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 2br2_1_K DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.002 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.002 0.000 1.302 2 S N 2.851 118.550 115.700 -0.003 0.000 2.442 2 S HA 0.938 5.408 4.470 -0.000 0.000 0.297 2 S C -0.863 173.735 174.600 -0.004 0.000 1.131 2 S CA -0.005 58.193 58.200 -0.003 0.000 1.092 2 S CB 0.847 64.045 63.200 -0.003 0.000 0.998 2 S HN 0.794 nan 8.310 nan 0.000 0.478 3 S N 2.998 118.695 115.700 -0.005 0.000 2.569 3 S HA 0.521 4.991 4.470 -0.000 0.000 0.280 3 S C -0.563 174.034 174.600 -0.007 0.000 1.111 3 S CA -0.940 57.257 58.200 -0.005 0.000 0.887 3 S CB 0.933 64.129 63.200 -0.006 0.000 1.095 3 S HN 0.649 nan 8.310 nan 0.000 0.476 4 T N 4.237 118.787 114.554 -0.007 0.000 2.778 4 T HA 0.167 4.517 4.350 -0.000 0.000 0.282 4 T C -2.155 172.538 174.700 -0.011 0.000 0.983 4 T CA -0.264 61.831 62.100 -0.008 0.000 1.193 4 T CB -0.844 68.020 68.868 -0.007 0.000 0.938 4 T HN 0.528 nan 8.240 nan 0.000 0.523 5 P HA 0.084 nan 4.420 nan 0.000 0.262 5 P C 0.690 177.978 177.300 -0.020 0.000 1.199 5 P CA -0.124 62.965 63.100 -0.019 0.000 0.763 5 P CB 0.668 32.353 31.700 -0.025 0.000 0.790 6 S N 2.110 117.798 115.700 -0.019 0.000 2.528 6 S HA -0.105 4.365 4.470 -0.000 0.000 0.219 6 S C 1.182 175.769 174.600 -0.022 0.000 0.985 6 S CA 0.359 58.548 58.200 -0.018 0.000 0.914 6 S CB -0.719 62.472 63.200 -0.015 0.000 0.776 6 S HN 0.475 nan 8.310 nan 0.000 0.526 7 N N 1.358 120.041 118.700 -0.028 0.000 2.446 7 N HA 0.115 4.855 4.740 -0.000 0.000 0.179 7 N C 0.788 176.274 175.510 -0.041 0.000 1.054 7 N CA 0.700 53.729 53.050 -0.034 0.000 0.905 7 N CB -1.349 37.114 38.487 -0.041 0.000 0.973 7 N HN 0.611 nan 8.380 nan 0.000 0.448 8 Q N 1.114 120.889 119.800 -0.040 0.000 2.398 8 Q HA -0.052 4.288 4.340 -0.000 0.000 0.329 8 Q C -0.076 175.901 176.000 -0.038 0.000 1.079 8 Q CA 0.386 56.163 55.803 -0.044 0.000 1.041 8 Q CB -0.702 28.016 28.738 -0.033 0.000 1.084 8 Q HN 0.418 nan 8.270 nan 0.000 0.386 9 N N 1.272 119.945 118.700 -0.045 0.000 2.819 9 N HA 0.233 4.973 4.740 -0.000 0.000 0.284 9 N C 0.395 175.889 175.510 -0.026 0.000 1.196 9 N CA 0.736 53.764 53.050 -0.036 0.000 1.114 9 N CB -0.533 37.930 38.487 -0.041 0.000 1.437 9 N HN 0.924 nan 8.380 nan 0.000 0.518 10 I N 1.673 122.230 120.570 -0.022 0.000 2.906 10 I HA -0.044 4.126 4.170 -0.000 0.000 0.301 10 I C 0.703 176.810 176.117 -0.016 0.000 1.221 10 I CA 0.399 61.688 61.300 -0.017 0.000 1.435 10 I CB -0.593 37.398 38.000 -0.015 0.000 1.345 10 I HN 0.454 nan 8.210 nan 0.000 0.558 11 I N 8.067 128.628 120.570 -0.015 0.000 2.355 11 I HA 0.595 4.765 4.170 -0.000 0.000 0.288 11 I C -1.984 174.122 176.117 -0.018 0.000 0.999 11 I CA -2.098 59.192 61.300 -0.017 0.000 1.163 11 I CB 1.588 39.578 38.000 -0.017 0.000 1.316 11 I HN 0.666 nan 8.210 nan 0.000 0.454 12 P HA 0.136 nan 4.420 nan 0.000 0.265 12 P C 0.880 178.167 177.300 -0.021 0.000 1.187 12 P CA -0.035 63.054 63.100 -0.018 0.000 0.766 12 P CB 0.596 32.285 31.700 -0.017 0.000 0.820 13 I N 1.565 122.125 120.570 -0.017 0.000 2.248 13 I HA -0.306 3.864 4.170 -0.000 0.000 0.248 13 I C 1.739 177.842 176.117 -0.025 0.000 1.107 13 I CA 1.494 62.783 61.300 -0.018 0.000 1.373 13 I CB -0.686 37.306 38.000 -0.013 0.000 1.055 13 I HN 0.325 nan 8.210 nan 0.000 0.418 14 I N 0.530 121.086 120.570 -0.023 0.000 2.286 14 I HA -0.262 3.908 4.170 -0.000 0.000 0.248 14 I C 2.500 178.595 176.117 -0.037 0.000 1.115 14 I CA 1.636 62.920 61.300 -0.026 0.000 1.392 14 I CB -0.638 37.349 38.000 -0.021 0.000 1.065 14 I HN 0.125 nan 8.210 nan 0.000 0.418 15 K N 0.849 121.226 120.400 -0.039 0.000 2.103 15 K HA -0.163 4.157 4.320 -0.000 0.000 0.204 15 K C 2.243 178.799 176.600 -0.073 0.000 1.052 15 K CA 0.930 57.187 56.287 -0.050 0.000 0.945 15 K CB 0.007 32.482 32.500 -0.041 0.000 0.722 15 K HN 0.192 nan 8.250 nan 0.000 0.443 16 K N 1.221 121.581 120.400 -0.066 0.000 2.063 16 K HA -0.196 4.124 4.320 -0.000 0.000 0.208 16 K C 1.623 178.156 176.600 -0.113 0.000 1.048 16 K CA 1.728 57.963 56.287 -0.086 0.000 0.928 16 K CB 0.058 32.528 32.500 -0.051 0.000 0.713 16 K HN 0.172 nan 8.250 nan 0.000 0.442 17 E N 0.063 120.216 120.200 -0.077 0.000 2.110 17 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 17 E C 2.017 178.557 176.600 -0.100 0.000 0.988 17 E CA 1.471 57.829 56.400 -0.071 0.000 0.804 17 E CB 0.049 29.726 29.700 -0.040 0.000 0.745 17 E HN 0.279 nan 8.360 nan 0.000 0.458 18 S N 0.971 116.611 115.700 -0.101 0.000 2.359 18 S HA -0.196 4.274 4.470 -0.000 0.000 0.223 18 S C 2.061 176.554 174.600 -0.179 0.000 1.039 18 S CA 1.139 59.274 58.200 -0.109 0.000 1.042 18 S CB -0.278 62.869 63.200 -0.088 0.000 0.915 18 S HN 0.209 nan 8.310 nan 0.000 0.439 19 I N 1.127 121.542 120.570 -0.258 0.000 2.252 19 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 19 I C 2.210 177.873 176.117 -0.757 0.000 1.102 19 I CA 0.794 61.810 61.300 -0.473 0.000 1.385 19 I CB -0.476 37.230 38.000 -0.490 0.000 1.064 19 I HN 0.130 nan 8.210 nan 0.000 0.414 20 V N 0.099 119.694 119.914 -0.532 0.000 2.407 20 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 20 V C 2.529 178.490 176.094 -0.221 0.000 1.055 20 V CA 2.063 64.131 62.300 -0.387 0.000 1.049 20 V CB -0.582 31.186 31.823 -0.092 0.000 0.662 20 V HN 0.374 nan 8.190 nan 0.000 0.455 21 S N 0.022 115.631 115.700 -0.152 0.000 2.383 21 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 21 S C 1.864 176.417 174.600 -0.079 0.000 1.030 21 S CA 1.522 59.675 58.200 -0.078 0.000 1.002 21 S CB -0.323 62.842 63.200 -0.058 0.000 0.829 21 S HN 0.478 nan 8.310 nan 0.000 0.467 22 L N -0.107 121.047 121.223 -0.115 0.000 2.044 22 L HA -0.033 4.307 4.340 -0.000 0.000 0.205 22 L C 2.167 179.063 176.870 0.043 0.000 1.075 22 L CA 0.931 55.750 54.840 -0.034 0.000 0.747 22 L CB -0.579 41.465 42.059 -0.024 0.000 0.903 22 L HN 0.232 nan 8.230 nan 0.000 0.435 23 F N 0.650 120.426 119.950 -0.289 0.000 2.154 23 F HA -0.260 4.267 4.527 -0.000 0.000 0.301 23 F C 2.671 178.093 175.800 -0.629 0.000 1.087 23 F CA 1.322 59.005 58.000 -0.529 0.000 1.274 23 F CB -0.872 37.617 39.000 -0.851 0.000 1.009 23 F HN 0.259 nan 8.300 nan 0.000 0.485 24 E N 0.453 120.497 120.200 -0.260 0.000 2.204 24 E HA -0.173 4.177 4.350 -0.000 0.000 0.194 24 E C 1.381 177.988 176.600 0.013 0.000 0.989 24 E CA 0.795 57.163 56.400 -0.054 0.000 0.824 24 E CB 0.107 29.857 29.700 0.084 0.000 0.756 24 E HN 0.223 nan 8.360 nan 0.000 0.477 25 K N -0.502 119.892 120.400 -0.009 0.000 2.417 25 K HA 0.084 4.404 4.320 -0.000 0.000 0.196 25 K C 0.913 177.512 176.600 -0.003 0.000 1.023 25 K CA 0.652 56.942 56.287 0.006 0.000 1.122 25 K CB 0.631 33.134 32.500 0.005 0.000 0.850 25 K HN 0.251 nan 8.250 nan 0.000 0.521 26 G N 2.081 110.865 108.800 -0.026 0.000 2.160 26 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.251 26 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.251 26 G C 0.004 174.880 174.900 -0.039 0.000 1.008 26 G CA 0.478 45.553 45.100 -0.041 0.000 0.724 26 G HN 0.419 nan 8.290 nan 0.000 0.514 27 I N -1.202 119.364 120.570 -0.006 0.000 3.042 27 I HA 0.810 4.980 4.170 -0.000 0.000 0.310 27 I C 0.076 176.252 176.117 0.099 0.000 1.117 27 I CA -1.644 59.667 61.300 0.018 0.000 1.003 27 I CB 1.400 39.411 38.000 0.018 0.000 1.228 27 I HN 0.111 nan 8.210 nan 0.000 0.443 28 R N 2.773 123.328 120.500 0.092 0.000 2.939 28 R HA 0.414 4.754 4.340 -0.000 0.000 0.254 28 R C 0.332 176.689 176.300 0.095 0.000 1.123 28 R CA -0.736 55.472 56.100 0.179 0.000 1.020 28 R CB 1.103 31.494 30.300 0.151 0.000 1.206 28 R HN 0.612 nan 8.270 nan 0.000 0.491 29 Q N 0.894 120.746 119.800 0.087 0.000 2.045 29 Q HA -0.227 4.113 4.340 -0.000 0.000 0.206 29 Q C 0.983 177.001 176.000 0.030 0.000 0.991 29 Q CA 2.275 58.099 55.803 0.035 0.000 0.851 29 Q CB -0.115 28.636 28.738 0.022 0.000 0.911 29 Q HN 0.599 nan 8.270 nan 0.000 0.418 30 D N -1.722 118.699 120.400 0.036 0.000 2.349 30 D HA 0.035 4.675 4.640 -0.000 0.000 0.224 30 D C 1.040 177.353 176.300 0.022 0.000 1.029 30 D CA 0.888 54.904 54.000 0.026 0.000 0.879 30 D CB 0.195 41.010 40.800 0.026 0.000 0.906 30 D HN 0.381 nan 8.370 nan 0.000 0.528 31 G N 0.737 109.552 108.800 0.024 0.000 2.194 31 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.236 31 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.236 31 G C 0.381 175.288 174.900 0.012 0.000 0.987 31 G CA 0.032 45.142 45.100 0.017 0.000 0.635 31 G HN 0.716 nan 8.290 nan 0.000 0.520 32 R N 0.524 121.030 120.500 0.010 0.000 2.577 32 R HA 0.701 5.041 4.340 -0.000 0.000 0.269 32 R C 0.230 176.517 176.300 -0.021 0.000 1.084 32 R CA -0.466 55.632 56.100 -0.003 0.000 1.163 32 R CB 0.977 31.275 30.300 -0.004 0.000 1.100 32 R HN 0.169 nan 8.270 nan 0.000 0.547 33 K N 0.565 120.947 120.400 -0.031 0.000 2.138 33 K HA 0.101 4.421 4.320 -0.000 0.000 0.251 33 K C 1.293 177.835 176.600 -0.097 0.000 1.015 33 K CA -0.350 55.906 56.287 -0.053 0.000 0.917 33 K CB 0.571 33.050 32.500 -0.036 0.000 1.021 33 K HN 0.499 nan 8.250 nan 0.000 0.485 34 L N 0.805 121.945 121.223 -0.139 0.000 2.265 34 L HA -0.155 4.185 4.340 -0.000 0.000 0.215 34 L C 1.869 178.650 176.870 -0.149 0.000 1.117 34 L CA 1.376 56.087 54.840 -0.215 0.000 0.782 34 L CB -0.719 41.199 42.059 -0.235 0.000 0.914 34 L HN 0.819 nan 8.230 nan 0.000 0.441 35 T N -5.815 108.685 114.554 -0.089 0.000 3.069 35 T HA 0.133 4.483 4.350 -0.000 0.000 0.252 35 T C 0.409 175.093 174.700 -0.027 0.000 1.053 35 T CA -0.518 61.549 62.100 -0.054 0.000 0.964 35 T CB -0.041 68.810 68.868 -0.029 0.000 1.005 35 T HN -0.042 nan 8.240 nan 0.000 0.532 36 D N 1.237 121.614 120.400 -0.039 0.000 2.302 36 D HA 0.339 4.979 4.640 -0.000 0.000 0.248 36 D C -0.659 175.629 176.300 -0.019 0.000 1.094 36 D CA -0.373 53.631 54.000 0.008 0.000 0.897 36 D CB 0.617 41.418 40.800 0.002 0.000 1.200 36 D HN 0.247 nan 8.370 nan 0.000 0.429 37 Y N 0.947 121.244 120.300 -0.005 0.000 2.301 37 Y HA 0.201 4.751 4.550 0.000 0.000 0.328 37 Y C 1.451 177.354 175.900 0.005 0.000 1.242 37 Y CA -0.091 58.010 58.100 0.003 0.000 1.323 37 Y CB 0.838 39.302 38.460 0.007 0.000 1.266 37 Y HN 0.098 nan 8.280 nan 0.000 0.527 38 R N 2.487 123.068 120.500 0.135 0.000 2.726 38 R HA 0.195 4.535 4.340 -0.000 0.000 0.272 38 R C -2.358 174.020 176.300 0.130 0.000 1.097 38 R CA -1.536 54.625 56.100 0.101 0.000 1.198 38 R CB -0.351 29.986 30.300 0.062 0.000 1.114 38 R HN 0.396 nan 8.270 nan 0.000 0.550 39 P HA -0.032 nan 4.420 nan 0.000 0.265 39 P C -1.196 176.144 177.300 0.067 0.000 1.193 39 P CA 0.013 63.155 63.100 0.071 0.000 0.765 39 P CB 0.449 32.179 31.700 0.050 0.000 0.823 40 L N 2.863 124.126 121.223 0.065 0.000 2.325 40 L HA 0.511 4.851 4.340 -0.000 0.000 0.281 40 L C -0.590 176.279 176.870 -0.003 0.000 1.004 40 L CA 0.043 54.895 54.840 0.020 0.000 0.823 40 L CB 1.454 43.516 42.059 0.005 0.000 1.236 40 L HN 0.177 nan 8.230 nan 0.000 0.415 41 S N 5.814 121.465 115.700 -0.082 0.000 2.472 41 S HA 0.753 5.223 4.470 -0.000 0.000 0.303 41 S C -0.575 173.852 174.600 -0.288 0.000 1.099 41 S CA -0.419 57.712 58.200 -0.114 0.000 1.077 41 S CB 1.194 64.371 63.200 -0.038 0.000 1.031 41 S HN 0.523 nan 8.310 nan 0.000 0.487 42 I N 2.279 122.599 120.570 -0.417 0.000 2.499 42 I HA 0.321 4.491 4.170 -0.000 0.000 0.288 42 I C -0.618 175.456 176.117 -0.071 0.000 1.048 42 I CA -0.429 60.689 61.300 -0.303 0.000 1.062 42 I CB 2.306 40.031 38.000 -0.457 0.000 1.238 42 I HN 0.423 nan 8.210 nan 0.000 0.426 43 T N 6.932 121.468 114.554 -0.030 0.000 2.788 43 T HA 0.533 4.883 4.350 -0.000 0.000 0.296 43 T C -0.000 174.747 174.700 0.079 0.000 1.009 43 T CA -0.447 61.685 62.100 0.053 0.000 0.949 43 T CB 0.722 69.644 68.868 0.090 0.000 0.946 43 T HN 0.258 nan 8.240 nan 0.000 0.453 44 L N 2.402 123.675 121.223 0.083 0.000 2.439 44 L HA 0.355 4.695 4.340 -0.000 0.000 0.261 44 L C 0.993 177.922 176.870 0.098 0.000 1.153 44 L CA -0.394 54.495 54.840 0.083 0.000 0.808 44 L CB 0.192 42.292 42.059 0.068 0.000 1.126 44 L HN 0.684 nan 8.230 nan 0.000 0.460 45 D N -0.327 120.126 120.400 0.089 0.000 2.772 45 D HA -0.305 4.335 4.640 -0.000 0.000 0.233 45 D C 0.490 176.838 176.300 0.080 0.000 1.143 45 D CA 0.814 54.855 54.000 0.070 0.000 0.700 45 D CB -0.853 39.971 40.800 0.041 0.000 1.076 45 D HN 0.574 nan 8.370 nan 0.000 0.430 46 Y N 0.120 120.425 120.300 0.007 0.000 2.220 46 Y HA 0.253 4.803 4.550 0.000 0.000 0.291 46 Y C 1.360 177.258 175.900 -0.003 0.000 1.129 46 Y CA 1.408 59.510 58.100 0.002 0.000 1.161 46 Y CB 0.142 38.602 38.460 0.001 0.000 0.997 46 Y HN 0.236 nan 8.280 nan 0.000 0.522 47 A N 1.475 124.349 122.820 0.090 0.000 2.366 47 A HA 0.262 4.582 4.320 -0.000 0.000 0.322 47 A C 0.966 178.537 177.584 -0.022 0.000 1.397 47 A CA -0.642 51.400 52.037 0.008 0.000 0.984 47 A CB 0.145 19.185 19.000 0.066 0.000 1.149 47 A HN 0.268 nan 8.150 nan 0.000 0.540 48 K N 1.839 122.197 120.400 -0.069 0.000 2.147 48 K HA -0.109 4.211 4.320 -0.000 0.000 0.205 48 K C 1.029 177.622 176.600 -0.011 0.000 1.049 48 K CA 1.496 57.758 56.287 -0.042 0.000 0.936 48 K CB -0.011 32.452 32.500 -0.061 0.000 0.722 48 K HN 0.675 nan 8.250 nan 0.000 0.446 49 K N 0.450 120.840 120.400 -0.018 0.000 2.444 49 K HA 0.143 4.463 4.320 -0.000 0.000 0.193 49 K C 0.364 176.971 176.600 0.012 0.000 1.024 49 K CA -0.210 56.073 56.287 -0.007 0.000 1.077 49 K CB 0.448 32.933 32.500 -0.025 0.000 0.833 49 K HN 0.061 nan 8.250 nan 0.000 0.517 50 A N 0.910 123.743 122.820 0.021 0.000 2.304 50 A HA 0.085 4.405 4.320 -0.000 0.000 0.271 50 A C 0.218 177.844 177.584 0.070 0.000 1.091 50 A CA -0.430 51.632 52.037 0.041 0.000 0.812 50 A CB 0.398 19.421 19.000 0.039 0.000 1.056 50 A HN 0.073 nan 8.150 nan 0.000 0.489 51 D N 0.347 120.799 120.400 0.086 0.000 2.183 51 D HA 0.180 4.820 4.640 -0.000 0.000 0.203 51 D C 0.876 177.192 176.300 0.026 0.000 0.969 51 D CA 2.002 56.061 54.000 0.098 0.000 0.842 51 D CB 0.064 40.917 40.800 0.089 0.000 0.957 51 D HN 0.726 nan 8.370 nan 0.000 0.484 52 G N -1.053 107.763 108.800 0.026 0.000 2.733 52 G HA2 0.538 4.498 3.960 -0.000 0.000 0.297 52 G HA3 0.538 4.498 3.960 -0.000 0.000 0.297 52 G C -1.222 173.705 174.900 0.045 0.000 1.422 52 G CA -0.408 44.705 45.100 0.022 0.000 0.942 52 G HN 0.094 nan 8.290 nan 0.000 0.510 53 S N -0.991 114.744 115.700 0.058 0.000 2.570 53 S HA 0.920 5.390 4.470 -0.000 0.000 0.270 53 S C -0.762 173.887 174.600 0.081 0.000 1.149 53 S CA -0.325 57.921 58.200 0.075 0.000 0.837 53 S CB 1.871 65.127 63.200 0.093 0.000 1.124 53 S HN 2.338 nan 8.310 nan 0.000 0.465 54 A N 0.893 123.756 122.820 0.072 0.000 2.459 54 A HA 0.727 5.047 4.320 -0.000 0.000 0.296 54 A C -1.553 176.029 177.584 -0.002 0.000 1.039 54 A CA -0.587 51.476 52.037 0.044 0.000 0.698 54 A CB 1.397 20.413 19.000 0.027 0.000 1.261 54 A HN 1.261 nan 8.150 nan 0.000 0.405 55 L N 3.443 124.633 121.223 -0.055 0.000 2.265 55 L HA 0.677 5.017 4.340 -0.000 0.000 0.289 55 L C -1.017 175.766 176.870 -0.145 0.000 1.033 55 L CA -0.188 54.543 54.840 -0.182 0.000 0.814 55 L CB 1.333 43.118 42.059 -0.457 0.000 1.203 55 L HN 0.430 nan 8.230 nan 0.000 0.423 56 V N 5.601 125.442 119.914 -0.122 0.000 2.398 56 V HA 0.440 4.560 4.120 -0.000 0.000 0.286 56 V C -0.137 175.897 176.094 -0.100 0.000 1.026 56 V CA -0.732 61.498 62.300 -0.115 0.000 0.868 56 V CB 1.542 33.311 31.823 -0.090 0.000 0.982 56 V HN 0.641 nan 8.190 nan 0.000 0.443 57 K N 4.723 125.067 120.400 -0.095 0.000 2.367 57 K HA 0.560 4.880 4.320 -0.000 0.000 0.263 57 K C -1.176 175.403 176.600 -0.036 0.000 1.000 57 K CA -0.663 55.588 56.287 -0.060 0.000 0.891 57 K CB 1.703 34.174 32.500 -0.049 0.000 1.117 57 K HN 0.415 nan 8.250 nan 0.000 0.443 58 L N 3.595 124.809 121.223 -0.015 0.000 2.324 58 L HA 0.399 4.739 4.340 -0.000 0.000 0.274 58 L C 0.562 177.449 176.870 0.029 0.000 1.012 58 L CA 0.699 55.555 54.840 0.027 0.000 0.859 58 L CB 0.614 42.705 42.059 0.053 0.000 1.224 58 L HN 0.888 nan 8.230 nan 0.000 0.429 59 G N 3.585 112.406 108.800 0.035 0.000 2.596 59 G HA2 -0.432 3.528 3.960 -0.000 0.000 0.304 59 G HA3 -0.432 3.528 3.960 -0.000 0.000 0.304 59 G C 0.679 175.589 174.900 0.016 0.000 1.189 59 G CA 0.755 45.871 45.100 0.027 0.000 0.986 59 G HN 1.128 nan 8.290 nan 0.000 0.548 60 T N -1.981 112.583 114.554 0.017 0.000 3.069 60 T HA 0.456 4.806 4.350 -0.000 0.000 0.252 60 T C 0.884 175.589 174.700 0.008 0.000 1.053 60 T CA 1.273 63.382 62.100 0.016 0.000 0.964 60 T CB 0.207 69.091 68.868 0.028 0.000 1.005 60 T HN 0.698 nan 8.240 nan 0.000 0.532 61 T N 3.642 118.191 114.554 -0.007 0.000 2.794 61 T HA 0.514 4.864 4.350 -0.000 0.000 0.296 61 T C -0.273 174.400 174.700 -0.046 0.000 0.949 61 T CA -0.073 62.003 62.100 -0.041 0.000 1.101 61 T CB 0.446 69.269 68.868 -0.075 0.000 0.905 61 T HN 0.320 nan 8.240 nan 0.000 0.516 62 M N 3.629 123.200 119.600 -0.049 0.000 2.253 62 M HA 0.533 5.013 4.480 -0.000 0.000 0.314 62 M C -1.146 175.122 176.300 -0.053 0.000 1.019 62 M CA -0.920 54.347 55.300 -0.056 0.000 0.932 62 M CB 2.189 34.758 32.600 -0.053 0.000 1.606 62 M HN 0.245 nan 8.290 nan 0.000 0.430 63 V N 3.994 123.873 119.914 -0.058 0.000 2.638 63 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 63 V C -1.181 174.894 176.094 -0.033 0.000 1.052 63 V CA -0.801 61.481 62.300 -0.030 0.000 0.885 63 V CB 2.386 34.190 31.823 -0.031 0.000 0.999 63 V HN 0.696 nan 8.190 nan 0.000 0.424 64 L N 4.677 125.908 121.223 0.015 0.000 2.298 64 L HA 0.922 5.262 4.340 -0.000 0.000 0.284 64 L C 0.091 177.009 176.870 0.081 0.000 1.013 64 L CA -0.171 54.677 54.840 0.013 0.000 0.824 64 L CB 1.036 43.093 42.059 -0.003 0.000 1.221 64 L HN 0.795 nan 8.230 nan 0.000 0.418 65 A N 3.410 126.269 122.820 0.065 0.000 2.324 65 A HA 0.939 5.259 4.320 -0.000 0.000 0.330 65 A C -0.087 177.545 177.584 0.080 0.000 1.165 65 A CA 0.052 52.143 52.037 0.090 0.000 0.813 65 A CB 1.205 20.251 19.000 0.076 0.000 1.197 65 A HN 0.947 nan 8.150 nan 0.000 0.484 66 G N 0.280 109.132 108.800 0.087 0.000 2.682 66 G HA2 0.616 4.576 