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 1rvz_1_G DATA FIRST_RESID 5 DATA SEQUENCE DTICIGYHAN NSTDTVDTVL EKNVTVTHSV NLLEDSHNXG KLcRKGIAPL 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 1.352 115.905 114.554 -0.003 0.000 2.916 6 T HA 0.765 5.098 4.350 -0.029 0.000 0.292 6 T C -0.351 174.347 174.700 -0.003 0.000 1.055 6 T CA -0.656 61.442 62.100 -0.003 0.000 1.009 6 T CB 1.868 70.733 68.868 -0.005 0.000 1.118 6 T HN 0.365 nan 8.240 nan 0.000 0.497 7 I N 1.401 121.970 120.570 -0.002 0.000 2.500 7 I HA 0.518 4.671 4.170 -0.029 0.000 0.286 7 I C -1.277 174.840 176.117 -0.001 0.000 1.063 7 I CA -0.490 60.809 61.300 -0.001 0.000 1.062 7 I CB 0.500 38.500 38.000 0.001 0.000 1.223 7 I HN 0.700 nan 8.210 nan 0.000 0.435 8 C N 6.962 126.260 119.300 -0.004 0.000 2.435 8 C HA 0.637 5.079 4.460 -0.029 0.000 0.333 8 C C -0.178 174.811 174.990 -0.001 0.000 1.202 8 C CA -0.620 58.395 59.018 -0.006 0.000 1.830 8 C CB 1.148 28.877 27.740 -0.017 0.000 2.326 8 C HN 0.518 nan 8.230 nan 0.000 0.507 9 I N 2.385 122.959 120.570 0.007 0.000 2.359 9 I HA 0.721 4.874 4.170 -0.029 0.000 0.294 9 I C 0.761 176.890 176.117 0.020 0.000 0.987 9 I CA 0.730 62.043 61.300 0.022 0.000 1.225 9 I CB 1.032 39.053 38.000 0.036 0.000 1.366 9 I HN 0.919 nan 8.210 nan 0.000 0.466 10 G N 4.433 113.245 108.800 0.019 0.000 2.827 10 G HA2 0.691 4.634 3.960 -0.029 0.000 0.296 10 G HA3 0.691 4.634 3.960 -0.029 0.000 0.296 10 G C -1.831 173.110 174.900 0.069 0.000 1.362 10 G CA -0.533 44.547 45.100 -0.033 0.000 0.809 10 G HN 0.437 nan 8.290 nan 0.000 0.522 11 Y N -2.005 118.316 120.300 0.035 0.000 2.605 11 Y HA 0.776 5.309 4.550 -0.029 0.000 0.343 11 Y C -0.025 175.924 175.900 0.081 0.000 1.036 11 Y CA -1.541 56.596 58.100 0.061 0.000 1.065 11 Y CB 0.850 39.342 38.460 0.054 0.000 1.288 11 Y HN 0.800 nan 8.280 nan 0.000 0.481 12 H N 1.103 120.305 119.070 0.221 0.000 2.771 12 H HA 0.642 5.181 4.556 -0.029 0.000 0.364 12 H C -0.917 174.520 175.328 0.181 0.000 1.133 12 H CA 0.551 56.688 56.048 0.149 0.000 1.423 12 H CB 0.687 30.539 29.762 0.151 0.000 1.425 12 H HN 1.041 nan 8.280 nan 0.000 0.606 13 A N 3.664 126.018 122.820 -0.777 0.000 2.606 13 A HA 0.533 4.836 4.320 -0.029 0.000 0.293 13 A C -1.173 176.006 177.584 -0.676 0.000 1.082 13 A CA -0.342 51.411 52.037 -0.474 0.000 0.685 13 A CB 1.465 20.345 19.000 -0.200 0.000 1.284 13 A HN 1.038 nan 8.150 nan 0.000 0.408 14 N N -0.927 117.597 118.700 -0.294 0.000 3.526 14 N HA 0.279 5.002 4.740 -0.029 0.000 0.328 14 N C -0.335 175.128 175.510 -0.079 0.000 1.601 14 N CA -0.067 52.892 53.050 -0.152 0.000 0.834 14 N CB 0.013 38.489 38.487 -0.018 0.000 1.983 14 N HN 0.460 nan 8.380 nan 0.000 0.579 15 N N -1.568 117.103 118.700 -0.048 0.000 2.280 15 N HA 0.154 4.877 4.740 -0.029 0.000 0.192 15 N C -0.364 175.123 175.510 -0.039 0.000 1.109 15 N CA -0.277 52.751 53.050 -0.037 0.000 0.855 15 N CB 0.229 38.702 38.487 -0.024 0.000 0.974 15 N HN 0.472 nan 8.380 nan 0.000 0.482 16 S N 0.237 115.904 115.700 -0.055 0.000 2.552 16 S HA 0.041 4.494 4.470 -0.029 0.000 0.289 16 S C 0.938 175.513 174.600 -0.040 0.000 1.304 16 S CA 0.248 58.412 58.200 -0.060 0.000 1.063 16 S CB 0.169 63.304 63.200 -0.108 0.000 0.848 16 S HN 0.521 nan 8.310 nan 0.000 0.499 17 T N 0.882 115.418 114.554 -0.030 0.000 3.174 17 T HA 0.256 4.589 4.350 -0.029 0.000 0.269 17 T C -0.275 174.416 174.700 -0.016 0.000 1.017 17 T CA -0.676 61.412 62.100 -0.020 0.000 0.899 17 T CB -0.196 68.662 68.868 -0.016 0.000 1.077 17 T HN 0.482 nan 8.240 nan 0.000 0.552 18 D N 3.743 124.132 120.400 -0.019 0.000 2.423 18 D HA 0.318 4.941 4.640 -0.029 0.000 0.238 18 D C 0.614 176.910 176.300 -0.006 0.000 1.142 18 D CA 0.680 54.674 54.000 -0.011 0.000 0.884 18 D CB 1.192 41.986 40.800 -0.009 0.000 1.199 18 D HN 0.578 nan 8.370 nan 0.000 0.438 19 T N -2.115 112.437 114.554 -0.004 0.000 2.906 19 T HA 0.710 5.043 4.350 -0.029 0.000 0.295 19 T C -0.267 174.431 174.700 -0.003 0.000 1.061 19 T CA -0.884 61.213 62.100 -0.004 0.000 1.000 19 T CB 1.445 70.309 68.868 -0.006 0.000 1.103 19 T HN 0.264 nan 8.240 nan 0.000 0.486 20 V N -1.445 118.467 119.914 -0.003 0.000 3.159 20 V HA 0.799 4.901 4.120 -0.029 0.000 0.308 20 V C -1.651 174.437 176.094 -0.009 0.000 1.190 20 V CA -1.090 61.207 62.300 -0.006 0.000 1.037 20 V CB 2.170 33.993 31.823 -0.000 0.000 1.060 20 V HN 0.943 nan 8.190 nan 0.000 0.437 21 D N 1.415 121.807 120.400 -0.014 0.000 2.228 21 D HA 0.789 5.411 4.640 -0.029 0.000 0.247 21 D C 0.041 176.332 176.300 -0.016 0.000 0.995 21 D CA 0.154 54.145 54.000 -0.016 0.000 0.903 21 D CB 2.201 42.988 40.800 -0.022 0.000 1.205 21 D HN 1.122 nan 8.370 nan 0.000 0.459 22 T N -3.423 111.122 114.554 -0.015 0.000 2.831 22 T HA 0.368 4.700 4.350 -0.029 0.000 0.287 22 T C 1.139 175.829 174.700 -0.015 0.000 1.070 22 T CA -0.684 61.407 62.100 -0.014 0.000 1.010 22 T CB 0.540 69.400 68.868 -0.013 0.000 1.264 22 T HN -0.029 nan 8.240 nan 0.000 0.532 23 V N 0.707 120.612 119.914 -0.014 0.000 2.358 23 V HA -0.036 4.067 4.120 -0.029 0.000 0.246 23 V C 2.501 178.587 176.094 -0.013 0.000 1.047 23 V CA 1.507 63.799 62.300 -0.014 0.000 1.035 23 V CB -1.148 30.667 31.823 -0.013 0.000 0.658 23 V HN 0.722 nan 8.190 nan 0.000 0.452 24 L N -0.844 120.372 121.223 -0.012 0.000 2.209 24 L HA 0.174 4.496 4.340 -0.029 0.000 0.207 24 L C 1.120 177.983 176.870 -0.011 0.000 1.094 24 L CA 0.835 55.668 54.840 -0.011 0.000 0.790 24 L CB 0.128 42.181 42.059 -0.011 0.000 0.932 24 L HN 0.401 nan 8.230 nan 0.000 0.447 25 E N 0.252 120.445 120.200 -0.012 0.000 2.308 25 E HA 0.313 4.645 4.350 -0.029 0.000 0.275 25 E C -1.134 175.459 176.600 -0.011 0.000 0.890 25 E CA -0.642 55.752 56.400 -0.011 0.000 0.754 25 E CB 1.788 31.482 29.700 -0.010 0.000 1.207 25 E HN -0.037 nan 8.360 nan 0.000 0.426 26 K N 2.235 122.628 120.400 -0.011 0.000 2.090 26 K HA 0.334 4.636 4.320 -0.029 0.000 0.249 26 K C -0.328 176.266 176.600 -0.010 0.000 0.995 26 K CA -0.803 55.477 56.287 -0.012 0.000 0.914 26 K CB 0.559 33.051 32.500 -0.013 0.000 1.057 26 K HN 0.532 nan 8.250 nan 0.000 0.462 27 N N 0.220 118.914 118.700 -0.011 0.000 2.669 27 N HA -0.168 4.555 4.740 -0.029 0.000 0.266 27 N C -1.074 174.432 175.510 -0.007 0.000 1.024 27 N CA 0.426 53.471 53.050 -0.009 0.000 0.766 27 N CB -1.162 37.319 38.487 -0.009 0.000 0.898 27 N HN 0.191 nan 8.380 nan 0.000 0.548 28 V N 1.142 121.053 119.914 -0.006 0.000 2.432 28 V HA 0.155 4.257 4.120 -0.029 0.000 0.275 28 V C 0.983 177.076 176.094 -0.002 0.000 1.043 28 V CA -0.336 61.962 62.300 -0.004 0.000 0.925 28 V CB 1.710 33.530 31.823 -0.005 0.000 0.985 28 V HN 0.254 nan 8.190 nan 0.000 0.466 29 T N 5.703 120.256 114.554 -0.001 0.000 2.779 29 T HA 0.438 4.771 4.350 -0.029 0.000 0.296 29 T C -0.036 174.667 174.700 0.006 0.000 0.938 29 T CA -0.154 61.946 62.100 -0.000 0.000 1.119 29 T CB 0.826 69.692 68.868 -0.002 0.000 0.891 29 T HN 0.698 nan 8.240 nan 0.000 0.526 30 V N 0.941 120.859 119.914 0.008 0.000 2.960 30 V HA 0.653 4.755 4.120 -0.029 0.000 0.315 30 V C 1.240 177.340 176.094 0.010 0.000 1.087 30 V CA -0.600 61.714 62.300 0.024 0.000 0.982 30 V CB 1.361 33.207 31.823 0.037 0.000 1.039 30 V HN 0.821 nan 8.190 nan 0.000 0.437 31 T N -0.916 113.665 114.554 0.046 0.000 2.904 31 T HA 0.090 4.423 4.350 -0.029 0.000 0.267 31 T C 0.509 174.989 174.700 -0.366 0.000 1.059 31 T CA 1.485 63.555 62.100 -0.050 0.000 1.137 31 T CB -0.529 68.474 68.868 0.224 0.000 0.879 31 T HN 0.913 nan 8.240 nan 0.000 0.467 32 H N 0.146 119.252 119.070 0.060 0.000 2.996 32 H HA 0.702 5.241 4.556 -0.029 0.000 0.368 32 H C -0.701 174.641 175.328 0.023 0.000 1.185 32 H CA -0.427 55.643 56.048 0.036 0.000 1.160 32 H CB 2.191 31.967 29.762 0.024 0.000 1.820 32 H HN 0.419 nan 8.280 nan 0.000 0.547 33 S N 0.383 116.160 115.700 0.129 0.000 2.611 33 S HA 0.657 5.109 4.470 -0.029 0.000 0.268 33 S C -1.334 173.302 174.600 0.060 0.000 1.156 33 S CA -0.607 57.638 58.200 0.076 0.000 0.817 33 S CB 1.034 64.261 63.200 0.046 0.000 1.122 33 S HN 0.954 nan 8.310 nan 0.000 0.466 34 V N -0.438 119.504 119.914 0.046 0.000 2.638 34 V HA 0.648 4.750 4.120 -0.029 0.000 0.306 34 V C -0.408 175.708 176.094 0.037 0.000 1.052 34 V CA -0.772 61.552 62.300 0.040 0.000 0.885 34 V CB 1.290 33.135 31.823 0.038 0.000 0.999 34 V HN 1.090 nan 8.190 nan 0.000 0.424 35 N N 3.111 121.832 118.700 0.035 0.000 2.514 35 N HA 0.462 5.185 4.740 -0.029 0.000 0.277 35 N C 0.171 175.714 175.510 0.055 0.000 1.126 35 N CA -0.656 52.416 53.050 0.038 0.000 0.978 35 N CB 1.358 39.864 38.487 0.031 0.000 1.106 35 N HN 0.853 nan 8.380 nan 0.000 0.461 36 L N 2.792 124.063 121.223 0.079 0.000 2.858 36 L HA 0.258 4.580 4.340 -0.029 0.000 0.251 36 L C -0.264 176.722 176.870 0.193 0.000 1.149 36 L CA -0.146 54.778 54.840 0.139 0.000 0.955 36 L CB 0.417 42.600 42.059 0.208 0.000 1.289 36 L HN 0.501 nan 8.230 nan 0.000 0.542 37 L N 1.246 122.539 121.223 0.118 0.000 2.276 37 L HA 0.379 4.702 4.340 -0.029 0.000 0.286 37 L C 0.014 176.931 176.870 0.079 0.000 1.024 37 L CA -0.288 54.616 54.840 0.107 0.000 0.826 37 L CB 1.032 43.109 42.059 0.030 0.000 1.211 37 L HN -0.095 nan 8.230 nan 0.000 0.422 38 E N 2.643 122.899 120.200 0.094 0.000 2.257 38 E HA 0.184 4.517 4.350 -0.029 0.000 0.278 38 E C -0.250 176.401 176.600 0.085 0.000 1.049 38 E CA 0.144 56.590 56.400 0.077 0.000 0.876 38 E CB 0.733 30.480 29.700 0.078 0.000 1.035 38 E HN 0.626 nan 8.360 nan 0.000 0.419 39 D N 1.582 122.023 120.400 0.069 0.000 2.540 39 D HA 0.104 4.726 4.640 -0.029 0.000 0.229 39 D C -0.620 175.722 176.300 0.070 0.000 1.250 39 D CA -0.341 53.706 54.000 0.078 0.000 0.817 39 D CB 0.068 40.898 40.800 0.051 0.000 1.060 39 D HN 0.105 nan 8.370 nan 0.000 0.508 40 S N 0.169 115.902 115.700 0.055 0.000 2.472 40 S HA 0.610 5.062 4.470 -0.029 0.000 0.303 40 S C -0.760 173.878 174.600 0.063 0.000 1.099 40 S CA -0.754 57.447 58.200 0.001 0.000 1.077 40 S CB 1.082 64.271 63.200 -0.020 0.000 1.031 40 S HN 0.573 nan 8.310 nan 0.000 0.487 41 H N -0.359 118.721 119.070 0.016 0.000 2.980 41 H HA 0.598 5.136 4.556 -0.029 0.000 0.367 41 H C -0.482 174.844 175.328 -0.003 0.000 1.206 41 H CA -1.153 54.900 56.048 0.009 0.000 1.126 41 H CB 0.676 30.446 29.762 0.014 0.000 1.838 41 H HN 0.611 nan 8.280 nan 0.000 0.552 45 K N 0.132 120.590 120.400 0.096 0.000 2.443 45 K HA 0.673 4.975 4.320 -0.029 0.000 0.251 45 K C -0.800 175.862 176.600 0.104 0.000 0.972 45 K CA -0.879 55.474 56.287 0.110 0.000 0.833 45 K CB 2.538 35.077 32.500 0.064 0.000 1.317 45 K HN -0.022 nan 8.250 nan 0.000 0.441 46 L N 2.032 123.337 121.223 0.136 0.000 2.265 46 L HA 0.375 4.697 4.340 -0.029 0.000 0.288 46 L C -0.508 176.455 176.870 0.154 0.000 1.058 46 L CA -0.696 54.226 54.840 0.137 0.000 0.809 46 L CB 0.741 42.873 42.059 0.120 0.000 1.179 46 L HN 0.631 nan 8.230 nan 0.000 0.429 47 c N 2.252 120.957 118.600 0.174 0.000 2.668 47 c HA 0.545 5.097 4.570 -0.029 0.000 0.355 47 c C 1.139 175.335 174.090 0.176 0.000 1.277 47 c CA -0.851 55.565 56.329 0.144 0.000 1.787 47 c CB 2.067 44.640 42.510 0.105 0.000 2.233 47 c HN 0.841 nan 8.230 nan 0.000 0.495 48 R N 0.475 