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 3khe_1_A DATA FIRST_RESID 3 DATA SEQUENCE HALTGALGNM KKFQSSQKLA QAAMLFMGSK LTTLEETKEL TQIFRQLDNN DATA SEQUENCE GDGQLDRKEL IEGYRKLMQX XXXXVSDLDS SQIEAEVDHI LQSVDFDRNG DATA SEQUENCE YIEYSEFVTV CMDKQLLLSR ERLLAAFQQF DSDGSGKITN EELGRLFGVT DATA SEQUENCE EVDDETWHQV LQECDKNNDG EVDFEEFVEM MQKICDVKV 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.338 175.328 0.016 0.000 0.993 3 H CA 0.000 56.055 56.048 0.012 0.000 1.023 3 H CB 0.000 29.770 29.762 0.013 0.000 1.292 4 A N 2.241 124.890 122.820 -0.286 0.000 1.908 4 A HA -0.089 4.321 4.320 0.149 0.000 0.218 4 A C 2.358 179.856 177.584 -0.144 0.000 1.181 4 A CA 1.877 53.757 52.037 -0.261 0.000 0.627 4 A CB -0.794 18.195 19.000 -0.018 0.000 0.818 4 A HN 0.332 nan 8.150 nan 0.000 0.445 5 L N -0.153 121.030 121.223 -0.067 0.000 2.046 5 L HA -0.126 4.304 4.340 0.149 0.000 0.208 5 L C 2.437 179.254 176.870 -0.088 0.000 1.077 5 L CA 2.814 57.626 54.840 -0.047 0.000 0.747 5 L CB -1.036 40.997 42.059 -0.043 0.000 0.896 5 L HN 0.387 nan 8.230 nan 0.000 0.432 6 T N -0.377 114.116 114.554 -0.101 0.000 2.652 6 T HA -0.160 4.279 4.350 0.149 0.000 0.267 6 T C 1.743 176.389 174.700 -0.089 0.000 1.039 6 T CA 1.476 63.527 62.100 -0.082 0.000 1.153 6 T CB -1.179 67.663 68.868 -0.043 0.000 0.863 6 T HN 0.602 nan 8.240 nan 0.000 0.428 7 G N 1.220 109.923 108.800 -0.161 0.000 2.476 7 G HA2 -0.148 3.901 3.960 0.149 0.000 0.218 7 G HA3 -0.148 3.901 3.960 0.149 0.000 0.218 7 G C 1.828 176.679 174.900 -0.082 0.000 1.164 7 G CA 1.130 46.152 45.100 -0.130 0.000 0.768 7 G HN 0.618 nan 8.290 nan 0.000 0.560 8 A N 0.228 123.000 122.820 -0.080 0.000 1.929 8 A HA 0.201 4.611 4.320 0.149 0.000 0.216 8 A C 2.458 180.015 177.584 -0.046 0.000 1.176 8 A CA 1.141 53.127 52.037 -0.085 0.000 0.628 8 A CB -0.306 18.675 19.000 -0.030 0.000 0.816 8 A HN 0.357 nan 8.150 nan 0.000 0.444 9 L N -0.725 120.478 121.223 -0.032 0.000 2.056 9 L HA -0.103 4.326 4.340 0.149 0.000 0.207 9 L C 2.862 179.792 176.870 0.099 0.000 1.078 9 L CA 1.040 55.872 54.840 -0.014 0.000 0.749 9 L CB -1.053 40.844 42.059 -0.269 0.000 0.901 9 L HN 0.488 nan 8.230 nan 0.000 0.433 10 G N 0.493 109.328 108.800 0.058 0.000 2.514 10 G HA2 -0.313 3.736 3.960 0.149 0.000 0.217 10 G HA3 -0.313 3.736 3.960 0.149 0.000 0.217 10 G C 1.368 176.313 174.900 0.075 0.000 1.198 10 G CA 0.996 46.141 45.100 0.074 0.000 0.780 10 G HN 0.340 nan 8.290 nan 0.000 0.565 11 N N 0.300 119.021 118.700 0.034 0.000 2.166 11 N HA -0.050 4.779 4.740 0.149 0.000 0.186 11 N C 2.333 177.893 175.510 0.084 0.000 1.019 11 N CA 1.049 54.124 53.050 0.042 0.000 0.856 11 N CB -0.286 38.188 38.487 -0.022 0.000 0.993 11 N HN 0.349 nan 8.380 nan 0.000 0.426 12 M N 0.906 120.539 119.600 0.055 0.000 2.175 12 M HA -0.094 4.475 4.480 0.149 0.000 0.264 12 M C 1.996 178.420 176.300 0.205 0.000 1.063 12 M CA 1.176 56.532 55.300 0.093 0.000 1.119 12 M CB -0.191 32.456 32.600 0.078 0.000 1.377 12 M HN 0.058 nan 8.290 nan 0.000 0.415 13 K N 0.750 121.274 120.400 0.207 0.000 2.001 13 K HA -0.194 4.215 4.320 0.149 0.000 0.214 13 K C 1.907 178.631 176.600 0.207 0.000 1.050 13 K CA 1.653 58.064 56.287 0.206 0.000 0.934 13 K CB -0.179 32.414 32.500 0.154 0.000 0.718 13 K HN 0.318 nan 8.250 nan 0.000 0.443 14 K N -0.047 120.454 120.400 0.169 0.000 2.147 14 K HA -0.118 4.291 4.320 0.149 0.000 0.205 14 K C 0.849 177.564 176.600 0.192 0.000 1.049 14 K CA 0.411 56.782 56.287 0.140 0.000 0.936 14 K CB -0.220 32.344 32.500 0.107 0.000 0.722 14 K HN 0.034 nan 8.250 nan 0.000 0.446 15 F N 2.637 122.650 119.950 0.105 0.000 2.538 15 F HA -0.035 4.577 4.527 0.142 0.000 0.371 15 F C 0.099 175.983 175.800 0.140 0.000 1.087 15 F CA 0.082 58.141 58.000 0.098 0.000 1.250 15 F CB 0.468 39.510 39.000 0.071 0.000 1.110 15 F HN -0.064 nan 8.300 nan 0.000 0.570 16 Q N 3.876 123.289 119.800 -0.644 0.000 2.387 16 Q HA 0.347 4.776 4.340 0.149 0.000 0.273 16 Q C -0.341 175.313 176.000 -0.578 0.000 1.089 16 Q CA -0.885 54.708 55.803 -0.350 0.000 0.824 16 Q CB 1.967 30.617 28.738 -0.146 0.000 1.367 16 Q HN 0.678 nan 8.270 nan 0.000 0.443 17 S N 1.008 116.578 115.700 -0.217 0.000 2.576 17 S HA 0.338 4.898 4.470 0.149 0.000 0.272 17 S C 0.407 174.953 174.600 -0.090 0.000 1.352 17 S CA -0.184 57.968 58.200 -0.081 0.000 1.021 17 S CB 0.447 63.669 63.200 0.037 0.000 0.887 17 S HN 0.694 nan 8.310 nan 0.000 0.542 18 S N 0.601 116.298 115.700 -0.005 0.000 2.740 18 S HA 0.594 5.153 4.470 0.149 0.000 0.300 18 S C -0.994 173.621 174.600 0.024 0.000 1.147 18 S CA -1.158 57.035 58.200 -0.013 0.000 0.871 18 S CB 0.704 63.891 63.200 -0.021 0.000 1.173 18 S HN 0.611 nan 8.310 nan 0.000 0.510 19 Q N 0.670 120.475 119.800 0.008 0.000 2.524 19 Q HA 0.432 4.862 4.340 0.149 0.000 0.246 19 Q C 0.449 176.479 176.000 0.050 0.000 1.063 19 Q CA -0.056 55.755 55.803 0.014 0.000 0.945 19 Q CB 0.235 28.969 28.738 -0.007 0.000 1.292 19 Q HN 0.685 nan 8.270 nan 0.000 0.518 20 K N -0.131 120.292 120.400 0.038 0.000 2.217 20 K HA -0.013 4.396 4.320 0.149 0.000 0.202 20 K C 1.466 178.193 176.600 0.212 0.000 1.051 20 K CA 0.623 56.947 56.287 0.060 0.000 0.952 20 K CB -0.186 32.185 32.500 -0.214 0.000 0.736 20 K HN 0.641 nan 8.250 nan 0.000 0.453 21 L N 0.228 121.568 121.223 0.194 0.000 2.056 21 L HA 0.004 4.434 4.340 0.149 0.000 0.207 21 L C 1.949 178.984 176.870 0.275 0.000 1.078 21 L CA 1.932 56.932 54.840 0.267 0.000 0.749 21 L CB -0.854 41.386 42.059 0.302 0.000 0.901 21 L HN 0.149 nan 8.230 nan 0.000 0.433 22 A N -1.007 121.910 122.820 0.162 0.000 1.933 22 A HA -0.287 4.123 4.320 0.149 0.000 0.218 22 A C 2.313 179.964 177.584 0.112 0.000 1.175 22 A CA 1.838 53.932 52.037 0.096 0.000 0.628 22 A CB -0.707 18.306 19.000 0.022 0.000 0.814 22 A HN 0.667 nan 8.150 nan 0.000 0.444 23 Q N -0.464 119.406 119.800 0.116 0.000 2.020 23 Q HA -0.139 4.290 4.340 0.149 0.000 0.202 23 Q C 2.202 178.227 176.000 0.042 0.000 0.982 23 Q CA 1.793 57.630 55.803 0.057 0.000 0.838 23 Q CB -0.383 28.438 28.738 0.139 0.000 0.899 23 Q HN 0.574 nan 8.270 nan 0.000 0.423 24 A N 0.732 123.654 122.820 0.170 0.000 1.933 24 A HA -0.132 4.277 4.320 0.149 0.000 0.218 24 A C 2.270 180.049 177.584 0.324 0.000 1.175 24 A CA 1.744 53.828 52.037 0.079 0.000 0.628 24 A CB -0.979 17.929 19.000 -0.154 0.000 0.814 24 A HN 0.589 nan 8.150 nan 0.000 0.444 25 A N -0.678 122.426 122.820 0.473 0.000 1.877 25 A HA -0.114 4.295 4.320 0.149 0.000 0.216 