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 1emf_1_A DATA FIRST_RESID 6 DATA SEQUENCE ELFTGVVPIL VELDGDVNGH KFSVSGEGEG DATYGKLTLK FICTTGKLPV DATA SEQUENCE PWPTLVTTLX XXVQCFSRYP DHMKRHDFFK SAMPEGYVQE RTIFFKDDGN DATA SEQUENCE YKTRAEVKFE GDTLVNRIEL KGIDFKEDGN ILGHKLEYNY NSHNVYIMAD DATA SEQUENCE KQKNGIKANF KIRHNIEDGS VQLADHYQQN TPIGDGPVLL PDNHYLSTQS DATA SEQUENCE ALSKDPNEKR DHMVLLEFVT AAGIT 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 6 E HA 0.000 nan 4.350 nan 0.000 0.291 6 E C 0.000 176.550 176.600 -0.083 0.000 1.382 6 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 6 E CB 0.000 29.679 29.700 -0.036 0.000 0.812 7 L N 0.145 121.271 121.223 -0.162 0.000 2.162 7 L HA 0.279 4.619 4.340 0.000 0.000 0.205 7 L C 1.011 177.615 176.870 -0.443 0.000 1.086 7 L CA 1.334 55.910 54.840 -0.440 0.000 0.778 7 L CB -0.891 40.715 42.059 -0.754 0.000 0.928 7 L HN 0.180 nan 8.230 nan 0.000 0.446 8 F N -0.427 119.565 119.950 0.069 0.000 2.898 8 F HA 0.163 4.690 4.527 0.000 0.000 0.290 8 F C 1.999 177.863 175.800 0.107 0.000 1.195 8 F CA -0.052 58.017 58.000 0.114 0.000 1.387 8 F CB -0.652 38.376 39.000 0.046 0.000 0.976 8 F HN -0.110 nan 8.300 nan 0.000 0.510 9 T N -0.682 113.958 114.554 0.143 0.000 2.896 9 T HA 0.108 4.458 4.350 0.000 0.000 0.263 9 T C 1.483 176.263 174.700 0.134 0.000 1.050 9 T CA 1.346 63.517 62.100 0.119 0.000 1.140 9 T CB -0.096 68.805 68.868 0.055 0.000 0.877 9 T HN 0.515 nan 8.240 nan 0.000 0.457 10 G N -0.047 108.834 108.800 0.135 0.000 3.234 10 G HA2 0.506 4.466 3.960 0.000 0.000 0.159 10 G HA3 0.506 4.466 3.960 0.000 0.000 0.159 10 G C -0.985 174.020 174.900 0.176 0.000 1.175 10 G CA -0.378 44.804 45.100 0.137 0.000 0.900 10 G HN 0.112 nan 8.290 nan 0.000 0.621 11 V N 0.921 120.912 119.914 0.129 0.000 2.455 11 V HA 0.375 4.495 4.120 0.000 0.000 0.273 11 V C -0.118 176.055 176.094 0.133 0.000 1.045 11 V CA -0.303 62.065 62.300 0.114 0.000 0.976 11 V CB 0.923 32.774 31.823 0.047 0.000 0.993 11 V HN 0.330 nan 8.190 nan 0.000 0.475 12 V N 8.755 128.796 119.914 0.211 0.000 2.435 12 V HA 0.390 4.510 4.120 0.000 0.000 0.290 12 V C -2.052 174.125 176.094 0.138 0.000 1.030 12 V CA -1.872 60.580 62.300 0.253 0.000 0.881 12 V CB 1.885 34.024 31.823 0.527 0.000 0.983 12 V HN 0.714 nan 8.190 nan 0.000 0.445 13 P HA 0.384 nan 4.420 nan 0.000 0.275 13 P C -0.794 176.524 177.300 0.029 0.000 1.228 13 P CA 0.023 63.138 63.100 0.024 0.000 0.786 13 P CB 1.167 32.884 31.700 0.028 0.000 0.927 14 I N 2.368 122.915 120.570 -0.038 0.000 2.646 14 I HA 0.429 4.599 4.170 0.000 0.000 0.299 14 I C -0.364 175.734 176.117 -0.033 0.000 1.036 14 I CA -1.055 60.230 61.300 -0.025 0.000 1.074 14 I CB 2.196 40.142 38.000 -0.089 0.000 1.258 14 I HN 0.112 nan 8.210 nan 0.000 0.430 15 L N 6.310 127.531 121.223 -0.003 0.000 2.438 15 L HA 0.646 4.986 4.340 0.000 0.000 0.270 15 L C -1.214 175.686 176.870 0.051 0.000 0.972 15 L CA -0.581 54.265 54.840 0.010 0.000 0.831 15 L CB 1.968 44.034 42.059 0.011 0.000 1.273 15 L HN 0.289 nan 8.230 nan 0.000 0.405 16 V N 3.808 123.780 119.914 0.097 0.000 2.680 16 V HA 0.606 4.726 4.120 0.000 0.000 0.309 16 V C -0.847 175.337 176.094 0.151 0.000 1.052 16 V CA -0.648 61.750 62.300 0.162 0.000 0.908 16 V CB 2.405 34.430 31.823 0.337 0.000 1.001 16 V HN 0.785 nan 8.190 nan 0.000 0.431 17 E N 2.624 122.891 120.200 0.112 0.000 2.274 17 E HA 0.635 4.985 4.350 0.000 0.000 0.269 17 E C -1.659 174.974 176.600 0.054 0.000 0.891 17 E CA -0.258 56.192 56.400 0.083 0.000 0.784 17 E CB 2.009 31.738 29.700 0.049 0.000 1.225 17 E HN 0.664 nan 8.360 nan 0.000 0.412 18 L N 3.195 124.443 121.223 0.042 0.000 2.385 18 L HA 0.639 4.979 4.340 0.000 0.000 0.273 18 L C -1.527 175.277 176.870 -0.109 0.000 0.990 18 L CA -0.596 54.229 54.840 -0.024 0.000 0.821 18 L CB 1.470 43.525 42.059 -0.007 0.000 1.279 18 L HN 0.476 nan 8.230 nan 0.000 0.412 19 D N 4.209 124.501 120.400 -0.181 0.000 2.492 19 D HA 0.577 5.217 4.640 0.000 0.000 0.248 19 D C -0.324 175.715 176.300 -0.435 0.000 1.101 19 D CA -0.042 53.793 54.000 -0.274 0.000 0.840 19 D CB 2.338 43.040 40.800 -0.163 0.000 1.209 19 D HN 0.751 nan 8.370 nan 0.000 0.524 20 G N 0.600 108.899 108.800 -0.836 0.000 2.816 20 G HA2 0.543 4.503 3.960 0.000 0.000 0.288 20 G HA3 0.543 4.503 3.960 0.000 0.000 0.288 20 G C -1.436 173.042 174.900 -0.703 0.000 1.334 20 G CA -0.412 44.140 45.100 -0.914 0.000 0.978 20 G HN 0.307 nan 8.290 nan 0.000 0.493 21 D N -0.844 119.343 120.400 -0.355 0.000 2.861 21 D HA 0.382 5.022 4.640 0.000 0.000 0.216 21 D C -1.512 174.817 176.300 0.048 0.000 1.323 21 D CA -0.226 53.720 54.000 -0.090 0.000 0.917 21 D CB 1.987 42.740 40.800 -0.079 0.000 1.582 21 D HN 0.224 nan 8.370 nan 0.000 0.576 22 V N 4.585 124.602 119.914 0.173 0.000 2.409 22 V HA 0.331 4.452 4.120 0.000 0.000 0.290 22 V C 0.077 176.283 176.094 0.186 0.000 1.017 22 V CA -0.777 61.618 62.300 0.159 0.000 0.841 22 V CB 1.205 33.061 31.823 0.054 0.000 1.003 22 V HN 0.690 nan 8.190 nan 0.000 0.426 23 N N 4.207 123.020 118.700 0.188 0.000 2.727 23 N HA -0.211 4.529 4.740 0.000 0.000 0.249 23 N C 1.161 176.666 175.510 -0.009 0.000 1.048 23 N CA 1.872 55.006 53.050 0.141 0.000 0.714 23 N CB -1.089 37.521 38.487 0.205 0.000 0.959 23 N HN 1.452 nan 8.380 nan 0.000 0.544 24 G N -2.149 106.631 108.800 -0.034 0.000 2.241 24 G HA2 -0.322 3.638 3.960 0.000 0.000 0.244 24 G HA3 -0.322 3.638 3.960 0.000 0.000 0.244 24 G C -0.193 174.586 174.900 -0.203 0.000 0.998 24 G CA 0.361 45.375 45.100 -0.143 0.000 0.621 24 G HN 0.648 nan 8.290 nan 0.000 0.519 25 H N 1.465 120.566 119.070 0.052 0.000 2.580 25 H HA 0.456 5.012 4.556 0.000 0.000 0.322 25 H C 0.350 175.750 175.328 0.120 0.000 1.082 25 H CA 0.206 56.295 56.048 0.069 0.000 1.383 25 H CB 0.924 30.718 29.762 0.053 0.000 1.450 25 H HN 0.333 nan 8.280 nan 0.000 0.505 26 K N 3.263 123.784 120.400 0.203 0.000 2.156 26 K HA 0.479 4.799 4.320 0.000 0.000 0.254 26 K C -0.670 176.063 176.600 0.222 0.000 0.950 26 K CA -0.667 55.688 56.287 0.112 0.000 0.849 26 K CB 1.816 34.323 32.500 0.012 0.000 1.100 26 K HN 0.430 nan 8.250 nan 0.000 0.434 27 F N -2.519 117.405 119.950 -0.043 0.000 2.719 27 F HA 0.552 5.079 4.527 0.000 0.000 0.309 27 F C -1.199 174.570 175.800 -0.052 0.000 1.138 27 F CA -0.931 