121.042 120.500 0.111 0.000 2.244 48 R HA 0.116 4.438 4.340 -0.029 0.000 0.111 48 R C 0.580 176.963 176.300 0.139 0.000 0.601 48 R CA -0.293 55.865 56.100 0.098 0.000 1.800 48 R CB -0.158 30.173 30.300 0.052 0.000 0.620 48 R HN 0.564 nan 8.270 nan 0.000 0.671 49 K N 1.146 121.580 120.400 0.057 0.000 3.673 49 K HA -0.249 4.054 4.320 -0.029 0.000 0.201 49 K C 0.637 177.256 176.600 0.032 0.000 0.403 49 K CA 0.831 57.140 56.287 0.038 0.000 0.780 49 K CB -1.298 31.222 32.500 0.034 0.000 0.766 49 K HN 0.870 nan 8.250 nan 0.000 0.394 50 G N 0.124 108.945 108.800 0.035 0.000 2.199 50 G HA2 -0.296 3.647 3.960 -0.029 0.000 0.254 50 G HA3 -0.296 3.647 3.960 -0.029 0.000 0.254 50 G C 0.207 175.119 174.900 0.020 0.000 0.982 50 G CA 0.061 45.176 45.100 0.025 0.000 0.632 50 G HN 0.405 nan 8.290 nan 0.000 0.529 51 I N 1.715 122.301 120.570 0.027 0.000 2.339 51 I HA 0.612 4.764 4.170 -0.029 0.000 0.290 51 I C 0.875 176.995 176.117 0.006 0.000 0.994 51 I CA -0.558 60.748 61.300 0.011 0.000 1.191 51 I CB 1.709 39.711 38.000 0.003 0.000 1.343 51 I HN 0.273 nan 8.210 nan 0.000 0.458 52 A N 9.333 132.138 122.820 -0.025 0.000 2.386 52 A HA 0.545 4.847 4.320 -0.029 0.000 0.248 52 A C -2.337 175.143 177.584 -0.173 0.000 1.082 52 A CA -0.998 50.990 52.037 -0.081 0.000 0.789 52 A CB -0.213 18.745 19.000 -0.070 0.000 1.025 52 A HN 0.455 nan 8.150 nan 0.000 0.490 53 P HA 0.334 nan 4.420 nan 0.000 0.278 53 P C -0.914 176.135 177.300 -0.417 0.000 1.258 53 P CA -0.527 62.167 63.100 -0.677 0.000 0.811 53 P CB 0.909 31.671 31.700 -1.564 0.000 1.063 54 L N 1.559 122.498 121.223 -0.474 0.000 2.260 54 L HA 0.258 4.580 4.340 -0.029 0.000 0.289 54 L C -0.045 176.496 176.870 -0.549 0.000 1.057 54 L CA 0.192 54.692 54.840 -0.566 0.000 0.811 54 L CB 0.015 41.443 42.059 -1.052 0.000 1.184 54 L HN 0.231 nan 8.230 nan 0.000 0.429 55 Q N 5.703 125.254 119.800 -0.415 0.000 2.360 55 Q HA 0.277 4.599 4.340 -0.029 0.000 0.254 55 Q C 0.600 176.390 176.000 -0.351 0.000 0.975 55 Q CA -0.259 55.345 55.803 -0.332 0.000 0.912 55 Q CB 1.477 30.078 28.738 -0.229 0.000 1.212 55 Q HN 0.783 nan 8.270 nan 0.000 0.452 56 L N 1.702 122.701 121.223 -0.374 0.000 2.478 56 L HA 0.005 4.327 4.340 -0.029 0.000 0.223 56 L C 1.388 178.136 176.870 -0.202 0.000 1.140 56 L CA 0.597 55.232 54.840 -0.343 0.000 0.842 56 L CB -0.790 41.061 42.059 -0.347 0.000 0.953 56 L HN 1.011 nan 8.230 nan 0.000 0.452 57 G N 2.125 110.823 108.800 -0.170 0.000 2.634 57 G HA2 -0.437 3.505 3.960 -0.029 0.000 0.318 57 G HA3 -0.437 3.505 3.960 -0.029 0.000 0.318 57 G C 1.000 175.847 174.900 -0.087 0.000 1.207 57 G CA 0.724 45.755 45.100 -0.114 0.000 0.987 57 G HN 0.389 nan 8.290 nan 0.000 0.547 58 K N 1.022 121.382 120.400 -0.066 0.000 2.525 58 K HA 0.223 4.525 4.320 -0.029 0.000 0.192 58 K C 0.765 177.340 176.600 -0.041 0.000 1.029 58 K CA 1.037 57.296 56.287 -0.045 0.000 1.029 58 K CB -0.816 31.666 32.500 -0.030 0.000 0.814 58 K HN 0.530 nan 8.250 nan 0.000 0.503 59 c N 2.116 120.682 118.600 -0.056 0.000 2.401 59 c HA 0.475 5.027 4.570 -0.029 0.000 0.356 59 c C 0.218 174.279 174.090 -0.048 0.000 1.192 59 c CA -0.846 55.460 56.329 -0.038 0.000 2.028 59 c CB 1.228 43.723 42.510 -0.026 0.000 2.344 59 c HN 0.698 nan 8.230 nan 0.000 0.525 60 N N 0.047 118.741 118.700 -0.010 0.000 2.619 60 N HA 0.455 5.178 4.740 -0.029 0.000 0.294 60 N C 0.652 176.210 175.510 0.079 0.000 1.279 60 N CA -0.802 52.251 53.050 0.005 0.000 0.867 60 N CB 0.162 38.662 38.487 0.022 0.000 1.329 60 N HN 0.328 nan 8.380 nan 0.000 0.557 61 I N -0.388 120.255 120.570 0.122 0.000 2.151 61 I HA -0.290 3.862 4.170 -0.029 0.000 0.243 61 I C 2.228 178.446 176.117 0.168 0.000 1.080 61 I CA 1.956 63.392 61.300 0.227 0.000 1.339 61 I CB -1.967 36.083 38.000 0.082 0.000 1.039 61 I HN 0.773 nan 8.210 nan 0.000 0.409 62 A N 1.117 123.983 122.820 0.077 0.000 1.865 62 A HA -0.132 4.171 4.320 -0.029 0.000 0.217 62 A C 2.555 180.137 177.584 -0.004 0.000 1.191 62 A CA 2.106 54.088 52.037 -0.093 0.000 0.623 62 A CB -1.461 17.274 19.000 -0.442 0.000 0.826 62 A HN 0.432 nan 8.150 nan 0.000 0.444 63 G N -1.648 107.164 108.800 0.020 0.000 2.442 63 G HA2 -0.292 3.650 3.960 -0.029 0.000 0.219 63 G HA3 -0.292 3.650 3.960 -0.029 0.000 0.219 63 G C 1.366 176.350 174.900 0.140 0.000 1.141 63 G CA 1.257 46.398 45.100 0.067 0.000 0.763 63 G HN 0.717 nan 8.290 nan 0.000 0.554 64 W N 1.296 122.560 121.300 -0.061 0.000 2.378 64 W HA 0.064 4.706 4.660 -0.029 0.000 0.313 64 W C 2.245 178.747 176.519 -0.029 0.000 1.197 64 W CA 1.161 58.468 57.345 -0.062 0.000 1.304 64 W CB -0.672 28.712 29.460 -0.127 0.000 1.148 64 W HN 0.127 nan 8.180 nan 0.000 0.494 65 L N 0.253 121.305 121.223 -0.284 0.000 2.093 65 L HA -0.185 4.138 4.340 -0.029 0.000 0.208 65 L C 2.529 179.337 176.870 -0.102 0.000 1.085 65 L CA 1.124 55.677 54.840 -0.479 0.000 0.755 65 L CB -0.979 40.783 42.059 -0.495 0.000 0.904 65 L HN 0.035 nan 8.230 nan 0.000 0.435 66 L N -0.355 120.815 121.223 -0.088 0.000 2.217 66 L HA 0.030 4.353 4.340 -0.029 0.000 0.211 66 L C 1.311 178.163 176.870 -0.030 0.000 1.107 66 L CA 0.801 55.532 54.840 -0.181 0.000 0.783 66 L CB -0.538 41.204 42.059 -0.529 0.000 0.919 66 L HN 0.528 nan 8.230 nan 0.000 0.442 67 G N 0.710 109.550 108.800 0.067 0.000 2.207 67 G HA2 -0.246 3.697 3.960 -0.029 0.000 0.216 67 G HA3 -0.246 3.697 3.960 -0.029 0.000 0.216 67 G C 0.027 175.003 174.900 0.127 0.000 1.053 67 G CA -0.170 44.988 45.100 0.095 0.000 0.764 67 G HN 0.333 nan 8.290 nan 0.000 0.495 68 N N 0.633 119.433 118.700 0.168 0.000 2.294 68 N HA 0.072 4.795 4.740 -0.029 0.000 0.263 68 N C -0.312 175.173 175.510 -0.043 0.000 1.281 68 N CA -0.517 52.572 53.050 0.064 0.000 0.846 68 N CB 0.980 39.508 38.487 0.068 0.000 1.061 68 N HN 0.118 nan 8.380 nan 0.000 0.478 69 P HA -0.144 nan 4.420 nan 0.000 0.217 69 P C 0.528 177.693 177.300 -0.225 0.000 1.148 69 P CA 1.231 64.179 63.100 -0.252 0.000 0.834 69 P CB 0.254 31.805 31.700 -0.249 0.000 0.783 70 E N -1.675 118.487 120.200 -0.063 0.000 2.516 70 E HA -0.052 4.281 4.350 -0.029 0.000 0.199 70 E C 0.702 177.304 176.600 0.004 0.000 1.069 70 E CA 0.621 57.029 56.400 0.013 0.000 0.876 70 E CB -0.587 29.130 29.700 0.028 0.000 0.843 70 E HN 0.334 nan 8.360 nan 0.000 0.530 71 c N 0.703 119.297 118.600 -0.009 0.000 2.994 71 c HA 0.196 4.748 4.570 -0.029 0.000 0.284 71 c C 1.545 175.647 174.090 0.020 0.000 1.404 71 c CA -0.959 55.380 56.329 0.017 0.000 1.775 71 c CB -0.288 42.260 42.510 0.062 0.000 2.458 71 c HN 0.219 nan 8.230 nan 0.000 0.593 72 D N 2.988 123.376 120.400 -0.020 0.000 2.149 72 D HA -0.125 4.498 4.640 -0.029 0.000 0.194 72 D C -0.573 175.737 176.300 0.017 0.000 1.001 72 D CA 1.742 55.731 54.000 -0.018 0.000 0.849 72 D CB -1.267 39.499 40.800 -0.057 0.000 0.939 72 D HN 0.308 nan 8.370 nan 0.000 0.449 73 P HA -0.089 nan 4.420 nan 0.000 0.222 73 P C 1.391 178.697 177.300 0.011 0.000 1.142 73 P CA 0.779 63.885 63.100 0.010 0.000 0.788 73 P CB -0.057 31.639 31.700 -0.007 0.000 0.767 74 L N -2.221 119.018 121.223 0.026 0.000 2.375 74 L HA 0.001 4.324 4.340 -0.029 0.000 0.215 74 L C 2.193 179.172 176.870 0.180 0.000 1.108 74 L CA 0.335 55.203 54.840 0.047 0.000 0.830 74 L CB -0.747 41.324 42.059 0.020 0.000 0.959 74 L HN -0.049 nan 8.230 nan 0.000 0.457 75 L N 0.944 122.262 121.223 0.159 0.000 2.089 75 L HA -0.187 4.135 4.340 -0.029 0.000 0.213 75 L C 0.046 177.033 176.870 0.195 0.000 1.079 75 L CA 1.532 56.472 54.840 0.167 0.000 0.758 75 L CB -1.851 40.235 42.059 0.045 0.000 0.891 75 L HN 0.360 nan 8.230 nan 0.000 0.433 76 P HA 0.042 nan 4.420 nan 0.000 0.245 76 P C 0.430 177.847 177.300 0.195 0.000 1.203 76 P CA 0.364 63.557 63.100 0.155 0.000 0.792 76 P CB 0.224 31.981 31.700 0.095 0.000 0.997 77 V N 2.304 122.340 119.914 0.203 0.000 2.493 77 V HA 0.035 4.137 4.120 -0.029 0.000 0.292 77 V C 1.856 178.142 176.094 0.320 0.000 1.016 77 V CA 0.534 62.951 62.300 0.195 0.000 1.097 77 V CB 0.238 32.115 31.823 0.092 0.000 0.947 77 V HN 0.096 nan 8.190 nan 0.000 0.479 78 R N 2.254 122.905 120.500 0.250 0.000 2.250 78 R HA 0.182 4.505 4.340 -0.029 0.000 0.194 78 R C 0.481 176.792 176.300 0.019 0.000 0.927 78 R CA 0.600 56.839 56.100 0.231 0.000 1.052 78 R CB 0.707 31.121 30.300 0.190 0.000 1.055 78 R HN 0.799 nan 8.270 nan 0.000 0.537 79 S N -0.597 115.117 115.700 0.024 0.000 2.588 79 S HA 0.659 5.111 4.470 -0.029 0.000 0.275 79 S C -1.439 173.164 174.600 0.004 0.000 1.130 79 S CA -1.032 56.999 58.200 -0.281 0.000 0.855 79 S CB 1.759 64.813 63.200 -0.243 0.000 1.116 79 S HN 0.354 nan 8.310 nan 0.000 0.472 80 W N -0.573 120.637 121.300 -0.151 0.000 2.989 80 W HA 0.662 5.304 4.660 -0.029 0.000 0.344 80 W C 0.265 176.711 176.519 -0.120 0.000 1.233 80 W CA -0.274 56.964 57.345 -0.177 0.000 1.187 80 W CB 0.402 29.706 29.460 -0.260 0.000 1.443 80 W HN 0.744 nan 8.180 nan 0.000 0.573 81 S N -0.498 115.268 115.700 0.110 0.000 2.492 81 S HA 0.364 4.817 4.470 -0.029 0.000 0.218 81 S C -0.155 174.659 174.600 0.356 0.000 1.016 81 S CA 0.925 59.216 58.200 0.151 0.000 0.916 81 S CB -0.306 63.002 63.200 0.181 0.000 0.791 81 S HN 0.975 nan 8.310 nan 0.000 0.513 82 Y N -1.288 119.150 120.300 0.231 0.000 2.741 82 Y HA 0.708 5.241 4.550 -0.029 0.000 0.339 82 Y C -1.731 174.161 175.900 -0.013 0.000 1.226 82 Y CA -1.846 56.337 58.100 0.138 0.000 1.072 82 Y CB 0.566 39.043 38.460 0.028 0.000 1.331 82 Y HN -0.037 nan 8.280 nan 0.000 0.453 83 I N 2.610 123.190 120.570 0.017 0.000 2.404 83 I HA 0.597 4.749 4.170 -0.029 0.000 0.293 83 I C -1.034 175.005 176.117 -0.129 0.000 0.992 83 I CA -1.339 59.789 61.300 -0.287 0.000 1.149 83 I CB 1.923 39.690 38.000 -0.387 0.000 1.315 83 I HN 0.459 nan 8.210 nan 0.000 0.446 84 V N 5.864 125.644 119.914 -0.225 0.000 2.444 84 V HA 0.354 4.457 4.120 -0.029 0.000 0.294 84 V C -0.134 175.855 176.094 -0.174 0.000 1.022 84 V CA -0.606 61.618 62.300 -0.126 0.000 0.850 84 V CB 1.642 33.412 31.823 -0.088 0.000 0.992 84 V HN 0.716 nan 8.190 nan 0.000 0.426 85 E N 2.021 122.144 120.200 -0.128 0.000 2.222 85 E HA 0.688 5.020 4.350 -0.029 0.000 0.267 85 E C -0.298 176.250 176.600 -0.087 0.000 0.963 85 E CA -0.538 55.791 56.400 -0.118 0.000 0.837 85 E CB 2.320 31.962 29.700 -0.097 0.000 1.183 85 E HN 0.820 nan 8.360 nan 0.000 0.403 86 T N -2.069 112.440 114.554 -0.076 0.000 2.940 86 T HA 0.343 4.676 4.350 -0.029 0.000 0.288 86 T C -2.252 172.421 174.700 -0.044 0.000 1.045 86 T CA -2.049 60.017 62.100 -0.058 0.000 1.018 86 T CB 1.520 70.354 68.868 -0.057 0.000 1.151 86 T HN 0.054 nan 8.240 nan 0.000 0.529 87 P HA 0.054 nan 4.420 nan 0.000 0.225 87 P C 0.309 177.595 177.300 -0.023 0.000 1.148 87 P CA 0.820 63.906 63.100 -0.024 0.000 0.779 87 P CB -0.165 31.524 31.700 -0.018 0.000 0.780 88 N N -1.866 116.818 118.700 -0.027 0.000 2.273 88 N HA 0.081 4.804 4.740 -0.029 0.000 0.231 88 N C -0.468 175.024 175.510 -0.029 0.000 1.134 88 N CA 0.011 53.046 53.050 -0.025 0.000 0.856 88 N CB -0.036 38.437 38.487 -0.023 0.000 1.068 88 N HN -0.158 nan 8.380 nan 0.000 0.510 89 S N 1.218 116.898 115.700 -0.034 0.000 3.919 89 S HA 0.082 4.534 4.470 -0.029 0.000 0.245 89 S C 0.785 