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 3njo_1_B DATA FIRST_RESID 4 DATA SEQUENCE ELTPEERSEL KNSIAEFHTY QLDPGSCSSL HAQRIHAPPE LVWSIVRRFD DATA SEQUENCE KPQTYKHFIK SCSVEQNFEM RVGCTRDVIV ISGLSANTST ERLDILDDER DATA SEQUENCE RVTGFSIIGG EHRLTNYKSV TTVHRFEKEN RIWTVVLESY VVDMPEGNSE DATA SEQUENCE DDTRMFADTV VKLNLQKLAT VAEAMAR 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.584 176.600 -0.026 0.000 1.382 4 E CA 0.000 56.392 56.400 -0.014 0.000 0.976 4 E CB 0.000 29.695 29.700 -0.008 0.000 0.812 5 L N 2.042 123.254 121.223 -0.019 0.000 2.506 5 L HA 0.421 4.778 4.340 0.027 0.000 0.281 5 L C 1.644 178.505 176.870 -0.015 0.000 1.228 5 L CA 0.233 55.058 54.840 -0.026 0.000 0.850 5 L CB 0.815 42.867 42.059 -0.012 0.000 1.110 5 L HN 0.898 nan 8.230 nan 0.000 0.496 6 T N -0.799 113.747 114.554 -0.014 0.000 2.882 6 T HA 0.208 4.574 4.350 0.027 0.000 0.287 6 T C -1.827 172.890 174.700 0.029 0.000 1.014 6 T CA -1.724 60.380 62.100 0.008 0.000 1.049 6 T CB 1.334 70.214 68.868 0.020 0.000 1.001 6 T HN 0.352 nan 8.240 nan 0.000 0.525 7 P HA -0.145 nan 4.420 nan 0.000 0.216 7 P C 1.485 178.819 177.300 0.056 0.000 1.153 7 P CA 1.315 64.436 63.100 0.035 0.000 0.858 7 P CB 0.079 31.796 31.700 0.029 0.000 0.789 8 E N 0.631 120.877 120.200 0.076 0.000 2.051 8 E HA -0.215 4.151 4.350 0.027 0.000 0.192 8 E C 1.852 178.553 176.600 0.168 0.000 0.991 8 E CA 1.634 58.102 56.400 0.112 0.000 0.799 8 E CB -0.923 28.857 29.700 0.133 0.000 0.748 8 E HN 0.238 nan 8.360 nan 0.000 0.449 9 E N 0.086 120.385 120.200 0.165 0.000 2.058 9 E HA -0.189 4.178 4.350 0.027 0.000 0.194 9 E C 2.336 179.036 176.600 0.168 0.000 0.997 9 E CA 1.230 57.746 56.400 0.193 0.000 0.801 9 E CB -0.130 29.547 29.700 -0.037 0.000 0.746 9 E HN 0.241 nan 8.360 nan 0.000 0.450 10 R N 0.314 120.866 120.500 0.086 0.000 2.083 10 R HA -0.129 4.227 4.340 0.027 0.000 0.237 10 R C 2.641 178.973 176.300 0.054 0.000 1.137 10 R CA 1.413 57.546 56.100 0.055 0.000 0.951 10 R CB -0.590 29.729 30.300 0.032 0.000 0.851 10 R HN 0.050 nan 8.270 nan 0.000 0.434 11 S N 0.635 116.370 115.700 0.058 0.000 2.383 11 S HA -0.144 4.342 4.470 0.027 0.000 0.229 11 S C 1.776 176.396 174.600 0.033 0.000 1.030 11 S CA 1.179 59.403 58.200 0.039 0.000 1.002 11 S CB -0.049 63.174 63.200 0.039 0.000 0.829 11 S HN 0.244 nan 8.310 nan 0.000 0.467 12 E N 0.739 120.978 120.200 0.067 0.000 2.153 12 E HA -0.047 4.319 4.350 0.027 0.000 0.194 12 E C 1.884 178.468 176.600 -0.027 0.000 0.988 12 E CA 0.862 57.275 56.400 0.020 0.000 0.811 12 E CB -0.249 29.482 29.700 0.050 0.000 0.746 12 E HN 0.552 nan 8.360 nan 0.000 0.466 13 L N 0.312 121.535 121.223 -0.001 0.000 2.529 13 L HA 0.033 4.389 4.340 0.027 0.000 0.223 13 L C 2.178 179.028 176.870 -0.033 0.000 1.113 13 L CA 0.116 54.910 54.840 -0.075 0.000 0.861 13 L CB -0.050 41.966 42.059 -0.072 0.000 1.012 13 L HN -0.036 nan 8.230 nan 0.000 0.461 14 K N 0.527 120.919 120.400 -0.013 0.000 2.034 14 K HA -0.225 4.111 4.320 0.027 0.000 0.214 14 K C 1.780 178.369 176.600 -0.018 0.000 1.051 14 K CA 1.758 58.039 56.287 -0.010 0.000 0.931 14 K CB -0.226 32.268 32.500 -0.010 0.000 0.715 14 K HN 0.353 nan 8.250 nan 0.000 0.446 15 N N 0.323 119.004 118.700 -0.031 0.000 2.120 15 N HA -0.095 4.661 4.740 0.027 0.000 0.188 15 N C 1.869 177.346 175.510 -0.056 0.000 1.024 15 N CA 1.249 54.269 53.050 -0.050 0.000 0.852 15 N CB -0.172 38.284 38.487 -0.053 0.000 1.003 15 N HN 0.089 nan 8.380 nan 0.000 0.424 16 S N 1.406 117.109 115.700 0.005 0.000 2.368 16 S HA 0.024 4.510 4.470 0.027 0.000 0.224 16 S C 2.153 176.855 174.600 0.170 0.000 1.029 16 S CA 0.534 58.807 58.200 0.122 0.000 0.988 16 S CB -0.141 63.214 63.200 0.258 0.000 0.838 16 S HN 0.271 nan 8.310 nan 0.000 0.462 17 I N 1.867 122.535 120.570 0.163 0.000 2.208 17 I HA -0.246 3.940 4.170 0.027 0.000 0.245 17 I C 2.708 178.863 176.117 0.064 0.000 1.097 17 I CA 1.237 62.658 61.300 0.202 0.000 1.363 17 I CB -0.522 37.536 38.000 0.096 0.000 1.051 17 I HN 0.280 nan 8.210 nan 0.000 0.413 18 A N 0.299 123.102 122.820 -0.028 0.000 1.969 18 A HA -0.185 4.151 4.320 0.027 0.000 0.218 18 A C 2.196 179.667 177.584 -0.188 0.000 1.169 18 A CA 1.496 53.479 52.037 -0.090 0.000 0.635 18 A CB -0.426 18.522 19.000 -0.087 0.000 0.810 18 A HN 0.457 nan 8.150 nan 0.000 0.445 19 E N -1.431 118.585 120.200 -0.306 0.000 2.033 19 E HA -0.066 4.301 4.350 0.027 0.000 0.189 19 E C 1.350 177.550 176.600 -0.668 0.000 0.979 19 E CA 1.321 57.360 56.400 -0.602 0.000 0.802 19 E CB -0.159 28.945 29.700 -0.994 0.000 0.763 19 E HN 0.709 nan 8.360 nan 0.000 0.449 20 F N -1.196 118.623 119.950 -0.219 0.000 2.653 20 F HA 0.148 4.690 4.527 0.026 0.000 0.288 20 F C 1.800 177.256 175.800 -0.574 0.000 1.121 20 F CA 0.382 58.140 58.000 -0.403 0.000 1.384 20 F CB 0.283 38.984 39.000 -0.498 0.000 1.115 20 F HN 0.025 nan 8.300 nan 0.000 0.599 21 H N -0.882 118.161 119.070 -0.045 0.000 2.542 21 H HA 0.303 4.875 4.556 0.027 0.000 0.283 21 H C -0.097 175.061 175.328 -0.283 0.000 1.059 21 H CA 0.223 56.186 56.048 -0.142 0.000 1.162 21 H CB 0.052 29.851 29.762 0.062 0.000 1.539 21 H HN -0.051 nan 8.280 nan 0.000 0.543 22 T N 1.782 116.171 114.554 -0.274 0.000 2.749 22 T HA 0.323 4.689 4.350 0.027 0.000 0.287 22 T C -0.430 174.080 174.700 -0.316 0.000 0.970 22 T CA -0.302 61.683 62.100 -0.192 0.000 0.980 22 T CB 0.618 69.422 68.868 -0.108 0.000 0.924 22 T HN 0.072 nan 8.240 nan 0.000 0.456 23 Y N 1.404 121.698 120.300 -0.010 0.000 2.457 23 Y HA 0.413 4.982 4.550 0.031 0.000 0.333 23 Y C 0.713 176.601 175.900 -0.020 0.000 1.119 23 Y CA -1.221 56.869 58.100 -0.018 0.000 1.143 23 Y CB 1.191 39.633 38.460 -0.030 0.000 1.230 23 Y HN 0.295 nan 8.280 nan 0.000 0.469 24 Q N 3.390 123.277 119.800 0.144 0.000 2.421 24 Q HA 0.320 4.676 4.340 0.027 0.000 0.242 24 Q C -0.741 175.305 176.000 0.076 0.000 1.024 24 Q CA -0.203 55.647 55.803 0.078 0.000 0.891 24 Q CB 0.806 29.572 28.738 0.046 0.000 1.222 24 Q HN 0.634 nan 8.270 nan 0.000 0.483 25 L N 1.653 122.910 121.223 0.057 0.000 2.452 25 L HA 0.232 4.588 4.340 0.027 0.000 0.267 25 L C 0.527 177.410 176.870 0.023 0.000 1.188 25 L CA -0.125 54.734 54.840 0.031 0.000 0.821 25 L CB 0.477 