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 3gas_1_B DATA FIRST_RESID 2 DATA SEQUENCE LNRIIEHXNA HHVEDXKGLL KKFGQVHHAE NVAFKSVDSQ GIVIGYNNNQ DATA SEQUENCE TLRIEFNHEV KDPKDYKNAT IELCQSVEKT HDLKGVEEEV KAFKEGFDSV DATA SEQUENCE CLATLHPNGH VVCSYAPLXS DGKQYYIYVS EVAEHFAGLK NNPHNVEVXF DATA SEQUENCE LEDESKAKSA ILRKRLRYKT NTRFIERGAE FDKAFDSFIE KTGGAGGIKT DATA SEQUENCE IRAXQDFHLI ALDFKEGRFV KGFGQAYDIL GDKIAYVGDK GNPHNFA 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 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.963 176.870 0.156 0.000 1.165 2 L CA 0.000 54.942 54.840 0.170 0.000 0.813 2 L CB 0.000 42.172 42.059 0.188 0.000 0.961 3 N N 0.432 119.200 118.700 0.113 0.000 2.069 3 N HA -0.181 4.559 4.740 0.001 0.000 0.191 3 N C 1.789 177.360 175.510 0.102 0.000 1.031 3 N CA 1.726 54.836 53.050 0.100 0.000 0.852 3 N CB 0.181 38.711 38.487 0.072 0.000 1.018 3 N HN 0.314 nan 8.380 nan 0.000 0.423 4 R N 0.385 120.938 120.500 0.089 0.000 2.075 4 R HA -0.028 4.313 4.340 0.001 0.000 0.232 4 R C 2.311 178.674 176.300 0.105 0.000 1.126 4 R CA 1.009 57.161 56.100 0.087 0.000 0.963 4 R CB -0.250 30.088 30.300 0.064 0.000 0.858 4 R HN 0.326 nan 8.270 nan 0.000 0.435 5 I N 0.846 121.472 120.570 0.092 0.000 2.163 5 I HA -0.309 3.862 4.170 0.001 0.000 0.243 5 I C 2.295 178.445 176.117 0.054 0.000 1.085 5 I CA 1.463 62.793 61.300 0.050 0.000 1.347 5 I CB -0.350 37.688 38.000 0.064 0.000 1.044 5 I HN 0.146 nan 8.210 nan 0.000 0.408 6 I N 0.474 121.150 120.570 0.176 0.000 2.163 6 I HA -0.284 3.887 4.170 0.001 0.000 0.243 6 I C 2.614 178.823 176.117 0.153 0.000 1.085 6 I CA 1.314 62.772 61.300 0.264 0.000 1.347 6 I CB -0.494 37.664 38.000 0.264 0.000 1.044 6 I HN 0.261 nan 8.210 nan 0.000 0.408 7 E N -0.002 120.270 120.200 0.120 0.000 2.051 7 E HA -0.185 4.166 4.350 0.001 0.000 0.192 7 E C 1.113 177.749 176.600 0.061 0.000 0.991 7 E CA 0.885 57.332 56.400 0.078 0.000 0.799 7 E CB -0.794 28.950 29.700 0.073 0.000 0.748 7 E HN 0.565 nan 8.360 nan 0.000 0.449 11 A N -0.065 122.602 122.820 -0.256 0.000 2.063 11 A HA 0.151 4.472 4.320 0.001 0.000 0.211 11 A C 0.996 178.150 177.584 -0.716 0.000 1.177 11 A CA 0.884 52.610 52.037 -0.519 0.000 0.759 11 A CB -0.134 18.428 19.000 -0.730 0.000 0.857 11 A HN 0.239 nan 8.150 nan 0.000 0.468 12 H N -2.287 116.621 119.070 -0.270 0.000 3.058 12 H HA 0.239 4.795 4.556 0.001 0.000 0.266 12 H C -0.173 174.786 175.328 -0.616 0.000 1.135 12 H CA 0.109 55.888 56.048 -0.448 0.000 1.174 12 H CB 0.448 29.821 29.762 -0.649 0.000 1.581 12 H HN 0.550 nan 8.280 nan 0.000 0.553 13 H N 0.304 119.390 119.070 0.027 0.000 2.777 13 H HA 0.176 4.733 4.556 0.001 0.000 0.244 13 H C 1.524 176.884 175.328 0.053 0.000 1.185 13 H CA 0.037 56.116 56.048 0.052 0.000 0.945 13 H CB 0.838 30.639 29.762 0.064 0.000 1.994 13 H HN 0.002 nan 8.280 nan 0.000 0.638 14 V N 0.559 120.529 119.914 0.095 0.000 2.343 14 V HA -0.190 3.930 4.120 0.001 0.000 0.247 14 V C 2.238 178.382 176.094 0.083 0.000 1.051 14 V CA 1.695 64.046 62.300 0.086 0.000 1.036 14 V CB 0.095 31.942 31.823 0.041 0.000 0.654 14 V HN 0.337 nan 8.190 nan 0.000 0.451 15 E N -0.150 120.091 120.200 0.068 0.000 2.152 15 E HA -0.067 4.283 4.350 0.001 0.000 0.192 15 E C 0.793 177.443 176.600 0.083 0.000 0.983 15 E CA 0.419 56.855 56.400 0.061 0.000 0.818 15 E CB -0.285 29.442 29.700 0.044 0.000 0.758 15 E HN 0.612 nan 8.360 nan 0.000 0.467 19 G N 1.981 110.796 108.800 0.025 0.000 2.402 19 G HA2 -0.169 3.791 3.960 0.001 0.000 0.216 19 G HA3 -0.169 3.791 3.960 0.001 0.000 0.216 19 G C 1.397 176.308 174.900 0.018 0.000 1.162 19 G CA 0.728 45.840 45.100 0.020 0.000 0.777 19 G HN 0.009 nan 8.290 nan 0.000 0.539 20 L N -0.151 121.120 121.223 0.081 0.000 2.056 20 L HA 0.043 4.384 4.340 0.001 0.000 0.207 20 L C 2.887 179.815 176.870 0.096 0.000 1.078 20 L CA 0.444 55.394 54.840 0.183 0.000 0.749 20 L CB -0.388 41.798 42.059 0.211 0.000 0.901 20 L HN 0.169 nan 8.230 nan 0.000 0.433 21 L N -0.091 121.118 121.223 -0.022 0.000 2.083 21 L HA -0.251 4.089 4.340 0.001 0.000 0.209 21 L C 2.711 179.453 176.870 -0.215 0.000 1.083 21 L CA 1.434 56.182 54.840 -0.154 0.000 0.752 21 L CB -0.417 41.477 42.059 -0.275 0.000 0.899 21 L HN 0.271 nan 8.230 nan 0.000 0.433 22 K N 0.535 120.813 120.400 -0.204 0.000 2.031 22 K HA -0.211 4.109 4.320 0.001 0.000 0.205 22 K C 2.260 178.712 176.600 -0.248 0.000 1.049 22 K CA 1.287 57.396 56.287 -0.296 0.000 0.939 22 K CB 0.062 32.458 32.500 -0.173 0.000 0.717 22 K HN 0.057 nan 8.250 nan 0.000 0.438 23 K N -0.458 119.817 120.400 -0.208 0.000 2.026 23 K HA -0.123 4.197 4.320 0.001 0.000 0.208 23 K C 1.617 177.950 176.600 -0.445 0.000 1.048 23 K CA 1.636 57.713 56.287 -0.350 0.000 0.929 23 K CB -0.065 32.127 32.500 -0.513 0.000 0.713 23 K HN 0.086 nan 8.250 nan 0.000 0.439 24 F N -1.013 118.902 119.950 -0.059 0.000 2.714 24 F HA 0.246 4.773 4.527 0.001 0.000 0.294 24 F C 1.968 177.713 175.800 -0.091 0.000 1.120 24 F CA 0.583 58.547 58.000 -0.061 0.000 1.398 24 F CB 0.632 39.598 39.000 -0.056 0.000 1.120 24 F HN 0.167 nan 8.300 nan 0.000 0.589 25 G N -1.877 106.925 108.800 0.004 0.000 3.228 25 G HA2 0.075 4.036 3.960 0.001 0.000 0.245 25 G HA3 0.075 4.036 3.960 0.001 0.000 0.245 25 G C 0.432 175.249 174.900 -0.138 0.000 1.051 25 G CA -0.017 45.047 45.100 -0.059 0.000 0.809 25 G HN -0.001 nan 8.290 nan 0.000 0.531 26 Q N -0.632 119.034 119.800 -0.223 0.000 2.481 26 Q HA -0.147 4.194 4.340 0.001 0.000 0.272 26 Q C 0.024 175.721 176.000 -0.505 0.000 1.157 26 Q CA 0.443 56.035 55.803 -0.352 0.000 0.935 26 Q CB -2.306 26.363 28.738 -0.114 0.000 1.338 26 Q HN 0.348 nan 8.270 nan 0.000 0.494 27 V N 1.959 121.573 119.914 -0.500 0.000 2.334 27 V HA 0.112 4.233 4.120 0.001 0.000 0.267 27 V C 1.458 177.240 176.094 -0.521 0.000 1.040 27 V CA -0.282 61.761 62.300 -0.428 0.000 0.866 27 V CB 0.999 32.505 31.823 -0.529 0.000 1.019 27 V HN 0.327 nan 8.190 nan 0.000 0.468 28 H N 3.002 121.945 119.070 -0.211 0.000 2.486 28 H HA 0.139 4.695 4.556 0.001 0.000 0.287 28 H C 0.194 175.153 175.328 -0.616 0.000 1.010 28 H CA 0.761 56.559 56.048 -0.416 0.000 1.324 28 H CB 0.489 29.950 29.762 -0.502 0.000 1.446 28 H HN 0.725 nan 8.280 nan 0.000 0.537 29 H N -0.096 119.022 119.070 0.081 0.000 2.423 29 H HA 0.519 5.076 4.556 0.001 0.000 0.237 29 H C -0.432 174.929 175.328 0.054 0.000 1.391 29 H CA -0.285 55.800 56.048 0.063 0.000 1.453 29 H CB 0.723 30.527 29.762 0.069 0.000 1.484 29 H HN 0.210 nan 8.280 nan 0.000 0.505 30 A N 2.037 124.896 122.820 0.065 0.000 2.309 30 A HA 0.509 4.830 4.320 0.001 0.000 0.298 30 A C 0.046 177.704 177.584 0.124 0.000 1.165 30 A CA -0.662 51.433 52.037 0.096 0.000 0.821 30 A CB 0.762 19.725 19.000 -0.063 0.000 1.102 30 A HN 0.458 nan 8.150 nan 0.000 0.500 31 E N 0.688 120.984 120.200 0.161 0.000 2.299 31 E HA 0.235 4.586 4.350 0.001 0.000 0.260 31 E C -0.346 176.326 176.600 0.120 0.000 0.944 31 E CA -0.984 55.486 56.400 0.116 0.000 0.815 31 E CB 0.782 30.538 29.700 0.093 0.000 1.252 31 E HN 0.745 nan 8.360 nan 0.000 0.418 32 N N -0.090 118.660 118.700 0.083 0.000 2.699 32 N HA -0.180 4.561 4.740 0.001 0.000 0.256 32 N C -1.300 174.269 175.510 0.098 0.000 0.993 32 N CA 0.246 53.340 53.050 0.072 0.000 0.759 32 N CB -1.035 37.482 38.487 0.050 0.000 0.906 32 N HN 0.194 nan 8.380 nan 0.000 0.541 33 V N 0.504 120.482 119.914 0.107 0.000 2.470 33 V HA 0.643 4.764 4.120 0.001 0.000 0.276 33 V C 0.926 177.087 176.094 0.112 0.000 1.040 33 V CA 0.359 62.735 62.300 0.125 0.000 1.008 33 V CB 0.595 32.480 31.823 0.104 0.000 0.990 33 V HN 0.568 nan 8.190 nan 0.000 0.477 34 A N 5.030 127.923 122.820 0.121 0.000 2.549 34 A HA 0.720 5.040 4.320 0.001 0.000 0.297 34 A C -1.060 176.619 177.584 0.158 0.000 1.061 34 A CA -0.611 51.505 52.037 0.132 0.000 0.690 34 A CB 1.124 20.179 19.000 0.092 0.000 1.287 34 A HN 0.617 nan 8.150 nan 0.000 0.402 35 F N 2.284 122.266 119.950 0.054 0.000 2.506 35 F HA 0.323 4.850 4.527 0.001 0.000 0.371 35 F C 1.191 177.013 175.800 0.036 0.000 1.078 35 F CA 0.369 58.399 58.000 0.051 0.000 1.195 35 F CB 0.870 39.912 39.000 0.070 0.000 1.099 35 F HN 0.600 nan 8.300 nan 0.000 0.548 36 K N 2.795 122.915 