3.960 -0.000 0.000 0.300 66 G HA3 0.616 4.576 3.960 -0.000 0.000 0.300 66 G C -0.489 174.465 174.900 0.090 0.000 1.391 66 G CA 0.105 45.248 45.100 0.072 0.000 0.990 66 G HN 1.165 nan 8.290 nan 0.000 0.501 67 T N -1.405 113.197 114.554 0.081 0.000 2.945 67 T HA 0.812 5.162 4.350 -0.000 0.000 0.286 67 T C -0.564 174.205 174.700 0.114 0.000 1.025 67 T CA -0.872 61.289 62.100 0.102 0.000 1.039 67 T CB 2.423 71.326 68.868 0.058 0.000 1.068 67 T HN 0.449 nan 8.240 nan 0.000 0.497 68 K N 1.007 121.514 120.400 0.178 0.000 2.581 68 K HA 0.613 4.933 4.320 -0.000 0.000 0.249 68 K C -1.878 174.903 176.600 0.302 0.000 0.966 68 K CA -0.516 55.887 56.287 0.194 0.000 0.811 68 K CB 1.386 33.972 32.500 0.143 0.000 1.223 68 K HN 0.519 nan 8.250 nan 0.000 0.438 69 L N 2.684 124.050 121.223 0.239 0.000 2.309 69 L HA 0.543 4.883 4.340 -0.000 0.000 0.282 69 L C -0.413 176.741 176.870 0.474 0.000 1.036 69 L CA 0.058 55.069 54.840 0.285 0.000 0.806 69 L CB 1.601 43.634 42.059 -0.043 0.000 1.220 69 L HN 0.628 nan 8.230 nan 0.000 0.429 70 E N 2.732 123.273 120.200 0.568 0.000 2.367 70 E HA 0.522 4.872 4.350 -0.000 0.000 0.273 70 E C -1.238 175.547 176.600 0.308 0.000 0.903 70 E CA -0.765 55.906 56.400 0.451 0.000 0.764 70 E CB 2.645 32.605 29.700 0.433 0.000 1.252 70 E HN 0.362 nan 8.360 nan 0.000 0.446 71 I N 2.155 122.764 120.570 0.065 0.000 2.331 71 I HA 0.272 4.442 4.170 -0.000 0.000 0.292 71 I C -0.429 175.644 176.117 -0.074 0.000 0.998 71 I CA -0.126 61.070 61.300 -0.174 0.000 1.267 71 I CB 0.709 38.511 38.000 -0.329 0.000 1.386 71 I HN 0.273 nan 8.210 nan 0.000 0.476 72 D N 4.599 124.933 120.400 -0.110 0.000 2.547 72 D HA 0.343 4.983 4.640 -0.000 0.000 0.231 72 D C -0.095 176.125 176.300 -0.133 0.000 1.099 72 D CA -0.507 53.443 54.000 -0.085 0.000 0.901 72 D CB 1.863 42.610 40.800 -0.089 0.000 1.478 72 D HN 0.414 nan 8.370 nan 0.000 0.471 73 K N 1.175 121.520 120.400 -0.092 0.000 2.382 73 K HA 0.395 4.715 4.320 -0.000 0.000 0.275 73 K C -2.403 174.099 176.600 -0.162 0.000 1.009 73 K CA -0.976 55.255 56.287 -0.093 0.000 0.970 73 K CB -0.778 31.702 32.500 -0.033 0.000 0.934 73 K HN 0.229 nan 8.250 nan 0.000 0.479 74 P HA 0.158 nan 4.420 nan 0.000 0.274 74 P C -0.832 176.397 177.300 -0.119 0.000 1.231 74 P CA -0.424 62.536 63.100 -0.234 0.000 0.790 74 P CB 0.113 31.730 31.700 -0.140 0.000 0.951 75 Y N -0.471 119.815 120.300 -0.024 0.000 2.511 75 Y HA 0.186 4.736 4.550 -0.000 0.000 0.332 75 Y C 2.372 178.263 175.900 -0.015 0.000 1.177 75 Y CA 0.192 58.281 58.100 -0.019 0.000 1.422 75 Y CB -1.120 37.327 38.460 -0.023 0.000 1.271 75 Y HN 0.547 nan 8.280 nan 0.000 0.550 76 E N 1.594 121.890 120.200 0.160 0.000 2.130 76 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 76 E C 1.581 178.221 176.600 0.067 0.000 0.998 76 E CA 1.856 58.304 56.400 0.080 0.000 0.806 76 E CB -1.225 28.507 29.700 0.053 0.000 0.738 76 E HN 0.856 nan 8.360 nan 0.000 0.459 77 D N -0.312 120.136 120.400 0.079 0.000 2.349 77 D HA 0.204 4.844 4.640 -0.000 0.000 0.224 77 D C 1.361 177.700 176.300 0.065 0.000 1.029 77 D CA 1.272 55.303 54.000 0.053 0.000 0.879 77 D CB -0.192 40.623 40.800 0.024 0.000 0.906 77 D HN 0.700 nan 8.370 nan 0.000 0.528 78 T N -3.502 111.107 114.554 0.092 0.000 3.905 78 T HA 0.401 4.751 4.350 -0.000 0.000 0.227 78 T C -2.537 172.183 174.700 0.034 0.000 1.055 78 T CA -0.561 61.579 62.100 0.067 0.000 1.607 78 T CB 1.189 70.113 68.868 0.095 0.000 0.781 78 T HN -0.064 nan 8.240 nan 0.000 0.639 79 P HA 0.055 nan 4.420 nan 0.000 0.222 79 P C 0.433 177.720 177.300 -0.021 0.000 1.147 79 P CA 0.808 63.909 63.100 0.001 0.000 0.790 79 P CB 0.106 31.809 31.700 0.005 0.000 0.780 80 N N -0.224 118.465 118.700 -0.018 0.000 2.644 80 N HA 0.156 4.896 4.740 -0.000 0.000 0.313 80 N C -0.381 175.113 175.510 -0.027 0.000 1.863 80 N CA 0.045 53.080 53.050 -0.024 0.000 0.918 80 N CB 1.012 39.490 38.487 -0.015 0.000 1.320 80 N HN 0.228 nan 8.380 nan 0.000 0.490 81 Q N -0.332 119.443 119.800 -0.041 0.000 2.320 81 Q HA 0.419 4.759 4.340 -0.000 0.000 0.272 81 Q C -0.376 175.581 176.000 -0.072 0.000 1.023 81 Q CA -0.668 55.111 55.803 -0.040 0.000 0.855 81 Q CB 2.390 31.113 28.738 -0.026 0.000 1.367 81 Q HN 0.365 nan 8.270 nan 0.000 0.406 82 G N 1.725 110.495 108.800 -0.050 0.000 2.588 82 G HA2 0.285 4.245 3.960 -0.000 0.000 0.278 82 G HA3 0.285 4.245 3.960 -0.000 0.000 0.278 82 G C -0.413 174.430 174.900 -0.095 0.000 1.307 82 G CA -0.268 44.796 45.100 -0.060 0.000 1.016 82 G HN 0.619 nan 8.290 nan 0.000 0.503 83 N N -0.994 117.637 118.700 -0.116 0.000 2.272 83 N HA 0.459 5.199 4.740 -0.000 0.000 0.305 83 N C -1.517 173.921 175.510 -0.120 0.000 1.103 83 N CA -0.529 52.443 53.050 -0.130 0.000 0.791 83 N CB 2.512 40.866 38.487 -0.221 0.000 1.356 83 N HN 0.324 nan 8.380 nan 0.000 0.486 84 L N 1.847 123.014 121.223 -0.094 0.000 2.356 84 L HA 0.632 4.972 4.340 -0.000 0.000 0.277 84 L C -1.327 175.476 176.870 -0.112 0.000 0.996 84 L CA -0.389 54.393 54.840 -0.097 0.000 0.822 84 L CB 0.914 42.944 42.059 -0.048 0.000 1.256 84 L HN 0.498 nan 8.230 nan 0.000 0.413 85 I N 6.072 126.545 120.570 -0.162 0.000 2.439 85 I HA 0.406 4.576 4.170 -0.000 0.000 0.283 85 I C -0.877 175.255 176.117 0.025 0.000 1.023 85 I CA -0.771 60.451 61.300 -0.130 0.000 1.100 85 I CB 1.896 39.665 38.000 -0.386 0.000 1.238 85 I HN 0.246 nan 8.210 nan 0.000 0.445 86 V N 5.280 125.224 119.914 0.049 0.000 2.427 86 V HA 0.433 4.553 4.120 -0.000 0.000 0.286 86 V C -0.323 175.834 176.094 0.105 0.000 1.034 86 V CA -0.573 61.776 62.300 0.083 0.000 0.893 86 V CB 1.708 33.562 31.823 0.052 0.000 0.982 86 V HN 0.720 nan 8.190 nan 0.000 0.452 87 N N 3.008 121.787 118.700 0.132 0.000 2.295 87 N HA 0.670 5.410 4.740 -0.000 0.000 0.293 87 N C -1.501 174.053 175.510 0.072 0.000 1.040 87 N CA -0.330 52.789 53.050 0.114 0.000 0.840 87 N CB 2.189 40.776 38.487 0.166 0.000 1.468 87 N HN 0.389 nan 8.380 nan 0.000 0.478 88 V N 2.353 122.274 119.914 0.011 0.000 2.604 88 V HA 0.498 4.618 4.120 -0.000 0.000 0.305 88 V C -0.670 175.339 176.094 -0.142 0.000 1.043 88 V CA -0.685 61.587 62.300 -0.046 0.000 0.888 88 V CB 1.753 33.563 31.823 -0.022 0.000 0.995 88 V HN 0.635 nan 8.190 nan 0.000 0.429 89 E N 4.774 124.790 120.200 -0.307 0.000 2.224 89 E HA 0.521 4.871 4.350 -0.000 0.000 0.265 89 E C -1.454 174.993 176.600 -0.255 0.000 0.878 89 E CA -0.673 55.497 56.400 -0.383 0.000 0.759 89 E CB 2.794 32.021 29.700 -0.788 0.000 1.164 89 E HN 0.488 nan 8.360 nan 0.000 0.414 90 L N 4.328 125.485 121.223 -0.111 0.000 2.264 90 L HA 0.316 4.656 4.340 -0.000 0.000 0.289 90 L C 1.050 177.919 176.870 -0.001 0.000 1.044 90 L CA -0.221 54.617 54.840 -0.005 0.000 0.807 90 L CB 0.666 42.778 42.059 0.088 0.000 1.192 90 L HN 0.508 nan 8.230 nan 0.000 0.425 91 L N 1.825 123.065 121.223 0.028 0.000 2.316 91 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 91 L C -0.747 176.154 176.870 0.052 0.000 1.070 91 L CA -0.264 54.599 54.840 0.039 0.000 0.820 91 L CB -1.261 40.840 42.059 0.070 0.000 0.992 91 L HN 0.553 nan 8.230 nan 0.000 0.466 105 E N -1.660 118.543 120.200 0.004 0.000 1.416 105 E HA -0.101 4.249 4.350 -0.000 0.000 0.227 105 E C 0.189 176.795 176.600 0.010 0.000 1.060 105 E CA 0.526 56.930 56.400 0.006 0.000 1.299 105 E CB -1.215 28.487 29.700 0.003 0.000 4.485 105 E HN 0.171 nan 8.360 nan 0.000 0.757 106 N N 1.310 120.021 118.700 0.018 0.000 2.270 106 N HA -0.026 4.714 4.740 -0.000 0.000 0.181 106 N C 1.695 177.221 175.510 0.027 0.000 1.016 106 N CA 1.348 54.416 53.050 0.031 0.000 0.870 106 N CB -0.062 38.459 38.487 0.056 0.000 0.979 106 N HN 0.310 nan 8.380 nan 0.000 0.431 107 A N 1.668 124.500 122.820 0.019 0.000 1.898 107 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 107 A C 2.320 179.905 177.584 0.003 0.000 1.181 107 A CA 0.793 52.832 52.037 0.003 0.000 0.620 107 A CB -0.600 18.391 19.000 -0.015 0.000 0.819 107 A HN 0.131 nan 8.150 nan 0.000 0.442 108 I N -0.586 119.987 120.570 0.005 0.000 2.142 108 I HA -0.276 3.894 4.170 -0.000 0.000 0.240 108 I C 2.605 178.726 176.117 0.007 0.000 1.078 108 I CA 1.838 63.143 61.300 0.007 0.000 1.343 108 I CB -0.324 37.680 38.000 0.007 0.000 1.046 108 I HN 0.547 nan 8.210 nan 0.000 0.405 109 E N 1.329 121.532 120.200 0.006 0.000 2.049 109 E HA -0.261 4.089 4.350 -0.000 0.000 0.198 109 E C 2.367 178.968 176.600 0.002 0.000 1.007 109 E CA 1.581 57.983 56.400 0.003 0.000 0.809 109 E CB -0.127 29.575 29.700 0.003 0.000 0.749 109 E HN 0.425 nan 8.360 nan 0.000 0.450 110 L N 0.503 121.729 121.223 0.005 0.000 2.012 110 L HA -0.243 4.097 4.340 -0.000 0.000 0.210 110 L C 2.770 179.644 176.870 0.006 0.000 1.073 110 L CA 1.402 56.244 54.840 0.003 0.000 0.748 110 L CB -0.604 41.455 42.059 -0.001 0.000 0.891 110 L HN 0.244 nan 8.230 nan 0.000 0.431 111 A N 0.225 123.051 122.820 0.010 0.000 1.865 111 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 111 A C 2.379 179.972 177.584 0.016 0.000 1.191 111 A CA 1.933 53.981 52.037 0.019 0.000 0.623 111 A CB -0.582 