42.545 42.059 0.015 0.000 1.102 25 L HN 0.319 nan 8.230 nan 0.000 0.470 26 D N 1.655 122.065 120.400 0.016 0.000 2.193 26 D HA 0.299 4.956 4.640 0.027 0.000 0.249 26 D C -2.307 174.001 176.300 0.014 0.000 1.034 26 D CA -1.355 52.655 54.000 0.017 0.000 0.902 26 D CB 1.441 42.253 40.800 0.020 0.000 1.182 26 D HN 0.200 nan 8.370 nan 0.000 0.436 27 P HA 0.123 nan 4.420 nan 0.000 0.260 27 P C 0.532 177.842 177.300 0.016 0.000 1.185 27 P CA 0.554 63.662 63.100 0.014 0.000 0.763 27 P CB 0.263 31.971 31.700 0.014 0.000 0.776 28 G N 1.796 110.606 108.800 0.015 0.000 2.165 28 G HA2 -0.087 3.889 3.960 0.027 0.000 0.226 28 G HA3 -0.087 3.889 3.960 0.027 0.000 0.226 28 G C 0.048 174.960 174.900 0.021 0.000 1.035 28 G CA 0.054 45.166 45.100 0.019 0.000 0.744 28 G HN 0.837 nan 8.290 nan 0.000 0.501 29 S N -1.593 114.114 115.700 0.012 0.000 2.627 29 S HA 0.889 5.375 4.470 0.027 0.000 0.283 29 S C 0.156 174.747 174.600 -0.016 0.000 1.127 29 S CA -0.019 58.183 58.200 0.003 0.000 0.863 29 S CB 2.880 66.076 63.200 -0.006 0.000 1.121 29 S HN 1.928 nan 8.310 nan 0.000 0.479 30 C N -0.264 119.014 119.300 -0.038 0.000 3.285 30 C HA 0.973 5.449 4.460 0.027 0.000 0.320 30 C C -0.385 174.497 174.990 -0.179 0.000 1.411 30 C CA -0.600 58.376 59.018 -0.071 0.000 1.429 30 C CB 0.944 28.667 27.740 -0.028 0.000 1.812 30 C HN 1.078 nan 8.230 nan 0.000 0.454 31 S N 0.275 115.836 115.700 -0.231 0.000 2.536 31 S HA 0.864 5.350 4.470 0.027 0.000 0.271 31 S C -0.840 173.497 174.600 -0.439 0.000 1.134 31 S CA -0.082 57.879 58.200 -0.400 0.000 0.897 31 S CB 1.762 64.825 63.200 -0.228 0.000 1.094 31 S HN 1.076 nan 8.310 nan 0.000 0.473 32 S N 1.843 117.104 115.700 -0.732 0.000 2.667 32 S HA 0.887 5.373 4.470 0.027 0.000 0.292 32 S C -1.798 172.613 174.600 -0.316 0.000 1.126 32 S CA -0.639 57.261 58.200 -0.501 0.000 0.881 32 S CB 1.687 64.622 63.200 -0.442 0.000 1.132 32 S HN 0.770 nan 8.310 nan 0.000 0.492 33 L N 2.075 123.109 121.223 -0.316 0.000 2.543 33 L HA 0.596 4.952 4.340 0.027 0.000 0.265 33 L C -1.859 174.773 176.870 -0.397 0.000 0.945 33 L CA -0.013 54.709 54.840 -0.197 0.000 0.869 33 L CB 1.203 43.187 42.059 -0.126 0.000 1.294 33 L HN 0.817 nan 8.230 nan 0.000 0.405 34 H N 2.793 121.885 119.070 0.037 0.000 2.771 34 H HA 0.995 5.565 4.556 0.022 0.000 0.367 34 H C -0.720 174.626 175.328 0.030 0.000 1.172 34 H CA -0.237 55.840 56.048 0.048 0.000 1.186 34 H CB 2.058 31.875 29.762 0.092 0.000 1.790 34 H HN 0.854 nan 8.280 nan 0.000 0.556 35 A N 1.029 123.945 122.820 0.160 0.000 2.515 35 A HA 0.627 4.963 4.320 0.027 0.000 0.298 35 A C -1.406 176.236 177.584 0.096 0.000 1.059 35 A CA -0.657 51.443 52.037 0.104 0.000 0.698 35 A CB 1.968 21.003 19.000 0.059 0.000 1.289 35 A HN 0.534 nan 8.150 nan 0.000 0.404 36 Q N 0.790 120.643 119.800 0.087 0.000 2.271 36 Q HA 0.463 4.819 4.340 0.027 0.000 0.268 36 Q C -0.944 175.079 176.000 0.039 0.000 1.021 36 Q CA -0.313 55.523 55.803 0.054 0.000 0.802 36 Q CB 1.546 30.322 28.738 0.062 0.000 1.282 36 Q HN 0.772 nan 8.270 nan 0.000 0.431 37 R N 4.581 125.065 120.500 -0.025 0.000 2.254 37 R HA 0.559 4.915 4.340 0.027 0.000 0.318 37 R C -0.890 175.323 176.300 -0.144 0.000 1.031 37 R CA -0.224 55.838 56.100 -0.064 0.000 0.905 37 R CB 0.499 30.693 30.300 -0.175 0.000 1.050 37 R HN 0.744 nan 8.270 nan 0.000 0.456 38 I N 4.618 125.168 120.570 -0.034 0.000 2.439 38 I HA 0.195 4.381 4.170 0.027 0.000 0.285 38 I C -0.325 175.838 176.117 0.076 0.000 1.021 38 I CA -1.035 60.239 61.300 -0.045 0.000 1.091 38 I CB 1.735 39.768 38.000 0.055 0.000 1.242 38 I HN 0.540 nan 8.210 nan 0.000 0.439 39 H N 6.028 125.161 119.070 0.105 0.000 3.460 39 H HA 0.563 5.136 4.556 0.028 0.000 0.238 39 H C -0.008 175.401 175.328 0.136 0.000 1.752 39 H CA -0.108 56.018 56.048 0.130 0.000 1.503 39 H CB -0.277 29.513 29.762 0.046 0.000 1.830 39 H HN 0.716 nan 8.280 nan 0.000 0.614 40 A N 2.335 125.323 122.820 0.279 0.000 2.599 40 A HA 0.461 4.798 4.320 0.027 0.000 0.294 40 A C -2.973 174.713 177.584 0.170 0.000 1.055 40 A CA -1.519 50.630 52.037 0.187 0.000 0.683 40 A CB 1.255 20.335 19.000 0.132 0.000 1.278 40 A HN 0.040 nan 8.150 nan 0.000 0.412 41 P HA 0.216 nan 4.420 nan 0.000 0.267 41 P C -1.973 175.383 177.300 0.095 0.000 1.200 41 P CA -0.793 62.366 63.100 0.098 0.000 0.772 41 P CB 0.339 32.084 31.700 0.075 0.000 0.855 42 P HA -0.122 nan 4.420 nan 0.000 0.219 42 P C 1.138 178.495 177.300 0.095 0.000 1.150 42 P CA 1.470 64.615 63.100 0.076 0.000 0.814 42 P CB 0.004 31.721 31.700 0.028 0.000 0.787 43 E N -0.444 119.807 120.200 0.086 0.000 2.400 43 E HA -0.021 4.346 4.350 0.027 0.000 0.195 43 E C 1.782 178.465 176.600 0.137 0.000 1.012 43 E CA 0.340 56.814 56.400 0.123 0.000 0.875 43 E CB -1.042 28.703 29.700 0.076 0.000 0.859 43 E HN 0.200 nan 8.360 nan 0.000 0.498 44 L N 0.847 122.128 121.223 0.096 0.000 2.240 44 L HA 0.022 4.378 4.340 0.027 0.000 0.211 44 L C 2.017 178.925 176.870 0.063 0.000 1.106 44 L CA 0.846 55.728 54.840 0.071 0.000 0.793 44 L CB 0.015 42.111 42.059 0.060 0.000 0.927 44 L HN -0.093 nan 8.230 nan 0.000 0.446 45 V N -1.150 118.818 119.914 0.089 0.000 2.649 45 V HA -0.188 3.948 4.120 0.027 0.000 0.248 45 V C 2.033 178.173 176.094 0.075 0.000 1.054 45 V CA 1.535 63.873 62.300 0.064 0.000 1.073 45 V CB -0.534 31.339 31.823 0.083 0.000 0.699 45 V HN 0.712 nan 8.190 nan 0.000 0.463 46 W N 1.382 122.646 121.300 -0.060 0.000 2.388 46 W HA -0.211 4.465 4.660 0.026 0.000 0.294 46 W C 2.607 179.090 176.519 -0.061 0.000 1.212 46 W CA 1.696 58.998 57.345 -0.073 0.000 1.271 46 W CB -0.142 29.280 29.460 -0.063 0.000 1.126 46 W HN 0.485 nan 8.180 nan 0.000 0.535 47 S N 1.053 116.695 115.700 -0.095 0.000 2.370 47 S HA -0.283 4.203 4.470 0.027 0.000 0.226 47 S C 1.771 176.223 174.600 -0.248 0.000 1.033 47 S CA 1.764 59.846 58.200 -0.195 0.000 1.011 47 S CB -1.128 62.043 63.200 -0.049 0.000 0.852 47 S HN 0.370 nan 8.310 nan 0.000 0.457 48 I N 1.136 121.590 120.570 -0.193 0.000 2.163 48 I HA -0.097 4.089 4.170 0.027 0.000 0.240 48 I C 2.546 178.445 176.117 -0.364 0.000 1.081 48 I CA 1.079 62.260 61.300 -0.198 0.000 1.353 48 I CB -0.621 37.285 38.000 -0.157 0.000 1.054 48 I HN 0.212 