57.034 58.000 -0.058 0.000 0.943 27 F CB 1.392 40.328 39.000 -0.106 0.000 1.304 27 F HN 0.256 nan 8.300 nan 0.000 0.445 28 S N 0.941 116.713 115.700 0.120 0.000 2.542 28 S HA 0.877 5.347 4.470 0.000 0.000 0.293 28 S C -1.398 173.309 174.600 0.179 0.000 1.089 28 S CA -0.752 57.481 58.200 0.054 0.000 0.961 28 S CB 2.160 65.383 63.200 0.037 0.000 1.062 28 S HN 0.650 nan 8.310 nan 0.000 0.483 29 V N 1.899 121.915 119.914 0.170 0.000 2.760 29 V HA 0.663 4.783 4.120 0.000 0.000 0.309 29 V C -0.601 175.639 176.094 0.243 0.000 1.077 29 V CA -0.586 61.870 62.300 0.261 0.000 0.910 29 V CB 2.274 34.268 31.823 0.285 0.000 1.008 29 V HN 0.858 nan 8.190 nan 0.000 0.424 30 S N 1.638 117.511 115.700 0.289 0.000 2.526 30 S HA 0.919 5.389 4.470 0.000 0.000 0.293 30 S C 0.013 174.803 174.600 0.318 0.000 1.092 30 S CA -0.452 57.893 58.200 0.241 0.000 0.980 30 S CB 2.033 65.322 63.200 0.148 0.000 1.048 30 S HN 1.211 nan 8.310 nan 0.000 0.483 31 G N 1.045 109.997 108.800 0.254 0.000 2.660 31 G HA2 0.704 4.664 3.960 0.000 0.000 0.294 31 G HA3 0.704 4.664 3.960 0.000 0.000 0.294 31 G C -1.824 172.996 174.900 -0.134 0.000 1.369 31 G CA -0.622 44.477 45.100 -0.001 0.000 0.912 31 G HN 0.553 nan 8.290 nan 0.000 0.479 32 E N -0.727 119.299 120.200 -0.291 0.000 2.331 32 E HA 0.671 5.021 4.350 0.000 0.000 0.275 32 E C -0.224 176.221 176.600 -0.260 0.000 0.895 32 E CA -0.803 55.478 56.400 -0.198 0.000 0.753 32 E CB 2.771 32.393 29.700 -0.130 0.000 1.216 32 E HN 0.911 nan 8.360 nan 0.000 0.434 33 G N 1.387 110.067 108.800 -0.200 0.000 2.494 33 G HA2 0.415 4.375 3.960 0.000 0.000 0.308 33 G HA3 0.415 4.375 3.960 0.000 0.000 0.308 33 G C -1.493 173.295 174.900 -0.188 0.000 1.263 33 G CA -0.649 44.321 45.100 -0.218 0.000 0.840 33 G HN 0.400 nan 8.290 nan 0.000 0.479 34 E N -1.298 118.763 120.200 -0.232 0.000 2.367 34 E HA 0.586 4.936 4.350 0.000 0.000 0.273 34 E C -0.733 175.631 176.600 -0.394 0.000 0.903 34 E CA -1.015 55.246 56.400 -0.232 0.000 0.764 34 E CB 2.703 32.311 29.700 -0.154 0.000 1.252 34 E HN 0.804 nan 8.360 nan 0.000 0.446 35 G N 0.575 109.073 108.800 -0.503 0.000 2.563 35 G HA2 0.479 4.439 3.960 0.000 0.000 0.302 35 G HA3 0.479 4.439 3.960 0.000 0.000 0.302 35 G C -1.459 173.364 174.900 -0.129 0.000 1.301 35 G CA -0.328 44.275 45.100 -0.828 0.000 0.965 35 G HN 0.388 nan 8.290 nan 0.000 0.480 36 D N 0.821 121.258 120.400 0.062 0.000 2.330 36 D HA 0.414 5.054 4.640 0.000 0.000 0.249 36 D C 1.115 177.619 176.300 0.339 0.000 1.306 36 D CA -0.042 54.114 54.000 0.260 0.000 0.956 36 D CB 1.243 42.155 40.800 0.187 0.000 1.261 36 D HN 0.408 nan 8.370 nan 0.000 0.544 37 A N 2.133 125.221 122.820 0.446 0.000 2.131 37 A HA -0.129 4.191 4.320 0.000 0.000 0.220 37 A C 1.896 179.607 177.584 0.212 0.000 1.158 37 A CA 1.664 53.886 52.037 0.308 0.000 0.665 37 A CB -0.278 18.861 19.000 0.232 0.000 0.795 37 A HN 0.527 nan 8.150 nan 0.000 0.460 38 T N -1.713 112.969 114.554 0.214 0.000 2.821 38 T HA -0.096 4.254 4.350 0.000 0.000 0.267 38 T C 1.285 175.951 174.700 -0.057 0.000 1.046 38 T CA 1.639 63.782 62.100 0.070 0.000 1.139 38 T CB -0.322 68.588 68.868 0.069 0.000 0.871 38 T HN 0.638 nan 8.240 nan 0.000 0.454 39 Y N 0.209 120.581 120.300 0.121 0.000 2.449 39 Y HA 0.412 4.962 4.550 0.000 0.000 0.254 39 Y C 1.761 177.757 175.900 0.160 0.000 1.140 39 Y CA -0.423 57.760 58.100 0.138 0.000 1.272 39 Y CB 0.134 38.684 38.460 0.150 0.000 1.114 39 Y HN 0.277 nan 8.280 nan 0.000 0.525 40 G N 1.591 110.545 108.800 0.256 0.000 2.273 40 G HA2 -0.338 3.622 3.960 0.000 0.000 0.280 40 G HA3 -0.338 3.622 3.960 0.000 0.000 0.280 40 G C 0.108 175.072 174.900 0.106 0.000 1.047 40 G CA 0.421 45.633 45.100 0.187 0.000 0.869 40 G HN 0.334 nan 8.290 nan 0.000 0.502 41 K N -0.472 119.938 120.400 0.016 0.000 2.164 41 K HA 0.788 5.108 4.320 0.000 0.000 0.258 41 K C -0.325 176.074 176.600 -0.335 0.000 0.951 41 K CA -0.942 55.132 56.287 -0.354 0.000 0.844 41 K CB 0.842 33.150 32.500 -0.320 0.000 1.099 41 K HN 0.156 nan 8.250 nan 0.000 0.435 42 L N 2.362 123.321 121.223 -0.440 0.000 2.408 42 L HA 0.416 4.756 4.340 0.000 0.000 0.268 42 L C -1.024 175.646 176.870 -0.334 0.000 0.986 42 L CA -0.564 54.056 54.840 -0.365 0.000 0.820 42 L CB 2.624 44.516 42.059 -0.279 0.000 1.303 42 L HN 0.664 nan 8.230 nan 0.000 0.411 43 T N 4.067 118.444 114.554 -0.295 0.000 2.930 43 T HA 0.589 4.939 4.350 0.000 0.000 0.313 43 T C -0.863 173.684 174.700 -0.255 0.000 1.019 43 T CA -0.433 61.522 62.100 -0.242 0.000 1.004 43 T CB 1.198 69.940 68.868 -0.210 0.000 0.987 43 T HN 0.047 nan 8.240 nan 0.000 0.456 44 L N 2.469 123.531 121.223 -0.268 0.000 2.333 44 L HA 0.711 5.051 4.340 0.000 0.000 0.263 44 L C -0.207 176.346 176.870 -0.528 0.000 1.014 44 L CA -0.925 53.651 54.840 -0.439 0.000 0.820 44 L CB 2.162 43.931 42.059 -0.483 0.000 1.352 44 L HN 0.545 nan 8.230 nan 0.000 0.421 45 K N 1.093 121.050 120.400 -0.740 0.000 2.468 45 K HA 0.671 4.991 4.320 0.000 0.000 0.252 45 K C -1.871 174.300 176.600 -0.715 0.000 0.932 45 K CA -0.366 55.603 56.287 -0.529 0.000 0.794 45 K CB 1.659 34.005 32.500 -0.257 0.000 1.241 45 K HN 0.270 nan 8.250 nan 0.000 0.428 46 F N 3.545 123.458 119.950 -0.061 0.000 2.577 46 F HA 0.581 5.108 4.527 0.000 0.000 0.318 46 F C -0.151 175.698 175.800 0.081 0.000 1.065 46 F CA -1.013 56.991 58.000 0.007 0.000 0.929 46 F CB 1.545 40.552 39.000 0.011 0.000 1.237 46 F HN 0.135 nan 8.300 nan 0.000 0.468 47 I N 1.581 122.419 120.570 0.445 0.000 2.569 47 I HA 0.162 4.332 4.170 0.000 0.000 0.290 47 I C -0.929 175.474 176.117 0.476 0.000 1.088 47 I CA -0.686 60.861 61.300 0.412 0.000 1.047 47 I CB 1.667 39.806 38.000 0.231 0.000 1.237 47 I HN 0.631 nan 8.210 nan 0.000 0.421 48 C N 5.769 125.357 119.300 0.479 0.000 2.373 48 C HA 0.322 4.782 4.460 0.000 0.000 0.354 48 C C 1.787 176.895 174.990 0.197 0.000 1.249 48 C CA -0.013 59.172 59.018 0.278 0.000 1.784 48 C CB -0.540 27.267 27.740 0.112 0.000 2.408 48 C HN 0.971 nan 8.230 nan 0.000 0.542 49 T N 0.700 115.354 114.554 0.166 0.000 3.113 49 T HA -0.040 4.310 4.350 0.000 0.000 0.256 49 T C 1.116 175.870 174.700 0.089 0.000 1.131 49 T CA 1.152 63.323 62.100 0.118 0.000 1.074 49 T CB -0.409 68.520 68.868 0.102 0.000 0.944 49 T HN 0.864 nan 8.240 nan 0.000 0.516 50 T N -2.008 