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 3mst_1_A DATA FIRST_RESID -7 DATA SEQUENCE HENLYFQGXD VGXPFSGPVS FPLLVIEEEL PFRIHNICSE TGKFDVVLDS DATA SEQUENCE ITNXPKYGLK IFAGVRIDXY SILGDESSGR IYTLRKGTLA DFNARILAYY DATA SEQUENCE DKAQVINADG DTCIKXANEG YSALVGNEIS IGKSFRNRXK ELGLDLPSCA DATA SEQUENCE XASTRRIDEV IEAYEQGIDF IKNNHERAAE IISKKSGYYS EEVXKKIIGI DATA SEQUENCE YGHEVTKKRA ELVGSRELYS RVVPELNDIE IIG 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 -7 H HA 0.000 nan 4.556 nan 0.000 0.296 -7 H C 0.000 175.340 175.328 0.020 0.000 0.993 -7 H CA 0.000 56.050 56.048 0.003 0.000 1.023 -7 H CB 0.000 29.749 29.762 -0.021 0.000 1.292 -6 E N 0.704 120.961 120.200 0.095 0.000 2.208 -6 E HA -0.115 4.239 4.350 0.007 0.000 0.193 -6 E C 1.592 178.281 176.600 0.149 0.000 0.988 -6 E CA 0.865 57.346 56.400 0.135 0.000 0.828 -6 E CB -0.091 29.670 29.700 0.102 0.000 0.763 -6 E HN 0.212 nan 8.360 nan 0.000 0.478 -5 N N 0.055 118.817 118.700 0.103 0.000 2.635 -5 N HA 0.013 4.757 4.740 0.007 0.000 0.191 -5 N C 1.488 177.013 175.510 0.025 0.000 1.155 -5 N CA 0.265 53.367 53.050 0.086 0.000 0.927 -5 N CB -0.199 38.330 38.487 0.071 0.000 0.976 -5 N HN 0.474 nan 8.380 nan 0.000 0.448 -4 L N -0.756 120.469 121.223 0.004 0.000 2.191 -4 L HA -0.111 4.233 4.340 0.007 0.000 0.212 -4 L C 0.161 176.855 176.870 -0.292 0.000 1.103 -4 L CA 0.709 55.453 54.840 -0.160 0.000 0.769 -4 L CB -0.246 41.701 42.059 -0.186 0.000 0.908 -4 L HN 0.105 nan 8.230 nan 0.000 0.438 -3 Y N -1.043 119.226 120.300 -0.051 0.000 2.319 -3 Y HA 0.154 4.708 4.550 0.006 0.000 0.328 -3 Y C 0.233 176.161 175.900 0.047 0.000 1.133 -3 Y CA -0.889 57.210 58.100 -0.003 0.000 1.265 -3 Y CB 0.272 38.776 38.460 0.073 0.000 1.218 -3 Y HN -0.199 nan 8.280 nan 0.000 0.508 -2 F N 1.251 121.356 119.950 0.258 0.000 2.557 -2 F HA 0.029 4.560 4.527 0.007 0.000 0.384 -2 F C 0.677 176.588 175.800 0.184 0.000 1.057 -2 F CA 0.075 58.188 58.000 0.189 0.000 1.169 -2 F CB 0.246 39.356 39.000 0.185 0.000 1.070 -2 F HN 0.344 nan 8.300 nan 0.000 0.554 -1 Q N 3.911 123.908 119.800 0.328 0.000 2.311 -1 Q HA 0.488 4.832 4.340 0.007 0.000 0.272 -1 Q C 0.523 176.633 176.000 0.183 0.000 1.012 -1 Q CA -0.183 55.752 55.803 0.219 0.000 0.891 -1 Q CB 0.537 29.369 28.738 0.156 0.000 1.201 -1 Q HN 1.432 nan 8.270 nan 0.000 0.391 3 V N 1.597 121.683 119.914 0.286 0.000 2.384 3 V HA 0.751 4.875 4.120 0.007 0.000 0.287 3 V C 0.983 177.023 176.094 -0.090 0.000 1.020 3 V CA -0.403 61.952 62.300 0.092 0.000 0.850 3 V CB 1.610 33.479 31.823 0.077 0.000 0.987 3 V HN 0.571 nan 8.190 nan 0.000 0.436 7 F N 1.164 121.148 119.950 0.057 0.000 2.502 7 F HA -0.088 4.443 4.527 0.007 0.000 0.298 7 F C 2.321 178.264 175.800 0.237 0.000 1.111 7 F CA 1.273 59.352 58.000 0.131 0.000 1.445 7 F CB -0.537 38.526 39.000 0.105 0.000 1.081 7 F HN 0.397 nan 8.300 nan 0.000 0.558 8 S N -1.338 114.545 115.700 0.305 0.000 2.558 8 S HA 0.233 4.707 4.470 0.007 0.000 0.217 8 S C 1.255 175.948 174.600 0.153 0.000 0.975 8 S CA 0.103 58.420 58.200 0.194 0.000 0.912 8 S CB -0.514 62.525 63.200 -0.268 0.000 0.776 8 S HN 0.150 nan 8.310 nan 0.000 0.526 9 G N 2.101 110.931 108.800 0.050 0.000 2.338 9 G HA2 0.516 4.480 3.960 0.007 0.000 0.298 9 G HA3 0.516 4.480 3.960 0.007 0.000 0.298 9 G C -2.076 172.476 174.900 -0.580 0.000 1.140 9 G CA -1.769 43.239 45.100 -0.153 0.000 0.860 9 G HN 0.057 nan 8.290 nan 0.000 0.470 10 P HA -0.129 nan 4.420 nan 0.000 0.221 10 P C 2.015 178.786 177.300 -0.883 0.000 1.145 10 P CA 0.100 62.091 63.100 -1.848 0.000 0.795 10 P CB 0.328 31.179 31.700 -1.415 0.000 0.775 11 V N 0.501 120.169 119.914 -0.409 0.000 2.568 11 V HA -0.245 3.879 4.120 0.007 0.000 0.253 11 V C 2.164 178.278 176.094 0.033 0.000 1.072 11 V CA 2.643 64.901 62.300 -0.069 0.000 1.084 11 V CB -1.144 30.645 31.823 -0.056 0.000 0.676 11 V HN 0.281 nan 8.190 nan 0.000 0.469 12 S N -1.049 114.594 115.700 -0.095 0.000 2.489 12 S HA -0.066 4.408 4.470 0.007 0.000 0.228 12 S C 1.827 176.444 174.600 0.027 0.000 0.995 12 S CA 0.787 59.001 58.200 0.023 0.000 0.934 12 S CB -0.532 62.713 63.200 0.074 0.000 0.771 12 S HN 0.511 nan 8.310 nan 0.000 0.522 13 F N 2.718 122.545 119.950 -0.205 0.000 2.171 13 F HA 0.177 4.708 4.527 0.006 0.000 0.300 13 F C -0.655 174.900 175.800 -0.408 0.000 1.090 13 F CA -0.252 57.568 58.000 -0.300 0.000 1.293 13 F CB -2.374 36.450 39.000 -0.293 0.000 1.013 13 F HN 0.248 nan 8.300 nan 0.000 0.486 14 P HA -0.126 nan 4.420 nan 0.000 0.218 14 P C 1.956 179.016 177.300 -0.401 0.000 1.149 14 P CA 1.357 64.113 63.100 -0.574 0.000 0.817 14 P CB -0.040 30.944 31.700 -1.194 0.000 0.785 15 L N -2.015 119.033 121.223 -0.291 0.000 2.209 15 L HA -0.013 4.331 4.340 0.007 0.000 0.207 15 L C 2.305 179.036 176.870 -0.231 0.000 1.094 15 L CA 0.623 55.366 54.840 -0.162 0.000 0.790 15 L CB -0.721 41.351 42.059 0.023 0.000 0.932 15 L HN -0.049 nan 8.230 nan 0.000 0.447 16 L N -0.009 121.050 121.223 -0.273 0.000 2.046 16 L HA -0.184 4.160 4.340 0.007 0.000 0.208 16 L C 2.658 179.336 176.870 -0.319 0.000 1.077 16 L CA 1.388 56.021 54.840 -0.346 0.000 0.747 16 L CB -0.704 41.141 42.059 -0.358 0.000 0.896 16 L HN 0.260 nan 8.230 nan 0.000 0.432 17 V N -1.433 118.282 119.914 -0.332 0.000 2.667 17 V HA -0.136 3.988 4.120 0.007 0.000 0.252 17 V C 1.728 177.440 176.094 -0.636 0.000 1.065 17 V CA 1.501 63.527 62.300 -0.457 0.000 1.083 17 V CB -0.644 30.929 31.823 -0.415 0.000 0.692 17 V HN 0.563 nan 8.190 nan 0.000 0.468 18 I N -2.293 117.986 120.570 -0.485 0.000 3.856 18 I HA 0.400 4.574 4.170 0.007 0.000 0.330 18 I C 1.703 177.650 176.117 -0.283 0.000 1.546 18 I CA 0.087 61.138 61.300 -0.415 0.000 1.132 18 I CB -0.047 37.748 38.000 -0.342 0.000 1.157 18 I HN 0.245 nan 8.210 nan 0.000 0.440 19 E N 2.305 122.348 120.200 -0.262 0.000 2.086 19 E HA -0.291 4.063 4.350 0.007 0.000 0.200 19 E C 1.445 177.953 176.600 -0.154 0.000 1.012 19 E CA 2.359 58.636 56.400 -0.206 0.000 0.812 19 E CB 0.137 29.727 29.700 -0.183 0.000 0.743 19 E HN 0.645 nan 8.360 nan 0.000 0.453 20 E N 0.049 120.166 120.200 -0.138 0.000 2.409 20 E HA -0.131 4.223 4.350 0.007 0.000 0.198 20 E C 1.041 177.581 176.600 -0.101 0.000 1.024 20 E CA 0.905 57.253 56.400 -0.087 0.000 0.861 20 E CB 0.141 29.791 29.700 -0.083 0.000 0.788 20 E HN 0.295 nan 8.360 nan 0.000 0.521 21 E N -0.499 119.616 120.200 -0.141 0.000 2.498 21 E HA 0.176 4.530 4.350 0.007 0.000 0.203 21 E C -0.279 176.218 176.600 -0.173 0.000 1.013 21 E CA -0.085 56.230 56.400 -0.140 0.000 0.927 21 E CB 0.379 30.005 29.700 -0.124 0.000 1.012 21 E HN 0.152 nan 8.360 nan 0.000 0.482 22 L N 2.368 123.457 121.223 -0.225 0.000 2.417 22 L HA 0.221 4.565 4.340 0.007 0.000 0.268 22 L C -1.380 175.319 176.870 -0.285 0.000 1.158 22 L CA -1.309 53.309 54.840 -0.369 0.000 0.819 22 L CB 0.729 42.377 42.059 -0.685 0.000 1.112 22 L HN -0.045 nan 8.230 nan 0.000 0.458 23 P HA 0.058 nan 4.420 nan 0.000 0.257 23 P C -0.664 176.805 177.300 0.283 0.000 1.281 23 P CA 0.312 63.360 63.100 -0.087 0.000 0.826 23 P CB -0.005 31.726 31.700 0.053 0.000 1.237 24 F N -1.727 118.469 119.950 0.410 0.000 2.620 24 F HA 0.656 5.187 4.527 0.006 0.000 0.320 24 F C -0.049 175.941 175.800 0.317 0.000 1.069 24 F CA -2.003 56.265 58.000 0.448 0.000 0.953 24 F CB 0.947 40.139 39.000 0.320 0.000 1.322 24 F HN -0.437 nan 8.300 nan 0.000 0.479 25 R N 2.146 