175.369 174.600 -0.027 0.000 1.344 89 S CA -0.131 58.046 58.200 -0.038 0.000 0.896 89 S CB 0.135 63.306 63.200 -0.049 0.000 1.557 89 S HN 0.243 nan 8.310 nan 0.000 0.468 90 E N 1.869 122.055 120.200 -0.023 0.000 2.216 90 E HA 0.029 4.361 4.350 -0.029 0.000 0.192 90 E C 0.045 176.633 176.600 -0.019 0.000 0.973 90 E CA 0.252 56.641 56.400 -0.019 0.000 0.851 90 E CB -0.139 29.553 29.700 -0.015 0.000 0.804 90 E HN 0.589 nan 8.360 nan 0.000 0.477 91 N N 1.560 120.251 118.700 -0.015 0.000 2.454 91 N HA 0.090 4.812 4.740 -0.029 0.000 0.285 91 N C 0.433 175.938 175.510 -0.007 0.000 1.233 91 N CA -0.268 52.777 53.050 -0.008 0.000 1.036 91 N CB 0.526 39.011 38.487 -0.002 0.000 1.423 91 N HN 0.089 nan 8.380 nan 0.000 0.495 92 G N 1.775 110.562 108.800 -0.021 0.000 3.345 92 G HA2 0.276 4.219 3.960 -0.029 0.000 0.202 92 G HA3 0.276 4.219 3.960 -0.029 0.000 0.202 92 G C 0.265 175.152 174.900 -0.021 0.000 1.740 92 G CA -0.553 44.519 45.100 -0.048 0.000 0.806 92 G HN 0.459 nan 8.290 nan 0.000 0.718 93 I N 0.288 120.814 120.570 -0.075 0.000 2.634 93 I HA 0.251 4.403 4.170 -0.029 0.000 0.284 93 I C 1.112 177.283 176.117 0.090 0.000 1.124 93 I CA -0.745 60.541 61.300 -0.023 0.000 1.417 93 I CB 1.242 39.129 38.000 -0.189 0.000 1.396 93 I HN 0.396 nan 8.210 nan 0.000 0.571 94 c N 3.186 121.884 118.600 0.165 0.000 2.700 94 c HA 0.257 4.810 4.570 -0.029 0.000 0.297 94 c C 0.805 174.970 174.090 0.124 0.000 1.293 94 c CA -0.448 55.912 56.329 0.051 0.000 1.756 94 c CB -1.424 41.033 42.510 -0.088 0.000 2.210 94 c HN 0.802 nan 8.230 nan 0.000 0.553 95 Y N 4.793 125.204 120.300 0.184 0.000 2.341 95 Y HA 0.457 4.988 4.550 -0.031 0.000 0.340 95 Y C -2.031 174.023 175.900 0.256 0.000 0.997 95 Y CA -2.626 55.611 58.100 0.230 0.000 1.149 95 Y CB 0.796 39.434 38.460 0.296 0.000 1.171 95 Y HN 0.128 nan 8.280 nan 0.000 0.494 96 P HA 0.221 nan 4.420 nan 0.000 0.265 96 P C -0.089 177.353 177.300 0.237 0.000 1.187 96 P CA 0.670 63.828 63.100 0.097 0.000 0.766 96 P CB 1.020 32.698 31.700 -0.036 0.000 0.820 97 G N 1.683 110.603 108.800 0.199 0.000 2.324 97 G HA2 0.156 4.098 3.960 -0.029 0.000 0.293 97 G HA3 0.156 4.098 3.960 -0.029 0.000 0.293 97 G C -2.128 172.863 174.900 0.152 0.000 1.297 97 G CA -0.681 44.521 45.100 0.169 0.000 0.853 97 G HN 0.443 nan 8.290 nan 0.000 0.535 98 D N -0.073 120.381 120.400 0.089 0.000 2.217 98 D HA 0.428 5.050 4.640 -0.029 0.000 0.243 98 D C -1.088 175.275 176.300 0.104 0.000 1.054 98 D CA -0.039 54.010 54.000 0.080 0.000 0.838 98 D CB 2.319 43.136 40.800 0.028 0.000 1.162 98 D HN 0.248 nan 8.370 nan 0.000 0.472 99 F N 2.721 122.659 119.950 -0.021 0.000 2.335 99 F HA 0.253 4.763 4.527 -0.028 0.000 0.365 99 F C 0.012 175.809 175.800 -0.006 0.000 1.122 99 F CA -1.065 56.907 58.000 -0.047 0.000 1.151 99 F CB 0.328 39.183 39.000 -0.243 0.000 1.282 99 F HN 0.144 nan 8.300 nan 0.000 0.513 100 I N 6.199 126.840 120.570 0.118 0.000 2.668 100 I HA -0.053 4.100 4.170 -0.029 0.000 0.285 100 I C 0.460 176.841 176.117 0.440 0.000 1.168 100 I CA 0.337 61.727 61.300 0.151 0.000 1.424 100 I CB -0.027 37.918 38.000 -0.092 0.000 1.377 100 I HN 0.589 nan 8.210 nan 0.000 0.560 101 D N 4.174 124.800 120.400 0.378 0.000 2.772 101 D HA -0.307 4.316 4.640 -0.029 0.000 0.233 101 D C 0.920 177.561 176.300 0.567 0.000 1.143 101 D CA 0.630 54.897 54.000 0.445 0.000 0.700 101 D CB -1.120 39.928 40.800 0.413 0.000 1.076 101 D HN 0.668 nan 8.370 nan 0.000 0.430 102 Y N 0.969 121.402 120.300 0.223 0.000 2.128 102 Y HA -0.219 4.314 4.550 -0.028 0.000 0.284 102 Y C 2.046 177.844 175.900 -0.170 0.000 1.154 102 Y CA 2.441 60.435 58.100 -0.177 0.000 1.149 102 Y CB -0.037 38.202 38.460 -0.368 0.000 0.976 102 Y HN -0.008 nan 8.280 nan 0.000 0.505 103 E N 0.304 120.398 120.200 -0.175 0.000 2.085 103 E HA -0.191 4.142 4.350 -0.029 0.000 0.194 103 E C 2.110 178.606 176.600 -0.173 0.000 0.994 103 E CA 1.619 57.866 56.400 -0.256 0.000 0.801 103 E CB -0.282 29.371 29.700 -0.079 0.000 0.743 103 E HN 0.456 nan 8.360 nan 0.000 0.453 104 E N 0.030 120.240 120.200 0.017 0.000 2.110 104 E HA -0.153 4.179 4.350 -0.029 0.000 0.193 104 E C 2.061 178.643 176.600 -0.030 0.000 0.988 104 E CA 0.506 56.972 56.400 0.110 0.000 0.804 104 E CB -0.230 29.672 29.700 0.337 0.000 0.745 104 E HN 0.183 nan 8.360 nan 0.000 0.458 105 L N 1.374 122.449 121.223 -0.247 0.000 2.046 105 L HA -0.137 4.186 4.340 -0.029 0.000 0.208 105 L C 2.199 178.748 176.870 -0.535 0.000 1.077 105 L CA 1.653 56.019 54.840 -0.790 0.000 0.747 105 L CB -0.289 41.094 42.059 -1.127 0.000 0.896 105 L HN -0.073 nan 8.230 nan 0.000 0.432 106 R N -0.567 119.614 120.500 -0.532 0.000 2.081 106 R HA -0.207 4.115 4.340 -0.029 0.000 0.235 106 R C 2.204 178.365 176.300 -0.231 0.000 1.131 106 R CA 1.492 57.340 56.100 -0.420 0.000 0.960 106 R CB -0.345 29.641 30.300 -0.524 0.000 0.856 106 R HN 0.382 nan 8.270 nan 0.000 0.436 107 E N 0.510 120.599 120.200 -0.184 0.000 2.106 107 E HA -0.174 4.159 4.350 -0.029 0.000 0.192 107 E C 1.973 178.538 176.600 -0.059 0.000 0.984 107 E CA 1.199 57.547 56.400 -0.087 0.000 0.806 107 E CB 0.117 29.793 29.700 -0.041 0.000 0.750 107 E HN 0.162 nan 8.360 nan 0.000 0.458 108 Q N -0.210 119.535 119.800 -0.091 0.000 2.050 108 Q HA -0.108 4.214 4.340 -0.029 0.000 0.202 108 Q C 2.050 178.030 176.000 -0.033 0.000 0.980 108 Q CA 0.823 56.593 55.803 -0.055 0.000 0.840 108 Q CB -0.370 28.302 28.738 -0.111 0.000 0.898 108 Q HN 0.332 nan 8.270 nan 0.000 0.424 109 L N 0.961 122.147 121.223 -0.062 0.000 2.265 109 L HA -0.093 4.230 4.340 -0.029 0.000 0.215 109 L C 2.044 178.994 176.870 0.133 0.000 1.117 109 L CA 1.217 56.095 54.840 0.064 0.000 0.782 109 L CB -1.035 41.060 42.059 0.061 0.000 0.914 109 L HN 0.141 nan 8.230 nan 0.000 0.441 110 S N -0.241 115.490 115.700 0.051 0.000 2.474 110 S HA -0.085 4.368 4.470 -0.029 0.000 0.235 110 S C 1.670 176.310 174.600 0.067 0.000 0.997 110 S CA 1.127 59.365 58.200 0.064 0.000 0.949 110 S CB -0.067 63.141 63.200 0.012 0.000 0.766 110 S HN 0.633 nan 8.310 nan 0.000 0.517 111 S N 0.052 115.771 115.700 0.031 0.000 2.602 111 S HA 0.317 4.769 4.470 -0.029 0.000 0.240 111 S C 0.033 174.598 174.600 -0.059 0.000 0.992 111 S CA -0.545 57.631 58.200 -0.040 0.000 0.971 111 S CB 0.078 63.221 63.200 -0.095 0.000 0.855 111 S HN 0.064 nan 8.310 nan 0.000 0.481 112 V N 3.513 123.450 119.914 0.038 0.000 2.383 112 V HA 0.354 4.457 4.120 -0.029 0.000 0.275 112 V C 1.276 177.247 176.094 -0.205 0.000 1.036 112 V CA 0.095 62.397 62.300 0.003 0.000 0.889 112 V CB 1.146 33.085 31.823 0.194 0.000 0.985 112 V HN 0.637 nan 8.190 nan 0.000 0.459 113 S N 2.510 117.994 115.700 -0.361 0.000 2.486 113 S HA 0.190 4.643 4.470 -0.029 0.000 0.220 113 S C 0.589 174.619 174.600 -0.949 0.000 1.011 113 S CA 0.317 58.169 58.200 -0.581 0.000 0.921 113 S CB 0.133 63.144 63.200 -0.315 0.000 0.785 113 S HN 1.094 nan 8.310 nan 0.000 0.517 114 S N 0.204 115.442 115.700 -0.770 0.000 2.633 114 S HA 0.667 5.119 4.470 -0.029 0.000 0.271 114 S C -1.379 173.101 174.600 -0.198 0.000 1.112 114 S CA -1.052 56.707 58.200 -0.734 0.000 0.828 114 S CB 0.704 63.667 63.200 -0.395 0.000 1.086 114 S HN 0.941 nan 8.310 nan 0.000 0.461 115 F N -1.001 118.950 119.950 0.001 0.000 2.713 115 F HA 0.875 5.385 4.527 -0.029 0.000 0.311 115 F C -1.247 174.695 175.800 0.237 0.000 1.141 115 F CA -1.210 56.891 58.000 0.169 0.000 0.939 115 F CB 0.776 39.947 39.000 0.285 0.000 1.325 115 F HN 0.935 nan 8.300 nan 0.000 0.453 116 E N 1.431 121.969 120.200 0.564 0.000 2.165 116 E HA 0.451 4.784 4.350 -0.029 0.000 0.266 116 E C -1.073 175.717 176.600 0.317 0.000 0.889 116 E CA -0.938 55.709 56.400 0.412 0.000 0.756 116 E CB 2.168 32.010 29.700 0.238 0.000 1.131 116 E HN 0.804 nan 8.360 nan 0.000 0.411 117 R N 4.538 125.177 120.500 0.233 0.000 2.298 117 R HA 0.351 4.674 4.340 -0.029 0.000 0.310 117 R C -1.130 175.253 176.300 0.138 0.000 1.068 117 R CA -0.288 55.760 56.100 -0.087 0.000 0.957 117 R CB 0.285 30.537 30.300 -0.080 0.000 1.003 117 R HN 0.639 nan 8.270 nan 0.000 0.454 118 F N -0.077 119.800 119.950 -0.121 0.000 2.643 118 F HA 0.427 4.937 4.527 -0.028 0.000 0.314 118 F C -0.997 174.662 175.800 -0.236 0.000 1.096 118 F CA -1.296 56.668 58.000 -0.059 0.000 0.953 118 F CB 1.318 40.254 39.000 -0.107 0.000 1.345 118 F HN 0.340 nan 8.300 nan 0.000 0.468 119 E N 2.395 122.382 120.200 -0.355 0.000 2.070 119 E HA 0.168 4.501 4.350 -0.029 0.000 0.282 119 E C 0.640 176.873 176.600 -0.612 0.000 1.104 119 E CA -0.047 55.890 56.400 -0.773 0.000 0.876 119 E CB 1.449 30.820 29.700 -0.548 0.000 1.055 119 E HN 0.784 nan 8.360 nan 0.000 0.401 120 I N 3.262 123.270 120.570 -0.937 0.000 2.480 120 I HA -0.027 4.126 4.170 -0.029 0.000 0.251 120 I C -0.101 175.437 176.117 -0.965 0.000 1.124 120 I CA 0.833 61.487 61.300 -1.077 0.000 1.444 120 I CB 0.478 37.688 38.000 -1.316 0.000 1.098 120 I HN 0.341 nan 8.210 nan 0.000 0.428 121 F N 1.932 121.665 119.950 -0.361 0.000 2.824 121 F HA 0.415 4.925 4.527 -0.028 0.000 0.375 121 F C -2.389 173.268 175.800 -0.238 0.000 1.190 121 F CA -2.211 55.629 58.000 -0.267 0.000 1.180 121 F CB 0.755 39.674 39.000 -0.134 0.000 1.477 121 F HN -0.162 nan 8.300 nan 0.000 0.542 122 P HA -0.092 nan 4.420 nan 0.000 0.260 122 P C 0.692 177.979 177.300 -0.020 0.000 1.172 122 P CA 0.213 63.256 63.100 -0.096 0.000 0.760 122 P CB 0.899 32.548 31.700 -0.085 0.000 0.773 123 K N 4.433 124.856 120.400 0.038 0.000 1.976 123 K HA -0.253 4.050 4.320 -0.029 0.000 0.233 123 K C 0.492 177.168 176.600 0.127 0.000 1.012 123 K CA 1.898 58.264 56.287 0.131 0.000 1.049 123 K CB -0.661 31.905 32.500 0.110 0.000 0.722 123 K HN 0.267 nan 8.250 nan 0.000 0.465 124 E N -0.742 119.499 120.200 0.069 0.000 1.998 124 E HA 0.226 4.558 4.350 -0.029 0.000 0.257 124 E C -0.710 175.887 176.600 -0.004 0.000 1.038 124 E CA 0.239 56.669 56.400 0.050 0.000 0.869 124 E CB 0.549 30.277 29.700 0.047 0.000 1.135 124 E HN 0.461 nan 8.360 nan 0.000 0.430 125 S N 0.771 116.436 115.700 -0.058 0.000 1.962 125 S HA -0.007 4.445 4.470 -0.029 0.000 0.193 125 S C 1.250 175.722 174.600 -0.213 0.000 0.756 125 S CA 0.481 58.622 58.200 -0.098 0.000 1.439 125 S CB -0.519 62.634 63.200 -0.078 0.000 0.887 125 S HN 0.224 nan 8.310 nan 0.000 0.347 126 S N 0.375 115.838 115.700 -0.395 0.000 2.425 126 S HA 0.202 4.655 4.470 -0.029 0.000 0.225 126 S C -0.225 173.702 174.600 -1.122 0.000 1.024 126 S CA 0.610 58.283 58.200 -0.877 0.000 0.951 126 S CB -0.204 62.229 63.200 -1.277 0.000 0.796 126 S HN 0.711 nan 8.310 nan 0.000 0.498 127 W N 1.276 122.536 121.300 -0.067 0.000 2.165 127 W HA 0.437 5.080 4.660 -0.029 0.000 0.288 127 W C -2.560 173.959 176.519 -0.000 0.000 0.900 127 W CA -1.896 55.420 57.345 -0.048 0.000 1.914 127 W CB -0.117 29.289 29.460 -0.091 0.000 2.091 127 W HN 0.046 nan 8.180 nan 0.000 0.399 128 P HA -0.179 nan 4.420 nan 0.000 0.219 128 P C 0.750 178.067 177.300 0.027 0.000 1.146 128 P CA 1.627 64.751 63.100 0.039 0.000 0.808 128 P CB 0.324 32.022 31.700 -0.004 0.000 0.779 129 N N -1.506 117.216 118.700 0.037 0.000 2.275 129 N HA 0.072 4.794 4.740 -0.029 0.000 0.236 129 N C -0.145 175.078 