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 1qrn_1_E DATA FIRST_RESID 3 DATA SEQUENCE GVTQTPKFQV LKTGQSMTLQ cAQDMNHEYM SWYRQDPGMG LRLIHYSVGA DATA SEQUENCE GITDQGEVPN GXYNVSRSTT EDFPLRLLSA APSQTSVYFc ASRPGLAGGR DATA SEQUENCE PXEQYFGPGT RLTTEDLKNV FPPEVAVFEP SAEEISHTQK ATLVcLATGF DATA SEQUENCE YPDHVELSWW VNGKEVHSGV STDPQPLKEQ PALNDSRYAL SSRLRVSATF DATA SEQUENCE WQNPRNHFRc QVQFYGLSEN DEWTQDRAKP VTQIVSAEAW GRAD 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 3 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.849 174.900 -0.086 0.000 0.946 3 G CA 0.000 45.017 45.100 -0.138 0.000 0.502 4 V N 2.066 121.951 119.914 -0.048 0.000 2.370 4 V HA 0.612 4.732 4.120 -0.000 0.000 0.279 4 V C 0.232 176.322 176.094 -0.006 0.000 1.029 4 V CA 0.089 62.377 62.300 -0.019 0.000 0.870 4 V CB 0.760 32.587 31.823 0.007 0.000 0.984 4 V HN 1.030 nan 8.190 nan 0.000 0.451 5 T N 2.881 117.431 114.554 -0.008 0.000 2.855 5 T HA 0.811 5.161 4.350 -0.000 0.000 0.281 5 T C -0.751 173.957 174.700 0.015 0.000 1.007 5 T CA -0.823 61.280 62.100 0.004 0.000 1.009 5 T CB 1.815 70.683 68.868 0.001 0.000 0.983 5 T HN 0.774 nan 8.240 nan 0.000 0.455 6 Q N 0.472 120.286 119.800 0.024 0.000 2.377 6 Q HA 0.716 5.056 4.340 -0.000 0.000 0.279 6 Q C -1.375 174.646 176.000 0.036 0.000 1.049 6 Q CA -1.145 54.690 55.803 0.054 0.000 0.825 6 Q CB 2.177 30.962 28.738 0.078 0.000 1.401 6 Q HN 0.821 nan 8.270 nan 0.000 0.404 7 T N -1.257 113.326 114.554 0.050 0.000 2.900 7 T HA 0.705 5.055 4.350 -0.000 0.000 0.303 7 T C -2.794 171.911 174.700 0.009 0.000 1.142 7 T CA -1.664 60.441 62.100 0.008 0.000 1.007 7 T CB 1.820 70.695 68.868 0.011 0.000 1.156 7 T HN 0.535 nan 8.240 nan 0.000 0.490 8 P HA 0.329 nan 4.420 nan 0.000 0.289 8 P C 0.254 177.462 177.300 -0.152 0.000 1.299 8 P CA -0.525 62.537 63.100 -0.064 0.000 0.766 8 P CB 1.492 33.165 31.700 -0.046 0.000 1.226 9 K N -1.217 119.037 120.400 -0.243 0.000 2.168 9 K HA 0.123 4.443 4.320 -0.000 0.000 0.201 9 K C 0.006 176.088 176.600 -0.864 0.000 1.049 9 K CA 0.807 56.782 56.287 -0.520 0.000 0.974 9 K CB 0.144 32.325 32.500 -0.531 0.000 0.792 9 K HN 0.339 nan 8.250 nan 0.000 0.463 10 F N -0.187 119.511 119.950 -0.420 0.000 2.603 10 F HA 0.400 4.927 4.527 -0.000 0.000 0.317 10 F C -0.658 175.017 175.800 -0.208 0.000 1.066 10 F CA -0.893 56.816 58.000 -0.486 0.000 0.941 10 F CB 2.124 40.709 39.000 -0.693 0.000 1.291 10 F HN -0.183 nan 8.300 nan 0.000 0.472 11 Q N 1.080 120.965 119.800 0.141 0.000 2.352 11 Q HA 0.686 5.026 4.340 -0.000 0.000 0.270 11 Q C -2.231 173.904 176.000 0.225 0.000 1.006 11 Q CA -0.547 55.342 55.803 0.144 0.000 0.880 11 Q CB 2.351 31.114 28.738 0.043 0.000 1.392 11 Q HN 0.452 nan 8.270 nan 0.000 0.401 12 V N 4.347 124.350 119.914 0.149 0.000 2.555 12 V HA 0.729 4.849 4.120 -0.000 0.000 0.302 12 V C -0.479 175.679 176.094 0.107 0.000 1.038 12 V CA -0.612 61.765 62.300 0.128 0.000 0.887 12 V CB 1.593 33.477 31.823 0.102 0.000 0.991 12 V HN 0.774 nan 8.190 nan 0.000 0.434 13 L N 2.929 124.219 121.223 0.112 0.000 2.424 13 L HA 0.754 5.094 4.340 -0.000 0.000 0.258 13 L C -0.080 176.848 176.870 0.097 0.000 0.995 13 L CA -0.798 54.093 54.840 0.086 0.000 0.821 13 L CB 2.316 44.407 42.059 0.054 0.000 1.383 13 L HN 0.706 nan 8.230 nan 0.000 0.410 14 K N 0.155 120.601 120.400 0.076 0.000 2.159 14 K HA 0.565 4.885 4.320 -0.000 0.000 0.266 14 K C -0.007 176.621 176.600 0.047 0.000 0.975 14 K CA -0.653 55.676 56.287 0.071 0.000 0.865 14 K CB 1.084 33.622 32.500 0.063 0.000 1.087 14 K HN 0.598 nan 8.250 nan 0.000 0.446 15 T N 2.046 116.628 114.554 0.046 0.000 2.542 15 T HA 0.303 4.653 4.350 -0.000 0.000 0.246 15 T C 1.472 176.180 174.700 0.013 0.000 1.052 15 T CA 1.948 64.064 62.100 0.027 0.000 1.251 15 T CB -0.708 68.175 68.868 0.026 0.000 1.031 15 T HN 1.609 nan 8.240 nan 0.000 0.498 16 G N 3.046 111.847 108.800 0.002 0.000 2.336 16 G HA2 -0.146 3.814 3.960 -0.000 0.000 0.194 16 G HA3 -0.146 3.814 3.960 -0.000 0.000 0.194 16 G C 0.055 174.951 174.900 -0.008 0.000 0.999 16 G CA -0.557 44.540 45.100 -0.006 0.000 0.669 16 G HN 0.627 nan 8.290 nan 0.000 0.482 17 Q N 0.705 120.505 119.800 -0.001 0.000 2.417 17 Q HA 0.583 4.923 4.340 -0.000 0.000 0.241 17 Q C -0.221 175.766 176.000 -0.021 0.000 1.008 17 Q CA 0.299 56.100 55.803 -0.003 0.000 0.901 17 Q CB 0.882 29.627 28.738 0.010 0.000 1.259 17 Q HN 0.221 nan 8.270 nan 0.000 0.489 18 S N 1.568 117.254 115.700 -0.024 0.000 2.429 18 S HA 0.475 4.945 4.470 -0.000 0.000 0.302 18 S C -0.846 173.728 174.600 -0.045 0.000 1.115 18 S CA -0.529 57.647 58.200 -0.039 0.000 1.095 18 S CB 0.742 63.922 63.200 -0.034 0.000 0.987 18 S HN 0.419 nan 8.310 nan 0.000 0.474 19 M N 3.322 122.881 119.600 -0.069 0.000 2.465 19 M HA 0.546 5.026 4.480 -0.000 0.000 0.316 19 M C -0.651 175.580 176.300 -0.116 0.000 1.121 19 M CA -0.116 55.134 55.300 -0.084 0.000 0.934 19 M CB 2.137 34.677 32.600 -0.100 0.000 1.692 19 M HN 0.460 nan 8.290 nan 0.000 0.444 20 T N 5.168 119.657 114.554 -0.108 0.000 2.906 20 T HA 0.639 4.989 4.350 -0.000 0.000 0.302 20 T C -1.567 173.056 174.700 -0.128 0.000 1.002 20 T CA -0.590 61.434 62.100 -0.127 0.000 0.988 20 T CB 0.128 68.949 68.868 -0.078 0.000 0.972 20 T HN 0.538 nan 8.240 nan 0.000 0.447 21 L N 5.646 126.739 121.223 -0.217 0.000 2.315 21 L HA 0.419 4.759 4.340 -0.000 0.000 0.283 21 L C 0.733 177.635 176.870 0.053 0.000 1.089 21 L CA -0.046 54.707 54.840 -0.145 0.000 0.833 21 L CB 0.846 42.683 42.059 -0.371 0.000 1.170 21 L HN 0.542 nan 8.230 nan 0.000 0.442 22 Q N 2.348 122.217 119.800 0.115 0.000 2.267 22 Q HA 0.329 4.669 4.340 -0.000 0.000 0.255 22 Q C -0.511 175.633 176.000 0.240 0.000 0.923 22 Q CA -0.078 55.822 55.803 0.161 0.000 0.925 22 Q CB 2.113 30.903 28.738 0.086 0.000 1.195 22 Q HN 0.710 nan 8.270 nan 0.000 0.417 23 c N 1.803 120.552 118.600 0.248 0.000 2.535 23 c HA 0.889 5.459 4.570 -0.000 0.000 0.319 23 c C -0.963 173.188 174.090 0.102 0.000 1.171 23 c CA -0.177 56.234 56.329 0.136 0.000 1.394 23 c CB 0.707 43.213 42.510 -0.006 0.000 1.990 23 c HN 0.901 nan 8.230 nan 0.000 0.466 24 A N 5.083 127.933 122.820 0.049 0.000 2.515 24 A HA 0.933 5.253 4.320 -0.000 0.000 0.296 24 A C -1.412 176.176 177.584 0.007 0.000 1.094 24 A CA -0.328 51.734 52.037 0.042 0.000 0.718 24 A CB 1.898 20.920 19.000 0.037 0.000 1.307 24 A HN 0.991 nan 8.150 nan 0.000 0.408 25 Q N 1.046 120.844 119.800 -0.002 0.000 2.340 25 Q HA 0.332 4.672 4.340 -0.000 0.000 0.276 25 Q C -1.850 174.114 176.000 -0.060 0.000 1.048 25 Q CA -0.331 55.447 55.803 -0.042 0.000 0.832 25 Q CB 2.188 30.901 28.738 -0.043 0.000 1.373 25 Q HN 0.796 nan 8.270 nan 0.000 0.409 26 D N 3.764 124.108 120.400 -0.094 0.000 2.593 26 D HA 0.174 4.813 4.640 -0.000 0.000 0.241 26 D C 0.317 176.538 176.300 -0.131 0.000 1.257 26 D CA -0.157 53.791 54.000 -0.086 0.000 0.828 26 D CB 0.028 40.790 40.800 -0.063 0.000 1.049 26 D HN 0.610 nan 8.370 nan 0.000 0.490 27 M N -0.111 119.347 119.600 -0.236 0.000 2.419 27 M HA 0.158 4.638 4.480 -0.000 0.000 0.252 27 M C -0.122 176.057 176.300 -0.201 0.000 1.143 27 M CA -0.331 54.771 55.300 -0.330 0.000 0.985 27 M CB -0.077 32.072 32.600 -0.752 0.000 1.489 27 M HN -0.186 nan 8.290 nan 0.000 0.484 28 N N 1.604 120.253 118.700 -0.084 0.000 2.727 28 N HA -0.191 4.549 4.740 -0.000 0.000 0.249 28 N C -0.817 174.776 175.510 0.139 0.000 1.048 28 N CA 0.900 53.963 53.050 0.021 0.000 0.714 28 N CB -1.635 36.869 38.487 0.028 0.000 0.959 28 N HN 0.642 nan 8.380 nan 0.000 0.544 29 H N -0.041 119.039 119.070 0.016 0.000 2.481 29 H HA 0.179 4.735 4.556 -0.000 0.000 0.339 29 H C 0.923 176.257 175.328 0.011 0.000 1.131 29 H CA -0.433 55.626 56.048 0.019 0.000 1.301 29 H CB 1.403 31.177 29.762 0.020 0.000 1.476 29 H HN 0.141 nan 8.280 nan 0.000 0.529 30 E N 1.240 121.517 120.200 0.128 0.000 2.511 30 E HA -0.028 4.322 4.350 -0.000 0.000 0.209 30 E C -0.826 175.808 176.600 0.058 0.000 0.986 30 E CA -0.036 56.396 56.400 0.052 0.000 0.974 30 E CB 0.731 30.439 29.700 0.013 0.000 1.030 30 E HN 0.355 nan 8.360 nan 0.000 0.490 31 Y N 1.597 121.850 120.300 -0.078 0.000 2.464 31 Y HA 0.425 4.975 4.550 0.000 0.000 0.326 31 Y C -0.917 174.915 175.900 -0.114 0.000 0.969 31 Y CA -1.128 56.910 58.100 -0.103 0.000 1.270 31 Y CB -0.031 38.372 38.460 -0.095 0.000 1.103 31 Y HN -0.160 