112.602 114.554 0.093 0.000 3.186 50 T HA 0.635 4.985 4.350 0.000 0.000 0.257 50 T C 1.321 176.054 174.700 0.055 0.000 1.029 50 T CA 0.164 62.308 62.100 0.073 0.000 0.916 50 T CB -0.038 68.884 68.868 0.091 0.000 1.041 50 T HN 0.743 nan 8.240 nan 0.000 0.562 51 G N 1.780 110.613 108.800 0.054 0.000 2.952 51 G HA2 -0.087 3.873 3.960 0.000 0.000 0.226 51 G HA3 -0.087 3.873 3.960 0.000 0.000 0.226 51 G C -1.142 173.769 174.900 0.019 0.000 1.462 51 G CA -0.714 44.406 45.100 0.034 0.000 1.157 51 G HN 0.583 nan 8.290 nan 0.000 0.544 52 K N 0.237 120.620 120.400 -0.029 0.000 2.292 52 K HA 0.646 4.966 4.320 0.000 0.000 0.257 52 K C -0.801 175.686 176.600 -0.188 0.000 0.940 52 K CA -0.875 55.362 56.287 -0.083 0.000 0.811 52 K CB 2.625 35.070 32.500 -0.091 0.000 1.120 52 K HN 0.376 nan 8.250 nan 0.000 0.428 53 L N 6.037 127.069 121.223 -0.318 0.000 2.477 53 L HA 0.064 4.404 4.340 0.000 0.000 0.272 53 L C -1.392 175.200 176.870 -0.464 0.000 1.157 53 L CA -1.138 53.356 54.840 -0.577 0.000 0.889 53 L CB 0.494 41.961 42.059 -0.986 0.000 1.158 53 L HN 0.575 nan 8.230 nan 0.000 0.473 54 P HA -0.066 nan 4.420 nan 0.000 0.230 54 P C -0.092 176.991 177.300 -0.361 0.000 1.158 54 P CA 0.795 63.663 63.100 -0.387 0.000 0.769 54 P CB -0.023 31.435 31.700 -0.404 0.000 0.807 55 V N -5.316 114.263 119.914 -0.558 0.000 3.074 55 V HA 0.698 4.819 4.120 0.000 0.000 0.314 55 V C -3.162 172.591 176.094 -0.569 0.000 1.117 55 V CA -3.354 58.568 62.300 -0.629 0.000 1.014 55 V CB 1.408 32.903 31.823 -0.546 0.000 1.057 55 V HN -0.331 nan 8.190 nan 0.000 0.438 56 P HA 0.200 nan 4.420 nan 0.000 0.271 56 P C -0.044 177.216 177.300 -0.066 0.000 1.216 56 P CA 0.193 63.155 63.100 -0.229 0.000 0.776 56 P CB 0.370 31.958 31.700 -0.186 0.000 0.881 57 W N 3.915 125.235 121.300 0.034 0.000 2.304 57 W HA -0.168 4.492 4.660 0.000 0.000 0.315 57 W C -0.620 175.924 176.519 0.042 0.000 1.233 57 W CA 1.398 58.779 57.345 0.060 0.000 1.261 57 W CB -2.448 27.140 29.460 0.213 0.000 1.150 57 W HN 0.547 nan 8.180 nan 0.000 0.494 58 P HA -0.220 nan 4.420 nan 0.000 0.218 58 P C 1.545 178.997 177.300 0.253 0.000 1.146 58 P CA 2.811 66.064 63.100 0.254 0.000 0.813 58 P CB -0.531 31.280 31.700 0.185 0.000 0.778 59 T N -3.980 110.644 114.554 0.117 0.000 3.072 59 T HA -0.025 4.325 4.350 0.000 0.000 0.266 59 T C 1.397 176.363 174.700 0.443 0.000 1.127 59 T CA 0.808 63.063 62.100 0.258 0.000 1.107 59 T CB -0.907 68.046 68.868 0.141 0.000 0.910 59 T HN 0.098 nan 8.240 nan 0.000 0.513 60 L N 0.269 121.669 121.223 0.296 0.000 2.640 60 L HA 0.263 4.603 4.340 0.000 0.000 0.230 60 L C 2.380 179.336 176.870 0.143 0.000 1.123 60 L CA -0.186 54.790 54.840 0.226 0.000 0.900 60 L CB -0.080 42.054 42.059 0.124 0.000 1.146 60 L HN 0.097 nan 8.230 nan 0.000 0.484 61 V N 0.581 120.586 119.914 0.152 0.000 2.233 61 V HA -0.339 3.781 4.120 0.000 0.000 0.247 61 V C 2.808 178.939 176.094 0.062 0.000 1.050 61 V CA 2.820 65.122 62.300 0.003 0.000 1.010 61 V CB -1.024 30.672 31.823 -0.212 0.000 0.637 61 V HN 0.683 nan 8.190 nan 0.000 0.444 62 T N -2.894 111.784 114.554 0.206 0.000 2.803 62 T HA -0.232 4.118 4.350 0.000 0.000 0.269 62 T C 1.724 176.556 174.700 0.220 0.000 1.052 62 T CA 2.134 64.375 62.100 0.234 0.000 1.136 62 T CB -0.712 68.381 68.868 0.374 0.000 0.864 62 T HN 0.483 nan 8.240 nan 0.000 0.467 63 T N 1.946 116.630 114.554 0.216 0.000 2.732 63 T HA 0.257 4.607 4.350 0.000 0.000 0.261 63 T C 1.080 175.834 174.700 0.091 0.000 1.040 63 T CA 0.413 62.611 62.100 0.164 0.000 1.145 63 T CB -0.393 68.568 68.868 0.154 0.000 0.866 63 T HN 0.303 nan 8.240 nan 0.000 0.427 69 Q N -0.168 119.546 119.800 -0.143 0.000 2.576 69 Q HA -0.188 4.152 4.340 0.000 0.000 0.218 69 Q C 2.029 177.658 176.000 -0.620 0.000 0.983 69 Q CA 1.661 57.159 55.803 -0.508 0.000 0.920 69 Q CB -0.238 27.926 28.738 -0.957 0.000 0.973 69 Q HN 1.050 nan 8.270 nan 0.000 0.528 70 C N -1.842 117.246 119.300 -0.353 0.000 2.472 70 C HA 0.041 4.501 4.460 0.000 0.000 0.278 70 C C 1.513 176.081 174.990 -0.702 0.000 1.447 70 C CA -0.416 58.328 59.018 -0.456 0.000 1.773 70 C CB -1.267 26.169 27.740 -0.508 0.000 1.793 70 C HN 0.254 nan 8.230 nan 0.000 0.544 71 F N 2.366 122.175 119.950 -0.236 0.000 2.692 71 F HA 0.216 4.743 4.527 0.000 0.000 0.303 71 F C 1.398 177.162 175.800 -0.061 0.000 1.114 71 F CA -0.080 57.837 58.000 -0.138 0.000 1.361 71 F CB -0.425 38.544 39.000 -0.053 0.000 1.063 71 F HN 0.053 nan 8.300 nan 0.000 0.550 72 S N 0.823 116.560 115.700 0.062 0.000 2.572 72 S HA 0.152 4.622 4.470 0.000 0.000 0.279 72 S C 0.419 175.124 174.600 0.175 0.000 1.341 72 S CA -0.659 57.605 58.200 0.107 0.000 1.043 72 S CB 0.804 64.082 63.200 0.130 0.000 0.887 72 S HN 0.278 nan 8.310 nan 0.000 0.516 73 R N 1.493 122.053 120.500 0.101 0.000 2.298 73 R HA 0.218 4.558 4.340 0.000 0.000 0.310 73 R C -1.607 174.710 176.300 0.028 0.000 1.068 73 R CA -0.159 55.998 56.100 0.094 0.000 0.957 73 R CB 0.247 30.579 30.300 0.053 0.000 1.003 73 R HN 0.613 nan 8.270 nan 0.000 0.454 74 Y N 6.082 126.364 120.300 -0.029 0.000 2.334 74 Y HA 0.319 4.869 4.550 0.000 0.000 0.336 74 Y C -1.825 174.027 175.900 -0.079 0.000 0.960 74 Y CA -2.347 55.713 58.100 -0.067 0.000 1.164 74 Y CB 1.643 40.066 38.460 -0.062 0.000 1.155 74 Y HN 0.616 nan 8.280 nan 0.000 0.478 75 P HA -0.027 nan 4.420 nan 0.000 0.270 75 P C 0.077 177.377 177.300 0.000 0.000 1.221 75 P CA 0.289 63.376 63.100 -0.020 0.000 0.788 75 P CB 0.954 32.626 31.700 -0.046 0.000 0.904 76 D N -0.495 119.950 120.400 0.076 0.000 2.144 76 D HA -0.194 4.446 4.640 0.000 0.000 0.199 76 D C 1.533 177.882 176.300 0.082 0.000 0.984 76 D CA 1.277 55.321 54.000 0.073 0.000 0.834 76 D CB -0.450 40.395 40.800 0.075 0.000 0.955 76 D HN 0.602 nan 8.370 nan 0.000 0.465 77 H N -0.598 118.488 119.070 0.026 0.000 2.556 77 H HA 0.123 4.679 4.556 0.000 0.000 0.268 77 H C 1.012 176.381 175.328 0.069 0.000 0.996 77 H CA 0.500 56.568 56.048 0.032 0.000 1.157 77 H CB -0.240 29.536 29.762 0.023 0.000 1.355 77 H HN 0.238 nan 8.280 nan 0.000 0.597 78 M N 0.215 119.628 119.600 -0.312 0.000 2.347 78 M HA 0.128 4.608 4.480 0.000 0.000 0.302 78 M C 1.099 177.439 176.300 0.067 0.000 1.051 78 M CA -0.245 54.977 55.300 -0.131 0.000 0.988 78 M CB 0.652 33.063 32.600 -0.315 0.000 1.475 