25 A C 2.275 180.050 177.584 0.319 0.000 1.186 25 A CA 1.849 54.227 52.037 0.569 0.000 0.620 25 A CB -0.510 18.795 19.000 0.509 0.000 0.822 25 A HN 0.515 nan 8.150 nan 0.000 0.443 26 M N -1.376 118.316 119.600 0.153 0.000 2.132 26 M HA -0.088 4.482 4.480 0.149 0.000 0.263 26 M C 2.170 178.487 176.300 0.029 0.000 1.065 26 M CA 1.408 56.747 55.300 0.065 0.000 1.122 26 M CB -0.263 32.348 32.600 0.019 0.000 1.365 26 M HN 0.472 nan 8.290 nan 0.000 0.411 27 L N -0.453 120.754 121.223 -0.027 0.000 2.093 27 L HA -0.130 4.299 4.340 0.149 0.000 0.208 27 L C 2.061 178.984 176.870 0.088 0.000 1.085 27 L CA 1.635 56.441 54.840 -0.057 0.000 0.755 27 L CB -0.594 41.364 42.059 -0.169 0.000 0.904 27 L HN 0.193 nan 8.230 nan 0.000 0.435 28 F N -0.408 119.576 119.950 0.057 0.000 2.163 28 F HA -0.163 4.447 4.527 0.138 0.000 0.297 28 F C 2.187 178.015 175.800 0.047 0.000 1.094 28 F CA 1.716 59.768 58.000 0.088 0.000 1.290 28 F CB -0.185 38.940 39.000 0.208 0.000 1.017 28 F HN 0.040 nan 8.300 nan 0.000 0.483 29 M N -0.136 119.535 119.600 0.118 0.000 2.086 29 M HA -0.113 4.456 4.480 0.149 0.000 0.261 29 M C 2.471 178.721 176.300 -0.084 0.000 1.067 29 M CA 1.864 57.155 55.300 -0.015 0.000 1.116 29 M CB -1.273 31.372 32.600 0.076 0.000 1.348 29 M HN 0.308 nan 8.290 nan 0.000 0.407 30 G N -0.448 108.323 108.800 -0.049 0.000 2.422 30 G HA2 -0.176 3.873 3.960 0.149 0.000 0.218 30 G HA3 -0.176 3.873 3.960 0.149 0.000 0.218 30 G C 1.651 176.491 174.900 -0.100 0.000 1.140 30 G CA 1.213 46.269 45.100 -0.073 0.000 0.775 30 G HN 0.565 nan 8.290 nan 0.000 0.545 31 S N -0.668 114.970 115.700 -0.105 0.000 2.475 31 S HA 0.201 4.761 4.470 0.149 0.000 0.224 31 S C 1.906 176.426 174.600 -0.132 0.000 1.042 31 S CA 0.481 58.628 58.200 -0.089 0.000 0.935 31 S CB 0.227 63.406 63.200 -0.035 0.000 0.801 31 S HN 0.142 nan 8.310 nan 0.000 0.509 32 K N 0.674 120.909 120.400 -0.275 0.000 2.399 32 K HA 0.460 4.870 4.320 0.149 0.000 0.196 32 K C 1.355 177.762 176.600 -0.323 0.000 1.117 32 K CA 0.209 56.282 56.287 -0.358 0.000 0.965 32 K CB 0.019 32.106 32.500 -0.687 0.000 0.983 32 K HN 0.347 nan 8.250 nan 0.000 0.531 33 L N 1.912 122.952 121.223 -0.305 0.000 2.693 33 L HA 0.117 4.546 4.340 0.149 0.000 0.235 33 L C 0.460 177.270 176.870 -0.101 0.000 1.127 33 L CA 0.053 54.775 54.840 -0.196 0.000 0.914 33 L CB 0.377 42.326 42.059 -0.184 0.000 1.193 33 L HN 0.050 nan 8.230 nan 0.000 0.502 34 T N -2.119 112.382 114.554 -0.088 0.000 2.907 34 T HA 0.383 4.822 4.350 0.149 0.000 0.284 34 T C 0.355 175.038 174.700 -0.028 0.000 1.004 34 T CA -0.561 61.511 62.100 -0.046 0.000 1.063 34 T CB 1.730 70.573 68.868 -0.042 0.000 0.992 34 T HN 0.122 nan 8.240 nan 0.000 0.483 35 T N 0.555 115.102 114.554 -0.010 0.000 2.913 35 T HA 0.387 4.827 4.350 0.149 0.000 0.287 35 T C 1.439 176.152 174.700 0.022 0.000 1.008 35 T CA -1.036 61.064 62.100 0.001 0.000 1.067 35 T CB 0.527 69.397 68.868 0.002 0.000 0.996 35 T HN 0.546 nan 8.240 nan 0.000 0.513 36 L N 0.392 121.633 121.223 0.029 0.000 2.141 36 L HA -0.016 4.413 4.340 0.149 0.000 0.209 36 L C 2.896 179.794 176.870 0.046 0.000 1.094 36 L CA 1.323 56.194 54.840 0.051 0.000 0.763 36 L CB -0.588 41.491 42.059 0.033 0.000 0.908 36 L HN 0.793 nan 8.230 nan 0.000 0.437 37 E N 1.041 121.258 120.200 0.028 0.000 2.038 37 E HA -0.261 4.178 4.350 0.149 0.000 0.195 37 E C 1.960 178.579 176.600 0.032 0.000 1.000 37 E CA 1.654 58.070 56.400 0.026 0.000 0.803 37 E CB -0.050 29.660 29.700 0.017 0.000 0.750 37 E HN 0.398 nan 8.360 nan 0.000 0.448 38 E N -0.957 119.259 120.200 0.027 0.000 2.209 38 E HA -0.144 4.295 4.350 0.149 0.000 0.196 38 E C 1.328 177.949 176.600 0.035 0.000 0.993 38 E CA 1.558 57.972 56.400 0.025 0.000 0.819 38 E CB -0.119 29.589 29.700 0.014 0.000 0.745 38 E HN 0.469 nan 8.360 nan 0.000 0.477 39 T N -1.504 113.082 114.554 0.052 0.000 3.134 39 T HA 0.113 4.553 4.350 0.149 0.000 0.260 39 T C 1.398 176.168 174.700 0.117 0.000 1.027 39 T CA -0.359 61.787 62.100 0.076 0.000 0.913 39 T CB 0.176 69.097 68.868 0.088 0.000 1.046 39 T HN 0.111 nan 8.240 nan 0.000 0.553 40 K N 1.766 122.220 120.400 0.090 0.000 2.147 40 K HA -0.142 4.267 4.320 0.149 0.000 0.205 40 K C 1.951 178.614 176.600 0.106 0.000 1.049 40 K CA 1.478 57.821 56.287 0.092 0.000 0.936 40 K CB -0.216 32.320 32.500 0.060 0.000 0.722 40 K HN 0.508 nan 8.250 nan 0.000 0.446 41 E N 1.260 121.519 120.200 0.098 0.000 2.106 41 E HA -0.109 4.331 4.350 0.149 0.000 0.192 41 E C 2.178 178.872 176.600 0.156 0.000 0.984 41 E CA 0.605 57.068 56.400 0.105 0.000 0.806 41 E CB -0.027 29.722 29.700 0.083 0.000 0.750 41 E HN 0.371 nan 8.360 nan 0.000 0.458 42 L N 0.454 121.788 121.223 0.185 0.000 2.083 42 L HA -0.160 4.269 4.340 0.149 0.000 0.209 42 L C 2.583 179.716 176.870 0.439 0.000 1.083 42 L CA 1.471 56.508 54.840 0.327 0.000 0.752 42 L CB -0.517 41.681 42.059 0.232 0.000 0.899 42 L HN 0.203 nan 8.230 nan 0.000 0.433 43 T N -0.942 113.825 114.554 0.354 0.000 2.720 43 T HA -0.245 4.195 4.350 0.149 0.000 0.268 43 T C 1.890 176.721 174.700 0.218 0.000 1.037 43 T CA 1.317 63.618 62.100 0.335 0.000 1.144 43 T CB -0.184 68.789 68.868 0.174 0.000 0.864 43 T HN 0.391 nan 8.240 nan 0.000 0.444 44 Q N 0.136 120.032 119.800 0.161 0.000 2.084 44 Q HA -0.030 4.399 4.340 0.149 0.000 0.202 44 Q C 2.402 178.463 176.000 0.101 0.000 0.978 44 Q CA 1.245 57.111 55.803 0.105 0.000 0.844 44 Q CB -0.368 28.420 28.738 0.084 0.000 0.898 44 Q HN 0.536 nan 8.270 nan 0.000 0.426 45 I N -0.171 120.489 120.570 0.150 0.000 2.202 45 I HA -0.263 3.996 4.170 0.149 0.000 0.242 45 I C 2.155 178.276 176.117 0.006 0.000 1.091 45 I CA 1.007 62.382 61.300 0.126 0.000 1.368 45 I CB -0.307 37.851 38.000 0.264 0.000 1.058 45 I HN 0.142 nan 8.210 nan 0.000 0.410 46 F N 2.026 121.852 119.950 -0.207 0.000 2.091 46 F HA -0.278 4.336 4.527 0.145 0.000 0.299 46 F C 2.709 178.365 175.800 -0.239 0.000 1.103 46 F CA 1.759 59.457 58.000 -0.502 0.000 1.228 46 F CB -0.216 38.518 39.000 -0.444 0.000 0.984 46 F HN -0.131 nan 8.300 nan 0.000 0.477 47 R N 0.023 120.564 120.500 0.068 0.000 2.127 47 R HA -0.208 4.221 4.340 0.149 0.000 0.238 47 R C 2.273 178.514 176.300 -0.097 0.000 1.134 47 R CA 1.791 57.889 56.100 -0.003 0.000 0.975 47 R CB -0.545 29.775 30.300 0.034 0.000 0.865 47 R HN 0.580 nan 8.270 nan 0.000 0.447 48 Q N 0.348 120.091 119.800 -0.095 0.000 2.172 48 Q HA -0.089 4.340 4.340 0.149 0.000 0.200 48 Q C 1.916 177.825 176.000 -0.151 