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 1ru7_1_A DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNGK LcRLKGIAPL DATA SEQUENCE QLGKcNIAGW LLGNPEcDPL LPVRSWSYIV ETPNSENGIc YPGDFIDYEE DATA SEQUENCE LREQLSSVSS FERFEIFPKE SSWPNHNTNG VTAAcSHEGK SSFYRNLLWL DATA SEQUENCE TEKEGSYPKL KNSYVNKKGK EVLVLWGIHH PPNSKEQQNL YQNENAYVSV DATA SEQUENCE VTSNYNRRFT PEIAERPKVR DQAGRMNYYW TLLKPGDTII FEANGNLIAP DATA SEQUENCE MYAFALRRGF GSGIITSNAS MHEcNTKcQT PLGAINSSLP YQNIHPVTIG DATA SEQUENCE EcPKYVRSAK LRMVTGLRNI PAR 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 5 D HA 0.000 nan 4.640 nan 0.000 0.175 5 D C 0.000 176.299 176.300 -0.002 0.000 2.045 5 D CA 0.000 53.999 54.000 -0.002 0.000 0.868 5 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 6 T N -1.138 113.414 114.554 -0.003 0.000 2.896 6 T HA 0.858 5.208 4.350 0.000 0.000 0.297 6 T C -0.624 174.074 174.700 -0.003 0.000 1.108 6 T CA -0.870 61.228 62.100 -0.003 0.000 1.004 6 T CB 1.942 70.808 68.868 -0.004 0.000 1.159 6 T HN 0.392 nan 8.240 nan 0.000 0.499 7 I N 1.014 121.583 120.570 -0.002 0.000 2.548 7 I HA 0.582 4.752 4.170 0.000 0.000 0.287 7 I C -1.264 174.851 176.117 -0.002 0.000 1.103 7 I CA -0.617 60.681 61.300 -0.002 0.000 1.049 7 I CB 0.869 38.869 38.000 0.000 0.000 1.232 7 I HN 0.948 nan 8.210 nan 0.000 0.429 8 C N 6.574 125.871 119.300 -0.005 0.000 2.470 8 C HA 0.662 5.122 4.460 0.000 0.000 0.341 8 C C -0.251 174.738 174.990 -0.002 0.000 1.190 8 C CA -0.589 58.426 59.018 -0.006 0.000 1.904 8 C CB 1.325 29.055 27.740 -0.017 0.000 2.354 8 C HN 0.527 nan 8.230 nan 0.000 0.509 9 I N 1.886 122.459 120.570 0.006 0.000 2.378 9 I HA 0.715 4.885 4.170 0.000 0.000 0.291 9 I C 0.675 176.802 176.117 0.018 0.000 0.992 9 I CA 0.686 61.998 61.300 0.020 0.000 1.154 9 I CB 1.164 39.184 38.000 0.035 0.000 1.315 9 I HN 0.913 nan 8.210 nan 0.000 0.448 10 G N 4.556 113.364 108.800 0.013 0.000 2.788 10 G HA2 0.686 4.646 3.960 0.000 0.000 0.293 10 G HA3 0.686 4.646 3.960 0.000 0.000 0.293 10 G C -1.899 173.028 174.900 0.045 0.000 1.392 10 G CA -0.534 44.537 45.100 -0.048 0.000 0.810 10 G HN 0.421 nan 8.290 nan 0.000 0.508 11 Y N -1.900 118.417 120.300 0.028 0.000 2.570 11 Y HA 0.758 5.308 4.550 0.000 0.000 0.345 11 Y C 0.012 175.952 175.900 0.067 0.000 1.014 11 Y CA -1.577 56.554 58.100 0.052 0.000 1.063 11 Y CB 0.843 39.331 38.460 0.046 0.000 1.272 11 Y HN 0.821 nan 8.280 nan 0.000 0.477 12 H N 1.347 120.531 119.070 0.191 0.000 2.929 12 H HA 0.550 5.106 4.556 0.000 0.000 0.358 12 H C -0.867 174.564 175.328 0.171 0.000 1.111 12 H CA 0.760 56.887 56.048 0.132 0.000 1.409 12 H CB 0.520 30.358 29.762 0.126 0.000 1.373 12 H HN 1.049 nan 8.280 nan 0.000 0.610 13 A N 3.921 126.265 122.820 -0.794 0.000 2.606 13 A HA 0.525 4.845 4.320 0.000 0.000 0.293 13 A C -1.165 176.062 177.584 -0.596 0.000 1.082 13 A CA -0.357 51.412 52.037 -0.446 0.000 0.685 13 A CB 1.492 20.382 19.000 -0.184 0.000 1.284 13 A HN 1.031 nan 8.150 nan 0.000 0.408 14 N N -0.825 117.741 118.700 -0.223 0.000 3.526 14 N HA 0.291 5.031 4.740 0.000 0.000 0.328 14 N C -0.350 175.132 175.510 -0.047 0.000 1.601 14 N CA -0.068 52.922 53.050 -0.101 0.000 0.834 14 N CB 0.030 38.539 38.487 0.037 0.000 1.983 14 N HN 0.451 nan 8.380 nan 0.000 0.579 15 N N -1.474 117.210 118.700 -0.027 0.000 2.280 15 N HA 0.149 4.889 4.740 0.000 0.000 0.192 15 N C -0.359 175.137 175.510 -0.024 0.000 1.109 15 N CA -0.285 52.751 53.050 -0.023 0.000 0.855 15 N CB 0.082 38.559 38.487 -0.017 0.000 0.974 15 N HN 0.487 nan 8.380 nan 0.000 0.482 16 S N -0.044 115.637 115.700 -0.033 0.000 2.558 16 S HA 0.052 4.523 4.470 0.000 0.000 0.291 16 S C 0.972 175.558 174.600 -0.023 0.000 1.306 16 S CA 0.436 58.611 58.200 -0.041 0.000 1.056 16 S CB 0.239 63.395 63.200 -0.074 0.000 0.836 16 S HN 0.541 nan 8.310 nan 0.000 0.504 17 T N 0.484 115.025 114.554 -0.020 0.000 3.040 17 T HA 0.238 4.588 4.350 0.000 0.000 0.266 17 T C -0.298 174.398 174.700 -0.008 0.000 1.005 17 T CA -0.562 61.531 62.100 -0.011 0.000 0.906 17 T CB -0.184 68.678 68.868 -0.010 0.000 1.082 17 T HN 0.507 nan 8.240 nan 0.000 0.531 18 D N 4.110 124.503 120.400 -0.011 0.000 2.533 18 D HA 0.247 4.887 4.640 0.000 0.000 0.236 18 D C 0.603 176.904 176.300 0.003 0.000 1.137 18 D CA 0.831 54.829 54.000 -0.004 0.000 0.867 18 D CB 0.941 41.739 40.800 -0.005 0.000 1.170 18 D HN 0.562 nan 8.370 nan 0.000 0.474 19 T N -1.671 112.885 114.554 0.004 0.000 2.907 19 T HA 0.733 5.083 4.350 0.000 0.000 0.292 19 T C -0.104 174.599 174.700 0.005 0.000 1.043 19 T CA -0.911 61.192 62.100 0.005 0.000 1.003 19 T CB 1.596 70.465 68.868 0.001 0.000 1.084 19 T HN 0.255 nan 8.240 nan 0.000 0.483 20 V N -1.590 118.327 119.914 0.005 0.000 3.159 20 V HA 0.762 4.882 4.120 0.000 0.000 0.308 20 V C -1.667 174.426 176.094 -0.001 0.000 1.190 20 V CA -1.076 61.226 62.300 0.003 0.000 1.037 20 V CB 2.245 34.074 31.823 0.009 0.000 1.060 20 V HN 0.968 nan 8.190 nan 0.000 0.437 21 D N 1.415 121.812 120.400 -0.005 0.000 2.269 21 D HA 0.768 5.409 4.640 0.000 0.000 0.244 21 D C -0.194 176.101 176.300 -0.008 0.000 0.992 21 D CA 0.146 54.141 54.000 -0.008 0.000 0.894 21 D CB 2.330 43.122 40.800 -0.014 0.000 1.248 21 D HN 1.093 nan 8.370 nan 0.000 0.468 22 T N -3.304 111.245 114.554 -0.009 0.000 2.864 22 T HA 0.248 4.599 4.350 0.000 0.000 0.289 22 T C 0.821 175.514 174.700 -0.011 0.000 1.082 22 T CA -0.694 61.401 62.100 -0.009 0.000 1.009 22 T CB 1.126 69.989 68.868 -0.008 0.000 1.234 22 T HN 0.039 nan 8.240 nan 0.000 0.526 23 V N 0.313 120.220 119.914 -0.011 0.000 2.548 23 V HA 0.083 4.203 4.120 0.000 0.000 0.249 23 V C 1.860 177.948 176.094 -0.010 0.000 1.055 23 V CA 1.420 63.713 62.300 -0.011 0.000 1.065 23 V CB -0.999 30.817 31.823 -0.011 0.000 0.681 23 V HN 0.758 nan 8.190 nan 0.000 0.462 24 L N -0.606 120.611 121.223 -0.010 0.000 2.354 24 L HA 0.313 4.654 4.340 0.000 0.000 0.212 24 L C 1.014 177.879 176.870 -0.008 0.000 1.091 24 L CA 0.533 55.368 54.840 -0.009 0.000 0.828 24 L CB 0.140 42.194 42.059 -0.009 0.000 0.973 24 L HN 0.370 nan 8.230 nan 0.000 0.461 25 E N 0.505 120.700 120.200 -0.008 0.000 2.304 25 E HA 0.309 4.659 4.350 0.000 0.000 0.277 25 E C -1.148 175.448 176.600 -0.007 0.000 0.898 25 E CA -0.603 55.793 56.400 -0.007 0.000 0.764 25 E CB 1.802 31.498 29.700 -0.006 0.000 1.216 25 E HN -0.030 nan 8.360 nan 0.000 0.419 26 K N 2.399 122.795 120.400 -0.007 0.000 2.087 26 K HA 0.343 4.663 4.320 0.000 0.000 0.255 26 K C -0.332 176.265 176.600 -0.005 0.000 0.988 26 K CA -0.796 55.486 56.287 -0.007 0.000 0.915 26 K CB 0.584 33.079 32.500 -0.009 0.000 1.043 26 K HN 0.516 nan 8.250 nan 0.000 0.457 27 N N 0.385 119.082 118.700 -0.005 0.000 2.667 27 N HA -0.164 4.576 4.740 0.000 0.000 0.263 27 N C -1.235 174.275 175.510 -0.000 0.000 1.038 27 N CA 0.397 53.445 53.050 -0.003 0.000 0.749 27 N CB -0.971 37.514 38.487 -0.003 0.000 0.892 27 N HN 0.197 nan 8.380 nan 0.000 0.546 28 V N 1.366 121.281 119.914 0.001 0.000 2.383 28 V HA 0.176 4.296 4.120 0.000 0.000 0.275 28 V C 0.921 177.020 176.094 0.008 0.000 1.036 28 V CA -0.387 61.915 62.300 0.004 0.000 0.889 28 V CB 1.764 33.588 31.823 0.002 0.000 0.985 28 V HN 0.266 nan 8.190 nan 0.000 0.459 29 T N 5.772 120.332 114.554 0.010 0.000 2.834 29 T HA 0.427 4.777 4.350 0.000 0.000 0.298 29 T C -0.000 174.714 174.700 0.024 0.000 0.966 29 T CA -0.093 62.015 62.100 0.014 0.000 1.141 29 T CB 0.868 69.744 68.868 0.012 0.000 0.905 29 T HN 0.708 nan 8.240 nan 0.000 0.535 30 V N 0.846 120.778 119.914 0.029 0.000 3.126 30 V HA 0.704 4.824 4.120 0.000 0.000 0.314 30 V C 1.142 177.273 176.094 0.061 0.000 1.138 30 V CA -0.467 61.865 62.300 0.054 0.000 1.034 30 V CB 1.423 33.280 31.823 0.057 0.000 1.075 30 V HN 0.815 nan 8.190 nan 0.000 0.442 31 T N -1.531 113.101 114.554 0.131 0.000 2.978 31 T HA 0.193 4.544 4.350 0.000 0.000 0.262 31 T C 0.470 175.102 174.700 -0.115 0.000 1.063 31 T CA 1.244 63.419 62.100 0.125 0.000 1.140 31 T CB -0.448 68.688 68.868 0.447 0.000 0.886 31 T HN 0.894 nan 8.240 nan 0.000 0.470 32 H N 0.389 119.492 119.070 0.055 0.000 2.930 32 H HA 0.729 5.286 4.556 0.000 0.000 0.371 32 H C -0.697 174.642 175.328 0.020 0.000 1.169 32 H CA -0.488 55.577 56.048 0.029 0.000 1.157 32 H CB 2.202 31.970 29.762 0.011 0.000 1.789 32 H HN 0.434 nan 8.280 nan 0.000 0.547 33 S N 0.322 116.094 115.700 0.120 0.000 2.615 33 S HA 0.651 5.121 4.470 0.000 0.000 0.268 33 S C -1.322 173.310 174.600 0.054 0.000 1.146 33 S CA -0.615 57.628 58.200 0.072 0.000 0.818 33 S CB 0.968 64.195 63.200 0.046 0.000 1.111 33 S HN 0.943 nan 8.310 nan 0.000 0.465 34 V N -0.544 119.395 119.914 0.042 0.000 2.638 34 V HA 0.641 4.761 4.120 0.000 0.000 0.306 34 V C -0.391 175.724 176.094 0.034 0.000 1.052 34 V CA -0.788 61.533 62.300 0.035 0.000 0.885 34 V CB 1.361 33.203 31.823 0.032 0.000 0.999 34 V HN 1.089 nan 8.190 nan 0.000 0.424 35 N N 3.199 121.918 118.700 0.031 0.000 2.497 35 N HA 0.408 5.148 4.740 0.000 0.000 0.271 35 N C 0.220 175.759 175.510 0.049 0.000 1.142 35 N CA -0.588 52.484 53.050 0.036 0.000 0.965 35 N CB 1.280 39.784 38.487 0.029 0.000 1.077 35 N HN 0.853 nan 8.380 nan 0.000 0.462 36 L N 2.908 124.177 121.223 0.077 0.000 2.766 36 L HA 0.248 4.588 4.340 0.000 0.000 0.242 36 L C -0.160 176.810 176.870 0.166 0.000 1.136 36 L CA -0.124 54.784 54.840 0.113 0.000 0.933 36 L CB 0.325 42.490 42.059 0.177 0.000 1.241 36 L HN 0.501 nan 8.230 nan 0.000 0.522 37 L N 1.134 122.432 121.223 0.125 0.000 2.276 37 L HA 0.377 4.717 4.340 0.000 0.000 0.286 37 L C -0.031 176.887 176.870 0.080 0.000 1.024 37 L CA -0.300 54.612 54.840 0.120 0.000 0.826 37 L CB 1.135 43.232 42.059 0.063 0.000 1.211 37 L HN -0.105 nan 8.230 nan 0.000 0.422 38 E N 2.650 122.902 120.200 0.087 0.000 2.223 38 E HA 0.198 4.548 4.350 0.000 0.000 0.282 38 E C -0.374 176.277 176.600 0.085 0.000 1.046 38 E CA 0.053 56.497 56.400 0.073 0.000 0.857 38 E CB 0.726 30.469 29.700 0.071 0.000 1.055 38 E HN 0.605 nan 8.360 nan 0.000 0.409 39 D N 1.652 122.095 120.400 0.070 0.000 2.535 39 D HA 0.127 4.768 4.640 0.000 0.000 0.229 39 D C -0.699 175.646 176.300 0.075 0.000 1.238 39 D CA -0.400 53.650 54.000 0.083 0.000 0.824 39 D CB 0.080 40.913 40.800 0.055 0.000 1.045 39 D HN 0.092 nan 8.370 nan 0.000 0.500 40 S N 0.031 115.766 115.700 0.058 0.000 2.500 40 S HA 0.618 5.088 4.470 0.000 0.000 0.301 40 S C -0.882 173.741 174.600 0.038 0.000 1.092 40 S CA -0.813 57.379 58.200 -0.013 0.000 1.030 40 S CB 1.187 64.366 63.200 -0.035 0.000 1.031 40 S HN 0.565 nan 8.310 nan 0.000 0.483 41 H N -0.541 118.537 119.070 0.012 0.000 2.946 41 H HA 0.508 5.065 4.556 0.000 0.000 0.365 41 H C 0.078 175.399 175.328 -0.010 0.000 1.197 41 H CA -1.183 54.867 56.048 0.003 0.000 1.131 41 H CB 0.576 30.342 29.762 0.007 0.000 1.849 41 H HN 0.539 nan 8.280 nan 0.000 0.555 42 N N 0.115 118.867 118.700 0.087 0.000 2.383 42 N HA 0.096 4.836 4.740 0.000 0.000 0.192 42 N C 0.720 176.259 175.510 0.049 0.000 1.141 42 N CA 0.020 53.075 53.050 0.007 0.000 0.851 42 N CB 0.179 38.662 38.487 -0.007 0.000 0.976 42 N HN 1.024 nan 8.380 nan 0.000 0.465 43 G N 0.708 109.680 108.800 0.286 0.000 2.233 43 G HA2 -0.332 3.628 3.960 0.000 0.000 0.270 43 G HA3 -0.332 3.628 3.960 0.000 0.000 0.270 43 G C -0.339 174.608 174.900 0.078 0.000 1.011 