120.400 -0.467 0.000 2.214 36 K HA 0.163 4.484 4.320 0.001 0.000 0.201 36 K C 0.096 176.489 176.600 -0.345 0.000 1.049 36 K CA 0.940 57.050 56.287 -0.295 0.000 0.978 36 K CB -0.035 32.328 32.500 -0.228 0.000 0.842 36 K HN 0.677 nan 8.250 nan 0.000 0.474 37 S N -1.170 114.124 115.700 -0.676 0.000 2.636 37 S HA 0.478 4.948 4.470 0.001 0.000 0.266 37 S C -1.350 173.031 174.600 -0.364 0.000 1.147 37 S CA -0.930 57.062 58.200 -0.347 0.000 0.815 37 S CB 1.782 64.872 63.200 -0.182 0.000 1.119 37 S HN -0.093 nan 8.310 nan 0.000 0.470 38 V N 1.162 121.050 119.914 -0.043 0.000 2.932 38 V HA 0.839 4.960 4.120 0.001 0.000 0.307 38 V C -2.181 173.801 176.094 -0.187 0.000 1.147 38 V CA -0.053 62.232 62.300 -0.025 0.000 0.951 38 V CB 1.854 33.845 31.823 0.279 0.000 1.031 38 V HN 1.362 nan 8.190 nan 0.000 0.426 39 D N 2.111 122.299 120.400 -0.355 0.000 2.744 39 D HA 0.389 5.029 4.640 0.001 0.000 0.304 39 D C 0.848 176.807 176.300 -0.568 0.000 1.179 39 D CA 0.159 53.901 54.000 -0.430 0.000 1.024 39 D CB 1.455 42.147 40.800 -0.180 0.000 1.453 39 D HN 0.565 nan 8.370 nan 0.000 0.529 40 S N -1.182 114.341 115.700 -0.295 0.000 2.465 40 S HA -0.237 4.233 4.470 0.001 0.000 0.241 40 S C 1.159 175.788 174.600 0.048 0.000 1.000 40 S CA 1.112 59.285 58.200 -0.045 0.000 0.964 40 S CB -0.535 62.747 63.200 0.136 0.000 0.763 40 S HN 0.549 nan 8.310 nan 0.000 0.512 41 Q N 0.261 120.053 119.800 -0.014 0.000 2.246 41 Q HA 0.471 4.812 4.340 0.001 0.000 0.222 41 Q C 0.698 176.579 176.000 -0.199 0.000 0.851 41 Q CA 0.181 55.979 55.803 -0.009 0.000 0.945 41 Q CB 1.349 30.054 28.738 -0.055 0.000 1.122 41 Q HN 0.681 nan 8.270 nan 0.000 0.508 42 G N 0.907 109.420 108.800 -0.478 0.000 2.317 42 G HA2 0.315 4.276 3.960 0.001 0.000 0.293 42 G HA3 0.315 4.276 3.960 0.001 0.000 0.293 42 G C -1.735 172.681 174.900 -0.808 0.000 1.287 42 G CA -0.812 43.648 45.100 -1.066 0.000 0.850 42 G HN 0.138 nan 8.290 nan 0.000 0.515 43 I N -2.363 117.790 120.570 -0.695 0.000 2.957 43 I HA 0.914 5.085 4.170 0.001 0.000 0.310 43 I C -0.905 174.990 176.117 -0.370 0.000 1.063 43 I CA -1.459 59.597 61.300 -0.407 0.000 1.033 43 I CB 2.265 40.166 38.000 -0.166 0.000 1.230 43 I HN 0.373 nan 8.210 nan 0.000 0.447 44 V N 4.566 124.214 119.914 -0.444 0.000 2.531 44 V HA 0.491 4.612 4.120 0.001 0.000 0.301 44 V C -0.190 175.673 176.094 -0.384 0.000 1.034 44 V CA -0.350 61.747 62.300 -0.338 0.000 0.865 44 V CB 1.703 33.357 31.823 -0.281 0.000 0.995 44 V HN 0.528 nan 8.190 nan 0.000 0.424 45 I N 3.706 124.168 120.570 -0.179 0.000 2.378 45 I HA 0.627 4.797 4.170 0.001 0.000 0.291 45 I C 0.813 176.959 176.117 0.048 0.000 0.992 45 I CA -0.314 60.946 61.300 -0.066 0.000 1.154 45 I CB 1.905 39.924 38.000 0.032 0.000 1.315 45 I HN 0.720 nan 8.210 nan 0.000 0.448 46 G N 5.228 114.053 108.800 0.042 0.000 2.412 46 G HA2 0.631 4.592 3.960 0.001 0.000 0.318 46 G HA3 0.631 4.592 3.960 0.001 0.000 0.318 46 G C -1.380 173.628 174.900 0.179 0.000 1.146 46 G CA -0.204 44.927 45.100 0.053 0.000 0.882 46 G HN 0.679 nan 8.290 nan 0.000 0.501 47 Y N -0.533 119.758 120.300 -0.015 0.000 2.677 47 Y HA 0.497 5.048 4.550 0.001 0.000 0.334 47 Y C 0.198 176.099 175.900 0.001 0.000 1.196 47 Y CA -1.233 56.866 58.100 -0.000 0.000 1.059 47 Y CB 0.353 38.814 38.460 0.002 0.000 1.315 47 Y HN 0.639 nan 8.280 nan 0.000 0.455 48 N N 0.002 118.748 118.700 0.078 0.000 1.156 48 N HA -0.297 4.443 4.740 0.001 0.000 0.125 48 N C -0.714 174.742 175.510 -0.090 0.000 0.726 48 N CA 1.700 54.754 53.050 0.007 0.000 0.887 48 N CB -1.085 37.442 38.487 0.067 0.000 1.163 48 N HN 0.892 nan 8.380 nan 0.000 0.564 49 N N 3.190 121.819 118.700 -0.118 0.000 3.193 49 N HA 0.058 4.798 4.740 0.001 0.000 0.312 49 N C -0.178 175.245 175.510 -0.144 0.000 1.261 49 N CA 0.182 53.171 53.050 -0.102 0.000 1.208 49 N CB -1.115 37.332 38.487 -0.067 0.000 1.471 49 N HN 0.369 nan 8.380 nan 0.000 0.548 50 N N 0.649 119.259 118.700 -0.150 0.000 2.747 50 N HA -0.188 4.552 4.740 0.001 0.000 0.249 50 N C -0.718 174.667 175.510 -0.210 0.000 1.107 50 N CA 0.841 53.805 53.050 -0.143 0.000 0.707 50 N CB -0.615 37.814 38.487 -0.097 0.000 1.054 50 N HN 0.600 nan 8.380 nan 0.000 0.555 51 Q N -0.551 119.028 119.800 -0.369 0.000 2.241 51 Q HA 0.680 5.021 4.340 0.001 0.000 0.262 51 Q C 0.472 176.185 176.000 -0.479 0.000 1.014 51 Q CA -0.472 55.032 55.803 -0.498 0.000 0.885 51 Q CB 1.686 29.922 28.738 -0.837 0.000 1.311 51 Q HN 0.394 nan 8.270 nan 0.000 0.461 52 T N -1.707 112.699 114.554 -0.246 0.000 2.864 52 T HA 0.685 5.036 4.350 0.001 0.000 0.299 52 T C -1.653 173.138 174.700 0.150 0.000 1.166 52 T CA -0.863 61.223 62.100 -0.023 0.000 1.007 52 T CB 1.198 70.028 68.868 -0.064 0.000 1.219 52 T HN 0.389 nan 8.240 nan 0.000 0.506 53 L N 0.981 122.302 121.223 0.163 0.000 2.409 53 L HA 0.732 5.073 4.340 0.001 0.000 0.272 53 L C -0.327 176.521 176.870 -0.037 0.000 0.980 53 L CA -0.731 54.157 54.840 0.079 0.000 0.826 53 L CB 1.939 44.035 42.059 0.061 0.000 1.268 53 L HN 0.943 nan 8.230 nan 0.000 0.407 54 R N 5.372 125.822 120.500 -0.084 0.000 2.407 54 R HA 0.730 5.070 4.340 0.001 0.000 0.303 54 R C -1.474 174.709 176.300 -0.194 0.000 0.981 54 R CA -0.521 55.485 56.100 -0.158 0.000 0.905 54 R CB 0.952 31.156 30.300 -0.161 0.000 1.099 54 R HN 0.790 nan 8.270 nan 0.000 0.459 55 I N 3.674 124.081 120.570 -0.272 0.000 2.439 55 I HA 0.227 4.398 4.170 0.001 0.000 0.285 55 I C -0.261 175.586 176.117 -0.450 0.000 1.021 55 I CA -0.715 60.370 61.300 -0.357 0.000 1.091 55 I CB 2.120 39.896 38.000 -0.372 0.000 1.242 55 I HN 0.599 nan 8.210 nan 0.000 0.439 56 E N 4.699 124.657 120.200 -0.404 0.000 2.349 56 E HA 0.341 4.692 4.350 0.001 0.000 0.265 56 E C -0.868 175.549 176.600 -0.306 0.000 1.064 56 E CA -0.524 55.647 56.400 -0.382 0.000 0.886 56 E CB 1.135 30.688 29.700 -0.244 0.000 1.036 56 E HN 0.220 nan 8.360 nan 0.000 0.413 57 F N 1.776 121.646 119.950 -0.132 0.000 2.399 57 F HA -0.002 4.526 4.527 0.001 0.000 0.313 57 F C 1.711 177.522 175.800 0.017 0.000 1.202 57 F CA -0.546 57.392 58.000 -0.103 0.000 1.192 57 F CB 0.173 39.027 39.000 -0.243 0.000 1.256 57 F HN 0.442 nan 8.300 nan 0.000 0.558 58 N N 0.033 118.942 118.700 0.350 0.000 2.383 58 N HA -0.031 4.709 4.740 0.001 0.000 0.192 58 N C -0.464 175.242 175.510 0.326 0.000 1.141 58 N CA 0.359 53.623 53.050 0.356 0.000 0.851 58 N CB -0.596 37.972 38.487 0.134 0.000 0.976 58 N HN 0.684 nan 8.380 nan 0.000 0.465 59 H N -3.003 116.159 119.070 0.154 0.000 2.967 59 H HA 0.360 4.917 4.556 0.001 0.000 0.318 59 H C -1.621 173.776 175.328 0.115 0.000 1.375 59 H CA -0.876 55.229 56.048 0.095 0.000 1.132 59 H CB 0.471 30.254 29.762 0.035 0.000 1.848 59 H HN 0.068 nan 8.280 nan 0.000 0.524 60 E N 1.141 121.368 120.200 0.046 0.000 2.259 60 E HA 0.382 4.733 4.350 0.001 0.000 0.281 60 E C -0.722 175.874 176.600 -0.006 0.000 1.027 60 E CA -0.790 55.615 56.400 0.008 0.000 0.838 60 E CB 1.180 30.921 29.700 0.068 0.000 1.066 60 E HN 0.375 nan 8.360 nan 0.000 0.401 61 V N 7.111 126.995 119.914 -0.048 0.000 2.356 61 V HA 0.030 4.151 4.120 0.001 0.000 0.258 61 V C 1.064 177.260 176.094 0.169 0.000 1.065 61 V CA -0.340 61.979 62.300 0.033 0.000 0.935 61 V CB 0.744 32.568 31.823 0.001 0.000 1.061 61 V HN 0.701 nan 8.190 nan 0.000 0.484 62 K N 1.828 122.299 120.400 0.118 0.000 2.211 62 K HA -0.016 4.305 4.320 0.001 0.000 0.203 62 K C 0.643 177.269 176.600 0.043 0.000 1.050 62 K CA 0.728 57.066 56.287 0.086 0.000 0.945 62 K CB 0.088 32.624 32.500 0.060 0.000 0.732 62 K HN 0.632 nan 8.250 nan 0.000 0.451 63 D N -0.090 120.309 120.400 -0.002 0.000 2.408 63 D HA 0.173 4.814 4.640 0.001 0.000 0.243 63 D C -2.173 173.931 176.300 -0.326 0.000 1.075 63 D CA -2.431 51.504 54.000 -0.108 0.000 0.832 63 D CB 2.048 42.797 40.800 -0.084 0.000 1.162 63 D HN -0.254 nan 8.370 nan 0.000 0.515 64 P HA -0.147 nan 4.420 nan 0.000 0.221 64 P C 1.117 177.982 177.300 -0.725 0.000 1.145 64 P CA 1.294 63.664 63.100 -1.216 0.000 0.795 64 P CB 0.139 31.438 31.700 -0.669 0.000 0.775 65 K N -0.677 119.511 120.400 -0.354 0.000 2.283 65 K HA -0.111 4.210 4.320 0.001 0.000 0.202 65 K C 0.857 177.369 176.600 -0.147 0.000 1.048 65 K CA 1.461 57.630 56.287 -0.197 0.000 0.948 65 K CB -0.476 31.949 32.500 -0.125 0.000 0.742 65 K HN 0.089 nan 8.250 nan 0.000 0.458 66 D N -0.177 120.135 120.400 -0.146 0.000 2.349 66 D HA -0.010 4.630 4.640 0.001 0.000 0.214 66 D C 1.075 177.402 176.300 0.045 0.000 1.063 66 D CA 0.064 54.035 54.000 -0.049 0.000 0.847 66 D CB 0.095 40.878 40.800 -0.028 0.000 0.933 66 D HN 0.162 nan 8.370 nan 0.000 0.513 67 Y N 1.952 122.217 120.300 -0.057 0.000 2.165 67 Y HA -0.190 4.360 4.550 0.001 0.000 0.286 67 Y C 2.472 178.355 175.900 -0.028 0.000 1.155 67 Y CA 0.555 58.640 58.100 -0.024 0.000 1.164 67 Y CB -0.603 37.895 38.460 0.063 0.000 0.978 67 Y HN 0.006 nan 8.280 nan 0.000 0.513 68 K N 0.180 120.647 120.400 0.112 0.000 2.026 68 K HA -0.184 4.136 4.320 0.001 0.000 0.208 68 K C 1.780 178.347 176.600 -0.053 0.000 1.048 68 K CA 1.597 57.876 56.287 -0.012 0.000 0.929 68 K CB -0.095 32.352 32.500 -0.088 0.000 0.713 68 K HN 0.208 nan 8.250 nan 0.000 0.439 69 N N 0.641 119.309 118.700 -0.052 0.000 2.188 69 N HA -0.127 4.613 4.740 0.001 0.000 0.184 69 N C 1.701 177.168 175.510 -0.071 0.000 1.018 69 N CA 1.284 54.299 53.050 -0.059 0.000 0.858 69 N CB -0.284 38.173 38.487 -0.050 0.000 0.989 69 N HN 0.319 nan 8.380 nan 0.000 0.426 70 A N 0.465 123.208 122.820 -0.128 0.000 1.933 70 A HA -0.096 4.224 4.320 0.001 0.000 0.218 70 A C 2.375 179.898 177.584 -0.101 0.000 1.175 70 A CA 1.795 53.654 52.037 -0.296 0.000 0.628 70 A CB -0.934 17.576 19.000 -0.816 0.000 0.814 70 A HN 0.263 nan 8.150 nan 0.000 0.444 71 T N 0.253 114.843 114.554 0.060 0.000 2.777 71 T HA -0.059 4.291 4.350 0.001 0.000 0.266 71 T C 1.789 176.495 174.700 0.009 0.000 1.040 71 T CA 1.452 63.677 62.100 0.207 0.000 1.141 71 T CB -0.368 68.571 68.868 0.117 0.000 0.868 71 T HN 0.425 nan 8.240 nan 0.000 0.444 72 I N 0.877 121.392 120.570 -0.091 0.000 2.179 72 I HA -0.150 4.021 4.170 0.001 0.000 0.242 72 I C 2.764 178.833 176.117 -0.079 0.000 1.088 72 I CA 1.325 62.511 61.300 -0.189 0.000 1.357 72 I CB -0.355 37.587 38.000 -0.097 0.000 1.051 72 I HN 0.328 nan 8.210 nan 0.000 0.409 73 E N 1.067 121.257 120.200 -0.016 0.000 2.085 73 E HA -0.291 4.060 4.350 0.001 0.000 0.194 73 E C 2.235 178.873 176.600 0.063 0.000 0.994 73 E CA 1.464 57.877 56.400 0.022 0.000 0.801 73 E CB -0.040 29.672 29.700 0.019 0.000 0.743 73 E HN 0.299 nan 8.360 nan 0.000 0.453 74 L N 0.773 122.060 121.223 0.107 0.000 2.017 74 L HA -0.164 4.176 4.340 0.001 0.000 0.208 74 L C 2.354 179.295 176.870 0.118 0.000 1.073 74 L CA 1.705 56.637 54.840 0.152 0.000 0.745 74 L CB -0.857 41.343 42.059 0.235 0.000 0.894 74 L HN 0.299 nan 8.230 nan 0.000 0.432 75 C N -0.443 118.889 119.300 0.054 0.000 2.429 75 C HA -0.176 4.284 4.460 0.001 0.000 0.277 75 C C 2.673 177.714 174.990 0.084 0.000 1.262 75 C CA 1.026 60.070 59.018 0.044 0.000 1.733 75 C CB -0.981 26.688 27.740 -0.119 0.000 2.010 75 C HN 0.614 nan 8.230 nan 0.000 0.483 76 Q N 0.809 120.647 119.800 0.063 0.000 2.369 76 Q HA -0.105 4.236 4.340 0.001 0.000 0.206 76 Q C 2.252 178.301 176.000 0.082 0.000 0.963 76 Q CA 1.438 57.294 55.803 0.089 0.000 0.894 76 Q CB -0.191 28.594 28.738 0.079 0.000 0.965 76 Q HN 0.874 nan 8.270 nan 0.000 0.475 77 S N -0.346 115.408 115.700 0.091 0.000 2.442 77 S HA -0.102 4.368 4.470 0.001 0.000 0.236 77 S C 1.976 176.617 174.600 0.070 0.000 1.007 77 S CA 0.845 59.098 58.200 0.089 0.000 0.965 77 S CB -0.401 62.879 63.200 0.133 0.000 0.773 77 S HN 0.137 nan 8.310 nan 0.000 0.504 78 V N 1.988 121.958 119.914 0.092 0.000 2.295 78 V HA -0.117 4.003 4.120 0.001 0.000 0.246 78 V C 2.973 179.099 176.094 0.053 0.000 1.049 78 V CA 2.079 64.415 62.300 0.061 0.000 1.024 78 V CB -0.625 31.248 31.823 0.084 0.000 0.648 78 V HN 0.466 nan 8.190 nan 0.000 0.447 79 E N -0.186 120.062 120.200 0.080 0.000 2.170 79 E HA -0.075 4.275 4.350 0.001 0.000 0.191 79 E C 2.221 178.863 176.600 0.070 0.000 0.981 79 E CA 0.522 56.986 56.400 0.108 0.000 0.830 79 E CB -0.137 29.615 29.700 0.087 0.000 0.775 79 E HN 0.542 nan 8.360 nan 0.000 0.470 80 K N 0.253 120.674 120.400 0.035 0.000 2.280 80 K HA -0.056 4.264 4.320 0.001 0.000 0.202 80 K C 1.945 178.527 176.600 -0.030 0.000 1.047 80 K CA 1.142 57.439 56.287 0.017 0.000 0.942 80 K CB -0.031 32.484 32.500 0.025 0.000 0.739 80 K HN 0.005 nan 8.250 nan 0.000 0.457 81 T N 0.155 114.633 114.554 -0.128 0.000 2.849 81 T HA -0.121 4.230 4.350 0.001 0.000 0.270 81 T C 1.156 175.608 174.700 -0.413 0.000 1.066 81 T CA 1.042 62.957 62.100 -0.309 0.000 1.130 81 T CB -0.141 68.328 68.868 -0.665 0.000 0.864 81 T HN 0.304 nan 8.240 nan 0.000 0.481 82 H N 0.271 119.286 119.070 -0.092 0.000 2.539 82 H HA 0.152 4.708 4.556 0.001 0.000 0.269 82 H C 0.516 175.849 175.328 0.008 0.000 0.980 82 H CA 0.029 56.051 56.048 -0.043 0.000 1.152 82 H CB 0.054 29.778 29.762 -0.063 0.000 1.407 82 H HN 0.260 nan 8.280 nan 0.000 0.564 83 D N 1.600 122.034 120.400 0.056 0.000 2.545 83 D HA -0.009 4.632 4.640 0.001 0.000 0.227 83 D C 1.320 177.620 176.300 -0.001 0.000 1.150 83 D CA -0.107 53.913 54.000 0.034 0.000 1.046 83 D CB -0.306 40.503 40.800 0.015 0.000 1.098 83 D HN 0.241 nan 8.370 nan 0.000 0.502 84 L N 1.880 123.118 121.223 0.025 0.000 2.131 84 L HA -0.141 4.199 4.340 0.001 0.000 0.210 84 L C 2.520 179.363 176.870 -0.046 0.000 1.092 84 L CA 0.722 55.554 54.840 -0.013 0.000 0.759 84 L CB -0.357 41.731 42.059 0.049 0.000 0.903 84 L HN 0.272 nan 8.230 nan 0.000 0.435 85 K N 0.848 121.236 120.400 -0.020 0.000 2.057 85 K HA -0.131 4.190 4.320 0.001 0.000 0.207 85 K C 1.982 178.555 176.600 -0.045 0.000 1.049 85 K CA 1.593 57.865 56.287 -0.026 0.000 0.931 85 K CB -0.370 32.124 32.500 -0.009 0.000 0.714 85 K HN 0.335 nan 8.250 nan 0.000 0.440 86 G N 0.610 109.385 108.800 -0.042 0.000 2.418 86 G HA2 -0.169 3.792 3.960 0.001 0.000 0.217 86 G HA3 -0.169 3.792 3.960 0.001 0.000 0.217 86 G C 1.645 176.496 174.900 -0.081 0.000 1.158 86 G CA 0.812 45.884 45.100 -0.046 0.000 0.771 86 G HN 0.190 nan 8.290 nan 0.000 0.545 87 V N 0.786 120.617 119.914 -0.137 0.000 2.343 87 V HA -0.170 3.950 4.120 0.001 0.000 0.247 87 V C 2.575 178.527 176.094 -0.238 0.000 1.051 87 V CA 2.205 64.368 62.300 -0.228 0.000 1.036 87 V CB -0.337 31.171 31.823 -0.525 0.000 0.654 87 V HN 0.616 nan 8.190 nan 0.000 0.451 88 E N 0.417 120.507 120.200 -0.183 0.000 2.085 88 E HA -0.277 4.073 4.350 0.001 0.000 0.194 88 E C 2.116 178.635 176.600 -0.134 0.000 0.994 88 E CA 1.778 58.086 56.400 -0.154 0.000 0.801 88 E CB -0.101 29.547 29.700 -0.086 0.000 0.743 88 E HN 0.740 nan 8.360 nan 0.000 0.453 89 E N 0.245 120.388 120.200 -0.096 0.000 2.150 89 E HA -0.176 4.175 4.350 0.001 0.000 0.193 89 E C 2.083 178.640 176.600 -0.072 0.000 0.985 89 E CA 1.008 57.369 56.400 -0.065 0.000 0.814 89 E CB -0.028 29.648 29.700 -0.039 0.000 0.752 89 E HN 0.400 nan 8.360 nan 0.000 0.466 90 E N 0.563 120.705 120.200 -0.096 0.000 2.072 90 E HA -0.132 4.219 4.350 0.001 0.000 0.191 90 E C 2.247 178.742 176.600 -0.174 0.000 0.985 90 E CA 0.814 57.174 56.400 -0.068 0.000 0.801 90 E CB 0.087 29.787 29.700 0.000 0.000 0.750 90 E HN 0.051 nan 8.360 nan 0.000 0.452 91 V N 1.791 121.457 119.914 -0.414 0.000 2.295 91 V HA -0.291 3.830 4.120 0.001 0.000 0.246 91 V C 2.413 178.379 176.094 -0.214 0.000 1.049 91 V CA 1.935 63.896 62.300 -0.565 0.000 1.024 91 V CB -0.399 31.047 31.823 -0.628 0.000 0.648 91 V HN 0.214 nan 8.190 nan 0.000 0.447 92 K N 0.198 120.524 120.400 -0.123 0.000 2.026 92 K HA -0.172 4.148 4.320 0.001 0.000 0.208 92 K C 2.139 178.744 176.600 0.009 0.000 1.048 92 K CA 1.658 57.926 56.287 -0.032 0.000 0.929 92 K CB -0.330 32.161 32.500 -0.014 0.000 0.713 92 K HN 0.422 nan 8.250 nan 0.000 0.439 93 A N 0.428 123.256 122.820 0.013 0.000 1.969 93 A HA -0.112 4.208 4.320 0.001 0.000 0.218 93 A C 1.920 179.553 177.584 0.082 0.000 1.169 93 A CA 0.922 52.983 52.037 0.040 0.000 0.635 93 A CB -0.674 18.347 19.000 0.035 0.000 0.810 93 A HN 0.485 nan 8.150 nan 0.000 0.445 94 F N 0.976 120.885 119.950 -0.067 0.000 2.075 94 F HA -0.131 4.396 4.527 0.001 0.000 0.297 94 F C 2.131 177.973 175.800 0.069 0.000 1.113 94 F CA 2.047 60.051 58.000 0.007 0.000 1.218 94 F CB -0.293 38.716 39.000 0.016 0.000 0.984 94 F