0.000 0.964 48 Q CA 1.059 56.807 55.803 -0.091 0.000 0.855 48 Q CB -0.195 28.513 28.738 -0.049 0.000 0.918 48 Q HN 0.344 nan 8.270 nan 0.000 0.444 49 L N 0.954 122.022 121.223 -0.257 0.000 2.179 49 L HA -0.005 4.424 4.340 0.149 0.000 0.208 49 L C 0.976 177.646 176.870 -0.332 0.000 1.096 49 L CA 0.441 55.095 54.840 -0.310 0.000 0.779 49 L CB -0.117 41.692 42.059 -0.417 0.000 0.922 49 L HN 0.156 nan 8.230 nan 0.000 0.443 50 D N 0.260 120.409 120.400 -0.418 0.000 2.551 50 D HA -0.032 4.697 4.640 0.149 0.000 0.223 50 D C 0.961 177.165 176.300 -0.160 0.000 1.144 50 D CA 0.063 53.859 54.000 -0.339 0.000 1.025 50 D CB 0.186 40.770 40.800 -0.361 0.000 1.085 50 D HN -0.012 nan 8.370 nan 0.000 0.506 51 N N 2.639 121.264 118.700 -0.126 0.000 2.104 51 N HA -0.230 4.599 4.740 0.149 0.000 0.190 51 N C 1.216 176.693 175.510 -0.055 0.000 1.024 51 N CA 1.403 54.407 53.050 -0.076 0.000 0.853 51 N CB -0.021 38.432 38.487 -0.057 0.000 1.008 51 N HN 0.379 nan 8.380 nan 0.000 0.424 52 N N -0.319 118.351 118.700 -0.050 0.000 2.383 52 N HA 0.066 4.895 4.740 0.149 0.000 0.192 52 N C 0.654 176.145 175.510 -0.033 0.000 1.141 52 N CA 0.797 53.825 53.050 -0.035 0.000 0.851 52 N CB -0.607 37.863 38.487 -0.028 0.000 0.976 52 N HN 0.228 nan 8.380 nan 0.000 0.465 53 G N 1.735 110.513 108.800 -0.035 0.000 2.356 53 G HA2 -0.294 3.755 3.960 0.149 0.000 0.296 53 G HA3 -0.294 3.755 3.960 0.149 0.000 0.296 53 G C -0.030 174.868 174.900 -0.004 0.000 1.022 53 G CA 0.685 45.776 45.100 -0.015 0.000 0.961 53 G HN 0.699 nan 8.290 nan 0.000 0.510 54 D N -1.676 118.725 120.400 0.002 0.000 2.431 54 D HA 0.389 5.119 4.640 0.149 0.000 0.213 54 D C 1.650 177.964 176.300 0.022 0.000 1.130 54 D CA 0.240 54.235 54.000 -0.008 0.000 0.834 54 D CB -0.257 40.514 40.800 -0.047 0.000 0.985 54 D HN 1.412 nan 8.370 nan 0.000 0.504 55 G N 0.620 109.487 108.800 0.112 0.000 2.176 55 G HA2 -0.234 3.816 3.960 0.149 0.000 0.232 55 G HA3 -0.234 3.816 3.960 0.149 0.000 0.232 55 G C -0.064 175.003 174.900 0.278 0.000 0.986 55 G CA 0.217 45.400 45.100 0.140 0.000 0.643 55 G HN 0.747 nan 8.290 nan 0.000 0.522 56 Q N -0.376 119.612 119.800 0.312 0.000 2.377 56 Q HA 0.717 5.147 4.340 0.149 0.000 0.279 56 Q C -1.214 174.890 176.000 0.173 0.000 1.049 56 Q CA -1.211 54.772 55.803 0.300 0.000 0.825 56 Q CB 1.504 30.308 28.738 0.109 0.000 1.401 56 Q HN 0.329 nan 8.270 nan 0.000 0.404 57 L N 3.099 124.422 121.223 0.167 0.000 2.272 57 L HA 0.436 4.866 4.340 0.149 0.000 0.289 57 L C -0.416 176.573 176.870 0.198 0.000 1.032 57 L CA -0.727 54.138 54.840 0.042 0.000 0.810 57 L CB 0.829 42.846 42.059 -0.069 0.000 1.205 57 L HN 0.773 nan 8.230 nan 0.000 0.422 58 D N 1.476 122.001 120.400 0.208 0.000 2.487 58 D HA 0.213 4.942 4.640 0.149 0.000 0.262 58 D C 0.941 177.289 176.300 0.081 0.000 1.130 58 D CA -0.835 53.309 54.000 0.241 0.000 1.038 58 D CB 0.864 41.889 40.800 0.376 0.000 1.142 58 D HN 0.288 nan 8.370 nan 0.000 0.575 59 R N -0.303 120.213 120.500 0.027 0.000 2.083 59 R HA -0.157 4.272 4.340 0.149 0.000 0.237 59 R C 1.689 178.007 176.300 0.030 0.000 1.137 59 R CA 1.606 57.712 56.100 0.010 0.000 0.951 59 R CB -0.065 30.221 30.300 -0.022 0.000 0.851 59 R HN 0.410 nan 8.270 nan 0.000 0.434 60 K N 0.075 120.495 120.400 0.033 0.000 2.097 60 K HA -0.148 4.261 4.320 0.149 0.000 0.206 60 K C 2.038 178.652 176.600 0.024 0.000 1.049 60 K CA 1.814 58.118 56.287 0.029 0.000 0.933 60 K CB -0.033 32.483 32.500 0.027 0.000 0.717 60 K HN 0.317 nan 8.250 nan 0.000 0.442 61 E N 0.741 120.950 120.200 0.016 0.000 2.077 61 E HA -0.178 4.261 4.350 0.149 0.000 0.193 61 E C 1.982 178.578 176.600 -0.007 0.000 0.989 61 E CA 1.063 57.452 56.400 -0.019 0.000 0.800 61 E CB -0.057 29.610 29.700 -0.054 0.000 0.746 61 E HN 0.219 nan 8.360 nan 0.000 0.452 62 L N 0.428 121.671 121.223 0.033 0.000 2.072 62 L HA -0.139 4.290 4.340 0.149 0.000 0.205 62 L C 2.399 179.370 176.870 0.169 0.000 1.079 62 L CA 0.692 55.586 54.840 0.089 0.000 0.752 62 L CB -0.282 41.849 42.059 0.120 0.000 0.906 62 L HN 0.142 nan 8.230 nan 0.000 0.436 63 I N -0.368 120.277 120.570 0.124 0.000 2.127 63 I HA -0.285 3.974 4.170 0.149 0.000 0.241 63 I C 2.636 178.826 176.117 0.123 0.000 1.075 63 I CA 1.179 62.557 61.300 0.130 0.000 1.334 63 I CB -0.306 37.733 38.000 0.064 0.000 1.040 63 I HN 0.254 nan 8.210 nan 0.000 0.405 64 E N 0.869 121.106 120.200 0.062 0.000 2.160 64 E HA -0.180 4.260 4.350 0.149 0.000 0.195 64 E C 2.216 178.825 176.600 0.015 0.000 0.991 64 E CA 1.311 57.730 56.400 0.033 0.000 0.810 64 E CB -0.633 29.069 29.700 0.004 0.000 0.742 64 E HN 0.591 nan 8.360 nan 0.000 0.466 65 G N -0.163 108.630 108.800 -0.010 0.000 2.446 65 G HA2 -0.282 3.767 3.960 0.149 0.000 0.217 65 G HA3 -0.282 3.767 3.960 0.149 0.000 0.217 65 G C 1.452 176.264 174.900 -0.146 0.000 1.168 65 G CA 0.935 45.972 45.100 -0.105 0.000 0.771 65 G HN 0.290 nan 8.290 nan 0.000 0.551 66 Y N 0.619 120.924 120.300 0.008 0.000 2.163 66 Y HA -0.027 4.611 4.550 0.146 0.000 0.288 66 Y C 3.178 179.083 175.900 0.009 0.000 1.136 66 Y CA 1.542 59.649 58.100 0.012 0.000 1.147 66 Y CB -0.143 38.326 38.460 0.015 0.000 0.987 66 Y HN 0.030 nan 8.280 nan 0.000 0.509 67 R N -0.191 120.400 120.500 0.152 0.000 2.096 67 R HA -0.175 4.255 4.340 0.149 0.000 0.235 67 R C 2.128 178.455 176.300 0.045 0.000 1.127 67 R CA 1.461 57.611 56.100 0.085 0.000 0.968 67 R CB -0.218 30.120 30.300 0.063 0.000 0.861 67 R HN 0.053 nan 8.270 nan 0.000 0.440 68 K N 1.256 121.669 120.400 0.021 0.000 2.057 68 K HA -0.049 4.361 4.320 0.149 0.000 0.206 68 K C 1.824 178.423 176.600 -0.002 0.000 1.050 68 K CA 1.156 57.443 56.287 0.000 0.000 0.935 68 K CB -0.419 32.069 32.500 -0.020 0.000 0.715 68 K HN 0.088 nan 8.250 nan 0.000 0.439 69 L N -0.034 121.182 121.223 -0.012 0.000 1.956 69 L HA -0.249 4.181 4.340 0.149 0.000 0.216 69 L C 2.466 179.350 176.870 0.023 0.000 1.073 69 L CA 1.992 56.828 54.840 -0.007 0.000 0.762 69 L CB -0.300 41.742 42.059 -0.028 0.000 0.889 69 L HN 0.312 nan 8.230 nan 0.000 0.433 70 M N -1.237 118.390 119.600 0.044 0.000 2.202 70 M HA -0.194 4.376 4.480 0.149 0.000 0.262 70 M C 0.974 177.293 176.300 0.031 0.000 1.063 70 M CA 1.323 56.650 55.300 0.045 0.000 1.097 70 M CB -0.250 32.385 32.600 0.058 0.000 1.382 70 M HN 0.356 nan 8.290 nan 0.000 0.413 78 S N 2.800 118.507 115.700 0.012 0.000 2.560 78 S HA 0.004 4.564 4.470 0.149 0.000 0.276 78 S C 1.094 175.698 174.600 0.005 0.000 1.350 78 S CA 0.793 58.997 