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 2fak_1_K DATA FIRST_RESID 1 DATA SEQUENCE TTTLAFRFQK GIIVAVDSRA TAGNWVASQT VKKVIEINPF LLGTMAGGAA DATA SEQUENCE DCQFWETWLG SQCRLHELRE KERISVAAAS KILSNLVYQY KGAGLSMGTM DATA SEQUENCE ICGYTEGPTI YYVDSDGTRL KGDIFCVGSG QTFAYGVLDS NYKWDLSVED DATA SEQUENCE ALYLGKRSIL AAAHRDAYSG GSVNLYHVTE DXGWIYHGNH DVGELFWKVK DATA SEQUENCE EEEGSFNNVI G 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.755 174.700 0.092 0.000 1.109 1 T CA 0.000 62.155 62.100 0.091 0.000 1.349 1 T CB 0.000 68.908 68.868 0.067 0.000 0.612 2 T N 2.410 117.009 114.554 0.075 0.000 2.937 2 T HA 0.771 5.121 4.350 0.000 0.000 0.297 2 T C -0.570 174.162 174.700 0.052 0.000 0.991 2 T CA -0.900 61.241 62.100 0.068 0.000 0.990 2 T CB 1.630 70.546 68.868 0.080 0.000 0.991 2 T HN 0.894 nan 8.240 nan 0.000 0.440 3 T N 1.841 116.420 114.554 0.041 0.000 2.912 3 T HA 0.827 5.177 4.350 0.000 0.000 0.299 3 T C -0.932 173.786 174.700 0.030 0.000 1.052 3 T CA -1.007 61.119 62.100 0.044 0.000 0.996 3 T CB 1.678 70.576 68.868 0.051 0.000 1.070 3 T HN 0.628 nan 8.240 nan 0.000 0.465 4 L N -0.744 120.506 121.223 0.046 0.000 2.479 4 L HA 1.053 5.393 4.340 0.000 0.000 0.255 4 L C -1.612 175.313 176.870 0.091 0.000 1.026 4 L CA -1.378 53.497 54.840 0.058 0.000 0.842 4 L CB 1.107 43.188 42.059 0.036 0.000 1.444 4 L HN 1.313 nan 8.230 nan 0.000 0.409 5 A N 1.905 124.808 122.820 0.139 0.000 2.532 5 A HA 0.785 5.105 4.320 0.000 0.000 0.296 5 A C -1.495 176.196 177.584 0.178 0.000 1.058 5 A CA -0.355 51.740 52.037 0.096 0.000 0.729 5 A CB 1.166 20.246 19.000 0.133 0.000 1.285 5 A HN 1.145 nan 8.150 nan 0.000 0.396 6 F N -0.195 119.807 119.950 0.086 0.000 2.599 6 F HA 0.866 5.393 4.527 0.000 0.000 0.311 6 F C -0.457 175.454 175.800 0.186 0.000 1.076 6 F CA -1.072 56.956 58.000 0.047 0.000 0.937 6 F CB 1.453 40.411 39.000 -0.069 0.000 1.282 6 F HN 0.580 nan 8.300 nan 0.000 0.460 7 R N 2.331 123.121 120.500 0.484 0.000 2.428 7 R HA 0.748 5.088 4.340 0.000 0.000 0.294 7 R C -1.345 175.410 176.300 0.760 0.000 1.000 7 R CA -0.605 55.809 56.100 0.522 0.000 0.960 7 R CB 1.363 31.926 30.300 0.439 0.000 1.076 7 R HN 0.858 nan 8.270 nan 0.000 0.475 8 F N -0.815 119.109 119.950 -0.044 0.000 2.779 8 F HA 0.217 4.744 4.527 0.000 0.000 0.316 8 F C -0.830 174.132 175.800 -1.397 0.000 1.164 8 F CA -1.511 56.031 58.000 -0.763 0.000 0.924 8 F CB 1.033 39.926 39.000 -0.179 0.000 1.348 8 F HN 0.240 nan 8.300 nan 0.000 0.467 9 Q N 2.764 121.371 119.800 -1.988 0.000 2.604 9 Q HA -0.061 4.279 4.340 0.000 0.000 0.307 9 Q C 0.321 175.805 176.000 -0.860 0.000 1.208 9 Q CA 0.327 55.419 55.803 -1.186 0.000 1.059 9 Q CB 0.558 28.890 28.738 -0.676 0.000 1.127 9 Q HN 0.776 nan 8.270 nan 0.000 0.425 10 K N 2.561 123.008 120.400 0.079 0.000 2.683 10 K HA -0.195 4.125 4.320 0.000 0.000 0.195 10 K C 0.858 177.508 176.600 0.084 0.000 1.044 10 K CA 1.350 57.679 56.287 0.070 0.000 0.911 10 K CB -0.744 31.788 32.500 0.054 0.000 0.769 10 K HN 0.704 nan 8.250 nan 0.000 0.518 11 G N -0.703 107.632 108.800 -0.775 0.000 3.392 11 G HA2 0.688 4.648 3.960 0.000 0.000 0.185 11 G HA3 0.688 4.648 3.960 0.000 0.000 0.185 11 G C -0.837 174.132 174.900 0.114 0.000 1.206 11 G CA -0.789 44.233 45.100 -0.129 0.000 0.776 11 G HN 0.108 nan 8.290 nan 0.000 0.697 12 I N 0.885 121.683 120.570 0.380 0.000 2.608 12 I HA 0.424 4.594 4.170 0.000 0.000 0.295 12 I C -1.121 175.169 176.117 0.290 0.000 1.049 12 I CA -0.733 60.760 61.300 0.322 0.000 1.063 12 I CB 2.445 40.565 38.000 0.201 0.000 1.248 12 I HN 0.073 nan 8.210 nan 0.000 0.424 13 I N 5.733 126.200 120.570 -0.172 0.000 2.404 13 I HA 0.457 4.627 4.170 0.000 0.000 0.293 13 I C -0.341 175.626 176.117 -0.250 0.000 0.992 13 I CA -0.718 60.374 61.300 -0.347 0.000 1.149 13 I CB 1.886 39.270 38.000 -1.027 0.000 1.315 13 I HN 0.164 nan 8.210 nan 0.000 0.446 14 V N 5.251 125.166 119.914 0.001 0.000 2.487 14 V HA 0.818 4.938 4.120 0.000 0.000 0.298 14 V C -0.057 176.112 176.094 0.124 0.000 1.028 14 V CA -0.571 61.762 62.300 0.055 0.000 0.860 14 V CB 1.809 33.675 31.823 0.071 0.000 0.991 14 V HN 0.883 nan 8.190 nan 0.000 0.427 15 A N 4.609 127.483 122.820 0.089 0.000 2.398 15 A HA 0.954 5.274 4.320 0.000 0.000 0.301 15 A C -0.881 176.759 177.584 0.094 0.000 1.041 15 A CA -0.514 51.589 52.037 0.111 0.000 0.711 15 A CB 2.012 21.057 19.000 0.075 0.000 1.240 15 A HN 1.561 nan 8.150 nan 0.000 0.420 16 V N 0.093 120.073 119.914 0.110 0.000 3.130 16 V HA 0.827 4.947 4.120 0.000 0.000 0.310 16 V C -0.546 175.596 176.094 0.081 0.000 1.158 16 V CA -0.643 61.707 62.300 0.083 0.000 1.029 16 V CB 1.945 33.812 31.823 0.073 0.000 1.057 16 V HN 1.006 nan 8.190 nan 0.000 0.436 17 D N 1.421 121.857 120.400 0.061 0.000 2.511 17 D HA 0.439 5.079 4.640 0.000 0.000 0.276 17 D C 0.361 176.687 176.300 0.043 0.000 1.220 17 D CA 0.162 54.191 54.000 0.049 0.000 1.077 17 D CB 1.863 42.685 40.800 0.036 0.000 1.126 17 D HN 1.202 nan 8.370 nan 0.000 0.583 18 S N -1.726 113.989 115.700 0.026 0.000 2.977 18 S HA 0.174 4.644 4.470 0.000 0.000 0.250 18 S C 0.155 174.753 174.600 -0.003 0.000 1.005 18 S CA -0.852 57.359 58.200 0.017 0.000 1.081 18 S CB 0.015 63.227 63.200 0.021 0.000 1.018 18 S HN 0.564 nan 8.310 nan 0.000 0.539 19 R N 1.257 121.754 120.500 -0.004 0.000 2.368 19 R HA 0.773 5.113 4.340 0.000 0.000 0.302 19 R C -0.815 175.479 176.300 -0.010 0.000 1.002 19 R CA -0.199 55.887 56.100 -0.023 0.000 0.929 19 R CB 1.156 31.439 30.300 -0.029 0.000 1.073 19 R HN 0.362 nan 8.270 nan 0.000 0.464 20 A N 2.815 125.613 122.820 -0.037 0.000 2.330 20 A HA 0.513 4.833 4.320 0.000 0.000 0.313 20 A C -0.740 176.819 177.584 -0.042 0.000 1.124 20 A CA -0.608 51.416 52.037 -0.021 0.000 0.774 20 A CB 1.441 20.428 19.000 -0.022 0.000 1.198 20 A HN 0.838 nan 8.150 nan 0.000 0.465 21 T N -1.147 113.420 114.554 0.020 0.000 2.906 21 T HA 0.806 5.156 4.350 0.000 0.000 0.295 21 T C -0.529 174.228 174.700 0.095 0.000 1.061 21 T CA -0.187 61.945 62.100 0.054 0.000 1.000 21 T CB 1.941 70.920 68.868 0.185 0.000 1.103 21 T HN 1.803 nan 8.240 nan 0.000 0.486 22 A N 1.336 124.263 122.820 0.178 0.000 2.545 22 A HA 0.844 5.164 4.320 0.000 0.000 0.300 22 A C 0.945 178.650 177.584 0.202 0.000 1.252 22 A CA 0.115 52.260 52.037 0.181 0.000 0.753 22 A CB -0.088 19.065 19.000 0.255 0.000 1.144 22 A HN 2.306 nan 8.150 nan 0.000 0.457 23 G N 2.367 111.239 108.800 0.120 0.000 2.523 23 G HA2 -0.299 3.661 3.960 0.000 0.000 0.271 23 G HA3 -0.299 3.661 3.960 0.000 0.000 0.271 23 G C 0.529 175.582 174.900 0.255 0.000 1.146 23 G CA 0.399 45.582 45.100 0.138 0.000 0.961 23 G HN 0.757 nan 8.290 nan 0.000 0.549 24 N N 0.453 119.308 118.700 0.259 0.000 2.280 24 N HA 0.076 4.816 4.740 0.000 0.000 0.192 24 N C 0.552 176.214 175.510 0.254 0.000 1.109 24 N CA 0.357 53.561 53.050 0.256 0.000 0.855 24 N CB 0.212 38.803 38.487 0.174 0.000 0.974 24 N HN 0.594 nan 8.380 nan 0.000 0.482 25 W N 2.344 123.689 121.300 0.073 0.000 2.304 25 W HA 0.214 4.874 4.660 0.000 0.000 0.313 25 W C -0.977 175.573 176.519 0.052 0.000 1.323 25 W CA -0.291 57.081 57.345 0.046 0.000 1.223 25 W CB 0.727 30.207 29.460 0.032 0.000 1.237 25 W HN -0.367 nan 8.180 nan 0.000 0.535 26 V N 8.824 128.291 119.914 -0.745 0.000 2.304 26 V HA 0.092 4.212 4.120 0.000 0.000 0.262 26 V C 1.190 176.551 176.094 -1.222 0.000 1.061 26 V CA 