HN 0.124 nan 8.300 nan 0.000 0.472 95 K N 0.038 120.395 120.400 -0.072 0.000 2.152 95 K HA -0.201 4.119 4.320 0.001 0.000 0.206 95 K C 1.804 178.472 176.600 0.112 0.000 1.048 95 K CA 1.849 57.983 56.287 -0.256 0.000 0.933 95 K CB -0.333 31.831 32.500 -0.560 0.000 0.721 95 K HN 0.433 nan 8.250 nan 0.000 0.447 96 E N -0.250 120.012 120.200 0.102 0.000 2.418 96 E HA -0.079 4.272 4.350 0.001 0.000 0.197 96 E C 1.672 178.286 176.600 0.024 0.000 1.026 96 E CA 0.579 57.054 56.400 0.126 0.000 0.862 96 E CB 0.086 29.834 29.700 0.079 0.000 0.799 96 E HN 0.385 nan 8.360 nan 0.000 0.518 97 G N 0.143 108.863 108.800 -0.133 0.000 3.088 97 G HA2 0.082 4.042 3.960 0.001 0.000 0.212 97 G HA3 0.082 4.042 3.960 0.001 0.000 0.212 97 G C -0.034 174.539 174.900 -0.545 0.000 1.173 97 G CA -0.181 44.701 45.100 -0.363 0.000 0.779 97 G HN -0.023 nan 8.290 nan 0.000 0.540 98 F N -0.683 119.274 119.950 0.012 0.000 2.561 98 F HA 0.445 4.972 4.527 0.001 0.000 0.321 98 F C 0.234 176.111 175.800 0.129 0.000 1.065 98 F CA -1.158 56.876 58.000 0.056 0.000 0.934 98 F CB 2.249 41.302 39.000 0.088 0.000 1.215 98 F HN -0.148 nan 8.300 nan 0.000 0.471 99 D N 0.334 120.939 120.400 0.342 0.000 2.513 99 D HA 0.136 4.777 4.640 0.001 0.000 0.222 99 D C -0.499 176.031 176.300 0.384 0.000 1.210 99 D CA 0.416 54.615 54.000 0.331 0.000 0.825 99 D CB 0.747 41.651 40.800 0.175 0.000 1.037 99 D HN 0.449 nan 8.370 nan 0.000 0.506 100 S N -0.619 115.274 115.700 0.323 0.000 2.587 100 S HA 0.685 5.155 4.470 0.001 0.000 0.269 100 S C -0.750 173.879 174.600 0.048 0.000 1.154 100 S CA -0.804 57.555 58.200 0.265 0.000 0.824 100 S CB 2.179 65.631 63.200 0.420 0.000 1.118 100 S HN -0.045 nan 8.310 nan 0.000 0.462 101 V N -2.493 117.415 119.914 -0.009 0.000 3.159 101 V HA 0.851 4.972 4.120 0.001 0.000 0.308 101 V C -0.243 175.817 176.094 -0.056 0.000 1.190 101 V CA -0.986 61.154 62.300 -0.267 0.000 1.037 101 V CB 0.901 32.388 31.823 -0.560 0.000 1.060 101 V HN 1.225 nan 8.190 nan 0.000 0.437 102 C N 1.850 121.080 119.300 -0.116 0.000 2.364 102 C HA 0.871 5.332 4.460 0.001 0.000 0.356 102 C C -0.023 174.951 174.990 -0.026 0.000 1.201 102 C CA -0.410 58.612 59.018 0.007 0.000 2.227 102 C CB 0.403 28.144 27.740 0.001 0.000 2.387 102 C HN 0.835 nan 8.230 nan 0.000 0.546 103 L N 1.656 122.898 121.223 0.032 0.000 2.393 103 L HA 0.783 5.124 4.340 0.001 0.000 0.260 103 L C -0.200 176.701 176.870 0.051 0.000 1.002 103 L CA -0.453 54.398 54.840 0.018 0.000 0.818 103 L CB 1.569 43.627 42.059 -0.002 0.000 1.369 103 L HN 0.740 nan 8.230 nan 0.000 0.412 104 A N 0.874 123.719 122.820 0.042 0.000 2.330 104 A HA 0.880 5.201 4.320 0.001 0.000 0.313 104 A C -0.405 177.210 177.584 0.053 0.000 1.124 104 A CA -0.395 51.676 52.037 0.057 0.000 0.774 104 A CB 1.378 20.407 19.000 0.048 0.000 1.198 104 A HN 0.706 nan 8.150 nan 0.000 0.465 105 T N -0.790 113.808 114.554 0.074 0.000 2.865 105 T HA 0.668 5.019 4.350 0.001 0.000 0.294 105 T C -1.090 173.664 174.700 0.089 0.000 1.119 105 T CA -0.669 61.470 62.100 0.065 0.000 1.007 105 T CB 1.289 70.198 68.868 0.067 0.000 1.225 105 T HN 0.994 nan 8.240 nan 0.000 0.515 106 L N 2.350 123.617 121.223 0.073 0.000 2.294 106 L HA 0.438 4.778 4.340 0.001 0.000 0.283 106 L C -0.095 176.840 176.870 0.109 0.000 1.015 106 L CA -0.513 54.382 54.840 0.092 0.000 0.831 106 L CB 0.693 42.784 42.059 0.055 0.000 1.217 106 L HN 0.912 nan 8.230 nan 0.000 0.420 107 H N 6.055 125.164 119.070 0.065 0.000 2.615 107 H HA 0.254 4.810 4.556 0.001 0.000 0.363 107 H C -1.936 173.422 175.328 0.051 0.000 1.148 107 H CA -1.330 54.755 56.048 0.061 0.000 1.401 107 H CB 1.794 31.601 29.762 0.075 0.000 1.461 107 H HN 0.483 nan 8.280 nan 0.000 0.588 108 P HA -0.146 nan 4.420 nan 0.000 0.221 108 P C 0.730 178.113 177.300 0.139 0.000 1.145 108 P CA 1.310 64.372 63.100 -0.062 0.000 0.795 108 P CB 0.112 31.704 31.700 -0.179 0.000 0.775 109 N N -1.046 117.912 118.700 0.431 0.000 2.521 109 N HA 0.028 4.769 4.740 0.001 0.000 0.188 109 N C 1.257 176.880 175.510 0.188 0.000 1.146 109 N CA 0.949 54.167 53.050 0.279 0.000 0.893 109 N CB -1.176 37.450 38.487 0.230 0.000 0.975 109 N HN 0.155 nan 8.380 nan 0.000 0.451 110 G N -1.319 107.587 108.800 0.177 0.000 2.176 110 G HA2 -0.302 3.659 3.960 0.001 0.000 0.253 110 G HA3 -0.302 3.659 3.960 0.001 0.000 0.253 110 G C -0.326 174.638 174.900 0.106 0.000 0.979 110 G CA 0.354 45.520 45.100 0.110 0.000 0.641 110 G HN 0.677 nan 8.290 nan 0.000 0.530 111 H N 0.735 119.851 119.070 0.076 0.000 2.467 111 H HA 0.568 5.124 4.556 0.001 0.000 0.331 111 H C 0.954 176.321 175.328 0.064 0.000 1.120 111 H CA 0.238 56.314 56.048 0.045 0.000 1.270 111 H CB 1.632 31.396 29.762 0.003 0.000 1.466 111 H HN 0.543 nan 8.280 nan 0.000 0.504 112 V N 2.636 122.662 119.914 0.188 0.000 2.924 112 V HA 0.353 4.473 4.120 0.001 0.000 0.305 112 V C 0.022 176.282 176.094 0.277 0.000 1.073 112 V CA -0.579 61.834 62.300 0.189 0.000 1.098 112 V CB 0.941 32.821 31.823 0.094 0.000 1.000 112 V HN 0.376 nan 8.190 nan 0.000 0.484 113 V N 3.120 123.138 119.914 0.173 0.000 2.588 113 V HA 0.405 4.525 4.120 0.001 0.000 0.304 113 V C -0.221 175.942 176.094 0.115 0.000 1.042 113 V CA -0.381 61.998 62.300 0.132 0.000 0.877 113 V CB 1.562 33.470 31.823 0.142 0.000 0.996 113 V HN 1.245 nan 8.190 nan 0.000 0.425 114 C N 5.724 125.081 119.300 0.095 0.000 2.281 114 C HA 0.879 5.339 4.460 0.001 0.000 0.323 114 C C 0.545 175.598 174.990 0.105 0.000 1.270 114 C CA 0.142 59.215 59.018 0.093 0.000 1.559 114 C CB -0.348 27.439 27.740 0.078 0.000 2.239 114 C HN 1.124 nan 8.230 nan 0.000 0.488 115 S N 4.611 120.397 115.700 0.144 0.000 2.819 115 S HA 0.830 5.300 4.470 0.001 0.000 0.299 115 S C -1.124 173.629 174.600 0.255 0.000 1.192 115 S CA -0.596 57.721 58.200 0.195 0.000 0.847 115 S CB 1.373 64.726 63.200 0.255 0.000 1.224 115 S HN 1.398 nan 8.310 nan 0.000 0.537 116 Y N -0.448 119.951 120.300 0.165 0.000 2.562 116 Y HA 0.883 5.434 4.550 0.001 0.000 0.345 116 Y C -1.092 174.918 175.900 0.184 0.000 1.045 116 Y CA -0.749 57.418 58.100 0.112 0.000 1.028 116 Y CB 1.128 39.628 38.460 0.066 0.000 1.297 116 Y HN 1.223 nan 8.280 nan 0.000 0.463 117 A N 3.342 126.000 122.820 -0.270 0.000 2.587 117 A HA 0.815 5.135 4.320 0.001 0.000 0.293 117 A C -3.285 174.262 177.584 -0.062 0.000 1.087 117 A CA -2.186 49.650 52.037 -0.335 0.000 0.692 117 A CB 1.479 20.362 19.000 -0.194 0.000 1.291 117 A HN 0.544 nan 8.150 nan 0.000 0.407 118 P HA 0.373 nan 4.420 nan 0.000 0.268 118 P C -0.556 176.776 177.300 0.055 0.000 1.205 118 P CA 0.086 63.263 63.100 0.128 0.000 0.771 118 P CB 0.574 32.292 31.700 0.030 0.000 0.858 122 D N -0.130 120.296 120.400 0.045 0.000 2.479 122 D HA 0.597 5.237 4.640 0.001 0.000 0.246 122 D C 0.905 177.167 176.300 -0.063 0.000 1.336 122 D CA 1.245 55.265 54.000 0.033 0.000 0.967 122 D CB 0.841 41.721 40.800 0.134 0.000 1.275 122 D HN 1.377 nan 8.370 nan 0.000 0.577 123 G N 4.329 113.077 108.800 -0.085 0.000 2.561 123 G HA2 -0.352 3.609 3.960 0.001 0.000 0.289 123 G HA3 -0.352 3.609 3.960 0.001 0.000 0.289 123 G C 0.667 175.459 174.900 -0.180 0.000 1.169 123 G CA 0.455 45.496 45.100 -0.098 0.000 0.980 123 G HN 0.548 nan 8.290 nan 0.000 0.550 124 K N 0.634 120.934 120.400 -0.167 0.000 2.404 124 K HA 0.235 4.555 4.320 0.001 0.000 0.194 124 K C 0.940 177.363 176.600 -0.296 0.000 1.023 124 K CA 0.311 56.483 56.287 -0.191 0.000 1.094 124 K CB 0.561 33.004 32.500 -0.094 0.000 0.841 124 K HN 0.383 nan 8.250 nan 0.000 0.523 125 Q N 0.794 120.382 119.800 -0.352 0.000 2.296 125 Q HA 0.173 4.513 4.340 0.001 0.000 0.257 125 Q C -1.424 174.163 176.000 -0.687 0.000 0.942 125 Q CA -0.194 55.320 55.803 -0.482 0.000 0.939 125 Q CB 0.429 28.906 28.738 -0.435 0.000 1.198 125 Q HN 0.052 nan 8.270 nan 0.000 0.429 126 Y N 3.039 123.011 120.300 -0.546 0.000 2.419 126 Y HA 0.574 5.124 4.550 0.001 0.000 0.328 126 Y C -0.742 174.803 175.900 -0.592 0.000 1.162 126 Y CA -0.278 57.602 58.100 -0.366 0.000 1.174 126 Y CB 1.368 39.748 38.460 -0.133 0.000 1.228 126 Y HN 0.578 nan 8.280 nan 0.000 0.473 127 Y N 1.303 121.659 120.300 0.092 0.000 2.655 127 Y HA 0.615 5.165 4.550 0.001 0.000 0.336 127 Y C -0.580 