43 G CA 0.658 45.895 45.100 0.228 0.000 0.762 43 G HN 0.525 nan 8.290 nan 0.000 0.511 44 K N -1.035 119.395 120.400 0.051 0.000 2.443 44 K HA 0.695 5.015 4.320 0.000 0.000 0.251 44 K C -0.115 176.524 176.600 0.065 0.000 0.972 44 K CA -1.094 55.215 56.287 0.035 0.000 0.833 44 K CB 1.927 34.394 32.500 -0.054 0.000 1.317 44 K HN 0.059 nan 8.250 nan 0.000 0.441 45 L N 1.784 123.069 121.223 0.103 0.000 2.292 45 L HA 0.398 4.738 4.340 0.000 0.000 0.284 45 L C -0.489 176.469 176.870 0.146 0.000 1.065 45 L CA -0.652 54.265 54.840 0.128 0.000 0.806 45 L CB 0.912 43.045 42.059 0.124 0.000 1.175 45 L HN 0.654 nan 8.230 nan 0.000 0.431 46 c N 1.717 120.422 118.600 0.175 0.000 2.973 46 c HA 0.528 5.098 4.570 0.000 0.000 0.329 46 c C 0.332 174.531 174.090 0.182 0.000 1.327 46 c CA -1.113 55.304 56.329 0.146 0.000 1.632 46 c CB 2.089 44.661 42.510 0.104 0.000 2.098 46 c HN 0.750 nan 8.230 nan 0.000 0.469 47 R N 0.519 121.090 120.500 0.118 0.000 2.594 47 R HA 0.430 4.771 4.340 0.000 0.000 0.272 47 R C -0.816 175.570 176.300 0.144 0.000 1.074 47 R CA -0.397 55.767 56.100 0.106 0.000 1.105 47 R CB 0.289 30.623 30.300 0.057 0.000 1.008 47 R HN 0.451 nan 8.270 nan 0.000 0.472 48 L N 3.606 124.934 121.223 0.173 0.000 2.272 48 L HA 0.182 4.522 4.340 0.000 0.000 0.284 48 L C -0.474 176.447 176.870 0.085 0.000 1.045 48 L CA 0.133 55.062 54.840 0.148 0.000 0.842 48 L CB 0.272 42.463 42.059 0.220 0.000 1.224 48 L HN 0.600 nan 8.230 nan 0.000 0.430 49 K N 4.550 124.984 120.400 0.058 0.000 3.148 49 K HA -0.224 4.097 4.320 0.000 0.000 0.267 49 K C 0.960 177.580 176.600 0.033 0.000 0.996 49 K CA 0.602 56.912 56.287 0.039 0.000 0.737 49 K CB -1.730 30.791 32.500 0.033 0.000 1.308 49 K HN 1.212 nan 8.250 nan 0.000 0.470 50 G N -0.451 108.370 108.800 0.035 0.000 2.253 50 G HA2 -0.310 3.650 3.960 0.000 0.000 0.251 50 G HA3 -0.310 3.650 3.960 0.000 0.000 0.251 50 G C 0.240 175.153 174.900 0.020 0.000 0.998 50 G CA 0.339 45.454 45.100 0.025 0.000 0.621 50 G HN 0.385 nan 8.290 nan 0.000 0.524 51 I N 1.909 122.495 120.570 0.027 0.000 2.336 51 I HA 0.609 4.779 4.170 0.000 0.000 0.292 51 I C 0.869 176.992 176.117 0.010 0.000 0.991 51 I CA -0.487 60.820 61.300 0.011 0.000 1.227 51 I CB 1.726 39.725 38.000 -0.002 0.000 1.366 51 I HN 0.297 nan 8.210 nan 0.000 0.466 52 A N 9.212 132.019 122.820 -0.021 0.000 2.371 52 A HA 0.584 4.904 4.320 0.000 0.000 0.257 52 A C -2.345 175.144 177.584 -0.159 0.000 1.089 52 A CA -1.195 50.800 52.037 -0.070 0.000 0.794 52 A CB -0.112 18.852 19.000 -0.061 0.000 1.029 52 A HN 0.446 nan 8.150 nan 0.000 0.488 53 P HA 0.289 nan 4.420 nan 0.000 0.278 53 P C -0.826 176.240 177.300 -0.390 0.000 1.258 53 P CA -0.464 62.235 63.100 -0.668 0.000 0.811 53 P CB 0.837 31.611 31.700 -1.545 0.000 1.063 54 L N 1.740 122.704 121.223 -0.432 0.000 2.260 54 L HA 0.236 4.576 4.340 0.000 0.000 0.289 54 L C -0.007 176.546 176.870 -0.528 0.000 1.057 54 L CA 0.215 54.733 54.840 -0.536 0.000 0.811 54 L CB -0.015 41.427 42.059 -1.027 0.000 1.184 54 L HN 0.228 nan 8.230 nan 0.000 0.429 55 Q N 5.832 125.392 119.800 -0.400 0.000 2.390 55 Q HA 0.258 4.599 4.340 0.000 0.000 0.249 55 Q C 0.626 176.422 176.000 -0.340 0.000 0.996 55 Q CA -0.261 55.352 55.803 -0.317 0.000 0.899 55 Q CB 1.464 30.074 28.738 -0.214 0.000 1.216 55 Q HN 0.792 nan 8.270 nan 0.000 0.465 56 L N 1.670 122.676 121.223 -0.361 0.000 2.395 56 L HA -0.023 4.317 4.340 0.000 0.000 0.218 56 L C 1.410 178.164 176.870 -0.194 0.000 1.130 56 L CA 0.730 55.371 54.840 -0.333 0.000 0.826 56 L CB -0.782 41.084 42.059 -0.322 0.000 0.941 56 L HN 1.018 nan 8.230 nan 0.000 0.451 57 G N 2.051 110.756 108.800 -0.159 0.000 2.665 57 G HA2 -0.434 3.526 3.960 0.000 0.000 0.326 57 G HA3 -0.434 3.526 3.960 0.000 0.000 0.326 57 G C 1.004 175.857 174.900 -0.077 0.000 1.231 57 G CA 0.730 45.767 45.100 -0.104 0.000 0.992 57 G HN 0.392 nan 8.290 nan 0.000 0.549 58 K N 0.819 121.185 120.400 -0.058 0.000 2.504 58 K HA 0.156 4.476 4.320 0.000 0.000 0.195 58 K C 1.000 177.581 176.600 -0.032 0.000 1.036 58 K CA 1.158 57.422 56.287 -0.037 0.000 0.984 58 K CB -0.666 31.820 32.500 -0.023 0.000 0.788 58 K HN 0.507 nan 8.250 nan 0.000 0.488 59 c N 1.933 120.506 118.600 -0.046 0.000 2.423 59 c HA 0.453 5.023 4.570 0.000 0.000 0.378 59 c C 0.233 174.303 174.090 -0.033 0.000 1.244 59 c CA -0.836 55.477 56.329 -0.026 0.000 1.978 59 c CB 1.212 43.715 42.510 -0.011 0.000 2.252 59 c HN 0.688 nan 8.230 nan 0.000 0.526 60 N N -0.481 118.222 118.700 0.005 0.000 2.577 60 N HA 0.451 5.191 4.740 0.000 0.000 0.285 60 N C 0.582 176.153 175.510 0.101 0.000 1.309 60 N CA -0.816 52.247 53.050 0.021 0.000 0.798 60 N CB 0.152 38.658 38.487 0.033 0.000 1.463 60 N HN 0.345 nan 8.380 nan 0.000 0.518 61 I N -0.201 120.452 120.570 0.139 0.000 2.113 61 I HA -0.343 3.827 4.170 0.000 0.000 0.242 61 I C 2.272 178.489 176.117 0.167 0.000 1.057 61 I CA 2.284 63.733 61.300 0.248 0.000 1.314 61 I CB -1.930 36.120 38.000 0.083 0.000 1.022 61 I HN 0.791 nan 8.210 nan 0.000 0.408 62 A N 1.083 123.962 122.820 0.098 0.000 1.873 62 A HA -0.165 4.155 4.320 0.000 0.000 0.218 62 A C 2.549 180.129 177.584 -0.006 0.000 1.193 62 A CA 2.302 54.308 52.037 -0.052 0.000 0.629 62 A CB -1.476 17.299 19.000 -0.375 0.000 0.826 62 A HN 0.467 nan 8.150 nan 0.000 0.447 63 G N -1.715 107.099 108.800 0.023 0.000 2.440 63 G HA2 -0.282 3.678 3.960 0.000 0.000 0.218 63 G HA3 -0.282 3.678 3.960 0.000 0.000 0.218 63 G C 1.370 176.343 174.900 0.121 0.000 1.154 63 G CA 1.226 46.361 45.100 0.059 0.000 0.767 63 G HN 0.729 nan 8.290 nan 0.000 0.552 64 W N 1.348 122.610 121.300 -0.063 0.000 2.354 64 W HA 0.052 4.712 4.660 0.000 0.000 0.315 64 W C 2.169 178.668 176.519 -0.032 0.000 1.206 64 W CA 1.187 58.495 57.345 -0.061 0.000 1.290 64 W CB -0.591 28.799 29.460 -0.115 0.000 1.152 64 W HN 0.131 nan 8.180 nan 0.000 0.489 65 L N 0.194 121.199 121.223 -0.363 0.000 2.217 65 L HA -0.127 4.213 4.340 0.000 0.000 0.211 65 L C 2.463 179.237 176.870 -0.160 0.000 1.107 65 L CA 0.749 55.270 54.840 -0.531 0.000 0.783 65 L CB -0.752 40.945 42.059 -0.603 0.000 0.919 65 L HN 0.040 nan 8.230 nan 0.000 0.442 66 L N -0.404 120.723 121.223 -0.161 0.000 2.179 66 L HA 0.089 4.429 4.340 0.000 0.000 0.208 66 L C 1.223 178.018 176.870 -0.125 0.000 1.096 66 L CA 0.811 55.478 54.840 -0.288 0.000 0.779 66 L CB -0.375 41.277 42.059 -0.679 0.000 0.922 66 L HN 0.476 nan 8.230 nan 0.000 0.443 67 G N 0.949 109.750 108.800 0.001 0.000 2.288 67 G HA2 -0.229 3.731 3.960 0.000 0.000 0.205 67 G HA3 -0.229 3.731 3.960 0.000 0.000 0.205 67 G C -0.109 174.864 174.900 0.122 0.000 1.071 67 G CA -0.274 44.860 45.100 0.057 0.000 0.788 67 G HN 0.294 nan 8.290 nan 0.000 0.491 68 N N 0.606 119.397 118.700 0.152 0.000 2.411 68 N HA 0.145 4.885 4.740 0.000 0.000 0.261 68 N C -0.383 175.115 175.510 -0.020 0.000 1.248 68 N CA -0.971 52.138 53.050 0.099 0.000 0.885 68 N CB 1.117 39.657 38.487 0.089 0.000 1.062 68 N HN 0.096 nan 8.380 nan 0.000 0.471 69 P HA -0.140 nan 4.420 nan 0.000 0.217 69 P C 0.496 177.655 177.300 -0.236 0.000 1.148 69 P CA 1.205 64.161 63.100 -0.240 0.000 0.834 69 P CB 0.269 31.838 31.700 -0.218 0.000 0.783 70 E N -1.675 118.480 120.200 -0.074 0.000 2.516 70 E HA -0.049 4.301 4.350 0.000 0.000 0.199 70 E C 0.563 177.156 176.600 -0.011 0.000 1.069 70 E CA 0.656 57.051 56.400 -0.009 0.000 0.876 70 E CB -0.482 29.228 29.700 0.017 0.000 0.843 70 E HN 0.341 nan 8.360 nan 0.000 0.530 71 c N 0.806 119.395 118.600 -0.019 0.000 2.976 71 c HA 0.227 4.797 4.570 0.000 0.000 0.274 71 c C 1.433 175.531 174.090 0.012 0.000 1.487 71 c CA -0.987 55.348 56.329 0.011 0.000 1.789 71 c CB -0.343 42.205 42.510 0.062 0.000 2.771 71 c HN 0.191 nan 8.230 nan 0.000 0.551 72 D N 3.021 123.400 120.400 -0.034 0.000 2.158 72 D HA -0.100 4.541 4.640 0.000 0.000 0.197 72 D C -0.563 175.743 176.300 0.009 0.000 0.995 72 D CA 1.630 55.612 54.000 -0.030 0.000 0.846 72 D CB -1.159 39.597 40.800 -0.074 0.000 0.941 72 D HN 0.317 nan 8.370 nan 0.000 0.456 73 P HA -0.079 nan 4.420 nan 0.000 0.223 73 P C 1.427 178.731 177.300 0.008 0.000 1.144 73 P CA 0.764 63.867 63.100 0.005 0.000 0.783 73 P CB -0.040 31.655 31.700 -0.009 0.000 0.771 74 L N -2.192 119.043 121.223 0.021 0.000 2.375 74 L HA -0.003 4.337 4.340 0.000 0.000 0.215 74 L C 2.225 179.198 176.870 0.170 0.000 1.108 74 L CA 0.365 55.225 54.840 0.034 0.000 0.830 74 L CB -0.789 41.262 42.059 -0.013 0.000 0.959 74 L HN -0.063 nan 8.230 nan 0.000 0.457 75 L N 0.900 122.222 121.223 0.164 0.000 2.064 75 L HA -0.208 4.132 4.340 0.000 0.000 0.216 75 L C 0.072 177.064 176.870 0.202 0.000 1.077 75 L CA 1.639 56.585 54.840 0.176 0.000 0.766 75 L CB -1.871 40.217 42.059 0.049 0.000 0.890 75 L HN 0.349 nan 8.230 nan 0.000 0.435 76 P HA 0.010 nan 4.420 nan 0.000 0.231 76 P C 0.476 177.892 177.300 0.192 0.000 1.168 76 P CA 0.473 63.664 63.100 0.151 0.000 0.779 76 P CB 0.107 31.862 31.700 0.092 0.000 0.844 77 V N 2.102 122.135 119.914 0.199 0.000 2.540 77 V HA 0.025 4.145 4.120 0.000 0.000 0.297 77 V C 1.806 178.098 176.094 0.330 0.000 1.024 77 V CA 0.591 63.009 62.300 0.197 0.000 1.105 77 V CB 0.206 32.083 31.823 0.090 0.000 0.938 77 V HN 0.103 nan 8.190 nan 0.000 0.482 78 R N 2.120 122.778 120.500 0.262 0.000 2.369 78 R HA 0.209 4.549 4.340 0.000 0.000 0.210 78 R C 0.385 176.698 176.300 0.022 0.000 0.881 78 R CA 0.518 56.762 56.100 0.240 0.000 1.031 78 R CB 0.859 31.279 30.300 0.199 0.000 1.184 78 R HN 0.796 nan 8.270 nan 0.000 0.581 79 S N -0.458 115.260 115.700 0.030 0.000 2.579 79 S HA 0.661 5.131 4.470 0.000 0.000 0.272 79 S C -1.507 173.084 174.600 -0.015 0.000 1.141 79 S CA -1.008 57.005 58.200 -0.313 0.000 0.843 79 S CB 1.678 64.722 63.200 -0.260 0.000 1.122 79 S HN 0.342 nan 8.310 nan 0.000 0.468 80 W N -0.330 120.875 121.300 -0.158 0.000 2.989 80 W HA 0.671 5.331 4.660 0.000 0.000 0.344 80 W C 0.306 176.750 176.519 -0.126 0.000 1.233 80 W CA -0.289 56.947 57.345 -0.182 0.000 1.187 80 W CB 0.437 29.739 29.460 -0.263 0.000 1.443 80 W HN 0.755 nan 8.180 nan 0.000 0.573 81 S N -0.501 115.244 115.700 0.075 0.000 2.497 81 S HA 0.361 4.831 4.470 0.000 0.000 0.218 81 S C -0.210 174.590 174.600 0.332 0.000 1.023 81 S CA 0.856 59.129 58.200 0.122 0.000 0.913 81 S CB -0.307 62.995 63.200 0.170 0.000 0.800 81 S HN 0.979 nan 8.310 nan 0.000 0.505 82 Y N -1.304 119.139 120.300 0.239 0.000 2.662 82 Y HA 0.690 5.240 4.550 0.000 0.000 0.334 82 Y C -1.691 174.239 175.900 0.049 0.000 1.185 82 Y CA -1.818 56.380 58.100 0.163 0.000 1.074 82 Y CB 0.478 38.965 38.460 0.046 0.000 1.330 82 Y HN -0.029 nan 8.280 nan 0.000 0.458 83 I N 2.910 123.502 120.570 0.037 0.000 2.392 83 I HA 0.599 4.769 4.170 0.000 0.000 0.295 83 I C -0.873 175.171 176.117 -0.121 0.000 0.985 83 I CA -1.339 59.801 61.300 -0.267 0.000 1.221 83 I CB 1.794 39.578 38.000 -0.359 0.000 1.366 83 I HN 0.474 nan 8.210 nan 0.000 0.467 84 V N 5.823 125.606 119.914 -0.218 0.000 2.444 84 V HA 0.369 4.489 4.120 0.000 0.000 0.294 84 V C -0.142 175.856 176.094 -0.160 0.000 1.022 84 V CA -0.635 61.596 62.300 -0.116 0.000 0.850 84 V CB 1.632 33.403 31.823 -0.086 0.000 0.992 84 V HN 0.717 nan 8.190 nan 0.000 0.426 85 E N 1.881 122.014 120.200 -0.112 0.000 2.232 85 E HA 0.722 5.072 4.350 0.000 0.000 0.264 85 E