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 1wva_1_A DATA FIRST_RESID 5 DATA SEQUENCE SRTIGIIGAP FSKGQPRGGV EEGPTVLRKA GLLEKLKEQE CDVKDYGDLP DATA SEQUENCE FADIPNDSPF QIVKNPRSVG KASEQLAGKV AEVKKNGRIS LVLGGDHSLA DATA SEQUENCE IGSISGHARV HPDLGVIWVD AHTDINTPLT TTSGNLHGQP VSFLLKELKG DATA SEQUENCE KIPDVPGFSW VTPCISAKDI VYIGLRDVDP GEHYILKTLG IKYFSMTEVD DATA SEQUENCE RLGIGKVMEE TLSYLLGRKK RPIHLSFDVD GLDPSFTPAT GTPVVGGLTY DATA SEQUENCE REGLYITEEI YKTGLLSGLD IMEVNPSLGK TPEEVTRTVN TAVAITLACF DATA SEQUENCE GLAREGNHK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.636 174.600 0.061 0.000 1.055 5 S CA 0.000 58.231 58.200 0.051 0.000 1.107 5 S CB 0.000 63.233 63.200 0.055 0.000 0.593 6 R N 1.794 122.344 120.500 0.083 0.000 2.518 6 R HA 0.566 4.945 4.340 0.065 0.000 0.296 6 R C -1.210 175.134 176.300 0.074 0.000 1.080 6 R CA -0.256 55.901 56.100 0.094 0.000 0.922 6 R CB 1.141 31.526 30.300 0.141 0.000 1.184 6 R HN 0.840 nan 8.270 nan 0.000 0.445 7 T N 3.761 118.342 114.554 0.044 0.000 2.932 7 T HA 0.294 4.684 4.350 0.065 0.000 0.312 7 T C 1.100 175.790 174.700 -0.016 0.000 1.071 7 T CA -0.029 62.076 62.100 0.008 0.000 1.128 7 T CB 0.668 69.551 68.868 0.026 0.000 0.984 7 T HN 0.279 nan 8.240 nan 0.000 0.549 8 I N 1.516 122.027 120.570 -0.098 0.000 2.392 8 I HA 0.498 4.708 4.170 0.065 0.000 0.295 8 I C 0.809 176.905 176.117 -0.033 0.000 0.985 8 I CA -0.632 60.563 61.300 -0.174 0.000 1.221 8 I CB 1.436 39.187 38.000 -0.415 0.000 1.366 8 I HN 0.771 nan 8.210 nan 0.000 0.467 9 G N 6.686 115.488 108.800 0.004 0.000 3.039 9 G HA2 0.575 4.574 3.960 0.065 0.000 0.329 9 G HA3 0.575 4.574 3.960 0.065 0.000 0.329 9 G C -0.556 174.378 174.900 0.057 0.000 1.361 9 G CA -0.258 44.903 45.100 0.102 0.000 1.088 9 G HN 0.357 nan 8.290 nan 0.000 0.501 10 I N 1.773 122.420 120.570 0.127 0.000 2.575 10 I HA 0.354 4.563 4.170 0.065 0.000 0.285 10 I C 0.321 176.508 176.117 0.117 0.000 1.085 10 I CA -0.259 61.089 61.300 0.079 0.000 1.403 10 I CB 1.054 39.079 38.000 0.042 0.000 1.409 10 I HN 0.271 nan 8.210 nan 0.000 0.557 11 I N 4.466 125.071 120.570 0.057 0.000 2.548 11 I HA 0.430 4.639 4.170 0.065 0.000 0.287 11 I C 0.311 176.459 176.117 0.052 0.000 1.103 11 I CA -0.531 60.800 61.300 0.051 0.000 1.049 11 I CB 1.896 39.901 38.000 0.009 0.000 1.232 11 I HN 0.705 nan 8.210 nan 0.000 0.429 12 G N 4.022 112.844 108.800 0.038 0.000 2.444 12 G HA2 0.629 4.629 3.960 0.065 0.000 0.268 12 G HA3 0.629 4.629 3.960 0.065 0.000 0.268 12 G C -0.254 174.676 174.900 0.050 0.000 1.203 12 G CA -0.293 44.829 45.100 0.036 0.000 0.835 12 G HN 0.777 nan 8.290 nan 0.000 0.543 13 A N 3.160 126.063 122.820 0.138 0.000 3.409 13 A HA 0.566 4.925 4.320 0.065 0.000 0.282 13 A C -2.323 175.534 177.584 0.455 0.000 1.064 13 A CA -0.862 51.379 52.037 0.340 0.000 0.889 13 A CB 1.198 20.430 19.000 0.386 0.000 1.251 13 A HN 0.463 nan 8.150 nan 0.000 0.538 14 P HA 0.150 nan 4.420 nan 0.000 0.238 14 P C -0.816 176.772 177.300 0.481 0.000 1.729 14 P CA 0.397 63.678 63.100 0.301 0.000 1.055 14 P CB -0.684 31.109 31.700 0.155 0.000 1.980 15 F N 2.171 122.304 119.950 0.305 0.000 2.495 15 F HA 0.427 4.993 4.527 0.065 0.000 0.327 15 F C 0.882 176.725 175.800 0.072 0.000 1.103 15 F CA -0.592 57.496 58.000 0.146 0.000 0.949 15 F CB 2.161 41.057 39.000 -0.173 0.000 1.142 15 F HN 0.036 nan 8.300 nan 0.000 0.457 16 S N 3.500 118.741 115.700 -0.766 0.000 2.787 16 S HA 0.196 4.705 4.470 0.065 0.000 0.255 16 S C 0.618 174.787 174.600 -0.719 0.000 1.051 16 S CA -0.393 57.482 58.200 -0.542 0.000 1.124 16 S CB -0.195 62.859 63.200 -0.244 0.000 1.104 16 S HN 0.715 nan 8.310 nan 0.000 0.623 17 K N 1.134 120.701 120.400 -1.389 0.000 2.505 17 K HA 0.167 4.526 4.320 0.065 0.000 0.192 17 K C 1.494 177.937 176.600 -0.261 0.000 1.025 17 K CA 0.518 56.404 56.287 -0.668 0.000 1.086 17 K CB -0.106 32.157 32.500 -0.394 0.000 0.840 17 K HN 0.515 nan 8.250 nan 0.000 0.514 18 G N 1.325 110.002 108.800 -0.205 0.000 2.985 18 G HA2 -0.084 3.915 3.960 0.065 0.000 0.209 18 G HA3 -0.084 3.915 3.960 0.065 0.000 0.209 18 G C 0.296 175.115 174.900 -0.134 0.000 1.165 18 G CA 0.188 45.338 45.100 0.082 0.000 0.776 18 G HN 0.328 nan 8.290 nan 0.000 0.541 19 Q N -1.698 117.944 119.800 -0.264 0.000 2.707 19 Q HA 0.461 4.841 4.340 0.065 0.000 0.307 19 Q C -2.503 173.354 176.000 -0.238 0.000 0.934 19 Q CA -1.347 54.200 55.803 -0.428 0.000 0.753 19 Q CB 1.332 29.605 28.738 -0.776 0.000 1.478 19 Q HN -0.092 nan 8.270 nan 0.000 0.458 20 P HA -0.035 nan 4.420 nan 0.000 0.218 20 P C -0.543 176.713 177.300 -0.074 0.000 1.152 20 P CA 0.831 63.870 63.100 -0.103 0.000 0.826 20 P CB 0.367 32.025 31.700 -0.070 0.000 0.790 21 R N 0.454 120.917 120.500 -0.061 0.000 2.196 21 R HA 0.389 4.769 4.340 0.065 0.000 0.340 21 R C 1.638 177.912 176.300 -0.044 0.000 1.043 21 R CA -0.032 56.048 56.100 -0.034 0.000 0.883 21 R CB 0.256 30.554 30.300 -0.004 0.000 1.078 21 R HN 0.026 nan 8.270 nan 0.000 0.462 22 G N 2.270 111.043 108.800 -0.045 0.000 2.535 22 G HA2 -0.209 3.790 3.960 0.065 0.000 0.218 22 G HA3 -0.209 3.790 3.960 0.065 0.000 0.218 22 G C 1.308 176.193 174.900 -0.025 0.000 1.122 22 G CA 0.574 45.644 45.100 -0.050 0.000 0.769 22 G HN 0.749 nan 8.290 nan 0.000 0.549 23 G N 0.908 109.704 108.800 -0.007 0.000 2.448 23 G HA2 -0.145 3.854 3.960 0.065 0.000 0.219 23 G HA3 -0.145 3.854 3.960 0.065 0.000 0.219 23 G C 1.852 176.764 174.900 0.020 0.000 1.127 23 G CA 1.405 46.511 45.100 0.009 0.000 0.766 23 G HN 0.746 nan 8.290 nan 0.000 0.552 24 V N -1.184 118.742 119.914 0.020 0.000 2.982 24 V HA -0.131 4.028 4.120 0.065 0.000 0.265 24 V C 2.062 178.186 176.094 0.051 0.000 1.122 24 V CA 2.117 64.442 62.300 0.041 0.000 1.143 24 V CB -0.623 31.231 31.823 0.051 0.000 0.726 24 V HN 0.509 nan 8.190 nan 0.000 0.507 25 E N 0.897 121.120 120.200 0.038 0.000 2.150 25 E HA -0.206 4.184 4.350 0.065 0.000 0.193 25 E C 2.116 178.754 176.600 0.064 0.000 0.985 25 E CA 1.487 57.926 56.400 0.064 0.000 0.814 25 E CB -0.249 29.480 29.700 0.048 0.000 0.752 25 E HN 0.789 nan 8.360 nan 0.000 0.466 26 E N 0.662 120.889 120.200 0.045 0.000 2.267 26 E HA -0.151 4.238 4.350 0.065 0.000 0.197 26 E C 2.100 178.725 176.600 0.043 0.000 0.998 26 E CA 0.614 57.038 56.400 0.039 0.000 0.830 26 E CB -0.297 29.422 29.700 0.031 0.000 0.751 26 E HN 0.347 nan 8.360 nan 0.000 0.491 27 G N 2.510 111.341 108.800 0.052 0.000 2.719 27 G HA2 -0.293 3.706 3.960 0.065 0.000 0.219 27 G HA3 -0.293 3.706 3.960 0.065 0.000 0.219 27 G C -0.831 174.096 174.900 0.045 0.000 1.234 27 G CA 1.276 46.407 45.100 0.052 0.000 0.788 27 G HN 0.272 nan 8.290 nan 0.000 0.619 28 P HA -0.077 nan 4.420 nan 0.000 0.215 28 P C 2.138 179.454 177.300 0.027 0.000 1.157 28 P CA 2.211 65.337 63.100 0.042 0.000 0.874 28 P CB -0.324 31.407 31.700 0.051 0.000 0.790 29 T N -0.672 113.898 114.554 0.027 0.000 2.652 29 T HA -0.120 4.269 4.350 0.065 0.000 0.267 29 T C 1.823 176.532 174.700 0.015 0.000 1.039 29 T CA 1.639 63.750 62.100 0.018 0.000 1.153 29 T CB -1.114 67.766 68.868 0.019 0.000 0.863 29 T HN -0.114 nan 8.240 nan 0.000 0.428 30 V N 1.442 121.368 119.914 0.019 0.000 2.427 30 V HA -0.081 4.078 4.120 0.065 0.000 0.248 30 V C 2.502 178.605 176.094 0.014 0.000 1.051 30 V CA 1.311 63.621 62.300 0.017 0.000 1.048 30 V CB -0.740 31.096 31.823 0.022 0.000 0.666 30 V HN 0.416 nan 8.190 nan 0.000 0.456 31 L N -0.686 120.547 121.223 0.015 0.000 2.083 31 L HA -0.166 4.213 4.340 0.065 0.000 0.209 31 L C 2.843 179.716 176.870 0.004 0.000 1.083 31 L CA 1.615 56.461 54.840 0.010 0.000 0.752 31 L CB -0.464 41.602 42.059 0.011 0.000 0.899 31 L HN 0.259 nan 8.230 nan 0.000 0.433 32 R N -0.036 120.467 120.500 0.005 0.000 2.057 32 R HA -0.161 4.218 4.340 0.065 0.000 0.229 32 R C 2.298 178.597 176.300 -0.003 0.000 1.136 32 R CA 1.116 57.215 56.100 -0.001 0.000 0.952 32 R CB -0.247 30.053 30.300 -0.001 0.000 0.848 32 R HN 0.185 nan 8.270 nan 0.000 0.430 33 K N 0.790 121.191 120.400 0.001 0.000 2.281 33 K HA -0.107 4.253 4.320 0.065 0.000 0.203 33 K C 1.452 178.052 176.600 0.001 0.000 1.046 33 K CA 1.317 57.605 56.287 0.001 0.000 0.938 33 K CB -0.001 32.501 32.500 0.004 0.000 0.737 33 K HN 0.155 nan 8.250 nan 0.000 0.458 34 A N 0.270 123.092 122.820 0.003 0.000 2.252 34 A HA 0.177 4.536 4.320 0.065 0.000 0.207 34 A C 1.133 178.716 177.584 -0.001 0.000 1.194 34 A CA 0.718 52.758 52.037 0.004 0.000 0.809 34 A CB -0.441 18.563 19.000 0.008 0.000 0.814 34 A HN 0.512 nan 8.150 nan 0.000 0.482 35 G N -1.178 107.619 108.800 -0.005 0.000 2.160 35 G HA2 -0.257 3.742 3.960 0.065 0.000 0.244 35 G HA3 -0.257 3.742 3.960 0.065 0.000 0.244 35 G C 0.694 175.585 174.900 -0.015 0.000 1.022 35 G CA 0.523 45.617 45.100 -0.010 0.000 0.741 35 G HN 0.879 nan 8.290 nan 0.000 0.508 36 L N -0.054 121.160 121.223 -0.015 0.000 2.042 36 L HA 0.039 4.418 4.340 0.065 0.000 0.210 36 L C 2.761 179.609 176.870 -0.036 0.000 1.076 36 L CA 2.589 57.416 54.840 -0.021 0.000 0.749 36 L CB -0.347 41.702 42.059 -0.017 0.000 0.893 36 L HN 0.441 nan 8.230 nan 0.000 0.432 37 L N -1.006 120.194 121.223 -0.039 0.000 1.994 37 L HA -0.197 4.182 4.340 0.065 0.000 0.208 37 L C 2.522 179.359 176.870 -0.054 0.000 1.071 37 L CA 1.426 56.233 54.840 -0.054 0.000 0.745 37 L CB -0.653 41.377 42.059 -0.048 0.000 0.892 37 L HN 0.242 nan 8.230 nan 0.000 0.431 38 E N 0.219 120.396 120.200 -0.039 0.000 2.204 38 E HA -0.166 4.223 4.350 0.065 0.000 0.195 38 E C 2.088 178.667 176.600 -0.035 0.000 0.990 38 E CA 0.929 57.308 56.400 -0.035 0.000 0.821 38 E CB -0.021 29.663 29.700 -0.026 0.000 0.750 38 E HN 0.357 nan 8.360 nan 0.000 0.477 39 K N -0.123 120.257 120.400 -0.033 0.000 2.103 39 K HA 0.017 4.376 4.320 0.065 0.000 0.204 39 K C 1.978 178.554 176.600 -0.040 0.000 1.052 39 K CA 0.683 56.952 56.287 -0.029 0.000 0.945 39 K CB -0.029 32.459 32.500 -0.021 0.000 0.722 39 K HN 0.126 nan 8.250 nan 0.000 0.443 40 L N 1.120 122.308 121.223 -0.059 0.000 2.156 40 L HA -0.133 4.247 4.340 0.065 0.000 0.208 40 L C 2.156 178.973 176.870 -0.089 0.000 1.095 40 L CA 1.163 55.948 54.840 -0.092 0.000 0.770 40 L CB -0.184 41.775 42.059 -0.168 0.000 0.914 40 L HN 0.104 nan 8.230 nan 0.000 0.439 41 K N -0.049 120.307 120.400 -0.074 0.000 2.155 41 K HA -0.135 4.224 4.320 0.065 0.000 0.203 41 K C 1.869 178.443 176.600 -0.043 0.000 1.052 41 K CA 0.954 57.205 56.287 -0.060 0.000 0.948 41 K CB -0.011 32.458 32.500 -0.052 0.000 0.728 41 K HN 0.343 nan 8.250 nan 0.000 0.448 42 E N 0.910 121.088 120.200 -0.037 0.000 2.204 42 E HA -0.151 4.238 4.350 0.065 0.000 0.195 42 E C 1.217 177.801 176.600 -0.027 0.000 0.990 42 E CA 0.908 57.292 56.400 -0.026 0.000 0.821 42 E CB 0.183 29.871 29.700 -0.021 0.000 0.750 42 E HN 0.320 nan 8.360 nan 0.000 0.477 43 Q N 0.074 