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 3efh_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIKIFSGSSH QDLSQKIADR LGLELGKVVT KKFSNQETCV EIGESVRGED DATA SEQUENCE VYIVQSGCGE INDNLMELLI MINACKIASA SRVTAVIPCF PYARQDKKDK DATA SEQUENCE SRAPISAKLV ANMLSVAGAD HIITMDLHAS QIQGFFDIPV DNLYAEPAVL DATA SEQUENCE KWIRENISEW RNCTIVSPDA GGAKRVTSIA DRLNVDFALI HKERKXXXXX DATA SEQUENCE XXMVLVGDVK DRVAILVDDM ADTCGTICHA ADKLLSAGAT RVYAILTHGI DATA SEQUENCE FSGPAISRIN NACFEAVVVT NTIPQEDKMK HCSKIQVIDI SMILAEAIRR DATA SEQUENCE THNGESVSYL FSHV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.496 175.510 -0.024 0.000 1.280 3 N CA 0.000 53.088 53.050 0.063 0.000 0.885 3 N CB 0.000 38.601 38.487 0.189 0.000 1.341 4 I N 1.676 122.149 120.570 -0.161 0.000 2.581 4 I HA 0.327 4.495 4.170 -0.003 0.000 0.288 4 I C -0.880 175.192 176.117 -0.075 0.000 1.047 4 I CA -0.144 61.017 61.300 -0.231 0.000 1.374 4 I CB 0.522 38.258 38.000 -0.440 0.000 1.423 4 I HN -0.038 nan 8.210 nan 0.000 0.549 5 K N 8.610 129.024 120.400 0.024 0.000 2.535 5 K HA 0.499 4.817 4.320 -0.003 0.000 0.250 5 K C -1.274 175.352 176.600 0.043 0.000 0.948 5 K CA -0.450 55.831 56.287 -0.010 0.000 0.796 5 K CB 2.132 34.689 32.500 0.095 0.000 1.216 5 K HN 0.513 nan 8.250 nan 0.000 0.432 6 I N 3.466 123.939 120.570 -0.161 0.000 2.389 6 I HA 0.435 4.603 4.170 -0.003 0.000 0.288 6 I C -0.472 175.480 176.117 -0.274 0.000 0.999 6 I CA -0.794 60.462 61.300 -0.073 0.000 1.129 6 I CB 0.765 38.719 38.000 -0.076 0.000 1.288 6 I HN 0.323 nan 8.210 nan 0.000 0.444 7 F N 2.775 122.757 119.950 0.052 0.000 2.538 7 F HA 0.408 4.934 4.527 -0.003 0.000 0.325 7 F C 0.647 176.464 175.800 0.030 0.000 1.066 7 F CA -0.694 57.324 58.000 0.030 0.000 0.946 7 F CB 2.086 41.099 39.000 0.022 0.000 1.199 7 F HN 0.314 nan 8.300 nan 0.000 0.473 8 S N 1.016 116.841 115.700 0.208 0.000 2.433 8 S HA 0.672 5.140 4.470 -0.003 0.000 0.310 8 S C 0.059 174.728 174.600 0.115 0.000 1.097 8 S CA -0.566 57.710 58.200 0.126 0.000 1.103 8 S CB 0.468 63.715 63.200 0.078 0.000 0.992 8 S HN 0.879 nan 8.310 nan 0.000 0.469 9 G N 2.832 111.684 108.800 0.086 0.000 2.580 9 G HA2 0.582 4.540 3.960 -0.003 0.000 0.278 9 G HA3 0.582 4.540 3.960 -0.003 0.000 0.278 9 G C -0.219 174.703 174.900 0.037 0.000 1.212 9 G CA -0.009 45.120 45.100 0.048 0.000 0.939 9 G HN 1.215 nan 8.290 nan 0.000 0.513 10 S N -1.796 113.911 115.700 0.011 0.000 3.784 10 S HA -0.190 4.278 4.470 -0.003 0.000 0.636 10 S C 1.320 175.885 174.600 -0.057 0.000 2.075 10 S CA 0.391 58.584 58.200 -0.012 0.000 2.280 10 S CB -1.409 61.817 63.200 0.044 0.000 0.330 10 S HN 0.911 nan 8.310 nan 0.000 1.762 11 S N -0.244 115.364 115.700 -0.154 0.000 2.524 11 S HA 0.190 4.659 4.470 -0.003 0.000 0.222 11 S C 0.055 174.553 174.600 -0.169 0.000 1.040 11 S CA 0.010 58.099 58.200 -0.184 0.000 0.915 11 S CB 0.054 63.096 63.200 -0.264 0.000 0.831 11 S HN 0.619 nan 8.310 nan 0.000 0.492 12 H N 2.751 121.825 119.070 0.007 0.000 3.392 12 H HA 0.172 4.726 4.556 -0.003 0.000 0.253 12 H C 1.159 176.494 175.328 0.010 0.000 1.682 12 H CA -0.169 55.884 56.048 0.008 0.000 1.535 12 H CB 0.058 29.825 29.762 0.007 0.000 1.823 12 H HN 0.168 nan 8.280 nan 0.000 0.576 13 Q N 1.563 121.418 119.800 0.091 0.000 2.443 13 Q HA -0.159 4.180 4.340 -0.003 0.000 0.213 13 Q C 0.921 176.958 176.000 0.061 0.000 0.982 13 Q CA 0.663 56.502 55.803 0.060 0.000 0.894 13 Q CB 0.165 28.923 28.738 0.034 0.000 0.947 13 Q HN 0.739 nan 8.270 nan 0.000 0.480 14 D N 1.038 121.489 120.400 0.086 0.000 2.421 14 D HA -0.237 4.401 4.640 -0.003 0.000 0.195 14 D C 1.879 178.197 176.300 0.031 0.000 1.022 14 D CA 1.260 55.293 54.000 0.055 0.000 0.871 14 D CB -0.450 40.380 40.800 0.050 0.000 1.026 14 D HN 0.211 nan 8.370 nan 0.000 0.462 15 L N 0.509 121.750 121.223 0.030 0.000 2.179 15 L HA -0.026 4.312 4.340 -0.003 0.000 0.208 15 L C 2.249 179.129 176.870 0.017 0.000 1.096 15 L CA 1.272 56.123 54.840 0.018 0.000 0.779 15 L CB -0.313 41.756 42.059 0.016 0.000 0.922 15 L HN -0.117 nan 8.230 nan 0.000 0.443 16 S N -0.617 115.099 115.700 0.026 0.000 2.359 16 S HA -0.269 4.199 4.470 -0.003 0.000 0.224 16 S C 1.869 176.468 174.600 -0.001 0.000 1.035 16 S CA 1.452 59.663 58.200 0.018 0.000 1.018 16 S CB -0.368 62.851 63.200 0.032 0.000 0.876 16 S HN 0.493 nan 8.310 nan 0.000 0.448 17 Q N 1.556 121.357 119.800 0.001 0.000 2.096 17 Q HA -0.071 4.267 4.340 -0.003 0.000 0.204 17 Q C 1.874 177.865 176.000 -0.015 0.000 0.982 17 Q CA 1.634 57.431 55.803 -0.009 0.000 0.850 17 Q CB -0.221 28.516 28.738 -0.002 0.000 0.901 17 Q HN 0.482 nan 8.270 nan 0.000 0.422 18 K N -0.432 119.963 120.400 -0.009 0.000 2.057 18 K HA -0.093 4.226 4.320 -0.003 0.000 0.207 18 K C 2.116 178.704 176.600 -0.020 0.000 1.049 18 K CA 1.431 57.711 56.287 -0.012 0.000 0.931 18 K CB -0.199 32.297 32.500 -0.006 0.000 0.714 18 K HN 0.271 nan 8.250 nan 0.000 0.440 19 I N 1.213 121.770 120.570 -0.022 0.000 2.252 19 I HA -0.259 3.909 4.170 -0.003 0.000 0.245 19 I C 2.566 178.652 176.117 -0.052 0.000 1.102 19 I CA 1.063 62.342 61.300 -0.036 0.000 1.385 19 I CB -0.417 37.563 38.000 -0.032 0.000 1.064 19 I HN 0.125 nan 8.210 nan 0.000 0.414 20 A N 0.613 123.402 122.820 -0.051 0.000 1.940 20 A HA -0.246 4.073 4.320 -0.003 0.000 0.219 20 A C 1.919 179.471 177.584 -0.053 0.000 1.176 20 A CA 2.143 54.142 52.037 -0.063 0.000 0.631 20 A CB -0.603 18.358 19.000 -0.065 0.000 0.814 20 A HN 0.352 nan 8.150 nan 0.000 0.446 21 D N -0.216 120.160 120.400 -0.039 0.000 2.078 21 D HA -0.138 4.500 4.640 -0.003 0.000 0.193 21 D C 2.083 178.363 176.300 -0.033 0.000 0.990 21 D CA 1.227 55.208 54.000 -0.032 0.000 0.827 21 D CB -0.455 40.331 40.800 -0.023 0.000 0.975 21 D HN 0.410 nan 8.370 nan 0.000 0.451 22 R N 0.135 120.615 120.500 -0.033 0.000 2.249 22 R HA -0.047 4.291 4.340 -0.003 0.000 0.230 22 R C 1.793 178.069 176.300 -0.040 0.000 1.121 22 R CA 0.543 56.623 56.100 -0.032 0.000 0.997 22 R CB -0.200 30.081 30.300 -0.031 0.000 0.867 22 R HN 0.298 nan 8.270 nan 0.000 0.465 23 L N -0.783 120.409 121.223 -0.051 0.000 2.693 23 L HA 0.254 4.592 4.340 -0.003 0.000 0.235 23 L C 0.909 177.749 176.870 -0.050 0.000 1.127 23 L CA 0.113 54.918 54.840 -0.058 0.000 0.914 23 L CB 0.561 42.568 42.059 -0.087 0.000 1.193 23 L HN 0.292 nan 8.230 nan 0.000 0.502 24 G N 1.276 110.050 108.800 -0.043 0.000 2.198 24 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.257 24 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.257 24 G C -0.164 174.709 174.900 -0.045 0.000 1.042 24 G CA 0.173 45.250 45.100 -0.037 0.000 0.791 24 G HN 0.237 nan 8.290 nan 0.000 0.502 25 L N -1.063 120.126 121.223 -0.058 0.000 2.323 25 L HA 0.717 5.055 4.340 -0.003 0.000 0.265 25 L C 0.397 177.223 176.870 -0.073 0.000 1.012 25 L CA -1.139 53.659 54.840 -0.071 0.000 0.820 25 L CB 1.806 43.808 42.059 -0.094 0.000 1.334 25 L HN 0.155 nan 8.230 nan 0.000 0.427 26 E N 0.888 121.038 120.200 -0.084 0.000 2.227 26 E HA 0.518 4.866 4.350 -0.003 0.000 0.268 26 E C -1.138 175.380 176.600 -0.136 0.000 0.990 26 E CA -0.841 55.506 56.400 -0.088 0.000 0.856 26 E CB 2.059 31.715 29.700 -0.073 0.000 1.159 26 E HN 0.331 nan 8.360 nan 0.000 0.401 27 L N 1.414 122.556 121.223 -0.134 0.000 2.397 27 L HA 0.255 4.593 4.340 -0.003 0.000 0.271 27 L C 0.957 177.655 176.870 -0.287 0.000 1.148 27 L CA -0.394 54.324 54.840 -0.205 0.000 0.825 27 L CB 0.519 42.508 42.059 -0.116 0.000 1.117 27 L HN 0.616 nan 8.230 nan 0.000 0.456 28 G N 1.160 109.582 108.800 -0.630 0.000 2.484 28 G HA2 0.328 4.286 3.960 -0.003 0.000 0.235 28 G HA3 0.328 4.286 3.960 -0.003 0.000 0.235 28 G C 0.033 174.865 174.900 -0.113 0.000 1.282 28 G CA -0.413 44.269 45.100 -0.697 0.000 0.857 28 G HN 0.690 nan 8.290 nan 0.000 0.571 29 K N 0.553 121.000 120.400 0.079 0.000 2.378 29 K HA 0.522 4.841 4.320 -0.003 0.000 0.288 29 K C -0.177 176.572 176.600 0.248 0.000 1.057 29 K CA -0.275 56.093 56.287 0.134 0.000 0.971 29 K CB 0.603 33.153 32.500 0.084 0.000 0.975 29 K HN 0.818 nan 8.250 nan 0.000 0.475 30 V N 1.739 121.761 119.914 0.180 0.000 2.588 30 V HA 0.528 4.646 4.120 -0.003 0.000 0.304 30 V C -0.335 175.789 176.094 0.051 0.000 1.042 30 V CA -1.145 61.230 62.300 0.125 0.000 0.877 30 V CB 1.691 33.598 31.823 0.139 0.000 0.996 30 V HN 0.635 nan 8.190 nan 0.000 0.425 31 V N 4.341 124.264 119.914 0.016 0.000 2.328 31 V HA 0.667 4.785 4.120 -0.003 0.000 0.278 31 V C 0.118 176.191 176.094 -0.035 0.000 1.021 31 V CA 0.273 62.568 62.300 -0.010 0.000 0.838 31 V CB 1.479 33.295 31.823 -0.012 0.000 0.999 31 V HN 1.081 nan 8.190 nan 0.000 0.447 32 T N 6.235 120.763 114.554 -0.044 0.000 2.770 32 T HA 0.551 4.899 4.350 -0.003 0.000 0.283 32 T C -0.570 174.069 174.700 -0.101 0.000 0.988 32 T CA -0.531 61.527 62.100 -0.071 0.000 0.957 32 T CB 0.764 69.596 68.868 -0.059 0.000 0.930 32 T HN 0.788 nan 8.240 nan 0.000 0.443 33 K N 3.819 124.127 120.400 -0.152 0.000 2.270 33 K HA 0.561 4.879 4.320 -0.003 0.000 0.255 33 K C -0.697 175.700 176.600 -0.337 0.000 0.936 33 K CA -0.821 55.332 56.287 -0.223 0.000 0.809 33 K CB 1.544 33.898 32.500 -0.244 0.000 1.131 33 K HN 0.512 nan 8.250 nan 0.000 0.427 34 K N 2.874 123.088 120.400 -0.310 0.000 2.426 34 K HA 0.354 4.672 4.320 -0.003 0.000 0.254 34 K C -0.915 175.531 176.600 -0.257 0.000 0.936 34 K CA -0.731 55.384 56.287 -0.287 0.000 0.801 34 K CB 1.147 33.571 32.500 -0.127 0.000 1.139 34 K HN 0.232 nan 8.250 nan 0.000 0.424 35 F N 1.077 121.022 119.950 -0.008 0.000 2.399 35 F HA 0.129 4.654 4.527 -0.003 0.000 0.313 35 F C 2.216 178.012 175.800 -0.006 0.000 1.202 35 F CA 0.251 58.247 58.000 -0.007 0.000 1.192 35 F CB 0.240 39.236 39.000 -0.006 0.000 1.256 35 F HN 0.796 nan 8.300 nan 0.000 0.558 36 S N 0.371 116.199 115.700 0.213 0.000 2.419 36 S HA -0.270 4.198 4.470 -0.003 0.000 0.235 36 S C 1.823 176.481 174.600 0.096 0.000 1.019 36 S CA 1.859 60.124 58.200 0.108 0.000 0.982 36 S CB -0.962 62.282 63.200 0.075 0.000 0.789 36 S HN 0.678 nan 8.310 nan 0.000 0.490 37 N N 0.288 119.067 118.700 0.132 0.000 2.348 37 N HA -0.148 4.591 4.740 -0.003 0.000 0.185 37 N C 0.444 176.011 175.510 0.095 0.000 1.019 37 N CA 0.967 54.079 53.050 0.103 0.000 0.880 37 N CB -0.097 38.460 38.487 0.116 0.000 0.965 37 N HN 0.346 nan 8.380 nan 0.000 0.437 38 Q N -0.948 118.915 119.800 0.104 0.000 2.424 38 Q HA -0.234 4.104 4.340 -0.003 0.000 0.234 38 Q C -0.726 175.311 176.000 0.062 0.000 0.748 38 Q CA 0.720 56.558 55.803 0.059 0.000 1.286 38 Q CB -2.277 26.483 28.738 0.035 0.000 1.494 38 Q HN 0.735 nan 8.270 nan 0.000 0.683 39 E N 0.800 121.084 120.200 0.138 0.000 2.415 39 E HA 0.119 4.467 4.350 -0.003 0.000 0.260 39 E C -0.654 175.955 176.600 0.015 0.000 1.016 39 E CA 0.425 56.914 56.400 0.148 0.000 0.924 39 E CB 0.546 30.454 29.700 0.348 0.000 0.961 39 E HN 0.015 nan 8.360 nan 0.000 