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 3nj0_1_B DATA FIRST_RESID 7 DATA SEQUENCE VKGLTDEEQK TLEPVIKTYH QFEPDPTTCT SLITQRIHAP ASVVWPLIRR DATA SEQUENCE FDNPERYKHF VKRCRLISGD GDVGSVREVT VISGLPASTS TERLEFVDDD DATA SEQUENCE HRVLSFRVVG XXHRLKNYKS VTSVNEFLNQ DSGKVYTVVL ESYTVDIPEG DATA SEQUENCE NTEEDTKMFV DTVVKLNLQK LGVAATSAPM H 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.095 176.094 0.002 0.000 1.182 7 V CA 0.000 62.301 62.300 0.002 0.000 1.235 7 V CB 0.000 31.824 31.823 0.002 0.000 1.184 8 K N 1.382 121.784 120.400 0.002 0.000 2.322 8 K HA 0.615 4.935 4.320 -0.000 0.000 0.283 8 K C 1.332 177.934 176.600 0.003 0.000 1.042 8 K CA 0.361 56.651 56.287 0.005 0.000 0.958 8 K CB 0.208 32.714 32.500 0.010 0.000 0.984 8 K HN 2.538 nan 8.250 nan 0.000 0.473 9 G N 0.549 109.349 108.800 -0.001 0.000 2.130 9 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.216 9 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.216 9 G C -0.166 174.723 174.900 -0.019 0.000 0.999 9 G CA 0.145 45.242 45.100 -0.006 0.000 0.686 9 G HN 0.734 nan 8.290 nan 0.000 0.515 10 L N 0.906 122.118 121.223 -0.020 0.000 2.422 10 L HA 0.608 4.948 4.340 -0.000 0.000 0.264 10 L C 1.046 177.898 176.870 -0.030 0.000 0.984 10 L CA -0.666 54.154 54.840 -0.034 0.000 0.819 10 L CB 2.163 44.209 42.059 -0.022 0.000 1.330 10 L HN 0.339 nan 8.230 nan 0.000 0.410 11 T N -3.276 111.250 114.554 -0.046 0.000 2.802 11 T HA 0.048 4.398 4.350 -0.000 0.000 0.305 11 T C 0.677 175.371 174.700 -0.010 0.000 1.053 11 T CA -0.590 61.493 62.100 -0.029 0.000 1.058 11 T CB 0.952 69.799 68.868 -0.036 0.000 0.988 11 T HN 0.504 nan 8.240 nan 0.000 0.539 12 D N 0.745 121.147 120.400 0.003 0.000 2.149 12 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 12 D C 1.985 178.304 176.300 0.031 0.000 0.990 12 D CA 1.469 55.478 54.000 0.016 0.000 0.839 12 D CB -0.071 40.738 40.800 0.016 0.000 0.948 12 D HN 0.795 nan 8.370 nan 0.000 0.460 13 E N 0.517 120.738 120.200 0.036 0.000 2.152 13 E HA -0.119 4.231 4.350 -0.000 0.000 0.192 13 E C 1.970 178.633 176.600 0.105 0.000 0.983 13 E CA 0.571 57.012 56.400 0.068 0.000 0.818 13 E CB -0.006 29.739 29.700 0.075 0.000 0.758 13 E HN 0.396 nan 8.360 nan 0.000 0.467 14 E N 0.963 121.186 120.200 0.039 0.000 2.072 14 E HA -0.180 4.169 4.350 -0.000 0.000 0.191 14 E C 2.140 178.807 176.600 0.111 0.000 0.985 14 E CA 0.779 57.191 56.400 0.021 0.000 0.801 14 E CB 0.035 29.596 29.700 -0.231 0.000 0.750 14 E HN 0.256 nan 8.360 nan 0.000 0.452 15 Q N 0.629 120.463 119.800 0.058 0.000 2.124 15 Q HA -0.191 4.148 4.340 -0.000 0.000 0.202 15 Q C 2.137 178.181 176.000 0.073 0.000 0.977 15 Q CA 1.178 57.016 55.803 0.058 0.000 0.850 15 Q CB -0.072 28.685 28.738 0.032 0.000 0.901 15 Q HN 0.096 nan 8.270 nan 0.000 0.429 16 K N 0.102 120.547 120.400 0.075 0.000 2.025 16 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 16 K C 1.988 178.638 176.600 0.083 0.000 1.049 16 K CA 1.601 57.928 56.287 0.067 0.000 0.933 16 K CB 0.048 32.584 32.500 0.060 0.000 0.714 16 K HN 0.067 nan 8.250 nan 0.000 0.438 17 T N 1.554 116.187 114.554 0.131 0.000 2.788 17 T HA -0.093 4.257 4.350 -0.000 0.000 0.268 17 T C 1.581 176.347 174.700 0.109 0.000 1.044 17 T CA 1.166 63.342 62.100 0.126 0.000 1.139 17 T CB -0.017 68.980 68.868 0.214 0.000 0.867 17 T HN 0.180 nan 8.240 nan 0.000 0.454 18 L N 0.408 121.723 121.223 0.155 0.000 2.567 18 L HA 0.197 4.536 4.340 -0.000 0.000 0.225 18 L C 2.505 179.433 176.870 0.097 0.000 1.119 18 L CA 0.318 55.242 54.840 0.140 0.000 0.871 18 L CB -0.322 41.843 42.059 0.177 0.000 1.036 18 L HN 0.270 nan 8.230 nan 0.000 0.459 19 E N 1.374 121.616 120.200 0.070 0.000 2.049 19 E HA -0.234 4.116 4.350 -0.000 0.000 0.198 19 E C -0.641 175.977 176.600 0.030 0.000 1.007 19 E CA 1.698 58.125 56.400 0.045 0.000 0.809 19 E CB -0.496 29.221 29.700 0.029 0.000 0.749 19 E HN 0.301 nan 8.360 nan 0.000 0.450 20 P HA -0.118 nan 4.420 nan 0.000 0.218 20 P C 1.494 178.786 177.300 -0.014 0.000 1.149 20 P CA 0.907 63.997 63.100 -0.017 0.000 0.817 20 P CB 0.023 31.710 31.700 -0.020 0.000 0.785 21 V N -0.297 119.656 119.914 0.065 0.000 2.307 21 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 21 V C 2.428 178.657 176.094 0.224 0.000 1.045 21 V CA 1.560 63.966 62.300 0.175 0.000 1.024 21 V CB -1.049 30.908 31.823 0.223 0.000 0.651 21 V HN 0.022 nan 8.190 nan 0.000 0.449 22 I N -0.444 120.242 120.570 0.194 0.000 2.179 22 I HA -0.196 3.974 4.170 -0.000 0.000 0.242 22 I C 2.598 178.766 176.117 0.084 0.000 1.088 22 I CA 1.325 62.753 61.300 0.214 0.000 1.357 22 I CB -0.392 37.678 38.000 0.116 0.000 1.051 22 I HN 0.191 nan 8.210 nan 0.000 0.409 23 K N 0.182 120.582 120.400 0.000 0.000 2.152 23 K HA -0.120 4.200 4.320 -0.000 0.000 0.206 23 K C 2.073 178.573 176.600 -0.168 0.000 1.048 23 K CA 1.578 57.822 56.287 -0.071 0.000 0.933 23 K CB -0.740 31.716 32.500 -0.073 0.000 0.721 23 K HN 0.341 nan 8.250 nan 0.000 0.447 24 T N -0.241 114.159 114.554 -0.258 0.000 2.937 24 T HA -0.023 4.327 4.350 -0.000 0.000 0.260 24 T C 1.221 175.513 174.700 -0.681 0.000 1.051 24 T CA 1.032 62.803 62.100 -0.548 0.000 1.141 24 T CB -0.081 68.278 68.868 -0.847 0.000 0.879 24 T HN 0.165 nan 8.240 nan 0.000 0.459 25 Y N -0.726 119.423 120.300 -0.251 0.000 2.467 25 Y HA 0.296 4.846 4.550 -0.000 0.000 0.259 25 Y C 1.410 176.978 175.900 -0.553 0.000 1.084 25 Y CA -0.212 57.629 58.100 -0.431 0.000 1.275 25 Y CB 0.503 38.663 38.460 -0.500 0.000 1.208 25 Y HN 0.259 nan 8.280 nan 0.000 0.511 26 H N 0.296 119.349 119.070 -0.029 0.000 2.481 26 H HA 0.304 4.860 4.556 0.000 0.000 0.273 26 H C -0.347 174.915 175.328 -0.110 0.000 1.145 26 H CA -0.056 55.965 56.048 -0.044 0.000 0.964 26 H CB 0.402 30.204 29.762 0.066 0.000 1.722 26 H HN 0.177 nan 8.280 nan 0.000 0.573 27 Q N 0.559 120.248 119.800 -0.184 0.000 2.241 27 Q HA 0.368 4.708 4.340 -0.000 0.000 0.254 27 Q C -0.576 175.227 176.000 -0.328 0.000 0.917 27 Q CA -0.237 55.470 55.803 -0.160 0.000 0.919 27 Q CB 1.837 30.482 28.738 -0.155 0.000 1.237 27 Q HN 0.212 nan 8.270 nan 0.000 0.434 28 F N 0.315 120.238 119.950 -0.045 0.000 2.565 28 F HA 0.243 4.770 4.527 -0.000 0.000 0.313 28 F C 0.404 176.174 175.800 -0.050 