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 3flp_1_M DATA FIRST_RESID 1 DATA SEQUENCE AVDIRDVKIS FPGTQNPKFP HLRFMQTLPA VRQLTVcQRI KPFHRNTGYI DATA SEQUENCE FSCATSNQDN QFITSMYVKS DGTLNLGLQV NASSNKYISc PIEIELGQWY DATA SEQUENCE HVcHVWSGVD GRMAVYANGS PcGTMENVGK GHQISAGGTV VIGQEQDKIG DATA SEQUENCE GGFEEQESWS GELSDLQVWD EALTTHQVST VAScNGIRPR GNVISWMEDS DATA SEQUENCE FVADDGVIVG ISHMcSL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.588 177.584 0.007 0.000 1.274 1 A CA 0.000 52.042 52.037 0.009 0.000 0.836 1 A CB 0.000 19.008 19.000 0.013 0.000 0.831 2 V N 3.585 123.503 119.914 0.006 0.000 2.455 2 V HA 0.318 4.438 4.120 -0.000 0.000 0.273 2 V C -0.287 175.808 176.094 0.002 0.000 1.045 2 V CA -0.247 62.052 62.300 -0.000 0.000 0.976 2 V CB 1.081 32.904 31.823 0.001 0.000 0.993 2 V HN 0.588 nan 8.190 nan 0.000 0.475 3 D N 3.175 123.576 120.400 0.001 0.000 2.302 3 D HA 0.161 4.801 4.640 -0.000 0.000 0.248 3 D C 1.089 177.408 176.300 0.031 0.000 1.094 3 D CA -0.351 53.657 54.000 0.014 0.000 0.897 3 D CB 1.681 42.490 40.800 0.015 0.000 1.200 3 D HN 0.517 nan 8.370 nan 0.000 0.429 4 I N 3.319 123.911 120.570 0.036 0.000 2.530 4 I HA -0.225 3.945 4.170 -0.000 0.000 0.257 4 I C 2.154 178.353 176.117 0.136 0.000 1.179 4 I CA 0.890 62.218 61.300 0.046 0.000 1.440 4 I CB 0.111 38.116 38.000 0.008 0.000 1.087 4 I HN 0.359 nan 8.210 nan 0.000 0.440 5 R N 0.185 120.779 120.500 0.156 0.000 2.280 5 R HA -0.092 4.248 4.340 -0.000 0.000 0.207 5 R C 0.878 177.313 176.300 0.224 0.000 1.043 5 R CA 0.847 57.102 56.100 0.258 0.000 1.006 5 R CB -0.067 30.320 30.300 0.144 0.000 0.885 5 R HN 0.369 nan 8.270 nan 0.000 0.467 6 D N -0.033 120.441 120.400 0.124 0.000 2.340 6 D HA 0.036 4.676 4.640 -0.000 0.000 0.217 6 D C -0.100 176.262 176.300 0.103 0.000 1.081 6 D CA 0.185 54.204 54.000 0.032 0.000 0.842 6 D CB 0.532 41.289 40.800 -0.072 0.000 0.934 6 D HN -0.088 nan 8.370 nan 0.000 0.511 7 V N 2.020 122.091 119.914 0.262 0.000 2.740 7 V HA 0.031 4.151 4.120 -0.000 0.000 0.303 7 V C 0.595 176.985 176.094 0.493 0.000 1.054 7 V CA 0.222 62.702 62.300 0.299 0.000 1.106 7 V CB 1.003 32.960 31.823 0.223 0.000 0.957 7 V HN 0.140 nan 8.190 nan 0.000 0.486 8 K N 4.723 125.347 120.400 0.373 0.000 2.395 8 K HA 0.727 5.047 4.320 -0.000 0.000 0.247 8 K C -1.621 175.198 176.600 0.365 0.000 0.973 8 K CA -0.962 55.573 56.287 0.413 0.000 0.828 8 K CB 2.298 35.039 32.500 0.401 0.000 1.272 8 K HN 0.330 nan 8.250 nan 0.000 0.439 9 I N 1.836 122.607 120.570 0.334 0.000 2.465 9 I HA 0.225 4.395 4.170 -0.000 0.000 0.291 9 I C -0.708 175.405 176.117 -0.008 0.000 1.014 9 I CA -0.642 60.724 61.300 0.111 0.000 1.093 9 I CB 1.745 39.766 38.000 0.035 0.000 1.267 9 I HN 0.682 nan 8.210 nan 0.000 0.431 10 S N 6.143 121.781 115.700 -0.103 0.000 2.462 10 S HA 0.584 5.054 4.470 -0.000 0.000 0.294 10 S C -0.575 173.891 174.600 -0.223 0.000 1.144 10 S CA -0.353 57.820 58.200 -0.045 0.000 1.088 10 S CB 0.623 63.870 63.200 0.077 0.000 1.009 10 S HN 0.261 nan 8.310 nan 0.000 0.484 11 F N 3.677 123.640 119.950 0.022 0.000 2.291 11 F HA 0.351 4.878 4.527 -0.000 0.000 0.368 11 F C -1.711 174.116 175.800 0.044 0.000 1.085 11 F CA -2.132 55.893 58.000 0.042 0.000 1.165 11 F CB 0.706 39.745 39.000 0.064 0.000 1.429 11 F HN 0.408 nan 8.300 nan 0.000 0.503 12 P HA -0.074 nan 4.420 nan 0.000 0.217 12 P C 0.367 177.783 177.300 0.193 0.000 1.162 12 P CA 1.571 64.790 63.100 0.199 0.000 0.901 12 P CB 0.260 32.025 31.700 0.107 0.000 0.793 13 G N -3.798 105.093 108.800 0.150 0.000 2.368 13 G HA2 0.304 4.264 3.960 -0.000 0.000 0.301 13 G HA3 0.304 4.264 3.960 -0.000 0.000 0.301 13 G C -1.452 173.482 174.900 0.056 0.000 1.640 13 G CA -0.687 44.479 45.100 0.110 0.000 0.941 13 G HN -0.132 nan 8.290 nan 0.000 0.695 14 T N 0.868 115.436 114.554 0.023 0.000 2.824 14 T HA 0.733 5.083 4.350 -0.000 0.000 0.280 14 T C -0.236 174.369 174.700 -0.157 0.000 0.995 14 T CA -0.307 61.747 62.100 -0.076 0.000 1.009 14 T CB 1.729 70.579 68.868 -0.029 0.000 0.955 14 T HN 0.658 nan 8.240 nan 0.000 0.452 15 Q N 2.923 122.548 119.800 -0.291 0.000 2.444 15 Q HA 0.144 4.484 4.340 -0.000 0.000 0.239 15 Q C -0.962 174.815 176.000 -0.372 0.000 0.853 15 Q CA -0.618 55.033 55.803 -0.253 0.000 0.856 15 Q CB 0.998 29.660 28.738 -0.127 0.000 1.413 15 Q HN 0.652 nan 8.270 nan 0.000 0.437 16 N N 4.586 123.035 118.700 -0.419 0.000 2.151 16 N HA -0.066 4.674 4.740 -0.000 0.000 0.265 16 N C -1.655 173.796 175.510 -0.099 0.000 1.254 16 N CA 0.169 53.054 53.050 -0.275 0.000 0.823 16 N CB 0.879 39.395 38.487 0.048 0.000 1.061 16 N HN 0.518 nan 8.380 nan 0.000 0.472 17 P HA 0.111 nan 4.420 nan 0.000 0.256 17 P C -0.325 177.032 177.300 0.094 0.000 1.384 17 P CA 0.282 63.466 63.100 0.140 0.000 0.879 17 P CB 0.254 32.055 31.700 0.168 0.000 1.403 18 K N 0.908 121.198 120.400 -0.182 0.000 2.262 18 K HA 0.321 4.641 4.320 -0.000 0.000 0.282 18 K C -1.046 175.367 176.600 -0.312 0.000 1.066 18 K CA -0.548 55.683 56.287 -0.093 0.000 0.901 18 K CB 0.277 32.742 32.500 -0.059 0.000 1.089 18 K HN -0.077 nan 8.250 nan 0.000 0.476 19 F N 5.940 126.006 119.950 0.193 0.000 2.564 19 F HA 0.238 4.765 4.527 0.000 0.000 0.361 19 F C -1.972 173.983 175.800 0.258 0.000 1.161 19 F CA -2.368 55.746 58.000 0.189 0.000 1.198 19 F CB 1.137 40.266 39.000 0.215 0.000 1.424 19 F HN 0.348 nan 8.300 nan 0.000 0.517 20 P HA 0.020 nan 4.420 nan 0.000 0.262 20 P C -0.584 177.009 177.300 0.488 0.000 1.182 20 P CA 0.905 64.203 63.100 0.330 0.000 0.761 20 P CB 0.716 32.571 31.700 0.259 0.000 0.795 21 H N 1.751 120.984 119.070 0.272 0.000 2.917 21 H HA 0.492 5.048 4.556 -0.000 0.000 0.299 21 H C -1.841 173.637 175.328 0.250 0.000 1.418 21 H CA -0.966 55.265 56.048 0.305 0.000 1.138 21 H CB 0.322 30.074 29.762 -0.016 0.000 1.830 21 H HN 0.201 nan 8.280 nan 0.000 0.514 22 L N 1.031 122.386 121.223 0.220 0.000 2.354 22 L HA 0.635 4.975 4.340 -0.000 0.000 0.269 22 L C -0.018 176.950 176.870 0.163 0.000 1.005 22 L CA -0.895 53.968 54.840 0.039 0.000 0.819 22 L CB 2.526 44.503 42.059 -0.137 0.000 1.311 22 L HN 0.540 nan 8.230 nan 0.000 0.423 23 R N 1.872 122.441 120.500 0.115 0.000 2.514 23 R HA 0.428 4.768 4.340 -0.000 0.000 0.296 23 R C -1.567 174.799 176.300 0.109 0.000 1.012 23 R CA -0.595 55.626 56.100 0.201 0.000 0.897 23 R CB 1.426 31.897 30.300 0.284 0.000 1.184 23 R HN 0.357 nan 8.270 nan 0.000 0.440 24 F N 4.339 124.386 119.950 0.161 0.000 2.495 24 F HA 0.057 4.584 4.527 -0.000 0.000 0.365 24 F C 1.969 177.840 175.800 0.117 0.000 1.090 24 F CA -0.098 58.006 58.000 0.172 0.000 1.235 24 F CB 0.758 39.835 39.000 0.127 0.000 1.119 24 F HN 0.410 nan 8.300 nan 0.000 0.562 25 M N 0.744 120.475 119.600 0.218 0.000 2.159 25 M HA -0.144 4.336 4.480 -0.000 0.000 0.263 25 M C 0.719 177.098 176.300 0.131 0.000 1.063 25 M CA 1.350 56.728 55.300 0.131 0.000 1.110 25 M CB -0.758 31.883 32.600 0.068 0.000 1.374 25 M HN 0.588 nan 8.290 nan 0.000 0.411 26 Q N 1.524 121.424 119.800 0.167 0.000 2.271 26 Q HA 0.215 4.555 4.340 -0.000 0.000 0.258 26 Q C -0.433 175.631 176.000 0.107 0.000 0.936 26 Q CA -0.374 55.497 55.803 0.114 0.000 0.909 26 Q CB 1.533 30.328 28.738 0.095 0.000 1.253 26 Q HN 0.376 nan 8.270 nan 0.000 0.440 27 T N 0.885 115.482 114.554 0.072 0.000 2.868 27 T HA 0.353 4.703 4.350 -0.000 0.000 0.292 27 T C 0.508 175.229 174.700 0.035 0.000 1.028 27 T CA -0.689 61.443 62.100 0.054 0.000 1.059 27 T CB 0.490 69.383 68.868 0.042 0.000 0.991 27 T HN 0.506 nan 8.240 nan 0.000 0.531 28 L N 2.526 123.762 121.223 0.023 0.000 2.466 28 L HA 0.424 4.764 4.340 -0.000 0.000 0.257 28 L C -1.554 175.325 176.870 0.015 0.000 1.189 28 L CA -2.222 52.624 54.840 