119.853 119.800 -0.036 0.000 2.816 43 Q HA -0.038 4.341 4.340 0.065 0.000 0.220 43 Q C 0.794 176.775 176.000 -0.032 0.000 1.143 43 Q CA 0.496 56.277 55.803 -0.037 0.000 0.714 43 Q CB 0.288 28.999 28.738 -0.045 0.000 4.503 43 Q HN 0.104 nan 8.270 nan 0.000 0.403 44 E N -1.353 118.831 120.200 -0.027 0.000 2.887 44 E HA 0.304 4.693 4.350 0.065 0.000 0.206 44 E C -1.145 175.450 176.600 -0.009 0.000 0.983 44 E CA -0.272 56.119 56.400 -0.014 0.000 1.141 44 E CB 0.240 29.940 29.700 -0.001 0.000 1.061 44 E HN 0.163 nan 8.360 nan 0.000 0.468 45 C N 1.152 120.430 119.300 -0.036 0.000 2.561 45 C HA 0.411 4.910 4.460 0.065 0.000 0.319 45 C C -0.414 174.529 174.990 -0.079 0.000 1.198 45 C CA -1.059 57.930 59.018 -0.049 0.000 1.665 45 C CB 1.153 28.850 27.740 -0.071 0.000 2.258 45 C HN 0.414 nan 8.230 nan 0.000 0.493 46 D N 1.906 122.270 120.400 -0.059 0.000 2.401 46 D HA 0.190 4.869 4.640 0.065 0.000 0.254 46 D C -0.392 175.856 176.300 -0.086 0.000 1.192 46 D CA 0.478 54.443 54.000 -0.058 0.000 0.885 46 D CB 1.090 41.871 40.800 -0.032 0.000 1.147 46 D HN 0.239 nan 8.370 nan 0.000 0.478 47 V N 4.924 124.784 119.914 -0.091 0.000 2.350 47 V HA 0.138 4.298 4.120 0.065 0.000 0.276 47 V C 0.293 176.343 176.094 -0.073 0.000 1.028 47 V CA -0.608 61.631 62.300 -0.102 0.000 0.860 47 V CB 1.050 32.807 31.823 -0.111 0.000 0.990 47 V HN 0.251 nan 8.190 nan 0.000 0.453 48 K N 3.308 123.681 120.400 -0.044 0.000 2.473 48 K HA 0.335 4.694 4.320 0.065 0.000 0.246 48 K C -0.551 176.018 176.600 -0.052 0.000 1.011 48 K CA -0.504 55.736 56.287 -0.078 0.000 0.984 48 K CB 1.406 33.875 32.500 -0.052 0.000 1.250 48 K HN 0.563 nan 8.250 nan 0.000 0.454 49 D N 2.500 122.844 120.400 -0.094 0.000 2.359 49 D HA 0.012 4.691 4.640 0.065 0.000 0.250 49 D C -0.078 176.173 176.300 -0.081 0.000 1.264 49 D CA -0.228 53.751 54.000 -0.035 0.000 0.911 49 D CB 0.355 41.128 40.800 -0.045 0.000 1.056 49 D HN 0.344 nan 8.370 nan 0.000 0.499 50 Y N 2.509 122.786 120.300 -0.038 0.000 2.519 50 Y HA 0.162 4.751 4.550 0.065 0.000 0.311 50 Y C 1.848 177.723 175.900 -0.043 0.000 1.207 50 Y CA 0.590 58.669 58.100 -0.036 0.000 1.289 50 Y CB -0.273 38.169 38.460 -0.029 0.000 1.059 50 Y HN 0.638 nan 8.280 nan 0.000 0.507 51 G N 0.500 109.335 108.800 0.058 0.000 2.750 51 G HA2 -0.278 3.722 3.960 0.065 0.000 0.228 51 G HA3 -0.278 3.722 3.960 0.065 0.000 0.228 51 G C -1.119 173.784 174.900 0.005 0.000 1.367 51 G CA -0.461 44.647 45.100 0.012 0.000 0.871 51 G HN 0.316 nan 8.290 nan 0.000 0.560 52 D N 0.084 120.464 120.400 -0.034 0.000 2.233 52 D HA 0.513 5.192 4.640 0.065 0.000 0.240 52 D C 0.799 177.000 176.300 -0.164 0.000 1.074 52 D CA -0.530 53.428 54.000 -0.070 0.000 0.838 52 D CB 1.220 41.988 40.800 -0.054 0.000 1.124 52 D HN 0.531 nan 8.370 nan 0.000 0.475 53 L N 4.584 125.644 121.223 -0.272 0.000 2.513 53 L HA 0.168 4.547 4.340 0.065 0.000 0.272 53 L C -1.795 174.619 176.870 -0.759 0.000 1.187 53 L CA -1.131 53.395 54.840 -0.522 0.000 0.895 53 L CB 0.187 41.823 42.059 -0.705 0.000 1.147 53 L HN 0.243 nan 8.230 nan 0.000 0.483 54 P HA 0.177 nan 4.420 nan 0.000 0.291 54 P C -0.997 176.141 177.300 -0.270 0.000 1.378 54 P CA -0.420 62.486 63.100 -0.323 0.000 0.853 54 P CB 0.402 32.011 31.700 -0.152 0.000 1.002 55 F N 2.533 122.504 119.950 0.034 0.000 2.406 55 F HA 0.389 4.955 4.527 0.065 0.000 0.358 55 F C 1.338 177.165 175.800 0.045 0.000 1.161 55 F CA -1.095 56.922 58.000 0.030 0.000 1.185 55 F CB -0.089 38.965 39.000 0.090 0.000 1.421 55 F HN 0.313 nan 8.300 nan 0.000 0.576 56 A N 2.124 125.044 122.820 0.166 0.000 2.548 56 A HA 0.084 4.443 4.320 0.065 0.000 0.247 56 A C 0.369 178.025 177.584 0.120 0.000 1.067 56 A CA -0.342 51.759 52.037 0.107 0.000 0.757 56 A CB -0.135 18.899 19.000 0.057 0.000 0.996 56 A HN 0.604 nan 8.150 nan 0.000 0.504 57 D N 1.399 121.866 120.400 0.111 0.000 2.399 57 D HA 0.172 4.852 4.640 0.065 0.000 0.241 57 D C -0.118 176.226 176.300 0.072 0.000 1.133 57 D CA -0.099 53.964 54.000 0.105 0.000 0.890 57 D CB 0.385 41.239 40.800 0.090 0.000 1.201 57 D HN 0.231 nan 8.370 nan 0.000 0.432 58 I N 6.112 126.723 120.570 0.069 0.000 2.287 58 I HA 0.107 4.317 4.170 0.065 0.000 0.290 58 I C -1.007 175.139 176.117 0.048 0.000 1.069 58 I CA -2.150 59.180 61.300 0.050 0.000 1.237 58 I CB 0.533 38.560 38.000 0.044 0.000 1.418 58 I HN 0.405 nan 8.210 nan 0.000 0.481 59 P HA -0.217 nan 4.420 nan 0.000 0.214 59 P C 0.561 177.884 177.300 0.037 0.000 1.172 59 P CA 1.432 64.553 63.100 0.036 0.000 0.925 59 P CB 0.323 32.041 31.700 0.030 0.000 0.793 60 N N 0.863 119.586 118.700 0.038 0.000 3.301 60 N HA 0.069 4.848 4.740 0.065 0.000 0.289 60 N C -0.767 174.773 175.510 0.050 0.000 1.343 60 N CA -0.090 52.984 53.050 0.041 0.000 1.136 60 N CB -0.592 37.917 38.487 0.037 0.000 1.402 60 N HN 0.016 nan 8.380 nan 0.000 0.516 61 D N 0.291 120.725 120.400 0.056 0.000 2.557 61 D HA 0.153 4.832 4.640 0.065 0.000 0.236 61 D C -0.393 175.955 176.300 0.079 0.000 1.154 61 D CA -0.159 53.883 54.000 0.070 0.000 0.985 61 D CB 0.237 41.082 40.800 0.076 0.000 1.010 61 D HN 0.014 nan 8.370 nan 0.000 0.516 62 S N 2.814 118.562 115.700 0.080 0.000 2.585 62 S HA 0.314 4.823 4.470 0.065 0.000 0.273 62 S C -2.112 172.556 174.600 0.113 0.000 1.339 62 S CA -0.945 57.304 58.200 0.082 0.000 1.028 62 S CB 0.886 64.129 63.200 0.072 0.000 0.906 62 S HN 0.425 nan 8.310 nan 0.000 0.528 63 P HA 0.179 nan 4.420 nan 0.000 0.270 63 P C -0.903 176.510 177.300 0.188 0.000 1.223 63 P CA -0.283 62.899 63.100 0.137 0.000 0.785 63 P CB 0.312 32.063 31.700 0.085 0.000 0.923 64 F N 2.417 122.413 119.950 0.076 0.000 2.347 64 F HA 0.242 4.808 4.527 0.065 0.000 0.366 64 F C 1.049 176.883 175.800 0.056 0.000 1.107 64 F CA 0.032 58.077 58.000 0.075 0.000 1.058 64 F CB 0.164 39.227 39.000 0.105 0.000 1.236 64 F HN 0.516 nan 8.300 nan 0.000 0.456 65 Q N 3.284 122.851 119.800 -0.388 0.000 2.024 65 Q HA -0.376 4.004 4.340 0.065 0.000 0.378 65 Q C 1.027 176.972 176.000 -0.091 0.000 0.665 65 Q CA 2.298 57.917 55.803 -0.306 0.000 0.962 65 Q CB -1.335 27.147 28.738 -0.427 0.000 2.463 65 Q HN 0.836 nan 8.270 nan 0.000 0.806 66 I N 0.666 121.219 120.570 -0.029 0.000 4.070 66 I HA 0.149 4.358 4.170 0.065 0.000 0.328 66 I C 0.122 176.285 176.117 0.076 0.000 1.298 66 I CA 0.118 61.430 61.300 0.021 0.000 1.173 66 I CB 0.891 38.900 38.000 0.014 0.000 1.051 66 I HN 0.143 nan 8.210 nan 0.000 0.409 67 V N 3.437 123.438 119.914 0.145 0.000 2.479 67 V HA 0.118 4.278 4.120 0.065 0.000 0.281 67 V C 0.142 176.343 176.094 0.177 0.000 1.031 67 V CA -0.043 62.375 62.300 0.197 0.000 1.038 67 V CB 0.260 32.278 31.823 0.326 0.000 0.981 67 V HN 0.218 nan 8.190 nan 0.000 0.478 68 K N 3.816 124.292 120.400 0.127 0.000 2.098 68 K HA 0.381 4.741 4.320 0.065 0.000 0.261 68 K C 0.617 177.293 176.600 0.126 0.000 0.987 68 K CA -0.641 55.710 56.287 0.106 0.000 0.916 68 K CB 0.460 32.995 32.500 0.057 0.000 1.039 68 K HN 0.683 nan 8.250 nan 0.000 0.455 69 N N 1.071 119.843 118.700 0.120 0.000 2.716 69 N HA -0.146 4.633 4.740 0.065 0.000 0.250 69 N C -1.942 173.679 175.510 0.184 0.000 1.033 69 N CA 0.506 53.637 53.050 0.135 0.000 0.727 69 N CB -0.992 37.565 38.487 0.116 0.000 0.950 69 N HN 0.554 nan 8.380 nan 0.000 0.541 70 P HA -0.188 nan 4.420 nan 0.000 0.215 70 P C 1.281 178.694 177.300 0.187 0.000 1.153 70 P CA 1.369 64.644 63.100 0.292 0.000 0.853 70 P CB 0.090 31.973 31.700 0.305 0.000 0.788 71 R N -0.208 120.354 120.500 0.103 0.000 2.115 71 R HA 0.012 4.392 4.340 0.065 0.000 0.230 71 R C 2.613 178.887 176.300 -0.043 0.000 1.111 71 R CA 1.375 57.477 56.100 0.004 0.000 0.976 71 R CB -0.543 29.777 30.300 0.034 0.000 0.870 71 R HN 0.246 nan 8.270 nan 0.000 0.445 72 S N 0.339 116.065 115.700 0.043 0.000 2.362 72 S HA -0.051 4.459 4.470 0.065 0.000 0.221 72 S C 2.105 176.658 174.600 -0.079 0.000 1.032 72 S CA 0.854 59.094 58.200 0.067 0.000 0.973 72 S CB -0.056 63.294 63.200 0.250 0.000 0.849 72 S HN 0.032 nan 8.310 nan 0.000 0.465 73 V N 1.945 121.920 119.914 0.100 0.000 2.490 73 V HA -0.108 4.051 4.120 0.065 0.000 0.250 73 V C 2.533 178.469 176.094 -0.263 0.000 1.061 73 V CA 1.904 64.211 62.300 0.012 0.000 1.064 73 V CB -1.360 30.652 31.823 0.315 0.000 0.670 73 V HN 0.593 nan 8.190 nan 0.000 0.461 74 G N -0.557 107.974 108.800 -0.448 0.000 2.394 74 G HA2 -0.230 3.769 3.960 0.065 0.000 0.215 74 G HA3 -0.230 3.769 3.960 0.065 0.000 0.215 74 G C 1.599 176.231 174.900 -0.447 0.000 1.165 74 G CA 0.743 45.273 45.100 -0.950 0.000 0.784 74 G HN 0.424 nan 8.290 nan 0.000 0.535 75 K N 0.892 121.058 120.400 -0.390 0.000 2.217 75 K HA 0.259 4.618 4.320 0.065 0.000 0.202 75 K C 2.578 178.929 176.600 -0.414 0.000 1.051 75 K CA 1.085 57.159 56.287 -0.355 0.000 0.952 75 K CB -0.353 32.011 32.500 -0.227 0.000 0.736 75 K HN 0.175 nan 8.250 nan 0.000 0.453 76 A N -0.462 121.984 122.820 -0.622 0.000 1.930 76 A HA -0.097 4.262 4.320 0.065 0.000 0.217 76 A C 2.188 179.416 177.584 -0.594 0.000 1.175 76 A CA 2.005 53.434 52.037 -1.014 0.000 0.627 76 A CB -0.576 17.179 19.000 -2.074 0.000 0.815 76 A HN 0.281 nan 8.150 nan 0.000 0.443 77 S N -1.001 114.473 115.700 -0.377 0.000 2.395 77 S HA -0.092 4.417 4.470 0.065 0.000 0.225 77 S C 1.922 176.378 174.600 -0.240 0.000 1.027 77 S CA 1.060 59.212 58.200 -0.081 0.000 0.965 77 S CB -0.164 63.185 63.200 0.249 0.000 0.812 77 S HN 0.737 nan 8.310 nan 0.000 0.482 78 E N 1.369 121.181 120.200 -0.647 0.000 2.058 78 E HA -0.243 4.147 4.350 0.065 0.000 0.194 78 E C 2.063 178.289 176.600 -0.624 0.000 0.997 78 E CA 1.309 56.922 56.400 -1.312 0.000 0.801 78 E CB -0.093 28.750 29.700 -1.429 0.000 0.746 78 E HN 0.545 nan 8.360 nan 0.000 0.450 79 Q N 0.039 119.634 119.800 -0.341 0.000 2.020 79 Q HA -0.188 4.191 4.340 0.065 0.000 0.202 79 Q C 2.384 178.343 176.000 -0.069 0.000 0.982 79 Q CA 1.403 57.124 55.803 -0.137 0.000 0.838 79 Q CB -0.235 28.532 28.738 0.048 0.000 0.899 79 Q HN 0.276 nan 8.270 nan 0.000 0.423 80 L N 0.855 122.077 121.223 -0.001 0.000 2.042 80 L HA -0.179 4.201 4.340 0.065 0.000 0.210 80 L C 2.161 179.038 176.870 0.011 0.000 1.076 80 L CA 2.091 56.962 54.840 0.053 0.000 0.749 80 L CB -0.846 41.277 42.059 0.105 0.000 0.893 80 L HN 0.169 nan 8.230 nan 0.000 0.432 81 A N -0.628 122.173 122.820 -0.032 0.000 1.877 81 A HA -0.101 4.258 4.320 0.065 0.000 0.216 81 A C 2.360 179.938 177.584 -0.010 0.000 1.186 81 A CA 1.665 53.716 52.037 0.023 0.000 0.620 81 A CB -1.605 17.422 19.000 0.046 0.000 0.822 81 A HN 0.517 nan 8.150 nan 0.000 0.443 82 G N -0.668 108.084 108.800 -0.080 0.000 2.432 82 G HA2 -0.185 3.814 3.960 0.065 0.000 0.219 82 G HA3 -0.185 3.814 3.960 0.065 0.000 0.219 82 G C 1.606 176.479 174.900 -0.045 0.000 1.135 82 G CA 1.355 46.419 45.100 -0.061 0.000 0.767 82 G HN 