C -0.378 176.177 176.600 -0.074 0.000 0.973 85 E CA -0.552 55.786 56.400 -0.104 0.000 0.849 85 E CB 2.401 32.051 29.700 -0.083 0.000 1.198 85 E HN 0.837 nan 8.360 nan 0.000 0.407 86 T N -2.415 112.101 114.554 -0.064 0.000 2.910 86 T HA 0.353 4.703 4.350 0.000 0.000 0.287 86 T C -2.291 172.388 174.700 -0.035 0.000 1.050 86 T CA -1.961 60.111 62.100 -0.047 0.000 1.011 86 T CB 1.480 70.320 68.868 -0.047 0.000 1.195 86 T HN 0.053 nan 8.240 nan 0.000 0.540 87 P HA 0.072 nan 4.420 nan 0.000 0.222 87 P C 0.252 177.542 177.300 -0.016 0.000 1.147 87 P CA 0.780 63.869 63.100 -0.017 0.000 0.790 87 P CB -0.163 31.529 31.700 -0.013 0.000 0.780 88 N N -1.598 117.090 118.700 -0.020 0.000 2.380 88 N HA 0.099 4.840 4.740 0.000 0.000 0.255 88 N C -0.521 174.976 175.510 -0.023 0.000 1.158 88 N CA 0.048 53.087 53.050 -0.018 0.000 0.878 88 N CB -0.120 38.357 38.487 -0.017 0.000 1.138 88 N HN -0.172 nan 8.380 nan 0.000 0.509 89 S N 0.801 116.485 115.700 -0.025 0.000 3.940 89 S HA 0.024 4.494 4.470 0.000 0.000 0.210 89 S C 1.110 175.700 174.600 -0.017 0.000 1.419 89 S CA -0.423 57.760 58.200 -0.028 0.000 0.912 89 S CB -0.155 63.023 63.200 -0.037 0.000 1.489 89 S HN 0.477 nan 8.310 nan 0.000 0.469 90 E N 0.945 121.136 120.200 -0.014 0.000 2.190 90 E HA 0.006 4.356 4.350 0.000 0.000 0.191 90 E C -0.306 176.288 176.600 -0.009 0.000 0.978 90 E CA 0.156 56.550 56.400 -0.010 0.000 0.839 90 E CB -0.255 29.441 29.700 -0.007 0.000 0.787 90 E HN 0.394 nan 8.360 nan 0.000 0.473 91 N N 1.437 120.134 118.700 -0.005 0.000 2.406 91 N HA 0.193 4.933 4.740 0.000 0.000 0.269 91 N C -0.097 175.414 175.510 0.002 0.000 1.210 91 N CA 0.314 53.365 53.050 0.002 0.000 0.966 91 N CB 1.421 39.913 38.487 0.007 0.000 1.293 91 N HN 0.324 nan 8.380 nan 0.000 0.491 92 G N 1.714 110.508 108.800 -0.010 0.000 2.851 92 G HA2 0.292 4.252 3.960 0.000 0.000 0.208 92 G HA3 0.292 4.252 3.960 0.000 0.000 0.208 92 G C 0.107 174.998 174.900 -0.014 0.000 1.894 92 G CA -0.522 44.555 45.100 -0.038 0.000 0.732 92 G HN 0.528 nan 8.290 nan 0.000 0.802 93 I N 0.388 120.927 120.570 -0.051 0.000 2.575 93 I HA 0.325 4.495 4.170 0.000 0.000 0.285 93 I C 1.143 177.328 176.117 0.113 0.000 1.085 93 I CA -0.808 60.496 61.300 0.006 0.000 1.403 93 I CB 1.441 39.390 38.000 -0.086 0.000 1.409 93 I HN 0.410 nan 8.210 nan 0.000 0.557 94 c N 2.744 121.457 118.600 0.188 0.000 2.820 94 c HA 0.263 4.833 4.570 0.000 0.000 0.323 94 c C 0.794 174.971 174.090 0.145 0.000 1.279 94 c CA -0.416 55.961 56.329 0.080 0.000 1.790 94 c CB -1.287 41.194 42.510 -0.049 0.000 2.328 94 c HN 0.796 nan 8.230 nan 0.000 0.579 95 Y N 5.111 125.516 120.300 0.176 0.000 2.383 95 Y HA 0.463 5.013 4.550 0.000 0.000 0.344 95 Y C -1.991 174.063 175.900 0.256 0.000 0.986 95 Y CA -2.629 55.603 58.100 0.220 0.000 1.175 95 Y CB 0.738 39.360 38.460 0.269 0.000 1.152 95 Y HN 0.160 nan 8.280 nan 0.000 0.511 96 P HA 0.220 nan 4.420 nan 0.000 0.266 96 P C -0.028 177.416 177.300 0.239 0.000 1.186 96 P CA 0.723 63.881 63.100 0.097 0.000 0.767 96 P CB 1.080 32.758 31.700 -0.036 0.000 0.820 97 G N 0.894 109.816 108.800 0.205 0.000 2.343 97 G HA2 0.220 4.180 3.960 0.000 0.000 0.289 97 G HA3 0.220 4.180 3.960 0.000 0.000 0.289 97 G C -2.167 172.827 174.900 0.157 0.000 1.295 97 G CA -0.570 44.636 45.100 0.177 0.000 0.869 97 G HN 0.581 nan 8.290 nan 0.000 0.522 98 D N -0.842 119.615 120.400 0.095 0.000 2.256 98 D HA 0.631 5.271 4.640 0.000 0.000 0.246 98 D C -1.110 175.248 176.300 0.097 0.000 1.042 98 D CA -0.481 53.571 54.000 0.086 0.000 0.841 98 D CB 1.427 42.247 40.800 0.033 0.000 1.223 98 D HN 0.300 nan 8.370 nan 0.000 0.470 99 F N 4.601 124.546 119.950 -0.007 0.000 2.303 99 F HA 0.354 4.881 4.527 0.000 0.000 0.368 99 F C -0.281 175.513 175.800 -0.009 0.000 1.105 99 F CA -1.147 56.837 58.000 -0.027 0.000 1.153 99 F CB 0.312 39.200 39.000 -0.186 0.000 1.362 99 F HN 0.227 nan 8.300 nan 0.000 0.511 100 I N 6.156 126.785 120.570 0.098 0.000 2.587 100 I HA -0.040 4.130 4.170 0.000 0.000 0.284 100 I C 0.396 176.749 176.117 0.394 0.000 1.134 100 I CA 0.239 61.603 61.300 0.107 0.000 1.410 100 I CB -0.114 37.768 38.000 -0.196 0.000 1.392 100 I HN 0.576 nan 8.210 nan 0.000 0.545 101 D N 4.300 124.907 120.400 0.345 0.000 2.746 101 D HA -0.305 4.335 4.640 0.000 0.000 0.236 101 D C 0.887 177.511 176.300 0.540 0.000 1.129 101 D CA 0.593 54.837 54.000 0.406 0.000 0.691 101 D CB -1.167 39.850 40.800 0.362 0.000 1.077 101 D HN 0.674 nan 8.370 nan 0.000 0.432 102 Y N 0.908 121.331 120.300 0.205 0.000 2.181 102 Y HA -0.185 4.365 4.550 0.000 0.000 0.288 102 Y C 2.021 177.820 175.900 -0.167 0.000 1.146 102 Y CA 2.339 60.336 58.100 -0.173 0.000 1.164 102 Y CB 0.059 38.293 38.460 -0.377 0.000 0.982 102 Y HN -0.008 nan 8.280 nan 0.000 0.515 103 E N 0.241 120.336 120.200 -0.177 0.000 2.110 103 E HA -0.169 4.181 4.350 0.000 0.000 0.193 103 E C 2.076 178.571 176.600 -0.175 0.000 0.988 103 E CA 1.471 57.714 56.400 -0.261 0.000 0.804 103 E CB -0.207 29.444 29.700 -0.083 0.000 0.745 103 E HN 0.466 nan 8.360 nan 0.000 0.458 104 E N 0.009 120.213 120.200 0.007 0.000 2.150 104 E HA -0.125 4.225 4.350 0.000 0.000 0.193 104 E C 2.022 178.605 176.600 -0.028 0.000 0.985 104 E CA 0.404 56.865 56.400 0.102 0.000 0.814 104 E CB -0.147 29.745 29.700 0.320 0.000 0.752 104 E HN 0.188 nan 8.360 nan 0.000 0.466 105 L N 1.375 122.458 121.223 -0.233 0.000 2.056 105 L HA -0.130 4.210 4.340 0.000 0.000 0.207 105 L C 2.194 178.747 176.870 -0.527 0.000 1.078 105 L CA 1.636 56.018 54.840 -0.763 0.000 0.749 105 L CB -0.245 41.172 42.059 -1.070 0.000 0.901 105 L HN -0.084 nan 8.230 nan 0.000 0.433 106 R N -0.639 119.552 120.500 -0.516 0.000 2.096 106 R HA -0.195 4.145 4.340 0.000 0.000 0.235 106 R C 2.191 178.359 176.300 -0.220 0.000 1.127 106 R CA 1.383 57.241 56.100 -0.402 0.000 0.968 106 R CB -0.311 29.690 30.300 -0.497 0.000 0.861 106 R HN 0.356 nan 8.270 nan 0.000 0.440 107 E N 0.579 120.675 120.200 -0.174 0.000 2.077 107 E HA -0.178 4.172 4.350 0.000 0.000 0.193 107 E C 1.981 178.550 176.600 -0.051 0.000 0.989 107 E CA 1.298 57.651 56.400 -0.077 0.000 0.800 107 E CB 0.088 29.769 29.700 -0.031 0.000 0.746 107 E HN 0.161 nan 8.360 nan 0.000 0.452 108 Q N -0.192 119.558 119.800 -0.082 0.000 2.020 108 Q HA -0.119 4.221 4.340 0.000 0.000 0.202 108 Q C 2.073 178.054 176.000 -0.031 0.000 0.982 108 Q CA 0.877 56.650 55.803 -0.051 0.000 0.838 108 Q CB -0.463 28.205 28.738 -0.116 0.000 0.899 108 Q HN 0.327 nan 8.270 nan 0.000 0.423 109 L N 0.980 122.162 121.223 -0.068 0.000 2.349 109 L HA -0.096 4.245 4.340 0.000 0.000 0.220 109 L C 2.019 178.965 176.870 0.126 0.000 1.130 109 L CA 1.156 56.028 54.840 0.053 0.000 0.791 109 L CB -0.983 41.099 42.059 0.038 0.000 0.918 109 L HN 0.140 nan 8.230 nan 0.000 0.444 110 S N -0.288 115.443 115.700 0.052 0.000 2.507 110 S HA -0.067 4.403 4.470 0.000 0.000 0.235 110 S C 1.597 176.243 174.600 0.077 0.000 0.988 110 S CA 1.059 59.301 58.200 0.070 0.000 0.944 110 S CB -0.003 63.211 63.200 0.022 0.000 0.762 110 S HN 0.635 nan 8.310 nan 0.000 0.526 111 S N -0.022 115.708 115.700 0.049 0.000 2.754 111 S HA 0.349 4.819 4.470 0.000 0.000 0.247 111 S C -0.100 174.474 174.600 -0.044 0.000 1.031 111 S CA -0.538 57.656 58.200 -0.010 0.000 1.014 111 S CB 0.206 63.384 63.200 -0.036 0.000 0.918 111 S HN 0.032 nan 8.310 nan 0.000 0.519 112 V N 3.296 123.234 119.914 0.041 0.000 2.394 112 V HA 0.425 4.545 4.120 0.000 0.000 0.282 112 V C 1.233 177.210 176.094 -0.195 0.000 1.031 112 V CA 0.087 62.390 62.300 0.005 0.000 0.881 112 V CB 1.397 33.339 31.823 0.198 0.000 0.982 112 V HN 0.635 nan 8.190 nan 0.000 0.451 113 S N 2.427 117.896 115.700 -0.385 0.000 2.492 113 S HA 0.210 4.680 4.470 0.000 0.000 0.218 113 S C 0.566 174.561 174.600 -1.007 0.000 1.016 113 S CA 0.347 58.168 58.200 -0.631 0.000 0.916 113 S CB 0.230 63.209 63.200 -0.369 0.000 0.791 113 S HN 1.118 nan 8.310 nan 0.000 0.513 114 S N 0.300 115.544 115.700 -0.759 0.000 2.597 114 S HA 0.668 5.138 4.470 0.000 0.000 0.274 114 S C -1.304 173.193 174.600 -0.171 0.000 1.132 114 S CA -1.064 56.714 58.200 -0.703 0.000 0.835 114 S CB 0.710 63.670 63.200 -0.401 0.000 1.092 114 S HN 0.873 nan 8.310 nan 0.000 0.457 115 F N -0.782 119.207 119.950 0.064 0.000 2.685 115 F HA 0.899 5.427 4.527 0.000 0.000 0.315 115 F C -1.086 174.869 175.800 0.258 0.000 1.126 115 F CA -1.295 56.828 58.000 0.206 0.000 0.950 115 F CB 0.749 39.946 39.000 0.329 0.000 1.360 115 F HN 0.898 nan 8.300 nan 0.000 0.469 116 E N 1.007 121.565 120.200 0.596 0.000 2.165 116 E HA 0.449 4.799 4.350 0.000 0.000 0.266 116 E C -1.085 175.728 176.600 0.356 0.000 0.889 116 E CA -0.987 55.674 56.400 0.435 0.000 0.756 116 E CB 2.340 32.188 29.700 0.246 0.000 1.131 116 E HN 0.793 nan 8.360 nan 0.000 0.411 117 R N 4.564 125.217 120.500 0.255 0.000 2.248 117 R HA 0.341 4.681 4.340 0.000 0.000 0.328 117 R C -1.186 175.203 176.300 0.148 0.000 1.067 117 R CA -0.346 55.716 56.100 -0.063 0.000 0.924 117 R CB 0.248 30.499 30.300 -0.082 0.000 1.013 117 R HN 0.638 nan 8.270 nan 0.000 0.454 118 F N 0.034 119.900 119.950 -0.140 0.000 2.613 118 F HA 0.441 4.968 4.527 0.000 0.000 0.314 118 F C -0.819 174.786 175.800 -0.325 0.000 1.075 118 F CA -1.330 56.603 58.000 -0.111 0.000 0.945 118 F CB 1.320 40.240 39.000 -0.133 0.000 1.310 118 F HN 0.327 nan 8.300 nan 0.000 0.467 119 E N 2.636 122.563 120.200 -0.455 0.000 2.104 119 E HA 0.122 4.472 4.350 0.000 0.000 0.278 119 E C 0.698 176.925 176.600 -0.622 0.000 1.127 119 E CA 0.006 55.906 56.400 -0.833 0.000 0.897 119 E CB 1.369 30.701 29.700 -0.613 0.000 1.043 119 E HN 0.795 nan 8.360 nan 0.000 0.410 120 I N 3.164 123.192 120.570 -0.904 0.000 2.584 120 I HA -0.027 4.144 4.170 0.000 0.000 0.255 120 I C -0.071 175.493 176.117 -0.922 0.000 1.145 120 I CA 0.823 61.497 61.300 -1.043 0.000 1.462 120 I CB 0.463 37.712 38.000 -1.252 0.000 1.102 120 I HN 0.349 nan 8.210 nan 0.000 0.433 121 F N 1.957 121.679 119.950 -0.379 0.000 2.809 121 F HA 0.408 4.935 4.527 0.000 0.000 0.369 121 F C -2.394 173.259 175.800 -0.245 0.000 1.225 121 F CA -2.151 55.683 58.000 -0.277 0.000 1.201 121 F CB 0.793 39.712 39.000 -0.134 0.000 1.527 121 F HN -0.155 nan 8.300 nan 0.000 0.565 122 P HA -0.102 nan 4.420 nan 0.000 0.258 122 P C 0.850 178.128 177.300 -0.037 0.000 1.172 122 P CA 0.408 63.450 63.100 -0.098 0.000 0.762 122 P CB 0.780 32.425 31.700 -0.093 0.000 0.764 123 K N 4.349 124.777 120.400 0.047 0.000 2.089 123 K HA -0.258 4.062 4.320 0.000 0.000 0.210 123 K C 1.202 177.865 176.600 0.104 0.000 1.048 123 K CA 1.839 58.217 56.287 0.152 0.000 0.926 123 K CB 0.007 32.597 32.500 0.150 0.000 0.714 123 K HN 0.445 nan 8.250 nan 0.000 0.448 124 E N -0.288 119.934 120.200 0.038 0.000 2.152 124 E HA -0.100 4.250 4.350 0.000 0.000 0.192 124 E C 1.856 178.441 176.600 -0.025 0.000 0.983 124 E CA 1.416 57.827 56.400 0.018 0.000 0.818 124 E CB 0.143 29.851 29.700 0.013 0.000 0.758 124 E HN 0.474 nan 8.360 nan 0.000 0.467 125 S N -0.634 115.021 115.700 -0.077 0.000 2.512 125 S HA 0.164 4.635 4.470 0.000 0.000 0.216 125 S C 1.839 176.301 174.600 -0.230 0.000 1.006 125 S CA -0.215 57.918 58.200 -0.112 0.000 0.915 125 S CB 0.609 63.758 63.200 -0.085 0.000 0.824 125 S HN -0.064 nan 8.310 nan 0.000 0.497 126 S N 0.819 