0.300 62.170 62.300 -0.716 0.000 0.872 26 V CB 0.045 31.590 31.823 -0.465 0.000 1.077 26 V HN 0.800 nan 8.190 nan 0.000 0.480 27 A N 3.634 125.945 122.820 -0.849 0.000 1.969 27 A HA 0.145 4.465 4.320 0.000 0.000 0.218 27 A C 1.161 178.589 177.584 -0.261 0.000 1.169 27 A CA 1.338 53.094 52.037 -0.468 0.000 0.635 27 A CB 0.104 19.083 19.000 -0.034 0.000 0.810 27 A HN 0.778 nan 8.150 nan 0.000 0.445 28 S N -2.421 113.138 115.700 -0.234 0.000 2.558 28 S HA 0.391 4.861 4.470 0.000 0.000 0.277 28 S C -0.746 173.781 174.600 -0.120 0.000 1.143 28 S CA -0.579 57.537 58.200 -0.139 0.000 0.865 28 S CB 1.066 64.227 63.200 -0.065 0.000 1.102 28 S HN 0.234 nan 8.310 nan 0.000 0.454 29 Q N 1.640 121.382 119.800 -0.096 0.000 2.217 29 Q HA 0.165 4.505 4.340 0.000 0.000 0.217 29 Q C 0.300 176.276 176.000 -0.040 0.000 0.844 29 Q CA 0.393 56.152 55.803 -0.073 0.000 0.957 29 Q CB 1.108 29.800 28.738 -0.077 0.000 1.127 29 Q HN 0.817 nan 8.270 nan 0.000 0.503 30 T N -2.608 111.926 114.554 -0.033 0.000 3.624 30 T HA 0.431 4.781 4.350 0.000 0.000 0.244 30 T C -0.113 174.581 174.700 -0.009 0.000 1.063 30 T CA -0.313 61.778 62.100 -0.014 0.000 1.252 30 T CB -0.021 68.841 68.868 -0.012 0.000 1.021 30 T HN -0.230 nan 8.240 nan 0.000 0.590 31 V N 1.498 121.407 119.914 -0.007 0.000 2.617 31 V HA 0.546 4.667 4.120 0.000 0.000 0.298 31 V C 0.077 176.172 176.094 0.003 0.000 1.048 31 V CA -0.976 61.322 62.300 -0.004 0.000 0.964 31 V CB 1.617 33.438 31.823 -0.004 0.000 1.004 31 V HN 0.372 nan 8.190 nan 0.000 0.466 32 K N 2.819 123.216 120.400 -0.005 0.000 2.276 32 K HA 0.363 4.683 4.320 0.000 0.000 0.283 32 K C 0.342 176.936 176.600 -0.009 0.000 1.044 32 K CA 0.201 56.483 56.287 -0.009 0.000 0.944 32 K CB 0.543 33.023 32.500 -0.034 0.000 1.012 32 K HN 0.491 nan 8.250 nan 0.000 0.472 33 K N 1.016 121.414 120.400 -0.003 0.000 2.506 33 K HA 0.216 4.536 4.320 0.000 0.000 0.204 33 K C -0.793 175.784 176.600 -0.038 0.000 1.045 33 K CA -0.086 56.198 56.287 -0.006 0.000 1.074 33 K CB 0.970 33.480 32.500 0.017 0.000 0.842 33 K HN 0.176 nan 8.250 nan 0.000 0.514 34 V N 2.288 122.152 119.914 -0.084 0.000 2.588 34 V HA 0.377 4.497 4.120 0.000 0.000 0.304 34 V C -0.644 175.315 176.094 -0.226 0.000 1.042 34 V CA -0.907 61.273 62.300 -0.200 0.000 0.877 34 V CB 2.169 33.776 31.823 -0.361 0.000 0.996 34 V HN 0.085 nan 8.190 nan 0.000 0.425 35 I N 3.355 123.794 120.570 -0.218 0.000 2.377 35 I HA 0.399 4.569 4.170 0.000 0.000 0.293 35 I C 0.443 176.405 176.117 -0.258 0.000 0.987 35 I CA -0.433 60.758 61.300 -0.181 0.000 1.185 35 I CB 1.872 39.819 38.000 -0.089 0.000 1.341 35 I HN 0.719 nan 8.210 nan 0.000 0.455 36 E N 6.335 126.380 120.200 -0.258 0.000 1.856 36 E HA 0.163 4.513 4.350 0.000 0.000 0.263 36 E C 1.220 177.797 176.600 -0.038 0.000 1.137 36 E CA -0.295 55.952 56.400 -0.255 0.000 1.007 36 E CB 0.588 30.145 29.700 -0.239 0.000 1.117 36 E HN 0.391 nan 8.360 nan 0.000 0.438 37 I N 1.748 122.306 120.570 -0.020 0.000 2.091 37 I HA -0.332 3.838 4.170 0.000 0.000 0.240 37 I C 0.948 177.117 176.117 0.086 0.000 1.046 37 I CA 1.773 63.092 61.300 0.032 0.000 1.306 37 I CB -1.333 36.697 38.000 0.050 0.000 1.018 37 I HN 0.530 nan 8.210 nan 0.000 0.404 38 N N -2.241 116.568 118.700 0.182 0.000 3.179 38 N HA 0.229 4.969 4.740 0.000 0.000 0.250 38 N C -2.647 173.078 175.510 0.358 0.000 1.507 38 N CA -1.374 51.810 53.050 0.223 0.000 0.883 38 N CB 0.530 39.134 38.487 0.194 0.000 1.435 38 N HN -0.344 nan 8.380 nan 0.000 0.532 39 P HA -0.003 nan 4.420 nan 0.000 0.222 39 P C -0.010 176.918 177.300 -0.619 0.000 1.142 39 P CA 1.430 64.312 63.100 -0.363 0.000 0.788 39 P CB -0.092 31.221 31.700 -0.645 0.000 0.767 40 F N -2.886 117.133 119.950 0.116 0.000 2.727 40 F HA 0.248 4.775 4.527 0.000 0.000 0.302 40 F C 0.990 176.954 175.800 0.273 0.000 1.107 40 F CA -0.109 57.976 58.000 0.142 0.000 1.277 40 F CB 0.218 39.259 39.000 0.069 0.000 1.079 40 F HN -0.284 nan 8.300 nan 0.000 0.594 41 L N 1.626 123.114 121.223 0.441 0.000 2.346 41 L HA 0.562 4.903 4.340 0.000 0.000 0.276 41 L C -0.788 176.182 176.870 0.167 0.000 1.006 41 L CA -0.588 54.423 54.840 0.285 0.000 0.817 41 L CB 2.351 44.525 42.059 0.191 0.000 1.272 41 L HN -0.105 nan 8.230 nan 0.000 0.421 42 L N 1.745 123.003 121.223 0.058 0.000 2.354 42 L HA 0.819 5.160 4.340 0.000 0.000 0.269 42 L C 0.040 176.856 176.870 -0.090 0.000 1.005 42 L CA -0.613 54.138 54.840 -0.149 0.000 0.819 42 L CB 2.237 44.128 42.059 -0.280 0.000 1.311 42 L HN 0.675 nan 8.230 nan 0.000 0.423 43 G N -0.025 108.690 108.800 -0.141 0.000 2.643 43 G HA2 0.578 4.538 3.960 0.000 0.000 0.305 43 G HA3 0.578 4.538 3.960 0.000 0.000 0.305 43 G C -0.605 174.239 174.900 -0.094 0.000 1.387 43 G CA -0.344 44.713 45.100 -0.071 0.000 0.982 43 G HN 0.503 nan 8.290 nan 0.000 0.501 44 T N -0.374 114.153 114.554 -0.046 0.000 2.922 44 T HA 0.708 5.058 4.350 0.000 0.000 0.285 44 T C 0.233 174.928 174.700 -0.008 0.000 1.005 44 T CA -0.696 61.385 62.100 -0.032 0.000 1.061 44 T CB 1.527 70.399 68.868 0.007 0.000 1.007 44 T HN 0.338 nan 8.240 nan 0.000 0.502 45 M N 2.129 121.728 119.600 -0.001 0.000 2.134 45 M HA 0.629 5.109 4.480 0.000 0.000 0.310 45 M C -0.553 175.763 176.300 0.028 0.000 0.966 45 M CA -0.795 54.513 55.300 0.014 0.000 0.922 45 M CB 1.920 34.526 32.600 0.009 0.000 1.537 45 M HN 0.939 nan 8.290 nan 0.000 0.424 46 A N 2.392 125.233 122.820 0.036 0.000 2.435 46 A HA 1.013 5.333 4.320 0.000 0.000 0.304 46 A C 0.259 177.866 177.584 0.038 0.000 1.064 46 A CA 0.149 52.213 52.037 0.045 0.000 0.727 46 A CB 1.448 20.487 19.000 0.065 0.000 1.284 46 A HN 1.102 nan 8.150 nan 0.000 0.415 47 G N 0.514 109.334 108.800 0.033 0.000 2.669 47 G HA2 0.294 4.254 3.960 0.000 0.000 0.250 47 G HA3 0.294 4.254 3.960 0.000 0.000 0.250 47 G C 0.686 175.596 174.900 0.017 0.000 1.247 47 G CA 0.143 45.256 45.100 0.023 0.000 0.958 47 G HN 2.176 nan 8.290 nan 0.000 0.559 48 G N 0.357 109.167 108.800 0.018 0.000 2.349 48 G HA2 0.659 4.619 3.960 0.000 0.000 0.281 48 G HA3 0.659 4.619 3.960 0.000 0.000 0.281 48 G C 1.090 176.005 174.900 0.024 0.000 1.182 48 G CA 1.299 46.408 45.100 0.015 0.000 0.899 48 G HN 1.820 nan 8.290 nan 0.000 0.455 49 A N 3.438 126.269 122.820 0.019 0.000 1.865 49 A HA 0.094 4.414 4.320 0.000 0.000 0.217 49 A C 2.807 180.407 177.584 0.026 0.000 1.191 49 A CA 2.468 54.518 52.037 0.022 0.000 0.623 49 A CB -0.848 18.163 19.000 0.017 0.000 0.826 49 A HN 1.254 nan 8.150 nan 0.000 0.444 50 A N 0.218 123.045 122.820 0.012 0.000 1.859 50 A HA -0.281 4.039 4.320 0.000 0.000 0.217 50 A C 1.810 179.409 177.584 0.026 0.000 1.198 50 A CA 2.195 54.232 52.037 -0.000 0.000 0.629 50 A CB -0.950 18.023 19.000 -0.045 0.000 0.830 50 A HN 0.495 nan 8.150 nan 0.000 0.446 51 D N -0.407 120.016 120.400 0.037 0.000 2.106 51 D HA -0.162 4.479 4.640 0.000 0.000 0.191 51 D C 2.134 178.562 176.300 0.214 0.000 0.997 51 D CA 1.662 55.743 54.000 0.134 0.000 0.834 51 D CB -0.867 40.001 40.800 0.114 0.000 0.956 51 D HN 0.474 nan 8.370 nan 0.000 0.448 52 C N 0.466 119.846 119.300 0.132 0.000 2.442 52 C HA -0.125 4.335 4.460 0.000 0.000 0.279 52 C C 2.748 177.808 174.990 0.118 0.000 1.237 52 C CA 0.513 59.605 59.018 0.124 0.000 1.722 52 C CB -1.021 26.758 27.740 0.065 0.000 2.056 52 C HN 0.420 nan 8.230 nan 0.000 0.469 53 Q N -0.580 119.265 119.800 0.074 0.000 2.029 53 Q HA -0.280 4.060 4.340 0.000 0.000 0.209 53 Q C 2.035 178.054 176.000 0.033 0.000 0.999 53 Q CA 2.309 58.138 55.803 0.043 0.000 0.857 53 Q CB -0.384 28.374 28.738 0.033 0.000 0.926 53 Q HN 0.722 nan 8.270 nan 0.000 0.415 54 F N -0.757 119.113 119.950 -0.133 0.000 2.046 54 F HA -0.247 4.280 4.527 0.000 0.000 0.297 54 F C 1.580 177.219 175.800 -0.268 0.000 1.123 54 F CA 1.933 59.758 58.000 -0.292 0.000 1.199 54 F CB -0.496 38.179 39.000 -0.541 0.000 0.972 54 F HN 0.188 nan 8.300 nan 0.000 0.474 55 W N 0.573 121.980 121.300 0.179 0.000 2.425 55 W HA -0.055 4.605 4.660 -0.000 0.000 0.277 55 W C 2.344 178.979 176.519 0.193 0.000 1.231 55 W CA 0.922 58.352 57.345 0.142 0.000 1.248 55 W CB -0.315 29.193 29.460 0.080 0.000 1.117 55 W HN 0.082 nan 8.180 nan 0.000 0.568 56 E N -0.646 119.716 120.200 0.269 0.000 2.158 56 E HA -0.110 4.240 4.350 0.000 0.000 0.191 56 E C 1.999 178.653 176.600 0.090 0.000 0.982 56 E CA 1.363 57.867 56.400 0.173 0.000 0.823 56 E CB -0.169 29.585 29.700 0.090 0.000 0.766 56 E HN 0.096 nan 8.360 nan 0.000 0.468 57 T N 0.371 114.933 114.554 0.014 0.000 2.821 57 T HA -0.175 4.175 4.350 0.000 0.000 0.267 57 T C 1.180 175.858 174.700 -0.036 0.000 1.046 57 T CA 1.098 63.166 62.100 -0.052 0.000 1.139 57 T CB -0.297 68.492 68.868 -0.131 0.000 0.871 57 T HN 0.395 nan 8.240 nan 0.000 0.454 58 W N 1.831 122.987 121.300 -0.239 0.000 2.355 58 W HA -0.089 4.571 4.660 0.000 0.000 0.309 58 W C 1.852 178.363 176.519 -0.013 0.000 1.206 58 W CA 0.525 57.766 57.345 -0.174 0.000 1.284 58 W CB -0.758 28.612 29.460 -0.149 0.000 1.145 58 W HN 0.150 nan 8.180 nan 0.000 0.502 59 L N 1.770 123.050 121.223 0.095 0.000 2.013 59 L HA -0.075 4.265 4.340 0.000 0.000 0.212 59 L C 2.456 179.195 176.870 -0.218 0.000 1.073 59 L CA 2.807 57.564 54.840 -0.139 0.000 0.753 59 L CB -1.547 40.558 42.059 0.077 0.000 0.890 59 L HN 0.157 nan 8.230 nan 0.000 0.432 60 G N -1.714 107.021 108.800 -0.108 0.000 2.469 60 G HA2 -0.299 3.661 3.960 0.000 0.000 0.219 60 G HA3 -0.299 3.661 3.960 0.000 0.000 0.219 60 G C 1.579 176.402 174.900 -0.128 0.000 1.150 60 G CA 1.025 46.077 45.100 -0.081 0.000 0.763 60 G HN 0.513 nan 8.290 nan 0.000 0.561 61 S N 0.246 115.828 115.700 -0.197 0.000 2.402 61 S HA -0.088 4.382 4.470 0.000 0.000 0.229 61 S C 2.425 176.869 174.600 -0.259 0.000 1.021 61 S CA 1.104 59.183 58.200 -0.202 0.000 0.974 61 S CB -0.144 62.930 63.200 -0.210 0.000 0.800 61 S HN 0.327 nan 8.310 nan 0.000 0.484 62 Q N 0.428 119.966 119.800 -0.438 0.000 2.123 62 Q HA 0.010 4.350 4.340 0.000 0.000 0.199 62 Q C 2.488 178.373 176.000 -0.191 0.000 0.966 62 Q CA 0.865 56.425 55.803 -0.404 0.000 0.845 62 Q CB -0.899 27.434 28.738 -0.675 0.000 0.907 62 Q HN 0.562 nan 8.270 nan 0.000 0.439 63 C N 0.424 119.629 119.300 -0.158 0.000 2.453 63 C HA -0.068 4.392 4.460 0.000 0.000 0.277 63 C C 2.779 177.773 174.990 0.006 0.000 1.262 63 C CA 0.700 59.680 59.018 -0.065 0.000 1.718 63 C CB -0.753 26.957 27.740 -0.049 0.000 2.031 63 C HN 0.451 nan 8.230 nan 0.000 0.480 64 R N 0.980 121.470 120.500 -0.017 0.000 2.105 64 R HA -0.090 4.250 4.340 0.000 0.000 0.239 64 R C 1.798 178.101 176.300 0.005 0.000 1.135 64 R CA 1.577 57.679 56.100 0.004 0.000 0.967 64 R CB -1.022 29.272 30.300 -0.011 0.000 0.861 64 R HN 0.353 nan 8.270 nan 0.000 0.442 65 L N -0.129 121.084 121.223 -0.015 0.000 2.093 65 L HA -0.072 4.268 4.340 0.000 0.000 0.208 65 L C 2.131 179.007 176.870 0.010 0.000 1.085 65 L CA 2.198 57.029 54.840 -0.014 0.000 0.755 65 L CB -0.929 41.108 42.059 -0.037 0.000 0.904 65 L HN 0.432 nan 8.230 nan 0.000 0.435 66 H N -0.517 118.516 119.070 -0.062 0.000 2.357 66 H HA -0.110 4.446 4.556 0.000 0.000 0.301 66 H C 2.015 177.320 175.328 -0.040 0.000 1.082 66 H CA 1.973 57.991 56.048 -0.050 0.000 1.342 66 H CB 0.246 29.974 29.762 -0.057 0.000 1.389 66 H HN 0.436 nan 8.280 nan 0.000 0.511 67 E N 0.041 120.289 120.200 0.079 0.000 2.204 67 E HA -0.117 4.233 4.350 0.000 0.000 0.194 67 E C 2.180 178.754 176.600 -0.043 0.000 0.989 67 E CA 0.921 57.333 56.400 0.019 0.000 0.824 67 E CB 0.100 29.832 29.700 0.053 0.000 0.756 67 E HN 0.514 nan 8.360 nan 0.000 0.477 68 L N 0.122 121.322 121.223 -0.038 0.000 2.131 68 L HA -0.093 4.247 4.340 0.000 0.000 0.206 68 L C 2.597 179.427 176.870 -0.067 0.000 1.087 68 L CA 0.801 55.617 54.840 -0.041 0.000 0.767 68 L CB -0.094 41.950 42.059 -0.027 0.000 0.917 68 L HN -0.027 nan 8.230 nan 0.000 0.441 69 R N -0.156 120.284 120.500 -0.099 0.000 2.062 69 R HA -0.085 4.255 4.340 0.000 0.000 0.229 69 R C 1.681 177.888 176.300 -0.155 0.000 1.128 69 R CA 1.051 57.080 56.100 -0.118 0.000 0.960 69 R CB 0.154 30.376 30.300 -0.129 0.000 0.855 69 R HN 0.146 nan 8.270 nan 0.000 0.432 70 E N 0.306 120.355 120.200 -0.252 0.000 2.474 70 E HA 0.027 4.377 4.350 0.000 0.000 0.195 70 E C -0.311 176.206 176.600 -0.139 0.000 1.039 70 E CA 0.043 56.301 56.400 -0.236 0.000 0.881 70 E CB 0.511 29.958 29.700 -0.421 0.000 0.970 70 E HN 0.135 nan 8.360 nan 0.000 0.486 71 K N 1.264 121.602 120.400 -0.105 0.000 3.177 71 K HA -0.246 4.074 4.320 0.000 0.000 0.266 71 K C -0.096 176.472 176.600 -0.053 0.000 0.937 71 K CA 1.012 57.261 56.287 -0.063 0.000 0.702 71 K CB -0.995 31.475 32.500 -0.049 0.000 1.365 71 K HN 0.247 nan 8.250 nan 0.000 0.466 72 E N -0.194 119.976 120.200 -0.050 0.000 2.378 72 E HA 0.193 4.543 4.350 0.000 0.000 0.283 72 E C -1.134 175.476 176.600 0.017 0.000 0.979 72 E CA -0.974 55.412 56.400 -0.024 0.000 0.795 72 E CB 1.258 30.950 29.700 -0.014 0.000 1.221 72 E HN 0.241 nan 8.360 nan 0.000 0.428 73 R N 3.758 124.238 120.500 -0.032 0.000 2.502 73 R HA 0.117 4.457 4.340 0.000 0.000 0.292 73 R C 0.088 176.395 176.300 0.012 0.000 0.998 73 R CA 0.016 56.078 56.100 -0.064 0.000 1.056 73 R CB 0.238 30.412 30.300 -0.211 0.000 0.939 73 R HN 0.571 nan 8.270 nan 0.000 0.411 74 I N 3.640 124.221 120.570 0.018 0.000 2.692 74 I HA -0.028 4.142 4.170 0.000 0.000 0.284 74 I C 0.111 176.175 176.117 -0.088 0.000 1.159 74 I CA 0.438 61.671 61.300 -0.111 0.000 1.423 74 I CB 0.898 38.740 38.000 -0.263 0.000 1.380 74 I HN 0.802 nan 8.210 nan 0.000 0.580 75 S N 5.440 121.080 115.700 -0.100 0.000 2.601 75 S HA 0.208 4.678 4.470 0.000 0.000 0.271 75 S C 1.038 175.627 174.600 -0.019 0.000 1.305 75 S CA -0.799 57.387 58.200 -0.024 0.000 1.022 75 S CB 1.700 64.898 63.200 -0.003 0.000 0.940 75 S HN 0.536 nan 8.310 nan 0.000 0.525 76 V N 2.501 122.457 119.914 0.070 0.000 2.469 76 V HA -0.179 3.941 4.120 0.000 0.000 0.251 76 V C 2.906 179.010 176.094 0.016 0.000 1.064 76 V CA 2.253 64.623 62.300 0.117 0.000 1.066 76 V CB -1.863 30.113 31.823 0.256 0.000 0.667 76 V HN 1.021 nan 8.190 nan 0.000 0.461 77 A N 0.303 123.134 122.820 0.019 0.000 1.865 77 A HA -0.151 4.169 4.320 0.000 0.000 0.217 77 A C 2.461 179.859 177.584 -0.309 0.000 1.191 77 A CA 2.298 54.183 52.037 -0.253 0.000 0.623 77 A CB -0.925 18.065 19.000 -0.016 0.000 0.826 77 A HN 0.575 nan 8.150 nan 0.000 0.444 78 A N -0.357 122.355 122.820 -0.180 0.000 1.902 78 A HA 0.182 4.502 4.320 0.000 0.000 0.217 78 A C 2.510 179.976 177.584 -0.197 0.000 1.181 78 A CA 2.123 54.047 52.037 -0.188 0.000 0.623 78 A CB -1.028 17.846 19.000 -0.210 0.000 0.818 78 A HN 1.084 nan 8.150 nan 0.000 0.443 79 A N 0.427 123.138 122.820 -0.181 0.000 1.877 79 A HA -0.123 4.197 4.320 0.000 0.000 0.216 79 A C 2.548 180.060 177.584 -0.119 0.000 1.186 79 A CA 2.497 54.451 52.037 -0.139 0.000 0.620 79 A CB -1.063 17.888 19.000 -0.082 0.000 0.822 79 A HN 1.042 nan 8.150 nan 0.000 0.443 80 S N -0.433 115.162 115.700 -0.175 0.000 2.382 80 S HA -0.171 4.299 4.470 0.000 0.000 0.228 80 S C 1.902 176.386 174.600 -0.193 0.000 1.027 80 S CA 1.631 59.713 58.200 -0.197 0.000 0.991 80 S CB -0.313 62.653 63.200 -0.390 0.000 0.823 80 S HN 0.568 nan 8.310 nan 0.000 0.469 81 K N 0.415 120.679 120.400 -0.227 0.000 2.217 81 K HA 0.138 4.458 4.320 0.000 0.000 0.202 81 K C 1.949 178.511 176.600 -0.063 0.000 1.051 81 K CA 0.923 57.118 56.287 -0.155 0.000 0.952 81 K CB -0.163 32.241 32.500 -0.160 0.000 0.736 81 K HN 0.363 nan 8.250 nan 0.000 0.453 82 I N 1.043 121.587 120.570 -0.043 0.000 2.179 82 I HA -0.269 3.901 4.170 0.000 0.000 0.242 82 I C 2.282 178.492 176.117 0.155 0.000 1.088 82 I CA 0.948 62.274 61.300 0.042 0.000 1.357 82 I CB -0.727 37.260 38.000 -0.022 0.000 1.051 82 I HN 0.239 nan 8.210 nan 0.000 0.409 83 L N 0.648 121.946 121.223 0.126 0.000 2.017 83 L HA -0.183 4.157 4.340 0.000 0.000 0.208 83 L C 2.800 179.692 176.870 0.038 0.000 1.073 83 L CA 2.007 56.946 54.840 0.165 0.000 0.745 83 L CB -0.880 41.247 42.059 0.112 0.000 0.894 83 L HN 0.128 nan 8.230 nan 0.000 0.432 84 S N -0.332 115.359 115.700 -0.014 0.000 2.359 84 S HA -0.283 4.187 4.470 0.000 0.000 0.223 84 S C 1.859 176.458 174.600 -0.002 0.000 1.039 84 S CA 2.193 60.369 58.200 -0.040 0.000 1.042 84 S CB -0.606 62.547 63.200 -0.078 0.000 0.915 84 S HN 0.721 nan 8.310 nan 0.000 0.439 85 N N 0.717 119.422 118.700 0.009 0.000 2.309 85 N HA -0.041 4.699 4.740 0.000 0.000 0.182 85 N C 1.791 177.335 175.510 0.057 0.000 1.018 85 N CA 0.891 53.966 53.050 0.043 0.000 0.876 85 N CB -0.149 38.358 38.487 0.032 0.000 0.972 85 N HN 0.308 nan 8.380 nan 0.000 0.434 86 L N 1.188 122.418 121.223 0.012 0.000 2.007 86 L HA -0.061 4.279 4.340 0.000 0.000 0.205 86 L C 2.063 178.827 176.870 -0.176 0.000 1.073 86 L CA 1.472 56.229 54.840 -0.139 0.000 0.744 86 L CB -0.970 40.885 42.059 -0.340 0.000 0.898 86 L HN -0.013 nan 8.230 nan 0.000 0.435 87 V N -0.138 119.650 119.914 -0.208 0.000 2.324 87 V HA -0.368 3.752 4.120 0.000 0.000 0.250 87 V C 2.458 178.542 176.094 -0.016 0.000 1.060 87 V CA 2.283 64.474 62.300 -0.181 0.000 1.042 87 V CB -0.763 30.970 31.823 -0.151 0.000 0.650 87 V HN 0.602 nan 8.190 nan 0.000 0.450 88 Y N 0.120 120.367 120.300 -0.087 0.000 2.274 88 Y HA -0.241 4.309 4.550 0.000 0.000 0.290 88 Y C 2.634 178.495 175.900 -0.065 0.000 1.145 88 Y CA 1.589 59.653 58.100 -0.061 0.000 1.203 88 Y CB 0.042 38.469 38.460 -0.055 0.000 0.984 88 Y HN 0.250 nan 8.280 nan 0.000 0.533 89 Q N -0.811 118.952 119.800 -0.062 0.000 2.226 89 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 89 Q C 1.209 177.008 176.000 -0.335 0.000 0.975 89 Q CA 1.534 57.209 55.803 -0.214 0.000 0.866 89 Q CB -0.422 28.179 28.738 -0.228 0.000 0.915 89 Q HN 0.692 nan 8.270 nan 0.000 0.440 90 Y N 0.207 120.353 120.300 -0.256 0.000 2.457 90 Y HA 0.141 4.691 4.550 0.000 0.000 0.263 90 Y C 0.662 176.437 175.900 -0.209 0.000 1.164 90 Y CA -0.375 57.594 58.100 -0.218 0.000 1.274 90 Y CB 0.390 38.714 38.460 -0.227 0.000 1.097 90 Y HN -0.147 nan 8.280 nan 0.000 0.523 91 K N 0.722 121.028 120.400 -0.157 0.000 2.473 91 K HA 0.047 4.367 4.320 0.000 0.000 0.277 91 K C 1.156 177.679 176.600 -0.128 0.000 1.052 91 K CA 1.397 57.577 56.287 -0.178 0.000 1.114 91 K CB -0.300 31.978 32.500 -0.370 0.000 0.869 91 K HN 0.581 nan 8.250 nan 0.000 0.481 92 G N 2.407 111.166 108.800 -0.068 0.000 2.213 92 G HA2 -0.318 3.642 3.960 0.000 0.000 0.236 92 G HA3 -0.318 3.642 3.960 0.000 0.000 0.236 92 G C 0.746 175.632 174.900 -0.024 0.000 0.991 92 G CA 0.293 45.364 45.100 -0.049 0.000 0.629 92 G HN 0.753 nan 8.290 nan 0.000 0.517 93 A N 0.061 122.881 122.820 -0.000 0.000 2.167 93 A HA 0.546 4.866 4.320 0.000 0.000 0.214 93 A C 2.540 180.134 177.584 0.017 0.000 1.151 93 A CA 2.231 54.286 52.037 0.030 0.000 0.735 93 A CB -0.404 18.668 19.000 0.119 0.000 0.802 93 A HN 2.482 nan 8.150 nan 0.000 0.467 94 G N -1.665 107.136 108.800 0.002 0.000 2.168 94 G HA2 -0.147 3.813 3.960 0.000 0.000 0.197 94 G HA3 -0.147 3.813 3.960 0.000 0.000 0.197 94 G C 0.072 174.962 174.900 -0.017 0.000 0.997 94 G CA -0.071 45.024 45.100 -0.008 0.000 0.658 94 G HN 0.339 nan 8.290 nan 0.000 0.513 95 L N 1.335 122.540 121.223 -0.029 0.000 2.485 95 L HA 0.480 4.820 4.340 0.000 0.000 0.275 95 L C 0.780 177.635 176.870 -0.025 0.000 1.207 95 L CA 0.550 55.363 54.840 -0.045 0.000 0.855 95 L CB 1.373 43.369 42.059 -0.105 0.000 1.114 95 L HN 0.218 nan 8.230 nan 0.000 0.485 96 S N 5.917 121.611 115.700 -0.010 0.000 2.745 96 S HA 0.709 5.179 4.470 0.000 0.000 0.283 96 S C -0.648 173.957 174.600 0.009 0.000 1.170 96 S CA -0.791 57.408 58.200 -0.001 0.000 1.119 96 S CB 0.331 63.531 63.200 -0.000 0.000 1.035 96 S HN 0.545 nan 8.310 nan 0.000 0.483 97 M N 3.008 122.609 119.600 0.002 0.000 2.325 97 M HA 0.597 5.077 4.480 0.000 0.000 0.285 97 M C -0.570 175.719 176.300 -0.018 0.000 1.119 97 M CA -0.839 54.464 55.300 0.005 0.000 0.959 97 M CB 1.397 34.007 32.600 0.017 0.000 1.737 97 M HN 0.521 nan 8.290 nan 0.000 0.486 98 G N 1.373 110.177 108.800 0.007 0.000 2.502 98 G HA2 0.636 4.596 3.960 0.000 0.000 0.311 98 G HA3 0.636 4.596 3.960 0.000 0.000 0.311 98 G C -1.333 173.566 174.900 -0.002 0.000 1.270 98 G CA -0.352 44.761 45.100 0.022 0.000 0.948 98 G HN 0.752 nan 8.290 nan 0.000 0.487 99 T N 1.424 115.904 114.554 -0.124 0.000 2.903 99 T HA 0.646 4.996 4.350 0.000 0.000 0.299 99 T C -0.743 173.918 174.700 -0.066 0.000 1.093 99 T CA -0.506 61.553 62.100 -0.068 0.000 1.002 99 T CB 1.535 70.365 68.868 -0.063 0.000 1.127 99 T HN 0.340 nan 8.240 nan 0.000 0.488 100 M N 4.035 123.642 119.600 0.012 0.000 2.181 100 M HA 0.564 5.044 4.480 0.000 0.000 0.323 100 M C -1.187 175.146 176.300 0.055 0.000 1.004 100 M CA -0.582 54.749 55.300 0.050 0.000 0.941 100 M CB 1.351 34.013 32.600 0.103 0.000 1.579 100 M HN 0.351 nan 8.290 nan 0.000 0.427 101 I N 3.699 124.325 120.570 0.093 0.000 2.328 101 I HA 0.345 4.515 4.170 0.000 0.000 0.287 101 I C -0.843 175.373 176.117 0.164 0.000 1.012 101 I CA -0.456 60.909 61.300 0.108 0.000 1.195 101 I CB 0.513 38.575 38.000 0.103 0.000 1.350 101 I HN 0.646 nan 8.210 nan 0.000 0.464 102 C N 4.787 124.166 119.300 0.131 0.000 2.382 102 C HA 0.970 5.430 4.460 0.000 0.000 0.327 102 C C 0.718 175.821 174.990 0.188 0.000 1.250 102 C CA -0.504 58.608 59.018 0.158 0.000 1.707 102 C CB 0.914 28.731 27.740 0.129 0.000 2.272 102 C HN 0.989 nan 8.230 nan 0.000 0.506 103 G N 0.669 109.597 108.800 0.213 0.000 2.660 103 G HA2 0.592 4.552 3.960 0.000 0.000 0.290 103 G HA3 0.592 4.552 3.960 0.000 0.000 0.290 103 G C -2.359 172.711 174.900 0.283 0.000 1.432 103 G CA -0.194 45.061 45.100 0.258 0.000 0.807 103 G HN 0.520 nan 8.290 nan 0.000 0.485 104 Y N 1.526 121.929 120.300 0.171 0.000 2.445 104 Y HA 0.501 5.051 4.550 0.000 0.000 0.332 104 Y C 0.963 176.926 175.900 0.105 0.000 1.037 104 Y CA -0.615 57.566 58.100 0.136 0.000 1.296 104 Y CB 1.242 39.778 38.460 0.126 0.000 1.099 104 Y HN 0.818 nan 8.280 nan 0.000 0.496 105 T N -0.756 114.034 114.554 0.393 0.000 3.571 105 T HA 0.150 4.500 4.350 0.000 0.000 0.217 105 T C 0.904 175.737 174.700 0.222 0.000 0.925 105 T CA 0.931 63.156 