0.000 1.091 28 F CA -0.866 57.100 58.000 -0.056 0.000 0.915 28 F CB 1.865 40.821 39.000 -0.075 0.000 1.208 28 F HN 0.353 nan 8.300 nan 0.000 0.453 29 E N 3.678 123.968 120.200 0.150 0.000 2.324 29 E HA 0.181 4.531 4.350 -0.000 0.000 0.271 29 E C -2.238 174.399 176.600 0.062 0.000 1.028 29 E CA -1.711 54.730 56.400 0.069 0.000 0.890 29 E CB 0.147 29.875 29.700 0.047 0.000 1.004 29 E HN 0.190 nan 8.360 nan 0.000 0.431 30 P HA 0.002 nan 4.420 nan 0.000 0.266 30 P C -0.855 176.458 177.300 0.021 0.000 1.195 30 P CA 0.437 63.550 63.100 0.023 0.000 0.768 30 P CB 0.475 32.183 31.700 0.013 0.000 0.838 31 D N 2.660 123.069 120.400 0.016 0.000 2.726 31 D HA 0.130 4.770 4.640 -0.000 0.000 0.203 31 D C -2.312 173.996 176.300 0.014 0.000 1.297 31 D CA -1.633 52.377 54.000 0.016 0.000 0.863 31 D CB 1.328 42.140 40.800 0.020 0.000 1.669 31 D HN -0.036 nan 8.370 nan 0.000 0.561 32 P HA -0.098 nan 4.420 nan 0.000 0.218 32 P C 1.185 178.495 177.300 0.017 0.000 1.146 32 P CA 1.576 64.684 63.100 0.014 0.000 0.813 32 P CB 0.138 31.846 31.700 0.013 0.000 0.778 33 T N -5.303 109.262 114.554 0.019 0.000 3.100 33 T HA 0.078 4.428 4.350 -0.000 0.000 0.253 33 T C 0.733 175.449 174.700 0.028 0.000 1.118 33 T CA 0.390 62.504 62.100 0.024 0.000 1.058 33 T CB -0.889 67.993 68.868 0.024 0.000 0.953 33 T HN 0.202 nan 8.240 nan 0.000 0.515 34 T N 0.047 114.614 114.554 0.022 0.000 2.930 34 T HA 0.663 5.013 4.350 -0.000 0.000 0.290 34 T C -0.128 174.581 174.700 0.016 0.000 1.052 34 T CA -0.707 61.404 62.100 0.019 0.000 1.017 34 T CB 1.484 70.351 68.868 -0.002 0.000 1.137 34 T HN 0.596 nan 8.240 nan 0.000 0.511 35 C N 0.794 120.110 119.300 0.025 0.000 2.707 35 C HA 1.000 5.460 4.460 -0.000 0.000 0.313 35 C C 0.101 175.042 174.990 -0.082 0.000 1.209 35 C CA -0.300 58.722 59.018 0.007 0.000 1.635 35 C CB 0.762 28.541 27.740 0.066 0.000 2.206 35 C HN 1.321 nan 8.230 nan 0.000 0.485 36 T N -0.293 114.144 114.554 -0.194 0.000 2.903 36 T HA 0.808 5.158 4.350 -0.000 0.000 0.299 36 T C -0.658 173.741 174.700 -0.501 0.000 1.093 36 T CA -0.251 61.585 62.100 -0.439 0.000 1.002 36 T CB 1.651 70.359 68.868 -0.268 0.000 1.127 36 T HN 1.572 nan 8.240 nan 0.000 0.488 37 S N 0.691 115.895 115.700 -0.827 0.000 2.588 37 S HA 0.692 5.162 4.470 -0.000 0.000 0.269 37 S C -2.273 172.110 174.600 -0.362 0.000 1.157 37 S CA -0.827 57.060 58.200 -0.521 0.000 0.824 37 S CB 1.607 64.525 63.200 -0.470 0.000 1.126 37 S HN 1.065 nan 8.310 nan 0.000 0.464 38 L N 4.039 125.179 121.223 -0.138 0.000 2.343 38 L HA 0.703 5.042 4.340 -0.000 0.000 0.278 38 L C -1.517 175.348 176.870 -0.009 0.000 0.996 38 L CA -0.448 54.356 54.840 -0.059 0.000 0.831 38 L CB 1.233 43.259 42.059 -0.055 0.000 1.232 38 L HN 0.595 nan 8.230 nan 0.000 0.413 39 I N 3.654 124.249 120.570 0.042 0.000 2.460 39 I HA 0.531 4.701 4.170 -0.000 0.000 0.298 39 I C 0.460 176.601 176.117 0.041 0.000 0.989 39 I CA -0.281 61.060 61.300 0.068 0.000 1.173 39 I CB 1.712 39.793 38.000 0.135 0.000 1.338 39 I HN 0.732 nan 8.210 nan 0.000 0.456 40 T N 2.727 117.302 114.554 0.035 0.000 2.912 40 T HA 0.725 5.074 4.350 -0.000 0.000 0.288 40 T C -0.694 174.031 174.700 0.041 0.000 1.030 40 T CA -0.716 61.401 62.100 0.029 0.000 1.020 40 T CB 2.633 71.508 68.868 0.012 0.000 1.056 40 T HN 0.477 nan 8.240 nan 0.000 0.480 41 Q N 0.874 120.700 119.800 0.044 0.000 2.280 41 Q HA 0.394 4.734 4.340 -0.000 0.000 0.259 41 Q C -1.254 174.763 176.000 0.029 0.000 0.964 41 Q CA -0.458 55.368 55.803 0.040 0.000 0.844 41 Q CB 1.876 30.648 28.738 0.056 0.000 1.334 41 Q HN 0.829 nan 8.270 nan 0.000 0.423 42 R N 4.246 124.744 120.500 -0.003 0.000 2.297 42 R HA 0.634 4.974 4.340 -0.000 0.000 0.308 42 R C -0.860 175.389 176.300 -0.085 0.000 1.029 42 R CA -0.250 55.827 56.100 -0.039 0.000 0.929 42 R CB 0.623 30.848 30.300 -0.125 0.000 1.046 42 R HN 0.755 nan 8.270 nan 0.000 0.461 43 I N 4.144 124.670 120.570 -0.074 0.000 2.447 43 I HA 0.185 4.355 4.170 -0.000 0.000 0.287 43 I C -0.172 175.887 176.117 -0.096 0.000 1.023 43 I CA -0.849 60.416 61.300 -0.058 0.000 1.083 43 I CB 1.947 39.961 38.000 0.023 0.000 1.245 43 I HN 0.586 nan 8.210 nan 0.000 0.434 44 H N 6.077 125.202 119.070 0.091 0.000 2.970 44 H HA 0.557 5.113 4.556 0.000 0.000 0.226 44 H C -0.171 175.214 175.328 0.095 0.000 1.909 44 H CA -0.045 56.063 56.048 0.101 0.000 1.388 44 H CB 0.060 29.844 29.762 0.036 0.000 1.773 44 H HN 0.672 nan 8.280 nan 0.000 0.559 45 A N 2.459 125.373 122.820 0.157 0.000 2.612 45 A HA 0.513 4.833 4.320 -0.000 0.000 0.293 45 A C -2.900 174.743 177.584 0.099 0.000 1.075 45 A CA -1.674 50.432 52.037 0.115 0.000 0.680 45 A CB 1.549 20.597 19.000 0.080 0.000 1.279 45 A HN 0.064 nan 8.150 nan 0.000 0.411 46 P HA 0.321 nan 4.420 nan 0.000 0.269 46 P C 0.890 178.220 177.300 0.049 0.000 1.215 46 P CA 0.601 63.733 63.100 0.054 0.000 0.780 46 P CB 0.883 32.610 31.700 0.044 0.000 0.898 47 A N 2.314 125.152 122.820 0.029 0.000 1.972 47 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 47 A C 2.040 179.674 177.584 0.084 0.000 1.169 47 A CA 2.074 54.136 52.037 0.041 0.000 0.635 47 A CB -1.690 17.299 19.000 -0.018 0.000 0.810 47 A HN 0.610 nan 8.150 nan 0.000 0.446 48 S N -0.666 115.070 115.700 0.060 0.000 2.469 48 S HA -0.056 4.414 4.470 -0.000 0.000 0.238 48 S C 1.491 176.147 174.600 0.094 0.000 0.998 48 S CA 1.329 59.581 58.200 0.088 0.000 0.957 48 S CB -0.417 62.812 63.200 0.049 0.000 0.764 48 S HN 0.256 nan 8.310 nan 0.000 0.514 49 V N 0.708 120.665 119.914 0.071 0.000 2.685 49 V HA 0.049 4.169 4.120 -0.000 0.000 0.244 49 V C 2.514 178.631 176.094 0.037 0.000 1.054 49 V CA 0.829 63.157 62.300 0.048 0.000 1.076 49 V CB -0.312 31.533 31.823 0.036 0.000 0.725 49 V HN 0.410 nan 8.190 nan 0.000 0.467 50 V N -0.065 119.883 119.914 0.057 0.000 2.307 50 V HA -0.279 3.840 4.120 -0.000 0.000 0.245 50 V C 2.145 178.272 176.094 0.055 0.000 1.045 50 V CA 2.437 64.757 62.300 0.035 0.000 1.024 50 V CB -0.727 31.129 31.823 0.054 0.000 0.651 50 V HN 0.791 nan 8.190 nan 0.000 0.449 51 W N 2.026 123.288 121.300 -0.063 0.000 2.335 51 W HA -0.160 4.500 4.660 -0.000 0.000 0.311 51 W C -0.584 175.902 176.519 -0.055 0.000 1.213 51 W CA 1.894 59.204 57.345 -0.059 0.000 1.274 