0.011 0.000 0.813 28 L CB 0.348 42.411 42.059 0.006 0.000 1.118 28 L HN 0.583 nan 8.230 nan 0.000 0.471 29 P HA 0.217 nan 4.420 nan 0.000 0.284 29 P C -1.118 176.192 177.300 0.016 0.000 1.292 29 P CA -0.583 62.525 63.100 0.013 0.000 0.800 29 P CB 0.897 32.603 31.700 0.010 0.000 1.188 30 A N 0.217 123.046 122.820 0.016 0.000 2.462 30 A HA 0.482 4.802 4.320 -0.000 0.000 0.243 30 A C 0.300 177.897 177.584 0.023 0.000 1.076 30 A CA -0.041 52.007 52.037 0.017 0.000 0.773 30 A CB -0.523 18.483 19.000 0.009 0.000 1.010 30 A HN 0.441 nan 8.150 nan 0.000 0.493 31 V N 0.340 120.278 119.914 0.040 0.000 2.971 31 V HA 0.758 4.878 4.120 -0.000 0.000 0.309 31 V C 0.251 176.400 176.094 0.092 0.000 1.130 31 V CA -0.630 61.705 62.300 0.058 0.000 0.964 31 V CB 1.785 33.651 31.823 0.073 0.000 1.029 31 V HN 1.063 nan 8.190 nan 0.000 0.427 32 R N 1.094 121.613 120.500 0.032 0.000 2.437 32 R HA 0.541 4.881 4.340 -0.000 0.000 0.257 32 R C 0.095 176.242 176.300 -0.255 0.000 0.927 32 R CA -0.374 55.705 56.100 -0.035 0.000 1.078 32 R CB 0.577 30.836 30.300 -0.069 0.000 1.161 32 R HN 0.817 nan 8.270 nan 0.000 0.529 33 Q N 0.644 120.371 119.800 -0.121 0.000 2.418 33 Q HA 0.532 4.872 4.340 -0.000 0.000 0.282 33 Q C -2.065 173.989 176.000 0.090 0.000 1.044 33 Q CA -1.109 54.578 55.803 -0.193 0.000 0.813 33 Q CB 2.811 31.445 28.738 -0.174 0.000 1.428 33 Q HN 0.040 nan 8.270 nan 0.000 0.402 34 L N 0.351 121.699 121.223 0.209 0.000 2.549 34 L HA 0.539 4.879 4.340 -0.000 0.000 0.259 34 L C -1.621 175.342 176.870 0.156 0.000 0.934 34 L CA 0.168 55.074 54.840 0.111 0.000 0.865 34 L CB 2.802 44.762 42.059 -0.164 0.000 1.352 34 L HN 0.666 nan 8.230 nan 0.000 0.410 35 T N 3.522 118.145 114.554 0.115 0.000 2.840 35 T HA 0.662 5.012 4.350 -0.000 0.000 0.287 35 T C -1.111 173.669 174.700 0.133 0.000 0.991 35 T CA -0.377 61.828 62.100 0.174 0.000 0.964 35 T CB 1.476 70.443 68.868 0.165 0.000 0.954 35 T HN 0.270 nan 8.240 nan 0.000 0.438 36 V N 3.308 123.257 119.914 0.059 0.000 2.378 36 V HA 0.450 4.570 4.120 -0.000 0.000 0.288 36 V C -0.147 175.967 176.094 0.033 0.000 1.016 36 V CA -0.711 61.525 62.300 -0.107 0.000 0.840 36 V CB 1.047 32.602 31.823 -0.447 0.000 0.994 36 V HN 1.007 nan 8.190 nan 0.000 0.431 37 c N 5.404 124.047 118.600 0.072 0.000 2.561 37 c HA 0.963 5.533 4.570 -0.000 0.000 0.319 37 c C -0.304 173.736 174.090 -0.084 0.000 1.198 37 c CA -0.470 55.897 56.329 0.063 0.000 1.665 37 c CB 1.597 44.296 42.510 0.315 0.000 2.258 37 c HN 0.965 nan 8.230 nan 0.000 0.493 38 Q N 1.685 121.307 119.800 -0.296 0.000 2.776 38 Q HA 0.401 4.740 4.340 -0.000 0.000 0.289 38 Q C -2.021 173.763 176.000 -0.361 0.000 0.912 38 Q CA -0.744 54.885 55.803 -0.289 0.000 0.789 38 Q CB 1.069 29.652 28.738 -0.258 0.000 1.498 38 Q HN 0.791 nan 8.270 nan 0.000 0.408 39 R N 1.212 121.612 120.500 -0.168 0.000 2.294 39 R HA 0.743 5.083 4.340 -0.000 0.000 0.319 39 R C -0.062 176.400 176.300 0.271 0.000 0.984 39 R CA -0.313 55.811 56.100 0.039 0.000 0.861 39 R CB 0.972 31.248 30.300 -0.039 0.000 1.104 39 R HN 0.651 nan 8.270 nan 0.000 0.451 40 I N -1.577 119.223 120.570 0.384 0.000 2.730 40 I HA 0.513 4.683 4.170 -0.000 0.000 0.298 40 I C -0.988 175.307 176.117 0.297 0.000 1.089 40 I CA -1.001 60.511 61.300 0.352 0.000 1.041 40 I CB 2.433 40.504 38.000 0.117 0.000 1.235 40 I HN 0.428 nan 8.210 nan 0.000 0.423 41 K N 6.396 126.763 120.400 -0.056 0.000 2.575 41 K HA 0.508 4.828 4.320 -0.000 0.000 0.236 41 K C -2.775 173.682 176.600 -0.239 0.000 0.976 41 K CA -1.739 54.343 56.287 -0.342 0.000 0.985 41 K CB 1.660 33.517 32.500 -1.072 0.000 1.198 41 K HN 0.430 nan 8.250 nan 0.000 0.464 42 P HA 0.048 nan 4.420 nan 0.000 0.275 42 P C -0.260 176.930 177.300 -0.184 0.000 1.227 42 P CA -0.315 62.647 63.100 -0.229 0.000 0.781 42 P CB 0.500 32.224 31.700 0.042 0.000 0.906 43 F N 0.827 120.438 119.950 -0.566 0.000 2.731 43 F HA 0.129 4.657 4.527 0.000 0.000 0.298 43 F C 1.238 176.900 175.800 -0.231 0.000 1.106 43 F CA 0.225 58.010 58.000 -0.359 0.000 1.329 43 F CB -0.786 38.015 39.000 -0.332 0.000 1.100 43 F HN 0.451 nan 8.300 nan 0.000 0.592 44 H N -4.175 114.882 119.070 -0.021 0.000 3.012 44 H HA 0.542 5.098 4.556 -0.000 0.000 0.367 44 H C 0.614 175.945 175.328 0.004 0.000 1.211 44 H CA -1.209 54.830 56.048 -0.016 0.000 1.139 44 H CB 0.740 30.481 29.762 -0.036 0.000 1.838 44 H HN -0.242 nan 8.280 nan 0.000 0.550 45 R N 0.368 120.999 120.500 0.217 0.000 2.119 45 R HA -0.013 4.327 4.340 -0.000 0.000 0.222 45 R C 0.189 176.620 176.300 0.218 0.000 1.088 45 R CA 0.621 56.824 56.100 0.173 0.000 0.984 45 R CB -0.112 30.249 30.300 0.102 0.000 0.884 45 R HN 0.776 nan 8.270 nan 0.000 0.447 46 N N 1.375 120.182 118.700 0.179 0.000 2.453 46 N HA -0.044 4.696 4.740 -0.000 0.000 0.253 46 N C -0.466 175.150 175.510 0.177 0.000 1.252 46 N CA 0.209 53.298 53.050 0.065 0.000 0.917 46 N CB 0.252 38.684 38.487 -0.091 0.000 1.117 46 N HN -0.224 nan 8.380 nan 0.000 0.442 47 T N 0.090 114.691 114.554 0.078 0.000 2.933 47 T HA 0.345 4.695 4.350 -0.000 0.000 0.306 47 T C 0.646 175.449 174.700 0.171 0.000 1.045 47 T CA 0.187 62.364 62.100 0.130 0.000 1.143 47 T CB 0.144 69.022 68.868 0.017 0.000 1.003 47 T HN 0.702 nan 8.240 nan 0.000 0.540 48 G N 1.594 110.514 108.800 0.199 0.000 2.719 48 G HA2 0.550 4.510 3.960 -0.000 0.000 0.298 48 G HA3 0.550 4.510 3.960 -0.000 0.000 0.298 48 G C -1.854 173.070 174.900 0.041 0.000 1.411 48 G CA -0.775 44.519 45.100 0.322 0.000 0.991 48 G HN 0.574 nan 8.290 nan 0.000 0.509 49 Y N 1.561 121.974 120.300 0.187 0.000 2.326 49 Y HA 0.417 4.967 4.550 -0.000 0.000 0.337 49 Y C 1.328 177.187 175.900 -0.069 0.000 1.023 49 Y CA -0.559 57.565 58.100 0.040 0.000 1.143 49 Y CB 1.697 40.174 38.460 0.029 0.000 1.183 49 Y HN 0.394 nan 8.280 nan 0.000 0.485 50 I N 1.464 121.952 120.570 -0.137 0.000 2.499 50 I HA -0.041 4.129 4.170 -0.000 0.000 0.243 50 I C 0.041 176.097 176.117 -0.102 0.000 1.085 50 I CA 0.522 61.621 61.300 -0.336 0.000 1.422 50 I CB 0.264 37.890 38.000 -0.624 0.000 1.165 50 I HN 0.365 nan 8.210 nan 0.000 0.440 51 F N 1.733 121.588 119.950 -0.159 0.000 2.388 51 F HA 0.465 4.992 4.527 -0.000 0.000 0.358 51 F C 0.060 175.881 175.800 0.034 0.000 1.122 51 F CA -0.680 57.290 58.000 -0.050 0.000 1.056 51 F CB 1.223 40.195 39.000 -0.047 0.000 1.155 51 F HN -0.239 nan 8.300 nan 0.000 0.461 52 S N 6.648 122.231 115.700 -0.195 0.000 2.519 52 S HA 0.566 5.036 4.470 -0.000 0.000 0.309 52 S C -1.271 173.212 174.600 -0.194 0.000 1.100 52 S CA -0.535 57.616 58.200 -0.082 0.000 1.059 52 S CB 0.854 64.030 63.200 -0.041 0.000 1.008 52 S HN 0.854 nan 8.310 nan 0.000 0.478 53 C N 5.164 124.451 119.300 -0.021 0.000 2.369 53 C HA 0.923 5.383 4.460 -0.000 0.000 0.322 53 C C 0.013 175.023 174.990 0.033 0.000 1.258 53 C CA 0.001 59.016 59.018 -0.006 0.000 1.487 53 C CB -0.284 27.537 27.740 0.135 0.000 2.165 53 C HN 1.101 nan 8.230 nan 0.000 0.483 54 A N 4.363 127.190 122.820 0.013 0.000 2.475 54 A HA 0.917 5.237 4.320 -0.000 0.000 0.301 54 A C -0.122 177.472 177.584 0.018 0.000 1.059 54 A CA -0.228 51.817 52.037 0.013 0.000 0.710 54 A CB 1.601 20.597 19.000 -0.007 0.000 1.288 54 A HN 1.095 nan 8.150 nan 0.000 0.408 55 T N -1.407 113.159 114.554 0.020 0.000 2.940 55 T HA 0.539 4.889 4.350 -0.000 0.000 0.288 55 T C 1.374 176.079 174.700 0.008 0.000 1.045 55 T CA 0.129 62.242 62.100 0.021 0.000 1.018 55 T CB 1.151 70.040 68.868 0.035 0.000 1.151 55 T HN 1.353 nan 8.240 nan 0.000 0.529 56 S N 1.432 117.137 115.700 0.007 0.000 2.374 56 S HA -0.234 4.236 4.470 -0.000 0.000 0.227 56 S C 1.595 176.193 174.600 -0.003 0.000 1.037 56 S CA 1.523 59.722 58.200 -0.002 0.000 1.024 56 S