62.100 0.208 0.000 1.376 105 T CB 0.020 68.955 68.868 0.112 0.000 1.375 105 T HN 0.472 nan 8.240 nan 0.000 0.404 106 E N 1.122 121.386 120.200 0.107 0.000 4.361 106 E HA -0.279 4.071 4.350 0.000 0.000 0.215 106 E C 1.153 177.811 176.600 0.097 0.000 0.799 106 E CA 1.402 57.863 56.400 0.102 0.000 1.186 106 E CB -2.092 27.678 29.700 0.117 0.000 1.631 106 E HN 1.229 nan 8.360 nan 0.000 0.381 107 G N 0.335 109.228 108.800 0.154 0.000 2.584 107 G HA2 -0.229 3.732 3.960 0.000 0.000 0.229 107 G HA3 -0.229 3.732 3.960 0.000 0.000 0.229 107 G C -2.660 172.110 174.900 -0.215 0.000 1.320 107 G CA -0.398 44.750 45.100 0.080 0.000 0.891 107 G HN 0.113 nan 8.290 nan 0.000 0.573 108 P HA 0.417 nan 4.420 nan 0.000 0.271 108 P C -0.291 176.966 177.300 -0.072 0.000 1.233 108 P CA 0.602 63.439 63.100 -0.437 0.000 0.764 108 P CB 0.988 32.458 31.700 -0.383 0.000 0.825 109 T N 4.375 118.941 114.554 0.020 0.000 2.916 109 T HA 0.605 4.955 4.350 0.000 0.000 0.298 109 T C -0.267 174.489 174.700 0.093 0.000 1.031 109 T CA -0.365 61.766 62.100 0.051 0.000 0.993 109 T CB 0.885 69.812 68.868 0.099 0.000 1.045 109 T HN 0.139 nan 8.240 nan 0.000 0.454 110 I N 2.661 123.254 120.570 0.037 0.000 2.466 110 I HA 0.451 4.621 4.170 0.000 0.000 0.289 110 I C -1.419 174.717 176.117 0.032 0.000 1.026 110 I CA -0.949 60.433 61.300 0.136 0.000 1.078 110 I CB 1.781 39.938 38.000 0.262 0.000 1.249 110 I HN 0.586 nan 8.210 nan 0.000 0.429 111 Y N 5.307 125.702 120.300 0.157 0.000 2.331 111 Y HA 0.320 4.870 4.550 0.000 0.000 0.334 111 Y C -0.456 175.409 175.900 -0.058 0.000 0.960 111 Y CA -0.655 57.492 58.100 0.079 0.000 1.130 111 Y CB 1.646 40.130 38.460 0.040 0.000 1.164 111 Y HN 0.421 nan 8.280 nan 0.000 0.458 112 Y N 3.821 123.964 120.300 -0.262 0.000 2.336 112 Y HA 0.618 5.168 4.550 0.000 0.000 0.335 112 Y C -1.210 174.592 175.900 -0.163 0.000 1.046 112 Y CA -0.826 56.985 58.100 -0.481 0.000 1.198 112 Y CB 0.723 38.507 38.460 -1.126 0.000 1.182 112 Y HN 0.334 nan 8.280 nan 0.000 0.502 113 V N 7.415 126.858 119.914 -0.786 0.000 2.524 113 V HA 0.278 4.398 4.120 0.000 0.000 0.297 113 V C -1.134 174.556 176.094 -0.673 0.000 1.035 113 V CA -0.786 61.166 62.300 -0.581 0.000 0.867 113 V CB 1.607 33.287 31.823 -0.239 0.000 1.004 113 V HN 0.873 nan 8.190 nan 0.000 0.426 114 D N 2.554 122.596 120.400 -0.597 0.000 2.414 114 D HA 0.344 4.984 4.640 0.000 0.000 0.241 114 D C 1.103 177.318 176.300 -0.141 0.000 1.008 114 D CA -0.150 53.653 54.000 -0.329 0.000 1.001 114 D CB 1.656 42.337 40.800 -0.198 0.000 1.277 114 D HN 0.359 nan 8.370 nan 0.000 0.538 115 S N -0.785 114.869 115.700 -0.077 0.000 2.547 115 S HA -0.137 4.333 4.470 0.000 0.000 0.235 115 S C 0.745 175.336 174.600 -0.015 0.000 0.980 115 S CA 0.501 58.671 58.200 -0.050 0.000 0.941 115 S CB -0.337 62.839 63.200 -0.041 0.000 0.763 115 S HN 0.438 nan 8.310 nan 0.000 0.532 116 D N 1.352 121.757 120.400 0.008 0.000 2.347 116 D HA 0.227 4.867 4.640 0.000 0.000 0.213 116 D C 1.587 177.945 176.300 0.096 0.000 0.985 116 D CA 1.015 55.041 54.000 0.044 0.000 0.879 116 D CB -0.012 40.824 40.800 0.060 0.000 0.919 116 D HN 0.613 nan 8.370 nan 0.000 0.526 117 G N -0.278 108.568 108.800 0.078 0.000 2.179 117 G HA2 -0.233 3.727 3.960 0.000 0.000 0.220 117 G HA3 -0.233 3.727 3.960 0.000 0.000 0.220 117 G C 0.550 175.472 174.900 0.037 0.000 0.990 117 G CA 0.135 45.319 45.100 0.140 0.000 0.646 117 G HN 0.275 nan 8.290 nan 0.000 0.517 118 T N 0.885 115.452 114.554 0.021 0.000 2.888 118 T HA 0.467 4.817 4.350 0.000 0.000 0.301 118 T C 0.388 175.067 174.700 -0.035 0.000 1.001 118 T CA 0.617 62.736 62.100 0.031 0.000 1.147 118 T CB 1.050 69.993 68.868 0.125 0.000 0.931 118 T HN 0.585 nan 8.240 nan 0.000 0.541 119 R N 3.691 124.208 120.500 0.028 0.000 2.500 119 R HA 0.533 4.873 4.340 0.000 0.000 0.299 119 R C -1.710 174.700 176.300 0.183 0.000 1.038 119 R CA -0.555 55.575 56.100 0.050 0.000 0.903 119 R CB 0.512 30.812 30.300 0.001 0.000 1.177 119 R HN 0.545 nan 8.270 nan 0.000 0.455 120 L N 3.741 125.119 121.223 0.258 0.000 2.385 120 L HA 0.526 4.866 4.340 0.000 0.000 0.273 120 L C -0.482 176.561 176.870 0.287 0.000 0.990 120 L CA -0.983 54.033 54.840 0.295 0.000 0.821 120 L CB 2.251 44.506 42.059 0.326 0.000 1.279 120 L HN 0.516 nan 8.230 nan 0.000 0.412 121 K N 1.406 121.899 120.400 0.155 0.000 2.205 121 K HA 0.753 5.073 4.320 0.000 0.000 0.279 121 K C -0.213 176.464 176.600 0.129 0.000 1.027 121 K CA -0.187 55.992 56.287 -0.181 0.000 0.932 121 K CB 1.484 33.765 32.500 -0.365 0.000 1.032 121 K HN 0.793 nan 8.250 nan 0.000 0.466 122 G N 1.793 110.698 108.800 0.175 0.000 2.600 122 G HA2 0.142 4.103 3.960 0.000 0.000 0.293 122 G HA3 0.142 4.103 3.960 0.000 0.000 0.293 122 G C -0.848 173.972 174.900 -0.134 0.000 1.408 122 G CA -0.540 44.523 45.100 -0.061 0.000 0.782 122 G HN 0.596 nan 8.290 nan 0.000 0.482 123 D N -0.942 119.297 120.400 -0.268 0.000 2.379 123 D HA 0.201 4.841 4.640 0.000 0.000 0.218 123 D C 0.661 176.854 176.300 -0.178 0.000 1.006 123 D CA 0.941 54.870 54.000 -0.119 0.000 0.893 123 D CB 0.999 41.756 40.800 -0.073 0.000 1.019 123 D HN 0.265 nan 8.370 nan 0.000 0.503 124 I N 0.239 120.559 120.570 -0.417 0.000 2.569 124 I HA 0.342 4.512 4.170 0.000 0.000 0.290 124 I C -1.281 174.590 176.117 -0.410 0.000 1.088 124 I CA -0.656 60.480 61.300 -0.274 0.000 1.047 124 I CB 2.217 40.059 38.000 -0.263 0.000 1.237 124 I HN -0.308 nan 8.210 nan 0.000 0.421 125 F N 4.193 124.204 119.950 0.102 0.000 2.581 125 F HA 0.526 5.053 4.527 0.000 0.000 0.311 125 F C -0.597 175.143 175.800 -0.101 0.000 1.113 125 F CA -0.615 57.426 58.000 0.070 0.000 0.935 125 F CB 2.076 41.125 39.000 0.082 0.000 1.232 125 F HN 0.316 nan 8.300 nan 0.000 0.445 126 C N 3.070 122.325 119.300 -0.075 0.000 2.431 126 C HA 0.821 5.281 4.460 0.000 0.000 0.321 126 C C -0.656 174.285 174.990 -0.082 0.000 1.202 126 C CA -0.966 57.854 59.018 -0.330 0.000 1.398 126 C CB 1.192 28.289 27.740 -1.072 0.000 2.047 126 C HN 0.541 nan 8.230 nan 0.000 0.465 127 V N 2.936 122.855 119.914 0.009 0.000 2.656 127 V HA 1.014 5.134 4.120 0.000 0.000 0.307 127 V C 0.329 176.463 176.094 0.067 0.000 1.051 127 V CA 0.455 62.801 62.300 0.077 0.000 0.893 127 V CB 1.462 33.376 31.823 0.153 0.000 0.999 127 V HN 1.425 nan 8.190 nan 0.000 0.426 128 G N 2.768 111.615 108.800 0.078 0.000 2.357 128 G HA2 0.103 4.063 3.960 0.000 0.000 0.643 128 G HA3 0.103 4.063 3.960 0.000 0.000 0.643 128 G C 0.435 175.391 174.900 0.092 0.000 1.358 128 G CA -0.015 45.133 45.100 0.080 0.000 0.986 128 G HN 1.307 nan 8.290 nan 0.000 0.620 129 S N -1.140 114.625 115.700 0.108 0.000 2.465 129 S HA 0.112 4.582 4.470 0.000 0.000 0.241 129 S C 2.021 176.744 174.600 0.205 0.000 1.000 129 S CA 2.004 60.291 58.200 0.144 0.000 0.964 129 S CB 0.076 63.383 63.200 0.178 0.000 0.763 129 S HN 2.067 nan 8.310 nan 0.000 0.512 130 G N 1.265 110.189 108.800 0.206 0.000 3.159 130 G HA2 0.173 4.133 3.960 0.000 0.000 0.232 130 G HA3 0.173 4.133 3.960 0.000 0.000 0.232 130 G C 1.255 176.287 174.900 0.219 0.000 1.116 130 G CA 0.158 45.454 45.100 0.328 0.000 0.767 130 G HN 0.699 nan 8.290 nan 0.000 0.547 131 Q N 1.009 120.862 119.800 0.089 0.000 2.096 131 Q HA -0.241 4.099 4.340 0.000 0.000 0.208 131 Q C 2.239 178.243 176.000 0.008 0.000 0.993 131 Q CA 2.329 58.127 55.803 -0.008 0.000 0.862 131 Q CB -1.391 