18.433 19.000 0.025 0.000 0.826 111 A HN 0.367 nan 8.150 nan 0.000 0.444 112 R N -0.804 119.702 120.500 0.010 0.000 2.081 112 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 112 R C 2.044 178.345 176.300 0.001 0.000 1.131 112 R CA 1.404 57.507 56.100 0.005 0.000 0.960 112 R CB -0.701 29.600 30.300 0.001 0.000 0.856 112 R HN 0.396 nan 8.270 nan 0.000 0.436 113 V N 0.777 120.689 119.914 -0.003 0.000 2.295 113 V HA -0.215 3.905 4.120 -0.000 0.000 0.246 113 V C 2.419 178.512 176.094 -0.001 0.000 1.049 113 V CA 1.598 63.892 62.300 -0.009 0.000 1.024 113 V CB -0.326 31.487 31.823 -0.017 0.000 0.648 113 V HN 0.112 nan 8.190 nan 0.000 0.447 114 V N 0.382 120.301 119.914 0.008 0.000 2.255 114 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 114 V C 2.449 178.555 176.094 0.021 0.000 1.051 114 V CA 2.449 64.760 62.300 0.019 0.000 1.018 114 V CB -0.723 31.115 31.823 0.025 0.000 0.641 114 V HN 0.693 nan 8.190 nan 0.000 0.445 115 D N 0.004 120.415 120.400 0.019 0.000 2.103 115 D HA -0.261 4.379 4.640 -0.000 0.000 0.190 115 D C 2.372 178.681 176.300 0.015 0.000 0.997 115 D CA 1.934 55.944 54.000 0.017 0.000 0.833 115 D CB -0.117 40.691 40.800 0.013 0.000 0.961 115 D HN 0.308 nan 8.370 nan 0.000 0.447 116 R N -0.098 120.407 120.500 0.009 0.000 2.103 116 R HA -0.152 4.188 4.340 -0.000 0.000 0.242 116 R C 2.599 178.906 176.300 0.013 0.000 1.142 116 R CA 1.881 57.984 56.100 0.006 0.000 0.960 116 R CB -0.262 30.036 30.300 -0.004 0.000 0.858 116 R HN 0.284 nan 8.270 nan 0.000 0.439 117 S N -0.182 115.527 115.700 0.015 0.000 2.461 117 S HA -0.001 4.469 4.470 -0.000 0.000 0.228 117 S C 1.933 176.564 174.600 0.051 0.000 1.005 117 S CA 0.452 58.667 58.200 0.025 0.000 0.942 117 S CB -0.089 63.121 63.200 0.017 0.000 0.776 117 S HN 0.228 nan 8.310 nan 0.000 0.514 118 L N 0.452 121.703 121.223 0.047 0.000 2.131 118 L HA 0.192 4.532 4.340 -0.000 0.000 0.206 118 L C 3.102 179.999 176.870 0.045 0.000 1.087 118 L CA 1.065 55.939 54.840 0.055 0.000 0.767 118 L CB -0.357 41.725 42.059 0.039 0.000 0.917 118 L HN 0.285 nan 8.230 nan 0.000 0.441 119 R N 0.190 120.707 120.500 0.030 0.000 2.055 119 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 119 R C 1.833 178.152 176.300 0.031 0.000 1.135 119 R CA 1.477 57.590 56.100 0.021 0.000 0.959 119 R CB 0.012 30.319 30.300 0.012 0.000 0.854 119 R HN 0.237 nan 8.270 nan 0.000 0.431 120 D N 0.117 120.537 120.400 0.033 0.000 2.178 120 D HA -0.120 4.520 4.640 -0.000 0.000 0.202 120 D C 1.833 178.170 176.300 0.062 0.000 0.974 120 D CA 1.667 55.689 54.000 0.036 0.000 0.841 120 D CB -0.130 40.684 40.800 0.023 0.000 0.953 120 D HN 0.309 nan 8.370 nan 0.000 0.478 121 S N 0.014 115.768 115.700 0.091 0.000 2.481 121 S HA -0.083 4.387 4.470 -0.000 0.000 0.231 121 S C 1.124 175.860 174.600 0.225 0.000 0.996 121 S CA 0.449 58.748 58.200 0.165 0.000 0.942 121 S CB -0.130 63.191 63.200 0.203 0.000 0.768 121 S HN 0.185 nan 8.310 nan 0.000 0.520 122 K N 0.001 120.469 120.400 0.113 0.000 3.016 122 K HA -0.264 4.056 4.320 -0.000 0.000 0.262 122 K C 1.072 177.631 176.600 -0.067 0.000 1.043 122 K CA 0.373 56.679 56.287 0.032 0.000 0.761 122 K CB -1.731 30.781 32.500 0.021 0.000 1.230 122 K HN 0.596 nan 8.250 nan 0.000 0.485 123 A N 0.024 122.860 122.820 0.026 0.000 1.908 123 A HA -0.096 4.224 4.320 -0.000 0.000 0.218 123 A C 0.847 178.325 177.584 -0.178 0.000 1.181 123 A CA 1.378 53.368 52.037 -0.078 0.000 0.627 123 A CB -0.003 19.093 19.000 0.159 0.000 0.818 123 A HN 0.341 nan 8.150 nan 0.000 0.445 124 L N 0.381 121.540 121.223 -0.107 0.000 2.287 124 L HA 0.461 4.801 4.340 -0.000 0.000 0.287 124 L C -0.973 175.834 176.870 -0.105 0.000 1.022 124 L CA -0.772 53.992 54.840 -0.128 0.000 0.814 124 L CB 1.340 43.341 42.059 -0.096 0.000 1.217 124 L HN 0.146 nan 8.230 nan 0.000 0.420 125 D N 4.680 125.009 120.400 -0.119 0.000 2.393 125 D HA 0.136 4.776 4.640 -0.000 0.000 0.232 125 D C 1.032 177.297 176.300 -0.059 0.000 1.192 125 D CA 0.043 53.992 54.000 -0.085 0.000 0.882 125 D CB 0.653 41.398 40.800 -0.092 0.000 1.038 125 D HN 0.667 nan 8.370 nan 0.000 0.499 126 L N 2.585 123.783 121.223 -0.042 0.000 2.275 126 L HA -0.109 4.231 4.340 -0.000 0.000 0.215 126 L C 2.416 179.275 176.870 -0.018 0.000 1.119 126 L CA 1.228 56.051 54.840 -0.029 0.000 0.790 126 L CB -0.479 41.565 42.059 -0.026 0.000 0.919 126 L HN 0.459 nan 8.230 nan 0.000 0.443 127 T N -3.436 111.106 114.554 -0.020 0.000 3.035 127 T HA -0.128 4.222 4.350 -0.000 0.000 0.268 127 T C 1.553 176.249 174.700 -0.007 0.000 1.109 127 T CA 0.660 62.751 62.100 -0.014 0.000 1.119 127 T CB -0.129 68.731 68.868 -0.014 0.000 0.900 127 T HN 0.259 nan 8.240 nan 0.000 0.503 128 K N 0.434 120.829 120.400 -0.009 0.000 2.437 128 K HA 0.364 4.684 4.320 -0.000 0.000 0.198 128 K C 0.890 177.514 176.600 0.040 0.000 1.024 128 K CA -0.052 56.236 56.287 0.002 0.000 1.148 128 K CB 0.094 32.581 32.500 -0.022 0.000 0.860 128 K HN 0.378 nan 8.250 nan 0.000 0.515 129 L N 1.049 122.308 121.223 0.059 0.000 2.700 129 L HA 0.146 4.486 4.340 -0.000 0.000 0.234 129 L C -0.101 176.860 176.870 0.152 0.000 1.156 129 L CA -0.245 54.694 54.840 0.166 0.000 0.946 129 L CB 0.764 42.904 42.059 0.134 0.000 1.216 129 L HN -0.131 nan 8.230 nan 0.000 0.493 130 V N 0.663 120.611 119.914 0.056 0.000 2.530 130 V HA 0.119 4.239 4.120 -0.000 0.000 0.282 130 V C 1.091 177.170 176.094 -0.025 0.000 1.048 130 V CA 0.209 62.502 62.300 -0.012 0.000 0.997 130 V CB 1.936 33.745 31.823 -0.023 0.000 0.987 130 V HN 0.177 nan 8.190 nan 0.000 0.477 131 I N 2.704 123.207 120.570 -0.112 0.000 3.098 131 I HA 0.255 4.425 4.170 -0.000 0.000 0.241 131 I C 1.239 177.302 176.117 -0.090 0.000 1.081 131 I CA 0.840 62.064 61.300 -0.127 0.000 1.487 131 I CB 0.038 37.870 38.000 -0.280 0.000 1.366 131 I HN 0.691 nan 8.210 nan 0.000 0.463 132 E N 2.661 122.797 120.200 -0.107 0.000 2.182 132 E HA 0.461 4.811 4.350 -0.000 0.000 0.258 132 E C -2.654 173.904 176.600 -0.070 0.000 0.879 132 E CA -2.253 54.101 56.400 -0.076 0.000 0.754 132 E CB 0.219 29.873 29.700 -0.077 0.000 1.162 132 E HN 0.018 nan 8.360 nan 0.000 0.419 133 P HA 0.208 nan 4.420 nan 0.000 0.266 133 P C 1.327 178.601 177.300 -0.044 0.000 1.195 133 P CA 1.744 64.817 63.100 -0.045 0.000 0.768 133 P CB 1.257 32.938 31.700 -0.031 0.000 0.838 134 G N 1.146 109.919 108.800 -0.045 0.000 2.382 134 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.259 134 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.259 134 G C 1.251 176.124 174.900 -0.046 0.000 1.009 134 G CA 1.244 46.321 45.100 -0.038 0.000 0.625 134 G HN 0.814 nan 8.290 nan 0.000 0.541 135 K N -0.638 119.728 120.400 -0.057 0.000 2.172 135 K HA 0.703 5.023 4.320 -0.000 0.000 0.203 135 K C 1.325 177.871 176.600 -0.089 0.000 1.040 135 K CA 2.061 58.310 56.287 -0.062 0.000 0.974 135 K CB -0.074 32.392 32.500 -0.057 0.000 0.857 135 K HN 2.062 nan 8.250 nan 0.000 0.464 136 S N -0.487 115.143 115.700 -0.117 0.000 2.603 136 S HA 0.588 5.058 4.470 -0.000 0.000 0.274 136 S C -0.592 173.881 174.600 -0.211 0.000 1.168 136 S CA -0.127 57.972 58.200 -0.168 0.000 0.963 136 S CB 0.767 63.855 63.200 -0.187 0.000 1.078 136 S HN 1.144 nan 8.310 nan 0.000 0.477 137 V N -0.725 119.048 119.914 -0.235 0.000 3.102 137 V HA 0.813 4.933 4.120 -0.000 0.000 0.312 137 V C -1.217 174.738 176.094 -0.232 0.000 1.135 137 V CA -1.504 60.662 62.300 -0.224 0.000 1.022 137 V CB 0.919 32.652 31.823 -0.150 0.000 1.056 137 V HN 0.978 nan 8.190 nan 0.000 0.436 138 W N 0.531 121.784 121.300 -0.079 0.000 2.287 138 W HA 0.604 5.264 4.660 -0.000 0.000 0.313 138 W C 0.349 176.800 176.519 -0.114 0.000 1.267 138 W CA 0.002 57.309 57.345 -0.063 0.000 1.201 138 W CB 1.386 30.820 29.460 -0.043 0.000 1.196 138 W HN 0.619 nan 8.180 nan 0.000 0.536 139 T N 3.261 117.921 114.554 0.178 0.000 2.749 139 T HA 0.311 4.661 4.350 -0.000 0.000 0.287 139 T C -0.442 174.247 174.700 -0.017 0.000 0.970 139 T CA -0.625 61.443 62.100 -0.053 0.000 0.980 139 T CB 0.783 69.530 68.868 -0.201 0.000 0.924 139 T HN 0.056 nan 8.240 nan 0.000 0.456 140 V N 4.536 124.390 119.914 -0.099 0.000 2.334 140 V HA 0.252 4.372 4.120 -0.000 0.000 0.267 140 V C -0.587 175.465 176.094 -0.070 0.000 1.040 140 V CA -0.999 61.281 62.300 -0.034 0.000 0.866 140 V CB -0.000 31.798 31.823 -0.041 0.000 1.019 140 V HN 0.842 nan 8.190 nan 0.000 0.468 141 W N 5.706 127.045 121.300 0.065 0.000 2.358 141 W HA 0.531 5.191 4.660 -0.000 0.000 0.307 141 W C -0.191 176.362 176.519 0.057 0.000 1.203 141 W CA -0.473 56.913 57.345 0.069 0.000 1.279 141 W CB 0.976 30.481 29.460 0.076 0.000 1.264 141 W HN 0.378 nan 8.180 nan 0.000 0.474 142 L N 5.654 127.029 121.223 0.254 0.000 2.276 142 L HA 0.433 4.773 4.340 -0.000 0.000 0.286 142 L C -0.742 176.252 176.870 0.207 0.000 1.024 142 L CA -0.278 54.670 54.840 0.181 0.000 0.826 142 L CB 0.413 42.536 42.059 0.107 0.000 1.211 142 L HN 0.285 nan 8.230 nan 0.000 0.422 143 D N 5.071 125.597 120.400 0.211 0.000 2.381 143 D HA 0.354 4.994 4.640 -0.000 