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 2xz6_1_E DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYCEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRERR 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.985 176.000 -0.026 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 A N 1.400 124.209 122.820 -0.018 0.000 1.958 2 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 2 A C 1.804 179.373 177.584 -0.025 0.000 1.178 2 A CA 2.258 54.282 52.037 -0.021 0.000 0.642 2 A CB -0.796 18.195 19.000 -0.015 0.000 0.816 2 A HN 0.390 nan 8.150 nan 0.000 0.453 3 N N -0.409 118.281 118.700 -0.016 0.000 2.062 3 N HA -0.122 4.617 4.740 -0.000 0.000 0.191 3 N C 1.663 177.145 175.510 -0.046 0.000 1.042 3 N CA 1.572 54.621 53.050 -0.002 0.000 0.845 3 N CB -0.673 37.826 38.487 0.021 0.000 1.024 3 N HN 0.410 nan 8.380 nan 0.000 0.424 4 L N 1.088 122.260 121.223 -0.086 0.000 2.129 4 L HA -0.065 4.275 4.340 -0.000 0.000 0.212 4 L C 2.183 178.898 176.870 -0.257 0.000 1.087 4 L CA 1.397 56.116 54.840 -0.202 0.000 0.757 4 L CB -0.514 41.462 42.059 -0.138 0.000 0.896 4 L HN 0.181 nan 8.230 nan 0.000 0.434 5 M N -1.126 118.386 119.600 -0.147 0.000 2.086 5 M HA -0.238 4.242 4.480 -0.000 0.000 0.261 5 M C 2.514 178.730 176.300 -0.141 0.000 1.067 5 M CA 1.974 57.197 55.300 -0.128 0.000 1.116 5 M CB -0.248 32.311 32.600 -0.068 0.000 1.348 5 M HN 0.244 nan 8.290 nan 0.000 0.407 6 R N 0.220 120.665 120.500 -0.091 0.000 2.073 6 R HA -0.202 4.138 4.340 -0.000 0.000 0.234 6 R C 2.121 178.357 176.300 -0.107 0.000 1.134 6 R CA 1.617 57.693 56.100 -0.041 0.000 0.952 6 R CB -0.502 29.822 30.300 0.040 0.000 0.850 6 R HN 0.288 nan 8.270 nan 0.000 0.433 7 L N 1.658 122.730 121.223 -0.253 0.000 1.971 7 L HA -0.221 4.119 4.340 -0.000 0.000 0.215 7 L C 1.912 178.267 176.870 -0.859 0.000 1.072 7 L CA 2.002 56.334 54.840 -0.847 0.000 0.758 7 L CB -0.519 40.831 42.059 -1.183 0.000 0.889 7 L HN 0.095 nan 8.230 nan 0.000 0.433 8 K N -0.844 119.073 120.400 -0.805 0.000 2.044 8 K HA -0.213 4.107 4.320 -0.000 0.000 0.210 8 K C 2.351 178.672 176.600 -0.466 0.000 1.049 8 K CA 1.711 57.537 56.287 -0.769 0.000 0.927 8 K CB -0.457 31.760 32.500 -0.472 0.000 0.713 8 K HN 0.515 nan 8.250 nan 0.000 0.443 9 S N 1.377 116.920 115.700 -0.261 0.000 2.351 9 S HA -0.198 4.272 4.470 -0.000 0.000 0.220 9 S C 1.483 176.001 174.600 -0.136 0.000 1.035 9 S CA 1.906 60.035 58.200 -0.118 0.000 1.031 9 S CB -0.368 62.791 63.200 -0.068 0.000 0.928 9 S HN 0.196 nan 8.310 nan 0.000 0.433 10 D N 0.922 121.223 120.400 -0.166 0.000 2.221 10 D HA -0.044 4.595 4.640 -0.000 0.000 0.204 10 D C 1.790 177.982 176.300 -0.180 0.000 0.982 10 D CA 0.761 54.695 54.000 -0.109 0.000 0.857 10 D CB -0.265 40.534 40.800 -0.002 0.000 0.934 10 D HN 0.402 nan 8.370 nan 0.000 0.475 11 L N -1.162 119.816 121.223 -0.408 0.000 2.249 11 L HA -0.015 4.325 4.340 -0.000 0.000 0.207 11 L C 1.439 178.146 176.870 -0.272 0.000 1.090 11 L CA 0.489 55.031 54.840 -0.497 0.000 0.802 11 L CB 0.115 41.571 42.059 -1.005 0.000 0.947 11 L HN -0.033 nan 8.230 nan 0.000 0.453 12 F N -1.302 118.632 119.950 -0.027 0.000 2.619 12 F HA 0.147 4.674 4.527 -0.001 0.000 0.281 12 F C 1.708 177.517 175.800 0.014 0.000 1.065 12 F CA -0.112 57.894 58.000 0.010 0.000 1.304 12 F CB -0.415 38.586 39.000 0.001 0.000 1.059 12 F HN -0.016 nan 8.300 nan 0.000 0.648 13 N N 0.347 119.148 118.700 0.167 0.000 2.314 13 N HA 0.076 4.816 4.740 -0.000 0.000 0.200 13 N C 1.561 177.112 175.510 0.069 0.000 1.135 13 N CA 0.148 53.259 53.050 0.101 0.000 0.835 13 N CB 0.227 38.753 38.487 0.066 0.000 0.989 13 N HN 0.183 nan 8.380 nan 0.000 0.478 14 R N 0.728 121.270 120.500 0.070 0.000 2.023 14 R HA 0.151 4.490 4.340 -0.000 0.000 0.217 14 R C 0.799 177.137 176.300 0.063 0.000 1.255 14 R CA 0.678 56.809 56.100 0.053 0.000 0.981 14 R CB -0.177 30.147 30.300 0.040 0.000 0.853 14 R HN 0.188 nan 8.270 nan 0.000 0.463 15 S N 0.456 116.202 115.700 0.078 0.000 2.722 15 S HA 0.574 5.044 4.470 -0.000 0.000 0.292 15 S C -2.442 172.215 174.600 0.094 0.000 1.135 15 S CA -1.451 56.796 58.200 0.078 0.000 1.003 15 S CB 1.414 64.662 63.200 0.079 0.000 1.067 15 S HN 0.071 nan 8.310 nan 0.000 0.546 16 P HA 0.128 nan 4.420 nan 0.000 0.269 16 P C -0.093 177.275 177.300 0.114 0.000 1.217 16 P CA -0.370 62.779 63.100 0.083 0.000 0.783 16 P CB 0.241 31.977 31.700 0.059 0.000 0.898 17 M N 1.678 121.350 119.600 0.121 0.000 2.250 17 M HA 0.031 4.511 4.480 -0.000 0.000 0.325 17 M C -0.090 176.317 176.300 0.179 0.000 1.084 17 M CA -0.243 55.160 55.300 0.171 0.000 1.161 17 M CB 0.090 32.786 32.600 0.159 0.000 1.481 17 M HN 0.318 nan 8.290 nan 0.000 0.449 18 Y N 6.066 126.424 120.300 0.097 0.000 2.721 18 Y HA 0.111 4.661 4.550 -0.001 0.000 0.329 18 Y C -1.881 174.015 175.900 -0.006 0.000 1.211 18 Y CA -1.259 56.851 58.100 0.017 0.000 1.512 18 Y CB 0.304 38.754 38.460 -0.017 0.000 1.249 18 Y HN 0.462 nan 8.280 nan 0.000 0.549 19 P HA 0.224 nan 4.420 nan 0.000 0.249 19 P C -0.006 176.983 177.300 -0.519 0.000 1.229 19 P CA 1.003 63.888 63.100 -0.359 0.000 0.788 19 P CB 0.037 31.583 31.700 -0.257 0.000 1.072 20 G N 0.989 108.988 108.800 -1.334 0.000 2.699 20 G HA2 -0.083 3.877 3.960 -0.000 0.000 0.686 20 G HA3 -0.083 3.877 3.960 -0.000 0.000 0.686 20 G C -3.089 171.264 174.900 -0.911 0.000 1.301 20 G CA -0.888 43.527 45.100 -1.142 0.000 0.816 20 G HN 0.015 nan 8.290 nan 0.000 0.595 21 P HA 0.457 nan 4.420 nan 0.000 0.272 21 P C 0.337 177.547 177.300 -0.151 0.000 1.240 21 P CA 0.707 63.608 63.100 -0.331 0.000 0.791 21 P CB 1.121 32.583 31.700 -0.397 0.000 0.978 22 T N -3.487 111.028 114.554 -0.065 0.000 2.841 22 T HA 0.300 4.650 4.350 -0.000 0.000 0.296 22 T C 1.011 175.716 174.700 0.008 0.000 1.166 22 T CA -0.897 61.211 62.100 0.013 0.000 1.007 22 T CB 1.754 70.614 68.868 -0.014 0.000 1.253 22 T HN 0.343 nan 8.240 nan 0.000 0.511 23 K N 0.126 120.538 120.400 0.019 0.000 2.074 23 K HA -0.210 4.110 4.320 -0.000 0.000 0.209 23 K C 1.215 177.772 176.600 -0.072 0.000 1.048 23 K CA 2.234 58.501 56.287 -0.032 0.000 0.926 23 K CB -0.313 32.134 32.500 -0.087 0.000 0.713 23 K HN 0.584 nan 8.250 nan 0.000 0.444 24 D N 0.691 121.057 120.400 -0.056 0.000 2.123 24 D HA -0.083 4.557 4.640 -0.000 0.000 0.200 24 D C 0.025 176.301 176.300 -0.039 0.000 0.976 24 D CA 1.072 55.039 54.000 -0.055 0.000 0.831 24 D CB 0.037 40.811 40.800 -0.042 0.000 0.974 24 D HN 0.232 nan 8.370 nan 0.000 0.469 25 D N 1.119 121.502 120.400 -0.029 0.000 2.483 25 D HA 0.243 4.883 4.640 -0.000 0.000 0.281 25 D C -2.380 173.907 176.300 -0.021 0.000 1.174 25 D CA -1.320 52.670 54.000 -0.017 0.000 0.938 25 D CB 1.586 42.388 40.800 0.003 0.000 1.002 25 D HN 0.078 nan 8.370 nan 0.000 0.501 26 P HA 0.307 nan 4.420 nan 0.000 0.275 26 P C -0.571 176.710 177.300 -0.032 0.000 1.266 26 P CA -0.756 62.328 63.100 -0.027 0.000 0.793 26 P CB 0.999 32.697 31.700 -0.004 0.000 1.074 27 L N -0.241 120.958 121.223 -0.041 0.000 2.472 27 L HA 0.536 4.876 4.340 -0.000 0.000 0.260 27 L C -1.198 175.683 176.870 0.017 0.000 0.963 27 L CA -0.033 54.787 54.840 -0.033 0.000 0.829 27 L CB 1.987 43.974 42.059 -0.119 0.000 1.348 