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 2q7r_1_B DATA FIRST_RESID 2 DATA SEQUENCE DQETVGNVVL LAIVTLISVV QNGFFAHKVE HESRTQNGRS FQRTGTLAFE DATA SEQUENCE RVYTANQNCV DAYPTFLAVL WSAGLLCSQV PAAFAGLXYL FVRQKYFVGY DATA SEQUENCE LGERTQSTPG YIFGKRIILF LFLXSVAGIF NYYLIFFFGS DFENYIA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.300 176.300 -0.000 0.000 2.045 2 D CA 0.000 53.998 54.000 -0.004 0.000 0.868 2 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 3 Q N 1.203 121.004 119.800 0.001 0.000 2.250 3 Q HA -0.324 4.015 4.340 -0.001 0.000 0.215 3 Q C 1.439 177.443 176.000 0.006 0.000 1.002 3 Q CA 2.657 58.462 55.803 0.005 0.000 0.910 3 Q CB 0.048 28.789 28.738 0.004 0.000 0.939 3 Q HN 0.624 nan 8.270 nan 0.000 0.416 4 E N -0.663 119.540 120.200 0.004 0.000 2.000 4 E HA -0.237 4.112 4.350 -0.001 0.000 0.199 4 E C 1.944 178.549 176.600 0.008 0.000 1.011 4 E CA 2.475 58.878 56.400 0.005 0.000 0.836 4 E CB -0.592 29.110 29.700 0.003 0.000 0.778 4 E HN 0.670 nan 8.360 nan 0.000 0.462 5 T N -0.366 114.191 114.554 0.006 0.000 2.624 5 T HA -0.189 4.161 4.350 -0.001 0.000 0.268 5 T C 2.173 176.885 174.700 0.018 0.000 1.041 5 T CA 2.401 64.507 62.100 0.009 0.000 1.159 5 T CB -1.157 67.712 68.868 0.002 0.000 0.863 5 T HN 0.078 nan 8.240 nan 0.000 0.434 6 V N 2.183 122.106 119.914 0.016 0.000 2.511 6 V HA -0.168 3.951 4.120 -0.001 0.000 0.257 6 V C 2.989 179.101 176.094 0.030 0.000 1.088 6 V CA 1.916 64.231 62.300 0.025 0.000 1.098 6 V CB -1.691 30.142 31.823 0.017 0.000 0.674 6 V HN 0.788 nan 8.190 nan 0.000 0.470 7 G N 0.975 109.788 108.800 0.022 0.000 2.434 7 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.214 7 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.214 7 G C 0.980 175.893 174.900 0.021 0.000 1.202 7 G CA 0.716 45.828 45.100 0.019 0.000 0.788 7 G HN 0.713 nan 8.290 nan 0.000 0.539 8 N N 0.525 119.239 118.700 0.022 0.000 2.601 8 N HA 0.132 4.872 4.740 -0.001 0.000 0.201 8 N C 0.920 176.454 175.510 0.041 0.000 1.355 8 N CA 0.502 53.565 53.050 0.022 0.000 0.880 8 N CB 0.439 38.937 38.487 0.018 0.000 1.071 8 N HN 0.375 nan 8.380 nan 0.000 0.454 9 V N -4.943 115.004 119.914 0.056 0.000 3.289 9 V HA 0.080 4.199 4.120 -0.001 0.000 0.262 9 V C 1.361 177.502 176.094 0.078 0.000 1.707 9 V CA -0.207 62.160 62.300 0.112 0.000 1.024 9 V CB -0.257 31.702 31.823 0.226 0.000 0.871 9 V HN -0.007 nan 8.190 nan 0.000 0.397 10 V N 2.048 121.992 119.914 0.051 0.000 2.236 10 V HA -0.306 3.813 4.120 -0.001 0.000 0.255 10 V C 2.635 178.732 176.094 0.007 0.000 1.068 10 V CA 3.124 65.446 62.300 0.038 0.000 1.044 10 V CB -0.658 31.179 31.823 0.025 0.000 0.653 10 V HN 0.580 nan 8.190 nan 0.000 0.448 11 L N -0.957 120.248 121.223 -0.030 0.000 2.013 11 L HA -0.219 4.120 4.340 -0.001 0.000 0.212 11 L C 2.383 179.164 176.870 -0.148 0.000 1.073 11 L CA 2.065 56.865 54.840 -0.066 0.000 0.753 11 L CB -1.816 40.205 42.059 -0.065 0.000 0.890 11 L HN 0.332 nan 8.230 nan 0.000 0.432 12 L N -0.265 120.794 121.223 -0.274 0.000 2.083 12 L HA -0.182 4.157 4.340 -0.001 0.000 0.209 12 L C 2.845 179.521 176.870 -0.323 0.000 1.083 12 L CA 1.130 55.578 54.840 -0.653 0.000 0.752 12 L CB -0.720 40.495 42.059 -1.406 0.000 0.899 12 L HN 0.263 nan 8.230 nan 0.000 0.433 13 A N 0.406 123.256 122.820 0.051 0.000 1.858 13 A HA -0.189 4.130 4.320 -0.001 0.000 0.216 13 A C 2.189 179.826 177.584 0.089 0.000 1.190 13 A CA 1.533 53.700 52.037 0.216 0.000 0.617 13 A CB -0.645 18.463 19.000 0.180 0.000 0.827 13 A HN 0.244 nan 8.150 nan 0.000 0.443 14 I N -0.823 119.764 120.570 0.028 0.000 2.052 14 I HA -0.278 3.892 4.170 -0.001 0.000 0.235 14 I C 2.451 178.569 176.117 0.002 0.000 1.046 14 I CA 1.906 63.215 61.300 0.014 0.000 1.308 14 I CB -0.353 37.647 38.000 -0.000 0.000 1.031 14 I HN 0.229 nan 8.210 nan 0.000 0.395 15 V N 0.186 120.070 119.914 -0.048 0.000 2.380 15 V HA -0.365 3.754 4.120 -0.001 0.000 0.251 15 V C 2.367 178.456 176.094 -0.009 0.000 1.063 15 V CA 2.884 65.149 62.300 -0.058 0.000 1.055 15 V CB -0.601 31.146 31.823 -0.127 0.000 0.657 15 V HN 0.598 nan 8.190 nan 0.000 0.455 16 T N 0.795 115.351 114.554 0.002 0.000 2.777 16 T HA -0.067 4.282 4.350 -0.001 0.000 0.266 16 T C 1.879 176.653 174.700 0.124 0.000 1.040 16 T CA 1.535 63.694 62.100 0.098 0.000 1.141 16 T CB -0.259 68.751 68.868 0.237 0.000 0.868 16 T HN 0.292 nan 8.240 nan 0.000 0.444 17 L N 0.316 121.596 121.223 0.094 0.000 2.083 17 L HA -0.012 4.327 4.340 -0.001 0.000 0.209 17 L C 2.374 179.282 176.870 0.064 0.000 1.083 17 L CA 1.432 56.318 54.840 0.076 0.000 0.752 17 L CB -1.170 40.925 42.059 0.061 0.000 0.899 17 L HN 0.266 nan 8.230 nan 0.000 0.433 18 I N 0.095 120.700 120.570 0.058 0.000 2.076 18 I HA -0.331 3.838 4.170 -0.001 0.000 0.237 18 I C 2.724 178.875 176.117 0.056 0.000 1.059 18 I CA 1.806 63.142 61.300 0.060 0.000 1.317 18 I CB -0.424 37.606 38.000 0.050 0.000 1.037 18 I HN 0.279 nan 8.210 nan 0.000 0.398 19 S N -0.400 115.339 115.700 0.064 0.000 