0.000 0.235 143 D C -0.911 175.555 176.300 0.277 0.000 1.068 143 D CA -0.154 54.001 54.000 0.257 0.000 0.832 143 D CB 2.539 43.507 40.800 0.281 0.000 1.101 143 D HN 0.251 nan 8.370 nan 0.000 0.515 144 V N 3.523 123.594 119.914 0.262 0.000 2.357 144 V HA 0.214 4.334 4.120 -0.000 0.000 0.284 144 V C -0.907 175.324 176.094 0.227 0.000 1.018 144 V CA -0.705 61.721 62.300 0.210 0.000 0.841 144 V CB 0.773 32.655 31.823 0.097 0.000 0.991 144 V HN 0.392 nan 8.190 nan 0.000 0.437 145 Y N 3.351 123.663 120.300 0.020 0.000 2.356 145 Y HA 0.458 5.008 4.550 0.000 0.000 0.334 145 Y C 0.228 176.126 175.900 -0.003 0.000 0.958 145 Y CA -0.873 57.236 58.100 0.016 0.000 1.196 145 Y CB 1.913 40.387 38.460 0.024 0.000 1.137 145 Y HN 0.404 nan 8.280 nan 0.000 0.485 146 V N 6.562 126.492 119.914 0.026 0.000 2.405 146 V HA 0.031 4.151 4.120 -0.000 0.000 0.264 146 V C 0.940 177.059 176.094 0.042 0.000 1.048 146 V CA 0.322 62.621 62.300 -0.002 0.000 0.966 146 V CB 0.271 32.054 31.823 -0.067 0.000 1.015 146 V HN 0.827 nan 8.190 nan 0.000 0.477 147 L N 2.346 123.596 121.223 0.045 0.000 2.354 147 L HA 0.364 4.704 4.340 -0.000 0.000 0.212 147 L C 0.409 177.312 176.870 0.054 0.000 1.091 147 L CA 0.619 55.496 54.840 0.062 0.000 0.828 147 L CB 0.250 42.337 42.059 0.045 0.000 0.973 147 L HN 0.544 nan 8.230 nan 0.000 0.461 148 D N -1.056 119.365 120.400 0.034 0.000 2.686 148 D HA 0.171 4.811 4.640 -0.000 0.000 0.249 148 D C -1.499 174.836 176.300 0.057 0.000 1.260 148 D CA -0.466 53.567 54.000 0.054 0.000 0.910 148 D CB 1.251 42.068 40.800 0.028 0.000 1.323 148 D HN -0.092 nan 8.370 nan 0.000 0.561 149 Y N 2.223 122.527 120.300 0.007 0.000 2.595 149 Y HA 0.447 4.997 4.550 -0.000 0.000 0.347 149 Y C 1.227 177.131 175.900 0.007 0.000 1.025 149 Y CA -0.111 57.993 58.100 0.006 0.000 1.295 149 Y CB 0.968 39.430 38.460 0.003 0.000 1.147 149 Y HN 0.554 nan 8.280 nan 0.000 0.515 150 G N 2.749 111.613 108.800 0.107 0.000 3.774 150 G HA2 0.445 4.405 3.960 -0.000 0.000 0.287 150 G HA3 0.445 4.405 3.960 -0.000 0.000 0.287 150 G C 0.212 175.168 174.900 0.094 0.000 1.030 150 G CA 0.066 45.231 45.100 0.110 0.000 0.824 150 G HN 1.041 nan 8.290 nan 0.000 0.518 151 G N 0.455 109.324 108.800 0.115 0.000 2.712 151 G HA2 0.181 4.141 3.960 -0.000 0.000 0.686 151 G HA3 0.181 4.141 3.960 -0.000 0.000 0.686 151 G C 0.020 174.912 174.900 -0.013 0.000 1.181 151 G CA 0.018 45.176 45.100 0.097 0.000 0.762 151 G HN 1.268 nan 8.290 nan 0.000 0.641 152 N N -0.830 117.869 118.700 -0.001 0.000 2.725 152 N HA -0.185 4.555 4.740 -0.000 0.000 0.251 152 N C 1.522 176.990 175.510 -0.071 0.000 1.031 152 N CA 1.710 54.746 53.050 -0.023 0.000 0.720 152 N CB -0.979 37.498 38.487 -0.017 0.000 0.930 152 N HN 1.422 nan 8.380 nan 0.000 0.543 153 V N -0.080 119.729 119.914 -0.176 0.000 2.392 153 V HA -0.262 3.858 4.120 -0.000 0.000 0.249 153 V C 2.355 178.384 176.094 -0.108 0.000 1.059 153 V CA 1.943 64.096 62.300 -0.246 0.000 1.051 153 V CB -0.489 31.045 31.823 -0.483 0.000 0.658 153 V HN 0.572 nan 8.190 nan 0.000 0.455 154 L N 0.645 121.835 121.223 -0.055 0.000 1.989 154 L HA -0.216 4.124 4.340 -0.000 0.000 0.211 154 L C 2.091 178.970 176.870 0.014 0.000 1.071 154 L CA 2.319 57.151 54.840 -0.014 0.000 0.749 154 L CB -1.013 41.047 42.059 0.001 0.000 0.890 154 L HN 0.334 nan 8.230 nan 0.000 0.431 155 D N -0.117 120.311 120.400 0.047 0.000 2.149 155 D HA -0.157 4.483 4.640 -0.000 0.000 0.198 155 D C 2.202 178.539 176.300 0.062 0.000 0.990 155 D CA 1.539 55.597 54.000 0.096 0.000 0.839 155 D CB -0.355 40.571 40.800 0.210 0.000 0.948 155 D HN 0.526 nan 8.370 nan 0.000 0.460 156 A N 0.193 123.032 122.820 0.032 0.000 1.898 156 A HA -0.172 4.148 4.320 -0.000 0.000 0.216 156 A C 2.473 180.051 177.584 -0.010 0.000 1.181 156 A CA 1.191 53.228 52.037 0.000 0.000 0.620 156 A CB -0.932 18.050 19.000 -0.031 0.000 0.819 156 A HN 0.353 nan 8.150 nan 0.000 0.442 157 C N -1.023 118.269 119.300 -0.013 0.000 2.429 157 C HA -0.087 4.373 4.460 -0.000 0.000 0.277 157 C C 3.052 178.053 174.990 0.018 0.000 1.262 157 C CA 1.603 60.620 59.018 -0.002 0.000 1.733 157 C CB -1.476 26.259 27.740 -0.008 0.000 2.010 157 C HN 0.650 nan 8.230 nan 0.000 0.483 158 T N 1.483 116.051 114.554 0.024 0.000 2.746 158 T HA -0.106 4.244 4.350 -0.000 0.000 0.267 158 T C 1.713 176.434 174.700 0.035 0.000 1.039 158 T CA 1.221 63.343 62.100 0.037 0.000 1.142 158 T CB -0.297 68.598 68.868 0.045 0.000 0.866 158 T HN 0.458 nan 8.240 nan 0.000 0.444 159 L N 0.768 122.002 121.223 0.017 0.000 2.017 159 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 159 L C 3.075 179.946 176.870 0.002 0.000 1.073 159 L CA 1.362 56.201 54.840 -0.002 0.000 0.745 159 L CB -0.716 41.322 42.059 -0.035 0.000 0.894 159 L HN 0.241 nan 8.230 nan 0.000 0.432 160 A N -0.644 122.177 122.820 0.000 0.000 1.883 160 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 160 A C 2.507 180.114 177.584 0.039 0.000 1.186 160 A CA 2.179 54.221 52.037 0.009 0.000 0.624 160 A CB -0.725 18.279 19.000 0.006 0.000 0.822 160 A HN 0.382 nan 8.150 nan 0.000 0.444 161 S N -0.452 115.277 115.700 0.047 0.000 2.351 161 S HA -0.165 4.305 4.470 -0.000 0.000 0.220 161 S C 1.933 176.580 174.600 0.079 0.000 1.035 161 S CA 1.604 59.841 58.200 0.061 0.000 1.031 161 S CB -0.638 62.596 63.200 0.057 0.000 0.928 161 S HN 0.345 nan 8.310 nan 0.000 0.433 162 V N 2.013 121.983 119.914 0.094 0.000 2.332 162 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 162 V C 2.627 178.848 176.094 0.211 0.000 1.055 162 V CA 1.773 64.170 62.300 0.161 0.000 1.038 162 V CB -1.249 30.669 31.823 0.157 0.000 0.651 162 V HN 0.551 nan 8.190 nan 0.000 0.450 163 A N -0.066 122.828 122.820 0.122 0.000 1.902 163 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 163 A C 2.435 180.091 177.584 0.121 0.000 1.181 163 A CA 2.119 54.221 52.037 0.108 0.000 0.623 163 A CB -0.827 18.194 19.000 0.035 0.000 0.818 163 A HN 0.581 nan 8.150 nan 0.000 0.443 164 A N -0.333 122.540 122.820 0.088 0.000 1.902 164 A HA -0.051 4.269 4.320 -0.000 0.000 0.217 164 A C 2.183 179.801 177.584 0.057 0.000 1.181 164 A CA 1.529 53.608 52.037 0.071 0.000 0.623 164 A CB -0.593 18.445 19.000 0.064 0.000 0.818 164 A HN 0.478 nan 8.150 nan 0.000 0.443 165 L N -2.444 118.811 121.223 0.054 0.000 2.017 165 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 165 L C 2.541 179.367 176.870 -0.073 0.000 1.073 165 L CA 1.479 56.304 54.840 -0.026 0.000 0.745 165 L CB -0.621 41.406 42.059 -0.053 0.000 0.894 165 L HN 0.457 nan 8.230 nan 0.000 0.432 166 Y N -0.396 119.893 120.300 -0.018 0.000 2.333 166 Y HA -0.222 4.328 4.550 -0.000 0.000 0.290 166 Y C 2.502 178.384 175.900 -0.030 0.000 1.144 166 Y CA 1.495 59.581 58.100 -0.023 0.000 1.228 166 Y CB -0.273 38.184 38.460 -0.005 0.000 0.985 166 Y HN 0.282 nan 8.280 nan 0.000 0.542 167 N N -0.269 118.498 118.700 0.112 0.000 2.467 167 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 167 N C -0.266 175.240 175.510 -0.007 0.000 1.106 167 N CA 0.279 53.363 53.050 0.057 0.000 0.892 167 N CB 0.131 38.655 38.487 0.061 0.000 0.969 167 N HN 0.112 nan 8.380 nan 0.000 0.454 168 T N 1.737 116.264 114.554 -0.046 0.000 2.834 168 T HA 0.106 4.456 4.350 -0.000 0.000 0.298 168 T C -0.046 174.548 174.700 -0.177 0.000 0.966 168 T CA 0.233 62.271 62.100 -0.104 0.000 1.141 168 T CB 1.042 69.835 68.868 -0.125 0.000 0.905 168 T HN 0.017 nan 8.240 nan 0.000 0.535 169 K N 2.484 122.742 120.400 -0.236 0.000 2.183 169 K HA 0.502 4.822 4.320 -0.000 0.000 0.274 169 K C -0.590 175.641 176.600 -0.616 0.000 1.009 169 K CA -0.449 55.598 56.287 -0.400 0.000 0.888 169 K CB 1.183 33.412 32.500 -0.452 0.000 1.078 169 K HN 0.317 nan 8.250 nan 0.000 0.459 170 V N 4.398 123.970 119.914 -0.569 0.000 2.472 170 V HA 0.342 4.462 4.120 -0.000 0.000 0.290 170 V C -0.524 175.246 176.094 -0.540 0.000 1.037 170 V CA -0.790 61.153 62.300 -0.595 0.000 0.908 170 V CB 0.517 32.054 31.823 -0.476 0.000 0.985 170 V HN 0.574 nan 8.190 nan 0.000 0.454 171 Y N 1.455 121.693 120.300 -0.103 0.000 2.519 171 Y HA 0.609 5.159 4.550 -0.000 0.000 0.324 171 Y C 0.846 176.833 175.900 0.145 0.000 1.214 171 Y CA -0.675 57.450 58.100 0.042 0.000 1.260 171 Y CB 0.729 39.233 38.460 0.074 0.000 1.311 171 Y HN 0.619 nan 8.280 nan 0.000 0.505 172 K N 0.419 121.001 120.400 0.303 0.000 2.382 172 K HA 0.493 4.813 4.320 -0.000 0.000 0.275 172 K C -0.883 175.850 176.600 0.222 0.000 1.009 172 K CA -0.402 56.011 56.287 0.210 0.000 0.970 172 K CB -0.189 32.396 32.500 0.142 0.000 0.934 172 K HN 0.506 nan 8.250 nan 0.000 0.479 173 V N 1.866 121.881 119.914 0.169 0.000 2.328 173 V HA 0.546 4.666 4.120 -0.000 0.000 0.278 173 V C 0.537 176.660 176.094 0.049 0.000 1.021 173 V CA -0.634 61.728 62.300 0.103 0.000 0.838 173 V CB 0.700 32.559 31.823 0.059 0.000 0.999 173 V HN 0.988 nan 8.190 nan 0.000 0.447 174 E N 3.080 123.300 120.200 0.033 0.000 2.130 174 E HA 0.647 4.997 4.350 -0.000 0.000 0.284 174 E C 0.059 176.656 176.600 -0.005 0.000 1.018 174 E CA 0.201 