27 L HN 0.228 nan 8.230 nan 0.000 0.408 28 T N 3.742 118.332 114.554 0.061 0.000 2.786 28 T HA 0.650 5.000 4.350 -0.000 0.000 0.283 28 T C -0.793 173.997 174.700 0.150 0.000 0.992 28 T CA -0.363 61.788 62.100 0.085 0.000 0.954 28 T CB 1.341 70.245 68.868 0.060 0.000 0.934 28 T HN 0.360 nan 8.240 nan 0.000 0.440 29 V N 3.844 123.851 119.914 0.155 0.000 2.435 29 V HA 0.468 4.588 4.120 -0.000 0.000 0.290 29 V C 0.302 176.484 176.094 0.146 0.000 1.030 29 V CA -0.678 61.750 62.300 0.212 0.000 0.881 29 V CB 1.817 33.755 31.823 0.193 0.000 0.983 29 V HN 0.940 nan 8.190 nan 0.000 0.445 30 T N 6.454 121.093 114.554 0.141 0.000 2.770 30 T HA 0.549 4.899 4.350 -0.000 0.000 0.297 30 T C -0.446 174.268 174.700 0.023 0.000 0.997 30 T CA -0.350 61.790 62.100 0.068 0.000 0.949 30 T CB 0.819 69.712 68.868 0.042 0.000 0.941 30 T HN 0.184 nan 8.240 nan 0.000 0.457 31 L N 2.898 124.113 121.223 -0.013 0.000 2.357 31 L HA 0.800 5.139 4.340 -0.000 0.000 0.273 31 L C 0.719 177.493 176.870 -0.160 0.000 1.080 31 L CA 0.092 54.852 54.840 -0.132 0.000 0.803 31 L CB 1.316 43.312 42.059 -0.104 0.000 1.174 31 L HN 0.842 nan 8.230 nan 0.000 0.443 32 G N 2.037 110.633 108.800 -0.340 0.000 2.734 32 G HA2 0.520 4.480 3.960 -0.000 0.000 0.293 32 G HA3 0.520 4.480 3.960 -0.000 0.000 0.293 32 G C -1.643 172.981 174.900 -0.459 0.000 1.422 32 G CA -0.342 44.622 45.100 -0.226 0.000 1.177 32 G HN 0.156 nan 8.290 nan 0.000 0.565 33 F N 1.132 120.980 119.950 -0.170 0.000 2.421 33 F HA 0.593 5.120 4.527 -0.000 0.000 0.337 33 F C 0.729 176.476 175.800 -0.088 0.000 1.105 33 F CA -0.466 57.418 58.000 -0.192 0.000 1.049 33 F CB 2.700 41.489 39.000 -0.352 0.000 1.139 33 F HN 0.217 nan 8.300 nan 0.000 0.479 34 T N 4.875 119.507 114.554 0.131 0.000 2.842 34 T HA 0.339 4.689 4.350 -0.000 0.000 0.308 34 T C -0.848 173.968 174.700 0.194 0.000 1.041 34 T CA -0.431 61.743 62.100 0.123 0.000 0.964 34 T CB 0.690 69.599 68.868 0.067 0.000 0.972 34 T HN 0.297 nan 8.240 nan 0.000 0.460 35 L N 3.953 125.299 121.223 0.205 0.000 2.281 35 L HA 0.366 4.705 4.340 -0.000 0.000 0.285 35 L C 1.128 178.181 176.870 0.304 0.000 1.074 35 L CA 0.436 55.440 54.840 0.273 0.000 0.817 35 L CB 0.794 43.003 42.059 0.249 0.000 1.168 35 L HN 0.638 nan 8.230 nan 0.000 0.434 36 Q N 1.790 121.687 119.800 0.161 0.000 2.200 36 Q HA 0.141 4.480 4.340 -0.000 0.000 0.197 36 Q C -0.445 175.325 176.000 -0.384 0.000 0.953 36 Q CA 0.617 56.402 55.803 -0.032 0.000 0.851 36 Q CB 0.685 29.394 28.738 -0.048 0.000 0.938 36 Q HN 0.721 nan 8.270 nan 0.000 0.488 37 D N -1.034 119.223 120.400 -0.238 0.000 2.836 37 D HA 0.260 4.900 4.640 -0.000 0.000 0.215 37 D C -1.556 174.738 176.300 -0.009 0.000 1.255 37 D CA -0.399 53.409 54.000 -0.320 0.000 0.822 37 D CB 1.460 42.159 40.800 -0.168 0.000 1.656 37 D HN -0.036 nan 8.370 nan 0.000 0.511 38 I N 4.165 124.789 120.570 0.091 0.000 2.287 38 I HA 0.141 4.311 4.170 -0.000 0.000 0.290 38 I C 1.328 177.486 176.117 0.069 0.000 1.069 38 I CA -0.521 60.789 61.300 0.017 0.000 1.237 38 I CB 1.395 39.283 38.000 -0.187 0.000 1.418 38 I HN 0.287 nan 8.210 nan 0.000 0.481 39 V N 5.313 125.253 119.914 0.043 0.000 2.302 39 V HA -0.045 4.075 4.120 -0.000 0.000 0.243 39 V C 0.809 176.974 176.094 0.119 0.000 1.036 39 V CA 1.320 63.672 62.300 0.086 0.000 1.020 39 V CB -0.298 31.550 31.823 0.042 0.000 0.657 39 V HN 0.718 nan 8.190 nan 0.000 0.453 40 K N -0.526 119.898 120.400 0.041 0.000 2.502 40 K HA 0.627 4.946 4.320 -0.000 0.000 0.257 40 K C -2.069 174.508 176.600 -0.039 0.000 0.938 40 K CA -0.471 55.849 56.287 0.055 0.000 0.819 40 K CB 2.786 35.311 32.500 0.043 0.000 1.333 40 K HN -0.080 nan 8.250 nan 0.000 0.434 41 V N 2.924 122.847 119.914 0.016 0.000 2.525 41 V HA 0.242 4.361 4.120 -0.000 0.000 0.299 41 V C -1.434 174.677 176.094 0.028 0.000 1.034 41 V CA -0.713 61.573 62.300 -0.024 0.000 0.863 41 V CB 1.715 33.524 31.823 -0.022 0.000 0.999 41 V HN 0.822 nan 8.190 nan 0.000 0.423 42 D N 3.090 123.484 120.400 -0.011 0.000 2.477 42 D HA 0.194 4.834 4.640 -0.000 0.000 0.239 42 D C 1.212 177.508 176.300 -0.007 0.000 1.102 42 D CA -0.029 53.971 54.000 -0.000 0.000 0.901 42 D CB 1.672 42.465 40.800 -0.013 0.000 1.026 42 D HN 0.552 nan 8.370 nan 0.000 0.515 43 S N 1.277 116.984 115.700 0.011 0.000 2.603 43 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 43 S C 1.610 176.208 174.600 -0.003 0.000 0.972 43 S CA 0.764 58.967 58.200 0.004 0.000 0.935 43 S CB -0.172 63.038 63.200 0.017 0.000 0.769 43 S HN 0.321 nan 8.310 nan 0.000 0.536 44 S N 0.946 116.645 115.700 -0.002 0.000 2.524 44 S HA 0.047 4.517 4.470 -0.000 0.000 0.216 44 S C 1.487 176.081 174.600 -0.009 0.000 0.987 44 S CA 0.596 58.794 58.200 -0.004 0.000 0.909 44 S CB -0.356 62.845 63.200 0.001 0.000 0.781 44 S HN 0.738 nan 8.310 nan 0.000 0.521 45 T N -2.293 112.252 114.554 -0.016 0.000 3.087 45 T HA 0.283 4.633 4.350 -0.000 0.000 0.283 45 T C 0.146 174.826 174.700 -0.035 0.000 0.956 45 T CA -0.089 61.999 62.100 -0.021 0.000 0.894 45 T CB -0.382 68.474 68.868 -0.020 0.000 1.160 45 T HN 0.215 nan 8.240 nan 0.000 0.532 46 N N 2.101 120.775 118.700 -0.043 0.000 2.721 46 N HA -0.133 4.607 4.740 -0.000 0.000 0.249 46 N C -0.772 174.671 175.510 -0.112 0.000 1.072 46 N CA 0.936 53.946 53.050 -0.067 0.000 0.710 46 N CB -1.274 37.183 38.487 -0.051 0.000 0.993 46 N HN 0.757 nan 8.380 nan 0.000 0.547 47 E N -0.101 120.032 120.200 -0.111 0.000 2.266 47 E HA 0.574 4.923 4.350 -0.000 0.000 0.277 47 E C -0.168 176.300 176.600 -0.221 0.000 1.018 47 E CA -0.574 55.731 56.400 -0.159 0.000 0.840 47 E CB 1.966 31.615 29.700 -0.084 0.000 1.082 47 E HN -0.068 nan 8.360 nan 0.000 0.395 48 V N 2.678 122.354 119.914 -0.397 0.000 2.789 48 V HA 0.203 4.322 4.120 -0.000 0.000 0.311 48 V C -1.267 174.692 176.094 -0.226 0.000 1.073 48 V CA -0.895 61.177 62.300 -0.381 0.000 0.921 48 V CB 2.341 33.838 31.823 -0.544 0.000 1.009 48 V HN 0.645 nan 8.190 nan 0.000 0.426 49 D N 4.184 124.544 120.400 -0.066 0.000 2.303 49 D HA 0.622 5.262 4.640 -0.000 0.000 0.236 49 D C -0.573 175.798 176.300 0.119 0.000 1.068 49 D CA -0.099 53.940 54.000 0.065 0.000 0.830 49 D CB 1.474 42.292 40.800 0.030 0.000 1.109 49 D HN 0.286 nan 8.370 nan 0.000 0.496 50 L N 1.479 122.854 121.223 0.254 0.000 2.334 50 L HA 0.675 5.015 4.340 -0.000 0.000 0.272 50 L C -0.489 176.477 176.870 0.160 0.000 1.020 50 L CA -1.221 53.766 54.840 0.245 0.000 0.812 50 L CB 1.717 44.001 42.059 0.376 0.000 1.264 50 L HN 0.041 nan 8.230 nan 0.000 0.439 51 V N 2.658 122.633 119.914 0.102 0.000 2.409 51 V HA 0.430 4.549 4.120 -0.000 0.000 0.290 51 V C -1.128 174.984 176.094 0.029 0.000 1.017 51 V CA -0.508 61.765 62.300 -0.044 0.000 0.841 51 V CB 1.154 32.932 31.823 -0.075 0.000 1.003 51 V HN 0.633 nan 8.190 nan 0.000 0.426 52 Y N 2.416 122.730 120.300 0.024 0.000 2.581 52 Y HA 0.813 5.363 4.550 -0.000 0.000 0.345 52 Y C -0.391 175.506 175.900 -0.006 0.000 1.036 52 Y CA -1.553 56.568 58.100 0.035 0.000 1.042 52 Y CB 0.871 39.387 38.460 0.093 0.000 1.289 52 Y HN 0.383 nan 8.280 nan 0.000 0.471 53 C N 1.944 121.327 119.300 0.138 0.000 2.388 53 C HA 0.517 4.977 4.460 -0.000 0.000 0.362 53 C C -0.001 175.044 174.990 0.091 0.000 1.266 53 C CA -0.513 58.517 59.018 0.019 0.000 2.028 53 C CB 0.360 28.072 27.740 -0.047 0.000 2.440 53 C HN 0.881 nan 8.230 nan 0.000 0.547 54 E N 2.364 122.536 120.200 -0.046 0.000 2.102 54 E HA 0.204 4.554 4.350 -0.000 0.000 0.263 54 E C -0.694 175.698 176.600 -0.346 0.000 0.894 54 E CA -0.134 56.078 56.400 -0.313 0.000 0.746 54 E CB 0.697 30.254 29.700 -0.237 0.000 1.129 54 E HN 0.770 nan 8.360 nan 0.000 0.416 55 Q N 4.214 123.794 119.800 -0.366 0.000 2.314 55 Q HA 0.137 4.477 4.340 -0.000 0.000 0.257 55 Q C -0.929 174.969 176.000 -0.170 0.000 0.975 55 Q CA -0.219 55.445 55.803 -0.231 0.000 0.933 55 Q CB 0.894 29.526 28.738 -0.176 0.000 1.195 55 Q HN 0.553 nan 8.270 nan 0.000 0.426 56 Q N 3.464 123.246 119.800 -0.030 0.000 2.312 56 Q HA 0.528 4.868 4.340 -0.000 0.000 0.263 56 Q C -1.048 175.072 176.000 0.201 0.000 0.995 56 Q CA -0.604 55.296 55.803 0.162 0.000 0.853 56 Q CB 2.469 31.441 28.738 0.389 0.000 1.300 56 Q HN 0.457 nan 8.270 nan 0.000 0.448 57 R N 2.318 122.955 120.500 0.229 0.000 2.564 57 R HA 0.543 4.883 4.340 -0.000 0.000 0.284 57 R C -2.024 174.442 176.300 0.278 0.000 1.031 57 R CA -0.437 55.712 56.100 0.080 0.000 0.904 57 R CB 1.243 31.521 30.300 -0.036 0.000 1.199 57 R HN 0.735 nan 8.270 nan 0.000 0.443 58 W N 2.370 123.696 121.300 0.043 0.000 3.047 58 W HA 0.571 5.230 4.660 -0.001 0.000 0.341 58 W C -1.796 174.717 176.519 -0.010 0.000 1.225 58 W CA -1.150 56.217 57.345 0.037 0.000 1.150 58 W CB 0.973 30.503 29.460 0.117 0.000 1.470 58 W HN 0.413 nan 8.180 nan 0.000 0.578 59 K N 2.137 122.607 120.400 0.118 0.000 2.426 59 K HA 0.591 4.911 4.320 -0.000 0.000 0.254 59 K C -1.759 174.845 176.600 0.006 0.000 0.936 59 K CA -0.586 55.683 56.287 -0.030 0.000 0.801 59 K CB 1.310 33.770 32.500 -0.067 0.000 1.139 59 K HN 0.763 nan 8.250 nan 0.000 0.424 60 L N 4.303 125.502 121.223 -0.040 0.000 2.307 60 L HA 0.307 4.646 4.340 -0.000 0.000 0.284 60 L C 0.969 177.785 176.870 -0.089 0.000 1.023 60 L CA -0.974 53.784 54.840 -0.138 0.000 0.810 60 L CB 1.515 43.447 42.059 -0.213 0.000 1.231 60 L HN 0.733 nan 8.230 nan 0.000 0.423 61 N N 0.857 119.507 118.700 -0.083 0.000 2.166 61 N HA -0.154 4.585 4.740 -0.000 0.000 0.186 61 N C 1.807 177.319 175.510 0.003 0.000 1.019 61 N CA 1.575 54.606 53.050 -0.031 0.000 0.856 61 N CB 0.013 38.491 38.487 -0.015 0.000 0.993 61 N HN 0.723 nan 8.380 nan 0.000 0.426 62 S N -0.174 115.523 115.700 -0.003 0.000 2.584 62 S HA 0.011 4.481 4.470 -0.000 0.000 0.240 62 S C 1.429 176.083 174.600 0.090 0.000 0.975 62 S CA 0.450 58.682 58.200 0.054 0.000 0.949 62 S CB -0.283 62.965 63.200 0.079 0.000 0.761 62 S HN 0.274 nan 8.310 nan 0.000 0.536 63 L N 0.110 121.386 121.223 0.088 0.000 2.808 63 L HA 0.420 4.760 4.340 -0.000 0.000 0.246 63 L C 0.455 177.477 176.870 0.253 0.000 1.153 63 L CA -0.208 54.737 54.840 0.174 0.000 0.956 63 L CB 0.049 42.211 42.059 0.170 0.000 1.270 63 L HN 0.309 nan 8.230 nan 0.000 0.528 64 M N 0.238 119.928 119.600 0.149 0.000 2.228 64 M HA 0.223 4.702 4.480 -0.000 0.000 0.326 64 M C -0.693 175.789 176.300 0.303 0.000 1.122 64 M CA 0.286 55.648 55.300 0.103 0.000 1.161 64 M CB 0.735 33.346 32.600 0.020 0.000 1.437 64 M HN 0.133 nan 8.290 nan 0.000 0.465 65 W N 0.574 121.908 121.300 0.058 0.000 3.153 65 W HA 0.438 5.098 4.660 -0.000 0.000 0.316 65 W C -2.135 174.463 176.519 0.132 0.000 1.255 65 W CA -0.995 56.397 57.345 0.078 0.000 1.192 65 W CB 0.422 29.854 29.460 -0.046 0.000 1.400 65 W HN 0.441 nan 8.180 nan 0.000 0.568 66 D N 2.914 123.535 120.400 0.368 0.000 2.313 66 D HA 0.360 5.000 4.640 -0.000 0.000 0.239 66 D C -1.498 175.014 176.300 0.354 0.000 1.142 66 D CA -2.449 51.669 54.000 0.198 0.000 0.847 66 D CB 2.052 42.940 40.800 0.147 0.000 1.082 66 D HN 0.097 nan 8.370 nan 0.000 0.480 67 P HA -0.111 nan 4.420 nan 0.000 0.218 67 P C 0.875 178.277 177.300 0.171 0.000 1.146 67 P CA 0.765 63.991 63.100 0.209 0.000 0.813 67 P CB 0.339 31.989 31.700 -0.084 0.000 0.778 68 N N -0.346 118.404 118.700 0.085 0.000 2.244 68 N HA -0.127 4.613 4.740 -0.000 0.000 0.183 68 N C 1.453 176.977 175.510 0.023 0.000 1.016 68 N CA 1.057 54.132 53.050 0.041 0.000 0.866 68 N CB -0.466 38.026 38.487 0.009 0.000 0.980 68 N HN 0.358 nan 8.380 nan 0.000 0.430 69 E N -0.822 119.399 120.200 0.035 0.000 2.427 69 E HA -0.055 4.295 4.350 -0.000 0.000 0.196 69 E C -0.130 176.243 176.600 -0.378 0.000 1.028 69 E CA 0.471 56.772 56.400 -0.166 0.000 0.864 69 E CB 0.143 29.721 29.700 -0.203 0.000 0.813 69 E HN 0.440 nan 8.360 nan 0.000 0.514 70 Y N -0.384 119.949 120.300 0.055 0.000 2.577 70 Y HA 0.299 4.848 4.550 -0.000 0.000 0.307 70 Y C 0.705 176.614 175.900 0.016 0.000 0.940 70 Y CA -0.323 57.779 58.100 0.003 0.000 1.132 70 Y CB 1.293 39.714 38.460 -0.064 0.000 1.184 70 Y HN -0.009 nan 8.280 nan 0.000 0.611 71 G N 1.423 110.281 108.800 0.097 0.000 2.295 71 G HA2 -0.360 3.600 3.960 -0.000 0.000 0.287 71 G HA3 -0.360 3.600 3.960 -0.000 0.000 0.287 71 G C 0.392 175.345 174.900 0.089 0.000 1.055 71 G CA 0.451 45.593 45.100 0.070 0.000 0.922 71 G HN 0.607 nan 8.290 nan 0.000 0.503 72 N N -2.025 116.733 118.700 0.098 0.000 2.708 72 N HA -0.190 4.550 4.740 -0.000 0.000 0.251 72 N C 0.628 176.207 175.510 0.115 0.000 1.123 72 N CA 1.600 54.696 53.050 0.078 0.000 0.739 72 N CB -1.068 37.444 38.487 0.041 0.000 1.113 72 N HN 0.787 nan 8.380 nan 0.000 0.561 73 I N 1.124 121.818 120.570 0.205 0.000 2.471 73 I HA 0.006 4.176 4.170 -0.000 0.000 0.286 73 I C 1.925 178.280 176.117 0.396 0.000 1.079 73 I CA 0.324 61.789 61.300 0.276 0.000 1.398 73 I CB 1.028 39.191 38.000 0.272 0.000 1.403 73 I HN 0.145 nan 8.210 nan 0.000 0.530 74 T N 0.471 115.209 114.554 0.305 0.000 3.023 74 T HA 0.167 4.516 4.350 -0.000 0.000 0.249 74 T C -0.072 174.880 174.700 0.420 0.000 1.050 74 T CA 0.082 62.351 62.100 0.282 0.000 1.088 74 T CB -0.010 68.960 68.868 0.170 0.000 0.946 74 T HN 0.721 nan 8.240 nan 0.000 0.480 75 D N 0.485 121.157 120.400 0.452 0.000 2.685 75 D HA 0.483 5.123 4.640 -0.000 0.000 0.236 75 D C -0.998 175.525 176.300 0.373 0.000 1.233 75 D CA -1.090 53.156 54.000 0.410 0.000 0.760 75 D CB 0.379 41.260 40.800 0.134 0.000 1.410 75 D HN 0.310 nan 8.370 nan 0.000 0.439 76 F N -2.011 118.043 119.950 0.174 0.000 2.640 76 F HA 0.838 5.365 4.527 -0.000 0.000 0.324 76 F C -0.541 175.307 175.800 0.079 0.000 1.077 76 F CA -1.255 56.792 58.000 0.079 0.000 0.965 76 F CB 1.248 40.249 39.000 0.002 0.000 1.351 76 F HN 0.123 nan 8.300 nan 0.000 0.487 77 R N 0.691 121.302 120.500 0.186 0.000 2.540 77 R HA 0.756 5.096 4.340 -0.000 0.000 0.287 77 R C -0.724 175.729 176.300 0.254 0.000 0.980 77 R CA -0.653 55.505 56.100 0.098 0.000 0.966 77 R CB 1.311 31.665 30.300 0.090 0.000 1.106 77 R HN 0.959 nan 8.270 nan 0.000 0.480 78 T N -0.900 113.756 114.554 0.169 0.000 2.802 78 T HA 0.175 4.525 4.350 -0.000 0.000 0.311 78 T C -0.956 173.797 174.700 0.088 0.000 1.405 78 T CA -0.445 61.784 62.100 0.214 0.000 1.016 78 T CB 1.491 70.617 68.868 0.431 0.000 1.352 78 T HN 0.529 nan 8.240 nan 0.000 0.498 79 S N 1.142 116.868 115.700 0.044 0.000 2.549 79 S HA 0.421 4.891 4.470 -0.000 0.000 0.283 