nan 8.210 nan 0.000 0.407 49 V N 2.015 121.634 119.914 -0.491 0.000 2.407 49 V HA -0.246 3.890 4.120 0.027 0.000 0.248 49 V C 2.635 178.410 176.094 -0.532 0.000 1.055 49 V CA 2.178 64.111 62.300 -0.612 0.000 1.049 49 V CB -0.878 30.733 31.823 -0.355 0.000 0.662 49 V HN 0.533 nan 8.190 nan 0.000 0.455 50 R N 0.740 120.756 120.500 -0.806 0.000 2.189 50 R HA -0.039 4.317 4.340 0.027 0.000 0.218 50 R C 1.092 177.244 176.300 -0.246 0.000 1.074 50 R CA 0.470 56.114 56.100 -0.761 0.000 0.991 50 R CB -0.366 29.235 30.300 -1.165 0.000 0.883 50 R HN 0.316 nan 8.270 nan 0.000 0.457 51 R N 1.654 122.058 120.500 -0.160 0.000 3.152 51 R HA -0.042 4.314 4.340 0.027 0.000 0.209 51 R C 0.139 176.500 176.300 0.101 0.000 1.649 51 R CA -0.101 55.996 56.100 -0.004 0.000 1.185 51 R CB -0.296 29.999 30.300 -0.009 0.000 1.258 51 R HN 0.242 nan 8.270 nan 0.000 0.656 52 F N 2.957 122.913 119.950 0.010 0.000 2.216 52 F HA -0.194 4.349 4.527 0.026 0.000 0.300 52 F C 1.865 177.655 175.800 -0.017 0.000 1.085 52 F CA 1.818 59.839 58.000 0.036 0.000 1.326 52 F CB 0.168 39.232 39.000 0.106 0.000 1.027 52 F HN 0.423 nan 8.300 nan 0.000 0.497 53 D N -0.319 120.060 120.400 -0.034 0.000 2.349 53 D HA -0.083 4.573 4.640 0.027 0.000 0.224 53 D C 0.524 176.682 176.300 -0.238 0.000 1.029 53 D CA 0.343 54.194 54.000 -0.250 0.000 0.879 53 D CB -0.253 40.413 40.800 -0.222 0.000 0.906 53 D HN 0.272 nan 8.370 nan 0.000 0.528 54 K N 0.953 121.252 120.400 -0.168 0.000 3.098 54 K HA 0.222 4.559 4.320 0.027 0.000 0.170 54 K C -2.189 174.322 176.600 -0.148 0.000 1.106 54 K CA -1.151 55.047 56.287 -0.147 0.000 0.864 54 K CB 1.753 34.206 32.500 -0.079 0.000 1.047 54 K HN -0.241 nan 8.250 nan 0.000 0.609 55 P HA -0.158 nan 4.420 nan 0.000 0.227 55 P C 0.732 177.663 177.300 -0.616 0.000 1.161 55 P CA 0.611 63.385 63.100 -0.545 0.000 0.788 55 P CB 0.344 31.717 31.700 -0.544 0.000 0.822 56 Q N -0.364 119.214 119.800 -0.370 0.000 2.443 56 Q HA -0.095 4.261 4.340 0.027 0.000 0.213 56 Q C 1.250 177.090 176.000 -0.267 0.000 0.982 56 Q CA 1.388 57.010 55.803 -0.301 0.000 0.894 56 Q CB -1.851 26.763 28.738 -0.206 0.000 0.947 56 Q HN 0.124 nan 8.270 nan 0.000 0.480 57 T N 0.683 115.109 114.554 -0.213 0.000 2.985 57 T HA -0.057 4.310 4.350 0.027 0.000 0.266 57 T C 0.850 175.529 174.700 -0.033 0.000 1.076 57 T CA 1.348 63.401 62.100 -0.078 0.000 1.135 57 T CB -0.144 68.743 68.868 0.032 0.000 0.890 57 T HN 0.741 nan 8.240 nan 0.000 0.480 58 Y N -0.859 119.344 120.300 -0.161 0.000 2.499 58 Y HA 0.579 5.145 4.550 0.027 0.000 0.253 58 Y C 0.230 175.997 175.900 -0.222 0.000 1.105 58 Y CA -1.043 56.957 58.100 -0.168 0.000 1.240 58 Y CB 0.272 38.670 38.460 -0.102 0.000 1.289 58 Y HN -0.162 nan 8.280 nan 0.000 0.534 59 K N 1.344 121.368 120.400 -0.626 0.000 2.118 59 K HA 0.305 4.641 4.320 0.027 0.000 0.254 59 K C -0.688 175.615 176.600 -0.495 0.000 0.961 59 K CA -0.879 55.109 56.287 -0.498 0.000 0.876 59 K CB 1.168 33.360 32.500 -0.513 0.000 1.077 59 K HN 0.155 nan 8.250 nan 0.000 0.440 60 H N 0.857 119.697 119.070 -0.382 0.000 2.509 60 H HA 0.148 4.721 4.556 0.029 0.000 0.359 60 H C 0.280 175.329 175.328 -0.465 0.000 1.253 60 H CA 0.091 55.754 56.048 -0.641 0.000 1.373 60 H CB 0.539 29.551 29.762 -1.250 0.000 1.555 60 H HN 0.601 nan 8.280 nan 0.000 0.586 61 F N -2.172 117.813 119.950 0.058 0.000 2.748 61 F HA -0.217 4.329 4.527 0.032 0.000 0.370 61 F C 0.244 176.016 175.800 -0.047 0.000 0.620 61 F CA -0.003 58.000 58.000 0.005 0.000 1.233 61 F CB -1.673 37.334 39.000 0.012 0.000 1.708 61 F HN 0.295 nan 8.300 nan 0.000 0.298 62 I N 1.792 122.372 120.570 0.017 0.000 2.337 62 I HA 0.099 4.285 4.170 0.027 0.000 0.291 62 I C 1.444 177.534 176.117 -0.045 0.000 1.046 62 I CA -0.027 61.244 61.300 -0.049 0.000 1.324 62 I CB 1.196 39.108 38.000 -0.146 0.000 1.409 62 I HN 0.213 nan 8.210 nan 0.000 0.494 63 K N 5.064 125.446 120.400 -0.030 0.000 2.076 63 K HA -0.015 4.321 4.320 0.027 0.000 0.204 63 K C 0.450 177.016 176.600 -0.058 0.000 1.051 63 K CA 0.807 57.075 56.287 -0.032 0.000 0.949 63 K CB 0.424 32.913 32.500 -0.018 0.000 0.726 63 K HN 0.788 nan 8.250 nan 0.000 0.443 64 S N -1.642 114.013 115.700 -0.075 0.000 2.565 64 S HA 0.384 4.870 4.470 0.027 0.000 0.269 64 S C -1.508 173.017 174.600 -0.124 0.000 1.153 64 S CA -1.127 57.017 58.200 -0.093 0.000 0.835 64 S CB 1.641 64.797 63.200 -0.074 0.000 1.122 64 S HN 0.174 nan 8.310 nan 0.000 0.462 65 C N 3.101 122.313 119.300 -0.148 0.000 2.571 65 C HA 0.832 5.308 4.460 0.027 0.000 0.343 65 C C -0.114 174.758 174.990 -0.196 0.000 1.082 65 C CA 0.300 59.202 59.018 -0.193 0.000 1.339 65 C CB -0.074 27.514 27.740 -0.252 0.000 1.893 65 C HN 1.250 nan 8.230 nan 0.000 0.445 66 S N 5.182 120.776 115.700 -0.177 0.000 2.549 66 S HA 0.910 5.396 4.470 0.027 0.000 0.297 66 S C -0.162 174.313 174.600 -0.209 0.000 1.115 66 S CA -0.121 57.976 58.200 -0.171 0.000 1.059 66 S CB 1.618 64.752 63.200 -0.111 0.000 1.046 66 S HN 1.794 nan 8.310 nan 0.000 0.506 67 V N -0.136 119.628 119.914 -0.249 0.000 3.105 67 V HA 0.762 4.898 4.120 0.027 0.000 0.311 67 V C -0.265 175.760 176.094 -0.115 0.000 1.282 67 V CA -1.135 60.987 62.300 -0.298 0.000 1.065 67 V CB 0.765 32.069 31.823 -0.864 0.000 1.136 67 V HN 0.969 nan 8.190 nan 0.000 0.469 68 E N 0.153 120.374 120.200 0.036 0.000 2.374 68 E HA 0.253 4.619 4.350 0.027 0.000 0.260 68 E C 1.146 177.830 176.600 0.140 0.000 1.101 68 E CA 0.454 56.928 56.400 0.123 0.000 0.907 68 E CB 1.421 31.243 29.700 0.203 0.000 1.014 68 E HN 0.807 nan 8.360 nan 0.000 0.427 69 Q N 2.011 121.870 119.800 0.098 0.000 2.083 69 Q HA -0.102 4.255 4.340 0.027 0.000 0.198 69 Q C 0.052 176.119 176.000 0.112 0.000 0.969 69 Q CA 1.434 57.286 55.803 0.082 0.000 0.838 69 Q CB -0.226 28.541 28.738 0.048 0.000 0.900 69 Q HN 0.393 nan 8.270 nan 0.000 0.436 70 N N 0.752 119.518 118.700 0.110 0.000 3.322 70 N HA 0.200 4.956 4.740 0.027 0.000 0.290 70 N C -1.713 173.871 175.510 0.123 0.000 1.297 70 N CA -0.452 52.654 53.050 0.093 0.000 1.167 70 N CB 0.188 38.707 38.487 0.053 0.000 1.434 70 N HN 0.171 nan 8.380 nan 0.000 0.526 71 F N 1.252 121.216 119.950 0.023 0.000 2.420 71 F HA 0.275 4.818 4.527 0.027 