122.839 120.500 0.322 0.000 2.410 25 R HA 0.688 5.032 4.340 0.007 0.000 0.288 25 R C -0.472 175.862 176.300 0.057 0.000 1.051 25 R CA -0.747 55.322 56.100 -0.052 0.000 1.021 25 R CB 1.522 31.710 30.300 -0.186 0.000 1.032 25 R HN 0.879 nan 8.270 nan 0.000 0.481 26 I N -1.407 119.075 120.570 -0.148 0.000 2.693 26 I HA 0.528 4.702 4.170 0.007 0.000 0.303 26 I C -0.600 175.294 176.117 -0.372 0.000 1.025 26 I CA -0.893 60.364 61.300 -0.072 0.000 1.086 26 I CB 2.180 40.237 38.000 0.095 0.000 1.268 26 I HN 0.454 nan 8.210 nan 0.000 0.440 27 H N 2.576 121.686 119.070 0.067 0.000 2.865 27 H HA 0.296 4.856 4.556 0.006 0.000 0.362 27 H C -1.330 173.812 175.328 -0.311 0.000 1.114 27 H CA -0.759 55.225 56.048 -0.106 0.000 1.208 27 H CB 2.070 31.739 29.762 -0.156 0.000 1.727 27 H HN 0.607 nan 8.280 nan 0.000 0.534 28 N N 2.889 121.254 118.700 -0.558 0.000 2.437 28 N HA 0.106 4.850 4.740 0.007 0.000 0.243 28 N C 0.957 176.269 175.510 -0.330 0.000 1.041 28 N CA -0.176 52.330 53.050 -0.907 0.000 0.940 28 N CB 0.184 37.746 38.487 -1.542 0.000 1.133 28 N HN 0.569 nan 8.380 nan 0.000 0.506 29 I N 1.467 121.927 120.570 -0.182 0.000 2.423 29 I HA -0.332 3.842 4.170 0.007 0.000 0.254 29 I C 1.716 177.836 176.117 0.005 0.000 1.151 29 I CA 0.796 62.087 61.300 -0.015 0.000 1.421 29 I CB -0.032 37.991 38.000 0.037 0.000 1.079 29 I HN 0.565 nan 8.210 nan 0.000 0.431 30 C N -0.075 119.197 119.300 -0.045 0.000 2.432 30 C HA -0.058 4.406 4.460 0.007 0.000 0.282 30 C C 2.719 177.700 174.990 -0.015 0.000 1.388 30 C CA 1.208 60.220 59.018 -0.011 0.000 1.777 30 C CB -1.215 26.526 27.740 0.002 0.000 1.882 30 C HN 0.679 nan 8.230 nan 0.000 0.520 31 S N -1.486 114.181 115.700 -0.055 0.000 2.604 31 S HA 0.212 4.686 4.470 0.007 0.000 0.235 31 S C -0.055 174.542 174.600 -0.006 0.000 1.043 31 S CA -0.176 58.003 58.200 -0.035 0.000 0.997 31 S CB 0.093 63.252 63.200 -0.067 0.000 0.956 31 S HN 0.647 nan 8.310 nan 0.000 0.535 32 E N 1.308 121.520 120.200 0.019 0.000 2.248 32 E HA 0.474 4.828 4.350 0.007 0.000 0.267 32 E C -1.439 175.233 176.600 0.119 0.000 0.877 32 E CA -0.507 55.938 56.400 0.076 0.000 0.759 32 E CB 2.146 31.936 29.700 0.150 0.000 1.182 32 E HN 0.102 nan 8.360 nan 0.000 0.418 33 T N 1.458 116.061 114.554 0.082 0.000 2.779 33 T HA 0.692 5.046 4.350 0.007 0.000 0.280 33 T C -0.136 174.567 174.700 0.006 0.000 0.987 33 T CA -0.640 61.510 62.100 0.083 0.000 0.966 33 T CB 1.461 70.357 68.868 0.046 0.000 0.933 33 T HN 0.665 nan 8.240 nan 0.000 0.442 34 G N 2.138 110.910 108.800 -0.047 0.000 2.488 34 G HA2 0.543 4.507 3.960 0.007 0.000 0.301 34 G HA3 0.543 4.507 3.960 0.007 0.000 0.301 34 G C -1.895 172.668 174.900 -0.562 0.000 1.339 34 G CA -0.865 44.021 45.100 -0.356 0.000 0.803 34 G HN 0.393 nan 8.290 nan 0.000 0.482 35 K N -0.062 119.925 120.400 -0.688 0.000 2.159 35 K HA 0.693 5.017 4.320 0.007 0.000 0.266 35 K C -1.413 174.635 176.600 -0.920 0.000 0.975 35 K CA -0.276 55.692 56.287 -0.531 0.000 0.865 35 K CB 1.576 33.925 32.500 -0.250 0.000 1.087 35 K HN 0.304 nan 8.250 nan 0.000 0.446 36 F N 0.166 120.098 119.950 -0.031 0.000 2.593 36 F HA 0.252 4.783 4.527 0.007 0.000 0.320 36 F C 1.430 177.218 175.800 -0.020 0.000 1.060 36 F CA -0.899 57.077 58.000 -0.040 0.000 0.940 36 F CB 1.263 40.236 39.000 -0.045 0.000 1.268 36 F HN 0.439 nan 8.300 nan 0.000 0.475 37 D N 0.386 120.900 120.400 0.189 0.000 2.144 37 D HA -0.000 4.644 4.640 0.007 0.000 0.200 37 D C 0.114 176.464 176.300 0.084 0.000 0.978 37 D CA 1.628 55.687 54.000 0.099 0.000 0.833 37 D CB 0.395 41.240 40.800 0.074 0.000 0.961 37 D HN 0.044 nan 8.370 nan 0.000 0.470 38 V N 0.695 120.667 119.914 0.097 0.000 2.841 38 V HA 0.408 4.532 4.120 0.007 0.000 0.310 38 V C -0.416 175.675 176.094 -0.005 0.000 1.090 38 V CA -0.922 61.413 62.300 0.058 0.000 0.930 38 V CB 2.996 34.831 31.823 0.019 0.000 1.014 38 V HN -0.188 nan 8.190 nan 0.000 0.425 39 V N 5.496 125.357 119.914 -0.088 0.000 2.789 39 V HA 0.732 4.856 4.120 0.007 0.000 0.311 39 V C -1.564 174.393 176.094 -0.229 0.000 1.073 39 V CA -0.488 61.660 62.300 -0.253 0.000 0.921 39 V CB 1.969 33.454 31.823 -0.564 0.000 1.009 39 V HN 0.722 nan 8.190 nan 0.000 0.426 40 L N 6.107 127.205 121.223 -0.208 0.000 2.356 40 L HA 0.840 5.184 4.340 0.007 0.000 0.277 40 L C -0.415 176.378 176.870 -0.128 0.000 0.996 40 L CA 0.225 54.965 54.840 -0.166 0.000 0.822 40 L CB 1.690 43.692 42.059 -0.095 0.000 1.256 40 L HN 0.773 nan 8.230 nan 0.000 0.413 41 D N -0.156 120.185 120.400 -0.099 0.000 2.738 41 D HA 0.177 4.821 4.640 0.007 0.000 0.308 41 D C -0.944 175.333 176.300 -0.038 0.000 1.311 41 D CA -0.437 53.547 54.000 -0.027 0.000 0.799 41 D CB 1.917 42.765 40.800 0.079 0.000 1.332 41 D HN 0.283 nan 8.370 nan 0.000 0.441 42 S N 0.315 116.006 115.700 -0.016 0.000 2.558 42 S HA 0.022 4.496 4.470 0.007 0.000 0.291 42 S C 1.789 176.337 174.600 -0.087 0.000 1.306 42 S CA -0.109 58.055 58.200 -0.060 0.000 1.056 42 S CB 0.024 63.210 63.200 -0.023 0.000 0.836 42 S HN 0.422 nan 8.310 nan 0.000 0.504 43 I N 3.891 124.348 120.570 -0.188 0.000 2.361 43 I HA -0.174 4.000 4.170 0.007 0.000 0.251 43 I C 2.266 178.274 176.117 -0.182 0.000 1.133 43 I CA 1.920 63.108 61.300 -0.186 0.000 1.413 43 I CB -0.442 37.419 38.000 -0.230 0.000 1.073 43 I HN 0.963 nan 8.210 nan 0.000 0.424 44 T N -1.173 113.230 114.554 -0.251 0.000 3.007 44 T HA -0.017 4.337 4.350 0.007 0.000 0.270 44 T C 1.034 175.664 174.700 -0.117 0.000 1.107 44 T CA 0.348 62.301 62.100 -0.246 0.000 1.118 44 T CB -0.462 68.234 68.868 -0.287 0.000 0.889 44 T HN 0.218 nan 8.240 nan 0.000 0.506 48 K N -0.386 119.815 120.400 -0.333 0.000 2.211 48 K HA -0.037 4.287 4.320 0.007 0.000 0.203 48 K C 1.022 177.369 176.600 -0.421 0.000 1.050 48 K CA 1.266 57.271 56.287 -0.469 0.000 0.945 48 K CB -0.175 31.861 32.500 -0.773 0.000 0.732 48 K HN 0.316 nan 8.250 nan 0.000 0.451 49 Y N -0.722 119.589 120.300 0.018 0.000 2.507 49 Y HA 0.220 4.774 4.550 0.007 0.000 0.263 49 Y C 1.545 177.457 175.900 0.021 0.000 1.093 49 Y CA 0.079 58.197 58.100 0.030 0.000 1.285 49 Y CB 0.193 38.680 38.460 0.046 0.000 1.115 49 Y HN 0.149 nan 8.280 nan 0.000 0.533 50 G N 1.027 109.894 108.800 0.112 0.000 2.179 50 G HA2 -0.287 3.677 3.960 0.007 0.000 0.257 50 G HA3 -0.287 3.677 3.960 0.007 0.000 0.257 50 G C -0.033 174.917 174.900 0.084 0.000 1.010 50 G CA 0.489 45.632 45.100 0.071 0.000 0.736 50 G HN 0.275 nan 8.290 nan 0.000 0.513 51 L N -1.313 119.980 121.223 0.117 0.000 2.397 51 L HA 0.646 4.990 4.340 0.007 0.000 0.266 51 L C 0.709 177.628 176.870 0.081 0.000 1.040 51 L CA -1.129 53.770 54.840 0.099 0.000 0.800 51 L CB 1.039 43.166 42.059 0.114 0.000 1.324 51 L HN -0.028 nan 8.230 nan 0.000 0.469 52 K N 1.197 121.649 120.400 0.087 0.000 2.235 52 K HA 0.490 4.814 4.320 0.007 0.000 0.266 52 K C -0.934 175.728 176.600 0.103 0.000 0.980 52 K CA -0.487 55.849 56.287 0.081 0.000 0.849 52 K CB 1.703 34.250 32.500 0.078 0.000 1.098 52 K HN 0.353 nan 8.250 nan 0.000 0.445 53 I N 4.571 125.166 120.570 0.043 0.000 2.598 53 I HA -0.051 4.123 4.170 0.007 0.000 0.284 53 I C 0.775 176.912 176.117 0.034 0.000 1.140 53 I CA 0.204 61.485 61.300 -0.031 0.000 1.420 53 I CB 0.044 38.008 38.000 -0.059 0.000 1.387 53 I HN 0.700 nan 8.210 nan 0.000 0.553 54 F N 4.376 124.298 119.950 -0.048 0.000 2.746 54 F HA 0.763 5.293 4.527 0.005 0.000 0.313 54 F