58.200 0.008 0.000 1.024 78 S CB 0.663 63.867 63.200 0.006 0.000 0.864 78 S HN 0.714 nan 8.310 nan 0.000 0.536 79 D N 1.879 122.281 120.400 0.003 0.000 2.178 79 D HA -0.083 4.647 4.640 0.149 0.000 0.201 79 D C 1.803 178.101 176.300 -0.003 0.000 0.980 79 D CA 1.365 55.366 54.000 0.001 0.000 0.842 79 D CB -0.161 40.639 40.800 0.000 0.000 0.948 79 D HN 0.550 nan 8.370 nan 0.000 0.472 80 L N 0.684 121.904 121.223 -0.004 0.000 2.131 80 L HA -0.091 4.339 4.340 0.149 0.000 0.206 80 L C 2.031 178.894 176.870 -0.011 0.000 1.087 80 L CA 0.647 55.482 54.840 -0.008 0.000 0.767 80 L CB -0.158 41.897 42.059 -0.007 0.000 0.917 80 L HN -0.165 nan 8.230 nan 0.000 0.441 81 D N -0.201 120.195 120.400 -0.006 0.000 2.097 81 D HA -0.158 4.571 4.640 0.149 0.000 0.195 81 D C 2.375 178.667 176.300 -0.012 0.000 0.989 81 D CA 1.288 55.285 54.000 -0.006 0.000 0.827 81 D CB -0.040 40.765 40.800 0.009 0.000 0.966 81 D HN 0.081 nan 8.370 nan 0.000 0.456 82 S N 0.454 116.151 115.700 -0.004 0.000 2.369 82 S HA -0.208 4.351 4.470 0.149 0.000 0.225 82 S C 2.178 176.766 174.600 -0.020 0.000 1.043 82 S CA 2.047 60.244 58.200 -0.005 0.000 1.074 82 S CB -0.335 62.866 63.200 0.001 0.000 0.962 82 S HN 0.446 nan 8.310 nan 0.000 0.433 83 S N 0.884 116.572 115.700 -0.020 0.000 2.399 83 S HA -0.164 4.395 4.470 0.149 0.000 0.231 83 S C 1.845 176.419 174.600 -0.043 0.000 1.022 83 S CA 1.411 59.595 58.200 -0.027 0.000 0.983 83 S CB -0.494 62.693 63.200 -0.020 0.000 0.803 83 S HN 0.394 nan 8.310 nan 0.000 0.480 84 Q N 1.626 121.397 119.800 -0.049 0.000 2.079 84 Q HA 0.087 4.516 4.340 0.149 0.000 0.200 84 Q C 1.871 177.795 176.000 -0.126 0.000 0.974 84 Q CA 1.766 57.525 55.803 -0.073 0.000 0.840 84 Q CB -0.747 27.955 28.738 -0.060 0.000 0.898 84 Q HN 0.726 nan 8.270 nan 0.000 0.430 85 I N 0.581 121.074 120.570 -0.129 0.000 2.226 85 I HA -0.249 4.011 4.170 0.149 0.000 0.245 85 I C 2.153 178.172 176.117 -0.164 0.000 1.100 85 I CA 1.222 62.394 61.300 -0.213 0.000 1.374 85 I CB -0.359 37.584 38.000 -0.095 0.000 1.057 85 I HN 0.204 nan 8.210 nan 0.000 0.413 86 E N 0.981 121.132 120.200 -0.082 0.000 2.097 86 E HA -0.269 4.171 4.350 0.149 0.000 0.196 86 E C 2.343 178.908 176.600 -0.058 0.000 1.000 86 E CA 1.669 58.038 56.400 -0.052 0.000 0.804 86 E CB -0.347 29.334 29.700 -0.031 0.000 0.740 86 E HN 0.562 nan 8.360 nan 0.000 0.454 87 A N 1.635 124.412 122.820 -0.071 0.000 1.898 87 A HA -0.174 4.235 4.320 0.149 0.000 0.216 87 A C 2.006 179.556 177.584 -0.056 0.000 1.181 87 A CA 1.228 53.231 52.037 -0.056 0.000 0.620 87 A CB -0.231 18.732 19.000 -0.062 0.000 0.819 87 A HN 0.067 nan 8.150 nan 0.000 0.442 88 E N 0.019 120.137 120.200 -0.137 0.000 2.110 88 E HA -0.122 4.318 4.350 0.149 0.000 0.193 88 E C 2.148 178.721 176.600 -0.044 0.000 0.988 88 E CA 1.405 57.713 56.400 -0.153 0.000 0.804 88 E CB -0.679 28.731 29.700 -0.484 0.000 0.745 88 E HN 0.417 nan 8.360 nan 0.000 0.458 89 V N 1.950 121.828 119.914 -0.059 0.000 2.488 89 V HA -0.174 4.036 4.120 0.149 0.000 0.246 89 V C 1.795 177.901 176.094 0.019 0.000 1.046 89 V CA 1.554 63.863 62.300 0.015 0.000 1.053 89 V CB -0.419 31.416 31.823 0.020 0.000 0.679 89 V HN 0.072 nan 8.190 nan 0.000 0.458 90 D N -0.418 119.991 120.400 0.014 0.000 2.104 90 D HA -0.216 4.513 4.640 0.149 0.000 0.194 90 D C 2.085 178.415 176.300 0.049 0.000 0.994 90 D CA 1.895 55.908 54.000 0.020 0.000 0.830 90 D CB -0.258 40.556 40.800 0.022 0.000 0.959 90 D HN 0.581 nan 8.370 nan 0.000 0.452 91 H N 0.313 119.374 119.070 -0.014 0.000 2.357 91 H HA 0.040 4.690 4.556 0.156 0.000 0.301 91 H C 2.174 177.518 175.328 0.027 0.000 1.082 91 H CA 1.050 57.101 56.048 0.005 0.000 1.342 91 H CB -0.319 29.446 29.762 0.004 0.000 1.389 91 H HN 0.073 nan 8.280 nan 0.000 0.511 92 I N -0.037 120.532 120.570 -0.001 0.000 2.163 92 I HA -0.295 3.964 4.170 0.149 0.000 0.243 92 I C 2.108 178.167 176.117 -0.096 0.000 1.085 92 I CA 1.265 62.544 61.300 -0.034 0.000 1.347 92 I CB -0.271 37.762 38.000 0.055 0.000 1.044 92 I HN 0.283 nan 8.210 nan 0.000 0.408 93 L N 0.316 121.499 121.223 -0.067 0.000 2.275 93 L HA -0.193 4.236 4.340 0.149 0.000 0.215 93 L C 2.412 179.222 176.870 -0.100 0.000 1.119 93 L CA 1.003 55.794 54.840 -0.081 0.000 0.790 93 L CB -0.348 41.672 42.059 -0.065 0.000 0.919 93 L HN 0.438 nan 8.230 nan 0.000 0.443 94 Q N -2.862 116.869 119.800 -0.116 0.000 2.384 94 Q HA 0.040 4.469 4.340 0.149 0.000 0.207 94 Q C 1.851 177.772 176.000 -0.131 0.000 0.904 94 Q CA 0.710 56.452 55.803 -0.101 0.000 0.933 94 Q CB 0.407 29.107 28.738 -0.063 0.000 1.077 94 Q HN 0.035 nan 8.270 nan 0.000 0.522 95 S N -0.772 114.802 115.700 -0.209 0.000 2.510 95 S HA 0.142 4.702 4.470 0.149 0.000 0.230 95 S C 1.527 176.065 174.600 -0.103 0.000 1.066 95 S CA 0.523 58.666 58.200 -0.094 0.000 0.941 95 S CB 0.143 63.256 63.200 -0.144 0.000 0.829 95 S HN 0.237 nan 8.310 nan 0.000 0.530 96 V N 1.615 121.339 119.914 -0.318 0.000 2.878 96 V HA 0.097 4.307 4.120 0.149 0.000 0.250 96 V C 0.591 176.124 176.094 -0.934 0.000 1.075 96 V CA 0.759 62.632 62.300 -0.711 0.000 1.096 96 V CB -0.292 31.310 31.823 -0.369 0.000 0.724 96 V HN 0.361 nan 8.190 nan 0.000 0.467 97 D N 0.303 120.424 120.400 -0.466 0.000 2.498 97 D HA 0.074 4.804 4.640 0.149 0.000 0.229 97 D C 0.885 177.052 176.300 -0.221 0.000 1.188 97 D CA -0.143 53.691 54.000 -0.276 0.000 1.028 97 D CB -0.085 40.646 40.800 -0.116 0.000 1.087 97 D HN 0.205 nan 8.370 nan 0.000 0.510 98 F N 1.054 121.062 119.950 0.096 0.000 2.171 98 F HA -0.102 4.488 4.527 0.105 0.000 0.300 98 F C 2.248 178.126 175.800 0.131 0.000 1.090 98 F CA 0.890 58.966 58.000 0.126 0.000 1.293 98 F CB -0.384 38.696 39.000 0.132 0.000 1.013 98 F HN 0.360 nan 8.300 nan 0.000 0.486 99 D N 0.669 121.218 120.400 0.248 0.000 2.340 99 D HA -0.089 4.640 4.640 0.149 0.000 0.220 99 D C 0.806 177.189 176.300 0.138 0.000 1.039 99 D CA 0.431 54.548 54.000 0.194 0.000 0.866 99 D CB -0.562 40.339 40.800 0.167 0.000 0.913 99 D HN 0.466 nan 8.370 nan 0.000 0.523 100 R N 0.027 120.588 120.500 0.100 0.000 3.531 100 R HA -0.229 4.200 4.340 0.149 0.000 0.280 100 R C -0.212 176.118 176.300 0.050 0.000 1.130 100 R CA 1.318 57.453 56.100 0.058 0.000 0.757 100 R CB -3.492 26.846 30.300 0.064 0.000 1.218 100 R HN 0.337 nan 8.270 nan 0.000 0.454 101 N N 0.242 118.983 118.700 0.068 0.000 2.280 101 N HA 0.128 4.957 4.740 0.149 0.000 0.192 101 N C 1.368 176.886 175.510 0.013 0.000 1.109 101 N CA 0.651 53.760 