27.360 28.738 0.020 0.000 0.915 131 Q HN 0.343 nan 8.270 nan 0.000 0.416 132 T N -1.715 112.819 114.554 -0.034 0.000 2.833 132 T HA -0.133 4.217 4.350 0.000 0.000 0.269 132 T C 1.420 176.022 174.700 -0.164 0.000 1.054 132 T CA 1.195 63.234 62.100 -0.102 0.000 1.135 132 T CB -0.441 68.226 68.868 -0.335 0.000 0.869 132 T HN 0.307 nan 8.240 nan 0.000 0.466 133 F N 2.232 122.235 119.950 0.090 0.000 2.163 133 F HA 0.362 4.889 4.527 0.000 0.000 0.297 133 F C 2.937 178.774 175.800 0.061 0.000 1.094 133 F CA 0.301 58.346 58.000 0.076 0.000 1.290 133 F CB -1.081 37.962 39.000 0.072 0.000 1.017 133 F HN 0.268 nan 8.300 nan 0.000 0.483 134 A N -1.033 121.893 122.820 0.177 0.000 1.930 134 A HA -0.169 4.152 4.320 0.000 0.000 0.217 134 A C 2.061 179.664 177.584 0.032 0.000 1.175 134 A CA 1.135 53.209 52.037 0.062 0.000 0.627 134 A CB -1.366 17.615 19.000 -0.032 0.000 0.815 134 A HN 0.445 nan 8.150 nan 0.000 0.443 135 Y N 0.085 120.401 120.300 0.027 0.000 2.181 135 Y HA -0.175 4.375 4.550 0.000 0.000 0.288 135 Y C 2.794 178.683 175.900 -0.019 0.000 1.146 135 Y CA 0.661 58.752 58.100 -0.015 0.000 1.164 135 Y CB -0.451 37.984 38.460 -0.042 0.000 0.982 135 Y HN 0.405 nan 8.280 nan 0.000 0.515 136 G N -0.307 108.592 108.800 0.165 0.000 2.514 136 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 136 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 136 G C 1.724 176.666 174.900 0.070 0.000 1.198 136 G CA 1.607 46.764 45.100 0.094 0.000 0.780 136 G HN 0.259 nan 8.290 nan 0.000 0.565 137 V N 0.424 120.381 119.914 0.072 0.000 2.261 137 V HA -0.135 3.985 4.120 0.000 0.000 0.246 137 V C 2.811 178.914 176.094 0.015 0.000 1.047 137 V CA 1.640 63.961 62.300 0.035 0.000 1.015 137 V CB -0.540 31.303 31.823 0.033 0.000 0.642 137 V HN 0.274 nan 8.190 nan 0.000 0.446 138 L N 0.200 121.434 121.223 0.018 0.000 1.989 138 L HA -0.201 4.139 4.340 0.000 0.000 0.211 138 L C 2.213 179.081 176.870 -0.004 0.000 1.071 138 L CA 2.090 56.913 54.840 -0.027 0.000 0.749 138 L CB -0.975 41.069 42.059 -0.026 0.000 0.890 138 L HN 0.335 nan 8.230 nan 0.000 0.431 139 D N -1.249 119.175 120.400 0.040 0.000 2.182 139 D HA -0.141 4.499 4.640 0.000 0.000 0.201 139 D C 2.203 178.519 176.300 0.028 0.000 0.986 139 D CA 1.499 55.516 54.000 0.028 0.000 0.847 139 D CB -0.051 40.758 40.800 0.015 0.000 0.942 139 D HN 0.496 nan 8.370 nan 0.000 0.467 140 S N -0.998 114.712 115.700 0.017 0.000 2.575 140 S HA 0.086 4.556 4.470 0.000 0.000 0.215 140 S C 1.123 175.721 174.600 -0.002 0.000 0.966 140 S CA -0.079 58.126 58.200 0.008 0.000 0.911 140 S CB 0.167 63.368 63.200 0.002 0.000 0.780 140 S HN 0.048 nan 8.310 nan 0.000 0.514 141 N N -0.561 118.135 118.700 -0.007 0.000 2.211 141 N HA 0.227 4.967 4.740 0.000 0.000 0.216 141 N C -0.413 175.054 175.510 -0.070 0.000 1.240 141 N CA -0.400 52.629 53.050 -0.035 0.000 0.895 141 N CB 0.096 38.562 38.487 -0.035 0.000 1.102 141 N HN 0.496 nan 8.380 nan 0.000 0.498 142 Y N 2.008 122.199 120.300 -0.181 0.000 2.610 142 Y HA 0.260 4.811 4.550 0.000 0.000 0.332 142 Y C -0.519 175.316 175.900 -0.107 0.000 1.201 142 Y CA 0.234 58.187 58.100 -0.244 0.000 1.465 142 Y CB 0.345 38.618 38.460 -0.311 0.000 1.283 142 Y HN -0.240 nan 8.280 nan 0.000 0.563 143 K N 6.223 126.018 120.400 -1.008 0.000 2.498 143 K HA 0.069 4.389 4.320 0.000 0.000 0.254 143 K C -0.315 175.818 176.600 -0.780 0.000 0.933 143 K CA -0.673 55.227 56.287 -0.644 0.000 0.806 143 K CB 0.574 32.913 32.500 -0.269 0.000 1.301 143 K HN 0.844 nan 8.250 nan 0.000 0.432 144 W N 3.384 124.399 121.300 -0.475 0.000 2.465 144 W HA -0.105 4.555 4.660 0.000 0.000 0.268 144 W C -0.462 176.053 176.519 -0.005 0.000 1.242 144 W CA 1.441 58.697 57.345 -0.150 0.000 1.248 144 W CB 0.510 29.977 29.460 0.013 0.000 1.118 144 W HN 0.584 nan 8.180 nan 0.000 0.587 145 D N 1.553 121.911 120.400 -0.070 0.000 2.328 145 D HA 0.000 4.640 4.640 0.000 0.000 0.226 145 D C 0.501 176.770 176.300 -0.051 0.000 1.066 145 D CA 0.131 54.093 54.000 -0.062 0.000 0.861 145 D CB 0.172 40.990 40.800 0.030 0.000 0.912 145 D HN -0.010 nan 8.370 nan 0.000 0.521 146 L N 1.774 122.956 121.223 -0.069 0.000 2.529 146 L HA -0.070 4.270 4.340 0.000 0.000 0.287 146 L C 1.171 178.112 176.870 0.118 0.000 1.241 146 L CA 0.141 54.964 54.840 -0.028 0.000 0.857 146 L CB 0.387 42.362 42.059 -0.140 0.000 1.113 146 L HN -0.057 nan 8.230 nan 0.000 0.504 147 S N 1.598 117.333 115.700 0.059 0.000 2.610 147 S HA 0.278 4.748 4.470 0.000 0.000 0.273 147 S C 1.259 175.941 174.600 0.137 0.000 1.274 147 S CA -0.853 57.404 58.200 0.096 0.000 1.023 147 S CB 1.187 64.403 63.200 0.026 0.000 0.962 147 S HN 0.336 nan 8.310 nan 0.000 0.523 148 V N 1.677 121.702 119.914 0.185 0.000 2.527 148 V HA -0.198 3.922 4.120 0.000 0.000 0.255 148 V C 2.685 178.720 176.094 -0.098 0.000 1.081 148 V CA 2.407 64.750 62.300 0.071 0.000 1.092 148 V CB -1.155 30.642 31.823 -0.044 0.000 0.673 148 V HN 1.039 nan 8.190 nan 0.000 0.470 149 E N -0.142 120.027 120.200 -0.052 0.000 2.046 149 E HA -0.211 4.139 4.350 0.000 0.000 0.190 149 E C 1.876 178.445 176.600 -0.052 0.000 0.982 149 E CA 1.386 57.746 56.400 -0.067 0.000 0.800 149 E CB -0.003 29.672 29.700 -0.041 0.000 0.756 149 E HN 0.607 nan 8.360 nan 0.000 0.449 150 D N 0.511 120.886 120.400 -0.042 0.000 2.097 150 D HA -0.116 4.524 4.640 0.000 0.000 0.197 150 D C 1.832 178.123 176.300 -0.015 0.000 0.984 150 D CA 1.379 55.367 54.000 -0.019 0.000 0.826 150 D CB -0.486 40.290 40.800 -0.041 0.000 0.973 150 D HN 0.256 nan 8.370 nan 0.000 0.460 151 A N 0.987 123.732 122.820 -0.126 0.000 1.869 151 A HA -0.216 4.104 4.320 0.000 0.000 0.218 151 A C 2.396 179.937 177.584 -0.071 0.000 1.203 151 A CA 1.413 53.331 52.037 -0.198 0.000 0.638 151 A CB -1.093 17.367 19.000 -0.900 0.000 0.831 151 A HN 0.243 nan 8.150 nan 0.000 0.450 152 L N -2.362 118.757 121.223 -0.173 0.000 2.013 152 L HA -0.262 4.078 4.340 0.000 0.000 0.212 152 L C 2.637 179.472 176.870 -0.059 0.000 1.073 152 L CA 2.220 56.969 54.840 -0.153 0.000 0.753 152 L CB -0.621 41.291 42.059 -0.244 0.000 0.890 152 L HN 0.652 nan 8.230 nan 0.000 0.432 153 Y N -0.028 120.202 120.300 -0.116 0.000 2.200 153 Y HA -0.279 4.271 4.550 0.000 0.000 0.290 153 Y C 2.350 178.223 175.900 -0.045 0.000 1.137 153 Y CA 1.429 59.473 58.100 -0.093 0.000 1.163 153 Y CB -0.036 38.369 38.460 -0.092 0.000 0.988 153 Y HN 0.058 nan 8.280 nan 0.000 0.518 154 L N 0.447 121.695 121.223 0.041 0.000 2.042 154 L HA -0.060 4.280 4.340 0.000 0.000 0.210 154 L C 2.390 179.256 176.870 -0.008 0.000 1.076 154 L CA 2.346 57.184 54.840 -0.004 0.000 0.749 154 L CB -1.398 40.662 42.059 0.001 0.000 0.893 154 L HN 0.314 nan 8.230 nan 0.000 0.432 155 G N -0.821 108.047 108.800 0.115 0.000 2.453 155 G HA2 -0.333 3.627 3.960 0.000 0.000 0.215 155 G HA3 -0.333 3.627 3.960 0.000 0.000 0.215 155 G C 1.694 176.580 174.900 -0.022 0.000 1.201 155 G CA 0.819 45.997 45.100 0.130 0.000 0.784 155 G HN 0.437 nan 8.290 nan 0.000 0.545 156 K N 0.225 120.553 120.400 -0.120 0.000 2.113 156 K HA -0.189 4.131 4.320 0.000 0.000 0.208 156 K C 2.577 179.042 176.600 -0.225 0.000 1.047 156 K CA 1.521 57.701 56.287 -0.179 0.000 0.928 156 K CB -0.101 32.221 32.500 -0.297 0.000 0.716 156 K HN 0.167 nan 8.250 nan 0.000 0.446 157 R N 0.624 120.906 120.500 -0.364 0.000 2.092 157 R HA 0.021 4.361 4.340 0.000 0.000 0.231 157 R C 