175.325 175.900 0.008 0.000 1.154 127 Y CA -1.610 56.490 58.100 -0.000 0.000 1.055 127 Y CB 1.607 40.044 38.460 -0.038 0.000 1.295 127 Y HN 0.368 nan 8.280 nan 0.000 0.465 128 I N -0.999 119.669 120.570 0.164 0.000 2.846 128 I HA 0.638 4.808 4.170 0.001 0.000 0.307 128 I C -1.925 174.277 176.117 0.143 0.000 1.053 128 I CA -1.197 60.148 61.300 0.076 0.000 1.050 128 I CB 2.711 40.696 38.000 -0.025 0.000 1.239 128 I HN 0.590 nan 8.210 nan 0.000 0.439 129 Y N 4.936 125.213 120.300 -0.037 0.000 2.338 129 Y HA 0.692 5.242 4.550 0.001 0.000 0.328 129 Y C -0.846 175.180 175.900 0.209 0.000 0.965 129 Y CA -0.817 57.326 58.100 0.071 0.000 1.208 129 Y CB 1.402 39.807 38.460 -0.091 0.000 1.132 129 Y HN 0.568 nan 8.280 nan 0.000 0.469 130 V N 1.832 121.750 119.914 0.006 0.000 3.040 130 V HA 0.770 4.891 4.120 0.001 0.000 0.312 130 V C -0.686 175.320 176.094 -0.147 0.000 1.115 130 V CA -0.898 61.428 62.300 0.044 0.000 0.998 130 V CB 1.616 33.480 31.823 0.067 0.000 1.042 130 V HN 0.648 nan 8.190 nan 0.000 0.433 131 S N 0.172 115.610 115.700 -0.437 0.000 2.525 131 S HA 0.411 4.882 4.470 0.001 0.000 0.290 131 S C 0.686 175.021 174.600 -0.442 0.000 1.152 131 S CA -0.303 57.390 58.200 -0.846 0.000 1.072 131 S CB 1.524 63.862 63.200 -1.436 0.000 1.027 131 S HN 0.890 nan 8.310 nan 0.000 0.500 132 E N 2.221 121.987 120.200 -0.723 0.000 2.333 132 E HA -0.088 4.262 4.350 0.001 0.000 0.198 132 E C 1.541 177.922 176.600 -0.365 0.000 1.007 132 E CA 0.819 56.651 56.400 -0.945 0.000 0.845 132 E CB -0.060 29.093 29.700 -0.911 0.000 0.766 132 E HN 0.533 nan 8.360 nan 0.000 0.507 133 V N 1.149 120.881 119.914 -0.304 0.000 2.809 133 V HA -0.077 4.043 4.120 0.001 0.000 0.256 133 V C 1.101 177.129 176.094 -0.111 0.000 1.080 133 V CA 0.889 63.085 62.300 -0.173 0.000 1.102 133 V CB -0.482 31.244 31.823 -0.161 0.000 0.705 133 V HN 0.189 nan 8.190 nan 0.000 0.475 134 A N -0.083 122.668 122.820 -0.115 0.000 2.340 134 A HA 0.298 4.619 4.320 0.001 0.000 0.268 134 A C 1.146 178.719 177.584 -0.018 0.000 1.100 134 A CA -0.325 51.630 52.037 -0.137 0.000 0.803 134 A CB 0.303 19.114 19.000 -0.316 0.000 1.043 134 A HN 0.455 nan 8.150 nan 0.000 0.488 135 E N 0.419 120.574 120.200 -0.075 0.000 2.204 135 E HA -0.225 4.126 4.350 0.001 0.000 0.195 135 E C 1.259 177.988 176.600 0.215 0.000 0.990 135 E CA 1.743 58.185 56.400 0.070 0.000 0.821 135 E CB -0.291 29.392 29.700 -0.029 0.000 0.750 135 E HN 0.966 nan 8.360 nan 0.000 0.477 136 H N -1.323 117.821 119.070 0.123 0.000 2.547 136 H HA -0.011 4.546 4.556 0.001 0.000 0.272 136 H C 1.877 177.251 175.328 0.077 0.000 0.989 136 H CA 0.065 56.169 56.048 0.094 0.000 1.214 136 H CB -0.238 29.547 29.762 0.039 0.000 1.389 136 H HN 0.127 nan 8.280 nan 0.000 0.577 137 F N 2.992 123.125 119.950 0.305 0.000 2.102 137 F HA -0.112 4.415 4.527 0.001 0.000 0.298 137 F C 2.713 178.557 175.800 0.072 0.000 1.105 137 F CA 1.432 59.525 58.000 0.155 0.000 1.239 137 F CB -0.448 38.612 39.000 0.100 0.000 0.991 137 F HN 0.241 nan 8.300 nan 0.000 0.474 138 A N 0.145 123.069 122.820 0.172 0.000 1.948 138 A HA -0.136 4.185 4.320 0.001 0.000 0.220 138 A C 2.449 179.932 177.584 -0.168 0.000 1.177 138 A CA 1.874 53.883 52.037 -0.047 0.000 0.636 138 A CB -1.806 17.029 19.000 -0.275 0.000 0.815 138 A HN 0.520 nan 8.150 nan 0.000 0.449 139 G N -0.580 108.161 108.800 -0.099 0.000 2.403 139 G HA2 -0.050 3.910 3.960 0.001 0.000 0.216 139 G HA3 -0.050 3.910 3.960 0.001 0.000 0.216 139 G C 1.515 176.344 174.900 -0.119 0.000 1.154 139 G CA 0.857 45.913 45.100 -0.074 0.000 0.784 139 G HN 0.431 nan 8.290 nan 0.000 0.538 140 L N -0.028 121.079 121.223 -0.195 0.000 2.141 140 L HA 0.031 4.372 4.340 0.001 0.000 0.209 140 L C 2.736 179.430 176.870 -0.294 0.000 1.094 140 L CA 1.247 55.913 54.840 -0.289 0.000 0.763 140 L CB -0.158 41.649 42.059 -0.420 0.000 0.908 140 L HN 0.205 nan 8.230 nan 0.000 0.437 141 K N 0.093 120.318 120.400 -0.292 0.000 2.044 141 K HA -0.086 4.235 4.320 0.001 0.000 0.204 141 K C 1.755 178.319 176.600 -0.059 0.000 1.045 141 K CA 1.314 57.540 56.287 -0.101 0.000 0.951 141 K CB 0.154 32.541 32.500 -0.188 0.000 0.738 141 K HN 0.186 nan 8.250 nan 0.000 0.443 142 N N 0.672 119.316 118.700 -0.093 0.000 2.333 142 N HA -0.026 4.715 4.740 0.001 0.000 0.178 142 N C -0.187 175.281 175.510 -0.069 0.000 1.018 142 N CA 0.723 53.728 53.050 -0.074 0.000 0.882 142 N CB 0.319 38.755 38.487 -0.085 0.000 0.984 142 N HN 0.128 nan 8.380 nan 0.000 0.434 143 N N 0.372 119.030 118.700 -0.071 0.000 2.696 143 N HA 0.169 4.909 4.740 0.001 0.000 0.308 143 N C -2.134 173.353 175.510 -0.040 0.000 1.915 143 N CA -0.879 52.143 53.050 -0.047 0.000 0.906 143 N CB 1.466 39.940 38.487 -0.021 0.000 1.284 143 N HN 0.193 nan 8.380 nan 0.000 0.488 144 P HA -0.136 nan 4.420 nan 0.000 0.221 144 P C 0.352 177.756 177.300 0.174 0.000 1.145 144 P CA 1.328 64.412 63.100 -0.026 0.000 0.795 144 P CB 0.197 31.851 31.700 -0.076 0.000 0.775 145 H N -1.948 117.094 119.070 -0.047 0.000 2.542 145 H HA 0.204 4.761 4.556 0.001 0.000 0.283 145 H C 0.307 175.628 175.328 -0.011 0.000 1.059 145 H CA -0.420 55.612 56.048 -0.027 0.000 1.162 145 H CB 0.282 30.034 29.762 -0.016 0.000 1.539 145 H HN 0.006 nan 8.280 nan 0.000 0.543 146 N N 1.567 120.324 118.700 0.096 0.000 2.918 146 N HA 0.157 4.898 4.740 0.001 0.000 0.270 146 N C -1.626 173.908 175.510 0.039 0.000 1.536 146 N CA -0.143 52.942 53.050 0.058 0.000 0.877 146 N CB 0.496 39.009 38.487 0.043 0.000 1.190 146 N HN -0.064 nan 8.380 nan 0.000 0.492 147 V N 0.782 120.719 119.914 0.039 0.000 2.888 147 V HA 0.483 4.603 4.120 0.001 0.000 0.309 147 V C -0.533 175.589 176.094 0.047 0.000 1.114 147 V CA -0.904 61.413 62.300 0.029 0.000 0.940 147 V CB 2.392 34.218 31.823 0.005 0.000 1.021 147 V HN 0.403 nan 8.190 nan 0.000 0.426 148 E N 2.108 122.334 120.200 0.044 0.000 2.234 148 E HA 0.747 5.098 4.350 0.001 0.000 0.266 148 E C -1.601 175.023 176.600 0.041 0.000 0.877 148 E CA -0.369 56.065 56.400 0.055 0.000 0.758 148 E CB 2.289 32.014 29.700 0.042 0.000 1.170 148 E HN 0.443 nan 8.360 nan 0.000 0.415 152 L N 3.640 124.686 121.223 -0.295 0.000 2.356 152 L HA 0.550 4.890 4.340 0.001 0.000 0.277 152 L C -0.058 176.936 176.870 0.207 0.000 0.996 152 L CA -0.335 54.542 54.840 0.062 0.000 0.822 152 L CB 1.636 43.710 42.059 0.024 0.000 1.256 152 L HN 0.631 nan 8.230 nan 0.000 0.413 153 E N 2.865 123.370 120.200 0.508 0.000 2.413 153 E HA -0.002 4.349 4.350 0.001 0.000 0.263 153 E C -0.739 176.035 176.600 0.289 0.000 1.015 153 E CA -0.410 56.305 56.400 0.526 0.000 0.916 153 E CB 0.568 30.557 29.700 0.482 0.000 0.947 153 E HN 0.570 nan 8.360 nan 0.000 0.440 154 D N 3.452 123.998 120.400 0.244 0.000 2.472 154 D HA -0.081 4.559 4.640 0.001 0.000 0.237 154 D C 0.815 177.174 176.300 0.099 0.000 1.141 154 D CA 0.393 54.475 54.000 0.137 0.000 0.875 154 D CB 0.946 41.801 40.800 0.092 0.000 1.192 154 D HN 0.596 nan 8.370 nan 0.000 0.450 155 E N 0.957 121.199 120.200 0.071 0.000 2.118 155 E HA -0.206 4.145 4.350 0.001 0.000 0.195 155 E C 1.506 178.133 176.600 0.044 0.000 0.992 155 E CA 1.185 57.618 56.400 0.055 0.000 0.804 155 E CB 0.183 29.909 29.700 0.042 0.000 0.741 155 E HN 0.464 nan 8.360 nan 0.000 0.458 156 S N -0.247 115.475 115.700 0.037 0.000 2.515 156 S HA -0.041 4.430 4.470 0.001 0.000 0.231 156 S C 1.554 176.167 174.600 0.022 0.000 0.987 156 S CA 0.598 58.814 58.200 0.026 0.000 0.936 156 S CB 0.051 63.263 63.200 0.019 0.000 0.766 156 S HN 0.162 nan 8.310 nan 0.000 0.528 157 K N 0.717 121.136 120.400 0.033 0.000 2.354 157 K HA 0.418 4.739 4.320 0.001 0.000 0.194 157 K C 0.819 177.434 176.600 0.026 0.000 1.045 157 K CA 0.327 56.629 56.287 0.025 0.000 1.026 157 K CB 0.358 32.877 32.500 0.031 0.000 0.866 157 K HN 0.432 nan 8.250 nan 0.000 0.530 158 A N 1.668 124.512 122.820 0.041 0.000 2.366 158 A HA 0.078 4.398 4.320 0.001 0.000 0.249 158 A C 0.941 178.527 177.584 0.002 0.000 1.084 158 A CA -0.147 51.908 52.037 0.029 0.000 0.794 158 A CB 0.440 19.468 19.000 0.045 0.000 1.034 158 A HN -0.023 nan 8.150 nan 0.000 0.491 159 K N 0.174 120.561 120.400 -0.022 0.000 2.097 159 K HA -0.065 4.255 4.320 0.001 0.000 0.206 159 K C 0.842 