51 W CB -1.455 27.978 29.460 -0.045 0.000 1.148 51 W HN 0.348 nan 8.180 nan 0.000 0.498 52 P HA -0.175 nan 4.420 nan 0.000 0.220 52 P C 1.834 178.965 177.300 -0.281 0.000 1.148 52 P CA 1.724 64.638 63.100 -0.309 0.000 0.803 52 P CB -0.402 31.234 31.700 -0.106 0.000 0.782 53 L N -1.597 119.492 121.223 -0.224 0.000 2.083 53 L HA -0.151 4.189 4.340 -0.000 0.000 0.209 53 L C 2.329 179.053 176.870 -0.244 0.000 1.083 53 L CA 1.409 56.126 54.840 -0.204 0.000 0.752 53 L CB -0.663 41.263 42.059 -0.222 0.000 0.899 53 L HN -0.069 nan 8.230 nan 0.000 0.433 54 I N -0.948 119.395 120.570 -0.378 0.000 2.333 54 I HA -0.190 3.980 4.170 -0.000 0.000 0.246 54 I C 2.665 178.587 176.117 -0.325 0.000 1.106 54 I CA 0.562 61.671 61.300 -0.319 0.000 1.411 54 I CB -0.086 37.752 38.000 -0.270 0.000 1.082 54 I HN 0.134 nan 8.210 nan 0.000 0.420 55 R N 1.615 121.699 120.500 -0.694 0.000 2.148 55 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 55 R C 1.181 177.319 176.300 -0.270 0.000 1.103 55 R CA 0.777 56.448 56.100 -0.716 0.000 0.983 55 R CB -0.396 29.191 30.300 -1.190 0.000 0.874 55 R HN -0.019 nan 8.270 nan 0.000 0.451 56 R N 0.821 121.207 120.500 -0.190 0.000 2.609 56 R HA 0.007 4.346 4.340 -0.000 0.000 0.271 56 R C 0.340 176.649 176.300 0.014 0.000 1.403 56 R CA -0.035 56.027 56.100 -0.063 0.000 1.138 56 R CB -1.212 29.054 30.300 -0.057 0.000 1.142 56 R HN 0.175 nan 8.270 nan 0.000 0.559 57 F N 2.104 121.990 119.950 -0.106 0.000 2.216 57 F HA -0.160 4.367 4.527 0.000 0.000 0.300 57 F C 1.392 177.139 175.800 -0.089 0.000 1.085 57 F CA 2.004 59.946 58.000 -0.096 0.000 1.326 57 F CB 0.198 39.152 39.000 -0.076 0.000 1.027 57 F HN 0.657 nan 8.300 nan 0.000 0.497 58 D N -1.624 118.742 120.400 -0.057 0.000 2.349 58 D HA -0.074 4.566 4.640 -0.000 0.000 0.224 58 D C 0.346 176.557 176.300 -0.148 0.000 1.029 58 D CA 0.354 54.275 54.000 -0.132 0.000 0.879 58 D CB -0.833 39.947 40.800 -0.035 0.000 0.906 58 D HN 0.187 nan 8.370 nan 0.000 0.528 59 N N 0.317 118.935 118.700 -0.138 0.000 2.679 59 N HA 0.164 4.904 4.740 -0.000 0.000 0.302 59 N C -2.016 173.419 175.510 -0.125 0.000 1.941 59 N CA -1.624 51.364 53.050 -0.104 0.000 0.875 59 N CB 1.035 39.505 38.487 -0.029 0.000 1.278 59 N HN -0.082 nan 8.380 nan 0.000 0.490 60 P HA -0.106 nan 4.420 nan 0.000 0.223 60 P C 0.934 178.028 177.300 -0.344 0.000 1.151 60 P CA 0.911 63.819 63.100 -0.320 0.000 0.787 60 P CB 0.333 31.772 31.700 -0.436 0.000 0.788 61 E N 1.096 121.154 120.200 -0.237 0.000 2.267 61 E HA -0.190 4.160 4.350 -0.000 0.000 0.197 61 E C 1.828 178.319 176.600 -0.182 0.000 0.998 61 E CA 0.780 57.054 56.400 -0.209 0.000 0.830 61 E CB -0.802 28.814 29.700 -0.141 0.000 0.751 61 E HN 0.290 nan 8.360 nan 0.000 0.491 62 R N 0.149 120.577 120.500 -0.121 0.000 2.152 62 R HA -0.148 4.192 4.340 -0.000 0.000 0.232 62 R C 1.382 177.663 176.300 -0.032 0.000 1.117 62 R CA 1.824 57.880 56.100 -0.073 0.000 0.981 62 R CB -0.253 30.015 30.300 -0.054 0.000 0.870 62 R HN 0.507 nan 8.270 nan 0.000 0.451 63 Y N -1.658 118.532 120.300 -0.182 0.000 2.717 63 Y HA 0.463 5.013 4.550 -0.000 0.000 0.250 63 Y C -0.622 175.131 175.900 -0.244 0.000 1.149 63 Y CA -0.857 57.126 58.100 -0.195 0.000 1.211 63 Y CB 0.404 38.787 38.460 -0.129 0.000 1.289 63 Y HN -0.331 nan 8.280 nan 0.000 0.552 64 K N 1.326 121.351 120.400 -0.624 0.000 2.318 64 K HA 0.349 4.668 4.320 -0.000 0.000 0.249 64 K C -0.878 175.424 176.600 -0.498 0.000 0.942 64 K CA -0.960 54.981 56.287 -0.576 0.000 0.808 64 K CB 1.484 33.649 32.500 -0.558 0.000 1.189 64 K HN 0.163 nan 8.250 nan 0.000 0.428 65 H N 1.167 120.060 119.070 -0.295 0.000 2.508 65 H HA 0.165 4.721 4.556 -0.000 0.000 0.358 65 H C 0.267 175.390 175.328 -0.342 0.000 1.212 65 H CA 0.032 55.775 56.048 -0.507 0.000 1.356 65 H CB 0.423 29.617 29.762 -0.946 0.000 1.525 65 H HN 0.608 nan 8.280 nan 0.000 0.578 66 F N -2.027 117.963 119.950 0.066 0.000 2.953 66 F HA -0.222 4.305 4.527 -0.000 0.000 0.292 66 F C 0.012 175.788 175.800 -0.040 0.000 0.747 66 F CA 0.050 58.053 58.000 0.006 0.000 1.222 66 F CB -2.179 36.822 39.000 0.003 0.000 1.457 66 F HN 0.120 nan 8.300 nan 0.000 0.383 67 V N 1.143 121.074 119.914 0.027 0.000 2.370 67 V HA 0.211 4.330 4.120 -0.000 0.000 0.279 67 V C 1.168 177.244 176.094 -0.030 0.000 1.029 67 V CA -0.327 61.956 62.300 -0.029 0.000 0.870 67 V CB 1.748 33.503 31.823 -0.113 0.000 0.984 67 V HN 0.299 nan 8.190 nan 0.000 0.451 68 K N 4.544 124.935 120.400 -0.014 0.000 2.334 68 K HA 0.282 4.602 4.320 -0.000 0.000 0.195 68 K C 0.741 177.325 176.600 -0.027 0.000 1.045 68 K CA 0.230 56.511 56.287 -0.011 0.000 1.004 68 K CB 0.506 33.009 32.500 0.005 0.000 0.837 68 K HN 0.637 nan 8.250 nan 0.000 0.510 69 R N -0.524 119.951 120.500 -0.041 0.000 2.739 69 R HA 0.208 4.548 4.340 -0.000 0.000 0.266 69 R C -2.388 173.871 176.300 -0.069 0.000 1.044 69 R CA -0.698 55.373 56.100 -0.047 0.000 0.885 69 R CB 1.580 31.862 30.300 -0.031 0.000 1.260 69 R HN 0.169 nan 8.270 nan 0.000 0.477 70 C N 3.364 122.617 119.300 -0.078 0.000 2.891 70 C HA 0.783 5.243 4.460 -0.000 0.000 0.342 70 C C -1.664 173.276 174.990 -0.083 0.000 1.126 70 C CA -0.466 58.490 59.018 -0.104 0.000 1.322 70 C CB 1.492 29.135 27.740 -0.162 0.000 1.763 70 C HN 0.987 nan 8.230 nan 0.000 0.491 71 R N 5.232 125.688 120.500 -0.074 0.000 2.668 71 R HA 0.632 4.972 4.340 -0.000 0.000 0.272 71 R C -1.787 174.494 176.300 -0.032 0.000 1.019 71 R CA -0.935 55.137 56.100 -0.046 0.000 0.894 71 R CB 0.921 31.206 30.300 -0.026 0.000 1.228 71 R HN 0.667 nan 8.270 nan 0.000 0.460 72 L N 3.870 125.090 121.223 -0.004 0.000 2.410 72 L HA 0.209 4.549 4.340 -0.000 0.000 0.273 72 L C 1.432 178.322 176.870 0.034 0.000 1.144 72 L CA -0.143 54.719 54.840 0.036 0.000 0.863 72 L CB 0.824 42.919 42.059 0.059 0.000 1.140 72 L HN 0.763 nan 8.230 nan 0.000 0.463 73 I N -0.857 119.741 120.570 0.046 0.000 3.941 73 I HA 0.234 4.403 4.170 -0.000 0.000 0.321 73 I C 0.660 176.805 176.117 0.046 0.000 1.284 73 I CA 0.100 61.424 61.300 0.040 0.000 1.226 73 I CB 0.778 38.801 38.000 0.039 0.000 1.045 73 I HN 0.460 nan 8.210 nan 0.000 0.420 74 S N 0.347 116.084 115.700 0.060 0.000 2.535 74 S HA 0.686 5.155 4.470 -0.000 0.000 0.272 74 