79 S C 1.663 176.216 174.600 -0.078 0.000 1.320 79 S CA 0.244 58.440 58.200 -0.008 0.000 1.058 79 S CB 0.372 63.559 63.200 -0.021 0.000 0.882 79 S HN 0.931 nan 8.310 nan 0.000 0.498 80 A N 4.296 127.042 122.820 -0.123 0.000 2.131 80 A HA 0.088 4.408 4.320 -0.000 0.000 0.220 80 A C 2.107 179.568 177.584 -0.204 0.000 1.158 80 A CA 1.664 53.530 52.037 -0.284 0.000 0.665 80 A CB -0.905 17.793 19.000 -0.503 0.000 0.795 80 A HN 1.179 nan 8.150 nan 0.000 0.460 81 A N -0.713 122.024 122.820 -0.137 0.000 2.178 81 A HA 0.074 4.394 4.320 -0.000 0.000 0.211 81 A C 1.333 178.831 177.584 -0.144 0.000 1.157 81 A CA 1.057 53.023 52.037 -0.117 0.000 0.780 81 A CB -0.156 18.796 19.000 -0.080 0.000 0.828 81 A HN 0.367 nan 8.150 nan 0.000 0.476 82 D N -0.025 120.251 120.400 -0.207 0.000 2.347 82 D HA 0.120 4.759 4.640 -0.000 0.000 0.215 82 D C 0.810 176.849 176.300 -0.436 0.000 0.976 82 D CA 0.785 54.543 54.000 -0.402 0.000 0.884 82 D CB 0.080 40.534 40.800 -0.576 0.000 0.915 82 D HN 0.731 nan 8.370 nan 0.000 0.526 83 I N -4.906 115.556 120.570 -0.180 0.000 3.174 83 I HA 0.499 4.668 4.170 -0.000 0.000 0.313 83 I C -0.934 175.268 176.117 0.143 0.000 1.155 83 I CA -1.532 59.786 61.300 0.030 0.000 0.977 83 I CB 1.839 39.928 38.000 0.148 0.000 1.248 83 I HN -0.224 nan 8.210 nan 0.000 0.453 84 W N 3.324 124.690 121.300 0.110 0.000 2.218 84 W HA 0.588 5.248 4.660 -0.001 0.000 0.326 84 W C -0.665 175.830 176.519 -0.040 0.000 1.276 84 W CA 0.546 57.935 57.345 0.074 0.000 1.210 84 W CB 1.070 30.662 29.460 0.220 0.000 1.143 84 W HN 0.748 nan 8.180 nan 0.000 0.563 85 T N 4.064 117.966 114.554 -1.087 0.000 2.912 85 T HA 0.499 4.848 4.350 -0.000 0.000 0.299 85 T C -2.751 170.794 174.700 -1.925 0.000 1.052 85 T CA -2.207 59.106 62.100 -1.312 0.000 0.996 85 T CB 1.526 70.004 68.868 -0.650 0.000 1.070 85 T HN 0.192 nan 8.240 nan 0.000 0.465 86 P HA 0.211 nan 4.420 nan 0.000 0.271 86 P C 0.059 177.113 177.300 -0.411 0.000 1.216 86 P CA -0.302 62.231 63.100 -0.945 0.000 0.776 86 P CB 0.398 31.820 31.700 -0.463 0.000 0.881 87 D N 3.162 123.482 120.400 -0.133 0.000 3.008 87 D HA 0.006 4.646 4.640 -0.000 0.000 0.242 87 D C 0.014 176.408 176.300 0.158 0.000 1.222 87 D CA -0.060 53.960 54.000 0.034 0.000 0.883 87 D CB -0.509 40.382 40.800 0.151 0.000 1.110 87 D HN 0.090 nan 8.370 nan 0.000 0.455 88 I N 1.184 121.828 120.570 0.122 0.000 2.587 88 I HA 0.099 4.269 4.170 -0.000 0.000 0.284 88 I C 0.572 176.852 176.117 0.271 0.000 1.134 88 I CA 0.392 61.820 61.300 0.214 0.000 1.410 88 I CB 0.193 38.294 38.000 0.169 0.000 1.392 88 I HN 0.009 nan 8.210 nan 0.000 0.545 89 T N 5.015 119.781 114.554 0.353 0.000 2.916 89 T HA 0.620 4.969 4.350 -0.000 0.000 0.305 89 T C -0.248 174.606 174.700 0.256 0.000 1.119 89 T CA -0.572 61.726 62.100 0.330 0.000 1.008 89 T CB 2.152 71.222 68.868 0.337 0.000 1.129 89 T HN 0.667 nan 8.240 nan 0.000 0.480 90 A N 1.561 124.438 122.820 0.096 0.000 2.331 90 A HA 0.583 4.902 4.320 -0.000 0.000 0.283 90 A C 0.161 177.817 177.584 0.118 0.000 1.142 90 A CA -0.249 51.607 52.037 -0.300 0.000 0.812 90 A CB 0.099 18.845 19.000 -0.423 0.000 1.074 90 A HN 0.871 nan 8.150 nan 0.000 0.497 91 Y N 1.494 121.726 120.300 -0.113 0.000 2.231 91 Y HA -0.051 4.498 4.550 -0.000 0.000 0.294 91 Y C 2.363 178.288 175.900 0.041 0.000 1.120 91 Y CA 1.268 59.410 58.100 0.070 0.000 1.141 91 Y CB -0.815 37.679 38.460 0.056 0.000 1.022 91 Y HN 0.670 nan 8.280 nan 0.000 0.523 92 S N 0.280 116.062 115.700 0.136 0.000 2.763 92 S HA 0.103 4.573 4.470 -0.000 0.000 0.237 92 S C 0.550 175.229 174.600 0.131 0.000 0.966 92 S CA -0.318 57.957 58.200 0.125 0.000 1.017 92 S CB -1.135 62.145 63.200 0.133 0.000 0.780 92 S HN 0.267 nan 8.310 nan 0.000 0.476 93 S N 1.593 117.352 115.700 0.099 0.000 2.560 93 S HA 0.251 4.721 4.470 -0.000 0.000 0.284 93 S C 0.964 175.611 174.600 0.078 0.000 1.327 93 S CA 0.068 58.328 58.200 0.101 0.000 1.055 93 S CB 0.821 64.059 63.200 0.063 0.000 0.868 93 S HN 0.562 nan 8.310 nan 0.000 0.506 94 T N -0.757 113.839 114.554 0.070 0.000 3.040 94 T HA 0.398 4.748 4.350 -0.000 0.000 0.266 94 T C 0.291 175.006 174.700 0.025 0.000 1.005 94 T CA -0.537 61.586 62.100 0.038 0.000 0.906 94 T CB -0.125 68.757 68.868 0.023 0.000 1.082 94 T HN 0.679 nan 8.240 nan 0.000 0.531 95 R N 1.022 121.540 120.500 0.031 0.000 2.643 95 R HA 0.496 4.835 4.340 -0.000 0.000 0.269 95 R C -3.207 173.104 176.300 0.018 0.000 1.037 95 R CA -1.857 54.255 56.100 0.019 0.000 0.894 95 R CB 1.474 31.786 30.300 0.020 0.000 1.238 95 R HN 0.029 nan 8.270 nan 0.000 0.459 96 P HA -0.069 nan 4.420 nan 0.000 0.260 96 P C -0.304 177.002 177.300 0.010 0.000 1.185 96 P CA -0.168 62.929 63.100 -0.005 0.000 0.763 96 P CB 0.451 32.142 31.700 -0.015 0.000 0.776 97 V N 4.657 124.585 119.914 0.023 0.000 2.617 97 V HA -0.057 4.063 4.120 -0.000 0.000 0.304 97 V C 0.014 176.112 176.094 0.007 0.000 1.040 97 V CA 0.349 62.670 62.300 0.035 0.000 1.149 97 V CB -0.145 31.719 31.823 0.067 0.000 0.914 97 V HN 0.446 nan 8.190 nan 0.000 0.487 98 Q N 5.096 124.890 119.800 -0.010 0.000 2.256 98 Q HA 0.499 4.839 4.340 -0.000 0.000 0.254 98 Q C -0.660 175.312 176.000 -0.048 0.000 0.916 98 Q CA -0.713 55.074 55.803 -0.025 0.000 0.932 98 Q CB 2.004 30.726 28.738 -0.028 0.000 1.207 98 Q HN 0.717 nan 8.270 nan 0.000 0.426 99 V N 3.817 123.708 119.914 -0.037 0.000 2.465 99 V HA 0.033 4.153 4.120 -0.000 0.000 0.279 99 V C 0.407 176.466 176.094 -0.058 0.000 1.045 99 V CA -0.161 62.110 62.300 -0.048 0.000 0.938 99 V CB 1.207 33.020 31.823 -0.016 0.000 0.986 99 V HN 0.720 nan 8.190 nan 0.000 0.467 100 L N 3.826 124.998 121.223 -0.086 0.000 2.556 100 L HA 0.251 4.590 4.340 -0.000 0.000 0.226 100 L C 1.129 177.956 176.870 -0.072 0.000 1.089 100 L CA 0.871 55.660 54.840 -0.084 0.000 0.864 100 L CB 0.070 42.062 42.059 -0.112 0.000 1.067 100 L HN 0.836 nan 8.230 nan 0.000 0.477 101 S N -1.783 113.874 115.700 -0.073 0.000 2.715 101 S HA 0.789 5.258 4.470 -0.000 0.000 0.307 101 S C -2.716 171.871 174.600 -0.022 0.000 1.119 101 S CA -1.277 56.888 58.200 -0.059 0.000 0.937 101 S CB 1.350 64.496 63.200 -0.091 0.000 1.150 101 S HN -0.153 nan 8.310 nan 0.000 0.521 102 P HA 0.240 nan 4.420 nan 0.000 0.269 102 P C -0.704 176.661 177.300 0.108 0.000 1.215 102 P CA -0.238 62.886 63.100 0.041 0.000 0.780 102 P CB 0.229 31.951 31.700 0.038 0.000 0.898 103 Q N 1.887 121.777 119.800 0.150 0.000 3.207 103 Q HA 0.305 4.645 4.340 -0.000 0.000 0.335 103 Q C -0.247 175.903 176.000 0.249 0.000 1.374 103 Q CA 0.239 56.211 55.803 0.282 0.000 1.023 103 Q CB -0.377 28.453 28.738 0.154 0.000 1.576 103 Q HN 0.474 nan 8.270 nan 0.000 0.515 104 I N 0.180 120.944 120.570 0.323 0.000 2.509 104 I HA 0.650 4.820 4.170 -0.000 0.000 0.293 104 I C -0.252 176.042 176.117 0.295 0.000 1.020 104 I CA -0.987 60.437 61.300 0.207 0.000 1.088 104 I CB 2.021 40.095 38.000 0.123 0.000 1.267 104 I HN 0.149 nan 8.210 nan 0.000 0.430 105 A N 5.375 128.291 122.820 0.159 0.000 2.387 105 A HA 0.901 5.221 4.320 -0.000 0.000 0.298 105 A C -1.074 176.502 177.584 -0.012 0.000 1.165 105 A CA -0.584 51.537 52.037 0.140 0.000 0.814 105 A CB 1.880 20.887 19.000 0.012 0.000 