2.387 19 S HA -0.216 4.253 4.470 -0.001 0.000 0.230 19 S C 2.106 176.640 174.600 -0.109 0.000 1.035 19 S CA 1.430 59.638 58.200 0.013 0.000 1.014 19 S CB -1.302 62.019 63.200 0.201 0.000 0.836 19 S HN 0.301 nan 8.310 nan 0.000 0.466 20 V N 0.863 120.781 119.914 0.007 0.000 2.407 20 V HA -0.114 4.005 4.120 -0.001 0.000 0.248 20 V C 2.454 178.529 176.094 -0.032 0.000 1.055 20 V CA 1.687 63.980 62.300 -0.011 0.000 1.049 20 V CB -0.328 31.536 31.823 0.069 0.000 0.662 20 V HN 0.492 nan 8.190 nan 0.000 0.455 21 V N 0.179 120.099 119.914 0.010 0.000 2.255 21 V HA -0.288 3.831 4.120 -0.001 0.000 0.243 21 V C 2.542 178.684 176.094 0.080 0.000 1.038 21 V CA 2.483 64.810 62.300 0.045 0.000 1.008 21 V CB -0.463 31.397 31.823 0.060 0.000 0.645 21 V HN 0.864 nan 8.190 nan 0.000 0.449 22 Q N -0.042 119.807 119.800 0.083 0.000 2.152 22 Q HA -0.307 4.033 4.340 -0.001 0.000 0.206 22 Q C 1.793 177.739 176.000 -0.090 0.000 0.985 22 Q CA 2.625 58.527 55.803 0.165 0.000 0.863 22 Q CB -0.597 28.211 28.738 0.115 0.000 0.904 22 Q HN 0.582 nan 8.270 nan 0.000 0.422 23 N N 0.337 118.840 118.700 -0.327 0.000 2.192 23 N HA -0.108 4.631 4.740 -0.001 0.000 0.188 23 N C 1.588 177.011 175.510 -0.145 0.000 1.013 23 N CA 1.534 54.302 53.050 -0.469 0.000 0.863 23 N CB -0.613 37.564 38.487 -0.516 0.000 0.990 23 N HN 0.519 nan 8.380 nan 0.000 0.430 24 G N -0.624 108.185 108.800 0.016 0.000 2.396 24 G HA2 -0.194 3.765 3.960 -0.001 0.000 0.214 24 G HA3 -0.194 3.765 3.960 -0.001 0.000 0.214 24 G C 1.338 176.411 174.900 0.287 0.000 1.166 24 G CA 0.298 45.467 45.100 0.115 0.000 0.793 24 G HN 0.329 nan 8.290 nan 0.000 0.533 25 F N 1.811 121.901 119.950 0.232 0.000 2.095 25 F HA -0.023 4.503 4.527 -0.001 0.000 0.298 25 F C 2.129 178.252 175.800 0.537 0.000 1.104 25 F CA 0.643 58.854 58.000 0.352 0.000 1.232 25 F CB -0.777 38.431 39.000 0.347 0.000 0.987 25 F HN 0.107 nan 8.300 nan 0.000 0.475 26 F N 1.206 121.076 119.950 -0.134 0.000 2.091 26 F HA -0.105 4.421 4.527 -0.001 0.000 0.299 26 F C 2.718 178.477 175.800 -0.069 0.000 1.103 26 F CA 1.268 59.144 58.000 -0.208 0.000 1.228 26 F CB -1.747 36.925 39.000 -0.546 0.000 0.984 26 F HN 0.116 nan 8.300 nan 0.000 0.477 27 A N -1.730 121.209 122.820 0.198 0.000 2.209 27 A HA -0.137 4.182 4.320 -0.001 0.000 0.212 27 A C 1.810 179.490 177.584 0.160 0.000 1.158 27 A CA 1.433 53.552 52.037 0.137 0.000 0.742 27 A CB -1.105 17.948 19.000 0.089 0.000 0.790 27 A HN 0.569 nan 8.150 nan 0.000 0.472 28 H N -1.018 118.134 119.070 0.137 0.000 2.388 28 H HA 0.171 4.726 4.556 -0.001 0.000 0.304 28 H C 1.652 177.029 175.328 0.083 0.000 1.049 28 H CA 1.281 57.391 56.048 0.103 0.000 1.371 28 H CB 0.029 29.893 29.762 0.170 0.000 1.436 28 H HN 0.087 nan 8.280 nan 0.000 0.544 29 K N 0.395 120.795 120.400 -0.001 0.000 2.360 29 K HA -0.014 4.305 4.320 -0.001 0.000 0.201 29 K C 1.881 178.472 176.600 -0.015 0.000 1.046 29 K CA 0.636 56.884 56.287 -0.065 0.000 0.945 29 K CB -0.503 32.019 32.500 0.037 0.000 0.750 29 K HN 0.284 nan 8.250 nan 0.000 0.464 30 V N -0.164 119.775 119.914 0.040 0.000 2.725 30 V HA -0.101 4.019 4.120 -0.001 0.000 0.247 30 V C 2.093 178.155 176.094 -0.053 0.000 1.058 30 V CA 1.157 63.517 62.300 0.100 0.000 1.080 30 V CB 0.013 31.983 31.823 0.245 0.000 0.713 30 V HN 0.238 nan 8.190 nan 0.000 0.465 31 E N -0.042 120.090 120.200 -0.114 0.000 2.077 31 E HA -0.222 4.127 4.350 -0.001 0.000 0.193 31 E C 2.052 178.568 176.600 -0.140 0.000 0.989 31 E CA 1.673 57.973 56.400 -0.166 0.000 0.800 31 E CB -0.396 29.225 29.700 -0.132 0.000 0.746 31 E HN 0.726 nan 8.360 nan 0.000 0.452 32 H N -0.435 118.463 119.070 -0.286 0.000 2.289 32 H HA -0.120 4.435 4.556 -0.001 0.000 0.296 32 H C 1.652 176.824 175.328 -0.260 0.000 1.091 32 H CA 1.280 57.179 56.048 -0.248 0.000 1.274 32 H CB 0.383 29.998 29.762 -0.244 0.000 1.364 32 H HN 0.151 nan 8.280 nan 0.000 0.490 33 E N 0.037 120.105 120.200 -0.220 0.000 2.106 33 E HA -0.138 4.211 4.350 -0.001 0.000 0.192 33 E C 2.346 178.484 176.600 -0.770 0.000 0.984 33 E CA 0.863 57.007 56.400 -0.425 0.000 0.806 33 E CB -0.459 29.016 29.700 -0.376 0.000 0.750 33 E HN 0.328 nan 8.360 nan 0.000 0.458 34 S N 0.579 115.725 115.700 -0.924 0.000 2.382 34 S HA -0.170 4.299 4.470 -0.001 0.000 0.228 34 S C 2.031 176.501 174.600 -0.216 0.000 1.027 34 S CA 1.122 58.941 58.200 -0.635 0.000 0.991 34 S CB 0.113 63.264 63.200 -0.082 0.000 0.823 34 S HN 0.002 nan 8.310 nan 0.000 0.469 35 R N 1.154 121.546 120.500 -0.181 0.000 2.062 35 R HA 0.026 4.365 4.340 -0.001 0.000 0.229 35 R C 2.557 178.797 176.300 -0.099 0.000 1.128 35 R CA 1.876 57.920 56.100 -0.092 0.000 0.960 35 R CB -1.517 28.752 30.300 -0.052 0.000 0.855 35 R HN 0.708 nan 8.270 nan 0.000 0.432 36 T N -1.837 112.629 114.554 -0.147 0.000 2.950 36 T HA -0.230 4.119 4.350 -0.001 0.000 0.264 36 T C 0.876 175.536 174.700 -0.067 0.000 1.133 36 T CA 1.518 63.544 62.100 -0.123 0.000 1.127 36 T CB -0.113 68.672 68.868 -0.137 0.000 0.792 36 T HN 0.130 