S C -0.246 174.389 174.600 0.060 0.000 1.149 74 S CA 0.234 58.466 58.200 0.054 0.000 0.888 74 S CB 1.144 64.378 63.200 0.055 0.000 1.110 74 S HN 1.092 nan 8.310 nan 0.000 0.463 75 G N 3.281 112.106 108.800 0.042 0.000 2.760 75 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.246 75 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.246 75 G C -0.534 174.389 174.900 0.039 0.000 1.359 75 G CA 0.255 45.376 45.100 0.035 0.000 0.861 75 G HN 0.683 nan 8.290 nan 0.000 0.541 76 D N 0.217 120.636 120.400 0.031 0.000 2.520 76 D HA 0.396 5.036 4.640 -0.000 0.000 0.223 76 D C 1.588 177.910 176.300 0.037 0.000 1.186 76 D CA 1.403 55.422 54.000 0.031 0.000 0.821 76 D CB 0.851 41.661 40.800 0.017 0.000 1.072 76 D HN 1.825 nan 8.370 nan 0.000 0.518 77 G N 0.877 109.702 108.800 0.042 0.000 2.425 77 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.177 77 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.177 77 G C -0.036 174.853 174.900 -0.018 0.000 0.999 77 G CA -0.460 44.671 45.100 0.051 0.000 0.723 77 G HN 0.073 nan 8.290 nan 0.000 0.491 78 D N 0.177 120.552 120.400 -0.042 0.000 2.478 78 D HA 0.516 5.155 4.640 -0.000 0.000 0.263 78 D C 1.055 177.278 176.300 -0.129 0.000 1.153 78 D CA -0.428 53.527 54.000 -0.076 0.000 1.038 78 D CB 1.305 42.078 40.800 -0.044 0.000 1.120 78 D HN 0.057 nan 8.370 nan 0.000 0.564 79 V N 0.372 120.213 119.914 -0.123 0.000 2.752 79 V HA 0.247 4.367 4.120 -0.000 0.000 0.306 79 V C 1.629 177.672 176.094 -0.085 0.000 1.099 79 V CA 1.780 64.006 62.300 -0.123 0.000 1.240 79 V CB 0.281 32.061 31.823 -0.071 0.000 0.887 79 V HN 0.961 nan 8.190 nan 0.000 0.499 80 G N 3.487 112.234 108.800 -0.088 0.000 2.234 80 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.235 80 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.235 80 G C 0.408 175.289 174.900 -0.032 0.000 0.997 80 G CA 0.116 45.195 45.100 -0.035 0.000 0.623 80 G HN 0.802 nan 8.290 nan 0.000 0.514 81 S N -0.245 115.404 115.700 -0.085 0.000 2.568 81 S HA 0.478 4.948 4.470 -0.000 0.000 0.282 81 S C 0.333 174.991 174.600 0.097 0.000 1.338 81 S CA 0.280 58.478 58.200 -0.003 0.000 1.045 81 S CB 1.934 65.138 63.200 0.008 0.000 0.873 81 S HN 0.877 nan 8.310 nan 0.000 0.516 82 V N 3.951 123.976 119.914 0.185 0.000 2.487 82 V HA 0.512 4.632 4.120 -0.000 0.000 0.298 82 V C 0.072 176.303 176.094 0.228 0.000 1.028 82 V CA -0.906 61.542 62.300 0.246 0.000 0.860 82 V CB 1.579 33.492 31.823 0.149 0.000 0.991 82 V HN 0.911 nan 8.190 nan 0.000 0.427 83 R N 2.583 123.212 120.500 0.215 0.000 2.664 83 R HA 0.756 5.096 4.340 -0.000 0.000 0.286 83 R C -0.755 175.532 176.300 -0.022 0.000 0.967 83 R CA -0.788 55.313 56.100 0.002 0.000 0.933 83 R CB 2.370 32.494 30.300 -0.293 0.000 1.146 83 R HN 0.662 nan 8.270 nan 0.000 0.468 84 E N 2.236 122.413 120.200 -0.038 0.000 2.113 84 E HA 0.261 4.611 4.350 -0.000 0.000 0.273 84 E C -1.204 175.356 176.600 -0.067 0.000 0.924 84 E CA -0.847 55.537 56.400 -0.027 0.000 0.764 84 E CB 1.820 31.518 29.700 -0.004 0.000 1.104 84 E HN 0.405 nan 8.360 nan 0.000 0.406 85 V N 3.849 123.719 119.914 -0.073 0.000 2.398 85 V HA 0.280 4.400 4.120 -0.000 0.000 0.286 85 V C 0.038 176.102 176.094 -0.049 0.000 1.026 85 V CA -0.704 61.538 62.300 -0.096 0.000 0.868 85 V CB 1.802 33.538 31.823 -0.145 0.000 0.982 85 V HN 0.687 nan 8.190 nan 0.000 0.443 86 T N 4.766 119.295 114.554 -0.042 0.000 2.733 86 T HA 0.513 4.863 4.350 -0.000 0.000 0.294 86 T C -0.204 174.489 174.700 -0.011 0.000 0.956 86 T CA -0.201 61.889 62.100 -0.017 0.000 0.987 86 T CB 1.194 70.055 68.868 -0.012 0.000 0.920 86 T HN 0.363 nan 8.240 nan 0.000 0.470 87 V N 5.628 125.545 119.914 0.004 0.000 2.513 87 V HA 0.570 4.690 4.120 -0.000 0.000 0.299 87 V C 0.229 176.344 176.094 0.035 0.000 1.035 87 V CA -1.015 61.298 62.300 0.022 0.000 0.889 87 V CB 1.525 33.349 31.823 0.002 0.000 0.988 87 V HN 0.816 nan 8.190 nan 0.000 0.440 88 I N 2.523 123.136 120.570 0.072 0.000 2.607 88 I HA 0.972 5.141 4.170 -0.000 0.000 0.305 88 I C 0.132 176.262 176.117 0.022 0.000 0.995 88 I CA -0.088 61.248 61.300 0.060 0.000 1.148 88 I CB 2.069 40.123 38.000 0.089 0.000 1.323 88 I HN 0.720 nan 8.210 nan 0.000 0.461 89 S N 2.192 117.878 115.700 -0.024 0.000 3.003 89 S HA 0.497 4.967 4.470 -0.000 0.000 0.313 89 S C 0.840 175.405 174.600 -0.057 0.000 1.230 89 S CA -0.164 57.975 58.200 -0.101 0.000 0.977 89 S CB 0.593 63.713 63.200 -0.134 0.000 1.340 89 S HN 0.893 nan 8.310 nan 0.000 0.608 90 G N 0.104 108.858 108.800 -0.077 0.000 2.471 90 G HA2 0.180 4.140 3.960 -0.000 0.000 0.219 90 G HA3 0.180 4.140 3.960 -0.000 0.000 0.219 90 G C 0.447 175.323 174.900 -0.039 0.000 1.125 90 G CA 0.474 45.543 45.100 -0.051 0.000 0.775 90 G HN 0.513 nan 8.290 nan 0.000 0.548 91 L N 0.425 121.622 121.223 -0.043 0.000 2.416 91 L HA 0.357 4.696 4.340 -0.000 0.000 0.262 91 L C -1.923 174.937 176.870 -0.017 0.000 1.093 91 L CA -2.164 52.658 54.840 -0.030 0.000 0.801 91 L CB 1.081 43.121 42.059 -0.032 0.000 1.191 91 L HN -0.116 nan 8.230 nan 0.000 0.459 92 P HA 0.043 nan 4.420 nan 0.000 0.268 92 P C -0.809 176.491 177.300 0.001 0.000 1.208 92 P CA -0.330 62.768 63.100 -0.004 0.000 0.777 92 P CB 0.418 32.116 31.700 -0.004 0.000 0.875 93 A N 2.223 125.047 122.820 0.006 0.000 2.565 93 A HA 0.392 4.712 4.320 -0.000 0.000 0.237 93 A C 0.590 178.182 177.584 0.013 0.000 1.053 93 A CA 0.683 52.727 52.037 0.011 0.000 0.755 93 A CB -0.689 18.318 19.000 0.012 0.000 0.980 93 A HN 0.596 nan 8.150 nan 0.000 0.506 94 S N 0.653 116.365 115.700 0.021 0.000 2.627 94 S HA 0.828 5.298 4.470 -0.000 0.000 0.283 94 S C -0.375 174.251 174.600 0.043 0.000 1.127 94 S CA -0.038 58.182 58.200 0.033 0.000 0.863 94 S CB 1.585 64.814 63.200 0.050 0.000 1.121 94 S HN 1.528 nan 8.310 nan 0.000 0.479 95 T N -1.030 113.558 114.554 0.058 0.000 2.824 95 T HA 0.708 5.058 4.350 -0.000 0.000 0.280 95 T C -0.312 174.458 174.700 0.116 0.000 0.995 95 T CA -0.621 61.514 62.100 0.058 0.000 1.009 95 T CB 1.314 70.205 68.868 0.040 0.000 0.955 95 T HN 0.794 nan 8.240 nan 0.000 0.452 96 S N 1.913 117.661 115.700 0.079 0.000 2.478 96 S HA 0.563 5.033 4.470 -0.000 0.000 0.312 96 S C -0.455 174.186 174.600 0.068 0.000 1.094 96 S CA -0.599 