C 0.427 176.192 175.800 -0.058 0.000 1.095 54 F CA -0.401 57.569 58.000 -0.050 0.000 1.224 54 F CB 0.099 39.065 39.000 -0.057 0.000 1.060 54 F HN 0.322 nan 8.300 nan 0.000 0.584 55 A N 0.299 122.876 122.820 -0.404 0.000 2.612 55 A HA 0.751 5.075 4.320 0.007 0.000 0.293 55 A C -0.725 176.677 177.584 -0.304 0.000 1.075 55 A CA -0.330 51.544 52.037 -0.272 0.000 0.680 55 A CB 0.697 19.536 19.000 -0.269 0.000 1.279 55 A HN 0.559 nan 8.150 nan 0.000 0.411 56 G N -0.774 107.912 108.800 -0.190 0.000 2.537 56 G HA2 0.665 4.629 3.960 0.007 0.000 0.308 56 G HA3 0.665 4.629 3.960 0.007 0.000 0.308 56 G C -1.402 173.411 174.900 -0.146 0.000 1.237 56 G CA -0.648 44.357 45.100 -0.159 0.000 0.968 56 G HN 1.320 nan 8.290 nan 0.000 0.481 57 V N 0.696 120.538 119.914 -0.120 0.000 2.577 57 V HA 0.482 4.606 4.120 0.007 0.000 0.303 57 V C -0.097 175.990 176.094 -0.012 0.000 1.042 57 V CA -0.978 61.286 62.300 -0.060 0.000 0.872 57 V CB 1.676 33.463 31.823 -0.059 0.000 0.998 57 V HN 0.740 nan 8.190 nan 0.000 0.423 58 R N 4.429 124.943 120.500 0.023 0.000 2.308 58 R HA 0.749 5.093 4.340 0.007 0.000 0.305 58 R C -1.025 175.274 176.300 -0.002 0.000 1.053 58 R CA -0.233 55.886 56.100 0.031 0.000 0.957 58 R CB 1.036 31.362 30.300 0.044 0.000 1.022 58 R HN 0.641 nan 8.270 nan 0.000 0.461 59 I N 1.393 121.945 120.570 -0.031 0.000 2.571 59 I HA 0.186 4.360 4.170 0.007 0.000 0.289 59 I C -0.579 175.536 176.117 -0.004 0.000 1.115 59 I CA -0.936 60.280 61.300 -0.141 0.000 1.045 59 I CB 2.150 39.935 38.000 -0.358 0.000 1.238 59 I HN 0.488 nan 8.210 nan 0.000 0.424 63 S N 2.075 117.931 115.700 0.260 0.000 2.526 63 S HA 0.743 5.217 4.470 0.007 0.000 0.293 63 S C -0.947 173.766 174.600 0.189 0.000 1.092 63 S CA -0.697 57.621 58.200 0.197 0.000 0.980 63 S CB 1.097 64.374 63.200 0.127 0.000 1.048 63 S HN 0.436 nan 8.310 nan 0.000 0.483 64 I N 3.530 124.211 120.570 0.186 0.000 2.331 64 I HA 0.373 4.547 4.170 0.007 0.000 0.292 64 I C -0.625 175.565 176.117 0.122 0.000 0.998 64 I CA -0.396 61.002 61.300 0.163 0.000 1.267 64 I CB 0.738 38.850 38.000 0.186 0.000 1.386 64 I HN 0.303 nan 8.210 nan 0.000 0.476 65 L N 5.645 126.936 121.223 0.114 0.000 2.331 65 L HA 0.803 5.147 4.340 0.007 0.000 0.275 65 L C 0.848 177.776 176.870 0.097 0.000 1.022 65 L CA -0.535 54.362 54.840 0.094 0.000 0.812 65 L CB 1.379 43.491 42.059 0.087 0.000 1.257 65 L HN 0.885 nan 8.230 nan 0.000 0.435 66 G N 1.967 110.814 108.800 0.077 0.000 2.553 66 G HA2 -0.257 3.707 3.960 0.007 0.000 0.242 66 G HA3 -0.257 3.707 3.960 0.007 0.000 0.242 66 G C -0.802 174.143 174.900 0.075 0.000 1.277 66 G CA -0.114 45.031 45.100 0.075 0.000 0.910 66 G HN 0.756 nan 8.290 nan 0.000 0.576 67 D N 0.649 121.096 120.400 0.079 0.000 2.454 67 D HA 0.456 5.100 4.640 0.007 0.000 0.225 67 D C 1.387 177.742 176.300 0.091 0.000 1.081 67 D CA -0.248 53.791 54.000 0.065 0.000 0.864 67 D CB 0.656 41.475 40.800 0.032 0.000 1.040 67 D HN 0.471 nan 8.370 nan 0.000 0.517 68 E N 1.117 121.368 120.200 0.085 0.000 2.409 68 E HA -0.063 4.291 4.350 0.007 0.000 0.198 68 E C 0.887 177.536 176.600 0.081 0.000 1.024 68 E CA 0.446 56.901 56.400 0.093 0.000 0.861 68 E CB 0.312 30.066 29.700 0.089 0.000 0.788 68 E HN 0.276 nan 8.360 nan 0.000 0.521 69 S N 0.093 115.833 115.700 0.066 0.000 2.575 69 S HA -0.032 4.442 4.470 0.007 0.000 0.215 69 S C 1.816 176.455 174.600 0.066 0.000 0.966 69 S CA 0.320 58.552 58.200 0.054 0.000 0.911 69 S CB 0.278 63.499 63.200 0.035 0.000 0.780 69 S HN 0.294 nan 8.310 nan 0.000 0.514 70 S N 0.918 116.678 115.700 0.099 0.000 2.515 70 S HA 0.211 4.685 4.470 0.007 0.000 0.231 70 S C 1.686 176.417 174.600 0.218 0.000 0.987 70 S CA 0.818 59.101 58.200 0.138 0.000 0.936 70 S CB -0.320 62.979 63.200 0.166 0.000 0.766 70 S HN 0.691 nan 8.310 nan 0.000 0.528 71 G N 0.864 109.757 108.800 0.155 0.000 2.175 71 G HA2 -0.225 3.739 3.960 0.007 0.000 0.244 71 G HA3 -0.225 3.739 3.960 0.007 0.000 0.244 71 G C 0.062 174.993 174.900 0.051 0.000 0.982 71 G CA -0.028 45.134 45.100 0.104 0.000 0.641 71 G HN 0.635 nan 8.290 nan 0.000 0.527 72 R N -0.554 119.999 120.500 0.088 0.000 2.621 72 R HA 0.687 5.031 4.340 0.007 0.000 0.284 72 R C -0.804 175.490 176.300 -0.010 0.000 0.998 72 R CA -0.856 55.181 56.100 -0.106 0.000 0.895 72 R CB 1.792 31.830 30.300 -0.435 0.000 1.195 72 R HN 0.189 nan 8.270 nan 0.000 0.450 73 I N 3.211 123.721 120.570 -0.101 0.000 2.382 73 I HA 0.280 4.454 4.170 0.007 0.000 0.285 73 I C -0.768 175.265 176.117 -0.139 0.000 1.007 73 I CA -0.783 60.507 61.300 -0.018 0.000 1.142 73 I CB 0.903 38.910 38.000 0.011 0.000 1.289 73 I HN 0.412 nan 8.210 nan 0.000 0.453 74 Y N 4.559 124.851 120.300 -0.013 0.000 2.309 74 Y HA 0.415 4.969 4.550 0.007 0.000 0.327 74 Y C 0.870 176.759 175.900 -0.020 0.000 1.172 74 Y CA 0.501 58.586 58.100 -0.025 0.000 1.280 74 Y CB 1.423 39.879 38.460 -0.007 0.000 1.234 74 Y HN 0.512 nan 8.280 nan 0.000 0.512 75 T N 2.060 116.658 114.554 0.074 0.000 2.626 75 T HA 0.472 4.826 4.350 0.007 0.000 0.299 75 T C -0.666 174.047 174.700 0.021 0.000 1.181 75 T CA -0.705 61.409 62.100 0.024 0.000 1.053 75 T CB 0.400 69.233 68.868 -0.059 0.000 1.566 75 T HN 0.262 nan 8.240 nan 0.000 0.486 76 L N 1.118 122.336 121.223 -0.008 0.000 2.777 76 L HA 0.553 4.897 4.340 0.007 0.000 0.195 76 L C 1.268 178.113 176.870 -0.041 0.000 1.190 76 L CA -0.216 54.624 54.840 -0.001 0.000 0.933 76 L CB -0.396 41.679 42.059 0.026 0.000 1.758 76 L HN 0.758 nan 8.230 nan 0.000 0.515 77 R N 0.536 121.012 120.500 -0.039 0.000 2.679 77 R HA 0.009 4.353 4.340 0.007 0.000 0.268 77 R C -0.135 176.087 176.300 -0.130 0.000 1.044 77 R CA -0.154 55.909 56.100 -0.061 0.000 1.105 77 R CB 0.374 30.652 30.300 -0.037 0.000 0.989 77 R HN 0.369 nan 8.270 nan 0.000 0.447 78 K N 1.976 122.297 120.400 -0.131 0.000 2.524 78 K HA -0.006 4.318 4.320 0.007 0.000 0.279 78 K C 0.854 177.301 176.600 -0.255 0.000 0.993 78 K CA 1.165 57.333 56.287 -0.200 0.000 1.030 78 K CB 0.385 32.807 32.500 -0.130 0.000 0.891 78 K HN 0.938 nan 8.250 nan 0.000 0.488 79 G N 1.530 110.027 108.800 -0.505 0.000 2.179 79 G HA2 -0.308 3.656 3.960 0.007 0.000 0.260 79 G HA3 -0.308 3.656 3.960 0.007 0.000 0.260 79 G C 0.325 174.950 174.900 -0.459 0.000 0.977 79 G CA 0.538 45.300 45.100 -0.562 0.000 0.641 79 G HN 0.750 nan 8.290 nan 0.000 0.533 80 T N -1.380 112.943 114.554 -0.385 0.000 2.828 80 T HA 0.541 4.895 4.350 0.007 0.000 0.290 80 T C 1.588 176.164 174.700 -0.207 0.000 1.019 80 T CA 0.152 62.136 62.100 -0.194 0.000 1.031 80 T CB 1.627 70.427 68.868 -0.113 0.000 1.001 80 T HN 0.841 nan 8.240 nan 0.000 0.531 81 L N 1.648 122.877 121.223 0.011 0.000 2.131 81 L HA 0.092 4.436 4.340 0.007 0.000 0.210 81 L C 2.662 179.414 176.870 -0.196 0.000 1.092 81 L CA 2.188 57.070 54.840 0.071 0.000 0.759 81 L CB -1.562 40.574 42.059 0.128 0.000 0.903 81 L HN 0.935 nan 8.230 nan 0.000 0.435 82 A N -0.486 122.137 122.820 -0.328 0.000 1.865 82 A HA -0.313 4.011 4.320 0.007 0.000 0.217 82 A C 2.113 179.478 177.584 -0.365 0.000 1.191 82 A CA 1.982 53.677 52.037 -0.570 0.000 0.623 82 A CB -1.144 17.691 19.000 -0.275 0.000 0.826 82 A HN 0.578 nan 8.150 nan 0.000 0.444 83 D N -1.317 118.905 120.400 -0.297 0.000 2.104 83 D HA -0.176 4.468 4.640 0.007 0.000 0.194 83 D C 1.571 177.746 176.300 -0.209 0.000 0.994 83 D CA 1.584 55.404 54.000 -0.299 0.000 0.830 83 D CB -0.297 40.240 40.800 -0.439 0.000 0.959 83 D HN 0.351 nan 8.370 nan 0.000 0.452 84 F N 0.644 120.560 119.950 -0.055 0.000 2.146 84 F HA -0.049 4.482 4.527 0.007 0.000 0.298 84 F C 2.405 178.228 175.800 0.038 0.000 1.096 84 F CA 0.853 58.869 58.000 0.027 0.000 1.275 84 F CB -0.923 38.137 39.000 0.099 0.000 1.008 84 F HN 0.028 nan 8.300 nan 0.000 0.480 85 N N 0.407 119.176 118.700 0.116 0.000 2.104 85 N HA -0.159 4.585 4.740 0.007 0.000 0.190 85 N C 2.076 177.571 175.510 -0.026 0.000 1.024 85 N CA 1.469 54.502 53.050 -0.029 0.000 0.853 85 N CB -0.765 37.340 38.487 -0.637 0.000 1.008 85 N HN 0.266 nan 8.380 nan 0.000 0.424 86 A N 1.504 124.258 122.820 -0.110 0.000 1.902 86 A HA -0.120 4.204 4.320 0.007 0.000 0.217 86 A C 2.257 179.869 177.584 0.047 0.000 1.181 86 A CA 1.255 53.270 52.037 -0.037 0.000 0.623 86 A CB -0.438 18.512 19.000 -0.083 0.000 0.818 86 A HN 0.259 nan 8.150 nan 0.000 0.443 87 R N -0.668 119.867 120.500 0.059 0.000 2.096 87 R HA -0.011 4.333 4.340 0.007 0.000 0.235 87 R C 1.946 178.322 176.300 0.126 0.000 1.127 87 R CA 1.451 57.605 56.100 0.090 0.000 0.968 87 R CB -0.439 29.931 30.300 0.117 0.000 0.861 87 R HN 0.585 nan 8.270 nan 0.000 0.440 88 I N 0.349 121.010 120.570 0.152 0.000 2.202 88 I HA -0.257 3.917 4.170 0.007 0.000 0.242 88 I C 2.208 178.505 176.117 0.300 0.000 1.091 88 I CA 0.787 62.191 61.300 0.173 0.000 1.368 88 I CB -0.169 37.902 38.000 0.119 0.000 1.058 88 I HN 0.131 nan 8.210 nan 0.000 0.410 89 L N 1.205 122.612 121.223 0.307 0.000 2.093 89 L HA -0.069 4.275 4.340 0.007 0.000 0.208 89 L C 2.516 179.554 176.870 0.280 0.000 1.085 89 L CA 1.880 56.932 54.840 0.354 0.000 0.755 89 L CB -0.789 41.473 42.059 0.338 0.000 0.904 89 L HN 0.174 nan 8.230 nan 0.000 0.435 90 A N -1.410 121.516 122.820 0.176 0.000 2.024 90 A HA -0.299 4.025 4.320 0.007 0.000 0.220 90 A C 2.256 179.874 177.584 0.056 0.000 1.164 90 A CA 1.756 53.851 52.037 0.095 0.000 0.643 90 A CB -1.128 17.902 19.000 0.051 0.000 0.806 90 A HN 0.639 nan 8.150 nan 0.000 0.451 91 Y N -0.772 119.489 120.300 -0.065 0.000 2.145 91 Y HA -0.275 4.279 4.550 0.007 0.000 0.286 91 Y C 2.092 177.808 175.900 -0.306 0.000 1.145 91 Y CA 2.148 60.102 58.100 -0.244 0.000 1.148 91 Y CB -0.430 37.771 38.460 -0.432 0.000 0.981 91 Y HN 0.395 nan 8.280 nan 0.000 0.507 92 Y N -0.175 120.169 120.300 0.074 0.000 2.263 92 Y HA -0.137 4.417 4.550 0.007 0.000 0.292 92 Y C 2.042 177.917 175.900 -0.042 0.000 1.130 92 Y CA 1.497 59.603 58.100 0.009 0.000 1.179 92 Y CB -0.409 38.104 38.460 0.088 0.000 0.998 92 Y HN 0.102 nan 8.280 nan 0.000 0.532 93 D N -0.061 120.408 120.400 0.114 0.000 2.355 93 D HA -0.021 4.623 4.640 0.007 0.000 0.218 93 D C 0.088 176.387 176.300 -0.002 0.000 1.004 93 D CA 0.409 54.450 54.000 0.068 0.000 0.880 93 D CB -0.161 40.697 40.800 0.096 0.000 0.911 93 D HN 0.165 nan 8.370 nan 0.000 0.528 94 K N -0.434 119.921 120.400 -0.076 0.000 3.393 94 K HA -0.145 4.179 4.320 0.007 0.000 0.272 94 K C -0.485 176.089 176.600 -0.044 0.000 1.004 94 K CA 0.404 56.630 56.287 -0.101 0.000 0.764 94 K CB -1.504 30.938 32.500 -0.096 0.000 1.373 94 K HN 0.204 nan 8.250 nan 0.000 0.458 95 A N 0.932 123.733 122.820 -0.032 0.000 2.430 95 A HA 0.638 4.962 4.320 0.007 0.000 0.300 95 A C -0.604 176.955 177.584 -0.042 0.000 1.124 95 A CA -0.838 51.187 52.037 -0.019 0.000 0.766 95 A CB 1.237 20.241 19.000 0.007 0.000 1.328 95 A HN 0.157 nan 8.150 nan 0.000 0.424 96 Q N 0.490 120.248 119.800 -0.071 0.000 2.230 96 Q HA 0.464 4.808 4.340 0.007 0.000 0.253 96 Q C -0.646 175.262 176.000 -0.154 0.000 0.919 96 Q CA -0.511 55.231 55.803 -0.102 0.000 0.908 96 Q CB 1.826 30.492 28.738 -0.120 0.000 1.245 96 Q HN 0.446 nan 8.270 nan 0.000 0.437 97 V N 3.793 123.623 119.914 -0.139 0.000 2.498 97 V HA 0.290 4.414 4.120 0.007 0.000 0.279 97 V C 0.088 176.035 176.094 -0.244 0.000 1.048 97 V CA -0.405 61.792 62.300 -0.172 0.000 0.967 97 V CB 1.018 32.779 31.823 -0.103 0.000 0.988 97 V HN 0.540 nan 8.190 nan 0.000 0.473 98 I N 4.296 124.640 120.570 -0.375 0.000 2.411 98 I HA 0.376 4.550 4.170 0.007 0.000 0.284 98 I C -0.120 175.871 176.117 -0.210 0.000 1.012 98 I CA -0.732 60.335 61.300 -0.387 0.000 1.119 98 I CB 1.339 38.858 38.000 -0.800 0.000 1.261 98 I HN 0.604 nan 8.210 nan 0.000 0.448 99 N N 4.420 123.053 118.700 -0.111 0.000 2.497 99 N HA 0.645 5.389 4.740 0.007 0.000 0.271 99 N C 0.145 175.661 175.510 0.011 0.000 1.142 99 N CA -0.032 52.987 53.050 -0.052 0.000 0.965 99 N CB 1.703 40.149 38.487 -0.069 0.000 1.077 99 N HN 0.831 nan 8.380 nan 0.000 0.462 100 A N 1.275 124.123 122.820 0.048 0.000 3.742 100 A HA 0.601 4.925 4.320 0.007 0.000 0.282 100 A C -1.602 176.015 177.584 0.054 0.000 1.117 100 A CA -0.618 51.466 52.037 0.080 0.000 0.624 100 A CB 0.454 19.557 19.000 0.172 0.000 1.548 100 A HN 0.666 nan 8.150 nan 0.000 0.723 101 D N -2.112 118.321 120.400 0.055 0.000 2.497 101 D HA 0.525 5.169 4.640 0.007 0.000 0.243 101 D C 1.023 177.352 176.300 0.049 0.000 1.039 101 D CA 0.156 54.183 54.000 0.045 0.000 1.052 101 D CB 0.696 41.514 40.800 0.031 0.000 1.344 101 D HN 0.714 nan 8.370 nan 0.000 0.553 102 G N -0.471 108.359 108.800 0.050 0.000 2.418 102 G HA2 -0.251 3.713 3.960 0.007 0.000 0.217 102 G HA3 -0.251 3.713 3.960 0.007 0.000 0.217 102 G C 0.893 175.814 174.900 0.034 0.000 1.158 102 G CA 0.810 45.943 45.100 0.054 0.000 0.771 102 G HN 0.543 nan 8.290 nan 0.000 0.545 103 D N 0.282 120.693 120.400 0.020 0.000 2.117 103 D HA -0.076 4.568 4.640 0.007 0.000 0.197 103 D C 2.687 178.978 176.300 -0.014 0.000 0.987 103 D CA 1.467 55.470 54.000 0.005 0.000 0.829 103 D CB -0.596 40.204 40.800 0.001 0.000 0.961 103 D HN 0.220 nan 8.370 nan 0.000 0.460 104 T N 0.368 114.912 114.554 -0.017 0.000 2.746 104 T HA -0.130 4.224 4.350 0.007 0.000 0.267 104 T C 2.267 176.896 174.700 -0.117 0.000 1.039 104 T CA 0.792 62.855 62.100 -0.062 0.000 1.142 104 T CB -0.459 68.391 68.868 -0.030 0.000 0.866 104 T HN 0.226 nan 8.240 nan 0.000 0.444 105 C N 0.931 120.213 119.300 -0.030 0.000 2.413 105 C HA -0.012 4.452 4.460 0.007 0.000 0.276 105 C C 2.640 177.618 174.990 -0.020 0.000 1.236 105 C CA 0.251 59.270 59.018 0.002 0.000 1.735 105 C CB -1.257 26.532 27.740 0.082 0.000 2.031 105 C HN 0.546 nan 8.230 nan 0.000 0.474 106 I N 0.391 120.958 120.570 -0.004 0.000 2.179 106 I HA -0.154 4.020 4.170 0.007 0.000 0.242 106 I C 1.704 177.805 176.117 -0.026 0.000 1.088 106 I CA 1.157 62.458 61.300 0.001 0.000 1.357 106 I CB -0.474 37.532 38.000 0.011 0.000 1.051 106 I HN 0.380 nan 8.210 nan 0.000 0.409 110 N N 1.040 119.741 118.700 0.003 0.000 2.309 110 N HA -0.068 4.676 4.740 0.007 0.000 0.182 110 N C 0.971 176.468 175.510 -0.021 0.000 1.018 110 N CA 1.260 54.306 53.050 -0.006 0.000 0.876 110 N CB -0.050 38.432 38.487 -0.008 0.000 0.972 110 N HN 0.539 nan 8.380 nan 0.000 0.434 111 E N -0.434 119.750 120.200 -0.026 0.000 2.482 111 E HA 0.070 4.424 4.350 0.007 0.000 0.196 111 E C 0.973 177.498 176.600 -0.126 0.000 1.047 111 E CA 0.349 56.718 56.400 -0.050 0.000 0.869 111 E CB 0.124 29.813 29.700 -0.019 0.000 0.836 111 E HN 0.456 nan 8.360 nan 0.000 0.520 112 G N 0.014 108.746 108.800 -0.113 0.000 2.205 112 G HA2 -0.217 3.747 3.960 0.007 0.000 0.180 112 G HA3 -0.217 3.747 3.960 0.007 0.000 0.180 112 G C 0.046 174.814 174.900 -0.221 0.000 1.004 112 G CA -0.294 44.698 45.100 -0.180 