116.271 115.700 -0.413 0.000 2.395 126 S HA 0.132 4.603 4.470 0.000 0.000 0.225 126 S C -0.304 173.630 174.600 -1.109 0.000 1.027 126 S CA 0.294 57.944 58.200 -0.917 0.000 0.965 126 S CB -0.266 62.113 63.200 -1.368 0.000 0.812 126 S HN 0.836 nan 8.310 nan 0.000 0.482 127 W N 1.484 122.746 121.300 -0.064 0.000 2.317 127 W HA 0.445 5.105 4.660 0.000 0.000 0.290 127 W C -2.537 173.978 176.519 -0.007 0.000 0.937 127 W CA -1.894 55.427 57.345 -0.040 0.000 1.790 127 W CB -0.028 29.388 29.460 -0.073 0.000 1.847 127 W HN 0.068 nan 8.180 nan 0.000 0.411 128 P HA -0.148 nan 4.420 nan 0.000 0.217 128 P C 0.788 178.092 177.300 0.007 0.000 1.150 128 P CA 1.549 64.668 63.100 0.033 0.000 0.832 128 P CB 0.369 32.065 31.700 -0.007 0.000 0.787 129 N N -0.871 117.821 118.700 -0.012 0.000 2.320 129 N HA 0.056 4.797 4.740 0.000 0.000 0.237 129 N C -0.152 175.011 175.510 -0.577 0.000 1.129 129 N CA 0.242 53.150 53.050 -0.236 0.000 0.854 129 N CB 0.100 38.424 38.487 -0.272 0.000 1.083 129 N HN 0.364 nan 8.380 nan 0.000 0.504 130 H N -0.276 118.746 119.070 -0.079 0.000 2.961 130 H HA 0.273 4.829 4.556 0.000 0.000 0.371 130 H C -0.411 174.853 175.328 -0.106 0.000 1.190 130 H CA -0.631 55.310 56.048 -0.177 0.000 1.138 130 H CB 1.612 31.193 29.762 -0.301 0.000 1.816 130 H HN -0.055 nan 8.280 nan 0.000 0.551 131 N N 0.668 119.355 118.700 -0.022 0.000 2.513 131 N HA 0.078 4.818 4.740 0.000 0.000 0.274 131 N C 0.811 176.291 175.510 -0.050 0.000 1.189 131 N CA 0.252 53.276 53.050 -0.042 0.000 0.975 131 N CB 1.361 39.797 38.487 -0.085 0.000 1.157 131 N HN 0.710 nan 8.380 nan 0.000 0.465 132 T N -2.848 111.682 114.554 -0.040 0.000 3.209 132 T HA 0.091 4.441 4.350 0.000 0.000 0.295 132 T C 0.321 174.987 174.700 -0.056 0.000 0.977 132 T CA -0.506 61.569 62.100 -0.042 0.000 0.922 132 T CB -0.517 68.378 68.868 0.045 0.000 1.152 132 T HN 0.452 nan 8.240 nan 0.000 0.527 133 N N 1.165 119.806 118.700 -0.099 0.000 2.313 133 N HA 0.265 5.005 4.740 0.000 0.000 0.207 133 N C 0.960 176.339 175.510 -0.219 0.000 1.141 133 N CA -0.365 52.618 53.050 -0.112 0.000 0.830 133 N CB -0.220 38.213 38.487 -0.090 0.000 1.008 133 N HN 0.439 nan 8.380 nan 0.000 0.481 134 G N 0.029 108.623 108.800 -0.343 0.000 2.265 134 G HA2 0.334 4.295 3.960 0.000 0.000 0.240 134 G HA3 0.334 4.295 3.960 0.000 0.000 0.240 134 G C -0.606 173.982 174.900 -0.520 0.000 1.270 134 G CA 0.012 44.714 45.100 -0.664 0.000 0.901 134 G HN 0.175 nan 8.290 nan 0.000 0.507 135 V N 1.275 120.905 119.914 -0.473 0.000 3.159 135 V HA 0.884 5.005 4.120 0.000 0.000 0.308 135 V C -0.097 175.946 176.094 -0.085 0.000 1.190 135 V CA -0.424 61.781 62.300 -0.159 0.000 1.037 135 V CB 2.804 34.585 31.823 -0.070 0.000 1.060 135 V HN 1.066 nan 8.190 nan 0.000 0.437 136 T N 1.131 115.776 114.554 0.152 0.000 2.932 136 T HA 0.593 4.943 4.350 0.000 0.000 0.318 136 T C 0.578 175.386 174.700 0.179 0.000 1.265 136 T CA 0.397 62.627 62.100 0.217 0.000 1.036 136 T CB 1.743 70.923 68.868 0.520 0.000 1.209 136 T HN 1.071 nan 8.240 nan 0.000 0.484 137 A N 2.386 125.286 122.820 0.133 0.000 2.121 137 A HA 0.356 4.676 4.320 0.000 0.000 0.218 137 A C 2.328 179.968 177.584 0.093 0.000 1.154 137 A CA 1.688 53.780 52.037 0.090 0.000 0.679 137 A CB -0.809 18.227 19.000 0.060 0.000 0.795 137 A HN 1.148 nan 8.150 nan 0.000 0.458 138 A N -1.701 121.198 122.820 0.132 0.000 2.066 138 A HA 0.018 4.338 4.320 0.000 0.000 0.218 138 A C 1.170 178.798 177.584 0.073 0.000 1.157 138 A CA 1.273 53.366 52.037 0.092 0.000 0.670 138 A CB -0.589 18.464 19.000 0.089 0.000 0.804 138 A HN 0.565 nan 8.150 nan 0.000 0.453 139 c N 1.301 119.955 118.600 0.089 0.000 3.163 139 c HA 0.468 5.038 4.570 0.000 0.000 0.228 139 c C 0.944 175.065 174.090 0.052 0.000 1.593 139 c CA -0.725 55.602 56.329 -0.003 0.000 1.489 139 c CB -1.615 40.805 42.510 -0.151 0.000 2.294 139 c HN 0.573 nan 8.230 nan 0.000 0.508 140 S N -0.165 115.577 115.700 0.070 0.000 2.617 140 S HA 0.510 4.980 4.470 0.000 0.000 0.269 140 S C -0.697 173.993 174.600 0.149 0.000 1.292 140 S CA -0.047 58.210 58.200 0.094 0.000 1.010 140 S CB 1.043 64.283 63.200 0.066 0.000 0.944 140 S HN 0.764 nan 8.310 nan 0.000 0.536 141 H N 0.152 119.232 119.070 0.018 0.000 2.966 141 H HA 0.213 4.769 4.556 0.000 0.000 0.347 141 H C -0.858 174.479 175.328 0.014 0.000 1.048 141 H CA -0.223 55.834 56.048 0.014 0.000 1.295 141 H CB 0.866 30.639 29.762 0.017 0.000 1.744 141 H HN 1.031 nan 8.280 nan 0.000 0.513 142 E N 2.913 122.910 120.200 -0.338 0.000 2.416 142 E HA -0.216 4.134 4.350 0.000 0.000 0.249 142 E C 0.796 177.334 176.600 -0.104 0.000 1.124 142 E CA 0.713 56.956 56.400 -0.262 0.000 0.732 142 E CB -1.405 28.105 29.700 -0.316 0.000 1.286 142 E HN 1.121 nan 8.360 nan 0.000 0.394 143 G N 0.134 108.902 108.800 -0.053 0.000 2.166 143 G HA2 -0.378 3.582 3.960 0.000 0.000 0.260 143 G HA3 -0.378 3.582 3.960 0.000 0.000 0.260 143 G C 0.077 174.974 174.900 -0.006 0.000 0.986 143 G CA 1.240 46.328 45.100 -0.021 0.000 0.683 143 G HN 0.304 nan 8.290 nan 0.000 0.527 144 K N 0.090 120.493 120.400 0.005 0.000 2.375 144 K HA 0.573 4.893 4.320 0.000 0.000 0.249 144 K C -0.056 176.572 176.600 0.047 0.000 0.942 144 K CA -0.709 55.590 56.287 0.019 0.000 0.806 144 K CB 1.806 34.314 32.500 0.013 0.000 1.227 144 K HN 0.063 nan 8.250 nan 0.000 0.430 145 S N 1.184 116.909 115.700 0.042 0.000 2.546 145 S HA 0.080 4.550 4.470 0.000 0.000 0.290 145 S C -0.045 174.605 174.600 0.084 0.000 1.290 145 S CA 0.027 58.264 58.200 0.062 0.000 1.069 145 S CB 0.563 63.785 63.200 0.037 0.000 0.846 145 S HN 0.576 nan 8.310 nan 0.000 0.495 146 S N 1.311 117.086 115.700 0.125 0.000 3.144 146 S HA 0.890 5.360 4.470 0.000 0.000 0.325 146 S C -1.734 173.026 174.600 0.267 0.000 1.161 146 S CA -0.559 57.736 58.200 0.159 0.000 0.920 146 S CB 0.758 64.048 63.200 0.150 0.000 1.340 146 S HN 0.517 nan 8.310 nan 0.000 0.681 147 F N -0.126 119.826 119.950 0.002 0.000 2.779 147 F HA 0.574 5.102 4.527 0.000 0.000 0.316 147 F C -1.707 174.066 175.800 -0.045 0.000 1.164 147 F CA -1.201 56.778 58.000 -0.035 0.000 0.924 147 F CB 0.521 39.578 39.000 0.095 0.000 1.348 147 F HN 0.628 nan 8.300 nan 0.000 0.467 148 Y N 3.359 123.265 120.300 -0.657 0.000 2.712 148 Y HA 0.139 4.689 4.550 0.000 0.000 0.333 148 Y C 1.580 177.398 175.900 -0.137 0.000 1.225 148 Y CA 0.043 57.882 58.100 -0.434 0.000 1.499 148 Y CB 0.307 38.392 38.460 -0.624 0.000 1.288 148 Y HN 0.286 nan 8.280 nan 0.000 0.575 149 R N 1.400 121.938 120.500 0.063 0.000 2.189 149 R HA -0.063 4.277 4.340 0.000 0.000 0.218 149 R C 0.466 176.787 176.300 0.035 0.000 1.074 149 R CA 0.724 56.836 56.100 0.020 0.000 0.991 149 R CB -0.217 30.034 30.300 -0.082 0.000 0.883 149 R HN 0.651 nan 8.270 nan 0.000 0.457 150 N N 0.060 118.788 118.700 0.047 0.000 2.236 150 N HA 0.151 4.891 4.740 0.000 0.000 0.196 150 N C 0.275 175.860 175.510 0.125 0.000 1.114 150 N CA 0.203 53.304 53.050 0.085 0.000 0.859 150 N CB 0.896 39.372 38.487 -0.018 0.000 0.982 150 N HN 0.112 nan 8.380 nan 0.000 0.493 151 L N 0.128 121.442 121.223 0.151 0.000 2.279 151 L HA 0.566 4.906 4.340 0.000 0.000 0.262 151 L C -0.626 176.464 176.870 0.366 0.000 1.019 151 L CA -0.761 54.197 54.840 0.197 0.000 0.823 151 L CB 2.421 44.565 42.059 0.140 0.000 1.358 151 L HN -0.216 nan 8.230 nan 0.000 0.432 152 L N 0.797 122.202 121.223 0.303 0.000 2.406 152 L HA 0.344 4.684 4.340 0.000 0.000 0.272 152 L C -1.491 175.440 176.870 0.102 0.000 0.980 152 L CA -0.375 54.597 54.840 0.221 0.000 0.831 152 L CB 2.330 44.416 42.059 0.045 0.000 1.253 152 L HN 0.612 nan 8.230 nan 0.000 0.406 153 W N 6.974 128.109 121.300 -0.274 0.000 2.433 153 W HA 0.325 4.985 4.660 0.000 0.000 0.331 153 W C -0.979 175.349 176.519 -0.319 0.000 1.110 153 W CA -0.788 56.291 57.345 -0.443 0.000 1.450 153 W CB 0.285 29.184 29.460 -0.935 0.000 1.348 153 W HN 0.311 nan 8.180 nan 0.000 0.415 154 L N 6.774 128.057 121.223 0.100 0.000 2.349 154 L HA 0.412 4.752 4.340 0.000 0.000 0.275 154 L C 1.028 178.038 176.870 0.233 0.000 1.115 154 L CA 0.009 54.827 54.840 -0.036 0.000 0.820 154 L CB 0.918 42.763 42.059 -0.357 0.000 1.135 154 L HN 0.351 nan 8.230 nan 0.000 0.445 155 T N -2.142 112.463 114.554 0.084 0.000 2.778 155 T HA 0.282 4.632 4.350 0.000 0.000 0.293 155 T C -0.497 174.271 174.700 0.113 0.000 1.144 155 T CA -0.952 61.224 62.100 0.127 0.000 1.010 155 T CB 1.813 70.576 68.868 -0.173 0.000 1.325 155 T HN 0.526 nan 8.240 nan 0.000 0.515 156 E N 0.999 121.290 120.200 0.152 0.000 2.442 156 E HA 0.064 4.414 4.350 0.000 0.000 0.262 156 E C -0.821 175.761 176.600 -0.030 0.000 1.004 156 E CA 0.105 56.573 56.400 0.114 0.000 0.928 156 E CB 0.577 30.330 29.700 0.089 0.000 0.937 156 E HN 0.716 nan 8.360 nan 0.000 0.446 157 K N 3.743 124.099 120.400 -0.073 0.000 2.502 157 K HA 0.134 4.454 4.320 0.000 0.000 0.254 157 K C -0.863 175.691 176.600 -0.076 0.000 0.947 157 K CA -0.285 55.945 56.287 -0.095 0.000 0.834 157 K CB 0.443 32.858 32.500 -0.143 0.000 1.112 157 K HN 0.619 nan 8.250 nan 0.000 0.427 158 E N 2.500 122.665 120.200 -0.059 0.000 2.389 158 E HA -0.238 4.112 4.350 0.000 0.000 0.243 158 E C 0.406 176.986 176.600 -0.033 0.000 1.154 158 E CA 0.660 57.032 56.400 -0.045 0.000 0.723 158 E CB -1.461 28.210 29.700 -0.048 0.000 1.261 158 E HN 1.175 nan 8.360 nan 0.000 0.390 159 G N -0.521 108.263 108.800 -0.025 0.000 2.168 159 G HA2 -0.369 3.591 3.960 0.000 0.000 0.263 159 G HA3 -0.369 3.591 3.960 0.000 0.000 0.263 159 G C 0.081 174.989 174.900 0.013 0.000 0.977 159 G CA 0.612 45.708 45.100 -0.007 0.000 0.659 159 G HN 0.723 nan 8.290 nan 0.000 0.533 160 S N -1.213 114.492 115.700 0.008 0.000 2.541 160 S HA 0.690 5.160 4.470 0.000 0.000 0.280 160 S C -1.095 173.540 174.600 0.057 0.000 1.112 160 S CA -0.586 57.633 58.200 0.032 0.000 0.925 160 S CB 1.631 64.825 63.200 -0.011 0.000 1.067 160 S HN 0.940 nan 8.310 nan 0.000 0.479 161 Y N 4.504 124.809 120.300 0.008 0.000 2.681 161 Y HA 0.437 4.987 4.550 0.000 0.000 0.347 161 Y C -2.614 173.351 175.900 0.109 0.000 1.029 161 Y CA -2.077 56.074 58.100 0.085 0.000 1.279 161 Y CB 1.066 39.631 38.460 0.174 0.000 1.096 161 Y HN 0.506 nan 8.280 nan 0.000 0.580 162 P HA -0.008 nan 4.420 nan 0.000 0.269 162 P C -1.001 176.496 177.300 0.329 0.000 1.215 162 P CA -0.253 62.932 63.100 0.142 0.000 0.780 162 P CB 0.674 32.355 31.700 -0.031 0.000 0.898 163 K N 2.962 123.501 120.400 0.232 0.000 2.412 163 K HA 0.135 4.455 4.320 0.000 0.000 0.284 163 K C -0.348 176.369 176.600 0.196 0.000 1.046 163 K CA -0.347 56.062 56.287 0.203 0.000 0.999 163 K CB -0.412 32.174 32.500 0.143 0.000 0.941 163 K HN 0.294 nan 8.250 nan 0.000 0.474 164 L N 1.963 123.290 121.223 0.174 0.000 2.360 164 L HA 0.607 4.947 4.340 0.000 0.000 0.271 164 L C -0.698 176.235 176.870 0.106 0.000 1.057 164 L CA -0.277 54.648 54.840 0.141 0.000 0.803 164 L CB 1.269 43.336 42.059 0.014 0.000 1.207 164 L HN 0.597 nan 8.230 nan 0.000 0.445 165 K N 1.947 122.414 120.400 0.111 0.000 2.619 165 K HA 0.473 4.793 4.320 0.000 0.000 0.251 165 K C -1.774 174.873 176.600 0.079 0.000 0.987 165 K CA -0.457 55.891 56.287 0.101 0.000 0.844 165 K CB 1.053 33.606 32.500 0.088 0.000 1.237 165 K HN 0.863 nan 8.250 nan 0.000 0.447 166 N N 1.119 119.877 118.700 0.097 0.000 2.242 166 N HA 