57.656 58.200 0.091 0.000 1.081 96 S CB 0.822 64.000 63.200 -0.037 0.000 1.007 96 S HN 0.819 nan 8.310 nan 0.000 0.475 97 T N 5.083 119.709 114.554 0.120 0.000 2.749 97 T HA 0.454 4.804 4.350 -0.000 0.000 0.287 97 T C -0.746 174.044 174.700 0.151 0.000 0.970 97 T CA -0.537 61.629 62.100 0.109 0.000 0.980 97 T CB 0.828 69.764 68.868 0.113 0.000 0.924 97 T HN 0.690 nan 8.240 nan 0.000 0.456 98 E N 1.987 122.282 120.200 0.158 0.000 2.272 98 E HA 0.489 4.839 4.350 -0.000 0.000 0.269 98 E C -0.554 176.286 176.600 0.400 0.000 0.877 98 E CA -0.913 55.655 56.400 0.279 0.000 0.755 98 E CB 2.634 32.449 29.700 0.191 0.000 1.192 98 E HN 0.345 nan 8.360 nan 0.000 0.422 99 R N 2.549 123.307 120.500 0.430 0.000 2.562 99 R HA 0.346 4.685 4.340 -0.000 0.000 0.298 99 R C -1.195 175.242 176.300 0.229 0.000 0.961 99 R CA -0.935 55.349 56.100 0.307 0.000 0.881 99 R CB 0.929 31.343 30.300 0.189 0.000 1.159 99 R HN 0.367 nan 8.270 nan 0.000 0.450 100 L N 4.440 125.530 121.223 -0.222 0.000 2.385 100 L HA 0.181 4.521 4.340 -0.000 0.000 0.281 100 L C 0.437 177.245 176.870 -0.104 0.000 1.106 100 L CA 0.685 55.251 54.840 -0.456 0.000 0.856 100 L CB 0.981 42.351 42.059 -1.148 0.000 1.186 100 L HN 0.769 nan 8.230 nan 0.000 0.453 101 E N 4.724 124.966 120.200 0.070 0.000 2.251 101 E HA 0.121 4.471 4.350 -0.000 0.000 0.194 101 E C -0.586 176.144 176.600 0.216 0.000 0.964 101 E CA 0.544 57.025 56.400 0.135 0.000 0.868 101 E CB 0.548 30.349 29.700 0.169 0.000 0.828 101 E HN 0.510 nan 8.360 nan 0.000 0.481 102 F N -0.179 119.787 119.950 0.026 0.000 2.669 102 F HA 0.332 4.859 4.527 -0.000 0.000 0.315 102 F C -1.936 173.903 175.800 0.065 0.000 1.109 102 F CA -0.815 57.208 58.000 0.038 0.000 1.028 102 F CB 1.196 40.223 39.000 0.045 0.000 1.287 102 F HN -0.365 nan 8.300 nan 0.000 0.452 103 V N 4.527 123.939 119.914 -0.836 0.000 2.733 103 V HA 0.429 4.549 4.120 -0.000 0.000 0.306 103 V C -1.669 173.932 176.094 -0.822 0.000 1.084 103 V CA -0.650 61.327 62.300 -0.539 0.000 0.905 103 V CB 1.962 33.691 31.823 -0.157 0.000 1.010 103 V HN 0.693 nan 8.190 nan 0.000 0.424 104 D N 2.654 122.757 120.400 -0.496 0.000 2.469 104 D HA 0.301 4.941 4.640 -0.000 0.000 0.251 104 D C 0.289 176.445 176.300 -0.241 0.000 1.173 104 D CA -0.269 53.553 54.000 -0.297 0.000 0.882 104 D CB 1.843 42.605 40.800 -0.064 0.000 1.129 104 D HN 0.536 nan 8.370 nan 0.000 0.549 105 D N 2.122 122.432 120.400 -0.151 0.000 2.183 105 D HA -0.119 4.521 4.640 -0.000 0.000 0.203 105 D C 0.808 176.883 176.300 -0.374 0.000 0.969 105 D CA 0.764 54.667 54.000 -0.161 0.000 0.842 105 D CB 0.594 41.413 40.800 0.033 0.000 0.957 105 D HN 0.497 nan 8.370 nan 0.000 0.484 106 D N 0.116 120.320 120.400 -0.326 0.000 2.123 106 D HA -0.080 4.559 4.640 -0.000 0.000 0.200 106 D C 1.585 177.562 176.300 -0.538 0.000 0.976 106 D CA 0.946 54.694 54.000 -0.421 0.000 0.831 106 D CB -0.353 40.178 40.800 -0.449 0.000 0.974 106 D HN 0.421 nan 8.370 nan 0.000 0.469 107 H N -0.122 118.774 119.070 -0.291 0.000 2.548 107 H HA 0.304 4.860 4.556 -0.000 0.000 0.265 107 H C -0.124 174.908 175.328 -0.494 0.000 0.969 107 H CA -0.048 55.821 56.048 -0.298 0.000 1.155 107 H CB 0.251 29.905 29.762 -0.179 0.000 1.394 107 H HN -0.111 nan 8.280 nan 0.000 0.570 108 R N 0.201 120.257 120.500 -0.739 0.000 3.152 108 R HA -0.115 4.225 4.340 -0.000 0.000 0.252 108 R C -1.429 174.395 176.300 -0.794 0.000 0.930 108 R CA 0.121 55.359 56.100 -1.437 0.000 0.642 108 R CB -2.071 27.568 30.300 -1.101 0.000 1.205 108 R HN 0.064 nan 8.270 nan 0.000 0.452 109 V N 1.970 121.587 119.914 -0.494 0.000 2.656 109 V HA 0.666 4.786 4.120 -0.000 0.000 0.307 109 V C -0.023 176.211 176.094 0.234 0.000 1.051 109 V CA -0.823 61.412 62.300 -0.107 0.000 0.893 109 V CB 2.274 33.872 31.823 -0.376 0.000 0.999 109 V HN 0.345 nan 8.190 nan 0.000 0.426 110 L N 3.378 124.819 121.223 0.362 0.000 2.431 110 L HA 0.858 5.198 4.340 -0.000 0.000 0.266 110 L C -0.596 176.499 176.870 0.375 0.000 0.978 110 L CA 0.029 55.096 54.840 0.377 0.000 0.822 110 L CB 2.302 44.583 42.059 0.370 0.000 1.310 110 L HN 0.725 nan 8.230 nan 0.000 0.409 111 S N 3.856 119.783 115.700 0.379 0.000 2.538 111 S HA 0.802 5.272 4.470 -0.000 0.000 0.288 111 S C -1.034 173.793 174.600 0.378 0.000 1.108 111 S CA -0.500 57.899 58.200 0.332 0.000 0.971 111 S CB 1.125 64.488 63.200 0.272 0.000 1.041 111 S HN 0.544 nan 8.310 nan 0.000 0.483 112 F N 2.668 122.767 119.950 0.249 0.000 2.629 112 F HA 0.878 5.405 4.527 -0.000 0.000 0.316 112 F C -0.779 175.163 175.800 0.237 0.000 1.081 112 F CA -1.166 56.986 58.000 0.253 0.000 0.954 112 F CB 1.285 40.522 39.000 0.396 0.000 1.337 112 F HN 0.751 nan 8.300 nan 0.000 0.474 113 R N 1.253 121.963 120.500 0.351 0.000 2.725 113 R HA 0.765 5.105 4.340 -0.000 0.000 0.277 113 R C -2.141 174.380 176.300 0.368 0.000 0.987 113 R CA -1.056 55.169 56.100 0.207 0.000 0.901 113 R CB 1.781 32.166 30.300 0.141 0.000 1.207 113 R HN 0.614 nan 8.270 nan 0.000 0.463 114 V N 2.989 123.089 119.914 0.310 0.000 2.614 114 V HA 0.060 4.179 4.120 -0.000 0.000 0.291 114 V C 1.256 177.479 176.094 0.216 0.000 1.049 114 V CA 0.059 62.523 62.300 0.274 0.000 1.038 114 V CB 1.333 33.279 31.823 0.206 0.000 0.980 114 V HN 0.791 nan 8.190 nan 0.000 0.481 115 V N 1.501 121.537 119.914 0.204 0.000 3.484 115 V HA 0.714 4.834 4.120 -0.000 0.000 0.252 115 V C 0.673 176.862 176.094 0.158 0.000 1.282 115 V CA 0.873 63.272 62.300 0.165 0.000 1.104 115 V CB 0.213 32.123 31.823 0.146 0.000 0.868 115 V HN 0.925 nan 8.190 nan 0.000 0.457 120 R N 0.444 121.036 120.500 0.154 0.000 2.119 120 R HA 0.208 4.548 4.340 -0.000 0.000 0.222 120 R C -0.204 176.168 176.300 0.121 0.000 1.088 120 R CA 0.640 56.793 56.100 0.088 0.000 0.984 120 R CB 0.181 30.498 30.300 0.029 0.000 0.884 120 R HN 0.601 nan 8.270 nan 0.000 0.447 121 L N 3.076 124.391 121.223 0.153 0.000 2.259 121 L HA 0.260 4.600 4.340 -0.000 0.000 0.288 121 L C -0.434 176.544 176.870 0.181 0.000 1.051 121 L CA -0.501 54.422 54.840 0.138 0.000 0.824 121 L CB 1.271 43.396 42.059 0.111 0.000 1.206 121 L HN -0.080 nan 8.230 nan 0.000 0.429 122 K N 2.787 123.292 120.400 0.175 0.000 2.098 122 K HA 0.313 4.633 4.320 -0.000 0.000 0.261 122 K C 