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 3lap_1_C DATA FIRST_RESID 16 DATA SEQUENCE ANRAGRQARI VAILSSAQVR SQNELAALLA AEGIEVTQAT LSRDLEELGA DATA SEQUENCE VKLRGADGGT GIYVVPEXXX XXXGVSGGTD RMARLLGELL VSTDDSGNLA DATA SEQUENCE VLRTPPGAAH YLASAIDRAA LPQVVGTIAG DDTILVVARE PTTGAQLAGM DATA SEQUENCE FENLR 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 16 A HA 0.000 nan 4.320 nan 0.000 0.244 16 A C 0.000 177.582 177.584 -0.003 0.000 1.274 16 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 16 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 17 N N -0.634 118.064 118.700 -0.004 0.000 2.643 17 N HA 0.461 5.200 4.740 -0.001 0.000 0.305 17 N C 1.288 176.795 175.510 -0.005 0.000 1.283 17 N CA -0.588 52.459 53.050 -0.004 0.000 0.946 17 N CB 0.670 39.155 38.487 -0.004 0.000 1.149 17 N HN 0.688 nan 8.380 nan 0.000 0.600 18 R N 0.240 120.736 120.500 -0.006 0.000 2.094 18 R HA -0.157 4.182 4.340 -0.001 0.000 0.239 18 R C 1.733 178.029 176.300 -0.007 0.000 1.137 18 R CA 2.177 58.273 56.100 -0.007 0.000 0.943 18 R CB -0.504 29.793 30.300 -0.006 0.000 0.850 18 R HN 0.643 nan 8.270 nan 0.000 0.433 19 A N -0.248 122.569 122.820 -0.005 0.000 1.898 19 A HA -0.051 4.269 4.320 -0.001 0.000 0.216 19 A C 2.308 179.890 177.584 -0.004 0.000 1.181 19 A CA 1.683 53.717 52.037 -0.004 0.000 0.620 19 A CB -1.075 17.923 19.000 -0.003 0.000 0.819 19 A HN 0.568 nan 8.150 nan 0.000 0.442 20 G N -0.577 108.220 108.800 -0.004 0.000 2.421 20 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 20 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 20 G C 1.737 176.634 174.900 -0.004 0.000 1.171 20 G CA 1.031 46.128 45.100 -0.004 0.000 0.775 20 G HN 0.555 nan 8.290 nan 0.000 0.543 21 R N 0.149 120.645 120.500 -0.006 0.000 2.091 21 R HA -0.121 4.219 4.340 -0.001 0.000 0.238 21 R C 2.644 178.938 176.300 -0.011 0.000 1.136 21 R CA 1.870 57.965 56.100 -0.008 0.000 0.959 21 R CB -0.284 30.010 30.300 -0.010 0.000 0.856 21 R HN 0.450 nan 8.270 nan 0.000 0.437 22 Q N -0.656 119.137 119.800 -0.011 0.000 2.167 22 Q HA -0.073 4.266 4.340 -0.001 0.000 0.202 22 Q C 2.089 178.085 176.000 -0.007 0.000 0.970 22 Q CA 1.295 57.090 55.803 -0.012 0.000 0.855 22 Q CB 0.013 28.744 28.738 -0.011 0.000 0.911 22 Q HN 0.449 nan 8.270 nan 0.000 0.438 23 A N 1.408 124.226 122.820 -0.004 0.000 1.902 23 A HA -0.190 4.130 4.320 -0.001 0.000 0.217 23 A C 1.990 179.575 177.584 0.001 0.000 1.181 23 A CA 1.079 53.115 52.037 -0.001 0.000 0.623 23 A CB -0.314 18.686 19.000 -0.000 0.000 0.818 23 A HN 0.171 nan 8.150 nan 0.000 0.443 24 R N -0.292 120.208 120.500 -0.000 0.000 2.091 24 R HA -0.101 4.239 4.340 -0.001 0.000 0.238 24 R C 2.014 178.315 176.300 0.002 0.000 1.136 24 R CA 1.540 57.642 56.100 0.002 0.000 0.959 24 R CB -0.873 29.427 30.300 0.001 0.000 0.856 24 R HN 0.618 nan 8.270 nan 0.000 0.437 25 I N 0.626 121.193 120.570 -0.006 0.000 2.226 25 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 25 I C 2.423 178.538 176.117 -0.003 0.000 1.100 25 I CA 1.099 62.392 61.300 -0.013 0.000 1.374 25 I CB -0.292 37.690 38.000 -0.030 0.000 1.057 25 I HN -0.099 nan 8.210 nan 0.000 0.413 26 V N 1.041 120.956 119.914 0.001 0.000 2.332 26 V HA -0.330 3.789 4.120 -0.001 0.000 0.248 26 V C 2.705 178.808 176.094 0.014 0.000 1.055 26 V CA 2.083 64.389 62.300 0.010 0.000 1.038 26 V CB -1.063 30.765 31.823 0.009 0.000 0.651 26 V HN 0.512 nan 8.190 nan 0.000 0.450 27 A N -0.205 122.622 122.820 0.013 0.000 1.877 27 A HA -0.188 4.131 4.320 -0.001 0.000 0.216 27 A C 2.196 179.793 177.584 0.022 0.000 1.186 27 A CA 1.998 54.045 52.037 0.017 0.000 0.620 27 A CB -0.569 18.440 19.000 0.015 0.000 0.822 27 A HN 0.496 nan 8.150 nan 0.000 0.443 28 I N -0.220 120.362 120.570 0.020 0.000 2.208 28 I HA -0.268 3.901 4.170 -0.001 0.000 0.245 28 I C 2.222 178.357 176.117 0.029 0.000 1.097 28 I CA 1.211 62.526 61.300 0.025 0.000 1.363 28 I CB -0.249 37.762 38.000 0.018 0.000 1.051 28 I HN 0.296 nan 8.210 nan 0.000 0.413 29 L N 0.134 121.374 121.223 0.028 0.000 2.275 29 L HA -0.140 4.199 4.340 -0.001 0.000 0.215 29 L C 2.612 179.507 176.870 0.041 0.000 1.119 29 L CA 1.297 56.162 54.840 0.042 0.000 0.790 29 L CB -0.580 41.509 42.059 0.050 0.000 0.919 29 L HN 0.373 nan 8.230 nan 0.000 0.443 30 S N -1.468 114.251 115.700 0.033 0.000 2.446 30 S HA -0.078 4.391 4.470 -0.001 0.000 0.225 30 S C 1.944 176.561 174.600 0.028 0.000 1.016 30 S CA 0.632 58.849 58.200 0.029 0.000 0.943 30 S CB -0.086 63.129 63.200 0.025 0.000 0.786 30 S HN 0.465 nan 8.310 nan 0.000 0.508 31 S N 0.689 116.407 115.700 0.030 0.000 2.511 31 S HA 0.680 5.149 4.470 -0.001 0.000 0.214 31 S C 0.536 175.154 174.600 0.030 0.000 0.997 31 S CA -0.048 58.170 58.200 0.030 0.000 0.908 31 S CB 0.024 63.245 63.200 0.035 0.000 0.803 31 S HN 0.781 nan 8.310 nan 0.000 0.504 32 A N 0.831 123.671 122.820 0.033 0.000 2.387 32 A HA 0.808 5.127 4.320 -0.001 0.000 0.303 32 A C -1.258 176.348 177.584 0.036 0.000 1.145 32 A CA -0.936 51.120 52.037 0.031 0.000 0.801 32 A CB 1.063 20.082 19.000 0.032 0.000 1.342 32 A HN 0.253 nan 8.150 nan 0.000 0.440 33 Q N 0.547 120.367 119.800 0.033 0.000 2.509 33 Q HA 0.482 4.821 4.340 -0.001 0.000 0.236 33 Q C -1.086 174.946 176.000 0.053 0.000 1.073 33 Q CA -0.136 55.689 55.803 0.038 0.000 0.867 33 Q CB 1.423 30.174 28.738 0.022 0.000 1.181 33 Q HN 0.358 nan 8.270 nan 0.000 0.526 34 V N 3.332 123.298 119.914 0.088 0.000 2.364 34 V HA 0.240 4.359 4.120 -0.001 0.000 0.272 34 V C 0.774 176.980 176.094 0.186 0.000 1.036 34 V CA -0.401 61.975 62.300 0.128 0.000 0.880 34 V CB 1.242 33.148 31.823 0.139 0.000 0.991 34 V HN 0.669 nan 8.190 nan 0.000 0.460 35 R N 2.240 122.819 120.500 0.132 0.000 2.254 35 R HA 0.186 4.525 4.340 -0.001 0.000 0.195 35 R C 0.620 177.020 176.300 0.168 0.000 0.957 35 R CA 0.528 56.685 56.100 0.095 0.000 1.024 35 R CB 0.464 30.789 30.300 0.042 0.000 0.952 35 R HN 0.844 nan 8.270 nan 0.000 0.484 36 S N -2.118 113.719 115.700 0.229 0.000 2.588 36 S HA 0.184 4.654 4.470 -0.001 0.000 0.269 36 S C 0.174 174.852 174.600 0.129 0.000 1.157 36 S CA -0.978 57.362 58.200 0.233 0.000 0.824 36 S CB 1.671 64.939 63.200 0.113 0.000 1.126 36 S HN 0.015 nan 8.310 nan 0.000 0.464 37 Q N 0.693 120.530 119.800 0.062 0.000 2.224 37 Q HA -0.107 4.233 4.340 -0.001 0.000 0.203 37 Q C 1.752 177.736 176.000 -0.025 0.000 0.970 37 Q CA 1.614 57.379 55.803 -0.062 0.000 0.865 37 Q CB -0.389 28.306 28.738 -0.073 0.000 0.922 37 Q HN 0.808 nan 8.270 nan 0.000 0.445 38 N N 1.261 119.966 118.700 0.009 0.000 2.120 38 N HA -0.212 4.527 4.740 -0.001 0.000 0.188 38 N C 1.382 176.897 175.510 0.008 0.000 1.024 38 N CA 1.568 54.623 53.050 0.008 0.000 0.852 38 N CB 0.072 38.569 38.487 0.017 0.000 1.003 38 N HN 0.215 nan 8.380 nan 0.000 0.424 39 E N -0.632 119.580 120.200 0.020 0.000 2.077 39 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 39 E C 1.810 178.415 176.600 0.008 0.000 0.989 39 E CA 0.898 57.310 56.400 0.020 0.000 0.800 39 E CB -0.176 29.547 29.700 0.038 0.000 0.746 39 E HN 0.334 nan 8.360 nan 0.000 0.452 40 L N 0.851 122.068 121.223 -0.009 0.000 2.083 40 L HA -0.099 4.240 4.340 -0.001 0.000 0.209 40 L C 2.139 178.994 176.870 -0.024 0.000 1.083 40 L CA 1.846 56.668 54.840 -0.031 0.000 0.752 40 L CB -0.508 41.495 42.059 -0.092 0.000 0.899 40 L HN 0.022 nan 8.230 nan 0.000 0.433 41 A N -0.558 122.248 122.820 -0.023 0.000 1.933 41 A HA -0.060 4.260 4.320 -0.001 0.000 0.218 41 A C 2.441 180.023 177.584 -0.003 0.000 1.175 41 A CA 1.651 53.679 52.037 -0.015 0.000 0.628 41 A CB -1.037 17.955 19.000 -0.013 0.000 0.814 41 A HN 0.561 nan 8.150 nan 0.000 0.444 42 A N -0.299 122.522 122.820 0.001 0.000 1.898 42 A HA 0.022 4.341 4.320 -0.001 0.000 0.216 42 A C 2.138 179.730 177.584 0.012 0.000 1.181 42 A CA 1.376 53.416 52.037 0.006 0.000 0.620 42 A CB -0.597 18.405 19.000 0.004 0.000 0.819 42 A HN 0.444 nan 8.150 nan 0.000 0.442 43 L N -0.630 120.601 121.223 0.013 0.000 2.042 43 L HA -0.202 4.137 4.340 -0.001 0.000 0.210 43 L C 2.553 179.440 176.870 0.028 0.000 1.076 43 L CA 1.172 56.026 54.840 0.024 0.000 0.749 43 L CB -0.453 41.619 42.059 0.021 0.000 0.893 43 L HN 0.372 nan 8.230 nan 0.000 0.432 44 L N -0.902 120.330 121.223 0.014 0.000 2.056 44 L HA -0.154 4.185 4.340 -0.001 0.000 0.207 44 L C 2.785 179.667 176.870 0.020 0.000 1.078 44 L CA 1.030 55.878 54.840 0.013 0.000 0.749 44 L CB -0.621 41.438 42.059 -0.001 0.000 0.901 44 L HN 0.231 nan 8.230 nan 0.000 0.433 45 A N -0.084 122.747 122.820 0.018 0.000 1.972 45 A HA -0.130 4.189 4.320 -0.001 0.000 0.219 45 A C 2.485 180.091 177.584 0.036 0.000 1.169 45 A CA 1.468 53.518 52.037 0.021 0.000 0.635 45 A CB -0.588 18.421 19.000 0.015 0.000 0.810 45 A HN 0.396 nan 8.150 nan 0.000 0.446 46 A N 0.676 123.525 122.820 0.049 0.000 2.019 46 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 46 A C 1.527 179.174 177.584 0.104 0.000 1.164 46 A CA 1.408 53.496 52.037 0.085 0.000 0.644 46 A CB -0.441 18.619 19.000 0.100 0.000 0.805 46 A HN 0.755 nan 8.150 nan 0.000 0.449 47 E N -1.662 118.579 120.200 0.070 0.000 2.499 47 E HA 0.436 4.785 4.350 -0.001 0.000 0.207 47 E C 0.787 177.404 176.600 0.029 0.000 1.034 47 E CA 0.103 56.532 56.400 0.048 0.000 1.098 47 E CB -0.350 29.371 29.700 0.035 0.000 1.148 47 E HN 0.605 nan 8.360 nan 0.000 0.447 48 G N 1.402 110.220 108.800 0.031 0.000 2.179 48 G HA2 -0.313 3.647 3.960 -0.001 0.000 0.260 48 G HA3 -0.313 3.647 3.960 -0.001 0.000 0.260 48 G C 0.212 175.120 174.900 0.014 0.000 0.977 48 G CA 0.104 45.216 45.100 0.021 0.000 0.641 48 G HN 0.403 nan 8.290 nan 0.000 0.533 49 I N 1.868 122.446 120.570 0.013 0.000 2.312 49 I HA 0.307 4.476 4.170 -0.001 0.000 0.291 49 I C 0.006 176.126 176.117 0.005 0.000 1.031 49 I CA -0.171 61.133 61.300 0.006 0.000 1.293 49 I CB 0.912 38.914 38.000 0.003 0.000 1.403 49 I HN 0.079 nan 8.210 nan 0.000 0.484 50 E N 7.497 127.698 120.200 0.003 0.000 2.141 50 E HA 0.473 4.822 4.350 -0.001 0.000 0.259 50 E C -0.918 175.681 176.600 -0.003 0.000 0.883 50 E CA -0.459 55.942 56.400 0.001 0.000 0.744 50 E CB 2.169 31.871 29.700 0.003 0.000 1.150 50 E HN 0.436 nan 8.360 nan 0.000 0.420 51 V N -0.445 119.466 119.914 -0.006 0.000 3.160 51 V HA 0.643 4.762 4.120 -0.001 0.000 0.310 51 V C 0.233 176.321 176.094 -0.011 0.000 1.181 51 V CA -1.001 61.293 62.300 -0.009 0.000 1.047 51 V CB 1.561 33.376 31.823 -0.013 0.000 1.068 51 V HN 0.638 nan 