nan 8.240 nan 0.000 0.570 37 Q N -0.391 119.383 119.800 -0.045 0.000 2.118 37 Q HA 0.282 4.621 4.340 -0.001 0.000 0.416 37 Q C 0.948 176.953 176.000 0.009 0.000 0.461 37 Q CA -0.066 55.729 55.803 -0.013 0.000 1.085 37 Q CB -0.862 27.875 28.738 -0.002 0.000 0.770 37 Q HN 0.171 nan 8.270 nan 0.000 0.385 38 N N 0.237 118.952 118.700 0.025 0.000 2.314 38 N HA -0.201 4.538 4.740 -0.001 0.000 0.191 38 N C 1.368 176.909 175.510 0.051 0.000 1.007 38 N CA 1.197 54.267 53.050 0.033 0.000 0.883 38 N CB -0.245 38.261 38.487 0.030 0.000 0.969 38 N HN 0.580 nan 8.380 nan 0.000 0.441 39 G N 1.559 110.403 108.800 0.074 0.000 3.210 39 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.226 39 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.226 39 G C 0.495 175.465 174.900 0.117 0.000 1.061 39 G CA 0.516 45.688 45.100 0.120 0.000 0.705 39 G HN 0.452 nan 8.290 nan 0.000 0.676 40 R N 0.587 121.128 120.500 0.068 0.000 2.638 40 R HA 0.154 4.493 4.340 -0.001 0.000 0.351 40 R C 0.372 176.713 176.300 0.067 0.000 0.871 40 R CA 0.875 57.009 56.100 0.057 0.000 1.091 40 R CB -0.363 29.957 30.300 0.033 0.000 0.900 40 R HN 0.316 nan 8.270 nan 0.000 0.405 41 S N 2.258 118.013 115.700 0.092 0.000 4.059 41 S HA -0.176 4.293 4.470 -0.001 0.000 0.332 41 S C 0.050 174.735 174.600 0.143 0.000 1.053 41 S CA 0.195 58.453 58.200 0.096 0.000 0.932 41 S CB -1.662 61.568 63.200 0.051 0.000 0.849 41 S HN 0.750 nan 8.310 nan 0.000 0.511 42 F N 1.846 121.808 119.950 0.020 0.000 2.316 42 F HA -0.250 4.276 4.527 -0.001 0.000 0.142 42 F C 0.688 176.512 175.800 0.041 0.000 1.101 42 F CA 0.948 58.972 58.000 0.040 0.000 0.754 42 F CB -0.633 38.382 39.000 0.025 0.000 0.582 42 F HN 0.525 nan 8.300 nan 0.000 0.801 43 Q N 2.965 122.690 119.800 -0.126 0.000 2.313 43 Q HA 0.059 4.398 4.340 -0.001 0.000 0.266 43 Q C 0.696 176.405 176.000 -0.485 0.000 0.989 43 Q CA -0.076 55.577 55.803 -0.250 0.000 0.890 43 Q CB 0.596 29.272 28.738 -0.103 0.000 1.200 43 Q HN 0.640 nan 8.270 nan 0.000 0.396 44 R N 0.781 120.918 120.500 -0.605 0.000 2.565 44 R HA 0.273 4.612 4.340 -0.001 0.000 0.286 44 R C 0.132 176.096 176.300 -0.560 0.000 1.256 44 R CA -0.184 55.441 56.100 -0.791 0.000 1.238 44 R CB 0.465 30.331 30.300 -0.724 0.000 1.153 44 R HN 0.541 nan 8.270 nan 0.000 0.553 45 T N 0.812 115.005 114.554 -0.602 0.000 5.269 45 T HA 0.031 4.380 4.350 -0.001 0.000 0.323 45 T C 1.159 175.712 174.700 -0.246 0.000 0.952 45 T CA 0.256 62.139 62.100 -0.361 0.000 0.434 45 T CB -0.391 68.345 68.868 -0.220 0.000 0.604 45 T HN 0.666 nan 8.240 nan 0.000 0.349 46 G N 2.181 110.840 108.800 -0.235 0.000 2.653 46 G HA2 0.268 4.228 3.960 -0.001 0.000 0.212 46 G HA3 0.268 4.228 3.960 -0.001 0.000 0.212 46 G C 0.761 175.681 174.900 0.033 0.000 1.138 46 G CA 1.394 46.517 45.100 0.038 0.000 0.782 46 G HN 1.779 nan 8.290 nan 0.000 0.535 47 T N -3.611 110.914 114.554 -0.048 0.000 0.541 47 T HA -0.176 4.173 4.350 -0.001 0.000 0.774 47 T C 0.451 175.172 174.700 0.035 0.000 0.992 47 T CA 0.396 62.484 62.100 -0.020 0.000 4.077 47 T CB -0.810 68.047 68.868 -0.019 0.000 2.303 47 T HN 1.567 nan 8.240 nan 0.000 0.398 48 L N 1.218 122.450 121.223 0.016 0.000 6.519 48 L HA -0.207 4.132 4.340 -0.001 0.000 0.053 48 L C 2.533 179.437 176.870 0.058 0.000 1.992 48 L CA 3.361 58.216 54.840 0.026 0.000 1.661 48 L CB -1.706 40.368 42.059 0.024 0.000 2.744 48 L HN 2.474 nan 8.230 nan 0.000 1.041 49 A N -1.182 121.672 122.820 0.057 0.000 2.131 49 A HA -0.290 4.030 4.320 -0.001 0.000 0.224 49 A C 1.736 179.409 177.584 0.149 0.000 1.172 49 A CA 2.905 54.980 52.037 0.063 0.000 0.672 49 A CB -0.846 18.172 19.000 0.029 0.000 0.815 49 A HN 0.672 nan 8.150 nan 0.000 0.477 50 F N -0.240 119.703 119.950 -0.010 0.000 2.343 50 F HA 0.159 4.685 4.527 -0.001 0.000 0.286 50 F C 2.029 177.842 175.800 0.022 0.000 1.057 50 F CA 1.019 59.026 58.000 0.011 0.000 1.365 50 F CB -0.693 38.303 39.000 -0.007 0.000 1.114 50 F HN 0.362 nan 8.300 nan 0.000 0.545 51 E N 0.062 120.322 120.200 0.099 0.000 2.072 51 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 51 E C 2.306 178.884 176.600 -0.038 0.000 0.985 51 E CA 0.953 57.325 56.400 -0.046 0.000 0.801 51 E CB -0.090 29.561 29.700 -0.082 0.000 0.750 51 E HN 0.252 nan 8.360 nan 0.000 0.452 52 R N 0.176 120.647 120.500 -0.048 0.000 2.092 52 R HA -0.100 4.239 4.340 -0.001 0.000 0.231 52 R C 2.278 178.456 176.300 -0.202 0.000 1.119 52 R CA 0.738 56.724 56.100 -0.189 0.000 0.970 52 R CB -0.027 30.198 30.300 -0.124 0.000 0.864 52 R HN 0.021 nan 8.270 nan 0.000 0.440 53 V N -0.480 119.447 119.914 0.022 0.000 2.283 53 V HA -0.236 3.883 4.120 -0.001 0.000 0.243 53 V C 1.778 177.971 176.094 0.165 0.000 1.039 53 V CA 1.617 63.993 62.300 0.126 0.000 1.016 53 V CB -0.583 31.357 31.823 0.195 0.000 0.650 53 V HN 0.320 nan 8.190 nan 0.000 0.449 54 Y N 1.534 121.908 120.300 0.123 0.000 2.151 54 Y HA -0.291 4.258 4.550 -0.001 0.000 0.284 54 Y C 2.607 178.479 175.900 -0.046 0.000 1.166 54 Y CA 