CB -0.930 62.270 63.200 0.001 0.000 0.861 56 S HN 0.905 nan 8.310 nan 0.000 0.456 57 N N 0.665 119.369 118.700 0.006 0.000 2.353 57 N HA 0.068 4.808 4.740 -0.000 0.000 0.185 57 N C 0.245 175.758 175.510 0.006 0.000 1.098 57 N CA 0.224 53.278 53.050 0.007 0.000 0.872 57 N CB -0.007 38.490 38.487 0.016 0.000 0.970 57 N HN 0.530 nan 8.380 nan 0.000 0.467 58 Q N 1.411 121.216 119.800 0.007 0.000 2.709 58 Q HA 0.127 4.467 4.340 -0.000 0.000 0.232 58 Q C -0.573 175.424 176.000 -0.006 0.000 0.856 58 Q CA -0.463 55.342 55.803 0.002 0.000 0.788 58 Q CB 0.847 29.599 28.738 0.024 0.000 1.386 58 Q HN 0.167 nan 8.270 nan 0.000 0.453 59 D N 1.697 122.081 120.400 -0.027 0.000 2.348 59 D HA -0.077 4.563 4.640 -0.000 0.000 0.216 59 D C -0.433 175.843 176.300 -0.041 0.000 0.970 59 D CA 0.398 54.376 54.000 -0.037 0.000 0.889 59 D CB 0.341 41.107 40.800 -0.057 0.000 0.912 59 D HN 0.329 nan 8.370 nan 0.000 0.524 60 N N 0.767 119.440 118.700 -0.045 0.000 2.699 60 N HA 0.069 4.809 4.740 -0.000 0.000 0.317 60 N C 1.031 176.515 175.510 -0.044 0.000 1.661 60 N CA -0.288 52.725 53.050 -0.061 0.000 0.979 60 N CB 1.037 39.468 38.487 -0.094 0.000 1.329 60 N HN 0.067 nan 8.380 nan 0.000 0.497 61 Q N -0.351 119.459 119.800 0.017 0.000 2.046 61 Q HA 0.054 4.394 4.340 -0.000 0.000 0.200 61 Q C -0.323 175.733 176.000 0.093 0.000 0.975 61 Q CA 1.074 56.922 55.803 0.074 0.000 0.836 61 Q CB 0.216 29.031 28.738 0.129 0.000 0.896 61 Q HN 0.425 nan 8.270 nan 0.000 0.428 62 F N -0.137 119.773 119.950 -0.067 0.000 2.651 62 F HA 0.389 4.916 4.527 -0.000 0.000 0.329 62 F C -1.646 174.163 175.800 0.016 0.000 1.186 62 F CA -0.806 57.141 58.000 -0.088 0.000 1.046 62 F CB 1.082 40.059 39.000 -0.040 0.000 1.296 62 F HN -0.190 nan 8.300 nan 0.000 0.497 63 I N 4.686 125.131 120.570 -0.210 0.000 2.534 63 I HA 0.440 4.610 4.170 -0.000 0.000 0.288 63 I C -0.537 175.486 176.117 -0.158 0.000 1.077 63 I CA -0.872 60.418 61.300 -0.017 0.000 1.051 63 I CB 2.338 40.356 38.000 0.029 0.000 1.234 63 I HN 0.585 nan 8.210 nan 0.000 0.425 64 T N 1.643 116.142 114.554 -0.091 0.000 2.929 64 T HA 0.851 5.201 4.350 -0.000 0.000 0.284 64 T C -0.062 174.525 174.700 -0.189 0.000 1.014 64 T CA -0.572 61.310 62.100 -0.364 0.000 1.051 64 T CB 1.863 70.316 68.868 -0.693 0.000 1.028 64 T HN 0.806 nan 8.240 nan 0.000 0.485 65 S N 1.280 116.857 115.700 -0.206 0.000 2.643 65 S HA 0.789 5.259 4.470 -0.000 0.000 0.270 65 S C -0.941 173.652 174.600 -0.013 0.000 1.166 65 S CA -1.139 56.928 58.200 -0.222 0.000 0.815 65 S CB 1.483 64.354 63.200 -0.549 0.000 1.139 65 S HN 1.430 nan 8.310 nan 0.000 0.472 66 M N -0.086 119.537 119.600 0.038 0.000 2.682 66 M HA 0.888 5.368 4.480 -0.000 0.000 0.272 66 M C -2.090 174.332 176.300 0.204 0.000 1.232 66 M CA -0.965 54.394 55.300 0.099 0.000 0.849 66 M CB 1.902 34.535 32.600 0.055 0.000 1.695 66 M HN 1.276 nan 8.290 nan 0.000 0.481 67 Y N -1.628 118.690 120.300 0.029 0.000 2.662 67 Y HA 0.761 5.311 4.550 -0.000 0.000 0.334 67 Y C -2.473 173.405 175.900 -0.036 0.000 1.185 67 Y CA -1.409 56.691 58.100 0.001 0.000 1.074 67 Y CB 0.701 39.121 38.460 -0.066 0.000 1.330 67 Y HN 0.590 nan 8.280 nan 0.000 0.458 68 V N 3.539 123.588 119.914 0.225 0.000 2.398 68 V HA 0.402 4.522 4.120 -0.000 0.000 0.286 68 V C -0.015 176.189 176.094 0.183 0.000 1.026 68 V CA -1.120 61.230 62.300 0.085 0.000 0.868 68 V CB 1.254 33.108 31.823 0.050 0.000 0.982 68 V HN 0.758 nan 8.190 nan 0.000 0.443 69 K N 2.025 122.481 120.400 0.093 0.000 2.149 69 K HA 0.148 4.468 4.320 -0.000 0.000 0.245 69 K C 1.497 178.132 176.600 0.060 0.000 1.024 69 K CA 0.397 56.756 56.287 0.121 0.000 0.899 69 K CB 0.459 32.991 32.500 0.054 0.000 1.038 69 K HN 0.814 nan 8.250 nan 0.000 0.496 70 S N 0.529 116.255 115.700 0.043 0.000 2.400 70 S HA -0.187 4.283 4.470 -0.000 0.000 0.232 70 S C 1.206 175.815 174.600 0.014 0.000 1.025 70 S CA 1.772 59.985 58.200 0.021 0.000 0.993 70 S CB -0.428 62.778 63.200 0.010 0.000 0.808 70 S HN 0.778 nan 8.310 nan 0.000 0.478 71 D N 0.582 120.988 120.400 0.010 0.000 2.336 71 D HA 0.261 4.901 4.640 -0.000 0.000 0.229 71 D C 1.370 177.671 176.300 0.001 0.000 1.061 71 D CA 0.583 54.586 54.000 0.004 0.000 0.875 71 D CB -0.696 40.103 40.800 -0.001 0.000 0.904 71 D HN 0.612 nan 8.370 nan 0.000 0.525 72 G N -0.757 108.044 108.800 0.002 0.000 2.176 72 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.253 72 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.253 72 G C 0.417 175.296 174.900 -0.035 0.000 0.979 72 G CA 0.280 45.376 45.100 -0.006 0.000 0.641 72 G HN 0.465 nan 8.290 nan 0.000 0.530 73 T N 1.259 115.788 114.554 -0.042 0.000 2.901 73 T HA 0.456 4.806 4.350 -0.000 0.000 0.301 73 T C 0.387 175.012 174.700 -0.126 0.000 1.012 73 T CA 0.058 62.113 62.100 -0.076 0.000 1.135 73 T CB 1.502 70.330 68.868 -0.067 0.000 0.936 73 T HN 0.650 nan 8.240 nan 0.000 0.539 74 L N 4.235 125.363 121.223 -0.159 0.000 2.331 74 L HA 0.450 4.790 4.340 -0.000 0.000 0.278 74 L C -0.156 176.565 176.870 -0.248 0.000 1.106 74 L CA -0.037 54.679 54.840 -0.207 0.000 0.824 74 L CB 0.451 42.381 42.059 -0.216 0.000 1.142 74 L HN 0.448 nan 8.230 nan 0.000 0.443 75 N N 4.318 122.796 118.700 -0.370 0.000 2.399 75 N HA 0.537 5.277 4.740 -0.000 0.000 0.280 75 N C -1.593 173.765 175.510 -0.253 0.000 1.008 75 N CA -0.263 52.516 53.050 -0.451 0.000 0.894 75 N CB 1.369 39.203 38.487 -1.088 0.000 1.273 75 N HN 0.565 nan 8.380 nan 0.000 0.486 76 L N 1.463 122.638 121.223 -0.080 0.000 2.296 76 L HA 0.743 5.083 4.340 -0.000 0.000 0.286 76 L C 0.844 177.782 176.870 0.115 0.000 1.023 76 L CA -0.894 53.949 54.840 0.006 0.000 0.812 76 L CB 1.772 43.719 42.059 -0.187 0.000 1.223 76 L HN 0.484 nan 8.230 nan 0.000 0.421 77 G N 2.678 111.565 108.800 0.145 0.000 2.473 77 G HA2 0.717 4.677 3.960 -0.000 0.000 0.321 77 G HA3 0.717 4.677 3.960 -0.000 0.000 0.321 77 G C -1.839 172.980 174.900 -0.135 0.000 1.200 77 G CA -0.417 44.509 45.100 -0.291 0.000 0.963 77 G HN 0.350 nan 8.290 nan 0.000 0.483 78 L N -0.306 120.751 121.223 -0.276 0.000 2.445 78 L HA 0.698 5.038 4.340 -0.000 0.000 0.262 78 L C -0.713 175.956 176.870 -0.336 0.000 0.974 78 L CA -0.663 54.007 54.840 -0.283 0.000 0.822 78 L CB 2.459 44.401 42.059 -0.194 0.000 1.339 78 L HN 0.634 nan 8.230 nan 0.000 0.409 79 Q N 3.342 122.910 119.800 -0.386 0.000 2.304 79 Q HA 0.775 5.115 4.340 -0.000 0.000 0.270 79 Q C -2.177 173.564 176.000 -0.431 0.000 1.035 79 Q CA -0.691 54.926 55.803 -0.310 0.000 0.781 79 Q CB 2.297 30.932 28.738 -0.172 0.000 1.261 79 Q HN 0.591 nan 8.270 nan 0.000 0.444 80 V N 4.301 123.979 119.914 -0.394 0.000 2.588 80 V HA 0.323 4.443 4.120 -0.000 0.000 0.304 80 V C -0.162 175.719 176.094 -0.355 0.000 1.042 80 V CA -0.720 61.312 62.300 -0.447 0.000 0.877 80 V CB 1.539 32.977 31.823 -0.641 0.000 0.996 80 V HN 1.056 nan 8.190 nan 0.000 0.425 81 N N 4.020 122.511 118.700 -0.347 0.000 2.705 81 N HA -0.244 4.496 4.740 -0.000 0.000 0.255 81 N C 0.682 176.051 175.510 -0.235 0.000 1.008 81 N CA 1.485 54.301 53.050 -0.389 0.000 0.742 81 N CB -0.747 37.192 38.487 -0.913 0.000 0.906 81 N HN 1.918 nan 8.380 nan 0.000 0.541 82 A N -1.635 121.087 122.820 -0.165 0.000 2.816 82 A HA -0.256 4.064 4.320 -0.000 0.000 0.270 82 A C 1.098 178.616 177.584 -0.111 0.000 1.413 82 A CA 1.679 53.644 52.037 -0.119 0.000 0.866 82 A CB -2.464 16.482 19.000 -0.090 0.000 1.032 82 A HN 1.880 nan 8.150 nan 0.000 0.642 83 S N 0.136 115.755 115.700 -0.135 0.000 2.626 83 S HA 0.635 5.105 4.470 -0.000 0.000 0.257 83 S C 0.699 175.250 174.600 -0.082 0.000 1.288 83 S CA 0.234 58.372 58.200 -0.103 0.000 0.980 83 S CB 0.787 63.918 63.200 -0.115 0.000 0.975 83 S HN 2.040 