8.190 nan 0.000 0.441 52 T N -1.457 113.091 114.554 -0.011 0.000 2.862 52 T HA 0.271 4.620 4.350 -0.001 0.000 0.276 52 T C 0.865 175.556 174.700 -0.016 0.000 0.974 52 T CA 0.230 62.324 62.100 -0.010 0.000 0.966 52 T CB 1.334 70.198 68.868 -0.007 0.000 1.072 52 T HN 0.911 nan 8.240 nan 0.000 0.538 53 Q N 0.289 120.080 119.800 -0.014 0.000 2.135 53 Q HA -0.161 4.178 4.340 -0.001 0.000 0.204 53 Q C 2.322 178.311 176.000 -0.019 0.000 0.981 53 Q CA 2.064 57.856 55.803 -0.018 0.000 0.856 53 Q CB -0.950 27.784 28.738 -0.008 0.000 0.902 53 Q HN 0.891 nan 8.270 nan 0.000 0.425 54 A N 0.149 122.962 122.820 -0.012 0.000 1.883 54 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 54 A C 2.316 179.891 177.584 -0.015 0.000 1.186 54 A CA 2.170 54.201 52.037 -0.010 0.000 0.624 54 A CB -1.060 17.937 19.000 -0.006 0.000 0.822 54 A HN 0.511 nan 8.150 nan 0.000 0.444 55 T N 0.594 115.138 114.554 -0.017 0.000 2.720 55 T HA -0.107 4.242 4.350 -0.001 0.000 0.268 55 T C 1.801 176.482 174.700 -0.032 0.000 1.037 55 T CA 1.518 63.606 62.100 -0.020 0.000 1.144 55 T CB -0.414 68.443 68.868 -0.018 0.000 0.864 55 T HN 0.375 nan 8.240 nan 0.000 0.444 56 L N 0.821 122.018 121.223 -0.043 0.000 2.046 56 L HA -0.104 4.235 4.340 -0.001 0.000 0.208 56 L C 2.896 179.716 176.870 -0.083 0.000 1.077 56 L CA 1.072 55.869 54.840 -0.072 0.000 0.747 56 L CB -0.720 41.286 42.059 -0.089 0.000 0.896 56 L HN 0.293 nan 8.230 nan 0.000 0.432 57 S N 0.194 115.860 115.700 -0.057 0.000 2.365 57 S HA -0.241 4.229 4.470 -0.001 0.000 0.225 57 S C 2.143 176.726 174.600 -0.028 0.000 1.039 57 S CA 1.635 59.813 58.200 -0.037 0.000 1.033 57 S CB -0.074 63.120 63.200 -0.011 0.000 0.887 57 S HN 0.348 nan 8.310 nan 0.000 0.447 58 R N 0.662 121.148 120.500 -0.022 0.000 2.075 58 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 58 R C 2.143 178.431 176.300 -0.020 0.000 1.126 58 R CA 1.589 57.680 56.100 -0.015 0.000 0.963 58 R CB -0.467 29.826 30.300 -0.011 0.000 0.858 58 R HN 0.419 nan 8.270 nan 0.000 0.435 59 D N 0.886 121.267 120.400 -0.032 0.000 2.116 59 D HA -0.171 4.468 4.640 -0.001 0.000 0.193 59 D C 1.945 178.222 176.300 -0.038 0.000 0.998 59 D CA 1.263 55.242 54.000 -0.035 0.000 0.836 59 D CB -0.155 40.617 40.800 -0.046 0.000 0.951 59 D HN 0.182 nan 8.370 nan 0.000 0.449 60 L N 0.626 121.813 121.223 -0.060 0.000 2.141 60 L HA -0.103 4.236 4.340 -0.001 0.000 0.209 60 L C 2.465 179.334 176.870 -0.002 0.000 1.094 60 L CA 0.856 55.661 54.840 -0.058 0.000 0.763 60 L CB -0.266 41.707 42.059 -0.142 0.000 0.908 60 L HN 0.043 nan 8.230 nan 0.000 0.437 61 E N 0.563 120.764 120.200 0.002 0.000 2.047 61 E HA -0.287 4.062 4.350 -0.001 0.000 0.191 61 E C 2.051 178.658 176.600 0.011 0.000 0.987 61 E CA 1.321 57.731 56.400 0.017 0.000 0.799 61 E CB 0.064 29.773 29.700 0.014 0.000 0.752 61 E HN 0.473 nan 8.360 nan 0.000 0.449 62 E N -0.109 120.093 120.200 0.003 0.000 2.118 62 E HA -0.191 4.158 4.350 -0.001 0.000 0.195 62 E C 1.951 178.554 176.600 0.005 0.000 0.992 62 E CA 0.644 57.045 56.400 0.002 0.000 0.804 62 E CB 0.087 29.786 29.700 -0.002 0.000 0.741 62 E HN 0.204 nan 8.360 nan 0.000 0.458 63 L N -0.022 121.204 121.223 0.004 0.000 2.376 63 L HA 0.074 4.413 4.340 -0.001 0.000 0.219 63 L C 1.668 178.549 176.870 0.018 0.000 1.133 63 L CA 1.712 56.556 54.840 0.008 0.000 0.816 63 L CB -0.738 41.322 42.059 0.003 0.000 0.933 63 L HN 0.419 nan 8.230 nan 0.000 0.449 64 G N -0.919 107.895 108.800 0.024 0.000 2.160 64 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.251 64 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.251 64 G C 0.595 175.524 174.900 0.049 0.000 1.008 64 G CA 0.330 45.449 45.100 0.031 0.000 0.724 64 G HN 0.726 nan 8.290 nan 0.000 0.514 65 A N -0.581 122.278 122.820 0.065 0.000 2.440 65 A HA 0.720 5.039 4.320 -0.001 0.000 0.251 65 A C 0.749 178.427 177.584 0.156 0.000 1.089 65 A CA 0.455 52.560 52.037 0.113 0.000 0.779 65 A CB 0.775 19.848 19.000 0.122 0.000 1.022 65 A HN 1.915 nan 8.150 nan 0.000 0.492 66 V N 0.205 120.199 119.914 0.133 0.000 2.769 66 V HA 0.597 4.716 4.120 -0.001 0.000 0.312 66 V C -0.140 175.937 176.094 -0.028 0.000 1.061 66 V CA -1.123 61.219 62.300 0.069 0.000 0.931 66 V CB 1.623 33.460 31.823 0.022 0.000 1.010 66 V HN 0.827 nan 8.190 nan 0.000 0.433 67 K N 3.690 123.968 120.400 -0.204 0.000 2.219 67 K HA 0.452 4.771 4.320 -0.001 0.000 0.280 67 K C -0.834 175.637 176.600 -0.215 0.000 1.104 67 K CA -0.341 55.675 56.287 -0.450 0.000 0.925 67 K CB 0.412 32.542 32.500 -0.616 0.000 1.261 67 K HN 0.796 nan 8.250 nan 0.000 0.445 68 L N 5.343 126.476 121.223 -0.151 0.000 2.325 68 L HA 0.508 4.848 4.340 -0.001 0.000 0.279 68 L C -0.368 176.459 176.870 -0.073 0.000 1.054 68 L CA -0.509 54.282 54.840 -0.081 0.000 0.804 68 L CB 0.923 42.956 42.059 -0.044 0.000 1.200 68 L HN 0.744 nan 8.230 nan 0.000 0.436 69 R N 2.534 123.002 120.500 -0.054 0.000 2.680 69 R HA 0.652 4.992 4.340 -0.001 0.000 0.269 69 R C -0.737 175.545 176.300 -0.029 0.000 1.026 69 R CA -0.759 55.316 56.100 -0.042 0.000 0.889 69 R CB 1.207 31.478 30.300 -0.048 0.000 1.241 69 R HN 0.575 nan 8.270 nan 0.000 0.463 70 G N 0.511 109.298 108.800 -0.023 0.000 2.543 70 G HA2 0.552 4.511 