0.459 40 T N 5.018 119.560 114.554 -0.019 0.000 2.744 40 T HA 0.249 4.597 4.350 -0.003 0.000 0.291 40 T C -0.578 174.063 174.700 -0.098 0.000 0.957 40 T CA -0.540 61.511 62.100 -0.082 0.000 1.002 40 T CB 0.267 69.104 68.868 -0.052 0.000 0.919 40 T HN 0.448 nan 8.240 nan 0.000 0.468 41 C N 3.997 123.193 119.300 -0.173 0.000 2.329 41 C HA 0.789 5.247 4.460 -0.003 0.000 0.329 41 C C 0.185 175.108 174.990 -0.112 0.000 1.275 41 C CA -0.810 58.123 59.018 -0.143 0.000 1.726 41 C CB 0.285 27.896 27.740 -0.215 0.000 2.291 41 C HN 0.639 nan 8.230 nan 0.000 0.514 42 V N 2.709 122.575 119.914 -0.081 0.000 2.638 42 V HA 0.554 4.673 4.120 -0.003 0.000 0.306 42 V C -0.542 175.511 176.094 -0.067 0.000 1.052 42 V CA -0.372 61.883 62.300 -0.075 0.000 0.885 42 V CB 1.892 33.668 31.823 -0.078 0.000 0.999 42 V HN 0.923 nan 8.190 nan 0.000 0.424 43 E N 4.354 124.518 120.200 -0.060 0.000 2.265 43 E HA 0.445 4.793 4.350 -0.003 0.000 0.262 43 E C -1.230 175.341 176.600 -0.048 0.000 0.889 43 E CA -0.733 55.638 56.400 -0.049 0.000 0.789 43 E CB 1.349 31.029 29.700 -0.033 0.000 1.221 43 E HN 0.545 nan 8.360 nan 0.000 0.414 44 I N 4.192 124.719 120.570 -0.071 0.000 2.452 44 I HA 0.128 4.296 4.170 -0.003 0.000 0.287 44 I C 1.417 177.540 176.117 0.011 0.000 1.079 44 I CA 0.310 61.564 61.300 -0.075 0.000 1.387 44 I CB 0.462 38.362 38.000 -0.166 0.000 1.404 44 I HN 0.816 nan 8.210 nan 0.000 0.522 45 G N 6.023 114.870 108.800 0.078 0.000 3.026 45 G HA2 0.101 4.059 3.960 -0.003 0.000 0.208 45 G HA3 0.101 4.059 3.960 -0.003 0.000 0.208 45 G C 0.377 175.328 174.900 0.086 0.000 1.169 45 G CA -0.023 45.123 45.100 0.076 0.000 0.788 45 G HN 0.795 nan 8.290 nan 0.000 0.533 46 E N -1.947 118.320 120.200 0.112 0.000 2.437 46 E HA 0.415 4.763 4.350 -0.003 0.000 0.280 46 E C -1.348 175.311 176.600 0.099 0.000 1.044 46 E CA -0.950 55.510 56.400 0.099 0.000 0.826 46 E CB 0.388 30.152 29.700 0.108 0.000 1.358 46 E HN -0.109 nan 8.360 nan 0.000 0.459 47 S N 0.272 116.016 115.700 0.073 0.000 2.488 47 S HA 0.115 4.583 4.470 -0.003 0.000 0.278 47 S C 0.766 175.417 174.600 0.084 0.000 1.259 47 S CA -0.119 58.116 58.200 0.059 0.000 1.061 47 S CB 0.414 63.638 63.200 0.041 0.000 0.910 47 S HN 0.640 nan 8.310 nan 0.000 0.491 48 V N 3.688 123.648 119.914 0.076 0.000 3.647 48 V HA 0.393 4.511 4.120 -0.003 0.000 0.279 48 V C 0.949 177.075 176.094 0.053 0.000 1.314 48 V CA -0.299 62.056 62.300 0.090 0.000 1.125 48 V CB -0.888 30.984 31.823 0.082 0.000 0.907 48 V HN 0.823 nan 8.190 nan 0.000 0.434 49 R N 1.792 122.313 120.500 0.036 0.000 2.549 49 R HA 0.283 4.621 4.340 -0.003 0.000 0.336 49 R C 1.375 177.693 176.300 0.031 0.000 0.891 49 R CA 1.331 57.447 56.100 0.026 0.000 1.102 49 R CB -0.551 29.761 30.300 0.020 0.000 0.899 49 R HN 0.906 nan 8.270 nan 0.000 0.407 50 G N 2.810 111.626 108.800 0.028 0.000 2.176 50 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.253 50 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.253 50 G C -0.112 174.814 174.900 0.043 0.000 0.979 50 G CA 0.318 45.438 45.100 0.032 0.000 0.641 50 G HN 0.620 nan 8.290 nan 0.000 0.530 51 E N -0.188 120.041 120.200 0.048 0.000 2.239 51 E HA 0.500 4.848 4.350 -0.003 0.000 0.261 51 E C -0.889 175.743 176.600 0.053 0.000 1.016 51 E CA -0.799 55.638 56.400 0.060 0.000 0.882 51 E CB 0.924 30.666 29.700 0.070 0.000 1.190 51 E HN 0.065 nan 8.360 nan 0.000 0.415 52 D N 1.256 121.694 120.400 0.062 0.000 2.441 52 D HA 0.171 4.809 4.640 -0.003 0.000 0.221 52 D C -1.296 175.014 176.300 0.017 0.000 1.156 52 D CA -0.263 53.760 54.000 0.039 0.000 0.896 52 D CB 0.438 41.331 40.800 0.155 0.000 1.028 52 D HN -0.004 nan 8.370 nan 0.000 0.509 53 V N 4.734 124.600 119.914 -0.080 0.000 2.465 53 V HA 0.250 4.369 4.120 -0.003 0.000 0.279 53 V C -0.491 175.489 176.094 -0.190 0.000 1.045 53 V CA -0.441 61.869 62.300 0.017 0.000 0.938 53 V CB 0.698 32.557 31.823 0.060 0.000 0.986 53 V HN 0.350 nan 8.190 nan 0.000 0.467 54 Y N 4.649 125.022 120.300 0.122 0.000 2.363 54 Y HA 0.575 5.123 4.550 -0.003 0.000 0.325 54 Y C 0.038 176.019 175.900 0.134 0.000 0.984 54 Y CA -0.613 57.545 58.100 0.097 0.000 1.248 54 Y CB 1.328 39.819 38.460 0.052 0.000 1.116 54 Y HN 0.466 nan 8.280 nan 0.000 0.470 55 I N 4.270 124.963 120.570 0.205 0.000 2.315 55 I HA 0.305 4.473 4.170 -0.003 0.000 0.291 55 I C -0.521 175.680 176.117 0.141 0.000 1.006 55 I CA -0.824 60.583 61.300 0.179 0.000 1.265 55 I CB 0.922 38.980 38.000 0.097 0.000 1.387 55 I HN 0.227 nan 8.210 nan 0.000 0.475 56 V N 6.123 126.117 119.914 0.134 0.000 2.364 56 V HA 0.229 4.347 4.120 -0.003 0.000 0.272 56 V C -0.014 176.124 176.094 0.074 0.000 1.036 56 V CA -0.520 61.837 62.300 0.095 0.000 0.880 56 V CB 1.177 33.047 31.823 0.080 0.000 0.991 56 V HN 0.627 nan 8.190 nan 0.000 0.460 57 Q N 3.577 123.410 119.800 0.055 0.000 2.431 57 Q HA 0.471 4.810 4.340 -0.003 0.000 0.249 57 Q C -0.473 175.548 176.000 0.035 0.000 1.025 57 Q CA 0.294 56.121 55.803 0.040 0.000 0.835 57 Q CB 1.548 30.296 28.738 0.017 0.000 1.207 57 Q HN 0.793 nan 8.270 nan 0.000 0.490 58 S N 2.191 117.922 115.700 0.051 0.000 2.482 58 S HA 0.939 5.407 4.470 -0.003 0.000 0.303 58 S C -0.037 174.607 174.600 0.074 0.000 1.091 58 S CA 0.358 58.583 58.200 0.042 0.000 1.057 58 S CB 1.063 64.287 63.200 0.040 0.000 1.031 58 S HN 0.851 nan 8.310 nan 0.000 0.485 59 G N 1.410 110.228 108.800 0.029 0.000 2.201 59 G HA2 0.093 4.051 3.960 -0.003 0.000 0.102 59 G HA3 0.093 4.051 3.960 -0.003 0.000 0.102 59 G C 0.328 175.223 174.900 -0.010 0.000 0.833 59 G CA 0.506 45.644 45.100 0.064 0.000 1.207 59 G HN 1.581 nan 8.290 nan 0.000 0.435 60 C N 1.522 120.817 119.300 -0.009 0.000 4.497 60 C HA -0.073 4.385 4.460 -0.003 0.000 0.292 60 C C 2.013 176.984 174.990 -0.031 0.000 1.366 60 C CA 1.453 60.441 59.018 -0.049 0.000 1.987 60 C CB -1.621 26.064 27.740 -0.092 0.000 1.241 60 C HN 1.803 nan 8.230 nan 0.000 0.788 61 G N -0.904 107.907 108.800 0.019 0.000 2.559 61 G HA2 0.229 4.187 3.960 -0.003 0.000 0.209 61 G HA3 0.229 4.187 3.960 -0.003 0.000 0.209 61 G C 0.434 175.347 174.900 0.022 0.000 1.151 61 G CA 0.740 45.862 45.100 0.037 0.000 0.824 61 G HN 0.549 nan 8.290 nan 0.000 0.543 62 E N 0.425 120.638 120.200 0.022 0.000 2.518 62 E HA 0.297 4.645 4.350 -0.003 0.000 0.240 62 E C 0.503 177.106 176.600 0.005 0.000 0.996 62 E CA -0.494 55.912 56.400 0.010 0.000 0.768 62 E CB 1.483 31.194 29.700 0.017 0.000 1.329 62 E HN 0.193 nan 8.360 nan 0.000 0.408 63 I N 3.530 124.089 120.570 -0.017 0.000 2.361 63 I HA -0.275 3.894 4.170 -0.003 0.000 0.251 63 I C 1.276 177.422 176.117 0.048 0.000 1.133 63 I CA 1.084 62.370 61.300 -0.023 0.000 1.413 63 I CB 0.357 38.281 38.000 -0.126 0.000 1.073 63 I HN 0.276 nan 8.210 nan 0.000 0.424 64 N N 0.745 119.486 118.700 0.068 0.000 2.207 64 N HA -0.147 4.591 4.740 -0.003 0.000 0.182 64 N C 1.390 176.922 175.510 0.037 0.000 1.020 64 N CA 1.244 54.343 53.050 0.080 0.000 0.858 64 N CB -0.487 38.048 38.487 0.079 0.000 0.991 64 N HN 0.352 nan 8.380 nan 0.000 0.427 65 D N 1.517 121.932 120.400 0.024 0.000 2.087 65 D HA -0.111 4.527 4.640 -0.003 0.000 0.192 65 D C 1.476 177.779 176.300 0.004 0.000 0.993 65 D CA 1.074 55.080 54.000 0.010 0.000 0.828 65 D CB -0.508 40.295 40.800 0.007 0.000 0.968 65 D HN 0.186 nan 8.370 nan 0.000 0.448 66 N N 0.602 119.306 118.700 0.007 0.000 2.223 66 N HA -0.101 4.637 4.740 -0.003 0.000 0.185 66 N C 1.838 177.344 175.510 -0.005 0.000 1.016 66 N CA 0.143 53.195 53.050 0.003 0.000 0.863 66 N CB -0.375 38.119 38.487 0.011 0.000 0.983 66 N HN 0.220 nan 8.380 nan 0.000 0.429 67 L N -0.083 121.139 121.223 -0.001 0.000 2.072 67 L HA -0.020 4.318 4.340 -0.003 0.000 0.205 67 L C 1.751 178.611 176.870 -0.017 0.000 1.079 67 L CA 1.172 56.004 54.840 -0.014 0.000 0.752 67 L CB -0.180 41.884 42.059 0.008 0.000 0.906 67 L HN 0.110 nan 8.230 nan 0.000 0.436 68 M N -0.163 119.431 119.600 -0.009 0.000 2.132 68 M HA -0.229 4.250 4.480 -0.003 0.000 0.263 68 M C 2.025 178.313 176.300 -0.019 0.000 1.065 68 M CA 1.466 56.758 55.300 -0.014 0.000 1.122 68 M CB -1.068 31.527 32.600 -0.008 0.000 1.365 68 M HN 0.309 nan 8.290 nan 0.000 0.411 69 E N 0.174 120.363 120.200 -0.018 0.000 2.038 69 E HA -0.254 4.094 4.350 -0.003 0.000 0.195 69 E C 2.011 178.596 176.600 -0.025 0.000 1.000 69 E CA 1.428 57.813 56.400 -0.024 0.000 0.803 69 E CB -0.150 29.537 29.700 -0.021 0.000 0.750 69 E HN 0.281 nan 8.360 nan 0.000 0.448 70 L N 0.866 122.079 121.223 -0.018 0.000 2.012 70 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 70 L C 2.169 179.026 176.870 -0.021 0.000 1.073 70 L CA 1.609 56.440 54.840 -0.015 0.000 0.748 70 L CB -0.424 41.627 42.059 -0.013 0.000 0.891 70 L HN 0.230 nan 8.230 nan 0.000 0.431 71 L N -1.057 120.152 121.223 -0.022 0.000 2.046 71 L HA -0.235 4.104 4.340 -0.003 0.000 0.208 71 L C 2.510 179.364 176.870 -0.028 0.000 1.077 71 L CA 1.517 56.344 54.840 -0.021 0.000 0.747 71 L CB -0.487 41.559 42.059 -0.021 0.000 0.896 71 L HN 0.277 nan 8.230 nan 0.000 0.432 72 I N -0.794 119.756 120.570 -0.033 0.000 2.252 72 I HA -0.308 3.861 4.170 -0.003 0.000 0.245 72 I C 2.605 178.686 176.117 -0.061 0.000 1.102 72 I CA 1.339 62.614 61.300 -0.042 0.000 1.385 72 I CB -0.160 37.816 38.000 -0.040 0.000 1.064 72 I HN 0.243 nan 8.210 nan 0.000 0.414 73 M N 0.001 119.559 119.600 -0.069 0.000 2.117 73 M HA -0.221 4.257 4.480 -0.003 0.000 0.262 73 M C 2.415 178.647 176.300 -0.113 0.000 1.065 73 M CA 1.983 57.218 55.300 -0.109 0.000 1.114 73 M CB -0.498 32.043 32.600 -0.099 0.000 1.361 73 M HN 0.204 nan 8.290 nan 0.000 0.408 74 I N 0.306 120.835 120.570 -0.069 0.000 2.127 74 I HA -0.364 3.804 4.170 -0.003 0.000 0.241 74 I C 2.466 178.550 176.117 -0.055 0.000 1.075 74 I CA 1.465 62.733 61.300 -0.054 0.000 1.334 74 I CB -0.768 37.218 38.000 -0.023 0.000 1.040 74 I HN 0.488 nan 8.210 nan 0.000 0.405 75 N N 1.206 119.878 118.700 -0.047 0.000 2.043 75 N HA -0.247 4.492 4.740 -0.003 0.000 0.193 75 N C 2.001 177.478 175.510 -0.054 0.000 1.037 75 N CA 1.880 54.906 53.050 -0.041 0.000 0.851 75 N CB -0.017 38.450 38.487 -0.033 0.000 1.027 75 N HN 0.352 nan 8.380 nan 0.000 0.422 76 A N 0.929 123.705 122.820 -0.074 0.000 1.873 76 A HA -0.210 4.108 4.320 -0.003 0.000 0.218 76 A C 2.844 180.367 177.584 -0.101 0.000 1.193 76 A CA 1.806 53.789 52.037 -0.089 0.000 0.629 76 A CB -1.209 17.721 19.000 -0.117 0.000 0.826 76 A HN 0.648 nan 8.150 nan 0.000 0.447 77 C N -1.313 117.910 119.300 -0.129 0.000 2.429 77 C HA -0.022 4.436 4.460 -0.003 0.000 0.277 77 C C 2.685 177.635 174.990 -0.066 0.000 1.262 77 C CA 1.442 60.388 59.018 -0.121 0.000 1.733 77 C CB -0.935 26.715 27.740 -0.150 0.000 2.010 77 C HN 0.675 nan 8.230 nan 0.000 0.483 78 K N 0.783 121.151 120.400 -0.053 0.000 2.148 78 K HA 0.043 4.362 4.320 -0.003 0.000 0.204 78 K C 1.497 178.082 