0.434 5.174 4.740 0.000 0.000 0.292 166 N C -1.779 173.894 175.510 0.272 0.000 1.125 166 N CA -0.272 52.803 53.050 0.041 0.000 0.783 166 N CB 2.342 40.607 38.487 -0.370 0.000 1.558 166 N HN 0.678 nan 8.380 nan 0.000 0.472 167 S N 0.615 116.529 115.700 0.357 0.000 2.595 167 S HA 0.640 5.110 4.470 0.000 0.000 0.281 167 S C -1.578 173.289 174.600 0.444 0.000 1.117 167 S CA -0.726 57.724 58.200 0.416 0.000 0.873 167 S CB 2.204 65.527 63.200 0.205 0.000 1.108 167 S HN 0.501 nan 8.310 nan 0.000 0.477 168 Y N 0.889 121.294 120.300 0.176 0.000 2.386 168 Y HA 0.627 5.177 4.550 0.000 0.000 0.334 168 Y C -1.646 174.267 175.900 0.021 0.000 1.002 168 Y CA -1.080 57.013 58.100 -0.010 0.000 1.068 168 Y CB 1.475 39.778 38.460 -0.262 0.000 1.203 168 Y HN 0.686 nan 8.280 nan 0.000 0.443 169 V N 6.267 125.760 119.914 -0.702 0.000 2.383 169 V HA 0.196 4.316 4.120 0.000 0.000 0.275 169 V C -0.082 175.385 176.094 -1.045 0.000 1.036 169 V CA -0.850 61.082 62.300 -0.614 0.000 0.889 169 V CB 1.051 32.697 31.823 -0.293 0.000 0.985 169 V HN 0.774 nan 8.190 nan 0.000 0.459 170 N N 4.887 123.181 118.700 -0.678 0.000 2.399 170 N HA 0.147 4.887 4.740 0.000 0.000 0.259 170 N C 0.292 175.677 175.510 -0.207 0.000 1.160 170 N CA 0.177 52.991 53.050 -0.394 0.000 0.946 170 N CB 0.448 38.894 38.487 -0.068 0.000 1.156 170 N HN 0.631 nan 8.380 nan 0.000 0.489 171 K N 2.598 122.896 120.400 -0.170 0.000 2.537 171 K HA 0.194 4.514 4.320 0.000 0.000 0.206 171 K C 0.632 177.184 176.600 -0.079 0.000 1.041 171 K CA -0.344 55.880 56.287 -0.105 0.000 1.090 171 K CB 0.743 33.183 32.500 -0.100 0.000 0.833 171 K HN 0.276 nan 8.250 nan 0.000 0.493 172 K N -0.045 120.310 120.400 -0.074 0.000 2.418 172 K HA 0.030 4.350 4.320 0.000 0.000 0.195 172 K C 1.143 177.717 176.600 -0.044 0.000 1.035 172 K CA 0.807 57.038 56.287 -0.093 0.000 1.003 172 K CB 0.338 32.760 32.500 -0.130 0.000 0.793 172 K HN 0.445 nan 8.250 nan 0.000 0.494 173 G N 1.791 110.578 108.800 -0.022 0.000 2.148 173 G HA2 -0.303 3.657 3.960 0.000 0.000 0.254 173 G HA3 -0.303 3.657 3.960 0.000 0.000 0.254 173 G C -0.026 174.883 174.900 0.014 0.000 0.981 173 G CA 0.833 45.929 45.100 -0.006 0.000 0.670 173 G HN 0.354 nan 8.290 nan 0.000 0.528 174 K N -0.655 119.763 120.400 0.030 0.000 2.548 174 K HA 0.444 4.764 4.320 0.000 0.000 0.282 174 K C -0.427 176.229 176.600 0.094 0.000 1.006 174 K CA -1.010 55.312 56.287 0.058 0.000 0.892 174 K CB 1.601 34.139 32.500 0.064 0.000 1.499 174 K HN 0.184 nan 8.250 nan 0.000 0.433 175 E N 0.879 121.146 120.200 0.113 0.000 2.392 175 E HA 0.144 4.494 4.350 0.000 0.000 0.264 175 E C -0.906 175.815 176.600 0.201 0.000 1.024 175 E CA -0.173 56.316 56.400 0.149 0.000 0.903 175 E CB 0.969 30.757 29.700 0.147 0.000 0.963 175 E HN 0.055 nan 8.360 nan 0.000 0.432 176 V N 4.497 124.556 119.914 0.242 0.000 2.350 176 V HA 0.111 4.231 4.120 0.000 0.000 0.285 176 V C -0.568 175.705 176.094 0.299 0.000 1.014 176 V CA -0.762 61.727 62.300 0.315 0.000 0.831 176 V CB 1.211 33.285 31.823 0.418 0.000 1.000 176 V HN 0.471 nan 8.190 nan 0.000 0.433 177 L N 8.020 129.419 121.223 0.295 0.000 2.369 177 L HA 0.478 4.818 4.340 0.000 0.000 0.279 177 L C -0.317 176.738 176.870 0.307 0.000 1.108 177 L CA 0.706 55.722 54.840 0.294 0.000 0.852 177 L CB 0.930 43.104 42.059 0.192 0.000 1.169 177 L HN 0.415 nan 8.230 nan 0.000 0.452 178 V N 6.739 126.865 119.914 0.353 0.000 2.417 178 V HA 0.505 4.626 4.120 0.000 0.000 0.291 178 V C -0.056 176.338 176.094 0.501 0.000 1.024 178 V CA -0.523 62.000 62.300 0.372 0.000 0.861 178 V CB 1.490 33.570 31.823 0.429 0.000 0.985 178 V HN 0.637 nan 8.190 nan 0.000 0.436 179 L N 4.747 126.210 121.223 0.400 0.000 2.333 179 L HA 0.873 5.213 4.340 0.000 0.000 0.269 179 L C -0.557 176.559 176.870 0.410 0.000 1.010 179 L CA -0.065 54.957 54.840 0.302 0.000 0.818 179 L CB 1.906 44.032 42.059 0.112 0.000 1.306 179 L HN 0.892 nan 8.230 nan 0.000 0.430 180 W N 0.422 121.775 121.300 0.089 0.000 2.937 180 W HA 0.857 5.517 4.660 0.000 0.000 0.360 180 W C -0.871 175.628 176.519 -0.034 0.000 1.215 180 W CA -0.998 56.358 57.345 0.018 0.000 1.183 180 W CB 0.878 30.400 29.460 0.102 0.000 1.458 180 W HN 0.658 nan 8.180 nan 0.000 0.574 181 G N 0.741 109.580 108.800 0.065 0.000 2.733 181 G HA2 0.771 4.731 3.960 0.000 0.000 0.288 181 G HA3 0.771 4.731 3.960 0.000 0.000 0.288 181 G C -2.152 172.656 174.900 -0.154 0.000 1.373 181 G CA -1.104 43.866 45.100 -0.217 0.000 0.895 181 G HN 0.533 nan 8.290 nan 0.000 0.479 182 I N 0.953 121.366 120.570 -0.262 0.000 2.478 182 I HA 0.262 4.432 4.170 0.000 0.000 0.287 182 I C -0.533 175.351 176.117 -0.388 0.000 1.042 182 I CA -0.607 60.507 61.300 -0.311 0.000 1.067 182 I CB 1.550 39.400 38.000 -0.251 0.000 1.233 182 I HN 0.625 nan 8.210 nan 0.000 0.431 183 H N 6.408 125.154 119.070 -0.541 0.000 2.525 183 H HA 0.329 4.885 4.556 0.000 0.000 0.339 183 H C -0.937 174.112 175.328 -0.466 0.000 1.109 183 H CA -0.265 55.513 56.048 -0.449 0.000 1.352 183 H CB 0.951 30.514 29.762 -0.331 0.000 1.461 183 H HN 0.488 nan 8.280 nan 0.000 0.533 184 H N 5.784 124.543 119.070 -0.517 0.000 2.786 184 H HA 0.214 4.770 4.556 0.000 0.000 0.284 184 H C -2.434 172.629 175.328 -0.441 0.000 1.104 184 H CA -1.772 54.065 56.048 -0.351 0.000 1.339 184 H CB 1.335 31.028 29.762 -0.115 0.000 1.427 184 H HN 0.541 nan 8.280 nan 0.000 0.497 185 P HA -0.023 nan 4.420 nan 0.000 0.269 185 P C -1.638 175.692 177.300 0.050 0.000 1.217 185 P CA -0.974 62.085 63.100 -0.069 0.000 0.783 185 P CB 0.939 32.691 31.700 0.088 0.000 0.898 186 P HA -0.042 nan 4.420 nan 0.000 0.230 186 P C -0.375 176.966 177.300 0.069 0.000 1.168 186 P CA 1.262 64.414 63.100 0.087 0.000 0.793 186 P CB 0.336 32.097 31.700 0.101 0.000 0.851 187 N N -1.509 117.235 118.700 0.073 0.000 2.494 187 N HA 0.067 4.807 4.740 0.000 0.000 0.270 187 N C 0.636 176.183 175.510 0.062 0.000 1.285 187 N CA -0.384 52.702 53.050 0.059 0.000 0.812 187 N CB 1.050 39.567 38.487 0.051 0.000 1.557 187 N HN -0.271 nan 8.380 nan 0.000 0.487 188 S N 0.192 115.922 115.700 0.051 0.000 2.400 188 S HA -0.255 4.215 4.470 0.000 0.000 0.232 188 S C 1.586 176.215 174.600 0.050 0.000 1.025 188 S CA 1.166 59.397 58.200 0.051 0.000 0.993 188 S CB -0.314 62.910 63.200 0.040 0.000 0.808 188 S HN 0.710 nan 8.310 nan 0.000 0.478 189 K N 1.381 121.806 120.400 0.043 0.000 2.026 189 K HA -0.172 4.148 4.320 0.000 0.000 0.208 189 K C 2.397 179.018 176.600 0.035 0.000 1.048 189 K CA 1.681 57.988 56.287 0.033 0.000 0.929 189 K CB -0.318 32.198 32.500 0.027 0.000 0.713 189 K HN 0.609 nan 8.250 nan 0.000 0.439 190 E N 0.243 120.475 120.200 0.053 0.000 2.077 190 E HA -0.293 4.057 4.350 0.000 0.000 0.193 190 E C 2.128 178.767 176.600 0.066 0.000 0.989 190 E CA 1.474 57.910 56.400 0.060 0.000 0.800 190 E CB -0.041 29.728 29.700 0.115 0.000 0.746 190 E HN 0.275 nan 8.360 nan 0.000 0.452 191 Q N 0.941 120.812 119.800 0.118 0.000 2.112 191 Q HA -0.288 4.052 4.340 0.000 0.000 0.206 191 Q C 1.993 178.070 176.000 0.128 0.000 0.987 191 Q CA 2.449 58.370 55.803 0.195 0.000 0.858 191 Q CB -0.265 28.562 28.738 0.148 0.000 0.905 191 Q HN 0.411 nan 8.270 nan 0.000 0.420 192 Q N -0.893 118.944 119.800 0.062 0.000 2.049 192 Q HA -0.130 4.210 4.340 0.000 0.000 0.198 192 Q C 1.639 177.633 176.000 -0.011 0.000 0.971 192 Q CA 1.444 57.267 55.803 0.034 0.000 0.833 192 Q CB -0.077 28.678 28.738 0.028 0.000 0.896 192 Q HN 0.453 nan 8.270 nan 0.000 0.434 193 N N 0.298 118.977 118.700 -0.036 0.000 2.166 193 N HA -0.134 4.607 4.740 0.000 0.000 0.186 193 N C 1.744 177.163 175.510 -0.152 0.000 1.019 193 N CA 1.129 54.134 53.050 -0.074 0.000 0.856 193 N CB -0.098 38.347 38.487 -0.071 0.000 0.993 193 N HN 0.311 nan 8.380 nan 0.000 0.426 194 L N -1.327 119.736 121.223 -0.268 0.000 2.127 194 L HA -0.020 4.320 4.340 0.000 0.000 0.203 194 L C 0.995 177.472 176.870 -0.655 0.000 1.080 194 L CA 0.903 55.387 54.840 -0.594 0.000 0.768 194 L CB -0.158 41.323 42.059 -0.963 0.000 0.924 194 L HN 0.152 nan 8.230 nan 0.000 0.444 195 Y N -2.273 118.053 120.300 0.042 0.000 2.527 195 Y HA 0.166 4.716 4.550 0.000 0.000 0.247 195 Y C 1.265 177.146 175.900 -0.031 0.000 1.138 195 Y CA -0.544 57.532 58.100 -0.040 0.000 1.228 195 Y CB 0.502 38.794 38.460 -0.279 0.000 1.252 195 Y HN -0.013 nan 8.280 nan 0.000 0.531 196 Q N -0.496 119.361 119.800 0.096 0.000 2.234 196 Q HA -0.309 4.031 4.340 0.000 0.000 0.178 196 Q C -0.505 175.533 176.000 0.064 0.000 2.907 196 Q CA 1.926 57.776 55.803 0.078 0.000 0.208 196 Q CB -1.701 27.101 28.738 0.107 0.000 0.209 196 Q HN 0.643 nan 8.270 nan 0.000 0.389 197 N N 2.044 120.774 118.700 0.050 0.000 2.452 197 N HA 0.131 4.871 4.740 0.000 0.000 0.266 197 N C 1.024 176.549 175.510 0.025 0.000 1.175 197 N CA 0.322 53.387 53.050 0.025 0.000 0.945 197 N CB 0.584 39.063 38.487 -0.013 0.000 1.063 197 N HN 0.299 nan 8.380 nan 0.000 0.472 198 E N 2.464 122.684 120.200 0.033 0.000 2.106 198 E HA -0.121 4.229 4.350 0.000 0.000 0.192 198 E C -0.271 176.346 176.600 0.028 0.000 0.984 198 E CA 0.798 57.219 56.400 0.036 0.000 0.806 198 E CB 0.290 30.011 29.700 0.034 0.000 0.750 198 E HN 0.499 nan 8.360 nan 0.000 0.458 199 N N 0.765 119.482 118.700 0.029 0.000 2.898 199 N HA 0.259 4.999 4.740 0.000 0.000 0.245 199 N C -1.192 174.350 175.510 0.052 0.000 1.185 199 N CA -0.026 53.047 53.050 0.038 0.000 0.879 199 N CB 1.499 40.013 38.487 0.043 0.000 1.157 199 N HN 0.094 nan 8.380 nan 0.000 0.503 200 A N 1.528 124.349 122.820 0.002 0.000 2.256 200 A HA 0.793 5.113 4.320 0.000 0.000 0.318 200 A C -0.822 176.788 177.584 0.043 0.000 1.103 200 A CA -0.363 51.643 52.037 -0.052 0.000 0.860 200 A CB 0.691 19.539 19.000 -0.252 0.000 1.182 200 A HN 0.545 nan 8.150 nan 0.000 0.501 201 Y N -2.917 117.327 120.300 -0.093 0.000 2.592 201 Y HA 0.653 5.203 4.550 0.000 0.000 0.334 201 Y C -1.471 174.409 175.900 -0.034 0.000 1.136 201 Y CA -1.364 56.710 58.100 -0.044 0.000 1.042 201 Y CB 0.783 39.231 38.460 -0.020 0.000 1.325 201 Y HN 0.472 nan 8.280 nan 0.000 0.457 202 V N 2.208 122.154 119.914 0.053 0.000 2.656 202 V HA 0.707 4.827 4.120 0.000 0.000 0.307 202 V C -0.728 175.544 176.094 0.296 0.000 1.051 202 V CA -0.583 61.724 62.300 0.012 0.000 0.893 202 V CB 1.702 33.510 31.823 -0.026 0.000 0.999 202 V HN 0.876 nan 8.190 nan 0.000 0.426 203 S N 3.131 118.945 115.700 0.190 0.000 2.521 203 S HA 0.838 5.308 4.470 0.000 0.000 0.295 203 S C -1.209 173.377 174.600 -0.023 0.000 1.098 203 S CA -0.428 57.873 58.200 0.167 0.000 0.999 203 S CB 1.627 64.937 63.200 0.183 0.000 1.034 203 S HN 0.520 nan 8.310 nan 0.000 0.483 204 V N 5.210 125.095 119.914 -0.048 0.000 2.525 204 V HA 0.731 4.851 4.120 0.000 0.000 0.299 204 V C -0.461 175.577 176.094 -0.094 0.000 1.034 204 V CA -0.593 61.477 62.300 -0.383 0.000 0.863 204 V CB 1.406 32.810 31.823 -0.698 0.000 0.999 204 V HN 0.891 nan 8.190 nan 0.000 0.423 205 V N 1.813 121.639 119.914 -0.146 0.000 3.049 205 V HA 1.042 5.163 4.120 0.000 0.000 0.309 205 V C -0.340 175.765 176.094 0.019 0.000 1.148 205 V CA -0.021 62.285 62.300 0.011 0.000 0.990 205 V CB 2.001 33.812 31.823 -0.020 0.000 1.039 205 V HN 0.976 nan 8.190 nan 0.000 0.430 206 T N -0.929 113.681 114.554 0.093 0.000 2.618 206 T HA 0.456 4.807 4.350 0.000 0.000 0.286 206 T C 0.801 