nan 8.310 nan 0.000 0.577 84 S N 0.647 116.312 115.700 -0.058 0.000 2.614 84 S HA 0.293 4.762 4.470 -0.000 0.000 0.265 84 S C -0.132 174.425 174.600 -0.071 0.000 1.303 84 S CA -0.924 57.255 58.200 -0.036 0.000 1.000 84 S CB -0.251 62.945 63.200 -0.007 0.000 0.935 84 S HN 0.697 nan 8.310 nan 0.000 0.551 85 N N 2.107 120.771 118.700 -0.061 0.000 2.475 85 N HA 0.157 4.897 4.740 -0.000 0.000 0.267 85 N C -0.593 174.746 175.510 -0.285 0.000 1.169 85 N CA 0.060 52.985 53.050 -0.207 0.000 0.947 85 N CB 0.447 38.810 38.487 -0.207 0.000 1.061 85 N HN 0.508 nan 8.380 nan 0.000 0.466 86 K N 2.966 123.156 120.400 -0.351 0.000 2.213 86 K HA 0.305 4.625 4.320 -0.000 0.000 0.270 86 K C -0.664 175.716 176.600 -0.366 0.000 1.002 86 K CA -0.421 55.727 56.287 -0.231 0.000 0.868 86 K CB 0.865 33.288 32.500 -0.129 0.000 1.093 86 K HN 0.403 nan 8.250 nan 0.000 0.454 87 Y N 1.731 122.030 120.300 -0.002 0.000 2.409 87 Y HA 0.490 5.040 4.550 -0.000 0.000 0.339 87 Y C 0.334 176.195 175.900 -0.064 0.000 1.033 87 Y CA -0.821 57.259 58.100 -0.034 0.000 1.094 87 Y CB 1.592 40.047 38.460 -0.009 0.000 1.210 87 Y HN 0.344 nan 8.280 nan 0.000 0.456 88 I N 2.021 122.631 120.570 0.066 0.000 2.466 88 I HA 0.238 4.408 4.170 -0.000 0.000 0.289 88 I C -0.395 175.683 176.117 -0.065 0.000 1.026 88 I CA -0.741 60.544 61.300 -0.024 0.000 1.078 88 I CB 1.991 39.941 38.000 -0.084 0.000 1.249 88 I HN 0.496 nan 8.210 nan 0.000 0.429 89 S N 4.830 120.486 115.700 -0.073 0.000 2.565 89 S HA 0.371 4.841 4.470 -0.000 0.000 0.274 89 S C -0.484 174.053 174.600 -0.105 0.000 1.309 89 S CA -0.275 57.862 58.200 -0.105 0.000 1.043 89 S CB 0.449 63.598 63.200 -0.084 0.000 0.939 89 S HN 0.678 nan 8.310 nan 0.000 0.504 90 c N 6.378 124.909 118.600 -0.115 0.000 2.351 90 c HA 0.536 5.106 4.570 -0.000 0.000 0.326 90 c C -1.856 172.189 174.090 -0.075 0.000 1.272 90 c CA -1.395 54.876 56.329 -0.097 0.000 1.650 90 c CB 1.321 43.769 42.510 -0.103 0.000 2.257 90 c HN 0.721 nan 8.230 nan 0.000 0.505 91 P HA 0.218 nan 4.420 nan 0.000 0.232 91 P C -0.544 176.745 177.300 -0.019 0.000 1.738 91 P CA 0.785 63.865 63.100 -0.032 0.000 0.948 91 P CB -0.061 31.625 31.700 -0.022 0.000 1.943 92 I N -0.900 119.650 120.570 -0.034 0.000 2.644 92 I HA 0.283 4.453 4.170 -0.000 0.000 0.291 92 I C -0.763 175.326 176.117 -0.046 0.000 1.180 92 I CA -1.100 60.191 61.300 -0.016 0.000 1.040 92 I CB 2.991 40.992 38.000 0.001 0.000 1.255 92 I HN -0.147 nan 8.210 nan 0.000 0.422 93 E N 7.411 127.607 120.200 -0.006 0.000 2.259 93 E HA 0.282 4.632 4.350 -0.000 0.000 0.281 93 E C -0.963 175.624 176.600 -0.021 0.000 1.037 93 E CA -0.657 55.736 56.400 -0.011 0.000 0.854 93 E CB 0.901 30.615 29.700 0.024 0.000 1.051 93 E HN 0.385 nan 8.360 nan 0.000 0.409 94 I N 4.458 124.975 120.570 -0.089 0.000 2.342 94 I HA 0.139 4.309 4.170 -0.000 0.000 0.291 94 I C -0.026 176.122 176.117 0.052 0.000 1.010 94 I CA -0.306 60.909 61.300 -0.143 0.000 1.308 94 I CB 1.168 39.021 38.000 -0.245 0.000 1.400 94 I HN 0.520 nan 8.210 nan 0.000 0.488 95 E N 7.023 127.355 120.200 0.219 0.000 2.114 95 E HA 0.369 4.719 4.350 -0.000 0.000 0.266 95 E C -0.323 176.393 176.600 0.194 0.000 0.896 95 E CA -0.778 55.728 56.400 0.177 0.000 0.750 95 E CB 1.740 31.544 29.700 0.174 0.000 1.121 95 E HN 0.421 nan 8.360 nan 0.000 0.413 96 L N 1.333 122.627 121.223 0.118 0.000 2.559 96 L HA 0.084 4.424 4.340 -0.000 0.000 0.282 96 L C 1.494 178.424 176.870 0.099 0.000 1.232 96 L CA 1.008 55.914 54.840 0.110 0.000 0.885 96 L CB -0.016 42.086 42.059 0.072 0.000 1.131 96 L HN 0.923 nan 8.230 nan 0.000 0.498 97 G N 1.303 110.171 108.800 0.112 0.000 2.194 97 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.236 97 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.236 97 G C 0.196 175.071 174.900 -0.041 0.000 0.987 97 G CA -0.468 44.665 45.100 0.055 0.000 0.635 97 G HN 0.506 nan 8.290 nan 0.000 0.520 98 Q N -0.822 118.977 119.800 -0.001 0.000 2.248 98 Q HA 0.574 4.914 4.340 -0.000 0.000 0.263 98 Q C -0.358 175.488 176.000 -0.258 0.000 1.007 98 Q CA -0.692 55.043 55.803 -0.113 0.000 0.877 98 Q CB 1.077 29.763 28.738 -0.088 0.000 1.315 98 Q HN 0.386 nan 8.270 nan 0.000 0.454 99 W N 1.173 122.297 121.300 -0.292 0.000 2.251 99 W HA 0.360 5.020 4.660 -0.000 0.000 0.329 99 W C -0.493 175.640 176.519 -0.644 0.000 1.234 99 W CA -0.009 57.180 57.345 -0.261 0.000 1.228 99 W CB 0.628 30.024 29.460 -0.107 0.000 1.135 99 W HN 0.418 nan 8.180 nan 0.000 0.576 100 Y N 0.645 121.173 120.300 0.380 0.000 2.544 100 Y HA 0.186 4.736 4.550 -0.000 0.000 0.342 100 Y C -0.261 175.770 175.900 0.218 0.000 1.062 100 Y CA -1.383 56.860 58.100 0.238 0.000 1.023 100 Y CB 1.537 40.090 38.460 0.154 0.000 1.308 100 Y HN 0.309 nan 8.280 nan 0.000 0.457 101 H N 2.374 121.595 119.070 0.251 0.000 2.488 101 H HA 0.713 5.269 4.556 -0.000 0.000 0.322 101 H C -1.576 173.843 175.328 0.151 0.000 1.078 101 H CA -0.295 55.845 56.048 0.154 0.000 1.260 101 H CB 1.269 31.081 29.762 0.083 0.000 1.425 101 H HN 0.524 nan 8.280 nan 0.000 0.471 102 V N 5.061 124.805 119.914 -0.283 0.000 2.735 102 V HA 0.291 4.411 4.120 -0.000 0.000 0.310 102 V C -0.461 175.567 176.094 -0.111 0.000 1.061 102 V CA -0.650 61.600 62.300 -0.083 0.000 0.913 102 V CB 1.937 33.743 31.823 -0.028 0.000 1.005 102 V HN 0.888 nan 8.190 nan 0.000 0.428 103 c N 3.734 122.381 118.600 0.077 0.000 2.686 103 c HA 0.714 5.284 4.570 -0.000 0.000 0.318 103 c C -1.025 173.173 174.090 0.179 0.000 1.160 103 c CA -0.466 55.957 56.329 0.157 0.000 1.396 103 c CB 1.139 43.761 42.510 0.187 0.000 1.924 103 c HN 1.013 nan 8.230 nan 0.000 0.471 104 H N 2.304 121.444 119.070 0.115 0.000 2.511 104 H HA 0.601 5.157 4.556 -0.000 0.000 0.328 104 H C -0.472 174.990 175.328 0.223 0.000 1.044 104 H CA -0.173 55.965 56.048 0.150 0.000 1.212 104 H CB 1.588 31.412 29.762 0.103 0.000 1.428 104 H HN 0.438 nan 8.280 nan 0.000 0.483 105 V N 4.095 124.210 119.914 0.335 0.000 2.384 105 V HA 0.207 4.327 4.120 -0.000 0.000 0.287 105 V C -0.912 175.401 176.094 0.365 0.000 1.020 105 V CA -0.820 61.662 62.300 0.304 0.000 0.850 105 V CB 0.996 32.973 31.823 0.257 0.000 0.987 105 V HN 0.759 nan 8.190 nan 0.000 0.436 106 W N 4.532 125.956 121.300 0.207 0.000 2.883 106 W HA 0.705 5.365 4.660 -0.000 0.000 0.335 106 W C -0.501 176.109 176.519 0.153 0.000 1.083 106 W CA -0.605 56.865 57.345 0.209 0.000 1.233 106 W CB 2.086 31.777 29.460 0.385 0.000 1.412 106 W HN 0.475 nan 8.180 nan 0.000 0.490 107 S N 3.598 118.752 115.700 -0.911 0.000 2.756 107 S HA 0.432 4.902 4.470 -0.000 0.000 0.303 107 S C 0.604 174.493 174.600 -1.186 0.000 1.135 107 S CA 0.008 57.644 58.200 -0.940 0.000 1.066 107 S CB 0.839 63.805 63.200 -0.390 0.000 1.008 107 S HN 0.919 nan 8.310 nan 0.000 0.482 108 G N 2.929 110.866 108.800 -1.438 0.000 2.650 108 G HA2 -0.004 3.956 3.960 -0.000 0.000 0.214 108 G HA3 -0.004 3.956 3.960 -0.000 0.000 0.214 108 G C 1.144 175.906 174.900 -0.231 0.000 1.136 108 G CA 0.724 45.474 45.100 -0.583 0.000 0.789 108 G HN 0.636 nan 8.290 nan 0.000 0.536 109 V N 2.257 122.004 119.914 -0.277 0.000 2.295 109 V HA -0.121 3.999 4.120 -0.000 0.000 0.246 109 V C 2.309 178.347 176.094 -0.093 0.000 1.049 109 V CA 2.251 64.466 62.300 -0.143 0.000 1.024 109 V CB -0.233 31.507 31.823 -0.139 0.000 0.648 109 V HN 0.636 nan 8.190 nan 0.000 0.447 110 D N -1.169 119.163 120.400 -0.114 0.000 2.469 110 D HA 0.178 4.818 4.640 -0.000 0.000 0.213 110 D C 1.483 177.765 176.300 -0.031 0.000 1.135 110 D CA 0.759 54.724 54.000 -0.059 0.000 0.834 110 D CB 0.488 41.255 40.800 -0.056 0.000 1.009 110 D HN 0.503 nan 8.370 nan 0.000 0.507 111 G N 1.442 110.214 108.800 -0.047 0.000 2.176 111 