176.600 -0.026 0.000 1.050 78 K CA 1.143 57.411 56.287 -0.032 0.000 0.942 78 K CB -0.354 32.132 32.500 -0.024 0.000 0.724 78 K HN 0.479 nan 8.250 nan 0.000 0.446 79 I N -0.354 120.196 120.570 -0.032 0.000 3.251 79 I HA -0.018 4.151 4.170 -0.003 0.000 0.277 79 I C 0.739 176.841 176.117 -0.024 0.000 1.268 79 I CA 0.368 61.653 61.300 -0.025 0.000 1.449 79 I CB 0.223 38.207 38.000 -0.027 0.000 1.083 79 I HN 0.105 nan 8.210 nan 0.000 0.464 80 A N -0.641 122.161 122.820 -0.030 0.000 2.610 80 A HA 0.307 4.625 4.320 -0.003 0.000 0.286 80 A C 1.111 178.688 177.584 -0.012 0.000 1.306 80 A CA 0.087 52.110 52.037 -0.023 0.000 0.942 80 A CB -0.137 18.843 19.000 -0.034 0.000 1.112 80 A HN 0.217 nan 8.150 nan 0.000 0.527 81 S N -1.664 114.031 115.700 -0.010 0.000 3.490 81 S HA -0.188 4.280 4.470 -0.003 0.000 0.301 81 S C 0.743 175.344 174.600 0.003 0.000 1.233 81 S CA 0.436 58.635 58.200 -0.002 0.000 0.914 81 S CB -2.237 60.965 63.200 0.003 0.000 1.047 81 S HN 1.929 nan 8.310 nan 0.000 0.602 82 A N 1.066 123.884 122.820 -0.003 0.000 2.561 82 A HA 0.457 4.776 4.320 -0.003 0.000 0.234 82 A C 1.466 179.052 177.584 0.003 0.000 1.055 82 A CA 0.848 52.887 52.037 0.003 0.000 0.756 82 A CB 0.163 19.157 19.000 -0.010 0.000 0.986 82 A HN 0.792 nan 8.150 nan 0.000 0.505 83 S N 1.949 117.656 115.700 0.012 0.000 2.355 83 S HA -0.022 4.446 4.470 -0.003 0.000 0.222 83 S C 1.049 175.648 174.600 -0.001 0.000 1.031 83 S CA 1.264 59.471 58.200 0.012 0.000 0.993 83 S CB -0.113 63.104 63.200 0.028 0.000 0.859 83 S HN 0.752 nan 8.310 nan 0.000 0.453 84 R N -0.215 120.274 120.500 -0.018 0.000 2.651 84 R HA 0.557 4.896 4.340 -0.003 0.000 0.278 84 R C -2.117 174.130 176.300 -0.090 0.000 1.010 84 R CA -0.542 55.530 56.100 -0.048 0.000 0.896 84 R CB 2.339 32.604 30.300 -0.058 0.000 1.211 84 R HN 0.162 nan 8.270 nan 0.000 0.456 85 V N 2.197 122.061 119.914 -0.083 0.000 2.444 85 V HA 0.435 4.553 4.120 -0.003 0.000 0.294 85 V C -0.382 175.645 176.094 -0.111 0.000 1.022 85 V CA -0.624 61.616 62.300 -0.100 0.000 0.850 85 V CB 1.905 33.696 31.823 -0.053 0.000 0.992 85 V HN 0.739 nan 8.190 nan 0.000 0.426 86 T N 4.091 118.527 114.554 -0.197 0.000 2.792 86 T HA 0.673 5.021 4.350 -0.003 0.000 0.280 86 T C 0.035 174.707 174.700 -0.047 0.000 0.990 86 T CA -0.282 61.731 62.100 -0.143 0.000 0.960 86 T CB 1.628 70.319 68.868 -0.296 0.000 0.939 86 T HN 0.897 nan 8.240 nan 0.000 0.439 87 A N 3.138 125.943 122.820 -0.024 0.000 2.276 87 A HA 0.615 4.933 4.320 -0.003 0.000 0.300 87 A C -0.030 177.570 177.584 0.025 0.000 1.235 87 A CA -0.556 51.489 52.037 0.014 0.000 0.867 87 A CB 0.221 19.233 19.000 0.020 0.000 1.137 87 A HN 0.701 nan 8.150 nan 0.000 0.527 88 V N 4.835 124.792 119.914 0.072 0.000 2.304 88 V HA 0.261 4.380 4.120 -0.003 0.000 0.269 88 V C -0.322 175.806 176.094 0.058 0.000 1.036 88 V CA 0.138 62.483 62.300 0.075 0.000 0.840 88 V CB -0.126 31.764 31.823 0.112 0.000 1.036 88 V HN 0.673 nan 8.190 nan 0.000 0.466 89 I N 5.606 126.211 120.570 0.057 0.000 2.503 89 I HA 0.326 4.495 4.170 -0.003 0.000 0.277 89 I C -1.783 174.379 176.117 0.075 0.000 1.078 89 I CA -1.879 59.454 61.300 0.056 0.000 1.184 89 I CB 1.331 39.362 38.000 0.051 0.000 1.353 89 I HN 0.313 nan 8.210 nan 0.000 0.490 90 P HA -0.205 nan 4.420 nan 0.000 0.216 90 P C 0.451 177.824 177.300 0.122 0.000 1.157 90 P CA 1.235 64.390 63.100 0.092 0.000 0.880 90 P CB 0.210 31.956 31.700 0.077 0.000 0.791 91 C N -0.463 118.837 119.300 0.001 0.000 2.271 91 C HA 0.476 4.934 4.460 -0.003 0.000 0.323 91 C C -0.223 174.712 174.990 -0.093 0.000 1.245 91 C CA -1.230 57.648 59.018 -0.233 0.000 1.548 91 C CB -1.966 25.563 27.740 -0.351 0.000 2.214 91 C HN 0.029 nan 8.230 nan 0.000 0.477 92 F N 9.458 129.311 119.950 -0.163 0.000 2.471 92 F HA 0.364 4.889 4.527 -0.003 0.000 0.365 92 F C -1.438 174.340 175.800 -0.037 0.000 1.095 92 F CA -1.621 56.353 58.000 -0.043 0.000 1.174 92 F CB 0.792 39.800 39.000 0.014 0.000 1.105 92 F HN 0.528 nan 8.300 nan 0.000 0.535 93 P HA -0.019 nan 4.420 nan 0.000 0.268 93 P C -0.751 176.595 177.300 0.076 0.000 1.205 93 P CA 0.328 63.339 63.100 -0.148 0.000 0.771 93 P CB 0.254 31.887 31.700 -0.112 0.000 0.858 94 Y N -0.461 119.815 120.300 -0.041 0.000 4.409 94 Y HA -0.305 4.244 4.550 -0.002 0.000 0.228 94 Y C 1.858 177.827 175.900 0.114 0.000 1.108 94 Y CA 0.657 58.769 58.100 0.021 0.000 1.955 94 Y CB -2.599 35.871 38.460 0.016 0.000 1.615 94 Y HN 0.507 nan 8.280 nan 0.000 0.665 95 A N -0.060 122.901 122.820 0.234 0.000 2.019 95 A HA -0.183 4.136 4.320 -0.003 0.000 0.219 95 A C 2.194 179.820 177.584 0.070 0.000 1.164 95 A CA 1.717 53.910 52.037 0.260 0.000 0.644 95 A CB -0.386 18.766 19.000 0.253 0.000 0.805 95 A HN 0.587 nan 8.150 nan 0.000 0.449 96 R N -0.579 119.843 120.500 -0.131 0.000 2.148 96 R HA -0.049 4.289 4.340 -0.003 0.000 0.227 96 R C 0.515 176.791 176.300 -0.039 0.000 1.103 96 R CA 0.923 56.831 56.100 -0.321 0.000 0.983 96 R CB -0.091 30.011 30.300 -0.330 0.000 0.874 96 R HN 0.592 nan 8.270 nan 0.000 0.451 97 Q N 1.117 120.965 119.800 0.080 0.000 3.027 97 Q HA -0.010 4.329 4.340 -0.003 0.000 0.260 97 Q C -0.519 175.596 176.000 0.193 0.000 1.379 97 Q CA -0.180 55.702 55.803 0.133 0.000 1.038 97 Q CB 0.599 29.436 28.738 0.164 0.000 1.578 97 Q HN 0.293 nan 8.270 nan 0.000 0.571 98 D N 0.428 120.957 120.400 0.216 0.000 2.433 98 D HA 0.025 4.664 4.640 -0.003 0.000 0.211 98 D C -0.099 176.358 176.300 0.263 0.000 1.114 98 D CA -0.020 54.188 54.000 0.346 0.000 0.837 98 D CB 0.405 41.418 40.800 0.354 0.000 0.984 98 D HN 0.330 nan 8.370 nan 0.000 0.505 99 K N -0.606 119.885 120.400 0.151 0.000 2.562 99 K HA 0.376 4.694 4.320 -0.003 0.000 0.267 99 K C -0.068 176.569 176.600 0.063 0.000 0.938 99 K CA -0.879 55.469 56.287 0.101 0.000 0.840 99 K CB 2.037 34.602 32.500 0.108 0.000 1.390 99 K HN -0.361 nan 8.250 nan 0.000 0.428 100 K N 0.463 120.886 120.400 0.039 0.000 2.097 100 K HA -0.154 4.164 4.320 -0.003 0.000 0.206 100 K C -0.428 176.192 176.600 0.034 0.000 1.049 100 K CA 1.627 57.930 56.287 0.026 0.000 0.933 100 K CB -0.371 32.136 32.500 0.013 0.000 0.717 100 K HN 0.928 nan 8.250 nan 0.000 0.442 101 D N 0.590 121.015 120.400 0.041 0.000 2.699 101 D HA -0.169 4.469 4.640 -0.003 0.000 0.239 101 D C -1.050 175.271 176.300 0.035 0.000 1.136 101 D CA 0.828 54.854 54.000 0.043 0.000 0.668 101 D CB -1.003 39.828 40.800 0.052 0.000 1.060 101 D HN 0.297 nan 8.370 nan 0.000 0.429 102 K N -1.599 118.818 120.400 0.028 0.000 3.167 102 K HA -0.196 4.123 4.320 -0.003 0.000 0.272 102 K C -0.730 175.882 176.600 0.020 0.000 1.137 102 K CA 1.028 57.329 56.287 0.023 0.000 0.800 102 K CB -1.787 30.728 32.500 0.026 0.000 1.253 102 K HN 0.600 nan 8.250 nan 0.000 0.497 103 S N -1.629 114.082 115.700 0.018 0.000 2.615 103 S HA 0.466 4.934 4.470 -0.003 0.000 0.269 103 S C -0.553 174.053 174.600 0.010 0.000 1.161 103 S CA -1.378 56.831 58.200 0.014 0.000 0.817 103 S CB 1.463 64.673 63.200 0.018 0.000 1.131 103 S HN 0.220 nan 8.310 nan 0.000 0.467 104 R N 0.952 121.455 120.500 0.007 0.000 4.556 104 R HA 0.520 4.858 4.340 -0.003 0.000 0.197 104 R C 0.284 176.585 176.300 0.001 0.000 1.791 104 R CA 0.126 56.227 56.100 0.001 0.000 1.526 104 R CB -0.547 29.753 30.300 -0.001 0.000 1.410 104 R HN 0.683 nan 8.270 nan 0.000 0.826 105 A N 2.136 124.958 122.820 0.003 0.000 2.311 105 A HA 0.667 4.985 4.320 -0.003 0.000 0.334 105 A C -2.130 175.451 177.584 -0.006 0.000 1.139 105 A CA -1.620 50.421 52.037 0.006 0.000 0.830 105 A CB 0.608 19.619 19.000 0.018 0.000 1.234 105 A HN 0.220 nan 8.150 nan 0.000 0.483 106 P HA 0.458 nan 4.420 nan 0.000 0.279 106 P C -0.952 176.333 177.300 -0.025 0.000 1.252 106 P CA -0.286 62.796 63.100 -0.030 0.000 0.811 106 P CB 0.799 32.475 31.700 -0.039 0.000 1.035 107 I N 1.487 122.020 120.570 -0.062 0.000 2.268 107 I HA 0.062 4.230 4.170 -0.003 0.000 0.290 107 I C 1.249 177.320 176.117 -0.078 0.000 1.125 107 I CA -0.000 61.258 61.300 -0.070 0.000 1.236 107 I CB 0.076 37.979 38.000 -0.161 0.000 1.469 107 I HN 0.230 nan 8.210 nan 0.000 0.512 108 S N 3.500 119.195 115.700 -0.007 0.000 2.428 108 S HA -0.101 4.368 4.470 -0.003 0.000 0.230 108 S C 2.202 176.818 174.600 0.027 0.000 1.014 108 S CA 1.144 59.317 58.200 -0.046 0.000 0.957 108 S CB 0.097 63.275 63.200 -0.036 0.000 0.784 108 S HN 0.796 nan 8.310 nan 0.000 0.499 109 A N 1.406 124.341 122.820 0.191 0.000 2.067 109 A HA -0.029 4.290 4.320 -0.003 0.000 0.219 109 A C 1.983 179.763 177.584 0.328 0.000 1.158 109 A CA 1.523 53.800 52.037 0.401 0.000 0.661 109 A CB -0.307 19.030 19.000 0.562 0.000 0.801 109 A HN 0.320 nan 8.150 nan 0.000 0.452 110 K N -0.024 120.335 120.400 -0.068 0.000 2.186 110 K HA 0.156 4.474 4.320 -0.003 0.000 0.202 110 K C 1.687 178.164 176.600 -0.205 0.000 1.052 110 K CA 0.705 56.779 56.287 -0.356 0.000 0.965 110 K CB -0.489 31.549 32.500 -0.770 0.000 0.746 110 K HN 0.379 nan 8.250 nan 0.000 0.457 111 L N 0.279 121.409 121.223 -0.155 0.000 1.994 111 L HA -0.179 4.159 4.340 -0.003 0.000 0.208 111 L C 1.875 178.678 176.870 -0.111 0.000 1.071 111 L CA 1.588 56.343 54.840 -0.142 0.000 0.745 111 L CB -0.392 41.568 42.059 -0.165 0.000 0.892 111 L HN 0.039 nan 8.230 nan 0.000 0.431 112 V N 0.408 120.279 119.914 -0.072 0.000 2.252 112 V HA -0.345 3.774 4.120 -0.003 0.000 0.249 112 V C 2.867 178.980 176.094 0.032 0.000 1.056 112 V CA 1.873 64.152 62.300 -0.034 0.000 1.022 112 V CB -1.152 30.658 31.823 -0.021 0.000 0.641 112 V HN 0.612 nan 8.190 nan 0.000 0.445 113 A N 0.352 123.188 122.820 0.026 0.000 1.892 113 A HA -0.287 4.031 4.320 -0.003 0.000 0.218 113 A C 2.058 179.506 177.584 -0.228 0.000 1.188 113 A CA 2.379 54.207 52.037 -0.349 0.000 0.631 113 A CB -0.784 17.613 19.000 -1.005 0.000 0.822 113 A HN 0.600 nan 8.150 nan 0.000 0.447 114 N N -0.617 117.980 118.700 -0.173 0.000 2.120 114 N HA -0.099 4.639 4.740 -0.003 0.000 0.188 114 N C 1.749 177.235 175.510 -0.041 0.000 1.024 114 N CA 1.672 54.663 53.050 -0.099 0.000 0.852 114 N CB -0.449 37.973 38.487 -0.107 0.000 1.003 114 N HN 0.577 nan 8.380 nan 0.000 0.424 115 M N 0.099 119.675 119.600 -0.041 0.000 2.086 115 M HA -0.095 4.384 4.480 -0.003 0.000 0.261 115 M C 1.949 178.257 176.300 0.014 0.000 1.067 115 M CA 1.234 56.519 55.300 -0.025 0.000 1.116 115 M CB -0.312 32.259 32.600 -0.049 0.000 1.348 115 M HN 0.056 nan 8.290 nan 0.000 0.407 116 L N -0.702 120.555 121.223 0.058 0.000 2.042 116 L HA -0.240 4.099 4.340 -0.003 0.000 0.210 116 L C 2.578 179.522 176.870 0.123 0.000 1.076 116 L CA 1.267 56.175 54.840 0.114 0.000 0.749 116 L CB -0.660 41.542 42.059 0.238 0.000 0.893 116 L HN 0.270 nan 8.230 nan 0.000 0.432 117 S N -0.810 114.976 115.700 0.143 0.000 2.348 117 S HA -0.198 4.270 4.470 -0.003 0.000 0.221 117 S C 1.892 176.531 174.600 0.065 0.000 1.033 117 S CA 1.397 