0.000 0.670 112 G HN 0.131 nan 8.290 nan 0.000 0.496 113 Y N 1.642 121.980 120.300 0.063 0.000 2.378 113 Y HA 0.666 5.220 4.550 0.007 0.000 0.351 113 Y C 1.301 177.269 175.900 0.113 0.000 1.351 113 Y CA -0.050 58.123 58.100 0.122 0.000 1.616 113 Y CB 0.595 39.202 38.460 0.244 0.000 1.622 113 Y HN 0.416 nan 8.280 nan 0.000 0.568 114 S N -0.181 115.730 115.700 0.351 0.000 2.689 114 S HA 0.954 5.428 4.470 0.007 0.000 0.306 114 S C -1.002 173.751 174.600 0.255 0.000 1.104 114 S CA -0.347 57.992 58.200 0.231 0.000 0.973 114 S CB 1.885 65.189 63.200 0.173 0.000 1.121 114 S HN 0.967 nan 8.310 nan 0.000 0.523 115 A N 0.524 123.455 122.820 0.185 0.000 2.587 115 A HA 0.778 5.102 4.320 0.007 0.000 0.293 115 A C -1.631 176.025 177.584 0.121 0.000 1.087 115 A CA -0.783 51.358 52.037 0.172 0.000 0.692 115 A CB 1.429 20.527 19.000 0.164 0.000 1.291 115 A HN 1.213 nan 8.150 nan 0.000 0.407 116 L N 2.343 123.614 121.223 0.081 0.000 2.372 116 L HA 0.780 5.124 4.340 0.007 0.000 0.274 116 L C -1.025 175.870 176.870 0.043 0.000 0.988 116 L CA -0.713 54.147 54.840 0.033 0.000 0.833 116 L CB 1.453 43.464 42.059 -0.081 0.000 1.236 116 L HN 0.967 nan 8.230 nan 0.000 0.410 117 V N 1.516 121.507 119.914 0.129 0.000 3.078 117 V HA 0.856 4.980 4.120 0.007 0.000 0.311 117 V C 0.406 176.693 176.094 0.321 0.000 1.138 117 V CA -0.354 62.058 62.300 0.186 0.000 1.007 117 V CB 1.417 33.324 31.823 0.140 0.000 1.045 117 V HN 0.721 nan 8.190 nan 0.000 0.432 118 G N 1.195 110.193 108.800 0.330 0.000 2.554 118 G HA2 0.172 4.136 3.960 0.007 0.000 0.238 118 G HA3 0.172 4.136 3.960 0.007 0.000 0.238 118 G C 0.442 175.420 174.900 0.130 0.000 1.259 118 G CA -0.144 45.073 45.100 0.195 0.000 0.843 118 G HN 0.861 nan 8.290 nan 0.000 0.582 119 N N 0.595 119.323 118.700 0.047 0.000 2.364 119 N HA -0.113 4.631 4.740 0.007 0.000 0.183 119 N C 2.182 177.729 175.510 0.063 0.000 1.022 119 N CA 1.102 54.167 53.050 0.026 0.000 0.883 119 N CB 0.063 38.502 38.487 -0.081 0.000 0.965 119 N HN 0.811 nan 8.380 nan 0.000 0.438 120 E N 0.763 121.050 120.200 0.144 0.000 2.268 120 E HA -0.115 4.239 4.350 0.007 0.000 0.195 120 E C 1.469 178.162 176.600 0.154 0.000 0.995 120 E CA 0.585 57.105 56.400 0.201 0.000 0.836 120 E CB -0.136 29.814 29.700 0.416 0.000 0.763 120 E HN 0.241 nan 8.360 nan 0.000 0.491 121 I N 0.337 120.990 120.570 0.139 0.000 2.339 121 I HA 0.051 4.225 4.170 0.007 0.000 0.245 121 I C 1.145 177.309 176.117 0.078 0.000 1.096 121 I CA 0.513 61.877 61.300 0.105 0.000 1.408 121 I CB -0.549 37.520 38.000 0.114 0.000 1.092 121 I HN 0.019 nan 8.210 nan 0.000 0.423 122 S N -0.459 115.287 115.700 0.077 0.000 2.548 122 S HA 0.504 4.978 4.470 0.007 0.000 0.278 122 S C -1.010 173.623 174.600 0.055 0.000 1.150 122 S CA -0.612 57.623 58.200 0.059 0.000 0.907 122 S CB 1.061 64.295 63.200 0.057 0.000 1.108 122 S HN 0.057 nan 8.310 nan 0.000 0.459 123 I N 4.244 124.837 120.570 0.038 0.000 2.325 123 I HA 0.570 4.744 4.170 0.007 0.000 0.291 123 I C 1.038 177.179 176.117 0.040 0.000 1.019 123 I CA 0.053 61.371 61.300 0.030 0.000 1.302 123 I CB 1.109 39.112 38.000 0.006 0.000 1.401 123 I HN 0.742 nan 8.210 nan 0.000 0.485 124 G N 5.344 114.177 108.800 0.055 0.000 3.195 124 G HA2 0.331 4.295 3.960 0.007 0.000 0.217 124 G HA3 0.331 4.295 3.960 0.007 0.000 0.217 124 G C -1.036 173.904 174.900 0.067 0.000 1.166 124 G CA -0.628 44.509 45.100 0.062 0.000 0.812 124 G HN 0.474 nan 8.290 nan 0.000 0.617 125 K N 0.887 121.336 120.400 0.081 0.000 2.322 125 K HA 0.368 4.692 4.320 0.007 0.000 0.283 125 K C 0.389 177.055 176.600 0.110 0.000 1.042 125 K CA -0.065 56.270 56.287 0.080 0.000 0.958 125 K CB 0.749 33.296 32.500 0.078 0.000 0.984 125 K HN 0.378 nan 8.250 nan 0.000 0.473 126 S N 4.288 120.043 115.700 0.091 0.000 2.525 126 S HA -0.061 4.413 4.470 0.007 0.000 0.285 126 S C 0.892 175.591 174.600 0.165 0.000 1.283 126 S CA -0.403 57.868 58.200 0.118 0.000 1.072 126 S CB 0.034 63.275 63.200 0.068 0.000 0.867 126 S HN 0.635 nan 8.310 nan 0.000 0.492 127 F N 5.861 125.873 119.950 0.102 0.000 2.171 127 F HA -0.010 4.521 4.527 0.007 0.000 0.300 127 F C 2.271 178.125 175.800 0.089 0.000 1.090 127 F CA 1.934 60.003 58.000 0.114 0.000 1.293 127 F CB -0.322 38.791 39.000 0.190 0.000 1.013 127 F HN 0.784 nan 8.300 nan 0.000 0.486 128 R N 0.538 121.066 120.500 0.048 0.000 2.083 128 R HA -0.210 4.134 4.340 0.007 0.000 0.237 128 R C 2.010 178.232 176.300 -0.131 0.000 1.137 128 R CA 2.086 58.139 56.100 -0.079 0.000 0.951 128 R CB -0.612 29.712 30.300 0.039 0.000 0.851 128 R HN 0.203 nan 8.270 nan 0.000 0.434 129 N N 0.500 119.164 118.700 -0.060 0.000 2.061 129 N HA -0.186 4.558 4.740 0.007 0.000 0.193 129 N C 0.840 176.288 175.510 -0.104 0.000 1.030 129 N CA 1.159 54.174 53.050 -0.059 0.000 0.856 129 N CB -0.473 38.005 38.487 -0.016 0.000 1.023 129 N HN 0.140 nan 8.380 nan 0.000 0.424 133 E N 1.648 121.780 120.200 -0.114 0.000 2.130 133 E HA -0.151 4.203 4.350 0.007 0.000 0.196 133 E C 1.452 177.977 176.600 -0.126 0.000 0.998 133 E CA 1.317 57.658 56.400 -0.098 0.000 0.806 133 E CB -0.045 29.605 29.700 -0.082 0.000 0.738 133 E HN 0.240 nan 8.360 nan 0.000 0.459 134 L N -0.554 120.553 121.223 -0.194 0.000 2.591 134 L HA 0.147 4.491 4.340 0.007 0.000 0.228 134 L C 1.195 177.933 176.870 -0.218 0.000 1.133 134 L CA 0.230 54.906 54.840 -0.273 0.000 0.880 134 L CB 0.050 41.814 42.059 -0.492 0.000 1.033 134 L HN 0.272 nan 8.230 nan 0.000 0.450 135 G N 0.902 109.610 108.800 -0.153 0.000 2.198 135 G HA2 -0.278 3.686 3.960 0.007 0.000 0.257 135 G HA3 -0.278 3.686 3.960 0.007 0.000 0.257 135 G C 0.283 175.116 174.900 -0.112 0.000 1.042 135 G CA 0.117 45.152 45.100 -0.108 0.000 0.791 135 G HN 0.349 nan 8.290 nan 0.000 0.502 136 L N 0.016 121.152 121.223 -0.145 0.000 3.288 136 L HA 0.258 4.602 4.340 0.007 0.000 0.293 136 L C 0.323 177.129 176.870 -0.107 0.000 1.294 136 L CA -0.561 54.199 54.840 -0.134 0.000 1.006 136 L CB 0.773 42.720 42.059 -0.187 0.000 1.407 136 L HN 0.165 nan 8.230 nan 0.000 0.592 137 D N 2.277 122.627 120.400 -0.083 0.000 2.398 137 D HA 0.352 4.996 4.640 0.007 0.000 0.250 137 D C -0.576 175.720 176.300 -0.007 0.000 1.287 137 D CA 0.632 54.602 54.000 -0.049 0.000 0.992 137 D CB 0.134 40.908 40.800 -0.045 0.000 1.071 137 D HN 0.144 nan 8.370 nan 0.000 0.514 138 L N 4.118 125.358 121.223 0.029 0.000 2.376 138 L HA 0.519 4.863 4.340 0.007 0.000 0.258 138 L C -2.261 174.672 176.870 0.106 0.000 1.013 138 L CA -2.208 52.669 54.840 0.062 0.000 0.822 138 L CB 2.760 44.861 42.059 0.069 0.000 1.388 138 L HN 0.165 nan 8.230 nan 0.000 0.413 139 P HA 0.063 nan 4.420 nan 0.000 0.276 139 P C 0.140 177.490 177.300 0.084 0.000 1.253 139 P CA -0.222 62.917 63.100 0.064 0.000 0.766 139 P CB 1.265 32.971 31.700 0.010 0.000 0.845 140 S N 1.673 117.421 115.700 0.080 0.000 2.558 140 S HA 0.083 4.557 4.470 0.007 0.000 0.217 140 S C 0.627 175.138 174.600 -0.147 0.000 0.975 140 S CA -0.065 58.110 58.200 -0.041 0.000 0.912 140 S CB -0.372 62.872 63.200 0.073 0.000 0.776 140 S HN 0.433 nan 8.310 nan 0.000 0.526 141 C N 1.060 120.305 119.300 -0.092 0.000 2.614 141 C HA 0.986 5.450 4.460 0.007 0.000 0.320 141 C C 0.569 175.472 174.990 -0.144 0.000 1.200 141 C CA -0.416 58.532 59.018 -0.116 0.000 1.700 141 C CB 1.190 28.872 27.740 -0.097 0.000 2.275 141 C HN 0.717 nan 8.230 nan 0.000 0.492 145 S N -1.098 