175.510 -0.477 0.000 1.154 129 N CA 0.144 53.088 53.050 -0.176 0.000 0.866 129 N CB 0.232 38.581 38.487 -0.230 0.000 1.093 129 N HN 0.351 nan 8.380 nan 0.000 0.515 130 H N -0.229 118.793 119.070 -0.079 0.000 2.961 130 H HA 0.289 4.828 4.556 -0.029 0.000 0.371 130 H C -0.407 174.860 175.328 -0.102 0.000 1.190 130 H CA -0.656 55.287 56.048 -0.174 0.000 1.138 130 H CB 1.695 31.270 29.762 -0.313 0.000 1.816 130 H HN -0.077 nan 8.280 nan 0.000 0.551 131 N N 0.843 119.533 118.700 -0.016 0.000 2.530 131 N HA 0.063 4.786 4.740 -0.029 0.000 0.277 131 N C 0.758 176.240 175.510 -0.048 0.000 1.168 131 N CA 0.261 53.288 53.050 -0.038 0.000 0.979 131 N CB 1.336 39.774 38.487 -0.081 0.000 1.141 131 N HN 0.711 nan 8.380 nan 0.000 0.459 132 T N -2.685 111.845 114.554 -0.039 0.000 3.275 132 T HA 0.079 4.411 4.350 -0.029 0.000 0.298 132 T C 0.486 175.154 174.700 -0.053 0.000 0.988 132 T CA -0.560 61.512 62.100 -0.047 0.000 0.936 132 T CB -0.336 68.552 68.868 0.034 0.000 1.159 132 T HN 0.477 nan 8.240 nan 0.000 0.519 133 N N 1.276 119.922 118.700 -0.090 0.000 2.270 133 N HA 0.173 4.895 4.740 -0.029 0.000 0.198 133 N C 0.950 176.353 175.510 -0.178 0.000 1.117 133 N CA -0.211 52.785 53.050 -0.091 0.000 0.845 133 N CB -0.356 38.088 38.487 -0.073 0.000 0.980 133 N HN 0.455 nan 8.380 nan 0.000 0.486 134 G N 0.488 109.107 108.800 -0.302 0.000 2.224 134 G HA2 0.313 4.256 3.960 -0.029 0.000 0.239 134 G HA3 0.313 4.256 3.960 -0.029 0.000 0.239 134 G C -0.574 174.086 174.900 -0.399 0.000 1.240 134 G CA 0.074 44.837 45.100 -0.561 0.000 0.896 134 G HN 0.139 nan 8.290 nan 0.000 0.496 135 V N 1.112 120.823 119.914 -0.339 0.000 3.181 135 V HA 0.880 4.982 4.120 -0.029 0.000 0.308 135 V C -0.094 176.039 176.094 0.066 0.000 1.214 135 V CA -0.353 61.927 62.300 -0.032 0.000 1.053 135 V CB 2.776 34.599 31.823 0.000 0.000 1.069 135 V HN 1.100 nan 8.190 nan 0.000 0.441 136 T N 0.852 115.566 114.554 0.267 0.000 2.923 136 T HA 0.603 4.935 4.350 -0.029 0.000 0.311 136 T C 0.578 175.409 174.700 0.219 0.000 1.183 136 T CA 0.393 62.679 62.100 0.309 0.000 1.020 136 T CB 1.747 70.995 68.868 0.633 0.000 1.165 136 T HN 1.093 nan 8.240 nan 0.000 0.482 137 A N 2.464 125.379 122.820 0.159 0.000 2.121 137 A HA 0.361 4.664 4.320 -0.029 0.000 0.218 137 A C 2.343 179.983 177.584 0.094 0.000 1.154 137 A CA 1.679 53.777 52.037 0.102 0.000 0.679 137 A CB -0.831 18.211 19.000 0.069 0.000 0.795 137 A HN 1.158 nan 8.150 nan 0.000 0.458 138 A N -1.659 121.238 122.820 0.128 0.000 2.014 138 A HA -0.002 4.300 4.320 -0.029 0.000 0.218 138 A C 1.213 178.831 177.584 0.058 0.000 1.163 138 A CA 1.286 53.367 52.037 0.074 0.000 0.652 138 A CB -0.574 18.451 19.000 0.042 0.000 0.808 138 A HN 0.547 nan 8.150 nan 0.000 0.449 139 c N 1.463 120.112 118.600 0.081 0.000 2.987 139 c HA 0.481 5.033 4.570 -0.029 0.000 0.262 139 c C 0.969 175.082 174.090 0.039 0.000 1.531 139 c CA -0.718 55.596 56.329 -0.025 0.000 1.571 139 c CB -1.666 40.729 42.510 -0.190 0.000 2.381 139 c HN 0.574 nan 8.230 nan 0.000 0.519 140 S N 0.093 115.830 115.700 0.061 0.000 2.617 140 S HA 0.612 5.065 4.470 -0.029 0.000 0.269 140 S C -0.844 173.841 174.600 0.141 0.000 1.292 140 S CA 0.062 58.316 58.200 0.090 0.000 1.010 140 S CB 1.166 64.405 63.200 0.065 0.000 0.944 140 S HN 0.723 nan 8.310 nan 0.000 0.536 141 H N -0.033 119.046 119.070 0.016 0.000 2.947 141 H HA 0.306 4.844 4.556 -0.030 0.000 0.354 141 H C -0.833 174.503 175.328 0.014 0.000 1.085 141 H CA -0.232 55.823 56.048 0.012 0.000 1.253 141 H CB 0.886 30.657 29.762 0.016 0.000 1.757 141 H HN 0.958 nan 8.280 nan 0.000 0.523 142 E N 3.206 123.185 120.200 -0.368 0.000 2.389 142 E HA -0.218 4.115 4.350 -0.029 0.000 0.243 142 E C 0.698 177.237 176.600 -0.101 0.000 1.154 142 E CA 0.770 57.010 56.400 -0.266 0.000 0.723 142 E CB -1.488 28.045 29.700 -0.279 0.000 1.261 142 E HN 1.167 nan 8.360 nan 0.000 0.390 143 G N 0.586 109.352 108.800 -0.057 0.000 2.233 143 G HA2 -0.392 3.550 3.960 -0.029 0.000 0.270 143 G HA3 -0.392 3.550 3.960 -0.029 0.000 0.270 143 G C 0.095 174.994 174.900 -0.002 0.000 1.011 143 G CA 1.240 46.328 45.100 -0.020 0.000 0.762 143 G HN 0.356 nan 8.290 nan 0.000 0.511 144 K N 0.117 120.525 120.400 0.013 0.000 2.427 144 K HA 0.526 4.828 4.320 -0.029 0.000 0.252 144 K C 0.203 176.841 176.600 0.064 0.000 0.931 144 K CA -0.562 55.744 56.287 0.032 0.000 0.793 144 K CB 1.189 33.704 32.500 0.025 0.000 1.211 144 K HN 0.044 nan 8.250 nan 0.000 0.426 145 S N 1.659 117.394 115.700 0.060 0.000 2.596 145 S HA 0.016 4.469 4.470 -0.029 0.000 0.298 145 S C -0.126 174.537 174.600 0.106 0.000 1.255 145 S CA 0.100 58.349 58.200 0.082 0.000 1.083 145 S CB 0.619 63.857 63.200 0.063 0.000 0.837 145 S HN 0.617 nan 8.310 nan 0.000 0.499 146 S N 1.600 117.385 115.700 0.142 0.000 3.132 146 S HA 0.900 5.353 4.470 -0.029 0.000 0.322 146 S C -1.650 173.113 174.600 0.272 0.000 1.124 146 S CA -0.600 57.702 58.200 0.169 0.000 0.906 146 S CB 0.795 64.082 63.200 0.144 0.000 1.349 146 S HN 0.523 nan 8.310 nan 0.000 0.686 147 F N -0.014 119.943 119.950 0.011 0.000 2.713 147 F HA 0.549 5.062 4.527 -0.024 0.000 0.311 147 F C -1.682 174.095 175.800 -0.037 0.000 1.141 147 F CA -1.131 56.860 58.000 -0.016 0.000 0.939 147 F CB 0.520 39.594 39.000 0.123 0.000 1.325 147 F HN 0.643 nan 8.300 nan 0.000 0.453 148 Y N 3.493 123.367 120.300 -0.710 0.000 2.903 148 Y HA 0.083 4.616 4.550 -0.029 0.000 0.338 148 Y C 1.594 177.417 175.900 -0.128 0.000 1.265 148 Y CA 0.221 58.058 58.100 -0.439 0.000 1.532 148 Y CB 0.315 38.409 38.460 -0.610 0.000 1.293 148 Y HN 0.320 nan 8.280 nan 0.000 0.609 149 R N 1.335 121.883 120.500 0.079 0.000 2.236 149 R HA -0.023 4.300 4.340 -0.029 0.000 0.208 149 R C 0.303 176.660 176.300 0.095 0.000 1.036 149 R CA 0.579 56.714 56.100 0.059 0.000 1.001 149 R CB -0.176 30.096 30.300 -0.045 0.000 0.896 149 R HN 0.649 nan 8.270 nan 0.000 0.464 150 N N 0.163 118.924 118.700 0.102 0.000 2.236 150 N HA 0.172 4.894 4.740 -0.029 0.000 0.196 150 N C 0.123 175.725 175.510 0.153 0.000 1.114 150 N CA 0.189 53.321 53.050 0.136 0.000 0.859 150 N CB 1.021 39.524 38.487 0.027 0.000 0.982 150 N HN 0.101 nan 8.380 nan 0.000 0.493 151 L N 0.287 121.626 121.223 0.194 0.000 2.327 151 L HA 0.581 4.904 4.340 -0.029 0.000 0.258 151 L C -0.719 176.407 176.870 0.427 0.000 1.024 151 L CA -0.795 54.190 54.840 0.241 0.000 0.825 151 L CB 2.437 44.608 42.059 0.188 0.000 1.386 151 L HN -0.273 nan 8.230 nan 0.000 0.417 152 L N 0.743 122.150 121.223 0.307 0.000 2.381 152 L HA 0.365 4.687 4.340 -0.029 0.000 0.274 152 L C -1.340 175.557 176.870 0.046 0.000 0.988 152 L CA -0.341 54.612 54.840 0.188 0.000 0.824 152 L CB 2.471 44.537 42.059 0.012 0.000 1.263 152 L HN 0.579 nan 8.230 nan 0.000 0.410 153 W N 6.080 127.145 121.300 -0.392 0.000 2.433 153 W HA 0.368 5.020 4.660 -0.013 0.000 0.331 153 W C -0.929 175.398 176.519 -0.320 0.000 1.110 153 W CA -0.947 56.105 57.345 -0.488 0.000 1.450 153 W CB 0.355 29.263 29.460 -0.921 0.000 1.348 153 W HN 0.319 nan 8.180 nan 0.000 0.415 154 L N 6.890 128.185 121.223 0.120 0.000 2.349 154 L HA 0.422 4.744 4.340 -0.029 0.000 0.275 154 L C 0.990 178.044 176.870 0.307 0.000 1.115 154 L CA -0.051 54.789 54.840 -0.000 0.000 0.820 154 L CB 0.909 42.786 42.059 -0.303 0.000 1.135 154 L HN 0.359 nan 8.230 nan 0.000 0.445 155 T N -2.030 112.619 114.554 0.159 0.000 2.838 155 T HA 0.285 4.617 4.350 -0.029 0.000 0.292 155 T C -0.473 174.345 174.700 0.198 0.000 1.113 155 T CA -0.965 61.264 62.100 0.215 0.000 1.008 155 T CB 1.955 70.733 68.868 -0.150 0.000 1.259 155 T HN 0.547 nan 8.240 nan 0.000 0.520 156 E N 1.010 121.348 120.200 0.230 0.000 2.437 156 E HA 0.042 4.374 4.350 -0.029 0.000 0.263 156 E C -0.797 175.789 176.600 -0.022 0.000 1.030 156 E CA 0.112 56.598 56.400 0.143 0.000 0.934 156 E CB 0.570 30.331 29.700 0.102 0.000 0.943 156 E HN 0.737 nan 8.360 nan 0.000 0.444 157 K N 3.542 123.893 120.400 -0.081 0.000 2.502 157 K HA 0.133 4.436 4.320 -0.029 0.000 0.254 157 K C -0.760 175.791 176.600 -0.082 0.000 0.947 157 K CA -0.278 55.950 56.287 -0.099 0.000 0.834 157 K CB 0.514 32.928 32.500 -0.143 0.000 1.112 157 K HN 0.616 nan 8.250 nan 0.000 0.427 158 E N 2.497 122.660 120.200 -0.062 0.000 2.586 158 E HA -0.261 4.072 4.350 -0.029 0.000 0.259 158 E C 0.440 177.016 176.600 -0.039 0.000 1.107 158 E CA 0.635 57.005 56.400 -0.049 0.000 0.754 158 E CB -1.529 28.140 29.700 -0.051 0.000 1.335 158 E HN 1.182 nan 8.360 nan 0.000 0.411 159 G N -0.588 108.192 108.800 -0.032 0.000 2.176 159 G HA2 -0.331 3.612 3.960 -0.029 0.000 0.253 159 G HA3 -0.331 3.612 3.960 -0.029 0.000 0.253 159 G C 0.070 174.971 174.900 0.002 0.000 0.979 159 G CA 0.423 45.513 45.100 -0.016 0.000 0.641 159 G HN 0.718 nan 8.290 nan 0.000 0.530 160 S N -1.121 114.575 115.700 -0.006 0.000 2.541 160 S HA 0.692 5.145 4.470 -0.029 0.000 0.280 160 S C -1.155 173.461 174.600 0.026 0.000 1.112 160 S CA -0.538 57.671 58.200 0.015 0.000 0.925 160 S CB 1.657 64.844 63.200 -0.021 0.000 1.067 160 S HN 0.969 nan 8.310 nan 0.000 0.479 161 Y N 4.724 125.012 120.300 -0.021 0.000 2.749 161 Y HA 0.447 4.977 4.550 -0.033 0.000 0.343 161 Y C -2.630 173.311 175.900 0.069 0.000 1.015 161 Y CA -2.128 55.994 58.100 0.037 0.000 1.270 161 Y CB 1.108 39.660 38.460 0.153 0.000 1.097 161 Y HN 0.496 nan 8.280 nan 0.000 0.571 162 P HA 0.045 nan 4.420 nan 0.000 0.272 162 P C -0.837 176.626 177.300 0.272 0.000 1.223 162 P CA -0.236 62.936 63.100 0.120 0.000 0.784 162 P CB 0.786 32.473 31.700 -0.022 0.000 0.923 163 K N 1.813 122.328 120.400 0.192 0.000 2.472 163 K HA 0.081 4.383 4.320 -0.029 0.000 0.280 163 K C 0.094 176.793 176.600 0.164 0.000 1.028 163 K CA 0.137 56.521 56.287 0.162 0.000 1.045 163 K CB -0.265 32.306 32.500 0.119 0.000 0.902 163 K HN 0.345 nan 8.250 nan 0.000 0.478 164 L N 0.846 122.149 121.223 0.133 0.000 2.334 164 L HA 0.645 4.968 4.340 -0.029 0.000 0.272 164 L C -0.623 176.299 176.870 0.086 0.000 1.020 164 L CA -0.419 54.488 54.840 0.111 0.000 0.812 164 L CB 1.363 43.415 42.059 -0.012 0.000 1.264 164 L HN 0.454 nan 8.230 nan 0.000 0.439 165 K N 1.848 122.299 120.400 0.086 0.000 2.619 165 K HA 0.480 4.782 4.320 -0.029 0.000 0.251 165 K C -1.823 174.802 176.600 0.041 0.000 0.987 165 K CA -0.460 55.874 56.287 0.078 0.000 0.844 165 K CB 1.129 33.672 32.500 0.071 0.000 1.237 165 K HN 0.869 nan 8.250 nan 0.000 0.447 166 N N 1.063 119.790 118.700 0.044 0.000 2.242 166 N HA 0.480 5.202 4.740 -0.029 0.000 0.292 166 N C -1.660 173.967 175.510 0.194 0.000 1.125 166 N CA -0.371 52.654 53.050 -0.042 0.000 0.783 166 N CB 2.500 40.681 38.487 -0.510 0.000 1.558 166 N HN 0.522 nan 8.380 nan 0.000 0.472 167 S N 0.683 116.557 115.700 0.291 0.000 2.634 167 S HA 0.581 5.034 4.470 -0.029 0.000 0.296 167 S C -1.698 173.183 174.600 0.468 0.000 1.104 167 S CA -0.481 57.943 58.200 0.374 0.000 0.920 167 S CB 1.897 65.205 63.200 0.180 0.000 1.111 167 S HN 0.514 nan 8.310 nan 0.000 0.493 168 Y N 0.823 121.248 120.300 0.208 0.000 2.441 168 Y HA 0.590 5.123 4.550 -0.029 0.000 0.334 168 Y C -1.710 174.220 175.900 0.049 0.000 1.061 168 Y CA -0.782 57.342 58.100 0.040 0.000 