0.469 nan 8.290 nan 0.000 0.550 83 K N 0.176 120.546 120.400 -0.049 0.000 2.057 83 K HA 0.075 4.434 4.320 0.065 0.000 0.206 83 K C 2.552 179.084 176.600 -0.114 0.000 1.050 83 K CA 0.486 56.732 56.287 -0.068 0.000 0.935 83 K CB -0.759 31.713 32.500 -0.046 0.000 0.715 83 K HN 0.192 nan 8.250 nan 0.000 0.439 84 V N 0.807 120.685 119.914 -0.059 0.000 2.515 84 V HA -0.196 3.963 4.120 0.065 0.000 0.250 84 V C 2.097 178.170 176.094 -0.035 0.000 1.058 84 V CA 1.851 64.118 62.300 -0.054 0.000 1.064 84 V CB -0.648 31.194 31.823 0.033 0.000 0.675 84 V HN 0.328 nan 8.190 nan 0.000 0.461 85 A N -0.273 122.548 122.820 0.002 0.000 2.015 85 A HA -0.194 4.166 4.320 0.065 0.000 0.219 85 A C 2.169 179.750 177.584 -0.005 0.000 1.163 85 A CA 1.804 53.858 52.037 0.028 0.000 0.646 85 A CB -0.325 18.697 19.000 0.036 0.000 0.806 85 A HN 0.532 nan 8.150 nan 0.000 0.448 86 E N 0.158 120.328 120.200 -0.050 0.000 2.051 86 E HA -0.111 4.278 4.350 0.065 0.000 0.189 86 E C 2.043 178.592 176.600 -0.085 0.000 0.979 86 E CA 1.690 58.063 56.400 -0.045 0.000 0.803 86 E CB -0.472 29.209 29.700 -0.032 0.000 0.761 86 E HN 0.490 nan 8.360 nan 0.000 0.451 87 V N -0.361 119.390 119.914 -0.270 0.000 2.343 87 V HA -0.141 4.019 4.120 0.065 0.000 0.247 87 V C 1.840 177.891 176.094 -0.071 0.000 1.051 87 V CA 1.713 63.821 62.300 -0.320 0.000 1.036 87 V CB -0.556 30.940 31.823 -0.546 0.000 0.654 87 V HN 0.035 nan 8.190 nan 0.000 0.451 88 K N 0.740 121.120 120.400 -0.032 0.000 2.362 88 K HA -0.056 4.303 4.320 0.065 0.000 0.200 88 K C 2.056 178.719 176.600 0.106 0.000 1.046 88 K CA 1.512 57.849 56.287 0.082 0.000 0.952 88 K CB -0.305 32.294 32.500 0.166 0.000 0.753 88 K HN 0.659 nan 8.250 nan 0.000 0.466 89 K N 0.818 121.250 120.400 0.054 0.000 2.186 89 K HA 0.021 4.380 4.320 0.065 0.000 0.202 89 K C 0.784 177.421 176.600 0.062 0.000 1.052 89 K CA 0.529 56.846 56.287 0.049 0.000 0.965 89 K CB 0.239 32.758 32.500 0.032 0.000 0.746 89 K HN -0.022 nan 8.250 nan 0.000 0.457 90 N N 1.029 119.775 118.700 0.076 0.000 2.413 90 N HA 0.033 4.813 4.740 0.065 0.000 0.207 90 N C -0.263 175.299 175.510 0.088 0.000 1.206 90 N CA 0.866 53.973 53.050 0.095 0.000 0.832 90 N CB 0.548 39.130 38.487 0.159 0.000 1.037 90 N HN 0.371 nan 8.380 nan 0.000 0.467 91 G N 1.350 110.202 108.800 0.087 0.000 2.374 91 G HA2 -0.307 3.692 3.960 0.065 0.000 0.289 91 G HA3 -0.307 3.692 3.960 0.065 0.000 0.289 91 G C -0.160 174.789 174.900 0.082 0.000 1.004 91 G CA 0.124 45.280 45.100 0.092 0.000 1.292 91 G HN 0.412 nan 8.290 nan 0.000 0.502 92 R N -0.486 120.060 120.500 0.077 0.000 2.781 92 R HA 0.567 4.946 4.340 0.065 0.000 0.269 92 R C -0.259 176.063 176.300 0.036 0.000 1.025 92 R CA -1.309 54.827 56.100 0.059 0.000 0.914 92 R CB 1.002 31.342 30.300 0.066 0.000 1.236 92 R HN 0.129 nan 8.270 nan 0.000 0.465 93 I N 2.088 122.687 120.570 0.048 0.000 2.371 93 I HA 0.102 4.311 4.170 0.065 0.000 0.290 93 I C 0.645 176.765 176.117 0.005 0.000 1.028 93 I CA -0.166 61.166 61.300 0.054 0.000 1.345 93 I CB 0.901 39.036 38.000 0.225 0.000 1.407 93 I HN 0.627 nan 8.210 nan 0.000 0.501 94 S N 7.412 123.064 115.700 -0.079 0.000 2.505 94 S HA 0.478 4.987 4.470 0.065 0.000 0.276 94 S C -0.314 174.274 174.600 -0.020 0.000 1.274 94 S CA -0.704 57.444 58.200 -0.087 0.000 1.053 94 S CB 1.331 64.450 63.200 -0.136 0.000 0.919 94 S HN 0.587 nan 8.310 nan 0.000 0.490 95 L N 4.420 125.649 121.223 0.009 0.000 2.366 95 L HA 0.478 4.858 4.340 0.065 0.000 0.266 95 L C -1.358 175.536 176.870 0.040 0.000 1.010 95 L CA -0.758 54.114 54.840 0.053 0.000 0.879 95 L CB 1.050 43.153 42.059 0.073 0.000 1.228 95 L HN 0.612 nan 8.230 nan 0.000 0.439 96 V N 6.046 125.989 119.914 0.049 0.000 2.364 96 V HA 0.259 4.419 4.120 0.065 0.000 0.272 96 V C 0.357 176.491 176.094 0.067 0.000 1.036 96 V CA -0.335 62.008 62.300 0.070 0.000 0.880 96 V CB 1.434 33.321 31.823 0.108 0.000 0.991 96 V HN 0.573 nan 8.190 nan 0.000 0.460 97 L N 5.973 127.236 121.223 0.067 0.000 2.352 97 L HA 0.541 4.920 4.340 0.065 0.000 0.272 97 L C 1.034 177.959 176.870 0.092 0.000 1.109 97 L CA -0.010 54.865 54.840 0.059 0.000 0.952 97 L CB 0.329 42.415 42.059 0.045 0.000 1.314 97 L HN 0.762 nan 8.230 nan 0.000 0.427 98 G N 0.841 109.702 108.800 0.102 0.000 2.531 98 G HA2 0.574 4.574 3.960 0.065 0.000 0.281 98 G HA3 0.574 4.574 3.960 0.065 0.000 0.281 98 G C 0.463 175.449 174.900 0.143 0.000 1.382 98 G CA 0.224 45.416 45.100 0.154 0.000 1.045 98 G HN 0.509 nan 8.290 nan 0.000 0.533 99 G N -0.756 108.157 108.800 0.189 0.000 2.754 99 G HA2 0.359 4.358 3.960 0.065 0.000 0.210 99 G HA3 0.359 4.358 3.960 0.065 0.000 0.210 99 G C -0.203 174.788 174.900 0.152 0.000 2.092 99 G CA 0.528 45.720 45.100 0.154 0.000 0.766 99 G HN 0.813 nan 8.290 nan 0.000 0.745 100 D N -2.275 118.241 120.400 0.194 0.000 2.225 100 D HA 0.228 4.907 4.640 0.065 0.000 0.249 100 D C 0.625 177.123 176.300 0.330 0.000 1.052 100 D CA -0.582 53.572 54.000 0.255 0.000 0.909 100 D CB 1.275 42.221 40.800 0.243 0.000 1.186 100 D HN 0.462 nan 8.370 nan 0.000 0.431 101 H N 0.218 119.430 119.070 0.236 0.000 2.561 101 H HA -0.149 4.446 4.556 0.065 0.000 0.289 101 H C 1.567 177.062 175.328 0.278 0.000 1.054 101 H CA 0.673 56.852 56.048 0.218 0.000 1.210 101 H CB 0.406 30.287 29.762 0.199 0.000 1.353 101 H HN 0.549 nan 8.280 nan 0.000 0.601 102 S N -0.144 115.801 115.700 0.409 0.000 2.447 102 S HA -0.122 4.388 4.470 0.065 0.000 0.233 102 S C 1.952 176.700 174.600 0.246 0.000 1.006 102 S CA 0.562 58.940 58.200 0.297 0.000 0.957 102 S CB -0.350 63.031 63.200 0.302 0.000 0.773 102 S HN 0.434 nan 8.310 nan 0.000 0.507 103 L N 1.083 122.467 121.223 0.269 0.000 2.265 103 L HA -0.008 4.371 4.340 0.065 0.000 0.215 103 L C 3.034 180.046 176.870 0.236 0.000 1.117 103 L CA 0.802 55.755 54.840 0.189 0.000 0.782 103 L CB -0.785 41.392 42.059 0.197 0.000 0.914 103 L HN 0.481 nan 8.230 nan 0.000 0.441 104 A N 0.560 123.571 122.820 0.319 0.000 2.024 104 A HA -0.202 4.157 4.320 0.065 0.000 0.220 104 A C 2.186 179.925 177.584 0.258 0.000 1.164 104 A CA 1.402 53.639 52.037 0.333 0.000 0.643 104 A CB -0.574 18.680 19.000 0.423 0.000 0.806 104 A HN 0.395 nan 8.150 nan 0.000 0.451 105 I N -0.474 120.229 120.570 0.222 0.000 2.127 105 I HA -0.262 3.947 4.170 0.065 0.000 0.241 105 I C 2.712 178.988 176.117 0.266 0.000 1.075 105 I CA 1.463 62.876 61.300 0.188 0.000 1.334 105 I CB -0.822 37.269 38.000 0.153 0.000 1.040 105 I HN 0.403 nan 8.210 nan 0.000 0.405 106 G N -0.578 108.403 108.800 0.302 0.000 2.394 106 G HA2 -0.241 3.758 3.960 0.065 0.000 0.215 106 G HA3 -0.241 3.758 3.960 0.065 0.000 0.215 106 G C 1.763 176.797 174.900 0.222 0.000 1.165 106 G CA 0.891 46.183 45.100 0.320 0.000 0.784 106 G HN 0.364 nan 8.290 nan 0.000 0.535 107 S N 0.255 116.074 115.700 0.199 0.000 2.353 107 S HA -0.082 4.427 4.470 0.065 0.000 0.222 107 S C 2.377 177.060 174.600 0.138 0.000 1.035 107 S CA 1.236 59.556 58.200 0.200 0.000 1.025 107 S CB -0.284 63.082 63.200 0.278 0.000 0.902 107 S HN 0.349 nan 8.310 nan 0.000 0.440 108 I N 0.717 121.300 120.570 0.021 0.000 2.439 108 I HA -0.078 4.132 4.170 0.065 0.000 0.251 108 I C 2.459 178.604 176.117 0.047 0.000 1.139 108 I CA 0.690 61.913 61.300 -0.128 0.000 1.438 108 I CB -0.322 37.599 38.000 -0.132 0.000 1.085 108 I HN 0.281 nan 8.210 nan 0.000 0.427 109 S N 0.885 116.667 115.700 0.138 0.000 2.345 109 S HA -0.080 4.429 4.470 0.065 0.000 0.219 109 S C 2.150 176.869 174.600 0.199 0.000 1.031 109 S CA 1.411 59.722 58.200 0.185 0.000 0.984 109 S CB -0.673 62.724 63.200 0.328 0.000 0.874 109 S HN 0.587 nan 8.310 nan 0.000 0.451 110 G N 0.218 109.144 108.800 0.209 0.000 2.448 110 G HA2 -0.237 3.762 3.960 0.065 0.000 0.219 110 G HA3 -0.237 3.762 3.960 0.065 0.000 0.219 110 G C 1.116 176.137 174.900 0.202 0.000 1.127 110 G CA 0.948 46.147 45.100 0.165 0.000 0.766 110 G HN 0.659 nan 8.290 nan 0.000 0.552 111 H N 0.306 119.435 119.070 0.098 0.000 2.307 111 H HA 0.121 4.716 4.556 0.065 0.000 0.303 111 H C 2.802 178.212 175.328 0.136 0.000 1.073 111 H CA 0.780 56.907 56.048 0.132 0.000 1.338 111 H CB 0.127 29.966 29.762 0.129 0.000 1.389 111 H HN 0.324 nan 8.280 nan 0.000 0.503 112 A N 1.054 123.949 122.820 0.125 0.000 2.070 112 A HA -0.130 4.229 4.320 0.065 0.000 0.220 112 A C 2.279 179.900 177.584 0.063 0.000 1.159 112 A CA 0.982 53.037 52.037 0.030 0.000 0.656 112 A CB -0.384 18.616 19.000 -0.000 0.000 0.800 112 A HN 0.461 nan 8.150 nan 0.000 0.453 113 R N -0.945 119.612 120.500 0.095 0.000 2.189 113 R HA -0.014 4.366 4.340 0.065 0.000 0.223 113 R C 1.524 177.842 176.300 0.031 0.000 1.092 113 R CA 1.277 57.416 56.100 0.066 0.000 0.989 113 R CB -0.144 30.205 30.300 0.082 0.000 0.876 113 R HN 0.447 nan 8.270 nan 0.000 0.457 114 V N -1.158 118.786 119.914 0.050 0.000 2.922 114 V HA -0.013 4.146 4.120 0.065 0.000 0.242 114 V C -0.014 175.903 176.094 -0.296 0.000 1.094 114 V CA 0.886 63.138 62.300 -0.079 0.000 1.106 114 V CB -0.013 31.829 31.823 0.031 0.000 0.799 114 V HN 0.247 nan 8.190 nan 0.000 0.474 115 H N 0.648 119.752 119.070 0.056 0.000 2.607 115 H HA 0.282 4.878 4.556 0.066 0.000 0.248 115 H C -2.077 173.215 175.328 -0.060 0.000 1.355 115 H CA -1.454 54.595 56.048 0.002 0.000 1.524 115 H CB 1.063 30.830 29.762 0.008 0.000 1.563 115 H HN 0.103 nan 8.280 nan 0.000 0.509 116 P HA -0.135 nan 4.420 nan 0.000 0.234 116 P C 0.494 177.791 177.300 -0.005 0.000 1.167 116 P CA 0.943 64.045 63.100 0.004 0.000 0.763 116 P CB 0.535 32.236 31.700 0.001 0.000 0.835 117 D N -0.090 120.319 120.400 0.015 0.000 2.339 117 D HA -0.012 4.668 4.640 0.065 0.000 0.217 117 D C 1.014 177.305 176.300 -0.015 0.000 1.050 117 D CA -0.192 53.810 54.000 0.003 0.000 0.856 117 D CB -0.810 40.002 40.800 0.020 0.000 0.922 117 D HN 0.123 nan 8.370 nan 0.000 0.518 118 L N 0.085 121.281 121.223 -0.045 0.000 2.516 118 L HA 0.465 4.844 4.340 0.065 0.000 0.288 118 L C 0.407 177.258 176.870 -0.033 0.000 1.246 118 L CA -0.094 54.698 54.840 -0.079 0.000 0.844 118 L CB 0.134 42.045 42.059 -0.246 0.000 1.106 118 L HN -0.050 nan 8.230 nan 0.000 0.509 119 G N 1.912 110.715 108.800 0.005 0.000 2.448 119 G HA2 0.656 4.656 3.960 0.065 0.000 0.324 119 G HA3 0.656 4.656 3.960 0.065 0.000 0.324 119 G C -1.218 173.735 174.900 0.089 0.000 1.203 119 G CA -0.721 44.402 45.100 0.038 0.000 0.954 119 G HN 0.696 nan 8.290 nan 0.000 0.480 120 V N 1.649 121.626 119.914 0.106 0.000 2.513 120 V HA 0.482 4.641 4.120 0.065 0.000 0.299 120 V C -0.719 175.471 176.094 0.161 0.000 1.035 120 V CA -0.718 61.684 62.300 0.170 0.000 0.889 120 V CB 1.571 33.506 31.823 0.186 0.000 0.988 120 V HN 0.565 nan 8.190 nan 0.000 0.440 121 I N 4.076 124.761 120.570 0.191 0.000 2.382 121 I HA 0.320 4.529 4.170 0.065 0.000 0.286 121 I C -0.630 