2.207 60.359 58.100 0.086 0.000 1.163 54 Y CB -0.891 37.593 38.460 0.041 0.000 0.974 54 Y HN 0.265 nan 8.280 nan 0.000 0.511 55 T N 0.565 115.013 114.554 -0.178 0.000 2.622 55 T HA -0.225 4.124 4.350 -0.001 0.000 0.266 55 T C 2.170 176.706 174.700 -0.273 0.000 1.047 55 T CA 1.932 63.851 62.100 -0.303 0.000 1.159 55 T CB -0.981 67.695 68.868 -0.320 0.000 0.863 55 T HN 0.467 nan 8.240 nan 0.000 0.422 56 A N 2.431 125.046 122.820 -0.342 0.000 1.927 56 A HA -0.246 4.073 4.320 -0.001 0.000 0.220 56 A C 2.232 179.611 177.584 -0.343 0.000 1.185 56 A CA 2.200 54.153 52.037 -0.140 0.000 0.639 56 A CB -0.924 18.128 19.000 0.087 0.000 0.820 56 A HN 0.651 nan 8.150 nan 0.000 0.451 57 N N -0.937 117.530 118.700 -0.388 0.000 2.109 57 N HA -0.199 4.540 4.740 -0.001 0.000 0.188 57 N C 1.750 177.108 175.510 -0.253 0.000 1.034 57 N CA 1.656 54.452 53.050 -0.422 0.000 0.846 57 N CB -0.293 38.052 38.487 -0.237 0.000 1.010 57 N HN 0.383 nan 8.380 nan 0.000 0.425 58 Q N 0.692 120.298 119.800 -0.323 0.000 2.561 58 Q HA 0.024 4.364 4.340 -0.001 0.000 0.217 58 Q C 0.633 176.566 176.000 -0.112 0.000 0.980 58 Q CA 0.982 56.600 55.803 -0.308 0.000 0.927 58 Q CB -0.212 28.124 28.738 -0.670 0.000 0.980 58 Q HN 0.387 nan 8.270 nan 0.000 0.525 59 N N -2.200 116.465 118.700 -0.059 0.000 2.439 59 N HA 0.022 4.761 4.740 -0.001 0.000 0.176 59 N C 0.768 176.330 175.510 0.087 0.000 1.029 59 N CA 0.857 53.999 53.050 0.154 0.000 0.886 59 N CB -0.100 38.510 38.487 0.204 0.000 1.057 59 N HN 0.274 nan 8.380 nan 0.000 0.437 60 C N -0.387 118.890 119.300 -0.038 0.000 2.514 60 C HA 0.233 4.692 4.460 -0.001 0.000 0.271 60 C C 2.480 177.519 174.990 0.081 0.000 1.399 60 C CA -0.168 58.863 59.018 0.022 0.000 1.765 60 C CB -0.739 27.005 27.740 0.007 0.000 1.893 60 C HN 0.143 nan 8.230 nan 0.000 0.531 61 V N 1.920 121.856 119.914 0.037 0.000 2.548 61 V HA -0.124 3.996 4.120 -0.001 0.000 0.249 61 V C 1.800 177.982 176.094 0.147 0.000 1.055 61 V CA 2.007 64.351 62.300 0.072 0.000 1.065 61 V CB -0.499 31.341 31.823 0.029 0.000 0.681 61 V HN 0.511 nan 8.190 nan 0.000 0.462 62 D N 0.263 120.754 120.400 0.152 0.000 2.347 62 D HA 0.056 4.695 4.640 -0.001 0.000 0.213 62 D C 1.921 178.326 176.300 0.176 0.000 0.985 62 D CA 1.147 55.243 54.000 0.161 0.000 0.879 62 D CB 0.167 41.091 40.800 0.206 0.000 0.919 62 D HN 0.476 nan 8.370 nan 0.000 0.526 63 A N 0.154 123.127 122.820 0.255 0.000 1.887 63 A HA -0.088 4.231 4.320 -0.001 0.000 0.210 63 A C 1.972 179.823 177.584 0.445 0.000 1.221 63 A CA 0.224 52.496 52.037 0.393 0.000 0.635 63 A CB -0.900 18.494 19.000 0.657 0.000 0.881 63 A HN 0.070 nan 8.150 nan 0.000 0.456 64 Y N 1.767 122.227 120.300 0.267 0.000 2.064 64 Y HA -0.279 4.270 4.550 -0.001 0.000 0.262 64 Y C -0.411 175.569 175.900 0.133 0.000 1.243 64 Y CA 2.895 61.124 58.100 0.214 0.000 1.096 64 Y CB -1.465 37.053 38.460 0.096 0.000 0.915 64 Y HN 0.272 nan 8.280 nan 0.000 0.505 65 P HA -0.175 nan 4.420 nan 0.000 0.212 65 P C 1.539 178.821 177.300 -0.030 0.000 1.178 65 P CA 3.070 66.131 63.100 -0.064 0.000 0.915 65 P CB -0.487 31.226 31.700 0.022 0.000 0.788 66 T N -0.728 113.876 114.554 0.083 0.000 2.849 66 T HA -0.168 4.181 4.350 -0.001 0.000 0.270 66 T C 1.532 176.339 174.700 0.179 0.000 1.066 66 T CA 1.177 63.347 62.100 0.116 0.000 1.130 66 T CB -0.901 68.048 68.868 0.136 0.000 0.864 66 T HN 0.063 nan 8.240 nan 0.000 0.481 67 F N 2.104 122.078 119.950 0.040 0.000 2.094 67 F HA 0.124 4.650 4.527 -0.001 0.000 0.291 67 F C 1.828 177.563 175.800 -0.107 0.000 1.109 67 F CA 0.365 58.368 58.000 0.006 0.000 1.221 67 F CB -1.006 37.927 39.000 -0.111 0.000 1.014 67 F HN -0.055 nan 8.300 nan 0.000 0.473 68 L N 1.242 122.042 121.223 -0.704 0.000 2.089 68 L HA -0.191 4.148 4.340 -0.001 0.000 0.213 68 L C 2.726 179.443 176.870 -0.254 0.000 1.079 68 L CA 1.843 56.244 54.840 -0.730 0.000 0.758 68 L CB -2.058 39.612 42.059 -0.648 0.000 0.891 68 L HN 0.373 nan 8.230 nan 0.000 0.433 69 A N -0.343 122.386 122.820 -0.152 0.000 1.852 69 A HA -0.265 4.054 4.320 -0.001 0.000 0.217 69 A C 2.335 179.900 177.584 -0.030 0.000 1.215 69 A CA 3.374 55.378 52.037 -0.055 0.000 0.641 69 A CB -1.321 17.668 19.000 -0.018 0.000 0.838 69 A HN 0.354 nan 8.150 nan 0.000 0.450 70 V N -1.507 118.405 119.914 -0.003 0.000 2.332 70 V HA -0.256 3.863 4.120 -0.001 0.000 0.248 70 V C 2.342 178.386 176.094 -0.084 0.000 1.055 70 V CA 1.970 64.268 62.300 -0.004 0.000 1.038 70 V CB -1.287 30.591 31.823 0.093 0.000 0.651 70 V HN 0.540 nan 8.190 nan 0.000 0.450 71 L N -1.109 120.016 121.223 -0.164 0.000 1.997 71 L HA -0.227 4.112 4.340 -0.001 0.000 0.216 71 L C 2.418 179.040 176.870 -0.413 0.000 1.074 71 L CA 2.997 57.628 54.840 -0.348 0.000 0.763 71 L CB -0.384 41.255 42.059 -0.700 0.000 0.890 71 L HN 0.500 nan 8.230 nan 0.000 0.434 72 W N -0.224 120.937 121.300 -0.232 0.000 2.488 72 W HA -0.109 4.551 4.660 -0.001 0.000 0.304 72 W C 3.102 179.525 176.519 -0.159 0.000 1.175 72 W CA 1.266 58.499 57.345 -0.187 0.000 1.365 72 W CB -0.824 28.518 29.460 -0.195 0.000 1.131 72 W HN 0.295 nan 8.180 nan 0.000 0.520 73 S N 0.651 116.394 115.700 0.071 0.000 2.387 73 S HA -0.253 4.216 4.470 -0.001 0.000 0.230 73 S C 1.897 176.451 174.600 -0.076 0.000 1.035 73 S CA 1.630 59.814 58.200 -0.027 0.000 1.014 73 S CB -0.931 62.224 63.200 -0.074 0.000 0.836 73 S HN 0.156 nan 8.310 nan 0.000 0.466 74 A N 1.783 124.539 122.820 -0.107 0.000 1.872 74 A HA 0.314 4.633 4.320 -0.001 0.000 0.214 74 A C 2.471 179.981 177.584 -0.123 0.000 1.187 74 A CA 1.328 53.282 52.037 -0.139 0.000 0.614 74 A CB -1.712 17.167 19.000 -0.201 0.000 0.826 74 A HN 0.699 nan 8.150 nan 0.000 0.442 75 G N -0.911 107.802 108.800 -0.146 0.000 2.471 75 G HA2 0.024 3.983 3.960 -0.001 0.000 0.219 75 G HA3 0.024 3.983 3.960 -0.001 0.000 0.219 75 G C 1.257 176.122 174.900 -0.057 0.000 1.125 75 G CA 1.027 46.046 45.100 -0.135 0.000 0.775 75 G HN 0.315 nan 8.290 nan 0.000 0.548 76 L N -0.367 120.845 121.223 -0.017 0.000 2.185 76 L HA 0.312 4.652 4.340 -0.001 0.000 0.198 76 L C 2.577 179.428 176.870 -0.032 0.000 1.079 76 L CA 0.549 55.392 54.840 0.005 0.000 0.780 76 L CB -1.356 40.724 42.059 0.036 0.000 0.955 76 L HN 0.050 nan 8.230 nan 0.000 0.462 77 L N -0.240 120.949 121.223 -0.056 0.000 2.349 77 L HA -0.116 4.223 4.340 -0.001 0.000 0.220 77 L C 0.841 177.684 176.870 -0.045 0.000 1.130 77 L CA 0.631 55.426 54.840 -0.074 0.000 0.791 77 L CB -0.891 41.105 42.059 -0.106 0.000 0.918 77 L HN 0.620 nan 8.230 nan 0.000 0.444 78 C N -4.651 114.627 119.300 -0.036 0.000 3.193 78 C HA 0.450 4.910 4.460 -0.001 0.000 0.443 78 C C 0.760 175.740 174.990 -0.017 0.000 0.949 78 C CA -0.512 58.497 59.018 -0.015 0.000 1.110 78 C CB 0.848 28.592 27.740 0.006 0.000 1.558 78 C HN 0.347 nan 8.230 nan 0.000 0.643 79 S N 1.257 116.954 115.700 -0.005 0.000 1.586 79 S HA -0.332 4.137 4.470 -0.001 0.000 0.250 79 S C 1.120 175.709 174.600 -0.019 0.000 0.736 79 S CA 1.912 60.110 58.200 -0.002 0.000 1.433 79 S CB -1.730 61.481 63.200 0.019 0.000 1.058 79 S HN 2.058 nan 8.310 nan 0.000 0.494 80 Q N -1.018 118.753 119.800 -0.049 0.000 2.277 80 Q HA -0.318 4.021 4.340 -0.001 0.000 0.185 80 Q C 1.433 177.395 176.000 -0.063 0.000 2.894 80 Q CA 3.101 58.859 55.803 -0.074 0.000 0.247 80 Q CB -1.901 26.808 28.738 -0.048 0.000 0.351 80 Q HN 1.360 nan 8.270 nan 0.000 0.392 81 V N 1.693 121.592 119.914 -0.025 0.000 2.282 81 V HA -0.166 3.953 4.120 -0.001 0.000 0.249 81 V C -0.941 175.178 176.094 0.041 0.000 1.057 81 V CA 2.876 65.178 62.300 0.003 0.000 1.032 81 V CB -1.304 30.523 31.823 0.006 0.000 0.645 81 V HN 0.404 nan 8.190 nan 0.000 0.447 82 P HA -0.027 nan 4.420 nan 0.000 0.214 82 P C 2.017 179.371 177.300 0.091 0.000 1.162 82 P CA 2.375 65.545 63.100 0.116 0.000 0.879 82 P CB -0.435 31.357 31.700 0.153 0.000 0.786 83 A N 0.343 123.130 122.820 -0.055 0.000 1.873 83 A HA -0.213 4.106 4.320 -0.001 0.000 0.218 83 A C 2.381 179.890 177.584 -0.124 0.000 1.193 83 A CA 2.628 54.559 52.037 -0.176 0.000 0.629 83 A CB -1.765 17.104 19.000 -0.219 0.000 0.826 83 A HN 0.188 nan 8.150 nan 0.000 0.447 84 A N -1.330 121.422 122.820 -0.113 0.000 1.917 84 A HA -0.130 4.190 4.320 -0.001 0.000 0.219 84 A C 2.094 179.663 177.584 -0.026 0.000 1.182 84 A CA 1.901 53.864 52.037 -0.123 0.000 0.633 84 A CB -0.730 18.205 19.000 -0.109 0.000 0.819 84 A HN 0.849 nan 8.150 nan 0.000 0.448 85 F N 0.696 120.602 119.950 -0.074 0.000 2.163 85 F HA 0.114 4.640 4.527 -0.001 0.000 0.297 85 F C 2.480 178.265 175.800 -0.025 0.000 1.094 85 F CA 1.005 58.979 58.000 -0.043 0.000 1.290 85 F CB -0.537 38.464 39.000 0.002 0.000 1.017 85 F HN 0.240 nan 8.300 nan 0.000 0.483 86 A N 0.668 123.651 122.820 0.271 0.000 1.917 86 A HA -0.131 4.188 4.320 -0.001 0.000 0.219 86 A C 2.480 180.060 177.584 -0.008 0.000 1.182 86 A CA 1.904 54.049 52.037 0.180 0.000 0.633 86 A CB -1.897 17.161 19.000 0.096 0.000 0.819 86 A HN 0.538 nan 8.150 nan 0.000 0.448 87 G N -0.662 108.136 108.800 -0.003 0.000 2.432 87 G HA2 0.011 3.970 3.960 -0.001 0.000 0.219 87 G HA3 0.011 3.970 3.960 -0.001 0.000 0.219 87 G C 0.941 175.819 174.900 -0.036 0.000 1.135 87 G CA 0.729 45.895 45.100 0.109 0.000 0.767 87 G HN 0.449 nan 8.290 nan 0.000 0.550 91 L N 0.970 122.237 121.223 0.073 0.000 2.137 91 L HA -0.188 4.152 4.340 -0.001 0.000 0.213 91 L C 2.108 179.195 176.870 0.362 0.000 1.085 91 L CA 1.933 56.861 54.840 0.148 0.000 0.760 91 L CB -1.476 40.593 42.059 0.018 0.000 0.893 91 L HN 0.291 nan 8.230 nan 0.000 0.434 92 F N -0.844 119.170 119.950 0.107 0.000 2.118 92 F HA -0.066 4.461 4.527 -0.001 0.000 0.293 92 F C 2.480 178.359 175.800 0.132 0.000 1.102 92 F CA 0.883 58.947 58.000 0.106 0.000 1.247 92 F CB -1.399 37.623 39.000 0.037 0.000 1.017 92 F HN -0.106 nan 8.300 nan 0.000 0.475 93 V N 0.172 120.243 119.914 0.261 0.000 2.392 93 V HA -0.257 3.862 4.120 -0.001 0.000 0.249 93 V C 2.576 178.866 176.094 0.327 0.000 1.059 93 V CA 1.627 64.020 62.300 0.154 0.000 1.051 93 