nan 8.280 nan 0.000 0.491 32 M N 3.594 123.272 119.600 0.131 0.000 2.508 32 M HA 0.607 5.087 4.480 -0.000 0.000 0.327 32 M C -0.376 175.944 176.300 0.034 0.000 1.160 32 M CA -0.535 54.730 55.300 -0.058 0.000 0.980 32 M CB 2.151 34.641 32.600 -0.182 0.000 1.693 32 M HN 0.389 nan 8.290 nan 0.000 0.452 33 S N 0.442 116.179 115.700 0.061 0.000 2.595 33 S HA 0.620 5.090 4.470 -0.000 0.000 0.281 33 S C -1.984 172.633 174.600 0.027 0.000 1.117 33 S CA -0.814 57.476 58.200 0.149 0.000 0.873 33 S CB 1.538 64.655 63.200 -0.139 0.000 1.108 33 S HN 0.663 nan 8.310 nan 0.000 0.477 34 W N 1.280 122.621 121.300 0.068 0.000 2.587 34 W HA 0.668 5.328 4.660 -0.000 0.000 0.324 34 W C -1.238 175.184 176.519 -0.162 0.000 1.040 34 W CA -0.389 56.970 57.345 0.023 0.000 1.222 34 W CB 1.109 30.560 29.460 -0.015 0.000 1.381 34 W HN 0.596 nan 8.180 nan 0.000 0.483 35 Y N 1.621 122.203 120.300 0.471 0.000 2.570 35 Y HA 0.609 5.159 4.550 -0.000 0.000 0.345 35 Y C -0.154 175.872 175.900 0.210 0.000 1.014 35 Y CA -1.505 56.779 58.100 0.306 0.000 1.063 35 Y CB 2.160 40.829 38.460 0.349 0.000 1.272 35 Y HN 0.338 nan 8.280 nan 0.000 0.477 36 R N 0.777 121.389 120.500 0.186 0.000 2.575 36 R HA 0.553 4.893 4.340 -0.000 0.000 0.293 36 R C -1.672 174.622 176.300 -0.010 0.000 0.983 36 R CA -0.948 55.037 56.100 -0.192 0.000 0.887 36 R CB 1.773 31.761 30.300 -0.519 0.000 1.184 36 R HN 0.657 nan 8.270 nan 0.000 0.445 37 Q N 2.095 121.895 119.800 0.001 0.000 2.316 37 Q HA 0.336 4.676 4.340 -0.000 0.000 0.264 37 Q C -1.398 174.610 176.000 0.013 0.000 0.987 37 Q CA -0.713 55.132 55.803 0.071 0.000 0.852 37 Q CB 1.688 30.555 28.738 0.214 0.000 1.287 37 Q HN 0.787 nan 8.270 nan 0.000 0.448 38 D N 4.850 125.261 120.400 0.018 0.000 2.819 38 D HA 0.231 4.871 4.640 -0.000 0.000 0.232 38 D C -1.840 174.476 176.300 0.027 0.000 1.160 38 D CA -1.282 52.731 54.000 0.022 0.000 0.858 38 D CB 1.826 42.639 40.800 0.022 0.000 1.610 38 D HN 0.285 nan 8.370 nan 0.000 0.481 39 P HA -0.209 nan 4.420 nan 0.000 0.218 39 P C 1.191 178.505 177.300 0.022 0.000 1.152 39 P CA 1.331 64.449 63.100 0.029 0.000 0.857 39 P CB 0.240 31.964 31.700 0.040 0.000 0.787 40 G N -1.957 106.858 108.800 0.026 0.000 2.683 40 G HA2 0.049 4.009 3.960 -0.000 0.000 0.213 40 G HA3 0.049 4.009 3.960 -0.000 0.000 0.213 40 G C 1.252 176.163 174.900 0.019 0.000 1.142 40 G CA 0.322 45.436 45.100 0.022 0.000 0.793 40 G HN 0.233 nan 8.290 nan 0.000 0.534 41 M N -0.805 118.807 119.600 0.020 0.000 2.296 41 M HA 0.378 4.858 4.480 -0.000 0.000 0.291 41 M C 1.351 177.658 176.300 0.013 0.000 1.013 41 M CA 0.776 56.088 55.300 0.020 0.000 1.089 41 M CB 1.521 34.139 32.600 0.030 0.000 1.677 41 M HN 0.295 nan 8.290 nan 0.000 0.584 42 G N 1.470 110.274 108.800 0.006 0.000 2.509 42 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.259 42 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.259 42 G C -0.473 174.428 174.900 0.002 0.000 1.169 42 G CA -0.622 44.471 45.100 -0.013 0.000 0.953 42 G HN 0.246 nan 8.290 nan 0.000 0.563 43 L N 1.137 122.347 121.223 -0.020 0.000 2.326 43 L HA 0.652 4.992 4.340 -0.000 0.000 0.278 43 L C 0.906 177.860 176.870 0.140 0.000 1.092 43 L CA -0.248 54.607 54.840 0.025 0.000 0.810 43 L CB 1.082 43.049 42.059 -0.153 0.000 1.153 43 L HN 0.530 nan 8.230 nan 0.000 0.439 44 R N 2.951 123.603 120.500 0.254 0.000 2.538 44 R HA 0.389 4.729 4.340 -0.000 0.000 0.292 44 R C -1.289 175.165 176.300 0.256 0.000 1.008 44 R CA -1.046 55.186 56.100 0.221 0.000 0.896 44 R CB 2.327 32.693 30.300 0.110 0.000 1.187 44 R HN 0.335 nan 8.270 nan 0.000 0.440 45 L N 4.019 125.340 121.223 0.163 0.000 2.416 45 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 45 L C 0.500 177.333 176.870 -0.062 0.000 1.161 45 L CA 0.759 55.541 54.840 -0.096 0.000 0.845 45 L CB 0.569 42.546 42.059 -0.136 0.000 1.119 45 L HN 0.721 nan 8.230 nan 0.000 0.464 46 I N 2.799 123.312 120.570 -0.094 0.000 3.136 46 I HA 0.179 4.349 4.170 -0.000 0.000 0.262 46 I C 0.071 176.011 176.117 -0.295 0.000 1.132 46 I CA -0.139 61.048 61.300 -0.189 0.000 1.450 46 I CB 0.041 37.868 38.000 -0.288 0.000 1.315 46 I HN 0.478 nan 8.210 nan 0.000 0.460 47 H N -0.523 118.660 119.070 0.188 0.000 3.046 47 H HA 0.462 5.018 4.556 -0.000 0.000 0.361 47 H C -1.727 173.935 175.328 0.557 0.000 1.235 47 H CA -0.651 55.595 56.048 0.331 0.000 1.146 47 H CB 2.407 32.318 29.762 0.248 0.000 1.859 47 H HN 0.036 nan 8.280 nan 0.000 0.548 48 Y N -1.022 119.568 120.300 0.482 0.000 2.638 48 Y HA 0.610 5.160 4.550 -0.000 0.000 0.335 48 Y C -1.194 174.786 175.900 0.134 0.000 1.155 48 Y CA -1.052 57.261 58.100 0.355 0.000 1.046 48 Y CB 1.637 40.259 38.460 0.271 0.000 1.303 48 Y HN 0.461 nan 8.280 nan 0.000 0.460 49 S N 1.385 116.948 115.700 -0.227 0.000 2.720 49 S HA 0.414 4.884 4.470 -0.000 0.000 0.278 49 S C -0.028 174.373 174.600 -0.332 0.000 1.172 49 S CA -0.168 57.763 58.200 -0.449 0.000 1.019 49 S CB 0.912 63.724 63.200 -0.646 0.000 1.049 49 S HN 1.521 nan 8.310 nan 0.000 0.483 50 V N 2.403 122.067 119.914 -0.418 0.000 3.380 50 V HA 0.598 4.718 4.120 -0.000 0.000 0.268 50 V C 1.024 176.981 176.094 -0.228 0.000 1.168 50 V CA 1.042 63.078 62.300 -0.440 0.000 1.156 50 V CB -1.023 30.528 31.823 -0.453 0.000 0.785 50 V HN 1.076 nan 8.190 nan 0.000 0.487 51 G N -1.301 107.380 108.800 -0.199 0.000 2.368 51 G HA2 0.578 4.538 3.960 -0.000 0.000 0.293 51 G HA3 0.578 4.538 3.960 -0.000 0.000 0.293 51 G C -0.698 174.130 174.900 -0.120 0.000 1.467 51 G CA -0.458 44.566 45.100 -0.127 0.000 0.804 51 G HN 0.800 nan 8.290 nan 0.000 0.535 52 A N -0.663 122.112 122.820 -0.075 0.000 2.546 52 A HA 0.548 4.868 4.320 -0.000 0.000 0.243 52 A C 1.757 179.311 177.584 -0.049 0.000 1.063 52 A CA 1.784 53.790 52.037 -0.051 0.000 0.757 52 A CB -0.319 18.666 19.000 -0.025 0.000 0.991 52 A HN 2.868 nan 8.150 nan 0.000 0.503 53 G N 1.411 110.189 108.800 -0.037 0.000 2.234 53 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.260 53 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.260 53 G C 0.133 175.001 174.900 -0.052 0.000 0.987 53 G CA 0.453 45.533 45.100 -0.032 0.000 0.625 53 G HN 0.922 nan 8.290 nan 0.000 0.532 54 I N 1.662 122.179 120.570 -0.088 0.000 2.330 54 I HA 0.559 4.729 4.170 -0.000 0.000 0.289 54 I C 0.137 176.155 176.117 -0.165 0.000 1.001 54 I CA -0.386 60.840 61.300 -0.123 0.000 1.193 54 I CB 1.961 39.872 38.000 -0.149 0.000 1.345 54 I HN 0.098 nan 8.210 nan 0.000 0.461 55 T N 3.796 118.268 114.554 -0.137 0.000 2.893 55 T HA 0.487 4.837 4.350 -0.000 0.000 0.293 55 T C -1.556 173.048 174.700 -0.161 0.000 1.027 55 T CA -0.445 61.574 62.100 -0.134 0.000 0.988 55 T CB 1.825 70.690 68.868 -0.004 0.000 1.043 55 T HN 0.636 nan 8.240 nan 0.000 0.461 56 D N 1.990 122.243 120.400 -0.244 0.000 2.756 56 D HA 0.339 4.979 4.640 -0.000 0.000 0.226 56 D C -0.521 175.885 176.300 0.178 0.000 1.186 56 D CA -0.482 53.439 54.000 -0.131 0.000 0.845 56 D CB 1.912 42.523 40.800 -0.315 0.000 1.610 56 D HN 0.723 nan 8.370 nan 0.000 0.465 57 Q N 1.222 121.202 119.800 0.300 0.000 2.417 57 Q HA 0.552 4.892 4.340 -0.000 0.000 0.241 57 Q C 0.213 176.381 176.000 0.280 0.000 1.008 57 Q CA -0.569 55.428 55.803 0.324 0.000 0.901 57 Q CB 1.335 30.197 28.738 0.207 0.000 1.259 57 Q HN 0.414 nan 8.270 nan 0.000 0.489 58 G N 0.428 109.292 108.800 0.107 0.000 3.310 58 G HA2 0.026 3.986 3.960 -0.000 0.000 0.176 58 G HA3 0.026 3.986 3.960 -0.000 0.000 0.176 58 G C 0.209 175.128 174.900 0.033 0.000 1.307 58 G CA -0.047 45.109 45.100 0.093 0.000 0.935 58 G HN 0.836 nan 8.290 nan 0.000 0.628 59 E N -1.233 118.974 120.200 0.013 0.000 2.076 59 E HA -0.010 4.340 4.350 -0.000 0.000 0.190 59 E C 0.916 177.533 176.600 0.029 0.000 0.979 59 E CA 1.050 57.467 56.400 0.028 0.000 0.807 59 E CB 0.159 29.883 29.700 0.041 0.000 0.761 59 E HN 0.280 nan 8.360 nan 0.000 0.454 60 V N -1.263 118.661 119.914 0.017 0.000 2.405 60 V HA 0.347 4.467 4.120 -0.000 0.000 0.253 60 V C -2.246 173.882 176.094 0.057 0.000 0.963 60 V CA -1.132 61.201 62.300 0.055 0.000 1.003 60 V CB 0.985 32.865 31.823 0.094 0.000 1.251 60 V HN 0.022 nan 8.190 nan 0.000 0.520 61 P HA 0.011 nan 4.420 nan 0.000 0.237 61 P C 0.243 177.637 177.300 0.156 0.000 1.178 61 P CA 0.281 63.296 63.100 -0.141 0.000 0.766 61 P CB 0.220 31.779 31.700 -0.234 0.000 0.876 62 N