175.627 176.117 0.234 0.000 1.002 121 I CA -0.358 61.045 61.300 0.171 0.000 1.135 121 I CB 1.441 39.513 38.000 0.119 0.000 1.288 121 I HN 0.690 nan 8.210 nan 0.000 0.448 122 W N 7.987 129.291 121.300 0.006 0.000 2.299 122 W HA 0.516 5.214 4.660 0.064 0.000 0.319 122 W C -1.311 175.268 176.519 0.100 0.000 1.008 122 W CA -0.741 56.638 57.345 0.057 0.000 1.384 122 W CB 1.536 30.961 29.460 -0.059 0.000 1.220 122 W HN 0.102 nan 8.180 nan 0.000 0.402 123 V N 6.976 126.860 119.914 -0.051 0.000 2.389 123 V HA 0.230 4.389 4.120 0.065 0.000 0.264 123 V C 0.031 175.960 176.094 -0.275 0.000 1.049 123 V CA 0.441 62.600 62.300 -0.234 0.000 0.932 123 V CB 0.863 32.281 31.823 -0.676 0.000 1.011 123 V HN 0.427 nan 8.190 nan 0.000 0.475 124 D N 3.019 123.412 120.400 -0.011 0.000 2.648 124 D HA 0.458 5.137 4.640 0.065 0.000 0.244 124 D C 0.383 176.669 176.300 -0.024 0.000 1.244 124 D CA -0.030 53.994 54.000 0.040 0.000 0.772 124 D CB 2.591 43.630 40.800 0.398 0.000 1.379 124 D HN 0.374 nan 8.370 nan 0.000 0.428 125 A N 1.109 123.807 122.820 -0.204 0.000 2.123 125 A HA 0.119 4.479 4.320 0.065 0.000 0.214 125 A C 0.273 177.539 177.584 -0.531 0.000 1.152 125 A CA 1.013 52.802 52.037 -0.414 0.000 0.728 125 A CB -0.253 18.382 19.000 -0.609 0.000 0.814 125 A HN 0.542 nan 8.150 nan 0.000 0.464 126 H N -2.449 116.667 119.070 0.077 0.000 2.731 126 H HA 0.413 5.010 4.556 0.070 0.000 0.368 126 H C 1.218 176.563 175.328 0.027 0.000 1.168 126 H CA -0.024 56.044 56.048 0.034 0.000 1.181 126 H CB 1.379 31.171 29.762 0.051 0.000 1.743 126 H HN 0.117 nan 8.280 nan 0.000 0.547 127 T N -2.499 112.019 114.554 -0.060 0.000 3.014 127 T HA -0.056 4.334 4.350 0.065 0.000 0.263 127 T C 0.250 174.870 174.700 -0.134 0.000 1.078 127 T CA 0.456 62.322 62.100 -0.390 0.000 1.135 127 T CB -0.155 68.373 68.868 -0.566 0.000 0.895 127 T HN 0.704 nan 8.240 nan 0.000 0.480 128 D N 0.500 120.909 120.400 0.014 0.000 2.751 128 D HA -0.124 4.555 4.640 0.065 0.000 0.233 128 D C 0.011 176.267 176.300 -0.074 0.000 1.149 128 D CA 0.260 54.276 54.000 0.026 0.000 0.682 128 D CB -1.188 39.714 40.800 0.170 0.000 1.068 128 D HN 0.391 nan 8.370 nan 0.000 0.429 129 I N 0.135 120.661 120.570 -0.073 0.000 3.816 129 I HA 0.060 4.270 4.170 0.065 0.000 0.334 129 I C 0.323 176.425 176.117 -0.025 0.000 1.551 129 I CA -0.116 61.145 61.300 -0.066 0.000 1.153 129 I CB -0.184 37.776 38.000 -0.067 0.000 1.197 129 I HN -0.094 nan 8.210 nan 0.000 0.439 130 N N 1.501 120.205 118.700 0.006 0.000 2.503 130 N HA 0.200 4.979 4.740 0.065 0.000 0.267 130 N C 0.419 175.949 175.510 0.034 0.000 1.214 130 N CA 0.282 53.346 53.050 0.022 0.000 0.959 130 N CB 1.308 39.820 38.487 0.041 0.000 1.142 130 N HN 0.263 nan 8.380 nan 0.000 0.455 131 T N -1.808 112.749 114.554 0.005 0.000 2.922 131 T HA 0.434 4.823 4.350 0.065 0.000 0.281 131 T C -1.952 172.760 174.700 0.021 0.000 1.005 131 T CA -1.625 60.449 62.100 -0.043 0.000 0.982 131 T CB 1.667 70.472 68.868 -0.106 0.000 1.158 131 T HN 0.112 nan 8.240 nan 0.000 0.566 132 P HA 0.117 nan 4.420 nan 0.000 0.220 132 P C 1.303 178.674 177.300 0.119 0.000 1.148 132 P CA 0.820 64.002 63.100 0.136 0.000 0.803 132 P CB -0.069 31.750 31.700 0.198 0.000 0.782 133 L N -1.842 119.416 121.223 0.057 0.000 2.477 133 L HA 0.069 4.448 4.340 0.065 0.000 0.220 133 L C 2.057 178.932 176.870 0.008 0.000 1.106 133 L CA 1.426 56.283 54.840 0.029 0.000 0.851 133 L CB -1.038 41.027 42.059 0.011 0.000 0.994 133 L HN 0.112 nan 8.230 nan 0.000 0.462 134 T N -5.381 109.179 114.554 0.010 0.000 3.015 134 T HA -0.008 4.382 4.350 0.065 0.000 0.250 134 T C 1.097 175.806 174.700 0.015 0.000 1.057 134 T CA 0.006 62.108 62.100 0.003 0.000 1.066 134 T CB -0.089 68.779 68.868 0.001 0.000 0.959 134 T HN 0.032 nan 8.240 nan 0.000 0.488 135 T N 2.508 117.082 114.554 0.035 0.000 2.946 135 T HA 0.245 4.634 4.350 0.065 0.000 0.311 135 T C 1.410 176.130 174.700 0.033 0.000 1.063 135 T CA 0.937 63.064 62.100 0.046 0.000 1.139 135 T CB 0.792 69.706 68.868 0.076 0.000 0.994 135 T HN 0.598 nan 8.240 nan 0.000 0.547 136 T N -0.232 114.340 114.554 0.030 0.000 2.964 136 T HA 0.081 4.470 4.350 0.065 0.000 0.249 136 T C 2.134 176.849 174.700 0.024 0.000 1.000 136 T CA 0.489 62.601 62.100 0.020 0.000 0.992 136 T CB -0.181 68.694 68.868 0.012 0.000 1.087 136 T HN 0.577 nan 8.240 nan 0.000 0.489 137 S N 1.269 116.990 115.700 0.035 0.000 2.439 137 S HA 0.411 4.920 4.470 0.065 0.000 0.224 137 S C 2.126 176.750 174.600 0.039 0.000 1.029 137 S CA 0.646 58.867 58.200 0.035 0.000 0.946 137 S CB -0.802 62.426 63.200 0.046 0.000 0.797 137 S HN 1.347 nan 8.310 nan 0.000 0.504 138 G N 1.822 110.656 108.800 0.058 0.000 2.143 138 G HA2 -0.214 3.785 3.960 0.065 0.000 0.248 138 G HA3 -0.214 3.785 3.960 0.065 0.000 0.248 138 G C -0.355 174.590 174.900 0.074 0.000 0.991 138 G CA -0.004 45.140 45.100 0.074 0.000 0.689 138 G HN 0.529 nan 8.290 nan 0.000 0.522 139 N N 0.185 118.925 118.700 0.066 0.000 2.419 139 N HA 0.410 5.189 4.740 0.065 0.000 0.264 139 N C 1.450 177.037 175.510 0.127 0.000 1.031 139 N CA -0.426 52.641 53.050 0.027 0.000 0.951 139 N CB 1.409 39.840 38.487 -0.093 0.000 1.101 139 N HN 0.144 nan 8.380 nan 0.000 0.488 140 L N 1.561 122.851 121.223 0.112 0.000 2.549 140 L HA -0.110 4.269 4.340 0.065 0.000 0.229 140 L C 1.934 178.938 176.870 0.223 0.000 1.158 140 L CA 0.795 55.715 54.840 0.134 0.000 0.842 140 L CB -0.421 41.700 42.059 0.103 0.000 0.952 140 L HN 0.694 nan 8.230 nan 0.000 0.452 141 H N -2.934 116.208 119.070 0.119 0.000 2.555 141 H HA 0.091 4.687 4.556 0.067 0.000 0.269 141 H C 1.516 176.951 175.328 0.177 0.000 0.988 141 H CA 0.391 56.542 56.048 0.173 0.000 1.178 141 H CB 0.115 29.980 29.762 0.172 0.000 1.373 141 H HN 0.185 nan 8.280 nan 0.000 0.588 142 G N 0.272 109.261 108.800 0.315 0.000 3.774 142 G HA2 0.121 4.120 3.960 0.065 0.000 0.287 142 G HA3 0.121 4.120 3.960 0.065 0.000 0.287 142 G C 0.401 175.370 174.900 0.115 0.000 1.030 142 G CA -0.322 44.855 45.100 0.128 0.000 0.824 142 G HN 0.454 nan 8.290 nan 0.000 0.518 143 Q N -0.244 119.635 119.800 0.131 0.000 2.081 143 Q HA 0.089 4.468 4.340 0.065 0.000 0.220 143 Q C -1.251 174.831 176.000 0.136 0.000 0.775 143 Q CA -0.629 55.256 55.803 0.137 0.000 0.983 143 Q CB 1.165 30.036 28.738 0.220 0.000 1.188 143 Q HN 0.269 nan 8.270 nan 0.000 0.458 144 P HA -0.193 nan 4.420 nan 0.000 0.216 144 P C 1.410 178.720 177.300 0.018 0.000 1.157 144 P CA 1.262 64.390 63.100 0.045 0.000 0.880 144 P CB 0.165 31.962 31.700 0.162 0.000 0.791 145 V N 1.272 121.093 119.914 -0.156 0.000 2.407 145 V HA -0.221 3.939 4.120 0.065 0.000 0.248 145 V C 3.114 179.157 176.094 -0.084 0.000 1.055 145 V CA 2.395 64.552 62.300 -0.238 0.000 1.049 145 V CB -1.714 29.845 31.823 -0.441 0.000 0.662 145 V HN 0.337 nan 8.190 nan 0.000 0.455 146 S N 0.212 115.905 115.700 -0.012 0.000 2.382 146 S HA -0.201 4.308 4.470 0.065 0.000 0.228 146 S C 1.852 176.396 174.600 -0.093 0.000 1.027 146 S CA 1.564 59.732 58.200 -0.054 0.000 0.991 146 S CB -0.718 62.436 63.200 -0.077 0.000 0.823 146 S HN 0.468 nan 8.310 nan 0.000 0.469 147 F N 1.436 121.278 119.950 -0.180 0.000 2.407 147 F HA 0.313 4.879 4.527 0.065 0.000 0.299 147 F C 2.011 177.710 175.800 -0.167 0.000 1.097 147 F CA 0.365 58.239 58.000 -0.210 0.000 1.422 147 F CB -0.342 38.493 39.000 -0.275 0.000 1.067 147 F HN 0.196 nan 8.300 nan 0.000 0.539 148 L N -1.047 120.201 121.223 0.042 0.000 2.168 148 L HA 0.038 4.417 4.340 0.065 0.000 0.203 148 L C 0.874 177.714 176.870 -0.050 0.000 1.078 148 L CA 0.131 54.963 54.840 -0.013 0.000 0.780 148 L CB -0.308 41.742 42.059 -0.014 0.000 0.939 148 L HN -0.118 nan 8.230 nan 0.000 0.451 149 L N 1.300 122.481 121.223 -0.069 0.000 2.540 149 L HA -0.082 4.298 4.340 0.065 0.000 0.276 149 L C 1.375 178.202 176.870 -0.072 0.000 1.212 149 L CA 0.304 55.100 54.840 -0.073 0.000 0.893 149 L CB 0.592 42.603 42.059 -0.079 0.000 1.138 149 L HN 0.227 nan 8.230 nan 0.000 0.491 150 K N 2.168 122.532 120.400 -0.060 0.000 2.097 150 K HA -0.165 4.194 4.320 0.065 0.000 0.205 150 K C 1.381 177.946 176.600 -0.060 0.000 1.050 150 K CA 1.265 57.518 56.287 -0.057 0.000 0.938 150 K CB 0.147 32.620 32.500 -0.045 0.000 0.718 150 K HN 0.520 nan 8.250 nan 0.000 0.442 151 E N 0.391 120.557 120.200 -0.057 0.000 2.409 151 E HA -0.095 4.294 4.350 0.065 0.000 0.198 151 E C 0.977 177.539 176.600 -0.064 0.000 1.024 151 E CA 0.552 56.919 56.400 -0.055 0.000 0.861 151 E CB 0.126 29.795 29.700 -0.051 0.000 0.788 151 E HN 0.042 nan 8.360 nan 0.000 0.521 152 L N 0.087 121.262 121.223 -0.079 0.000 2.616 152 L HA 0.175 4.554 4.340 0.065 0.000 0.229 152 L C 0.611 177.411 176.870 -0.118 0.000 1.110 152 L CA 0.286 55.068 54.840 -0.095 0.000 0.884 152 L CB -0.220 41.772 42.059 -0.112 0.000 1.115 152 L HN -0.096 nan 8.230 nan 0.000 0.481 153 K N -0.331 120.004 120.400 -0.109 0.000 2.448 153 K HA 0.330 4.690 4.320 0.065 0.000 0.278 153 K C 1.164 177.708 176.600 -0.093 0.000 1.009 153 K CA 0.978 57.196 56.287 -0.116 0.000 0.995 153 K CB 0.281 32.725 32.500 -0.093 0.000 0.917 153 K HN 0.254 nan 8.250 nan 0.000 0.481 154 G N 3.191 111.934 108.800 -0.096 0.000 2.254 154 G HA2 -0.194 3.805 3.960 0.065 0.000 0.225 154 G HA3 -0.194 3.805 3.960 0.065 0.000 0.225 154 G C 0.589 175.446 174.900 -0.072 0.000 1.003 154 G CA 0.106 45.164 45.100 -0.070 0.000 0.622 154 G HN 0.608 nan 8.290 nan 0.000 0.507 155 K N 0.057 120.400 120.400 -0.095 0.000 2.367 155 K HA 0.413 4.773 4.320 0.065 0.000 0.195 155 K C 0.850 177.368 176.600 -0.137 0.000 1.060 155 K CA 0.077 56.310 56.287 -0.090 0.000 1.022 155 K CB 0.886 33.340 32.500 -0.076 0.000 0.894 155 K HN 0.417 nan 8.250 nan 0.000 0.540 156 I N 5.842 126.288 120.570 -0.207 0.000 2.312 156 I HA 0.167 4.377 4.170 0.065 0.000 0.291 156 I C -1.982 173.986 176.117 -0.250 0.000 1.031 156 I CA -2.548 58.553 61.300 -0.331 0.000 1.293 156 I CB 0.303 37.982 38.000 -0.535 0.000 1.403 156 I HN -0.096 nan 8.210 nan 0.000 0.484 157 P HA 0.120 nan 4.420 nan 0.000 0.274 157 P C -0.612 176.576 177.300 -0.187 0.000 1.237 157 P CA -0.412 62.645 63.100 -0.073 0.000 0.793 157 P CB 1.074 32.859 31.700 0.141 0.000 0.977 158 D N 1.091 121.426 120.400 -0.108 0.000 2.367 158 D HA 0.134 4.813 4.640 0.065 0.000 0.255 158 D C 0.050 176.179 176.300 -0.284 0.000 1.300 158 D CA 0.190 54.112 54.000 -0.131 0.000 0.959 158 D CB 0.316 41.096 40.800 -0.033 0.000 1.064 158 D HN 0.027 nan 8.370 nan 0.000 0.509 159 V N 4.486 124.157 119.914 -0.405 0.000 2.509 159 V HA 0.197 4.356 4.120 0.065 0.000 0.284 159 V C -1.948 174.108 176.094 -0.063 0.000 1.047 159 V CA -1.782 60.133 62.300 -0.641 0.000 0.952 159 V CB 1.304 32.821 31.823 -0.510 0.000 0.988 159 V HN 0.293 nan 8.190 nan 0.000 0.469 160 P HA 0.260 nan 4.420 