1.357 105 A HN 0.399 nan 8.150 nan 0.000 0.443 106 V N 1.251 121.111 119.914 -0.090 0.000 2.349 106 V HA 0.359 4.479 4.120 -0.000 0.000 0.284 106 V C -0.567 175.356 176.094 -0.285 0.000 1.014 106 V CA -0.463 61.730 62.300 -0.177 0.000 0.826 106 V CB 1.045 32.799 31.823 -0.115 0.000 1.009 106 V HN 0.602 nan 8.190 nan 0.000 0.431 107 V N 4.428 124.056 119.914 -0.477 0.000 2.465 107 V HA 0.508 4.628 4.120 -0.000 0.000 0.279 107 V C 0.532 176.477 176.094 -0.249 0.000 1.045 107 V CA -0.022 62.020 62.300 -0.430 0.000 0.938 107 V CB 1.684 33.170 31.823 -0.562 0.000 0.986 107 V HN 0.913 nan 8.190 nan 0.000 0.467 108 T N 3.022 117.480 114.554 -0.160 0.000 2.932 108 T HA 0.333 4.683 4.350 -0.000 0.000 0.289 108 T C 1.181 175.556 174.700 -0.543 0.000 1.039 108 T CA -0.310 61.671 62.100 -0.199 0.000 1.024 108 T CB 1.210 69.918 68.868 -0.266 0.000 1.090 108 T HN 0.884 nan 8.240 nan 0.000 0.496 109 H N 1.500 120.025 119.070 -0.908 0.000 2.421 109 H HA -0.109 4.447 4.556 -0.000 0.000 0.298 109 H C 1.160 175.972 175.328 -0.860 0.000 1.087 109 H CA 1.790 56.800 56.048 -1.731 0.000 1.330 109 H CB -0.339 28.532 29.762 -1.485 0.000 1.388 109 H HN 0.654 nan 8.280 nan 0.000 0.526 110 D N 0.458 120.265 120.400 -0.988 0.000 2.392 110 D HA 0.007 4.647 4.640 -0.000 0.000 0.228 110 D C 1.603 177.708 176.300 -0.325 0.000 1.003 110 D CA 1.041 54.711 54.000 -0.549 0.000 0.917 110 D CB -0.720 39.775 40.800 -0.509 0.000 0.890 110 D HN 0.668 nan 8.370 nan 0.000 0.532 111 G N -0.048 108.566 108.800 -0.310 0.000 2.157 111 G HA2 -0.260 3.699 3.960 -0.000 0.000 0.239 111 G HA3 -0.260 3.699 3.960 -0.000 0.000 0.239 111 G C 0.273 175.062 174.900 -0.185 0.000 0.982 111 G CA 0.382 45.390 45.100 -0.153 0.000 0.650 111 G HN 0.858 nan 8.290 nan 0.000 0.527 112 S N -0.798 114.748 115.700 -0.256 0.000 2.584 112 S HA 0.748 5.218 4.470 -0.000 0.000 0.273 112 S C -0.059 174.316 174.600 -0.374 0.000 1.311 112 S CA -0.223 57.801 58.200 -0.294 0.000 1.034 112 S CB 2.659 65.702 63.200 -0.262 0.000 0.939 112 S HN 1.096 nan 8.310 nan 0.000 0.513 113 V N 3.903 123.459 119.914 -0.596 0.000 2.531 113 V HA 0.511 4.631 4.120 -0.000 0.000 0.301 113 V C -0.353 175.312 176.094 -0.715 0.000 1.034 113 V CA -0.649 61.205 62.300 -0.743 0.000 0.865 113 V CB 1.546 32.644 31.823 -1.207 0.000 0.995 113 V HN 1.040 nan 8.190 nan 0.000 0.424 114 M N 5.788 125.146 119.600 -0.404 0.000 2.243 114 M HA 0.701 5.181 4.480 -0.000 0.000 0.324 114 M C -2.089 174.186 176.300 -0.041 0.000 1.031 114 M CA -0.550 54.615 55.300 -0.225 0.000 0.949 114 M CB 1.526 34.036 32.600 -0.150 0.000 1.615 114 M HN 0.655 nan 8.290 nan 0.000 0.430 115 F N 7.113 126.974 119.950 -0.148 0.000 2.585 115 F HA 0.582 5.109 4.527 -0.000 0.000 0.319 115 F C -1.763 174.029 175.800 -0.014 0.000 1.165 115 F CA -1.045 56.933 58.000 -0.036 0.000 0.949 115 F CB 1.281 40.342 39.000 0.102 0.000 1.218 115 F HN 0.481 nan 8.300 nan 0.000 0.453 116 I N 8.140 128.390 120.570 -0.532 0.000 2.698 116 I HA 0.264 4.434 4.170 -0.000 0.000 0.276 116 I C -2.605 173.170 176.117 -0.571 0.000 1.166 116 I CA -1.583 59.433 61.300 -0.473 0.000 1.101 116 I CB 1.027 38.886 38.000 -0.235 0.000 1.305 116 I HN 0.298 nan 8.210 nan 0.000 0.526 117 P HA 0.300 nan 4.420 nan 0.000 0.280 117 P C -0.361 176.767 177.300 -0.286 0.000 1.244 117 P CA -0.090 62.703 63.100 -0.512 0.000 0.784 117 P CB 1.817 33.226 31.700 -0.485 0.000 0.913 118 A N 3.934 126.623 122.820 -0.218 0.000 2.309 118 A HA 0.482 4.801 4.320 -0.000 0.000 0.298 118 A C -0.091 177.346 177.584 -0.246 0.000 1.165 118 A CA -0.344 51.567 52.037 -0.211 0.000 0.821 118 A CB 0.488 19.392 19.000 -0.161 0.000 1.102 118 A HN 0.594 nan 8.150 nan 0.000 0.500 119 Q N 0.562 120.117 119.800 -0.408 0.000 2.421 119 Q HA 0.486 4.826 4.340 -0.000 0.000 0.280 119 Q C -0.875 174.848 176.000 -0.460 0.000 1.085 119 Q CA -0.778 54.778 55.803 -0.411 0.000 0.807 119 Q CB 2.936 31.416 28.738 -0.431 0.000 1.405 119 Q HN 0.762 nan 8.270 nan 0.000 0.419 120 R N 2.014 122.375 120.500 -0.232 0.000 2.310 120 R HA 0.483 4.823 4.340 -0.000 0.000 0.324 120 R C -1.630 174.656 176.300 -0.025 0.000 0.955 120 R CA -0.574 55.448 56.100 -0.130 0.000 0.830 120 R CB 0.761 31.020 30.300 -0.068 0.000 1.154 120 R HN 0.535 nan 8.270 nan 0.000 0.458 121 L N 2.593 123.868 121.223 0.087 0.000 2.334 121 L HA 0.498 4.838 4.340 -0.000 0.000 0.276 121 L C -1.142 175.884 176.870 0.261 0.000 1.014 121 L CA 0.037 55.011 54.840 0.224 0.000 0.815 121 L CB 2.376 44.700 42.059 0.441 0.000 1.268 121 L HN 0.492 nan 8.230 nan 0.000 0.428 122 S N 4.820 120.648 115.700 0.213 0.000 2.474 122 S HA 0.721 5.191 4.470 -0.000 0.000 0.321 122 S C -0.882 173.861 174.600 0.239 0.000 1.080 122 S CA -0.385 57.925 58.200 0.183 0.000 1.106 122 S CB 0.339 63.581 63.200 0.070 0.000 0.984 122 S HN 0.498 nan 8.310 nan 0.000 0.464 123 F N 0.478 120.437 119.950 0.017 0.000 2.631 123 F HA 0.733 5.259 4.527 -0.001 0.000 0.328 123 F C -0.635 175.166 175.800 0.002 0.000 1.067 123 F CA -1.838 56.161 58.000 -0.001 0.000 0.969 123 F CB 0.694 39.678 39.000 -0.026 0.000 1.332 123 F HN 0.268 nan 8.300 nan 0.000 0.490 124 M N 2.761 122.376 119.600 0.026 0.000 2.184 124 M HA 0.399 4.879 4.480 -0.000 0.000 0.351 124 M C -0.838 175.388 176.300 -0.122 0.000 1.395 124 M CA -0.032 55.226 55.300 -0.069 0.000 1.117 124 M CB 0.612 33.229 32.600 0.028 0.000 1.708 124 M HN 0.733 nan 8.290 nan 0.000 0.468 125 c N 3.678 122.142 118.600 -0.226 0.000 2.832 125 c HA 0.296 4.865 4.570 -0.000 0.000 0.383 125 c C -1.135 172.897 174.090 -0.097 0.000 1.046 125 c CA -0.892 55.341 56.329 -0.161 0.000 1.242 125 c CB 1.326 43.621 42.510 -0.357 0.000 1.693 125 c HN 0.885 nan 8.230 nan 0.000 0.497 126 D N 6.921 127.297 120.400 -0.040 0.000 2.365 126 D HA 0.318 4.958 4.640 -0.000 0.000 0.237 126 D C -1.282 174.995 176.300 -0.038 0.000 1.190 126 D CA -1.696 52.283 54.000 -0.035 0.000 0.867 126 D CB 1.442 42.227 40.800 -0.024 0.000 1.050 126 D HN 0.536 nan 8.370 nan 0.000 0.491 127 P HA 0.037 nan 4.420 nan 0.000 0.255 127 P C -0.048 177.211 177.300 -0.069 0.000 1.301 127 P CA -0.233 62.832 63.100 -0.059 0.000 0.817 127 P CB -0.102 31.595 31.700 -0.005 0.000 1.259 128 T N 1.137 115.661 114.554 -0.049 0.000 2.778 128 T HA 0.271 4.621 4.350 -0.000 0.000 0.282 128 T C 1.475 176.139 174.700 -0.061 0.000 0.983 128 T CA 1.752 63.828 62.100 -0.041 0.000 1.193 128 T CB -0.409 68.441 68.868 -0.031 0.000 0.938 128 T HN 0.407 nan 8.240 nan 0.000 0.523 129 G N 2.490 111.258 108.800 -0.053 0.000 2.176 129 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.232 129 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.232 129 G C 1.054 175.901 174.900 -0.087 0.000 0.986 129 G CA 0.104 45.167 45.100 -0.062 0.000 0.643 129 G HN 0.700 nan 8.290 nan 0.000 0.522 130 V N 1.828 121.680 119.914 -0.103 0.000 2.867 130 V HA -0.030 4.090 4.120 -0.000 0.000 0.260 130 V C 2.149 178.233 176.094 -0.015 0.000 1.099 130 V CA 2.838 65.067 62.300 -0.119 0.000 1.122 130 V CB -0.166 31.620 31.823 -0.062 0.000 0.708 130 V HN 0.664 nan 8.190 nan 0.000 0.490 131 D N -0.429 119.966 120.400 -0.008 0.000 2.328 131 D HA 0.059 4.699 4.640 -0.000 0.000 0.221 131 D C 1.061 177.350 176.300 -0.017 0.000 1.072 131 D CA 0.724 54.721 54.000 -0.004 0.000 0.850 131 D CB -0.068 40.733 40.800 0.002 0.000 0.922 131 D HN 0.605 nan 8.370 nan 0.000 0.516 132 S N -0.804 114.879 115.700 -0.028 0.000 2.647 132 S HA 0.281 4.751 4.470 -0.000 0.000 0.284 132 S C 1.049 175.634 174.600 -0.025 0.000 1.134 132 S CA -0.612 57.572 58.200 -0.026 0.000 1.027 132 S CB 2.089 65.270 63.200 -0.031 0.000 1.180 132 S HN 0.024 nan 8.310 nan 0.000 0.521 133 E N 0.121 120.308 120.200 -0.022 0.000 2.127 133 E HA -0.058 4.292 4.350 -0.000 0.000 0.191 133 E C 1.759 178.347 176.600 -0.019 0.000 0.964 133 E CA 0.636 57.026 56.400 -0.017 0.000 0.832 133 E CB -0.132 29.560 29.700 -0.013 0.000 0.790 133 E HN 0.789 nan 8.360 nan 0.000 0.465 134 E N 0.674 120.860 120.200 -0.024 0.000 2.482 134 E HA 0.013 4.363 4.350 -0.000 0.000 0.196 134 E C 1.041 177.617 176.600 -0.041 0.000 1.047 134 E CA 0.834 57.218 56.400 -0.026 0.000 0.869 134 E CB -0.018 29.668 29.700 -0.023 0.000 0.836 134 E HN 0.269 nan 8.360 nan 0.000 0.520 135 G N 0.430 109.195 108.800 -0.058 0.000 2.645 135 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.239 135 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.239 135 G C -0.615 174.193 174.900 -0.154 0.000 1.331 135 G CA 0.018 45.053 45.100 -0.109 0.000 0.890 135 G HN 0.573 nan 8.290 nan 0.000 0.572 136 V N -0.396 119.350 119.914 -0.280 0.000 2.876 136 V HA 0.822 4.942 4.120 -0.000 0.000 0.312 136 V C 0.103 176.063 176.094 -0.224 0.000 1.085 136 V CA 0.333 62.473 62.300 -0.267 0.000 0.945 136 V CB 2.281 33.902 31.823 -0.337 0.000 1.017 136 V HN 1.402 nan 8.190 nan 0.000 0.428 137 T N 4.980 119.490 114.554 -0.073 0.000 2.797 137 T HA 0.595 4.945 4.350 -0.000 0.000 0.279 137 T C -0.737 174.020 174.700 0.095 0.000 0.991 137 T CA -0.213 61.910 62.100 0.037 0.000 0.979 137 T CB 1.004 69.892 68.868 0.034 0.000 0.943 137 T HN 0.818 nan 8.240 nan 0.000 0.444 138 c N 2.336 121.063 118.600 0.213 0.000 2.971 138 c HA 1.000 5.570 4.570 -0.000 0.000 0.310 138 c C -0.426 173.806 174.090 0.238 0.000 1.285 138 c CA -0.272 56.206 56.329 0.248 0.000 1.593 138 c CB 1.351 44.070 42.510 0.349 0.000 2.076 138 c HN 1.084 nan 8.230 nan 0.000 0.472 139 A N 0.768 123.730 122.820 0.236 0.000 2.594 139 A HA 0.847 5.167 4.320 -0.000 0.000 0.295 139 A C -1.603 176.007 177.584 0.044 0.000 1.071 139 A CA -0.418 51.675 52.037 0.093 0.000 0.685 139 A CB 1.564 20.587 19.000 0.037 0.000 1.285 139 A HN 1.595 nan 8.150 nan 0.000 0.405 140 V N 1.346 121.149 119.914 -0.184 0.000 2.777 140 V HA 0.557 4.677 4.120 -0.000 0.000 0.306 140 V C -1.118 174.739 176.094 -0.395 0.000 1.112 140 V CA -0.701 61.401 62.300 -0.330 0.000 0.917 140 V CB 1.863 33.262 31.823 -0.705 0.000 1.018 140 V HN 0.896 nan 8.190 nan 0.000 0.426 141 K N 5.721 125.896 120.400 -0.376 0.000 2.205 141 K HA 0.578 4.898 4.320 -0.000 0.000 0.279 141 K C -1.413 174.702 176.600 -0.807 0.000 1.027 141 K CA -0.064 55.981 56.287 -0.404 0.000 0.932 141 K CB 1.223 33.575 32.500 -0.247 0.000 1.032 141 K HN 0.553 nan 8.250 nan 0.000 0.466 142 F N 0.493 120.192 119.950 -0.419 0.000 2.469 142 F HA 0.627 5.153 4.527 -0.001 0.000 0.332 142 F C 0.810 176.442 175.800 -0.280 0.000 1.103 142 F CA -0.366 57.438 58.000 -0.327 0.000 0.979 142 F CB 2.320 41.336 39.000 0.027 0.000 1.137 142 F HN 0.645 nan 8.300 nan 0.000 0.463 143 G N 0.232 109.019 108.800 -0.023 0.000 2.488 143 G HA2 0.397 4.357 3.960 -0.000 0.000 0.301 143 G HA3 0.397 4.357 3.960 -0.000 0.000 0.301 143 G C -1.630 173.508 174.900 0.396 0.000 1.339 143 G CA -0.854 44.369 45.100 0.204 0.000 0.803 143 G HN 0.625 nan 8.290 nan 0.000 0.482 144 S N -0.872 115.059 115.700 0.385 0.000 2.585 144 S HA 0.258 4.728 4.470 -0.000 0.000 0.273 144 S C 0.732 175.613 174.600 0.469 0.000 1.339 144 S CA -0.171 58.272 58.200 0.406 0.000 1.028 144 S CB 0.554 63.978 63.200 0.375 0.000 0.906 144 S HN 0.600 nan 8.310 nan 0.000 0.528 145 W N 3.632 125.066 121.300 0.223 0.000 2.630 145 W HA 0.077 4.737 4.660 -0.001 0.000 0.271 145 W C 1.122 177.675 176.519 0.057 0.000 1.244 145 W CA 1.078 58.498 57.345 0.125 0.000 1.353 145 W CB 0.178 29.692 29.460 0.089 0.000 1.080 145 W HN 0.692 nan 8.180 nan 0.000 0.594 146 V N -3.283 116.714 119.914 0.137 0.000 3.548 146 V HA 0.276 4.395 4.120 -0.000 0.000 0.279 146 V C -0.474 175.541 176.094 -0.131 0.000 1.446 146 V CA -0.084 62.172 62.300 -0.073 0.000 1.023 146 V CB -0.801 30.936 31.823 -0.144 0.000 0.820 146 V HN -0.080 nan 8.190 nan 0.000 0.438 147 Y N 2.609 122.978 120.300 0.114 0.000 2.330 147 Y HA 0.715 5.265 4.550 -0.001 0.000 0.336 147 Y C 1.076 176.980 175.900 0.008 0.000 1.036 147 Y CA -0.077 58.069 58.100 0.076 0.000 1.125 147 Y CB 1.764 40.294 38.460 0.116 0.000 1.194 147 Y HN 0.304 nan 8.280 nan 0.000 0.469 148 S N 0.676 116.388 115.700 0.020 0.000 2.671 148 S HA 0.369 4.839 4.470 -0.000 0.000 0.272 148 S C 1.488 175.946 174.600 -0.238 0.000 1.174 148 S CA -0.221 57.731 58.200 -0.413 0.000 1.004 148 S CB 0.886 63.567 63.200 -0.866 0.000 1.077 148 S HN 0.882 nan 8.310 nan 0.000 0.553 149 G N -0.414 108.135 108.800 -0.419 0.000 2.509 149 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.218 149 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.218 149 G C 0.826 175.721 174.900 -0.008 0.000 1.124 149 G CA 0.174 45.157 45.100 -0.195 0.000 0.776 149 G HN 0.562 nan 8.290 nan 0.000 0.547 150 F N 0.960 120.819 119.950 -0.151 0.000 2.293 150 F HA 0.106 4.633 4.527 -0.000 0.000 0.300 150 F C 2.438 178.208 175.800 -0.049 0.000 1.086 150 F CA 0.872 58.819 58.000 -0.089 0.000 1.375 150 F CB -0.118 38.826 39.000 -0.092 0.000 1.045 150 F HN 0.233 nan 8.300 nan 0.000 0.516 151 E N -0.809 119.488 120.200 0.162 0.000 2.228 151 E HA 0.242 4.592 4.350 -0.000 0.000 0.197 151 E C 0.221 176.807 176.600 -0.023 0.000 0.909 151 E CA 0.435 56.885 56.400 0.083 0.000 0.911 151 E CB 0.621 30.453 29.700 0.221 0.000 0.887 151 E HN 0.064 nan 8.360 nan 0.000 0.481 152 I N 1.544 122.119 120.570 0.008 0.000 2.418 152 I HA 0.254 4.424 4.170 -0.000 0.000 0.287 152 I C -1.056 175.086 176.117 0.042 0.000 1.008 152 I CA -0.895 60.405 61.300 0.001 0.000 1.104 152 I CB 1.717 39.730 38.000 0.021 0.000 1.264 152 I HN -0.042 nan 8.210 nan 0.000 0.438 153 D N 6.987 127.414 120.400 0.044 0.000 2.168 153 D HA 0.529 5.168 4.640 -0.000 0.000 0.246 153 D C -0.871 175.470 176.300 0.068 0.000 1.050 153 D CA -0.129 53.901 54.000 0.050 0.000 0.857 153 D CB 1.434 42.262 40.800 0.046 0.000 1.169 153 D HN 0.295 nan 8.370 nan 0.000 0.453 154 L N 3.036 124.301 121.223 0.071 0.000 2.334 154 L HA 0.544 4.884 4.340 -0.000 0.000 0.275 154 L C 0.184 177.094 176.870 0.067 0.000 1.036 154 L CA -0.759 54.130 54.840 0.081 0.000 0.807 154 L CB 1.527 43.644 42.059 0.096 0.000 1.231 154 L HN 0.335 nan 8.230 nan 0.000 0.438 155 K N 1.054 121.492 120.400 0.064 0.000 2.527 155 K HA 0.581 4.901 4.320 -0.000 0.000 0.260 155 K C -1.292 175.333 176.600 0.043 0.000 0.937 155 K CA -0.541 55.776 56.287 0.050 0.000 0.826 155 K CB 2.345 34.871 32.500 0.044 0.000 1.359 155 K HN 0.650 nan 8.250 nan 0.000 0.434 156 T N -0.368 114.208 