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.252 111 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.252 111 G C 0.135 175.076 174.900 0.068 0.000 1.024 111 G CA 0.273 45.409 45.100 0.060 0.000 0.755 111 G HN 0.609 nan 8.290 nan 0.000 0.507 112 R N -0.080 120.416 120.500 -0.008 0.000 2.368 112 R HA 0.765 5.104 4.340 -0.000 0.000 0.302 112 R C 0.227 176.580 176.300 0.088 0.000 1.002 112 R CA -0.746 55.371 56.100 0.027 0.000 0.929 112 R CB 0.622 30.916 30.300 -0.010 0.000 1.073 112 R HN 0.344 nan 8.270 nan 0.000 0.464 113 M N 3.708 123.382 119.600 0.123 0.000 2.383 113 M HA 0.708 5.188 4.480 -0.000 0.000 0.325 113 M C -1.615 174.725 176.300 0.067 0.000 1.092 113 M CA -0.528 54.871 55.300 0.165 0.000 0.961 113 M CB 2.086 34.779 32.600 0.154 0.000 1.672 113 M HN 0.798 nan 8.290 nan 0.000 0.438 114 A N 4.006 126.870 122.820 0.072 0.000 2.488 114 A HA 0.747 5.067 4.320 -0.000 0.000 0.298 114 A C -1.424 176.117 177.584 -0.072 0.000 1.044 114 A CA -0.616 51.396 52.037 -0.042 0.000 0.693 114 A CB 1.592 20.597 19.000 0.009 0.000 1.272 114 A HN 1.004 nan 8.150 nan 0.000 0.402 115 V N -0.794 118.942 119.914 -0.297 0.000 2.914 115 V HA 0.946 5.066 4.120 -0.000 0.000 0.314 115 V C -1.348 174.486 176.094 -0.433 0.000 1.084 115 V CA -0.976 61.160 62.300 -0.273 0.000 0.963 115 V CB 1.418 33.017 31.823 -0.374 0.000 1.025 115 V HN 0.811 nan 8.190 nan 0.000 0.432 116 Y N 1.208 121.451 120.300 -0.095 0.000 2.477 116 Y HA 0.870 5.420 4.550 -0.000 0.000 0.347 116 Y C 0.226 176.128 175.900 0.003 0.000 0.981 116 Y CA -0.433 57.651 58.100 -0.026 0.000 1.033 116 Y CB 2.448 40.916 38.460 0.015 0.000 1.245 116 Y HN 1.087 nan 8.280 nan 0.000 0.455 117 A N 2.319 125.234 122.820 0.158 0.000 2.319 117 A HA 0.610 4.930 4.320 -0.000 0.000 0.310 117 A C -0.285 177.415 177.584 0.193 0.000 1.152 117 A CA -0.878 51.244 52.037 0.143 0.000 0.783 117 A CB 0.236 19.269 19.000 0.056 0.000 1.184 117 A HN 0.893 nan 8.150 nan 0.000 0.474 118 N N 1.188 120.040 118.700 0.254 0.000 2.727 118 N HA -0.216 4.524 4.740 -0.000 0.000 0.249 118 N C 1.016 176.604 175.510 0.130 0.000 1.048 118 N CA 2.587 55.766 53.050 0.215 0.000 0.714 118 N CB -1.190 37.413 38.487 0.194 0.000 0.959 118 N HN 2.134 nan 8.380 nan 0.000 0.544 119 G N -2.639 106.247 108.800 0.144 0.000 2.184 119 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.264 119 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.264 119 G C 0.019 174.995 174.900 0.127 0.000 0.975 119 G CA 0.590 45.721 45.100 0.051 0.000 0.642 119 G HN 0.581 nan 8.290 nan 0.000 0.536 120 S N 2.239 118.055 115.700 0.193 0.000 2.501 120 S HA 0.676 5.146 4.470 -0.000 0.000 0.301 120 S C -2.289 172.442 174.600 0.218 0.000 1.096 120 S CA -0.981 57.334 58.200 0.192 0.000 1.063 120 S CB 2.803 66.062 63.200 0.099 0.000 1.042 120 S HN 0.282 nan 8.310 nan 0.000 0.494 121 P HA 0.173 nan 4.420 nan 0.000 0.271 121 P C -0.187 176.973 177.300 -0.234 0.000 1.220 121 P CA -0.195 62.730 63.100 -0.292 0.000 0.768 121 P CB 0.492 32.097 31.700 -0.159 0.000 0.848 122 c N 2.594 120.994 118.600 -0.332 0.000 2.674 122 c HA 0.522 5.092 4.570 -0.000 0.000 0.276 122 c C 1.325 175.305 174.090 -0.184 0.000 1.300 122 c CA 0.902 57.112 56.329 -0.198 0.000 1.732 122 c CB -0.617 41.782 42.510 -0.184 0.000 2.076 122 c HN 0.852 nan 8.230 nan 0.000 0.548 123 G N 0.179 108.833 108.800 -0.244 0.000 2.368 123 G HA2 0.419 4.379 3.960 -0.000 0.000 0.302 123 G HA3 0.419 4.379 3.960 -0.000 0.000 0.302 123 G C -0.830 173.966 174.900 -0.174 0.000 1.329 123 G CA 0.112 45.111 45.100 -0.168 0.000 0.935 123 G HN 0.402 nan 8.290 nan 0.000 0.590 124 T N -2.458 112.034 114.554 -0.104 0.000 2.865 124 T HA 0.832 5.182 4.350 -0.000 0.000 0.294 124 T C -0.394 174.285 174.700 -0.036 0.000 1.119 124 T CA -0.454 61.604 62.100 -0.070 0.000 1.007 124 T CB 2.258 71.097 68.868 -0.047 0.000 1.225 124 T HN 1.435 nan 8.240 nan 0.000 0.515 125 M N 1.205 120.799 119.600 -0.010 0.000 2.371 125 M HA 0.492 4.972 4.480 -0.000 0.000 0.287 125 M C -1.474 174.843 176.300 0.028 0.000 1.149 125 M CA -0.564 54.739 55.300 0.006 0.000 0.929 125 M CB 2.151 34.754 32.600 0.005 0.000 1.683 125 M HN 0.698 nan 8.290 nan 0.000 0.470 126 E N 2.167 122.382 120.200 0.025 0.000 2.292 126 E HA 0.357 4.707 4.350 -0.000 0.000 0.258 126 E C -0.403 176.226 176.600 0.049 0.000 1.115 126 E CA -0.088 56.333 56.400 0.035 0.000 0.929 126 E CB 0.556 30.269 29.700 0.022 0.000 1.161 126 E HN 0.809 nan 8.360 nan 0.000 0.453 127 N N -0.626 118.109 118.700 0.059 0.000 2.725 127 N HA -0.153 4.586 4.740 -0.000 0.000 0.251 127 N C -1.036 174.528 175.510 0.091 0.000 1.031 127 N CA 0.428 53.520 53.050 0.069 0.000 0.720 127 N CB -1.346 37.168 38.487 0.045 0.000 0.930 127 N HN 0.076 nan 8.380 nan 0.000 0.543 128 V N -0.177 119.827 119.914 0.150 0.000 2.293 128 V HA 0.561 4.681 4.120 -0.000 0.000 0.275 128 V C 1.380 177.698 176.094 0.373 0.000 1.021 128 V CA 0.134 62.545 62.300 0.185 0.000 0.815 128 V CB 1.088 33.029 31.823 0.197 0.000 1.025 128 V HN 0.599 nan 8.190 nan 0.000 0.448 129 G N 3.920 112.867 108.800 0.245 0.000 2.249 129 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.273 129 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.273 129 G C 0.289 175.475 174.900 0.477 0.000 1.036 129 G CA 0.717 46.035 45.100 0.362 0.000 0.824 129 G HN 0.752 nan 8.290 nan 0.000 0.504 130 K N 0.017 120.582 120.400 0.276 0.000 2.447 130 K HA 0.409 4.729 4.320 -0.000 0.000 0.281 130 K C 1.678 178.387 176.600 0.182 0.000 1.031 130 K CA 0.967 57.367 56.287 0.187 0.000 1.019 130 K CB -0.284 32.283 32.500 0.112 0.000 0.918 130 K HN 1.414 nan 8.250 nan 0.000 0.476 131 G N 2.621 111.511 108.800 0.149 0.000 2.184 131 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 131 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 131 G C -0.178 174.841 174.900 0.200 0.000 0.975 131 G CA 0.719 45.896 45.100 0.129 0.000 0.642 131 G HN 0.871 nan 8.290 nan 0.000 0.536 132 H N 1.008 120.203 119.070 0.208 0.000 2.548 132 H HA 0.681 5.237 4.556 -0.000 0.000 0.331 132 H C 0.163 175.684 175.328 0.322 0.000 1.093 132 H CA 0.183 56.383 56.048 0.252 0.000 1.367 132 H CB 0.681 30.618 29.762 0.291 0.000 1.455 132 H HN 0.347 nan 8.280 nan 0.000 0.519 133 Q N 4.821 124.372 119.800 -0.414 0.000 2.310 133 Q HA 0.324 4.664 4.340 -0.000 0.000 0.270 133 Q C -0.377 175.337 176.000 -0.477 0.000 1.025 133 Q CA -0.689 54.966 55.803 -0.246 0.000 0.772 133 Q CB 2.276 30.959 28.738 -0.092 0.000 1.253 133 Q HN 0.658 nan 8.270 nan 0.000 0.450 134 I N 2.856 123.307 120.570 -0.198 0.000 2.581 134 I HA -0.032 4.138 4.170 -0.000 0.000 0.285 134 I C 0.798 176.902 176.117 -0.022 0.000 1.129 134 I CA 0.150 61.413 61.300 -0.062 0.000 1.397 134 I CB 0.305 38.361 38.000 0.092 0.000 1.399 134 I HN 0.610 nan 8.210 nan 0.000 0.537 135 S N 5.531 121.231 115.700 -0.001 0.000 2.573 135 S HA 0.404 4.874 4.470 -0.000 0.000 0.277 135 S C 0.379 174.993 174.600 0.024 0.000 1.346 135 S CA -1.026 57.182 58.200 0.014 0.000 1.034 135 S CB 1.154 64.372 63.200 0.030 0.000 0.879 135 S HN 0.712 nan 8.310 nan 0.000 0.528 136 A N 1.389 124.220 122.820 0.019 0.000 2.466 136 A HA 0.540 4.860 4.320 -0.000 0.000 0.238 136 A C 1.449 179.047 177.584 0.023 0.000 1.074 136 A CA 0.013 52.062 52.037 0.020 0.000 0.774 136 A CB -1.182 17.828 19.000 0.016 0.000 1.015 136 A HN 2.492 nan 8.150 nan 0.000 0.498 137 G N 0.628 109.443 108.800 0.024 0.000 2.131 137 G HA2 0.097 4.057 3.960 -0.000 0.000 0.223 137 G HA3 0.097 4.057 3.960 -0.000 0.000 0.223 137 G C 0.701 175.618 174.900 0.028 0.000 0.990 137 G CA 0.324 45.439 45.100 0.025 0.000 0.671 137 G HN 1.930 nan 8.290 nan 0.000 0.521 138 