0.312 177.008 176.600 0.160 0.000 0.987 122 K CA -0.696 55.707 56.287 0.193 0.000 0.916 122 K CB 0.875 33.461 32.500 0.142 0.000 1.039 122 K HN 0.448 nan 8.250 nan 0.000 0.455 123 N N 0.765 119.565 118.700 0.167 0.000 2.735 123 N HA -0.257 4.483 4.740 -0.000 0.000 0.248 123 N C -0.721 174.853 175.510 0.107 0.000 1.083 123 N CA 0.626 53.752 53.050 0.125 0.000 0.703 123 N CB -1.843 36.696 38.487 0.086 0.000 1.005 123 N HN 0.607 nan 8.380 nan 0.000 0.550 124 Y N 1.951 122.255 120.300 0.008 0.000 2.511 124 Y HA 0.167 4.717 4.550 -0.000 0.000 0.332 124 Y C 0.886 176.741 175.900 -0.074 0.000 1.177 124 Y CA 0.374 58.449 58.100 -0.043 0.000 1.422 124 Y CB 0.577 38.998 38.460 -0.065 0.000 1.271 124 Y HN 0.158 nan 8.280 nan 0.000 0.550 125 K N 3.418 123.423 120.400 -0.658 0.000 2.527 125 K HA 0.726 5.046 4.320 -0.000 0.000 0.260 125 K C -1.665 174.521 176.600 -0.690 0.000 0.937 125 K CA -0.825 55.147 56.287 -0.526 0.000 0.826 125 K CB 1.835 34.243 32.500 -0.154 0.000 1.359 125 K HN 0.622 nan 8.250 nan 0.000 0.434 126 S N 0.162 115.549 115.700 -0.522 0.000 2.579 126 S HA 0.663 5.133 4.470 -0.000 0.000 0.272 126 S C -1.234 173.407 174.600 0.069 0.000 1.141 126 S CA -0.692 57.392 58.200 -0.193 0.000 0.843 126 S CB 1.906 65.005 63.200 -0.168 0.000 1.122 126 S HN 0.397 nan 8.310 nan 0.000 0.468 127 V N 1.738 121.812 119.914 0.267 0.000 2.577 127 V HA 0.652 4.772 4.120 -0.000 0.000 0.303 127 V C -0.561 175.759 176.094 0.376 0.000 1.042 127 V CA -0.392 62.056 62.300 0.247 0.000 0.872 127 V CB 1.892 33.761 31.823 0.077 0.000 0.998 127 V HN 1.061 nan 8.190 nan 0.000 0.423 128 T N 3.350 118.118 114.554 0.357 0.000 2.807 128 T HA 0.615 4.965 4.350 -0.000 0.000 0.279 128 T C -0.165 174.729 174.700 0.325 0.000 0.993 128 T CA -0.526 61.811 62.100 0.394 0.000 0.970 128 T CB 1.558 70.644 68.868 0.363 0.000 0.950 128 T HN 0.847 nan 8.240 nan 0.000 0.441 129 S N 1.475 117.382 115.700 0.345 0.000 2.536 129 S HA 0.794 5.263 4.470 -0.000 0.000 0.298 129 S C -0.792 173.904 174.600 0.161 0.000 1.083 129 S CA -0.778 57.540 58.200 0.197 0.000 0.995 129 S CB 1.482 64.814 63.200 0.220 0.000 1.058 129 S HN 0.420 nan 8.310 nan 0.000 0.488 130 V N 3.254 123.211 119.914 0.071 0.000 2.378 130 V HA 0.511 4.630 4.120 -0.000 0.000 0.288 130 V C -0.851 175.237 176.094 -0.010 0.000 1.016 130 V CA -0.719 61.623 62.300 0.070 0.000 0.840 130 V CB 1.122 33.022 31.823 0.127 0.000 0.994 130 V HN 0.942 nan 8.190 nan 0.000 0.431 131 N N 3.811 122.530 118.700 0.031 0.000 2.399 131 N HA 0.362 5.102 4.740 -0.000 0.000 0.284 131 N C -0.722 174.743 175.510 -0.076 0.000 1.025 131 N CA -0.515 52.512 53.050 -0.038 0.000 0.885 131 N CB 2.972 41.488 38.487 0.048 0.000 1.339 131 N HN 0.735 nan 8.380 nan 0.000 0.487 132 E N 1.857 121.915 120.200 -0.238 0.000 2.277 132 E HA 0.480 4.830 4.350 -0.000 0.000 0.274 132 E C -1.171 175.112 176.600 -0.529 0.000 1.022 132 E CA -0.288 55.966 56.400 -0.244 0.000 0.853 132 E CB 0.922 30.521 29.700 -0.168 0.000 1.086 132 E HN 0.306 nan 8.360 nan 0.000 0.397 133 F N 2.121 121.803 119.950 -0.446 0.000 2.613 133 F HA 0.406 4.933 4.527 0.000 0.000 0.314 133 F C -0.855 174.732 175.800 -0.355 0.000 1.075 133 F CA -1.055 56.651 58.000 -0.490 0.000 0.945 133 F CB 1.418 39.858 39.000 -0.933 0.000 1.310 133 F HN 0.307 nan 8.300 nan 0.000 0.467 134 L N 2.775 124.032 121.223 0.057 0.000 2.322 134 L HA 0.510 4.850 4.340 -0.000 0.000 0.281 134 L C -0.739 176.267 176.870 0.227 0.000 1.014 134 L CA -0.445 54.463 54.840 0.114 0.000 0.815 134 L CB 1.180 43.278 42.059 0.065 0.000 1.247 134 L HN 0.537 nan 8.230 nan 0.000 0.421 135 N N 3.553 122.416 118.700 0.273 0.000 2.414 135 N HA 0.191 4.931 4.740 -0.000 0.000 0.256 135 N C 0.189 175.780 175.510 0.136 0.000 1.029 135 N CA 0.076 53.266 53.050 0.233 0.000 0.948 135 N CB 1.301 39.927 38.487 0.232 0.000 1.102 135 N HN 0.769 nan 8.380 nan 0.000 0.496 136 Q N 1.506 121.370 119.800 0.107 0.000 2.389 136 Q HA 0.023 4.363 4.340 -0.000 0.000 0.204 136 Q C -0.142 175.892 176.000 0.056 0.000 0.944 136 Q CA 0.676 56.523 55.803 0.073 0.000 0.908 136 Q CB 0.492 29.268 28.738 0.063 0.000 1.002 136 Q HN 0.559 nan 8.270 nan 0.000 0.493 137 D N -0.730 119.703 120.400 0.055 0.000 2.340 137 D HA -0.029 4.611 4.640 -0.000 0.000 0.220 137 D C 1.335 177.656 176.300 0.036 0.000 1.039 137 D CA 0.586 54.609 54.000 0.038 0.000 0.866 137 D CB 0.470 41.287 40.800 0.029 0.000 0.913 137 D HN 0.202 nan 8.370 nan 0.000 0.523 138 S N -2.383 113.346 115.700 0.049 0.000 2.818 138 S HA 0.321 4.791 4.470 -0.000 0.000 0.251 138 S C 1.807 176.438 174.600 0.052 0.000 1.083 138 S CA 0.490 58.718 58.200 0.047 0.000 0.871 138 S CB 0.838 64.071 63.200 0.055 0.000 0.831 138 S HN 0.145 nan 8.310 nan 0.000 0.470 139 G N 1.851 110.689 108.800 0.064 0.000 2.179 139 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.260 139 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.260 139 G C -0.116 174.829 174.900 0.075 0.000 0.977 139 G CA 0.448 45.584 45.100 0.060 0.000 0.641 139 G HN 0.632 nan 8.290 nan 0.000 0.533 140 K N 0.340 120.802 120.400 0.102 0.000 2.144 140 K HA 0.597 4.917 4.320 -0.000 0.000 0.270 140 K C 0.781 177.494 176.600 0.188 0.000 1.005 140 K CA -0.185 56.180 56.287 0.130 0.000 0.932 140 K CB 2.248 34.825 32.500 0.129 0.000 1.021 140 K HN 0.525 nan 8.250 nan 0.000 0.462 141 V N 0.063 120.081 119.914 0.174 0.000 2.837 141 V HA 0.664 4.784 4.120 -0.000 0.000 0.310 141 V C -0.723 175.545 176.094 0.291 0.000 1.059 141 V CA -0.527 61.875 62.300 0.170 0.000 1.004 141 V CB 0.513 32.381 31.823 0.076 0.000 1.045 141 V HN 0.889 nan 8.190 nan 0.000 0.465 142 Y N -0.567 119.801 120.300 0.113 0.000 2.725 142 Y HA 0.856 5.406 4.550 0.000 0.000 0.333 142 Y C -0.641 175.321 175.900 0.103 0.000 1.242 142 Y CA -0.915 57.221 58.100 0.060 0.000 1.059 142 Y CB 1.262 39.695 38.460 -0.045 0.000 1.306 142 Y HN 0.634 nan 8.280 nan 0.000 0.454 143 T N 1.637 116.281 114.554 0.150 0.000 2.876 143 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 143 T C -1.454 173.358 174.700 0.187 0.000 1.014 143 T CA -0.708 61.458 62.100 0.111 0.000 0.986 143 T CB 1.817 70.736 68.868 0.085 0.000 1.021 143 T HN 0.590 nan 8.240 nan 0.000 0.458 