1.032 168 Y CB 0.837 39.195 38.460 -0.170 0.000 1.266 168 Y HN 0.415 nan 8.280 nan 0.000 0.441 169 V N 5.902 125.337 119.914 -0.800 0.000 2.394 169 V HA 0.251 4.353 4.120 -0.029 0.000 0.282 169 V C -0.186 175.303 176.094 -1.008 0.000 1.031 169 V CA -0.966 60.958 62.300 -0.626 0.000 0.881 169 V CB 1.308 32.946 31.823 -0.309 0.000 0.982 169 V HN 0.768 nan 8.190 nan 0.000 0.451 170 N N 4.563 122.914 118.700 -0.580 0.000 2.402 170 N HA 0.142 4.864 4.740 -0.029 0.000 0.259 170 N C 0.229 175.638 175.510 -0.168 0.000 1.167 170 N CA 0.191 53.068 53.050 -0.287 0.000 0.949 170 N CB 0.361 38.854 38.487 0.009 0.000 1.212 170 N HN 0.636 nan 8.380 nan 0.000 0.493 171 K N 2.560 122.867 120.400 -0.156 0.000 2.618 171 K HA 0.203 4.506 4.320 -0.029 0.000 0.207 171 K C 0.606 177.160 176.600 -0.078 0.000 1.058 171 K CA -0.332 55.894 56.287 -0.102 0.000 1.086 171 K CB 0.715 33.151 32.500 -0.107 0.000 0.827 171 K HN 0.257 nan 8.250 nan 0.000 0.481 172 K N -0.194 120.167 120.400 -0.066 0.000 2.418 172 K HA 0.051 4.354 4.320 -0.029 0.000 0.195 172 K C 1.109 177.686 176.600 -0.038 0.000 1.035 172 K CA 0.743 56.978 56.287 -0.086 0.000 1.003 172 K CB 0.436 32.867 32.500 -0.116 0.000 0.793 172 K HN 0.444 nan 8.250 nan 0.000 0.494 173 G N 1.904 110.695 108.800 -0.016 0.000 2.153 173 G HA2 -0.303 3.640 3.960 -0.029 0.000 0.252 173 G HA3 -0.303 3.640 3.960 -0.029 0.000 0.252 173 G C -0.091 174.820 174.900 0.019 0.000 0.994 173 G CA 0.782 45.882 45.100 -0.001 0.000 0.698 173 G HN 0.344 nan 8.290 nan 0.000 0.521 174 K N -0.556 119.865 120.400 0.035 0.000 2.556 174 K HA 0.403 4.705 4.320 -0.029 0.000 0.274 174 K C -0.361 176.296 176.600 0.095 0.000 0.966 174 K CA -0.999 55.324 56.287 0.061 0.000 0.865 174 K CB 1.730 34.269 32.500 0.064 0.000 1.444 174 K HN 0.205 nan 8.250 nan 0.000 0.433 175 E N 0.882 121.149 120.200 0.111 0.000 2.413 175 E HA 0.094 4.427 4.350 -0.029 0.000 0.263 175 E C -0.832 175.884 176.600 0.193 0.000 1.015 175 E CA -0.021 56.467 56.400 0.146 0.000 0.916 175 E CB 0.797 30.584 29.700 0.144 0.000 0.947 175 E HN 0.057 nan 8.360 nan 0.000 0.440 176 V N 4.320 124.373 119.914 0.232 0.000 2.409 176 V HA 0.138 4.241 4.120 -0.029 0.000 0.291 176 V C -0.618 175.642 176.094 0.278 0.000 1.020 176 V CA -0.777 61.699 62.300 0.293 0.000 0.848 176 V CB 1.349 33.405 31.823 0.389 0.000 0.990 176 V HN 0.450 nan 8.190 nan 0.000 0.430 177 L N 7.617 129.005 121.223 0.275 0.000 2.315 177 L HA 0.635 4.957 4.340 -0.029 0.000 0.283 177 L C -0.304 176.740 176.870 0.289 0.000 1.089 177 L CA 0.423 55.434 54.840 0.286 0.000 0.833 177 L CB 1.358 43.540 42.059 0.205 0.000 1.170 177 L HN 0.506 nan 8.230 nan 0.000 0.442 178 V N 7.020 127.138 119.914 0.341 0.000 2.495 178 V HA 0.661 4.763 4.120 -0.029 0.000 0.298 178 V C -0.803 175.592 176.094 0.501 0.000 1.031 178 V CA -0.503 62.006 62.300 0.348 0.000 0.871 178 V CB 1.714 33.756 31.823 0.365 0.000 0.988 178 V HN 0.782 nan 8.190 nan 0.000 0.432 179 L N 6.875 128.336 121.223 0.397 0.000 2.319 179 L HA 0.944 5.267 4.340 -0.029 0.000 0.267 179 L C -0.518 176.595 176.870 0.405 0.000 1.011 179 L CA -0.178 54.841 54.840 0.298 0.000 0.818 179 L CB 1.936 44.065 42.059 0.118 0.000 1.316 179 L HN 0.955 nan 8.230 nan 0.000 0.432 180 W N 0.094 121.444 121.300 0.084 0.000 2.937 180 W HA 0.836 5.477 4.660 -0.031 0.000 0.360 180 W C -0.934 175.549 176.519 -0.061 0.000 1.215 180 W CA -0.961 56.392 57.345 0.012 0.000 1.183 180 W CB 0.771 30.300 29.460 0.116 0.000 1.458 180 W HN 0.653 nan 8.180 nan 0.000 0.574 181 G N 0.698 109.505 108.800 0.012 0.000 2.733 181 G HA2 0.775 4.718 3.960 -0.029 0.000 0.288 181 G HA3 0.775 4.718 3.960 -0.029 0.000 0.288 181 G C -2.168 172.639 174.900 -0.154 0.000 1.373 181 G CA -1.102 43.838 45.100 -0.267 0.000 0.895 181 G HN 0.534 nan 8.290 nan 0.000 0.479 182 I N 1.062 121.479 120.570 -0.255 0.000 2.500 182 I HA 0.261 4.413 4.170 -0.029 0.000 0.286 182 I C -0.602 175.314 176.117 -0.336 0.000 1.063 182 I CA -0.692 60.441 61.300 -0.279 0.000 1.062 182 I CB 1.459 39.325 38.000 -0.224 0.000 1.223 182 I HN 0.613 nan 8.210 nan 0.000 0.435 183 H N 6.570 125.361 119.070 -0.464 0.000 2.487 183 H HA 0.359 4.898 4.556 -0.028 0.000 0.333 183 H C -1.028 174.087 175.328 -0.354 0.000 1.114 183 H CA -0.161 55.670 56.048 -0.362 0.000 1.310 183 H CB 1.029 30.602 29.762 -0.315 0.000 1.462 183 H HN 0.503 nan 8.280 nan 0.000 0.516 184 H N 5.695 124.323 119.070 -0.736 0.000 2.786 184 H HA 0.218 4.757 4.556 -0.029 0.000 0.284 184 H C -2.433 172.621 175.328 -0.456 0.000 1.104 184 H CA -1.687 54.108 56.048 -0.422 0.000 1.339 184 H CB 1.425 31.085 29.762 -0.171 0.000 1.427 184 H HN 0.501 nan 8.280 nan 0.000 0.497 185 P HA -0.022 nan 4.420 nan 0.000 0.269 185 P C -1.681 175.679 177.300 0.099 0.000 1.217 185 P CA -1.016 62.136 63.100 0.085 0.000 0.783 185 P CB 0.907 32.735 31.700 0.215 0.000 0.898 186 P HA -0.023 nan 4.420 nan 0.000 0.240 186 P C -0.465 176.882 177.300 0.080 0.000 1.190 186 P CA 1.109 64.268 63.100 0.098 0.000 0.781 186 P CB 0.352 32.116 31.700 0.106 0.000 0.931 187 N N -1.511 117.240 118.700 0.086 0.000 2.591 187 N HA 0.062 4.785 4.740 -0.029 0.000 0.263 187 N C 0.543 176.096 175.510 0.070 0.000 1.308 187 N CA -0.408 52.682 53.050 0.067 0.000 0.837 187 N CB 0.971 39.491 38.487 0.056 0.000 1.548 187 N HN -0.284 nan 8.380 nan 0.000 0.493 188 S N 0.713 116.448 115.700 0.057 0.000 2.399 188 S HA -0.157 4.295 4.470 -0.029 0.000 0.231 188 S C 1.414 176.043 174.600 0.048 0.000 1.022 188 S CA 0.757 58.990 58.200 0.056 0.000 0.983 188 S CB -0.337 62.889 63.200 0.044 0.000 0.803 188 S HN 0.596 nan 8.310 nan 0.000 0.480 189 K N 1.226 121.649 120.400 0.039 0.000 2.044 189 K HA -0.182 4.120 4.320 -0.029 0.000 0.210 189 K C 2.441 179.054 176.600 0.021 0.000 1.049 189 K CA 1.796 58.098 56.287 0.026 0.000 0.927 189 K CB -0.256 32.257 32.500 0.022 0.000 0.713 189 K HN 0.654 nan 8.250 nan 0.000 0.443 190 E N 0.904 121.126 120.200 0.038 0.000 2.106 190 E HA -0.268 4.065 4.350 -0.029 0.000 0.192 190 E C 2.173 178.788 176.600 0.024 0.000 0.984 190 E CA 1.157 57.577 56.400 0.032 0.000 0.806 190 E CB 0.097 29.848 29.700 0.086 0.000 0.750 190 E HN 0.165 nan 8.360 nan 0.000 0.458 191 Q N 0.859 120.713 119.800 0.089 0.000 2.061 191 Q HA -0.240 4.083 4.340 -0.029 0.000 0.204 191 Q C 2.006 178.059 176.000 0.089 0.000 0.984 191 Q CA 2.285 58.185 55.803 0.160 0.000 0.846 191 Q CB -0.129 28.702 28.738 0.156 0.000 0.902 191 Q HN 0.379 nan 8.270 nan 0.000 0.421 192 Q N -0.567 119.259 119.800 0.043 0.000 2.083 192 Q HA -0.113 4.210 4.340 -0.029 0.000 0.198 192 Q C 1.947 177.931 176.000 -0.027 0.000 0.969 192 Q CA 1.231 57.047 55.803 0.021 0.000 0.838 192 Q CB -0.166 28.585 28.738 0.022 0.000 0.900 192 Q HN 0.460 nan 8.270 nan 0.000 0.436 193 N N 0.468 119.136 118.700 -0.054 0.000 2.166 193 N HA -0.135 4.588 4.740 -0.029 0.000 0.186 193 N C 1.438 176.848 175.510 -0.167 0.000 1.019 193 N CA 1.125 54.122 53.050 -0.087 0.000 0.856 193 N CB 0.026 38.466 38.487 -0.078 0.000 0.993 193 N HN 0.155 nan 8.380 nan 0.000 0.426 194 L N -1.797 119.241 121.223 -0.309 0.000 2.202 194 L HA 0.030 4.353 4.340 -0.029 0.000 0.205 194 L C 0.692 177.213 176.870 -0.582 0.000 1.083 194 L CA 0.666 55.151 54.840 -0.593 0.000 0.790 194 L CB -0.099 41.328 42.059 -1.052 0.000 0.942 194 L HN 0.240 nan 8.230 nan 0.000 0.452 195 Y N -1.409 118.882 120.300 -0.015 0.000 2.641 195 Y HA 0.177 4.715 4.550 -0.021 0.000 0.248 195 Y C 1.561 177.414 175.900 -0.078 0.000 1.170 195 Y CA -0.157 57.864 58.100 -0.131 0.000 1.201 195 Y CB 0.392 38.626 38.460 -0.376 0.000 1.232 195 Y HN 0.113 nan 8.280 nan 0.000 0.537 196 Q N 1.057 120.904 119.800 0.079 0.000 2.005 196 Q HA -0.374 3.948 4.340 -0.029 0.000 0.173 196 Q C -0.788 175.246 176.000 0.057 0.000 2.929 196 Q CA 2.194 58.039 55.803 0.070 0.000 0.200 196 Q CB -1.518 27.286 28.738 0.109 0.000 0.211 196 Q HN 0.670 nan 8.270 nan 0.000 0.373 197 N N 1.812 120.541 118.700 0.049 0.000 2.420 197 N HA 0.109 4.832 4.740 -0.029 0.000 0.262 197 N C 0.362 175.892 175.510 0.034 0.000 1.144 197 N CA 0.535 53.604 53.050 0.031 0.000 0.952 197 N CB 0.908 39.398 38.487 0.005 0.000 1.081 197 N HN 0.343 nan 8.380 nan 0.000 0.480 198 E N 2.520 122.743 120.200 0.040 0.000 2.110 198 E HA -0.177 4.156 4.350 -0.029 0.000 0.193 198 E C -0.319 176.304 176.600 0.039 0.000 0.988 198 E CA 0.888 57.313 56.400 0.043 0.000 0.804 198 E CB 0.248 29.970 29.700 0.038 0.000 0.745 198 E HN 0.504 nan 8.360 nan 0.000 0.458 199 N N 0.420 119.143 118.700 0.038 0.000 2.626 199 N HA 0.298 5.021 4.740 -0.029 0.000 0.242 199 N C -1.261 174.282 175.510 0.054 0.000 1.005 199 N CA -0.036 53.041 53.050 0.045 0.000 0.905 199 N CB 1.680 40.197 38.487 0.050 0.000 1.128 199 N HN 0.091 nan 8.380 nan 0.000 0.512 200 A N 1.824 124.653 122.820 0.016 0.000 2.309 200 A HA 0.870 5.172 4.320 -0.029 0.000 0.317 200 A C -1.143 176.469 177.584 0.046 0.000 1.134 200 A CA -0.464 51.550 52.037 -0.038 0.000 0.866 200 A CB 1.081 19.951 19.000 -0.216 0.000 1.329 200 A HN 0.587 nan 8.150 nan 0.000 0.477 201 Y N -3.251 117.000 120.300 -0.081 0.000 2.656 201 Y HA 0.690 5.223 4.550 -0.027 0.000 0.334 201 Y C -1.548 174.333 175.900 -0.031 0.000 1.179 201 Y CA -1.358 56.716 58.100 -0.043 0.000 1.050 201 Y CB 0.760 39.206 38.460 -0.023 0.000 1.308 201 Y HN 0.522 nan 8.280 nan 0.000 0.456 202 V N 1.941 121.920 119.914 0.109 0.000 2.789 202 V HA 0.727 4.830 4.120 -0.029 0.000 0.311 202 V C -0.924 175.367 176.094 0.329 0.000 1.073 202 V CA -0.520 61.829 62.300 0.081 0.000 0.921 202 V CB 1.847 33.707 31.823 0.062 0.000 1.009 202 V HN 0.888 nan 8.190 nan 0.000 0.426 203 S N 3.161 118.989 115.700 0.213 0.000 2.557 203 S HA 0.825 5.277 4.470 -0.029 0.000 0.291 203 S C -1.333 173.241 174.600 -0.042 0.000 1.116 203 S CA -0.422 57.864 58.200 0.142 0.000 0.992 203 S CB 1.623 64.922 63.200 0.165 0.000 1.028 203 S HN 0.518 nan 8.310 nan 0.000 0.484 204 V N 5.122 124.987 119.914 -0.083 0.000 2.483 204 V HA 0.716 4.818 4.120 -0.029 0.000 0.297 204 V C -0.827 175.201 176.094 -0.110 0.000 1.027 204 V CA -0.537 61.525 62.300 -0.397 0.000 0.855 204 V CB 1.610 33.027 31.823 -0.676 0.000 0.995 204 V HN 0.755 nan 8.190 nan 0.000 0.424 205 V N 3.679 123.498 119.914 -0.158 0.000 2.888 205 V HA 0.821 4.923 4.120 -0.029 0.000 0.309 205 V C 0.038 176.138 176.094 0.009 0.000 1.114 205 V CA -0.205 62.090 62.300 -0.008 0.000 0.940 205 V CB 2.496 34.297 31.823 -0.038 0.000 1.021 205 V HN 1.037 nan 8.190 nan 0.000 0.426 206 T N -0.876 113.730 114.554 0.087 0.000 2.626 206 T HA 0.361 4.693 4.350 -0.029 0.000 0.279 206 T C 1.154 175.894 174.700 0.066 0.000 0.983 206 T CA 0.252 62.399 62.100 0.078 0.000 1.059 206 T CB 1.458 70.394 68.868 0.113 0.000 1.396 206 T HN 0.837 nan 8.240 nan 0.000 0.519 207 S N -0.103 115.633 115.700 0.061 0.000 2.481 207 S HA -0.037 4.415 4.470 -0.029 0.000 0.231 207 S C 1.102 175.732 174.600 0.050 0.000 0.996 207 S CA 1.039 59.264 58.200 0.043 0.000 0.942 207 S CB -1.085 62.136 63.200 0.035 0.000 0.768 207 S HN 0.919 nan 8.310 nan 0.000 0.520 208 N N -1.580 117.170 118.700 0.084 0.000 2.160 208 N HA 0.192 4.915 