114.554 0.036 0.000 2.888 156 T HA 0.279 4.628 4.350 -0.000 0.000 0.284 156 T C 0.210 174.920 174.700 0.017 0.000 1.017 156 T CA -0.783 61.334 62.100 0.028 0.000 1.022 156 T CB 1.481 70.372 68.868 0.037 0.000 1.013 156 T HN 0.496 nan 8.240 nan 0.000 0.465 157 D N 0.560 120.964 120.400 0.007 0.000 2.277 157 D HA 0.107 4.746 4.640 -0.000 0.000 0.208 157 D C 0.841 177.145 176.300 0.006 0.000 0.962 157 D CA 1.120 55.121 54.000 0.002 0.000 0.865 157 D CB 0.485 41.280 40.800 -0.009 0.000 0.939 157 D HN 0.743 nan 8.370 nan 0.000 0.510 158 T N -1.574 112.987 114.554 0.012 0.000 2.786 158 T HA 0.109 4.459 4.350 -0.000 0.000 0.316 158 T C -0.678 174.034 174.700 0.020 0.000 1.503 158 T CA -0.645 61.464 62.100 0.014 0.000 1.019 158 T CB 1.352 70.225 68.868 0.009 0.000 1.415 158 T HN -0.403 nan 8.240 nan 0.000 0.496 159 D N 0.597 121.008 120.400 0.017 0.000 2.249 159 D HA 0.092 4.732 4.640 -0.000 0.000 0.205 159 D C 0.347 176.656 176.300 0.015 0.000 0.962 159 D CA 0.913 54.923 54.000 0.018 0.000 0.860 159 D CB 0.333 41.141 40.800 0.014 0.000 0.955 159 D HN 0.372 nan 8.370 nan 0.000 0.505 160 Q N 1.017 120.825 119.800 0.014 0.000 2.322 160 Q HA 0.230 4.569 4.340 -0.000 0.000 0.256 160 Q C -0.231 175.780 176.000 0.019 0.000 0.960 160 Q CA -0.401 55.409 55.803 0.012 0.000 0.934 160 Q CB 1.883 30.627 28.738 0.009 0.000 1.200 160 Q HN -0.071 nan 8.270 nan 0.000 0.435 161 V N 2.599 122.523 119.914 0.017 0.000 2.599 161 V HA -0.092 4.027 4.120 -0.000 0.000 0.300 161 V C 0.638 176.754 176.094 0.036 0.000 1.034 161 V CA -0.128 62.191 62.300 0.032 0.000 1.115 161 V CB 0.528 32.359 31.823 0.013 0.000 0.934 161 V HN 0.621 nan 8.190 nan 0.000 0.485 162 D N 4.503 124.932 120.400 0.049 0.000 2.346 162 D HA 0.077 4.716 4.640 -0.000 0.000 0.267 162 D C 0.574 176.919 176.300 0.076 0.000 1.320 162 D CA 0.344 54.373 54.000 0.049 0.000 0.951 162 D CB 0.408 41.231 40.800 0.039 0.000 1.079 162 D HN 0.493 nan 8.370 nan 0.000 0.509 163 L N 2.806 124.069 121.223 0.067 0.000 2.700 163 L HA 0.028 4.367 4.340 -0.000 0.000 0.234 163 L C 2.149 179.093 176.870 0.123 0.000 1.156 163 L CA -0.053 54.847 54.840 0.099 0.000 0.946 163 L CB -0.089 41.981 42.059 0.019 0.000 1.216 163 L HN 0.346 nan 8.230 nan 0.000 0.493 164 S N -0.735 115.018 115.700 0.089 0.000 2.442 164 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 164 S C 1.495 176.153 174.600 0.097 0.000 1.007 164 S CA 1.083 59.329 58.200 0.077 0.000 0.965 164 S CB -0.206 63.024 63.200 0.050 0.000 0.773 164 S HN 0.464 nan 8.310 nan 0.000 0.504 165 S N -0.646 115.124 115.700 0.117 0.000 2.711 165 S HA 0.340 4.809 4.470 -0.000 0.000 0.247 165 S C -0.430 174.256 174.600 0.144 0.000 1.079 165 S CA -0.877 57.386 58.200 0.105 0.000 1.050 165 S CB -0.734 62.502 63.200 0.060 0.000 0.885 165 S HN 0.487 nan 8.310 nan 0.000 0.498 166 Y N 2.873 123.221 120.300 0.079 0.000 2.377 166 Y HA 0.344 4.895 4.550 0.001 0.000 0.330 166 Y C 0.230 176.226 175.900 0.160 0.000 1.108 166 Y CA -1.123 57.041 58.100 0.107 0.000 1.308 166 Y CB 0.239 38.748 38.460 0.082 0.000 1.216 166 Y HN 0.429 nan 8.280 nan 0.000 0.518 167 Y N 6.294 126.339 120.300 -0.425 0.000 2.852 167 Y HA -0.005 4.545 4.550 0.000 0.000 0.343 167 Y C 1.028 176.924 175.900 -0.007 0.000 1.280 167 Y CA -0.150 57.819 58.100 -0.219 0.000 1.604 167 Y CB 0.186 38.468 38.460 -0.296 0.000 1.216 167 Y HN 0.840 nan 8.280 nan 0.000 0.541 168 A N 3.879 126.718 122.820 0.032 0.000 1.978 168 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 168 A C 1.869 179.252 177.584 -0.335 0.000 1.170 168 A CA 1.931 53.921 52.037 -0.079 0.000 0.636 168 A CB -0.393 18.608 19.000 0.003 0.000 0.810 168 A HN 0.646 nan 8.150 nan 0.000 0.448 169 S N -0.404 114.715 115.700 -0.968 0.000 2.601 169 S HA 0.239 4.708 4.470 -0.000 0.000 0.244 169 S C 0.568 174.684 174.600 -0.807 0.000 1.001 169 S CA 0.145 57.867 58.200 -0.797 0.000 0.984 169 S CB -0.100 62.778 63.200 -0.538 0.000 0.842 169 S HN 0.569 nan 8.310 nan 0.000 0.474 170 S N 1.691 116.973 115.700 -0.697 0.000 2.560 170 S HA 0.059 4.529 4.470 -0.000 0.000 0.276 170 S C 1.423 176.019 174.600 -0.006 0.000 1.350 170 S CA -0.055 58.082 58.200 -0.105 0.000 1.024 170 S CB 0.434 63.717 63.200 0.138 0.000 0.864 170 S HN 0.191 nan 8.310 nan 0.000 0.536 171 K N 1.538 121.985 120.400 0.080 0.000 2.288 171 K HA 0.025 4.344 4.320 -0.000 0.000 0.201 171 K C -0.422 175.998 176.600 -0.300 0.000 1.048 171 K CA 0.975 57.189 56.287 -0.121 0.000 0.956 171 K CB -0.180 32.225 32.500 -0.159 0.000 0.746 171 K HN 0.649 nan 8.250 nan 0.000 0.461 172 Y N 0.187 120.588 120.300 0.169 0.000 2.446 172 Y HA 0.296 4.845 4.550 -0.001 0.000 0.345 172 Y C 0.022 176.066 175.900 0.239 0.000 0.984 172 Y CA -1.185 57.057 58.100 0.237 0.000 1.058 172 Y CB 1.646 40.305 38.460 0.331 0.000 1.220 172 Y HN -0.130 nan 8.280 nan 0.000 0.455 173 E N 3.235 123.624 120.200 0.316 0.000 2.166 173 E HA 0.393 4.743 4.350 -0.000 0.000 0.275 173 E C -1.185 175.475 176.600 0.101 0.000 0.941 173 E CA -0.737 55.754 56.400 0.151 0.000 0.784 173 E CB 0.882 30.634 29.700 0.087 0.000 1.115 173 E HN 0.489 nan 8.360 nan 0.000 0.399 174 I N 6.486 126.981 120.570 -0.125 0.000 2.396 174 I HA 0.018 4.188 4.170 -0.000 0.000 0.289 174 I C 1.118 177.206 176.117 -0.049 0.000 1.056 174 I CA 0.229 61.447 61.300 -0.137 0.000 1.365 174 I CB 0.730 38.482 38.000 -0.413 0.000 1.407 174 I HN 0.795 nan 8.210 nan 0.000 0.509 175 L N 4.462 125.701 121.223 0.026 0.000 2.298 175 L HA 0.077 4.417 4.340 -0.000 0.000 0.209 175 L C 0.743 177.615 176.870 0.004 0.000 1.084 175 L CA 0.512 55.361 54.840 0.016 0.000 0.816 175 L CB -0.023 42.056 42.059 0.032 0.000 0.967 175 L HN 0.803 nan 8.230 nan 0.000 0.460 176 S N -0.849 114.858 115.700 0.011 0.000 2.552 176 S HA 0.760 5.230 4.470 -0.000 0.000 0.272 176 S C -1.235 173.365 174.600 0.000 0.000 1.150 176 S CA -0.319 57.882 58.200 0.002 0.000 0.849 176 S CB 2.242 65.449 63.200 0.011 0.000 1.113 176 S HN 0.079 nan 8.310 nan 0.000 0.458 177 A N 1.441 124.253 122.820 -0.013 0.000 2.437 177 A HA 0.839 5.159 4.320 -0.000 0.000 0.293 177 A C -0.587 176.984 177.584 -0.021 0.000 1.038 177 A CA -0.597 51.426 52.037 -0.023 0.000 0.708 177 A CB 1.856 20.835 19.000 -0.036 0.000 1.251 177 A HN 0.944 nan 8.150 nan 0.000 0.409 178 T N 2.421 116.954 114.554 -0.035 0.000 2.971 178 T HA 0.532 4.882 4.350 -0.000 0.000 0.304 178 T C -1.157 173.517 174.700 -0.043 0.000 1.038 178 T CA -0.386 61.699 62.100 -0.025 0.000 1.007 178 T CB 1.306 70.166 68.868 -0.013 0.000 1.055 178 T HN 0.748 nan 8.240 nan 0.000 0.451 179 Q N 1.718 121.511 119.800 -0.011 0.000 2.333 179 Q HA 0.719 5.059 4.340 -0.000 0.000 0.268 179 Q C -1.264 174.752 176.000 0.026 0.000 1.007 179 Q CA -1.046 54.762 55.803 0.007 0.000 0.810 179 Q CB 1.414 30.200 28.738 0.079 0.000 1.264 179 Q HN 0.489 nan 8.270 nan 0.000 0.452 180 T N 0.976 115.546 114.554 0.026 0.000 2.881 180 T HA 0.371 4.721 4.350 -0.000 0.000 0.291 180 T C -0.555 174.172 174.700 0.045 0.000 0.990 180 T CA -0.821 61.298 62.100 0.032 0.000 0.976 180 T CB 1.690 70.571 68.868 0.022 0.000 0.970 180 T HN 0.574 nan 8.240 nan 0.000 0.438 181 R N 2.397 122.927 120.500 