2.058 178.303 176.300 -0.091 0.000 1.119 157 R CA 1.897 57.811 56.100 -0.311 0.000 0.970 157 R CB -0.505 29.521 30.300 -0.456 0.000 0.864 157 R HN 0.102 nan 8.270 nan 0.000 0.440 158 S N 0.343 116.012 115.700 -0.052 0.000 2.383 158 S HA -0.032 4.438 4.470 0.000 0.000 0.227 158 S C 1.692 176.321 174.600 0.048 0.000 1.026 158 S CA 1.022 59.234 58.200 0.019 0.000 0.981 158 S CB -0.161 63.054 63.200 0.025 0.000 0.818 158 S HN 0.193 nan 8.310 nan 0.000 0.472 159 I N 1.287 121.873 120.570 0.028 0.000 2.315 159 I HA -0.054 4.116 4.170 0.000 0.000 0.248 159 I C 2.174 178.319 176.117 0.047 0.000 1.117 159 I CA 0.787 62.113 61.300 0.043 0.000 1.404 159 I CB -1.262 36.760 38.000 0.036 0.000 1.071 159 I HN 0.268 nan 8.210 nan 0.000 0.419 160 L N 1.566 122.812 121.223 0.037 0.000 2.046 160 L HA -0.126 4.214 4.340 0.000 0.000 0.208 160 L C 2.596 179.560 176.870 0.156 0.000 1.077 160 L CA 2.173 57.053 54.840 0.068 0.000 0.747 160 L CB -0.871 41.227 42.059 0.065 0.000 0.896 160 L HN 0.187 nan 8.230 nan 0.000 0.432 161 A N -0.545 122.395 122.820 0.199 0.000 1.908 161 A HA -0.159 4.161 4.320 0.000 0.000 0.218 161 A C 2.443 180.120 177.584 0.154 0.000 1.181 161 A CA 2.087 54.284 52.037 0.266 0.000 0.627 161 A CB -1.192 17.934 19.000 0.209 0.000 0.818 161 A HN 0.592 nan 8.150 nan 0.000 0.445 162 A N -0.233 122.663 122.820 0.127 0.000 1.855 162 A HA 0.211 4.531 4.320 0.000 0.000 0.215 162 A C 2.526 180.074 177.584 -0.061 0.000 1.191 162 A CA 2.009 54.092 52.037 0.077 0.000 0.613 162 A CB -1.153 17.943 19.000 0.160 0.000 0.829 162 A HN 1.162 nan 8.150 nan 0.000 0.442 163 A N -0.996 121.812 122.820 -0.019 0.000 2.032 163 A HA -0.233 4.087 4.320 0.000 0.000 0.221 163 A C 2.008 179.510 177.584 -0.137 0.000 1.165 163 A CA 2.356 54.351 52.037 -0.071 0.000 0.645 163 A CB -0.800 18.168 19.000 -0.053 0.000 0.807 163 A HN 0.785 nan 8.150 nan 0.000 0.453 164 H N -0.767 118.156 119.070 -0.244 0.000 2.307 164 H HA 0.063 4.619 4.556 0.000 0.000 0.303 164 H C 2.248 177.363 175.328 -0.354 0.000 1.073 164 H CA 1.716 57.563 56.048 -0.335 0.000 1.338 164 H CB 0.021 29.638 29.762 -0.241 0.000 1.389 164 H HN 0.242 nan 8.280 nan 0.000 0.503 165 R N 0.363 120.516 120.500 -0.577 0.000 2.080 165 R HA 0.015 4.356 4.340 0.000 0.000 0.222 165 R C 0.063 175.974 176.300 -0.649 0.000 1.107 165 R CA 0.656 56.268 56.100 -0.814 0.000 0.980 165 R CB -0.649 28.818 30.300 -1.390 0.000 0.879 165 R HN 0.364 nan 8.270 nan 0.000 0.439 166 D N 0.570 120.634 120.400 -0.559 0.000 2.325 166 D HA 0.163 4.803 4.640 0.000 0.000 0.251 166 D C 0.777 176.942 176.300 -0.225 0.000 1.196 166 D CA 0.041 53.921 54.000 -0.199 0.000 0.866 166 D CB 1.428 42.254 40.800 0.043 0.000 1.101 166 D HN 0.113 nan 8.370 nan 0.000 0.476 167 A N 3.865 126.501 122.820 -0.308 0.000 2.019 167 A HA -0.194 4.126 4.320 0.000 0.000 0.219 167 A C 1.106 178.335 177.584 -0.591 0.000 1.164 167 A CA 1.099 52.838 52.037 -0.496 0.000 0.644 167 A CB -0.584 18.026 19.000 -0.650 0.000 0.805 167 A HN 0.702 nan 8.150 nan 0.000 0.449 168 Y N 0.115 120.398 120.300 -0.029 0.000 2.461 168 Y HA 0.305 4.855 4.550 0.000 0.000 0.277 168 Y C 0.572 176.460 175.900 -0.020 0.000 1.182 168 Y CA -0.180 57.908 58.100 -0.019 0.000 1.276 168 Y CB -0.007 38.459 38.460 0.009 0.000 1.087 168 Y HN 0.093 nan 8.280 nan 0.000 0.519 169 S N -0.697 115.015 115.700 0.020 0.000 2.542 169 S HA 0.859 5.329 4.470 0.000 0.000 0.293 169 S C 0.288 174.859 174.600 -0.049 0.000 1.089 169 S CA -0.276 57.932 58.200 0.014 0.000 0.961 169 S CB 2.127 65.349 63.200 0.037 0.000 1.062 169 S HN 0.483 nan 8.310 nan 0.000 0.483 170 G N 0.032 108.811 108.800 -0.036 0.000 2.356 170 G HA2 0.500 4.460 3.960 0.000 0.000 0.266 170 G HA3 0.500 4.460 3.960 0.000 0.000 0.266 170 G C 0.287 175.159 174.900 -0.045 0.000 1.312 170 G CA 0.293 45.355 45.100 -0.062 0.000 0.922 170 G HN 1.755 nan 8.290 nan 0.000 0.480 171 G N -0.805 107.958 108.800 -0.061 0.000 5.347 171 G HA2 0.250 4.210 3.960 0.000 0.000 0.299 171 G HA3 0.250 4.210 3.960 0.000 0.000 0.299 171 G C 0.922 175.811 174.900 -0.019 0.000 1.492 171 G CA 2.010 47.084 45.100 -0.044 0.000 0.991 171 G HN 2.799 nan 8.290 nan 0.000 0.749 172 S N -1.484 114.219 115.700 0.004 0.000 2.625 172 S HA 0.757 5.227 4.470 0.000 0.000 0.271 172 S C -1.047 173.588 174.600 0.057 0.000 1.161 172 S CA -0.031 58.188 58.200 0.032 0.000 0.820 172 S CB 2.368 65.585 63.200 0.028 0.000 1.137 172 S HN 1.487 nan 8.310 nan 0.000 0.470 173 V N 1.485 121.459 119.914 0.099 0.000 2.513 173 V HA 0.554 4.674 4.120 0.000 0.000 0.299 173 V C -0.697 175.501 176.094 0.173 0.000 1.035 173 V CA -0.718 61.660 62.300 0.130 0.000 0.889 173 V CB 1.289 33.193 31.823 0.135 0.000 0.988 173 V HN 0.931 nan 8.190 nan 0.000 0.440 174 N N 3.506 122.317 118.700 0.185 0.000 2.372 174 N HA 0.679 5.419 4.740 0.000 0.000 0.285 174 N C -1.223 174.457 175.510 0.283 0.000 1.008 174 N CA -0.479 52.723 53.050 0.253 0.000 0.880 174 N CB 1.746 40.418 38.487 0.308 0.000 1.239 174 N HN 0.573 nan 8.380 nan 0.000 0.484 175 L N 2.616 123.954 121.223 0.192 0.000 2.331 175 L HA 0.574 4.914 4.340 0.000 0.000 0.275 175 L C -1.195 175.739 176.870 0.106 0.000 1.022 175 L CA -0.748 54.196 54.840 0.173 0.000 0.812 175 L CB 0.953 43.088 42.059 0.126 0.000 1.257 175 L HN 0.520 nan 8.230 nan 0.000 0.435 176 Y N 0.339 120.775 120.300 0.226 0.000 2.513 176 Y HA 0.354 4.904 4.550 0.000 0.000 0.340 176 Y C -0.592 175.516 175.900 0.347 0.000 1.055 176 Y CA -0.709 57.578 58.100 0.312 0.000 1.020 176 Y CB 1.880 40.454 38.460 0.190 0.000 1.301 176 Y HN 0.464 nan 8.280 nan 0.000 0.453 177 H N 2.333 121.708 119.070 0.507 0.000 2.547 177 H HA 0.734 5.290 4.556 0.000 0.000 0.342 177 H C -1.811 173.776 175.328 0.433 0.000 1.048 177 H CA -0.918 55.367 56.048 0.395 0.000 1.204 177 H CB 1.394 31.389 29.762 0.389 0.000 1.493 177 H HN 0.498 nan 8.280 nan 0.000 0.511 178 V N 5.396 125.527 119.914 0.360 0.000 2.357 178 V HA 0.232 4.352 4.120 0.000 0.000 0.284 178 V C 0.371 176.559 176.094 0.157 0.000 1.018 178 V CA -0.519 61.943 62.300 0.271 0.000 0.841 178 V CB 1.231 33.258 31.823 0.340 0.000 0.991 178 V HN 0.899 nan 8.190 nan 0.000 0.437 179 T N -0.065 114.509 114.554 0.032 0.000 2.942 179 T HA 0.411 4.761 4.350 0.000 0.000 0.289 179 T C 0.828 175.434 174.700 -0.156 0.000 1.044 179 T CA -0.501 61.566 62.100 -0.055 0.000 1.023 179 T CB 2.013 70.739 68.868 -0.237 0.000 1.123 179 T HN 0.641 nan 8.240 nan 0.000 0.512 180 E N 0.258 119.970 120.200 -0.814 0.000 2.273 180 E HA -0.156 4.194 4.350 0.000 0.000 0.198 180 E C -0.072 176.475 176.600 -0.089 0.000 1.002 180 E CA 1.110 57.136 56.400 -0.623 0.000 0.828 180 E CB 0.077 29.253 29.700 -0.874 0.000 0.747 180 E HN 0.620 nan 8.360 nan 0.000 0.491 184 W N -0.343 120.932 121.300 -0.042 0.000 2.359 184 W HA 0.788 5.448 4.660 0.000 0.000 0.344 184 W C -1.131 175.441 176.519 0.088 0.000 1.170 184 W CA -1.281 56.115 57.345 0.084 0.000 1.296 184 W CB 0.717 30.290 29.460 0.189 0.000 1.197 184 W HN 0.350 nan 8.180 nan 0.000 0.618 185 I N 2.728 123.621 120.570 0.538 0.000 2.447 185 I HA 0.106 4.276 4.170 0.000 0.000 0.287 185 I C -0.748 175.608 176.117 0.399 0.000 1.023 185 I CA -1.111 60.397 61.300 0.346 0.000 1.083 185 I CB 1.337 39.421 38.000 0.140 0.000 1.245 185 I HN 0.310 nan 8.210 nan 0.000 0.434 186 Y N 5.834 126.239 120.300 0.175 0.000 2.511 