0.000 0.352 71 F C 0.116 175.935 175.800 0.032 0.000 1.108 71 F CA -0.540 57.480 58.000 0.033 0.000 1.162 71 F CB 0.616 39.640 39.000 0.040 0.000 1.118 71 F HN 0.121 nan 8.300 nan 0.000 0.510 72 E N 6.848 126.626 120.200 -0.702 0.000 2.182 72 E HA 0.155 4.521 4.350 0.027 0.000 0.258 72 E C -0.439 175.660 176.600 -0.834 0.000 0.879 72 E CA -0.629 55.442 56.400 -0.548 0.000 0.754 72 E CB 1.655 31.195 29.700 -0.266 0.000 1.162 72 E HN 0.710 nan 8.360 nan 0.000 0.419 73 M N 5.901 125.105 119.600 -0.660 0.000 3.445 73 M HA 0.055 4.551 4.480 0.027 0.000 0.224 73 M C -0.256 175.909 176.300 -0.224 0.000 1.551 73 M CA 0.405 55.465 55.300 -0.399 0.000 1.671 73 M CB -0.608 31.995 32.600 0.004 0.000 1.159 73 M HN 0.367 nan 8.290 nan 0.000 0.547 74 R N 0.928 121.276 120.500 -0.253 0.000 2.875 74 R HA 0.660 5.016 4.340 0.027 0.000 0.251 74 R C -0.748 175.457 176.300 -0.157 0.000 1.123 74 R CA -1.066 54.943 56.100 -0.153 0.000 1.064 74 R CB 0.710 30.938 30.300 -0.120 0.000 1.205 74 R HN 0.139 nan 8.270 nan 0.000 0.503 75 V N 0.994 120.840 119.914 -0.114 0.000 2.843 75 V HA 0.109 4.245 4.120 0.027 0.000 0.305 75 V C 1.525 177.568 176.094 -0.085 0.000 1.120 75 V CA 2.186 64.423 62.300 -0.106 0.000 1.254 75 V CB 0.631 32.419 31.823 -0.058 0.000 0.901 75 V HN 1.135 nan 8.190 nan 0.000 0.503 76 G N 2.243 111.000 108.800 -0.071 0.000 2.234 76 G HA2 -0.253 3.723 3.960 0.027 0.000 0.235 76 G HA3 -0.253 3.723 3.960 0.027 0.000 0.235 76 G C 0.425 175.328 174.900 0.005 0.000 0.997 76 G CA 0.098 45.185 45.100 -0.022 0.000 0.623 76 G HN 1.427 nan 8.290 nan 0.000 0.514 77 C N 1.446 120.733 119.300 -0.021 0.000 2.500 77 C HA 0.932 5.408 4.460 0.027 0.000 0.367 77 C C 1.001 176.146 174.990 0.258 0.000 1.283 77 C CA 0.429 59.511 59.018 0.106 0.000 2.456 77 C CB 0.869 28.653 27.740 0.075 0.000 2.457 77 C HN 1.306 nan 8.230 nan 0.000 0.632 78 T N -0.426 114.358 114.554 0.384 0.000 2.940 78 T HA 0.854 5.221 4.350 0.027 0.000 0.288 78 T C -0.670 174.259 174.700 0.382 0.000 1.045 78 T CA -0.813 61.525 62.100 0.397 0.000 1.018 78 T CB 1.404 70.411 68.868 0.232 0.000 1.151 78 T HN 1.191 nan 8.240 nan 0.000 0.529 79 R N -0.003 120.617 120.500 0.200 0.000 2.774 79 R HA 0.726 5.083 4.340 0.027 0.000 0.272 79 R C -2.115 174.137 176.300 -0.079 0.000 1.000 79 R CA -0.908 55.145 56.100 -0.078 0.000 0.906 79 R CB 1.424 31.462 30.300 -0.436 0.000 1.227 79 R HN 0.571 nan 8.270 nan 0.000 0.468 80 D N 1.176 121.504 120.400 -0.120 0.000 2.440 80 D HA 0.279 4.935 4.640 0.027 0.000 0.252 80 D C -1.119 175.113 176.300 -0.113 0.000 1.180 80 D CA -0.364 53.589 54.000 -0.079 0.000 0.894 80 D CB 2.116 42.886 40.800 -0.050 0.000 1.111 80 D HN 0.240 nan 8.370 nan 0.000 0.544 81 V N 3.583 123.429 119.914 -0.114 0.000 2.481 81 V HA 0.440 4.576 4.120 0.027 0.000 0.286 81 V C 0.225 176.273 176.094 -0.077 0.000 1.042 81 V CA -0.530 61.692 62.300 -0.129 0.000 0.928 81 V CB 1.474 33.194 31.823 -0.172 0.000 0.986 81 V HN 0.479 nan 8.190 nan 0.000 0.462 82 I N 4.638 125.163 120.570 -0.074 0.000 2.406 82 I HA 0.431 4.617 4.170 0.027 0.000 0.290 82 I C -0.316 175.779 176.117 -0.037 0.000 0.999 82 I CA -0.548 60.725 61.300 -0.045 0.000 1.124 82 I CB 1.962 39.938 38.000 -0.041 0.000 1.289 82 I HN 0.382 nan 8.210 nan 0.000 0.441 83 V N 7.724 127.628 119.914 -0.017 0.000 2.716 83 V HA 0.422 4.559 4.120 0.027 0.000 0.304 83 V C 0.413 176.517 176.094 0.017 0.000 1.053 83 V CA -0.525 61.779 62.300 0.006 0.000 0.984 83 V CB 2.053 33.882 31.823 0.010 0.000 1.021 83 V HN 0.604 nan 8.190 nan 0.000 0.467 84 I N 4.103 124.704 120.570 0.052 0.000 3.245 84 I HA 0.005 4.191 4.170 0.027 0.000 0.290 84 I C 0.692 176.818 176.117 0.015 0.000 1.269 84 I CA 0.760 62.090 61.300 0.050 0.000 1.383 84 I CB 1.024 39.093 38.000 0.116 0.000 1.337 84 I HN 0.914 nan 8.210 nan 0.000 0.599 85 S N 4.011 119.715 115.700 0.007 0.000 2.438 85 S HA 0.652 5.139 4.470 0.027 0.000 0.293 85 S C 0.283 174.872 174.600 -0.017 0.000 1.141 85 S CA 0.057 58.251 58.200 -0.011 0.000 1.080 85 S CB 1.364 64.558 63.200 -0.010 0.000 0.978 85 S HN 1.181 nan 8.310 nan 0.000 0.479 86 G N 1.945 110.720 108.800 -0.042 0.000 2.738 86 G HA2 -0.066 3.910 3.960 0.027 0.000 0.195 86 G HA3 -0.066 3.910 3.960 0.027 0.000 0.195 86 G C -0.573 174.259 174.900 -0.114 0.000 1.001 86 G CA -0.454 44.610 45.100 -0.060 0.000 0.759 86 G HN 0.672 nan 8.290 nan 0.000 0.494 87 L N 1.492 122.647 121.223 -0.113 0.000 2.334 87 L HA 0.712 5.069 4.340 0.027 0.000 0.272 87 L C 1.645 178.446 176.870 -0.114 0.000 1.020 87 L CA 0.121 54.868 54.840 -0.154 0.000 0.812 87 L CB 1.954 43.940 42.059 -0.122 0.000 1.264 87 L HN 0.011 nan 8.230 nan 0.000 0.439 88 S N 0.775 116.391 115.700 -0.140 0.000 2.489 88 S HA 0.132 4.619 4.470 0.027 0.000 0.228 88 S C 0.696 175.270 174.600 -0.042 0.000 0.995 88 S CA 0.409 58.551 58.200 -0.096 0.000 0.934 88 S CB -0.146 62.983 63.200 -0.118 0.000 0.771 88 S HN 0.680 nan 8.310 nan 0.000 0.522 89 A N 1.668 124.475 122.820 -0.022 0.000 2.351 89 A HA 0.439 4.775 4.320 0.027 0.000 0.257 89 A C 0.675 178.270 177.584 0.018 0.000 1.087 89 A CA -0.372 51.682 52.037 0.028 0.000 0.798 89 A CB 0.238 19.262 19.000 0.039 0.000 1.033 89 A HN 0.435 nan 8.150 nan 0.000 0.488 90 N N -1.248 117.475 118.700 0.038 0.000 2.652 90 N HA 0.160 4.916 4.740 0.027 0.000 0.226 90 N C -0.209 175.315 175.510 0.023 0.000 1.023 90 N CA 0.905 53.965 53.050 0.017 0.000 1.126 90 N CB 0.351 38.841 38.487 0.006 0.000 1.476 90 N HN 0.792 nan 8.380 nan 0.000 0.537 91 T N -1.745 112.837 114.554 0.046 0.000 2.893 91 T HA 0.580 4.947 4.350 0.027 0.000 0.293 91 T C -0.985 173.776 174.700 0.101 0.000 1.027 91 T CA -0.776 61.347 62.100 0.038 0.000 0.988 91 T CB 2.152 71.028 68.868 0.014 0.000 1.043 91 T HN -0.049 nan 8.240 nan 0.000 0.461 92 S N 1.493 117.235 115.700 0.071 0.000 2.707 92 S HA 0.566 5.052 4.470 0.027 0.000 0.303 92 S C -0.602 174.044 174.600 0.075 0.000 1.132 92 S CA -0.555 57.718 58.200 0.121 0.000 1.046 92 S CB 0.940 64.158 63.200 0.029 0.000 1.004 92 S HN 0.832 nan 8.310 nan 0.000 0.483 93 T N 5.077 119.706 114.554 0.124 0.000 2.728 93 T HA 0.383 4.749 4.350 0.027 0.000 0.296 93 T C -0.543 174.250 174.700 