177.470 176.600 0.048 0.000 1.049 159 K CA 1.710 57.989 56.287 -0.013 0.000 0.933 159 K CB -0.515 31.961 32.500 -0.040 0.000 0.717 159 K HN 0.974 nan 8.250 nan 0.000 0.442 160 S N -3.345 112.380 115.700 0.042 0.000 2.636 160 S HA 0.528 4.998 4.470 0.001 0.000 0.266 160 S C 0.460 175.094 174.600 0.057 0.000 1.147 160 S CA -0.242 57.999 58.200 0.068 0.000 0.815 160 S CB 1.144 64.410 63.200 0.110 0.000 1.119 160 S HN -0.004 nan 8.310 nan 0.000 0.470 161 A N 0.696 123.553 122.820 0.061 0.000 2.067 161 A HA 0.144 4.464 4.320 0.001 0.000 0.219 161 A C 1.857 179.477 177.584 0.061 0.000 1.158 161 A CA 1.354 53.423 52.037 0.053 0.000 0.661 161 A CB -1.148 17.879 19.000 0.045 0.000 0.801 161 A HN 1.331 nan 8.150 nan 0.000 0.452 162 I N -3.981 116.642 120.570 0.088 0.000 3.793 162 I HA 0.364 4.535 4.170 0.001 0.000 0.315 162 I C 0.381 176.574 176.117 0.128 0.000 1.275 162 I CA 0.136 61.505 61.300 0.115 0.000 1.214 162 I CB 0.423 38.510 38.000 0.146 0.000 1.018 162 I HN 0.096 nan 8.210 nan 0.000 0.439 163 L N 2.520 123.773 121.223 0.050 0.000 2.529 163 L HA 0.501 4.841 4.340 0.001 0.000 0.246 163 L C -0.507 176.323 176.870 -0.067 0.000 1.394 163 L CA -0.353 54.435 54.840 -0.086 0.000 0.906 163 L CB 0.385 42.232 42.059 -0.354 0.000 1.170 163 L HN 0.087 nan 8.230 nan 0.000 0.501 164 R N 2.098 122.591 120.500 -0.011 0.000 2.254 164 R HA 0.400 4.740 4.340 0.001 0.000 0.318 164 R C -0.164 176.142 176.300 0.010 0.000 1.031 164 R CA -0.626 55.493 56.100 0.031 0.000 0.905 164 R CB 1.191 31.536 30.300 0.075 0.000 1.050 164 R HN 0.330 nan 8.270 nan 0.000 0.456 165 K N 3.783 124.193 120.400 0.017 0.000 2.382 165 K HA 0.057 4.378 4.320 0.001 0.000 0.275 165 K C 0.283 176.929 176.600 0.077 0.000 1.009 165 K CA 0.331 56.550 56.287 -0.113 0.000 0.970 165 K CB 0.587 32.937 32.500 -0.250 0.000 0.934 165 K HN 0.618 nan 8.250 nan 0.000 0.479 166 R N 1.767 122.240 120.500 -0.046 0.000 2.668 166 R HA 0.492 4.832 4.340 0.001 0.000 0.272 166 R C -1.976 174.449 176.300 0.209 0.000 1.019 166 R CA -1.007 55.206 56.100 0.187 0.000 0.894 166 R CB 0.902 31.264 30.300 0.102 0.000 1.228 166 R HN 0.411 nan 8.270 nan 0.000 0.460 167 L N 2.015 123.459 121.223 0.368 0.000 2.404 167 L HA 0.568 4.908 4.340 0.001 0.000 0.272 167 L C -1.241 175.656 176.870 0.045 0.000 0.980 167 L CA -0.398 54.569 54.840 0.212 0.000 0.836 167 L CB 1.772 43.976 42.059 0.243 0.000 1.238 167 L HN 0.724 nan 8.230 nan 0.000 0.408 168 R N 4.339 124.726 120.500 -0.189 0.000 2.599 168 R HA 0.666 5.007 4.340 0.001 0.000 0.295 168 R C -1.719 174.353 176.300 -0.380 0.000 0.963 168 R CA -0.604 55.390 56.100 -0.176 0.000 0.883 168 R CB 2.063 32.321 30.300 -0.070 0.000 1.171 168 R HN 0.482 nan 8.270 nan 0.000 0.450 169 Y N 1.003 121.230 120.300 -0.121 0.000 2.406 169 Y HA 0.303 4.854 4.550 0.001 0.000 0.340 169 Y C -0.154 175.737 175.900 -0.015 0.000 0.975 169 Y CA -1.246 56.774 58.100 -0.134 0.000 1.056 169 Y CB 1.560 39.771 38.460 -0.416 0.000 1.210 169 Y HN 0.113 nan 8.280 nan 0.000 0.448 170 K N 2.425 122.933 120.400 0.181 0.000 2.401 170 K HA 0.384 4.704 4.320 0.001 0.000 0.278 170 K C -0.483 176.222 176.600 0.175 0.000 1.018 170 K CA 0.066 56.430 56.287 0.128 0.000 0.981 170 K CB 0.696 33.250 32.500 0.089 0.000 0.933 170 K HN 0.690 nan 8.250 nan 0.000 0.477 171 T N 2.421 117.054 114.554 0.133 0.000 2.893 171 T HA 0.326 4.676 4.350 0.001 0.000 0.293 171 T C -0.537 174.159 174.700 -0.007 0.000 1.027 171 T CA -0.879 61.298 62.100 0.127 0.000 0.988 171 T CB 1.344 70.339 68.868 0.212 0.000 1.043 171 T HN 0.269 nan 8.240 nan 0.000 0.461 172 N N 2.296 120.932 118.700 -0.107 0.000 2.400 172 N HA 0.575 5.316 4.740 0.001 0.000 0.288 172 N C -0.175 175.250 175.510 -0.141 0.000 1.024 172 N CA -0.419 52.475 53.050 -0.260 0.000 0.894 172 N CB 1.675 39.812 38.487 -0.582 0.000 1.173 172 N HN 0.799 nan 8.380 nan 0.000 0.487 173 T N -0.869 113.660 114.554 -0.042 0.000 2.940 173 T HA 0.844 5.195 4.350 0.001 0.000 0.288 173 T C -0.244 174.398 174.700 -0.096 0.000 1.033 173 T CA -0.973 61.059 62.100 -0.113 0.000 1.033 173 T CB 1.742 70.495 68.868 -0.192 0.000 1.079 173 T HN 0.628 nan 8.240 nan 0.000 0.496 174 R N 0.646 121.040 120.500 -0.176 0.000 2.629 174 R HA 0.519 4.859 4.340 0.001 0.000 0.266 174 R C -1.765 174.436 176.300 -0.165 0.000 1.051 174 R CA -0.956 55.069 56.100 -0.126 0.000 0.895 174 R CB 0.715 31.024 30.300 0.016 0.000 1.246 174 R HN 0.490 nan 8.270 nan 0.000 0.459 175 F N 1.906 121.892 119.950 0.061 0.000 2.429 175 F HA 0.349 4.876 4.527 0.001 0.000 0.348 175 F C 0.648 176.543 175.800 0.159 0.000 1.109 175 F CA -0.408 57.659 58.000 0.113 0.000 1.232 175 F CB 0.792 39.844 39.000 0.087 0.000 1.157 175 F HN 0.253 nan 8.300 nan 0.000 0.564 176 I N 3.101 123.919 120.570 0.415 0.000 2.378 176 I HA 0.237 4.408 4.170 0.001 0.000 0.291 176 I C 0.156 176.487 176.117 0.357 0.000 0.992 176 I CA -0.947 60.554 61.300 0.336 0.000 1.154 176 I CB 1.113 39.295 38.000 0.304 0.000 1.315 176 I HN 0.496 nan 8.210 nan 0.000 0.448 177 E N 5.053 125.402 120.200 0.248 0.000 2.371 177 E HA 0.247 4.597 4.350 0.001 0.000 0.257 177 E C 0.217 176.884 176.600 0.112 0.000 1.134 177 E CA -0.614 55.887 56.400 0.167 0.000 0.919 177 E CB 0.839 30.598 29.700 0.099 0.000 1.025 177 E HN 0.231 nan 8.360 nan 0.000 0.438 178 R N 0.158 120.614 120.500 -0.073 0.000 2.734 178 R HA 0.443 4.783 4.340 0.001 0.000 0.266 178 R C 0.725 176.957 176.300 -0.114 0.000 1.044 178 R CA 0.443 56.343 56.100 -0.333 0.000 1.128 178 R CB 0.037 30.069 30.300 -0.446 0.000 1.010 178 R HN 0.778 nan 8.270 nan 0.000 0.461 179 G N -0.666 108.092 108.800 -0.069 0.000 2.332 179 G HA2 0.134 4.094 3.960 0.001 0.000 0.265 179 G HA3 0.134 4.094 3.960 0.001 0.000 0.265 179 G C 0.194 175.147 174.900 0.088 0.000 1.329 179 G CA -0.034 45.075 45.100 0.015 0.000 0.949 179 G HN 0.481 nan 8.290 nan 0.000 0.476 180 A N -0.420 122.443 122.820 0.072 0.000 1.865 180 A HA 0.034 4.355 4.320 0.001 0.000 0.217 180 A C 2.029 179.668 177.584 0.092 0.000 1.191 180 A CA 2.611 54.692 52.037 0.073 0.000 0.623 180 A CB -0.768 18.263 19.000 0.051 0.000 0.826 180 A HN 0.840 nan 8.150 nan 0.000 0.444 181 E N -1.344 118.915 120.200 0.099 0.000 2.058 181 E HA -0.215 4.136 4.350 0.001 0.000 0.194 181 E C 1.813 178.440 176.600 0.044 0.000 0.997 181 E CA 1.363 57.811 56.400 0.080 0.000 0.801 181 E CB -0.265 29.499 29.700 0.107 0.000 0.746 181 E HN 0.619 nan 8.360 nan 0.000 0.450 182 F N 2.004 121.922 119.950 -0.054 0.000 2.046 182 F HA -0.269 4.258 4.527 0.001 0.000 0.297 182 F C 1.925 177.706 175.800 -0.033 0.000 1.123 182 F CA 2.096 60.056 58.000 -0.067 0.000 1.199 182 F CB -0.127 38.869 39.000 -0.007 0.000 0.972 182 F HN 0.035 nan 8.300 nan 0.000 0.474 183 D N 0.297 120.895 120.400 0.331 0.000 2.149 183 D HA -0.211 4.430 4.640 0.001 0.000 0.198 183 D C 2.116 178.468 176.300 0.087 0.000 0.990 183 D CA 1.284 55.410 54.000 0.211 0.000 0.839 183 D CB -0.438 40.452 40.800 0.151 0.000 0.948 183 D HN 0.363 nan 8.370 nan 0.000 0.460 184 K N 0.588 121.014 120.400 0.043 0.000 2.025 184 K HA -0.077 4.244 4.320 0.001 0.000 0.207 184 K C 2.064 178.650 176.600 -0.023 0.000 1.049 184 K CA 1.167 57.464 56.287 0.017 0.000 0.933 184 K CB 0.006 32.518 32.500 0.020 0.000 0.714 184 K HN 0.017 nan 8.250 nan 0.000 0.438 185 A N 0.410 123.158 122.820 -0.120 0.000 1.877 185 A HA -0.157 4.163 4.320 0.001 0.000 0.216 185 A C 2.027 179.495 177.584 -0.195 0.000 1.186 185 A CA 1.275 53.186 52.037 -0.210 0.000 0.620 185 A CB -0.835 17.825 19.000 -0.567 0.000 0.822 185 A HN 0.421 nan 8.150 nan 0.000 0.443 186 F N 0.627 120.363 119.950 -0.357 0.000 2.146 186 F HA -0.169 4.359 4.527 0.001 0.000 0.298 186 F C 1.987 177.745 175.800 -0.071 0.000 1.096 186 F CA 1.792 59.609 58.000 -0.304 0.000 1.275 186 F CB 0.023 38.762 39.000 -0.436 0.000 1.008 186 F HN 0.225 nan 8.300 nan 0.000 0.480 187 D N -0.836 119.669 120.400 0.174 0.000 2.144 187 D HA -0.189 4.452 4.640 0.001 0.000 0.199 187 D C 2.400 178.749 176.300 0.082 0.000 0.984 187 D CA 1.415 55.494 54.000 0.131 0.000 0.834 187 D CB -0.605 40.244 40.800 0.082 0.000 0.955 187 D HN 0.205 nan 8.370 nan 0.000 0.465 188 S N -0.580 115.151 115.700 