N 1.364 120.151 118.700 0.144 0.000 2.452 62 N HA 0.267 5.007 4.740 -0.000 0.000 0.266 62 N C 1.165 176.650 175.510 -0.041 0.000 1.209 62 N CA 1.563 54.662 53.050 0.082 0.000 0.929 62 N CB 0.138 38.654 38.487 0.048 0.000 1.063 62 N HN 0.209 nan 8.380 nan 0.000 0.472 66 N N 0.708 119.466 118.700 0.097 0.000 2.335 66 N HA 0.871 5.611 4.740 -0.000 0.000 0.304 66 N C -2.087 173.301 175.510 -0.205 0.000 1.135 66 N CA -0.572 52.433 53.050 -0.075 0.000 0.817 66 N CB 2.309 40.757 38.487 -0.065 0.000 1.294 66 N HN 0.535 nan 8.380 nan 0.000 0.497 67 V N 0.766 120.506 119.914 -0.290 0.000 3.077 67 V HA 0.716 4.836 4.120 -0.000 0.000 0.299 67 V C -1.152 174.895 176.094 -0.078 0.000 1.276 67 V CA -0.349 61.795 62.300 -0.260 0.000 0.993 67 V CB 1.952 33.555 31.823 -0.367 0.000 1.076 67 V HN 1.046 nan 8.190 nan 0.000 0.434 68 S N 4.009 119.738 115.700 0.048 0.000 2.685 68 S HA 0.913 5.383 4.470 -0.000 0.000 0.282 68 S C -0.913 173.863 174.600 0.293 0.000 1.159 68 S CA -0.901 57.376 58.200 0.127 0.000 0.833 68 S CB 2.543 65.775 63.200 0.054 0.000 1.151 68 S HN 0.860 nan 8.310 nan 0.000 0.485 69 R N 0.699 121.312 120.500 0.188 0.000 2.924 69 R HA 0.364 4.704 4.340 -0.000 0.000 0.233 69 R C 0.654 176.998 176.300 0.073 0.000 1.685 69 R CA 0.544 56.745 56.100 0.170 0.000 1.462 69 R CB -0.086 30.255 30.300 0.068 0.000 1.542 69 R HN 0.815 nan 8.270 nan 0.000 0.667 70 S N -1.244 114.499 115.700 0.073 0.000 2.383 70 S HA -0.066 4.404 4.470 -0.000 0.000 0.227 70 S C 1.004 175.624 174.600 0.032 0.000 1.026 70 S CA 1.164 59.389 58.200 0.041 0.000 0.981 70 S CB -0.214 63.009 63.200 0.039 0.000 0.818 70 S HN 0.584 nan 8.310 nan 0.000 0.472 71 T N -0.984 113.598 114.554 0.045 0.000 2.927 71 T HA 0.576 4.926 4.350 -0.000 0.000 0.286 71 T C 0.973 175.691 174.700 0.030 0.000 1.040 71 T CA -0.089 62.031 62.100 0.033 0.000 1.010 71 T CB 1.410 70.301 68.868 0.037 0.000 1.177 71 T HN 0.231 nan 8.240 nan 0.000 0.546 72 T N -2.500 112.066 114.554 0.020 0.000 3.057 72 T HA 0.164 4.514 4.350 -0.000 0.000 0.254 72 T C 1.217 175.933 174.700 0.027 0.000 1.094 72 T CA 0.217 62.324 62.100 0.012 0.000 1.088 72 T CB -0.266 68.608 68.868 0.009 0.000 0.934 72 T HN 0.560 nan 8.240 nan 0.000 0.497 73 E N 1.564 121.784 120.200 0.034 0.000 2.158 73 E HA 0.107 4.457 4.350 -0.000 0.000 0.191 73 E C 0.350 176.987 176.600 0.062 0.000 0.982 73 E CA 0.686 57.107 56.400 0.034 0.000 0.823 73 E CB 0.118 29.833 29.700 0.024 0.000 0.766 73 E HN 0.648 nan 8.360 nan 0.000 0.468 74 D N -1.041 119.416 120.400 0.095 0.000 2.340 74 D HA 0.286 4.926 4.640 -0.000 0.000 0.243 74 D C -0.867 175.602 176.300 0.281 0.000 0.988 74 D CA -0.568 53.524 54.000 0.153 0.000 0.959 74 D CB 1.785 42.662 40.800 0.128 0.000 1.226 74 D HN -0.116 nan 8.370 nan 0.000 0.509 75 F N 1.714 121.734 119.950 0.116 0.000 2.946 75 F HA 0.180 4.707 4.527 -0.000 0.000 0.399 75 F C -2.695 173.339 175.800 0.390 0.000 1.269 75 F CA -2.156 55.958 58.000 0.191 0.000 1.165 75 F CB 0.900 39.980 39.000 0.133 0.000 2.380 75 F HN -0.081 nan 8.300 nan 0.000 0.589 76 P HA 0.125 nan 4.420 nan 0.000 0.267 76 P C -0.564 176.637 177.300 -0.164 0.000 1.209 76 P CA -0.053 63.097 63.100 0.083 0.000 0.763 76 P CB 1.726 33.455 31.700 0.047 0.000 0.816 77 L N 4.671 125.666 121.223 -0.379 0.000 2.275 77 L HA 0.472 4.812 4.340 -0.000 0.000 0.288 77 L C 0.121 176.713 176.870 -0.463 0.000 1.046 77 L CA -0.368 53.995 54.840 -0.796 0.000 0.805 77 L CB 0.633 41.558 42.059 -1.891 0.000 1.193 77 L HN 0.334 nan 8.230 nan 0.000 0.426 78 R N 4.124 124.450 120.500 -0.290 0.000 2.711 78 R HA 0.728 5.068 4.340 -0.000 0.000 0.284 78 R C -1.735 174.498 176.300 -0.111 0.000 0.968 78 R CA -0.877 55.116 56.100 -0.178 0.000 0.924 78 R CB 1.327 31.554 30.300 -0.121 0.000 1.162 78 R HN 0.621 nan 8.270 nan 0.000 0.465 79 L N 4.917 126.069 121.223 -0.118 0.000 2.343 79 L HA 0.307 4.647 4.340 -0.000 0.000 0.278 79 L C 0.833 177.644 176.870 -0.099 0.000 0.996 79 L CA -0.056 54.712 54.840 -0.119 0.000 0.831 79 L CB 1.824 43.796 42.059 -0.145 0.000 1.232 79 L HN 0.674 nan 8.230 nan 0.000 0.413 80 L N 0.334 121.503 121.223 -0.089 0.000 2.049 80 L HA 0.101 4.441 4.340 -0.000 0.000 0.203 80 L C 0.938 177.772 176.870 -0.060 0.000 1.074 80 L CA 0.963 55.764 54.840 -0.065 0.000 0.749 80 L CB -0.026 42.001 42.059 -0.053 0.000 0.907 80 L HN 0.620 nan 8.230 nan 0.000 0.439 81 S N 0.090 115.747 115.700 -0.070 0.000 2.542 81 S HA 0.592 5.062 4.470 -0.000 0.000 0.245 81 S C -0.106 174.453 174.600 -0.068 0.000 1.325 81 S CA -0.899 57.268 58.200 -0.056 0.000 1.176 81 S CB 0.619 63.793 63.200 -0.044 0.000 1.045 81 S HN 0.229 nan 8.310 nan 0.000 0.481 82 A N 3.592 126.378 122.820 -0.057 0.000 2.587 82 A HA 0.534 4.854 4.320 -0.000 0.000 0.235 82 A C 0.636 178.202 177.584 -0.030 0.000 1.044 82 A CA 0.489 52.496 52.037 -0.050 0.000 0.754 82 A CB -0.152 18.837 19.000 -0.019 0.000 0.968 82 A HN 1.338 nan 8.150 nan 0.000 0.509 83 A N 3.656 126.458 122.820 -0.029 0.000 2.386 83 A HA 0.748 5.068 4.320 -0.000 0.000 0.311 83 A C -1.870 175.735 177.584 0.035 0.000 1.068 83 A CA -1.719 50.314 52.037 -0.006 0.000 0.743 83 A CB 1.128 20.110 19.000 -0.031 0.000 1.258 83 A HN 0.482 nan 8.150 nan 0.000 0.429 84 P HA -0.208 nan 4.420 nan 0.000 0.219 84 P C 1.572 178.927 177.300 0.092 0.000 1.144 84 P CA 2.230 65.378 63.100 0.081 0.000 0.806 84 P CB 0.224 31.967 31.700 0.072 0.000 0.771 85 S N -1.229 114.515 115.700 0.073 0.000 2.436 85 S HA -0.118 4.352 4.470 -0.000 0.000 0.228 85 S C 1.620 176.295 174.600 0.126 0.000 1.014 85 S CA 0.530 58.781 58.200 0.085 0.000 0.950 85 S CB -1.013 62.223 63.200 0.060 0.000 0.784 85 S HN 0.248 nan 8.310 nan 0.000 0.504 86 Q N 1.564 121.442 119.800 0.130 0.000 2.387 86 Q HA 0.138 4.478 4.340 -0.000 0.000 0.211 86 Q C -0.422 175.774 176.000 0.327 0.000 0.952 86 Q CA 0.205 56.157 55.803 0.249 0.000 0.957 86 Q CB -0.303 28.509 28.738 0.122 0.000 1.002 86 Q HN 0.379 nan 8.270 nan 0.000 0.502 87 T N 1.378 116.069 114.554 0.228 0.000 2.729 87 T HA 0.312 4.662 4.350 -0.000 0.000 0.296 87 T C -0.023 174.792 174.700 0.193 0.000 0.928 87 T CA -0.056 62.178 62.100 0.224 0.000 1.045 87 T CB 0.681 69.656 68.868 0.178 0.000 0.902 87 T HN 0.411 nan 8.240 nan 0.000 0.500 88 S N 2.474 118.302 115.700 0.213 0.000 2.627 88 S HA 0.405 4.875 4.470 -0.000 0.000 0.270 88 S C -1.687 172.908 174.600 -0.008 0.000 1.147 88 S CA -0.896 57.324 58.200 0.033 0.000 0.944 88 S CB 0.523 63.633 63.200 -0.150 0.000 1.201 88 S HN 0.346 nan 8.310 nan 0.000 0.479 89 V N 2.217 122.015 119.914 -0.193 0.000 2.370 89 V HA 0.553 4.673 4.120 -0.000 0.000 0.283 89 V C -1.541 174.285 176.094 -0.446 0.000 1.023 89 V CA -0.377 61.770 62.300 -0.256 0.000 0.857 89 V CB 0.629 32.286 31.823 -0.276 0.000 0.985 89 V HN 0.716 nan 8.190 nan 0.000 0.443 90 Y N 4.741 124.877 120.300 -0.274 0.000 2.331 90 Y HA 0.619 5.169 4.550 -0.000 0.000 0.338 90 Y C -0.284 175.563 175.900 -0.088 0.000 0.976 90 Y CA -0.957 57.108 58.100 -0.058 0.000 1.137 90 Y CB 1.054 39.531 38.460 0.028 0.000 1.172 90 Y HN 0.483 nan 8.280 nan 0.000 0.478 91 F N 2.116 122.327 119.950 0.436 0.000 2.436 91 F HA 0.480 5.007 4.527 -0.000 0.000 0.340 91 F C 0.310 176.272 175.800 0.270 0.000 1.113 91 F CA -0.948 57.262 58.000 0.349 0.000 1.022 91 F CB 1.008 40.213 39.000 0.343 0.000 1.128 91 F HN 0.458 nan 8.300 nan 0.000 0.466 92 c N 2.978 121.627 118.600 0.082 0.000 2.351 92 c HA 0.957 5.527 4.570 -0.000 0.000 0.359 92 c C -0.170 173.828 174.090 -0.153 0.000 1.193 92 c CA -0.086 55.938 56.329 -0.509 0.000 2.270 92 c CB -0.028 41.993 42.510 -0.816 0.000 2.369 92 c HN 0.988 nan 8.230 nan 0.000 0.553 93 A N 2.726 125.394 122.820 -0.252 0.000 2.604 93 A HA 0.844 5.164 4.320 -0.000 0.000 0.295 93 A C -0.717 176.747 177.584 -0.201 0.000 1.067 93 A CA 0.058 51.928 52.037 -0.278 0.000 0.683 93 A CB 1.368 20.046 19.000 -0.537 0.000 1.281 93 A HN 1.798 nan 8.150 nan 0.000 0.407 94 S N 0.518 116.127 115.700 -0.152 0.000 2.564 94 S HA 0.910 5.380 4.470 -0.000 0.000 0.274 94 S C -0.848 173.676 174.600 -0.126 0.000 1.124 94 S CA -0.827 57.348 58.200 -0.041 0.000 0.869 94 S CB 1.786 65.093 63.200 0.179 0.000 1.105 94 S HN 0.897 nan 8.310 nan 0.000 0.472 95 R N 0.854 121.188 120.500 -0.276 0.000 2.771 95 R HA 0.459 4.799 4.340 -0.000 0.000 0.274 95 R C -2.485 