0.155 0.000 0.940 93 T CA -0.424 61.738 62.100 0.104 0.000 1.013 93 T CB 0.559 69.485 68.868 0.097 0.000 0.912 93 T HN 0.630 nan 8.240 nan 0.000 0.484 94 E N 2.325 122.613 120.200 0.146 0.000 2.210 94 E HA 0.417 4.784 4.350 0.027 0.000 0.266 94 E C -0.353 176.495 176.600 0.414 0.000 0.883 94 E CA -0.863 55.694 56.400 0.260 0.000 0.761 94 E CB 2.373 32.124 29.700 0.085 0.000 1.156 94 E HN 0.350 nan 8.360 nan 0.000 0.412 95 R N 2.921 123.679 120.500 0.429 0.000 2.460 95 R HA 0.318 4.674 4.340 0.027 0.000 0.303 95 R C -0.880 175.556 176.300 0.226 0.000 0.968 95 R CA -0.862 55.434 56.100 0.327 0.000 0.889 95 R CB 0.864 31.288 30.300 0.208 0.000 1.123 95 R HN 0.399 nan 8.270 nan 0.000 0.455 96 L N 3.699 124.832 121.223 -0.151 0.000 2.380 96 L HA 0.154 4.510 4.340 0.027 0.000 0.273 96 L C -0.108 176.699 176.870 -0.105 0.000 1.138 96 L CA 0.794 55.386 54.840 -0.414 0.000 0.832 96 L CB 1.075 42.600 42.059 -0.891 0.000 1.124 96 L HN 0.746 nan 8.230 nan 0.000 0.454 97 D N 4.374 124.766 120.400 -0.014 0.000 2.470 97 D HA 0.311 4.968 4.640 0.027 0.000 0.238 97 D C -0.274 176.032 176.300 0.011 0.000 1.054 97 D CA 0.871 54.886 54.000 0.024 0.000 0.896 97 D CB 0.620 41.462 40.800 0.070 0.000 1.118 97 D HN 0.411 nan 8.370 nan 0.000 0.497 98 I N 0.505 121.082 120.570 0.012 0.000 2.775 98 I HA 0.341 4.528 4.170 0.027 0.000 0.295 98 I C -1.693 174.444 176.117 0.033 0.000 1.287 98 I CA -0.904 60.408 61.300 0.021 0.000 1.029 98 I CB 3.163 41.181 38.000 0.030 0.000 1.282 98 I HN -0.294 nan 8.210 nan 0.000 0.426 99 L N 4.726 125.974 121.223 0.042 0.000 2.513 99 L HA 0.619 4.976 4.340 0.027 0.000 0.261 99 L C -1.894 175.036 176.870 0.100 0.000 0.945 99 L CA -0.027 54.880 54.840 0.110 0.000 0.848 99 L CB 2.166 44.266 42.059 0.067 0.000 1.334 99 L HN 0.645 nan 8.230 nan 0.000 0.407 100 D N 2.556 123.046 120.400 0.150 0.000 2.365 100 D HA 0.208 4.864 4.640 0.027 0.000 0.235 100 D C -0.520 175.765 176.300 -0.025 0.000 1.368 100 D CA -0.084 53.924 54.000 0.014 0.000 1.001 100 D CB 1.400 42.130 40.800 -0.117 0.000 1.364 100 D HN 0.680 nan 8.370 nan 0.000 0.577 101 D N 1.385 121.840 120.400 0.092 0.000 2.269 101 D HA -0.115 4.542 4.640 0.027 0.000 0.208 101 D C 1.612 177.809 176.300 -0.172 0.000 0.963 101 D CA 0.703 54.769 54.000 0.110 0.000 0.864 101 D CB 0.680 41.625 40.800 0.242 0.000 0.936 101 D HN 0.383 nan 8.370 nan 0.000 0.505 102 E N 0.722 120.839 120.200 -0.137 0.000 2.001 102 E HA -0.078 4.288 4.350 0.027 0.000 0.193 102 E C 1.544 177.992 176.600 -0.253 0.000 0.994 102 E CA 1.201 57.510 56.400 -0.152 0.000 0.815 102 E CB 0.192 29.840 29.700 -0.086 0.000 0.770 102 E HN -0.043 nan 8.360 nan 0.000 0.453 103 R N 0.219 120.559 120.500 -0.266 0.000 2.297 103 R HA 0.196 4.552 4.340 0.027 0.000 0.197 103 R C 0.136 176.099 176.300 -0.563 0.000 0.943 103 R CA 0.259 56.174 56.100 -0.308 0.000 1.038 103 R CB -0.084 30.093 30.300 -0.206 0.000 0.957 103 R HN 0.234 nan 8.270 nan 0.000 0.484 104 R N -0.044 119.931 120.500 -0.876 0.000 3.305 104 R HA -0.100 4.257 4.340 0.027 0.000 0.268 104 R C -1.119 174.512 176.300 -1.114 0.000 1.087 104 R CA 0.394 55.496 56.100 -1.663 0.000 0.725 104 R CB -2.283 27.281 30.300 -1.226 0.000 1.233 104 R HN -0.043 nan 8.270 nan 0.000 0.416 105 V N -0.102 119.425 119.914 -0.645 0.000 2.656 105 V HA 0.658 4.794 4.120 0.027 0.000 0.307 105 V C 0.398 176.547 176.094 0.092 0.000 1.051 105 V CA -0.453 61.643 62.300 -0.340 0.000 0.893 105 V CB 2.345 33.772 31.823 -0.660 0.000 0.999 105 V HN 0.303 nan 8.190 nan 0.000 0.426 106 T N 2.018 116.682 114.554 0.183 0.000 2.864 106 T HA 0.878 5.244 4.350 0.027 0.000 0.299 106 T C -0.559 174.250 174.700 0.182 0.000 1.166 106 T CA 0.114 62.345 62.100 0.218 0.000 1.007 106 T CB 1.971 70.999 68.868 0.266 0.000 1.219 106 T HN 1.301 nan 8.240 nan 0.000 0.506 107 G N 1.625 110.543 108.800 0.197 0.000 2.616 107 G HA2 0.614 4.590 3.960 0.027 0.000 0.294 107 G HA3 0.614 4.590 3.960 0.027 0.000 0.294 107 G C -1.803 173.267 174.900 0.283 0.000 1.489 107 G CA -0.628 44.603 45.100 0.219 0.000 0.836 107 G HN 0.896 nan 8.290 nan 0.000 0.527 108 F N -0.560 119.519 119.950 0.214 0.000 2.626 108 F HA 0.904 5.446 4.527 0.025 0.000 0.311 108 F C -0.535 175.408 175.800 0.238 0.000 1.088 108 F CA -1.319 56.826 58.000 0.241 0.000 0.949 108 F CB 1.931 41.185 39.000 0.424 0.000 1.322 108 F HN 0.468 nan 8.300 nan 0.000 0.461 109 S N 2.066 117.977 115.700 0.351 0.000 2.526 109 S HA 0.616 5.102 4.470 0.027 0.000 0.293 109 S C -0.706 174.136 174.600 0.402 0.000 1.092 109 S CA -0.710 57.641 58.200 0.252 0.000 0.980 109 S CB 1.556 64.853 63.200 0.161 0.000 1.048 109 S HN 0.613 nan 8.310 nan 0.000 0.483 110 I N 3.715 124.515 120.570 0.383 0.000 2.416 110 I HA 0.251 4.438 4.170 0.027 0.000 0.288 110 I C 0.822 177.096 176.117 0.261 0.000 1.051 110 I CA 0.067 61.569 61.300 0.336 0.000 1.375 110 I CB 0.587 38.757 38.000 0.282 0.000 1.407 110 I HN 0.704 nan 8.210 nan 0.000 0.516 111 I N 2.553 123.260 120.570 0.228 0.000 4.050 111 I HA 0.634 4.821 4.170 0.027 0.000 0.327 111 I C 0.357 176.557 176.117 0.138 0.000 1.473 111 I CA -0.235 61.167 61.300 0.170 0.000 1.124 111 I CB 0.515 38.603 38.000 0.147 0.000 1.129 111 I HN 0.613 nan 8.210 nan 0.000 0.428 112 G N -0.142 108.756 108.800 0.163 0.000 2.316 112 G HA2 0.519 4.495 3.960 0.027 0.000 0.296 112 G HA3 0.519 4.495 3.960 0.027 0.000 0.296 112 G C -0.684 174.256 174.900 0.067 0.000 1.399 112 G CA -0.078 45.069 45.100 0.077 0.000 0.833 112 G HN 0.842 nan 8.290 nan 0.000 0.565 113 G N -1.136 107.602 108.800 -0.102 0.000 2.428 113 G HA2 0.420 4.396 3.960 0.027 0.000 0.681 113 G HA3 0.420 4.396 3.960 0.027 0.000 0.681 113 G C -0.511 174.117 174.900 -0.453 0.000 1.340 113 G CA 0.128 45.133 45.100 -0.158 0.000 0.915 113 G HN 1.063 nan 8.290 nan 0.000 0.645 114 E N 0.980 121.046 120.200 -0.223 0.000 1.814 114 E HA 0.478 4.844 4.350 0.027 0.000 0.264 114 E C 0.425 176.952 176.600 -0.122 0.000 1.179 114 E CA -0.252 56.036 56.400 -0.187 0.000 0.972 114 E CB -0.341 29.315 29.700 -0.073 0.000 1.077 114 E HN 0.734 nan 8.360 nan 0.000 0.417 115 H N 0.557 119.627 119.070 -0.000 0.000 2.960 115 H HA 0.436 5.008 4.556 0.027 