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_B 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 0.000 176.617 176.600 0.028 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.510 32.500 0.016 0.000 1.064 3 D N 0.273 120.680 120.400 0.012 0.000 2.475 3 D HA -0.012 4.628 4.640 0.000 0.000 0.306 3 D C 0.545 176.830 176.300 -0.025 0.000 1.304 3 D CA -0.115 53.883 54.000 -0.002 0.000 0.862 3 D CB -0.041 40.755 40.800 -0.006 0.000 1.306 3 D HN 0.085 nan 8.370 nan 0.000 0.494 4 E N 0.733 120.916 120.200 -0.029 0.000 2.416 4 E HA 0.095 4.445 4.350 0.000 0.000 0.189 4 E C 1.067 177.628 176.600 -0.065 0.000 1.091 4 E CA 0.297 56.661 56.400 -0.059 0.000 0.889 4 E CB 0.346 30.008 29.700 -0.064 0.000 1.015 4 E HN 0.271 nan 8.360 nan 0.000 0.479 5 V N -5.261 114.629 119.914 -0.039 0.000 3.372 5 V HA 0.452 4.572 4.120 0.000 0.000 0.304 5 V C 1.406 177.446 176.094 -0.090 0.000 1.530 5 V CA 0.306 62.567 62.300 -0.065 0.000 1.080 5 V CB 0.440 32.347 31.823 0.140 0.000 0.929 5 V HN 0.134 nan 8.190 nan 0.000 0.455 6 A N 0.931 123.721 122.820 -0.051 0.000 1.969 6 A HA 0.031 4.351 4.320 0.000 0.000 0.218 6 A C 1.935 179.481 177.584 -0.064 0.000 1.169 6 A CA 2.110 54.130 52.037 -0.028 0.000 0.635 6 A CB -0.348 18.644 19.000 -0.013 0.000 0.810 6 A HN 0.489 nan 8.150 nan 0.000 0.445 7 L N -0.976 120.186 121.223 -0.102 0.000 2.072 7 L HA -0.058 4.282 4.340 0.000 0.000 0.205 7 L C 2.262 179.028 176.870 -0.173 0.000 1.079 7 L CA 1.206 55.984 54.840 -0.104 0.000 0.752 7 L CB -0.670 41.332 42.059 -0.095 0.000 0.906 7 L HN 0.273 nan 8.230 nan 0.000 0.436 8 L N -0.439 120.584 121.223 -0.332 0.000 1.971 8 L HA -0.236 4.104 4.340 0.000 0.000 0.215 8 L C 2.669 179.265 176.870 -0.456 0.000 1.072 8 L CA 2.248 56.708 54.840 -0.634 0.000 0.758 8 L CB -1.528 39.762 42.059 -1.283 0.000 0.889 8 L HN 0.300 nan 8.230 nan 0.000 0.433 9 A N -1.051 121.615 122.820 -0.256 0.000 1.948 9 A HA -0.243 4.077 4.320 0.000 0.000 0.220 9 A C 2.440 180.073 177.584 0.082 0.000 1.177 9 A CA 2.254 54.360 52.037 0.115 0.000 0.636 9 A CB -0.988 18.124 19.000 0.188 0.000 0.815 9 A HN 0.481 nan 8.150 nan 0.000 0.449 10 A N -0.852 121.977 122.820 0.014 0.000 1.855 10 A HA 0.028 4.348 4.320 0.000 0.000 0.215 10 A C 2.221 179.842 177.584 0.061 0.000 1.191 10 A CA 1.650 53.708 52.037 0.036 0.000 0.613 10 A CB -1.045 17.962 19.000 0.012 0.000 0.829 10 A HN 0.422 nan 8.150 nan 0.000 0.442 11 V N 0.122 120.059 119.914 0.038 0.000 2.392 11 V HA -0.251 3.869 4.120 0.000 0.000 0.249 11 V C 2.766 178.991 176.094 0.219 0.000 1.059 11 V CA 2.511 64.880 62.300 0.115 0.000 1.051 11 V CB -1.165 30.716 31.823 0.096 0.000 0.658 11 V HN 0.651 nan 8.190 nan 0.000 0.455 12 T N 0.302 114.952 114.554 0.161 0.000 2.652 12 T HA -0.228 4.122 4.350 0.000 0.000 0.267 12 T C 1.874 176.756 174.700 0.303 0.000 1.039 12 T CA 1.992 64.251 62.100 0.266 0.000 1.153 12 T CB -0.394 68.670 68.868 0.326 0.000 0.863 12 T HN 0.314 nan 8.240 nan 0.000 0.428 13 L N 0.857 122.209 121.223 0.214 0.000 2.046 13 L HA 0.040 4.380 4.340 0.000 0.000 0.208 13 L C 2.184 179.146 176.870 0.153 0.000 1.077 13 L CA 1.403 56.347 54.840 0.172 0.000 0.747 13 L CB -0.899 41.231 42.059 0.119 0.000 0.896 13 L HN 0.172 nan 8.230 nan 0.000 0.432 14 L N -0.255 121.054 121.223 0.144 0.000 2.042 14 L HA -0.073 4.267 4.340 0.000 0.000 0.210 14 L C 2.369 179.316 176.870 0.129 0.000 1.076 14 L CA 2.109 57.013 54.840 0.106 0.000 0.749 14 L CB -1.361 40.755 42.059 0.096 0.000 0.893 14 L HN 0.333 nan 8.230 nan 0.000 0.432 15 G N -1.240 107.726 108.800 0.276 0.000 2.446 15 G HA2 -0.241 3.719 3.960 0.000 0.000 0.217 15 G HA3 -0.241 3.719 3.960 0.000 0.000 0.217 15 G C 1.574 176.643 174.900 0.283 0.000 1.168 15 G CA 1.144 46.497 45.100 0.422 0.000 0.771 15 G HN 0.326 nan 8.290 nan 0.000 0.551 16 V N 0.810 120.920 119.914 0.325 0.000 2.287 16 V HA -0.183 3.937 4.120 0.000 0.000 0.248 16 V C 2.931 178.984 176.094 -0.067 0.000 1.053 16 V CA 1.726 64.079 62.300 0.087 0.000 1.027 16 V CB -0.488 31.429 31.823 0.157 0.000 0.646 16 V HN 0.352 nan 8.190 nan 0.000 0.447 17 L N -1.116 120.092 121.223 -0.026 0.000 2.042 17 L HA -0.218 4.122 4.340 0.000 0.000 0.210 17 L C 2.415 179.181 176.870 -0.174 0.000 1.076 17 L CA 1.392 56.189 54.840 -0.072 0.000 0.749 17 L CB -0.472 41.564 42.059 -0.039 0.000 0.893 17 L HN 0.327 nan 8.230 nan 0.000 0.432 18 L N -0.754 120.323 121.223 -0.244 0.000 2.042 18 L HA -0.248 4.092 4.340 0.000 0.000 0.210 18 L C 2.643 179.007 176.870 -0.844 0.000 1.076 18 L CA 1.771 56.307 54.840 -0.507 0.000 0.749 18 L CB -0.597 41.207 42.059 -0.425 0.000 0.893 18 L HN 0.275 nan 8.230 nan 0.000 0.432 19 Q N -0.609 118.822 119.800 -0.614 0.000 2.119 19 Q HA -0.110 4.230 4.340 0.000 0.000 0.201 19 Q C 2.306 178.102 176.000 -0.341 0.000 0.972 19 Q CA 1.556 57.041 55.803 -0.531 0.000 0.847 19 Q CB -0.586 27.788 28.738 -0.607 0.000 0.903 19 Q HN 0.657 nan 8.270 nan 0.000 0.433 20 A N 0.263 122.930 122.820 -0.255 0.000 1.933 20 A HA -0.221 4.099 4.320 