3.960 -0.001 0.000 0.267 70 G HA3 0.552 4.511 3.960 -0.001 0.000 0.267 70 G C -0.619 174.272 174.900 -0.016 0.000 1.406 70 G CA -0.616 44.474 45.100 -0.017 0.000 1.048 70 G HN 0.760 nan 8.290 nan 0.000 0.548 71 A N -0.431 122.381 122.820 -0.013 0.000 2.450 71 A HA 0.462 4.781 4.320 -0.001 0.000 0.255 71 A C 0.268 177.845 177.584 -0.011 0.000 1.096 71 A CA 0.228 52.258 52.037 -0.012 0.000 0.778 71 A CB -0.141 18.854 19.000 -0.009 0.000 1.031 71 A HN 0.768 nan 8.150 nan 0.000 0.494 72 D N 1.266 121.659 120.400 -0.012 0.000 2.689 72 D HA -0.169 4.470 4.640 -0.001 0.000 0.237 72 D C 0.801 177.093 176.300 -0.013 0.000 1.148 72 D CA 1.469 55.462 54.000 -0.011 0.000 0.656 72 D CB -1.329 39.465 40.800 -0.009 0.000 1.050 72 D HN 0.892 nan 8.370 nan 0.000 0.426 73 G N -0.667 108.123 108.800 -0.017 0.000 3.393 73 G HA2 0.468 4.427 3.960 -0.001 0.000 0.255 73 G HA3 0.468 4.427 3.960 -0.001 0.000 0.255 73 G C 1.086 175.972 174.900 -0.023 0.000 1.097 73 G CA 0.926 46.015 45.100 -0.019 0.000 0.780 73 G HN 0.777 nan 8.290 nan 0.000 0.540 74 G N 0.226 109.013 108.800 -0.021 0.000 2.525 74 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.248 74 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.248 74 G C 0.902 175.783 174.900 -0.032 0.000 1.238 74 G CA 0.423 45.509 45.100 -0.023 0.000 0.926 74 G HN 0.375 nan 8.290 nan 0.000 0.574 75 T N 1.601 116.133 114.554 -0.036 0.000 3.057 75 T HA 0.485 4.834 4.350 -0.001 0.000 0.254 75 T C 1.304 175.955 174.700 -0.081 0.000 1.094 75 T CA 2.074 64.146 62.100 -0.048 0.000 1.088 75 T CB -0.477 68.369 68.868 -0.036 0.000 0.934 75 T HN 2.487 nan 8.240 nan 0.000 0.497 76 G N 1.635 110.387 108.800 -0.080 0.000 2.619 76 G HA2 0.004 3.963 3.960 -0.001 0.000 0.686 76 G HA3 0.004 3.963 3.960 -0.001 0.000 0.686 76 G C -0.912 173.905 174.900 -0.137 0.000 1.256 76 G CA -0.583 44.447 45.100 -0.115 0.000 0.826 76 G HN 0.630 nan 8.290 nan 0.000 0.619 77 I N -2.206 118.283 120.570 -0.134 0.000 2.785 77 I HA 0.749 4.918 4.170 -0.001 0.000 0.302 77 I C -0.456 175.581 176.117 -0.134 0.000 1.069 77 I CA -1.690 59.549 61.300 -0.101 0.000 1.045 77 I CB 1.958 39.953 38.000 -0.009 0.000 1.236 77 I HN 0.509 nan 8.210 nan 0.000 0.429 78 Y N 3.896 124.198 120.300 0.003 0.000 2.442 78 Y HA 0.474 5.023 4.550 -0.001 0.000 0.330 78 Y C 0.548 176.451 175.900 0.004 0.000 1.129 78 Y CA -0.031 58.071 58.100 0.004 0.000 1.365 78 Y CB 1.312 39.775 38.460 0.004 0.000 1.233 78 Y HN 0.522 nan 8.280 nan 0.000 0.529 79 V N 2.534 122.538 119.914 0.149 0.000 3.007 79 V HA 0.822 4.941 4.120 -0.001 0.000 0.311 79 V C -1.155 174.990 176.094 0.085 0.000 1.120 79 V CA -1.087 61.269 62.300 0.093 0.000 0.980 79 V CB 1.638 33.489 31.823 0.047 0.000 1.033 79 V HN 0.574 nan 8.190 nan 0.000 0.429 80 V N 2.080 122.030 119.914 0.061 0.000 2.435 80 V HA 0.785 4.904 4.120 -0.001 0.000 0.290 80 V C -2.190 173.923 176.094 0.032 0.000 1.030 80 V CA -1.801 60.527 62.300 0.047 0.000 0.881 80 V CB 0.781 32.627 31.823 0.037 0.000 0.983 80 V HN 1.002 nan 8.190 nan 0.000 0.445 81 P HA 0.148 nan 4.420 nan 0.000 0.264 81 P C 0.023 177.333 177.300 0.017 0.000 1.173 81 P CA 0.762 63.874 63.100 0.020 0.000 0.761 81 P CB 0.093 31.804 31.700 0.018 0.000 0.794 90 V N 0.394 120.309 119.914 0.001 0.000 2.667 90 V HA 0.659 4.778 4.120 -0.001 0.000 0.308 90 V C 0.872 176.965 176.094 -0.001 0.000 1.048 90 V CA -0.642 61.659 62.300 0.001 0.000 0.928 90 V CB 1.634 33.459 31.823 0.003 0.000 1.004 90 V HN 0.839 nan 8.190 nan 0.000 0.444 91 S N 2.467 118.166 115.700 -0.002 0.000 2.558 91 S HA 0.332 4.801 4.470 -0.001 0.000 0.293 91 S C 1.343 175.941 174.600 -0.003 0.000 1.292 91 S CA 1.012 59.210 58.200 -0.003 0.000 1.063 91 S CB 0.047 63.245 63.200 -0.003 0.000 0.831 91 S HN 1.878 nan 8.310 nan 0.000 0.499 92 G N 3.444 112.241 108.800 -0.004 0.000 2.175 92 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.265 92 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.265 92 G C 1.080 175.976 174.900 -0.005 0.000 0.979 92 G CA 0.769 45.866 45.100 -0.005 0.000 0.663 92 G HN 1.201 nan 8.290 nan 0.000 0.533 93 G N 0.352 109.149 108.800 -0.005 0.000 2.529 93 G HA2 -0.160 3.800 3.960 -0.001 0.000 0.219 93 G HA3 -0.160 3.800 3.960 -0.001 0.000 0.219 93 G C 1.964 176.861 174.900 -0.006 0.000 1.177 93 G CA 2.697 47.794 45.100 -0.005 0.000 0.773 93 G HN 1.616 nan 8.290 nan 0.000 0.573 94 T N -2.031 112.519 114.554 -0.007 0.000 2.995 94 T HA -0.028 4.321 4.350 -0.001 0.000 0.269 94 T C 1.859 176.557 174.700 -0.003 0.000 1.091 94 T CA 1.758 63.855 62.100 -0.006 0.000 1.128 94 T CB -0.114 68.743 68.868 -0.018 0.000 0.891 94 T HN 0.254 nan 8.240 nan 0.000 0.492 95 D N 0.954 121.351 120.400 -0.006 0.000 2.149 95 D HA 0.000 4.639 4.640 -0.001 0.000 0.201 95 D C 2.362 178.658 176.300 -0.006 0.000 0.972 95 D CA 0.648 54.645 54.000 -0.004 0.000 0.835 95 D CB -0.196 40.602 40.800 -0.004 0.000 0.966 95 D HN 0.402 nan 8.370 nan 0.000 0.476 96 R N 0.005 120.498 120.500 -0.010 0.000 2.103 96 R HA -0.183 4.156 4.340 -0.001 0.000 0.242 96 R C 2.294 178.572 176.300 -0.037 0.000 1.142 96 R CA 1.611 57.698 56.100 -0.022 0.000 0.960 96 R CB -0.317 29.969 30.300 -0.024 0.000 0.858 96 R HN 