56.611 56.400 0.017 0.000 0.817 174 E CB 1.165 30.876 29.700 0.018 0.000 1.078 174 E HN 1.018 nan 8.360 nan 0.000 0.396 181 S N 0.280 115.960 115.700 -0.033 0.000 2.536 181 S HA 0.824 5.294 4.470 -0.000 0.000 0.287 181 S C -0.677 173.929 174.600 0.011 0.000 1.101 181 S CA -0.296 57.897 58.200 -0.012 0.000 0.950 181 S CB 1.740 64.938 63.200 -0.004 0.000 1.056 181 S HN 1.527 nan 8.310 nan 0.000 0.481 182 V N 3.376 123.311 119.914 0.036 0.000 2.370 182 V HA 0.419 4.539 4.120 -0.000 0.000 0.279 182 V C 0.311 176.439 176.094 0.056 0.000 1.029 182 V CA -0.985 61.375 62.300 0.100 0.000 0.870 182 V CB 1.207 33.130 31.823 0.166 0.000 0.984 182 V HN 0.918 nan 8.190 nan 0.000 0.451 183 N N 4.237 122.985 118.700 0.080 0.000 2.558 183 N HA 0.211 4.951 4.740 -0.000 0.000 0.233 183 N C 0.659 176.165 175.510 -0.006 0.000 1.038 183 N CA -0.467 52.604 53.050 0.035 0.000 0.934 183 N CB 0.584 39.106 38.487 0.057 0.000 1.175 183 N HN 0.597 nan 8.380 nan 0.000 0.512 184 K N 1.632 121.928 120.400 -0.175 0.000 2.551 184 K HA -0.020 4.300 4.320 -0.000 0.000 0.192 184 K C 0.159 176.564 176.600 -0.325 0.000 1.027 184 K CA 0.392 56.344 56.287 -0.558 0.000 1.059 184 K CB 0.058 32.200 32.500 -0.597 0.000 0.831 184 K HN 0.604 nan 8.250 nan 0.000 0.508 185 N N -0.597 118.074 118.700 -0.048 0.000 2.200 185 N HA 0.006 4.746 4.740 -0.000 0.000 0.224 185 N C -0.466 175.112 175.510 0.114 0.000 1.179 185 N CA -0.033 53.045 53.050 0.048 0.000 0.877 185 N CB 0.350 38.843 38.487 0.011 0.000 1.072 185 N HN 0.029 nan 8.380 nan 0.000 0.519 186 E N 0.489 120.793 120.200 0.173 0.000 2.207 186 E HA 0.497 4.847 4.350 -0.000 0.000 0.250 186 E C -0.916 175.820 176.600 0.227 0.000 0.890 186 E CA -0.862 55.634 56.400 0.161 0.000 0.749 186 E CB 0.821 30.587 29.700 0.110 0.000 1.193 186 E HN 0.164 nan 8.360 nan 0.000 0.423 187 V N 3.407 123.404 119.914 0.137 0.000 2.470 187 V HA 0.055 4.175 4.120 -0.000 0.000 0.276 187 V C 1.315 177.386 176.094 -0.038 0.000 1.040 187 V CA 0.083 62.361 62.300 -0.036 0.000 1.008 187 V CB 1.138 32.900 31.823 -0.101 0.000 0.990 187 V HN 0.750 nan 8.190 nan 0.000 0.477 188 V N 4.266 124.140 119.914 -0.068 0.000 2.949 188 V HA 0.455 4.575 4.120 -0.000 0.000 0.245 188 V C 1.109 177.167 176.094 -0.061 0.000 1.086 188 V CA 1.632 63.915 62.300 -0.029 0.000 1.097 188 V CB 0.481 32.318 31.823 0.024 0.000 0.762 188 V HN 1.029 nan 8.190 nan 0.000 0.470 189 G N -0.904 107.823 108.800 -0.122 0.000 2.435 189 G HA2 0.364 4.324 3.960 -0.000 0.000 0.296 189 G HA3 0.364 4.324 3.960 -0.000 0.000 0.296 189 G C -1.531 173.265 174.900 -0.172 0.000 1.240 189 G CA -0.616 44.413 45.100 -0.118 0.000 0.872 189 G HN 0.018 nan 8.290 nan 0.000 0.480 190 K N -0.752 119.556 120.400 -0.153 0.000 2.346 190 K HA 0.635 4.955 4.320 -0.000 0.000 0.238 190 K C -1.045 175.432 176.600 -0.206 0.000 1.039 190 K CA -0.948 55.233 56.287 -0.177 0.000 0.861 190 K CB 2.124 34.549 32.500 -0.125 0.000 1.278 190 K HN 0.193 nan 8.250 nan 0.000 0.460 191 L N 2.925 124.005 121.223 -0.237 0.000 2.461 191 L HA 0.123 4.463 4.340 -0.000 0.000 0.272 191 L C -1.940 174.794 176.870 -0.227 0.000 1.197 191 L CA -1.581 53.110 54.840 -0.249 0.000 0.836 191 L CB -0.261 41.638 42.059 -0.266 0.000 1.105 191 L HN 0.406 nan 8.230 nan 0.000 0.477 192 P HA 0.130 nan 4.420 nan 0.000 0.256 192 P C -0.891 176.284 177.300 -0.208 0.000 1.688 192 P CA 0.039 63.042 63.100 -0.161 0.000 1.162 192 P CB -0.159 31.475 31.700 -0.111 0.000 1.870 193 L N 3.222 124.283 121.223 -0.270 0.000 2.282 193 L HA 0.334 4.674 4.340 -0.000 0.000 0.288 193 L C 1.561 178.275 176.870 -0.259 0.000 1.033 193 L CA -0.582 54.054 54.840 -0.341 0.000 0.807 193 L CB 1.105 42.758 42.059 -0.678 0.000 1.209 193 L HN 0.052 nan 8.230 nan 0.000 0.423 194 N N 1.859 120.339 118.700 -0.367 0.000 2.251 194 N HA 0.004 4.744 4.740 -0.000 0.000 0.181 194 N C -0.787 174.499 175.510 -0.373 0.000 1.019 194 N CA 0.970 53.715 53.050 -0.509 0.000 0.862 194 N CB 0.316 38.232 38.487 -0.952 0.000 0.992 194 N HN 0.540 nan 8.380 nan 0.000 0.429 195 Y N -2.673 117.709 120.300 0.136 0.000 2.702 195 Y HA 0.500 5.050 4.550 -0.000 0.000 0.336 195 Y C -2.943 173.114 175.900 0.262 0.000 1.203 195 Y CA -2.614 55.600 58.100 0.191 0.000 1.072 195 Y CB -0.033 38.487 38.460 0.101 0.000 1.327 195 Y HN -0.207 nan 8.280 nan 0.000 0.456 196 P HA 0.424 nan 4.420 nan 0.000 0.275 196 P C -0.936 176.522 177.300 0.263 0.000 1.266 196 P CA -0.252 63.038 63.100 0.317 0.000 0.793 196 P CB 2.055 33.790 31.700 0.059 0.000 1.074 197 V N -0.064 119.962 119.914 0.186 0.000 2.925 197 V HA 0.405 4.525 4.120 -0.000 0.000 0.311 197 V C -0.135 176.018 176.094 0.098 0.000 1.104 197 V CA -0.730 61.652 62.300 0.137 0.000 0.954 197 V CB 2.463 34.377 31.823 0.153 0.000 1.022 197 V HN 0.505 nan 8.190 nan 0.000 0.427 198 V N 1.054 121.029 119.914 0.101 0.000 2.823 198 V HA 0.812 4.932 4.120 -0.000 0.000 0.312 198 V C -0.365 175.810 176.094 0.135 0.000 1.072 198 V CA -0.440 61.915 62.300 0.092 0.000 0.937 198 V CB 2.008 33.864 31.823 0.055 0.000 1.013 198 V HN 0.780 nan 8.190 nan 0.000 0.430 199 T N 4.900 119.525 114.554 0.118 0.000 2.779 199 T HA 0.746 5.096 4.350 -0.000 0.000 0.280 199 T C -0.593 174.234 174.700 0.212 0.000 0.987 199 T CA 0.045 62.228 62.100 0.138 0.000 0.966 199 T CB 1.064 69.981 68.868 0.081 0.000 0.933 199 T HN 0.585 nan 8.240 nan 0.000 0.442 200 I N 2.651 123.397 120.570 0.293 0.000 2.389 200 I HA 0.316 4.486 4.170 -0.000 0.000 0.288 200 I C 0.156 176.455 176.117 0.302 0.000 0.999 200 I CA -0.075 61.446 61.300 0.368 0.000 1.129 200 I CB 1.840 40.093 38.000 0.421 0.000 1.288 200 I HN 0.496 nan 8.210 nan 0.000 0.444 201 S N 5.125 120.950 115.700 0.208 0.000 2.442 201 S HA 0.600 5.070 4.470 -0.000 0.000 0.297 201 S C -0.347 174.308 174.600 0.092 0.000 1.131 201 S CA -0.609 57.664 58.200 0.121 0.000 1.092 201 S CB 1.250 64.485 63.200 0.058 0.000 0.998 201 S HN 0.278 nan 8.310 nan 0.000 0.478 202 V N 3.027 123.020 119.914 0.131 0.000 2.384 202 V HA 0.685 4.805 4.120 -0.000 0.000 0.287 202 V C 0.212 176.349 176.094 0.072 0.000 1.020 202 V CA -0.775 61.585 62.300 0.101 0.000 0.850 202 V CB 1.252 33.177 31.823 0.169 0.000 0.987 202 V HN 0.948 nan 8.190 nan 0.000 0.436 203 A N 4.592 127.436 122.820 0.040 0.000 2.301 203 A HA 0.624 4.944 4.320 -0.000 0.000 0.312 203 A C -0.049 177.575 177.584 0.067 0.000 1.182 203 A CA -0.608 51.461 52.037 0.052 0.000 0.826 203 A CB 0.728 19.759 19.000 0.053 0.000 1.134 203 A HN 0.741 nan 8.150 nan 0.000 0.501 204 K N 2.893 123.339 120.400 0.077 0.000 2.264 204 K HA 0.506 4.826 4.320 -0.000 0.000 0.277 204 K C -1.533 175.140 176.600 0.122 0.000 1.067 204 K CA -0.166 56.174 56.287 0.089 0.000 0.900 204 K CB 0.659 33.198 32.500 0.065 0.000 1.124 204 K HN 0.424 nan 8.250 nan 0.000 0.469 205 V N 4.762 124.793 119.914 0.194 0.000 2.444 205 V HA 0.095 4.215 4.120 -0.000 0.000 0.294 205 V C 0.340 176.608 176.094 0.290 0.000 1.022 205 V CA -0.520 61.933 62.300 0.256 0.000 0.850 205 V CB 1.043 33.118 31.823 0.419 0.000 0.992 205 V HN 1.122 nan 8.190 nan 0.000 0.426 206 D N 3.494 124.002 120.400 0.179 0.000 3.771 206 D HA -0.296 4.344 4.640 -0.000 0.000 0.145 206 D C 1.322 177.641 176.300 0.032 0.000 0.892 206 D CA 2.332 56.409 54.000 0.129 0.000 1.080 206 D CB -0.173 40.767 40.800 0.232 0.000 0.498 206 D HN 0.808 nan 8.370 nan 0.000 0.499 207 K N -0.077 120.241 120.400 -0.138 0.000 2.437 207 K HA 0.215 4.535 4.320 -0.000 0.000 0.205 207 K C -0.410 175.904 176.600 -0.477 0.000 1.026 207 K CA -0.169 55.922 56.287 -0.328 0.000 1.153 207 K CB 0.133 32.389 32.500 -0.408 0.000 0.863 207 K HN 0.366 nan 8.250 nan 0.000 0.502 208 Y N 0.825 121.172 120.300 0.079 0.000 2.487 208 Y HA 0.458 5.008 4.550 0.000 0.000 0.337 208 Y C -0.198 175.698 175.900 -0.007 0.000 1.076 208 Y CA -1.312 56.808 58.100 0.033 0.000 1.115 208 Y CB 1.606 40.099 38.460 0.055 0.000 1.235 208 Y HN -0.147 nan 8.280 nan 0.000 0.468 209 L N 2.852 124.133 121.223 0.097 0.000 2.322 209 L HA 0.739 5.079 4.340 -0.000 0.000 0.281 209 L C -1.019 175.813 176.870 -0.063 0.000 1.014 209 L CA -0.952 53.904 54.840 0.027 0.000 0.815 209 L CB 1.637 43.712 42.059 0.027 0.000 1.247 209 L HN 0.349 nan 8.230 nan 0.000 0.421 210 V N 3.639 123.502 119.914 -0.085 0.000 2.577 210 V HA 0.371 4.491 4.120 -0.000 0.000 0.303 210 V C -0.211 175.816 176.094 -0.112 0.000 1.042 210 V CA -0.618 61.578 62.300 -0.174 0.000 0.872 210 V CB 2.765 34.422 31.823 -0.276 0.000 0.998 210 V HN 0.400 nan 8.190 nan 0.000 0.423 211 V N 4.122 123.950 119.914 -0.142 0.000 2.546 211 V HA 0.332 4.452 4.120 -0.000 0.000 0.284 211 V C 0.357 176.263 176.094 -0.313 0.000 1.050 211 V CA 0.025 62.218 62.300 -0.178 0.000 0.981 211 V CB 1.232 32.963 31.823 -0.153 0.000 0.990 211 V HN 1.139 nan 8.190 nan 0.000 0.474 212 D N 3.993 124.156 120.400 -0.395 0.000 3.082 212 D HA -0.119 4.521 4.640 -0.000 0.000 0.234 212 D C -2.330 173.844 176.300 -0.209 0.000 1.159 212 D CA -0.066 53.661 54.000 -0.455 0.000 0.875 212 D