144 V N 3.296 123.344 119.914 0.223 0.000 2.384 144 V HA 0.442 4.562 4.120 -0.000 0.000 0.287 144 V C -0.171 176.012 176.094 0.149 0.000 1.020 144 V CA -0.713 61.692 62.300 0.175 0.000 0.850 144 V CB 1.608 33.541 31.823 0.183 0.000 0.987 144 V HN 0.708 nan 8.190 nan 0.000 0.436 145 V N 6.728 126.706 119.914 0.106 0.000 2.481 145 V HA 0.497 4.617 4.120 -0.000 0.000 0.286 145 V C -0.097 176.049 176.094 0.086 0.000 1.042 145 V CA -0.470 61.893 62.300 0.105 0.000 0.928 145 V CB 1.620 33.498 31.823 0.091 0.000 0.986 145 V HN 0.616 nan 8.190 nan 0.000 0.462 146 L N 4.305 125.578 121.223 0.082 0.000 2.346 146 L HA 0.677 5.017 4.340 -0.000 0.000 0.276 146 L C -0.286 176.610 176.870 0.042 0.000 1.006 146 L CA -0.358 54.461 54.840 -0.036 0.000 0.817 146 L CB 1.979 43.885 42.059 -0.255 0.000 1.272 146 L HN 0.697 nan 8.230 nan 0.000 0.421 147 E N 2.320 122.555 120.200 0.059 0.000 2.244 147 E HA 0.435 4.784 4.350 -0.000 0.000 0.260 147 E C -1.224 175.492 176.600 0.193 0.000 0.884 147 E CA -0.462 56.066 56.400 0.214 0.000 0.777 147 E CB 1.727 31.590 29.700 0.271 0.000 1.197 147 E HN 0.633 nan 8.360 nan 0.000 0.416 148 S N 3.139 119.027 115.700 0.313 0.000 2.578 148 S HA 0.715 5.185 4.470 -0.000 0.000 0.301 148 S C -0.771 173.959 174.600 0.217 0.000 1.091 148 S CA -0.696 57.660 58.200 0.261 0.000 1.032 148 S CB 0.839 64.315 63.200 0.459 0.000 1.064 148 S HN 0.540 nan 8.310 nan 0.000 0.508 149 Y N -1.581 118.614 120.300 -0.175 0.000 2.615 149 Y HA 0.849 5.398 4.550 -0.000 0.000 0.341 149 Y C -0.608 174.719 175.900 -0.954 0.000 1.089 149 Y CA -0.947 56.787 58.100 -0.610 0.000 1.049 149 Y CB 1.347 39.524 38.460 -0.473 0.000 1.296 149 Y HN 0.792 nan 8.280 nan 0.000 0.470 150 T N 1.450 115.480 114.554 -0.873 0.000 2.912 150 T HA 0.743 5.092 4.350 -0.000 0.000 0.299 150 T C -2.168 172.386 174.700 -0.244 0.000 1.052 150 T CA -0.519 61.234 62.100 -0.578 0.000 0.996 150 T CB 1.410 69.828 68.868 -0.749 0.000 1.070 150 T HN 1.292 nan 8.240 nan 0.000 0.465 151 V N 3.216 123.121 119.914 -0.016 0.000 3.077 151 V HA 0.461 4.581 4.120 -0.000 0.000 0.299 151 V C -1.530 174.614 176.094 0.083 0.000 1.276 151 V CA -0.867 61.484 62.300 0.084 0.000 0.993 151 V CB 2.411 34.373 31.823 0.231 0.000 1.076 151 V HN 1.042 nan 8.190 nan 0.000 0.434 152 D N 4.165 124.616 120.400 0.085 0.000 2.389 152 D HA 0.360 4.999 4.640 -0.000 0.000 0.247 152 D C 0.173 176.521 176.300 0.080 0.000 1.128 152 D CA 0.490 54.533 54.000 0.071 0.000 0.884 152 D CB 1.001 41.843 40.800 0.071 0.000 1.194 152 D HN 0.498 nan 8.370 nan 0.000 0.441 153 I N 3.997 124.606 120.570 0.064 0.000 2.436 153 I HA 0.117 4.287 4.170 -0.000 0.000 0.289 153 I C -1.875 174.272 176.117 0.049 0.000 1.083 153 I CA -1.608 59.729 61.300 0.061 0.000 1.372 153 I CB 0.368 38.398 38.000 0.050 0.000 1.408 153 I HN 0.062 nan 8.210 nan 0.000 0.516 154 P HA 0.033 nan 4.420 nan 0.000 0.269 154 P C -0.443 176.869 177.300 0.021 0.000 1.209 154 P CA -0.382 62.738 63.100 0.034 0.000 0.776 154 P CB 0.500 32.215 31.700 0.025 0.000 0.876 155 E N 1.242 121.451 120.200 0.016 0.000 2.417 155 E HA 0.291 4.641 4.350 -0.000 0.000 0.261 155 E C 1.304 177.906 176.600 0.003 0.000 1.000 155 E CA 1.568 57.974 56.400 0.010 0.000 0.919 155 E CB -0.679 29.026 29.700 0.007 0.000 0.955 155 E HN 0.685 nan 8.360 nan 0.000 0.455 156 G N 3.767 112.568 108.800 0.002 0.000 2.279 156 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.223 156 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.223 156 G C 0.188 175.086 174.900 -0.004 0.000 1.015 156 G CA -0.014 45.084 45.100 -0.004 0.000 0.621 156 G HN 0.570 nan 8.290 nan 0.000 0.506 157 N N 1.323 120.023 118.700 0.000 0.000 2.445 157 N HA 0.585 5.325 4.740 -0.000 0.000 0.264 157 N C 0.614 176.133 175.510 0.014 0.000 1.227 157 N CA 0.668 53.721 53.050 0.004 0.000 0.963 157 N CB 1.089 39.583 38.487 0.011 0.000 1.188 157 N HN 0.608 nan 8.380 nan 0.000 0.491 158 T N -3.357 111.208 114.554 0.019 0.000 2.944 158 T HA 0.267 4.617 4.350 -0.000 0.000 0.284 158 T C 0.965 175.688 174.700 0.039 0.000 1.010 158 T CA -0.690 61.425 62.100 0.025 0.000 1.025 158 T CB 1.527 70.408 68.868 0.022 0.000 1.079 158 T HN 0.554 nan 8.240 nan 0.000 0.516 159 E N 0.378 120.601 120.200 0.039 0.000 2.051 159 E HA -0.203 4.147 4.350 -0.000 0.000 0.192 159 E C 1.649 178.285 176.600 0.061 0.000 0.991 159 E CA 1.455 57.885 56.400 0.049 0.000 0.799 159 E CB -0.057 29.666 29.700 0.037 0.000 0.748 159 E HN 0.798 nan 8.360 nan 0.000 0.449 160 E N 0.679 120.909 120.200 0.050 0.000 2.110 160 E HA -0.166 4.183 4.350 -0.000 0.000 0.193 160 E C 1.681 178.323 176.600 0.071 0.000 0.988 160 E CA 1.455 57.888 56.400 0.054 0.000 0.804 160 E CB -0.020 29.704 29.700 0.040 0.000 0.745 160 E HN 0.287 nan 8.360 nan 0.000 0.458 161 D N -0.764 119.675 120.400 0.065 0.000 2.162 161 D HA -0.029 4.610 4.640 -0.000 0.000 0.203 161 D C 1.749 178.118 176.300 0.116 0.000 0.967 161 D CA 1.061 55.105 54.000 0.073 0.000 0.840 161 D CB -0.283 40.540 40.800 0.039 0.000 0.972 161 D HN 0.098 nan 8.370 nan 0.000 0.482 162 T N 0.685 115.307 114.554 0.114 0.000 2.708 162 T HA -0.166 4.183 4.350 -0.000 0.000 0.266 162 T C 1.855 176.682 174.700 0.212 0.000 1.037 162 T CA 1.259 63.458 62.100 0.165 0.000 1.146 162 T CB -0.022 68.927 68.868 0.134 0.000 0.865 162 T HN 0.133 nan 8.240 nan 0.000 0.435 163 K N 0.579 121.088 120.400 0.181 0.000 2.057 163 K HA -0.024 4.296 4.320 -0.000 0.000 0.207 163 K C 2.420 179.132 176.600 0.187 0.000 1.049 163 K CA 1.231 57.645 56.287 0.211 0.000 0.931 163 K CB -0.244 32.342 32.500 0.144 0.000 0.714 163 K HN 0.272 nan 8.250 nan 0.000 0.440 164 M N -0.017 119.675 119.600 0.153 0.000 2.117 164 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 164 M C 1.894 178.290 176.300 0.160 0.000 1.065 164 M CA 1.550 56.931 55.300 0.136 0.000 1.114 164 M CB -0.184 32.485 32.600 0.115 0.000 1.361 164 M HN 0.225 nan 8.290 nan 0.000 0.408 165 F N 0.306 120.277 119.950 0.034 0.000 2.051 165 F HA -0.176 4.350 4.527 -0.000 0.000 0.296 165 F C 1.888 177.683 175.800 -0.008 0.000 1.122 165 F CA 1.846 59.849 58.000 0.004 0.000 1.201 165 F CB -0.868 38.121 39.000 -0.019 0.000 0.978 165 F HN -0.080 nan 8.300 nan 0.000 