114.794 115.700 0.320 0.000 2.930 145 S HA 0.669 5.143 4.470 0.007 0.000 0.306 145 S C 0.973 175.633 174.600 0.100 0.000 1.238 145 S CA 0.958 59.264 58.200 0.177 0.000 1.000 145 S CB 0.424 63.703 63.200 0.132 0.000 1.342 145 S HN 1.985 nan 8.310 nan 0.000 0.575 146 T N 0.048 114.616 114.554 0.023 0.000 3.081 146 T HA 0.369 4.723 4.350 0.007 0.000 0.250 146 T C 0.569 175.249 174.700 -0.033 0.000 1.100 146 T CA 0.106 62.208 62.100 0.002 0.000 1.038 146 T CB -0.479 68.384 68.868 -0.009 0.000 0.962 146 T HN 0.790 nan 8.240 nan 0.000 0.516 147 R N -0.430 120.012 120.500 -0.097 0.000 2.747 147 R HA 0.508 4.852 4.340 0.007 0.000 0.272 147 R C -1.281 174.781 176.300 -0.397 0.000 1.032 147 R CA -1.286 54.716 56.100 -0.164 0.000 0.896 147 R CB 1.033 31.237 30.300 -0.160 0.000 1.253 147 R HN 0.038 nan 8.270 nan 0.000 0.461 148 R N 1.825 122.076 120.500 -0.415 0.000 2.296 148 R HA 0.209 4.553 4.340 0.007 0.000 0.323 148 R C -0.562 175.285 176.300 -0.755 0.000 1.067 148 R CA -0.366 55.291 56.100 -0.738 0.000 0.946 148 R CB 0.510 30.652 30.300 -0.263 0.000 0.991 148 R HN 0.498 nan 8.270 nan 0.000 0.448 149 I N 5.704 125.566 120.570 -1.179 0.000 2.310 149 I HA 0.072 4.246 4.170 0.007 0.000 0.287 149 I C 0.382 176.291 176.117 -0.347 0.000 1.073 149 I CA -0.343 60.576 61.300 -0.635 0.000 1.216 149 I CB 0.955 38.618 38.000 -0.562 0.000 1.415 149 I HN 0.719 nan 8.210 nan 0.000 0.480 150 D N 3.973 124.240 120.400 -0.222 0.000 2.178 150 D HA -0.173 4.471 4.640 0.007 0.000 0.201 150 D C 1.571 177.854 176.300 -0.029 0.000 0.980 150 D CA 1.492 55.440 54.000 -0.086 0.000 0.842 150 D CB 0.394 41.156 40.800 -0.064 0.000 0.948 150 D HN 0.502 nan 8.370 nan 0.000 0.472 151 E N 0.207 120.361 120.200 -0.075 0.000 2.153 151 E HA -0.099 4.255 4.350 0.007 0.000 0.194 151 E C 2.263 178.944 176.600 0.135 0.000 0.988 151 E CA 0.318 56.740 56.400 0.036 0.000 0.811 151 E CB -0.112 29.567 29.700 -0.034 0.000 0.746 151 E HN 0.105 nan 8.360 nan 0.000 0.466 152 V N 0.700 120.596 119.914 -0.030 0.000 2.379 152 V HA -0.192 3.932 4.120 0.007 0.000 0.245 152 V C 2.095 178.300 176.094 0.186 0.000 1.044 152 V CA 1.330 63.616 62.300 -0.022 0.000 1.036 152 V CB -0.361 31.340 31.823 -0.202 0.000 0.664 152 V HN 0.252 nan 8.190 nan 0.000 0.453 153 I N 0.327 120.993 120.570 0.160 0.000 2.179 153 I HA -0.256 3.918 4.170 0.007 0.000 0.242 153 I C 2.634 178.868 176.117 0.195 0.000 1.088 153 I CA 1.968 63.370 61.300 0.170 0.000 1.357 153 I CB -0.364 37.720 38.000 0.141 0.000 1.051 153 I HN 0.361 nan 8.210 nan 0.000 0.409 154 E N 1.575 121.873 120.200 0.162 0.000 2.077 154 E HA -0.204 4.150 4.350 0.007 0.000 0.193 154 E C 2.098 178.805 176.600 0.178 0.000 0.989 154 E CA 1.737 58.227 56.400 0.150 0.000 0.800 154 E CB -0.213 29.559 29.700 0.121 0.000 0.746 154 E HN 0.402 nan 8.360 nan 0.000 0.452 155 A N -0.353 122.610 122.820 0.239 0.000 1.908 155 A HA -0.199 4.125 4.320 0.007 0.000 0.218 155 A C 2.254 179.953 177.584 0.191 0.000 1.181 155 A CA 1.647 53.818 52.037 0.225 0.000 0.627 155 A CB -1.153 18.058 19.000 0.352 0.000 0.818 155 A HN 0.529 nan 8.150 nan 0.000 0.445 156 Y N 0.625 121.001 120.300 0.127 0.000 2.145 156 Y HA -0.220 4.334 4.550 0.006 0.000 0.286 156 Y C 2.368 178.295 175.900 0.045 0.000 1.145 156 Y CA 2.329 60.472 58.100 0.072 0.000 1.148 156 Y CB -0.181 38.319 38.460 0.066 0.000 0.981 156 Y HN 0.482 nan 8.280 nan 0.000 0.507 157 E N -0.524 119.815 120.200 0.231 0.000 2.153 157 E HA -0.257 4.097 4.350 0.007 0.000 0.194 157 E C 2.115 178.758 176.600 0.072 0.000 0.988 157 E CA 1.330 57.818 56.400 0.146 0.000 0.811 157 E CB -0.144 29.643 29.700 0.145 0.000 0.746 157 E HN 0.635 nan 8.360 nan 0.000 0.466 158 Q N -0.205 119.634 119.800 0.065 0.000 2.084 158 Q HA -0.118 4.226 4.340 0.007 0.000 0.202 158 Q C 2.355 178.370 176.000 0.025 0.000 0.978 158 Q CA 1.299 57.130 55.803 0.048 0.000 0.844 158 Q CB -0.198 28.566 28.738 0.044 0.000 0.898 158 Q HN 0.353 nan 8.270 nan 0.000 0.426 159 G N 0.800 109.567 108.800 -0.055 0.000 2.408 159 G HA2 -0.194 3.770 3.960 0.007 0.000 0.217 159 G HA3 -0.194 3.770 3.960 0.007 0.000 0.217 159 G C 1.406 176.247 174.900 -0.098 0.000 1.150 159 G CA 0.392 45.420 45.100 -0.120 0.000 0.776 159 G HN 0.208 nan 8.290 nan 0.000 0.542 160 I N 0.822 121.305 120.570 -0.146 0.000 2.208 160 I HA -0.188 3.986 4.170 0.007 0.000 0.245 160 I C 2.424 178.557 176.117 0.028 0.000 1.097 160 I CA 1.700 62.950 61.300 -0.084 0.000 1.363 160 I CB -0.231 37.761 38.000 -0.013 0.000 1.051 160 I HN 0.174 nan 8.210 nan 0.000 0.413 161 D N 0.597 121.027 120.400 0.050 0.000 2.123 161 D HA -0.273 4.371 4.640 0.007 0.000 0.196 161 D C 2.075 178.417 176.300 0.070 0.000 0.992 161 D CA 1.248 55.284 54.000 0.059 0.000 0.833 161 D CB -0.106 40.729 40.800 0.058 0.000 0.954 161 D HN 0.254 nan 8.370 nan 0.000 0.455 162 F N 0.711 120.640 119.950 -0.035 0.000 2.095 162 F HA -0.119 4.411 4.527 0.006 0.000 0.298 162 F C 1.959 177.753 175.800 -0.010 0.000 1.104 162 F CA 1.413 59.393 58.000 -0.034 0.000 1.232 162 F CB -0.252 38.711 39.000 -0.061 0.000 0.987 162 F HN 0.017 nan 8.300 nan 0.000 0.475 163 I N 0.306 120.999 120.570 0.204 0.000 2.179 163 I HA -0.336 3.838 4.170 0.007 0.000 0.242 163 I C 2.527 178.732 176.117 0.147 0.000 1.088 163 I CA 1.794 63.186 61.300 0.154 0.000 1.357 163 I CB -0.634 37.430 38.000 0.107 0.000 1.051 163 I HN 0.104 nan 8.210 nan 0.000 0.409 164 K N 0.927 121.398 120.400 0.118 0.000 2.113 164 K HA -0.199 4.125 4.320 0.007 0.000 0.208 164 K C 1.571 178.170 176.600 -0.002 0.000 1.047 164 K CA 1.659 58.026 56.287 0.132 0.000 0.928 164 K CB -0.009 32.540 32.500 0.082 0.000 0.716 164 K HN 0.325 nan 8.250 nan 0.000 0.446 165 N N 0.486 119.129 118.700 -0.095 0.000 2.353 165 N HA 0.001 4.745 4.740 0.007 0.000 0.185 165 N C -0.415 174.932 175.510 -0.271 0.000 1.098 165 N CA 0.412 53.350 53.050 -0.185 0.000 0.872 165 N CB 0.500 38.883 38.487 -0.173 0.000 0.970 165 N HN 0.232 nan 8.380 nan 0.000 0.467 166 N N -0.268 118.261 118.700 -0.286 0.000 2.651 166 N HA 0.087 4.831 4.740 0.007 0.000 0.277 166 N C 0.187 175.656 175.510 -0.069 0.000 1.787 166 N CA -0.134 52.719 53.050 -0.329 0.000 0.818 166 N CB 0.265 38.260 38.487 -0.819 0.000 1.316 166 N HN 0.262 nan 8.380 nan 0.000 0.503 167 H N 0.503 119.506 119.070 -0.112 0.000 2.319 167 H HA -0.181 4.379 4.556 0.006 0.000 0.297 167 H C 1.858 177.167 175.328 -0.031 0.000 1.097 167 H CA 1.885 57.905 56.048 -0.046 0.000 1.285 167 H CB 0.643 30.387 29.762 -0.031 0.000 1.368 167 H HN 0.257 nan 8.280 nan 0.000 0.495 168 E N 0.878 121.135 120.200 0.095 0.000 2.047 168 E HA -0.187 4.167 4.350 0.007 0.000 0.191 168 E C 2.454 179.078 176.600 0.040 0.000 0.987 168 E CA 1.256 57.685 56.400 0.048 0.000 0.799 168 E CB -0.266 29.448 29.700 0.023 0.000 0.752 168 E HN 0.348 nan 8.360 nan 0.000 0.449 169 R N -0.410 120.114 120.500 0.039 0.000 2.081 169 R HA 0.081 4.425 4.340 0.007 0.000 0.235 169 R C 2.626 179.010 176.300 0.140 0.000 1.131 169 R CA 1.775 57.927 56.100 0.086 0.000 0.960 169 R CB -1.495 28.876 30.300 0.117 0.000 0.856 169 R HN 0.591 nan 8.270 nan 0.000 0.436 170 A N 0.338 123.268 122.820 0.184 0.000 1.908 170 A HA 0.029 4.353 4.320 0.007 0.000 0.218 170 A C 2.602 180.189 177.584 0.005 0.000 1.181 170 A CA 1.991 54.136 52.037 0.181 0.000 0.627 170 A CB -1.178 17.938 19.000 0.193 0.000 0.818 