nan 0.000 0.263 160 P C 0.904 178.288 177.300 0.140 0.000 1.195 160 P CA 1.362 64.523 63.100 0.101 0.000 0.762 160 P CB 0.536 32.316 31.700 0.132 0.000 0.799 161 G N 2.177 111.016 108.800 0.064 0.000 2.278 161 G HA2 -0.232 3.767 3.960 0.065 0.000 0.210 161 G HA3 -0.232 3.767 3.960 0.065 0.000 0.210 161 G C 0.169 174.896 174.900 -0.287 0.000 1.000 161 G CA -0.507 44.505 45.100 -0.147 0.000 0.635 161 G HN 0.416 nan 8.290 nan 0.000 0.495 162 F N 2.450 122.456 119.950 0.094 0.000 2.893 162 F HA 0.438 5.005 4.527 0.065 0.000 0.340 162 F C 1.737 177.446 175.800 -0.151 0.000 1.300 162 F CA 0.187 58.142 58.000 -0.074 0.000 1.227 162 F CB 0.896 39.877 39.000 -0.033 0.000 1.044 162 F HN 0.200 nan 8.300 nan 0.000 0.512 163 S N 0.006 115.776 115.700 0.118 0.000 2.470 163 S HA -0.109 4.400 4.470 0.065 0.000 0.225 163 S C 1.785 176.428 174.600 0.072 0.000 1.006 163 S CA 0.250 58.500 58.200 0.083 0.000 0.934 163 S CB -0.587 62.680 63.200 0.112 0.000 0.778 163 S HN 0.672 nan 8.310 nan 0.000 0.517 164 W N 2.122 123.446 121.300 0.041 0.000 2.519 164 W HA 0.306 5.005 4.660 0.065 0.000 0.266 164 W C -0.200 176.354 176.519 0.060 0.000 1.253 164 W CA -0.364 57.000 57.345 0.031 0.000 1.274 164 W CB -1.173 28.286 29.460 -0.002 0.000 1.114 164 W HN -0.029 nan 8.180 nan 0.000 0.596 165 V N 3.503 122.965 119.914 -0.752 0.000 2.529 165 V HA 0.098 4.258 4.120 0.065 0.000 0.292 165 V C 0.270 176.220 176.094 -0.239 0.000 1.028 165 V CA 0.884 62.786 62.300 -0.662 0.000 1.074 165 V CB 0.560 32.016 31.823 -0.611 0.000 0.958 165 V HN -0.003 nan 8.190 nan 0.000 0.481 166 T N 7.173 121.636 114.554 -0.152 0.000 2.847 166 T HA 0.358 4.747 4.350 0.065 0.000 0.291 166 T C -2.561 172.099 174.700 -0.067 0.000 0.998 166 T CA -1.178 60.878 62.100 -0.074 0.000 0.967 166 T CB 1.576 70.432 68.868 -0.020 0.000 0.954 166 T HN 0.438 nan 8.240 nan 0.000 0.441 167 P HA 0.006 nan 4.420 nan 0.000 0.253 167 P C 0.909 178.184 177.300 -0.041 0.000 1.159 167 P CA -0.063 63.001 63.100 -0.061 0.000 0.779 167 P CB -0.130 31.530 31.700 -0.068 0.000 0.745 168 C N 3.641 122.922 119.300 -0.032 0.000 2.674 168 C HA 0.314 4.813 4.460 0.065 0.000 0.276 168 C C 0.996 175.970 174.990 -0.027 0.000 1.300 168 C CA -0.296 58.710 59.018 -0.021 0.000 1.732 168 C CB -1.124 26.613 27.740 -0.005 0.000 2.076 168 C HN 0.501 nan 8.230 nan 0.000 0.548 169 I N 1.668 122.218 120.570 -0.034 0.000 2.474 169 I HA 0.630 4.839 4.170 0.065 0.000 0.294 169 I C -0.125 175.968 176.117 -0.039 0.000 1.005 169 I CA -0.285 60.994 61.300 -0.035 0.000 1.113 169 I CB 1.883 39.861 38.000 -0.035 0.000 1.289 169 I HN 0.214 nan 8.210 nan 0.000 0.436 170 S N 3.914 119.594 115.700 -0.032 0.000 2.646 170 S HA 0.594 5.103 4.470 0.065 0.000 0.276 170 S C 1.231 175.817 174.600 -0.022 0.000 1.222 170 S CA -0.132 58.050 58.200 -0.031 0.000 1.014 170 S CB 1.871 65.054 63.200 -0.028 0.000 0.991 170 S HN 0.941 nan 8.310 nan 0.000 0.533 171 A N 2.147 124.955 122.820 -0.020 0.000 1.927 171 A HA -0.228 4.131 4.320 0.065 0.000 0.220 171 A C 2.100 179.710 177.584 0.043 0.000 1.185 171 A CA 2.172 54.208 52.037 -0.003 0.000 0.639 171 A CB -1.153 17.842 19.000 -0.008 0.000 0.820 171 A HN 1.024 nan 8.150 nan 0.000 0.451 172 K N -1.143 119.281 120.400 0.039 0.000 2.515 172 K HA -0.074 4.285 4.320 0.065 0.000 0.196 172 K C -0.152 176.483 176.600 0.059 0.000 1.038 172 K CA 1.429 57.755 56.287 0.066 0.000 0.967 172 K CB -0.073 32.417 32.500 -0.016 0.000 0.780 172 K HN 0.338 nan 8.250 nan 0.000 0.483 173 D N 0.857 121.284 120.400 0.044 0.000 2.424 173 D HA 0.149 4.829 4.640 0.065 0.000 0.220 173 D C -0.219 176.125 176.300 0.074 0.000 1.150 173 D CA 0.025 54.048 54.000 0.040 0.000 0.831 173 D CB 0.500 41.298 40.800 -0.003 0.000 0.981 173 D HN 0.232 nan 8.370 nan 0.000 0.500 174 I N 1.076 121.703 120.570 0.094 0.000 2.769 174 I HA 0.311 4.520 4.170 0.065 0.000 0.298 174 I C -1.560 174.568 176.117 0.018 0.000 1.128 174 I CA -0.757 60.553 61.300 0.017 0.000 1.031 174 I CB 2.695 40.616 38.000 -0.131 0.000 1.235 174 I HN -0.402 nan 8.210 nan 0.000 0.423 175 V N 7.265 127.183 119.914 0.006 0.000 2.577 175 V HA 0.398 4.558 4.120 0.065 0.000 0.303 175 V C -1.133 175.010 176.094 0.082 0.000 1.042 175 V CA -0.623 61.708 62.300 0.052 0.000 0.872 175 V CB 1.803 33.724 31.823 0.164 0.000 0.998 175 V HN 0.540 nan 8.190 nan 0.000 0.423 176 Y N 4.482 124.911 120.300 0.215 0.000 2.323 176 Y HA 0.688 5.276 4.550 0.064 0.000 0.331 176 Y C 0.232 176.303 175.900 0.285 0.000 1.092 176 Y CA -0.715 57.538 58.100 0.256 0.000 1.150 176 Y CB 1.522 40.106 38.460 0.207 0.000 1.200 176 Y HN 0.433 nan 8.280 nan 0.000 0.472 177 I N 1.909 122.721 120.570 0.402 0.000 2.500 177 I HA 0.448 4.657 4.170 0.065 0.000 0.286 177 I C 0.408 176.621 176.117 0.160 0.000 1.063 177 I CA -0.420 61.039 61.300 0.266 0.000 1.062 177 I CB 1.906 39.990 38.000 0.141 0.000 1.223 177 I HN 0.829 nan 8.210 nan 0.000 0.435 178 G N 5.184 114.071 108.800 0.145 0.000 2.184 178 G HA2 -0.168 3.831 3.960 0.065 0.000 0.206 178 G HA3 -0.168 3.831 3.960 0.065 0.000 0.206 178 G C 0.129 175.044 174.900 0.024 0.000 0.995 178 G CA -0.719 44.417 45.100 0.060 0.000 0.651 178 G HN 0.454 nan 8.290 nan 0.000 0.511 179 L N 0.445 121.693 121.223 0.042 0.000 2.543 179 L HA 0.331 4.710 4.340 0.065 0.000 0.285 179 L C 1.735 178.572 176.870 -0.054 0.000 1.236 179 L CA 1.310 56.121 54.840 -0.048 0.000 0.871 179 L CB 0.367 42.364 42.059 -0.103 0.000 1.121 179 L HN 0.582 nan 8.230 nan 0.000 0.501 180 R N 0.451 120.895 120.500 -0.093 0.000 2.371 180 R HA 0.141 4.520 4.340 0.065 0.000 0.261 180 R C -0.694 175.573 176.300 -0.054 0.000 0.768 180 R CA -0.297 55.764 56.100 -0.065 0.000 0.992 180 R CB 0.217 30.489 30.300 -0.047 0.000 1.687 180 R HN 0.592 nan 8.270 nan 0.000 0.463 181 D N 1.309 121.681 120.400 -0.046 0.000 2.823 181 D HA 0.206 4.886 4.640 0.065 0.000 0.255 181 D C -1.316 175.033 176.300 0.081 0.000 1.257 181 D CA -0.243 53.785 54.000 0.046 0.000 0.803 181 D CB 1.536 42.432 40.800 0.161 0.000 1.384 181 D HN 0.059 nan 8.370 nan 0.000 0.541 182 V N 1.730 121.631 119.914 -0.022 0.000 2.481 182 V HA 0.392 4.551 4.120 0.065 0.000 0.286 182 V C 0.506 176.585 176.094 -0.024 0.000 1.042 182 V CA -0.827 61.447 62.300 -0.044 0.000 0.928 182 V CB 1.566 33.316 31.823 -0.122 0.000 0.986 182 V HN 0.344 nan 8.190 nan 0.000 0.462 183 D N 5.333 125.729 120.400 -0.006 0.000 2.382 183 D HA 0.175 4.855 4.640 0.065 0.000 0.240 183 D C -1.509 174.804 176.300 0.022 0.000 1.146 183 D CA -1.582 52.421 54.000 0.004 0.000 0.897 183 D CB 1.126 41.930 40.800 0.007 0.000 1.197 183 D HN 0.256 nan 8.370 nan 0.000 0.432 184 P HA -0.097 nan 4.420 nan 0.000 0.217 184 P C 1.295 178.648 177.300 0.088 0.000 1.148 184 P CA 1.326 64.457 63.100 0.053 0.000 0.828 184 P CB 0.265 31.976 31.700 0.019 0.000 0.783 185 G N -0.375 108.456 108.800 0.052 0.000 2.396 185 G HA2 -0.179 3.820 3.960 0.065 0.000 0.214 185 G HA3 -0.179 3.820 3.960 0.065 0.000 0.214 185 G C 1.453 176.412 174.900 0.098 0.000 1.166 185 G CA 0.312 45.450 45.100 0.063 0.000 0.793 185 G HN 0.246 nan 8.290 nan 0.000 0.533 186 E N -0.387 119.842 120.200 0.047 0.000 2.077 186 E HA -0.173 4.216 4.350 0.065 0.000 0.193 186 E C 2.098 178.694 176.600 -0.007 0.000 0.989 186 E CA 0.757 57.157 56.400 0.001 0.000 0.800 186 E CB -0.302 29.375 29.700 -0.040 0.000 0.746 186 E HN 0.585 nan 8.360 nan 0.000 0.452 187 H N -0.502 118.526 119.070 -0.071 0.000 2.387 187 H HA -0.178 4.417 4.556 0.066 0.000 0.299 187 H C 2.025 177.327 175.328 -0.044 0.000 1.090 187 H CA 1.392 57.376 56.048 -0.108 0.000 1.332 187 H CB 0.043 29.752 29.762 -0.088 0.000 1.386 187 H HN 0.230 nan 8.280 nan 0.000 0.516 188 Y N 1.109 121.321 120.300 -0.146 0.000 2.224 188 Y HA -0.186 4.403 4.550 0.065 0.000 0.289 188 Y C 2.318 178.124 175.900 -0.157 0.000 1.146 188 Y CA 1.255 59.257 58.100 -0.164 0.000 1.182 188 Y CB -0.248 38.167 38.460 -0.074 0.000 0.983 188 Y HN 0.140 nan 8.280 nan 0.000 0.524 189 I N -0.090 120.398 120.570 -0.137 0.000 2.286 189 I HA -0.265 3.944 4.170 0.065 0.000 0.245 189 I C 2.439 178.429 176.117 -0.212 0.000 1.104 189 I CA 1.122 62.312 61.300 -0.184 0.000 1.397 189 I CB -1.444 36.524 38.000 -0.054 0.000 1.072 189 I HN 0.328 nan 8.210 nan 0.000 0.417 190 L N 0.570 121.674 121.223 -0.198 0.000 1.971 190 L HA -0.253 4.126 4.340 0.065 0.000 0.215 190 L C 2.713 179.488 176.870 -0.159 0.000 1.072 190 L CA 1.562 56.308 54.840 -0.156 0.000 0.758 190 L CB -0.648 41.254 42.059 -0.263 0.000 0.889 190 L HN 0.173 nan 8.230 nan 0.000 0.433 191 K N -0.643 119.577 120.400 -0.299 0.000 2.097 191 K HA -0.094 4.265 4.320 0.065 0.000 0.206 191 K C 2.077 178.520 176.600 -0.260 0.000 1.049 191 K CA 1.623 57.753 56.287 -0.261 0.000 0.933 191 K CB -0.839 31.434 32.500 -0.379 0.000 0.717 191 K HN 0.324 nan 8.250 nan 0.000 0.442 192 T N 1.871 116.183 114.554 -0.405 0.000 2.737 192 T HA -0.068 4.322 4.350 0.065 0.000 0.265 192 T C 1.780 176.344 174.700 -0.226 0.000 1.038 192 T CA 0.866 62.727 62.100 -0.398 0.000 1.144 192 T CB -0.098 68.357 68.868 -0.689 0.000 0.866 192 T HN -0.045 nan 8.240 nan 0.000 0.434 193 L N 0.452 121.561 121.223 -0.190 0.000 2.395 193 L HA 0.293 4.672 4.340 0.065 0.000 0.218 193 L C 1.763 178.597 176.870 -0.061 0.000 1.130 193 L CA 0.908 55.684 54.840 -0.106 0.000 0.826 193 L CB -1.044 40.965 42.059 -0.084 0.000 0.941 193 L HN 0.521 nan 8.230 nan 0.000 0.451 194 G N 0.197 108.962 108.800 -0.059 0.000 2.289 194 G HA2 -0.221 3.778 3.960 0.065 0.000 0.280 194 G HA3 -0.221 3.778 3.960 0.065 0.000 0.280 194 G C 0.171 175.082 174.900 0.019 0.000 1.089 194 G CA -0.160 44.928 45.100 -0.021 0.000 0.939 194 G HN 0.101 nan 8.290 nan 0.000 0.499 195 I N -0.132 120.470 120.570 0.052 0.000 2.474 195 I HA 0.296 4.505 4.170 0.065 0.000 0.287 195 I C 0.837 177.001 176.117 0.079 0.000 1.048 195 I CA -1.127 60.230 61.300 0.094 0.000 1.383 195 I CB 1.258 39.356 38.000 0.164 0.000 1.412 195 I HN 0.189 nan 8.210 nan 0.000 0.531 196 K N 7.314 127.664 120.400 -0.083 0.000 2.368 196 K HA 0.230 4.589 4.320 0.065 0.000 0.282 196 K C -1.121 175.395 176.600 -0.140 0.000 1.035 196 K CA 0.181 56.233 56.287 -0.391 0.000 0.973 196 K CB 0.136 32.074 32.500 -0.936 0.000 0.957 196 K HN 0.472 nan 8.250 nan 0.000 0.474 197 Y N 1.436 121.570 120.300 -0.276 0.000 2.544 197 Y HA 0.584 5.171 4.550 0.062 0.000 0.342 197 Y C -1.563 174.136 175.900 -0.336 0.000 1.062 197 Y CA -1.561 56.489 58.100 -0.084 0.000 1.023 197 Y CB 0.950 39.431 38.460 0.034 0.000 1.308 197 Y HN 0.327 nan 8.280 nan 0.000 0.457 198 F N 2.903 122.958 119.950 0.175 0.000 2.443 198 F HA 0.493 5.059 4.527 0.065 0.000 0.369 198 F C 0.536 176.442 175.800 0.176 0.000 1.090 198 F CA -0.678 57.381 58.000 0.097 0.000 1.129 198 F CB 