186 Y HA 0.121 4.671 4.550 0.000 0.000 0.332 186 Y C 0.509 176.195 175.900 -0.356 0.000 1.177 186 Y CA 0.270 58.192 58.100 -0.297 0.000 1.422 186 Y CB 0.277 38.600 38.460 -0.229 0.000 1.271 186 Y HN 0.477 nan 8.280 nan 0.000 0.550 187 H N 4.844 123.524 119.070 -0.650 0.000 2.467 187 H HA 0.299 4.855 4.556 0.000 0.000 0.275 187 H C 0.808 175.744 175.328 -0.653 0.000 1.131 187 H CA 0.437 56.206 56.048 -0.464 0.000 0.989 187 H CB -0.045 29.638 29.762 -0.132 0.000 1.696 187 H HN 0.974 nan 8.280 nan 0.000 0.574 188 G N 1.678 109.571 108.800 -1.513 0.000 2.829 188 G HA2 -0.258 3.702 3.960 0.000 0.000 0.628 188 G HA3 -0.258 3.702 3.960 0.000 0.000 0.628 188 G C -0.463 174.028 174.900 -0.681 0.000 1.412 188 G CA -0.511 43.941 45.100 -1.080 0.000 0.864 188 G HN 0.460 nan 8.290 nan 0.000 0.544 189 N N 0.526 118.930 118.700 -0.492 0.000 2.417 189 N HA 0.369 5.109 4.740 0.000 0.000 0.274 189 N C -0.860 174.339 175.510 -0.518 0.000 0.987 189 N CA -0.509 52.369 53.050 -0.287 0.000 0.912 189 N CB 0.540 39.011 38.487 -0.026 0.000 1.177 189 N HN 0.582 nan 8.380 nan 0.000 0.490 190 H N 2.018 121.095 119.070 0.012 0.000 2.638 190 H HA 0.097 4.653 4.556 0.000 0.000 0.303 190 H C -0.799 174.537 175.328 0.012 0.000 1.034 190 H CA -0.584 55.469 56.048 0.008 0.000 1.225 190 H CB 0.867 30.628 29.762 -0.001 0.000 1.394 190 H HN 0.641 nan 8.280 nan 0.000 0.477 191 D N 2.845 123.291 120.400 0.076 0.000 2.451 191 D HA -0.051 4.589 4.640 0.000 0.000 0.254 191 D C 1.139 177.471 176.300 0.054 0.000 1.204 191 D CA -0.112 53.918 54.000 0.051 0.000 0.896 191 D CB 1.068 41.892 40.800 0.040 0.000 1.136 191 D HN 0.191 nan 8.370 nan 0.000 0.499 192 V N 4.368 124.295 119.914 0.021 0.000 2.469 192 V HA -0.173 3.947 4.120 0.000 0.000 0.251 192 V C 2.367 178.437 176.094 -0.039 0.000 1.064 192 V CA 2.047 64.339 62.300 -0.013 0.000 1.066 192 V CB -0.950 30.840 31.823 -0.055 0.000 0.667 192 V HN 0.837 nan 8.190 nan 0.000 0.461 193 G N 0.208 108.992 108.800 -0.026 0.000 2.545 193 G HA2 -0.279 3.681 3.960 0.000 0.000 0.217 193 G HA3 -0.279 3.681 3.960 0.000 0.000 0.217 193 G C 1.447 176.392 174.900 0.074 0.000 1.218 193 G CA 1.132 46.226 45.100 -0.010 0.000 0.787 193 G HN 0.582 nan 8.290 nan 0.000 0.571 194 E N -0.206 120.068 120.200 0.124 0.000 2.107 194 E HA 0.006 4.356 4.350 0.000 0.000 0.191 194 E C 2.347 179.038 176.600 0.152 0.000 0.982 194 E CA 0.367 56.881 56.400 0.189 0.000 0.809 194 E CB -0.163 29.624 29.700 0.144 0.000 0.756 194 E HN 0.298 nan 8.360 nan 0.000 0.459 195 L N 0.597 121.876 121.223 0.094 0.000 2.079 195 L HA -0.146 4.194 4.340 0.000 0.000 0.210 195 L C 1.972 178.849 176.870 0.010 0.000 1.081 195 L CA 1.542 56.419 54.840 0.062 0.000 0.752 195 L CB -0.519 41.569 42.059 0.049 0.000 0.896 195 L HN 0.099 nan 8.230 nan 0.000 0.433 196 F N -0.965 118.849 119.950 -0.226 0.000 2.069 196 F HA -0.268 4.259 4.527 0.000 0.000 0.298 196 F C 1.936 177.550 175.800 -0.310 0.000 1.113 196 F CA 2.049 59.780 58.000 -0.447 0.000 1.214 196 F CB -0.543 37.972 39.000 -0.808 0.000 0.978 196 F HN 0.128 nan 8.300 nan 0.000 0.474 197 W N 0.869 122.147 121.300 -0.037 0.000 2.355 197 W HA -0.158 4.502 4.660 0.000 0.000 0.309 197 W C 2.662 179.115 176.519 -0.111 0.000 1.206 197 W CA 1.207 58.498 57.345 -0.090 0.000 1.284 197 W CB -0.531 28.952 29.460 0.039 0.000 1.145 197 W HN -0.063 nan 8.180 nan 0.000 0.502 198 K N 0.731 121.236 120.400 0.176 0.000 1.978 198 K HA -0.227 4.093 4.320 0.000 0.000 0.214 198 K C 1.774 178.401 176.600 0.044 0.000 1.049 198 K CA 2.256 58.602 56.287 0.100 0.000 0.939 198 K CB -0.718 31.838 32.500 0.093 0.000 0.721 198 K HN -0.016 nan 8.250 nan 0.000 0.441 199 V N 2.152 122.072 119.914 0.010 0.000 2.324 199 V HA -0.287 3.833 4.120 0.000 0.000 0.250 199 V C 2.581 178.669 176.094 -0.009 0.000 1.060 199 V CA 2.181 64.498 62.300 0.027 0.000 1.042 199 V CB -0.584 31.258 31.823 0.030 0.000 0.650 199 V HN 0.459 nan 8.190 nan 0.000 0.450 200 K N -0.091 120.237 120.400 -0.119 0.000 2.009 200 K HA -0.271 4.049 4.320 0.000 0.000 0.210 200 K C 2.278 178.877 176.600 -0.001 0.000 1.049 200 K CA 2.219 58.451 56.287 -0.091 0.000 0.929 200 K CB -0.152 32.210 32.500 -0.230 0.000 0.714 200 K HN 0.625 nan 8.250 nan 0.000 0.440 201 E N 0.731 120.948 120.200 0.028 0.000 2.007 201 E HA -0.206 4.144 4.350 0.000 0.000 0.194 201 E C 1.542 178.150 176.600 0.013 0.000 0.999 201 E CA 1.531 57.950 56.400 0.031 0.000 0.811 201 E CB 0.004 29.728 29.700 0.040 0.000 0.762 201 E HN 0.325 nan 8.360 nan 0.000 0.450 202 E N -0.233 119.976 120.200 0.013 0.000 2.501 202 E HA -0.192 4.158 4.350 0.000 0.000 0.203 202 E C 1.488 178.080 176.600 -0.013 0.000 1.072 202 E CA 0.801 57.200 56.400 -0.002 0.000 0.885 202 E CB 0.091 29.792 29.700 0.001 0.000 0.813 202 E HN 0.345 nan 8.360 nan 0.000 0.556 203 E N -1.554 118.643 120.200 -0.005 0.000 2.467 203 E HA 0.061 4.411 4.350 0.000 0.000 0.213 203 E C 1.145 177.727 176.600 -0.030 0.000 0.823 203 E CA 0.656 57.047 56.400 -0.015 0.000 1.233 203 E CB 0.702 30.410 29.700 0.013 0.000 1.233 203 E HN 0.162 nan 8.360 nan 0.000 0.585 204 G N 1.475 110.261 108.800 -0.023 0.000 2.176 204 G HA2 -0.328 3.632 3.960 0.000 0.000 0.253 204 G HA3 -0.328 3.632 3.960 0.000 0.000 0.253 204 G C 0.390 175.262 174.900 -0.046 0.000 0.979 204 G CA 0.624 45.710 45.100 -0.024 0.000 0.641 204 G HN 0.518 nan 8.290 nan 0.000 0.530 205 S N -0.764 114.879 115.700 -0.094 0.000 2.655 205 S HA 0.660 5.130 4.470 0.000 0.000 0.265 205 S C 0.641 175.154 174.600 -0.145 0.000 1.240 205 S CA 0.322 58.389 58.200 -0.221 0.000 0.986 205 S CB 0.667 63.611 63.200 -0.427 0.000 0.985 205 S HN 1.293 nan 8.310 nan 0.000 0.562 206 F N -0.558 119.341 119.950 -0.086 0.000 3.071 206 F HA -0.177 4.350 4.527 0.000 0.000 0.295 206 F C 1.151 176.948 175.800 -0.006 0.000 0.919 206 F CA 0.463 58.418 58.000 -0.075 0.000 1.050 206 F CB -2.693 36.139 39.000 -0.281 0.000 1.040 206 F HN 0.796 nan 8.300 nan 0.000 0.692 207 N N 0.810 119.574 118.700 0.106 0.000 2.223 207 N HA -0.204 4.536 4.740 0.000 0.000 0.185 207 N C 1.693 177.284 175.510 0.136 0.000 1.016 207 N CA 1.756 54.866 53.050 0.100 0.000 0.863 207 N CB -0.174 38.343 38.487 0.050 0.000 0.983 207 N HN 0.470 nan 8.380 nan 0.000 0.429 208 N N -0.494 118.300 118.700 0.157 0.000 2.223 208 N HA -0.089 4.651 4.740 0.000 0.000 0.185 208 N C -0.589 175.034 175.510 0.189 0.000 1.016 208 N CA 0.488 53.633 53.050 0.158 0.000 0.863 208 N CB 0.035 38.621 38.487 0.165 0.000 0.983 208 N HN -0.015 nan 8.380 nan 0.000 0.429 209 V N 1.693 121.760 119.914 0.256 0.000 2.555 209 V HA 0.147 4.267 4.120 0.000 0.000 0.286 209 V C 0.475 176.742 176.094 0.288 0.000 1.044 209 V CA -0.404 62.064 62.300 0.280 0.000 1.026 209 V CB 0.993 33.034 31.823 0.363 0.000 0.981 209 V HN 0.097 nan 8.190 nan 0.000 0.480 210 I N 4.328 125.054 120.570 0.259 0.000 2.352 210 I HA 0.554 4.724 4.170 0.000 0.000 0.290 210 I C 0.897 177.189 176.117 0.292 0.000 1.036 210 I CA 0.770 62.201 61.300 0.217 0.000 1.336 210 I CB 0.929 39.011 38.000 0.136 0.000 1.407 210 I HN 0.786 nan 8.210 nan 0.000 0.497 211 G N 0.000 108.931 108.800 0.218 0.000 5.446 211 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 211 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 211 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 211 G HN 0.000 nan 8.290 nan 0.000 0.925