59.674 58.200 0.128 0.000 1.010 117 S CB -0.526 62.748 63.200 0.123 0.000 0.891 117 S HN 0.246 nan 8.310 nan 0.000 0.442 118 V N 1.707 121.642 119.914 0.035 0.000 3.078 118 V HA -0.045 4.074 4.120 -0.003 0.000 0.265 118 V C 2.149 178.250 176.094 0.012 0.000 1.122 118 V CA 1.285 63.594 62.300 0.016 0.000 1.141 118 V CB -0.740 31.083 31.823 -0.001 0.000 0.735 118 V HN 0.510 nan 8.190 nan 0.000 0.498 119 A N -0.730 122.100 122.820 0.017 0.000 2.119 119 A HA 0.386 4.704 4.320 -0.003 0.000 0.216 119 A C 1.860 179.449 177.584 0.007 0.000 1.152 119 A CA 1.125 53.166 52.037 0.007 0.000 0.708 119 A CB -0.260 18.743 19.000 0.006 0.000 0.805 119 A HN 1.364 nan 8.150 nan 0.000 0.460 120 G N -2.401 106.411 108.800 0.021 0.000 2.148 120 G HA2 0.226 4.184 3.960 -0.003 0.000 0.157 120 G HA3 0.226 4.184 3.960 -0.003 0.000 0.157 120 G C 0.270 175.184 174.900 0.023 0.000 1.012 120 G CA 0.004 45.114 45.100 0.016 0.000 0.677 120 G HN 1.410 nan 8.290 nan 0.000 0.506 121 A N 0.208 123.055 122.820 0.045 0.000 2.520 121 A HA 0.541 4.859 4.320 -0.003 0.000 0.245 121 A C 1.034 178.654 177.584 0.060 0.000 1.072 121 A CA 0.936 53.004 52.037 0.051 0.000 0.761 121 A CB 0.315 19.369 19.000 0.090 0.000 1.004 121 A HN 0.198 nan 8.150 nan 0.000 0.499 122 D N -0.536 119.890 120.400 0.044 0.000 2.388 122 D HA 0.095 4.733 4.640 -0.003 0.000 0.208 122 D C 0.303 176.672 176.300 0.116 0.000 1.035 122 D CA 0.996 55.032 54.000 0.061 0.000 0.875 122 D CB 0.269 41.088 40.800 0.031 0.000 0.984 122 D HN 0.769 nan 8.370 nan 0.000 0.508 123 H N -0.542 118.503 119.070 -0.041 0.000 3.094 123 H HA 0.352 4.906 4.556 -0.003 0.000 0.346 123 H C -1.634 173.646 175.328 -0.080 0.000 1.238 123 H CA -0.455 55.556 56.048 -0.062 0.000 1.209 123 H CB 1.549 31.283 29.762 -0.047 0.000 1.911 123 H HN -0.218 nan 8.280 nan 0.000 0.540 124 I N 4.842 124.935 120.570 -0.796 0.000 2.608 124 I HA 0.344 4.512 4.170 -0.003 0.000 0.295 124 I C -0.483 175.242 176.117 -0.653 0.000 1.049 124 I CA -0.897 60.049 61.300 -0.589 0.000 1.063 124 I CB 2.382 40.085 38.000 -0.494 0.000 1.248 124 I HN 0.367 nan 8.210 nan 0.000 0.424 125 I N 4.168 124.554 120.570 -0.306 0.000 2.436 125 I HA 0.466 4.634 4.170 -0.003 0.000 0.289 125 I C -0.157 175.928 176.117 -0.054 0.000 1.010 125 I CA -0.163 61.054 61.300 -0.138 0.000 1.098 125 I CB 2.187 40.189 38.000 0.004 0.000 1.266 125 I HN 0.506 nan 8.210 nan 0.000 0.434 126 T N 6.148 120.672 114.554 -0.050 0.000 2.816 126 T HA 0.616 4.965 4.350 -0.003 0.000 0.299 126 T C -1.486 173.206 174.700 -0.013 0.000 1.230 126 T CA -0.645 61.459 62.100 0.006 0.000 1.007 126 T CB 1.836 70.729 68.868 0.041 0.000 1.289 126 T HN 0.561 nan 8.240 nan 0.000 0.508 127 M N 2.405 122.033 119.600 0.047 0.000 2.321 127 M HA 0.432 4.910 4.480 -0.003 0.000 0.315 127 M C -0.977 175.381 176.300 0.096 0.000 1.052 127 M CA -0.162 55.154 55.300 0.027 0.000 0.936 127 M CB 1.072 33.704 32.600 0.052 0.000 1.639 127 M HN 0.741 nan 8.290 nan 0.000 0.433 128 D N 4.025 124.410 120.400 -0.024 0.000 2.890 128 D HA -0.177 4.461 4.640 -0.003 0.000 0.226 128 D C -0.696 175.689 176.300 0.140 0.000 1.207 128 D CA 0.814 54.842 54.000 0.048 0.000 0.764 128 D CB -0.982 39.838 40.800 0.032 0.000 0.948 128 D HN 0.646 nan 8.370 nan 0.000 0.404 129 L N 1.723 122.955 121.223 0.016 0.000 2.601 129 L HA -0.098 4.240 4.340 -0.003 0.000 0.277 129 L C 2.422 179.315 176.870 0.038 0.000 1.219 129 L CA 0.068 54.904 54.840 -0.007 0.000 0.915 129 L CB 0.426 42.399 42.059 -0.144 0.000 1.160 129 L HN 0.416 nan 8.230 nan 0.000 0.494 130 H N 3.803 122.880 119.070 0.012 0.000 2.466 130 H HA -0.110 4.444 4.556 -0.003 0.000 0.297 130 H C 0.232 175.555 175.328 -0.008 0.000 1.113 130 H CA 1.195 57.258 56.048 0.026 0.000 1.273 130 H CB 0.459 30.244 29.762 0.038 0.000 1.371 130 H HN 0.684 nan 8.280 nan 0.000 0.528 131 A N -0.886 121.892 122.820 -0.069 0.000 2.488 131 A HA 0.393 4.712 4.320 -0.003 0.000 0.298 131 A C 0.954 178.445 177.584 -0.154 0.000 1.044 131 A CA -0.068 51.890 52.037 -0.132 0.000 0.693 131 A CB 1.272 20.226 19.000 -0.077 0.000 1.272 131 A HN 0.196 nan 8.150 nan 0.000 0.402 132 S N 0.436 116.056 115.700 -0.133 0.000 2.400 132 S HA -0.180 4.288 4.470 -0.003 0.000 0.232 132 S C 1.727 176.220 174.600 -0.178 0.000 1.025 132 S CA 2.253 60.374 58.200 -0.132 0.000 0.993 132 S CB -0.173 62.975 63.200 -0.087 0.000 0.808 132 S HN 0.776 nan 8.310 nan 0.000 0.478 133 Q N 0.671 120.354 119.800 -0.195 0.000 2.437 133 Q HA 0.135 4.473 4.340 -0.003 0.000 0.210 133 Q C 1.740 177.422 176.000 -0.529 0.000 0.972 133 Q CA 0.652 56.317 55.803 -0.230 0.000 0.903 133 Q CB -0.355 28.305 28.738 -0.129 0.000 0.967 133 Q HN 0.555 nan 8.270 nan 0.000 0.486 134 I N 0.427 120.575 120.570 -0.703 0.000 2.361 134 I HA -0.317 3.852 4.170 -0.003 0.000 0.251 134 I C 2.093 177.906 176.117 -0.507 0.000 1.133 134 I CA 1.052 61.688 61.300 -1.106 0.000 1.413 134 I CB -0.296 37.273 38.000 -0.718 0.000 1.073 134 I HN 0.333 nan 8.210 nan 0.000 0.424 135 Q N 0.484 120.124 119.800 -0.268 0.000 2.197 135 Q HA -0.205 4.133 4.340 -0.003 0.000 0.207 135 Q C 2.295 178.345 176.000 0.084 0.000 0.984 135 Q CA 1.727 57.491 55.803 -0.064 0.000 0.869 135 Q CB -0.451 28.230 28.738 -0.095 0.000 0.906 135 Q HN 0.667 nan 8.270 nan 0.000 0.426 136 G N -0.352 108.442 108.800 -0.011 0.000 2.534 136 G HA2 -0.162 3.797 3.960 -0.003 0.000 0.217 136 G HA3 -0.162 3.797 3.960 -0.003 0.000 0.217 136 G C 0.831 175.901 174.900 0.283 0.000 1.128 136 G CA 0.015 45.184 45.100 0.114 0.000 0.784 136 G HN 0.217 nan 8.290 nan 0.000 0.542 137 F N 0.159 120.123 119.950 0.023 0.000 2.771 137 F HA 0.357 4.883 4.527 -0.001 0.000 0.299 137 F C 0.470 176.099 175.800 -0.285 0.000 1.177 137 F CA -1.023 56.888 58.000 -0.148 0.000 1.450 137 F CB -0.788 38.056 39.000 -0.261 0.000 1.114 137 F HN -0.062 nan 8.300 nan 0.000 0.587 138 F N -0.491 119.553 119.950 0.157 0.000 2.541 138 F HA 0.334 4.860 4.527 -0.002 0.000 0.331 138 F C 1.321 177.163 175.800 0.072 0.000 1.057 138 F CA -0.863 57.196 58.000 0.097 0.000 0.975 138 F CB 0.866 39.903 39.000 0.062 0.000 1.246 138 F HN -0.335 nan 8.300 nan 0.000 0.484 139 D N 0.614 121.173 120.400 0.265 0.000 2.449 139 D HA 0.145 4.783 4.640 -0.003 0.000 0.210 139 D C 0.405 176.801 176.300 0.160 0.000 1.094 139 D CA 0.449 54.550 54.000 0.168 0.000 0.846 139 D CB 0.519 41.384 40.800 0.108 0.000 1.003 139 D HN 0.351 nan 8.370 nan 0.000 0.504 140 I N -0.382 120.312 120.570 0.208 0.000 2.662 140 I HA 0.365 4.533 4.170 -0.003 0.000 0.291 140 I C -2.384 173.786 176.117 0.089 0.000 1.046 140 I CA -2.018 59.366 61.300 0.140 0.000 1.361 140 I CB 0.151 38.234 38.000 0.138 0.000 1.429 140 I HN -0.376 nan 8.210 nan 0.000 0.558 141 P HA 0.122 nan 4.420 nan 0.000 0.265 141 P C -0.822 176.491 177.300 0.021 0.000 1.193 141 P CA -0.019 63.152 63.100 0.119 0.000 0.765 141 P CB 0.733 32.565 31.700 0.219 0.000 0.823 142 V N 3.786 123.664 119.914 -0.060 0.000 2.588 142 V HA 0.295 4.413 4.120 -0.003 0.000 0.304 142 V C -0.413 175.636 176.094 -0.076 0.000 1.042 142 V CA -0.473 61.691 62.300 -0.226 0.000 0.877 142 V CB 2.151 33.765 31.823 -0.348 0.000 0.996 142 V HN 0.440 nan 8.190 nan 0.000 0.425 143 D N 3.866 124.209 120.400 -0.096 0.000 2.381 143 D HA 0.235 4.873 4.640 -0.003 0.000 0.235 143 D C -0.419 175.851 176.300 -0.050 0.000 1.068 143 D CA -0.015 54.004 54.000 0.031 0.000 0.832 143 D CB 1.708 42.588 40.800 0.133 0.000 1.101 143 D HN 0.595 nan 8.370 nan 0.000 0.515 144 N N 4.363 123.019 118.700 -0.072 0.000 2.558 144 N HA 0.217 4.955 4.740 -0.003 0.000 0.242 144 N C -0.665 174.605 175.510 -0.400 0.000 0.979 144 N CA -0.431 52.480 53.050 -0.231 0.000 0.931 144 N CB 0.935 39.250 38.487 -0.287 0.000 1.122 144 N HN 0.238 nan 8.380 nan 0.000 0.508 145 L N 2.876 123.944 121.223 -0.259 0.000 2.421 145 L HA 0.367 4.705 4.340 -0.003 0.000 0.263 145 L C -0.620 175.971 176.870 -0.465 0.000 1.122 145 L CA -0.685 54.029 54.840 -0.209 0.000 0.804 145 L CB 0.532 42.587 42.059 -0.007 0.000 1.150 145 L HN 0.464 nan 8.230 nan 0.000 0.457 146 Y N -0.623 119.728 120.300 0.086 0.000 2.377 146 Y HA 0.418 4.966 4.550 -0.003 0.000 0.339 146 Y C 0.691 176.593 175.900 0.005 0.000 1.011 146 Y CA -0.789 57.312 58.100 0.003 0.000 1.093 146 Y CB 1.842 40.285 38.460 -0.029 0.000 1.201 146 Y HN 0.620 nan 8.280 nan 0.000 0.455 147 A N 1.639 124.525 122.820 0.110 0.000 2.169 147 A HA -0.065 4.253 4.320 -0.003 0.000 0.212 147 A C 1.947 179.555 177.584 0.039 0.000 1.153 147 A CA 0.862 52.919 52.037 0.033 0.000 0.756 147 A CB -0.436 18.533 19.000 -0.052 0.000 0.813 147 A HN 0.989 nan 8.150 nan 0.000 0.471 148 E N 0.713 120.953 120.200 0.067 0.000 2.068 148 E HA -0.238 4.110 4.350 -0.003 0.000 0.207 148 E C -0.787 175.817 176.600 0.007 0.000 1.032 148 E CA 2.216 58.623 56.400 0.011 0.000 0.839 148 E CB -0.862 28.811 29.700 -0.044 0.000 0.758 148 E HN 0.420 nan 8.360 nan 0.000 0.457 149 P HA -0.186 nan 4.420 nan 0.000 0.214 149 P C 1.157 178.467 177.300 0.016 0.000 1.163 149 P CA 2.356 65.468 63.100 0.020 0.000 0.889 149 P CB -0.225 31.505 31.700 0.049 0.000 0.790 150 A N -0.977 121.862 122.820 0.031 0.000 2.076 150 A HA -0.153 4.165 4.320 -0.003 0.000 0.220 150 A C 2.278 179.895 177.584 0.055 0.000 1.160 150 A CA 1.719 53.780 52.037 0.039 0.000 0.653 150 A CB -1.613 17.406 19.000 0.032 0.000 0.801 150 A HN 0.079 nan 8.150 nan 0.000 0.455 151 V N -0.735 119.194 119.914 0.025 0.000 2.379 151 V HA -0.116 4.002 4.120 -0.003 0.000 0.243 151 V C 2.393 178.513 176.094 0.043 0.000 1.035 151 V CA 1.270 63.585 62.300 0.025 0.000 1.035 151 V CB -0.579 31.228 31.823 -0.026 0.000 0.673 151 V HN 0.443 nan 8.190 nan 0.000 0.457 152 L N 0.182 121.396 121.223 -0.015 0.000 1.989 152 L HA -0.176 4.163 4.340 -0.003 0.000 0.211 152 L C 2.441 179.239 176.870 -0.121 0.000 1.071 152 L CA 1.818 56.609 54.840 -0.080 0.000 0.749 152 L CB -1.233 40.771 42.059 -0.092 0.000 0.890 152 L HN 0.240 nan 8.230 nan 0.000 0.431 153 K N -1.493 118.866 120.400 -0.068 0.000 2.059 153 K HA -0.283 4.035 4.320 -0.003 0.000 0.212 153 K C 2.233 178.795 176.600 -0.063 0.000 1.050 153 K CA 2.203 58.445 56.287 -0.075 0.000 0.927 153 K CB -0.600 31.891 32.500 -0.015 0.000 0.714 153 K HN 0.441 nan 8.250 nan 0.000 0.447 154 W N 1.263 122.480 121.300 -0.138 0.000 2.379 154 W HA -0.130 4.529 4.660 -0.003 0.000 0.307 154 W C 1.909 178.330 176.519 -0.163 0.000 1.200 154 W CA 1.369 58.644 57.345 -0.116 0.000 1.297 154 W CB -0.306 29.109 29.460 -0.074 0.000 1.140 154 W HN -0.019 nan 8.180 nan 0.000 0.507 155 I N 0.668 121.339 120.570 0.168 0.000 2.091 155 I HA -0.413 3.755 4.170 -0.003 0.000 0.239 155 I C 2.600 178.470 176.117 -0.412 0.000 1.061 155 I CA 1.910 63.188 61.300 -0.035 0.000 1.317 155 I CB -0.809 37.166 38.000 -0.041 0.000 1.031 155 I HN -0.047 nan 8.210 nan 