78 M HN -0.082 nan 8.290 nan 0.000 0.530 79 K N 1.510 121.903 120.400 -0.011 0.000 2.152 79 K HA -0.129 4.191 4.320 0.000 0.000 0.206 79 K C 1.707 178.213 176.600 -0.156 0.000 1.048 79 K CA 1.341 57.594 56.287 -0.057 0.000 0.933 79 K CB -0.367 32.107 32.500 -0.044 0.000 0.721 79 K HN 0.556 nan 8.250 nan 0.000 0.447 80 R N -0.441 119.917 120.500 -0.237 0.000 2.323 80 R HA 0.035 4.375 4.340 0.000 0.000 0.198 80 R C 0.656 176.703 176.300 -0.421 0.000 0.988 80 R CA 0.839 56.740 56.100 -0.331 0.000 1.041 80 R CB -0.428 29.661 30.300 -0.352 0.000 0.926 80 R HN 0.318 nan 8.270 nan 0.000 0.476 81 H N -0.258 118.744 119.070 -0.114 0.000 2.549 81 H HA 0.146 4.702 4.556 0.000 0.000 0.279 81 H C -0.408 174.811 175.328 -0.182 0.000 1.018 81 H CA -0.375 55.615 56.048 -0.098 0.000 1.175 81 H CB 0.445 30.116 29.762 -0.153 0.000 1.485 81 H HN 0.110 nan 8.280 nan 0.000 0.543 82 D N 0.671 120.867 120.400 -0.340 0.000 2.522 82 D HA -0.065 4.575 4.640 0.000 0.000 0.218 82 D C 0.846 176.950 176.300 -0.328 0.000 1.149 82 D CA -0.324 53.289 54.000 -0.645 0.000 0.981 82 D CB -0.369 39.912 40.800 -0.865 0.000 1.041 82 D HN 0.238 nan 8.370 nan 0.000 0.518 83 F N 3.263 122.945 119.950 -0.446 0.000 2.069 83 F HA -0.209 4.318 4.527 0.000 0.000 0.298 83 F C 1.342 176.893 175.800 -0.415 0.000 1.113 83 F CA 1.478 59.200 58.000 -0.463 0.000 1.214 83 F CB -0.312 38.296 39.000 -0.655 0.000 0.978 83 F HN 0.179 nan 8.300 nan 0.000 0.474 84 F N 1.211 121.067 119.950 -0.156 0.000 2.063 84 F HA -0.277 4.250 4.527 0.000 0.000 0.298 84 F C 2.409 178.075 175.800 -0.223 0.000 1.105 84 F CA 2.173 60.037 58.000 -0.227 0.000 1.215 84 F CB -1.238 37.715 39.000 -0.078 0.000 0.972 84 F HN -0.045 nan 8.300 nan 0.000 0.483 85 K N -0.112 120.230 120.400 -0.097 0.000 2.116 85 K HA -0.060 4.260 4.320 0.000 0.000 0.203 85 K C 2.267 178.852 176.600 -0.025 0.000 1.052 85 K CA 1.284 57.523 56.287 -0.081 0.000 0.952 85 K CB -0.440 31.960 32.500 -0.166 0.000 0.729 85 K HN 0.307 nan 8.250 nan 0.000 0.446 86 S N 0.967 116.571 115.700 -0.159 0.000 2.469 86 S HA -0.074 4.396 4.470 0.000 0.000 0.238 86 S C 1.895 176.388 174.600 -0.178 0.000 0.998 86 S CA 0.944 59.050 58.200 -0.156 0.000 0.957 86 S CB -0.103 62.979 63.200 -0.196 0.000 0.764 86 S HN 0.270 nan 8.310 nan 0.000 0.514 87 A N 0.793 123.460 122.820 -0.254 0.000 2.238 87 A HA 0.462 4.782 4.320 0.000 0.000 0.210 87 A C 0.882 178.473 177.584 0.011 0.000 1.179 87 A CA -0.131 51.789 52.037 -0.195 0.000 0.827 87 A CB -0.216 18.565 19.000 -0.365 0.000 0.856 87 A HN 0.503 nan 8.150 nan 0.000 0.488 88 M N 0.447 120.104 119.600 0.095 0.000 2.255 88 M HA 0.226 4.706 4.480 0.000 0.000 0.336 88 M C -1.662 174.693 176.300 0.091 0.000 1.135 88 M CA -2.165 53.253 55.300 0.197 0.000 1.145 88 M CB 0.185 33.039 32.600 0.424 0.000 1.473 88 M HN 0.026 nan 8.290 nan 0.000 0.462 89 P HA 0.129 nan 4.420 nan 0.000 0.261 89 P C 0.261 177.653 177.300 0.154 0.000 1.268 89 P CA 0.470 63.687 63.100 0.194 0.000 0.833 89 P CB 0.395 32.125 31.700 0.050 0.000 1.231 90 E N 0.698 120.950 120.200 0.086 0.000 2.204 90 E HA 0.122 4.472 4.350 0.000 0.000 0.195 90 E C 1.408 178.046 176.600 0.063 0.000 0.990 90 E CA 1.279 57.718 56.400 0.065 0.000 0.821 90 E CB -0.689 29.040 29.700 0.049 0.000 0.750 90 E HN 0.376 nan 8.360 nan 0.000 0.477 91 G N -0.480 108.364 108.800 0.074 0.000 2.660 91 G HA2 -0.149 3.811 3.960 0.000 0.000 0.215 91 G HA3 -0.149 3.811 3.960 0.000 0.000 0.215 91 G C -0.816 174.148 174.900 0.107 0.000 1.345 91 G CA -0.359 44.748 45.100 0.012 0.000 0.877 91 G HN 0.327 nan 8.290 nan 0.000 0.549 92 Y N -3.951 116.410 120.300 0.102 0.000 2.638 92 Y HA 0.738 5.288 4.550 0.000 0.000 0.335 92 Y C -0.499 175.498 175.900 0.162 0.000 1.155 92 Y CA -1.455 56.742 58.100 0.160 0.000 1.046 92 Y CB 0.999 39.621 38.460 0.270 0.000 1.303 92 Y HN 0.867 nan 8.280 nan 0.000 0.460 93 V N 2.758 122.931 119.914 0.432 0.000 2.370 93 V HA 0.386 4.506 4.120 0.000 0.000 0.283 93 V C -0.552 175.769 176.094 0.378 0.000 1.023 93 V CA -0.456 62.020 62.300 0.293 0.000 0.857 93 V CB 1.214 33.149 31.823 0.187 0.000 0.985 93 V HN 0.825 nan 8.190 nan 0.000 0.443 94 Q N 4.250 124.258 119.800 0.345 0.000 2.293 94 Q HA 0.556 4.896 4.340 0.000 0.000 0.261 94 Q C -0.873 175.247 176.000 0.200 0.000 0.960 94 Q CA -0.494 55.500 55.803 0.318 0.000 0.882 94 Q CB 1.581 30.555 28.738 0.392 0.000 1.275 94 Q HN 0.792 nan 8.270 nan 0.000 0.445 95 E N 3.248 123.547 120.200 0.165 0.000 2.317 95 E HA 0.602 4.952 4.350 0.000 0.000 0.270 95 E C -1.068 175.605 176.600 0.120 0.000 0.885 95 E CA -0.958 55.516 56.400 0.123 0.000 0.760 95 E CB 2.414 32.170 29.700 0.094 0.000 1.227 95 E HN 0.480 nan 8.360 nan 0.000 0.434 96 R N 0.436 120.993 120.500 0.095 0.000 2.739 96 R HA 0.534 4.874 4.340 0.000 0.000 0.271 96 R C -1.226 175.071 176.300 -0.005 0.000 1.010 96 R CA -0.833 55.310 56.100 0.072 0.000 0.897 96 R CB 2.542 32.900 30.300 0.097 0.000 1.236 96 R HN 0.416 nan 8.270 nan 0.000 0.466 97 T N 2.306 116.813 114.554 -0.078 0.000 2.881 97 T HA 0.493 4.843 4.350 0.000 0.000 0.291 97 T C -0.231 174.202 174.700 -0.445 0.000 0.990 97 T CA -0.500 61.429 62.100 -0.285 0.000 0.976 97 T CB 0.882 69.522 68.868 -0.380 0.000 0.970 97 T HN 0.297 nan 8.240 nan 0.000 0.438 98 I N 3.652 123.908 120.570 -0.523 0.000 2.362 98 I HA 0.430 4.600 4.170 0.000 0.000 0.289 98 I C -0.946 174.769 176.117 -0.669 0.000 0.994 98 I CA -0.776 60.115 61.300 -0.682 0.000 1.158 98 I CB 1.061 38.665 38.000 -0.660 0.000 1.315 98 I HN 0.488 nan 8.210 nan 0.000 0.451 99 F N 6.065 125.857 119.950 -0.264 0.000 2.385 99 F HA 0.421 4.948 4.527 0.000 0.000 0.360 99 F C -0.100 175.536 175.800 -0.274 0.000 1.122 99 F CA -0.611 57.292 58.000 -0.163 0.000 1.090 99 F CB 0.640 39.610 39.000 -0.051 0.000 1.150 99 F HN 0.197 nan 8.300 nan 0.000 0.472 100 F N 2.983 122.951 119.950 0.029 0.000 2.420 100 F HA 0.266 4.793 4.527 0.000 0.000 0.352 100 F C 0.849 176.661 175.800 0.020 0.000 1.108 100 F CA -0.713 57.297 58.000 0.016 0.000 1.162 100 F CB 0.740 39.757 39.000 0.028 0.000 1.118 100 F HN 0.302 nan 8.300 nan 0.000 0.510 101 K N 3.327 123.822 120.400 0.159 0.000 2.451 101 K HA -0.060 4.260 4.320 0.000 0.000 0.280 101 K C 0.026 176.672 176.600 0.078 0.000 1.020 101 K CA 0.347 56.687 