0.306 nan 8.270 nan 0.000 0.439 97 M N -0.169 119.417 119.600 -0.023 0.000 2.099 97 M HA -0.068 4.411 4.480 -0.001 0.000 0.262 97 M C 2.143 178.448 176.300 0.008 0.000 1.067 97 M CA 2.090 57.382 55.300 -0.014 0.000 1.124 97 M CB -0.183 32.438 32.600 0.034 0.000 1.353 97 M HN 0.248 nan 8.290 nan 0.000 0.410 98 A N 0.715 123.547 122.820 0.020 0.000 1.978 98 A HA -0.202 4.117 4.320 -0.001 0.000 0.220 98 A C 2.236 179.829 177.584 0.014 0.000 1.170 98 A CA 1.836 53.890 52.037 0.029 0.000 0.636 98 A CB -0.877 18.134 19.000 0.019 0.000 0.810 98 A HN 0.659 nan 8.150 nan 0.000 0.448 99 R N -0.546 119.955 120.500 0.001 0.000 2.105 99 R HA -0.089 4.250 4.340 -0.001 0.000 0.239 99 R C 1.670 177.968 176.300 -0.004 0.000 1.135 99 R CA 1.612 57.711 56.100 -0.001 0.000 0.967 99 R CB -0.324 29.973 30.300 -0.005 0.000 0.861 99 R HN 0.571 nan 8.270 nan 0.000 0.442 100 L N 0.424 121.632 121.223 -0.026 0.000 2.492 100 L HA -0.030 4.309 4.340 -0.001 0.000 0.223 100 L C 1.996 178.855 176.870 -0.018 0.000 1.132 100 L CA 0.174 54.992 54.840 -0.037 0.000 0.850 100 L CB -0.098 41.886 42.059 -0.124 0.000 0.966 100 L HN 0.214 nan 8.230 nan 0.000 0.454 101 L N -0.250 120.971 121.223 -0.004 0.000 2.093 101 L HA -0.089 4.251 4.340 -0.001 0.000 0.208 101 L C 2.696 179.570 176.870 0.007 0.000 1.085 101 L CA 1.343 56.186 54.840 0.004 0.000 0.755 101 L CB -1.160 40.923 42.059 0.040 0.000 0.904 101 L HN 0.306 nan 8.230 nan 0.000 0.435 102 G N 0.101 108.909 108.800 0.012 0.000 2.440 102 G HA2 -0.229 3.731 3.960 -0.001 0.000 0.218 102 G HA3 -0.229 3.731 3.960 -0.001 0.000 0.218 102 G C 1.427 176.335 174.900 0.013 0.000 1.154 102 G CA 0.751 45.858 45.100 0.013 0.000 0.767 102 G HN 0.483 nan 8.290 nan 0.000 0.552 103 E N -0.042 120.168 120.200 0.017 0.000 2.033 103 E HA 0.075 4.424 4.350 -0.001 0.000 0.189 103 E C 2.316 178.928 176.600 0.020 0.000 0.979 103 E CA 0.608 57.023 56.400 0.025 0.000 0.802 103 E CB -0.136 29.590 29.700 0.043 0.000 0.763 103 E HN 0.390 nan 8.360 nan 0.000 0.449 104 L N 0.513 121.743 121.223 0.012 0.000 2.638 104 L HA 0.227 4.566 4.340 -0.001 0.000 0.232 104 L C 0.812 177.669 176.870 -0.022 0.000 1.099 104 L CA -0.213 54.631 54.840 0.006 0.000 0.883 104 L CB 0.582 42.648 42.059 0.013 0.000 1.136 104 L HN 0.101 nan 8.230 nan 0.000 0.492 105 L N 1.198 122.404 121.223 -0.029 0.000 2.282 105 L HA 0.156 4.495 4.340 -0.001 0.000 0.287 105 L C 1.000 177.852 176.870 -0.029 0.000 1.075 105 L CA -0.176 54.635 54.840 -0.048 0.000 0.839 105 L CB 1.586 43.618 42.059 -0.045 0.000 1.219 105 L HN -0.062 nan 8.230 nan 0.000 0.434 106 V N 2.867 122.761 119.914 -0.032 0.000 2.346 106 V HA -0.032 4.087 4.120 -0.001 0.000 0.244 106 V C 0.920 177.002 176.094 -0.020 0.000 1.037 106 V CA 1.337 63.625 62.300 -0.021 0.000 1.029 106 V CB 0.132 31.943 31.823 -0.020 0.000 0.663 106 V HN 0.902 nan 8.190 nan 0.000 0.454 107 S N -1.127 114.555 115.700 -0.031 0.000 2.587 107 S HA 0.586 5.055 4.470 -0.001 0.000 0.269 107 S C -0.637 173.942 174.600 -0.035 0.000 1.154 107 S CA -0.116 58.071 58.200 -0.023 0.000 0.824 107 S CB 2.135 65.325 63.200 -0.016 0.000 1.118 107 S HN 0.455 nan 8.310 nan 0.000 0.462 108 T N -1.079 113.466 114.554 -0.015 0.000 2.924 108 T HA 0.865 5.215 4.350 -0.001 0.000 0.291 108 T C -1.273 173.430 174.700 0.005 0.000 1.045 108 T CA -0.371 61.723 62.100 -0.010 0.000 1.015 108 T CB 1.929 70.818 68.868 0.035 0.000 1.103 108 T HN 0.783 nan 8.240 nan 0.000 0.496 109 D N -0.714 119.690 120.400 0.007 0.000 2.779 109 D HA 0.412 5.051 4.640 -0.001 0.000 0.331 109 D C -1.945 174.366 176.300 0.018 0.000 1.331 109 D CA -0.118 53.889 54.000 0.011 0.000 0.866 109 D CB 2.360 43.160 40.800 -0.000 0.000 1.409 109 D HN 0.928 nan 8.370 nan 0.000 0.486 110 D N -1.124 119.285 120.400 0.016 0.000 2.622 110 D HA 0.484 5.123 4.640 -0.001 0.000 0.255 110 D C -1.518 174.790 176.300 0.013 0.000 1.246 110 D CA -0.410 53.602 54.000 0.020 0.000 0.795 110 D CB 1.576 42.393 40.800 0.029 0.000 1.369 110 D HN 0.196 nan 8.370 nan 0.000 0.425 111 S N -0.178 115.529 115.700 0.013 0.000 2.605 111 S HA 0.544 5.013 4.470 -0.001 0.000 0.279 111 S C 0.467 175.073 174.600 0.010 0.000 1.166 111 S CA 0.841 59.047 58.200 0.009 0.000 0.975 111 S CB 0.650 63.853 63.200 0.006 0.000 1.111 111 S HN 1.454 nan 8.310 nan 0.000 0.465 112 G N 5.216 114.022 108.800 0.009 0.000 2.651 112 G HA2 -0.380 3.580 3.960 -0.001 0.000 0.315 112 G HA3 -0.380 3.580 3.960 -0.001 0.000 0.315 112 G C 0.484 175.391 174.900 0.012 0.000 1.258 112 G CA 0.821 45.926 45.100 0.009 0.000 1.002 112 G HN 1.536 nan 8.290 nan 0.000 0.551 113 N N 1.242 119.949 118.700 0.012 0.000 2.421 113 N HA 0.223 4.962 4.740 -0.001 0.000 0.201 113 N C 0.372 175.895 175.510 0.021 0.000 1.198 113 N CA 0.409 53.468 53.050 0.015 0.000 0.838 113 N CB -0.179 38.315 38.487 0.012 0.000 1.011 113 N HN 0.627 nan 8.380 nan 0.000 0.463 114 L N 0.294 121.529 121.223 0.021 0.000 2.341 114 L HA 0.701 5.040 4.340 -0.001 0.000 0.278 114 L C -0.221 176.669 176.870 0.034 0.000 1.005 114 L CA -1.201 53.654 54.840 0.025 0.000 0.818 114 L CB 1.914 43.981 42.059 0.013 0.000 1.259 114 L HN -0.019 nan 8.230 nan 0.000 0.418 115 A N 3.285 126.136 122.820 0.053 