173.431 176.300 -0.640 0.000 0.987 95 R CA -2.310 53.472 56.100 -0.530 0.000 0.908 95 R CB 1.630 31.636 30.300 -0.490 0.000 1.213 95 R HN 0.329 nan 8.270 nan 0.000 0.468 96 P HA -0.154 nan 4.420 nan 0.000 0.216 96 P C 0.603 177.840 177.300 -0.105 0.000 1.150 96 P CA 1.763 64.590 63.100 -0.454 0.000 0.837 96 P CB 0.254 31.794 31.700 -0.267 0.000 0.786 97 G N -0.696 108.085 108.800 -0.032 0.000 2.525 97 G HA2 -0.252 3.707 3.960 -0.000 0.000 0.248 97 G HA3 -0.252 3.707 3.960 -0.000 0.000 0.248 97 G C 0.096 174.995 174.900 -0.001 0.000 1.238 97 G CA -0.138 44.988 45.100 0.044 0.000 0.926 97 G HN 0.165 nan 8.290 nan 0.000 0.574 98 L N 1.593 122.810 121.223 -0.010 0.000 2.675 98 L HA 0.397 4.737 4.340 -0.000 0.000 0.239 98 L C 2.821 179.689 176.870 -0.003 0.000 1.151 98 L CA 1.901 56.735 54.840 -0.011 0.000 0.905 98 L CB -1.370 40.677 42.059 -0.019 0.000 1.057 98 L HN 0.932 nan 8.230 nan 0.000 0.435 99 A N -1.113 121.710 122.820 0.005 0.000 2.115 99 A HA 0.545 4.865 4.320 -0.000 0.000 0.211 99 A C 1.184 178.783 177.584 0.026 0.000 1.169 99 A CA 0.708 52.758 52.037 0.022 0.000 0.787 99 A CB 0.163 19.191 19.000 0.046 0.000 0.858 99 A HN 0.390 nan 8.150 nan 0.000 0.474 100 G N -2.855 105.951 108.800 0.010 0.000 2.690 100 G HA2 0.449 4.409 3.960 -0.000 0.000 0.293 100 G HA3 0.449 4.409 3.960 -0.000 0.000 0.293 100 G C 0.533 175.427 174.900 -0.011 0.000 1.399 100 G CA 0.215 45.322 45.100 0.012 0.000 0.890 100 G HN 0.424 nan 8.290 nan 0.000 0.485 101 G N -0.173 108.626 108.800 -0.002 0.000 2.551 101 G HA2 0.027 3.987 3.960 -0.000 0.000 0.216 101 G HA3 0.027 3.987 3.960 -0.000 0.000 0.216 101 G C 0.808 175.695 174.900 -0.022 0.000 1.137 101 G CA -0.078 45.015 45.100 -0.011 0.000 0.798 101 G HN 0.402 nan 8.290 nan 0.000 0.536 102 R N 1.856 122.346 120.500 -0.016 0.000 2.399 102 R HA 0.175 4.515 4.340 -0.000 0.000 0.324 102 R C -2.069 174.176 176.300 -0.092 0.000 1.030 102 R CA -1.676 54.407 56.100 -0.027 0.000 0.984 102 R CB 0.475 30.789 30.300 0.024 0.000 0.961 102 R HN 0.296 nan 8.270 nan 0.000 0.433 106 Q N 2.110 121.548 119.800 -0.603 0.000 2.256 106 Q HA 0.559 4.899 4.340 -0.000 0.000 0.257 106 Q C -1.296 174.322 176.000 -0.637 0.000 0.936 106 Q CA -0.604 54.834 55.803 -0.609 0.000 0.903 106 Q CB 0.783 29.230 28.738 -0.484 0.000 1.263 106 Q HN 0.526 nan 8.270 nan 0.000 0.440 107 Y N 2.467 122.644 120.300 -0.205 0.000 2.377 107 Y HA 0.449 4.999 4.550 -0.000 0.000 0.339 107 Y C -0.769 174.981 175.900 -0.250 0.000 1.011 107 Y CA -0.884 57.146 58.100 -0.118 0.000 1.093 107 Y CB 1.079 39.533 38.460 -0.010 0.000 1.201 107 Y HN 0.570 nan 8.280 nan 0.000 0.455 108 F N 0.545 120.567 119.950 0.119 0.000 2.408 108 F HA 0.690 5.217 4.527 0.000 0.000 0.325 108 F C 1.042 176.882 175.800 0.066 0.000 1.082 108 F CA -0.505 57.523 58.000 0.046 0.000 1.032 108 F CB 0.991 39.944 39.000 -0.078 0.000 1.259 108 F HN 0.569 nan 8.300 nan 0.000 0.503 109 G N 0.502 109.478 108.800 0.293 0.000 2.535 109 G HA2 0.376 4.336 3.960 -0.000 0.000 0.303 109 G HA3 0.376 4.336 3.960 -0.000 0.000 0.303 109 G C -1.967 173.086 174.900 0.256 0.000 1.237 109 G CA -1.169 44.043 45.100 0.186 0.000 0.986 109 G HN 0.432 nan 8.290 nan 0.000 0.494 110 P HA 0.086 nan 4.420 nan 0.000 0.221 110 P C 0.872 178.266 177.300 0.157 0.000 1.150 110 P CA 1.438 64.614 63.100 0.127 0.000 0.800 110 P CB 0.128 31.848 31.700 0.032 0.000 0.787 111 G N -0.170 108.685 108.800 0.091 0.000 2.712 111 G HA2 0.054 4.014 3.960 -0.000 0.000 0.686 111 G HA3 0.054 4.014 3.960 -0.000 0.000 0.686 111 G C -0.532 174.197 174.900 -0.284 0.000 1.181 111 G CA -0.352 44.617 45.100 -0.219 0.000 0.762 111 G HN 0.476 nan 8.290 nan 0.000 0.641 112 T N -0.776 113.604 114.554 -0.290 0.000 2.848 112 T HA 0.728 5.078 4.350 -0.000 0.000 0.285 112 T C -0.029 174.508 174.700 -0.271 0.000 0.995 112 T CA -0.653 61.278 62.100 -0.282 0.000 0.970 112 T CB 1.929 70.722 68.868 -0.125 0.000 0.976 112 T HN 0.828 nan 8.240 nan 0.000 0.441 113 R N 3.134 123.384 120.500 -0.417 0.000 2.229 113 R HA 0.654 4.994 4.340 -0.000 0.000 0.328 113 R C -1.159 175.066 176.300 -0.125 0.000 1.009 113 R CA -0.791 55.149 56.100 -0.267 0.000 0.864 113 R CB 0.859 30.938 30.300 -0.368 0.000 1.085 113 R HN 0.762 nan 8.270 nan 0.000 0.453 114 L N 3.107 124.393 121.223 0.106 0.000 2.362 114 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 114 L C -0.960 176.072 176.870 0.270 0.000 1.002 114 L CA -0.103 54.849 54.840 0.186 0.000 0.818 114 L CB 2.503 44.622 42.059 0.100 0.000 1.298 114 L HN 0.628 nan 8.230 nan 0.000 0.420 115 T N 1.316 116.029 114.554 0.264 0.000 2.693 115 T HA 0.799 5.149 4.350 -0.000 0.000 0.278 115 T C -1.204 173.593 174.700 0.163 0.000 0.994 115 T CA -0.531 61.680 62.100 0.185 0.000 1.033 115 T CB 2.003 70.894 68.868 0.038 0.000 1.342 115 T HN 0.730 nan 8.240 nan 0.000 0.538 116 T N 0.799 115.466 114.554 0.188 0.000 2.722 116 T HA 0.201 4.551 4.350 -0.000 0.000 0.314 116 T C -0.240 174.519 174.700 0.098 0.000 1.675 116 T CA -0.768 61.433 62.100 0.168 0.000 1.003 116 T CB 1.474 70.459 68.868 0.194 0.000 1.602 116 T HN 0.640 nan 8.240 nan 0.000 0.496 117 E N 0.502 120.740 120.200 0.064 0.000 2.474 117 E HA 0.211 4.561 4.350 -0.000 0.000 0.194 117 E C -0.260 176.357 176.600 0.029 0.000 1.041 117 E CA 0.364 56.788 56.400 0.040 0.000 0.874 117 E CB 0.412 30.128 29.700 0.026 0.000 0.914 117 E HN 0.579 nan 8.360 nan 0.000 0.498 118 D N -0.128 120.295 120.400 0.037 0.000 2.484 118 D HA 0.137 4.777 4.640 -0.000 0.000 0.206 118 D C 0.512 176.846 176.300 0.055 0.000 1.322 118 D CA -0.339 53.677 54.000 0.027 0.000 0.913 118 D CB 0.661 41.461 40.800 -0.001 0.000 1.559 118 D HN -0.118 nan 8.370 nan 0.000 0.565 119 L N 2.166 123.444 121.223 0.092 0.000 2.351 119 L HA -0.148 4.192 4.340 -0.000 0.000 0.220 119 L C 1.472 178.462 176.870 0.200 0.000 1.127 119 L CA 0.876 55.821 54.840 0.174 0.000 0.786 119 L CB -0.254 41.940 42.059 0.224 0.000 0.914 119 L HN 0.266 nan 8.230 nan 0.000 0.443 120 K N 0.357 120.806 120.400 0.083 0.000 2.664 120 K HA -0.087 4.233 4.320 -0.000 0.000 0.193 120 K C 0.950 177.586 176.600 0.060 0.000 1.028 120 K CA 0.624 56.931 56.287 0.033 0.000 1.005 120 K CB -0.611 31.848 32.500 -0.069 0.000 0.815 120 K HN 0.500 nan 8.250 nan 0.000 0.496 121 N N -0.759 117.990 118.700 0.082 0.000 2.184 121 N HA 0.038 4.778 4.740 -0.000 0.000 0.206 121 N C -0.826 174.829 175.510 0.242 0.000 1.151 121 N CA -0.178 52.933 53.050 0.102 0.000 0.878 121 N CB 0.965 39.273 38.487 -0.299 0.000 1.014 121 N HN -0.147 nan 8.380 nan 0.000 0.512 122 V N 2.684 122.732 119.914 0.223 0.000 2.370 122 V HA 0.188 4.308 4.120 -0.000 0.000 0.257 122 V C -0.789 175.354 176.094 0.080 0.000 1.064 122 V CA 0.263 62.792 62.300 0.382 0.000 0.975 122 V CB -0.945 31.057 31.823 0.298 0.000 1.067 122 V HN 0.059 nan 8.190 nan 0.000 0.485 123 F N 7.018 127.103 119.950 0.225 0.000 2.495 123 F HA 0.608 5.135 4.527 -0.000 0.000 0.327 123 F C -1.951 173.660 175.800 -0.315 0.000 1.103 123 F CA -2.808 55.194 58.000 0.002 0.000 0.949 123 F CB 2.182 41.200 39.000 0.031 0.000 1.142 123 F HN 0.274 nan 8.300 nan 0.000 0.457 124 P HA 0.244 nan 4.420 nan 0.000 0.276 124 P C -2.799 174.239 177.300 -0.437 0.000 1.252 124 P CA -1.686 60.771 63.100 -1.072 0.000 0.802 124 P CB 0.846 32.175 31.700 -0.620 0.000 1.035 125 P HA 0.230 nan 4.420 nan 0.000 0.276 125 P C -0.639 176.636 177.300 -0.043 0.000 1.252 125 P CA -0.115 62.961 63.100 -0.040 0.000 0.802 125 P CB 0.937 32.544 31.700 -0.155 0.000 1.035 126 E N 0.343 120.565 120.200 0.037 0.000 2.346 126 E HA 0.298 4.648 4.350 -0.000 0.000 0.239 126 E C -0.614 176.001 176.600 0.024 0.000 0.943 126 E CA -0.768 55.641 56.400 0.016 0.000 0.751 126 E CB 1.272 30.993 29.700 0.035 0.000 1.241 126 E HN 0.159 nan 8.360 nan 0.000 0.423 127 V N 1.786 121.687 119.914 -0.021 0.000 2.686 127 V HA 0.561 4.681 4.120 -0.000 0.000 0.295 127 V C 0.276 176.351 176.094 -0.031 0.000 1.055 127 V CA -0.241 62.040 62.300 -0.032 0.000 1.050 127 V CB 1.197 32.968 31.823 -0.088 0.000 0.984 127 V HN 0.711 nan 8.190 nan 0.000 0.482 128 A N 3.999 126.809 122.820 -0.017 0.000 2.513 128 A HA 0.727 5.047 4.320 -0.000 0.000 0.296 128 A C -1.159 176.359 177.584 -0.111 0.000 1.052 128 A CA -0.452 51.525 52.037 -0.099 0.000 0.714 128 A CB 1.634 20.562 19.000 -0.120 0.000 1.279 128 A HN 0.569 nan 8.150 nan 0.000 0.397 129 V N 1.807 121.610 119.914 -0.185 0.000 2.532 129 V HA 0.589 4.709 4.120 -0.000 0.000 0.295 129 V C -0.947 174.991 176.094 -0.259 0.000 1.041 129 V CA -0.210 62.059 62.300 -0.051 0.000 0.926 129 V CB 1.212 33.065 31.823 0.048 0.000 0.992 129 V HN 0.681 nan 8.190 nan 0.000 0.457 130 F N 1.897 121.887 119.950 0.068 0.000 2.403 130 F HA 0.428 4.955 4.527 -0.000 0.000 0.355 130 F C 0.702 176.485 175.800 -0.029 0.000 1.119 130 F CA -0.702 57.317 58.000 0.032 0.000 1.007 130 F CB 1.046 40.058 39.000 0.019 0.000 1.194 130 F HN 0.491 nan 8.300 nan 0.000 0.443 131 E N 4.989 125.246 120.200 0.095 0.000 2.413 131 E HA 0.061 4.411 4.350 -0.000 0.000 0.263 131 E C -2.084 174.437 176.600 -0.132 0.000 1.015 131 E CA -1.527 54.852 56.400 -0.034 0.000 0.916 131 E CB 0.119 29.942 29.700 0.205 0.000 0.947 131 E HN 0.256 nan 8.360 nan 0.000 0.440 132 P HA -0.063 nan 4.420 nan 0.000 0.268 132 P C -0.457 176.764 177.300 -0.132 0.000 1.204 132 P CA -0.091 62.790 63.100 -0.365 0.000 0.768 132 P CB 0.733 32.016 31.700 -0.696 0.000 0.842 133 S N 1.601 117.263 115.700 -0.064 0.000 2.579 133 S HA 0.286 4.756 4.470 -0.000 0.000 0.275 133 S C 1.509 176.133 174.600 0.039 0.000 1.345 133 S CA -0.063 58.143 58.200 0.011 0.000 1.031 133 S CB 0.782 63.987 63.200 0.008 0.000 0.892 133 S HN 0.555 nan 8.310 nan 0.000 0.529 134 A N 2.170 125.036 122.820 0.076 0.000 1.930 134 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 134 A C 2.385 180.013 177.584 0.074 0.000 1.175 134 A CA 1.726 53.819 52.037 0.093 0.000 0.627 134 A CB -1.952 17.103 19.000 0.092 0.000 0.815 134 A HN 1.216 nan 8.150 nan 0.000 0.443 135 E N 0.202 120.439 120.200 0.061 0.000 2.049 135 E HA -0.316 4.034 4.350 -0.000 0.000 0.198 135 E C 1.925 178.574 176.600 0.083 0.000 1.007 135 E CA 1.952 58.392 56.400 0.067 0.000 0.809 135 E CB -0.904 28.829 29.700 0.056 0.000 0.749 135 E HN 0.859 nan 8.360 nan 0.000 0.450 136 E N -0.135 120.091 120.200 0.042 0.000 2.106 136 E HA -0.099 4.251 4.350 -0.000 0.000 0.192 136 E C 2.408 179.029 176.600 0.035 0.000 0.984 136 E CA 1.566 57.975 56.400 0.015 0.000 0.806 136 E CB -0.548 29.124 29.700 -0.046 0.000 0.750 136 E HN 0.592 nan 8.360 nan 0.000 0.458 137 I N 1.185 121.784 120.570 0.048 0.000 2.194 137 I HA -0.285 3.885 4.170 -0.000 0.000 0.246 137 I C 2.565 178.738 176.117 0.093 0.000 1.093 137 I CA 2.641 63.989 61.300 0.080 0.000 1.355 137 I CB -1.594 36.483 38.000 0.128 0.000 1.046 137 I HN 0.440 nan 8.210 nan 0.000 0.413 138 S N -1.737 114.021 115.700 0.097 0.000 2.439 138 S HA -0.153 4.317 4.470 -0.000 0.000 0.224 138 S C 2.181 176.855 174.600 0.123 0.000 1.029 138 S CA 1.123 59.378 58.200 0.092 0.000 0.946 138 S CB -0.845 62.396 63.200 0.069 0.000 0.797 138 S HN 0.798 nan 8.310 nan 0.000 0.504 139 H N 2.574 121.654 119.070 0.016 0.000 2.428 139 H HA 0.053 4.609 4.556 -0.000 0.000 0.296 139 H C 1.983 177.314 175.328 0.006 0.000 1.062 139 H CA 1.962 58.016 56.048 0.009 0.000 1.350 139 H CB -0.245 29.519 29.762 0.003 0.000 1.403 139 H HN 0.687 nan 8.280 nan 0.000 0.533 140 T N -3.527 111.102 114.554 0.125 0.000 2.975 140 T HA 0.089 4.439 4.350 -0.000 0.000 0.261 140 T C 0.458 175.183 174.700 0.041 0.000 0.984 140 T CA 0.099 62.219 62.100 0.034 0.000 0.911 140 T CB 0.506 69.336 68.868 -0.063 0.000 1.127 140 T HN 0.135 nan 8.240 nan 0.000 0.514 141 Q N 0.344 120.181 119.800 0.061 0.000 2.481 141 Q HA -0.138 4.202 4.340 -0.000 0.000 0.258 141 Q C -0.621 175.412 176.000 0.055 0.000 0.961 141 Q CA 1.177 57.020 55.803 0.066 0.000 1.121 141 Q CB -2.143 26.633 28.738 0.062 0.000 1.503 141 Q HN 0.704 nan 8.270 nan 0.000 0.544 142 K N -0.535 119.879 120.400 0.023 0.000 2.385 142 K HA 0.831 5.151 4.320 -0.000 0.000 0.248 142 K C -0.766 175.801 176.600 -0.055 0.000 0.955 142 K CA -0.148 56.134 56.287 -0.009 0.000 0.816 142 K CB 2.196 34.671 32.500 -0.042 0.000 1.250 142 K HN 0.108 nan 8.250 nan 0.000 0.434 143 A N 1.335 124.087 122.820 -0.113 0.000 2.319 143 A HA 0.501 4.821 4.320 -0.000 0.000 0.310 143 A C -0.874 176.495 177.584 -0.358 0.000 1.152 143 A CA -0.601 51.266 52.037 -0.284 0.000 0.783 143 A CB 1.052 19.771 19.000 -0.468 0.000 1.184 143 A HN 0.536 nan 8.150 nan 0.000 0.474 144 T N 3.677 118.024 114.554 -0.344 0.000 2.770 144 T HA 0.495 4.845 4.350 -0.000 0.000 0.297 144 T C -0.501 173.983 174.700 -0.361 0.000 0.997 144 T CA -0.108 61.798 62.100 -0.323 0.000 0.949 144 T CB 0.131 68.873 68.868 -0.211 0.000 0.941 144 T HN 0.370 nan 8.240 nan 0.000 0.457 145 L N 3.869 124.826 121.223 -0.444 0.000 2.289 145 L HA 0.544 4.884 4.340 -0.000 0.000 0.285 145 L C -0.051 176.765 176.870 -0.090 0.000 1.049 145 L CA -0.527 54.114 54.840 -0.333 0.000 0.804 145 L CB 1.248 43.022 42.059 -0.476 0.000 1.195 145 L HN 0.340 nan 8.230 nan 0.000 0.428 146 V N 2.584 122.566 119.914 0.114 0.000 2.384 146 V HA 0.363 4.483 4.120 -0.000 0.000 0.287 146 V C 0.048 176.392 176.094 0.416 0.000 1.020 146 V CA -0.613 61.821 62.300 0.223 0.000 0.850 146 V CB 1.647 33.511 31.823 0.069 0.000 0.987 146 V HN 0.966 nan 8.190 nan 0.000 0.436 147 c N 6.366 125.229 118.600 0.438 0.000 2.345 147 c HA 0.807 5.377 4.570 -0.000 0.000 0.369 147 c C -0.360 173.868 174.090 0.229 0.000 1.273 147 c CA -0.433 56.056 56.329 0.266 0.000 2.310 147 c CB 0.526 42.998 42.510 -0.064 0.000 2.219 147 c HN 0.862 nan 8.230 nan 0.000 0.587 148 L N 3.145 124.480 121.223 0.187 0.000 2.753 148 L HA 0.413 4.753 4.340 -0.000 0.000 0.259 148 L C -0.283 176.675 176.870 0.146 0.000 0.958 148 L CA -0.211 54.740 54.840 0.186 0.000 0.955 148 L CB 0.998 43.216 42.059 0.266 0.000 1.317 148 L HN 0.867 nan 8.230 nan 0.000 0.436 149 A N 2.185 125.087 122.820 0.137 0.000 2.301 149 A HA 0.863 5.183 4.320 -0.000 0.000 0.298 149 A C 0.117 177.925 177.584 0.373 0.000 1.185 149 A CA -0.173 51.953 52.037 0.148 0.000 0.830 149 A CB 0.887 19.858 19.000 -0.049 0.000 1.112 149 A HN 0.611 nan 8.150 nan 0.000 0.508 150 T N -1.462 113.299 114.554 0.345 0.000 2.883 150 T HA 0.630 4.980 4.350 -0.000 0.000 0.301 150 T C 0.778 175.597 174.700 0.199 0.000 1.158 150 T CA 0.194 62.451 62.100 0.261 0.000 1.007 150 T CB 1.219 70.164 68.868 0.129 0.000 1.186 150 T HN 2.373 nan 8.240 nan 0.000 0.499 151 G N 1.222 110.026 108.800 0.006 0.000 2.220 151 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.269 151 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.269 151 G C 0.096 174.994 174.900 -0.004 0.000 0.977 151 G CA 0.447 45.507 45.100 -0.067 0.000 0.634 151 G HN 1.584 nan 8.290 nan 0.000 0.539 152 F N 0.033 120.009 119.950 0.044 0.000 2.572 152 F HA 0.599 5.126 4.527 -0.000 0.000 0.370 152 F C 1.247 177.225 175.800 0.298 0.000 1.103 152 F CA -0.870 57.155 58.000 0.042 0.000 1.286 152 F CB 0.333 39.307 39.000 -0.044 0.000 1.105 152 F HN 0.085 nan 8.300 nan 0.000 0.583 153 Y N 4.724 125.229 120.300 0.342 0.000 2.342 153 Y HA 0.276 4.826 4.550 -0.000 0.000 0.259 153 Y C -1.804 174.316 175.900 0.366 0.000 1.049 153 Y CA -0.473 57.838 58.100 0.351 0.000 1.059 153 Y CB -1.317 37.370 38.460 0.378 0.000 1.026 153 Y HN 0.410 nan 8.280 nan 0.000 0.473 154 P HA -0.063 nan 4.420 nan 0.000 0.256 154 P C -0.742 176.340 177.300 -0.363 0.000 1.173 154 P CA 0.712 63.300 63.100 -0.853 0.000 0.768 154 P CB -0.021 31.154 31.700 -0.876 0.000 0.758 155 D N 2.649 122.747 120.400 -0.503 0.000 2.911 155 D HA -0.111 4.529 4.640 -0.000 0.000 0.233 155 D C -0.492 175.887 176.300 0.132 0.000 1.134 155 D CA 0.116 53.960 54.000 -0.261 0.000 1.011 155 D CB -1.136 39.132 40.800 -0.888 0.000 1.174 155 D HN 0.575 nan 8.370 nan 0.000 0.440 156 H N -0.145 118.855 119.070 -0.116 0.000 2.683 156 H HA 0.404 4.960 4.556 -0.000 0.000 0.270 156 H C -0.141 174.886 175.328 -0.503 0.000 1.201 156 H CA -1.084 54.640 56.048 -0.540 0.000 1.277 156 H CB 1.115 30.443 29.762 -0.723 0.000 1.400 156 H HN 0.164 nan 8.280 nan 0.000 0.504 157 V N 0.135 119.901 119.914 -0.247 0.000 3.120 157 V HA 0.482 4.602 4.120 -0.000 0.000 0.303 157 V C -0.927 175.146 176.094 -0.035 0.000 1.238 157 V CA -1.113 61.087 62.300 -0.167 0.000 1.008 157 V CB 2.822 34.432 31.823 -0.355 0.000 1.064 157 V HN 0.607 nan 8.190 nan 0.000 0.434 158 E N 3.287 123.498 120.200 0.018 0.000 2.279 158 E HA 0.552 4.902 4.350 -0.000 0.000 0.252 158 E C -1.325 