0.000 0.401 156 R N 0.457 120.541 120.500 -0.694 0.000 2.117 156 R HA -0.211 4.127 4.340 -0.003 0.000 0.243 156 R C 1.951 177.934 176.300 -0.528 0.000 1.143 156 R CA 1.648 57.048 56.100 -1.166 0.000 0.968 156 R CB -0.318 29.384 30.300 -0.997 0.000 0.863 156 R HN 0.541 nan 8.270 nan 0.000 0.444 157 E N -0.905 119.049 120.200 -0.411 0.000 2.415 157 E HA 0.054 4.402 4.350 -0.003 0.000 0.197 157 E C 1.072 177.443 176.600 -0.381 0.000 1.007 157 E CA 0.205 56.419 56.400 -0.311 0.000 0.890 157 E CB 0.378 29.907 29.700 -0.284 0.000 0.891 157 E HN 0.362 nan 8.360 nan 0.000 0.496 158 N N -0.029 118.312 118.700 -0.598 0.000 2.257 158 N HA 0.157 4.895 4.740 -0.003 0.000 0.200 158 N C -0.029 175.249 175.510 -0.388 0.000 1.163 158 N CA 0.195 52.832 53.050 -0.687 0.000 0.891 158 N CB 1.532 39.073 38.487 -1.577 0.000 1.067 158 N HN 0.033 nan 8.380 nan 0.000 0.497 159 I N 1.393 121.795 120.570 -0.279 0.000 2.371 159 I HA 0.179 4.347 4.170 -0.003 0.000 0.282 159 I C 1.528 177.721 176.117 0.127 0.000 1.031 159 I CA -0.174 61.061 61.300 -0.108 0.000 1.180 159 I CB 1.538 39.392 38.000 -0.243 0.000 1.336 159 I HN 0.068 nan 8.210 nan 0.000 0.467 160 S N 5.093 120.848 115.700 0.092 0.000 2.370 160 S HA -0.158 4.310 4.470 -0.003 0.000 0.226 160 S C 1.632 176.252 174.600 0.033 0.000 1.033 160 S CA 1.500 59.752 58.200 0.086 0.000 1.011 160 S CB -0.081 63.148 63.200 0.049 0.000 0.852 160 S HN 0.647 nan 8.310 nan 0.000 0.457 161 E N 0.717 120.942 120.200 0.041 0.000 2.502 161 E HA -0.044 4.304 4.350 -0.003 0.000 0.194 161 E C 1.559 178.133 176.600 -0.044 0.000 1.062 161 E CA 0.079 56.469 56.400 -0.017 0.000 0.867 161 E CB -0.225 29.498 29.700 0.038 0.000 0.888 161 E HN 1.010 nan 8.360 nan 0.000 0.510 162 W N 1.373 122.647 121.300 -0.044 0.000 2.313 162 W HA -0.200 4.458 4.660 -0.003 0.000 0.293 162 W C 1.117 177.625 176.519 -0.019 0.000 1.216 162 W CA 0.491 57.809 57.345 -0.045 0.000 1.223 162 W CB -0.808 28.611 29.460 -0.068 0.000 1.138 162 W HN -0.020 nan 8.180 nan 0.000 0.535 163 R N 0.780 120.793 120.500 -0.810 0.000 2.285 163 R HA -0.065 4.273 4.340 -0.003 0.000 0.213 163 R C 0.674 176.808 176.300 -0.277 0.000 1.068 163 R CA 1.075 56.701 56.100 -0.789 0.000 1.004 163 R CB -0.238 29.486 30.300 -0.960 0.000 0.873 163 R HN 0.193 nan 8.270 nan 0.000 0.467 164 N N -0.225 118.379 118.700 -0.160 0.000 2.377 164 N HA 0.037 4.775 4.740 -0.003 0.000 0.259 164 N C -0.024 175.487 175.510 0.003 0.000 1.332 164 N CA -0.132 52.879 53.050 -0.065 0.000 0.877 164 N CB 0.621 39.063 38.487 -0.075 0.000 1.299 164 N HN 0.178 nan 8.380 nan 0.000 0.501 165 C N 0.401 119.730 119.300 0.049 0.000 2.470 165 C HA 0.713 5.171 4.460 -0.003 0.000 0.350 165 C C 0.674 175.719 174.990 0.091 0.000 1.341 165 C CA -0.205 58.866 59.018 0.089 0.000 2.440 165 C CB 0.318 28.136 27.740 0.130 0.000 2.295 165 C HN 0.254 nan 8.230 nan 0.000 0.645 166 T N 2.916 117.529 114.554 0.098 0.000 2.812 166 T HA 0.500 4.849 4.350 -0.003 0.000 0.282 166 T C -0.269 174.505 174.700 0.124 0.000 0.990 166 T CA -0.243 61.915 62.100 0.096 0.000 0.960 166 T CB 0.923 69.829 68.868 0.064 0.000 0.948 166 T HN 0.568 nan 8.240 nan 0.000 0.438 167 I N 3.644 124.301 120.570 0.144 0.000 2.352 167 I HA 0.306 4.474 4.170 -0.003 0.000 0.290 167 I C -0.047 176.168 176.117 0.163 0.000 1.036 167 I CA -0.600 60.788 61.300 0.147 0.000 1.336 167 I CB 0.570 38.653 38.000 0.138 0.000 1.407 167 I HN 0.353 nan 8.210 nan 0.000 0.497 168 V N 5.233 125.233 119.914 0.144 0.000 2.448 168 V HA 0.290 4.408 4.120 -0.003 0.000 0.295 168 V C 0.382 176.555 176.094 0.131 0.000 1.025 168 V CA -0.647 61.738 62.300 0.142 0.000 0.859 168 V CB 1.822 33.723 31.823 0.130 0.000 0.988 168 V HN 0.822 nan 8.190 nan 0.000 0.431 169 S N 6.309 122.090 115.700 0.136 0.000 2.452 169 S HA 0.387 4.855 4.470 -0.003 0.000 0.284 169 S C -1.102 173.569 174.600 0.118 0.000 1.171 169 S CA -1.393 56.875 58.200 0.113 0.000 1.064 169 S CB 1.325 64.588 63.200 0.105 0.000 0.967 169 S HN 0.668 nan 8.310 nan 0.000 0.484 170 P HA 0.034 nan 4.420 nan 0.000 0.225 170 P C -0.268 177.105 177.300 0.122 0.000 1.156 170 P CA 0.835 64.007 63.100 0.120 0.000 0.787 170 P CB -0.157 31.613 31.700 0.117 0.000 0.802 171 D N -2.237 118.235 120.400 0.120 0.000 2.614 171 D HA 0.475 5.113 4.640 -0.003 0.000 0.264 171 D C 0.718 177.094 176.300 0.127 0.000 1.092 171 D CA -1.039 53.043 54.000 0.137 0.000 1.071 171 D CB 0.127 41.006 40.800 0.131 0.000 1.443 171 D HN -0.174 nan 8.370 nan 0.000 0.528 172 A N -0.406 122.496 122.820 0.135 0.000 2.119 172 A HA 0.259 4.578 4.320 -0.003 0.000 0.216 172 A C 1.925 179.537 177.584 0.046 0.000 1.152 172 A CA 1.237 53.319 52.037 0.074 0.000 0.708 172 A CB -1.210 17.794 19.000 0.006 0.000 0.805 172 A HN 0.615 nan 8.150 nan 0.000 0.460 173 G N 0.063 108.899 108.800 0.060 0.000 2.418 173 G HA2 0.045 4.003 3.960 -0.003 0.000 0.217 173 G HA3 0.045 4.003 3.960 -0.003 0.000 0.217 173 G C 1.301 176.198 174.900 -0.005 0.000 1.158 173 G CA 0.945 46.064 45.100 0.032 0.000 0.771 173 G HN 0.706 nan 8.290 nan 0.000 0.545 174 G N 0.442 109.249 108.800 0.011 0.000 3.279 174 G HA2 0.357 4.315 3.960 -0.003 0.000 0.230 174 G HA3 0.357 4.315 3.960 -0.003 0.000 0.230 174 G C 1.513 176.403 174.900 -0.016 0.000 1.230 174 G CA 1.019 46.111 45.100 -0.012 0.000 0.891 174 G HN 0.550 nan 8.290 nan 0.000 0.518 175 A N 1.096 123.905 122.820 -0.018 0.000 1.851 175 A HA 0.018 4.336 4.320 -0.003 0.000 0.216 175 A C 2.644 180.155 177.584 -0.122 0.000 1.195 175 A CA 2.771 54.782 52.037 -0.043 0.000 0.622 175 A CB -0.794 18.186 19.000 -0.033 0.000 0.831 175 A HN 0.578 nan 8.150 nan 0.000 0.444 176 K N -0.128 120.202 120.400 -0.117 0.000 2.074 176 K HA -0.180 4.138 4.320 -0.003 0.000 0.209 176 K C 2.236 178.753 176.600 -0.137 0.000 1.048 176 K CA 1.980 58.183 56.287 -0.140 0.000 0.926 176 K CB -0.740 31.690 32.500 -0.116 0.000 0.713 176 K HN 0.618 nan 8.250 nan 0.000 0.444 177 R N 0.191 120.627 120.500 -0.105 0.000 2.080 177 R HA -0.143 4.196 4.340 -0.003 0.000 0.236 177 R C 2.558 178.811 176.300 -0.078 0.000 1.137 177 R CA 2.143 58.190 56.100 -0.088 0.000 0.943 177 R CB -0.653 29.609 30.300 -0.063 0.000 0.846 177 R HN 0.475 nan 8.270 nan 0.000 0.431 178 V N -1.201 118.679 119.914 -0.057 0.000 2.548 178 V HA -0.140 3.978 4.120 -0.003 0.000 0.249 178 V C 2.181 178.238 176.094 -0.061 0.000 1.055 178 V CA 2.013 64.304 62.300 -0.016 0.000 1.065 178 V CB -1.141 30.720 31.823 0.063 0.000 0.681 178 V HN 0.512 nan 8.190 nan 0.000 0.462 179 T N -1.819 112.609 114.554 -0.209 0.000 2.821 179 T HA -0.204 4.145 4.350 -0.003 0.000 0.267 179 T C 2.092 176.683 174.700 -0.180 0.000 1.046 179 T CA 1.885 63.778 62.100 -0.344 0.000 1.139 179 T CB -0.713 67.815 68.868 -0.567 0.000 0.871 179 T HN 0.574 nan 8.240 nan 0.000 0.454 180 S N 0.838 116.447 115.700 -0.151 0.000 2.368 180 S HA 0.027 4.495 4.470 -0.003 0.000 0.224 180 S C 2.025 176.573 174.600 -0.086 0.000 1.029 180 S CA 0.749 58.874 58.200 -0.124 0.000 0.988 180 S CB -0.606 62.505 63.200 -0.148 0.000 0.838 180 S HN 0.570 nan 8.310 nan 0.000 0.462 181 I N 1.441 121.972 120.570 -0.065 0.000 2.233 181 I HA -0.090 4.078 4.170 -0.003 0.000 0.243 181 I C 2.834 178.958 176.117 0.011 0.000 1.093 181 I CA 1.010 62.292 61.300 -0.030 0.000 1.380 181 I CB -0.547 37.443 38.000 -0.017 0.000 1.067 181 I HN 0.383 nan 8.210 nan 0.000 0.413 182 A N 0.467 123.307 122.820 0.034 0.000 1.940 182 A HA -0.250 4.068 4.320 -0.003 0.000 0.219 182 A C 1.912 179.544 177.584 0.081 0.000 1.176 182 A CA 2.149 54.242 52.037 0.093 0.000 0.631 182 A CB -0.531 18.570 19.000 0.167 0.000 0.814 182 A HN 0.353 nan 8.150 nan 0.000 0.446 183 D N -1.017 119.402 120.400 0.031 0.000 2.103 183 D HA -0.074 4.564 4.640 -0.003 0.000 0.199 183 D C 2.117 178.434 176.300 0.028 0.000 0.978 183 D CA 1.146 55.162 54.000 0.026 0.000 0.829 183 D CB -0.323 40.469 40.800 -0.014 0.000 0.981 183 D HN 0.272 nan 8.370 nan 0.000 0.464 184 R N 0.240 120.743 120.500 0.005 0.000 2.139 184 R HA -0.076 4.262 4.340 -0.003 0.000 0.243 184 R C 1.742 178.063 176.300 0.034 0.000 1.145 184 R CA 0.703 56.804 56.100 0.001 0.000 0.976 184 R CB -0.513 29.769 30.300 -0.030 0.000 0.866 184 R HN 0.100 nan 8.270 nan 0.000 0.449 185 L N 0.970 122.232 121.223 0.065 0.000 2.592 185 L HA 0.168 4.506 4.340 -0.003 0.000 0.227 185 L C -0.022 176.975 176.870 0.212 0.000 1.127 185 L CA 0.433 55.362 54.840 0.147 0.000 0.884 185 L CB -0.459 41.690 42.059 0.149 0.000 1.065 185 L HN 0.346 nan 8.230 nan 0.000 0.457 186 N N 0.608 119.386 118.700 0.131 0.000 2.686 186 N HA -0.183 4.555 4.740 -0.003 0.000 0.261 186 N C -0.464 175.114 175.510 0.114 0.000 1.001 186 N CA 0.938 54.053 53.050 0.108 0.000 0.764 186 N CB -0.603 37.938 38.487 0.090 0.000 0.898 186 N HN 0.255 nan 8.380 nan 0.000 0.544 187 V N -2.543 117.447 119.914 0.127 0.000 3.119 187 V HA 0.645 4.763 4.120 -0.003 0.000 0.311 187 V C 0.117 176.290 176.094 0.132 0.000 1.259 187 V CA -1.040 61.331 62.300 0.118 0.000 1.067 187 V CB 1.651 33.560 31.823 0.144 0.000 1.123 187 V HN -0.032 nan 8.190 nan 0.000 0.463 188 D N 0.941 121.406 120.400 0.108 0.000 2.313 188 D HA 0.555 5.194 4.640 -0.003 0.000 0.247 188 D C -0.472 175.929 176.300 0.169 0.000 1.094 188 D CA 0.241 54.297 54.000 0.094 0.000 0.925 188 D CB 1.508 42.309 40.800 0.001 0.000 1.188 188 D HN 0.652 nan 8.370 nan 0.000 0.430 189 F N -0.729 119.241 119.950 0.033 0.000 2.594 189 F HA 0.854 5.379 4.527 -0.003 0.000 0.335 189 F C -0.849 174.973 175.800 0.035 0.000 1.058 189 F CA -1.094 56.926 58.000 0.035 0.000 0.981 189 F CB 1.351 40.367 39.000 0.025 0.000 1.289 189 F HN 0.334 nan 8.300 nan 0.000 0.490 190 A N 2.004 124.880 122.820 0.093 0.000 2.604 190 A HA 0.687 5.005 4.320 -0.003 0.000 0.295 190 A C -2.289 175.388 177.584 0.157 0.000 1.067 190 A CA -0.733 51.299 52.037 -0.008 0.000 0.683 190 A CB 1.586 20.570 19.000 -0.027 0.000 1.281 190 A HN 0.735 nan 8.150 nan 0.000 0.407 191 L N 1.464 122.763 121.223 0.127 0.000 2.342 191 L HA 0.660 4.998 4.340 -0.003 0.000 0.271 191 L C -0.412 176.529 176.870 0.119 0.000 1.008 191 L CA -0.332 54.595 54.840 0.146 0.000 0.818 191 L CB 1.525 43.678 42.059 0.156 0.000 1.296 191 L HN 0.733 nan 8.230 nan 0.000 0.427 192 I N 1.663 122.312 120.570 0.133 0.000 2.603 192 I HA 0.398 4.566 4.170 -0.003 0.000 0.300 192 I C -0.661 175.574 176.117 0.197 0.000 1.017 192 I CA -0.595 60.788 61.300 0.138 0.000 1.098 192 I CB 2.264 40.334 38.000 0.117 0.000 1.279 192 I HN 0.525 nan 8.210 nan 0.000 0.437 193 H N 4.634 123.740 119.070 0.060 0.000 3.017 193 H HA 0.371 4.925 4.556 -0.003 0.000 0.340 193 H C -0.902 174.456 175.328 0.049 0.000 1.014 193 H CA -0.773 55.308 56.048 0.055 0.000 1.341 193 H CB 1.543 31.334 29.762 0.049 0.000 1.739 193 H HN 0.670 nan 8.280 nan 0.000 0.506 194 K N 4.488 124.682 