0.000 2.301 115 A HA 0.738 5.057 4.320 -0.001 0.000 0.312 115 A C -0.544 177.046 177.584 0.010 0.000 1.182 115 A CA -0.458 51.616 52.037 0.061 0.000 0.826 115 A CB 1.206 20.298 19.000 0.153 0.000 1.134 115 A HN 0.421 nan 8.150 nan 0.000 0.501 116 V N 4.287 124.194 119.914 -0.011 0.000 2.350 116 V HA 0.334 4.453 4.120 -0.001 0.000 0.285 116 V C -0.296 175.755 176.094 -0.073 0.000 1.014 116 V CA -0.175 62.101 62.300 -0.041 0.000 0.831 116 V CB 0.821 32.628 31.823 -0.026 0.000 1.000 116 V HN 0.740 nan 8.190 nan 0.000 0.433 117 L N 5.802 126.951 121.223 -0.123 0.000 2.317 117 L HA 0.710 5.049 4.340 -0.001 0.000 0.281 117 L C 0.011 176.811 176.870 -0.117 0.000 1.024 117 L CA -0.790 53.954 54.840 -0.160 0.000 0.810 117 L CB 1.572 43.459 42.059 -0.287 0.000 1.240 117 L HN 0.480 nan 8.230 nan 0.000 0.427 118 R N 1.440 121.885 120.500 -0.093 0.000 2.589 118 R HA 0.671 5.010 4.340 -0.001 0.000 0.293 118 R C -0.289 175.972 176.300 -0.065 0.000 0.963 118 R CA -0.534 55.525 56.100 -0.069 0.000 0.905 118 R CB 2.167 32.440 30.300 -0.045 0.000 1.144 118 R HN 0.787 nan 8.270 nan 0.000 0.459 119 T N -1.347 113.175 114.554 -0.053 0.000 2.887 119 T HA 0.596 4.945 4.350 -0.001 0.000 0.292 119 T C -2.738 171.951 174.700 -0.017 0.000 1.087 119 T CA -2.308 59.770 62.100 -0.037 0.000 1.009 119 T CB 2.110 70.955 68.868 -0.038 0.000 1.203 119 T HN 0.151 nan 8.240 nan 0.000 0.518 120 P HA 0.304 nan 4.420 nan 0.000 0.270 120 P C -2.612 174.695 177.300 0.011 0.000 1.223 120 P CA -1.051 62.053 63.100 0.006 0.000 0.785 120 P CB -0.828 30.881 31.700 0.016 0.000 0.923 121 P HA 0.005 nan 4.420 nan 0.000 0.262 121 P C 1.065 178.385 177.300 0.034 0.000 1.182 121 P CA 1.561 64.672 63.100 0.017 0.000 0.761 121 P CB -0.090 31.618 31.700 0.014 0.000 0.795 122 G N 2.975 111.807 108.800 0.053 0.000 2.267 122 G HA2 -0.360 3.600 3.960 -0.001 0.000 0.257 122 G HA3 -0.360 3.600 3.960 -0.001 0.000 0.257 122 G C 1.062 176.045 174.900 0.138 0.000 0.998 122 G CA 0.382 45.541 45.100 0.099 0.000 0.620 122 G HN 0.702 nan 8.290 nan 0.000 0.529 123 A N 0.306 123.179 122.820 0.088 0.000 2.169 123 A HA 0.696 5.015 4.320 -0.001 0.000 0.212 123 A C 2.602 180.242 177.584 0.094 0.000 1.153 123 A CA 1.676 53.783 52.037 0.116 0.000 0.756 123 A CB -0.489 18.565 19.000 0.089 0.000 0.813 123 A HN 1.732 nan 8.150 nan 0.000 0.471 124 A N 0.103 122.914 122.820 -0.015 0.000 1.883 124 A HA -0.224 4.096 4.320 -0.001 0.000 0.217 124 A C 1.967 179.471 177.584 -0.133 0.000 1.186 124 A CA 1.632 53.585 52.037 -0.140 0.000 0.624 124 A CB -1.011 17.829 19.000 -0.267 0.000 0.822 124 A HN 0.705 nan 8.150 nan 0.000 0.444 125 H N -2.736 116.365 119.070 0.052 0.000 2.387 125 H HA -0.185 4.371 4.556 -0.001 0.000 0.299 125 H C 2.053 177.453 175.328 0.120 0.000 1.090 125 H CA 1.799 57.887 56.048 0.066 0.000 1.332 125 H CB -0.528 29.270 29.762 0.061 0.000 1.386 125 H HN 0.768 nan 8.280 nan 0.000 0.516 126 Y N 1.093 121.462 120.300 0.116 0.000 2.163 126 Y HA -0.203 4.347 4.550 -0.001 0.000 0.288 126 Y C 2.631 178.546 175.900 0.026 0.000 1.136 126 Y CA 0.583 58.719 58.100 0.060 0.000 1.147 126 Y CB -0.002 38.486 38.460 0.047 0.000 0.987 126 Y HN 0.069 nan 8.280 nan 0.000 0.509 127 L N 0.536 121.738 121.223 -0.035 0.000 2.109 127 L HA -0.013 4.326 4.340 -0.001 0.000 0.207 127 L C 2.377 179.178 176.870 -0.114 0.000 1.086 127 L CA 1.971 56.719 54.840 -0.154 0.000 0.760 127 L CB -1.114 40.877 42.059 -0.114 0.000 0.910 127 L HN 0.215 nan 8.230 nan 0.000 0.437 128 A N -1.370 121.412 122.820 -0.064 0.000 1.933 128 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 128 A C 2.518 180.094 177.584 -0.014 0.000 1.175 128 A CA 1.803 53.811 52.037 -0.047 0.000 0.628 128 A CB -1.131 17.843 19.000 -0.042 0.000 0.814 128 A HN 0.545 nan 8.150 nan 0.000 0.444 129 S N -0.214 115.490 115.700 0.008 0.000 2.370 129 S HA -0.111 4.359 4.470 -0.001 0.000 0.226 129 S C 2.166 176.754 174.600 -0.021 0.000 1.033 129 S CA 1.770 59.982 58.200 0.020 0.000 1.011 129 S CB -0.487 62.756 63.200 0.073 0.000 0.852 129 S HN 0.850 nan 8.310 nan 0.000 0.457 130 A N 1.224 123.990 122.820 -0.091 0.000 1.930 130 A HA 0.044 4.363 4.320 -0.001 0.000 0.217 130 A C 2.120 179.688 177.584 -0.028 0.000 1.175 130 A CA 1.430 53.410 52.037 -0.095 0.000 0.627 130 A CB -0.747 18.140 19.000 -0.187 0.000 0.815 130 A HN 0.638 nan 8.150 nan 0.000 0.443 131 I N 0.034 120.601 120.570 -0.006 0.000 2.163 131 I HA -0.271 3.899 4.170 -0.001 0.000 0.243 131 I C 1.941 178.087 176.117 0.048 0.000 1.085 131 I CA 1.580 62.917 61.300 0.061 0.000 1.347 131 I CB -0.583 37.470 38.000 0.088 0.000 1.044 131 I HN 0.242 nan 8.210 nan 0.000 0.408 132 D N 0.879 121.296 120.400 0.029 0.000 2.116 132 D HA -0.182 4.457 4.640 -0.001 0.000 0.193 132 D C 2.326 178.638 176.300 0.020 0.000 0.998 132 D CA 1.326 55.343 54.000 0.027 0.000 0.836 132 D CB -0.320 40.495 40.800 0.025 0.000 0.951 132 D HN 0.325 nan 8.370 nan 0.000 0.449 133 R N 0.421 120.929 120.500 0.013 0.000 2.148 133 R HA 0.051 4.390 4.340 -0.001 0.000 0.227 133 R C 2.172 178.477 176.300 0.008 0.000 1.103 133 R CA 0.891 56.997 56.100 0.009 0.000 0.983 133 R CB -0.156 30.147 30.300 0.005 0.000 0.874 133 R HN 0.091 nan 