175.290 176.600 0.024 0.000 0.894 158 E CA -0.667 55.786 56.400 0.089 0.000 0.785 158 E CB 2.390 32.212 29.700 0.203 0.000 1.237 158 E HN 0.744 nan 8.360 nan 0.000 0.418 159 L N 2.166 123.389 121.223 0.000 0.000 2.343 159 L HA 0.673 5.013 4.340 -0.000 0.000 0.275 159 L C -0.628 176.233 176.870 -0.015 0.000 1.056 159 L CA -0.195 54.616 54.840 -0.049 0.000 0.804 159 L CB 1.317 43.317 42.059 -0.098 0.000 1.203 159 L HN 0.544 nan 8.230 nan 0.000 0.440 160 S N 1.702 117.374 115.700 -0.047 0.000 2.570 160 S HA 0.693 5.163 4.470 -0.000 0.000 0.270 160 S C -1.496 173.041 174.600 -0.105 0.000 1.149 160 S CA -0.832 57.355 58.200 -0.022 0.000 0.837 160 S CB 0.516 63.766 63.200 0.083 0.000 1.124 160 S HN 0.629 nan 8.310 nan 0.000 0.465 161 W N 0.039 121.291 121.300 -0.080 0.000 2.578 161 W HA 0.719 5.379 4.660 -0.000 0.000 0.346 161 W C -1.452 174.969 176.519 -0.162 0.000 1.075 161 W CA -0.097 57.262 57.345 0.023 0.000 1.233 161 W CB 1.408 30.856 29.460 -0.021 0.000 1.358 161 W HN 0.708 nan 8.180 nan 0.000 0.574 162 W N 3.070 124.534 121.300 0.273 0.000 2.604 162 W HA 0.448 5.108 4.660 -0.000 0.000 0.302 162 W C -0.783 175.860 176.519 0.207 0.000 1.013 162 W CA -1.209 56.241 57.345 0.175 0.000 1.338 162 W CB 0.449 29.967 29.460 0.096 0.000 1.233 162 W HN 0.180 nan 8.180 nan 0.000 0.390 163 V N 0.974 121.104 119.914 0.360 0.000 2.465 163 V HA 0.441 4.561 4.120 -0.000 0.000 0.279 163 V C 0.733 176.932 176.094 0.175 0.000 1.045 163 V CA -0.764 61.699 62.300 0.271 0.000 0.938 163 V CB 1.333 33.397 31.823 0.401 0.000 0.986 163 V HN 0.696 nan 8.190 nan 0.000 0.467 164 N N 3.557 122.292 118.700 0.057 0.000 2.710 164 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 164 N C 1.193 176.777 175.510 0.124 0.000 1.059 164 N CA 1.747 54.836 53.050 0.065 0.000 0.720 164 N CB -1.382 37.148 38.487 0.073 0.000 0.983 164 N HN 2.018 nan 8.380 nan 0.000 0.544 165 G N -3.274 105.644 108.800 0.196 0.000 2.195 165 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.246 165 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.246 165 G C 0.072 175.183 174.900 0.352 0.000 0.984 165 G CA 1.183 46.416 45.100 0.222 0.000 0.633 165 G HN 1.033 nan 8.290 nan 0.000 0.525 166 K N 0.447 121.024 120.400 0.296 0.000 2.324 166 K HA 0.847 5.167 4.320 -0.000 0.000 0.253 166 K C -0.062 176.529 176.600 -0.016 0.000 0.932 166 K CA 0.193 56.593 56.287 0.189 0.000 0.799 166 K CB 1.408 33.965 32.500 0.095 0.000 1.154 166 K HN 0.861 nan 8.250 nan 0.000 0.425 167 E N 1.092 121.000 120.200 -0.486 0.000 2.384 167 E HA 0.313 4.663 4.350 -0.000 0.000 0.266 167 E C 0.061 176.348 176.600 -0.521 0.000 1.012 167 E CA -0.322 55.519 56.400 -0.931 0.000 0.901 167 E CB 0.767 29.595 29.700 -1.454 0.000 0.967 167 E HN 0.564 nan 8.360 nan 0.000 0.435 168 V N 2.142 121.796 119.914 -0.433 0.000 2.769 168 V HA 0.417 4.537 4.120 -0.000 0.000 0.312 168 V C -0.338 175.475 176.094 -0.470 0.000 1.058 168 V CA -0.533 61.585 62.300 -0.304 0.000 0.952 168 V CB 1.596 33.362 31.823 -0.094 0.000 1.019 168 V HN 0.892 nan 8.190 nan 0.000 0.445 169 H N 0.212 119.248 119.070 -0.056 0.000 3.078 169 H HA 0.355 4.910 4.556 -0.000 0.000 0.263 169 H C 1.373 176.669 175.328 -0.053 0.000 1.177 169 H CA 0.408 56.430 56.048 -0.043 0.000 1.128 169 H CB 0.982 30.717 29.762 -0.045 0.000 1.623 169 H HN 0.736 nan 8.280 nan 0.000 0.592 170 S N 0.134 115.834 115.700 0.000 0.000 2.163 170 S HA -0.026 4.443 4.470 -0.000 0.000 0.151 170 S C 2.096 176.651 174.600 -0.075 0.000 1.382 170 S CA 0.550 58.725 58.200 -0.041 0.000 2.383 170 S CB -0.730 62.423 63.200 -0.078 0.000 0.325 170 S HN 0.538 nan 8.310 nan 0.000 0.349 171 G N 1.558 110.281 108.800 -0.129 0.000 3.337 171 G HA2 0.293 4.253 3.960 -0.000 0.000 0.226 171 G HA3 0.293 4.253 3.960 -0.000 0.000 0.226 171 G C -0.071 174.696 174.900 -0.222 0.000 1.295 171 G CA -0.015 44.987 45.100 -0.163 0.000 1.427 171 G HN 0.228 nan 8.290 nan 0.000 0.535 172 V N 0.329 120.146 119.914 -0.161 0.000 2.716 172 V HA 0.730 4.850 4.120 -0.000 0.000 0.304 172 V C 0.235 176.318 176.094 -0.018 0.000 1.053 172 V CA -0.253 61.966 62.300 -0.136 0.000 0.984 172 V CB 1.750 33.567 31.823 -0.010 0.000 1.021 172 V HN 0.517 nan 8.190 nan 0.000 0.467 173 S N 0.247 115.975 115.700 0.046 0.000 2.317 173 S HA 0.240 4.710 4.470 -0.000 0.000 0.208 173 S C -0.588 174.079 174.600 0.111 0.000 0.849 173 S CA -0.353 57.885 58.200 0.062 0.000 1.042 173 S CB 0.777 63.986 63.200 0.014 0.000 1.316 173 S HN 1.103 nan 8.310 nan 0.000 0.386 174 T N 0.246 114.885 114.554 0.142 0.000 2.907 174 T HA 0.544 4.894 4.350 -0.000 0.000 0.284 174 T C -0.142 174.621 174.700 0.106 0.000 1.004 174 T CA -0.389 61.800 62.100 0.147 0.000 1.063 174 T CB 0.480 69.441 68.868 0.154 0.000 0.992 174 T HN 0.461 nan 8.240 nan 0.000 0.483 175 D N 4.228 124.689 120.400 0.101 0.000 2.515 175 D HA 0.092 4.732 4.640 -0.000 0.000 0.230 175 D C -1.318 175.035 176.300 0.089 0.000 1.181 175 D CA -1.254 52.800 54.000 0.089 0.000 0.875 175 D CB 0.393 41.253 40.800 0.099 0.000 1.213 175 D HN 0.426 nan 8.370 nan 0.000 0.478 176 P HA -0.027 nan 4.420 nan 0.000 0.220 176 P C 0.036 177.389 177.300 0.088 0.000 1.152 176 P CA 0.969 64.113 63.100 0.074 0.000 0.812 176 P CB 0.468 32.202 31.700 0.057 0.000 0.792 177 Q N -1.763 118.097 119.800 0.099 0.000 2.418 177 Q HA 0.444 4.784 4.340 -0.000 0.000 0.282 177 Q C -2.712 173.379 176.000 0.151 0.000 1.044 177 Q CA -2.412 53.461 55.803 0.116 0.000 0.813 177 Q CB 1.132 29.931 28.738 0.102 0.000 1.428 177 Q HN -0.237 nan 8.270 nan 0.000 0.402 178 P HA 0.092 nan 4.420 nan 0.000 0.272 178 P C -1.355 176.107 177.300 0.270 0.000 1.243 178 P CA -0.356 62.908 63.100 0.274 0.000 0.803 178 P CB 0.408 32.251 31.700 0.238 0.000 0.974 179 L N -0.730 120.652 121.223 0.265 0.000 2.354 179 L HA 0.661 5.001 4.340 -0.000 0.000 0.269 179 L C -0.369 176.534 176.870 0.055 0.000 1.005 179 L CA -0.906 54.026 54.840 0.152 0.000 0.819 179 L CB 1.044 43.156 42.059 0.087 0.000 1.311 179 L HN 0.289 nan 8.230 nan 0.000 0.423 180 K N 2.525 122.890 120.400 -0.057 0.000 2.248 180 K HA 0.424 4.744 4.320 -0.000 0.000 0.281 180 K C 0.427 176.912 176.600 -0.192 0.000 1.054 180 K CA -0.020 56.106 56.287 -0.268 0.000 0.903 180 K CB 0.091 32.452 32.500 -0.232 0.000 1.077 180 K HN 0.833 nan 8.250 nan 0.000 0.474 181 E N 0.821 120.877 120.200 -0.240 0.000 2.299 181 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 181 E C -0.088 176.423 176.600 -0.147 0.000 0.998 181 E CA 0.487 56.790 56.400 -0.163 0.000 0.851 181 E CB 0.522 30.120 29.700 -0.170 0.000 0.795 181 E HN 0.594 nan 8.360 nan 0.000 0.492 182 Q N -0.016 119.676 119.800 -0.180 0.000 3.122 182 Q HA 0.173 4.513 4.340 -0.000 0.000 0.282 182 Q C -2.233 173.690 176.000 -0.129 0.000 0.947 182 Q CA -1.639 54.081 55.803 -0.138 0.000 0.812 182 Q CB 1.296 29.950 28.738 -0.141 0.000 1.333 182 Q HN 0.067 nan 8.270 nan 0.000 0.430 183 P HA -0.131 nan 4.420 nan 0.000 0.222 183 P C 0.467 177.736 177.300 -0.052 0.000 1.142 183 P CA 1.082 64.138 63.100 -0.073 0.000 0.788 183 P CB 0.380 32.051 31.700 -0.048 0.000 0.767 184 A N -1.058 121.730 122.820 -0.053 0.000 3.012 184 A HA 0.389 4.709 4.320 -0.000 0.000 0.295 184 A C 0.184 177.744 177.584 -0.040 0.000 1.338 184 A CA 0.010 52.025 52.037 -0.037 0.000 0.981 184 A CB -0.814 18.166 19.000 -0.033 0.000 1.091 184 A HN 0.096 nan 8.150 nan 0.000 0.602 185 L N -1.616 119.580 121.223 -0.046 0.000 2.389 185 L HA 0.484 4.824 4.340 -0.000 0.000 0.249 185 L C 0.002 176.863 176.870 -0.015 0.000 1.083 185 L CA -0.823 53.992 54.840 -0.041 0.000 0.876 185 L CB 1.732 43.749 42.059 -0.071 0.000 1.489 185 L HN 0.245 nan 8.230 nan 0.000 0.412 186 N N -0.604 118.095 118.700 -0.001 0.000 2.145 186 N HA 0.075 4.815 4.740 -0.000 0.000 0.219 186 N C -0.336 175.212 175.510 0.063 0.000 1.266 186 N CA 0.796 53.874 53.050 0.046 0.000 0.902 186 N CB 1.066 39.579 38.487 0.043 0.000 1.078 186 N HN 0.748 nan 8.380 nan 0.000 0.513 187 D N 0.426 120.814 120.400 -0.021 0.000 2.945 187 D HA 0.224 4.864 4.640 -0.000 0.000 0.366 187 D C -0.355 175.847 176.300 -0.164 0.000 1.352 187 D CA -0.339 53.569 54.000 -0.153 0.000 0.810 187 D CB 0.251 40.944 40.800 -0.177 0.000 1.170 187 D HN -0.004 nan 8.370 nan 0.000 0.461 188 S N 0.348 116.012 115.700 -0.060 0.000 2.525 188 S HA 0.537 