120.400 -0.343 0.000 2.338 194 K HA 0.134 4.452 4.320 -0.003 0.000 0.290 194 K C 0.024 176.210 176.600 -0.690 0.000 1.069 194 K CA -0.372 55.706 56.287 -0.348 0.000 0.941 194 K CB 0.011 32.425 32.500 -0.143 0.000 1.023 194 K HN 0.677 nan 8.250 nan 0.000 0.477 195 E N 1.778 121.709 120.200 -0.447 0.000 2.257 195 E HA 0.207 4.555 4.350 -0.003 0.000 0.278 195 E C 0.526 177.047 176.600 -0.132 0.000 1.049 195 E CA -0.419 55.809 56.400 -0.287 0.000 0.876 195 E CB 0.575 30.229 29.700 -0.076 0.000 1.035 195 E HN 0.668 nan 8.360 nan 0.000 0.419 196 R N 2.319 122.783 120.500 -0.059 0.000 2.457 196 R HA 0.203 4.541 4.340 -0.003 0.000 0.335 196 R C 0.383 176.683 176.300 0.000 0.000 1.003 196 R CA 0.463 56.557 56.100 -0.010 0.000 1.003 196 R CB -1.032 29.287 30.300 0.032 0.000 0.950 196 R HN 0.581 nan 8.270 nan 0.000 0.428 206 V N 1.893 121.827 119.914 0.032 0.000 2.850 206 V HA 0.923 5.041 4.120 -0.003 0.000 0.315 206 V C -1.417 174.721 176.094 0.074 0.000 1.064 206 V CA -0.824 61.510 62.300 0.057 0.000 0.979 206 V CB 1.935 33.805 31.823 0.079 0.000 1.039 206 V HN 0.798 nan 8.190 nan 0.000 0.452 207 L N 4.707 125.964 121.223 0.056 0.000 2.356 207 L HA 0.822 5.160 4.340 -0.003 0.000 0.277 207 L C -0.382 176.509 176.870 0.035 0.000 0.996 207 L CA -0.434 54.437 54.840 0.052 0.000 0.822 207 L CB 1.828 43.911 42.059 0.039 0.000 1.256 207 L HN 0.953 nan 8.230 nan 0.000 0.413 208 V N 2.716 122.649 119.914 0.032 0.000 2.513 208 V HA 1.075 5.193 4.120 -0.003 0.000 0.299 208 V C 0.215 176.277 176.094 -0.053 0.000 1.035 208 V CA 0.167 62.466 62.300 -0.001 0.000 0.889 208 V CB 0.636 32.468 31.823 0.014 0.000 0.988 208 V HN 1.513 nan 8.190 nan 0.000 0.440 209 G N 2.079 110.823 108.800 -0.093 0.000 2.650 209 G HA2 0.408 4.366 3.960 -0.003 0.000 0.686 209 G HA3 0.408 4.366 3.960 -0.003 0.000 0.686 209 G C -0.703 174.141 174.900 -0.093 0.000 1.205 209 G CA -0.107 44.898 45.100 -0.159 0.000 0.781 209 G HN 1.784 nan 8.290 nan 0.000 0.648 210 D N -0.940 119.403 120.400 -0.096 0.000 2.210 210 D HA 0.740 5.378 4.640 -0.003 0.000 0.249 210 D C 1.106 177.386 176.300 -0.033 0.000 1.078 210 D CA 0.387 54.356 54.000 -0.052 0.000 0.875 210 D CB 1.850 42.621 40.800 -0.047 0.000 1.175 210 D HN 1.291 nan 8.370 nan 0.000 0.440 211 V N 0.798 120.707 119.914 -0.009 0.000 3.426 211 V HA 0.149 4.268 4.120 -0.003 0.000 0.279 211 V C 1.108 177.213 176.094 0.018 0.000 1.544 211 V CA -0.270 62.038 62.300 0.013 0.000 1.017 211 V CB 0.088 31.928 31.823 0.028 0.000 0.821 211 V HN 0.688 nan 8.190 nan 0.000 0.432 212 K N 1.806 122.211 120.400 0.008 0.000 2.511 212 K HA -0.064 4.254 4.320 -0.003 0.000 0.280 212 K C 0.037 176.643 176.600 0.011 0.000 1.008 212 K CA 0.732 57.024 56.287 0.009 0.000 1.050 212 K CB 0.046 32.547 32.500 0.002 0.000 0.889 212 K HN 0.318 nan 8.250 nan 0.000 0.484 213 D N 1.850 122.259 120.400 0.015 0.000 2.708 213 D HA -0.201 4.437 4.640 -0.003 0.000 0.236 213 D C -0.731 175.582 176.300 0.020 0.000 1.146 213 D CA 1.167 55.176 54.000 0.015 0.000 0.662 213 D CB -0.607 40.197 40.800 0.007 0.000 1.059 213 D HN 0.563 nan 8.370 nan 0.000 0.428 214 R N -1.279 119.241 120.500 0.034 0.000 2.734 214 R HA 0.588 4.927 4.340 -0.003 0.000 0.271 214 R C -0.873 175.474 176.300 0.077 0.000 1.021 214 R CA -0.870 55.257 56.100 0.045 0.000 0.893 214 R CB 1.958 32.278 30.300 0.034 0.000 1.244 214 R HN -0.019 nan 8.270 nan 0.000 0.464 215 V N 1.199 121.176 119.914 0.104 0.000 2.530 215 V HA 0.703 4.821 4.120 -0.003 0.000 0.282 215 V C -0.514 175.681 176.094 0.169 0.000 1.048 215 V CA -0.104 62.298 62.300 0.169 0.000 0.997 215 V CB 0.973 32.937 31.823 0.235 0.000 0.987 215 V HN 0.811 nan 8.190 nan 0.000 0.477 216 A N 7.735 130.672 122.820 0.194 0.000 2.276 216 A HA 0.755 5.073 4.320 -0.003 0.000 0.316 216 A C -0.389 177.346 177.584 0.252 0.000 1.229 216 A CA -0.673 51.474 52.037 0.183 0.000 0.851 216 A CB 0.411 19.498 19.000 0.146 0.000 1.165 216 A HN 0.883 nan 8.150 nan 0.000 0.513 217 I N 3.372 124.068 120.570 0.211 0.000 2.307 217 I HA 0.154 4.322 4.170 -0.003 0.000 0.289 217 I C -0.629 175.594 176.117 0.177 0.000 1.021 217 I CA -0.784 60.648 61.300 0.220 0.000 1.224 217 I CB 1.192 39.282 38.000 0.151 0.000 1.376 217 I HN 0.372 nan 8.210 nan 0.000 0.470 218 L N 8.273 129.612 121.223 0.193 0.000 2.433 218 L HA 0.223 4.561 4.340 -0.003 0.000 0.275 218 L C -0.047 176.878 176.870 0.091 0.000 1.128 218 L CA 0.207 55.137 54.840 0.151 0.000 0.875 218 L CB 0.803 42.975 42.059 0.189 0.000 1.171 218 L HN 0.278 nan 8.230 nan 0.000 0.463 219 V N 4.359 124.318 119.914 0.075 0.000 2.409 219 V HA 0.547 4.665 4.120 -0.003 0.000 0.291 219 V C -0.351 175.761 176.094 0.030 0.000 1.020 219 V CA -0.684 61.637 62.300 0.035 0.000 0.848 219 V CB 1.913 33.753 31.823 0.028 0.000 0.990 219 V HN 0.668 nan 8.190 nan 0.000 0.430 220 D N 1.668 122.074 120.400 0.009 0.000 2.570 220 D HA 0.310 4.948 4.640 -0.003 0.000 0.244 220 D C 0.385 176.684 176.300 -0.002 0.000 1.178 220 D CA -0.376 53.635 54.000 0.018 0.000 0.881 220 D CB 2.436 43.260 40.800 0.040 0.000 1.453 220 D HN 0.579 nan 8.370 nan 0.000 0.447 221 D N 0.831 121.249 120.400 0.030 0.000 2.137 221 D HA -0.029 4.609 4.640 -0.003 0.000 0.202 221 D C 0.808 177.150 176.300 0.070 0.000 0.970 221 D CA 0.880 54.904 54.000 0.041 0.000 0.837 221 D CB 0.186 41.051 40.800 0.109 0.000 0.981 221 D HN 0.511 nan 8.370 nan 0.000 0.475 222 M N -1.114 118.547 119.600 0.102 0.000 2.520 222 M HA 0.708 5.186 4.480 -0.003 0.000 0.283 222 M C -2.174 174.127 176.300 0.002 0.000 1.237 222 M CA -0.990 54.350 55.300 0.068 0.000 0.885 222 M CB 3.017 35.697 32.600 0.133 0.000 1.727 222 M HN -0.088 nan 8.290 nan 0.000 0.468 223 A N 1.192 123.961 122.820 -0.086 0.000 2.454 223 A HA 0.779 5.097 4.320 -0.003 0.000 0.302 223 A C -1.147 176.365 177.584 -0.120 0.000 1.079 223 A CA -0.264 51.735 52.037 -0.065 0.000 0.731 223 A CB 2.131 21.126 19.000 -0.009 0.000 1.299 223 A HN 0.989 nan 8.150 nan 0.000 0.413 224 D N -0.679 119.705 120.400 -0.026 0.000 3.028 224 D HA 0.029 4.668 4.640 -0.003 0.000 0.205 224 D C 1.898 178.245 176.300 0.079 0.000 1.489 224 D CA 1.728 55.719 54.000 -0.016 0.000 1.452 224 D CB -0.087 40.694 40.800 -0.032 0.000 1.052 224 D HN 0.506 nan 8.370 nan 0.000 0.221 225 T N -1.696 112.893 114.554 0.058 0.000 2.995 225 T HA 0.031 4.379 4.350 -0.003 0.000 0.269 225 T C 1.509 176.257 174.700 0.079 0.000 1.091 225 T CA 1.099 63.238 62.100 0.065 0.000 1.128 225 T CB -0.639 68.250 68.868 0.035 0.000 0.891 225 T HN 0.432 nan 8.240 nan 0.000 0.492 226 C N 0.184 119.538 119.300 0.089 0.000 5.102 226 C HA -0.150 4.308 4.460 -0.003 0.000 0.236 226 C C 2.505 177.510 174.990 0.025 0.000 1.316 226 C CA -0.241 58.836 59.018 0.098 0.000 1.394 226 C CB -2.168 25.654 27.740 0.137 0.000 1.902 226 C HN 0.784 nan 8.230 nan 0.000 0.644 227 G N 0.304 109.082 108.800 -0.037 0.000 2.446 227 G HA2 -0.202 3.756 3.960 -0.003 0.000 0.217 227 G HA3 -0.202 3.756 3.960 -0.003 0.000 0.217 227 G C 1.318 176.076 174.900 -0.237 0.000 1.168 227 G CA 2.044 47.027 45.100 -0.195 0.000 0.771 227 G HN 0.615 nan 8.290 nan 0.000 0.551 228 T N 1.897 116.433 114.554 -0.031 0.000 2.674 228 T HA -0.158 4.190 4.350 -0.003 0.000 0.265 228 T C 2.459 177.206 174.700 0.078 0.000 1.039 228 T CA 1.501 63.630 62.100 0.048 0.000 1.150 228 T CB -0.346 68.568 68.868 0.077 0.000 0.864 228 T HN 0.545 nan 8.240 nan 0.000 0.427 229 I N -0.430 120.207 120.570 0.112 0.000 2.567 229 I HA -0.076 4.092 4.170 -0.003 0.000 0.257 229 I C 2.365 178.667 176.117 0.309 0.000 1.184 229 I CA 0.928 62.361 61.300 0.222 0.000 1.451 229 I CB -0.925 37.202 38.000 0.212 0.000 1.089 229 I HN 0.199 nan 8.210 nan 0.000 0.441 230 C N 1.149 120.530 119.300 0.136 0.000 2.500 230 C HA -0.051 4.407 4.460 -0.003 0.000 0.279 230 C C 2.797 177.755 174.990 -0.053 0.000 1.288 230 C CA 0.672 59.681 59.018 -0.015 0.000 1.710 230 C CB -1.279 26.389 27.740 -0.121 0.000 2.052 230 C HN 0.581 nan 8.230 nan 0.000 0.488 231 H N 0.854 119.949 119.070 0.042 0.000 2.457 231 H HA 0.044 4.598 4.556 -0.003 0.000 0.294 231 H C 2.334 177.676 175.328 0.022 0.000 1.064 231 H CA 1.458 57.516 56.048 0.017 0.000 1.330 231 H CB -0.736 29.038 29.762 0.020 0.000 1.395 231 H HN 0.502 nan 8.280 nan 0.000 0.541 232 A N 1.114 124.025 122.820 0.152 0.000 1.898 232 A HA -0.022 4.296 4.320 -0.003 0.000 0.216 232 A C 2.674 180.311 177.584 0.088 0.000 1.181 232 A CA 1.530 53.641 52.037 0.124 0.000 0.620 232 A CB -0.714 18.372 19.000 0.144 0.000 0.819 232 A HN 0.414 nan 8.150 nan 0.000 0.442 233 A N 0.086 122.934 122.820 0.046 0.000 1.930 233 A HA -0.158 4.160 4.320 -0.003 0.000 0.217 233 A C 1.743 179.284 177.584 -0.072 0.000 1.175 233 A CA 1.780 53.781 52.037 -0.060 0.000 0.627 233 A CB -0.486 18.276 19.000 -0.396 0.000 0.815 233 A HN 0.475 nan 8.150 nan 0.000 0.443 234 D N -0.023 120.348 120.400 -0.049 0.000 2.117 234 D HA -0.066 4.572 4.640 -0.003 0.000 0.198 234 D C 2.388 178.688 176.300 0.000 0.000 0.982 234 D CA 2.084 56.069 54.000 -0.026 0.000 0.828 234 D CB -0.388 40.416 40.800 0.007 0.000 0.967 234 D HN 0.530 nan 8.370 nan 0.000 0.464 235 K N 1.287 121.702 120.400 0.025 0.000 2.032 235 K HA -0.106 4.212 4.320 -0.003 0.000 0.209 235 K C 2.393 179.008 176.600 0.025 0.000 1.048 235 K CA 1.062 57.365 56.287 0.027 0.000 0.927 235 K CB -1.318 31.208 32.500 0.043 0.000 0.712 235 K HN 0.165 nan 8.250 nan 0.000 0.441 236 L N 0.061 121.303 121.223 0.033 0.000 2.042 236 L HA -0.137 4.202 4.340 -0.003 0.000 0.210 236 L C 2.827 179.709 176.870 0.021 0.000 1.076 236 L CA 1.197 56.059 54.840 0.037 0.000 0.749 236 L CB -0.356 41.739 42.059 0.059 0.000 0.893 236 L HN 0.320 nan 8.230 nan 0.000 0.432 237 L N -1.088 120.136 121.223 0.002 0.000 2.083 237 L HA -0.214 4.124 4.340 -0.003 0.000 0.209 237 L C 2.672 179.540 176.870 -0.003 0.000 1.083 237 L CA 1.176 56.011 54.840 -0.008 0.000 0.752 237 L CB -0.364 41.676 42.059 -0.033 0.000 0.899 237 L HN 0.240 nan 8.230 nan 0.000 0.433 238 S N -0.168 115.531 115.700 -0.002 0.000 2.399 238 S HA -0.109 4.359 4.470 -0.003 0.000 0.231 238 S C 1.891 176.493 174.600 0.004 0.000 1.022 238 S CA 1.093 59.292 58.200 -0.001 0.000 0.983 238 S CB -0.152 63.047 63.200 -0.001 0.000 0.803 238 S HN 0.499 nan 8.310 nan 0.000 0.480 239 A N 0.292 123.118 122.820 0.009 0.000 2.238 239 A HA 0.482 4.800 4.320 -0.003 0.000 0.208 239 A C 1.494 179.084 177.584 0.011 0.000 1.177 239 A CA 0.703 52.747 52.037 0.010 0.000 0.804 239 A CB -0.688 18.321 19.000 0.015 0.000 0.823 239 A HN 0.882 nan 8.150 nan 0.000 0.482 240 G N -1.723 107.083 108.800 0.011 0.000 2.142 240 G HA2 0.145 4.104 3.960 -0.003 0.000 0.225 240 G HA3 0.145 4.104 3.960 -0.003 0.000 0.225 240 G C 0.294 175.207 174.900 0.021 0.000 1.015 240 G CA 0.175 45.282 45.100 0.012 0.000 0.716 240 G HN 1.533 nan 8.290 