V CB -0.819 30.943 31.823 -0.102 0.000 0.658 93 V HN 0.236 nan 8.190 nan 0.000 0.455 94 R N -0.234 120.510 120.500 0.407 0.000 2.073 94 R HA -0.188 4.151 4.340 -0.001 0.000 0.234 94 R C 2.493 179.209 176.300 0.694 0.000 1.134 94 R CA 1.874 58.416 56.100 0.737 0.000 0.952 94 R CB -0.368 30.360 30.300 0.714 0.000 0.850 94 R HN 0.488 nan 8.270 nan 0.000 0.433 95 Q N 1.096 121.251 119.800 0.591 0.000 2.030 95 Q HA -0.160 4.179 4.340 -0.001 0.000 0.204 95 Q C 1.769 177.958 176.000 0.315 0.000 0.986 95 Q CA 1.860 57.960 55.803 0.495 0.000 0.843 95 Q CB -0.161 28.825 28.738 0.413 0.000 0.904 95 Q HN -0.037 nan 8.270 nan 0.000 0.420 96 K N -0.509 120.059 120.400 0.280 0.000 2.103 96 K HA -0.148 4.171 4.320 -0.001 0.000 0.207 96 K C 1.914 178.674 176.600 0.268 0.000 1.048 96 K CA 1.330 57.741 56.287 0.206 0.000 0.930 96 K CB -0.935 31.665 32.500 0.166 0.000 0.716 96 K HN 0.341 nan 8.250 nan 0.000 0.444 97 Y N 0.455 120.884 120.300 0.216 0.000 2.092 97 Y HA -0.184 4.365 4.550 -0.001 0.000 0.282 97 Y C 2.038 178.062 175.900 0.206 0.000 1.126 97 Y CA 1.048 59.260 58.100 0.186 0.000 1.111 97 Y CB -1.039 37.591 38.460 0.284 0.000 0.987 97 Y HN 0.076 nan 8.280 nan 0.000 0.489 98 F N 0.448 120.284 119.950 -0.190 0.000 2.091 98 F HA -0.224 4.302 4.527 -0.001 0.000 0.299 98 F C 2.396 178.049 175.800 -0.244 0.000 1.103 98 F CA 1.690 59.424 58.000 -0.443 0.000 1.228 98 F CB -1.193 37.338 39.000 -0.782 0.000 0.984 98 F HN -0.002 nan 8.300 nan 0.000 0.477 99 V N 0.329 120.135 119.914 -0.180 0.000 2.261 99 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 99 V C 2.753 178.813 176.094 -0.056 0.000 1.047 99 V CA 2.121 64.286 62.300 -0.224 0.000 1.015 99 V CB -1.482 30.288 31.823 -0.090 0.000 0.642 99 V HN 0.503 nan 8.190 nan 0.000 0.446 100 G N -2.129 106.708 108.800 0.061 0.000 2.516 100 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.221 100 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.221 100 G C 1.220 176.220 174.900 0.167 0.000 1.107 100 G CA 0.475 45.636 45.100 0.102 0.000 0.747 100 G HN 0.542 nan 8.290 nan 0.000 0.567 101 Y N 1.023 121.338 120.300 0.025 0.000 2.547 101 Y HA 0.336 4.886 4.550 -0.001 0.000 0.325 101 Y C 1.760 177.647 175.900 -0.020 0.000 1.165 101 Y CA -1.537 56.581 58.100 0.030 0.000 1.300 101 Y CB -0.412 38.053 38.460 0.007 0.000 1.126 101 Y HN 0.063 nan 8.280 nan 0.000 0.513 102 L N -1.181 120.101 121.223 0.098 0.000 1.925 102 L HA 0.095 4.435 4.340 -0.001 0.000 0.215 102 L C 1.253 178.135 176.870 0.019 0.000 1.082 102 L CA 2.176 57.014 54.840 -0.004 0.000 0.764 102 L CB -0.497 41.544 42.059 -0.029 0.000 0.887 102 L HN 0.434 nan 8.230 nan 0.000 0.432 103 G N -2.556 106.270 108.800 0.044 0.000 2.564 103 G HA2 0.083 4.042 3.960 -0.001 0.000 0.139 103 G HA3 0.083 4.042 3.960 -0.001 0.000 0.139 103 G C -0.676 174.246 174.900 0.037 0.000 1.147 103 G CA 0.092 45.216 45.100 0.040 0.000 1.031 103 G HN 0.163 nan 8.290 nan 0.000 0.482 104 E N -0.181 120.033 120.200 0.023 0.000 2.868 104 E HA -0.124 4.225 4.350 -0.001 0.000 0.278 104 E C 0.893 177.508 176.600 0.024 0.000 1.009 104 E CA 1.357 57.768 56.400 0.019 0.000 0.856 104 E CB -0.767 28.942 29.700 0.016 0.000 1.428 104 E HN 0.866 nan 8.360 nan 0.000 0.423 105 R N -2.391 118.126 120.500 0.029 0.000 4.101 105 R HA -0.148 4.191 4.340 -0.001 0.000 0.334 105 R C -0.197 176.128 176.300 0.042 0.000 0.241 105 R CA 1.329 57.448 56.100 0.031 0.000 1.103 105 R CB -1.928 28.385 30.300 0.022 0.000 1.122 105 R HN 0.631 nan 8.270 nan 0.000 0.500 106 T N 0.797 115.373 114.554 0.036 0.000 0.541 106 T HA -0.202 4.147 4.350 -0.001 0.000 0.774 106 T C -0.201 174.531 174.700 0.053 0.000 0.992 106 T CA 1.278 63.400 62.100 0.037 0.000 4.077 106 T CB -0.379 68.508 68.868 0.033 0.000 2.303 106 T HN 0.457 nan 8.240 nan 0.000 0.398 107 Q N 1.482 121.309 119.800 0.045 0.000 2.430 107 Q HA 0.271 4.610 4.340 -0.001 0.000 0.263 107 Q C 0.762 176.799 176.000 0.061 0.000 1.319 107 Q CA 0.190 56.025 55.803 0.052 0.000 0.926 107 Q CB -0.248 28.508 28.738 0.030 0.000 1.522 107 Q HN 0.699 nan 8.270 nan 0.000 0.506 108 S N 1.390 117.159 115.700 0.115 0.000 2.414 108 S HA 0.102 4.571 4.470 -0.001 0.000 0.290 108 S C 0.401 175.016 174.600 0.025 0.000 1.160 108 S CA -0.542 57.746 58.200 0.145 0.000 1.069 108 S CB 0.410 63.775 63.200 0.276 0.000 1.012 108 S HN 0.650 nan 8.310 nan 0.000 0.510 109 T N 3.325 117.838 114.554 -0.070 0.000 3.538 109 T HA -0.112 4.238 4.350 -0.001 0.000 0.385 109 T C -1.541 172.943 174.700 -0.361 0.000 0.766 109 T CA 0.751 62.724 62.100 -0.212 0.000 1.906 109 T CB -2.308 66.478 68.868 -0.138 0.000 1.760 109 T HN 0.605 nan 8.240 nan 0.000 0.678 110 P HA -0.140 nan 4.420 nan 0.000 0.221 110 P C 1.289 178.537 177.300 -0.086 0.000 1.153 110 P CA 1.811 64.869 63.100 -0.070 0.000 0.858 110 P CB -0.319 31.369 31.700 -0.019 0.000 0.783 111 G N -1.337 107.369 108.800 -0.156 0.000 2.265 111 G HA2 -0.133 3.826 3.960 -0.001 0.000 0.240 111 G HA3 -0.133 3.826 