0.000 0.000 0.218 20 A C 1.994 179.502 177.584 -0.127 0.000 1.175 20 A CA 1.462 53.415 52.037 -0.141 0.000 0.628 20 A CB -0.849 18.101 19.000 -0.084 0.000 0.814 20 A HN 0.443 nan 8.150 nan 0.000 0.444 21 Y N -0.249 119.858 120.300 -0.320 0.000 2.089 21 Y HA -0.240 4.310 4.550 0.000 0.000 0.282 21 Y C 2.023 177.772 175.900 -0.252 0.000 1.139 21 Y CA 1.925 59.850 58.100 -0.291 0.000 1.123 21 Y CB -0.677 37.559 38.460 -0.374 0.000 0.980 21 Y HN 0.312 nan 8.280 nan 0.000 0.493 22 F N -0.431 119.232 119.950 -0.479 0.000 2.120 22 F HA -0.309 4.218 4.527 0.000 0.000 0.300 22 F C 2.612 178.159 175.800 -0.422 0.000 1.095 22 F CA 1.024 58.539 58.000 -0.808 0.000 1.249 22 F CB -0.592 37.989 39.000 -0.698 0.000 0.995 22 F HN 0.040 nan 8.300 nan 0.000 0.480 23 S N 0.600 116.252 115.700 -0.081 0.000 2.383 23 S HA -0.120 4.350 4.470 0.000 0.000 0.227 23 S C 1.974 176.548 174.600 -0.043 0.000 1.026 23 S CA 0.851 59.030 58.200 -0.036 0.000 0.981 23 S CB -0.401 62.777 63.200 -0.037 0.000 0.818 23 S HN 0.260 nan 8.310 nan 0.000 0.472 24 L N 1.268 122.429 121.223 -0.103 0.000 2.141 24 L HA -0.122 4.218 4.340 0.000 0.000 0.209 24 L C 2.686 179.505 176.870 -0.085 0.000 1.094 24 L CA 0.847 55.636 54.840 -0.084 0.000 0.763 24 L CB -0.396 41.604 42.059 -0.098 0.000 0.908 24 L HN 0.246 nan 8.230 nan 0.000 0.437 25 Q N -0.522 119.175 119.800 -0.172 0.000 2.119 25 Q HA -0.130 4.210 4.340 0.000 0.000 0.201 25 Q C 2.410 178.454 176.000 0.073 0.000 0.972 25 Q CA 1.221 56.988 55.803 -0.061 0.000 0.847 25 Q CB -0.528 28.197 28.738 -0.021 0.000 0.903 25 Q HN 0.363 nan 8.270 nan 0.000 0.433 26 V N 1.095 121.057 119.914 0.080 0.000 2.307 26 V HA -0.223 3.897 4.120 0.000 0.000 0.245 26 V C 2.341 178.530 176.094 0.158 0.000 1.045 26 V CA 1.280 63.639 62.300 0.099 0.000 1.024 26 V CB -0.510 31.370 31.823 0.096 0.000 0.651 26 V HN 0.269 nan 8.190 nan 0.000 0.449 27 I N 0.081 120.719 120.570 0.113 0.000 2.194 27 I HA -0.304 3.866 4.170 0.000 0.000 0.246 27 I C 2.722 178.909 176.117 0.117 0.000 1.093 27 I CA 1.998 63.364 61.300 0.111 0.000 1.355 27 I CB -0.329 37.709 38.000 0.063 0.000 1.046 27 I HN 0.394 nan 8.210 nan 0.000 0.413 28 S N 0.557 116.317 115.700 0.100 0.000 2.345 28 S HA -0.134 4.336 4.470 0.000 0.000 0.220 28 S C 2.183 176.886 174.600 0.171 0.000 1.031 28 S CA 1.265 59.527 58.200 0.103 0.000 0.996 28 S CB -0.234 63.011 63.200 0.075 0.000 0.882 28 S HN 0.456 nan 8.310 nan 0.000 0.445 29 A N 0.939 123.896 122.820 0.228 0.000 2.125 29 A HA 0.023 4.343 4.320 0.000 0.000 0.219 29 A C 2.106 180.002 177.584 0.521 0.000 1.156 29 A CA 1.428 53.698 52.037 0.388 0.000 0.671 29 A CB -0.559 18.602 19.000 0.268 0.000 0.794 29 A HN 0.607 nan 8.150 nan 0.000 0.459 30 R N -0.837 119.898 120.500 0.390 0.000 2.062 30 R HA -0.065 4.275 4.340 0.000 0.000 0.229 30 R C 2.682 179.048 176.300 0.111 0.000 1.128 30 R CA 1.657 57.917 56.100 0.266 0.000 0.960 30 R CB -0.317 30.126 30.300 0.238 0.000 0.855 30 R HN 0.463 nan 8.270 nan 0.000 0.432 31 R N 0.289 120.851 120.500 0.104 0.000 2.062 31 R HA 0.099 4.439 4.340 0.000 0.000 0.229 31 R C 2.317 178.629 176.300 0.020 0.000 1.128 31 R CA 1.525 57.650 56.100 0.042 0.000 0.960 31 R CB -1.625 28.694 30.300 0.032 0.000 0.855 31 R HN 0.457 nan 8.270 nan 0.000 0.432 32 A N -0.209 122.640 122.820 0.050 0.000 1.948 32 A HA 0.033 4.353 4.320 0.000 0.000 0.220 32 A C 1.675 179.076 177.584 -0.304 0.000 1.177 32 A CA 1.510 53.487 52.037 -0.099 0.000 0.636 32 A CB -0.359 18.626 19.000 -0.026 0.000 0.815 32 A HN 0.580 nan 8.150 nan 0.000 0.449 33 F N -0.998 118.955 119.950 0.006 0.000 2.708 33 F HA 0.329 4.856 4.527 0.000 0.000 0.300 33 F C 0.515 176.248 175.800 -0.111 0.000 1.118 33 F CA -0.549 57.431 58.000 -0.033 0.000 1.307 33 F CB 0.130 39.138 39.000 0.013 0.000 0.986 33 F HN 0.042 nan 8.300 nan 0.000 0.522 34 R N 0.909 121.408 120.500 -0.001 0.000 2.879 34 R HA -0.148 4.192 4.340 0.000 0.000 0.241 34 R C -1.127 175.095 176.300 -0.130 0.000 0.845 34 R CA 0.091 56.156 56.100 -0.059 0.000 0.599 34 R CB -1.649 28.617 30.300 -0.056 0.000 1.213 34 R HN 0.032 nan 8.270 nan 0.000 0.510 35 V N 1.323 121.095 119.914 -0.238 0.000 2.334 35 V HA 0.147 4.267 4.120 0.000 0.000 0.281 35 V C 0.714 176.654 176.094 -0.256 0.000 1.016 35 V CA -0.472 61.592 62.300 -0.393 0.000 0.832 35 V CB 1.908 33.139 31.823 -0.987 0.000 0.999 35 V HN 0.361 nan 8.190 nan 0.000 0.439 36 S N 6.642 122.240 115.700 -0.170 0.000 2.549 36 S HA 0.188 4.658 4.470 0.000 0.000 0.283 36 S C -1.186 173.363 174.600 -0.084 0.000 1.320 36 S CA -0.690 57.450 58.200 -0.099 0.000 1.058 36 S CB 1.330 64.487 63.200 -0.072 0.000 0.882 36 S HN 0.616 nan 8.310 nan 0.000 0.498 37 P HA -0.159 nan 4.420 nan 0.000 0.220 37 P C -1.451 175.846 177.300 -0.005 0.000 1.155 37 P CA 1.375 64.473 63.100 -0.004 0.000 0.880 37 P CB -0.744 30.962 31.700 0.011 0.000 0.790 38 P HA -0.038 nan 4.420 nan 0.000 0.223 38 P C 0.285 177.566 177.300 -0.032 0.000 1.151 38 P CA 0.742 63.833 63.100 -0.014 0.000 0.787 38 