0.050 0.000 2.489 181 R HA 0.237 4.577 4.340 -0.000 0.000 0.287 181 R C -0.512 175.821 176.300 0.055 0.000 1.053 181 R CA 0.121 56.255 56.100 0.057 0.000 1.036 181 R CB 0.474 30.806 30.300 0.053 0.000 0.966 181 R HN 0.661 nan 8.270 nan 0.000 0.432 182 Q N 2.312 122.150 119.800 0.064 0.000 2.394 182 Q HA 0.422 4.761 4.340 -0.000 0.000 0.273 182 Q C -1.473 174.571 176.000 0.075 0.000 1.089 182 Q CA -0.996 54.848 55.803 0.068 0.000 0.812 182 Q CB 3.088 31.869 28.738 0.072 0.000 1.353 182 Q HN 0.356 nan 8.270 nan 0.000 0.438 183 V N 2.533 122.492 119.914 0.075 0.000 2.349 183 V HA 0.261 4.381 4.120 -0.000 0.000 0.284 183 V C -0.724 175.418 176.094 0.081 0.000 1.014 183 V CA -0.619 61.715 62.300 0.057 0.000 0.826 183 V CB 1.501 33.352 31.823 0.048 0.000 1.009 183 V HN 0.702 nan 8.190 nan 0.000 0.431 184 Q N 2.255 122.105 119.800 0.084 0.000 2.230 184 Q HA 0.519 4.859 4.340 -0.000 0.000 0.253 184 Q C -1.055 174.967 176.000 0.036 0.000 0.919 184 Q CA -0.398 55.496 55.803 0.152 0.000 0.908 184 Q CB 1.338 30.241 28.738 0.275 0.000 1.245 184 Q HN 0.768 nan 8.270 nan 0.000 0.437 185 H N 2.040 121.216 119.070 0.177 0.000 2.685 185 H HA 0.262 4.818 4.556 -0.001 0.000 0.307 185 H C -0.903 174.571 175.328 0.244 0.000 1.017 185 H CA -0.482 55.662 56.048 0.160 0.000 1.237 185 H CB 0.293 30.108 29.762 0.088 0.000 1.409 185 H HN 0.501 nan 8.280 nan 0.000 0.488 186 Y N 0.571 120.909 120.300 0.063 0.000 2.335 186 Y HA -0.074 4.476 4.550 -0.000 0.000 0.348 186 Y C 2.062 177.980 175.900 0.031 0.000 1.280 186 Y CA -0.337 57.754 58.100 -0.015 0.000 1.504 186 Y CB 0.418 38.793 38.460 -0.142 0.000 1.366 186 Y HN 0.656 nan 8.280 nan 0.000 0.621 187 S N -0.932 114.866 115.700 0.164 0.000 2.399 187 S HA -0.186 4.284 4.470 -0.000 0.000 0.231 187 S C 1.720 176.372 174.600 0.087 0.000 1.022 187 S CA 1.282 59.536 58.200 0.091 0.000 0.983 187 S CB -1.148 62.075 63.200 0.039 0.000 0.803 187 S HN 0.809 nan 8.310 nan 0.000 0.480 188 C N 0.513 119.871 119.300 0.097 0.000 2.513 188 C HA 0.483 4.943 4.460 -0.000 0.000 0.292 188 C C 1.092 176.127 174.990 0.076 0.000 1.359 188 C CA -0.906 58.154 59.018 0.070 0.000 1.778 188 C CB -1.281 26.493 27.740 0.056 0.000 2.180 188 C HN 0.613 nan 8.230 nan 0.000 0.509 189 C N 2.410 121.767 119.300 0.095 0.000 2.319 189 C HA 0.500 4.960 4.460 -0.000 0.000 0.323 189 C C -0.864 174.186 174.990 0.100 0.000 1.277 189 C CA -1.110 57.961 59.018 0.089 0.000 1.517 189 C CB 0.627 28.421 27.740 0.090 0.000 2.206 189 C HN 0.440 nan 8.230 nan 0.000 0.486 190 P HA -0.103 nan 4.420 nan 0.000 0.225 190 P C 0.354 177.660 177.300 0.010 0.000 1.148 190 P CA 1.314 64.479 63.100 0.107 0.000 0.779 190 P CB 0.134 31.910 31.700 0.125 0.000 0.780 191 E N 1.328 121.402 120.200 -0.210 0.000 2.223 191 E HA 0.265 4.615 4.350 -0.000 0.000 0.282 191 E C -2.618 173.516 176.600 -0.777 0.000 1.046 191 E CA -2.810 53.079 56.400 -0.851 0.000 0.857 191 E CB 0.106 29.223 29.700 -0.972 0.000 1.055 191 E HN 0.133 nan 8.360 nan 0.000 0.409 192 P HA 0.049 nan 4.420 nan 0.000 0.270 192 P C -1.159 175.669 177.300 -0.786 0.000 1.227 192 P CA 0.247 62.862 63.100 -0.809 0.000 0.788 192 P CB 0.150 31.500 31.700 -0.582 0.000 0.926 193 Y N 0.133 120.176 120.300 -0.429 0.000 2.477 193 Y HA 0.535 5.085 4.550 -0.001 0.000 0.347 193 Y C -0.083 175.747 175.900 -0.116 0.000 0.981 193 Y CA -0.649 57.289 58.100 -0.270 0.000 1.033 193 Y CB 1.367 39.609 38.460 -0.364 0.000 1.245 193 Y HN 0.088 nan 8.280 nan 0.000 0.455 194 I N 2.965 123.589 120.570 0.091 0.000 2.465 194 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 194 I C -0.880 175.330 176.117 0.156 0.000 1.014 194 I CA -0.661 60.696 61.300 0.095 0.000 1.093 194 I CB 1.669 39.701 38.000 0.054 0.000 1.267 194 I HN 0.671 nan 8.210 nan 0.000 0.431 195 D N 4.344 124.825 120.400 0.136 0.000 2.523 195 D HA 0.686 5.325 4.640 -0.000 0.000 0.236 195 D C -1.392 174.961 176.300 0.089 0.000 1.094 195 D CA -0.723 53.342 54.000 0.108 0.000 0.942 195 D CB 1.808 42.657 40.800 0.083 0.000 1.447 195 D HN 0.125 nan 8.370 nan 0.000 0.479 196 V N 1.238 121.210 119.914 0.097 0.000 2.384 196 V HA 0.396 4.516 4.120 -0.000 0.000 0.287 196 V C -0.487 175.653 176.094 0.076 0.000 1.020 196 V CA -0.868 61.498 62.300 0.111 0.000 0.850 196 V CB 1.083 33.016 31.823 0.184 0.000 0.987 196 V HN 0.593 nan 8.190 nan 0.000 0.436 197 N N 4.015 122.732 118.700 0.028 0.000 2.408 197 N HA 0.319 5.059 4.740 -0.000 0.000 0.257 197 N C -0.884 174.585 175.510 -0.067 0.000 1.064 197 N CA -0.362 52.677 53.050 -0.019 0.000 0.952 197 N CB 1.187 39.670 38.487 -0.006 0.000 1.093 197 N HN 0.553 nan 8.380 nan 0.000 0.490 198 L N 5.246 126.387 121.223 -0.137 0.000 2.257 198 L HA 0.479 4.819 4.340 -0.000 0.000 0.290 198 L C -1.206 175.559 176.870 -0.175 0.000 1.044 198 L CA -0.459 54.225 54.840 -0.260 0.000 0.810 198 L CB 0.885 42.651 42.059 -0.489 0.000 1.193 198 L HN 0.286 nan 8.230 nan 0.000 0.425 199 V N 6.421 126.267 119.914 -0.113 0.000 2.398 199 V HA 0.417 4.536 4.120 -0.000 0.000 0.282 199 V C -0.407 175.685 176.094 -0.003 0.000 1.014 199 V CA -0.692 61.587 62.300 -0.034 0.000 0.838 199 V CB 1.457 33.275 31.823 -0.009 0.000 1.018 199 V HN 0.594 nan 8.190 nan 0.000 0.432 200 V N 3.410 123.351 119.914 0.044 0.000 2.513 200 V HA 0.717 4.836 4.120 -0.000 0.000 0.299 200 V C -0.423 175.817 176.094 0.243 0.000 1.035 200 V CA -0.571 61.785 62.300 0.093 0.000 0.889 200 V CB 1.717 33.560 31.823 0.033 0.000 0.988 200 V HN 0.854 nan 8.190 nan 0.000 0.440 201 K N 5.955 126.480 120.400 0.207 0.000 2.235 201 K HA 0.697 5.017 4.320 -0.000 0.000 0.266 201 K C -1.257 175.515 176.600 0.287 0.000 0.980 201 K CA -0.561 55.846 56.287 0.200 0.000 0.849 201 K CB 1.256 33.803 32.500 0.079 0.000 1.098 201 K HN 0.832 nan 8.250 nan 0.000 0.445 202 F N 1.191 121.160 119.950 0.032 0.000 2.715 202 F HA 0.641 5.168 4.527 0.000 0.000 0.318 202 F C -1.296 174.563 175.800 0.099 0.000 1.141 202 F CA -1.222 56.812 58.000 0.057 0.000 0.950 202 F CB 0.959 40.006 39.000 0.078 0.000 1.374 202 F HN 0.585 nan 8.300 nan 0.000 0.477 203 R N -0.330 120.308 120.500 0.229 0.000 2.752 203 R HA 0.534 4.874 4.340 -0.000 0.000 0.271 203 R C -1.396 175.055 176.300 0.251 0.000 1.026 203 R CA -1.050 55.124 56.100 0.124 0.000 0.901 203 R CB 1.676 31.993 30.300 0.029 0.000 1.243 203 R HN 0.760 nan 8.270 nan 0.000 0.463 204 E N 0.296 120.555 120.200 0.099 0.000 2.421 204 E HA 0.103 4.453 4.350 -0.000 0.000 0.253 204 E C 0.306 176.875 176.600 -0.052 0.000 1.277 204 E CA -0.237 56.109 56.400 -0.090 0.000 0.968 204 E CB 0.820 30.443 29.700 -0.129 0.000 1.040 204 E HN 0.461 nan 8.360 nan 0.000 0.512 205 R N -0.448 119.994 120.500 -0.097 0.000 2.125 205 R HA 0.223 4.562 4.340 -0.000 0.000 0.195 205 R C 0.530 176.803 176.300 -0.045 0.000 1.138 205 R CA 1.200 57.269 56.100 -0.052 0.000 1.123 205 R CB 0.701 30.967 30.300 -0.057 0.000 1.049 205 R HN 0.457 nan 8.270 nan 0.000 0.503 206 R N 0.000 120.468 120.500 -0.054 0.000 2.786 206 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 206 R CA 0.000 nan 56.100 nan 0.000 0.921 206 R CB 0.000 nan 30.300 nan 0.000 0.687 206 R HN 0.000 nan 8.270 nan 0.000 0.535