170 A HN 0.724 nan 8.150 nan 0.000 0.445 171 A N -0.381 122.434 122.820 -0.007 0.000 1.902 171 A HA -0.205 4.119 4.320 0.007 0.000 0.217 171 A C 2.070 179.623 177.584 -0.052 0.000 1.181 171 A CA 1.835 53.838 52.037 -0.057 0.000 0.623 171 A CB -0.569 18.414 19.000 -0.028 0.000 0.818 171 A HN 0.693 nan 8.150 nan 0.000 0.443 172 E N -0.033 120.159 120.200 -0.014 0.000 2.038 172 E HA -0.215 4.139 4.350 0.007 0.000 0.195 172 E C 1.939 178.521 176.600 -0.030 0.000 1.000 172 E CA 1.673 58.068 56.400 -0.009 0.000 0.803 172 E CB -0.268 29.438 29.700 0.010 0.000 0.750 172 E HN 0.647 nan 8.360 nan 0.000 0.448 173 I N 0.806 121.352 120.570 -0.040 0.000 2.179 173 I HA -0.295 3.879 4.170 0.007 0.000 0.242 173 I C 2.549 178.589 176.117 -0.129 0.000 1.088 173 I CA 1.058 62.311 61.300 -0.078 0.000 1.357 173 I CB -0.224 37.717 38.000 -0.100 0.000 1.051 173 I HN 0.185 nan 8.210 nan 0.000 0.409 174 I N -0.251 120.195 120.570 -0.208 0.000 2.226 174 I HA -0.324 3.850 4.170 0.007 0.000 0.245 174 I C 2.783 178.795 176.117 -0.175 0.000 1.100 174 I CA 1.459 62.545 61.300 -0.358 0.000 1.374 174 I CB -0.379 37.181 38.000 -0.734 0.000 1.057 174 I HN 0.228 nan 8.210 nan 0.000 0.413 175 S N 0.881 116.530 115.700 -0.086 0.000 2.353 175 S HA -0.251 4.223 4.470 0.007 0.000 0.222 175 S C 2.083 176.715 174.600 0.053 0.000 1.035 175 S CA 1.687 59.911 58.200 0.040 0.000 1.025 175 S CB -0.143 63.079 63.200 0.036 0.000 0.902 175 S HN 0.314 nan 8.310 nan 0.000 0.440 176 K N 0.487 120.897 120.400 0.017 0.000 2.063 176 K HA -0.069 4.255 4.320 0.007 0.000 0.208 176 K C 2.361 178.994 176.600 0.055 0.000 1.048 176 K CA 1.521 57.826 56.287 0.030 0.000 0.928 176 K CB -0.137 32.370 32.500 0.010 0.000 0.713 176 K HN 0.365 nan 8.250 nan 0.000 0.442 177 K N 0.323 120.745 120.400 0.037 0.000 2.243 177 K HA -0.032 4.292 4.320 0.007 0.000 0.201 177 K C 2.286 179.018 176.600 0.221 0.000 1.051 177 K CA 1.222 57.564 56.287 0.092 0.000 0.970 177 K CB 0.140 32.621 32.500 -0.033 0.000 0.755 177 K HN 0.137 nan 8.250 nan 0.000 0.465 178 S N 0.287 116.101 115.700 0.189 0.000 2.428 178 S HA -0.037 4.437 4.470 0.007 0.000 0.230 178 S C 1.554 176.334 174.600 0.301 0.000 1.014 178 S CA 0.697 59.086 58.200 0.316 0.000 0.957 178 S CB -0.482 62.957 63.200 0.399 0.000 0.784 178 S HN 0.381 nan 8.310 nan 0.000 0.499 179 G N 0.334 109.265 108.800 0.218 0.000 2.323 179 G HA2 -0.318 3.646 3.960 0.007 0.000 0.292 179 G HA3 -0.318 3.646 3.960 0.007 0.000 0.292 179 G C -0.007 175.007 174.900 0.189 0.000 1.040 179 G CA 0.825 46.024 45.100 0.165 0.000 0.942 179 G HN 0.787 nan 8.290 nan 0.000 0.506 180 Y N -1.999 118.303 120.300 0.005 0.000 2.657 180 Y HA 0.383 4.937 4.550 0.007 0.000 0.268 180 Y C 0.490 176.234 175.900 -0.261 0.000 1.159 180 Y CA -0.413 57.582 58.100 -0.174 0.000 1.093 180 Y CB 0.638 38.908 38.460 -0.317 0.000 1.360 180 Y HN 0.172 nan 8.280 nan 0.000 0.522 181 Y N 1.722 122.157 120.300 0.224 0.000 2.387 181 Y HA 0.458 5.012 4.550 0.007 0.000 0.336 181 Y C 0.699 176.629 175.900 0.050 0.000 1.067 181 Y CA -0.895 57.290 58.100 0.142 0.000 1.114 181 Y CB 1.321 39.894 38.460 0.188 0.000 1.208 181 Y HN 0.044 nan 8.280 nan 0.000 0.458 182 S N 0.608 116.408 115.700 0.167 0.000 2.593 182 S HA 0.060 4.534 4.470 0.007 0.000 0.269 182 S C 1.065 175.722 174.600 0.095 0.000 1.334 182 S CA -0.454 57.803 58.200 0.096 0.000 1.015 182 S CB 1.192 64.426 63.200 0.057 0.000 0.912 182 S HN 0.900 nan 8.310 nan 0.000 0.541 183 E N 1.293 121.526 120.200 0.055 0.000 2.110 183 E HA -0.149 4.205 4.350 0.007 0.000 0.193 183 E C 2.462 179.080 176.600 0.030 0.000 0.988 183 E CA 1.521 57.941 56.400 0.033 0.000 0.804 183 E CB -0.537 29.176 29.700 0.021 0.000 0.745 183 E HN 0.916 nan 8.360 nan 0.000 0.458 184 E N 0.635 120.855 120.200 0.033 0.000 2.051 184 E HA -0.092 4.262 4.350 0.007 0.000 0.192 184 E C 1.352 177.971 176.600 0.033 0.000 0.991 184 E CA 1.246 57.662 56.400 0.028 0.000 0.799 184 E CB -0.911 28.804 29.700 0.025 0.000 0.748 184 E HN 0.160 nan 8.360 nan 0.000 0.449 188 K N 1.827 122.214 120.400 -0.022 0.000 2.103 188 K HA 0.063 4.387 4.320 0.007 0.000 0.204 188 K C 1.814 178.370 176.600 -0.074 0.000 1.052 188 K CA 1.479 57.749 56.287 -0.029 0.000 0.945 188 K CB -0.304 32.189 32.500 -0.011 0.000 0.722 188 K HN 0.464 nan 8.250 nan 0.000 0.443 189 I N -3.099 117.401 120.570 -0.117 0.000 3.941 189 I HA 0.316 4.490 4.170 0.007 0.000 0.321 189 I C 2.059 177.943 176.117 -0.388 0.000 1.284 189 I CA 0.327 61.488 61.300 -0.233 0.000 1.226 189 I CB -0.123 37.737 38.000 -0.234 0.000 1.045 189 I HN 0.094 nan 8.210 nan 0.000 0.420 190 I N 2.424 122.837 120.570 -0.261 0.000 2.361 190 I HA -0.157 4.017 4.170 0.007 0.000 0.251 190 I C 2.278 178.226 176.117 -0.282 0.000 1.133 190 I CA 1.831 63.015 61.300 -0.194 0.000 1.413 190 I CB -0.095 37.819 38.000 -0.144 0.000 1.073 190 I HN 0.365 nan 8.210 nan 0.000 0.424 191 G N 0.506 109.076 108.800 -0.383 0.000 2.598 191 G HA2 -0.118 3.846 3.960 0.007 0.000 0.215 191 G HA3 -0.118 3.846 3.960 0.007 0.000 0.215 191 G C 1.503 176.339 174.900 -0.108 0.000 1.131 191 G CA 0.350 45.297 45.100 -0.256 0.000 0.785 191 G HN 0.471 nan 8.290 nan 0.000 0.539 192 I N -0.671 119.766 120.570 -0.221 0.000 2.500 192 I HA -0.064 4.110 4.170 0.007 0.000 0.252 192 I C 2.182 178.228 176.117 -0.118 0.000 1.142 192 I CA 0.424 61.614 61.300 -0.183 0.000 1.451 192 I CB -0.225 37.622 38.000 -0.255 0.000 1.093 192 I HN 0.051 nan 8.210 nan 0.000 0.430 193 Y N 1.606 121.885 120.300 -0.034 0.000 2.114 193 Y HA -0.151 4.403 4.550 0.006 0.000 0.282 193 Y C 2.168 178.022 175.900 -0.078 0.000 1.165 193 Y CA 0.947 58.988 58.100 -0.098 0.000 1.148 193 Y CB -1.360 37.041 38.460 -0.099 0.000 0.972 193 Y HN 0.308 nan 8.280 nan 0.000 0.504 194 G N 0.281 109.204 108.800 0.205 0.000 2.323 194 G HA2 -0.345 3.619 3.960 0.007 0.000 0.292 194 G HA3 -0.345 3.619 3.960 0.007 0.000 0.292 194 G C -0.492 174.507 174.900 0.166 0.000 1.040 194 G CA 0.307 45.505 45.100 0.163 0.000 0.942 194 G HN 0.582 nan 8.290 nan 0.000 0.506 195 H N 0.108 119.254 119.070 0.127 0.000 3.140 195 H HA 0.345 4.905 4.556 0.006 0.000 0.316 195 H C 0.644 176.045 175.328 0.122 0.000 0.986 195 H CA 1.429 57.548 56.048 0.118 0.000 1.397 195 H CB 0.653 30.484 29.762 0.116 0.000 1.377 195 H HN 0.559 nan 8.280 nan 0.000 0.585 196 E N 2.699 123.030 120.200 0.217 0.000 2.278 196 E HA 0.322 4.676 4.350 0.007 0.000 0.272 196 E C -1.376 175.298 176.600 0.124 0.000 0.890 196 E CA -0.726 55.770 56.400 0.159 0.000 0.770 196 E CB 1.480 31.242 29.700 0.104 0.000 1.212 196 E HN 0.320 nan 8.360 nan 0.000 0.415 197 V N 3.008 122.994 119.914 0.121 0.000 2.649 197 V HA 0.327 4.451 4.120 0.007 0.000 0.292 197 V C 0.388 176.499 176.094 0.028 0.000 1.055 197 V CA -0.033 62.296 62.300 0.047 0.000 1.023 197 V CB 1.455 33.314 31.823 0.059 0.000 0.992 197 V HN 0.714 nan 8.190 nan 0.000 0.480 198 T N 3.665 118.216 114.554 -0.005 0.000 2.876 198 T HA 0.446 4.800 4.350 0.007 0.000 0.289 198 T C 0.204 174.899 174.700 -0.009 0.000 1.014 198 T CA -0.691 61.411 62.100 0.002 0.000 0.986 198 T CB 1.303 70.174 68.868 0.005 0.000 1.021 198 T HN 0.735 nan 8.240 nan 0.000 0.458 199 K N 2.298 122.705 120.400 0.011 0.000 2.387 199 K HA 0.235 4.559 4.320 0.007 0.000 0.203 199 K C 0.040 176.652 176.600 0.019 0.000 1.030 199 K CA -0.223 56.077 56.287 0.021 0.000 1.099 