P CB -0.094 31.596 31.700 -0.017 0.000 0.788 39 L N -0.761 120.424 121.223 -0.064 0.000 2.331 39 L HA 0.155 4.495 4.340 0.000 0.000 0.278 39 L C 1.499 178.292 176.870 -0.129 0.000 1.106 39 L CA 0.165 54.946 54.840 -0.098 0.000 0.824 39 L CB 0.850 42.828 42.059 -0.134 0.000 1.142 39 L HN -0.199 nan 8.230 nan 0.000 0.443 40 T N 0.061 114.527 114.554 -0.146 0.000 3.060 40 T HA 0.019 4.369 4.350 0.000 0.000 0.249 40 T C 0.449 175.014 174.700 -0.226 0.000 1.079 40 T CA 0.400 62.323 62.100 -0.296 0.000 1.013 40 T CB 0.067 68.789 68.868 -0.243 0.000 0.975 40 T HN 0.622 nan 8.240 nan 0.000 0.518 41 T N -0.182 114.298 114.554 -0.122 0.000 2.907 41 T HA 0.707 5.057 4.350 0.000 0.000 0.292 41 T C -0.207 174.430 174.700 -0.105 0.000 1.043 41 T CA 0.052 62.117 62.100 -0.057 0.000 1.003 41 T CB 1.593 70.433 68.868 -0.048 0.000 1.084 41 T HN 0.309 nan 8.240 nan 0.000 0.483 42 G N 2.999 111.776 108.800 -0.038 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 -3.025 171.864 174.900 -0.019 0.000 1.198 42 G CA -0.691 44.356 45.100 -0.087 0.000 0.948 42 G HN 0.683 nan 8.290 nan 0.000 0.487 43 P HA 0.206 nan 4.420 nan 0.000 0.265 43 P C -1.894 175.358 177.300 -0.081 0.000 1.193 43 P CA -0.810 62.276 63.100 -0.024 0.000 0.765 43 P CB 1.080 32.800 31.700 0.033 0.000 0.823 44 P HA -0.203 nan 4.420 nan 0.000 0.218 44 P C 1.134 178.298 177.300 -0.226 0.000 1.146 44 P CA 1.533 64.562 63.100 -0.117 0.000 0.820 44 P CB 0.185 31.836 31.700 -0.082 0.000 0.778 45 E N -1.050 118.948 120.200 -0.337 0.000 2.077 45 E HA -0.141 4.209 4.350 0.000 0.000 0.193 45 E C 1.795 178.012 176.600 -0.638 0.000 0.989 45 E CA 0.922 56.998 56.400 -0.539 0.000 0.800 45 E CB -1.039 28.183 29.700 -0.796 0.000 0.746 45 E HN 0.293 nan 8.360 nan 0.000 0.452 46 F N 1.566 121.041 119.950 -0.792 0.000 2.098 46 F HA -0.080 4.447 4.527 0.000 0.000 0.294 46 F C 1.901 177.531 175.800 -0.282 0.000 1.107 46 F CA 1.380 59.088 58.000 -0.487 0.000 1.234 46 F CB -0.057 38.745 39.000 -0.329 0.000 1.002 46 F HN -0.071 nan 8.300 nan 0.000 0.472 47 E N 0.196 120.299 120.200 -0.161 0.000 2.097 47 E HA -0.265 4.085 4.350 0.000 0.000 0.196 47 E C 2.341 178.727 176.600 -0.357 0.000 1.000 47 E CA 1.445 57.734 56.400 -0.186 0.000 0.804 47 E CB -0.244 29.431 29.700 -0.041 0.000 0.740 47 E HN 0.471 nan 8.360 nan 0.000 0.454 48 R N 0.304 120.525 120.500 -0.466 0.000 2.073 48 R HA -0.110 4.231 4.340 0.000 0.000 0.234 48 R C 2.496 178.254 176.300 -0.904 0.000 1.134 48 R CA 1.119 56.763 56.100 -0.761 0.000 0.952 48 R CB -0.301 29.628 30.300 -0.618 0.000 0.850 48 R HN 0.054 nan 8.270 nan 0.000 0.433 49 V N 0.403 119.895 119.914 -0.704 0.000 2.261 49 V HA -0.301 3.819 4.120 0.000 0.000 0.246 49 V C 1.984 177.775 176.094 -0.505 0.000 1.047 49 V CA 1.946 63.843 62.300 -0.673 0.000 1.015 49 V CB -0.725 30.816 31.823 -0.471 0.000 0.642 49 V HN 0.320 nan 8.190 nan 0.000 0.446 50 Y N 1.533 121.412 120.300 -0.701 0.000 2.053 50 Y HA -0.300 4.250 4.550 0.000 0.000 0.277 50 Y C 2.760 178.478 175.900 -0.304 0.000 1.159 50 Y CA 2.015 59.790 58.100 -0.541 0.000 1.125 50 Y CB -0.336 37.668 38.460 -0.760 0.000 0.969 50 Y HN 0.020 nan 8.280 nan 0.000 0.492 51 R N 0.707 120.976 120.500 -0.385 0.000 2.127 51 R HA -0.159 4.182 4.340 0.000 0.000 0.238 51 R C 2.415 178.624 176.300 -0.151 0.000 1.134 51 R CA 1.130 57.053 56.100 -0.295 0.000 0.975 51 R CB -1.568 28.636 30.300 -0.159 0.000 0.865 51 R HN 0.588 nan 8.270 nan 0.000 0.447 52 A N 1.073 123.712 122.820 -0.301 0.000 1.855 52 A HA -0.191 4.129 4.320 0.000 0.000 0.215 52 A C 2.166 179.822 177.584 0.120 0.000 1.191 52 A CA 1.411 53.463 52.037 0.026 0.000 0.613 52 A CB -0.540 18.214 19.000 -0.409 0.000 0.829 52 A HN 0.259 nan 8.150 nan 0.000 0.442 53 Q N 0.304 120.152 119.800 0.081 0.000 2.112 53 Q HA -0.152 4.188 4.340 0.000 0.000 0.206 53 Q C 2.064 178.046 176.000 -0.030 0.000 0.987 53 Q CA 2.405 58.243 55.803 0.058 0.000 0.858 53 Q CB -0.514 28.268 28.738 0.074 0.000 0.905 53 Q HN 0.379 nan 8.270 nan 0.000 0.420 54 V N 2.236 122.037 119.914 -0.188 0.000 2.427 54 V HA -0.206 3.914 4.120 0.000 0.000 0.248 54 V C 2.486 178.573 176.094 -0.011 0.000 1.051 54 V CA 1.878 64.068 62.300 -0.184 0.000 1.048 54 V CB -0.798 30.770 31.823 -0.425 0.000 0.666 54 V HN 0.486 nan 8.190 nan 0.000 0.456 55 N N -0.327 118.420 118.700 0.078 0.000 2.171 55 N HA -0.160 4.580 4.740 0.000 0.000 0.184 55 N C 1.884 177.525 175.510 0.218 0.000 1.021 55 N CA 1.833 54.992 53.050 0.181 0.000 0.854 55 N CB -0.121 38.529 38.487 0.271 0.000 0.994 55 N HN 0.481 nan 8.380 nan 0.000 0.426 56 C N 0.209 119.606 119.300 0.162 0.000 2.429 56 C HA 0.005 4.465 4.460 0.000 0.000 0.277 56 C C 3.054 178.203 174.990 0.266 0.000 1.262 56 C CA 0.636 59.768 59.018 0.191 0.000 1.733 56 C CB -1.144 26.696 27.740 0.166 0.000 2.010 56 C HN 0.463 nan 8.230 nan 0.000 0.483 57 S N 0.493 116.298 115.700 0.176 0.000 2.383 57 S HA -0.158 4.312 4.470 0.000 0.000 0.227 57 S C 1.888 176.597 174.600 0.182 0.000 1.026 57 S CA 1.596 59.885 