nan 0.000 0.508 241 A N 0.166 123.003 122.820 0.029 0.000 2.477 241 A HA 0.665 4.983 4.320 -0.003 0.000 0.246 241 A C 1.817 179.427 177.584 0.044 0.000 1.078 241 A CA 1.283 53.347 52.037 0.046 0.000 0.770 241 A CB 0.214 19.252 19.000 0.062 0.000 1.011 241 A HN 1.535 nan 8.150 nan 0.000 0.494 242 T N 0.770 115.357 114.554 0.056 0.000 2.674 242 T HA -0.056 4.292 4.350 -0.003 0.000 0.265 242 T C 0.740 175.473 174.700 0.055 0.000 1.039 242 T CA 1.438 63.570 62.100 0.053 0.000 1.150 242 T CB -0.344 68.562 68.868 0.063 0.000 0.864 242 T HN 0.932 nan 8.240 nan 0.000 0.427 243 R N -0.544 120.010 120.500 0.090 0.000 2.710 243 R HA 0.701 5.040 4.340 -0.003 0.000 0.270 243 R C -2.235 174.142 176.300 0.128 0.000 1.021 243 R CA -1.070 55.073 56.100 0.072 0.000 0.889 243 R CB 1.839 32.175 30.300 0.060 0.000 1.243 243 R HN 0.060 nan 8.270 nan 0.000 0.464 244 V N 2.099 122.051 119.914 0.064 0.000 2.448 244 V HA 0.438 4.556 4.120 -0.003 0.000 0.295 244 V C -1.048 175.154 176.094 0.180 0.000 1.025 244 V CA -0.655 61.748 62.300 0.171 0.000 0.859 244 V CB 1.121 33.017 31.823 0.121 0.000 0.988 244 V HN 0.599 nan 8.190 nan 0.000 0.431 245 Y N 1.977 122.424 120.300 0.244 0.000 2.496 245 Y HA 0.779 5.327 4.550 -0.003 0.000 0.331 245 Y C 0.407 176.400 175.900 0.155 0.000 1.140 245 Y CA -0.785 57.445 58.100 0.216 0.000 1.166 245 Y CB 2.057 40.635 38.460 0.196 0.000 1.249 245 Y HN 0.682 nan 8.280 nan 0.000 0.479 246 A N 3.268 126.151 122.820 0.106 0.000 2.357 246 A HA 0.732 5.051 4.320 -0.003 0.000 0.295 246 A C -1.288 176.219 177.584 -0.130 0.000 1.121 246 A CA -0.532 51.445 52.037 -0.101 0.000 0.742 246 A CB 0.284 18.936 19.000 -0.580 0.000 1.181 246 A HN 0.706 nan 8.150 nan 0.000 0.454 247 I N 3.632 124.152 120.570 -0.084 0.000 2.382 247 I HA 0.411 4.579 4.170 -0.003 0.000 0.286 247 I C -1.073 174.977 176.117 -0.112 0.000 1.002 247 I CA -0.403 60.812 61.300 -0.141 0.000 1.135 247 I CB 1.487 39.403 38.000 -0.141 0.000 1.288 247 I HN 0.509 nan 8.210 nan 0.000 0.448 248 L N 4.700 125.843 121.223 -0.132 0.000 2.381 248 L HA 0.441 4.779 4.340 -0.003 0.000 0.268 248 L C 1.136 177.896 176.870 -0.183 0.000 0.997 248 L CA -0.498 54.266 54.840 -0.127 0.000 0.818 248 L CB 1.998 43.990 42.059 -0.112 0.000 1.310 248 L HN 0.552 nan 8.230 nan 0.000 0.416 249 T N -1.680 112.731 114.554 -0.240 0.000 2.942 249 T HA 0.023 4.371 4.350 -0.003 0.000 0.265 249 T C 0.532 174.936 174.700 -0.493 0.000 1.062 249 T CA 0.825 62.695 62.100 -0.382 0.000 1.139 249 T CB -0.064 68.526 68.868 -0.463 0.000 0.883 249 T HN 0.487 nan 8.240 nan 0.000 0.468 250 H N 0.360 119.358 119.070 -0.120 0.000 2.638 250 H HA 0.537 5.091 4.556 -0.003 0.000 0.317 250 H C 0.024 175.166 175.328 -0.311 0.000 1.006 250 H CA -0.719 55.229 56.048 -0.167 0.000 1.222 250 H CB 1.210 30.903 29.762 -0.114 0.000 1.419 250 H HN 0.325 nan 8.280 nan 0.000 0.489 251 G N 3.512 112.104 108.800 -0.347 0.000 3.005 251 G HA2 0.318 4.276 3.960 -0.003 0.000 0.342 251 G HA3 0.318 4.276 3.960 -0.003 0.000 0.342 251 G C 0.886 175.242 174.900 -0.907 0.000 1.101 251 G CA -0.382 44.131 45.100 -0.977 0.000 1.225 251 G HN 0.608 nan 8.290 nan 0.000 0.462 252 I N 1.533 121.712 120.570 -0.652 0.000 2.233 252 I HA 0.047 4.215 4.170 -0.003 0.000 0.243 252 I C 0.740 176.742 176.117 -0.193 0.000 1.093 252 I CA 0.432 61.538 61.300 -0.323 0.000 1.380 252 I CB -0.342 37.544 38.000 -0.190 0.000 1.067 252 I HN 0.487 nan 8.210 nan 0.000 0.413 253 F N 1.706 121.642 119.950 -0.023 0.000 2.555 253 F HA -0.219 4.306 4.527 -0.003 0.000 0.252 253 F C 0.585 176.378 175.800 -0.012 0.000 1.036 253 F CA -0.691 57.298 58.000 -0.020 0.000 0.963 253 F CB -1.673 37.315 39.000 -0.021 0.000 1.076 253 F HN 0.032 nan 8.300 nan 0.000 0.832 254 S N 0.779 116.563 115.700 0.139 0.000 2.617 254 S HA 0.560 5.029 4.470 -0.003 0.000 0.269 254 S C 1.374 176.017 174.600 0.072 0.000 1.292 254 S CA -0.142 58.105 58.200 0.078 0.000 1.010 254 S CB 1.458 64.680 63.200 0.035 0.000 0.944 254 S HN 0.969 nan 8.310 nan 0.000 0.536 255 G N 3.340 112.168 108.800 0.047 0.000 2.767 255 G HA2 -0.313 3.645 3.960 -0.003 0.000 0.360 255 G HA3 -0.313 3.645 3.960 -0.003 0.000 0.360 255 G C -1.411 173.503 174.900 0.022 0.000 1.050 255 G CA 1.208 46.325 45.100 0.028 0.000 0.914 255 G HN 0.656 nan 8.290 nan 0.000 0.805 256 P HA 0.288 nan 4.420 nan 0.000 0.233 256 P C 1.937 179.244 177.300 0.012 0.000 1.167 256 P CA 1.701 64.808 63.100 0.011 0.000 0.770 256 P CB -0.326 31.382 31.700 0.014 0.000 0.837 257 A N 0.594 123.435 122.820 0.035 0.000 1.903 257 A HA -0.237 4.082 4.320 -0.003 0.000 0.219 257 A C 2.069 179.618 177.584 -0.058 0.000 1.191 257 A CA 1.730 53.788 52.037 0.035 0.000 0.638 257 A CB -1.405 17.686 19.000 0.152 0.000 0.823 257 A HN 0.054 nan 8.150 nan 0.000 0.451 258 I N -0.315 120.215 120.570 -0.067 0.000 2.163 258 I HA -0.150 4.019 4.170 -0.003 0.000 0.240 258 I C 2.721 178.802 176.117 -0.060 0.000 1.081 258 I CA 1.790 63.030 61.300 -0.101 0.000 1.353 258 I CB -1.616 36.357 38.000 -0.045 0.000 1.054 258 I HN 0.252 nan 8.210 nan 0.000 0.407 259 S N 0.521 116.200 115.700 -0.036 0.000 2.359 259 S HA -0.193 4.276 4.470 -0.003 0.000 0.224 259 S C 2.087 176.681 174.600 -0.010 0.000 1.035 259 S CA 1.379 59.566 58.200 -0.023 0.000 1.018 259 S CB -0.221 62.966 63.200 -0.023 0.000 0.876 259 S HN 0.357 nan 8.310 nan 0.000 0.448 260 R N 0.460 120.957 120.500 -0.004 0.000 2.127 260 R HA 0.018 4.357 4.340 -0.003 0.000 0.238 260 R C 2.103 178.438 176.300 0.058 0.000 1.134 260 R CA 1.254 57.363 56.100 0.015 0.000 0.975 260 R CB -0.379 29.930 30.300 0.015 0.000 0.865 260 R HN 0.420 nan 8.270 nan 0.000 0.447 261 I N 0.707 121.307 120.570 0.050 0.000 2.353 261 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 261 I C 1.629 177.804 176.117 0.096 0.000 1.119 261 I CA 0.890 62.260 61.300 0.116 0.000 1.417 261 I CB -0.210 37.728 38.000 -0.102 0.000 1.078 261 I HN 0.171 nan 8.210 nan 0.000 0.421 262 N N 0.879 119.591 118.700 0.020 0.000 2.171 262 N HA -0.130 4.608 4.740 -0.003 0.000 0.184 262 N C 1.632 177.146 175.510 0.007 0.000 1.021 262 N CA 1.193 54.250 53.050 0.011 0.000 0.854 262 N CB -0.424 38.062 38.487 -0.003 0.000 0.994 262 N HN 0.270 nan 8.380 nan 0.000 0.426 263 N N 0.741 119.440 118.700 -0.002 0.000 2.171 263 N HA 0.058 4.797 4.740 -0.003 0.000 0.184 263 N C 0.548 176.029 175.510 -0.048 0.000 1.021 263 N CA 0.588 53.626 53.050 -0.019 0.000 0.854 263 N CB -0.308 38.169 38.487 -0.017 0.000 0.994 263 N HN 0.199 nan 8.380 nan 0.000 0.426 264 A N -0.109 122.668 122.820 -0.071 0.000 2.364 264 A HA 0.042 4.360 4.320 -0.003 0.000 0.258 264 A C 1.521 178.963 177.584 -0.237 0.000 1.131 264 A CA 0.378 52.294 52.037 -0.201 0.000 0.800 264 A CB -0.106 18.681 19.000 -0.355 0.000 1.086 264 A HN 0.588 nan 8.150 nan 0.000 0.508 265 C N -2.535 116.536 119.300 -0.381 0.000 2.626 265 C HA 0.361 4.819 4.460 -0.003 0.000 0.266 265 C C 0.725 175.589 174.990 -0.209 0.000 1.317 265 C CA -0.919 57.946 59.018 -0.255 0.000 1.716 265 C CB -2.444 25.166 27.740 -0.216 0.000 1.819 265 C HN 0.467 nan 8.230 nan 0.000 0.578 266 F N 2.652 122.562 119.950 -0.066 0.000 2.604 266 F HA -0.013 4.512 4.527 -0.003 0.000 0.393 266 F C 1.901 177.602 175.800 -0.165 0.000 1.043 266 F CA 0.318 58.256 58.000 -0.103 0.000 1.227 266 F CB 0.311 39.265 39.000 -0.077 0.000 1.016 266 F HN 0.183 nan 8.300 nan 0.000 0.556 267 E N 2.300 122.422 120.200 -0.130 0.000 2.033 267 E HA -0.124 4.224 4.350 -0.003 0.000 0.199 267 E C 0.662 177.176 176.600 -0.144 0.000 1.011 267 E CA 1.433 57.648 56.400 -0.309 0.000 0.815 267 E CB -0.101 29.016 29.700 -0.972 0.000 0.755 267 E HN 0.665 nan 8.360 nan 0.000 0.451 268 A N -0.873 121.872 122.820 -0.125 0.000 2.569 268 A HA 0.596 4.914 4.320 -0.003 0.000 0.290 268 A C -1.320 176.248 177.584 -0.027 0.000 1.136 268 A CA -0.585 51.472 52.037 0.034 0.000 0.710 268 A CB 1.950 21.082 19.000 0.220 0.000 1.303 268 A HN -0.076 nan 8.150 nan 0.000 0.413 269 V N 1.030 120.883 119.914 -0.100 0.000 2.443 269 V HA 0.465 4.584 4.120 -0.003 0.000 0.293 269 V C -0.605 175.374 176.094 -0.191 0.000 1.021 269 V CA -0.524 61.645 62.300 -0.219 0.000 0.848 269 V CB 1.319 32.948 31.823 -0.322 0.000 0.998 269 V HN 0.686 nan 8.190 nan 0.000 0.424 270 V N 6.024 125.772 119.914 -0.278 0.000 2.439 270 V HA 0.723 4.842 4.120 -0.003 0.000 0.282 270 V C 0.109 176.062 176.094 -0.235 0.000 1.039 270 V CA -0.402 61.657 62.300 -0.400 0.000 0.913 270 V CB 1.488 32.817 31.823 -0.824 0.000 0.983 270 V HN 0.743 nan 8.190 nan 0.000 0.460 271 V N 1.203 121.013 119.914 -0.173 0.000 3.158 271 V HA 0.901 5.019 4.120 -0.003 0.000 0.311 271 V C -0.027 175.987 176.094 -0.133 0.000 1.181 271 V CA -0.535 61.694 62.300 -0.118 0.000 1.054 271 V CB 1.954 33.773 31.823 -0.008 0.000 1.085 271 V HN 0.880 nan 8.190 nan 0.000 0.446 272 T N -0.884 113.596 114.554 -0.122 0.000 2.952 272 T HA 0.409 4.757 4.350 -0.003 0.000 0.286 272 T C 0.299 174.966 174.700 -0.056 0.000 1.024 272 T CA -0.172 61.874 62.100 -0.091 0.000 1.029 272 T CB 1.262 70.068 68.868 -0.104 0.000 1.094 272 T HN 1.071 nan 8.240 nan 0.000 0.515 273 N N 0.580 119.260 118.700 -0.034 0.000 2.509 273 N HA 0.074 4.812 4.740 -0.003 0.000 0.239 273 N C 0.902 176.404 175.510 -0.013 0.000 1.215 273 N CA -0.258 52.779 53.050 -0.023 0.000 0.882 273 N CB -0.539 37.939 38.487 -0.015 0.000 1.189 273 N HN 0.623 nan 8.380 nan 0.000 0.490 274 T N 0.184 114.736 114.554 -0.004 0.000 2.746 274 T HA 0.048 4.396 4.350 -0.003 0.000 0.267 274 T C 0.694 175.407 174.700 0.022 0.000 1.039 274 T CA 0.995 63.122 62.100 0.045 0.000 1.142 274 T CB -0.036 68.923 68.868 0.152 0.000 0.866 274 T HN 0.346 nan 8.240 nan 0.000 0.444 275 I N 0.989 121.550 120.570 -0.015 0.000 2.509 275 I HA 0.340 4.509 4.170 -0.003 0.000 0.293 275 I C -2.586 173.478 176.117 -0.087 0.000 1.020 275 I CA -3.047 58.216 61.300 -0.063 0.000 1.088 275 I CB 2.255 40.205 38.000 -0.083 0.000 1.267 275 I HN -0.194 nan 8.210 nan 0.000 0.430 276 P HA -0.023 nan 4.420 nan 0.000 0.264 276 P C -0.535 176.711 177.300 -0.091 0.000 1.183 276 P CA 0.161 63.158 63.100 -0.172 0.000 0.763 276 P CB 0.361 31.814 31.700 -0.411 0.000 0.807 277 Q N 1.996 121.771 119.800 -0.041 0.000 2.086 277 Q HA 0.022 4.361 4.340 -0.003 0.000 0.220 277 Q C 1.168 177.170 176.000 0.003 0.000 0.792 277 Q CA 0.062 55.873 55.803 0.013 0.000 1.062 277 Q CB 0.444 29.207 28.738 0.041 0.000 1.198 277 Q HN 0.662 nan 8.270 nan 0.000 0.466 278 E N 0.654 120.845 120.200 -0.016 0.000 2.072 278 E HA -0.174 4.174 4.350 -0.003 0.000 0.190 278 E C 0.702 177.282 176.600 -0.033 0.000 0.982 278 E CA 1.248 57.637 56.400 -0.019 0.000 0.803 278 E CB 0.041 29.733 29.700 -0.013 0.000 0.755 278 E HN -0.061 nan 8.360 nan 0.000 0.453 279 D N 0.863 121.250 120.400 -0.022 0.000 2.117 279 D HA -0.120 4.518 