5.007 4.470 -0.000 0.000 0.278 188 S C 0.371 174.874 174.600 -0.163 0.000 1.234 188 S CA -0.666 57.436 58.200 -0.164 0.000 1.058 188 S CB 0.690 63.739 63.200 -0.252 0.000 0.983 188 S HN 0.439 nan 8.310 nan 0.000 0.495 189 R N 2.308 122.683 120.500 -0.208 0.000 2.577 189 R HA 0.354 4.694 4.340 -0.000 0.000 0.269 189 R C -0.868 175.161 176.300 -0.451 0.000 1.084 189 R CA -0.156 55.857 56.100 -0.145 0.000 1.163 189 R CB 0.082 30.262 30.300 -0.199 0.000 1.100 189 R HN 0.657 nan 8.270 nan 0.000 0.547 190 Y N -1.242 118.722 120.300 -0.559 0.000 2.675 190 Y HA 0.666 5.216 4.550 -0.000 0.000 0.328 190 Y C 0.027 175.445 175.900 -0.802 0.000 1.092 190 Y CA -1.092 56.590 58.100 -0.696 0.000 1.190 190 Y CB 1.614 39.594 38.460 -0.800 0.000 1.350 190 Y HN 0.702 nan 8.280 nan 0.000 0.525 191 A N 1.017 123.740 122.820 -0.162 0.000 2.486 191 A HA 0.739 5.059 4.320 -0.000 0.000 0.300 191 A C -2.330 175.461 177.584 0.345 0.000 1.048 191 A CA -0.549 51.580 52.037 0.153 0.000 0.696 191 A CB 1.510 20.555 19.000 0.075 0.000 1.278 191 A HN 0.606 nan 8.150 nan 0.000 0.405 192 L N 1.424 122.919 121.223 0.454 0.000 2.386 192 L HA 0.824 5.164 4.340 -0.000 0.000 0.271 192 L C -0.018 176.963 176.870 0.184 0.000 0.993 192 L CA 0.061 55.084 54.840 0.306 0.000 0.819 192 L CB 2.139 44.370 42.059 0.286 0.000 1.294 192 L HN 0.797 nan 8.230 nan 0.000 0.414 193 S N 2.762 118.546 115.700 0.141 0.000 2.621 193 S HA 0.909 5.379 4.470 -0.000 0.000 0.302 193 S C -0.882 173.798 174.600 0.133 0.000 1.093 193 S CA -0.252 58.018 58.200 0.117 0.000 1.017 193 S CB 1.375 64.623 63.200 0.081 0.000 1.077 193 S HN 0.850 nan 8.310 nan 0.000 0.517 194 S N 0.987 116.792 115.700 0.175 0.000 2.537 194 S HA 0.679 5.149 4.470 -0.000 0.000 0.271 194 S C -1.913 172.886 174.600 0.332 0.000 1.148 194 S CA -0.747 57.612 58.200 0.265 0.000 0.868 194 S CB 1.063 64.459 63.200 0.327 0.000 1.115 194 S HN 0.730 nan 8.310 nan 0.000 0.461 195 R N 1.538 122.171 120.500 0.222 0.000 2.599 195 R HA 0.729 5.069 4.340 -0.000 0.000 0.295 195 R C -1.506 174.620 176.300 -0.290 0.000 0.963 195 R CA -0.638 55.469 56.100 0.011 0.000 0.883 195 R CB 1.543 31.811 30.300 -0.052 0.000 1.171 195 R HN 0.419 nan 8.270 nan 0.000 0.450 196 L N 2.234 123.058 121.223 -0.665 0.000 2.415 196 L HA 0.540 4.880 4.340 -0.000 0.000 0.268 196 L C -1.021 175.461 176.870 -0.647 0.000 0.984 196 L CA -0.335 53.890 54.840 -1.025 0.000 0.853 196 L CB 1.206 41.992 42.059 -2.122 0.000 1.215 196 L HN 0.567 nan 8.230 nan 0.000 0.419 197 R N 4.050 124.294 120.500 -0.427 0.000 2.460 197 R HA 0.895 5.235 4.340 -0.000 0.000 0.303 197 R C -1.243 174.920 176.300 -0.230 0.000 0.968 197 R CA -0.496 55.420 56.100 -0.307 0.000 0.889 197 R CB 1.572 31.744 30.300 -0.213 0.000 1.123 197 R HN 0.585 nan 8.270 nan 0.000 0.455 198 V N -0.065 119.748 119.914 -0.170 0.000 3.206 198 V HA 0.572 4.692 4.120 -0.000 0.000 0.305 198 V C -0.430 175.689 176.094 0.041 0.000 1.257 198 V CA -1.121 61.163 62.300 -0.027 0.000 1.057 198 V CB 1.801 33.702 31.823 0.130 0.000 1.075 198 V HN 0.877 nan 8.190 nan 0.000 0.443 199 S N 1.222 116.989 115.700 0.112 0.000 2.549 199 S HA 0.578 5.048 4.470 -0.000 0.000 0.279 199 S C 1.438 176.173 174.600 0.225 0.000 1.321 199 S CA 0.084 58.362 58.200 0.131 0.000 1.054 199 S CB 1.117 64.388 63.200 0.118 0.000 0.899 199 S HN 2.080 nan 8.310 nan 0.000 0.497 200 A N 3.457 126.390 122.820 0.188 0.000 1.909 200 A HA -0.239 4.081 4.320 -0.000 0.000 0.221 200 A C 2.554 180.304 177.584 0.277 0.000 1.223 200 A CA 2.953 55.145 52.037 0.258 0.000 0.658 200 A CB -2.393 16.716 19.000 0.183 0.000 0.831 200 A HN 1.345 nan 8.150 nan 0.000 0.462 201 T N -3.260 111.419 114.554 0.208 0.000 2.653 201 T HA -0.268 4.082 4.350 -0.000 0.000 0.268 201 T C 1.663 176.500 174.700 0.229 0.000 1.035 201 T CA 1.881 64.090 62.100 0.182 0.000 1.154 201 T CB -0.616 68.347 68.868 0.158 0.000 0.862 201 T HN 0.428 nan 8.240 nan 0.000 0.441 202 F N 0.368 120.417 119.950 0.164 0.000 2.407 202 F HA 0.197 4.724 4.527 -0.000 0.000 0.299 202 F C 2.075 178.064 175.800 0.316 0.000 1.097 202 F CA 0.065 58.183 58.000 0.197 0.000 1.422 202 F CB -0.292 38.824 39.000 0.193 0.000 1.067 202 F HN 0.405 nan 8.300 nan 0.000 0.539 203 W N 0.928 122.329 121.300 0.168 0.000 2.863 203 W HA 0.006 4.666 4.660 -0.000 0.000 0.258 203 W C 0.710 177.288 176.519 0.097 0.000 1.298 203 W CA 0.468 57.907 57.345 0.157 0.000 1.451 203 W CB -0.113 29.412 29.460 0.109 0.000 1.107 203 W HN 0.101 nan 8.180 nan 0.000 0.641 204 Q N 0.630 120.352 119.800 -0.129 0.000 2.319 204 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 204 Q C 0.283 176.166 176.000 -0.196 0.000 0.896 204 Q CA -0.056 55.605 55.803 -0.237 0.000 0.942 204 Q CB -0.033 28.674 28.738 -0.053 0.000 1.083 204 Q HN -0.030 nan 8.270 nan 0.000 0.510 205 N N 1.779 120.359 118.700 -0.200 0.000 2.415 205 N HA 0.077 4.817 4.740 -0.000 0.000 0.246 205 N C -2.118 173.278 175.510 -0.189 0.000 1.078 205 N CA -1.960 50.985 53.050 -0.175 0.000 0.942 205 N CB 1.304 39.666 38.487 -0.209 0.000 1.140 205 N HN -0.127 nan 8.380 nan 0.000 0.501 206 P HA -0.196 nan 4.420 nan 0.000 0.217 206 P C 1.097 178.378 177.300 -0.032 0.000 1.148 206 P CA 1.759 64.790 63.100 -0.114 0.000 0.834 206 P CB 0.249 31.878 31.700 -0.119 0.000 0.783 207 R N -0.873 119.608 120.500 -0.033 0.000 2.316 207 R HA -0.001 4.339 4.340 -0.000 0.000 0.202 207 R C 0.908 177.286 176.300 0.129 0.000 1.029 207 R CA 0.780 56.911 56.100 0.052 0.000 1.018 207 R CB -1.484 28.819 30.300 0.004 0.000 0.888 207 R HN 0.292 nan 8.270 nan 0.000 0.471 208 N N 1.505 120.177 118.700 -0.047 0.000 2.422 208 N HA 0.069 4.809 4.740 -0.000 0.000 0.264 208 N C -1.434 173.801 175.510 -0.459 0.000 1.063 208 N CA -0.116 52.727 53.050 -0.345 0.000 0.959 208 N CB 0.774 38.815 38.487 -0.743 0.000 1.087 208 N HN 0.565 nan 8.380 nan 0.000 0.483 209 H N 3.477 122.044 119.070 -0.837 0.000 2.511 209 H HA 0.316 4.872 4.556 -0.000 0.000 0.328 209 H C -1.172 173.651 175.328 -0.842 0.000 1.044 209 H CA -0.410 54.874 56.048 -1.273 0.000 1.212 209 H CB 0.421 29.202 29.762 -1.635 0.000 1.428 209 H HN 0.267 nan 8.280 nan 0.000 0.483 210 F N 4.043 123.550 119.950 -0.738 0.000 2.469 210 F HA 0.475 5.002 4.527 -0.000 0.000 0.332 210 F C 0.539 176.091 175.800 -0.414 0.000 1.103 210 F CA -0.758 57.073 58.000 -0.281 0.000 0.979 210 F CB 1.529 40.563 39.000 0.056 0.000 1.137 210 F HN 0.405 nan 8.300 nan 0.000 0.463 211 R N 1.810 122.383 120.500 0.122 0.000 2.628 211 R HA 0.609 4.949 4.340 -0.000 0.000 0.288 211 R C -1.776 174.567 176.300 0.073 0.000 0.980 211 R CA -0.557 55.569 56.100 0.043 0.000 0.891 211 R CB 1.692 32.031 30.300 0.065 0.000 1.188 211 R HN 0.866 nan 8.270 nan 0.000 0.450 212 c N 5.121 123.608 118.600 -0.188 0.000 2.225 212 c HA 0.337 4.907 4.570 -0.000 0.000 0.323 212 c C -0.090 173.832 174.090 -0.281 0.000 1.164 212 c CA -0.345 55.663 56.329 -0.535 0.000 1.565 212 c CB 0.246 42.281 42.510 -0.792 0.000 2.124 212 c HN 0.870 nan 8.230 nan 0.000 0.461 213 Q N 4.292 124.013 119.800 -0.131 0.000 2.267 213 Q HA 0.585 4.925 4.340 -0.000 0.000 0.255 213 Q C -1.245 174.698 176.000 -0.095 0.000 0.923 213 Q CA -0.217 55.530 55.803 -0.092 0.000 0.925 213 Q CB 1.167 29.887 28.738 -0.031 0.000 1.195 213 Q HN 0.691 nan 8.270 nan 0.000 0.417 214 V N 4.669 124.508 119.914 -0.125 0.000 2.349 214 V HA 0.155 4.275 4.120 -0.000 0.000 0.284 214 V C -0.585 175.435 176.094 -0.122 0.000 1.014 214 V CA -0.765 61.454 62.300 -0.136 0.000 0.826 214 V CB 1.324 33.037 31.823 -0.184 0.000 1.009 214 V HN 0.787 nan 8.190 nan 0.000 0.431 215 Q N 4.092 123.825 119.800 -0.111 0.000 2.295 215 Q HA 0.413 4.753 4.340 -0.000 0.000 0.259 215 Q C -1.240 174.617 176.000 -0.238 0.000 0.976 215 Q CA 0.142 55.831 55.803 -0.191 0.000 0.923 215 Q CB 0.907 29.532 28.738 -0.188 0.000 1.185 215 Q HN 0.590 nan 8.270 nan 0.000 0.410 216 F N 4.840 124.539 119.950 -0.417 0.000 2.482 216 F HA 0.493 5.020 4.527 0.000 0.000 0.331 216 F C -1.712 173.833 175.800 -0.425 0.000 1.115 216 F CA -0.929 56.863 58.000 -0.347 0.000 0.955 216 F CB 0.960 39.830 39.000 -0.217 0.000 1.136 216 F HN 0.530 nan 8.300 nan 0.000 0.452 217 Y N 4.928 124.588 120.300 -1.067 0.000 2.331 217 Y HA 0.642 5.192 4.550 -0.000 0.000 0.338 217 Y C 0.568 175.840 175.900 -1.048 0.000 0.976 217 