1.359 40.382 39.000 0.037 0.000 1.367 198 F HN 0.740 nan 8.300 nan 0.000 0.465 199 S N 2.152 118.061 115.700 0.348 0.000 2.626 199 S HA 0.155 4.665 4.470 0.065 0.000 0.257 199 S C 1.509 176.203 174.600 0.156 0.000 1.288 199 S CA -0.721 57.604 58.200 0.210 0.000 0.980 199 S CB 0.726 64.018 63.200 0.153 0.000 0.975 199 S HN 0.481 nan 8.310 nan 0.000 0.577 200 M N 0.916 120.570 119.600 0.090 0.000 2.202 200 M HA -0.066 4.453 4.480 0.065 0.000 0.262 200 M C 2.241 178.587 176.300 0.077 0.000 1.063 200 M CA 1.571 56.915 55.300 0.073 0.000 1.097 200 M CB -2.457 30.168 32.600 0.042 0.000 1.382 200 M HN 0.855 nan 8.290 nan 0.000 0.413 201 T N 0.251 114.851 114.554 0.077 0.000 2.720 201 T HA -0.164 4.225 4.350 0.065 0.000 0.268 201 T C 1.744 176.495 174.700 0.086 0.000 1.037 201 T CA 1.615 63.756 62.100 0.069 0.000 1.144 201 T CB -0.093 68.814 68.868 0.065 0.000 0.864 201 T HN 0.312 nan 8.240 nan 0.000 0.444 202 E N 0.472 120.748 120.200 0.125 0.000 2.072 202 E HA -0.011 4.378 4.350 0.065 0.000 0.190 202 E C 2.345 179.040 176.600 0.158 0.000 0.982 202 E CA 0.399 56.895 56.400 0.160 0.000 0.803 202 E CB -0.540 29.307 29.700 0.245 0.000 0.755 202 E HN 0.245 nan 8.360 nan 0.000 0.453 203 V N 1.731 121.730 119.914 0.142 0.000 2.407 203 V HA -0.246 3.913 4.120 0.065 0.000 0.248 203 V C 1.363 177.486 176.094 0.048 0.000 1.055 203 V CA 1.928 64.276 62.300 0.080 0.000 1.049 203 V CB -0.465 31.399 31.823 0.068 0.000 0.662 203 V HN 0.215 nan 8.190 nan 0.000 0.455 204 D N 0.234 120.666 120.400 0.054 0.000 2.123 204 D HA -0.144 4.535 4.640 0.065 0.000 0.200 204 D C 2.327 178.647 176.300 0.033 0.000 0.976 204 D CA 1.587 55.609 54.000 0.037 0.000 0.831 204 D CB -0.223 40.599 40.800 0.038 0.000 0.974 204 D HN 0.595 nan 8.370 nan 0.000 0.469 205 R N 0.548 121.075 120.500 0.045 0.000 2.075 205 R HA 0.058 4.438 4.340 0.065 0.000 0.226 205 R C 2.130 178.451 176.300 0.035 0.000 1.114 205 R CA 0.880 57.004 56.100 0.039 0.000 0.972 205 R CB -0.562 29.764 30.300 0.044 0.000 0.869 205 R HN 0.145 nan 8.270 nan 0.000 0.437 206 L N 0.285 121.537 121.223 0.048 0.000 2.307 206 L HA 0.301 4.680 4.340 0.065 0.000 0.211 206 L C 0.683 177.548 176.870 -0.008 0.000 1.099 206 L CA 0.408 55.267 54.840 0.032 0.000 0.816 206 L CB -0.382 41.713 42.059 0.060 0.000 0.952 206 L HN 0.630 nan 8.230 nan 0.000 0.455 207 G N 0.386 109.177 108.800 -0.016 0.000 2.721 207 G HA2 -0.241 3.758 3.960 0.065 0.000 0.686 207 G HA3 -0.241 3.758 3.960 0.065 0.000 0.686 207 G C 0.067 174.915 174.900 -0.086 0.000 1.236 207 G CA -0.255 44.813 45.100 -0.053 0.000 0.786 207 G HN 0.013 nan 8.290 nan 0.000 0.616 208 I N 2.208 122.706 120.570 -0.120 0.000 2.530 208 I HA 0.039 4.249 4.170 0.065 0.000 0.257 208 I C 2.518 178.538 176.117 -0.161 0.000 1.179 208 I CA 2.961 64.186 61.300 -0.126 0.000 1.440 208 I CB -0.539 37.392 38.000 -0.116 0.000 1.087 208 I HN 0.905 nan 8.210 nan 0.000 0.440 209 G N -0.267 108.367 108.800 -0.278 0.000 2.404 209 G HA2 -0.302 3.698 3.960 0.065 0.000 0.215 209 G HA3 -0.302 3.698 3.960 0.065 0.000 0.215 209 G C 1.747 176.630 174.900 -0.027 0.000 1.174 209 G CA 0.852 45.825 45.100 -0.211 0.000 0.780 209 G HN 0.280 nan 8.290 nan 0.000 0.537 210 K N 0.205 120.569 120.400 -0.059 0.000 2.155 210 K HA 0.110 4.469 4.320 0.065 0.000 0.203 210 K C 2.504 179.038 176.600 -0.111 0.000 1.052 210 K CA 0.553 56.815 56.287 -0.041 0.000 0.948 210 K CB -0.496 31.994 32.500 -0.018 0.000 0.728 210 K HN 0.168 nan 8.250 nan 0.000 0.448 211 V N 0.664 120.459 119.914 -0.199 0.000 2.295 211 V HA -0.264 3.896 4.120 0.065 0.000 0.246 211 V C 2.275 178.073 176.094 -0.493 0.000 1.049 211 V CA 1.626 63.605 62.300 -0.536 0.000 1.024 211 V CB -0.410 31.146 31.823 -0.445 0.000 0.648 211 V HN 0.333 nan 8.190 nan 0.000 0.447 212 M N -0.561 118.940 119.600 -0.165 0.000 2.229 212 M HA -0.129 4.391 4.480 0.065 0.000 0.264 212 M C 2.155 178.422 176.300 -0.055 0.000 1.063 212 M CA 1.492 56.749 55.300 -0.072 0.000 1.114 212 M CB -1.172 31.483 32.600 0.091 0.000 1.387 212 M HN 0.539 nan 8.290 nan 0.000 0.420 213 E N 0.375 120.562 120.200 -0.022 0.000 2.106 213 E HA -0.184 4.205 4.350 0.065 0.000 0.192 213 E C 1.685 178.290 176.600 0.007 0.000 0.984 213 E CA 1.110 57.512 56.400 0.003 0.000 0.806 213 E CB 0.147 29.860 29.700 0.022 0.000 0.750 213 E HN 0.561 nan 8.360 nan 0.000 0.458 214 E N -0.327 119.859 120.200 -0.023 0.000 2.107 214 E HA -0.126 4.263 4.350 0.065 0.000 0.191 214 E C 2.225 178.913 176.600 0.146 0.000 0.982 214 E CA 1.552 57.999 56.400 0.078 0.000 0.809 214 E CB -0.000 29.796 29.700 0.161 0.000 0.756 214 E HN 0.398 nan 8.360 nan 0.000 0.459 215 T N -0.515 114.038 114.554 -0.000 0.000 2.904 215 T HA -0.047 4.342 4.350 0.065 0.000 0.267 215 T C 1.972 176.769 174.700 0.162 0.000 1.059 215 T CA 0.557 62.741 62.100 0.140 0.000 1.137 215 T CB -0.195 68.687 68.868 0.022 0.000 0.879 215 T HN 0.039 nan 8.240 nan 0.000 0.467 216 L N 1.714 122.982 121.223 0.074 0.000 2.131 216 L HA 0.021 4.401 4.340 0.065 0.000 0.206 216 L C 3.264 180.179 176.870 0.075 0.000 1.087 216 L CA 1.362 56.237 54.840 0.060 0.000 0.767 216 L CB -0.579 41.485 42.059 0.008 0.000 0.917 216 L HN 0.504 nan 8.230 nan 0.000 0.441 217 S N -0.853 114.901 115.700 0.090 0.000 2.402 217 S HA -0.264 4.246 4.470 0.065 0.000 0.229 217 S C 2.047 176.715 174.600 0.112 0.000 1.021 217 S CA 0.779 59.027 58.200 0.081 0.000 0.974 217 S CB -0.720 62.528 63.200 0.081 0.000 0.800 217 S HN 0.483 nan 8.310 nan 0.000 0.484 218 Y N 1.750 122.079 120.300 0.049 0.000 2.242 218 Y HA 0.143 4.733 4.550 0.067 0.000 0.291 218 Y C 1.854 177.774 175.900 0.033 0.000 1.137 218 Y CA 1.441 59.572 58.100 0.050 0.000 1.181 218 Y CB -0.151 38.363 38.460 0.090 0.000 0.989 218 Y HN 0.245 nan 8.280 nan 0.000 0.527 219 L N -0.942 120.351 121.223 0.118 0.000 2.253 219 L HA 0.019 4.398 4.340 0.065 0.000 0.205 219 L C 1.377 178.233 176.870 -0.023 0.000 1.078 219 L CA 0.407 55.261 54.840 0.024 0.000 0.805 219 L CB -0.001 42.131 42.059 0.122 0.000 0.963 219 L HN 0.127 nan 8.230 nan 0.000 0.459 220 L N -0.720 120.504 121.223 0.001 0.000 2.741 220 L HA 0.245 4.625 4.340 0.065 0.000 0.237 220 L C 1.964 178.821 176.870 -0.022 0.000 1.178 220 L CA -0.099 54.733 54.840 -0.013 0.000 0.973 220 L CB -0.226 41.830 42.059 -0.006 0.000 1.255 220 L HN 0.149 nan 8.230 nan 0.000 0.498 221 G N 0.601 109.381 108.800 -0.034 0.000 2.616 221 G HA2 -0.177 3.822 3.960 0.065 0.000 0.215 221 G HA3 -0.177 3.822 3.960 0.065 0.000 0.215 221 G C 1.595 176.472 174.900 -0.039 0.000 1.284 221 G CA 0.280 45.361 45.100 -0.033 0.000 0.823 221 G HN 0.188 nan 8.290 nan 0.000 0.569 222 R N -0.083 120.382 120.500 -0.058 0.000 2.097 222 R HA -0.021 4.358 4.340 0.065 0.000 0.236 222 R C 0.153 176.430 176.300 -0.037 0.000 1.135 222 R CA 1.247 57.317 56.100 -0.049 0.000 0.934 222 R CB -0.163 30.099 30.300 -0.063 0.000 0.846 222 R HN 0.202 nan 8.270 nan 0.000 0.431 223 K N 0.739 121.116 120.400 -0.039 0.000 2.469 223 K HA 0.320 4.679 4.320 0.065 0.000 0.254 223 K C -0.900 175.685 176.600 -0.024 0.000 0.939 223 K CA -1.010 55.260 56.287 -0.027 0.000 0.812 223 K CB 1.883 34.368 32.500 -0.024 0.000 1.301 223 K HN -0.234 nan 8.250 nan 0.000 0.433 224 K N 1.756 122.145 120.400 -0.018 0.000 2.168 224 K HA 0.369 4.728 4.320 0.065 0.000 0.258 224 K C 0.211 176.804 176.600 -0.011 0.000 1.010 224 K CA -0.187 56.090 56.287 -0.016 0.000 0.929 224 K CB 0.555 33.046 32.500 -0.016 0.000 0.998 224 K HN 0.748 nan 8.250 nan 0.000 0.479 225 R N -0.404 120.089 120.500 -0.011 0.000 2.825 225 R HA 0.314 4.693 4.340 0.065 0.000 0.274 225 R C -3.130 173.160 176.300 -0.016 0.000 1.026 225 R CA -1.756 54.340 56.100 -0.006 0.000 0.867 225 R CB 0.053 30.349 30.300 -0.006 0.000 1.268 225 R HN 0.272 nan 8.270 nan 0.000 0.491 226 P HA 0.038 nan 4.420 nan 0.000 0.264 226 P C -0.566 176.730 177.300 -0.007 0.000 1.183 226 P CA 0.057 63.121 63.100 -0.059 0.000 0.763 226 P CB 0.323 31.928 31.700 -0.158 0.000 0.807 227 I N 3.230 123.824 120.570 0.040 0.000 2.378 227 I HA 0.222 4.431 4.170 0.065 0.000 0.291 227 I C 0.074 176.297 176.117 0.176 0.000 0.992 227 I CA -0.453 60.895 61.300 0.080 0.000 1.154 227 I CB 1.071 39.091 38.000 0.034 0.000 1.315 227 I HN 0.437 nan 8.210 nan 0.000 0.448 228 H N 6.236 125.384 119.070 0.131 0.000 2.595 228 H HA 0.468 5.063 4.556 0.066 0.000 0.313 228 H C -1.057 174.357 175.328 0.145 0.000 1.023 228 H CA -0.589 55.584 56.048 0.207 0.000 1.218 228 H CB 1.240 31.163 29.762 0.269 0.000 1.403 228 H HN 0.434 nan 8.280 nan 0.000 0.477 229 L N 4.618 125.765 121.223 -0.127 0.000 2.257 229 L HA 0.385 4.764 4.340 0.065 0.000 0.290 229 L C -0.548 176.282 176.870 -0.066 0.000 1.044 229 L CA 0.105 54.929 54.840 -0.027 0.000 0.810 229 L CB 1.121 43.162 42.059 -0.029 0.000 1.193 229 L HN 0.539 nan 8.230 nan 0.000 0.425 230 S N 5.395 121.125 115.700 0.050 0.000 2.420 230 S HA 0.465 4.975 4.470 0.065 0.000 0.313 230 S C -0.926 173.581 174.600 -0.156 0.000 1.079 230 S CA -0.423 57.751 58.200 -0.042 0.000 1.104 230 S CB -0.085 62.987 63.200 -0.214 0.000 0.969 230 S HN 0.451 nan 8.310 nan 0.000 0.471 231 F N 5.036 124.841 119.950 -0.242 0.000 2.361 231 F HA 0.382 4.944 4.527 0.058 0.000 0.364 231 F C -0.062 175.551 175.800 -0.311 0.000 1.117 231 F CA -1.285 56.578 58.000 -0.229 0.000 1.071 231 F CB 0.873 39.780 39.000 -0.154 0.000 1.188 231 F HN 0.438 nan 8.300 nan 0.000 0.464 232 D N 5.190 125.410 120.400 -0.301 0.000 2.280 232 D HA 0.105 4.784 4.640 0.065 0.000 0.243 232 D C 1.122 177.436 176.300 0.024 0.000 1.129 232 D CA 0.034 53.908 54.000 -0.210 0.000 0.848 232 D CB 1.845 42.564 40.800 -0.135 0.000 1.107 232 D HN 0.439 nan 8.370 nan 0.000 0.471 233 V N 3.708 123.742 119.914 0.200 0.000 2.546 233 V HA -0.300 3.859 4.120 0.065 0.000 0.254 233 V C 1.740 177.944 176.094 0.183 0.000 1.076 233 V CA 2.279 64.753 62.300 0.291 0.000 1.087 233 V CB -0.641 31.283 31.823 0.168 0.000 0.674 233 V HN 0.681 nan 8.190 nan 0.000 0.470 234 D N 0.221 120.681 120.400 0.100 0.000 2.378 234 D HA 0.004 4.684 4.640 0.065 0.000 0.227 234 D C 1.896 178.199 176.300 0.006 0.000 1.012 234 D CA 0.949 54.998 54.000 0.080 0.000 0.905 234 D CB -0.408 40.464 40.800 0.119 0.000 0.895 234 D HN 0.333 nan 8.370 nan 0.000 0.532 235 G N 0.045 108.809 108.800 -0.061 0.000 2.448 235 G HA2 0.014 4.013 3.960 0.065 0.000 0.218 235 G HA3 0.014 4.013 3.960 0.065 0.000 0.218 235 G C 0.739 175.617 174.900 -0.036 0.000 1.135 235 G CA 0.070 45.086 45.100 -0.140 0.000 0.784 235 G HN 0.285 nan 8.290 nan 0.000 0.543 236 L N 0.469 121.734 121.223 0.071 0.000 2.379 236 L HA 0.281 4.660 4.340 0.065 0.000 0.269 236 L C 0.189 177.173 176.870 0.190 0.000 1.084 236 L CA -0.913 54.021 54.840 0.157 0.000 0.802 236 L CB 1.063 43.262 