0.000 0.323 115 H C 0.234 175.567 175.328 0.008 0.000 1.326 115 H CA -1.063 54.983 56.048 -0.003 0.000 1.124 115 H CB 0.530 30.288 29.762 -0.007 0.000 1.853 115 H HN -0.020 nan 8.280 nan 0.000 0.536 116 R N 0.059 120.690 120.500 0.218 0.000 2.090 116 R HA 0.106 4.462 4.340 0.027 0.000 0.219 116 R C 0.252 176.663 176.300 0.184 0.000 1.100 116 R CA 0.443 56.627 56.100 0.141 0.000 0.991 116 R CB -0.713 29.635 30.300 0.080 0.000 0.893 116 R HN 0.641 nan 8.270 nan 0.000 0.443 117 L N 1.535 122.879 121.223 0.200 0.000 2.490 117 L HA 0.213 4.569 4.340 0.027 0.000 0.274 117 L C 0.164 177.179 176.870 0.241 0.000 1.201 117 L CA 0.005 54.944 54.840 0.165 0.000 0.869 117 L CB -0.116 41.980 42.059 0.063 0.000 1.123 117 L HN 0.044 nan 8.230 nan 0.000 0.484 118 T N -0.225 114.444 114.554 0.191 0.000 2.861 118 T HA 0.525 4.891 4.350 0.027 0.000 0.287 118 T C 0.223 175.022 174.700 0.164 0.000 1.003 118 T CA -0.628 61.582 62.100 0.183 0.000 0.977 118 T CB 1.247 70.191 68.868 0.126 0.000 0.996 118 T HN 0.725 nan 8.240 nan 0.000 0.448 119 N N -0.282 118.518 118.700 0.167 0.000 2.741 119 N HA -0.190 4.566 4.740 0.027 0.000 0.250 119 N C -0.596 174.990 175.510 0.126 0.000 1.115 119 N CA 0.535 53.662 53.050 0.129 0.000 0.724 119 N CB -2.065 36.471 38.487 0.083 0.000 1.090 119 N HN 0.879 nan 8.380 nan 0.000 0.558 120 Y N 1.527 121.857 120.300 0.051 0.000 2.610 120 Y HA 0.196 4.759 4.550 0.022 0.000 0.332 120 Y C 0.693 176.583 175.900 -0.017 0.000 1.201 120 Y CA 0.647 58.756 58.100 0.014 0.000 1.465 120 Y CB 0.549 39.000 38.460 -0.015 0.000 1.283 120 Y HN 0.074 nan 8.280 nan 0.000 0.563 121 K N 4.406 124.503 120.400 -0.504 0.000 2.571 121 K HA 0.452 4.788 4.320 0.027 0.000 0.252 121 K C -1.720 174.589 176.600 -0.485 0.000 0.956 121 K CA -0.513 55.563 56.287 -0.351 0.000 0.822 121 K CB 1.104 33.527 32.500 -0.127 0.000 1.286 121 K HN 0.728 nan 8.250 nan 0.000 0.439 122 S N 1.039 116.488 115.700 -0.418 0.000 2.632 122 S HA 0.786 5.273 4.470 0.027 0.000 0.289 122 S C -1.061 173.561 174.600 0.038 0.000 1.115 122 S CA -0.695 57.412 58.200 -0.155 0.000 0.889 122 S CB 2.091 65.225 63.200 -0.110 0.000 1.116 122 S HN 0.235 nan 8.310 nan 0.000 0.486 123 V N 1.334 121.395 119.914 0.244 0.000 2.733 123 V HA 0.649 4.785 4.120 0.027 0.000 0.306 123 V C -0.704 175.603 176.094 0.354 0.000 1.084 123 V CA -0.455 61.989 62.300 0.240 0.000 0.905 123 V CB 2.181 34.094 31.823 0.150 0.000 1.010 123 V HN 1.111 nan 8.190 nan 0.000 0.424 124 T N 2.650 117.376 114.554 0.286 0.000 2.863 124 T HA 0.780 5.147 4.350 0.027 0.000 0.285 124 T C -0.226 174.594 174.700 0.200 0.000 1.009 124 T CA -0.632 61.652 62.100 0.306 0.000 0.989 124 T CB 1.834 70.857 68.868 0.259 0.000 1.004 124 T HN 0.919 nan 8.240 nan 0.000 0.455 125 T N -0.966 113.704 114.554 0.193 0.000 2.909 125 T HA 0.758 5.124 4.350 0.027 0.000 0.299 125 T C -0.840 173.714 174.700 -0.242 0.000 1.073 125 T CA -0.747 61.311 62.100 -0.069 0.000 0.999 125 T CB 1.266 70.124 68.868 -0.017 0.000 1.098 125 T HN 0.365 nan 8.240 nan 0.000 0.477 126 V N 2.747 122.381 119.914 -0.468 0.000 2.628 126 V HA 0.616 4.753 4.120 0.027 0.000 0.306 126 V C -0.761 174.975 176.094 -0.596 0.000 1.045 126 V CA -0.807 61.272 62.300 -0.367 0.000 0.905 126 V CB 1.612 33.383 31.823 -0.086 0.000 0.997 126 V HN 0.973 nan 8.190 nan 0.000 0.436 127 H N 2.897 122.014 119.070 0.078 0.000 2.759 127 H HA 0.468 5.039 4.556 0.026 0.000 0.354 127 H C -0.578 174.788 175.328 0.063 0.000 1.074 127 H CA -0.661 55.424 56.048 0.061 0.000 1.226 127 H CB 2.224 32.091 29.762 0.174 0.000 1.648 127 H HN 0.544 nan 8.280 nan 0.000 0.529 128 R N 2.117 122.621 120.500 0.007 0.000 2.410 128 R HA 0.354 4.711 4.340 0.027 0.000 0.288 128 R C -1.152 174.933 176.300 -0.359 0.000 1.051 128 R CA -0.439 55.603 56.100 -0.095 0.000 1.021 128 R CB 0.559 30.782 30.300 -0.128 0.000 1.032 128 R HN 0.332 nan 8.270 nan 0.000 0.481 129 F N 2.467 122.174 119.950 -0.406 0.000 2.771 129 F HA 0.229 4.772 4.527 0.027 0.000 0.365 129 F C -0.729 174.607 175.800 -0.773 0.000 1.169 129 F CA -0.745 56.845 58.000 -0.684 0.000 1.093 129 F CB 1.762 40.025 39.000 -1.227 0.000 1.363 129 F HN 0.463 nan 8.300 nan 0.000 0.496 130 E N 2.790 122.776 120.200 -0.358 0.000 2.089 130 E HA 0.323 4.689 4.350 0.027 0.000 0.284 130 E C -0.480 176.020 176.600 -0.168 0.000 1.023 130 E CA -0.553 55.710 56.400 -0.229 0.000 0.819 130 E CB 1.093 30.709 29.700 -0.141 0.000 1.076 130 E HN 0.321 nan 8.360 nan 0.000 0.396 131 K N 4.046 124.382 120.400 -0.105 0.000 2.621 131 K HA 0.134 4.470 4.320 0.027 0.000 0.233 131 K C 0.016 176.677 176.600 0.102 0.000 0.972 131 K CA -0.206 56.111 56.287 0.051 0.000 0.988 131 K CB 0.422 33.045 32.500 0.204 0.000 1.187 131 K HN 0.638 nan 8.250 nan 0.000 0.471 132 E N 1.922 122.156 120.200 0.056 0.000 3.302 132 E HA -0.510 3.856 4.350 0.027 0.000 0.430 132 E C 0.445 177.080 176.600 0.058 0.000 1.543 132 E CA 2.030 58.462 56.400 0.053 0.000 1.197 132 E CB -1.124 28.615 29.700 0.064 0.000 1.429 132 E HN 0.746 nan 8.360 nan 0.000 0.455 133 N N 1.595 120.340 118.700 0.075 0.000 2.069 133 N HA -0.114 4.642 4.740 0.027 0.000 0.191 133 N C 0.578 176.138 175.510 0.084 0.000 1.031 133 N CA 1.934 55.025 53.050 0.069 0.000 0.852 133 N CB 0.004 38.531 38.487 0.067 0.000 1.018 133 N HN 0.259 nan 8.380 nan 0.000 0.423 134 R N -0.967 119.616 120.500 0.138 0.000 2.930 134 R HA 0.633 4.989 4.340 0.027 0.000 0.257 134 R C -0.754 175.657 176.300 0.185 0.000 1.107 134 R CA -0.734 55.476 56.100 0.183 0.000 0.999 134 R CB 1.778 32.224 30.300 0.244 0.000 1.209 134 R HN -0.015 nan 8.270 nan 0.000 0.486 135 I N 1.295 121.999 120.570 0.222 0.000 2.534 135 I HA 0.348 4.534 4.170 0.027 0.000 0.286 135 I C -1.255 175.034 176.117 0.286 0.000 1.094 135 I CA -0.501 60.856 61.300 0.096 0.000 1.055 135 I CB 1.348 39.378 38.000 0.050 0.000 1.225 135 I HN 0.654 nan 8.210 nan 0.000 0.435 136 W N 4.370 125.779 121.300 0.181 0.000 3.055 136 W HA 0.862 5.538 4.660 0.026 0.000 0.340 136 W C -1.363 175.288 176.519 0.220 0.000 1.180 136 W CA -0.823 56.642 57.345 0.200 0.000 1.077 136 W CB 0.676 30.290 29.460 0.256 0.000 1.479 136 W HN 0.149 nan 8.180 nan 0.000 0.593 137 