4.640 -0.003 0.000 0.197 279 D C 1.781 178.050 176.300 -0.051 0.000 0.987 279 D CA 1.221 55.201 54.000 -0.034 0.000 0.829 279 D CB -0.064 40.752 40.800 0.027 0.000 0.961 279 D HN 0.030 nan 8.370 nan 0.000 0.460 280 K N -0.213 120.194 120.400 0.012 0.000 2.148 280 K HA -0.024 4.295 4.320 -0.003 0.000 0.204 280 K C 1.859 178.440 176.600 -0.032 0.000 1.050 280 K CA 0.519 56.822 56.287 0.028 0.000 0.942 280 K CB -0.206 32.345 32.500 0.085 0.000 0.724 280 K HN 0.053 nan 8.250 nan 0.000 0.446 281 M N 0.826 120.401 119.600 -0.042 0.000 2.117 281 M HA -0.155 4.323 4.480 -0.003 0.000 0.262 281 M C 2.250 178.502 176.300 -0.081 0.000 1.065 281 M CA 2.100 57.370 55.300 -0.050 0.000 1.114 281 M CB -0.749 31.832 32.600 -0.032 0.000 1.361 281 M HN 0.159 nan 8.290 nan 0.000 0.408 282 K N -0.386 119.922 120.400 -0.153 0.000 1.987 282 K HA -0.187 4.131 4.320 -0.003 0.000 0.216 282 K C 1.901 178.384 176.600 -0.196 0.000 1.051 282 K CA 2.280 58.425 56.287 -0.238 0.000 0.942 282 K CB -2.054 30.183 32.500 -0.438 0.000 0.722 282 K HN 0.620 nan 8.250 nan 0.000 0.444 283 H N -1.860 117.200 119.070 -0.017 0.000 2.555 283 H HA 0.184 4.738 4.556 -0.003 0.000 0.269 283 H C 0.208 175.512 175.328 -0.039 0.000 0.988 283 H CA 0.390 56.424 56.048 -0.024 0.000 1.178 283 H CB -0.569 29.180 29.762 -0.022 0.000 1.373 283 H HN 0.482 nan 8.280 nan 0.000 0.588 284 C N 0.682 119.997 119.300 0.026 0.000 2.442 284 C HA 0.341 4.799 4.460 -0.003 0.000 0.335 284 C C 1.815 176.787 174.990 -0.031 0.000 1.134 284 C CA -0.473 58.532 59.018 -0.021 0.000 1.344 284 C CB 0.599 28.285 27.740 -0.089 0.000 1.956 284 C HN 0.400 nan 8.230 nan 0.000 0.438 285 S N 2.931 118.623 115.700 -0.014 0.000 2.425 285 S HA -0.019 4.449 4.470 -0.003 0.000 0.225 285 S C 1.787 176.387 174.600 0.000 0.000 1.024 285 S CA 1.204 59.402 58.200 -0.004 0.000 0.951 285 S CB -0.086 63.119 63.200 0.007 0.000 0.796 285 S HN 0.857 nan 8.310 nan 0.000 0.498 286 K N 0.445 120.840 120.400 -0.008 0.000 2.360 286 K HA 0.046 4.365 4.320 -0.003 0.000 0.201 286 K C 0.103 176.693 176.600 -0.017 0.000 1.046 286 K CA 0.566 56.852 56.287 -0.001 0.000 0.940 286 K CB -0.116 32.385 32.500 0.002 0.000 0.748 286 K HN 0.449 nan 8.250 nan 0.000 0.465 287 I N 1.301 121.843 120.570 -0.046 0.000 2.395 287 I HA 0.035 4.204 4.170 -0.003 0.000 0.289 287 I C -0.065 176.047 176.117 -0.009 0.000 1.023 287 I CA -0.338 60.925 61.300 -0.061 0.000 1.350 287 I CB 1.226 39.164 38.000 -0.103 0.000 1.409 287 I HN -0.008 nan 8.210 nan 0.000 0.507 288 Q N 4.320 124.105 119.800 -0.024 0.000 2.342 288 Q HA 0.587 4.925 4.340 -0.003 0.000 0.267 288 Q C -1.338 174.625 176.000 -0.062 0.000 1.038 288 Q CA -0.503 55.303 55.803 0.006 0.000 0.832 288 Q CB 2.536 31.308 28.738 0.057 0.000 1.323 288 Q HN 0.438 nan 8.270 nan 0.000 0.448 289 V N 4.514 124.420 119.914 -0.014 0.000 2.487 289 V HA 0.466 4.584 4.120 -0.003 0.000 0.298 289 V C -0.503 175.580 176.094 -0.018 0.000 1.028 289 V CA -0.665 61.616 62.300 -0.031 0.000 0.860 289 V CB 1.530 33.351 31.823 -0.003 0.000 0.991 289 V HN 0.701 nan 8.190 nan 0.000 0.427 290 I N 3.520 124.054 120.570 -0.059 0.000 2.312 290 I HA 0.271 4.439 4.170 -0.003 0.000 0.291 290 I C 0.113 176.224 176.117 -0.011 0.000 1.031 290 I CA -0.266 61.023 61.300 -0.018 0.000 1.293 290 I CB 0.893 38.864 38.000 -0.048 0.000 1.403 290 I HN 0.542 nan 8.210 nan 0.000 0.484 291 D N 7.095 127.502 120.400 0.011 0.000 2.383 291 D HA 0.148 4.786 4.640 -0.003 0.000 0.252 291 D C 0.617 176.920 176.300 0.004 0.000 1.166 291 D CA -0.049 53.955 54.000 0.006 0.000 0.879 291 D CB 0.947 41.755 40.800 0.013 0.000 1.164 291 D HN 0.554 nan 8.370 nan 0.000 0.462 292 I N 0.568 121.137 120.570 -0.001 0.000 4.025 292 I HA 0.131 4.300 4.170 -0.003 0.000 0.336 292 I C 1.500 177.618 176.117 0.002 0.000 1.390 292 I CA -0.349 60.951 61.300 0.000 0.000 1.099 292 I CB 0.142 38.139 38.000 -0.005 0.000 1.049 292 I HN 0.213 nan 8.210 nan 0.000 0.394 293 S N 1.321 117.021 115.700 0.000 0.000 2.400 293 S HA -0.242 4.226 4.470 -0.003 0.000 0.232 293 S C 2.355 176.950 174.600 -0.009 0.000 1.025 293 S CA 1.871 60.069 58.200 -0.004 0.000 0.993 293 S CB -0.741 62.456 63.200 -0.005 0.000 0.808 293 S HN 0.588 nan 8.310 nan 0.000 0.478 294 M N 1.554 121.150 119.600 -0.006 0.000 2.117 294 M HA 0.263 4.741 4.480 -0.003 0.000 0.262 294 M C 2.469 178.763 176.300 -0.010 0.000 1.065 294 M CA 1.709 57.004 55.300 -0.010 0.000 1.114 294 M CB -1.804 30.794 32.600 -0.005 0.000 1.361 294 M HN 0.508 nan 8.290 nan 0.000 0.408 295 I N -0.092 120.477 120.570 -0.002 0.000 2.202 295 I HA -0.251 3.917 4.170 -0.003 0.000 0.242 295 I C 2.472 178.587 176.117 -0.004 0.000 1.091 295 I CA 1.417 62.718 61.300 0.002 0.000 1.368 295 I CB -0.485 37.526 38.000 0.018 0.000 1.058 295 I HN 0.472 nan 8.210 nan 0.000 0.410 296 L N 0.440 121.662 121.223 -0.003 0.000 2.017 296 L HA -0.190 4.148 4.340 -0.003 0.000 0.208 296 L C 2.883 179.736 176.870 -0.029 0.000 1.073 296 L CA 1.369 56.206 54.840 -0.004 0.000 0.745 296 L CB -0.801 41.261 42.059 0.004 0.000 0.894 296 L HN 0.234 nan 8.230 nan 0.000 0.432 297 A N -0.509 122.289 122.820 -0.038 0.000 1.948 297 A HA -0.225 4.094 4.320 -0.003 0.000 0.220 297 A C 2.244 179.786 177.584 -0.071 0.000 1.177 297 A CA 1.676 53.674 52.037 -0.064 0.000 0.636 297 A CB -0.386 18.583 19.000 -0.051 0.000 0.815 297 A HN 0.351 nan 8.150 nan 0.000 0.449 298 E N -0.383 119.788 120.200 -0.047 0.000 2.152 298 E HA -0.036 4.312 4.350 -0.003 0.000 0.192 298 E C 2.333 178.906 176.600 -0.045 0.000 0.983 298 E CA 1.049 57.422 56.400 -0.045 0.000 0.818 298 E CB -0.425 29.254 29.700 -0.035 0.000 0.758 298 E HN 0.564 nan 8.360 nan 0.000 0.467 299 A N 0.951 123.752 122.820 -0.032 0.000 1.930 299 A HA -0.125 4.193 4.320 -0.003 0.000 0.217 299 A C 2.289 179.874 177.584 0.002 0.000 1.175 299 A CA 0.933 52.967 52.037 -0.005 0.000 0.627 299 A CB -0.518 18.497 19.000 0.025 0.000 0.815 299 A HN 0.169 nan 8.150 nan 0.000 0.443 300 I N -1.225 119.298 120.570 -0.079 0.000 2.163 300 I HA -0.238 3.930 4.170 -0.003 0.000 0.240 300 I C 2.703 178.693 176.117 -0.212 0.000 1.081 300 I CA 1.584 62.720 61.300 -0.273 0.000 1.353 300 I CB -0.379 37.321 38.000 -0.501 0.000 1.054 300 I HN 0.320 nan 8.210 nan 0.000 0.407 301 R N 0.975 121.393 120.500 -0.136 0.000 2.103 301 R HA -0.184 4.154 4.340 -0.003 0.000 0.242 301 R C 2.400 178.703 176.300 0.004 0.000 1.142 301 R CA 1.666 57.737 56.100 -0.048 0.000 0.960 301 R CB -0.067 30.206 30.300 -0.044 0.000 0.858 301 R HN 0.339 nan 8.270 nan 0.000 0.439 302 R N -1.350 119.142 120.500 -0.013 0.000 2.161 302 R HA 0.032 4.370 4.340 -0.003 0.000 0.213 302 R C 2.053 178.358 176.300 0.008 0.000 1.055 302 R CA 1.245 57.337 56.100 -0.013 0.000 0.996 302 R CB 0.010 30.287 30.300 -0.038 0.000 0.901 302 R HN 0.221 nan 8.270 nan 0.000 0.456 303 T N 0.193 114.781 114.554 0.057 0.000 2.777 303 T HA -0.173 4.175 4.350 -0.003 0.000 0.266 303 T C 1.655 176.441 174.700 0.143 0.000 1.040 303 T CA 1.167 63.320 62.100 0.089 0.000 1.141 303 T CB -0.267 68.744 68.868 0.237 0.000 0.868 303 T HN 0.417 nan 8.240 nan 0.000 0.444 304 H N 0.955 120.082 119.070 0.096 0.000 2.395 304 H HA 0.003 4.557 4.556 -0.003 0.000 0.299 304 H C 1.686 177.034 175.328 0.034 0.000 1.070 304 H CA 1.078 57.189 56.048 0.106 0.000 1.356 304 H CB 0.184 30.001 29.762 0.092 0.000 1.401 304 H HN 0.183 nan 8.280 nan 0.000 0.524 305 N N -0.173 118.459 118.700 -0.112 0.000 2.376 305 N HA 0.008 4.746 4.740 -0.003 0.000 0.177 305 N C 1.252 176.690 175.510 -0.119 0.000 1.024 305 N CA 1.188 54.133 53.050 -0.175 0.000 0.893 305 N CB 0.203 38.635 38.487 -0.091 0.000 0.980 305 N HN 0.580 nan 8.380 nan 0.000 0.439 306 G N 0.328 109.082 108.800 -0.076 0.000 2.131 306 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.201 306 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.201 306 G C -0.189 174.678 174.900 -0.055 0.000 1.000 306 G CA -0.246 44.815 45.100 -0.064 0.000 0.680 306 G HN 0.338 nan 8.290 nan 0.000 0.514 307 E N 0.050 120.219 120.200 -0.052 0.000 2.280 307 E HA 0.545 4.893 4.350 -0.003 0.000 0.261 307 E C 0.427 176.991 176.600 -0.061 0.000 1.088 307 E CA -0.170 56.198 56.400 -0.052 0.000 0.915 307 E CB 1.063 30.734 29.700 -0.049 0.000 1.141 307 E HN 0.184 nan 8.360 nan 0.000 0.433 308 S N 1.003 116.661 115.700 -0.069 0.000 2.423 308 S HA 0.010 4.478 4.470 -0.003 0.000 0.302 308 S C 0.956 175.473 174.600 -0.139 0.000 1.143 308 S CA -0.527 57.615 58.200 -0.096 0.000 1.080 308 S CB 0.042 63.189 63.200 -0.088 0.000 1.081 308 S HN 0.453 nan 8.310 nan 0.000 0.522 309 V N 3.956 123.770 119.914 -0.166 0.000 3.141 309 V HA -0.007 4.112 4.120 -0.003 0.000 0.265 309 V C 2.059 177.852 176.094 -0.503 0.000 1.126 309 V CA 1.718 63.880 62.300 -0.229 0.000 1.141 309 V CB -1.125 30.613 31.823 -0.142 0.000 0.743 309 V HN 0.945 nan 8.190 nan 0.000 0.492 310 S N -0.656 114.698 115.700 -0.577 0.000 2.442 310 S HA -0.191 4.277 4.470 -0.003 0.000 0.236 310 S C 2.157 176.404 174.600 -0.589 0.000 1.007 310 S CA 1.695 59.315 58.200 -0.967 0.000 0.965 310 S CB -1.434 61.532 63.200 -0.390 0.000 0.773 310 S HN 1.200 nan 8.310 nan 0.000 0.504 311 Y N 0.952 121.072 120.300 -0.301 0.000 2.403 311 Y HA 0.219 4.767 4.550 -0.003 0.000 0.291 311 Y C 2.299 178.134 175.900 -0.107 0.000 1.143 311 Y CA 1.244 59.258 58.100 -0.143 0.000 1.257 311 Y CB -0.965 37.437 38.460 -0.096 0.000 0.984 311 Y HN 0.379 nan 8.280 nan 0.000 0.550 312 L N -1.165 119.947 121.223 -0.185 0.000 2.465 312 L HA 0.024 4.362 4.340 -0.003 0.000 0.224 312 L C 1.751 178.707 176.870 0.145 0.000 1.145 312 L CA 0.591 55.399 54.840 -0.053 0.000 0.834 312 L CB -1.303 40.712 42.059 -0.074 0.000 0.944 312 L HN 0.448 nan 8.230 nan 0.000 0.451 313 F N -0.857 119.155 119.950 0.103 0.000 2.604 313 F HA 0.036 4.561 4.527 -0.003 0.000 0.298 313 F C 2.276 178.139 175.800 0.104 0.000 1.131 313 F CA 0.702 58.822 58.000 0.199 0.000 1.457 313 F CB -1.117 38.012 39.000 0.216 0.000 1.095 313 F HN 0.266 nan 8.300 nan 0.000 0.574 314 S N -1.923 113.904 115.700 0.211 0.000 2.918 314 S HA 0.267 4.735 4.470 -0.003 0.000 0.264 314 S C 0.896 175.532 174.600 0.060 0.000 1.078 314 S CA 0.368 58.633 58.200 0.107 0.000 0.918 314 S CB -0.688 62.560 63.200 0.080 0.000 0.882 314 S HN 0.393 nan 8.310 nan 0.000 0.466 315 H N 1.083 120.180 119.070 0.045 0.000 2.652 315 H HA 0.824 5.378 4.556 -0.003 0.000 0.298 315 H C 0.720 176.061 175.328 0.023 0.000 1.076 315 H CA -0.437 55.623 56.048 0.021 0.000 1.360 315 H CB -0.395 29.369 29.762 0.003 0.000 1.421 315 H HN 0.936 nan 8.280 nan 0.000 0.464 316 V N 0.000 119.925 119.914 0.019 0.000 2.409 316 V HA 0.000 4.118 4.120 -0.003 0.000 0.244 316 V CA 0.000 62.311 62.300 0.019 0.000 1.235 316 V CB 0.000 31.830 31.823 0.012 0.000 1.184 316 V HN 0.000 nan 8.190 nan 0.000 0.556