175.542 174.700 0.067 0.000 1.027 206 T CA 0.249 62.397 62.100 0.079 0.000 1.063 206 T CB 1.098 70.037 68.868 0.118 0.000 1.440 206 T HN 0.684 nan 8.240 nan 0.000 0.505 207 S N 0.846 116.583 115.700 0.062 0.000 2.428 207 S HA 0.019 4.489 4.470 0.000 0.000 0.230 207 S C 1.425 176.055 174.600 0.050 0.000 1.014 207 S CA 1.234 59.460 58.200 0.044 0.000 0.957 207 S CB -0.708 62.514 63.200 0.037 0.000 0.784 207 S HN 0.842 nan 8.310 nan 0.000 0.499 208 N N -1.421 117.330 118.700 0.084 0.000 2.160 208 N HA 0.133 4.873 4.740 0.000 0.000 0.226 208 N C -0.529 175.055 175.510 0.124 0.000 1.256 208 N CA -0.346 52.754 53.050 0.083 0.000 0.890 208 N CB 0.331 38.870 38.487 0.087 0.000 1.116 208 N HN 0.268 nan 8.380 nan 0.000 0.517 209 Y N 1.422 121.727 120.300 0.007 0.000 2.462 209 Y HA 0.520 5.070 4.550 0.000 0.000 0.346 209 Y C -1.493 174.394 175.900 -0.022 0.000 0.976 209 Y CA -1.085 57.019 58.100 0.006 0.000 1.044 209 Y CB 1.882 40.365 38.460 0.039 0.000 1.230 209 Y HN 0.080 nan 8.280 nan 0.000 0.455 210 N N 4.435 122.779 118.700 -0.593 0.000 2.812 210 N HA 0.266 5.006 4.740 0.000 0.000 0.262 210 N C -2.106 173.107 175.510 -0.494 0.000 1.241 210 N CA -0.529 52.304 53.050 -0.363 0.000 0.854 210 N CB 0.883 39.247 38.487 -0.204 0.000 1.506 210 N HN 0.841 nan 8.380 nan 0.000 0.576 211 R N 1.973 122.225 120.500 -0.414 0.000 2.698 211 R HA 0.560 4.900 4.340 0.000 0.000 0.275 211 R C -1.362 174.667 176.300 -0.453 0.000 1.001 211 R CA -0.757 55.055 56.100 -0.480 0.000 0.896 211 R CB 1.642 31.602 30.300 -0.567 0.000 1.218 211 R HN 0.494 nan 8.270 nan 0.000 0.462 212 R N 3.498 123.654 120.500 -0.573 0.000 2.637 212 R HA 0.454 4.794 4.340 0.000 0.000 0.291 212 R C -1.546 174.401 176.300 -0.587 0.000 0.963 212 R CA -0.422 55.467 56.100 -0.352 0.000 0.901 212 R CB 0.970 31.168 30.300 -0.171 0.000 1.160 212 R HN 0.405 nan 8.270 nan 0.000 0.457 213 F N 0.720 120.676 119.950 0.010 0.000 2.529 213 F HA 0.385 4.912 4.527 0.000 0.000 0.320 213 F C -0.031 175.790 175.800 0.035 0.000 1.118 213 F CA -0.658 57.343 58.000 0.002 0.000 0.915 213 F CB 2.583 41.553 39.000 -0.050 0.000 1.161 213 F HN 0.255 nan 8.300 nan 0.000 0.445 214 T N 3.750 118.431 114.554 0.210 0.000 2.792 214 T HA 0.445 4.795 4.350 0.000 0.000 0.280 214 T C -2.711 172.101 174.700 0.187 0.000 0.990 214 T CA -1.615 60.576 62.100 0.150 0.000 0.960 214 T CB 1.657 70.583 68.868 0.097 0.000 0.939 214 T HN 0.140 nan 8.240 nan 0.000 0.439 215 P HA 0.184 nan 4.420 nan 0.000 0.267 215 P C -0.552 176.883 177.300 0.225 0.000 1.205 215 P CA -0.168 63.004 63.100 0.120 0.000 0.765 215 P CB 0.444 32.109 31.700 -0.058 0.000 0.828 216 E N 3.163 123.592 120.200 0.381 0.000 2.102 216 E HA 0.321 4.672 4.350 0.000 0.000 0.263 216 E C -0.318 176.347 176.600 0.108 0.000 0.894 216 E CA -0.436 56.037 56.400 0.122 0.000 0.746 216 E CB 0.910 30.592 29.700 -0.029 0.000 1.129 216 E HN 0.398 nan 8.360 nan 0.000 0.416 217 I N 2.827 123.444 120.570 0.078 0.000 2.315 217 I HA 0.548 4.718 4.170 0.000 0.000 0.291 217 I C 0.048 176.190 176.117 0.042 0.000 1.006 217 I CA -0.194 61.143 61.300 0.062 0.000 1.265 217 I CB 1.126 39.160 38.000 0.058 0.000 1.387 217 I HN 0.523 nan 8.210 nan 0.000 0.475 218 A N 5.211 128.055 122.820 0.039 0.000 2.597 218 A HA 0.429 4.749 4.320 0.000 0.000 0.292 218 A C -1.065 176.540 177.584 0.035 0.000 1.057 218 A CA -0.784 51.271 52.037 0.030 0.000 0.674 218 A CB 1.006 20.017 19.000 0.018 0.000 1.278 218 A HN 0.634 nan 8.150 nan 0.000 0.416 219 E N 0.634 120.853 120.200 0.032 0.000 2.360 219 E HA 0.460 4.810 4.350 0.000 0.000 0.269 219 E C -0.287 176.331 176.600 0.029 0.000 1.022 219 E CA 0.071 56.492 56.400 0.034 0.000 0.887 219 E CB 0.706 30.423 29.700 0.028 0.000 0.990 219 E HN 0.483 nan 8.360 nan 0.000 0.426 220 R N 2.818 123.337 120.500 0.033 0.000 2.774 220 R HA 0.416 4.756 4.340 0.000 0.000 0.272 220 R C -2.604 173.710 176.300 0.023 0.000 1.000 220 R CA -2.029 54.086 56.100 0.026 0.000 0.906 220 R CB 0.755 31.072 30.300 0.029 0.000 1.227 220 R HN 0.338 nan 8.270 nan 0.000 0.468 221 P HA 0.040 nan 4.420 nan 0.000 0.269 221 P C -0.954 176.352 177.300 0.010 0.000 1.215 221 P CA -0.165 62.943 63.100 0.013 0.000 0.780 221 P CB 0.539 32.245 31.700 0.010 0.000 0.898 222 K N 1.022 121.426 120.400 0.006 0.000 2.234 222 K HA 0.390 4.710 4.320 0.000 0.000 0.282 222 K C -0.835 175.758 176.600 -0.013 0.000 1.039 222 K CA -0.520 55.765 56.287 -0.003 0.000 0.928 222 K CB 0.761 33.261 32.500 0.000 0.000 1.039 222 K HN 0.156 nan 8.250 nan 0.000 0.470 223 V N 4.286 124.180 119.914 -0.032 0.000 2.487 223 V HA 0.287 4.408 4.120 0.000 0.000 0.298 223 V C 0.286 176.344 176.094 -0.060 0.000 1.028 223 V CA -0.900 61.379 62.300 -0.034 0.000 0.860 223 V CB 1.299 33.105 31.823 -0.028 0.000 0.991 223 V HN 0.847 nan 8.190 nan 0.000 0.427 224 R N 3.126 123.604 120.500 -0.038 0.000 3.416 224 R HA -0.168 4.172 4.340 0.000 0.000 0.263 224 R C 0.394 176.667 176.300 -0.046 0.000 1.053 224 R CA 0.824 56.902 56.100 -0.038 0.000 0.705 224 R CB -1.240 29.031 30.300 -0.048 0.000 1.124 224 R HN 1.224 nan 8.270 nan 0.000 0.444 225 D N -0.618 119.764 120.400 -0.030 0.000 2.692 225 D HA -0.227 4.413 4.640 0.000 0.000 0.233 225 D C -0.771 175.514 176.300 -0.024 0.000 1.172 225 D CA 1.329 55.319 54.000 -0.017 0.000 0.636 225 D CB -0.266 40.533 40.800 -0.001 0.000 1.028 225 D HN 0.397 nan 8.370 nan 0.000 0.419 226 Q N -0.774 118.989 119.800 -0.063 0.000 2.323 226 Q HA 0.654 4.995 4.340 0.000 0.000 0.271 226 Q C 0.484 176.466 176.000 -0.028 0.000 1.048 226 Q CA -0.165 55.591 55.803 -0.078 0.000 0.792 226 Q CB 1.932 30.466 28.738 -0.339 0.000 1.280 226 Q HN 0.246 nan 8.270 nan 0.000 0.441 227 A N 1.829 124.677 122.820 0.048 0.000 2.147 227 A HA 0.325 4.645 4.320 0.000 0.000 0.211 227 A C 0.967 178.616 177.584 0.109 0.000 1.160 227 A CA 0.805 52.880 52.037 0.063 0.000 0.781 227 A CB 0.101 19.143 19.000 0.070 0.000 0.842 227 A HN 0.641 nan 8.150 nan 0.000 0.475 228 G N -0.453 108.465 108.800 0.197 0.000 2.616 228 G HA2 0.507 4.467 3.960 0.000 0.000 0.268 228 G HA3 0.507 4.467 3.960 0.000 0.000 0.268 228 G C -0.212 174.897 174.900 0.349 0.000 1.213 228 G CA -0.459 44.844 45.100 0.339 0.000 0.926 228 G HN 0.210 nan 8.290 nan 0.000 0.523 229 R N -0.839 119.923 120.500 0.437 0.000 2.740 229 R HA 0.497 4.837 4.340 0.000 0.000 0.273 229 R C -1.194 175.371 176.300 0.443 0.000 0.998 229 R CA -0.796 55.543 56.100 0.399 0.000 0.900 229 R CB 2.096 32.508 30.300 0.187 0.000 1.223 229 R HN 0.571 nan 8.270 nan 0.000 0.466 230 M N 2.057 121.857 119.600 0.333 0.000 2.204 230 M HA 0.396 4.876 4.480 0.000 0.000 0.293 230 M C -1.337 174.754 176.300 -0.349 0.000 0.994 230 M CA -0.598 54.675 55.300 -0.045 0.000 0.925 230 M CB 1.724 34.217 32.600 -0.179 0.000 1.577 230 M HN 0.331 nan 8.290 nan 0.000 0.439 231 N N 3.258 121.767 118.700 -0.319 0.000 2.430 231 N HA 0.441 5.181 4.740 0.000 0.000 0.292 231 N C -1.833 173.224 175.510 -0.755 0.000 1.051 231 N CA -0.093 52.727 53.050 -0.383 0.000 0.917 231 N CB 1.141 39.621 38.487 -0.012 0.000 1.164 231 N HN 0.436 nan 8.380 nan 0.000 0.484 232 Y N 1.207 121.126 120.300 -0.635 0.000 2.377 232 Y HA 0.476 5.026 4.550 0.000 0.000 0.339 232 Y C -0.385 174.848 175.900 -1.111 0.000 1.011 232 Y CA -0.667 56.920 58.100 -0.856 0.000 1.093 232 Y CB 0.957 38.693 38.460 -1.206 0.000 1.201 232 Y HN 0.393 nan 8.280 nan 0.000 0.455 233 Y N 1.208 121.036 120.300 -0.786 0.000 2.634 233 Y HA 0.590 5.140 4.550 0.000 0.000 0.340 233 Y C -0.654 174.703 175.900 -0.905 0.000 1.058 233 Y CA -1.809 55.778 58.100 -0.855 0.000 1.081 233 Y CB 2.064 39.824 38.460 -1.166 0.000 1.295 233 Y HN 0.703 nan 8.280 nan 0.000 0.487 234 W N -0.256 120.716 121.300 -0.547 0.000 3.146 234 W HA 0.691 5.351 4.660 0.000 0.000 0.319 234 W C -1.887 174.603 176.519 -0.050 0.000 1.258 234 W CA -0.916 56.283 57.345 -0.243 0.000 1.189 234 W CB 1.229 30.683 29.460 -0.009 0.000 1.412 234 W HN 0.709 nan 8.180 nan 0.000 0.567 235 T N -0.868 113.845 114.554 0.265 0.000 2.853 235 T HA 0.659 5.009 4.350 0.000 0.000 0.311 235 T C -1.627 173.265 174.700 0.319 0.000 1.307 235 T CA -0.924 61.195 62.100 0.032 0.000 1.019 235 T CB 1.923 70.580 68.868 -0.351 0.000 1.264 235 T HN 0.545 nan 8.240 nan 0.000 0.497 236 L N 2.047 123.435 121.223 0.276 0.000 2.282 236 L HA 0.596 4.936 4.340 0.000 0.000 0.288 236 L C -0.750 176.243 176.870 0.206 0.000 1.033 236 L CA -1.152 53.859 54.840 0.286 0.000 0.807 236 L CB 1.478 43.712 42.059 0.291 0.000 1.209 236 L HN 0.566 nan 8.230 nan 0.000 0.423 237 L N 4.465 125.814 121.223 0.210 0.000 2.257 237 L HA 0.358 4.698 4.340 0.000 0.000 0.290 237 L C -0.190 176.770 176.870 0.150 0.000 1.044 237 L CA -0.299 54.646 54.840 0.175 0.000 0.810 237 L CB 0.699 42.885 42.059 0.211 0.000 1.193 237 L HN 0.369 nan 8.230 nan 0.000 0.425 238 K N 5.912 126.380 120.400 0.114 0.000 2.319 238 K HA 0.289 4.609 4.320 0.000 0.000 0.265 238 K C -2.340 174.298 176.600 0.064 0.000 1.000 238 K CA -1.179 55.161 56.287 0.089 0.000 0.943 238 K CB -0.354 32.190 32.500 0.073 0.000 0.950 238 K HN 0.411 nan 8.250 nan 0.000 0.485 239 P HA -0.065 nan 4.420 nan 0.000 0.262 239 P C 0.663 177.966 177.300 0.004 0.000 1.182 239 P CA 1.184 64.300 63.100 0.026 0.000 0.761 239 P CB 0.519 32.234 31.700 0.025 0.000 0.795 240 G N 1.716 110.501 108.800 -0.026 0.000 2.267 240 G HA2 -0.254 3.706 3.960 0.000 0.000 0.257 240 G HA3 -0.254 3.706 3.960 0.000 0.000 0.257 240 G C 0.377 175.249 174.900 -0.047 0.000 0.998 240 G CA 0.338 45.413 45.100 -0.041 0.000 0.620 240 G HN 0.619 nan 8.290 nan 0.000 0.529 241 D N 0.468 120.852 120.400 -0.027 0.000 2.383 241 D HA 0.635 5.275 4.640 0.000 0.000 0.248 241 D C 0.346 176.616 176.300 -0.050 0.000 1.170 241 D CA 0.545 54.535 54.000 -0.017 0.000 0.977 241 D CB 0.837 41.651 40.800 0.023 0.000 1.120 241 D HN 0.073 nan 8.370 nan 0.000 0.481 242 T N 1.136 115.676 114.554 -0.024 0.000 2.841 242 T HA 0.481 4.831 4.350 0.000 0.000 0.283 242 T C -0.381 174.340 174.700 0.034 0.000 1.000 242 T CA -0.542 61.542 62.100 -0.026 0.000 0.977 242 T CB 0.838 69.694 68.868 -0.020 0.000 0.979 242 T HN 0.323 nan 8.240 nan 0.000 0.446 243 I N 3.520 124.142 120.570 0.086 0.000 2.404 243 I HA 0.603 4.773 4.170 0.000 0.000 0.293 243 I C -1.336 174.863 176.117 0.136 0.000 0.992 243 I CA -1.209 60.145 61.300 0.091 0.000 1.149 243 I CB 0.735 38.826 38.000 0.152 0.000 1.315 243 I HN 0.605 nan 8.210 nan 0.000 0.446 244 I N 7.488 128.056 120.570 -0.004 0.000 2.418 244 I HA 0.332 4.502 4.170 0.000 0.000 0.287 244 I C -1.208 174.835 176.117 -0.123 0.000 1.008 244 I CA -0.459 60.873 61.300 0.053 0.000 1.104 244 I CB 1.470 39.493 38.000 0.039 0.000 1.264 244 I HN 0.387 nan 8.210 nan 0.000 0.438 245 F N 4.435 124.404 119.950 0.031 0.000 2.427 245 F HA 0.451 4.978 4.527 0.000 0.000 0.346 245 F C 0.366 176.147 175.800 -0.032 0.000 1.120 245 F CA -0.480 57.483 58.000 -0.062 0.000 1.033 245 F CB 1.441 40.379 39.000 -0.103 0.000 1.126 245 F HN 0.426 nan 8.300 nan 0.000 0.462 246 E N 2.646 122.898 120.200 0.087 0.000 2.256 246 E HA 0.826 5.176 4.350 0.000 0.000 0.268 246 E C -1.743 174.823 176.600 -0.056 0.000 0.877 246 E CA -0.752 55.685 56.400 0.061 0.000 0.757 246 E CB 1.884 31.649 29.700 0.109 0.000 1.183 246 E HN 