199 K CB 0.578 33.103 32.500 0.042 0.000 0.863 199 K HN 0.381 nan 8.250 nan 0.000 0.529 200 K N 1.705 122.113 120.400 0.013 0.000 2.383 200 K HA 0.088 4.412 4.320 0.007 0.000 0.286 200 K C 0.920 177.526 176.600 0.011 0.000 1.051 200 K CA -0.059 56.235 56.287 0.013 0.000 0.974 200 K CB 0.874 33.380 32.500 0.011 0.000 0.968 200 K HN 0.064 nan 8.250 nan 0.000 0.475 201 R N 2.974 123.481 120.500 0.012 0.000 2.083 201 R HA -0.231 4.113 4.340 0.007 0.000 0.237 201 R C 1.816 178.121 176.300 0.008 0.000 1.137 201 R CA 1.963 58.070 56.100 0.012 0.000 0.951 201 R CB -0.163 30.144 30.300 0.012 0.000 0.851 201 R HN 0.792 nan 8.270 nan 0.000 0.434 202 A N 0.775 123.599 122.820 0.007 0.000 1.972 202 A HA -0.161 4.163 4.320 0.007 0.000 0.219 202 A C 1.836 179.424 177.584 0.006 0.000 1.169 202 A CA 1.490 53.531 52.037 0.006 0.000 0.635 202 A CB -0.318 18.684 19.000 0.004 0.000 0.810 202 A HN 0.514 nan 8.150 nan 0.000 0.446 203 E N -0.132 120.073 120.200 0.007 0.000 2.107 203 E HA -0.094 4.260 4.350 0.007 0.000 0.191 203 E C 1.928 178.536 176.600 0.013 0.000 0.982 203 E CA 0.968 57.374 56.400 0.010 0.000 0.809 203 E CB -0.264 29.442 29.700 0.010 0.000 0.756 203 E HN 0.652 nan 8.360 nan 0.000 0.459 204 L N 0.618 121.844 121.223 0.006 0.000 2.017 204 L HA -0.167 4.177 4.340 0.007 0.000 0.208 204 L C 2.535 179.412 176.870 0.011 0.000 1.073 204 L CA 0.770 55.611 54.840 0.002 0.000 0.745 204 L CB -0.596 41.457 42.059 -0.010 0.000 0.894 204 L HN 0.022 nan 8.230 nan 0.000 0.432 205 V N 0.540 120.459 119.914 0.009 0.000 2.343 205 V HA -0.219 3.905 4.120 0.007 0.000 0.247 205 V C 2.667 178.769 176.094 0.013 0.000 1.051 205 V CA 2.054 64.360 62.300 0.009 0.000 1.036 205 V CB -1.310 30.517 31.823 0.005 0.000 0.654 205 V HN 0.579 nan 8.190 nan 0.000 0.451 206 G N -0.637 108.170 108.800 0.013 0.000 2.421 206 G HA2 -0.251 3.713 3.960 0.007 0.000 0.216 206 G HA3 -0.251 3.713 3.960 0.007 0.000 0.216 206 G C 1.852 176.769 174.900 0.028 0.000 1.171 206 G CA 1.199 46.306 45.100 0.011 0.000 0.775 206 G HN 0.508 nan 8.290 nan 0.000 0.543 207 S N -0.081 115.656 115.700 0.060 0.000 2.359 207 S HA -0.140 4.334 4.470 0.007 0.000 0.224 207 S C 2.268 176.969 174.600 0.168 0.000 1.035 207 S CA 1.363 59.650 58.200 0.145 0.000 1.018 207 S CB -0.265 63.018 63.200 0.139 0.000 0.876 207 S HN 0.469 nan 8.310 nan 0.000 0.448 208 R N 1.064 121.616 120.500 0.086 0.000 2.091 208 R HA -0.132 4.212 4.340 0.007 0.000 0.238 208 R C 2.146 178.472 176.300 0.043 0.000 1.136 208 R CA 1.678 57.815 56.100 0.061 0.000 0.959 208 R CB -0.195 30.118 30.300 0.022 0.000 0.856 208 R HN 0.489 nan 8.270 nan 0.000 0.437 209 E N 0.282 120.493 120.200 0.018 0.000 2.051 209 E HA -0.223 4.131 4.350 0.007 0.000 0.192 209 E C 1.995 178.574 176.600 -0.035 0.000 0.991 209 E CA 1.271 57.664 56.400 -0.011 0.000 0.799 209 E CB -0.171 29.519 29.700 -0.017 0.000 0.748 209 E HN 0.192 nan 8.360 nan 0.000 0.449 210 L N 0.164 121.356 121.223 -0.052 0.000 1.989 210 L HA -0.217 4.127 4.340 0.007 0.000 0.211 210 L C 1.960 178.696 176.870 -0.223 0.000 1.071 210 L CA 1.827 56.570 54.840 -0.162 0.000 0.749 210 L CB -0.525 41.386 42.059 -0.247 0.000 0.890 210 L HN 0.128 nan 8.230 nan 0.000 0.431 211 Y N -0.389 119.886 120.300 -0.042 0.000 2.509 211 Y HA -0.093 4.461 4.550 0.006 0.000 0.293 211 Y C 2.793 178.611 175.900 -0.136 0.000 1.133 211 Y CA 1.003 59.050 58.100 -0.088 0.000 1.283 211 Y CB -0.714 37.685 38.460 -0.101 0.000 1.001 211 Y HN 0.453 nan 8.280 nan 0.000 0.555 212 S N 0.195 115.898 115.700 0.004 0.000 2.469 212 S HA -0.198 4.276 4.470 0.007 0.000 0.238 212 S C 1.869 176.432 174.600 -0.061 0.000 0.998 212 S CA 0.709 58.885 58.200 -0.040 0.000 0.957 212 S CB -0.326 62.855 63.200 -0.032 0.000 0.764 212 S HN 0.454 nan 8.310 nan 0.000 0.514 213 R N 0.624 121.080 120.500 -0.073 0.000 2.120 213 R HA -0.017 4.327 4.340 0.007 0.000 0.234 213 R C 2.165 178.434 176.300 -0.051 0.000 1.123 213 R CA 1.647 57.700 56.100 -0.079 0.000 0.975 213 R CB -0.438 29.796 30.300 -0.109 0.000 0.866 213 R HN 0.642 nan 8.270 nan 0.000 0.446 214 V N -4.417 115.465 119.914 -0.054 0.000 3.612 214 V HA 0.248 4.372 4.120 0.007 0.000 0.268 214 V C 0.471 176.472 176.094 -0.154 0.000 1.365 214 V CA -0.214 62.072 62.300 -0.022 0.000 1.044 214 V CB 1.222 33.116 31.823 0.118 0.000 0.820 214 V HN -0.140 nan 8.190 nan 0.000 0.444 215 V N 2.277 122.045 119.914 -0.243 0.000 2.383 215 V HA 0.407 4.531 4.120 0.007 0.000 0.264 215 V C -1.820 174.196 176.094 -0.130 0.000 1.001 215 V CA -0.884 61.258 62.300 -0.263 0.000 0.828 215 V CB 1.177 32.735 31.823 -0.443 0.000 1.069 215 V HN 0.194 nan 8.190 nan 0.000 0.451 216 P HA -0.104 nan 4.420 nan 0.000 0.218 216 P C 1.436 178.706 177.300 -0.049 0.000 1.149 216 P CA 1.028 64.096 63.100 -0.054 0.000 0.817 216 P CB 0.399 32.077 31.700 -0.036 0.000 0.785 217 E N -0.676 119.492 120.200 -0.053 0.000 2.409 217 E HA -0.080 4.274 4.350 0.007 0.000 0.198 217 E C 1.909 178.481 176.600 -0.047 0.000 1.024 217 E CA 0.380 56.753 56.400 -0.046 0.000 0.861 217 E CB -0.642 29.031 29.700 -0.046 0.000 0.788 217 E HN 0.348 nan 8.360 nan 0.000 0.521 218 L N 0.590 121.778 121.223 -0.058 0.000 2.127 218 L HA -0.235 4.109 4.340 0.007 0.000 0.211 218 L C 1.720 178.574 176.870 -0.027 0.000 1.089 218 L CA 1.103 55.915 54.840 -0.046 0.000 0.757 218 L CB -0.280 41.751 42.059 -0.046 0.000 0.899 218 L HN 0.175 nan 8.230 nan 0.000 0.434 219 N N -0.526 118.158 118.700 -0.026 0.000 2.364 219 N HA -0.171 4.573 4.740 0.007 0.000 0.183 219 N C 0.765 176.267 175.510 -0.014 0.000 1.022 219 N CA 0.920 53.959 53.050 -0.018 0.000 0.883 219 N CB 0.097 38.572 38.487 -0.020 0.000 0.965 219 N HN 0.310 nan 8.380 nan 0.000 0.438 220 D N 0.145 120.535 120.400 -0.016 0.000 2.340 220 D HA 0.035 4.679 4.640 0.007 0.000 0.220 220 D C 0.026 176.323 176.300 -0.005 0.000 1.039 220 D CA 0.329 54.323 54.000 -0.011 0.000 0.866 220 D CB 0.468 41.260 40.800 -0.013 0.000 0.913 220 D HN 0.209 nan 8.370 nan 0.000 0.523 221 I N 1.937 122.504 120.570 -0.005 0.000 2.342 221 I HA 0.114 4.288 4.170 0.007 0.000 0.291 221 I C 0.831 176.952 176.117 0.007 0.000 1.010 221 I CA -0.390 60.912 61.300 0.003 0.000 1.308 221 I CB 0.705 38.706 38.000 0.002 0.000 1.400 221 I HN -0.251 nan 8.210 nan 0.000 0.488 222 E N 5.960 126.168 120.200 0.014 0.000 2.349 222 E HA 0.463 4.817 4.350 0.007 0.000 0.265 222 E C -0.650 175.964 176.600 0.022 0.000 1.064 222 E CA -0.452 55.957 56.400 0.016 0.000 0.886 222 E CB 1.670 31.381 29.700 0.019 0.000 1.036 222 E HN 0.404 nan 8.360 nan 0.000 0.413 223 I N 3.577 124.160 120.570 0.021 0.000 2.404 223 I HA 0.324 4.498 4.170 0.007 0.000 0.293 223 I C -0.123 176.016 176.117 0.036 0.000 0.992 223 I CA -0.687 60.629 61.300 0.027 0.000 1.149 223 I CB 1.016 39.026 38.000 0.016 0.000 1.315 223 I HN 0.375 nan 8.210 nan 0.000 0.446 224 I N 2.987 123.593 120.570 0.060 0.000 2.493 224 I HA 1.007 5.181 4.170 0.007 0.000 0.298 224 I C 0.302 176.455 176.117 0.061 0.000 0.998 224 I CA -0.380 60.953 61.300 0.055 0.000 1.137 224 I CB 1.717 39.749 38.000 0.054 0.000 1.310 224 I HN 0.741 nan 8.210 nan 0.000 0.445 225 G N 0.000 108.821 108.800 0.035 0.000 5.446 225 G HA2 0.000 3.964 3.960 0.007 0.000 0.244 225 G HA3 0.000 3.964 3.960 0.007 0.000 0.244 225 G CA 0.000 45.118 45.100 0.030 0.000 0.502 225 G HN 0.000 nan 8.290 nan 0.000 0.925