4.740 -0.029 0.000 0.226 208 N C -0.651 174.936 175.510 0.128 0.000 1.256 208 N CA -0.664 52.437 53.050 0.084 0.000 0.890 208 N CB 0.207 38.747 38.487 0.088 0.000 1.116 208 N HN 0.403 nan 8.380 nan 0.000 0.517 209 Y N 1.367 121.667 120.300 0.001 0.000 2.462 209 Y HA 0.532 5.064 4.550 -0.030 0.000 0.346 209 Y C -1.557 174.322 175.900 -0.034 0.000 0.976 209 Y CA -1.091 57.007 58.100 -0.003 0.000 1.044 209 Y CB 1.833 40.310 38.460 0.028 0.000 1.230 209 Y HN 0.017 nan 8.280 nan 0.000 0.455 210 N N 4.900 123.240 118.700 -0.599 0.000 2.699 210 N HA 0.298 5.020 4.740 -0.029 0.000 0.271 210 N C -2.002 173.179 175.510 -0.549 0.000 1.216 210 N CA -0.502 52.307 53.050 -0.401 0.000 0.844 210 N CB 0.984 39.335 38.487 -0.227 0.000 1.462 210 N HN 0.874 nan 8.380 nan 0.000 0.555 211 R N 1.839 122.053 120.500 -0.477 0.000 2.698 211 R HA 0.555 4.878 4.340 -0.029 0.000 0.275 211 R C -1.322 174.672 176.300 -0.511 0.000 1.001 211 R CA -0.748 55.032 56.100 -0.534 0.000 0.896 211 R CB 1.777 31.704 30.300 -0.620 0.000 1.218 211 R HN 0.473 nan 8.270 nan 0.000 0.462 212 R N 3.560 123.676 120.500 -0.639 0.000 2.599 212 R HA 0.417 4.740 4.340 -0.029 0.000 0.295 212 R C -1.607 174.314 176.300 -0.632 0.000 0.963 212 R CA -0.432 55.408 56.100 -0.432 0.000 0.883 212 R CB 0.944 31.111 30.300 -0.221 0.000 1.171 212 R HN 0.384 nan 8.270 nan 0.000 0.450 213 F N 1.260 121.207 119.950 -0.005 0.000 2.482 213 F HA 0.408 4.918 4.527 -0.028 0.000 0.331 213 F C 0.093 175.906 175.800 0.022 0.000 1.115 213 F CA -0.683 57.309 58.000 -0.014 0.000 0.955 213 F CB 2.529 41.491 39.000 -0.065 0.000 1.136 213 F HN 0.254 nan 8.300 nan 0.000 0.452 214 T N 3.785 118.453 114.554 0.190 0.000 2.792 214 T HA 0.437 4.770 4.350 -0.029 0.000 0.280 214 T C -2.665 172.122 174.700 0.145 0.000 0.990 214 T CA -1.592 60.587 62.100 0.132 0.000 0.960 214 T CB 1.681 70.603 68.868 0.090 0.000 0.939 214 T HN 0.156 nan 8.240 nan 0.000 0.439 215 P HA 0.185 nan 4.420 nan 0.000 0.268 215 P C -0.570 176.845 177.300 0.190 0.000 1.204 215 P CA -0.196 62.928 63.100 0.040 0.000 0.768 215 P CB 0.474 32.129 31.700 -0.076 0.000 0.842 216 E N 2.804 123.225 120.200 0.368 0.000 2.149 216 E HA 0.307 4.639 4.350 -0.029 0.000 0.255 216 E C -0.625 176.059 176.600 0.141 0.000 0.888 216 E CA -0.647 55.856 56.400 0.173 0.000 0.742 216 E CB 0.815 30.565 29.700 0.083 0.000 1.164 216 E HN 0.281 nan 8.360 nan 0.000 0.422 217 I N 2.763 123.392 120.570 0.098 0.000 2.365 217 I HA 0.477 4.630 4.170 -0.029 0.000 0.291 217 I C 0.048 176.199 176.117 0.056 0.000 1.004 217 I CA 0.028 61.375 61.300 0.079 0.000 1.311 217 I CB 1.388 39.432 38.000 0.074 0.000 1.401 217 I HN 0.566 nan 8.210 nan 0.000 0.491 218 A N 4.650 127.501 122.820 0.052 0.000 2.590 218 A HA 0.501 4.803 4.320 -0.029 0.000 0.296 218 A C -1.015 176.594 177.584 0.042 0.000 1.050 218 A CA -0.918 51.143 52.037 0.040 0.000 0.697 218 A CB 0.604 19.620 19.000 0.028 0.000 1.277 218 A HN 0.607 nan 8.150 nan 0.000 0.411 219 E N 1.094 121.317 120.200 0.037 0.000 2.414 219 E HA 0.397 4.730 4.350 -0.029 0.000 0.263 219 E C -0.151 176.469 176.600 0.032 0.000 1.000 219 E CA 0.285 56.707 56.400 0.038 0.000 0.914 219 E CB 0.513 30.232 29.700 0.031 0.000 0.948 219 E HN 0.490 nan 8.360 nan 0.000 0.444 220 R N 2.846 123.367 120.500 0.035 0.000 2.740 220 R HA 0.403 4.726 4.340 -0.029 0.000 0.273 220 R C -2.664 173.651 176.300 0.024 0.000 0.998 220 R CA -2.225 53.891 56.100 0.027 0.000 0.900 220 R CB 0.769 31.085 30.300 0.028 0.000 1.223 220 R HN 0.333 nan 8.270 nan 0.000 0.466 221 P HA 0.011 nan 4.420 nan 0.000 0.267 221 P C -0.891 176.416 177.300 0.011 0.000 1.200 221 P CA -0.057 63.051 63.100 0.013 0.000 0.772 221 P CB 0.525 32.231 31.700 0.010 0.000 0.855 222 K N 1.186 121.591 120.400 0.008 0.000 2.249 222 K HA 0.385 4.687 4.320 -0.029 0.000 0.280 222 K C -0.714 175.879 176.600 -0.011 0.000 1.033 222 K CA -0.482 55.805 56.287 0.000 0.000 0.946 222 K CB 0.702 33.204 32.500 0.003 0.000 1.005 222 K HN 0.162 nan 8.250 nan 0.000 0.469 223 V N 4.118 124.015 119.914 -0.029 0.000 2.531 223 V HA 0.285 4.388 4.120 -0.029 0.000 0.301 223 V C 0.327 176.383 176.094 -0.063 0.000 1.034 223 V CA -0.868 61.411 62.300 -0.035 0.000 0.865 223 V CB 1.380 33.186 31.823 -0.029 0.000 0.995 223 V HN 0.848 nan 8.190 nan 0.000 0.424 224 R N 2.690 123.163 120.500 -0.045 0.000 3.525 224 R HA -0.224 4.098 4.340 -0.029 0.000 0.276 224 R C 0.491 176.760 176.300 -0.053 0.000 1.116 224 R CA 0.928 56.999 56.100 -0.048 0.000 0.745 224 R CB -1.183 29.076 30.300 -0.068 0.000 1.185 224 R HN 1.076 nan 8.270 nan 0.000 0.454 225 D N -0.820 119.559 120.400 -0.034 0.000 3.041 225 D HA -0.155 4.467 4.640 -0.029 0.000 0.220 225 D C -0.776 175.510 176.300 -0.024 0.000 1.157 225 D CA 1.676 55.665 54.000 -0.018 0.000 0.876 225 D CB -0.053 40.745 40.800 -0.004 0.000 1.107 225 D HN 0.339 nan 8.370 nan 0.000 0.422 226 Q N -0.789 118.971 119.800 -0.066 0.000 2.331 226 Q HA 0.712 5.034 4.340 -0.029 0.000 0.267 226 Q C 0.676 176.665 176.000 -0.018 0.000 1.006 226 Q CA 0.202 55.959 55.803 -0.076 0.000 0.818 226 Q CB 1.681 30.219 28.738 -0.333 0.000 1.276 226 Q HN 0.147 nan 8.270 nan 0.000 0.450 227 A N 2.316 125.168 122.820 0.053 0.000 2.081 227 A HA 0.260 4.563 4.320 -0.029 0.000 0.214 227 A C 1.017 178.669 177.584 0.112 0.000 1.158 227 A CA 0.867 52.945 52.037 0.068 0.000 0.724 227 A CB 0.006 19.051 19.000 0.074 0.000 0.826 227 A HN 0.651 nan 8.150 nan 0.000 0.463 228 G N -0.524 108.398 108.800 0.203 0.000 2.616 228 G HA2 0.504 4.446 3.960 -0.029 0.000 0.268 228 G HA3 0.504 4.446 3.960 -0.029 0.000 0.268 228 G C -0.151 174.942 174.900 0.322 0.000 1.213 228 G CA -0.497 44.795 45.100 0.320 0.000 0.926 228 G HN 0.239 nan 8.290 nan 0.000 0.523 229 R N -0.872 119.830 120.500 0.336 0.000 2.808 229 R HA 0.533 4.855 4.340 -0.029 0.000 0.272 229 R C -1.182 175.318 176.300 0.332 0.000 0.995 229 R CA -0.871 55.420 56.100 0.317 0.000 0.917 229 R CB 2.125 32.489 30.300 0.107 0.000 1.217 229 R HN 0.570 nan 8.270 nan 0.000 0.471 230 M N 2.060 121.817 119.600 0.262 0.000 2.165 230 M HA 0.370 4.832 4.480 -0.029 0.000 0.283 230 M C -1.502 174.548 176.300 -0.416 0.000 0.978 230 M CA -0.584 54.658 55.300 -0.097 0.000 0.948 230 M CB 1.563 34.039 32.600 -0.207 0.000 1.599 230 M HN 0.339 nan 8.290 nan 0.000 0.450 231 N N 3.347 121.832 118.700 -0.358 0.000 2.456 231 N HA 0.423 5.145 4.740 -0.029 0.000 0.288 231 N C -1.804 173.177 175.510 -0.882 0.000 1.059 231 N CA 0.011 52.792 53.050 -0.447 0.000 0.946 231 N CB 0.948 39.380 38.487 -0.092 0.000 1.150 231 N HN 0.437 nan 8.380 nan 0.000 0.479 232 Y N 1.270 121.113 120.300 -0.761 0.000 2.387 232 Y HA 0.472 5.005 4.550 -0.029 0.000 0.336 232 Y C -0.389 174.739 175.900 -1.286 0.000 1.067 232 Y CA -0.627 56.871 58.100 -1.003 0.000 1.114 232 Y CB 0.935 38.597 38.460 -1.331 0.000 1.208 232 Y HN 0.395 nan 8.280 nan 0.000 0.458 233 Y N 1.235 121.048 120.300 -0.811 0.000 2.605 233 Y HA 0.585 5.116 4.550 -0.030 0.000 0.343 233 Y C -0.661 174.693 175.900 -0.910 0.000 1.036 233 Y CA -1.798 55.792 58.100 -0.849 0.000 1.065 233 Y CB 2.099 39.884 38.460 -1.125 0.000 1.288 233 Y HN 0.705 nan 8.280 nan 0.000 0.481 234 W N -0.611 120.374 121.300 -0.525 0.000 3.066 234 W HA 0.728 5.370 4.660 -0.030 0.000 0.330 234 W C -2.014 174.483 176.519 -0.038 0.000 1.253 234 W CA -0.992 56.206 57.345 -0.245 0.000 1.187 234 W CB 1.502 30.959 29.460 -0.004 0.000 1.434 234 W HN 0.649 nan 8.180 nan 0.000 0.572 235 T N 0.910 115.634 114.554 0.283 0.000 2.830 235 T HA 0.535 4.868 4.350 -0.029 0.000 0.322 235 T C -1.826 173.060 174.700 0.311 0.000 1.501 235 T CA -0.640 61.483 62.100 0.039 0.000 1.036 235 T CB 1.406 70.046 68.868 -0.380 0.000 1.379 235 T HN 0.462 nan 8.240 nan 0.000 0.493 236 L N 3.425 124.805 121.223 0.261 0.000 2.272 236 L HA 0.603 4.926 4.340 -0.029 0.000 0.289 236 L C -0.598 176.390 176.870 0.196 0.000 1.032 236 L CA -0.991 54.012 54.840 0.272 0.000 0.810 236 L CB 1.405 43.632 42.059 0.280 0.000 1.205 236 L HN 0.461 nan 8.230 nan 0.000 0.422 237 L N 4.565 125.911 121.223 0.206 0.000 2.257 237 L HA 0.350 4.672 4.340 -0.029 0.000 0.290 237 L C -0.114 176.851 176.870 0.158 0.000 1.044 237 L CA -0.252 54.695 54.840 0.179 0.000 0.810 237 L CB 0.631 42.825 42.059 0.224 0.000 1.193 237 L HN 0.372 nan 8.230 nan 0.000 0.425 238 K N 5.730 126.203 120.400 0.122 0.000 2.276 238 K HA 0.272 4.574 4.320 -0.029 0.000 0.259 238 K C -2.346 174.300 176.600 0.076 0.000 1.001 238 K CA -1.107 55.238 56.287 0.096 0.000 0.927 238 K CB -0.389 32.157 32.500 0.078 0.000 0.969 238 K HN 0.415 nan 8.250 nan 0.000 0.490 239 P HA -0.020 nan 4.420 nan 0.000 0.264 239 P C 0.621 177.929 177.300 0.013 0.000 1.193 239 P CA 1.004 64.125 63.100 0.035 0.000 0.763 239 P CB 0.647 32.365 31.700 0.030 0.000 0.810 240 G N 1.824 110.614 108.800 -0.017 0.000 2.284 240 G HA2 -0.248 3.695 3.960 -0.029 0.000 0.247 240 G HA3 -0.248 3.695 3.960 -0.029 0.000 0.247 240 G C 0.387 175.266 174.900 -0.035 0.000 1.012 240 G CA 0.260 45.340 45.100 -0.033 0.000 0.618 240 G HN 0.602 nan 8.290 nan 0.000 0.521 241 D N 0.651 121.045 120.400 -0.009 0.000 2.377 241 D HA 0.623 5.245 4.640 -0.029 0.000 0.245 241 D C 0.373 176.660 176.300 -0.023 0.000 1.196 241 D CA 0.618 54.619 54.000 0.001 0.000 0.962 241 D CB 0.814 41.638 40.800 0.039 0.000 1.127 241 D HN 0.090 nan 8.370 nan 0.000 0.471 242 T N 1.230 115.783 114.554 -0.002 0.000 2.863 242 T HA 0.492 4.824 4.350 -0.029 0.000 0.285 242 T C -0.379 174.357 174.700 0.060 0.000 1.009 242 T CA -0.544 61.557 62.100 0.002 0.000 0.989 242 T CB 0.872 69.737 68.868 -0.004 0.000 1.004 242 T HN 0.316 nan 8.240 nan 0.000 0.455 243 I N 3.318 123.962 120.570 0.124 0.000 2.441 243 I HA 0.607 4.759 4.170 -0.029 0.000 0.295 243 I C -1.353 174.861 176.117 0.162 0.000 0.994 243 I CA -1.208 60.163 61.300 0.119 0.000 1.144 243 I CB 0.789 38.902 38.000 0.190 0.000 1.314 243 I HN 0.603 nan 8.210 nan 0.000 0.445 244 I N 7.572 128.149 120.570 0.012 0.000 2.418 244 I HA 0.326 4.478 4.170 -0.029 0.000 0.287 244 I C -1.196 174.856 176.117 -0.108 0.000 1.008 244 I CA -0.448 60.887 61.300 0.058 0.000 1.104 244 I CB 1.401 39.421 38.000 0.034 0.000 1.264 244 I HN 0.385 nan 8.210 nan 0.000 0.438 245 F N 4.481 124.439 119.950 0.013 0.000 2.420 245 F HA 0.465 4.975 4.527 -0.028 0.000 0.342 245 F C 0.383 176.159 175.800 -0.039 0.000 1.113 245 F CA -0.492 57.465 58.000 -0.073 0.000 1.059 245 F CB 1.425 40.351 39.000 -0.123 0.000 1.128 245 F HN 0.416 nan 8.300 nan 0.000 0.475 246 E N 2.413 122.666 120.200 0.089 0.000 2.275 246 E HA 0.816 5.148 4.350 -0.029 0.000 0.270 246 E C -1.761 174.821 176.600 -0.029 0.000 0.882 246 E CA -0.744 55.698 56.400 0.070 0.000 0.758 246 E CB 1.892 31.661 29.700 0.115 0.000 1.195 246 E HN 0.779 nan 8.360 nan 0.000 0.419 247 A N 3.310 126.060 122.820 -0.117 0.000 2.597 247 A HA 0.406 4.708 4.320 -0.029 0.000 0.292 247 A C -1.349 176.117 177.584 -0.198 0.000 1.057 247 A CA -0.700 51.148 52.037 -0.316 0.000 0.674 247 A CB 1.225 20.100 19.000 -0.208 0.000 1.278 247 A HN 0.723 nan 8.150 nan 0.000 0.416 248 N N 0.096 118.583 118.700 -0.354 0.000 