G N -0.009 108.809 108.800 0.030 0.000 2.378 138 G HA2 0.510 4.470 3.960 -0.000 0.000 0.255 138 G HA3 0.510 4.470 3.960 -0.000 0.000 0.255 138 G C 0.156 175.072 174.900 0.027 0.000 1.270 138 G CA 0.751 45.870 45.100 0.031 0.000 0.876 138 G HN 0.469 nan 8.290 nan 0.000 0.521 139 T N 1.740 116.309 114.554 0.025 0.000 2.767 139 T HA 0.373 4.723 4.350 -0.000 0.000 0.288 139 T C 0.208 174.911 174.700 0.005 0.000 0.963 139 T CA -0.239 61.885 62.100 0.039 0.000 1.019 139 T CB 1.505 70.403 68.868 0.049 0.000 0.923 139 T HN 0.259 nan 8.240 nan 0.000 0.468 140 V N 4.679 124.601 119.914 0.012 0.000 2.394 140 V HA 0.475 4.595 4.120 -0.000 0.000 0.282 140 V C -0.039 176.088 176.094 0.054 0.000 1.031 140 V CA -0.574 61.654 62.300 -0.120 0.000 0.881 140 V CB 1.567 33.222 31.823 -0.280 0.000 0.982 140 V HN 0.643 nan 8.190 nan 0.000 0.451 141 V N 5.914 125.799 119.914 -0.048 0.000 2.604 141 V HA 0.548 4.668 4.120 -0.000 0.000 0.305 141 V C -0.490 175.592 176.094 -0.020 0.000 1.043 141 V CA -0.608 61.738 62.300 0.078 0.000 0.888 141 V CB 2.166 34.064 31.823 0.125 0.000 0.995 141 V HN 0.584 nan 8.190 nan 0.000 0.429 142 I N 3.307 123.921 120.570 0.073 0.000 2.404 142 I HA 0.616 4.786 4.170 -0.000 0.000 0.293 142 I C 1.112 177.172 176.117 -0.094 0.000 0.992 142 I CA 0.253 61.554 61.300 0.002 0.000 1.149 142 I CB 0.792 38.869 38.000 0.128 0.000 1.315 142 I HN 0.896 nan 8.210 nan 0.000 0.446 143 G N 5.063 113.691 108.800 -0.286 0.000 2.217 143 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.246 143 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.246 143 G C 0.184 175.020 174.900 -0.107 0.000 0.990 143 G CA -0.298 44.585 45.100 -0.362 0.000 0.627 143 G HN 0.512 nan 8.290 nan 0.000 0.522 144 Q N -0.322 119.375 119.800 -0.171 0.000 2.456 144 Q HA 0.563 4.903 4.340 -0.000 0.000 0.283 144 Q C -1.249 174.681 176.000 -0.117 0.000 1.084 144 Q CA -0.776 54.866 55.803 -0.268 0.000 0.801 144 Q CB 1.835 29.927 28.738 -1.077 0.000 1.434 144 Q HN 0.272 nan 8.270 nan 0.000 0.419 145 E N 2.264 122.456 120.200 -0.013 0.000 2.134 145 E HA 0.153 4.503 4.350 -0.000 0.000 0.278 145 E C -0.889 175.771 176.600 0.101 0.000 0.959 145 E CA -0.298 56.077 56.400 -0.041 0.000 0.783 145 E CB 1.030 30.565 29.700 -0.274 0.000 1.095 145 E HN 0.502 nan 8.360 nan 0.000 0.399 146 Q N 3.149 122.999 119.800 0.083 0.000 2.261 146 Q HA 0.295 4.635 4.340 -0.000 0.000 0.252 146 Q C -0.590 175.377 176.000 -0.056 0.000 0.915 146 Q CA -0.442 55.402 55.803 0.068 0.000 0.915 146 Q CB 1.308 30.089 28.738 0.071 0.000 1.204 146 Q HN 0.239 nan 8.270 nan 0.000 0.421 147 D N 1.140 121.474 120.400 -0.110 0.000 2.433 147 D HA 0.177 4.817 4.640 -0.000 0.000 0.211 147 D C -0.477 175.750 176.300 -0.121 0.000 1.114 147 D CA 0.410 54.343 54.000 -0.112 0.000 0.837 147 D CB 0.790 41.521 40.800 -0.115 0.000 0.984 147 D HN 0.548 nan 8.370 nan 0.000 0.505 148 K N 0.219 120.530 120.400 -0.149 0.000 2.575 148 K HA 0.326 4.646 4.320 -0.000 0.000 0.279 148 K C -1.083 175.436 176.600 -0.136 0.000 0.969 148 K CA -0.683 55.520 56.287 -0.141 0.000 0.868 148 K CB 1.902 34.295 32.500 -0.179 0.000 1.457 148 K HN -0.235 nan 8.250 nan 0.000 0.426 149 I N 3.102 123.617 120.570 -0.091 0.000 2.752 149 I HA -0.040 4.130 4.170 -0.000 0.000 0.286 149 I C 1.211 177.278 176.117 -0.084 0.000 1.180 149 I CA 1.724 62.988 61.300 -0.059 0.000 1.404 149 I CB 0.028 38.010 38.000 -0.030 0.000 1.389 149 I HN 1.037 nan 8.210 nan 0.000 0.549 150 G N 4.139 112.910 108.800 -0.049 0.000 2.168 150 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.257 150 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.257 150 G C 0.319 175.013 174.900 -0.344 0.000 0.997 150 G CA 0.131 45.213 45.100 -0.030 0.000 0.708 150 G HN 1.144 nan 8.290 nan 0.000 0.520 151 G N -2.943 105.464 108.800 -0.655 0.000 2.664 151 G HA2 0.683 4.643 3.960 -0.000 0.000 0.303 151 G HA3 0.683 4.643 3.960 -0.000 0.000 0.303 151 G C 0.978 175.228 174.900 -1.084 0.000 1.243 151 G CA 1.172 45.496 45.100 -1.294 0.000 0.826 151 G HN 2.017 nan 8.290 nan 0.000 0.498 152 G N -0.884 107.415 108.800 -0.834 0.000 2.246 152 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.273 152 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.273 152 G C 0.115 174.778 174.900 -0.395 0.000 1.055 152 G CA 0.462 45.275 45.100 -0.479 0.000 0.851 152 G HN 0.910 nan 8.290 nan 0.000 0.500 153 F N 0.323 119.991 119.950 -0.469 0.000 2.450 153 F HA 0.532 5.059 4.527 -0.000 0.000 0.339 153 F C 1.068 176.625 175.800 -0.406 0.000 1.146 153 F CA -0.812 56.879 58.000 -0.515 0.000 1.267 153 F CB 0.637 39.145 39.000 -0.820 0.000 1.178 153 F HN 0.203 nan 8.300 nan 0.000 0.585 154 E N 0.862 121.148 120.200 0.143 0.000 2.246 154 E HA 0.143 4.493 4.350 -0.000 0.000 0.266 154 E C 0.418 177.243 176.600 0.376 0.000 0.880 154 E CA -0.376 56.170 56.400 0.244 0.000 0.762 154 E CB 1.667 31.439 29.700 0.120 0.000 1.180 154 E HN 0.733 nan 8.360 nan 0.000 0.416 155 E N 2.489 122.962 120.200 0.454 0.000 2.171 155 E HA -0.281 4.069 4.350 -0.000 0.000 0.197 155 E C 1.141 177.831 176.600 0.151 0.000 0.997 155 E CA 1.068 57.624 56.400 0.260 0.000 0.810 155 E CB 0.085 29.842 29.700 0.095 0.000 0.738 155 E HN 0.380 nan 8.360 nan 0.000 0.467 156 Q N 0.375 120.253 119.800 0.130 0.000 2.437 156 Q HA -0.059 4.281 4.340 -0.000 0.000 0.210 156 Q C 0.873 176.959 176.000 0.143 0.000 0.972 156 Q CA 1.019 56.874 55.803 0.088 0.000 0.903 156 Q CB 0.258 29.039 28.738 0.072 0.000 0.967 156 Q HN 0.601 nan 8.270 nan 0.000 0.486 157 E N 0.113 120.438 120.200 0.209 0.000 2.526 157 E HA 0.051 4.401 4.350 -0.000 0.000 0.208 157 E C 0.148 176.972 176.600 0.374 0.000 0.997 157 E CA -0.154 56.454 56.400 0.346 0.000 0.961 157 E CB 0.736 30.583 29.700 0.245 0.000 1.030 157 E HN 0.131 nan 8.360 nan 0.000 0.483 158 S N 0.140 116.001 115.700 0.268 0.000 2.614 158 S HA 0.236 4.706 4.470 -0.000 0.000 0.265 158 S C -0.599 174.202 174.600 0.336 0.000 1.303 158 S CA -0.734 57.620 58.200 0.256 0.000 1.000 158 S CB 0.888 64.217 63.200 0.216 0.000 0.935 158 S HN 0.308 nan 8.310 nan 0.000 0.551 159 W N 1.302 122.646 121.300 0.073 0.000 2.538 159 W HA 0.617 5.277 4.660 0.000 0.000 0.322 159 W C -1.039 175.447 176.519 -0.056 0.000 1.028 159 W CA -0.319 57.042 57.345 0.027 0.000 1.228 159 W CB 1.714 31.092 29.460 -0.136 0.000 1.356 159 W HN 0.725 nan 8.180 nan 0.000 0.452 160 S N 3.535 118.826 115.700 -0.681 0.000 2.509 160 S HA 0.935 5.405 4.470 -0.000 0.000 0.297 160 S C 0.062 173.709 174.600 -1.588 0.000 1.118 160 S CA 0.110 57.926 58.200 -0.639 0.000 1.074 160 S CB 1.586 64.747 63.200 -0.064 0.000 1.038 160 S HN 0.967 nan 8.310 nan 0.000 0.498 161 G N 1.870 109.791 108.800 -1.466 0.000 2.339 161 G HA2 0.235 4.195 3.960 -0.000 0.000 0.275 161 G HA3 0.235 4.195 3.960 -0.000 0.000 0.275 161 G C -2.175 172.166 174.900 -0.932 0.000 1.323 161 G CA -0.867 42.906 45.100 -2.211 0.000 0.927 161 G HN 0.565 nan 8.290 nan 0.000 0.486 162 E N -0.671 119.191 120.200 -0.563 0.000 2.195 162 E HA 0.676 5.026 4.350 -0.000 0.000 0.271 162 E C -0.916 175.845 176.600 0.268 0.000 0.923 162 E CA -0.656 55.710 56.400 -0.058 0.000 0.790 162 E CB 2.807 32.373 29.700 -0.223 0.000 1.155 162 E HN 0.540 nan 8.360 nan 0.000 0.402 163 L N 1.568 123.047 121.223 0.428 0.000 2.401 163 L HA 0.703 5.043 4.340 -0.000 0.000 0.266 163 L C -1.131 175.825 176.870 0.143 0.000 0.991 163 L CA -0.232 54.797 54.840 0.316 0.000 0.818 163 L CB 1.976 44.179 42.059 0.240 0.000 1.321 163 L HN 0.592 nan 8.230 nan 0.000 0.413 164 S N 1.846 117.477 115.700 -0.115 0.000 2.588 164 S HA 0.403 4.873 4.470 -0.000 0.000 0.269 164 S C -1.046 173.124 174.600 -0.717 0.000 