3.960 -0.001 0.000 0.240 111 G C 0.273 175.119 174.900 -0.088 0.000 1.270 111 G CA -0.181 44.833 45.100 -0.144 0.000 0.901 111 G HN 0.078 nan 8.290 nan 0.000 0.507 112 Y N 3.506 123.738 120.300 -0.113 0.000 2.314 112 Y HA 0.072 4.622 4.550 -0.001 0.000 0.294 112 Y C 1.530 177.367 175.900 -0.104 0.000 1.119 112 Y CA -0.003 58.072 58.100 -0.040 0.000 1.179 112 Y CB -0.025 38.437 38.460 0.004 0.000 1.025 112 Y HN 0.520 nan 8.280 nan 0.000 0.541 113 I N -1.413 119.115 120.570 -0.069 0.000 3.562 113 I HA 0.246 4.415 4.170 -0.001 0.000 0.285 113 I C 0.492 176.625 176.117 0.026 0.000 1.211 113 I CA -0.154 61.125 61.300 -0.035 0.000 0.887 113 I CB 0.736 38.717 38.000 -0.033 0.000 1.581 113 I HN 0.219 nan 8.210 nan 0.000 0.735 114 F N -1.372 118.393 119.950 -0.308 0.000 1.713 114 F HA 0.277 4.803 4.527 -0.001 0.000 0.255 114 F C 1.570 177.187 175.800 -0.304 0.000 1.240 114 F CA 0.066 57.844 58.000 -0.371 0.000 1.298 114 F CB -1.655 37.030 39.000 -0.524 0.000 1.971 114 F HN 0.474 nan 8.300 nan 0.000 0.169 115 G N 1.763 109.864 108.800 -1.165 0.000 2.491 115 G HA2 -0.145 3.814 3.960 -0.001 0.000 0.218 115 G HA3 -0.145 3.814 3.960 -0.001 0.000 0.218 115 G C 1.123 175.728 174.900 -0.491 0.000 1.180 115 G CA 2.380 46.822 45.100 -1.097 0.000 0.774 115 G HN 0.657 nan 8.290 nan 0.000 0.562 116 K N -1.340 118.867 120.400 -0.321 0.000 3.138 116 K HA -0.417 3.902 4.320 -0.001 0.000 0.187 116 K C 1.992 178.518 176.600 -0.124 0.000 0.767 116 K CA 2.004 58.191 56.287 -0.166 0.000 0.521 116 K CB -1.110 31.314 32.500 -0.128 0.000 0.757 116 K HN 0.260 nan 8.250 nan 0.000 0.792 117 R N 0.940 121.382 120.500 -0.096 0.000 2.159 117 R HA -0.154 4.185 4.340 -0.001 0.000 0.252 117 R C 2.518 178.837 176.300 0.030 0.000 1.144 117 R CA 2.404 58.486 56.100 -0.031 0.000 0.961 117 R CB -0.386 29.894 30.300 -0.033 0.000 0.877 117 R HN 0.433 nan 8.270 nan 0.000 0.444 118 I N 0.879 121.425 120.570 -0.041 0.000 2.118 118 I HA -0.312 3.857 4.170 -0.001 0.000 0.241 118 I C 2.184 178.344 176.117 0.072 0.000 1.070 118 I CA 1.468 62.779 61.300 0.018 0.000 1.327 118 I CB -0.245 37.661 38.000 -0.157 0.000 1.034 118 I HN 0.321 nan 8.210 nan 0.000 0.405 119 I N -0.668 119.912 120.570 0.016 0.000 2.546 119 I HA -0.210 3.959 4.170 -0.001 0.000 0.255 119 I C 2.343 178.536 176.117 0.127 0.000 1.163 119 I CA 1.336 62.702 61.300 0.109 0.000 1.457 119 I CB -1.245 36.836 38.000 0.134 0.000 1.092 119 I HN 0.275 nan 8.210 nan 0.000 0.434 120 L N 1.141 122.413 121.223 0.081 0.000 2.046 120 L HA -0.216 4.123 4.340 -0.001 0.000 0.208 120 L C 2.630 179.637 176.870 0.228 0.000 1.077 120 L CA 2.142 57.027 54.840 0.075 0.000 0.747 120 L CB -0.968 41.099 42.059 0.013 0.000 0.896 120 L HN 0.283 nan 8.230 nan 0.000 0.432 121 F N 0.699 120.688 119.950 0.065 0.000 2.075 121 F HA -0.215 4.311 4.527 -0.001 0.000 0.297 121 F C 2.281 178.149 175.800 0.114 0.000 1.113 121 F CA 1.277 59.324 58.000 0.078 0.000 1.218 121 F CB -0.907 38.124 39.000 0.053 0.000 0.984 121 F HN 0.005 nan 8.300 nan 0.000 0.472 122 L N -0.004 121.102 121.223 -0.194 0.000 2.081 122 L HA -0.251 4.088 4.340 -0.001 0.000 0.212 122 L C 2.483 179.329 176.870 -0.040 0.000 1.080 122 L CA 1.818 56.487 54.840 -0.285 0.000 0.754 122 L CB -2.018 39.971 42.059 -0.118 0.000 0.893 122 L HN 0.339 nan 8.230 nan 0.000 0.433 123 F N -0.314 119.611 119.950 -0.041 0.000 2.146 123 F HA -0.135 4.391 4.527 -0.001 0.000 0.298 123 F C 1.397 177.199 175.800 0.004 0.000 1.096 123 F CA 0.309 58.303 58.000 -0.010 0.000 1.275 123 F CB -0.017 38.992 39.000 0.014 0.000 1.008 123 F HN -0.090 nan 8.300 nan 0.000 0.480 127 V N 2.927 122.674 119.914 -0.279 0.000 3.026 127 V HA 0.067 4.186 4.120 -0.001 0.000 0.265 127 V C 1.887 177.954 176.094 -0.044 0.000 1.121 127 V CA 1.963 64.136 62.300 -0.210 0.000 1.142 127 V CB -0.692 31.008 31.823 -0.205 0.000 0.730 127 V HN 0.578 nan 8.190 nan 0.000 0.503 128 A N 0.324 123.141 122.820 -0.005 0.000 1.833 128 A HA 0.142 4.462 4.320 -0.001 0.000 0.215 128 A C 2.410 180.082 177.584 0.146 0.000 1.275 128 A CA 1.249 53.340 52.037 0.090 0.000 0.602 128 A CB -1.666 17.382 19.000 0.079 0.000 0.929 128 A HN 0.571 nan 8.150 nan 0.000 0.462 129 G N -0.200 108.635 108.800 0.058 0.000 2.503 129 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.221 129 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.221 129 G C 1.419 176.316 174.900 -0.005 0.000 1.131 129 G CA 1.171 46.288 45.100 0.028 0.000 0.756 129 G HN 0.358 nan 8.290 nan 0.000 0.572 130 I N 0.297 120.829 120.570 -0.064 0.000 2.315 130 I HA -0.148 4.021 4.170 -0.001 0.000 0.251 130 I C 2.360 178.377 176.117 -0.166 0.000 1.125 130 I CA 1.396 62.592 61.300 -0.173 0.000 1.392 130 I CB -0.551 37.322 38.000 -0.210 0.000 1.065 130 I HN 0.343 nan 8.210 nan 0.000 0.424 131 F N 2.015 121.863 119.950 -0.170 0.000 2.188 131 F HA -0.073 4.453 4.527 -0.001 0.000 0.289 131 F C 2.250 178.014 175.800 -0.061 0.000 1.082 131 F CA 1.346 59.270 58.000 -0.126 0.000 