T N 1.261 116.071 114.554 0.427 0.000 2.907 137 T HA 0.621 4.987 4.350 0.027 0.000 0.292 137 T C -1.374 173.536 174.700 0.350 0.000 1.043 137 T CA -0.599 61.688 62.100 0.312 0.000 1.003 137 T CB 1.848 70.842 68.868 0.210 0.000 1.084 137 T HN 0.397 nan 8.240 nan 0.000 0.483 138 V N 2.585 122.713 119.914 0.356 0.000 2.531 138 V HA 0.522 4.658 4.120 0.027 0.000 0.301 138 V C -0.414 175.873 176.094 0.321 0.000 1.034 138 V CA -0.710 61.764 62.300 0.290 0.000 0.865 138 V CB 1.912 33.882 31.823 0.246 0.000 0.995 138 V HN 0.723 nan 8.190 nan 0.000 0.424 139 V N 6.063 126.110 119.914 0.222 0.000 2.547 139 V HA 0.552 4.688 4.120 0.027 0.000 0.299 139 V C -0.286 175.932 176.094 0.208 0.000 1.040 139 V CA -0.620 61.799 62.300 0.200 0.000 0.913 139 V CB 1.916 33.818 31.823 0.132 0.000 0.992 139 V HN 0.617 nan 8.190 nan 0.000 0.449 140 L N 3.702 125.056 121.223 0.217 0.000 2.349 140 L HA 0.597 4.953 4.340 0.027 0.000 0.278 140 L C -0.411 176.511 176.870 0.087 0.000 0.996 140 L CA -0.246 54.649 54.840 0.091 0.000 0.825 140 L CB 1.946 44.007 42.059 0.003 0.000 1.243 140 L HN 0.721 nan 8.230 nan 0.000 0.412 141 E N 2.830 123.095 120.200 0.109 0.000 2.220 141 E HA 0.421 4.788 4.350 0.027 0.000 0.256 141 E C -0.963 175.802 176.600 0.275 0.000 0.881 141 E CA -0.387 56.160 56.400 0.244 0.000 0.766 141 E CB 1.564 31.429 29.700 0.275 0.000 1.187 141 E HN 0.605 nan 8.360 nan 0.000 0.419 142 S N 3.146 119.053 115.700 0.344 0.000 2.664 142 S HA 0.742 5.228 4.470 0.027 0.000 0.304 142 S C -0.853 173.952 174.600 0.343 0.000 1.099 142 S CA -0.671 57.733 58.200 0.341 0.000 1.003 142 S CB 1.040 64.529 63.200 0.483 0.000 1.092 142 S HN 0.547 nan 8.310 nan 0.000 0.525 143 Y N -1.690 118.599 120.300 -0.019 0.000 2.558 143 Y HA 0.759 5.320 4.550 0.019 0.000 0.333 143 Y C -1.560 173.957 175.900 -0.639 0.000 1.125 143 Y CA -1.413 56.451 58.100 -0.394 0.000 1.039 143 Y CB 0.842 39.050 38.460 -0.420 0.000 1.331 143 Y HN 0.729 nan 8.280 nan 0.000 0.456 144 V N 4.418 123.892 119.914 -0.733 0.000 2.604 144 V HA 0.916 5.052 4.120 0.027 0.000 0.305 144 V C -1.727 174.204 176.094 -0.273 0.000 1.043 144 V CA -0.579 61.374 62.300 -0.578 0.000 0.888 144 V CB 1.453 32.845 31.823 -0.718 0.000 0.995 144 V HN 1.086 nan 8.190 nan 0.000 0.429 145 V N 5.129 124.999 119.914 -0.073 0.000 2.932 145 V HA 0.547 4.683 4.120 0.027 0.000 0.307 145 V C -0.951 175.184 176.094 0.068 0.000 1.147 145 V CA -0.643 61.691 62.300 0.058 0.000 0.951 145 V CB 2.433 34.403 31.823 0.245 0.000 1.031 145 V HN 1.045 nan 8.190 nan 0.000 0.426 146 D N 4.168 124.615 120.400 0.078 0.000 2.423 146 D HA 0.148 4.804 4.640 0.027 0.000 0.238 146 D C 0.222 176.567 176.300 0.074 0.000 1.142 146 D CA 0.534 54.574 54.000 0.066 0.000 0.884 146 D CB 0.685 41.526 40.800 0.068 0.000 1.199 146 D HN 0.627 nan 8.370 nan 0.000 0.438 147 M N 3.747 123.380 119.600 0.055 0.000 2.193 147 M HA 0.205 4.701 4.480 0.027 0.000 0.342 147 M C -2.257 174.074 176.300 0.052 0.000 1.413 147 M CA -1.349 53.983 55.300 0.054 0.000 1.191 147 M CB 0.674 33.298 32.600 0.040 0.000 1.633 147 M HN 0.139 nan 8.290 nan 0.000 0.458 148 P HA 0.141 nan 4.420 nan 0.000 0.274 148 P C -1.480 175.844 177.300 0.040 0.000 1.246 148 P CA -0.212 62.920 63.100 0.053 0.000 0.795 148 P CB 0.533 32.270 31.700 0.061 0.000 1.006 149 E N 0.139 120.360 120.200 0.035 0.000 2.092 149 E HA 0.541 4.907 4.350 0.027 0.000 0.271 149 E C -0.328 176.285 176.600 0.022 0.000 0.919 149 E CA -0.542 55.874 56.400 0.027 0.000 0.760 149 E CB 0.054 29.770 29.700 0.025 0.000 1.106 149 E HN 0.786 nan 8.360 nan 0.000 0.408 150 G N 3.375 112.186 108.800 0.019 0.000 2.369 150 G HA2 -0.100 3.876 3.960 0.027 0.000 0.293 150 G HA3 -0.100 3.876 3.960 0.027 0.000 0.293 150 G C -1.126 173.782 174.900 0.014 0.000 1.301 150 G CA -1.037 44.072 45.100 0.014 0.000 0.913 150 G HN 0.531 nan 8.290 nan 0.000 0.540 151 N N -0.036 118.670 118.700 0.010 0.000 2.354 151 N HA 0.264 5.020 4.740 0.027 0.000 0.246 151 N C 1.663 177.180 175.510 0.011 0.000 1.285 151 N CA 0.417 53.472 53.050 0.009 0.000 0.925 151 N CB 1.128 39.618 38.487 0.004 0.000 1.174 151 N HN 0.850 nan 8.380 nan 0.000 0.478 152 S N -1.294 114.413 115.700 0.011 0.000 2.607 152 S HA -0.076 4.410 4.470 0.027 0.000 0.224 152 S C 1.301 175.906 174.600 0.009 0.000 0.969 152 S CA 0.171 58.380 58.200 0.015 0.000 0.927 152 S CB -0.126 63.084 63.200 0.016 0.000 0.772 152 S HN 0.638 nan 8.310 nan 0.000 0.533 153 E N 1.673 121.875 120.200 0.003 0.000 2.070 153 E HA -0.253 4.113 4.350 0.027 0.000 0.197 153 E C 0.945 177.539 176.600 -0.010 0.000 1.004 153 E CA 1.548 57.945 56.400 -0.005 0.000 0.805 153 E CB -0.137 29.559 29.700 -0.008 0.000 0.744 153 E HN 0.518 nan 8.360 nan 0.000 0.451 154 D N 0.426 120.823 120.400 -0.005 0.000 2.402 154 D HA -0.014 4.642 4.640 0.027 0.000 0.216 154 D C -0.625 175.678 176.300 0.005 0.000 1.128 154 D CA -0.168 53.826 54.000 -0.009 0.000 0.833 154 D CB -0.030 40.766 40.800 -0.006 0.000 0.971 154 D HN 0.022 nan 8.370 nan 0.000 0.503 155 D N -0.008 120.402 120.400 0.017 0.000 2.351 155 D HA 0.008 4.665 4.640 0.027 0.000 0.251 155 D C 0.784 177.112 176.300 0.046 0.000 1.137 155 D CA 0.253 54.276 54.000 0.037 0.000 0.879 155 D CB 1.263 42.091 40.800 0.046 0.000 1.181 155 D HN 0.069 nan 8.370 nan 0.000 0.448 156 T N 0.649 115.245 114.554 0.069 0.000 3.132 156 T HA 0.191 4.557 4.350 0.027 0.000 0.274 156 T C 1.358 176.150 174.700 0.153 0.000 1.011 156 T CA -0.401 61.760 62.100 0.101 0.000 0.899 156 T CB 0.012 68.931 68.868 0.085 0.000 1.089 156 T HN 0.348 nan 8.240 nan 0.000 0.543 157 R N 0.264 120.847 120.500 0.138 0.000 2.237 157 R HA 0.230 4.587 4.340 0.027 0.000 0.219 157 R C 2.060 178.468 176.300 0.181 0.000 1.080 157 R CA 0.902 57.105 56.100 0.171 0.000 0.995 157 R CB -0.323 30.077 30.300 0.167 0.000 0.875 157 R HN 0.396 nan 8.270 nan 0.000 0.462 158 M N -0.441 119.258 119.600 0.164 0.000 2.476 158 M HA -0.020 4.477 4.480 0.027 0.000 0.262 158 M C 1.445 177.855 176.300 0.183 0.000 1.111 158 M CA 1.006 56.402 55.300 0.160 0.000 1.127 158 M CB 0.162 32.839 32.600 0.127 0.000 1.376 158 M HN 0.060 nan 8.290 nan 0.000 0.465 159 F N 0.748 120.706 119.950 