8.270 nan 0.000 0.451 134 A N 1.248 124.074 122.820 0.010 0.000 2.067 134 A HA 0.102 4.421 4.320 -0.001 0.000 0.219 134 A C 1.349 178.936 177.584 0.005 0.000 1.158 134 A CA 0.886 52.927 52.037 0.007 0.000 0.661 134 A CB -0.191 18.817 19.000 0.014 0.000 0.801 134 A HN 0.347 nan 8.150 nan 0.000 0.452 135 A N -1.361 121.466 122.820 0.011 0.000 2.560 135 A HA -0.136 4.184 4.320 -0.001 0.000 0.299 135 A C 0.197 177.780 177.584 -0.001 0.000 1.484 135 A CA 0.809 52.851 52.037 0.008 0.000 0.749 135 A CB -2.539 16.464 19.000 0.005 0.000 1.072 135 A HN 0.706 nan 8.150 nan 0.000 0.426 136 L N -1.122 120.099 121.223 -0.004 0.000 2.499 136 L HA 0.176 4.516 4.340 -0.001 0.000 0.273 136 L C -0.759 176.101 176.870 -0.017 0.000 1.195 136 L CA -1.238 53.588 54.840 -0.023 0.000 0.882 136 L CB 0.048 42.078 42.059 -0.049 0.000 1.133 136 L HN 0.180 nan 8.230 nan 0.000 0.483 137 P HA -0.123 nan 4.420 nan 0.000 0.223 137 P C 0.791 178.081 177.300 -0.016 0.000 1.151 137 P CA 0.926 64.016 63.100 -0.016 0.000 0.787 137 P CB 0.213 31.902 31.700 -0.018 0.000 0.788 138 Q N -1.170 118.614 119.800 -0.027 0.000 2.403 138 Q HA 0.104 4.443 4.340 -0.001 0.000 0.203 138 Q C 0.004 175.997 176.000 -0.011 0.000 0.932 138 Q CA 0.329 56.117 55.803 -0.025 0.000 0.945 138 Q CB 0.008 28.720 28.738 -0.044 0.000 1.045 138 Q HN 0.080 nan 8.270 nan 0.000 0.511 139 V N 0.600 120.514 119.914 -0.001 0.000 2.357 139 V HA 0.119 4.238 4.120 -0.001 0.000 0.284 139 V C 0.883 176.989 176.094 0.021 0.000 1.018 139 V CA -0.323 61.991 62.300 0.023 0.000 0.841 139 V CB 1.692 33.542 31.823 0.045 0.000 0.991 139 V HN -0.029 nan 8.190 nan 0.000 0.437 140 V N 3.941 123.869 119.914 0.022 0.000 2.453 140 V HA 0.306 4.425 4.120 -0.001 0.000 0.247 140 V C 1.156 177.263 176.094 0.021 0.000 1.048 140 V CA 1.732 64.043 62.300 0.018 0.000 1.049 140 V CB -0.550 31.282 31.823 0.015 0.000 0.672 140 V HN 1.025 nan 8.190 nan 0.000 0.457 141 G N -0.789 108.028 108.800 0.028 0.000 2.322 141 G HA2 0.494 4.453 3.960 -0.001 0.000 0.295 141 G HA3 0.494 4.453 3.960 -0.001 0.000 0.295 141 G C -0.875 174.043 174.900 0.029 0.000 1.369 141 G CA 0.107 45.224 45.100 0.027 0.000 0.821 141 G HN 0.298 nan 8.290 nan 0.000 0.536 142 T N -1.902 112.665 114.554 0.022 0.000 2.906 142 T HA 0.784 5.133 4.350 -0.001 0.000 0.295 142 T C -0.841 173.861 174.700 0.003 0.000 1.061 142 T CA -0.823 61.283 62.100 0.010 0.000 1.000 142 T CB 1.962 70.833 68.868 0.004 0.000 1.103 142 T HN 0.750 nan 8.240 nan 0.000 0.486 143 I N 1.500 122.063 120.570 -0.012 0.000 2.533 143 I HA 0.617 4.786 4.170 -0.001 0.000 0.290 143 I C -0.025 176.060 176.117 -0.053 0.000 1.056 143 I CA -1.009 60.281 61.300 -0.016 0.000 1.057 143 I CB 1.548 39.542 38.000 -0.009 0.000 1.240 143 I HN 1.048 nan 8.210 nan 0.000 0.423 144 A N 4.220 126.995 122.820 -0.075 0.000 2.317 144 A HA 0.836 5.156 4.320 -0.001 0.000 0.327 144 A C 0.372 177.826 177.584 -0.218 0.000 1.178 144 A CA -0.154 51.768 52.037 -0.190 0.000 0.817 144 A CB 1.418 20.238 19.000 -0.299 0.000 1.189 144 A HN 0.881 nan 8.150 nan 0.000 0.489 145 G N 0.238 108.906 108.800 -0.220 0.000 3.411 145 G HA2 0.324 4.283 3.960 -0.001 0.000 0.186 145 G HA3 0.324 4.283 3.960 -0.001 0.000 0.186 145 G C 0.433 175.177 174.900 -0.261 0.000 1.766 145 G CA 0.938 45.947 45.100 -0.152 0.000 0.971 145 G HN 0.643 nan 8.290 nan 0.000 0.590 146 D N -1.221 119.117 120.400 -0.104 0.000 2.431 146 D HA 0.040 4.679 4.640 -0.001 0.000 0.235 146 D C 1.052 177.315 176.300 -0.061 0.000 0.980 146 D CA 1.170 55.153 54.000 -0.030 0.000 0.912 146 D CB 0.334 41.158 40.800 0.040 0.000 1.056 146 D HN 0.291 nan 8.370 nan 0.000 0.494 147 D N -1.345 119.017 120.400 -0.062 0.000 2.582 147 D HA 0.166 4.805 4.640 -0.001 0.000 0.246 147 D C -0.649 175.609 176.300 -0.069 0.000 1.334 147 D CA -0.144 53.825 54.000 -0.052 0.000 0.805 147 D CB 0.277 41.062 40.800 -0.026 0.000 1.087 147 D HN -0.092 nan 8.370 nan 0.000 0.499 148 T N 0.375 114.873 114.554 -0.093 0.000 2.933 148 T HA 0.583 4.932 4.350 -0.001 0.000 0.305 148 T C -0.553 174.079 174.700 -0.115 0.000 1.092 148 T CA -0.540 61.506 62.100 -0.090 0.000 1.008 148 T CB 1.901 70.730 68.868 -0.065 0.000 1.102 148 T HN 0.019 nan 8.240 nan 0.000 0.469 149 I N 2.586 123.086 120.570 -0.117 0.000 2.465 149 I HA 0.421 4.590 4.170 -0.001 0.000 0.291 149 I C -1.129 174.932 176.117 -0.092 0.000 1.014 149 I CA -1.030 60.199 61.300 -0.119 0.000 1.093 149 I CB 1.777 39.686 38.000 -0.152 0.000 1.267 149 I HN 0.268 nan 8.210 nan 0.000 0.431 150 L N 7.173 128.358 121.223 -0.063 0.000 2.264 150 L HA 0.427 4.766 4.340 -0.001 0.000 0.289 150 L C -0.304 176.553 176.870 -0.022 0.000 1.044 150 L CA -0.285 54.533 54.840 -0.036 0.000 0.807 150 L CB 1.493 43.540 42.059 -0.021 0.000 1.192 150 L HN 0.261 nan 8.230 nan 0.000 0.425 151 V N 5.098 125.011 119.914 -0.001 0.000 2.384 151 V HA 0.400 4.520 4.120 -0.001 0.000 0.287 151 V C -0.094 176.033 176.094 0.055 0.000 1.020 151 V CA -0.868 61.459 62.300 0.045 0.000 0.850 151 V CB 1.740 33.634 31.823 0.118 0.000 0.987 151 V HN 0.370 nan 8.190 nan 0.000 0.436 152 V N 4.708 124.649 119.914 0.045 0.000 2.385 152 V HA 0.576 4.696 4.120 -0.001 0.000 0.269 152 V C 0.790 176.907 