56.287 0.087 0.000 1.008 101 K CB 0.230 32.764 32.500 0.058 0.000 0.917 101 K HN 0.696 nan 8.250 nan 0.000 0.478 102 D N 1.850 122.269 120.400 0.031 0.000 2.911 102 D HA -0.221 4.419 4.640 0.000 0.000 0.227 102 D C -0.341 175.967 176.300 0.014 0.000 1.164 102 D CA 1.340 55.349 54.000 0.014 0.000 0.782 102 D CB -0.381 40.432 40.800 0.022 0.000 1.094 102 D HN 0.651 nan 8.370 nan 0.000 0.425 103 D N -2.283 118.120 120.400 0.004 0.000 3.057 103 D HA 0.540 5.180 4.640 0.000 0.000 0.328 103 D C 0.752 176.914 176.300 -0.230 0.000 1.317 103 D CA 0.232 54.197 54.000 -0.059 0.000 0.973 103 D CB 0.681 41.504 40.800 0.039 0.000 1.424 103 D HN 0.026 nan 8.370 nan 0.000 0.569 104 G N -0.811 107.554 108.800 -0.725 0.000 2.531 104 G HA2 0.526 4.486 3.960 0.000 0.000 0.253 104 G HA3 0.526 4.486 3.960 0.000 0.000 0.253 104 G C -0.615 173.846 174.900 -0.731 0.000 1.439 104 G CA -0.261 44.164 45.100 -1.125 0.000 1.056 104 G HN 0.702 nan 8.290 nan 0.000 0.555 105 N N -3.200 115.167 118.700 -0.554 0.000 2.405 105 N HA 0.413 5.153 4.740 0.000 0.000 0.274 105 N C -1.966 173.804 175.510 0.433 0.000 1.170 105 N CA -0.803 52.294 53.050 0.079 0.000 0.848 105 N CB 1.710 40.232 38.487 0.058 0.000 1.629 105 N HN 0.301 nan 8.380 nan 0.000 0.481 106 Y N 0.275 120.770 120.300 0.325 0.000 2.361 106 Y HA 0.582 5.132 4.550 0.000 0.000 0.332 106 Y C -0.210 175.710 175.900 0.035 0.000 1.101 106 Y CA -0.974 57.270 58.100 0.240 0.000 1.137 106 Y CB 1.779 40.400 38.460 0.269 0.000 1.207 106 Y HN 0.597 nan 8.280 nan 0.000 0.463 107 K N 1.458 121.969 120.400 0.186 0.000 2.413 107 K HA 0.554 4.874 4.320 0.000 0.000 0.257 107 K C -0.760 175.879 176.600 0.065 0.000 0.946 107 K CA -0.425 55.903 56.287 0.068 0.000 0.823 107 K CB 1.152 33.683 32.500 0.051 0.000 1.109 107 K HN 0.740 nan 8.250 nan 0.000 0.427 108 T N 0.278 114.868 114.554 0.060 0.000 2.916 108 T HA 0.662 5.012 4.350 0.000 0.000 0.292 108 T C -0.916 173.819 174.700 0.059 0.000 1.055 108 T CA -1.018 61.115 62.100 0.054 0.000 1.009 108 T CB 1.657 70.573 68.868 0.079 0.000 1.118 108 T HN 0.481 nan 8.240 nan 0.000 0.497 109 R N 0.605 121.136 120.500 0.052 0.000 2.515 109 R HA 0.658 4.998 4.340 0.000 0.000 0.278 109 R C -1.929 174.407 176.300 0.060 0.000 1.107 109 R CA -0.536 55.602 56.100 0.063 0.000 0.945 109 R CB 1.598 31.927 30.300 0.047 0.000 1.219 109 R HN 1.105 nan 8.270 nan 0.000 0.434 110 A N 3.405 126.276 122.820 0.085 0.000 2.539 110 A HA 0.542 4.862 4.320 0.000 0.000 0.296 110 A C -1.422 176.203 177.584 0.068 0.000 1.073 110 A CA -0.755 51.324 52.037 0.070 0.000 0.700 110 A CB 1.988 21.035 19.000 0.079 0.000 1.296 110 A HN 0.734 nan 8.150 nan 0.000 0.405 111 E N 0.473 120.688 120.200 0.025 0.000 2.129 111 E HA 0.445 4.795 4.350 0.000 0.000 0.268 111 E C -1.170 175.380 176.600 -0.084 0.000 0.900 111 E CA -0.593 55.800 56.400 -0.012 0.000 0.755 111 E CB 2.185 31.885 29.700 0.000 0.000 1.117 111 E HN 0.585 nan 8.360 nan 0.000 0.410 112 V N 3.975 123.748 119.914 -0.235 0.000 2.417 112 V HA 0.699 4.819 4.120 0.000 0.000 0.291 112 V C -0.912 174.964 176.094 -0.362 0.000 1.024 112 V CA -0.092 62.014 62.300 -0.323 0.000 0.861 112 V CB 0.720 32.309 31.823 -0.390 0.000 0.985 112 V HN 0.774 nan 8.190 nan 0.000 0.436 113 K N 4.395 124.661 120.400 -0.224 0.000 2.711 113 K HA 0.446 4.766 4.320 0.000 0.000 0.294 113 K C -1.771 174.741 176.600 -0.145 0.000 1.037 113 K CA -0.904 55.299 56.287 -0.140 0.000 0.858 113 K CB 0.987 33.458 32.500 -0.047 0.000 1.521 113 K HN 0.405 nan 8.250 nan 0.000 0.386 114 F N 1.430 121.369 119.950 -0.018 0.000 2.412 114 F HA 0.269 4.796 4.527 0.000 0.000 0.348 114 F C 0.109 175.900 175.800 -0.016 0.000 1.102 114 F CA 0.204 58.193 58.000 -0.019 0.000 1.196 114 F CB 1.409 40.380 39.000 -0.049 0.000 1.144 114 F HN 0.408 nan 8.300 nan 0.000 0.541 115 E N 2.510 122.817 120.200 0.179 0.000 2.331 115 E HA 0.446 4.796 4.350 0.000 0.000 0.243 115 E C 0.473 177.146 176.600 0.121 0.000 0.925 115 E CA -0.156 56.310 56.400 0.109 0.000 0.760 115 E CB 1.098 30.831 29.700 0.055 0.000 1.254 115 E HN 0.872 nan 8.360 nan 0.000 0.419 116 G N 3.851 112.715 108.800 0.107 0.000 2.552 116 G HA2 -0.318 3.642 3.960 0.000 0.000 0.267 116 G HA3 -0.318 3.642 3.960 0.000 0.000 0.267 116 G C 0.302 175.262 174.900 0.099 0.000 1.174 116 G CA 0.254 45.396 45.100 0.070 0.000 0.955 116 G HN 0.646 nan 8.290 nan 0.000 0.546 117 D N 0.586 121.051 120.400 0.108 0.000 2.462 117 D HA 0.320 4.960 4.640 0.000 0.000 0.221 117 D C 0.509 176.968 176.300 0.265 0.000 1.173 117 D CA 0.829 54.905 54.000 0.126 0.000 0.831 117 D CB 0.191 41.014 40.800 0.039 0.000 1.001 117 D HN 0.435 nan 8.370 nan 0.000 0.499 118 T N 1.587 116.299 114.554 0.263 0.000 2.797 118 T HA 0.268 4.618 4.350 0.000 0.000 0.279 118 T C -0.394 174.299 174.700 -0.012 0.000 0.991 118 T CA -0.736 61.449 62.100 0.142 0.000 0.979 118 T CB 2.040 70.948 68.868 0.067 0.000 0.943 118 T HN 0.069 nan 8.240 nan 0.000 0.444 119 L N 5.203 126.310 121.223 -0.192 0.000 2.315 119 L HA 0.546 4.886 4.340 0.000 0.000 0.283 119 L C -0.398 176.383 176.870 -0.149 0.000 1.089 119 L CA -0.086 54.486 54.840 -0.446 0.000 0.833 119 L CB 0.673 42.596 42.059 -0.226 0.000 1.170 119 L HN 0.433 nan 8.230 nan 0.000 0.442 120 V N 6.766 126.596 119.914 -0.140 0.000 2.581 120 V HA 0.490 4.610 4.120 0.000 0.000 0.303 120 V C -0.500 175.567 176.094 -0.045 0.000 1.041 120 V CA -0.707 61.562 62.300 -0.050 0.000 0.907 120 V CB 2.096 33.904 31.823 -0.025 0.000 0.994 120 V HN 0.909 nan 8.190 nan 0.000 0.442 121 N N 5.245 123.948 118.700 0.005 0.000 2.569 121 N HA 0.458 5.198 4.740 0.000 0.000 0.254 121 N C -0.843 174.688 175.510 0.035 0.000 1.004 121 N CA -0.425 52.637 53.050 0.019 0.000 0.904 121 N CB 0.955 39.482 38.487 0.066 0.000 1.165 121 N HN 0.684 nan 8.380 nan 0.000 0.513 122 R N 3.478 123.988 120.500 0.017 0.000 2.295 122 R HA 0.572 4.912 4.340 0.000 0.000 0.324 122 R C -0.334 175.978 176.300 0.020 0.000 0.968 122 R CA -0.480 55.632 56.100 0.020 0.000 0.837 122 R CB 1.218 31.524 30.300 0.010 0.000 1.133 122 R HN 0.492 nan 8.270 nan 0.000 0.450 123 I N 1.569 122.148 120.570 0.016 0.000 2.785 123 I HA 0.352 4.522 4.170 0.000 0.000 0.302 123 I C -0.251 175.850 176.117 -0.027 0.000 1.069 123 I CA -0.933 60.372 61.300 0.009 