0.015 0.000 2.149 159 F HA 0.119 4.654 4.527 0.014 0.000 0.294 159 F C 2.224 178.004 175.800 -0.034 0.000 1.095 159 F CA 1.324 59.310 58.000 -0.022 0.000 1.276 159 F CB -0.725 38.240 39.000 -0.057 0.000 1.023 159 F HN 0.096 nan 8.300 nan 0.000 0.480 160 A N -0.464 122.308 122.820 -0.079 0.000 2.032 160 A HA -0.279 4.057 4.320 0.027 0.000 0.221 160 A C 1.814 179.257 177.584 -0.235 0.000 1.165 160 A CA 2.285 54.174 52.037 -0.246 0.000 0.645 160 A CB -1.154 17.741 19.000 -0.174 0.000 0.807 160 A HN 0.530 nan 8.150 nan 0.000 0.453 161 D N -1.533 118.837 120.400 -0.050 0.000 2.216 161 D HA -0.071 4.585 4.640 0.027 0.000 0.208 161 D C 2.112 178.371 176.300 -0.069 0.000 0.960 161 D CA 1.621 55.662 54.000 0.069 0.000 0.861 161 D CB 0.117 41.057 40.800 0.233 0.000 0.985 161 D HN 0.499 nan 8.370 nan 0.000 0.493 162 T N -2.556 111.950 114.554 -0.080 0.000 3.065 162 T HA 0.073 4.439 4.350 0.027 0.000 0.252 162 T C 1.837 176.454 174.700 -0.139 0.000 1.099 162 T CA 0.121 62.175 62.100 -0.076 0.000 1.063 162 T CB 0.040 68.908 68.868 0.000 0.000 0.948 162 T HN -0.096 nan 8.240 nan 0.000 0.506 163 V N 1.163 120.922 119.914 -0.259 0.000 2.323 163 V HA -0.067 4.070 4.120 0.027 0.000 0.244 163 V C 2.815 178.833 176.094 -0.126 0.000 1.041 163 V CA 1.135 63.301 62.300 -0.223 0.000 1.025 163 V CB -0.450 31.137 31.823 -0.394 0.000 0.656 163 V HN 0.372 nan 8.190 nan 0.000 0.451 164 V N -0.308 119.504 119.914 -0.169 0.000 2.392 164 V HA -0.274 3.862 4.120 0.027 0.000 0.249 164 V C 2.470 178.477 176.094 -0.145 0.000 1.059 164 V CA 1.961 64.185 62.300 -0.128 0.000 1.051 164 V CB -0.589 31.143 31.823 -0.151 0.000 0.658 164 V HN 0.505 nan 8.190 nan 0.000 0.455 165 K N -0.559 119.714 120.400 -0.210 0.000 2.062 165 K HA -0.035 4.301 4.320 0.027 0.000 0.205 165 K C 2.101 178.688 176.600 -0.022 0.000 1.051 165 K CA 1.130 57.342 56.287 -0.126 0.000 0.941 165 K CB -0.193 32.246 32.500 -0.101 0.000 0.719 165 K HN 0.371 nan 8.250 nan 0.000 0.440 166 L N 1.245 122.462 121.223 -0.009 0.000 2.046 166 L HA -0.207 4.149 4.340 0.027 0.000 0.208 166 L C 1.846 178.799 176.870 0.138 0.000 1.077 166 L CA 0.978 55.843 54.840 0.042 0.000 0.747 166 L CB -0.459 41.599 42.059 -0.002 0.000 0.896 166 L HN 0.173 nan 8.230 nan 0.000 0.432 167 N N -0.005 118.758 118.700 0.105 0.000 2.270 167 N HA -0.088 4.668 4.740 0.027 0.000 0.181 167 N C 1.892 177.460 175.510 0.097 0.000 1.016 167 N CA 1.034 54.134 53.050 0.082 0.000 0.870 167 N CB -0.151 38.370 38.487 0.056 0.000 0.979 167 N HN 0.316 nan 8.380 nan 0.000 0.431 168 L N 0.832 122.106 121.223 0.085 0.000 2.291 168 L HA -0.065 4.292 4.340 0.027 0.000 0.214 168 L C 2.141 179.048 176.870 0.061 0.000 1.120 168 L CA 0.737 55.627 54.840 0.083 0.000 0.799 168 L CB -0.156 41.949 42.059 0.077 0.000 0.925 168 L HN 0.184 nan 8.230 nan 0.000 0.446 169 Q N -0.140 119.695 119.800 0.058 0.000 2.083 169 Q HA -0.218 4.139 4.340 0.027 0.000 0.198 169 Q C 2.132 178.160 176.000 0.047 0.000 0.969 169 Q CA 1.181 57.013 55.803 0.048 0.000 0.838 169 Q CB -0.001 28.768 28.738 0.051 0.000 0.900 169 Q HN 0.341 nan 8.270 nan 0.000 0.436 170 K N 0.890 121.323 120.400 0.055 0.000 2.057 170 K HA -0.187 4.149 4.320 0.027 0.000 0.207 170 K C 2.115 178.714 176.600 -0.001 0.000 1.049 170 K CA 0.884 57.162 56.287 -0.014 0.000 0.931 170 K CB -0.125 32.240 32.500 -0.224 0.000 0.714 170 K HN 0.092 nan 8.250 nan 0.000 0.440 171 L N 1.216 122.464 121.223 0.042 0.000 2.013 171 L HA -0.165 4.191 4.340 0.027 0.000 0.212 171 L C 2.205 179.089 176.870 0.024 0.000 1.073 171 L CA 2.298 57.170 54.840 0.054 0.000 0.753 171 L CB -0.849 41.247 42.059 0.063 0.000 0.890 171 L HN 0.238 nan 8.230 nan 0.000 0.432 172 A N -1.850 120.983 122.820 0.022 0.000 1.933 172 A HA -0.179 4.158 4.320 0.027 0.000 0.218 172 A C 2.277 179.866 177.584 0.009 0.000 1.175 172 A CA 2.175 54.218 52.037 0.010 0.000 0.628 172 A CB -1.148 17.848 19.000 -0.007 0.000 0.814 172 A HN 0.536 nan 8.150 nan 0.000 0.444 173 T N -0.733 113.827 114.554 0.010 0.000 2.821 173 T HA -0.066 4.300 4.350 0.027 0.000 0.267 173 T C 1.856 176.562 174.700 0.010 0.000 1.046 173 T CA 1.469 63.575 62.100 0.010 0.000 1.139 173 T CB -0.217 68.656 68.868 0.009 0.000 0.871 173 T HN 0.145 nan 8.240 nan 0.000 0.454 174 V N 1.429 121.346 119.914 0.005 0.000 2.379 174 V HA -0.049 4.087 4.120 0.027 0.000 0.245 174 V C 2.795 178.896 176.094 0.012 0.000 1.044 174 V CA 1.578 63.880 62.300 0.003 0.000 1.036 174 V CB -0.926 30.898 31.823 0.001 0.000 0.664 174 V HN 0.490 nan 8.190 nan 0.000 0.453 175 A N -0.728 122.102 122.820 0.017 0.000 2.015 175 A HA -0.182 4.154 4.320 0.027 0.000 0.219 175 A C 2.115 179.723 177.584 0.039 0.000 1.163 175 A CA 1.540 53.592 52.037 0.025 0.000 0.646 175 A CB -0.338 18.679 19.000 0.029 0.000 0.806 175 A HN 0.619 nan 8.150 nan 0.000 0.448 176 E N -0.603 119.621 120.200 0.039 0.000 2.299 176 E HA 0.098 4.465 4.350 0.027 0.000 0.193 176 E C 1.626 178.254 176.600 0.046 0.000 0.998 176 E CA 0.537 56.970 56.400 0.055 0.000 0.851 176 E CB -0.049 29.685 29.700 0.057 0.000 0.795 176 E HN 0.564 nan 8.360 nan 0.000 0.492 177 A N 0.165 123.004 122.820 0.031 0.000 2.337 177 A HA 0.131 4.467 4.320 0.027 0.000 0.227 177 A C 1.602 179.200 177.584 0.023 0.000 1.259 177 A CA 0.133 52.185 52.037 0.025 0.000 0.870 177 A CB -0.137 18.872 19.000 0.016 0.000 0.927 177 A HN 0.115 nan 8.150 nan 0.000 0.497 178 M N -1.834 117.782 119.600 0.027 0.000 2.491 178 M HA 0.178 4.674 4.480 0.027 0.000 0.259 178 M C 2.151 178.470 176.300 0.031 0.000 1.163 178 M CA 0.880 56.194 55.300 0.025 0.000 1.109 178 M CB 0.320 32.933 32.600 0.022 0.000 1.353 178 M HN 0.408 nan 8.290 nan 0.000 0.500 179 A N 0.578 123.423 122.820 0.041 0.000 1.911 179 A HA 0.066 4.402 4.320 0.027 0.000 0.212 179 A C 1.516 179.124 177.584 0.040 0.000 1.189 179 A CA 0.312 52.376 52.037 0.046 0.000 0.639 179 A CB -0.241 18.797 19.000 0.063 0.000 0.839 179 A HN 0.355 nan 8.150 nan 0.000 0.449 180 R N 0.000 120.524 120.500 0.039 0.000 2.786 180 R HA 0.000 4.356 4.340 0.027 0.000 0.208 180 R CA 0.000 56.119 56.100 0.031 0.000 0.921 180 R CB 0.000 30.318 30.300 0.030 0.000 0.687 180 R HN 0.000 nan 8.270 nan 0.000 0.535