53.050 0.098 0.000 0.855 101 N CB 0.688 39.288 38.487 0.187 0.000 0.974 101 N HN 0.862 nan 8.380 nan 0.000 0.482 102 G N -0.923 107.809 108.800 -0.115 0.000 2.175 102 G HA2 -0.237 3.812 3.960 0.149 0.000 0.244 102 G HA3 -0.237 3.812 3.960 0.149 0.000 0.244 102 G C -0.607 173.871 174.900 -0.704 0.000 0.982 102 G CA 0.367 45.232 45.100 -0.391 0.000 0.641 102 G HN 0.416 nan 8.290 nan 0.000 0.527 103 Y N -0.514 119.804 120.300 0.029 0.000 2.576 103 Y HA 0.727 5.357 4.550 0.133 0.000 0.346 103 Y C 0.203 176.132 175.900 0.047 0.000 1.018 103 Y CA -1.673 56.451 58.100 0.041 0.000 1.050 103 Y CB 1.251 39.744 38.460 0.055 0.000 1.280 103 Y HN -0.033 nan 8.280 nan 0.000 0.474 104 I N 2.268 122.971 120.570 0.222 0.000 2.291 104 I HA 0.252 4.511 4.170 0.149 0.000 0.290 104 I C -0.110 176.187 176.117 0.300 0.000 1.050 104 I CA -1.079 60.339 61.300 0.197 0.000 1.245 104 I CB 0.088 38.202 38.000 0.190 0.000 1.405 104 I HN 0.652 nan 8.210 nan 0.000 0.478 105 E N 3.454 123.801 120.200 0.246 0.000 2.392 105 E HA -0.018 4.422 4.350 0.149 0.000 0.259 105 E C 0.792 177.506 176.600 0.190 0.000 1.108 105 E CA -0.040 56.497 56.400 0.229 0.000 0.916 105 E CB 0.551 30.343 29.700 0.154 0.000 0.989 105 E HN 0.415 nan 8.360 nan 0.000 0.432 106 Y N 2.177 122.335 120.300 -0.236 0.000 2.029 106 Y HA -0.383 4.255 4.550 0.146 0.000 0.269 106 Y C 2.220 178.013 175.900 -0.179 0.000 1.201 106 Y CA 2.625 60.276 58.100 -0.748 0.000 1.115 106 Y CB -0.693 37.243 38.460 -0.873 0.000 0.945 106 Y HN 0.575 nan 8.280 nan 0.000 0.497 107 S N -0.753 114.841 115.700 -0.176 0.000 2.406 107 S HA -0.158 4.402 4.470 0.149 0.000 0.228 107 S C 1.727 176.301 174.600 -0.044 0.000 1.020 107 S CA 1.097 59.183 58.200 -0.191 0.000 0.965 107 S CB -0.582 62.605 63.200 -0.023 0.000 0.798 107 S HN 0.715 nan 8.310 nan 0.000 0.488 108 E N 0.630 120.881 120.200 0.086 0.000 2.058 108 E HA -0.118 4.321 4.350 0.149 0.000 0.194 108 E C 1.729 178.390 176.600 0.101 0.000 0.997 108 E CA 1.474 57.989 56.400 0.192 0.000 0.801 108 E CB -0.399 29.390 29.700 0.148 0.000 0.746 108 E HN 0.663 nan 8.360 nan 0.000 0.450 109 F N 1.471 121.388 119.950 -0.055 0.000 2.095 109 F HA -0.259 4.353 4.527 0.142 0.000 0.298 109 F C 2.188 177.903 175.800 -0.143 0.000 1.104 109 F CA 1.275 59.247 58.000 -0.047 0.000 1.232 109 F CB -0.240 38.851 39.000 0.152 0.000 0.987 109 F HN -0.201 nan 8.300 nan 0.000 0.475 110 V N 0.009 119.837 119.914 -0.144 0.000 2.343 110 V HA -0.335 3.874 4.120 0.149 0.000 0.247 110 V C 2.340 178.294 176.094 -0.233 0.000 1.051 110 V CA 2.428 64.561 62.300 -0.278 0.000 1.036 110 V CB -1.106 30.476 31.823 -0.402 0.000 0.654 110 V HN 0.470 nan 8.190 nan 0.000 0.451 111 T N -0.292 114.168 114.554 -0.155 0.000 2.684 111 T HA -0.183 4.256 4.350 0.149 0.000 0.267 111 T C 1.903 176.512 174.700 -0.150 0.000 1.036 111 T CA 1.799 63.839 62.100 -0.100 0.000 1.148 111 T CB -0.239 68.618 68.868 -0.018 0.000 0.863 111 T HN 0.272 nan 8.240 nan 0.000 0.436 112 V N 0.371 120.132 119.914 -0.256 0.000 2.453 112 V HA -0.123 4.086 4.120 0.149 0.000 0.247 112 V C 2.587 178.501 176.094 -0.300 0.000 1.048 112 V CA 1.265 63.307 62.300 -0.430 0.000 1.049 112 V CB -0.399 30.990 31.823 -0.724 0.000 0.672 112 V HN 0.594 nan 8.190 nan 0.000 0.457 113 C N -1.011 118.053 119.300 -0.393 0.000 2.563 113 C HA 0.246 4.796 4.460 0.149 0.000 0.268 113 C C 1.334 176.187 174.990 -0.229 0.000 1.365 113 C CA -0.438 58.348 59.018 -0.387 0.000 1.754 113 C CB -0.795 26.500 27.740 -0.741 0.000 1.932 113 C HN 0.513 nan 8.230 nan 0.000 0.536 114 M N 1.990 121.480 119.600 -0.183 0.000 2.228 114 M HA 0.116 4.685 4.480 0.149 0.000 0.351 114 M C -0.067 176.199 176.300 -0.056 0.000 1.233 114 M CA 0.215 55.453 55.300 -0.103 0.000 1.129 114 M CB 0.258 32.807 32.600 -0.085 0.000 1.604 114 M HN 0.148 nan 8.290 nan 0.000 0.457 115 D N 4.134 124.513 120.400 -0.034 0.000 2.581 115 D HA -0.076 4.653 4.640 0.149 0.000 0.238 115 D C 0.489 176.786 176.300 -0.004 0.000 1.145 115 D CA 0.477 54.469 54.000 -0.012 0.000 0.866 115 D CB 0.804 41.602 40.800 -0.004 0.000 1.151 115 D HN 0.486 nan 8.370 nan 0.000 0.500 116 K N 3.329 123.733 120.400 0.006 0.000 2.288 116 K HA -0.140 4.269 4.320 0.149 0.000 0.201 116 K C 1.596 178.200 176.600 0.006 0.000 1.048 116 K CA 0.536 56.829 56.287 0.010 0.000 0.956 116 K CB -0.042 32.472 32.500 0.022 0.000 0.746 116 K HN 0.479 nan 8.250 nan 0.000 0.461 117 Q N 0.686 120.489 119.800 0.005 0.000 2.167 117 Q HA -0.042 4.387 4.340 0.149 0.000 0.202 117 Q C 1.757 177.761 176.000 0.007 0.000 0.970 117 Q CA 0.935 56.741 55.803 0.005 0.000 0.855 117 Q CB 0.011 28.752 28.738 0.005 0.000 0.911 117 Q HN 0.128 nan 8.270 nan 0.000 0.438 118 L N -0.376 120.851 121.223 0.006 0.000 2.202 118 L HA 0.012 4.442 4.340 0.149 0.000 0.205 118 L C 1.869 178.743 176.870 0.007 0.000 1.083 118 L CA 0.899 55.743 54.840 0.007 0.000 0.790 118 L CB -0.679 41.383 42.059 0.005 0.000 0.942 118 L HN 0.397 nan 8.230 nan 0.000 0.452 119 L N 0.278 121.503 121.223 0.003 0.000 2.027 119 L HA -0.119 4.310 4.340 0.149 0.000 0.206 119 L C 1.163 178.045 176.870 0.019 0.000 1.074 119 L CA 1.494 56.337 54.840 0.005 0.000 0.745 119 L CB -0.484 41.575 42.059 -0.000 0.000 0.898 119 L HN 0.129 nan 8.230 nan 0.000 0.433 120 L N 0.910 122.144 121.223 0.017 0.000 2.672 120 L HA 0.187 4.616 4.340 0.149 0.000 0.238 120 L C 0.775 177.665 176.870 0.034 0.000 1.392 120 L CA 0.105 54.959 54.840 0.023 0.000 1.238 120 L CB -1.570 40.488 42.059 -0.001 0.000 1.548 120 L HN 0.300 nan 8.230 nan 0.000 0.423 121 S N -1.363 114.363 115.700 0.044 0.000 2.603 121 S HA 0.294 4.854 4.470 0.149 0.000 0.268 121 S C 1.434 176.085 174.600 0.085 0.000 1.317 121 S CA -0.593 57.638 58.200 0.051 0.000 1.012 121 S CB 1.098 64.323 63.200 0.041 0.000 0.926 121 S HN 0.440 nan 8.310 nan 0.000 0.539 122 R N 0.729 121.284 120.500 0.091 0.000 2.096 122 R HA -0.090 4.339 4.340 0.149 0.000 0.235 122 R C 2.060 178.448 176.300 0.146 0.000 1.127 122 R CA 1.704 57.890 56.100 0.144 0.000 0.968 122 R CB -0.452 29.919 30.300 0.118 0.000 0.861 122 R HN 0.715 nan 8.270 nan 0.000 0.440 123 E N 0.356 120.608 120.200 0.086 0.000 2.058 123 E HA -0.156 4.283 4.350 0.149 0.000 0.194 123 E C 2.019 178.669 176.600 0.084 0.000 0.997 123 E CA 1.307 57.745 56.400 0.062 0.000 0.801 123 E CB -0.042 29.680 29.700 0.037 0.000 0.746 123 E HN 0.199 nan 8.360 nan 0.000 0.450 124 R N -0.117 120.439 120.500 0.092 0.000 2.092 124 R HA -0.030 4.400 4.340 0.149 0.000 0.231 124 R C 2.440 178.853 176.300 0.187 0.000 1.119 124 R CA 0.874 57.038 56.100 0.106 0.000 0.970 124 R CB -0.368 29.977 30.300 0.075 0.000 0.864 124 R HN 0.185 nan 8.270 nan 0.000 0.440 125 L N 0.336 121.704 121.223 0.241 0.000 2.046 125 L HA -0.212 4.217 4.340 0.149 0.000 0.208 125 L C 2.322 179.513 176.870 0.534 0.000 1.077 125 L CA 0.843 55.937 54.840 0.424 0.000 0.747 125 L CB -0.308 41.981 42.059 0.384 0.000 0.896 125 L HN 0.186 nan 8.230 nan 0.000 0.432 126 L N -0.544 120.877 121.223 0.330 0.000 2.131 126 L HA 0.001 4.430 4.340 0.149 0.000 0.206 126 L C 2.515 179.415 176.870 0.051 0.000 1.087 126 L CA 1.769 56.645 54.840 0.060 0.000 0.767 126 L CB -0.673 41.269 42.059 -0.196 0.000 0.917 126 L HN 0.118 nan 8.230 nan 0.000 0.441 127 A N -0.272 122.596 122.820 0.079 0.000 1.873 127 A HA -0.081 4.328 4.320 0.149 0.000 0.215 127 A C 2.472 180.079 177.584 0.038 0.000 1.186 127 A CA 1.768 53.845 52.037 0.066 0.000 0.616 127 A CB -1.210 17.846 19.000 0.095 0.000 0.823 127 A HN 0.522 nan 8.150 nan 0.000 0.442 128 A N -0.969 121.896 122.820 0.075 0.000 1.892 128 A HA -0.147 4.262 4.320 0.149 0.000 0.218 128 A C 2.066 179.205 177.584 -0.741 0.000 1.188 128 A CA 1.809 53.672 52.037 -0.289 0.000 0.631 128 A CB -0.898 18.090 19.000 -0.021 0.000 0.822 128 A HN 0.705 nan 8.150 nan 0.000 0.447 129 F N 0.624 120.279 119.950 -0.491 0.000 2.063 129 F HA -0.306 4.311 4.527 0.152 0.000 0.298 129 F C 2.612 178.170 175.800 -0.402 0.000 1.109 129 F CA 2.604 60.237 58.000 -0.611 0.000 1.212 129 F CB -0.374 38.450 39.000 -0.294 0.000 0.973 129 F HN 0.337 nan 8.300 nan 0.000 0.480 130 Q N -0.782 118.907 119.800 -0.186 0.000 2.167 130 Q HA -0.192 4.237 4.340 0.149 0.000 0.202 130 Q C 2.135 177.994 176.000 -0.234 0.000 0.970 130 Q CA 1.093 56.803 55.803 -0.155 0.000 0.855 130 Q CB -0.179 28.528 28.738 -0.052 0.000 0.911 130 Q HN 0.475 nan 8.270 nan 0.000 0.438 131 Q N -0.451 119.167 119.800 -0.304 0.000 2.167 131 Q HA -0.094 4.335 4.340 0.149 0.000 0.202 131 Q C 1.723 177.629 176.000 -0.156 0.000 0.970 131 Q CA 1.145 56.780 55.803 -0.280 0.000 0.855 131 Q CB -0.016 28.463 28.738 -0.431 0.000 0.911 131 Q HN 0.366 nan 8.270 nan 0.000 0.438 132 F N 0.629 120.323 119.950 -0.427 0.000 2.270 132 F HA 0.012 4.632 4.527 0.157 0.000 0.295 132 F C 1.111 176.679 175.800 -0.387 0.000 1.087 132 F CA -0.166 57.597 58.000 -0.396 0.000 1.365 132 F CB -0.694 38.064 39.000 -0.402 0.000 1.056 132 F HN 0.014 nan 8.300 nan 0.000 0.506 133 D N 0.638 120.828 120.400 -0.349 0.000 2.662 133 D HA -0.011 4.719 4.640 0.149 0.000 0.228 133 D C 1.548 177.745 176.300 -0.171 0.000 1.093 133 D CA 0.269 54.072 54.000 -0.328 0.000 1.075 133 D CB -0.028 40.471 40.800 -0.503 0.000 1.122 133 D HN 0.125 nan 8.370 nan 0.000 0.475 134 S N 1.356 116.984 115.700 -0.120 0.000 2.442 134 S HA -0.219 4.341 4.470 0.149 0.000 0.236 134 S C 1.281 175.844 174.600 -0.062 0.000 1.007 134 S CA 0.873 59.023 58.200 -0.084 0.000 0.965 134 S CB -0.103 63.053 63.200 -0.072 0.000 0.773 134 S HN 0.445 nan 8.310 nan 0.000 0.504 135 D N 0.437 120.803 120.400 -0.057 0.000 2.328 135 D HA 0.217 4.946 4.640 0.149 0.000 0.221 135 D C 1.314 177.600 176.300 -0.024 0.000 1.072 135 D CA 0.418 54.397 54.000 -0.036 0.000 0.850 135 D CB -0.930 39.852 40.800 -0.030 0.000 0.922 135 D HN 0.532 nan 8.370 nan 0.000 0.516 136 G N 1.013 109.795 108.800 -0.030 0.000 2.283 136 G HA2 -0.370 3.680 3.960 0.149 0.000 0.280 136 G HA3 -0.370 3.680 3.960 0.149 0.000 0.280 136 G C 1.054 175.967 174.900 0.021 0.000 1.029 136 G CA 0.987 46.083 45.100 -0.006 0.000 0.840 136 G HN 0.654 nan 8.290 nan 0.000 0.505 137 S N -1.303 114.411 115.700 0.023 0.000 2.515 137 S HA 0.339 4.899 4.470 0.149 0.000 0.231 137 S C 2.305 176.958 174.600 0.088 0.000 0.987 137 S CA 1.308 59.535 58.200 0.044 0.000 0.936 137 S CB 0.024 63.245 63.200 0.036 0.000 0.766 137 S HN 2.358 nan 8.310 nan 0.000 0.528 138 G N 0.561 109.446 108.800 0.141 0.000 2.175 138 G HA2 -0.215 3.834 3.960 0.149 0.000 0.244 138 G HA3 -0.215 3.834 3.960 0.149 0.000 0.244 138 G C -0.136 174.980 174.900 0.359 0.000 0.982 138 G CA 0.261 45.506 45.100 0.241 0.000 0.641 138 G HN 0.656 nan 8.290 nan 0.000 0.527 139 K N -0.395 120.165 120.400 0.266 0.000 2.498 139 K HA 0.636 5.045 4.320 0.149 0.000 0.254 139 K C -0.640 176.042 176.600 0.136 0.000 0.933 139 K CA -0.980 55.479 56.287 0.287 0.000 0.806 139 K CB 2.295 34.917 32.500 0.204 0.000 1.301 139 K HN 0.121 nan 8.250 nan 0.000 0.432 140 I N 2.444 123.101 120.570 0.144 0.000 2.342 140 I HA 0.154 4.414 4.170 0.149 0.000 0.291 140 I C 0.693 176.960 176.117 0.251 0.000 1.010 140 I CA -0.252 61.096 61.300 0.080 0.000 1.308 140 I CB 1.416 39.459 38.000 0.071 0.000 1.400 140 I HN 0.706 nan 8.210 nan 0.000 0.488 141 T N 1.049 115.645 114.554 0.070 0.000 2.937 141 T HA 0.201 4.641 4.350 0.149 0.000 0.283 141 T C 0.950 175.268 174.700 -0.637 0.000 1.012 141 T CA -0.766 61.278 62.100 -0.094 0.000 0.997 141 T CB 1.533 70.323 68.868 -0.131 0.000 1.136 141 T HN 0.543 nan 8.240 nan 0.000 0.551 142 N N 0.768 118.711 118.700 -1.261 0.000 2.061 142 N HA -0.197 4.632 4.740 0.149 0.000 0.193 142 N C 1.465 176.583 175.510 -0.653 0.000 1.030 142 N CA 2.089 54.222 53.050 -1.527 0.000 0.856 142 N CB -0.565 37.090 38.487 -1.387 0.000 1.023 142 N HN 0.716 nan 8.380 nan 0.000 0.424 143 E N 0.602 120.555 120.200 -0.412 0.000 2.118 143 E HA -0.133 4.306 4.350 0.149 0.000 0.195 143 E C 1.964 178.450 176.600 -0.191 0.000 0.992 143 E CA 1.278 57.535 56.400 -0.238 0.000 0.804 143 E CB -0.150 29.446 29.700 -0.173 0.000 0.741 143 E HN 0.589 nan 8.360 nan 0.000 0.458 144 E N -0.286 119.794 120.200 -0.199 0.000 2.112 144 E HA -0.110 4.329 4.350 0.149 0.000 0.190 144 E C 1.923 178.432 176.600 -0.151 0.000 0.979 144 E CA 0.414 56.723 56.400 -0.151 0.000 0.814 144 E CB -0.057 29.569 29.700 -0.123 0.000 0.762 144 E HN 0.101 nan 8.360 nan 0.000 0.460 145 L N 0.898 122.033 121.223 -0.147 0.000 2.046 145 L HA -0.072 4.358 4.340 0.149 0.000 0.208 145 L C 2.146 179.038 176.870 0.037 0.000 1.077 145 L CA 2.255 57.074 54.840 -0.035 0.000 0.747 145 L CB -0.985 41.133 42.059 0.097 0.000 0.896 145 L HN 0.108 nan 8.230 nan 0.000 0.432 146 G N -0.702 108.075 108.800 -0.039 0.000 2.476 146 G HA2 -0.379 3.670 3.960 0.149 0.000 0.218 146 G HA3 -0.379 3.670 3.960 0.149 0.000 0.218 146 G C 1.792 176.707 174.900 0.024 0.000 1.164 146 G CA 0.903 46.008 