58.200 0.147 0.000 0.981 57 S CB -0.416 62.820 63.200 0.059 0.000 0.818 57 S HN 0.866 nan 8.310 nan 0.000 0.472 58 E N -0.624 119.648 120.200 0.119 0.000 2.358 58 E HA -0.091 4.259 4.350 0.000 0.000 0.195 58 E C 1.087 177.667 176.600 -0.034 0.000 1.010 58 E CA 0.805 57.213 56.400 0.013 0.000 0.856 58 E CB -0.296 29.349 29.700 -0.091 0.000 0.795 58 E HN 0.615 nan 8.360 nan 0.000 0.504 59 Y N -0.717 119.667 120.300 0.140 0.000 2.503 59 Y HA 0.068 4.618 4.550 0.000 0.000 0.278 59 Y C 1.751 177.792 175.900 0.235 0.000 1.111 59 Y CA 0.120 58.307 58.100 0.145 0.000 1.270 59 Y CB 0.044 38.591 38.460 0.144 0.000 1.063 59 Y HN 0.030 nan 8.280 nan 0.000 0.548 60 F N 2.131 122.255 119.950 0.291 0.000 2.063 60 F HA -0.198 4.329 4.527 0.000 0.000 0.298 60 F C -0.830 175.123 175.800 0.255 0.000 1.109 60 F CA 1.494 59.681 58.000 0.312 0.000 1.212 60 F CB -1.492 37.657 39.000 0.248 0.000 0.973 60 F HN -0.010 nan 8.300 nan 0.000 0.480 61 P HA -0.163 nan 4.420 nan 0.000 0.218 61 P C 2.127 179.391 177.300 -0.060 0.000 1.149 61 P CA 1.523 64.625 63.100 0.003 0.000 0.817 61 P CB -0.148 31.576 31.700 0.039 0.000 0.785 62 L N -2.140 119.080 121.223 -0.006 0.000 2.046 62 L HA -0.172 4.168 4.340 0.000 0.000 0.208 62 L C 2.427 179.237 176.870 -0.101 0.000 1.077 62 L CA 1.550 56.363 54.840 -0.045 0.000 0.747 62 L CB -1.058 41.007 42.059 0.010 0.000 0.896 62 L HN -0.009 nan 8.230 nan 0.000 0.432 63 F N 1.080 120.868 119.950 -0.270 0.000 2.069 63 F HA -0.245 4.282 4.527 0.000 0.000 0.298 63 F C 2.273 177.888 175.800 -0.308 0.000 1.113 63 F CA 1.568 59.305 58.000 -0.439 0.000 1.214 63 F CB -0.503 38.167 39.000 -0.549 0.000 0.978 63 F HN -0.144 nan 8.300 nan 0.000 0.474 64 L N 0.366 121.164 121.223 -0.708 0.000 1.971 64 L HA -0.270 4.071 4.340 0.000 0.000 0.215 64 L C 2.918 179.640 176.870 -0.247 0.000 1.072 64 L CA 1.568 56.045 54.840 -0.605 0.000 0.758 64 L CB -1.506 40.315 42.059 -0.396 0.000 0.889 64 L HN 0.356 nan 8.230 nan 0.000 0.433 65 A N -0.474 122.232 122.820 -0.190 0.000 1.873 65 A HA -0.270 4.050 4.320 0.000 0.000 0.218 65 A C 2.347 179.882 177.584 -0.082 0.000 1.193 65 A CA 2.750 54.724 52.037 -0.106 0.000 0.629 65 A CB -1.130 17.806 19.000 -0.106 0.000 0.826 65 A HN 0.435 nan 8.150 nan 0.000 0.447 66 T N -0.166 114.300 114.554 -0.148 0.000 2.674 66 T HA -0.139 4.211 4.350 0.000 0.000 0.265 66 T C 1.875 176.492 174.700 -0.138 0.000 1.039 66 T CA 1.503 63.523 62.100 -0.134 0.000 1.150 66 T CB -0.484 68.287 68.868 -0.162 0.000 0.864 66 T HN 0.386 nan 8.240 nan 0.000 0.427 67 L N -0.325 120.728 121.223 -0.283 0.000 1.997 67 L HA -0.148 4.192 4.340 0.000 0.000 0.216 67 L C 2.088 178.821 176.870 -0.228 0.000 1.074 67 L CA 1.914 56.551 54.840 -0.338 0.000 0.763 67 L CB -0.598 41.042 42.059 -0.699 0.000 0.890 67 L HN 0.383 nan 8.230 nan 0.000 0.434 68 W N -1.262 119.918 121.300 -0.199 0.000 2.379 68 W HA -0.081 4.579 4.660 0.000 0.000 0.307 68 W C 2.550 179.072 176.519 0.005 0.000 1.200 68 W CA 1.510 58.798 57.345 -0.094 0.000 1.297 68 W CB -0.905 28.492 29.460 -0.105 0.000 1.140 68 W HN -0.096 nan 8.180 nan 0.000 0.507 69 V N 0.767 120.813 119.914 0.220 0.000 2.287 69 V HA -0.352 3.768 4.120 0.000 0.000 0.248 69 V C 2.319 178.553 176.094 0.232 0.000 1.053 69 V CA 2.222 64.639 62.300 0.195 0.000 1.027 69 V CB -1.594 30.243 31.823 0.024 0.000 0.646 69 V HN 0.235 nan 8.190 nan 0.000 0.447 70 A N 0.346 123.239 122.820 0.122 0.000 1.877 70 A HA -0.089 4.231 4.320 0.000 0.000 0.216 70 A C 2.450 180.148 177.584 0.190 0.000 1.186 70 A CA 1.921 54.042 52.037 0.139 0.000 0.620 70 A CB -1.344 17.673 19.000 0.029 0.000 0.822 70 A HN 0.540 nan 8.150 nan 0.000 0.443 71 G N -0.330 108.517 108.800 0.078 0.000 2.450 71 G HA2 -0.194 3.766 3.960 0.000 0.000 0.220 71 G HA3 -0.194 3.766 3.960 0.000 0.000 0.220 71 G C 1.491 176.419 174.900 0.047 0.000 1.130 71 G CA 1.245 46.354 45.100 0.015 0.000 0.760 71 G HN 0.489 nan 8.290 nan 0.000 0.557 72 I N -1.323 119.323 120.570 0.128 0.000 2.585 72 I HA 0.155 4.325 4.170 0.000 0.000 0.254 72 I C 1.655 177.747 176.117 -0.041 0.000 1.129 72 I CA 0.419 61.749 61.300 0.050 0.000 1.455 72 I CB 0.135 38.201 38.000 0.110 0.000 1.111 72 I HN 0.065 nan 8.210 nan 0.000 0.433 73 F N -1.271 118.733 119.950 0.090 0.000 2.749 73 F HA 0.105 4.632 4.527 0.000 0.000 0.300 73 F C 1.533 177.442 175.800 0.181 0.000 1.103 73 F CA 0.348 58.411 58.000 0.106 0.000 1.342 73 F CB 0.211 39.271 39.000 0.100 0.000 1.098 73 F HN -0.041 nan 8.300 nan 0.000 0.586 74 F N -1.437 118.623 119.950 0.184 0.000 2.347 74 F HA 0.332 4.859 4.527 0.000 0.000 0.266 74 F C -0.322 175.581 175.800 0.172 0.000 0.884 74 F CA 0.044 58.139 58.000 0.159 0.000 1.123 74 F CB 0.676 39.766 39.000 0.150 0.000 1.098 74 F HN -0.161 nan 8.300 nan 0.000 0.803 75 H N 0.156 119.397 119.070 0.285 0.000 3.143 75 H HA 0.161 4.717 4.556 0.000 0.000 0.303 75 H C 0.241 175.639 175.328 0.116 0.000 1.109 75 H CA -0.165 55.959 56.048 0.128 0.000 1.494 75 H CB 0.857 30.713 29.762 0.157 0.000 2.132 