0.000 1.045 123 I CB 2.371 40.381 38.000 0.017 0.000 1.236 123 I HN 0.602 nan 8.210 nan 0.000 0.429 124 E N 5.836 126.018 120.200 -0.031 0.000 2.275 124 E HA 0.664 5.014 4.350 0.000 0.000 0.270 124 E C -1.870 174.686 176.600 -0.073 0.000 0.882 124 E CA -0.840 55.518 56.400 -0.071 0.000 0.758 124 E CB 3.101 32.769 29.700 -0.054 0.000 1.195 124 E HN 0.609 nan 8.360 nan 0.000 0.419 125 L N 2.573 123.713 121.223 -0.138 0.000 2.386 125 L HA 0.622 4.962 4.340 0.000 0.000 0.271 125 L C -1.511 175.274 176.870 -0.142 0.000 0.993 125 L CA -0.753 54.005 54.840 -0.138 0.000 0.819 125 L CB 1.827 43.758 42.059 -0.214 0.000 1.294 125 L HN 0.734 nan 8.230 nan 0.000 0.414 126 K N 3.441 123.810 120.400 -0.053 0.000 2.507 126 K HA 0.687 5.007 4.320 0.000 0.000 0.252 126 K C -0.990 175.686 176.600 0.127 0.000 0.943 126 K CA -0.507 55.783 56.287 0.005 0.000 0.808 126 K CB 1.912 34.425 32.500 0.022 0.000 1.142 126 K HN 0.753 nan 8.250 nan 0.000 0.426 127 G N 4.930 113.850 108.800 0.200 0.000 2.470 127 G HA2 0.648 4.608 3.960 0.000 0.000 0.320 127 G HA3 0.648 4.608 3.960 0.000 0.000 0.320 127 G C -0.627 174.554 174.900 0.468 0.000 1.245 127 G CA -0.837 44.582 45.100 0.532 0.000 0.935 127 G HN 0.666 nan 8.290 nan 0.000 0.476 128 I N -1.249 119.569 120.570 0.413 0.000 3.145 128 I HA 0.654 4.824 4.170 0.000 0.000 0.313 128 I C -0.465 175.705 176.117 0.088 0.000 1.122 128 I CA -1.165 60.278 61.300 0.238 0.000 0.987 128 I CB 2.458 40.531 38.000 0.121 0.000 1.236 128 I HN 0.391 nan 8.210 nan 0.000 0.453 129 D N 0.543 120.977 120.400 0.056 0.000 2.945 129 D HA -0.206 4.434 4.640 0.000 0.000 0.225 129 D C -0.737 175.484 176.300 -0.131 0.000 1.158 129 D CA 1.157 55.127 54.000 -0.050 0.000 0.805 129 D CB -1.464 39.275 40.800 -0.102 0.000 1.098 129 D HN 0.392 nan 8.370 nan 0.000 0.426 130 F N 0.898 120.870 119.950 0.037 0.000 2.427 130 F HA 0.235 4.762 4.527 0.000 0.000 0.352 130 F C 1.608 177.409 175.800 0.003 0.000 1.100 130 F CA -0.292 57.709 58.000 0.002 0.000 1.191 130 F CB 0.774 39.757 39.000 -0.028 0.000 1.128 130 F HN -0.409 nan 8.300 nan 0.000 0.533 131 K N 2.240 122.728 120.400 0.146 0.000 2.350 131 K HA 0.005 4.325 4.320 0.000 0.000 0.279 131 K C 0.849 177.506 176.600 0.095 0.000 1.027 131 K CA -0.127 56.213 56.287 0.088 0.000 0.969 131 K CB 0.942 33.474 32.500 0.054 0.000 0.954 131 K HN 0.571 nan 8.250 nan 0.000 0.474 132 E N 2.086 122.330 120.200 0.073 0.000 2.047 132 E HA -0.186 4.164 4.350 0.000 0.000 0.191 132 E C 0.676 177.301 176.600 0.042 0.000 0.987 132 E CA 1.793 58.229 56.400 0.060 0.000 0.799 132 E CB 0.107 29.839 29.700 0.054 0.000 0.752 132 E HN 0.644 nan 8.360 nan 0.000 0.449 133 D N -0.894 119.528 120.400 0.037 0.000 2.319 133 D HA 0.095 4.735 4.640 0.000 0.000 0.230 133 D C 0.787 177.104 176.300 0.029 0.000 1.094 133 D CA 0.240 54.258 54.000 0.030 0.000 0.856 133 D CB -0.473 40.342 40.800 0.025 0.000 0.915 133 D HN 0.142 nan 8.370 nan 0.000 0.517 134 G N 0.051 108.871 108.800 0.033 0.000 2.588 134 G HA2 0.032 3.993 3.960 0.000 0.000 0.281 134 G HA3 0.032 3.993 3.960 0.000 0.000 0.281 134 G C 0.900 175.807 174.900 0.012 0.000 1.236 134 G CA -0.603 44.516 45.100 0.032 0.000 0.969 134 G HN -0.043 nan 8.290 nan 0.000 0.504 135 N N -0.673 118.035 118.700 0.012 0.000 2.244 135 N HA -0.095 4.646 4.740 0.000 0.000 0.183 135 N C 2.140 177.597 175.510 -0.087 0.000 1.016 135 N CA 0.740 53.785 53.050 -0.008 0.000 0.866 135 N CB -0.114 38.389 38.487 0.027 0.000 0.980 135 N HN 0.377 nan 8.380 nan 0.000 0.430 136 I N 1.208 121.702 120.570 -0.127 0.000 2.130 136 I HA -0.149 4.021 4.170 0.000 0.000 0.234 136 I C 2.307 178.206 176.117 -0.362 0.000 1.067 136 I CA 0.836 61.953 61.300 -0.305 0.000 1.339 136 I CB -0.638 37.097 38.000 -0.442 0.000 1.073 136 I HN -0.012 nan 8.210 nan 0.000 0.405 137 L N 0.179 121.267 121.223 -0.224 0.000 2.141 137 L HA -0.086 4.254 4.340 0.000 0.000 0.209 137 L C 2.358 179.200 176.870 -0.047 0.000 1.094 137 L CA 1.330 56.063 54.840 -0.177 0.000 0.763 137 L CB -1.207 40.816 42.059 -0.059 0.000 0.908 137 L HN 0.440 nan 8.230 nan 0.000 0.437 138 G N -2.125 106.663 108.800 -0.020 0.000 2.776 138 G HA2 -0.176 3.784 3.960 0.000 0.000 0.209 138 G HA3 -0.176 3.784 3.960 0.000 0.000 0.209 138 G C 0.169 175.140 174.900 0.119 0.000 1.145 138 G CA -0.046 45.085 45.100 0.052 0.000 0.791 138 G HN 0.602 nan 8.290 nan 0.000 0.530 139 H N -1.308 117.718 119.070 -0.073 0.000 2.677 139 H HA -0.134 4.422 4.556 0.000 0.000 0.321 139 H C 1.290 176.604 175.328 -0.023 0.000 1.171 139 H CA 1.110 57.121 56.048 -0.062 0.000 1.139 139 H CB -1.222 28.499 29.762 -0.070 0.000 1.515 139 H HN 0.433 nan 8.280 nan 0.000 0.423 140 K N -0.043 120.382 120.400 0.042 0.000 2.387 140 K HA 0.143 4.463 4.320 0.000 0.000 0.198 140 K C -0.106 176.526 176.600 0.054 0.000 1.022 140 K CA -0.253 56.064 56.287 0.051 0.000 1.128 140 K CB 0.675 33.198 32.500 0.039 0.000 0.853 140 K HN 0.033 nan 8.250 nan 0.000 0.523 141 L N 1.983 123.232 121.223 0.044 0.000 2.326 141 L HA 0.150 4.490 4.340 0.000 0.000 0.278 141 L C 0.432 177.368 176.870 0.110 0.000 1.092 141 L CA -0.005 54.871 54.840 0.061 0.000 0.810 141 L CB 0.808 42.870 42.059 0.004 0.000 1.153 141 L HN 0.071 nan 8.230 nan 0.000 0.439 142 E N 1.346 121.618 120.200 0.120 0.000 2.390 142 E HA -0.037 4.314 4.350 0.000 0.000 0.261 142 E C -1.023 175.703 176.600 0.210 0.000 1.076 142 E CA -0.194 56.296 56.400 0.150 0.000 0.905 142 E CB 0.565 30.337 29.700 0.119 0.000 0.984 142 E HN 0.400 nan 8.360 nan 0.000 0.427 143 Y N 4.309 124.667 120.300 0.097 0.000 2.736 143 Y HA 0.098 4.648 4.550 0.000 0.000 0.339 143 Y C -0.743 175.231 175.900 0.124 0.000 1.301 143 Y CA -0.247 57.922 58.100 0.115 0.000 1.676 143 Y CB -0.742 37.770 38.460 0.087 0.000 1.725 143 Y HN 0.501 nan 8.280 nan 0.000 0.466 144 N N 0.853 119.561 118.700 0.014 0.000 3.364 144 N HA 0.387 5.127 4.740 0.000 0.000 0.294 144 N C -2.328 173.280 175.510 0.162 0.000 1.562 144 N CA -0.952 52.117 53.050 0.031 0.000 0.862 144 N CB 1.299 39.834 38.487 0.080 0.000 1.691 144 N HN 0.136 nan 8.380 nan 0.000 0.572 145 Y N -1.206 119.105 120.300 0.019 0.000 2.609 145 Y HA 0.523 5.073 4.550 0.000 0.000 0.336 145 Y C -1.191 174.742 175.900 0.056 0.000 1.129 145 Y CA -0.697 57.450 58.100 0.078 0.000 