42.059 0.233 0.000 1.175 236 L HN 0.062 nan 8.230 nan 0.000 0.448 237 D N 2.105 122.666 120.400 0.268 0.000 2.472 237 D HA 0.000 4.680 4.640 0.065 0.000 0.237 237 D C -1.774 174.640 176.300 0.189 0.000 1.141 237 D CA -1.076 53.062 54.000 0.229 0.000 0.875 237 D CB 1.806 42.776 40.800 0.283 0.000 1.192 237 D HN 0.257 nan 8.370 nan 0.000 0.450 238 P HA -0.125 nan 4.420 nan 0.000 0.223 238 P C 1.100 178.383 177.300 -0.028 0.000 1.144 238 P CA 0.938 64.066 63.100 0.046 0.000 0.783 238 P CB 0.092 31.809 31.700 0.029 0.000 0.771 239 S N -2.912 112.696 115.700 -0.153 0.000 2.561 239 S HA 0.025 4.535 4.470 0.065 0.000 0.225 239 S C 1.201 175.486 174.600 -0.526 0.000 0.977 239 S CA 0.548 58.516 58.200 -0.387 0.000 0.926 239 S CB -1.003 61.843 63.200 -0.590 0.000 0.769 239 S HN 0.048 nan 8.310 nan 0.000 0.533 240 F N 1.996 121.997 119.950 0.085 0.000 2.667 240 F HA 0.278 4.816 4.527 0.018 0.000 0.288 240 F C 1.224 177.095 175.800 0.117 0.000 1.086 240 F CA 0.291 58.365 58.000 0.124 0.000 1.297 240 F CB 0.292 39.410 39.000 0.197 0.000 1.059 240 F HN 0.303 nan 8.300 nan 0.000 0.624 241 T N -1.859 112.846 114.554 0.252 0.000 3.658 241 T HA 0.261 4.650 4.350 0.065 0.000 0.245 241 T C -2.097 172.675 174.700 0.119 0.000 1.292 241 T CA -1.462 60.745 62.100 0.179 0.000 1.598 241 T CB 0.768 69.753 68.868 0.195 0.000 0.861 241 T HN -0.139 nan 8.240 nan 0.000 0.663 242 P HA 0.076 nan 4.420 nan 0.000 0.221 242 P C 0.837 178.172 177.300 0.058 0.000 1.150 242 P CA 0.462 63.595 63.100 0.055 0.000 0.800 242 P CB -0.058 31.658 31.700 0.026 0.000 0.787 243 A N 0.925 123.782 122.820 0.062 0.000 3.077 243 A HA 0.386 4.746 4.320 0.065 0.000 0.255 243 A C 0.425 178.049 177.584 0.068 0.000 1.728 243 A CA 0.048 52.119 52.037 0.057 0.000 1.383 243 A CB -1.337 17.693 19.000 0.050 0.000 1.097 243 A HN 0.315 nan 8.150 nan 0.000 0.634 244 T N -3.834 110.765 114.554 0.075 0.000 2.896 244 T HA 0.566 4.955 4.350 0.065 0.000 0.297 244 T C 1.080 175.836 174.700 0.093 0.000 1.108 244 T CA 0.017 62.170 62.100 0.089 0.000 1.004 244 T CB 1.521 70.452 68.868 0.104 0.000 1.159 244 T HN 0.377 nan 8.240 nan 0.000 0.499 245 G N 0.320 109.185 108.800 0.108 0.000 2.471 245 G HA2 0.208 4.207 3.960 0.065 0.000 0.219 245 G HA3 0.208 4.207 3.960 0.065 0.000 0.219 245 G C 0.426 175.399 174.900 0.122 0.000 1.125 245 G CA 0.433 45.603 45.100 0.116 0.000 0.775 245 G HN 0.858 nan 8.290 nan 0.000 0.548 246 T N 2.153 116.791 114.554 0.140 0.000 3.428 246 T HA 0.349 4.738 4.350 0.065 0.000 0.301 246 T C -2.906 171.917 174.700 0.204 0.000 1.323 246 T CA -0.903 61.287 62.100 0.150 0.000 1.647 246 T CB 2.421 71.345 68.868 0.094 0.000 0.871 246 T HN 0.048 nan 8.240 nan 0.000 0.627 247 P HA 0.536 nan 4.420 nan 0.000 0.279 247 P C -0.820 176.541 177.300 0.101 0.000 1.239 247 P CA -0.413 62.755 63.100 0.113 0.000 0.789 247 P CB 1.524 33.273 31.700 0.083 0.000 0.933 248 V N 2.986 122.943 119.914 0.072 0.000 2.686 248 V HA 0.213 4.372 4.120 0.065 0.000 0.306 248 V C 0.727 176.842 176.094 0.034 0.000 1.065 248 V CA -1.024 61.306 62.300 0.050 0.000 0.894 248 V CB 1.944 33.785 31.823 0.029 0.000 1.004 248 V HN 0.538 nan 8.190 nan 0.000 0.424 249 V N 1.531 121.463 119.914 0.031 0.000 3.237 249 V HA 0.733 4.892 4.120 0.065 0.000 0.305 249 V C 1.238 177.349 176.094 0.029 0.000 1.096 249 V CA 0.689 63.006 62.300 0.029 0.000 1.130 249 V CB 0.515 32.351 31.823 0.021 0.000 1.048 249 V HN 2.088 nan 8.190 nan 0.000 0.484 250 G N 1.269 110.093 108.800 0.039 0.000 2.160 250 G HA2 -0.037 3.963 3.960 0.065 0.000 0.244 250 G HA3 -0.037 3.963 3.960 0.065 0.000 0.244 250 G C 0.488 175.420 174.900 0.053 0.000 1.022 250 G CA 0.234 45.360 45.100 0.044 0.000 0.741 250 G HN 1.820 nan 8.290 nan 0.000 0.508 251 G N -1.080 107.764 108.800 0.073 0.000 2.543 251 G HA2 0.641 4.641 3.960 0.065 0.000 0.290 251 G HA3 0.641 4.641 3.960 0.065 0.000 0.290 251 G C 0.551 175.515 174.900 0.107 0.000 1.310 251 G CA -0.994 44.153 45.100 0.077 0.000 1.025 251 G HN 0.734 nan 8.290 nan 0.000 0.502 252 L N 0.441 121.714 121.223 0.082 0.000 2.525 252 L HA 0.113 4.493 4.340 0.065 0.000 0.278 252 L C 1.191 178.112 176.870 0.084 0.000 1.218 252 L CA -0.101 54.779 54.840 0.066 0.000 0.878 252 L CB 0.128 42.209 42.059 0.036 0.000 1.127 252 L HN 0.372 nan 8.230 nan 0.000 0.492 253 T N 1.007 115.577 114.554 0.026 0.000 2.766 253 T HA -0.031 4.358 4.350 0.065 0.000 0.295 253 T C 0.776 175.223 174.700 -0.422 0.000 1.024 253 T CA -0.138 61.901 62.100 -0.102 0.000 1.018 253 T CB 0.614 69.472 68.868 -0.018 0.000 1.002 253 T HN 0.499 nan 8.240 nan 0.000 0.532 254 Y N 1.656 121.212 120.300 -1.240 0.000 2.081 254 Y HA -0.231 4.347 4.550 0.047 0.000 0.280 254 Y C 2.619 178.298 175.900 -0.369 0.000 1.163 254 Y CA 1.731 59.275 58.100 -0.928 0.000 1.135 254 Y CB -0.100 37.783 38.460 -0.961 0.000 0.970 254 Y HN 0.502 nan 8.280 nan 0.000 0.498 255 R N 0.115 120.540 120.500 -0.125 0.000 2.091 255 R HA -0.193 4.186 4.340 0.065 0.000 0.238 255 R C 2.185 178.448 176.300 -0.062 0.000 1.136 255 R CA 1.964 58.032 56.100 -0.054 0.000 0.959 255 R CB -0.354 29.953 30.300 0.011 0.000 0.856 255 R HN 0.514 nan 8.270 nan 0.000 0.437 256 E N -0.556 119.605 120.200 -0.064 0.000 2.150 256 E HA -0.110 4.279 4.350 0.065 0.000 0.193 256 E C 2.066 178.681 176.600 0.025 0.000 0.985 256 E CA 0.955 57.354 56.400 -0.001 0.000 0.814 256 E CB -0.098 29.598 29.700 -0.006 0.000 0.752 256 E HN 0.512 nan 8.360 nan 0.000 0.466 257 G N 1.185 109.955 108.800 -0.050 0.000 2.402 257 G HA2 -0.216 3.784 3.960 0.065 0.000 0.216 257 G HA3 -0.216 3.784 3.960 0.065 0.000 0.216 257 G C 1.555 176.419 174.900 -0.061 0.000 1.162 257 G CA 0.317 45.421 45.100 0.007 0.000 0.777 257 G HN 0.090 nan 8.290 nan 0.000 0.539 258 L N -1.065 120.056 121.223 -0.169 0.000 2.093 258 L HA -0.030 4.350 4.340 0.065 0.000 0.208 258 L C 2.564 179.407 176.870 -0.044 0.000 1.085 258 L CA 1.000 55.748 54.840 -0.154 0.000 0.755 258 L CB -0.460 41.487 42.059 -0.188 0.000 0.904 258 L HN 0.271 nan 8.230 nan 0.000 0.435 259 Y N 1.013 121.261 120.300 -0.086 0.000 2.114 259 Y HA -0.273 4.323 4.550 0.077 0.000 0.284 259 Y C 2.462 178.337 175.900 -0.041 0.000 1.143 259 Y CA 1.488 59.556 58.100 -0.053 0.000 1.135 259 Y CB -0.248 38.183 38.460 -0.048 0.000 0.980 259 Y HN -0.036 nan 8.280 nan 0.000 0.499 260 I N -0.187 120.397 120.570 0.025 0.000 2.087 260 I HA -0.463 3.746 4.170 0.065 0.000 0.240 260 I C 2.421 178.476 176.117 -0.104 0.000 1.054 260 I CA 2.487 63.770 61.300 -0.030 0.000 1.311 260 I CB -0.863 37.180 38.000 0.072 0.000 1.024 260 I HN 0.423 nan 8.210 nan 0.000 0.402 261 T N -2.020 112.488 114.554 -0.076 0.000 2.867 261 T HA -0.139 4.250 4.350 0.065 0.000 0.268 261 T C 1.584 176.206 174.700 -0.130 0.000 1.057 261 T CA 1.146 63.178 62.100 -0.112 0.000 1.136 261 T CB -0.432 68.343 68.868 -0.154 0.000 0.874 261 T HN 0.437 nan 8.240 nan 0.000 0.466 262 E N 0.798 120.904 120.200 -0.157 0.000 2.152 262 E HA -0.082 4.308 4.350 0.065 0.000 0.192 262 E C 2.419 178.936 176.600 -0.138 0.000 0.983 262 E CA 0.780 57.110 56.400 -0.116 0.000 0.818 262 E CB 0.004 29.628 29.700 -0.127 0.000 0.758 262 E HN 0.469 nan 8.360 nan 0.000 0.467 263 E N 0.571 120.583 120.200 -0.312 0.000 2.152 263 E HA -0.104 4.285 4.350 0.065 0.000 0.192 263 E C 2.077 178.570 176.600 -0.178 0.000 0.983 263 E CA 0.495 56.708 56.400 -0.313 0.000 0.818 263 E CB 0.068 29.476 29.700 -0.487 0.000 0.758 263 E HN 0.245 nan 8.360 nan 0.000 0.467 264 I N 0.616 121.103 120.570 -0.138 0.000 2.315 264 I HA -0.244 3.965 4.170 0.065 0.000 0.248 264 I C 2.384 178.443 176.117 -0.096 0.000 1.117 264 I CA 0.919 62.159 61.300 -0.100 0.000 1.404 264 I CB -1.199 36.752 38.000 -0.081 0.000 1.071 264 I HN 0.115 nan 8.210 nan 0.000 0.419 265 Y N 2.662 122.854 120.300 -0.181 0.000 2.145 265 Y HA -0.253 4.335 4.550 0.064 0.000 0.286 265 Y C 2.445 178.275 175.900 -0.117 0.000 1.145 265 Y CA 1.828 59.826 58.100 -0.171 0.000 1.148 265 Y CB -0.485 37.867 38.460 -0.179 0.000 0.981 265 Y HN 0.038 nan 8.280 nan 0.000 0.507 266 K N -0.269 119.895 120.400 -0.395 0.000 2.281 266 K HA -0.155 4.204 4.320 0.065 0.000 0.203 266 K C 2.025 178.432 176.600 -0.321 0.000 1.046 266 K CA 1.768 57.800 56.287 -0.425 0.000 0.938 266 K CB -0.430 31.960 32.500 -0.184 0.000 0.737 266 K HN 0.622 nan 8.250 nan 0.000 0.458 267 T N -2.533 111.878 114.554 -0.238 0.000 2.962 267 T HA -0.029 4.360 4.350 0.065 0.000 0.270 267 T C 1.649 176.242 174.700 -0.177 0.000 1.088 267 T CA 0.879 62.882 62.100 -0.163 0.000 1.127 267 T CB -0.395 68.407 68.868 -0.110 0.000 0.883 267 T HN 0.360 nan 8.240 nan 0.000 0.493 268 G N 1.143 109.790 108.800 -0.256 0.000 2.155 268 G HA2 -0.225 3.774 3.960 0.065 0.000 0.257 268 G HA3 -0.225 3.774 3.960 0.065 0.000 0.257 268 G C 0.498 175.329 174.900 -0.115 0.000 0.983 268 G CA 0.482 45.452 45.100 -0.217 0.000 0.676 268 G HN 0.606 nan 8.290 nan 0.000 0.528 269 L N -0.517 120.647 121.223 -0.098 0.000 2.857 269 L HA 0.415 4.794 4.340 0.065 0.000 0.249 269 L C 1.110 177.956 176.870 -0.039 0.000 1.172 269 L CA -0.684 54.121 54.840 -0.058 0.000 0.980 269 L CB 0.295 42.325 42.059 -0.047 0.000 1.299 269 L HN 0.261 nan 8.230 nan 0.000 0.535 270 L N -0.264 120.931 121.223 -0.047 0.000 2.499 270 L HA 0.032 4.411 4.340 0.065 0.000 0.273 270 L C 0.869 177.741 176.870 0.003 0.000 1.195 270 L CA 1.156 55.975 54.840 -0.035 0.000 0.882 270 L CB 1.082 43.091 42.059 -0.084 0.000 1.133 270 L HN 0.001 nan 8.230 nan 0.000 0.483 271 S N 2.194 117.914 115.700 0.035 0.000 2.653 271 S HA 0.477 4.986 4.470 0.065 0.000 0.259 271 S C 0.281 174.833 174.600 -0.080 0.000 1.076 271 S CA 0.198 58.420 58.200 0.038 0.000 1.051 271 S CB 0.939 64.218 63.200 0.132 0.000 0.994 271 S HN 0.898 nan 8.310 nan 0.000 0.552 272 G N 0.980 109.738 108.800 -0.070 0.000 2.746 272 G HA2 0.665 4.664 3.960 0.065 0.000 0.297 272 G HA3 0.665 4.664 3.960 0.065 0.000 0.297 272 G C -2.028 172.642 174.900 -0.383 0.000 1.426 272 G CA -0.377 44.562 45.100 -0.268 0.000 0.989 272 G HN 0.185 nan 8.290 nan 0.000 0.520 273 L N 1.415 122.472 121.223 -0.278 0.000 2.422 273 L HA 0.587 4.966 4.340 0.065 0.000 0.264 273 L C -1.542 175.257 176.870 -0.118 0.000 0.984 273 L CA -0.922 53.784 54.840 -0.224 0.000 0.819 273 L CB 2.565 44.570 42.059 -0.090 0.000 1.330 273 L HN 0.433 nan 8.230 nan 0.000 0.410 274 D N 5.327 125.678 120.400 -0.080 0.000 2.649 274 D HA 0.435 5.114 4.640 0.065 0.000 0.249 274 D C -0.548 175.745 176.300 -0.011 0.000 1.112 274 D CA -0.219 53.788 54.000 0.011 0.000 0.850 274 D CB 2.948 43.802 40.800 0.090 0.000 1.399 274 D HN 0.205 nan 8.370 nan 0.000 0.503 275 I N 3.314 123.876 120.570 -0.013 0.000 2.460 275 I HA 0.230 4.439 4.170 0.065 0.000 0.277 275 I C -0.089 176.012 