CB -0.050 40.164 40.800 -0.977 0.000 0.946 212 D HN 0.391 nan 8.370 nan 0.000 0.411 213 P HA 0.137 nan 4.420 nan 0.000 0.271 213 P C 0.059 177.360 177.300 0.002 0.000 1.220 213 P CA -0.150 62.938 63.100 -0.021 0.000 0.768 213 P CB 0.763 32.476 31.700 0.020 0.000 0.848 214 D N 2.864 123.279 120.400 0.025 0.000 2.440 214 D HA -0.010 4.630 4.640 -0.000 0.000 0.269 214 D C 1.327 177.666 176.300 0.066 0.000 1.249 214 D CA -0.506 53.518 54.000 0.040 0.000 1.055 214 D CB -0.140 40.683 40.800 0.038 0.000 1.104 214 D HN 0.054 nan 8.370 nan 0.000 0.561 215 L N -0.017 121.251 121.223 0.074 0.000 1.989 215 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 215 L C 1.631 178.536 176.870 0.059 0.000 1.071 215 L CA 2.015 56.907 54.840 0.087 0.000 0.749 215 L CB -0.983 41.127 42.059 0.085 0.000 0.890 215 L HN 0.383 nan 8.230 nan 0.000 0.431 216 D N -0.603 119.822 120.400 0.043 0.000 2.117 216 D HA -0.190 4.450 4.640 -0.000 0.000 0.197 216 D C 2.145 178.467 176.300 0.037 0.000 0.987 216 D CA 1.339 55.355 54.000 0.026 0.000 0.829 216 D CB 0.024 40.831 40.800 0.011 0.000 0.961 216 D HN 0.483 nan 8.370 nan 0.000 0.460 217 E N 0.505 120.746 120.200 0.067 0.000 2.077 217 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 217 E C 1.990 178.644 176.600 0.090 0.000 0.989 217 E CA 0.701 57.165 56.400 0.106 0.000 0.800 217 E CB 0.011 29.805 29.700 0.157 0.000 0.746 217 E HN 0.371 nan 8.360 nan 0.000 0.452 218 E N 0.192 120.437 120.200 0.076 0.000 2.150 218 E HA -0.134 4.216 4.350 -0.000 0.000 0.193 218 E C 2.113 178.745 176.600 0.053 0.000 0.985 218 E CA 1.185 57.628 56.400 0.071 0.000 0.814 218 E CB 0.052 29.805 29.700 0.090 0.000 0.752 218 E HN 0.198 nan 8.360 nan 0.000 0.466 219 S N 0.637 116.360 115.700 0.039 0.000 2.489 219 S HA -0.069 4.401 4.470 -0.000 0.000 0.228 219 S C 1.931 176.541 174.600 0.017 0.000 0.995 219 S CA 0.578 58.789 58.200 0.019 0.000 0.934 219 S CB -0.428 62.775 63.200 0.004 0.000 0.771 219 S HN 0.418 nan 8.310 nan 0.000 0.522 220 I N -0.919 119.667 120.570 0.027 0.000 4.057 220 I HA 0.387 4.557 4.170 -0.000 0.000 0.334 220 I C 0.800 176.945 176.117 0.047 0.000 1.308 220 I CA -0.768 60.546 61.300 0.023 0.000 1.125 220 I CB -0.133 37.866 38.000 -0.001 0.000 1.034 220 I HN 0.230 nan 8.210 nan 0.000 0.401 221 M N 0.697 120.335 119.600 0.064 0.000 2.243 221 M HA 0.258 4.738 4.480 -0.000 0.000 0.341 221 M C 0.035 176.369 176.300 0.057 0.000 1.130 221 M CA 0.311 55.658 55.300 0.079 0.000 1.162 221 M CB 0.753 33.403 32.600 0.082 0.000 1.497 221 M HN -0.102 nan 8.290 nan 0.000 0.456 222 D N 2.156 122.591 120.400 0.059 0.000 2.097 222 D HA 0.200 4.840 4.640 -0.000 0.000 0.197 222 D C 0.448 176.769 176.300 0.034 0.000 0.984 222 D CA 1.729 55.754 54.000 0.041 0.000 0.826 222 D CB 0.091 40.915 40.800 0.040 0.000 0.973 222 D HN 0.763 nan 8.370 nan 0.000 0.460 223 A N -0.782 122.061 122.820 0.039 0.000 2.586 223 A HA 0.547 4.867 4.320 -0.000 0.000 0.291 223 A C -1.409 176.195 177.584 0.033 0.000 1.062 223 A CA -0.862 51.192 52.037 0.028 0.000 0.666 223 A CB 1.325 20.336 19.000 0.018 0.000 1.281 223 A HN 0.055 nan 8.150 nan 0.000 0.421 224 K N 0.101 120.513 120.400 0.021 0.000 2.443 224 K HA 0.890 5.210 4.320 -0.000 0.000 0.251 224 K C -1.404 175.187 176.600 -0.015 0.000 0.972 224 K CA -0.665 55.634 56.287 0.020 0.000 0.833 224 K CB 2.327 34.842 32.500 0.025 0.000 1.317 224 K HN 0.950 nan 8.250 nan 0.000 0.441 225 I N 0.967 121.524 120.570 -0.021 0.000 2.569 225 I HA 0.312 4.482 4.170 -0.000 0.000 0.290 225 I C -1.591 174.404 176.117 -0.202 0.000 1.088 225 I CA -0.412 60.799 61.300 -0.149 0.000 1.047 225 I CB 2.379 40.285 38.000 -0.157 0.000 1.237 225 I HN 0.781 nan 8.210 nan 0.000 0.421 226 S N 6.959 122.461 115.700 -0.329 0.000 2.498 226 S HA 0.610 5.080 4.470 -0.000 0.000 0.317 226 S C -0.942 173.419 174.600 -0.399 0.000 1.090 226 S CA -0.333 57.748 58.200 -0.198 0.000 1.089 226 S CB 0.826 63.972 63.200 -0.089 0.000 0.997 226 S HN 0.380 nan 8.310 nan 0.000 0.470 227 F N 1.387 121.323 119.950 -0.023 0.000 2.458 227 F HA 0.495 5.022 4.527 -0.000 0.000 0.336 227 F C 0.800 176.443 175.800 -0.262 0.000 1.114 227 F CA -0.560 57.333 58.000 -0.180 0.000 0.987 227 F CB 1.672 40.568 39.000 -0.173 0.000 1.130 227 F HN 0.339 nan 8.300 nan 0.000 0.458 228 S N 2.549 118.114 115.700 -0.226 0.000 2.451 228 S HA 0.626 5.096 4.470 -0.000 0.000 0.301 228 S C -1.365 173.026 174.600 -0.348 0.000 1.116 228 S CA -0.578 57.522 58.200 -0.166 0.000 1.093 228 S CB 0.598 63.756 63.200 -0.070 0.000 1.017 228 S HN 0.421 nan 8.310 nan 0.000 0.482 229 Y N 0.801 121.133 120.300 0.053 0.000 2.462 229 Y HA 0.448 4.998 4.550 -0.000 0.000 0.346 229 Y C 0.999 176.874 175.900 -0.042 0.000 0.976 229 Y CA -0.986 57.117 58.100 0.006 0.000 1.044 229 Y CB 1.587 40.046 38.460 -0.002 0.000 1.230 229 Y HN 0.630 nan 8.280 nan 0.000 0.455 230 T N -1.383 113.200 114.554 0.049 0.000 2.881 230 T HA 0.267 4.617 4.350 -0.000 0.000 0.278 230 T C -2.179 172.444 174.700 -0.129 0.000 0.982 230 T CA -2.154 59.846 62.100 -0.167 0.000 0.989 230 T CB 1.472 70.060 68.868 -0.465 0.000 1.058 230 T HN 0.303 nan 8.240 nan 0.000 0.529 231 P HA -0.069 nan 4.420 nan 0.000 0.219 231 P C 1.065 178.305 177.300 -0.100 0.000 1.146 231 P CA 0.912 63.946 63.100 -0.110 0.000 0.808 231 P CB -0.092 31.561 31.700 -0.078 0.000 0.779 232 D N -0.775 119.547 120.400 -0.130 0.000 2.363 232 D HA -0.062 4.578 4.640 -0.000 0.000 0.226 232 D C 0.566 176.839 176.300 -0.046 0.000 1.020 232 D CA 0.031 53.984 54.000 -0.078 0.000 0.892 232 D CB -0.535 40.222 40.800 -0.072 0.000 0.900 232 D HN -0.078 nan 8.370 nan 0.000 0.531 233 L N -0.763 120.443 121.223 -0.029 0.000 3.898 233 L HA -0.214 4.126 4.340 -0.000 0.000 0.407 233 L C 0.142 177.101 176.870 0.147 0.000 1.207 233 L CA 0.353 55.212 54.840 0.032 0.000 0.931 233 L CB -2.462 39.548 42.059 -0.081 0.000 2.014 233 L HN 0.237 nan 8.230 nan 0.000 0.858 234 K N 0.200 120.661 120.400 0.102 0.000 2.249 234 K HA 0.499 4.819 4.320 -0.000 0.000 0.280 234 K C 0.483 177.148 176.600 0.110 0.000 1.033 234 K CA -0.612 55.727 56.287 0.087 0.000 0.946 234 K CB 0.587 33.096 32.500 0.015 0.000 1.005 234 K HN 0.233 nan 8.250 nan 0.000 0.469 235 I N 4.183 124.782 120.570 0.049 0.000 2.471 235 I HA -0.026 4.144 4.170 -0.000 0.000 0.286 235 I C 0.636 176.711 176.117 -0.070 0.000 1.079 235 I CA -0.090 61.147 61.300 -0.105 0.000 1.398 235 I CB 1.142 39.111 38.000 -0.051 0.000 1.403 235 I HN 0.438 nan 8.210 nan 0.000 0.530 236 V N 4.903 124.751 119.914 -0.111 0.000 3.382 236 V HA 0.450 4.570 4.120 -0.000 0.000 0.296 236 V C 0.351 176.414 176.094 -0.050 0.000 1.529 236 V CA 0.337 62.607 62.300 -0.049 0.000 1.048 236 V CB 0.884 32.694 31.823 -0.022 0.000 0.878 236 V HN 0.956 nan 8.190 nan 0.000 0.442 237 G N 0.398 109.146 108.800 -0.087 0.000 2.498 237 G HA2 0.548 4.508 3.960 -0.000 0.000 0.301 237 G HA3 0.548 4.508 3.960 -0.000 0.000 0.301 237 G C -1.692 173.128 174.900 -0.133 0.000 1.577 237 G CA -0.435 44.615 45.100 -0.084 0.000 0.868 237 G HN 0.024 nan 8.290 nan 0.000 0.599 238 I N 0.427 120.908 120.570 -0.149 0.000 2.619 238 I HA 0.548 4.718 4.170 -0.000 0.000 0.292 238 I C -0.733 175.250 176.117 -0.223 0.000 1.100 238 I CA -0.826 60.310 61.300 -0.273 0.000 1.043 238 I CB 2.701 40.530 38.000 -0.285 0.000 1.239 238 I HN 0.473 nan 8.210 nan 0.000 0.420 239 Q N 5.756 125.395 119.800 -0.268 0.000 2.295 239 Q HA 0.313 4.653 4.340 -0.000 0.000 0.259 239 Q C -1.146 174.744 176.000 -0.183 0.000 0.966 239 Q CA -0.653 55.046 55.803 -0.174 0.000 0.763 239 Q CB 1.803 30.474 28.738 -0.112 0.000 1.283 239 Q HN 0.511 nan 8.270 nan 0.000 0.445 240 K N 1.885 122.199 120.400 -0.145 0.000 2.237 240 K HA 0.582 4.902 4.320 -0.000 0.000 0.270 240 K C -0.990 175.573 176.600 -0.061 0.000 1.015 240 K CA -0.044 56.182 56.287 -0.102 0.000 0.949 240 K CB 1.023 33.479 32.500 -0.073 0.000 0.976 240 K HN 0.568 nan 8.250 nan 0.000 0.472 241 S N 0.864 116.540 115.700 -0.039 0.000 2.533 241 S HA 0.723 5.193 4.470 -0.000 0.000 0.271 241 S C -1.363 173.235 174.600 -0.002 0.000 1.143 241 S CA 0.280 58.469 58.200 -0.018 0.000 0.891 241 S CB 1.474 64.666 63.200 -0.013 0.000 1.105 241 S HN 1.108 nan 8.310 nan 0.000 0.468 242 G N 2.776 111.578 108.800 0.004 0.000 2.515 242 G HA2 -0.036 3.923 3.960 -0.000 0.000 0.686 242 G HA3 -0.036 3.923 3.960 -0.000 0.000 0.686 242 G C -0.275 174.629 174.900 0.007 0.000 1.274 242 G CA -0.394 44.712 45.100 0.010 0.000 0.874 242 G HN 0.691 nan 8.290 nan 0.000 0.631 243 K N -0.094 120.311 120.400 0.008 0.000 2.439 243 K HA 0.178 4.498 4.320 -0.000 0.000 0.197 243 K C 1.657 178.261 176.600 0.006 0.000 1.041 243 K CA 0.904 57.194 56.287 0.005 0.000 0.970 243 K CB 0.187 32.690 32.500 0.004 0.000 0.773 243 K HN 0.763 nan 8.250 nan 0.000 0.479 244 G N 0.384 109.190 108.800 0.010 0.000 2.613 244 G HA2 0.336 4.296 3.960 -0.000 0.000 0.303 244 G HA3 0.336 4.296 3.960 -0.000 0.000 0.303 244 G C -0.466 174.440 174.900 0.010 0.000 1.312 244 G CA -0.577 