1.282 131 F CB -1.058 37.902 39.000 -0.067 0.000 1.060 131 F HN 0.125 nan 8.300 nan 0.000 0.493 132 N N 0.287 118.748 118.700 -0.399 0.000 2.334 132 N HA -0.324 4.415 4.740 -0.001 0.000 0.187 132 N C 1.925 177.228 175.510 -0.344 0.000 1.016 132 N CA 1.838 54.573 53.050 -0.525 0.000 0.879 132 N CB -0.919 37.520 38.487 -0.079 0.000 0.965 132 N HN 0.652 nan 8.380 nan 0.000 0.438 133 Y N 0.433 120.557 120.300 -0.294 0.000 2.163 133 Y HA -0.148 4.401 4.550 -0.001 0.000 0.288 133 Y C 1.872 177.697 175.900 -0.125 0.000 1.136 133 Y CA 1.299 59.284 58.100 -0.191 0.000 1.147 133 Y CB -0.733 37.620 38.460 -0.179 0.000 0.987 133 Y HN -0.106 nan 8.280 nan 0.000 0.509 134 Y N 0.692 120.714 120.300 -0.464 0.000 2.384 134 Y HA -0.228 4.321 4.550 -0.001 0.000 0.289 134 Y C 2.337 177.618 175.900 -1.032 0.000 1.152 134 Y CA 0.624 58.291 58.100 -0.722 0.000 1.258 134 Y CB -0.563 37.617 38.460 -0.466 0.000 0.979 134 Y HN 0.288 nan 8.280 nan 0.000 0.549 135 L N -0.809 119.996 121.223 -0.696 0.000 2.022 135 L HA -0.168 4.171 4.340 -0.001 0.000 0.204 135 L C 2.126 178.706 176.870 -0.484 0.000 1.076 135 L CA 1.290 55.706 54.840 -0.706 0.000 0.749 135 L CB -1.067 40.646 42.059 -0.576 0.000 0.903 135 L HN 0.116 nan 8.230 nan 0.000 0.439 136 I N -0.395 119.958 120.570 -0.362 0.000 2.761 136 I HA -0.320 3.849 4.170 -0.001 0.000 0.266 136 I C 2.260 178.261 176.117 -0.193 0.000 1.239 136 I CA 1.027 62.185 61.300 -0.237 0.000 1.451 136 I CB -0.428 37.460 38.000 -0.186 0.000 1.096 136 I HN 0.190 nan 8.210 nan 0.000 0.465 137 F N 0.746 120.372 119.950 -0.540 0.000 2.262 137 F HA 0.017 4.543 4.527 -0.001 0.000 0.292 137 F C 1.831 177.630 175.800 -0.001 0.000 1.081 137 F CA 1.086 58.835 58.000 -0.418 0.000 1.355 137 F CB -0.226 38.321 39.000 -0.755 0.000 1.069 137 F HN -0.091 nan 8.300 nan 0.000 0.506 138 F N -0.400 119.259 119.950 -0.484 0.000 2.287 138 F HA 0.107 4.633 4.527 -0.001 0.000 0.276 138 F C 2.170 177.946 175.800 -0.039 0.000 1.047 138 F CA 0.524 58.251 58.000 -0.455 0.000 1.194 138 F CB -1.779 36.825 39.000 -0.660 0.000 1.118 138 F HN -0.196 nan 8.300 nan 0.000 0.556 139 F N 0.612 120.577 119.950 0.026 0.000 2.710 139 F HA 0.251 4.777 4.527 -0.001 0.000 0.298 139 F C 2.451 178.188 175.800 -0.105 0.000 1.137 139 F CA 0.182 58.166 58.000 -0.028 0.000 1.444 139 F CB -2.081 36.907 39.000 -0.020 0.000 1.111 139 F HN 0.010 nan 8.300 nan 0.000 0.580 140 G N -0.101 108.693 108.800 -0.010 0.000 2.408 140 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.217 140 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.217 140 G C 1.608 176.310 174.900 -0.330 0.000 1.150 140 G CA 1.137 46.149 45.100 -0.147 0.000 0.776 140 G HN 0.460 nan 8.290 nan 0.000 0.542 141 S N -0.309 115.255 115.700 -0.225 0.000 3.145 141 S HA 0.233 4.702 4.470 -0.001 0.000 0.174 141 S C 1.107 175.614 174.600 -0.156 0.000 0.981 141 S CA 1.055 59.064 58.200 -0.319 0.000 1.620 141 S CB 0.016 63.190 63.200 -0.044 0.000 0.569 141 S HN 0.209 nan 8.310 nan 0.000 0.523 142 D N 1.362 121.826 120.400 0.105 0.000 4.435 142 D HA -0.290 4.349 4.640 -0.001 0.000 0.235 142 D C 0.785 177.362 176.300 0.461 0.000 0.580 142 D CA 2.787 56.909 54.000 0.202 0.000 1.063 142 D CB -1.595 39.301 40.800 0.159 0.000 0.562 142 D HN 1.214 nan 8.370 nan 0.000 0.392 143 F N 0.334 120.259 119.950 -0.042 0.000 2.814 143 F HA -0.236 4.291 4.527 -0.001 0.000 0.217 143 F C 0.008 175.696 175.800 -0.188 0.000 1.050 143 F CA 0.970 58.919 58.000 -0.086 0.000 0.764 143 F CB -2.381 36.590 39.000 -0.048 0.000 0.634 143 F HN 0.123 nan 8.300 nan 0.000 0.772 144 E N 2.899 122.969 120.200 -0.217 0.000 2.752 144 E HA -0.089 4.260 4.350 -0.001 0.000 0.241 144 E C 0.473 176.463 176.600 -1.018 0.000 1.016 144 E CA 0.543 56.499 56.400 -0.739 0.000 0.952 144 E CB -0.477 28.651 29.700 -0.952 0.000 0.921 144 E HN 0.733 nan 8.360 nan 0.000 0.515 145 N N 4.617 122.826 118.700 -0.819 0.000 3.271 145 N HA 0.031 4.770 4.740 -0.001 0.000 0.303 145 N C -0.633 174.654 175.510 -0.372 0.000 1.415 145 N CA -0.329 52.398 53.050 -0.539 0.000 1.159 145 N CB 0.092 38.292 38.487 -0.478 0.000 1.432 145 N HN 0.310 nan 8.380 nan 0.000 0.521 146 Y N 0.754 120.993 120.300 -0.100 0.000 3.301 146 Y HA 0.068 4.617 4.550 -0.001 0.000 0.363 146 Y C 0.778 176.642 175.900 -0.059 0.000 1.006 146 Y CA -0.530 57.529 58.100 -0.068 0.000 2.097 146 Y CB -1.138 37.293 38.460 -0.048 0.000 2.326 146 Y HN 0.328 nan 8.280 nan 0.000 0.399 147 I N 1.599 122.175 120.570 0.010 0.000 2.933 147 I HA 0.001 4.171 4.170 -0.001 0.000 0.308 147 I C 1.154 177.282 176.117 0.019 0.000 1.122 147 I CA 0.039 61.339 61.300 0.000 0.000 2.449 147 I CB -0.887 37.089 38.000 -0.040 0.000 1.646 147 I HN 0.491 nan 8.210 nan 0.000 1.133 148 A N 0.000 122.844 122.820 0.041 0.000 2.254 148 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 148 A CA 0.000 52.053 52.037 0.028 0.000 0.836 148 A CB 0.000 19.017 19.000 0.027 0.000 0.831 148 A HN 0.000 nan 8.150 nan 0.000 0.486