1.157 164 S CA -0.275 57.650 58.200 -0.459 0.000 0.824 164 S CB 1.511 64.621 63.200 -0.150 0.000 1.126 164 S HN 0.864 nan 8.310 nan 0.000 0.464 165 D N 0.572 120.372 120.400 -1.000 0.000 2.689 165 D HA -0.157 4.483 4.640 -0.000 0.000 0.237 165 D C -0.632 175.434 176.300 -0.391 0.000 1.148 165 D CA 0.699 54.411 54.000 -0.480 0.000 0.656 165 D CB -1.102 39.601 40.800 -0.160 0.000 1.050 165 D HN 0.523 nan 8.370 nan 0.000 0.426 166 L N 1.328 122.188 121.223 -0.604 0.000 2.361 166 L HA 0.283 4.623 4.340 -0.000 0.000 0.278 166 L C -0.316 176.541 176.870 -0.022 0.000 1.113 166 L CA 0.507 55.209 54.840 -0.230 0.000 0.849 166 L CB 0.875 42.852 42.059 -0.136 0.000 1.155 166 L HN 0.001 nan 8.230 nan 0.000 0.452 167 Q N 5.148 124.888 119.800 -0.100 0.000 2.304 167 Q HA 0.562 4.902 4.340 -0.000 0.000 0.270 167 Q C -1.361 174.405 176.000 -0.390 0.000 1.035 167 Q CA -0.555 55.065 55.803 -0.305 0.000 0.781 167 Q CB 2.442 30.962 28.738 -0.363 0.000 1.261 167 Q HN 0.488 nan 8.270 nan 0.000 0.444 168 V N 2.232 121.835 119.914 -0.519 0.000 2.588 168 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 168 V C -0.723 175.145 176.094 -0.377 0.000 1.042 168 V CA -0.770 61.336 62.300 -0.325 0.000 0.877 168 V CB 2.035 33.707 31.823 -0.251 0.000 0.996 168 V HN 0.614 nan 8.190 nan 0.000 0.425 169 W N 2.394 123.642 121.300 -0.086 0.000 2.781 169 W HA 0.398 5.057 4.660 -0.000 0.000 0.345 169 W C -0.128 176.349 176.519 -0.069 0.000 1.085 169 W CA -0.636 56.672 57.345 -0.061 0.000 1.198 169 W CB 2.242 31.673 29.460 -0.048 0.000 1.423 169 W HN 0.746 nan 8.180 nan 0.000 0.532 170 D N 0.203 120.708 120.400 0.176 0.000 2.706 170 D HA 0.109 4.749 4.640 -0.000 0.000 0.236 170 D C -0.081 176.262 176.300 0.071 0.000 1.231 170 D CA 0.284 54.335 54.000 0.085 0.000 0.828 170 D CB 0.236 41.063 40.800 0.046 0.000 1.015 170 D HN 0.341 nan 8.370 nan 0.000 0.484 171 E N -0.623 119.632 120.200 0.092 0.000 2.416 171 E HA 0.620 4.970 4.350 -0.000 0.000 0.273 171 E C -1.188 175.403 176.600 -0.014 0.000 0.935 171 E CA -1.362 55.045 56.400 0.012 0.000 0.784 171 E CB 2.157 31.851 29.700 -0.010 0.000 1.301 171 E HN 0.111 nan 8.360 nan 0.000 0.454 172 A N 2.307 125.091 122.820 -0.060 0.000 2.582 172 A HA 0.332 4.652 4.320 -0.000 0.000 0.336 172 A C -0.493 177.035 177.584 -0.092 0.000 1.445 172 A CA -0.476 51.527 52.037 -0.056 0.000 0.997 172 A CB -0.459 18.494 19.000 -0.077 0.000 1.148 172 A HN 0.309 nan 8.150 nan 0.000 0.514 173 L N 2.188 123.321 121.223 -0.150 0.000 2.529 173 L HA 0.119 4.459 4.340 -0.000 0.000 0.287 173 L C 1.641 178.407 176.870 -0.173 0.000 1.241 173 L CA 1.012 55.703 54.840 -0.247 0.000 0.857 173 L CB 0.070 41.880 42.059 -0.416 0.000 1.113 173 L HN 0.797 nan 8.230 nan 0.000 0.504 174 T N -1.365 113.090 114.554 -0.166 0.000 2.788 174 T HA 0.146 4.496 4.350 -0.000 0.000 0.287 174 T C 1.303 175.921 174.700 -0.136 0.000 1.007 174 T CA -0.182 61.866 62.100 -0.087 0.000 1.005 174 T CB 0.568 69.411 68.868 -0.042 0.000 1.012 174 T HN 0.617 nan 8.240 nan 0.000 0.530 175 T N 0.221 114.774 114.554 -0.002 0.000 2.684 175 T HA -0.176 4.174 4.350 -0.000 0.000 0.267 175 T C 1.654 176.313 174.700 -0.068 0.000 1.036 175 T CA 2.185 64.306 62.100 0.035 0.000 1.148 175 T CB -0.754 68.241 68.868 0.212 0.000 0.863 175 T HN 0.921 nan 8.240 nan 0.000 0.436 176 H N 1.148 120.164 119.070 -0.091 0.000 2.353 176 H HA -0.001 4.555 4.556 -0.000 0.000 0.300 176 H C 2.332 177.567 175.328 -0.156 0.000 1.090 176 H CA 1.740 57.729 56.048 -0.099 0.000 1.327 176 H CB -0.199 29.518 29.762 -0.074 0.000 1.383 176 H HN 0.398 nan 8.280 nan 0.000 0.508 177 Q N -0.429 119.170 119.800 -0.336 0.000 2.124 177 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 177 Q C 2.519 178.247 176.000 -0.455 0.000 0.977 177 Q CA 1.524 57.070 55.803 -0.429 0.000 0.850 177 Q CB 0.052 28.579 28.738 -0.352 0.000 0.901 177 Q HN 0.347 nan 8.270 nan 0.000 0.429 178 V N 1.192 120.819 119.914 -0.479 0.000 2.407 178 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 178 V C 2.480 178.350 176.094 -0.373 0.000 1.055 178 V CA 1.976 63.978 62.300 -0.498 0.000 1.049 178 V CB -0.704 30.582 31.823 -0.895 0.000 0.662 178 V HN 0.491 nan 8.190 nan 0.000 0.455 179 S N 0.811 116.309 115.700 -0.336 0.000 2.402 179 S HA -0.207 4.263 4.470 -0.000 0.000 0.229 179 S C 2.045 176.486 174.600 -0.265 0.000 1.021 179 S CA 1.758 59.815 58.200 -0.238 0.000 0.974 179 S CB -0.798 62.309 63.200 -0.156 0.000 0.800 179 S HN 0.750 nan 8.310 nan 0.000 0.484 180 T N -0.611 113.736 114.554 -0.345 0.000 3.023 180 T HA 0.135 4.485 4.350 -0.000 0.000 0.266 180 T C 1.698 176.270 174.700 -0.215 0.000 1.093 180 T CA 0.826 62.761 62.100 -0.275 0.000 1.129 180 T CB -0.599 68.081 68.868 -0.313 0.000 0.899 180 T HN 0.242 nan 8.240 nan 0.000 0.491 181 V N 1.781 121.548 119.914 -0.244 0.000 2.407 181 V HA 0.095 4.215 4.120 -0.000 0.000 0.245 181 V C 3.235 179.135 176.094 -0.322 0.000 1.041 181 V CA 1.418 63.614 62.300 -0.173 0.000 1.040 181 V CB -1.250 30.512 31.823 -0.102 0.000 0.671 181 V HN 0.643 nan 8.190 nan 0.000 0.455 182 A N -0.474 122.025 122.820 -0.535 0.000 1.930 182 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 182 A C 1.716 179.081 177.584 -0.364 0.000 1.175 182 A CA 1.196 52.743 52.037 -0.817 0.000 0.627 182 A CB -0.527 18.103 19.000 -0.616 0.000 0.815 182 A HN 0.466 nan 8.150 nan 0.000 0.443 183 S N -0.776 114.788 115.700 -0.226 0.000 2.673 183 S HA -0.046 4.424 4.470 -0.000 0.000 0.308 183 S C 1.174 175.710 174.600 -0.108 0.000 1.246 183 S CA 0.103 58.224 58.200 -0.132 0.000 1.077 183 S CB -0.208 62.930 63.200 -0.104 0.000 0.814 183 S HN 0.438 nan 8.310 nan 0.000 0.503 184 c N 4.591 123.141 118.600 -0.083 0.000 2.425 184 c HA -0.013 4.557 4.570 -0.000 0.000 0.277 184 c C 2.097 176.155 174.090 -0.054 0.000 1.280 184 c CA 0.474 56.760 56.329 -0.071 0.000 1.744 184 c CB -1.153 41.319 42.510 -0.064 0.000 1.989 184 c HN 0.863 nan 8.230 nan 0.000 0.491 185 N N 0.231 118.905 118.700 -0.044 0.000 2.251 185 N HA 0.121 4.861 4.740 -0.000 0.000 0.217 185 N C 0.737 176.229 175.510 -0.030 0.000 1.124 185 N CA 0.187 53.219 53.050 -0.031 0.000 0.843 185 N CB 0.293 38.766 38.487 -0.022 0.000 1.024 185 N HN 0.558 nan 8.380 nan 0.000 0.501 186 G N 1.108 109.883 108.800 -0.041 0.000 2.504 186 G HA2 0.210 4.170 3.960 -0.000 0.000 0.257 186 G HA3 0.210 4.170 3.960 -0.000 0.000 0.257 186 G C 1.262 176.147 174.900 -0.026 0.000 1.451 186 G CA -0.474 44.602 45.100 -0.040 0.000 1.059 186 G HN 0.203 nan 8.290 nan 0.000 0.550 187 I N -3.364 117.193 120.570 -0.023 0.000 2.928 187 I HA 0.178 4.348 4.170 -0.000 0.000 0.266 187 I C 0.425 176.550 176.117 0.013 0.000 1.234 187 I CA 0.068 61.367 61.300 -0.002 0.000 1.483 187 I CB -0.121 37.880 38.000 0.001 0.000 1.097 187 I HN 0.091 nan 8.210 nan 0.000 0.455 188 R N 0.468 120.972 120.500 0.007 0.000 3.059 188 R HA -0.109 4.231 4.340 -0.000 0.000 0.251 188 R C -2.211 174.136 176.300 0.078 0.000 0.886 188 R CA 0.134 56.253 56.100 0.031 0.000 0.634 188 R CB -2.247 28.067 30.300 0.022 0.000 1.282 188 R HN 0.394 nan 8.270 nan 0.000 0.487 189 P HA 0.100 nan 4.420 nan 0.000 0.269 189 P C -0.050 177.380 177.300 0.217 0.000 1.217 189 P CA 0.082 63.317 63.100 0.224 0.000 0.783 189 P CB 0.621 32.528 31.700 0.345 0.000 0.898 190 R N 0.849 121.442 120.500 0.155 0.000 2.437 190 R HA 0.531 4.871 4.340 -0.000 0.000 0.310 190 R C 0.432 176.523 176.300 -0.348 0.000 0.955 190 R CA -0.690 55.377 56.100 -0.056 0.000 0.851 190 R CB 1.615 31.907 30.300 -0.013 0.000 1.161 190 R HN 0.584 nan 8.270 nan 0.000 0.446 191 G N 1.321 109.561 108.800 -0.933 0.000 2.554 191 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.238 