45.100 0.009 0.000 0.768 146 G HN 0.460 nan 8.290 nan 0.000 0.560 147 R N 0.087 120.556 120.500 -0.051 0.000 2.133 147 R HA -0.058 4.371 4.340 0.149 0.000 0.247 147 R C 2.521 178.760 176.300 -0.102 0.000 1.151 147 R CA 1.343 57.401 56.100 -0.070 0.000 0.971 147 R CB -0.380 29.863 30.300 -0.094 0.000 0.866 147 R HN 0.439 nan 8.270 nan 0.000 0.447 148 L N -0.689 120.432 121.223 -0.170 0.000 2.275 148 L HA -0.111 4.318 4.340 0.149 0.000 0.215 148 L C 1.109 177.696 176.870 -0.471 0.000 1.119 148 L CA 0.937 55.553 54.840 -0.375 0.000 0.790 148 L CB -0.129 41.568 42.059 -0.603 0.000 0.919 148 L HN 0.154 nan 8.230 nan 0.000 0.443 149 F N -0.483 119.414 119.950 -0.089 0.000 2.647 149 F HA 0.333 4.913 4.527 0.089 0.000 0.300 149 F C 1.592 177.372 175.800 -0.032 0.000 1.106 149 F CA 0.178 58.151 58.000 -0.045 0.000 1.313 149 F CB 0.284 39.262 39.000 -0.036 0.000 1.007 149 F HN 0.079 nan 8.300 nan 0.000 0.536 150 G N 1.074 109.905 108.800 0.051 0.000 2.168 150 G HA2 -0.235 3.814 3.960 0.149 0.000 0.257 150 G HA3 -0.235 3.814 3.960 0.149 0.000 0.257 150 G C 0.046 174.965 174.900 0.032 0.000 0.997 150 G CA 0.406 45.523 45.100 0.029 0.000 0.708 150 G HN 0.507 nan 8.290 nan 0.000 0.520 151 V N -3.638 116.300 119.914 0.041 0.000 3.046 151 V HA 0.894 5.103 4.120 0.149 0.000 0.316 151 V C 1.377 177.462 176.094 -0.013 0.000 1.104 151 V CA 0.476 62.785 62.300 0.016 0.000 1.006 151 V CB 1.306 33.144 31.823 0.025 0.000 1.058 151 V HN 0.766 nan 8.190 nan 0.000 0.440 152 T N -1.568 112.970 114.554 -0.027 0.000 3.023 152 T HA 0.152 4.592 4.350 0.149 0.000 0.266 152 T C 0.396 175.050 174.700 -0.076 0.000 1.093 152 T CA 1.143 63.214 62.100 -0.048 0.000 1.129 152 T CB -0.487 68.356 68.868 -0.042 0.000 0.899 152 T HN 1.118 nan 8.240 nan 0.000 0.491 153 E N 0.302 120.457 120.200 -0.075 0.000 2.423 153 E HA 0.515 4.954 4.350 0.149 0.000 0.280 153 E C -1.156 175.390 176.600 -0.091 0.000 1.030 153 E CA -1.292 55.038 56.400 -0.117 0.000 0.812 153 E CB 1.868 31.494 29.700 -0.124 0.000 1.313 153 E HN 0.125 nan 8.360 nan 0.000 0.456 154 V N -1.271 118.571 119.914 -0.120 0.000 2.973 154 V HA 0.470 4.679 4.120 0.149 0.000 0.314 154 V C -0.112 175.959 176.094 -0.039 0.000 1.066 154 V CA -0.621 61.637 62.300 -0.071 0.000 1.021 154 V CB 1.144 32.938 31.823 -0.049 0.000 1.076 154 V HN 0.847 nan 8.190 nan 0.000 0.462 155 D N 0.833 121.227 120.400 -0.010 0.000 2.377 155 D HA 0.137 4.866 4.640 0.149 0.000 0.245 155 D C 0.508 176.850 176.300 0.070 0.000 1.196 155 D CA -0.281 53.726 54.000 0.013 0.000 0.962 155 D CB 0.485 41.287 40.800 0.003 0.000 1.127 155 D HN 0.516 nan 8.370 nan 0.000 0.471 156 D N -0.396 120.048 120.400 0.073 0.000 2.144 156 D HA -0.168 4.561 4.640 0.149 0.000 0.199 156 D C 1.488 177.881 176.300 0.156 0.000 0.984 156 D CA 0.995 55.072 54.000 0.128 0.000 0.834 156 D CB -0.015 40.836 40.800 0.084 0.000 0.955 156 D HN 0.615 nan 8.370 nan 0.000 0.465 157 E N 0.018 120.272 120.200 0.089 0.000 2.072 157 E HA -0.117 4.322 4.350 0.149 0.000 0.191 157 E C 1.796 178.468 176.600 0.120 0.000 0.985 157 E CA 0.970 57.420 56.400 0.083 0.000 0.801 157 E CB 0.153 29.869 29.700 0.027 0.000 0.750 157 E HN 0.177 nan 8.360 nan 0.000 0.452 158 T N 0.641 115.256 114.554 0.101 0.000 2.652 158 T HA -0.200 4.240 4.350 0.149 0.000 0.267 158 T C 1.310 176.127 174.700 0.194 0.000 1.039 158 T CA 1.347 63.505 62.100 0.097 0.000 1.153 158 T CB -0.542 68.353 68.868 0.044 0.000 0.863 158 T HN 0.451 nan 8.240 nan 0.000 0.428 159 W N 1.328 122.637 121.300 0.014 0.000 2.363 159 W HA -0.180 4.566 4.660 0.143 0.000 0.296 159 W C 2.413 178.957 176.519 0.041 0.000 1.212 159 W CA 1.201 58.560 57.345 0.023 0.000 1.260 159 W CB -0.334 29.140 29.460 0.024 0.000 1.131 159 W HN 0.441 nan 8.180 nan 0.000 0.530 160 H N 0.787 119.885 119.070 0.046 0.000 2.352 160 H HA -0.214 4.430 4.556 0.147 0.000 0.299 160 H C 2.049 177.310 175.328 -0.112 0.000 1.097 160 H CA 2.382 58.395 56.048 -0.059 0.000 1.311 160 H CB -0.226 29.535 29.762 -0.001 0.000 1.377 160 H HN 0.303 nan 8.280 nan 0.000 0.504 161 Q N -0.267 119.540 119.800 0.011 0.000 2.124 161 Q HA -0.103 4.327 4.340 0.149 0.000 0.202 161 Q C 2.646 178.553 176.000 -0.155 0.000 0.977 161 Q CA 1.550 57.330 55.803 -0.039 0.000 0.850 161 Q CB 0.197 28.942 28.738 0.011 0.000 0.901 161 Q HN 0.274 nan 8.270 nan 0.000 0.429 162 V N 0.776 120.555 119.914 -0.225 0.000 2.323 162 V HA -0.220 3.989 4.120 0.149 0.000 0.244 162 V C 2.123 177.968 176.094 -0.414 0.000 1.041 162 V CA 1.371 63.488 62.300 -0.306 0.000 1.025 162 V CB -0.430 31.145 31.823 -0.413 0.000 0.656 162 V HN 0.353 nan 8.190 nan 0.000 0.451 163 L N 0.577 121.445 121.223 -0.592 0.000 2.083 163 L HA -0.248 4.182 4.340 0.149 0.000 0.209 163 L C 2.812 179.465 176.870 -0.360 0.000 1.083 163 L CA 2.047 56.578 54.840 -0.514 0.000 0.752 163 L CB -0.771 40.951 42.059 -0.562 0.000 0.899 163 L HN 0.560 nan 8.230 nan 0.000 0.433 164 Q N 0.141 119.706 119.800 -0.391 0.000 2.167 164 Q HA -0.213 4.217 4.340 0.149 0.000 0.202 164 Q C 1.627 177.517 176.000 -0.183 0.000 0.970 164 Q CA 1.464 57.089 55.803 -0.297 0.000 0.855 164 Q CB -0.249 28.302 28.738 -0.312 0.000 0.911 164 Q HN 0.540 nan 8.270 nan 0.000 0.438 165 E N 0.015 120.111 120.200 -0.174 0.000 2.216 165 E HA -0.058 4.381 4.350 0.149 0.000 0.192 165 E C 1.532 178.063 176.600 -0.116 0.000 0.988 165 E CA 1.192 57.517 56.400 -0.125 0.000 0.834 165 E CB 0.420 30.053 29.700 -0.112 0.000 0.772 165 E HN 0.719 nan 8.360 nan 0.000 0.479 166 C N -1.765 117.454 119.300 -0.133 0.000 4.150 166 C HA 0.211 4.760 4.460 0.149 0.000 0.330 166 C C 0.315 175.251 174.990 -0.090 0.000 1.905 166 C CA -0.731 58.227 59.018 -0.099 0.000 1.724 166 C CB -0.405 27.291 27.740 -0.075 0.000 3.096 166 C HN -0.015 nan 8.230 nan 0.000 0.601 167 D N 2.995 123.320 120.400 -0.125 0.000 2.608 167 D HA 0.145 4.875 4.640 0.149 0.000 0.224 167 D C 1.581 177.842 176.300 -0.065 0.000 1.123 167 D CA 0.234 54.178 54.000 -0.093 0.000 1.030 167 D CB 0.339 41.055 40.800 -0.139 0.000 1.093 167 D HN 0.763 nan 8.370 nan 0.000 0.497 168 K N 1.325 121.698 120.400 -0.046 0.000 2.211 168 K HA -0.162 4.247 4.320 0.149 0.000 0.203 168 K C 1.059 177.645 176.600 -0.023 0.000 1.050 168 K CA 0.869 57.133 56.287 -0.038 0.000 0.945 168 K CB -0.110 32.370 32.500 -0.034 0.000 0.732 168 K HN 0.114 nan 8.250 nan 0.000 0.451 169 N N 1.242 119.935 118.700 -0.012 0.000 2.280 169 N HA -0.083 4.747 4.740 0.149 0.000 