0.767 nan 8.360 nan 0.000 0.418 247 A N 3.348 126.086 122.820 -0.137 0.000 2.601 247 A HA 0.416 4.736 4.320 0.000 0.000 0.291 247 A C -1.300 176.145 177.584 -0.231 0.000 1.075 247 A CA -0.695 51.139 52.037 -0.338 0.000 0.671 247 A CB 1.297 20.159 19.000 -0.231 0.000 1.277 247 A HN 0.729 nan 8.150 nan 0.000 0.417 248 N N 0.096 118.552 118.700 -0.407 0.000 2.377 248 N HA 0.491 5.231 4.740 0.000 0.000 0.259 248 N C 0.003 175.091 175.510 -0.703 0.000 1.332 248 N CA 0.499 53.420 53.050 -0.214 0.000 0.877 248 N CB 0.995 39.389 38.487 -0.154 0.000 1.299 248 N HN 2.010 nan 8.380 nan 0.000 0.501 249 G N 0.055 108.311 108.800 -0.906 0.000 2.353 249 G HA2 0.092 4.052 3.960 0.000 0.000 0.308 249 G HA3 0.092 4.052 3.960 0.000 0.000 0.308 249 G C -0.487 173.885 174.900 -0.879 0.000 1.418 249 G CA -0.423 43.942 45.100 -1.224 0.000 0.966 249 G HN 0.040 nan 8.290 nan 0.000 0.638 250 N N -2.263 115.594 118.700 -1.404 0.000 2.809 250 N HA -0.213 4.527 4.740 0.000 0.000 0.244 250 N C 0.528 175.747 175.510 -0.485 0.000 1.018 250 N CA 1.459 53.909 53.050 -1.000 0.000 0.917 250 N CB -0.573 37.463 38.487 -0.753 0.000 1.130 250 N HN 0.968 nan 8.380 nan 0.000 0.591 251 L N 2.335 123.352 121.223 -0.344 0.000 2.313 251 L HA 0.300 4.640 4.340 0.000 0.000 0.282 251 L C 0.069 176.797 176.870 -0.236 0.000 1.092 251 L CA 0.002 54.690 54.840 -0.254 0.000 0.831 251 L CB 0.477 42.388 42.059 -0.246 0.000 1.159 251 L HN -0.013 nan 8.230 nan 0.000 0.442 252 I N 6.504 126.948 120.570 -0.209 0.000 2.316 252 I HA 0.312 4.482 4.170 0.000 0.000 0.286 252 I C 0.767 176.828 176.117 -0.093 0.000 1.107 252 I CA -0.330 60.864 61.300 -0.176 0.000 1.219 252 I CB -0.044 37.846 38.000 -0.184 0.000 1.455 252 I HN 0.757 nan 8.210 nan 0.000 0.498 253 A N 9.005 131.684 122.820 -0.234 0.000 2.406 253 A HA 0.487 4.807 4.320 0.000 0.000 0.243 253 A C -2.308 175.211 177.584 -0.110 0.000 1.082 253 A CA -0.732 51.112 52.037 -0.322 0.000 0.786 253 A CB -0.387 18.189 19.000 -0.707 0.000 1.029 253 A HN 0.385 nan 8.150 nan 0.000 0.495 254 P HA 0.291 nan 4.420 nan 0.000 0.280 254 P C 0.286 177.660 177.300 0.124 0.000 1.244 254 P CA -0.123 62.993 63.100 0.027 0.000 0.784 254 P CB 1.102 32.800 31.700 -0.002 0.000 0.913 255 M N 2.669 122.298 119.600 0.048 0.000 2.971 255 M HA 0.226 4.706 4.480 0.000 0.000 0.238 255 M C -0.600 175.486 176.300 -0.356 0.000 1.582 255 M CA 0.718 56.016 55.300 -0.003 0.000 1.223 255 M CB 0.611 33.296 32.600 0.142 0.000 1.238 255 M HN 0.119 nan 8.290 nan 0.000 0.568 256 Y N 0.620 120.746 120.300 -0.291 0.000 2.409 256 Y HA 0.719 5.269 4.550 0.000 0.000 0.339 256 Y C -0.109 175.328 175.900 -0.772 0.000 1.033 256 Y CA -0.801 56.962 58.100 -0.562 0.000 1.094 256 Y CB 1.618 39.776 38.460 -0.503 0.000 1.210 256 Y HN 0.233 nan 8.280 nan 0.000 0.456 257 A N 2.296 124.486 122.820 -1.051 0.000 2.437 257 A HA 0.921 5.242 4.320 0.000 0.000 0.288 257 A C -1.971 174.927 177.584 -1.143 0.000 1.201 257 A CA -0.689 50.766 52.037 -0.969 0.000 0.795 257 A CB 1.033 19.536 19.000 -0.828 0.000 1.359 257 A HN 0.526 nan 8.150 nan 0.000 0.435 258 F N -0.404 119.404 119.950 -0.236 0.000 2.539 258 F HA 0.624 5.151 4.527 0.000 0.000 0.318 258 F C 0.511 176.424 175.800 0.187 0.000 1.135 258 F CA -0.574 57.349 58.000 -0.129 0.000 0.915 258 F CB 2.127 40.803 39.000 -0.539 0.000 1.176 258 F HN 0.632 nan 8.300 nan 0.000 0.440 259 A N 5.240 128.339 122.820 0.466 0.000 2.316 259 A HA 0.692 5.012 4.320 0.000 0.000 0.311 259 A C -0.503 177.270 177.584 0.316 0.000 1.339 259 A CA -0.468 51.763 52.037 0.323 0.000 0.960 259 A CB -0.182 18.903 19.000 0.142 0.000 1.152 259 A HN 0.799 nan 8.150 nan 0.000 0.547 260 L N 2.436 123.824 121.223 0.276 0.000 2.350 260 L HA 0.581 4.921 4.340 0.000 0.000 0.275 260 L C 0.113 177.065 176.870 0.137 0.000 1.099 260 L CA -0.654 54.338 54.840 0.253 0.000 0.808 260 L CB 0.826 43.016 42.059 0.219 0.000 1.149 260 L HN 0.613 nan 8.230 nan 0.000 0.442 261 R N 2.277 122.824 120.500 0.079 0.000 2.494 261 R HA 0.478 4.818 4.340 0.000 0.000 0.305 261 R C -0.803 175.449 176.300 -0.079 0.000 0.959 261 R CA -0.771 55.322 56.100 -0.011 0.000 0.864 261 R CB 1.297 31.570 30.300 -0.045 0.000 1.159 261 R HN 0.359 nan 8.270 nan 0.000 0.446 262 R N 0.861 121.296 120.500 -0.109 0.000 2.500 262 R HA 0.731 5.071 4.340 0.000 0.000 0.277 262 R C 0.286 176.380 176.300 -0.343 0.000 1.026 262 R CA -0.590 55.389 56.100 -0.202 0.000 1.058 262 R CB 1.552 31.733 30.300 -0.199 0.000 1.078 262 R HN 0.832 nan 8.270 nan 0.000 0.509 263 G N 0.664 109.190 108.800 -0.456 0.000 2.827 263 G HA2 0.695 4.655 3.960 0.000 0.000 0.296 263 G HA3 0.695 4.655 3.960 0.000 0.000 0.296 263 G C -1.573 172.896 174.900 -0.719 0.000 1.362 263 G CA -0.545 44.222 45.100 -0.554 0.000 0.809 263 G HN 0.283 nan 8.290 nan 0.000 0.522 264 F N -1.311 118.633 119.950 -0.009 0.000 2.577 264 F HA 0.645 5.172 4.527 0.000 0.000 0.318 264 F C 1.046 176.851 175.800 0.008 0.000 1.065 264 F CA 0.091 58.093 58.000 0.004 0.000 0.929 264 F CB 2.408 41.410 39.000 0.003 0.000 1.237 264 F HN 1.166 nan 8.300 nan 0.000 0.468 265 G N 0.560 109.484 108.800 0.208 0.000 2.176 265 G HA2 -0.279 3.681 3.960 0.000 0.000 0.253 265 G HA3 -0.279 3.681 3.960 0.000 0.000 0.253 265 G C 0.280 175.236 174.900 0.094 0.000 0.979 265 G CA 0.270 45.444 45.100 0.123 0.000 0.641 265 G HN 0.847 nan 8.290 nan 0.000 0.530 266 S N -0.336 115.423 115.700 0.098 0.000 2.655 266 S HA 0.820 5.290 4.470 0.000 0.000 0.265 266 S C 0.582 175.246 174.600 0.107 0.000 1.240 266 S CA 1.100 59.377 58.200 0.128 0.000 0.986 266 S CB 1.375 64.662 63.200 0.145 0.000 0.985 266 S HN 2.004 nan 8.310 nan 0.000 0.562 267 G N 0.209 109.087 108.800 0.131 0.000 2.356 267 G HA2 0.449 4.409 3.960 0.000 0.000 0.294 267 G HA3 0.449 4.409 3.960 0.000 0.000 0.294 267 G C -1.937 173.008 174.900 0.075 0.000 1.423 267 G CA -0.826 44.318 45.100 0.074 0.000 0.806 267 G HN 0.724 nan 8.290 nan 0.000 0.527 268 I N 1.293 121.874 120.570 0.019 0.000 2.362 268 I HA 0.521 4.691 4.170 0.000 0.000 0.289 268 I C 0.234 176.339 176.117 -0.021 0.000 0.994 268 I CA -0.798 60.497 61.300 -0.009 0.000 1.158 268 I CB 1.545 39.514 38.000 -0.053 0.000 1.315 268 I HN 0.625 nan 8.210 nan 0.000 0.451 269 I N 1.848 122.411 120.570 -0.012 0.000 2.957 269 I HA 0.695 4.865 4.170 0.000 0.000 0.310 269 I C -0.660 175.427 176.117 -0.049 0.000 1.063 269 I CA -0.429 60.844 61.300 -0.044 0.000 1.033 269 I CB 2.470 40.425 38.000 -0.074 0.000 1.230 269 I HN 0.283 nan 8.210 nan 0.000 0.447 270 T N 2.392 116.908 114.554 -0.064 0.000 2.807 270 T HA 0.595 4.945 4.350 0.000 0.000 0.279 270 T C -0.594 174.063 174.700 -0.071 0.000 0.993 270 T CA -0.532 61.534 62.100 -0.057 0.000 0.970 270 T CB 1.241 70.084 68.868 -0.041 0.000 0.950 270 T HN 0.755 nan 8.240 nan 0.000 0.441 271 S N 1.828 117.493 115.700 -0.059 0.000 2.547 271 S HA 0.451 4.921 4.470 0.000 0.000 0.270 271 S C -0.631 173.944 174.600 -0.040 0.000 1.150 271 S CA -0.817 57.346 58.200 -0.062 0.000 0.850 271 S CB 0.926 64.085 63.200 -0.068 0.000 1.118 271 S HN 0.766 nan 8.310 nan 0.000 0.461 272 N N 1.662 120.343 118.700 -0.032 0.000 2.235 272 N HA 0.417 5.157 4.740 0.000 0.000 0.231 272 N C -0.048 175.459 175.510 -0.005 0.000 1.177 272 N CA -0.012 53.028 53.050 -0.017 0.000 0.874 272 N CB 0.841 39.322 38.487 -0.011 0.000 1.097 272 N HN 0.624 nan 8.380 nan 0.000 0.518 273 A N -0.165 122.651 122.820 -0.006 0.000 2.286 273 A HA 0.711 5.031 4.320 0.000 0.000 0.286 273 A C 0.081 177.685 177.584 0.034 0.000 1.097 273 A CA -0.497 51.550 52.037 0.018 0.000 0.821 273 A CB 0.567 19.572 19.000 0.008 0.000 1.076 273 A HN 0.252 nan 8.150 nan 0.000 0.490 274 S N 0.348 116.093 115.700 0.075 0.000 2.617 274 S HA 0.475 4.946 4.470 0.000 0.000 0.283 274 S C 0.010 174.689 174.600 0.132 0.000 1.189 274 S CA -0.466 57.785 58.200 0.085 0.000 1.036 274 S CB 1.068 64.326 63.200 0.096 0.000 1.014 274 S HN 0.729 nan 8.310 nan 0.000 0.522 275 M N 3.746 123.374 119.600 0.047 0.000 2.219 275 M HA 0.214 4.694 4.480 0.000 0.000 0.353 275 M C -0.668 175.641 176.300 0.015 0.000 1.304 275 M CA 0.888 56.210 55.300 0.037 0.000 1.115 275 M CB -0.097 32.480 32.600 -0.038 0.000 1.664 275 M HN 0.635 nan 8.290 nan 0.000 0.459 276 H N 2.363 121.436 119.070 0.005 0.000 2.928 276 H HA 0.305 4.861 4.556 0.000 0.000 0.371 276 H C -0.852 174.481 175.328 0.008 0.000 1.186 276 H CA -0.808 55.244 56.048 0.006 0.000 1.134 276 H CB 1.610 31.380 29.762 0.013 0.000 1.824 276 H HN 0.551 nan 8.280 nan 0.000 0.554 277 E N 2.025 122.293 120.200 0.113 0.000 1.802 277 E HA 0.127 4.477 4.350 0.000 0.000 0.265 277 E C -0.319 176.335 176.600 0.090 0.000 1.168 277 E CA 0.056 56.499 56.400 0.071 0.000 1.033 277 E CB -0.351 29.373 29.700 0.040 0.000 1.095 277 E HN 0.357 nan 8.360 nan 0.000 0.436 278 c N 2.952 121.606 118.600 0.090 0.000 2.994 278 c HA 0.681 5.251 4.570 0.000 0.000 0.304 278 c C -0.802 173.325 174.090 0.062 0.000 1.273 278 c CA -0.783 55.589 56.329 0.071 0.000 1.537 278 c CB 1.702 44.256 42.510 0.073 0.000 2.001 278 c HN 0.585 nan 8.230 nan 0.000 0.471 279 N N 1.085 119.814 118.700 0.048 0.000 2.240 279 N HA 0.863 5.603 4.740 0.000 0.000 0.302 279 N C -0.940 174.594 175.510 0.041 0.000 1.106 279 N CA 0.067 53.145 53.050 0.048 0.000 0.778 279 N CB 2.430 40.939 38.487 0.037 0.000 1.431 279 N HN 0.921 nan 8.380 nan 0.000 0.479 280 T N 0.835 115.415 114.554 0.044 0.000 2.792 280 T HA 0.392 4.742 4.350 0.000 0.000 0.303 280 T C 0.158 174.874 174.700 0.025 0.000 1.310 280 T CA -0.663 61.455 62.100 0.030 0.000 1.007 280 T CB 1.700 70.583 68.868 0.025 0.000 1.335 280 T HN 0.396 nan 8.240 nan 0.000 0.504 281 K N -0.494 119.913 120.400 0.012 0.000 2.373 281 K HA 0.349 4.669 4.320 0.000 0.000 0.200 281 K C -0.027 176.567 176.600 -0.010 0.000 1.054 281 K CA 0.059 56.349 56.287 0.006 0.000 1.065 281 K CB 0.804 33.307 32.500 0.005 0.000 0.886 281 K HN 0.530 nan 8.250 nan 0.000 0.546 282 c N 1.949 120.538 118.600 -0.018 0.000 2.522 282 c HA 0.389 4.959 4.570 0.000 0.000 0.344 282 c C -1.452 172.599 174.090 -0.066 0.000 1.104 282 c CA -0.526 55.779 56.329 -0.040 0.000 1.317 282 c CB 0.656 43.156 42.510 -0.017 0.000 1.896 282 c HN 0.313 nan 8.230 nan 0.000 0.443 283 Q N 3.367 123.082 119.800 -0.142 0.000 2.333 283 Q HA 0.756 5.096 4.340 0.000 0.000 0.267 283 Q C -0.017 175.842 176.000 -0.235 0.000 1.012 283 Q CA 0.092 55.774 55.803 -0.201 0.000 0.824 283 Q CB 1.858 30.377 28.738 -0.365 0.000 1.290 283 Q HN 0.895 nan 8.270 nan 0.000 0.449 284 T N 0.414 114.842 114.554 -0.210 0.000 2.930 284 T HA 0.576 4.926 4.350 0.000 0.000 0.290 284 T C -2.096 172.404 174.700 -0.334 0.000 1.052 284 T CA -2.196 59.739 62.100 -0.276 0.000 1.017 284 T CB 1.485 70.214 68.868 -0.232 0.000 1.137 284 T HN 0.406 nan 8.240 nan 0.000 0.511 285 P HA 0.082 nan 4.420 nan 0.000 0.223 285 P C 1.135 178.255 177.300 -0.301 0.000 1.144 285 P CA 0.790 63.654 63.100 -0.393 0.000 0.783 285 P CB -0.003 31.365 31.700 -0.552 0.000 0.771 286 L N -3.457 117.548 121.223 -0.363 0.000 2.463 286 L HA 0.366 4.706 4.340 0.000 0.000 0.219 286 L C 1.178 177.851 176.870 -0.329 0.000 1.088 286 L CA 0.208 54.845 54.840 -0.338 0.000 0.849 286 L CB -0.211 41.563 42.059 -0.475 0.000 1.012 286 L HN 0.026 nan 8.230 nan 0.000 0.468 