75 H HN 0.221 nan 8.280 nan 0.000 0.433 76 E N 2.908 122.963 120.200 -0.241 0.000 2.031 76 E HA -0.118 4.232 4.350 0.000 0.000 0.193 76 E C 1.912 178.508 176.600 -0.007 0.000 0.994 76 E CA 1.548 57.862 56.400 -0.144 0.000 0.800 76 E CB -0.212 29.362 29.700 -0.209 0.000 0.752 76 E HN 0.838 nan 8.360 nan 0.000 0.447 77 G N 0.571 109.392 108.800 0.036 0.000 2.442 77 G HA2 -0.272 3.688 3.960 0.000 0.000 0.219 77 G HA3 -0.272 3.688 3.960 0.000 0.000 0.219 77 G C 1.614 176.687 174.900 0.288 0.000 1.141 77 G CA 1.034 46.269 45.100 0.226 0.000 0.763 77 G HN 0.421 nan 8.290 nan 0.000 0.554 78 A N 1.113 124.238 122.820 0.509 0.000 1.898 78 A HA 0.346 4.666 4.320 0.000 0.000 0.216 78 A C 2.834 180.504 177.584 0.143 0.000 1.181 78 A CA 2.121 54.289 52.037 0.219 0.000 0.620 78 A CB -0.826 18.300 19.000 0.210 0.000 0.819 78 A HN 0.753 nan 8.150 nan 0.000 0.442 79 A N 0.096 123.009 122.820 0.155 0.000 1.865 79 A HA 0.100 4.420 4.320 0.000 0.000 0.217 79 A C 2.543 180.140 177.584 0.021 0.000 1.191 79 A CA 2.388 54.454 52.037 0.049 0.000 0.623 79 A CB -1.200 17.804 19.000 0.006 0.000 0.826 79 A HN 1.129 nan 8.150 nan 0.000 0.444 80 A N -0.475 122.349 122.820 0.007 0.000 1.908 80 A HA -0.094 4.227 4.320 0.000 0.000 0.218 80 A C 2.208 179.825 177.584 0.055 0.000 1.181 80 A CA 1.585 53.622 52.037 -0.001 0.000 0.627 80 A CB -0.608 18.377 19.000 -0.026 0.000 0.818 80 A HN 0.490 nan 8.150 nan 0.000 0.445 81 L N -0.964 120.297 121.223 0.063 0.000 2.046 81 L HA -0.249 4.091 4.340 0.000 0.000 0.208 81 L C 2.776 179.697 176.870 0.085 0.000 1.077 81 L CA 1.496 56.374 54.840 0.064 0.000 0.747 81 L CB -0.645 41.447 42.059 0.055 0.000 0.896 81 L HN 0.522 nan 8.230 nan 0.000 0.432 82 C N -0.174 119.180 119.300 0.089 0.000 2.429 82 C HA -0.125 4.335 4.460 0.000 0.000 0.277 82 C C 2.881 177.986 174.990 0.192 0.000 1.262 82 C CA 0.842 59.930 59.018 0.116 0.000 1.733 82 C CB -1.509 26.280 27.740 0.082 0.000 2.010 82 C HN 0.717 nan 8.230 nan 0.000 0.483 83 G N 0.328 109.258 108.800 0.216 0.000 2.476 83 G HA2 -0.224 3.736 3.960 0.000 0.000 0.218 83 G HA3 -0.224 3.736 3.960 0.000 0.000 0.218 83 G C 1.568 176.654 174.900 0.310 0.000 1.164 83 G CA 0.791 46.140 45.100 0.416 0.000 0.768 83 G HN 0.531 nan 8.290 nan 0.000 0.560 84 L N 0.050 121.391 121.223 0.196 0.000 2.012 84 L HA -0.135 4.205 4.340 0.000 0.000 0.210 84 L C 3.076 180.038 176.870 0.153 0.000 1.073 84 L CA 0.805 55.729 54.840 0.140 0.000 0.748 84 L CB -0.521 41.585 42.059 0.077 0.000 0.891 84 L HN 0.129 nan 8.230 nan 0.000 0.431 85 V N -0.914 119.093 119.914 0.154 0.000 2.287 85 V HA -0.362 3.758 4.120 0.000 0.000 0.248 85 V C 2.181 178.393 176.094 0.197 0.000 1.053 85 V CA 2.108 64.511 62.300 0.172 0.000 1.027 85 V CB -0.723 31.186 31.823 0.145 0.000 0.646 85 V HN 0.417 nan 8.190 nan 0.000 0.447 86 Y N 0.421 120.759 120.300 0.064 0.000 2.070 86 Y HA -0.261 4.289 4.550 0.000 0.000 0.280 86 Y C 2.323 178.183 175.900 -0.067 0.000 1.148 86 Y CA 1.863 59.955 58.100 -0.014 0.000 1.125 86 Y CB -0.355 38.080 38.460 -0.042 0.000 0.975 86 Y HN 0.099 nan 8.280 nan 0.000 0.492 87 L N -1.089 120.138 121.223 0.006 0.000 2.013 87 L HA -0.273 4.067 4.340 0.000 0.000 0.212 87 L C 2.435 179.300 176.870 -0.009 0.000 1.073 87 L CA 1.934 56.728 54.840 -0.076 0.000 0.753 87 L CB -0.886 41.177 42.059 0.007 0.000 0.890 87 L HN 0.342 nan 8.230 nan 0.000 0.432 88 F N 0.796 120.707 119.950 -0.065 0.000 2.102 88 F HA -0.206 4.321 4.527 0.000 0.000 0.298 88 F C 2.471 178.245 175.800 -0.044 0.000 1.105 88 F CA 1.235 59.213 58.000 -0.036 0.000 1.239 88 F CB -0.389 38.602 39.000 -0.014 0.000 0.991 88 F HN -0.000 nan 8.300 nan 0.000 0.474 89 A N 0.668 123.437 122.820 -0.085 0.000 1.940 89 A HA -0.201 4.119 4.320 0.000 0.000 0.219 89 A C 2.356 179.795 177.584 -0.243 0.000 1.176 89 A CA 1.549 53.469 52.037 -0.195 0.000 0.631 89 A CB -0.640 18.282 19.000 -0.130 0.000 0.814 89 A HN 0.325 nan 8.150 nan 0.000 0.446 90 R N -1.063 119.257 120.500 -0.301 0.000 2.075 90 R HA -0.082 4.258 4.340 0.000 0.000 0.232 90 R C 2.086 178.434 176.300 0.081 0.000 1.126 90 R CA 1.360 57.344 56.100 -0.194 0.000 0.963 90 R CB -1.196 28.941 30.300 -0.272 0.000 0.858 90 R HN 0.550 nan 8.270 nan 0.000 0.435 91 L N 1.358 122.636 121.223 0.092 0.000 2.012 91 L HA -0.184 4.156 4.340 0.000 0.000 0.210 91 L C 2.227 179.136 176.870 0.065 0.000 1.073 91 L CA 1.828 56.785 54.840 0.195 0.000 0.748 91 L CB -0.356 41.705 42.059 0.003 0.000 0.891 91 L HN -0.020 nan 8.230 nan 0.000 0.431 92 R N -2.066 118.336 120.500 -0.163 0.000 2.081 92 R HA -0.215 4.125 4.340 0.000 0.000 0.235 92 R C 2.256 178.518 176.300 -0.063 0.000 1.131 92 R CA 1.813 57.812 56.100 -0.167 0.000 0.960 92 R CB -0.744 29.374 30.300 -0.304 0.000 0.856 92 R HN 0.513 nan 8.270 nan 0.000 0.436 93 Y N 0.363 120.567 120.300 -0.160 0.000 2.128 93 Y HA -0.305 4.245 4.550 0.000 0.000 0.284 93 Y C 1.987 177.826 175.900 -0.102 0.000 1.154 93 Y CA 1.734 59.737 58.100 -0.162 0.000 1.149 93 Y CB -0.413 37.923 38.460 -0.207 0.000 0.976 93 Y HN 0.027 nan 8.280 nan 0.000 0.505 94 F N 1.125 120.991 119.950 -0.140 0.000 2.126 94 F HA -0.262 4.265 4.527 0.000 0.000 0.299 94 F C 2.290 177.960 175.800 -0.218 0.000 1.096 94 F CA 2.275 60.091 58.000 -0.307 0.000 1.255 94 F CB -0.495 38.127 39.000 -0.630 0.000 0.997 94 F HN 0.166 nan 8.300 nan 0.000 0.479 95 Q N -0.413 119.375 119.800 -0.021 0.000 2.083 95 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 95 Q C 2.555 178.454 176.000 -0.168 0.000 0.969 95 Q CA 1.198 56.962 55.803 -0.064 0.000 0.838 95 Q CB -0.729 28.042 28.738 0.056 0.000 0.900 95 Q HN 0.567 nan 8.270 nan 0.000 0.436 96 G N 0.140 108.833 108.800 -0.179 0.000 2.421 96 G HA2 -0.292 3.668 3.960 0.000 0.000 0.216 96 G HA3 -0.292 3.668 3.960 0.000 0.000 0.216 96 G C 1.167 175.942 174.900 -0.208 0.000 1.171 96 G CA 0.596 45.585 45.100 -0.186 0.000 0.775 96 G HN 0.287 nan 8.290 nan 0.000 0.543 97 Y N 2.242 122.228 120.300 -0.523 0.000 2.207 97 Y HA -0.045 4.505 4.550 0.000 0.000 0.287 97 Y C 2.937 178.556 175.900 -0.468 0.000 1.156 97 Y CA 0.642 58.406 58.100 -0.559 0.000 1.182 97 Y CB -0.840 37.136 38.460 -0.807 0.000 0.979 97 Y HN 0.266 nan 8.280 nan 0.000 0.521 98 A N 0.337 122.885 122.820 -0.454 0.000 1.908 98 A HA -0.220 4.100 4.320 0.000 0.000 0.218 98 A C 2.441 179.853 177.584 -0.285 0.000 1.181 98 A CA 1.879 53.626 52.037 -0.484 0.000 0.627 98 A CB -0.508 18.183 19.000 -0.515 0.000 0.818 98 A HN 0.498 nan 8.150 nan 0.000 0.445 99 R N -0.227 120.156 120.500 -0.196 0.000 2.056 99 R HA 0.061 4.401 4.340 0.000 0.000 0.227 99 R C 0.615 176.851 176.300 -0.107 0.000 1.149 99 R CA 1.283 57.310 56.100 -0.123 0.000 0.937 99 R CB -0.271 29.977 30.300 -0.088 0.000 0.835 99 R HN 0.608 nan 8.270 nan 0.000 0.430 100 S N -1.698 113.947 115.700 -0.091 0.000 2.546 100 S HA 0.523 4.993 4.470 0.000 0.000 0.274 100 S C 0.096 174.685 174.600 -0.018 0.000 1.121 100 S CA -0.523 57.642 58.200 -0.058 0.000 0.887 100 S CB 2.146 65.316 63.200 -0.050 0.000 1.094 100 S HN 0.225 nan 8.310 nan 0.000 0.474 101 A N 0.572 123.411 122.820 0.032 0.000 2.259 101 A HA -0.016 4.304 4.320 0.000 0.000 0.212 101 A C 1.890 179.415 177.584 -0.098 0.000 1.178 101 A CA 1.681 53.760 52.037 0.071 0.000 0.734 101 A CB -0.722 18.347 19.000 0.114 0.000 0.774 101 A HN 0.817 nan 8.150 nan 0.000 0.481 102 Q N -0.376 119.374 119.800 -0.084 0.000 2.226 102 Q HA 0.191 4.531 4.340 0.000 0.000 0.199 102 Q C 1.511 177.432 176.000 -0.132 0.000 0.945 102 Q CA 0.930 56.675 55.803 -0.097 0.000 0.861 102 Q CB -0.322 28.382 28.738 -0.056 0.000 0.953 102 Q HN 0.575 nan 8.270 nan 0.000 0.490 103 L N 1.549 122.695 121.223 -0.127 0.000 2.622 103 L HA 0.007 4.347 4.340 0.000 0.000 0.233 103 L C 2.186 178.926 176.870 -0.215 0.000 1.156 103 L CA 0.788 55.545 54.840 -0.137 0.000 0.866 103 L CB -0.398 41.596 42.059 -0.109 0.000 0.980 103 L HN 0.307 nan 8.230 nan 0.000 0.448 104 R N 0.314 120.619 120.500 -0.325 0.000 2.161 104 R HA -0.050 4.290 4.340 0.000 0.000 0.213 104 R C 1.932 178.013 176.300 -0.365 0.000 1.055 104 R CA 0.614 56.389 56.100 -0.541 0.000 0.996 104 R CB -0.285 29.410 30.300 -1.009 0.000 0.901 104 R HN 0.292 nan 8.270 nan 0.000 0.456 105 L N 1.412 122.431 121.223 -0.340 0.000 2.017 105 L HA -0.082 4.258 4.340 0.000 0.000 0.208 105 L C 2.944 179.471 176.870 -0.572 0.000 1.073 105 L CA 1.570 56.121 54.840 -0.482 0.000 0.745 105 L CB -0.592 41.272 42.059 -0.324 0.000 0.894 105 L HN 0.339 nan 8.230 nan 0.000 0.432 106 A N 0.523 123.207 122.820 -0.226 0.000 1.859 106 A HA -0.163 4.157 4.320 0.000 0.000 0.217 106 A C -0.010 177.537 177.584 -0.062 0.000 1.198 106 A CA 2.115 54.119 52.037 -0.056 0.000 0.629 106 A CB -2.007 16.991 19.000 -0.004 0.000 0.830 106 A HN 0.295 nan 8.150 nan 0.000 0.446 107 P HA -0.094 nan 4.420 nan 0.000 0.218 107 P C 1.601 178.865 177.300 -0.059 0.000 1.149 107 P CA 0.733 63.804 63.100 -0.048 0.000 0.817 107 P CB -0.099 31.576 31.700 -0.041 0.000 0.785 108 L N -1.146 120.026 121.223 -0.086 0.000 2.012 108 L HA -0.191 4.149 4.340 0.000 0.000 0.210 108 L C 2.301 179.079 176.870 -0.154 0.000 1.073 108 L CA 1.876 56.590 54.840 -0.210 0.000 0.748 108 L CB -1.402 40.498 42.059 -0.265 0.000 0.891 108 L HN -0.026 nan 8.230 nan 0.000 0.431 109 Y N -0.632 119.661 120.300 -0.011 0.000 2.145 109 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 109 Y C 2.574 178.487 175.900 0.023 0.000 1.145 109 Y CA 0.621 58.729 58.100 0.013 0.000 1.148 109 Y CB -0.716 37.755 38.460 0.019 0.000 0.981 109 Y HN 0.361 nan 8.280 nan 0.000 0.507 110 A N 0.575 123.486 122.820 0.152 0.000 1.873 110 A HA -0.316 4.005 4.320 0.000 0.000 0.218 110 A C 2.440 180.068 177.584 0.073 0.000 1.193 110 A CA 2.674 54.771 52.037 0.099 0.000 0.629 110 A CB -1.331 17.704 19.000 0.058 0.000 0.826 110 A HN 0.536 nan 8.150 nan 0.000 0.447 111 S N 0.060 115.744 115.700 -0.026 0.000 2.382 111 S HA 0.025 4.495 4.470 0.000 0.000 0.228 111 S C 2.097 176.750 174.600 0.088 0.000 1.027 111 S CA 1.516 59.660 58.200 -0.093 