Y CA -0.199 57.438 58.100 -0.772 0.000 1.137 217 Y CB 1.443 39.623 38.460 -0.466 0.000 1.172 217 Y HN 0.790 nan 8.280 nan 0.000 0.478 218 G N 2.094 110.600 108.800 -0.489 0.000 3.354 218 G HA2 0.446 4.406 3.960 -0.000 0.000 0.174 218 G HA3 0.446 4.406 3.960 -0.000 0.000 0.174 218 G C -0.618 174.262 174.900 -0.034 0.000 1.140 218 G CA -0.901 44.057 45.100 -0.237 0.000 0.897 218 G HN 0.402 nan 8.290 nan 0.000 0.685 219 L N 0.752 121.981 121.223 0.010 0.000 2.479 219 L HA 0.507 4.847 4.340 -0.000 0.000 0.248 219 L C 0.735 177.609 176.870 0.007 0.000 1.205 219 L CA -0.312 54.539 54.840 0.018 0.000 0.817 219 L CB 1.156 43.220 42.059 0.008 0.000 1.162 219 L HN 0.450 nan 8.230 nan 0.000 0.486 220 S N -0.704 115.009 115.700 0.022 0.000 2.565 220 S HA 0.349 4.819 4.470 -0.000 0.000 0.290 220 S C 0.880 175.488 174.600 0.014 0.000 1.150 220 S CA 0.129 58.340 58.200 0.018 0.000 1.058 220 S CB 1.759 64.976 63.200 0.029 0.000 1.032 220 S HN 0.671 nan 8.310 nan 0.000 0.510 221 E N 2.606 122.810 120.200 0.006 0.000 2.393 221 E HA -0.194 4.156 4.350 -0.000 0.000 0.201 221 E C 1.770 178.383 176.600 0.021 0.000 1.025 221 E CA 2.243 58.647 56.400 0.006 0.000 0.856 221 E CB -2.024 27.677 29.700 0.002 0.000 0.771 221 E HN 0.918 nan 8.360 nan 0.000 0.526 222 N N 1.324 120.041 118.700 0.028 0.000 2.197 222 N HA -0.058 4.681 4.740 -0.000 0.000 0.184 222 N C 1.113 176.654 175.510 0.051 0.000 1.030 222 N CA 0.582 53.653 53.050 0.034 0.000 0.851 222 N CB -0.310 38.195 38.487 0.030 0.000 1.003 222 N HN 0.417 nan 8.380 nan 0.000 0.430 223 D N 1.835 122.271 120.400 0.060 0.000 2.661 223 D HA 0.308 4.948 4.640 -0.000 0.000 0.244 223 D C 0.629 177.002 176.300 0.122 0.000 1.196 223 D CA 0.680 54.733 54.000 0.089 0.000 0.881 223 D CB -0.484 40.380 40.800 0.107 0.000 1.141 223 D HN 0.797 nan 8.370 nan 0.000 0.530 224 E N 3.356 123.621 120.200 0.108 0.000 2.413 224 E HA 0.136 4.486 4.350 -0.000 0.000 0.263 224 E C -0.465 176.259 176.600 0.208 0.000 1.015 224 E CA -0.425 56.048 56.400 0.123 0.000 0.916 224 E CB 0.777 30.518 29.700 0.069 0.000 0.947 224 E HN 0.584 nan 8.360 nan 0.000 0.440 225 W N 1.762 123.058 121.300 -0.006 0.000 2.756 225 W HA 0.586 5.246 4.660 -0.000 0.000 0.333 225 W C -0.924 175.586 176.519 -0.016 0.000 1.025 225 W CA -0.136 57.201 57.345 -0.014 0.000 1.246 225 W CB 1.260 30.710 29.460 -0.017 0.000 1.358 225 W HN 0.891 nan 8.180 nan 0.000 0.444 226 T N 4.965 119.254 114.554 -0.441 0.000 2.947 226 T HA 0.548 4.898 4.350 -0.000 0.000 0.337 226 T C -0.334 174.016 174.700 -0.584 0.000 1.139 226 T CA -0.111 61.775 62.100 -0.358 0.000 0.992 226 T CB 0.789 69.527 68.868 -0.217 0.000 1.043 226 T HN 0.322 nan 8.240 nan 0.000 0.498 227 Q N 0.966 120.502 119.800 -0.440 0.000 2.527 227 Q HA 0.358 4.698 4.340 -0.000 0.000 0.280 227 Q C 0.411 176.427 176.000 0.027 0.000 0.977 227 Q CA 0.004 55.640 55.803 -0.279 0.000 0.837 227 Q CB 0.983 29.450 28.738 -0.452 0.000 1.454 227 Q HN 0.702 nan 8.270 nan 0.000 0.387 228 D N 0.659 121.079 120.400 0.034 0.000 2.392 228 D HA -0.081 4.559 4.640 -0.000 0.000 0.228 228 D C 0.880 177.252 176.300 0.120 0.000 1.003 228 D CA 1.311 55.351 54.000 0.067 0.000 0.917 228 D CB 0.149 40.973 40.800 0.041 0.000 0.890 228 D HN 0.353 nan 8.370 nan 0.000 0.532 229 R N -1.403 119.220 120.500 0.206 0.000 2.867 229 R HA 0.748 5.088 4.340 -0.000 0.000 0.227 229 R C -0.239 176.194 176.300 0.221 0.000 1.372 229 R CA -0.075 56.146 56.100 0.202 0.000 1.083 229 R CB 1.114 31.541 30.300 0.212 0.000 1.596 229 R HN 0.087 nan 8.270 nan 0.000 0.522 230 A N 1.091 123.952 122.820 0.069 0.000 2.309 230 A HA 0.224 4.544 4.320 -0.000 0.000 0.298 230 A C -0.310 177.056 177.584 -0.363 0.000 1.165 230 A CA -0.631 51.369 52.037 -0.061 0.000 0.821 230 A CB 0.478 19.436 19.000 -0.071 0.000 1.102 230 A HN 0.726 nan 8.150 nan 0.000 0.500 231 K N 4.138 124.212 120.400 -0.543 0.000 2.437 231 K HA 0.045 4.365 4.320 -0.000 0.000 0.277 231 K C -1.849 174.312 176.600 -0.732 0.000 1.073 231 K CA -0.931 54.711 56.287 -1.075 0.000 1.105 231 K CB 0.395 32.583 32.500 -0.520 0.000 0.881 231 K HN 0.430 nan 8.250 nan 0.000 0.475 232 P HA -0.047 nan 4.420 nan 0.000 0.237 232 P C 0.163 177.382 177.300 -0.136 0.000 1.701 232 P CA -0.130 62.720 63.100 -0.417 0.000 0.955 232 P CB -0.495 30.941 31.700 -0.439 0.000 1.937 233 V N -1.466 118.367 119.914 -0.135 0.000 3.319 233 V HA 0.254 4.374 4.120 -0.000 0.000 0.303 233 V C 0.611 176.730 176.094 0.042 0.000 1.094 233 V CA -0.194 62.078 62.300 -0.047 0.000 1.106 233 V CB -0.485 31.298 31.823 -0.067 0.000 1.099 233 V HN 0.076 nan 8.190 nan 0.000 0.476 234 T N 4.405 118.948 114.554 -0.018 0.000 2.793 234 T HA 0.325 4.675 4.350 -0.000 0.000 0.289 234 T C 0.050 174.715 174.700 -0.058 0.000 0.956 234 T CA 0.306 62.354 62.100 -0.087 0.000 1.177 234 T CB -0.495 68.293 68.868 -0.133 0.000 0.897 234 T HN 0.982 nan 8.240 nan 0.000 0.533 235 Q N 2.826 122.623 119.800 -0.004 0.000 2.605 235 Q HA 0.656 4.996 4.340 -0.000 0.000 0.296 235 Q C -1.268 174.688 176.000 -0.072 0.000 1.056 235 Q CA -1.156 54.625 55.803 -0.037 0.000 0.778 235 Q CB 1.732 30.464 28.738 -0.009 0.000 1.497 235 Q HN 0.472 nan 8.270 nan 0.000 0.443 236 I N 2.074 122.588 120.570 -0.093 0.000 2.460 236 I HA 0.270 4.440 4.170 -0.000 0.000 0.277 236 I C -0.834 175.218 176.117 -0.108 0.000 1.057 236 I CA -0.921 60.310 61.300 -0.114 0.000 1.179 236 I CB 1.667 39.586 38.000 -0.137 0.000 1.329 236 I HN 0.376 nan 8.210 nan 0.000 0.478 237 V N 5.052 124.905 119.914 -0.102 0.000 2.530 237 V HA 0.396 4.516 4.120 -0.000 0.000 0.282 237 V C 0.417 176.442 176.094 -0.115 0.000 1.048 237 V CA 0.037 62.276 62.300 -0.102 0.000 0.997 237 V CB 1.305 33.065 31.823 -0.105 0.000 0.987 237 V HN 0.714 nan 8.190 nan 0.000 0.477 238 S N 2.027 117.664 115.700 -0.105 0.000 2.704 238 S HA 0.966 5.436 4.470 -0.000 0.000 0.296 238 S C -0.338 174.209 174.600 -0.088 0.000 1.138 238 S CA -0.307 57.824 58.200 -0.114 0.000 0.875 238 S CB 2.136 65.259 63.200 -0.128 0.000 1.151 238 S HN 1.173 nan 8.310 nan 0.000 0.500 239 A N 0.777 123.540 122.820 -0.094 0.000 2.594 239 A HA 0.892 5.212 4.320 -0.000 0.000 0.291 239 A C -1.289 176.257 177.584 -0.062 0.000 1.105 239 A CA -0.816 51.179 52.037 -0.071 0.000 0.694 239 A CB 1.517 20.465 19.000 -0.086 0.000 1.291 239 A HN 0.903 nan 8.150 nan 0.000 0.410 240 E N -0.755 119.423 120.200 -0.036 0.000 2.456 240 E HA 0.840 5.190 4.350 -0.000 0.000 0.278 240 E C -0.738 175.867 176.600 0.009 0.000 1.034 240 E CA -0.782 55.576 56.400 -0.069 0.000 0.846 240 E CB 1.804 31.433 29.700 -0.118 0.000 1.460 240 E HN 2.032 nan 8.360 nan 0.000 0.463 241 A N -0.255 122.556 122.820 -0.014 0.000 2.590 241 A HA 0.534 4.854 4.320 -0.000 0.000 0.294 241 A C -2.298 175.384 177.584 0.165 0.000 1.046 241 A CA -0.939 51.217 52.037 0.199 0.000 0.684 241 A CB 0.481 19.673 19.000 0.320 0.000 1.279 241 A HN 0.528 nan 8.150 nan 0.000 0.415 242 W N 0.223 121.631 121.300 0.181 0.000 2.655 242 W HA 0.578 5.238 4.660 -0.000 0.000 0.358 242 W C 0.936 177.350 176.519 -0.174 0.000 1.100 242 W CA 0.097 57.471 57.345 0.048 0.000 1.195 242 W CB 1.549 30.997 29.460 -0.020 0.000 1.403 242 W HN 1.128 nan 8.180 nan 0.000 0.589 243 G N 2.511 111.274 108.800 -0.061 0.000 2.494 243 G HA2 0.213 4.173 3.960 -0.000 0.000 0.297 243 G HA3 0.213 4.173 3.960 -0.000 0.000 0.297 243 G C 0.198 174.740 174.900 -0.597 0.000 0.971 243 G CA -0.553 44.152 45.100 -0.657 0.000 1.378 243 G HN 0.331 nan 8.290 nan 0.000 0.456 244 R N 1.333 121.356 120.500 -0.794 0.000 2.861 244 R HA 0.179 4.519 4.340 -0.000 0.000 0.268 244 R C 1.583 177.700 176.300 -0.305 0.000 1.027 244 R CA 0.323 56.204 56.100 -0.366 0.000 1.163 244 R CB 0.559 30.752 30.300 -0.178 0.000 1.060 244 R HN 0.514 nan 8.270 nan 0.000 0.483 245 A N 1.797 124.522 122.820 -0.158 0.000 1.898 245 A HA -0.057 4.263 4.320 -0.000 0.000 0.214 245 A C 0.284 177.829 177.584 -0.066 0.000 1.183 245 A CA 0.627 52.598 52.037 -0.109 0.000 0.622 245 A CB -0.289 18.666 19.000 -0.075 0.000 0.824 245 A HN 0.763 nan 8.150 nan 0.000 0.444 246 D N 0.000 120.381 120.400 -0.031 0.000 6.856 246 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 246 D CA 0.000 54.009 54.000 0.015 0.000 0.868 246 D CB 0.000 40.834 40.800 0.056 0.000 0.688 246 D HN 0.000 nan 8.370 nan 0.000 0.683