44.530 45.100 0.011 0.000 1.036 244 G HN 0.167 nan 8.290 nan 0.000 0.513 245 S N -1.686 114.021 115.700 0.011 0.000 2.766 245 S HA 0.836 5.306 4.470 -0.000 0.000 0.307 245 S C -0.407 174.202 174.600 0.015 0.000 1.121 245 S CA -0.730 57.476 58.200 0.010 0.000 0.980 245 S CB 1.885 65.089 63.200 0.007 0.000 1.159 245 S HN 0.623 nan 8.310 nan 0.000 0.546 246 M N 1.921 121.530 119.600 0.015 0.000 2.365 246 M HA 0.367 4.847 4.480 -0.000 0.000 0.287 246 M C -0.618 175.694 176.300 0.020 0.000 1.154 246 M CA -0.381 54.932 55.300 0.021 0.000 0.941 246 M CB 2.427 35.045 32.600 0.029 0.000 1.704 246 M HN 1.078 nan 8.290 nan 0.000 0.479 247 S N 2.795 118.506 115.700 0.019 0.000 2.645 247 S HA 0.410 4.880 4.470 -0.000 0.000 0.266 247 S C 1.027 175.641 174.600 0.024 0.000 1.258 247 S CA -0.724 57.486 58.200 0.016 0.000 0.990 247 S CB 0.722 63.927 63.200 0.008 0.000 0.967 247 S HN 0.790 nan 8.310 nan 0.000 0.556 248 L N 0.834 122.069 121.223 0.020 0.000 1.990 248 L HA -0.227 4.113 4.340 -0.000 0.000 0.213 248 L C 3.054 179.941 176.870 0.029 0.000 1.072 248 L CA 1.866 56.722 54.840 0.026 0.000 0.755 248 L CB -0.854 41.216 42.059 0.018 0.000 0.889 248 L HN 0.767 nan 8.230 nan 0.000 0.432 249 Q N -0.408 119.404 119.800 0.019 0.000 2.124 249 Q HA -0.206 4.134 4.340 -0.000 0.000 0.202 249 Q C 1.879 177.892 176.000 0.022 0.000 0.977 249 Q CA 1.400 57.212 55.803 0.015 0.000 0.850 249 Q CB -0.182 28.559 28.738 0.004 0.000 0.901 249 Q HN 0.490 nan 8.270 nan 0.000 0.429 250 D N 0.792 121.207 120.400 0.026 0.000 2.104 250 D HA -0.153 4.487 4.640 -0.000 0.000 0.194 250 D C 1.841 178.182 176.300 0.069 0.000 0.994 250 D CA 1.094 55.116 54.000 0.037 0.000 0.830 250 D CB -0.127 40.695 40.800 0.036 0.000 0.959 250 D HN 0.263 nan 8.370 nan 0.000 0.452 251 I N 0.772 121.394 120.570 0.087 0.000 2.252 251 I HA -0.209 3.961 4.170 -0.000 0.000 0.245 251 I C 2.223 178.420 176.117 0.134 0.000 1.102 251 I CA 0.824 62.216 61.300 0.155 0.000 1.385 251 I CB -0.147 37.938 38.000 0.142 0.000 1.064 251 I HN -0.079 nan 8.210 nan 0.000 0.414 252 D N 0.992 121.434 120.400 0.070 0.000 2.106 252 D HA -0.252 4.388 4.640 -0.000 0.000 0.191 252 D C 2.159 178.455 176.300 -0.006 0.000 0.997 252 D CA 1.801 55.818 54.000 0.028 0.000 0.834 252 D CB -0.074 40.737 40.800 0.018 0.000 0.956 252 D HN 0.341 nan 8.370 nan 0.000 0.448 253 Q N -0.289 119.512 119.800 0.003 0.000 2.084 253 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 253 Q C 2.249 178.234 176.000 -0.025 0.000 0.978 253 Q CA 1.468 57.263 55.803 -0.013 0.000 0.844 253 Q CB -0.167 28.570 28.738 -0.001 0.000 0.898 253 Q HN 0.338 nan 8.270 nan 0.000 0.426 254 A N 1.355 124.188 122.820 0.021 0.000 1.908 254 A HA -0.283 4.037 4.320 -0.000 0.000 0.218 254 A C 1.933 179.420 177.584 -0.161 0.000 1.181 254 A CA 1.975 54.046 52.037 0.057 0.000 0.627 254 A CB -0.590 18.561 19.000 0.251 0.000 0.818 254 A HN 0.472 nan 8.150 nan 0.000 0.445 255 E N 0.509 120.459 120.200 -0.416 0.000 2.107 255 E HA -0.166 4.184 4.350 -0.000 0.000 0.191 255 E C 1.602 177.975 176.600 -0.378 0.000 0.982 255 E CA 1.624 57.480 56.400 -0.907 0.000 0.809 255 E CB -0.499 28.602 29.700 -0.998 0.000 0.756 255 E HN 0.501 nan 8.360 nan 0.000 0.459 256 N N 0.184 118.760 118.700 -0.207 0.000 2.036 256 N HA -0.136 4.604 4.740 -0.000 0.000 0.195 256 N C 1.734 177.168 175.510 -0.127 0.000 1.037 256 N CA 2.291 55.261 53.050 -0.134 0.000 0.855 256 N CB -0.859 37.578 38.487 -0.084 0.000 1.033 256 N HN 0.338 nan 8.380 nan 0.000 0.423 257 T N 1.276 115.770 114.554 -0.100 0.000 2.708 257 T HA -0.073 4.277 4.350 -0.000 0.000 0.266 257 T C 2.003 176.668 174.700 -0.058 0.000 1.037 257 T CA 1.508 63.570 62.100 -0.062 0.000 1.146 257 T CB -0.472 68.378 68.868 -0.030 0.000 0.865 257 T HN 0.357 nan 8.240 nan 0.000 0.435 258 A N 1.709 124.490 122.820 -0.064 0.000 1.883 258 A HA -0.180 4.140 4.320 -0.000 0.000 0.217 258 A C 2.306 179.830 177.584 -0.100 0.000 1.186 258 A CA 2.136 54.193 52.037 0.033 0.000 0.624 258 A CB -0.657 18.402 19.000 0.098 0.000 0.822 258 A HN 0.448 nan 8.150 nan 0.000 0.444 259 R N 0.105 120.431 120.500 -0.289 0.000 2.075 259 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 259 R C 2.455 178.518 176.300 -0.395 0.000 1.126 259 R CA 1.996 57.706 56.100 -0.650 0.000 0.963 259 R CB -0.306 29.705 30.300 -0.481 0.000 0.858 259 R HN 0.646 nan 8.270 nan 0.000 0.435 260 S N -1.191 114.379 115.700 -0.218 0.000 2.428 260 S HA -0.062 4.408 4.470 -0.000 0.000 0.230 260 S C 1.724 176.261 174.600 -0.106 0.000 1.014 260 S CA 1.359 59.472 58.200 -0.146 0.000 0.957 260 S CB -0.119 63.022 63.200 -0.097 0.000 0.784 260 S HN 0.330 nan 8.310 nan 0.000 0.499 261 T N 2.515 117.026 114.554 -0.072 0.000 2.857 261 T HA 0.163 4.513 4.350 -0.000 0.000 0.266 261 T C 2.231 176.901 174.700 -0.050 0.000 1.048 261 T CA 1.173 63.275 62.100 0.003 0.000 1.139 261 T CB -0.802 68.144 68.868 0.131 0.000 0.874 261 T HN 0.625 nan 8.240 nan 0.000 0.455 262 A N 1.333 124.075 122.820 -0.129 0.000 1.917 262 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 262 A C 2.551 180.048 177.584 -0.145 0.000 1.182 262 A CA 1.762 53.704 52.037 -0.159 0.000 0.633 262 A CB -1.150 17.617 19.000 -0.389 0.000 0.819 262 A HN 0.385 nan 8.150 nan 0.000 0.448 263 V N -0.066 119.754 119.914 -0.157 0.000 2.295 263 V HA -0.312 3.808 4.120 -0.000 0.000 0.246 263 V C 2.408 178.448 176.094 -0.090 0.000 1.049 263 V CA 2.469 64.699 62.300 -0.118 0.000 1.024 263 V CB -0.846 30.911 31.823 -0.110 0.000 0.648 263 V HN 0.570 nan 8.190 nan 0.000 0.447 264 K N -0.122 120.229 120.400 -0.081 0.000 2.026 264 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 264 K C 2.117 178.661 176.600 -0.093 0.000 1.048 264 K CA 1.464 57.710 56.287 -0.068 0.000 0.929 264 K CB -0.454 32.021 32.500 -0.042 0.000 0.713 264 K HN 0.249 nan 8.250 nan 0.000 0.439 265 L N 1.344 122.484 121.223 -0.138 0.000 2.056 265 L HA -0.109 4.231 4.340 -0.000 0.000 0.207 265 L C 1.873 178.666 176.870 -0.129 0.000 1.078 265 L CA 1.427 56.144 54.840 -0.206 0.000 0.749 265 L CB -0.300 41.544 42.059 -0.360 0.000 0.901 265 L HN 0.145 nan 8.230 nan 0.000 0.433 266 L N -0.801 120.363 121.223 -0.097 0.000 2.042 266 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 266 L C 2.526 179.357 176.870 -0.065 0.000 1.076 266 L CA 1.604 56.402 54.840 -0.069 0.000 0.749 266 L CB -0.484 41.540 42.059 -0.059 0.000 0.893 266 L HN 0.345 nan 8.230 nan 0.000 0.432 267 E N -0.483 119.678 120.200 -0.066 0.000 2.110 267 E HA -0.249 4.101 4.350 -0.000 0.000 0.193 267 E C 2.138 178.702 176.600 -0.060 0.000 0.988 267 E CA 1.053 57.417 56.400 -0.061 0.000 0.804 267 E CB 0.074 29.739 29.700 -0.058 0.000 0.745 267 E HN 0.424 nan 8.360 nan 0.000 0.458 268 E N 0.248 120.417 120.200 -0.051 0.000 2.072 268 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 268 E C 2.143 178.776 176.600 0.055 0.000 0.985 268 E CA 0.451 56.838 56.400 -0.022 0.000 0.801 268 E CB 0.038 29.735 29.700 -0.005 0.000 0.750 268 E HN 0.085 nan 8.360 nan 0.000 0.452 269 L N 1.768 123.008 121.223 0.028 0.000 2.012 269 L HA -0.223 4.117 4.340 -0.000 0.000 0.210 269 L C 1.922 178.791 176.870 -0.002 0.000 1.073 269 L CA 1.922 56.784 54.840 0.037 0.000 0.748 269 L CB -0.262 41.775 42.059 -0.036 0.000 0.891 269 L HN -0.057 nan 8.230 nan 0.000 0.431 270 K N -0.592 119.772 120.400 -0.060 0.000 2.057 270 K HA -0.211 4.109 4.320 -0.000 0.000 0.207 270 K C 2.186 178.735 176.600 -0.085 0.000 1.049 270 K CA 1.692 57.920 56.287 -0.099 0.000 0.931 270 K CB -0.186 32.259 32.500 -0.092 0.000 0.714 270 K HN 0.306 nan 8.250 nan 0.000 0.440 271 K N 0.059 120.402 120.400 -0.094 0.000 2.032 271 K HA -0.191 4.129 4.320 -0.000 0.000 0.209 271 K C 1.998 178.501 176.600 -0.161 0.000 1.048 271 K CA 1.745 57.944 56.287 -0.148 0.000 0.927 271 K CB -0.183 32.187 32.500 -0.216 0.000 0.712 271 K HN 0.290 nan 8.250 nan 0.000 0.441 272 H N 0.006 119.041 119.070 -0.058 0.000 2.387 272 H HA -0.045 4.511 4.556 -0.000 0.000 0.299 272 H C 1.637 176.934 175.328 -0.050 0.000 1.090 272 H CA 1.232 57.253 56.048 -0.046 0.000 1.332 272 H CB 0.085 29.821 29.762 -0.044 0.000 1.386 272 H HN 0.067 nan 8.280 nan 0.000 0.516 273 L N -0.743 120.496 121.223 0.027 0.000 2.554 273 L HA 0.143 4.483 4.340 -0.000 0.000 0.226 273 L C 1.132 177.976 176.870 -0.043 0.000 1.137 273 L CA 0.396 55.213 54.840 -0.039 0.000 0.863 273 L CB 0.021 41.969 42.059 -0.185 0.000 0.985 273 L HN 0.491 nan 8.230 nan 0.000 0.451 274 G N 1.340 110.114 108.800 -0.043 0.000 2.256 274 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.272 274 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.272 274 G C 0.402 175.271 174.900 -0.051 0.000 1.076 274 G CA 0.240 45.317 45.100 -0.039 0.000 0.882 274 G HN 0.297 nan 8.290 nan 0.000 0.497 275 I N 0.000 120.522 120.570 -0.081 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.240 61.300 -0.100 0.000 1.566 275 I CB 0.000 37.967 38.000 -0.055 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494