0.000 0.991 111 S CB -0.741 62.212 63.200 -0.412 0.000 0.823 111 S HN 1.031 nan 8.310 nan 0.000 0.469 112 A N 2.372 125.235 122.820 0.071 0.000 1.902 112 A HA -0.036 4.284 4.320 0.000 0.000 0.217 112 A C 2.401 180.170 177.584 0.309 0.000 1.181 112 A CA 1.378 53.510 52.037 0.159 0.000 0.623 112 A CB -0.634 18.515 19.000 0.248 0.000 0.818 112 A HN 0.603 nan 8.150 nan 0.000 0.443 113 R N -0.513 120.149 120.500 0.270 0.000 2.070 113 R HA -0.094 4.246 4.340 0.000 0.000 0.232 113 R C 2.570 179.009 176.300 0.232 0.000 1.138 113 R CA 1.354 57.606 56.100 0.254 0.000 0.936 113 R CB -0.604 29.794 30.300 0.164 0.000 0.839 113 R HN 0.491 nan 8.270 nan 0.000 0.429 114 A N 1.193 124.135 122.820 0.202 0.000 1.892 114 A HA -0.208 4.112 4.320 0.000 0.000 0.218 114 A C 2.128 179.818 177.584 0.176 0.000 1.188 114 A CA 1.423 53.581 52.037 0.201 0.000 0.631 114 A CB -0.595 18.559 19.000 0.257 0.000 0.822 114 A HN 0.238 nan 8.150 nan 0.000 0.447 115 L N -2.004 119.324 121.223 0.175 0.000 2.056 115 L HA -0.076 4.264 4.340 0.000 0.000 0.207 115 L C 2.233 179.076 176.870 -0.046 0.000 1.078 115 L CA 1.693 56.519 54.840 -0.025 0.000 0.749 115 L CB -0.568 41.422 42.059 -0.115 0.000 0.901 115 L HN 0.616 nan 8.230 nan 0.000 0.433 116 W N -1.472 119.852 121.300 0.040 0.000 2.388 116 W HA -0.197 4.463 4.660 0.000 0.000 0.294 116 W C 2.337 178.851 176.519 -0.008 0.000 1.212 116 W CA 0.511 57.866 57.345 0.016 0.000 1.271 116 W CB -0.237 29.235 29.460 0.020 0.000 1.126 116 W HN 0.152 nan 8.180 nan 0.000 0.535 117 L N 0.263 121.620 121.223 0.223 0.000 2.012 117 L HA -0.201 4.139 4.340 0.000 0.000 0.210 117 L C 2.164 179.048 176.870 0.023 0.000 1.073 117 L CA 1.869 56.767 54.840 0.097 0.000 0.748 117 L CB -1.240 40.862 42.059 0.073 0.000 0.891 117 L HN 0.013 nan 8.230 nan 0.000 0.431 118 L N -1.845 119.387 121.223 0.015 0.000 2.042 118 L HA -0.255 4.085 4.340 0.000 0.000 0.210 118 L C 2.425 179.272 176.870 -0.039 0.000 1.076 118 L CA 1.172 55.991 54.840 -0.035 0.000 0.749 118 L CB -0.532 41.499 42.059 -0.047 0.000 0.893 118 L HN 0.120 nan 8.230 nan 0.000 0.432 119 V N -0.219 119.690 119.914 -0.008 0.000 2.343 119 V HA -0.321 3.799 4.120 0.000 0.000 0.247 119 V C 2.704 178.826 176.094 0.046 0.000 1.051 119 V CA 1.796 64.103 62.300 0.012 0.000 1.036 119 V CB -0.859 30.984 31.823 0.032 0.000 0.654 119 V HN 0.513 nan 8.190 nan 0.000 0.451 120 A N -0.190 122.673 122.820 0.072 0.000 1.883 120 A HA -0.183 4.137 4.320 0.000 0.000 0.217 120 A C 2.217 179.760 177.584 -0.069 0.000 1.186 120 A CA 1.949 54.002 52.037 0.027 0.000 0.624 120 A CB -0.566 18.449 19.000 0.025 0.000 0.822 120 A HN 0.491 nan 8.150 nan 0.000 0.444 121 L N -0.882 120.236 121.223 -0.175 0.000 1.994 121 L HA -0.231 4.109 4.340 0.000 0.000 0.208 121 L C 3.160 179.953 176.870 -0.128 0.000 1.071 121 L CA 1.279 55.880 54.840 -0.399 0.000 0.745 121 L CB -0.795 40.934 42.059 -0.550 0.000 0.892 121 L HN 0.462 nan 8.230 nan 0.000 0.431 122 A N 0.098 122.896 122.820 -0.036 0.000 1.917 122 A HA -0.230 4.090 4.320 0.000 0.000 0.219 122 A C 2.525 180.135 177.584 0.043 0.000 1.182 122 A CA 2.000 54.058 52.037 0.035 0.000 0.633 122 A CB -0.704 18.292 19.000 -0.007 0.000 0.819 122 A HN 0.451 nan 8.150 nan 0.000 0.448 123 A N -0.249 122.588 122.820 0.029 0.000 1.877 123 A HA -0.029 4.291 4.320 0.000 0.000 0.216 123 A C 2.193 179.834 177.584 0.094 0.000 1.186 123 A CA 1.491 53.555 52.037 0.045 0.000 0.620 123 A CB -0.644 18.383 19.000 0.045 0.000 0.822 123 A HN 0.479 nan 8.150 nan 0.000 0.443 124 L N -0.635 120.653 121.223 0.109 0.000 1.989 124 L HA -0.161 4.179 4.340 0.000 0.000 0.211 124 L C 2.908 179.945 176.870 0.278 0.000 1.071 124 L CA 1.327 56.279 54.840 0.186 0.000 0.749 124 L CB -1.173 41.014 42.059 0.213 0.000 0.890 124 L HN 0.487 nan 8.230 nan 0.000 0.431 125 G N 0.165 109.191 108.800 0.376 0.000 2.503 125 G HA2 -0.263 3.697 3.960 0.000 0.000 0.221 125 G HA3 -0.263 3.697 3.960 0.000 0.000 0.221 125 G C 1.632 176.758 174.900 0.377 0.000 1.131 125 G CA 0.951 46.308 45.100 0.428 0.000 0.756 125 G HN 0.256 nan 8.290 nan 0.000 0.572 126 L N -0.409 120.965 121.223 0.251 0.000 2.179 126 L HA 0.177 4.517 4.340 0.000 0.000 0.208 126 L C 2.824 179.913 176.870 0.365 0.000 1.096 126 L CA 0.093 55.076 54.840 0.238 0.000 0.779 126 L CB -0.185 41.891 42.059 0.028 0.000 0.922 126 L HN 0.174 nan 8.230 nan 0.000 0.443 127 L N -0.475 120.901 121.223 0.255 0.000 2.027 127 L HA -0.188 4.152 4.340 0.000 0.000 0.206 127 L C 2.845 179.857 176.870 0.237 0.000 1.074 127 L CA 1.205 56.184 54.840 0.231 0.000 0.745 127 L CB -0.603 41.549 42.059 0.155 0.000 0.898 127 L HN 0.252 nan 8.230 nan 0.000 0.433 128 A N -0.723 122.231 122.820 0.223 0.000 1.986 128 A HA -0.323 3.997 4.320 0.000 0.000 0.220 128 A C 2.038 179.722 177.584 0.167 0.000 1.171 128 A CA 2.203 54.345 52.037 0.174 0.000 0.640 128 A CB -0.852 18.247 19.000 0.166 0.000 0.811 128 A HN 0.617 nan 8.150 nan 0.000 0.451 129 H N -2.709 116.444 119.070 0.137 0.000 2.384 129 H HA 0.075 