176.094 0.038 0.000 1.043 152 V CA -0.361 61.959 62.300 0.034 0.000 0.906 152 V CB 1.287 33.123 31.823 0.023 0.000 0.995 152 V HN 0.984 nan 8.190 nan 0.000 0.467 153 A N 5.519 128.359 122.820 0.034 0.000 2.388 153 A HA 0.517 4.836 4.320 -0.001 0.000 0.257 153 A C 0.420 178.013 177.584 0.014 0.000 1.095 153 A CA -0.415 51.637 52.037 0.025 0.000 0.791 153 A CB 0.165 19.178 19.000 0.022 0.000 1.029 153 A HN 0.877 nan 8.150 nan 0.000 0.489 154 R N 2.222 122.727 120.500 0.008 0.000 2.267 154 R HA 0.177 4.516 4.340 -0.001 0.000 0.319 154 R C -0.400 175.901 176.300 0.001 0.000 1.067 154 R CA -0.135 55.968 56.100 0.004 0.000 0.936 154 R CB 0.292 30.592 30.300 0.000 0.000 1.006 154 R HN 0.822 nan 8.270 nan 0.000 0.452 155 E N 5.230 125.431 120.200 0.002 0.000 2.442 155 E HA -0.017 4.333 4.350 -0.001 0.000 0.262 155 E C -1.536 175.063 176.600 -0.002 0.000 1.004 155 E CA -1.147 55.254 56.400 0.000 0.000 0.928 155 E CB 0.655 30.355 29.700 0.001 0.000 0.937 155 E HN 0.564 nan 8.360 nan 0.000 0.446 156 P HA 0.038 nan 4.420 nan 0.000 0.261 156 P C -0.466 176.832 177.300 -0.004 0.000 1.352 156 P CA -0.104 62.994 63.100 -0.003 0.000 0.891 156 P CB 0.266 31.964 31.700 -0.003 0.000 1.383 157 T N 1.557 116.108 114.554 -0.006 0.000 2.934 157 T HA 0.188 4.537 4.350 -0.001 0.000 0.306 157 T C 0.859 175.559 174.700 -0.001 0.000 1.042 157 T CA 0.521 62.617 62.100 -0.008 0.000 1.145 157 T CB 0.238 69.098 68.868 -0.014 0.000 0.982 157 T HN 0.302 nan 8.240 nan 0.000 0.544 158 T N 0.079 114.633 114.554 0.000 0.000 2.927 158 T HA 0.534 4.883 4.350 -0.001 0.000 0.281 158 T C 1.786 176.496 174.700 0.016 0.000 0.998 158 T CA -0.463 61.641 62.100 0.007 0.000 1.019 158 T CB 1.426 70.298 68.868 0.006 0.000 1.061 158 T HN 0.501 nan 8.240 nan 0.000 0.518 159 G N 0.255 109.069 108.800 0.023 0.000 2.442 159 G HA2 -0.078 3.881 3.960 -0.001 0.000 0.219 159 G HA3 -0.078 3.881 3.960 -0.001 0.000 0.219 159 G C 1.698 176.624 174.900 0.043 0.000 1.141 159 G CA 0.817 45.940 45.100 0.039 0.000 0.763 159 G HN 1.100 nan 8.290 nan 0.000 0.554 160 A N 0.287 123.123 122.820 0.028 0.000 1.902 160 A HA -0.113 4.206 4.320 -0.001 0.000 0.217 160 A C 2.294 179.891 177.584 0.022 0.000 1.181 160 A CA 2.078 54.131 52.037 0.026 0.000 0.623 160 A CB -0.513 18.496 19.000 0.015 0.000 0.818 160 A HN 0.497 nan 8.150 nan 0.000 0.443 161 Q N -1.014 118.791 119.800 0.009 0.000 2.079 161 Q HA -0.160 4.180 4.340 -0.001 0.000 0.200 161 Q C 1.869 177.855 176.000 -0.024 0.000 0.974 161 Q CA 1.425 57.222 55.803 -0.010 0.000 0.840 161 Q CB -0.220 28.506 28.738 -0.020 0.000 0.898 161 Q HN 0.416 nan 8.270 nan 0.000 0.430 162 L N 0.808 122.026 121.223 -0.007 0.000 2.013 162 L HA -0.177 4.162 4.340 -0.001 0.000 0.212 162 L C 2.459 179.374 176.870 0.075 0.000 1.073 162 L CA 2.182 57.010 54.840 -0.019 0.000 0.753 162 L CB -1.379 40.734 42.059 0.090 0.000 0.890 162 L HN 0.366 nan 8.230 nan 0.000 0.432 163 A N -0.853 122.059 122.820 0.154 0.000 1.902 163 A HA -0.121 4.198 4.320 -0.001 0.000 0.217 163 A C 2.410 180.072 177.584 0.130 0.000 1.181 163 A CA 1.712 53.872 52.037 0.205 0.000 0.623 163 A CB -1.306 17.763 19.000 0.115 0.000 0.818 163 A HN 0.463 nan 8.150 nan 0.000 0.443 164 G N -0.814 108.015 108.800 0.048 0.000 2.422 164 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 164 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 164 G C 1.637 176.524 174.900 -0.021 0.000 1.146 164 G CA 1.159 46.268 45.100 0.015 0.000 0.769 164 G HN 0.498 nan 8.290 nan 0.000 0.547 165 M N -0.487 119.057 119.600 -0.094 0.000 2.080 165 M HA -0.033 4.447 4.480 -0.001 0.000 0.260 165 M C 2.308 178.486 176.300 -0.204 0.000 1.068 165 M CA 1.553 56.733 55.300 -0.199 0.000 1.109 165 M CB -0.262 32.132 32.600 -0.344 0.000 1.342 165 M HN 0.201 nan 8.290 nan 0.000 0.405 166 F N 1.205 121.148 119.950 -0.013 0.000 2.126 166 F HA -0.214 4.313 4.527 -0.001 0.000 0.299 166 F C 2.550 178.343 175.800 -0.013 0.000 1.096 166 F CA 1.417 59.408 58.000 -0.015 0.000 1.255 166 F CB -0.892 38.098 39.000 -0.016 0.000 0.997 166 F HN 0.219 nan 8.300 nan 0.000 0.479 167 E N -0.127 120.163 120.200 0.150 0.000 2.153 167 E HA -0.216 4.133 4.350 -0.001 0.000 0.194 167 E C 1.955 178.583 176.600 0.046 0.000 0.988 167 E CA 0.824 57.274 56.400 0.083 0.000 0.811 167 E CB -0.725 29.010 29.700 0.059 0.000 0.746 167 E HN 0.517 nan 8.360 nan 0.000 0.466 168 N N 0.470 119.182 118.700 0.021 0.000 2.354 168 N HA -0.054 4.685 4.740 -0.001 0.000 0.179 168 N C 1.805 177.315 175.510 0.000 0.000 1.021 168 N CA 0.208 53.258 53.050 0.001 0.000 0.887 168 N CB 0.173 38.648 38.487 -0.021 0.000 0.974 168 N HN 0.137 nan 8.380 nan 0.000 0.437 169 L N 0.800 122.026 121.223 0.006 0.000 2.395 169 L HA 0.048 4.387 4.340 -0.001 0.000 0.218 169 L C 1.443 178.331 176.870 0.031 0.000 1.130 169 L CA 0.127 54.974 54.840 0.011 0.000 0.826 169 L CB -0.136 41.929 42.059 0.009 0.000 0.941 169 L HN 0.097 nan 8.230 nan 0.000 0.451 170 R N 0.000 120.526 120.500 0.043 0.000 2.786 170 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 170 R CA 0.000 56.123 56.100 0.038 0.000 0.921 170 R CB 0.000 30.322 30.300 0.036 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535