0.192 169 N C -0.637 174.874 175.510 0.002 0.000 1.109 169 N CA 0.173 53.222 53.050 -0.001 0.000 0.855 169 N CB -0.387 38.106 38.487 0.010 0.000 0.974 169 N HN 0.179 nan 8.380 nan 0.000 0.482 170 N N 1.212 119.906 118.700 -0.009 0.000 2.754 170 N HA -0.159 4.670 4.740 0.149 0.000 0.248 170 N C -0.636 174.885 175.510 0.019 0.000 1.093 170 N CA 1.293 54.340 53.050 -0.005 0.000 0.699 170 N CB -1.503 36.982 38.487 -0.003 0.000 1.016 170 N HN 0.714 nan 8.380 nan 0.000 0.552 171 D N -1.446 118.974 120.400 0.033 0.000 2.369 171 D HA 0.261 4.990 4.640 0.149 0.000 0.211 171 D C 1.385 177.742 176.300 0.095 0.000 1.077 171 D CA 0.696 54.731 54.000 0.059 0.000 0.842 171 D CB -0.183 40.653 40.800 0.060 0.000 0.947 171 D HN 0.440 nan 8.370 nan 0.000 0.509 172 G N -0.041 108.818 108.800 0.098 0.000 2.179 172 G HA2 -0.262 3.788 3.960 0.149 0.000 0.260 172 G HA3 -0.262 3.788 3.960 0.149 0.000 0.260 172 G C -0.059 175.047 174.900 0.344 0.000 0.977 172 G CA 0.295 45.513 45.100 0.196 0.000 0.641 172 G HN 0.491 nan 8.290 nan 0.000 0.533 173 E N -1.294 119.049 120.200 0.240 0.000 2.416 173 E HA 0.596 5.036 4.350 0.149 0.000 0.273 173 E C -0.887 175.836 176.600 0.205 0.000 0.935 173 E CA -1.046 55.543 56.400 0.315 0.000 0.784 173 E CB 2.717 32.561 29.700 0.240 0.000 1.301 173 E HN 0.137 nan 8.360 nan 0.000 0.454 174 V N 2.545 122.620 119.914 0.268 0.000 2.311 174 V HA 0.131 4.341 4.120 0.149 0.000 0.275 174 V C -0.355 175.951 176.094 0.354 0.000 1.022 174 V CA -0.677 61.773 62.300 0.249 0.000 0.830 174 V CB 0.602 32.588 31.823 0.273 0.000 1.012 174 V HN 0.688 nan 8.190 nan 0.000 0.452 175 D N 2.848 123.403 120.400 0.259 0.000 2.423 175 D HA 0.132 4.862 4.640 0.149 0.000 0.255 175 D C 0.997 177.357 176.300 0.100 0.000 1.174 175 D CA -0.653 53.493 54.000 0.244 0.000 1.008 175 D CB 0.694 41.573 40.800 0.132 0.000 1.101 175 D HN 0.225 nan 8.370 nan 0.000 0.516 176 F N 0.242 119.902 119.950 -0.483 0.000 2.134 176 F HA -0.096 4.519 4.527 0.147 0.000 0.299 176 F C 1.897 177.590 175.800 -0.177 0.000 1.097 176 F CA 1.641 59.165 58.000 -0.794 0.000 1.264 176 F CB -0.242 38.155 39.000 -1.005 0.000 1.001 176 F HN 0.351 nan 8.300 nan 0.000 0.479 177 E N 0.407 120.442 120.200 -0.275 0.000 2.077 177 E HA -0.179 4.260 4.350 0.149 0.000 0.193 177 E C 2.132 178.619 176.600 -0.189 0.000 0.989 177 E CA 1.690 57.936 56.400 -0.257 0.000 0.800 177 E CB -0.353 29.292 29.700 -0.092 0.000 0.746 177 E HN 0.536 nan 8.360 nan 0.000 0.452 178 E N -0.359 119.794 120.200 -0.079 0.000 2.077 178 E HA -0.177 4.262 4.350 0.149 0.000 0.193 178 E C 1.800 178.411 176.600 0.017 0.000 0.989 178 E CA 0.804 57.191 56.400 -0.022 0.000 0.800 178 E CB -0.216 29.505 29.700 0.035 0.000 0.746 178 E HN 0.203 nan 8.360 nan 0.000 0.452 179 F N 1.293 121.180 119.950 -0.106 0.000 2.095 179 F HA -0.235 4.378 4.527 0.144 0.000 0.298 179 F C 2.074 177.787 175.800 -0.145 0.000 1.104 179 F CA 1.138 59.122 58.000 -0.027 0.000 1.232 179 F CB -0.269 38.825 39.000 0.156 0.000 0.987 179 F HN -0.198 nan 8.300 nan 0.000 0.475 180 V N 0.286 120.027 119.914 -0.288 0.000 2.343 180 V HA -0.285 3.925 4.120 0.149 0.000 0.247 180 V C 2.343 178.283 176.094 -0.256 0.000 1.051 180 V CA 2.115 64.197 62.300 -0.365 0.000 1.036 180 V CB -0.834 30.718 31.823 -0.451 0.000 0.654 180 V HN 0.348 nan 8.190 nan 0.000 0.451 181 E N 0.403 120.484 120.200 -0.198 0.000 2.077 181 E HA -0.269 4.171 4.350 0.149 0.000 0.193 181 E C 2.167 178.684 176.600 -0.140 0.000 0.989 181 E CA 1.950 58.265 56.400 -0.141 0.000 0.800 181 E CB -0.458 29.178 29.700 -0.107 0.000 0.746 181 E HN 0.536 nan 8.360 nan 0.000 0.452 182 M N -0.634 118.875 119.600 -0.152 0.000 2.082 182 M HA -0.212 4.358 4.480 0.149 0.000 0.258 182 M C 1.592 177.786 176.300 -0.176 0.000 1.069 182 M CA 1.804 57.014 55.300 -0.149 0.000 1.102 182 M CB -0.062 32.455 32.600 -0.138 0.000 1.336 182 M HN 0.202 nan 8.290 nan 0.000 0.404 183 M N -0.117 119.325 119.600 -0.263 0.000 2.254 183 M HA -0.139 4.430 4.480 0.149 0.000 0.265 183 M C 1.974 178.186 176.300 -0.146 0.000 1.066 183 M CA 1.549 56.708 55.300 -0.235 0.000 1.123 183 M CB -1.415 30.981 32.600 -0.340 0.000 1.388 183 M HN 0.427 nan 8.290 nan 0.000 0.425 184 Q N 0.283 120.000 119.800 -0.139 0.000 2.096 184 Q HA -0.182 4.248 4.340 0.149 0.000 0.204 184 Q C 2.088 178.044 176.000 -0.073 0.000 0.982 184 Q CA 1.393 57.141 55.803 -0.093 0.000 0.850 184 Q CB -0.143 28.542 28.738 -0.089 0.000 0.901 184 Q HN 0.534 nan 8.270 nan 0.000 0.422 185 K N 0.182 120.533 120.400 -0.081 0.000 2.062 185 K HA -0.064 4.346 4.320 0.149 0.000 0.205 185 K C 2.116 178.679 176.600 -0.061 0.000 1.051 185 K CA 0.784 57.031 56.287 -0.066 0.000 0.941 185 K CB 0.018 32.477 32.500 -0.070 0.000 0.719 185 K HN 0.178 nan 8.250 nan 0.000 0.440 186 I N 0.928 121.456 120.570 -0.070 0.000 2.208 186 I HA -0.294 3.965 4.170 0.149 0.000 0.245 186 I C 2.041 178.132 176.117 -0.042 0.000 1.097 186 I CA 1.384 62.647 61.300 -0.061 0.000 1.363 186 I CB -0.714 37.249 38.000 -0.061 0.000 1.051 186 I HN 0.231 nan 8.210 nan 0.000 0.413 187 C N -0.192 119.088 119.300 -0.034 0.000 2.791 187 C HA 0.135 4.684 4.460 0.149 0.000 0.270 187 C C 0.923 175.907 174.990 -0.010 0.000 1.257 187 C CA -0.633 58.380 59.018 -0.007 0.000 1.699 187 C CB -1.102 26.637 27.740 -0.002 0.000 1.904 187 C HN 0.553 nan 8.230 nan 0.000 0.603 188 D N 0.784 121.170 120.400 -0.023 0.000 2.737 188 D HA -0.163 4.566 4.640 0.149 0.000 0.238 188 D C -0.672 175.618 176.300 -0.017 0.000 1.157 188 D CA 0.537 54.525 54.000 -0.021 0.000 0.694 188 D CB -0.736 40.056 40.800 -0.014 0.000 1.021 188 D HN 0.266 nan 8.370 nan 0.000 0.420 189 V N 0.419 120.318 119.914 -0.024 0.000 2.971 189 V HA 0.436 4.645 4.120 0.149 0.000 0.309 189 V C -0.366 175.711 176.094 -0.028 0.000 1.130 189 V CA -0.835 61.453 62.300 -0.020 0.000 0.964 189 V CB 2.483 34.297 31.823 -0.015 0.000 1.029 189 V HN 0.006 nan 8.190 nan 0.000 0.427 190 K N 2.753 123.140 120.400 -0.022 0.000 2.234 190 K HA 0.673 5.082 4.320 0.149 0.000 0.277 190 K C -0.271 176.317 176.600 -0.020 0.000 1.038 190 K CA -0.278 55.995 56.287 -0.024 0.000 0.888 190 K CB 1.548 34.037 32.500 -0.018 0.000 1.091 190 K HN 0.535 nan 8.250 nan 0.000 0.467 191 V N 0.000 119.898 119.914 -0.027 0.000 2.409 191 V HA 0.000 4.209 4.120 0.149 0.000 0.244 191 V CA 0.000 62.291 62.300 -0.015 0.000 1.235 191 V CB 0.000 31.806 31.823 -0.029 0.000 1.184 191 V HN 0.000 nan 8.190 nan 0.000 0.556