2.377 248 N HA 0.496 5.219 4.740 -0.029 0.000 0.259 248 N C 0.007 175.225 175.510 -0.487 0.000 1.332 248 N CA 0.446 53.434 53.050 -0.104 0.000 0.877 248 N CB 1.064 39.486 38.487 -0.107 0.000 1.299 248 N HN 1.928 nan 8.380 nan 0.000 0.501 249 G N -0.159 108.185 108.800 -0.759 0.000 2.339 249 G HA2 0.136 4.079 3.960 -0.029 0.000 0.302 249 G HA3 0.136 4.079 3.960 -0.029 0.000 0.302 249 G C -0.471 173.854 174.900 -0.958 0.000 1.425 249 G CA -0.459 43.898 45.100 -1.238 0.000 0.899 249 G HN 0.027 nan 8.290 nan 0.000 0.619 250 N N -2.190 115.569 118.700 -1.569 0.000 2.809 250 N HA -0.223 4.499 4.740 -0.029 0.000 0.244 250 N C 0.673 175.875 175.510 -0.513 0.000 1.018 250 N CA 1.453 53.846 53.050 -1.095 0.000 0.917 250 N CB -0.598 37.435 38.487 -0.757 0.000 1.130 250 N HN 0.941 nan 8.380 nan 0.000 0.591 251 L N 2.346 123.349 121.223 -0.366 0.000 2.367 251 L HA 0.268 4.590 4.340 -0.029 0.000 0.275 251 L C 0.093 176.837 176.870 -0.210 0.000 1.129 251 L CA 0.167 54.866 54.840 -0.235 0.000 0.839 251 L CB 0.447 42.376 42.059 -0.218 0.000 1.133 251 L HN -0.002 nan 8.230 nan 0.000 0.453 252 I N 6.482 126.950 120.570 -0.170 0.000 2.361 252 I HA 0.324 4.476 4.170 -0.029 0.000 0.282 252 I C 0.644 176.715 176.117 -0.076 0.000 1.075 252 I CA -0.387 60.828 61.300 -0.142 0.000 1.205 252 I CB 0.070 37.980 38.000 -0.150 0.000 1.406 252 I HN 0.784 nan 8.210 nan 0.000 0.481 253 A N 9.057 131.737 122.820 -0.233 0.000 2.445 253 A HA 0.499 4.801 4.320 -0.029 0.000 0.242 253 A C -2.297 175.230 177.584 -0.095 0.000 1.075 253 A CA -0.730 51.113 52.037 -0.323 0.000 0.777 253 A CB -0.388 18.161 19.000 -0.752 0.000 1.013 253 A HN 0.384 nan 8.150 nan 0.000 0.493 254 P HA 0.267 nan 4.420 nan 0.000 0.275 254 P C 0.317 177.688 177.300 0.119 0.000 1.227 254 P CA -0.127 62.997 63.100 0.040 0.000 0.781 254 P CB 0.941 32.643 31.700 0.004 0.000 0.906 255 M N 2.179 121.801 119.600 0.037 0.000 2.777 255 M HA 0.231 4.694 4.480 -0.029 0.000 0.244 255 M C -0.653 175.403 176.300 -0.407 0.000 1.457 255 M CA 0.713 55.992 55.300 -0.034 0.000 1.174 255 M CB 0.630 33.292 32.600 0.103 0.000 1.321 255 M HN 0.129 nan 8.290 nan 0.000 0.546 256 Y N 0.478 120.593 120.300 -0.309 0.000 2.468 256 Y HA 0.751 5.282 4.550 -0.030 0.000 0.342 256 Y C -0.203 175.216 175.900 -0.801 0.000 1.021 256 Y CA -0.775 56.969 58.100 -0.593 0.000 1.079 256 Y CB 1.804 39.941 38.460 -0.539 0.000 1.226 256 Y HN 0.201 nan 8.280 nan 0.000 0.460 257 A N 1.899 124.075 122.820 -1.074 0.000 2.486 257 A HA 0.907 5.210 4.320 -0.029 0.000 0.289 257 A C -2.055 174.862 177.584 -1.112 0.000 1.176 257 A CA -0.698 50.761 52.037 -0.963 0.000 0.757 257 A CB 1.039 19.537 19.000 -0.838 0.000 1.337 257 A HN 0.525 nan 8.150 nan 0.000 0.423 258 F N -0.100 119.699 119.950 -0.252 0.000 2.518 258 F HA 0.625 5.134 4.527 -0.029 0.000 0.323 258 F C 0.574 176.444 175.800 0.115 0.000 1.129 258 F CA -0.548 57.334 58.000 -0.198 0.000 0.920 258 F CB 2.123 40.734 39.000 -0.647 0.000 1.160 258 F HN 0.649 nan 8.300 nan 0.000 0.440 259 A N 5.301 128.361 122.820 0.400 0.000 2.310 259 A HA 0.674 4.976 4.320 -0.029 0.000 0.300 259 A C -0.452 177.306 177.584 0.291 0.000 1.269 259 A CA -0.483 51.731 52.037 0.295 0.000 0.909 259 A CB -0.145 18.938 19.000 0.138 0.000 1.144 259 A HN 0.801 nan 8.150 nan 0.000 0.540 260 L N 2.554 123.930 121.223 0.255 0.000 2.350 260 L HA 0.569 4.891 4.340 -0.029 0.000 0.275 260 L C 0.098 177.048 176.870 0.134 0.000 1.099 260 L CA -0.613 54.369 54.840 0.237 0.000 0.808 260 L CB 0.790 42.970 42.059 0.202 0.000 1.149 260 L HN 0.629 nan 8.230 nan 0.000 0.442 261 R N 2.427 122.976 120.500 0.081 0.000 2.480 261 R HA 0.467 4.790 4.340 -0.029 0.000 0.306 261 R C -0.805 175.461 176.300 -0.057 0.000 0.958 261 R CA -0.749 55.352 56.100 0.003 0.000 0.861 261 R CB 1.349 31.633 30.300 -0.027 0.000 1.171 261 R HN 0.369 nan 8.270 nan 0.000 0.445 262 R N 0.949 121.404 120.500 -0.074 0.000 2.457 262 R HA 0.705 5.028 4.340 -0.029 0.000 0.284 262 R C 0.260 176.425 176.300 -0.225 0.000 1.024 262 R CA -0.591 55.417 56.100 -0.153 0.000 1.025 262 R CB 1.583 31.780 30.300 -0.171 0.000 1.063 262 R HN 0.827 nan 8.270 nan 0.000 0.493 263 G N 0.823 109.437 108.800 -0.310 0.000 2.766 263 G HA2 0.693 4.635 3.960 -0.029 0.000 0.288 263 G HA3 0.693 4.635 3.960 -0.029 0.000 0.288 263 G C -1.530 173.093 174.900 -0.462 0.000 1.408 263 G CA -0.515 44.414 45.100 -0.284 0.000 0.852 263 G HN 0.280 nan 8.290 nan 0.000 0.487 264 F N -1.071 118.876 119.950 -0.007 0.000 2.561 264 F HA 0.610 5.120 4.527 -0.029 0.000 0.321 264 F C 1.092 176.898 175.800 0.010 0.000 1.065 264 F CA 0.382 58.385 58.000 0.006 0.000 0.934 264 F CB 2.519 41.521 39.000 0.005 0.000 1.215 264 F HN 1.060 nan 8.300 nan 0.000 0.471 265 G N 0.812 109.738 108.800 0.211 0.000 2.179 265 G HA2 -0.276 3.666 3.960 -0.029 0.000 0.260 265 G HA3 -0.276 3.666 3.960 -0.029 0.000 0.260 265 G C 0.236 175.191 174.900 0.093 0.000 0.977 265 G CA 0.302 45.477 45.100 0.125 0.000 0.641 265 G HN 0.831 nan 8.290 nan 0.000 0.533 266 S N -0.486 115.271 115.700 0.094 0.000 2.681 266 S HA 0.864 5.317 4.470 -0.029 0.000 0.270 266 S C 0.523 175.184 174.600 0.102 0.000 1.209 266 S CA 1.030 59.305 58.200 0.126 0.000 0.988 266 S CB 1.537 64.826 63.200 0.147 0.000 1.006 266 S HN 2.027 nan 8.310 nan 0.000 0.558 267 G N 0.236 109.112 108.800 0.127 0.000 2.356 267 G HA2 0.418 4.361 3.960 -0.029 0.000 0.294 267 G HA3 0.418 4.361 3.960 -0.029 0.000 0.294 267 G C -1.900 173.037 174.900 0.062 0.000 1.423 267 G CA -0.852 44.288 45.100 0.067 0.000 0.806 267 G HN 0.736 nan 8.290 nan 0.000 0.527 268 I N 1.310 121.882 120.570 0.004 0.000 2.339 268 I HA 0.529 4.681 4.170 -0.029 0.000 0.290 268 I C 0.294 176.387 176.117 -0.040 0.000 0.994 268 I CA -0.783 60.499 61.300 -0.030 0.000 1.191 268 I CB 1.442 39.399 38.000 -0.072 0.000 1.343 268 I HN 0.600 nan 8.210 nan 0.000 0.458 269 I N 1.788 122.337 120.570 -0.034 0.000 2.957 269 I HA 0.672 4.824 4.170 -0.029 0.000 0.310 269 I C -0.667 175.410 176.117 -0.067 0.000 1.063 269 I CA -0.474 60.788 61.300 -0.064 0.000 1.033 269 I CB 2.461 40.401 38.000 -0.101 0.000 1.230 269 I HN 0.279 nan 8.210 nan 0.000 0.447 270 T N 2.584 117.090 114.554 -0.079 0.000 2.779 270 T HA 0.578 4.911 4.350 -0.029 0.000 0.280 270 T C -0.507 174.143 174.700 -0.084 0.000 0.987 270 T CA -0.526 61.532 62.100 -0.070 0.000 0.966 270 T CB 1.172 70.009 68.868 -0.052 0.000 0.933 270 T HN 0.745 nan 8.240 nan 0.000 0.442 271 S N 1.961 117.618 115.700 -0.071 0.000 2.550 271 S HA 0.462 4.915 4.470 -0.029 0.000 0.270 271 S C -0.430 174.139 174.600 -0.050 0.000 1.145 271 S CA -0.827 57.329 58.200 -0.073 0.000 0.852 271 S CB 0.976 64.128 63.200 -0.080 0.000 1.119 271 S HN 0.757 nan 8.310 nan 0.000 0.465 272 N N 1.772 120.448 118.700 -0.039 0.000 2.234 272 N HA 0.398 5.121 4.740 -0.029 0.000 0.227 272 N C 0.014 175.517 175.510 -0.011 0.000 1.151 272 N CA 0.021 53.056 53.050 -0.025 0.000 0.865 272 N CB 0.787 39.265 38.487 -0.016 0.000 1.066 272 N HN 0.628 nan 8.380 nan 0.000 0.515 273 A N -0.141 122.673 122.820 -0.011 0.000 2.304 273 A HA 0.691 4.994 4.320 -0.029 0.000 0.271 273 A C 0.123 177.721 177.584 0.024 0.000 1.091 273 A CA -0.475 51.573 52.037 0.018 0.000 0.812 273 A CB 0.501 19.510 19.000 0.014 0.000 1.056 273 A HN 0.264 nan 8.150 nan 0.000 0.489 274 S N 0.177 115.914 115.700 0.063 0.000 2.617 274 S HA 0.498 4.950 4.470 -0.029 0.000 0.283 274 S C -0.029 174.589 174.600 0.031 0.000 1.189 274 S CA -0.456 57.752 58.200 0.013 0.000 1.036 274 S CB 1.099 64.281 63.200 -0.030 0.000 1.014 274 S HN 0.727 nan 8.310 nan 0.000 0.522 275 M N 3.593 123.145 119.600 -0.080 0.000 2.217 275 M HA 0.280 4.742 4.480 -0.029 0.000 0.354 275 M C -0.713 175.465 176.300 -0.203 0.000 1.225 275 M CA 0.733 55.994 55.300 -0.066 0.000 1.137 275 M CB 0.032 32.575 32.600 -0.095 0.000 1.576 275 M HN 0.637 nan 8.290 nan 0.000 0.461 276 H N 2.056 121.127 119.070 0.001 0.000 2.907 276 H HA 0.336 4.874 4.556 -0.029 0.000 0.361 276 H C -0.844 174.487 175.328 0.005 0.000 1.194 276 H CA -0.780 55.270 56.048 0.003 0.000 1.152 276 H CB 1.499 31.267 29.762 0.011 0.000 1.867 276 H HN 0.541 nan 8.280 nan 0.000 0.561 277 E N 2.077 122.357 120.200 0.134 0.000 1.892 277 E HA 0.183 4.516 4.350 -0.029 0.000 0.271 277 E C -0.390 176.255 176.600 0.076 0.000 1.146 277 E CA -0.091 56.354 56.400 0.075 0.000 1.096 277 E CB -0.683 29.047 29.700 0.050 0.000 1.155 277 E HN 0.396 nan 8.360 nan 0.000 0.458 278 c N 0.423 119.070 118.600 0.080 0.000 2.889 278 c HA 0.704 5.257 4.570 -0.029 0.000 0.307 278 c C -0.029 174.095 174.090 0.057 0.000 1.251 278 c CA -1.315 55.050 56.329 0.061 0.000 1.593 278 c CB 1.216 43.762 42.510 0.060 0.000 2.104 278 c HN 0.406 nan 8.230 nan 0.000 0.476 279 N N -0.251 118.477 118.700 0.045 0.000 2.269 279 N HA 0.857 5.579 4.740 -0.029 0.000 0.304 279 N C -0.871 174.664 175.510 0.042 0.000 1.072 279 N CA 0.187 53.264 53.050 0.046 0.000 0.802 279 N CB 2.165 40.673 38.487 0.035 0.000 1.348 279 N HN 0.970 nan 8.380 nan 0.000 0.484 280 T N 0.935 115.517 114.554 0.046 0.000 2.821 280 T HA 0.364 4.696 4.350 -0.029 0.000 0.306 280 T C 0.276 174.992 174.700 0.028 0.000 1.313 280 T CA -0.637 61.482 62.100 0.033 0.000 1.012 280 T CB 1.712 70.597 68.868 0.029 0.000 1.298 280 T HN 0.403 nan 8.240 nan 0.000 0.502 281 K N -0.395 120.014 120.400 0.014 0.000 2.360 281 K HA 0.349 4.651 4.320 -0.029 0.000 0.196 281 K C 0.154 176.749 176.600 -0.008 0.000 1.049 281 K CA 0.082 56.374 56.287 0.008 0.000 1.049 281 K CB 0.675 33.178 32.500 0.006 0.000 0.881 281 K HN 0.520 nan 8.250 nan 0.000 0.542 282 c N 1.644 120.235 118.600 -0.016 0.000 2.505 282 c HA 0.421 4.973 4.570 -0.029 0.000 0.342 282 c C -1.557 172.493 174.090 -0.066 0.000 1.121 282 c CA -0.523 55.782 56.329 -0.040 0.000 1.306 282 c CB 0.840 43.338 42.510 -0.019 0.000 1.897 282 c HN 0.307 nan 8.230 nan 0.000 0.446 283 Q N 3.218 122.933 119.800 -0.141 0.000 2.353 283 Q HA 0.790 5.113 4.340 -0.029 0.000 0.268 283 Q C -0.110 175.746 176.000 -0.240 0.000 1.045 283 Q CA 0.024 55.706 55.803 -0.202 0.000 0.811 283 Q CB 2.064 30.588 28.738 -0.356 0.000 1.305 283 Q HN 0.924 nan 8.270 nan 0.000 0.447 284 T N -0.076 114.344 114.554 -0.223 0.000 2.907 284 T HA 0.600 4.933 4.350 -0.029 0.000 0.290 284 T C -2.139 172.356 174.700 -0.343 0.000 1.066 284 T CA -2.111 59.819 62.100 -0.285 0.000 1.012 284 T CB 1.450 70.178 68.868 -0.232 0.000 1.184 284 T HN 0.418 nan 8.240 nan 0.000 0.522 285 P HA 0.129 nan 4.420 nan 0.000 0.225 285 P C 1.247 178.361 177.300 -0.310 0.000 1.148 285 P CA 0.673 63.533 63.100 -0.399 0.000 0.779 285 P CB 0.004 31.374 31.700 -0.550 0.000 0.780 286 L N -3.053 117.944 121.223 -0.376 0.000 2.354 286 L HA 0.332 4.654 4.340 -0.029 0.000 0.212 286 L C 1.183 177.806 176.870 -0.411 0.000 1.091 286 L CA 0.362 54.975 54.840 -0.378 0.000 0.828 286 L CB -0.329 41.421 42.059 -0.515 0.000 0.973 286 L HN 0.048 nan 8.230 nan 0.000 0.461 287 G N -0.883 107.711 108.800 -0.343 0.000 2.328 287 G HA2 0.440 4.383 3.960 -0.029 0.000 0.299 287 G HA3 0.440 4.383 3.960 -0.029 0.000 0.299 287 G C -1.703 173.162 174.900 -0.058 