0.052 0.000 2.368 188 S HA -0.176 4.295 4.470 0.001 0.000 0.225 188 S C 1.842 176.471 174.600 0.048 0.000 1.030 188 S CA 0.647 58.869 58.200 0.036 0.000 0.999 188 S CB -0.421 62.795 63.200 0.025 0.000 0.844 188 S HN 0.218 nan 8.310 nan 0.000 0.459 189 F N 1.862 121.725 119.950 -0.145 0.000 2.102 189 F HA 0.019 4.546 4.527 0.001 0.000 0.298 189 F C 1.890 177.613 175.800 -0.129 0.000 1.105 189 F CA 1.470 59.354 58.000 -0.194 0.000 1.239 189 F CB -0.395 38.339 39.000 -0.443 0.000 0.991 189 F HN 0.214 nan 8.300 nan 0.000 0.474 190 I N 0.246 120.846 120.570 0.051 0.000 2.163 190 I HA -0.317 3.853 4.170 0.001 0.000 0.243 190 I C 2.526 178.605 176.117 -0.063 0.000 1.085 190 I CA 1.963 63.269 61.300 0.010 0.000 1.347 190 I CB -0.612 37.471 38.000 0.139 0.000 1.044 190 I HN 0.284 nan 8.210 nan 0.000 0.408 191 E N 1.469 121.649 120.200 -0.032 0.000 2.051 191 E HA -0.308 4.042 4.350 0.001 0.000 0.192 191 E C 2.254 178.806 176.600 -0.080 0.000 0.991 191 E CA 1.554 57.929 56.400 -0.040 0.000 0.799 191 E CB -0.027 29.663 29.700 -0.016 0.000 0.748 191 E HN 0.322 nan 8.360 nan 0.000 0.449 192 K N -0.192 120.142 120.400 -0.110 0.000 2.026 192 K HA -0.138 4.183 4.320 0.001 0.000 0.208 192 K C 2.264 178.751 176.600 -0.188 0.000 1.048 192 K CA 2.048 58.256 56.287 -0.131 0.000 0.929 192 K CB -0.246 32.181 32.500 -0.122 0.000 0.713 192 K HN 0.287 nan 8.250 nan 0.000 0.439 193 T N -3.565 110.794 114.554 -0.324 0.000 3.023 193 T HA 0.128 4.478 4.350 0.001 0.000 0.266 193 T C 1.482 176.068 174.700 -0.192 0.000 1.093 193 T CA 1.038 62.940 62.100 -0.330 0.000 1.129 193 T CB 0.127 68.634 68.868 -0.601 0.000 0.899 193 T HN 0.482 nan 8.240 nan 0.000 0.491 194 G N 0.569 109.280 108.800 -0.149 0.000 2.232 194 G HA2 0.090 4.050 3.960 0.001 0.000 0.226 194 G HA3 0.090 4.050 3.960 0.001 0.000 0.226 194 G C 1.219 176.085 174.900 -0.058 0.000 0.996 194 G CA 0.365 45.416 45.100 -0.082 0.000 0.626 194 G HN 1.692 nan 8.290 nan 0.000 0.509 195 G N -0.310 108.442 108.800 -0.079 0.000 2.155 195 G HA2 0.161 4.122 3.960 0.001 0.000 0.257 195 G HA3 0.161 4.122 3.960 0.001 0.000 0.257 195 G C 0.913 175.828 174.900 0.025 0.000 0.983 195 G CA 1.433 46.529 45.100 -0.007 0.000 0.676 195 G HN 2.302 nan 8.290 nan 0.000 0.528 196 A N -1.358 121.465 122.820 0.006 0.000 0.000 196 A HA 0.915 5.235 4.320 0.001 0.000 0.000 196 A C 1.962 179.571 177.584 0.041 0.000 0.000 196 A CA 0.955 53.005 52.037 0.023 0.000 0.000 196 A CB 0.408 19.414 19.000 0.010 0.000 0.000 196 A HN 2.192 nan 8.150 nan 0.000 0.000 197 G N -2.405 106.422 108.800 0.045 0.000 2.143 197 G HA2 0.222 4.182 3.960 0.001 0.000 0.249 197 G HA3 0.222 4.182 3.960 0.001 0.000 0.249 197 G C 1.513 176.461 174.900 0.080 0.000 0.981 197 G CA 1.139 46.275 45.100 0.060 0.000 0.665 197 G HN 2.705 nan 8.290 nan 0.000 0.528 198 G N -0.993 107.854 108.800 0.079 0.000 2.211 198 G HA2 -0.201 3.759 3.960 0.001 0.000 0.201 198 G HA3 -0.201 3.759 3.960 0.001 0.000 0.201 198 G C 1.265 176.226 174.900 0.102 0.000 0.997 198 G CA 0.513 45.662 45.100 0.082 0.000 0.652 198 G HN 1.027 nan 8.290 nan 0.000 0.500 199 I N 0.797 121.455 120.570 0.146 0.000 2.208 199 I HA -0.172 3.999 4.170 0.001 0.000 0.245 199 I C 2.792 179.050 176.117 0.236 0.000 1.097 199 I CA 1.995 63.436 61.300 0.236 0.000 1.363 199 I CB -0.272 37.902 38.000 0.289 0.000 1.051 199 I HN 0.186 nan 8.210 nan 0.000 0.413 200 K N -0.031 120.455 120.400 0.145 0.000 2.148 200 K HA -0.105 4.215 4.320 0.001 0.000 0.204 200 K C 2.091 178.696 176.600 0.007 0.000 1.050 200 K CA 1.621 57.952 56.287 0.073 0.000 0.942 200 K CB -0.236 32.293 32.500 0.048 0.000 0.724 200 K HN 0.293 nan 8.250 nan 0.000 0.446 201 T N 2.131 116.695 114.554 0.018 0.000 2.737 201 T HA -0.088 4.263 4.350 0.001 0.000 0.265 201 T C 1.905 176.570 174.700 -0.059 0.000 1.038 201 T CA 1.427 63.520 62.100 -0.011 0.000 1.144 201 T CB -0.225 68.649 68.868 0.010 0.000 0.866 201 T HN 0.383 nan 8.240 nan 0.000 0.434 202 I N 0.153 120.669 120.570 -0.089 0.000 2.614 202 I HA 0.012 4.183 4.170 0.001 0.000 0.258 202 I C 2.487 178.527 176.117 -0.127 0.000 1.189 202 I CA 1.190 62.309 61.300 -0.302 0.000 1.462 202 I CB -0.394 37.252 38.000 -0.591 0.000 1.092 202 I HN 0.046 nan 8.210 nan 0.000 0.442 203 R N 2.048 122.475 120.500 -0.121 0.000 2.120 203 R HA -0.004 4.336 4.340 0.001 0.000 0.234 203 R C 1.310 177.502 176.300 -0.180 0.000 1.123 203 R CA 1.096 56.931 56.100 -0.442 0.000 0.975 203 R CB -0.094 29.622 30.300 -0.974 0.000 0.866 203 R HN 0.574 nan 8.270 nan 0.000 0.446 207 D N -0.188 120.186 120.400 -0.043 0.000 2.355 207 D HA -0.003 4.637 4.640 0.001 0.000 0.218 207 D C 0.314 176.462 176.300 -0.253 0.000 1.004 207 D CA 0.089 53.992 54.000 -0.161 0.000 0.880 207 D CB -0.072 40.629 40.800 -0.166 0.000 0.911 207 D HN 0.036 nan 8.370 nan 0.000 0.528 208 F N 1.225 121.006 119.950 -0.281 0.000 2.385 208 F HA 0.317 4.844 4.527 0.001 0.000 0.336 208 F C 1.033 176.580 175.800 -0.421 0.000 1.100 208 F CA -0.389 57.394 58.000 -0.362 0.000 1.116 208 F CB 1.107 39.782 39.000 -0.542 0.000 1.166 208 F HN -0.143 nan 8.300 nan 0.000 0.511 209 H N 3.121 122.229 119.070 0.063 0.000 2.717 209 H HA 0.337 4.894 4.556 0.001 0.000 0.366 209 H C -1.250 174.305 175.328 0.379 0.000 1.132 209 H CA -0.981 55.278 56.048 0.352 0.000 1.180 209 H CB 2.646 32.756 29.762 0.581 0.000 1.678 209 H HN 0.414 nan 8.280 nan 0.000 0.537 210 L N 3.557 125.184 121.223 0.674 0.000 2.292 210 L HA 0.390 4.730 4.340 0.001 0.000 0.284 210 L C -0.761 176.329 176.870 0.367 0.000 1.065 210 L CA -0.113 55.011 54.840 0.473 0.000 0.806 210 L CB 0.221 42.415 42.059 0.224 0.000 1.175 210 L HN 0.465 nan 8.230 nan 0.000 0.431 211 I N 5.336 126.047 120.570 0.235 0.000 2.447 211 I HA 0.482 4.652 4.170 0.001 0.000 0.287 211 I C 0.016 176.219 176.117 0.145 0.000 1.023 211 I CA -0.769 60.569 61.300 0.063 0.000 1.083 211 I CB 1.801 39.687 38.000 -0.189 0.000 1.245 211 I HN 0.765 nan 8.210 nan 0.000 0.434 212 A N 7.616 130.523 122.820 0.145 0.000 2.425 212 A HA 0.651 4.972 4.320 0.001 0.000 0.249 212 A C -0.439 177.032 177.584 -0.188 0.000 1.084 212 A CA -0.137 51.882 52.037 -0.029 0.000 0.781 212 A CB 0.327 19.292 19.000 -0.058 0.000 1.019 212 A HN 0.711 nan 8.150 nan 0.000 0.490 213 L N 2.502 123.526 121.223 -0.331 0.000 2.280 213 L HA 0.348 4.688 4.340 0.001 0.000 0.287 213 L C -0.968 175.567 176.870 -0.559 0.000 1.023 213 L CA -0.637 53.977 54.840 -0.376 0.000 0.819 213 L CB 1.481 43.306 42.059 -0.390 0.000 1.212 213 L HN 0.562 nan 8.230 nan 0.000 0.420 214 D N 3.972 124.146 120.400 -0.378 0.000 2.454 214 D HA 0.300 4.940 4.640 0.001 0.000 0.225 214 D C -0.289 175.883 176.300 -0.213 0.000 1.081 214 D CA -0.236 53.561 54.000 -0.339 0.000 0.864 214 D CB 0.948 41.620 40.800 -0.214 0.000 1.040 214 D HN 0.031 nan 8.370 nan 0.000 0.517 215 F N 1.715 121.552 119.950 -0.188 0.000 2.484 215 F HA 0.189 4.717 4.527 0.001 0.000 0.360 215 F C 1.644 177.384 175.800 -0.099 0.000 1.101 215 F CA -0.141 57.728 58.000 -0.217 0.000 1.251 215 F CB 0.764 39.385 39.000 -0.631 0.000 1.132 215 F HN 0.028 nan 8.300 nan 0.000 0.570 216 K N 0.913 121.444 120.400 0.218 0.000 4.055 216 K HA 0.273 4.593 4.320 0.001 0.000 0.274 216 K C -0.432 176.293 176.600 0.209 0.000 0.996 216 K CA -0.787 55.587 56.287 0.145 0.000 1.764 216 K CB -0.049 32.499 32.500 0.080 0.000 3.206 216 K HN 0.292 nan 8.250 nan 0.000 0.889 217 E N 0.670 120.962 120.200 0.154 0.000 2.414 217 E HA 0.211 4.562 4.350 0.001 0.000 0.263 217 E C -0.222 176.474 176.600 0.160 0.000 1.000 217 E CA 0.275 56.758 56.400 0.137 0.000 0.914 217 E CB 0.835 30.580 29.700 0.076 0.000 0.948 217 E HN 0.527 nan 8.360 nan 0.000 0.444 218 G N 1.514 110.368 108.800 0.089 0.000 2.533 218 G HA2 0.629 4.590 3.960 0.001 0.000 0.304 218 G HA3 0.629 4.590 3.960 0.001 0.000 0.304 218 G C -1.188 173.622 174.900 -0.150 0.000 1.263 218 G CA -0.841 44.145 45.100 -0.191 0.000 0.964 218 G HN 0.304 nan 8.290 nan 0.000 0.479 219 R N 0.124 120.499 120.500 -0.208 0.000 2.538 219 R HA 0.625 4.966 4.340 0.001 0.000 0.292 219 R C -2.318 173.982 176.300 -0.001 0.000 1.008 219 R CA -1.039 55.026 56.100 -0.058 0.000 0.896 219 R CB 1.040 31.311 30.300 -0.048 0.000 1.187 219 R HN 0.346 nan 8.270 nan 0.000 0.440 220 F N 5.088 124.986 119.950 -0.087 0.000 2.482 220 F HA 0.690 5.218 4.527 0.001 0.000 0.331 220 F C -1.379 174.431 175.800 0.018 0.000 1.115 220 F CA -1.100 56.853 58.000 -0.078 0.000 0.955 220 F CB 1.833 40.789 39.000 -0.075 0.000 1.136 220 F HN 0.266 nan 8.300 nan 0.000 0.452 221 V N 7.300 126.909 119.914 -0.508 0.000 2.483 221 V HA 0.312 4.432 4.120 0.001 0.000 0.297 221 V C -0.136 175.469 176.094 -0.816 0.000 1.027 221 V CA -0.714 61.295 62.300 -0.484 0.000 0.855 221 V CB 1.591 33.278 31.823 -0.227 0.000 0.995 221 V HN 0.815 nan 8.190 nan 0.000 0.424 222 K N 2.775 122.740 120.400 -0.725 0.000 2.440 222 K HA 0.665 4.985 4.320 0.001 0.000 0.207 222 K C 0.520 176.916 176.600 -0.339 0.000 1.112 222 K CA 0.220 56.128 56.287 -0.631 0.000 1.036 222 K CB 1.608 33.731 32.500 -0.628 0.000 0.935 222 K HN 0.808 nan 8.250 nan 0.000 0.564 223 G N 0.608 109.243 108.800 -0.275 0.000 2.506 223 G HA2 0.389 4.349 3.960 0.001 0.000 0.292 223 G HA3 0.389 4.349 3.960 0.001 0.000 0.292 223 G C -1.702 173.108 174.900 -0.150 0.000 1.425 223 G CA -1.072 43.864 45.100 -0.272 0.000 0.788 223 G HN 0.004 nan 8.290 nan 0.000 0.490 224 F N 1.247 121.243 119.950 0.077 0.000 2.538 224 F HA 0.430 4.957 4.527 0.001 0.000 0.371 224 F C 1.625 177.554 175.800 0.215 0.000 1.087 224 F CA 0.949 59.036 58.000 0.147 0.000 1.250 224 F CB 0.942 40.044 39.000 0.170 0.000 1.110 224 F HN 1.307 nan 8.300 nan 0.000 0.570 225 G N 2.840 111.841 108.800 0.334 0.000 2.179 225 G HA2 -0.313 3.648 3.960 0.001 0.000 0.257 225 G HA3 -0.313 3.648 3.960 0.001 0.000 0.257 225 G C 0.157 175.144 174.900 0.146 0.000 1.010 225 G CA -0.080 45.123 45.100 0.172 0.000 0.736 225 G HN 0.665 nan 8.290 nan 0.000 0.513 226 Q N -0.426 119.413 119.800 0.065 0.000 3.075 226 Q HA 0.604 4.945 4.340 0.001 0.000 0.318 226 Q C 0.087 175.962 176.000 -0.209 0.000 0.907 226 Q CA 0.221 55.999 55.803 -0.041 0.000 0.882 226 Q CB 1.386 30.141 28.738 0.029 0.000 1.386 226 Q HN 0.714 nan 8.270 nan 0.000 0.408 227 A N 1.180 123.788 122.820 -0.352 0.000 2.337 227 A HA 0.833 5.153 4.320 0.001 0.000 0.329 227 A C -1.422 175.828 177.584 -0.557 0.000 1.146 227 A CA -0.323 51.519 52.037 -0.324 0.000 0.800 227 A CB 0.791 19.663 19.000 -0.213 0.000 1.220 227 A HN 0.435 nan 8.150 nan 0.000 0.472 228 Y N 0.331 120.652 120.300 0.034 0.000 2.524 228 Y HA 0.433 4.984 4.550 0.001 0.000 0.347 228 Y C -0.578 175.344 175.900 0.037 0.000 1.005 228 Y CA -0.926 57.220 58.100 0.077 0.000 1.025 228 Y CB 2.120 40.680 38.460 0.166 0.000 1.275 228 Y HN 0.575 nan 8.280 nan 0.000 0.460 229 D N 2.641 123.139 120.400 0.163 0.000 2.175 229 D HA 0.579 5.220 4.640 0.001 0.000 0.248 229 D C -0.638 175.728 176.300 0.110 0.000 1.047 229 D CA -0.001 54.053 54.000 0.089 0.000 0.883 229 D CB 1.789 42.614 40.800 0.043 0.000 1.180 229 D HN 0.401 nan 8.370 nan 0.000 0.438 230 I N 1.560 122.177 120.570 0.077 0.000 2.689 230 I HA 0.456 4.627 4.170 0.001 0.000 0.299 230 I C -1.153 175.031 176.117 0.111 0.000 1.059 230 I CA -1.022 60.333 61.300 0.092 0.000 1.055 230 I CB 2.410 40.461 38.000 0.085 0.000 1.243 230 I HN 0.023 nan 8.210 nan 0.000 0.425 231 L N 4.915 126.204 121.223 0.109 0.000 2.710 231 L HA 0.668 5.009 4.340 0.001 0.000 0.262 231 L C 0.098 177.021 176.870 0.088 0.000 0.940 231 L CA 0.581 55.484 54.840 0.105 0.000 0.944 231 L CB 1.199 43.304 42.059 0.076 0.000 1.348 231 L HN 0.894 nan 8.230 nan 0.000 0.425 232 G N 4.176 113.032 108.800 0.093 0.000 2.591 232 G HA2 -0.348 3.613 3.960 0.001 0.000 0.298 232 G HA3 -0.348 3.613 3.960 0.001 0.000 0.298 232 G C 0.281 175.219 174.900 0.064 0.000 1.195 232 G CA 0.640 45.779 45.100 0.065 0.000 0.989 232 G HN 1.124 nan 8.290 nan 0.000 0.551 233 D N 1.258 121.685 120.400 0.045 0.000 2.368 233 D HA 0.186 4.826 4.640 0.001 0.000 0.218 233 D C 0.626 176.948 176.300 0.037 0.000 1.112 233 D CA 0.324 54.346 54.000 0.037 0.000 0.834 233 D CB 0.048 40.863 40.800 0.024 0.000 0.953 233 D HN 0.618 nan 8.370 nan 0.000 0.505 234 K N 0.633 121.061 120.400 0.048 0.000 2.156 234 K HA 0.603 4.924 4.320 0.001 0.000 0.271 234 K C -0.554 176.084 176.600 0.063 0.000 0.995 234 K CA -0.702 55.615 56.287 0.051 0.000 0.890 234 K CB 2.564 35.096 32.500 0.052 0.000 1.073 234 K HN 0.067 nan 8.250 nan 0.000 0.454 235 I N 0.901 121.513 120.570 0.070 0.000 2.656 235 I HA 0.569 4.740 4.170 0.001 0.000 0.292 235 I C -1.745 174.461 176.117 0.149 0.000 1.144 235 I CA -0.507 60.851 61.300 0.097 0.000 1.038 235 I CB 1.725 39.753 38.000 0.047 0.000 1.244 235 I HN 0.784 nan 8.210 nan 0.000 0.420 236 A N 5.633 128.575 122.820 0.204 0.000 2.449 236 A HA 0.529 4.850 4.320 0.001 0.000 0.302 236 A C -1.734 176.042 177.584 0.320 0.000 1.048 236 A CA -0.449 51.728 52.037 0.234 0.000 0.708 236 A CB 1.096 20.178 19.000 0.136 0.000 1.274 236 A HN 0.703 nan 8.150 nan 0.000 0.410 237 Y N 2.309 122.717 120.300 0.181 0.000 2.411 237 Y HA 0.321 4.872 4.550 0.001 0.000 0.333 237 Y C 0.782 176.622 175.900 -0.100 0.000 1.186 237 Y CA 0.183 58.250 58.100 -0.055 0.000 1.381 237 Y CB 1.093 39.520 38.460 -0.056 0.000 1.273 237 Y HN 0.302 nan 8.280 nan 0.000 0.546 238 V N 4.406 123.847 119.914 -0.789 0.000 3.354 238 V HA 0.102 4.222 4.120 0.001 0.000 0.258 238 V C 1.288 176.905 176.094 -0.796 0.000 1.159 238 V CA 1.303 63.229 62.300 -0.623 0.000 1.125 238 V CB -0.131 31.446 31.823 -0.409 0.000 0.774 238 V HN 0.993 nan 8.190 nan 0.000 0.464 239 G N -0.588 107.274 108.800 -1.563 0.000 4.873 239 G HA2 0.160 4.120 3.960 0.001 0.000 0.314 239 G HA3 0.160 4.120 3.960 0.001 0.000 0.314 239 G C 0.248 174.967 174.900 -0.301 0.000 1.426 239 G CA -0.238 44.364 45.100 -0.831 0.000 1.136 239 G HN 0.209 nan 8.290 nan 0.000 0.589 240 D N 0.841 121.159 120.400 -0.136 0.000 2.219 240 D HA -0.071 4.569 4.640 0.001 0.000 0.205 240 D C 1.960 178.284 176.300 0.040 0.000 0.970 240 D CA 0.839 54.905 54.000 0.109 0.000 0.851 240 D CB 0.413 41.264 40.800 0.085 0.000 0.943 240 D HN 0.412 nan 8.370 nan 0.000 0.488 241 K N 0.432 120.811 120.400 -0.035 0.000 2.486 241 K HA 0.230 4.551 4.320 0.001 0.000 0.194 241 K C 1.159 177.747 176.600 -0.019 0.000 1.033 241 K CA 0.300 56.570 56.287 -0.029 0.000 1.004 241 K CB 0.426 32.894 32.500 -0.053 0.000 0.798 241 K HN 0.104 nan 8.250 nan 0.000 0.495 242 G N 2.133 110.910 108.800 -0.038 0.000 2.760 242 G HA2 -0.264 3.697 3.960 0.001 0.000 0.246 242 G HA3 -0.264 3.697 3.960 0.001 0.000 0.246 242 G C -0.755 174.080 174.900 -0.109 0.000 1.359 242 G CA -0.772 44.289 45.100 -0.066 0.000 0.861 242 G HN 0.313 nan 8.290 nan 0.000 0.541 243 N N 1.393 120.020 118.700 -0.122 0.000 2.142 243 N HA 0.013 4.754 4.740 0.001 0.000 0.282 243 N C -0.392 175.044 175.510 -0.124 0.000 1.342 243 N CA 0.059 53.051 53.050 -0.096 0.000 0.831 243 N CB 0.826 39.298 38.487 -0.025 0.000 1.083 243 N HN 0.396 nan 8.380 nan 0.000 0.492 244 P HA 0.043 nan 4.420 nan 0.000 0.264 244 P C -0.135 177.005 177.300 -0.268 0.000 1.259 244 P CA 0.266 63.215 63.100 -0.250 0.000 0.841 244 P CB 0.314 31.830 31.700 -0.306 0.000 1.232 245 H N 1.277 120.284 119.070 -0.105 0.000 2.730 245 H HA 0.098 4.655 4.556 0.001 0.000 0.376 245 H C 0.709 175.908 175.328 -0.215 0.000 1.299 245 H CA 0.525 56.467 56.048 -0.176 0.000 1.447 245 H CB -0.251 29.422 29.762 -0.148 0.000 1.493 245 H HN 0.058 nan 8.280 nan 0.000 0.619 246 N N -0.326 118.228 118.700 -0.243 0.000 2.741 246 N HA -0.234 4.506 4.740 0.001 0.000 0.250 246 N C -0.914 174.488 175.510 -0.180 0.000 1.115 246 N CA 0.526 53.397 53.050 -0.298 0.000 0.724 246 N CB -1.189 37.249 38.487 -0.081 0.000 1.090 246 N HN 0.497 nan 8.380 nan 0.000 0.558 247 F N -3.659 116.305 119.950 0.023 0.000 3.074 247 F HA -0.282 4.245 4.527 0.000 0.000 0.287 247 F C 1.216 177.014 175.800 -0.002 0.000 0.932 247 F CA 0.369 58.371 58.000 0.004 0.000 0.995 247 F CB -2.302 36.701 39.000 0.006 0.000 0.966 247 F HN 0.269 nan 8.300 nan 0.000 0.721 248 A N 0.000 122.869 122.820 0.082 0.000 2.254 248 A HA 0.000 4.320 4.320 0.001 0.000 0.244 248 A CA 0.000 52.069 52.037 0.053 0.000 0.836 248 A CB 0.000 19.003 19.000 0.004 0.000 0.831 248 A HN 0.000 nan 8.150 nan 0.000 0.486