4.631 4.556 0.000 0.000 0.300 129 H C 1.561 176.828 175.328 -0.102 0.000 1.057 129 H CA 1.742 57.801 56.048 0.019 0.000 1.370 129 H CB -0.104 29.697 29.762 0.065 0.000 1.417 129 H HN 0.437 nan 8.280 nan 0.000 0.527 130 F N -0.938 119.140 119.950 0.212 0.000 2.317 130 F HA 0.024 4.551 4.527 0.000 0.000 0.290 130 F C 2.068 177.897 175.800 0.049 0.000 1.075 130 F CA 0.127 58.205 58.000 0.129 0.000 1.380 130 F CB -0.122 38.974 39.000 0.160 0.000 1.093 130 F HN 0.174 nan 8.300 nan 0.000 0.524 131 L N 1.739 123.103 121.223 0.235 0.000 2.083 131 L HA -0.073 4.267 4.340 0.000 0.000 0.209 131 L C -0.618 176.299 176.870 0.080 0.000 1.083 131 L CA 1.957 56.882 54.840 0.141 0.000 0.752 131 L CB -1.858 40.273 42.059 0.120 0.000 0.899 131 L HN -0.101 nan 8.230 nan 0.000 0.433 132 P HA -0.247 nan 4.420 nan 0.000 0.214 132 P C 1.508 178.816 177.300 0.014 0.000 1.169 132 P CA 2.403 65.512 63.100 0.014 0.000 0.908 132 P CB -0.262 31.425 31.700 -0.022 0.000 0.791 133 A N -0.035 122.788 122.820 0.005 0.000 1.978 133 A HA -0.089 4.231 4.320 0.000 0.000 0.220 133 A C 2.449 180.059 177.584 0.042 0.000 1.170 133 A CA 2.353 54.397 52.037 0.012 0.000 0.636 133 A CB -1.453 17.546 19.000 -0.002 0.000 0.810 133 A HN 0.272 nan 8.150 nan 0.000 0.448 134 A N -0.421 122.440 122.820 0.069 0.000 1.854 134 A HA 0.084 4.404 4.320 0.000 0.000 0.214 134 A C 2.126 179.736 177.584 0.044 0.000 1.192 134 A CA 1.256 53.333 52.037 0.067 0.000 0.611 134 A CB -0.594 18.458 19.000 0.087 0.000 0.832 134 A HN 0.427 nan 8.150 nan 0.000 0.442 135 L N -0.632 120.616 121.223 0.042 0.000 2.131 135 L HA -0.183 4.157 4.340 0.000 0.000 0.210 135 L C 2.817 179.701 176.870 0.022 0.000 1.092 135 L CA 1.505 56.363 54.840 0.030 0.000 0.759 135 L CB -0.392 41.684 42.059 0.030 0.000 0.903 135 L HN 0.479 nan 8.230 nan 0.000 0.435 136 R N 0.431 120.943 120.500 0.020 0.000 2.073 136 R HA -0.175 4.165 4.340 0.000 0.000 0.234 136 R C 2.237 178.546 176.300 0.014 0.000 1.134 136 R CA 1.568 57.676 56.100 0.013 0.000 0.952 136 R CB -0.238 30.067 30.300 0.008 0.000 0.850 136 R HN 0.325 nan 8.270 nan 0.000 0.433 137 A N 0.709 123.541 122.820 0.019 0.000 1.969 137 A HA -0.036 4.284 4.320 0.000 0.000 0.218 137 A C 2.319 179.913 177.584 0.017 0.000 1.169 137 A CA 1.509 53.557 52.037 0.019 0.000 0.635 137 A CB -0.527 18.488 19.000 0.025 0.000 0.810 137 A HN 0.550 nan 8.150 nan 0.000 0.445 138 A N -0.169 122.662 122.820 0.019 0.000 1.873 138 A HA -0.025 4.295 4.320 0.000 0.000 0.215 138 A C 2.152 179.743 177.584 0.013 0.000 1.186 138 A CA 1.461 53.507 52.037 0.016 0.000 0.616 138 A CB -0.614 18.397 19.000 0.018 0.000 0.823 138 A HN 0.448 nan 8.150 nan 0.000 0.442 139 L N -0.470 120.761 121.223 0.012 0.000 2.046 139 L HA -0.177 4.163 4.340 0.000 0.000 0.208 139 L C 2.559 179.434 176.870 0.008 0.000 1.077 139 L CA 0.966 55.812 54.840 0.010 0.000 0.747 139 L CB -0.449 41.616 42.059 0.009 0.000 0.896 139 L HN 0.389 nan 8.230 nan 0.000 0.432 140 L N -0.764 120.464 121.223 0.009 0.000 2.042 140 L HA -0.189 4.151 4.340 0.000 0.000 0.210 140 L C 2.627 179.502 176.870 0.007 0.000 1.076 140 L CA 1.483 56.328 54.840 0.007 0.000 0.749 140 L CB -1.223 40.841 42.059 0.008 0.000 0.893 140 L HN 0.358 nan 8.230 nan 0.000 0.432 141 G N -0.359 108.446 108.800 0.009 0.000 2.433 141 G HA2 -0.322 3.638 3.960 0.000 0.000 0.216 141 G HA3 -0.322 3.638 3.960 0.000 0.000 0.216 141 G C 1.909 176.813 174.900 0.007 0.000 1.186 141 G CA 1.138 46.243 45.100 0.008 0.000 0.779 141 G HN 0.388 nan 8.290 nan 0.000 0.543 142 R N -0.197 120.307 120.500 0.007 0.000 2.237 142 R HA 0.323 4.663 4.340 0.000 0.000 0.219 142 R C 2.346 178.649 176.300 0.005 0.000 1.080 142 R CA 1.465 57.568 56.100 0.006 0.000 0.995 142 R CB -0.850 29.454 30.300 0.006 0.000 0.875 142 R HN 0.426 nan 8.270 nan 0.000 0.462 143 L N -0.634 120.592 121.223 0.005 0.000 2.249 143 L HA 0.110 4.450 4.340 0.000 0.000 0.207 143 L C 3.153 180.026 176.870 0.004 0.000 1.090 143 L CA 1.550 56.392 54.840 0.004 0.000 0.802 143 L CB -0.137 41.925 42.059 0.004 0.000 0.947 143 L HN 0.414 nan 8.230 nan 0.000 0.453 144 R N -0.641 119.862 120.500 0.004 0.000 2.120 144 R HA -0.112 4.228 4.340 0.000 0.000 0.234 144 R C 2.019 178.322 176.300 0.004 0.000 1.123 144 R CA 2.123 58.226 56.100 0.004 0.000 0.975 144 R CB -2.313 27.990 30.300 0.005 0.000 0.866 144 R HN 0.580 nan 8.270 nan 0.000 0.446 145 T N 0.224 114.780 114.554 0.004 0.000 2.770 145 T HA 0.118 4.468 4.350 0.000 0.000 0.263 145 T C 2.049 176.751 174.700 0.003 0.000 1.039 145 T CA 1.422 63.524 62.100 0.003 0.000 1.142 145 T CB -0.166 68.704 68.868 0.004 0.000 0.868 145 T HN 0.199 nan 8.240 nan 0.000 0.435 146 L N -0.205 121.020 121.223 0.003 0.000 2.131 146 L HA 0.225 4.565 4.340 0.000 0.000 0.210 146 L C 0.787 177.659 176.870 0.002 0.000 1.092 146 L CA 1.077 55.918 54.840 0.003 0.000 0.759 146 L CB -0.208 41.853 42.059 0.003 0.000 0.903 146 L HN 0.418 nan 8.230 nan 0.000 0.435 147 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