191 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.238 191 G C 0.786 175.251 174.900 -0.725 0.000 1.259 191 G CA -0.474 43.635 45.100 -1.653 0.000 0.843 191 G HN 0.830 nan 8.290 nan 0.000 0.582 192 N N 0.785 119.145 118.700 -0.566 0.000 2.424 192 N HA -0.094 4.646 4.740 -0.000 0.000 0.178 192 N C 1.573 176.999 175.510 -0.141 0.000 1.060 192 N CA 0.875 53.820 53.050 -0.175 0.000 0.901 192 N CB 0.110 38.602 38.487 0.010 0.000 0.979 192 N HN 0.263 nan 8.380 nan 0.000 0.451 193 V N 0.655 120.453 119.914 -0.194 0.000 2.436 193 V HA 0.265 4.385 4.120 -0.000 0.000 0.240 193 V C 1.069 177.071 176.094 -0.152 0.000 1.040 193 V CA 0.743 62.965 62.300 -0.129 0.000 1.052 193 V CB 0.139 31.896 31.823 -0.109 0.000 0.707 193 V HN 0.130 nan 8.190 nan 0.000 0.469 194 I N -0.115 120.321 120.570 -0.223 0.000 2.499 194 I HA 0.377 4.546 4.170 -0.000 0.000 0.288 194 I C -0.739 175.280 176.117 -0.163 0.000 1.048 194 I CA -0.037 61.151 61.300 -0.186 0.000 1.062 194 I CB 2.095 39.915 38.000 -0.300 0.000 1.238 194 I HN 0.050 nan 8.210 nan 0.000 0.426 195 S N 6.670 122.350 115.700 -0.033 0.000 2.498 195 S HA 0.273 4.743 4.470 -0.000 0.000 0.317 195 S C -0.637 174.087 174.600 0.206 0.000 1.090 195 S CA -0.557 57.649 58.200 0.009 0.000 1.089 195 S CB 0.902 64.088 63.200 -0.022 0.000 0.997 195 S HN 0.618 nan 8.310 nan 0.000 0.470 196 W N 7.464 128.788 121.300 0.040 0.000 2.476 196 W HA -0.046 4.614 4.660 -0.000 0.000 0.338 196 W C 0.148 176.763 176.519 0.159 0.000 1.328 196 W CA 0.226 57.653 57.345 0.138 0.000 1.300 196 W CB 0.091 29.606 29.460 0.092 0.000 1.252 196 W HN 0.809 nan 8.180 nan 0.000 0.568 197 M N 2.825 122.230 119.600 -0.325 0.000 2.907 197 M HA -0.298 4.181 4.480 -0.000 0.000 0.186 197 M C 0.402 176.630 176.300 -0.120 0.000 0.631 197 M CA 1.668 56.764 55.300 -0.340 0.000 0.700 197 M CB -2.203 30.144 32.600 -0.423 0.000 2.523 197 M HN 0.612 nan 8.290 nan 0.000 0.323 198 E N -0.694 119.506 120.200 0.001 0.000 2.539 198 E HA 0.152 4.502 4.350 -0.000 0.000 0.215 198 E C -0.107 176.521 176.600 0.047 0.000 0.965 198 E CA -0.107 56.297 56.400 0.007 0.000 1.019 198 E CB 0.876 30.587 29.700 0.018 0.000 1.059 198 E HN 0.439 nan 8.360 nan 0.000 0.496 199 D N 1.824 122.309 120.400 0.141 0.000 2.481 199 D HA 0.091 4.731 4.640 -0.000 0.000 0.246 199 D C -0.341 176.116 176.300 0.261 0.000 1.109 199 D CA -0.103 54.034 54.000 0.229 0.000 0.845 199 D CB 1.875 42.868 40.800 0.322 0.000 1.160 199 D HN -0.016 nan 8.370 nan 0.000 0.534 200 S N 1.693 117.438 115.700 0.075 0.000 2.563 200 S HA 0.411 4.881 4.470 -0.000 0.000 0.284 200 S C -0.145 174.407 174.600 -0.080 0.000 1.331 200 S CA -0.240 57.886 58.200 -0.123 0.000 1.047 200 S CB 0.070 63.193 63.200 -0.129 0.000 0.859 200 S HN 0.391 nan 8.310 nan 0.000 0.514 201 F N -0.968 118.808 119.950 -0.289 0.000 2.631 201 F HA 0.710 5.237 4.527 -0.000 0.000 0.308 201 F C -1.192 174.449 175.800 -0.266 0.000 1.097 201 F CA -1.695 56.047 58.000 -0.429 0.000 0.952 201 F CB 0.637 39.040 39.000 -0.996 0.000 1.307 201 F HN 0.402 nan 8.300 nan 0.000 0.450 202 V N 2.299 122.234 119.914 0.035 0.000 2.546 202 V HA 0.701 4.821 4.120 -0.000 0.000 0.284 202 V C 0.330 176.457 176.094 0.055 0.000 1.050 202 V CA -0.241 62.059 62.300 0.001 0.000 0.981 202 V CB 0.868 32.703 31.823 0.021 0.000 0.990 202 V HN 1.115 nan 8.190 nan 0.000 0.474 203 A N 3.545 126.366 122.820 0.002 0.000 2.318 203 A HA 0.761 5.081 4.320 -0.000 0.000 0.324 203 A C -0.688 176.840 177.584 -0.093 0.000 1.170 203 A CA -0.345 51.685 52.037 -0.012 0.000 0.810 203 A CB 1.116 20.133 19.000 0.029 0.000 1.198 203 A HN 0.811 nan 8.150 nan 0.000 0.484 204 D N 0.644 120.935 120.400 -0.183 0.000 2.583 204 D HA 0.440 5.080 4.640 -0.000 0.000 0.248 204 D C -1.037 175.258 176.300 -0.009 0.000 1.209 204 D CA 0.159 54.097 54.000 -0.104 0.000 0.848 204 D CB 1.347 42.084 40.800 -0.105 0.000 1.431 204 D HN 0.487 nan 8.370 nan 0.000 0.436 205 D N 1.089 121.538 120.400 0.081 0.000 2.699 205 D HA -0.082 4.558 4.640 -0.000 0.000 0.239 205 D C 0.704 177.051 176.300 0.078 0.000 1.136 205 D CA 1.690 55.764 54.000 0.124 0.000 0.668 205 D CB -1.271 39.675 40.800 0.243 0.000 1.060 205 D HN 0.883 nan 8.370 nan 0.000 0.429 206 G N -1.463 107.359 108.800 0.037 0.000 2.176 206 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.252 206 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.252 206 G C 0.558 175.452 174.900 -0.009 0.000 1.024 206 G CA 0.559 45.670 45.100 0.019 0.000 0.755 206 G HN 1.225 nan 8.290 nan 0.000 0.507 207 V N -1.692 118.190 119.914 -0.054 0.000 2.924 207 V HA 0.692 4.812 4.120 -0.000 0.000 0.305 207 V C 0.973 177.012 176.094 -0.092 0.000 1.073 207 V CA -0.806 61.402 62.300 -0.153 0.000 1.098 207 V CB 1.310 32.950 31.823 -0.304 0.000 1.000 207 V HN 0.355 nan 8.190 nan 0.000 0.484 208 I N 3.050 123.566 120.570 -0.091 0.000 2.378 208 I HA 0.409 4.579 4.170 -0.000 0.000 0.291 208 I C -0.404 175.718 176.117 0.008 0.000 0.992 208 I CA -0.781 60.509 61.300 -0.017 0.000 1.154 208 I CB 1.807 39.821 38.000 0.023 0.000 1.315 208 I HN 0.429 nan 8.210 nan 0.000 0.448 209 V N 5.855 125.788 119.914 0.031 0.000 2.406 209 V HA 0.743 4.863 4.120 -0.000 0.000 0.272 209 V C 0.640 176.785 176.094 0.086 0.000 1.043 209 V CA 0.007 62.347 62.300 0.067 0.000 0.915 209 V CB 0.727 32.577 31.823 0.044 0.000 0.988 209 V HN 1.021 nan 8.190 nan 0.000 0.466 210 G N 4.716 113.593 108.800 0.128 0.000 2.846 210 G HA2 0.662 4.622 3.960 -0.000 0.000 0.299 210 G HA3 0.662 4.622 3.960 -0.000 0.000 0.299 210 G C -1.543 173.446 174.900 0.149 0.000 1.242 210 G CA -0.594 44.588 45.100 0.137 0.000 0.800 210 G HN 0.352 nan 8.290 nan 0.000 0.538 211 I N 1.127 121.786 120.570 0.149 0.000 2.509 211 I HA 0.453 4.623 4.170 -0.000 0.000 0.293 211 I C 0.182 176.311 176.117 0.019 0.000 1.020 211 I CA -0.701 60.627 61.300 0.046 0.000 1.088 211 I CB 1.481 39.449 38.000 -0.054 0.000 1.267 211 I HN 0.444 nan 8.210 nan 0.000 0.430 212 S N 4.982 120.646 115.700 -0.061 0.000 2.513 212 S HA 0.328 4.798 4.470 -0.000 0.000 0.276 212 S C 0.021 174.401 174.600 -0.367 0.000 1.254 212 S CA -0.102 58.050 58.200 -0.080 0.000 1.053 212 S CB 0.157 63.141 63.200 -0.361 0.000 0.958 212 S HN 0.574 nan 8.310 nan 0.000 0.491 213 H N 4.073 123.139 119.070 -0.007 0.000 2.469 213 H HA 0.306 4.862 4.556 -0.000 0.000 0.286 213 H C 1.092 176.325 175.328 -0.159 0.000 1.106 213 H CA -0.113 55.915 56.048 -0.033 0.000 1.055 213 H CB 0.139 29.952 29.762 0.085 0.000 1.618 213 H HN 0.691 nan 8.280 nan 0.000 0.559 214 M N -0.764 118.527 119.600 -0.516 0.000 2.132 214 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 214 M C 0.901 177.052 176.300 -0.249 0.000 1.065 214 M CA 1.819 56.767 55.300 -0.586 0.000 1.122 214 M CB 0.090 32.006 32.600 -1.142 0.000 1.365 214 M HN 0.457 nan 8.290 nan 0.000 0.411 215 c N -0.581 117.874 118.600 -0.241 0.000 2.480 215 c HA 0.251 4.821 4.570 -0.000 0.000 0.304 215 c C 1.101 175.149 174.090 -0.070 0.000 1.399 215 c CA -0.260 55.990 56.329 -0.132 0.000 1.900 215 c CB 0.143 42.571 42.510 -0.137 0.000 2.194 215 c HN 0.419 nan 8.230 nan 0.000 0.550 216 S N 0.884 116.541 115.700 -0.072 0.000 2.449 216 S HA 0.626 5.096 4.470 -0.000 0.000 0.310 216 S C -0.418 174.217 174.600 0.059 0.000 1.096 216 S CA -0.334 57.856 58.200 -0.017 0.000 1.095 216 S CB 0.971 64.152 63.200 -0.032 0.000 1.007 216 S HN 0.261 nan 8.310 nan 0.000 0.474 217 L N 0.000 121.286 121.223 0.105 0.000 2.949 217 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 217 L CA 0.000 54.954 54.840 0.190 0.000 0.813 217 L CB 0.000 42.115 42.059 0.094 0.000 0.961 217 L HN 0.000 nan 8.230 nan 0.000 0.502