287 G N -0.600 108.038 108.800 -0.271 0.000 2.321 287 G HA2 0.453 4.413 3.960 0.000 0.000 0.298 287 G HA3 0.453 4.413 3.960 0.000 0.000 0.298 287 G C -1.840 173.044 174.900 -0.027 0.000 1.385 287 G CA -0.242 44.829 45.100 -0.048 0.000 0.856 287 G HN 0.026 nan 8.290 nan 0.000 0.584 288 A N -0.514 122.332 122.820 0.044 0.000 2.302 288 A HA 0.840 5.160 4.320 0.000 0.000 0.285 288 A C -0.050 177.573 177.584 0.065 0.000 1.105 288 A CA -0.402 51.651 52.037 0.027 0.000 0.816 288 A CB 0.458 19.474 19.000 0.027 0.000 1.067 288 A HN 0.840 nan 8.150 nan 0.000 0.489 289 I N 1.440 122.034 120.570 0.041 0.000 2.474 289 I HA 0.276 4.446 4.170 0.000 0.000 0.294 289 I C -0.438 175.697 176.117 0.030 0.000 1.005 289 I CA -0.547 60.785 61.300 0.053 0.000 1.113 289 I CB 2.064 40.097 38.000 0.054 0.000 1.289 289 I HN 0.705 nan 8.210 nan 0.000 0.436 290 N N 4.353 123.070 118.700 0.028 0.000 2.623 290 N HA 0.444 5.184 4.740 0.000 0.000 0.256 290 N C -1.410 174.109 175.510 0.015 0.000 1.045 290 N CA -0.073 52.987 53.050 0.017 0.000 0.863 290 N CB 1.204 39.699 38.487 0.013 0.000 1.182 290 N HN 0.610 nan 8.380 nan 0.000 0.523 291 S N 1.289 116.996 115.700 0.012 0.000 2.588 291 S HA 0.539 5.009 4.470 0.000 0.000 0.269 291 S C -0.341 174.259 174.600 -0.001 0.000 1.157 291 S CA -0.506 57.700 58.200 0.010 0.000 0.824 291 S CB 0.999 64.211 63.200 0.020 0.000 1.126 291 S HN 0.273 nan 8.310 nan 0.000 0.464 292 S N 1.254 116.950 115.700 -0.006 0.000 2.578 292 S HA 0.380 4.850 4.470 0.000 0.000 0.228 292 S C 0.184 174.764 174.600 -0.033 0.000 1.022 292 S CA -0.388 57.801 58.200 -0.019 0.000 0.967 292 S CB -0.130 63.060 63.200 -0.016 0.000 0.914 292 S HN 0.580 nan 8.310 nan 0.000 0.515 293 L N 3.353 124.561 121.223 -0.025 0.000 2.461 293 L HA 0.166 4.506 4.340 0.000 0.000 0.272 293 L C -1.028 175.781 176.870 -0.101 0.000 1.197 293 L CA -1.241 53.574 54.840 -0.041 0.000 0.836 293 L CB 0.012 42.073 42.059 0.003 0.000 1.105 293 L HN 0.012 nan 8.230 nan 0.000 0.477 294 P HA -0.110 nan 4.420 nan 0.000 0.221 294 P C -0.317 176.665 177.300 -0.529 0.000 1.150 294 P CA 1.342 64.174 63.100 -0.447 0.000 0.800 294 P CB 0.219 31.507 31.700 -0.686 0.000 0.787 295 Y N -0.236 120.063 120.300 -0.002 0.000 2.602 295 Y HA 0.543 5.093 4.550 0.000 0.000 0.342 295 Y C 0.354 176.257 175.900 0.005 0.000 1.029 295 Y CA -1.142 56.953 58.100 -0.009 0.000 1.080 295 Y CB 1.602 40.040 38.460 -0.037 0.000 1.284 295 Y HN -0.183 nan 8.280 nan 0.000 0.485 296 Q N 0.002 119.917 119.800 0.192 0.000 2.353 296 Q HA 0.379 4.719 4.340 0.000 0.000 0.275 296 Q C -1.406 174.656 176.000 0.104 0.000 1.029 296 Q CA -0.969 54.922 55.803 0.146 0.000 0.848 296 Q CB 1.460 30.296 28.738 0.164 0.000 1.390 296 Q HN 0.583 nan 8.270 nan 0.000 0.401 297 N N 2.073 120.831 118.700 0.097 0.000 2.338 297 N HA 0.215 4.955 4.740 0.000 0.000 0.251 297 N C -0.216 175.471 175.510 0.294 0.000 1.199 297 N CA -0.198 52.885 53.050 0.055 0.000 0.879 297 N CB 0.088 38.556 38.487 -0.032 0.000 1.159 297 N HN 0.753 nan 8.380 nan 0.000 0.514 298 I N -0.548 120.218 120.570 0.327 0.000 2.188 298 I HA -0.013 4.157 4.170 0.000 0.000 0.237 298 I C 0.499 176.753 176.117 0.228 0.000 1.073 298 I CA 0.941 62.395 61.300 0.257 0.000 1.359 298 I CB -0.076 38.043 38.000 0.199 0.000 1.083 298 I HN 0.284 nan 8.210 nan 0.000 0.412 299 H N -0.067 119.011 119.070 0.014 0.000 3.079 299 H HA 0.175 4.732 4.556 0.000 0.000 0.356 299 H C -2.281 172.616 175.328 -0.717 0.000 1.221 299 H CA -1.218 54.613 56.048 -0.363 0.000 1.185 299 H CB 2.688 32.307 29.762 -0.238 0.000 1.882 299 H HN -0.219 nan 8.280 nan 0.000 0.543 300 P HA -0.036 nan 4.420 nan 0.000 0.222 300 P C 0.265 177.486 177.300 -0.131 0.000 1.153 300 P CA 0.281 62.928 63.100 -0.755 0.000 0.798 300 P CB 0.929 32.181 31.700 -0.747 0.000 0.796 301 V N 0.883 120.920 119.914 0.205 0.000 2.488 301 V HA 0.264 4.384 4.120 0.000 0.000 0.277 301 V C 0.449 176.528 176.094 -0.025 0.000 1.046 301 V CA 0.630 62.976 62.300 0.077 0.000 0.986 301 V CB 0.845 32.689 31.823 0.034 0.000 0.989 301 V HN 0.041 nan 8.190 nan 0.000 0.475 302 T N 6.200 120.721 114.554 -0.054 0.000 2.916 302 T HA 0.586 4.937 4.350 0.000 0.000 0.298 302 T C -0.961 173.677 174.700 -0.104 0.000 1.031 302 T CA -0.334 61.720 62.100 -0.077 0.000 0.993 302 T CB 1.230 70.086 68.868 -0.021 0.000 1.045 302 T HN 0.301 nan 8.240 nan 0.000 0.454 303 I N 3.432 123.903 120.570 -0.165 0.000 2.410 303 I HA 0.630 4.800 4.170 0.000 0.000 0.286 303 I C 0.913 176.951 176.117 -0.132 0.000 1.009 303 I CA 0.166 61.354 61.300 -0.186 0.000 1.111 303 I CB 0.595 38.347 38.000 -0.413 0.000 1.262 303 I HN 0.991 nan 8.210 nan 0.000 0.443 304 G N 7.249 116.013 108.800 -0.061 0.000 2.460 304 G HA2 -0.115 3.845 3.960 0.000 0.000 0.207 304 G HA3 -0.115 3.845 3.960 0.000 0.000 0.207 304 G C -0.646 174.245 174.900 -0.015 0.000 1.170 304 G CA -0.680 44.403 45.100 -0.029 0.000 1.151 304 G HN 0.519 nan 8.290 nan 0.000 0.575 305 E N 0.279 120.471 120.200 -0.014 0.000 2.141 305 E HA 0.552 4.902 4.350 0.000 0.000 0.259 305 E C -0.667 175.928 176.600 -0.008 0.000 0.883 305 E CA -0.480 55.915 56.400 -0.009 0.000 0.744 305 E CB 1.271 30.966 29.700 -0.008 0.000 1.150 305 E HN 0.664 nan 8.360 nan 0.000 0.420 306 c N 2.641 121.240 118.600 -0.003 0.000 3.108 306 c HA 0.603 5.173 4.570 0.000 0.000 0.321 306 c C -2.159 171.938 174.090 0.013 0.000 1.357 306 c CA -1.539 54.795 56.329 0.007 0.000 1.562 306 c CB 1.089 43.608 42.510 0.015 0.000 2.003 306 c HN 0.591 nan 8.230 nan 0.000 0.460 307 P HA 0.334 nan 4.420 nan 0.000 0.274 307 P C -1.131 176.209 177.300 0.068 0.000 1.246 307 P CA -0.488 62.623 63.100 0.017 0.000 0.795 307 P CB 0.437 32.157 31.700 0.034 0.000 1.006 308 K N 1.222 121.665 120.400 0.071 0.000 2.322 308 K HA 0.108 4.428 4.320 0.000 0.000 0.283 308 K C -0.799 175.930 176.600 0.214 0.000 1.042 308 K CA -0.333 56.043 56.287 0.147 0.000 0.958 308 K CB -0.135 32.462 32.500 0.162 0.000 0.984 308 K HN 0.323 nan 8.250 nan 0.000 0.473 309 Y N 4.301 124.653 120.300 0.088 0.000 2.442 309 Y HA 0.352 4.902 4.550 0.000 0.000 0.330 309 Y C -0.738 175.194 175.900 0.053 0.000 1.129 309 Y CA 0.095 58.234 58.100 0.065 0.000 1.365 309 Y CB 0.683 39.161 38.460 0.030 0.000 1.233 309 Y HN 0.377 nan 8.280 nan 0.000 0.529 310 V N 7.567 127.000 119.914 -0.802 0.000 3.114 310 V HA 0.415 4.536 4.120 0.000 0.000 0.308 310 V C 0.194 175.786 176.094 -0.837 0.000 1.168 310 V CA -0.929 60.997 62.300 -0.623 0.000 1.015 310 V CB 2.357 33.952 31.823 -0.379 0.000 1.050 310 V HN 0.883 nan 8.190 nan 0.000 0.433 311 R N 1.433 121.640 120.500 -0.489 0.000 2.310 311 R HA 0.191 4.531 4.340 0.000 0.000 0.202 311 R C 0.640 176.816 176.300 -0.207 0.000 0.933 311 R CA 0.056 55.969 56.100 -0.311 0.000 1.054 311 R CB 0.121 30.331 30.300 -0.151 0.000 0.985 311 R HN 0.649 nan 8.270 nan 0.000 0.489 312 S N 0.635 116.199 115.700 -0.227 0.000 2.563 312 S HA 0.070 4.540 4.470 0.000 0.000 0.284 312 S C 1.094 175.628 174.600 -0.111 0.000 1.331 312 S CA -0.046 58.057 58.200 -0.162 0.000 1.047 312 S CB 1.503 64.585 63.200 -0.197 0.000 0.859 312 S HN 0.367 nan 8.310 nan 0.000 0.514 313 A N 2.262 125.038 122.820 -0.074 0.000 2.044 313 A HA 0.261 4.581 4.320 0.000 0.000 0.213 313 A C 0.773 178.337 177.584 -0.034 0.000 1.169 313 A CA 0.565 52.577 52.037 -0.041 0.000 0.724 313 A CB 0.121 19.103 19.000 -0.029 0.000 0.840 313 A HN 0.676 nan 8.150 nan 0.000 0.463 314 K N -0.381 119.991 120.400 -0.046 0.000 2.525 314 K HA 0.630 4.950 4.320 0.000 0.000 0.254 314 K C -2.191 174.382 176.600 -0.046 0.000 0.934 314 K CA -0.513 55.754 56.287 -0.033 0.000 0.802 314 K CB 1.281 33.768 32.500 -0.023 0.000 1.295 314 K HN 0.128 nan 8.250 nan 0.000 0.433 315 L N 4.623 125.832 121.223 -0.024 0.000 2.534 315 L HA 0.409 4.749 4.340 0.000 0.000 0.259 315 L C -0.912 175.971 176.870 0.022 0.000 1.108 315 L CA -0.499 54.330 54.840 -0.019 0.000 0.905 315 L CB 1.644 43.682 42.059 -0.035 0.000 1.138 315 L HN 0.551 nan 8.230 nan 0.000 0.475 316 R N 3.256 123.764 120.500 0.014 0.000 2.480 316 R HA 0.599 4.939 4.340 0.000 0.000 0.306 316 R C -0.978 175.336 176.300 0.025 0.000 0.958 316 R CA -0.600 55.514 56.100 0.024 0.000 0.861 316 R CB 2.004 32.314 30.300 0.016 0.000 1.171 316 R HN 0.489 nan 8.270 nan 0.000 0.445 317 M N 5.983 125.603 119.600 0.033 0.000 2.080 317 M HA 0.197 4.677 4.480 0.000 0.000 0.350 317 M C -0.724 175.595 176.300 0.031 0.000 1.173 317 M CA -0.636 54.682 55.300 0.031 0.000 1.052 317 M CB 1.425 34.047 32.600 0.037 0.000 1.577 317 M HN 0.497 nan 8.290 nan 0.000 0.455 318 V N 5.585 125.515 119.914 0.027 0.000 2.740 318 V HA 0.126 4.247 4.120 0.000 0.000 0.303 318 V C 0.444 176.560 176.094 0.036 0.000 1.054 318 V CA 1.032 63.354 62.300 0.036 0.000 1.106 318 V CB 1.443 33.283 31.823 0.029 0.000 0.957 318 V HN 1.112 nan 8.190 nan 0.000 0.486 319 T N 4.214 118.801 114.554 0.055 0.000 3.075 319 T HA 0.338 4.688 4.350 0.000 0.000 0.251 319 T C 0.814 175.527 174.700 0.022 0.000 0.979 319 T CA 0.629 62.751 62.100 0.036 0.000 1.033 319 T CB 0.232 69.128 68.868 0.047 0.000 1.104 319 T HN 0.898 nan 8.240 nan 0.000 0.473 320 G N 1.514 110.366 108.800 0.085 0.000 2.624 320 G HA2 0.598 4.559 3.960 0.000 0.000 0.217 320 G HA3 0.598 4.559 3.960 0.000 0.000 0.217 320 G C -0.343 174.603 174.900 0.077 0.000 1.506 320 G CA -0.407 44.739 45.100 0.077 0.000 1.072 320 G HN 0.490 nan 8.290 nan 0.000 0.568 321 L N -3.149 118.145 121.223 0.117 0.000 2.235 321 L HA 0.727 5.067 4.340 0.000 0.000 0.260 321 L C 0.472 177.381 176.870 0.065 0.000 1.025 321 L CA -1.349 53.523 54.840 0.054 0.000 0.836 321 L CB 1.364 43.425 42.059 0.005 0.000 1.395 321 L HN 0.393 nan 8.230 nan 0.000 0.443 322 R N 1.261 121.764 120.500 0.005 0.000 2.537 322 R HA -0.026 4.314 4.340 0.000 0.000 0.281 322 R C -0.530 175.810 176.300 0.066 0.000 0.988 322 R CA 0.156 56.265 56.100 0.015 0.000 1.077 322 R CB 0.059 30.342 30.300 -0.029 0.000 0.932 322 R HN 0.734 nan 8.270 nan 0.000 0.409 323 N N 4.625 123.367 118.700 0.071 0.000 2.420 323 N HA 0.182 4.922 4.740 0.000 0.000 0.249 323 N C -1.040 174.511 175.510 0.069 0.000 1.033 323 N CA -0.285 52.813 53.050 0.080 0.000 0.944 323 N CB 0.612 39.131 38.487 0.053 0.000 1.113 323 N HN 0.509 nan 8.380 nan 0.000 0.502 324 I N 5.415 126.043 120.570 0.097 0.000 2.782 324 I HA 0.251 4.421 4.170 0.000 0.000 0.279 324 I C -1.578 174.553 176.117 0.024 0.000 1.247 324 I CA -1.615 59.730 61.300 0.076 0.000 1.062 324 I CB 1.457 39.540 38.000 0.138 0.000 1.421 324 I HN 0.430 nan 8.210 nan 0.000 0.558 325 P HA -0.233 nan 4.420 nan 0.000 0.217 325 P C 0.811 178.088 177.300 -0.039 0.000 1.151 325 P CA 1.368 64.445 63.100 -0.037 0.000 0.849 325 P CB 0.175 31.858 31.700 -0.029 0.000 0.787 326 A N -1.287 121.521 122.820 -0.021 0.000 2.546 326 A HA -0.182 4.138 4.320 0.000 0.000 0.295 326 A C 0.435 178.004 177.584 -0.025 0.000 1.455 326 A CA 0.787 52.811 52.037 -0.022 0.000 0.730 326 A CB -2.057 16.921 19.000 -0.036 0.000 1.111 326 A HN 0.415 nan 8.150 nan 0.000 0.411 327 R N 0.000 120.489 120.500 -0.019 0.000 2.786 327 R HA 0.000 4.340 4.340 0.000 0.000 0.208 327 R CA 0.000 56.089 56.100 -0.018 0.000 0.921 327 R CB 0.000 30.290 30.300 -0.016 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535