0.000 1.435 287 G CA -0.281 44.755 45.100 -0.106 0.000 0.865 287 G HN 0.046 nan 8.290 nan 0.000 0.601 288 A N -0.573 122.265 122.820 0.030 0.000 2.304 288 A HA 0.833 5.136 4.320 -0.029 0.000 0.271 288 A C 0.021 177.641 177.584 0.060 0.000 1.091 288 A CA -0.240 51.810 52.037 0.022 0.000 0.812 288 A CB 0.331 19.350 19.000 0.031 0.000 1.056 288 A HN 0.908 nan 8.150 nan 0.000 0.489 289 I N 1.017 121.610 120.570 0.037 0.000 2.545 289 I HA 0.296 4.448 4.170 -0.029 0.000 0.292 289 I C -0.577 175.558 176.117 0.031 0.000 1.040 289 I CA -0.592 60.739 61.300 0.050 0.000 1.068 289 I CB 2.263 40.292 38.000 0.050 0.000 1.251 289 I HN 0.705 nan 8.210 nan 0.000 0.424 290 N N 4.159 122.877 118.700 0.030 0.000 2.623 290 N HA 0.476 5.199 4.740 -0.029 0.000 0.256 290 N C -1.466 174.056 175.510 0.019 0.000 1.045 290 N CA -0.116 52.946 53.050 0.020 0.000 0.863 290 N CB 1.283 39.779 38.487 0.017 0.000 1.182 290 N HN 0.638 nan 8.380 nan 0.000 0.523 291 S N 1.372 117.082 115.700 0.016 0.000 2.565 291 S HA 0.492 4.945 4.470 -0.029 0.000 0.269 291 S C -0.456 174.147 174.600 0.005 0.000 1.153 291 S CA -0.551 57.658 58.200 0.015 0.000 0.835 291 S CB 0.816 64.031 63.200 0.025 0.000 1.122 291 S HN 0.260 nan 8.310 nan 0.000 0.462 292 S N 1.792 117.493 115.700 0.001 0.000 2.559 292 S HA 0.356 4.809 4.470 -0.029 0.000 0.226 292 S C 0.243 174.831 174.600 -0.019 0.000 1.000 292 S CA -0.397 57.796 58.200 -0.010 0.000 0.948 292 S CB -0.254 62.941 63.200 -0.009 0.000 0.870 292 S HN 0.590 nan 8.310 nan 0.000 0.497 293 L N 3.353 124.572 121.223 -0.007 0.000 2.456 293 L HA 0.162 4.484 4.340 -0.029 0.000 0.272 293 L C -0.917 175.916 176.870 -0.062 0.000 1.189 293 L CA -1.422 53.413 54.840 -0.008 0.000 0.846 293 L CB 0.113 42.193 42.059 0.034 0.000 1.111 293 L HN 0.007 nan 8.230 nan 0.000 0.475 294 P HA -0.149 nan 4.420 nan 0.000 0.218 294 P C -0.327 176.650 177.300 -0.539 0.000 1.149 294 P CA 1.527 64.377 63.100 -0.416 0.000 0.817 294 P CB 0.167 31.493 31.700 -0.624 0.000 0.785 295 Y N -0.487 119.815 120.300 0.003 0.000 2.633 295 Y HA 0.551 5.083 4.550 -0.029 0.000 0.339 295 Y C 0.462 176.370 175.900 0.013 0.000 1.045 295 Y CA -1.079 57.021 58.100 -0.001 0.000 1.098 295 Y CB 1.333 39.776 38.460 -0.029 0.000 1.296 295 Y HN -0.149 nan 8.280 nan 0.000 0.494 296 Q N -0.027 119.895 119.800 0.204 0.000 2.377 296 Q HA 0.427 4.749 4.340 -0.029 0.000 0.279 296 Q C -1.298 174.779 176.000 0.128 0.000 1.049 296 Q CA -0.954 54.944 55.803 0.159 0.000 0.825 296 Q CB 1.684 30.526 28.738 0.172 0.000 1.401 296 Q HN 0.573 nan 8.270 nan 0.000 0.404 297 N N 1.810 120.581 118.700 0.118 0.000 2.291 297 N HA 0.205 4.928 4.740 -0.029 0.000 0.244 297 N C -0.205 175.488 175.510 0.306 0.000 1.216 297 N CA -0.190 52.902 53.050 0.070 0.000 0.879 297 N CB 0.097 38.562 38.487 -0.036 0.000 1.167 297 N HN 0.757 nan 8.380 nan 0.000 0.515 298 I N -0.516 120.255 120.570 0.335 0.000 2.206 298 I HA -0.014 4.138 4.170 -0.029 0.000 0.239 298 I C 0.454 176.716 176.117 0.242 0.000 1.078 298 I CA 0.975 62.437 61.300 0.271 0.000 1.367 298 I CB -0.078 38.049 38.000 0.212 0.000 1.078 298 I HN 0.276 nan 8.210 nan 0.000 0.413 299 H N -0.236 118.841 119.070 0.011 0.000 3.112 299 H HA 0.157 4.695 4.556 -0.029 0.000 0.347 299 H C -2.270 172.603 175.328 -0.759 0.000 1.188 299 H CA -1.114 54.708 56.048 -0.376 0.000 1.240 299 H CB 2.620 32.239 29.762 -0.238 0.000 1.920 299 H HN -0.235 nan 8.280 nan 0.000 0.535 300 P HA -0.050 nan 4.420 nan 0.000 0.222 300 P C 0.303 177.510 177.300 -0.154 0.000 1.153 300 P CA 0.319 62.947 63.100 -0.787 0.000 0.798 300 P CB 0.846 32.111 31.700 -0.725 0.000 0.796 301 V N 2.033 122.041 119.914 0.155 0.000 2.455 301 V HA 0.261 4.363 4.120 -0.029 0.000 0.273 301 V C 0.733 176.797 176.094 -0.050 0.000 1.045 301 V CA 0.335 62.665 62.300 0.051 0.000 0.976 301 V CB 0.509 32.339 31.823 0.011 0.000 0.993 301 V HN 0.278 nan 8.190 nan 0.000 0.475 302 T N 3.624 118.137 114.554 -0.069 0.000 2.916 302 T HA 0.719 5.051 4.350 -0.029 0.000 0.305 302 T C -1.091 173.541 174.700 -0.114 0.000 1.119 302 T CA -0.747 61.297 62.100 -0.093 0.000 1.008 302 T CB 1.923 70.769 68.868 -0.038 0.000 1.129 302 T HN 0.229 nan 8.240 nan 0.000 0.480 303 I N 2.239 122.708 120.570 -0.169 0.000 2.436 303 I HA 0.722 4.875 4.170 -0.029 0.000 0.289 303 I C 1.078 177.122 176.117 -0.122 0.000 1.010 303 I CA 0.324 61.519 61.300 -0.175 0.000 1.098 303 I CB 0.711 38.494 38.000 -0.362 0.000 1.266 303 I HN 1.337 nan 8.210 nan 0.000 0.434 304 G N 7.012 115.778 108.800 -0.056 0.000 2.443 304 G HA2 -0.123 3.820 3.960 -0.029 0.000 0.209 304 G HA3 -0.123 3.820 3.960 -0.029 0.000 0.209 304 G C -0.652 174.238 174.900 -0.016 0.000 1.176 304 G CA -0.673 44.411 45.100 -0.027 0.000 1.074 304 G HN 0.546 nan 8.290 nan 0.000 0.577 305 E N 0.351 120.542 120.200 -0.014 0.000 2.149 305 E HA 0.533 4.866 4.350 -0.029 0.000 0.255 305 E C -0.562 176.031 176.600 -0.012 0.000 0.888 305 E CA -0.461 55.932 56.400 -0.011 0.000 0.742 305 E CB 0.999 30.693 29.700 -0.010 0.000 1.164 305 E HN 0.652 nan 8.360 nan 0.000 0.422 306 c N 2.749 121.343 118.600 -0.009 0.000 2.771 306 c HA 0.598 5.150 4.570 -0.029 0.000 0.333 306 c C -2.115 171.976 174.090 0.002 0.000 1.267 306 c CA -1.644 54.684 56.329 -0.000 0.000 1.721 306 c CB 0.974 43.487 42.510 0.006 0.000 2.222 306 c HN 0.577 nan 8.230 nan 0.000 0.485 307 P HA 0.312 nan 4.420 nan 0.000 0.274 307 P C -1.004 176.320 177.300 0.041 0.000 1.237 307 P CA -0.458 62.642 63.100 -0.001 0.000 0.793 307 P CB 0.454 32.171 31.700 0.028 0.000 0.977 308 K N 1.533 121.941 120.400 0.013 0.000 2.368 308 K HA 0.084 4.386 4.320 -0.029 0.000 0.282 308 K C -0.743 175.979 176.600 0.203 0.000 1.035 308 K CA -0.250 56.096 56.287 0.098 0.000 0.973 308 K CB -0.133 32.410 32.500 0.072 0.000 0.957 308 K HN 0.329 nan 8.250 nan 0.000 0.474 309 Y N 4.150 124.500 120.300 0.084 0.000 2.359 309 Y HA 0.379 4.912 4.550 -0.029 0.000 0.330 309 Y C -0.814 175.133 175.900 0.079 0.000 1.143 309 Y CA 0.001 58.145 58.100 0.075 0.000 1.318 309 Y CB 0.684 39.167 38.460 0.038 0.000 1.234 309 Y HN 0.324 nan 8.280 nan 0.000 0.522 310 V N 7.138 126.591 119.914 -0.768 0.000 3.147 310 V HA 0.347 4.450 4.120 -0.029 0.000 0.306 310 V C 0.318 175.919 176.094 -0.822 0.000 1.209 310 V CA -1.106 60.838 62.300 -0.593 0.000 1.023 310 V CB 2.347 33.992 31.823 -0.298 0.000 1.059 310 V HN 0.796 nan 8.190 nan 0.000 0.435 311 R N 0.209 120.424 120.500 -0.474 0.000 2.275 311 R HA 0.135 4.458 4.340 -0.029 0.000 0.199 311 R C 0.676 176.850 176.300 -0.210 0.000 0.989 311 R CA 0.063 55.978 56.100 -0.309 0.000 1.016 311 R CB 0.109 30.319 30.300 -0.150 0.000 0.918 311 R HN 0.649 nan 8.270 nan 0.000 0.473 312 S N 0.698 116.265 115.700 -0.223 0.000 2.561 312 S HA -0.007 4.445 4.470 -0.029 0.000 0.294 312 S C 1.104 175.632 174.600 -0.119 0.000 1.294 312 S CA 0.075 58.175 58.200 -0.167 0.000 1.055 312 S CB 1.322 64.398 63.200 -0.207 0.000 0.819 312 S HN 0.398 nan 8.310 nan 0.000 0.503 313 A N 2.570 125.340 122.820 -0.083 0.000 2.044 313 A HA 0.260 4.562 4.320 -0.029 0.000 0.213 313 A C 0.764 178.321 177.584 -0.045 0.000 1.169 313 A CA 0.544 52.551 52.037 -0.051 0.000 0.724 313 A CB 0.130 19.108 19.000 -0.037 0.000 0.840 313 A HN 0.691 nan 8.150 nan 0.000 0.463 314 K N -0.417 119.946 120.400 -0.060 0.000 2.543 314 K HA 0.605 4.907 4.320 -0.029 0.000 0.255 314 K C -2.252 174.306 176.600 -0.071 0.000 0.934 314 K CA -0.522 55.736 56.287 -0.050 0.000 0.810 314 K CB 1.186 33.665 32.500 -0.035 0.000 1.315 314 K HN 0.112 nan 8.250 nan 0.000 0.433 315 L N 4.636 125.824 121.223 -0.058 0.000 2.529 315 L HA 0.433 4.755 4.340 -0.029 0.000 0.258 315 L C -0.871 175.988 176.870 -0.017 0.000 1.032 315 L CA -0.526 54.272 54.840 -0.071 0.000 0.899 315 L CB 1.660 43.636 42.059 -0.138 0.000 1.174 315 L HN 0.556 nan 8.230 nan 0.000 0.458 316 R N 3.227 123.720 120.500 -0.013 0.000 2.439 316 R HA 0.627 4.950 4.340 -0.029 0.000 0.310 316 R C -1.087 175.219 176.300 0.009 0.000 0.955 316 R CA -0.565 55.539 56.100 0.006 0.000 0.853 316 R CB 1.923 32.225 30.300 0.004 0.000 1.171 316 R HN 0.478 nan 8.270 nan 0.000 0.449 317 M N 5.199 124.813 119.600 0.022 0.000 2.180 317 M HA 0.238 4.700 4.480 -0.029 0.000 0.350 317 M C -0.791 175.525 176.300 0.027 0.000 1.125 317 M CA -0.712 54.602 55.300 0.023 0.000 1.031 317 M CB 1.677 34.296 32.600 0.032 0.000 1.623 317 M HN 0.471 nan 8.290 nan 0.000 0.451 318 V N 5.519 125.447 119.914 0.024 0.000 2.583 318 V HA 0.309 4.412 4.120 -0.029 0.000 0.287 318 V C 0.753 176.869 176.094 0.036 0.000 1.051 318 V CA 0.742 63.062 62.300 0.033 0.000 1.010 318 V CB 1.352 33.191 31.823 0.026 0.000 0.988 318 V HN 1.107 nan 8.190 nan 0.000 0.478 319 T N 2.682 117.270 114.554 0.055 0.000 3.019 319 T HA 0.368 4.701 4.350 -0.029 0.000 0.247 319 T C 1.014 175.739 174.700 0.041 0.000 0.992 319 T CA 0.492 62.615 62.100 0.038 0.000 1.036 319 T CB -0.116 68.772 68.868 0.033 0.000 1.063 319 T HN 0.953 nan 8.240 nan 0.000 0.476 320 G N 2.209 111.077 108.800 0.115 0.000 2.504 320 G HA2 0.631 4.573 3.960 -0.029 0.000 0.257 320 G HA3 0.631 4.573 3.960 -0.029 0.000 0.257 320 G C -0.186 174.779 174.900 0.109 0.000 1.451 320 G CA -0.725 44.472 45.100 0.161 0.000 1.059 320 G HN 0.682 nan 8.290 nan 0.000 0.550 321 L N -2.826 118.477 121.223 0.133 0.000 2.299 321 L HA 0.706 5.028 4.340 -0.029 0.000 0.268 321 L C 0.594 177.491 176.870 0.045 0.000 1.012 321 L CA -1.318 53.553 54.840 0.051 0.000 0.816 321 L CB 1.179 43.242 42.059 0.007 0.000 1.355 321 L HN 0.372 nan 8.230 nan 0.000 0.457 322 R N 1.483 121.974 120.500 -0.015 0.000 2.480 322 R HA -0.020 4.303 4.340 -0.029 0.000 0.303 322 R C -0.435 175.886 176.300 0.036 0.000 0.985 322 R CA 0.048 56.144 56.100 -0.007 0.000 1.051 322 R CB 0.037 30.310 30.300 -0.044 0.000 0.935 322 R HN 0.689 nan 8.270 nan 0.000 0.410 323 N N 4.766 123.492 118.700 0.044 0.000 2.408 323 N HA 0.131 4.854 4.740 -0.029 0.000 0.257 323 N C -0.971 174.569 175.510 0.051 0.000 1.064 323 N CA -0.132 52.948 53.050 0.051 0.000 0.952 323 N CB 0.524 39.021 38.487 0.017 0.000 1.093 323 N HN 0.510 nan 8.380 nan 0.000 0.490 324 I N 5.665 126.287 120.570 0.087 0.000 2.750 324 I HA 0.241 4.393 4.170 -0.029 0.000 0.279 324 I C -1.565 174.565 176.117 0.022 0.000 1.206 324 I CA -1.649 59.695 61.300 0.075 0.000 1.101 324 I CB 1.528 39.619 38.000 0.151 0.000 1.431 324 I HN 0.437 nan 8.210 nan 0.000 0.551 325 P HA -0.203 nan 4.420 nan 0.000 0.217 325 P C 0.664 177.937 177.300 -0.045 0.000 1.151 325 P CA 1.207 64.279 63.100 -0.046 0.000 0.849 325 P CB 0.184 31.861 31.700 -0.038 0.000 0.787 326 A N -0.964 121.841 122.820 -0.026 0.000 2.301 326 A HA -0.130 4.173 4.320 -0.029 0.000 0.283 326 A C 0.343 177.910 177.584 -0.029 0.000 1.419 326 A CA 0.743 52.764 52.037 -0.026 0.000 0.730 326 A CB -1.968 17.006 19.000 -0.042 0.000 1.161 326 A HN 0.422 nan 8.150 nan 0.000 0.356 327 R N 0.000 120.487 120.500 -0.021 0.000 2.786 327 R HA 0.000 4.322 4.340 -0.029 0.000 0.208 327 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 327 R CB 0.000 30.288 30.300 -0.019 0.000 0.687 327 R HN 0.000 nan 8.270 nan 0.000 0.535