176.117 -0.027 0.000 1.057 275 I CA -0.392 60.888 61.300 -0.033 0.000 1.179 275 I CB 0.296 38.264 38.000 -0.053 0.000 1.329 275 I HN 0.162 nan 8.210 nan 0.000 0.478 276 M N 3.851 123.402 119.600 -0.081 0.000 2.753 276 M HA 0.434 4.953 4.480 0.065 0.000 0.299 276 M C 0.911 177.175 176.300 -0.059 0.000 1.219 276 M CA -0.410 54.817 55.300 -0.121 0.000 0.900 276 M CB 0.642 33.004 32.600 -0.397 0.000 1.628 276 M HN 0.288 nan 8.290 nan 0.000 0.502 277 E N -0.931 119.262 120.200 -0.011 0.000 2.722 277 E HA -0.133 4.256 4.350 0.065 0.000 0.265 277 E C -0.887 175.753 176.600 0.066 0.000 1.081 277 E CA 0.325 56.755 56.400 0.051 0.000 0.781 277 E CB -2.261 27.471 29.700 0.053 0.000 1.372 277 E HN 0.490 nan 8.360 nan 0.000 0.423 278 V N 1.335 121.282 119.914 0.056 0.000 2.461 278 V HA 0.249 4.408 4.120 0.065 0.000 0.275 278 V C 0.734 176.863 176.094 0.057 0.000 1.047 278 V CA -0.013 62.322 62.300 0.058 0.000 0.955 278 V CB 1.233 33.083 31.823 0.046 0.000 0.988 278 V HN 0.237 nan 8.190 nan 0.000 0.471 279 N N 6.096 124.830 118.700 0.057 0.000 2.648 279 N HA 0.330 5.109 4.740 0.065 0.000 0.261 279 N C -1.882 173.654 175.510 0.043 0.000 1.138 279 N CA -1.388 51.691 53.050 0.049 0.000 0.804 279 N CB 2.266 40.785 38.487 0.053 0.000 1.237 279 N HN 0.330 nan 8.380 nan 0.000 0.532 280 P HA -0.172 nan 4.420 nan 0.000 0.218 280 P C 1.142 178.458 177.300 0.027 0.000 1.148 280 P CA 1.179 64.298 63.100 0.032 0.000 0.822 280 P CB 0.147 31.864 31.700 0.029 0.000 0.784 281 S N -0.852 114.863 115.700 0.025 0.000 2.595 281 S HA -0.017 4.493 4.470 0.065 0.000 0.235 281 S C 1.700 176.313 174.600 0.022 0.000 0.974 281 S CA 0.477 58.689 58.200 0.021 0.000 0.942 281 S CB -1.268 61.942 63.200 0.017 0.000 0.766 281 S HN 0.148 nan 8.310 nan 0.000 0.536 282 L N 0.840 122.080 121.223 0.028 0.000 2.640 282 L HA 0.369 4.748 4.340 0.065 0.000 0.230 282 L C 1.306 178.194 176.870 0.030 0.000 1.123 282 L CA -0.199 54.659 54.840 0.030 0.000 0.900 282 L CB -0.417 41.665 42.059 0.039 0.000 1.146 282 L HN 0.385 nan 8.230 nan 0.000 0.484 283 G N 0.298 109.114 108.800 0.028 0.000 2.403 283 G HA2 0.087 4.086 3.960 0.065 0.000 0.259 283 G HA3 0.087 4.086 3.960 0.065 0.000 0.259 283 G C 0.724 175.635 174.900 0.018 0.000 1.244 283 G CA -0.278 44.836 45.100 0.025 0.000 0.849 283 G HN 0.049 nan 8.290 nan 0.000 0.532 284 K N 0.555 120.963 120.400 0.014 0.000 2.002 284 K HA -0.078 4.281 4.320 0.065 0.000 0.209 284 K C 1.343 177.947 176.600 0.008 0.000 1.048 284 K CA 1.705 57.998 56.287 0.010 0.000 0.930 284 K CB -0.135 32.368 32.500 0.005 0.000 0.714 284 K HN 0.636 nan 8.250 nan 0.000 0.438 285 T N -3.378 111.180 114.554 0.007 0.000 2.926 285 T HA 0.329 4.718 4.350 0.065 0.000 0.289 285 T C -2.357 172.348 174.700 0.009 0.000 1.054 285 T CA -1.894 60.209 62.100 0.006 0.000 1.015 285 T CB 1.673 70.542 68.868 0.002 0.000 1.167 285 T HN -0.176 nan 8.240 nan 0.000 0.526 286 P HA -0.054 nan 4.420 nan 0.000 0.222 286 P C 1.141 178.448 177.300 0.011 0.000 1.147 286 P CA 1.043 64.149 63.100 0.010 0.000 0.790 286 P CB 0.033 31.737 31.700 0.007 0.000 0.780 287 E N -0.252 119.953 120.200 0.008 0.000 2.230 287 E HA -0.103 4.286 4.350 0.065 0.000 0.192 287 E C 1.666 178.274 176.600 0.013 0.000 0.987 287 E CA 0.952 57.357 56.400 0.008 0.000 0.841 287 E CB -1.220 28.481 29.700 0.002 0.000 0.783 287 E HN 0.194 nan 8.360 nan 0.000 0.481 288 E N 0.646 120.853 120.200 0.012 0.000 2.150 288 E HA -0.090 4.300 4.350 0.065 0.000 0.193 288 E C 1.945 178.562 176.600 0.029 0.000 0.985 288 E CA 1.266 57.676 56.400 0.017 0.000 0.814 288 E CB 0.146 29.854 29.700 0.013 0.000 0.752 288 E HN 0.231 nan 8.360 nan 0.000 0.466 289 V N 0.792 120.721 119.914 0.026 0.000 2.407 289 V HA -0.160 3.999 4.120 0.065 0.000 0.245 289 V C 2.283 178.398 176.094 0.035 0.000 1.041 289 V CA 1.762 64.081 62.300 0.031 0.000 1.040 289 V CB -0.472 31.366 31.823 0.025 0.000 0.671 289 V HN 0.241 nan 8.190 nan 0.000 0.455 290 T N -0.452 114.120 114.554 0.029 0.000 2.867 290 T HA -0.173 4.217 4.350 0.065 0.000 0.268 290 T C 2.051 176.777 174.700 0.044 0.000 1.057 290 T CA 1.412 63.530 62.100 0.031 0.000 1.136 290 T CB -0.187 68.694 68.868 0.022 0.000 0.874 290 T HN 0.345 nan 8.240 nan 0.000 0.466 291 R N 0.508 121.037 120.500 0.048 0.000 2.075 291 R HA -0.082 4.297 4.340 0.065 0.000 0.232 291 R C 2.306 178.671 176.300 0.108 0.000 1.126 291 R CA 1.551 57.695 56.100 0.073 0.000 0.963 291 R CB -0.394 29.942 30.300 0.059 0.000 0.858 291 R HN 0.271 nan 8.270 nan 0.000 0.435 292 T N 0.354 114.962 114.554 0.090 0.000 2.821 292 T HA -0.064 4.325 4.350 0.065 0.000 0.267 292 T C 1.799 176.546 174.700 0.080 0.000 1.046 292 T CA 1.263 63.422 62.100 0.099 0.000 1.139 292 T CB -0.028 68.888 68.868 0.080 0.000 0.871 292 T HN 0.026 nan 8.240 nan 0.000 0.454 293 V N 2.349 122.299 119.914 0.060 0.000 2.379 293 V HA -0.110 4.050 4.120 0.065 0.000 0.245 293 V C 2.338 178.456 176.094 0.041 0.000 1.044 293 V CA 1.357 63.681 62.300 0.041 0.000 1.036 293 V CB -0.557 31.286 31.823 0.033 0.000 0.664 293 V HN 0.404 nan 8.190 nan 0.000 0.453 294 N N 0.113 118.848 118.700 0.059 0.000 2.188 294 N HA -0.117 4.662 4.740 0.065 0.000 0.184 294 N C 1.868 177.437 175.510 0.098 0.000 1.018 294 N CA 1.749 54.840 53.050 0.068 0.000 0.858 294 N CB -0.585 37.947 38.487 0.074 0.000 0.989 294 N HN 0.417 nan 8.380 nan 0.000 0.426 295 T N 0.383 115.023 114.554 0.143 0.000 2.867 295 T HA 0.030 4.419 4.350 0.065 0.000 0.268 295 T C 1.891 176.576 174.700 -0.024 0.000 1.057 295 T CA 1.092 63.292 62.100 0.167 0.000 1.136 295 T CB -0.169 68.859 68.868 0.268 0.000 0.874 295 T HN 0.315 nan 8.240 nan 0.000 0.466 296 A N 0.802 123.606 122.820 -0.026 0.000 1.929 296 A HA 0.042 4.401 4.320 0.065 0.000 0.216 296 A C 2.513 180.025 177.584 -0.121 0.000 1.176 296 A CA 0.919 52.890 52.037 -0.111 0.000 0.628 296 A CB -0.739 18.229 19.000 -0.054 0.000 0.816 296 A HN 0.351 nan 8.150 nan 0.000 0.444 297 V N -0.171 119.710 119.914 -0.055 0.000 2.379 297 V HA -0.176 3.984 4.120 0.065 0.000 0.245 297 V C 3.041 179.099 176.094 -0.059 0.000 1.044 297 V CA 1.694 63.968 62.300 -0.043 0.000 1.036 297 V CB -1.093 30.724 31.823 -0.010 0.000 0.664 297 V HN 0.586 nan 8.190 nan 0.000 0.453 298 A N 0.061 122.851 122.820 -0.051 0.000 1.908 298 A HA -0.183 4.176 4.320 0.065 0.000 0.218 298 A C 2.206 179.692 177.584 -0.163 0.000 1.181 298 A CA 1.748 53.745 52.037 -0.067 0.000 0.627 298 A CB -0.481 18.513 19.000 -0.010 0.000 0.818 298 A HN 0.394 nan 8.150 nan 0.000 0.445 299 I N -0.022 120.400 120.570 -0.246 0.000 2.142 299 I HA -0.204 4.005 4.170 0.065 0.000 0.240 299 I C 2.564 178.504 176.117 -0.294 0.000 1.078 299 I CA 2.210 63.296 61.300 -0.358 0.000 1.343 299 I CB -1.625 36.019 38.000 -0.593 0.000 1.046 299 I HN 0.293 nan 8.210 nan 0.000 0.405 300 T N 1.764 116.186 114.554 -0.221 0.000 2.720 300 T HA -0.153 4.236 4.350 0.065 0.000 0.268 300 T C 2.080 176.775 174.700 -0.008 0.000 1.037 300 T CA 1.124 63.162 62.100 -0.102 0.000 1.144 300 T CB -0.363 68.503 68.868 -0.003 0.000 0.864 300 T HN 0.247 nan 8.240 nan 0.000 0.444 301 L N 0.622 121.832 121.223 -0.022 0.000 2.131 301 L HA -0.054 4.325 4.340 0.065 0.000 0.210 301 L C 2.991 179.801 176.870 -0.100 0.000 1.092 301 L CA 1.102 55.943 54.840 0.001 0.000 0.759 301 L CB -0.653 41.389 42.059 -0.028 0.000 0.903 301 L HN 0.261 nan 8.230 nan 0.000 0.435 302 A N -1.096 121.622 122.820 -0.169 0.000 2.014 302 A HA -0.161 4.198 4.320 0.065 0.000 0.218 302 A C 2.323 179.731 177.584 -0.292 0.000 1.163 302 A CA 1.224 53.130 52.037 -0.219 0.000 0.652 302 A CB -0.884 18.005 19.000 -0.186 0.000 0.808 302 A HN 0.524 nan 8.150 nan 0.000 0.449 303 C N -1.822 117.264 119.300 -0.356 0.000 2.432 303 C HA 0.019 4.518 4.460 0.065 0.000 0.280 303 C C 1.270 175.818 174.990 -0.736 0.000 1.353 303 C CA 0.375 59.068 59.018 -0.543 0.000 1.766 303 C CB -1.536 25.747 27.740 -0.760 0.000 1.924 303 C HN 0.588 nan 8.230 nan 0.000 0.509 304 F N 0.193 120.010 119.950 -0.221 0.000 2.772 304 F HA 0.431 4.998 4.527 0.067 0.000 0.302 304 F C 1.566 176.970 175.800 -0.661 0.000 1.136 304 F CA 0.494 58.330 58.000 -0.272 0.000 1.322 304 F CB -0.331 38.584 39.000 -0.142 0.000 0.967 304 F HN 0.263 nan 8.300 nan 0.000 0.513 305 G N 0.094 108.142 108.800 -1.254 0.000 2.253 305 G HA2 -0.241 3.758 3.960 0.065 0.000 0.209 305 G HA3 -0.241 3.758 3.960 0.065 0.000 0.209 305 G C 0.117 174.692 174.900 -0.542 0.000 0.997 305 G CA -0.475 43.819 45.100 -1.343 0.000 0.640 305 G HN 0.245 nan 8.290 nan 0.000 0.496 306 L N 1.869 122.892 121.223 -0.333 0.000 2.500 306 L HA 0.547 4.927 4.340 0.065 0.000 0.272 306 L C 0.650 177.435 176.870 -0.143 0.000 1.149 306 L CA 0.386 55.124 54.840 -0.171 0.000 0.897 306 L CB 0.460 42.451 42.059 -0.112 0.000 1.178 306 L HN 0.531 nan 8.230 nan 0.000 0.473 307 A N 5.204 127.976 122.820 -0.081 0.000 2.350 307 A HA 0.498 4.857 4.320 0.065 0.000 0.324 307 A C 0.709 178.293 177.584 -0.001 0.000 1.118 307 A CA -0.738 51.281 52.037 -0.031 0.000 0.783 307 A CB 1.301 20.303 19.000 0.003 0.000 1.236 307 A HN 0.883 nan 8.150 nan 0.000 0.457 308 R N 0.449 120.957 120.500 0.014 0.000 2.237 308 R HA -0.112 4.267 4.340 0.065 0.000 0.219 308 R C 1.474 177.795 176.300 0.035 0.000 1.080 308 R CA 1.680 57.798 56.100 0.029 0.000 0.995 308 R CB 0.078 30.403 30.300 0.042 0.000 0.875 308 R HN 0.950 nan 8.270 nan 0.000 0.462 309 E N -0.308 119.915 120.200 0.039 0.000 2.358 309 E HA 0.085 4.474 4.350 0.065 0.000 0.195 309 E C 0.636 177.264 176.600 0.046 0.000 1.010 309 E CA 0.497 56.923 56.400 0.043 0.000 0.856 309 E CB 0.313 30.043 29.700 0.050 0.000 0.795 309 E HN 0.188 nan 8.360 nan 0.000 0.504 310 G N -0.100 108.728 108.800 0.046 0.000 2.423 310 G HA2 -0.000 3.999 3.960 0.065 0.000 0.684 310 G HA3 -0.000 3.999 3.960 0.065 0.000 0.684 310 G C -1.525 173.422 174.900 0.078 0.000 1.309 310 G CA -0.496 44.638 45.100 0.056 0.000 0.950 310 G HN 0.225 nan 8.290 nan 0.000 0.587 311 N N -0.059 118.698 118.700 0.095 0.000 2.647 311 N HA 0.867 5.646 4.740 0.065 0.000 0.266 311 N C -0.710 174.911 175.510 0.185 0.000 1.373 311 N CA -0.465 52.640 53.050 0.091 0.000 0.807 311 N CB 1.898 40.391 38.487 0.010 0.000 1.513 311 N HN 1.103 nan 8.380 nan 0.000 0.505 312 H N -1.748 117.327 119.070 0.008 0.000 3.020 312 H HA 0.428 5.023 4.556 0.065 0.000 0.303 312 H C -1.589 173.746 175.328 0.012 0.000 1.332 312 H CA -0.734 55.319 56.048 0.008 0.000 1.282 312 H CB 0.392 30.159 29.762 0.008 0.000 1.928 312 H HN 0.296 nan 8.280 nan 0.000 0.519 313 K N 0.000 120.421 120.400 0.034 0.000 2.780 313 K HA 0.000 4.359 4.320 0.065 0.000 0.191 313 K CA 0.000 56.280 56.287 -0.012 0.000 0.838 313 K CB 0.000 32.507 32.500 0.012 0.000 1.064 313 K HN 0.000 nan 8.250 nan 0.000 0.543