0.472 166 V N 0.629 120.421 119.914 -0.203 0.000 2.343 166 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 166 V C 2.139 178.077 176.094 -0.259 0.000 1.051 166 V CA 2.115 64.155 62.300 -0.433 0.000 1.036 166 V CB -0.862 30.682 31.823 -0.465 0.000 0.654 166 V HN 0.247 nan 8.190 nan 0.000 0.451 167 D N 0.206 120.622 120.400 0.025 0.000 2.133 167 D HA -0.164 4.476 4.640 -0.000 0.000 0.195 167 D C 2.291 178.606 176.300 0.026 0.000 0.997 167 D CA 2.018 56.094 54.000 0.126 0.000 0.840 167 D CB -0.405 40.486 40.800 0.152 0.000 0.947 167 D HN 0.424 nan 8.370 nan 0.000 0.452 168 T N 0.019 114.551 114.554 -0.037 0.000 2.737 168 T HA -0.078 4.272 4.350 -0.000 0.000 0.265 168 T C 2.254 176.918 174.700 -0.059 0.000 1.038 168 T CA 0.855 62.938 62.100 -0.028 0.000 1.144 168 T CB -0.363 68.501 68.868 -0.008 0.000 0.866 168 T HN -0.027 nan 8.240 nan 0.000 0.434 169 V N 1.395 121.185 119.914 -0.206 0.000 2.295 169 V HA -0.158 3.962 4.120 -0.000 0.000 0.246 169 V C 2.695 178.764 176.094 -0.042 0.000 1.049 169 V CA 1.389 63.596 62.300 -0.154 0.000 1.024 169 V CB -0.816 30.774 31.823 -0.388 0.000 0.648 169 V HN 0.301 nan 8.190 nan 0.000 0.447 170 V N 0.065 119.943 119.914 -0.059 0.000 2.287 170 V HA -0.285 3.835 4.120 -0.000 0.000 0.248 170 V C 2.492 178.647 176.094 0.102 0.000 1.053 170 V CA 2.377 64.709 62.300 0.053 0.000 1.027 170 V CB -0.714 31.175 31.823 0.111 0.000 0.646 170 V HN 0.530 nan 8.190 nan 0.000 0.447 171 K N 0.461 120.913 120.400 0.086 0.000 2.057 171 K HA -0.115 4.205 4.320 -0.000 0.000 0.207 171 K C 1.921 178.580 176.600 0.099 0.000 1.049 171 K CA 1.631 57.973 56.287 0.091 0.000 0.931 171 K CB -0.629 31.915 32.500 0.074 0.000 0.714 171 K HN 0.406 nan 8.250 nan 0.000 0.440 172 L N 0.731 122.014 121.223 0.100 0.000 2.042 172 L HA -0.238 4.102 4.340 -0.000 0.000 0.210 172 L C 1.946 178.932 176.870 0.193 0.000 1.076 172 L CA 1.374 56.301 54.840 0.144 0.000 0.749 172 L CB -0.636 41.506 42.059 0.139 0.000 0.893 172 L HN 0.281 nan 8.230 nan 0.000 0.432 173 N N 0.080 118.871 118.700 0.152 0.000 2.142 173 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 173 N C 1.941 177.557 175.510 0.177 0.000 1.023 173 N CA 1.141 54.246 53.050 0.092 0.000 0.852 173 N CB -0.330 38.185 38.487 0.046 0.000 0.998 173 N HN 0.291 nan 8.380 nan 0.000 0.424 174 L N 1.046 122.375 121.223 0.176 0.000 2.131 174 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 174 L C 2.275 179.209 176.870 0.108 0.000 1.092 174 L CA 1.108 56.040 54.840 0.153 0.000 0.759 174 L CB -0.376 41.760 42.059 0.128 0.000 0.903 174 L HN 0.229 nan 8.230 nan 0.000 0.435 175 Q N -0.106 119.757 119.800 0.104 0.000 2.079 175 Q HA -0.239 4.101 4.340 -0.000 0.000 0.200 175 Q C 2.232 178.280 176.000 0.079 0.000 0.974 175 Q CA 1.411 57.267 55.803 0.087 0.000 0.840 175 Q CB -0.035 28.758 28.738 0.091 0.000 0.898 175 Q HN 0.364 nan 8.270 nan 0.000 0.430 176 K N 0.688 121.134 120.400 0.075 0.000 2.097 176 K HA -0.173 4.147 4.320 -0.000 0.000 0.205 176 K C 2.050 178.670 176.600 0.033 0.000 1.050 176 K CA 0.701 56.991 56.287 0.005 0.000 0.938 176 K CB -0.077 32.284 32.500 -0.232 0.000 0.718 176 K HN 0.092 nan 8.250 nan 0.000 0.442 177 L N 0.950 122.232 121.223 0.099 0.000 2.043 177 L HA -0.101 4.239 4.340 -0.000 0.000 0.212 177 L C 2.114 178.985 176.870 0.000 0.000 1.075 177 L CA 2.388 57.248 54.840 0.034 0.000 0.752 177 L CB -1.013 41.010 42.059 -0.059 0.000 0.891 177 L HN 0.292 nan 8.230 nan 0.000 0.432 178 G N -1.269 107.547 108.800 0.026 0.000 2.418 178 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 178 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 178 G C 1.529 176.447 174.900 0.031 0.000 1.158 178 G CA 1.037 46.155 45.100 0.031 0.000 0.771 178 G HN 0.342 nan 8.290 nan 0.000 0.545 179 V N 1.547 121.478 119.914 0.029 0.000 2.295 179 V HA -0.137 3.983 4.120 -0.000 0.000 0.246 179 V C 3.334 179.431 176.094 0.005 0.000 1.049 179 V CA 2.072 64.385 62.300 0.022 0.000 1.024 179 V CB -0.884 30.952 31.823 0.022 0.000 0.648 179 V HN 0.479 nan 8.190 nan 0.000 0.447 180 A N -0.028 122.787 122.820 -0.009 0.000 1.902 180 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 180 A C 2.379 179.945 177.584 -0.030 0.000 1.181 180 A CA 2.121 54.139 52.037 -0.032 0.000 0.623 180 A CB -0.773 18.199 19.000 -0.046 0.000 0.818 180 A HN 0.583 nan 8.150 nan 0.000 0.443 181 A N -0.610 122.199 122.820 -0.019 0.000 2.014 181 A HA -0.004 4.315 4.320 -0.000 0.000 0.218 181 A C 2.251 179.844 177.584 0.016 0.000 1.163 181 A CA 2.164 54.197 52.037 -0.008 0.000 0.652 181 A CB -0.938 18.060 19.000 -0.003 0.000 0.808 181 A HN 0.754 nan 8.150 nan 0.000 0.449 182 T N -3.827 110.743 114.554 0.026 0.000 3.044 182 T HA 0.145 4.495 4.350 -0.000 0.000 0.250 182 T C 1.188 175.905 174.700 0.028 0.000 1.081 182 T CA 1.255 63.380 62.100 0.041 0.000 1.040 182 T CB 0.022 68.927 68.868 0.061 0.000 0.962 182 T HN 0.791 nan 8.240 nan 0.000 0.506 183 S N -0.717 114.992 115.700 0.015 0.000 2.648 183 S HA 0.634 5.104 4.470 -0.000 0.000 0.270 183 S C 0.354 174.955 174.600 0.001 0.000 1.034 183 S CA -0.082 58.124 58.200 0.010 0.000 1.376 183 S CB -0.004 63.203 63.200 0.012 0.000 1.227 183 S HN 0.695 nan 8.310 nan 0.000 0.676 184 A N 2.294 125.107 122.820 -0.012 0.000 2.320 184 A HA 0.871 5.191 4.320 -0.000 0.000 0.334 184 A C -2.884 174.685 177.584 -0.026 0.000 1.147 184 A CA -1.782 50.240 52.037 -0.025 0.000 0.820 184 A CB -0.149 18.818 19.000 -0.055 0.000 1.218 184 A HN 0.288 nan 8.150 nan 0.000 0.482 185 P HA 0.180 nan 4.420 nan 0.000 0.268 185 P C -0.216 177.086 177.300 0.004 0.000 1.205 185 P CA 0.273 63.390 63.100 0.029 0.000 0.771 185 P CB 0.291 32.044 31.700 0.090 0.000 0.858 186 M N 1.970 121.593 119.600 0.038 0.000 2.240 186 M HA 0.126 4.606 4.480 -0.000 0.000 0.333 186 M C 0.823 177.229 176.300 0.176 0.000 1.110 186 M CA 0.577 55.898 55.300 0.035 0.000 1.173 186 M CB 0.168 32.791 32.600 0.038 0.000 1.458 186 M HN 0.463 nan 8.290 nan 0.000 0.458 187 H N 0.000 119.060 119.070 -0.017 0.000 2.539 187 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 187 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 187 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496