1.040 145 Y CB 1.871 40.372 38.460 0.067 0.000 1.310 145 Y HN 0.635 nan 8.280 nan 0.000 0.460 146 N N 0.037 118.681 118.700 -0.094 0.000 2.671 146 N HA 0.512 5.252 4.740 0.000 0.000 0.303 146 N C -1.424 173.945 175.510 -0.234 0.000 1.277 146 N CA -0.657 52.304 53.050 -0.148 0.000 0.933 146 N CB 1.679 40.015 38.487 -0.253 0.000 1.190 146 N HN 0.449 nan 8.380 nan 0.000 0.600 147 S N -0.607 114.828 115.700 -0.442 0.000 2.475 147 S HA 0.545 5.016 4.470 0.000 0.000 0.298 147 S C -0.960 173.197 174.600 -0.739 0.000 1.119 147 S CA -0.491 57.480 58.200 -0.382 0.000 1.085 147 S CB 0.536 63.637 63.200 -0.164 0.000 1.028 147 S HN 0.462 nan 8.310 nan 0.000 0.489 148 H N 0.490 119.554 119.070 -0.010 0.000 2.977 148 H HA 0.536 5.092 4.556 0.000 0.000 0.350 148 H C -0.867 174.390 175.328 -0.118 0.000 1.238 148 H CA -1.040 54.979 56.048 -0.049 0.000 1.124 148 H CB 1.000 30.749 29.762 -0.023 0.000 1.866 148 H HN 0.369 nan 8.280 nan 0.000 0.550 149 N N 0.523 119.193 118.700 -0.049 0.000 2.342 149 N HA 0.292 5.032 4.740 0.000 0.000 0.293 149 N C -1.159 174.080 175.510 -0.453 0.000 1.026 149 N CA -0.536 52.344 53.050 -0.283 0.000 0.857 149 N CB 2.566 40.708 38.487 -0.574 0.000 1.256 149 N HN 0.203 nan 8.380 nan 0.000 0.484 150 V N 3.725 123.350 119.914 -0.482 0.000 2.334 150 V HA 0.227 4.348 4.120 0.000 0.000 0.267 150 V C -0.446 175.415 176.094 -0.388 0.000 1.040 150 V CA -0.619 61.362 62.300 -0.532 0.000 0.866 150 V CB -0.837 30.611 31.823 -0.625 0.000 1.019 150 V HN 0.452 nan 8.190 nan 0.000 0.468 151 Y N 4.948 125.276 120.300 0.047 0.000 2.425 151 Y HA 0.438 4.989 4.550 0.000 0.000 0.331 151 Y C 0.515 176.417 175.900 0.003 0.000 1.157 151 Y CA -0.037 58.092 58.100 0.048 0.000 1.372 151 Y CB 0.523 39.008 38.460 0.041 0.000 1.253 151 Y HN 0.407 nan 8.280 nan 0.000 0.536 152 I N 5.456 126.025 120.570 -0.001 0.000 2.608 152 I HA 0.530 4.700 4.170 0.000 0.000 0.295 152 I C -0.528 175.528 176.117 -0.102 0.000 1.049 152 I CA -1.015 60.214 61.300 -0.117 0.000 1.063 152 I CB 2.025 39.821 38.000 -0.340 0.000 1.248 152 I HN 0.666 nan 8.210 nan 0.000 0.424 153 M N 4.208 123.771 119.600 -0.062 0.000 2.471 153 M HA 0.745 5.225 4.480 0.000 0.000 0.284 153 M C -1.567 174.698 176.300 -0.059 0.000 1.203 153 M CA -0.645 54.639 55.300 -0.026 0.000 0.915 153 M CB 2.130 34.739 32.600 0.015 0.000 1.734 153 M HN 0.494 nan 8.290 nan 0.000 0.485 154 A N 1.112 123.911 122.820 -0.036 0.000 2.386 154 A HA 0.453 4.773 4.320 0.000 0.000 0.248 154 A C -0.608 176.941 177.584 -0.059 0.000 1.082 154 A CA 0.020 52.017 52.037 -0.067 0.000 0.789 154 A CB 0.216 19.206 19.000 -0.017 0.000 1.025 154 A HN 0.824 nan 8.150 nan 0.000 0.490 155 D N 0.698 121.046 120.400 -0.086 0.000 2.412 155 D HA 0.187 4.827 4.640 0.000 0.000 0.276 155 D C 0.867 177.144 176.300 -0.039 0.000 1.196 155 D CA -0.310 53.657 54.000 -0.056 0.000 0.905 155 D CB 0.612 41.369 40.800 -0.072 0.000 1.081 155 D HN 0.599 nan 8.370 nan 0.000 0.502 156 K N 1.618 122.008 120.400 -0.016 0.000 2.113 156 K HA -0.231 4.089 4.320 0.000 0.000 0.208 156 K C 1.710 178.313 176.600 0.004 0.000 1.047 156 K CA 1.392 57.679 56.287 -0.001 0.000 0.928 156 K CB 0.232 32.737 32.500 0.008 0.000 0.716 156 K HN 0.405 nan 8.250 nan 0.000 0.446 157 Q N 0.660 120.462 119.800 0.003 0.000 2.061 157 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 157 Q C 1.292 177.299 176.000 0.010 0.000 0.984 157 Q CA 1.783 57.590 55.803 0.008 0.000 0.846 157 Q CB 0.078 28.820 28.738 0.007 0.000 0.902 157 Q HN 0.164 nan 8.270 nan 0.000 0.421 158 K N -0.118 120.284 120.400 0.003 0.000 2.404 158 K HA 0.018 4.338 4.320 0.000 0.000 0.194 158 K C -0.015 176.596 176.600 0.019 0.000 1.023 158 K CA 0.349 56.642 56.287 0.010 0.000 1.094 158 K CB 0.351 32.853 32.500 0.003 0.000 0.841 158 K HN 0.261 nan 8.250 nan 0.000 0.523 159 N N -0.401 118.308 118.700 0.015 0.000 2.754 159 N HA -0.156 4.584 4.740 0.000 0.000 0.248 159 N C -0.515 175.025 175.510 0.050 0.000 1.093 159 N CA 0.984 54.059 53.050 0.042 0.000 0.699 159 N CB -1.015 37.512 38.487 0.067 0.000 1.016 159 N HN 0.430 nan 8.380 nan 0.000 0.552 160 G N -1.116 107.631 108.800 -0.089 0.000 3.039 160 G HA2 0.765 4.725 3.960 0.000 0.000 0.202 160 G HA3 0.765 4.725 3.960 0.000 0.000 0.202 160 G C -0.516 174.069 174.900 -0.526 0.000 1.151 160 G CA -0.200 44.670 45.100 -0.382 0.000 0.836 160 G HN 0.555 nan 8.290 nan 0.000 0.598 161 I N -3.069 117.100 120.570 -0.668 0.000 3.174 161 I HA 0.845 5.015 4.170 0.000 0.000 0.313 161 I C -1.279 174.686 176.117 -0.253 0.000 1.155 161 I CA -1.208 59.824 61.300 -0.447 0.000 0.977 161 I CB 2.571 40.218 38.000 -0.588 0.000 1.248 161 I HN 0.309 nan 8.210 nan 0.000 0.453 162 K N 1.485 121.808 120.400 -0.129 0.000 2.385 162 K HA 0.915 5.235 4.320 0.000 0.000 0.248 162 K C -1.295 175.314 176.600 0.015 0.000 0.955 162 K CA -0.799 55.472 56.287 -0.028 0.000 0.816 162 K CB 2.468 34.974 32.500 0.010 0.000 1.250 162 K HN 0.884 nan 8.250 nan 0.000 0.434 163 A N 1.586 124.461 122.820 0.090 0.000 2.594 163 A HA 0.718 5.038 4.320 0.000 0.000 0.291 163 A C -1.807 175.897 177.584 0.201 0.000 1.105 163 A CA -0.845 51.285 52.037 0.155 0.000 0.694 163 A CB 1.404 20.519 19.000 0.192 0.000 1.291 163 A HN 0.897 nan 8.150 nan 0.000 0.410 164 N N -1.406 117.464 118.700 0.282 0.000 2.636 164 N HA 0.788 5.528 4.740 0.000 0.000 0.261 164 N C -0.962 174.779 175.510 0.385 0.000 1.195 164 N CA -0.573 52.564 53.050 0.145 0.000 0.902 164 N CB 1.388 39.855 38.487 -0.033 0.000 1.627 164 N HN 1.329 nan 8.380 nan 0.000 0.491 165 F N -2.542 117.352 119.950 -0.094 0.000 2.807 165 F HA 0.618 5.145 4.527 0.000 0.000 0.316 165 F C -1.539 174.187 175.800 -0.123 0.000 1.162 165 F CA -1.019 56.950 58.000 -0.051 0.000 0.910 165 F CB 1.365 40.309 39.000 -0.093 0.000 1.314 165 F HN 0.608 nan 8.300 nan 0.000 0.454 166 K N 2.104 122.515 120.400 0.019 0.000 2.413 166 K HA 0.635 4.955 4.320 0.000 0.000 0.257 166 K C -1.515 174.998 176.600 -0.145 0.000 0.946 166 K CA -0.652 55.583 56.287 -0.088 0.000 0.823 166 K CB 1.204 33.688 32.500 -0.028 0.000 1.109 166 K HN 0.627 nan 8.250 nan 0.000 0.427 167 I N 3.928 124.321 120.570 -0.296 0.000 2.428 167 I HA 0.344 4.514 4.170 0.000 0.000 0.296 167 I C 0.141 176.006 176.117 -0.421 0.000 0.985 167 I CA -0.664 60.251 61.300 -0.640 0.000 1.260 167 I CB 1.513 39.158 38.000 -0.591 0.000 1.389 167 I HN 0.573 nan 8.210 nan 0.000 0.484 168 R N 4.933 125.269 120.500 -0.274 0.000 2.310 168 R HA 0.429 4.769 4.340 0.000 0.000 0.324 168 R C -0.834 175.303 176.300 -0.271 0.000 0.955 168 R CA -0.733 55.276 56.100 -0.151 0.000 0.830 168 R CB 1.447 31.756 30.300 0.014 0.000 1.154 168 R HN 0.490 nan 8.270 nan 0.000 0.458 169 H N 1.844 120.903 119.070 -0.019 0.000 2.459 169 H HA 0.230 4.786 4.556 0.000 0.000 0.332 169 H C -0.301 175.030 175.328 0.005 0.000 1.094 169 H CA -0.840 55.190 56.048 -0.030 0.000 1.224 169 H CB 1.394 31.180 29.762 0.041 0.000 1.449 169 H HN 0.342 nan 8.280 nan 0.000 0.484 170 N N 3.467 122.242 118.700 0.125 0.000 2.420 170 N HA 0.129 4.869 4.740 0.000 0.000 0.262 170 N C 0.398 175.967 175.510 0.097 0.000 1.144 170 N CA -0.068 53.034 53.050 0.086 0.000 0.952 170 N CB 0.747 39.272 38.487 0.063 0.000 1.081 170 N HN 0.445 nan 8.380 nan 0.000 0.480 171 I N 1.105 121.725 120.570 0.083 0.000 2.713 171 I HA 0.050 4.220 4.170 0.000 0.000 0.300 171 I C 1.686 177.840 176.117 0.062 0.000 1.009 171 I CA -0.434 60.910 61.300 0.073 0.000 1.305 171 I CB 0.897 38.934 38.000 0.063 0.000 1.430 171 I HN 0.473 nan 8.210 nan 0.000 0.546 172 E N 1.881 122.116 120.200 0.059 0.000 2.118 172 E HA -0.240 4.110 4.350 0.000 0.000 0.195 172 E C 1.143 177.769 176.600 0.043 0.000 0.992 172 E CA 1.460 57.892 56.400 0.053 0.000 0.804 172 E CB -0.039 29.692 29.700 0.052 0.000 0.741 172 E HN 0.709 nan 8.360 nan 0.000 0.458 173 D N -0.980 119.444 120.400 0.039 0.000 2.378 173 D HA -0.058 4.582 4.640 0.000 0.000 0.227 173 D C 1.276 177.594 176.300 0.030 0.000 1.012 173 D CA 0.990 55.009 54.000 0.032 0.000 0.905 173 D CB 0.364 41.181 40.800 0.029 0.000 0.895 173 D HN 0.304 nan 8.370 nan 0.000 0.532 174 G N 0.016 108.837 108.800 0.034 0.000 2.254 174 G HA2 -0.294 3.666 3.960 0.000 0.000 0.225 174 G HA3 -0.294 3.666 3.960 0.000 0.000 0.225 174 G C 0.582 175.501 174.900 0.031 0.000 1.003 174 G CA 0.339 45.458 45.100 0.030 0.000 0.622 174 G HN 0.695 nan 8.290 nan 0.000 0.507 175 S N -0.680 115.041 115.700 0.034 0.000 2.640 175 S HA 0.759 5.229 4.470 0.000 0.000 0.262 175 S C 0.096 174.723 174.600 0.044 0.000 1.232 175 S CA -0.025 58.195 58.200 0.034 0.000 0.988 175 S CB 2.193 65.413 63.200 0.034 0.000 1.034 175 S HN 1.092 nan 8.310 nan 0.000 0.569 176 V N 1.013 120.954 119.914 0.045 0.000 2.823 176 V HA 0.543 4.663 4.120 0.000 0.000 0.312 176 V C -1.015 175.121 176.094 0.071 0.000 1.072 176 V CA -0.612 61.721 62.300 0.055 0.000 0.937 176 V CB 1.993 33.836 31.823 0.033 0.000 1.013 176 V HN 0.938 nan 8.190 nan 0.000 0.430 177 Q N 4.128 123.993 119.800 0.109 0.000 2.368 177 Q HA 0.552 4.892 4.340 0.000 0.000 0.263 177 Q C -1.436 174.640 176.000 0.127 0.000 1.009 177 Q CA -0.150 55.740 55.803 0.144 0.000 0.818 177 Q CB 1.302 30.167 28.738 0.212 0.000 1.239 177 Q HN 0.693 nan 8.270 nan 0.000 0.464 178 L N 2.715 123.980 121.223 0.069 0.000 2.380 178 L HA 0.688 5.028 4.340 0.000 0.000 0.273 178 L C -0.194 176.656 176.870 -0.033 0.000 1.138 178 L CA -0.700 54.139 54.840 -0.001 0.000 0.832 178 L CB 1.109 43.165 42.059 -0.006 0.000 1.124 178 L HN 0.800 nan 8.230 nan 0.000 0.454 179 A N 2.981 125.706 122.820 -0.158 0.000 2.363 179 A HA 0.302 4.622 4.320 0.000 0.000 0.296 179 A C -0.751 176.664 177.584 -0.283 0.000 1.237 179 A CA -0.661 51.135 52.037 -0.401 0.000 0.773 179 A CB 0.498 19.142 19.000 -0.593 0.000 1.153 179 A HN 0.676 nan 8.150 nan 0.000 0.473 180 D N 1.852 122.117 120.400 -0.226 0.000 2.317 180 D HA 0.247 4.887 4.640 0.000 0.000 0.252 180 D C -0.634 175.439 176.300 -0.378 0.000 1.174 180 D CA 0.598 54.490 54.000 -0.180 0.000 0.866 180 D CB 0.562 41.432 40.800 0.116 0.000 1.127 180 D HN 0.592 nan 8.370 nan 0.000 0.467 181 H N 1.819 120.425 119.070 -0.774 0.000 2.458 181 H HA 0.324 4.880 4.556 0.000 0.000 0.330 181 H C -0.836 173.917 175.328 -0.958 0.000 1.111 181 H CA -0.200 55.344 56.048 -0.840 0.000 1.245 181 H CB 0.766 29.713 29.762 -1.358 0.000 1.456 181 H HN 0.315 nan 8.280 nan 0.000 0.488 182 Y N 1.084 121.302 120.300 -0.136 0.000 2.346 182 Y HA 0.287 4.837 4.550 0.000 0.000 0.332 182 Y C -0.043 175.859 175.900 0.004 0.000 0.985 182 Y CA -0.667 57.411 58.100 -0.036 0.000 1.112 182 Y CB 1.705 40.156 38.460 -0.016 0.000 1.170 182 Y HN 0.548 nan 8.280 nan 0.000 0.447 183 Q N 2.497 122.387 119.800 0.150 0.000 2.399 183 Q HA 0.651 4.991 4.340 0.000 0.000 0.276 183 Q C -1.642 174.430 176.000 0.120 0.000 1.098 183 Q CA -1.121 54.776 55.803 0.157 0.000 0.827 183 Q CB 2.543 31.416 28.738 0.224 0.000 1.386 183 Q HN 0.718 nan 8.270 nan 0.000 0.443 184 Q N 1.981 121.842 119.800 0.102 0.000 2.268 184 Q HA 0.442 4.782 4.340 0.000 0.000 0.266 184 Q C -2.124 173.906 176.000 0.050 0.000 1.006 184 Q CA -0.418 55.414 55.803 0.048 0.000 0.824 184 Q CB 1.689 30.460 28.738 0.054 0.000 1.306 184 Q HN 0.658 nan 8.270 nan 0.000 0.424 185 N N 1.335 120.003 118.700 -0.054 0.000 2.296 185 N HA 0.706 5.446 4.740 0.000 0.000 0.294 185 N C -1.698 173.771 175.510 -0.068 0.000 1.033 185 N CA -0.496 52.537 53.050 -0.028 0.000 0.839 185 N CB 2.295 40.636 38.487 -0.242 0.000 1.395 185 N HN 0.643 nan 8.380 nan 0.000 0.479 186 T N -1.478 113.177 114.554 0.168 0.000 2.893 186 T HA 0.622 4.972 4.350 0.000 0.000 0.293 186 T C -3.009 171.906 174.700 0.358 0.000 1.027 186 T CA -2.262 59.960 62.100 0.203 0.000 0.988 186 T CB 2.156 71.097 68.868 0.123 0.000 1.043 186 T HN 0.046 nan 8.240 nan 0.000 0.461 187 P HA 0.336 nan 4.420 nan 0.000 0.269 187 P C 0.450 177.861 177.300 0.185 0.000 1.215 187 P CA -0.435 62.825 63.100 0.267 0.000 0.780 187 P CB 0.635 32.442 31.700 0.178 0.000 0.898 188 I N 0.302 120.962 120.570 0.150 0.000 2.867 188 I HA 0.074 4.244 4.170 0.000 0.000 0.265 188 I C 1.522 177.684 176.117 0.074 0.000 1.162 188 I CA 0.575 61.936 61.300 0.102 0.000 1.471 188 I CB -0.436 37.612 38.000 0.081 0.000 1.123 188 I HN 0.430 nan 8.210 nan 0.000 0.440 189 G N 0.139 108.979 108.800 0.068 0.000 2.621 189 G HA2 0.043 4.003 3.960 0.000 0.000 0.271 189 G HA3 0.043 4.003 3.960 0.000 0.000 0.271 189 G C 0.028 174.956 174.900 0.047 0.000 1.236 189 G CA -0.190 44.938 45.100 0.047 0.000 0.958 189 G HN 0.142 nan 8.290 nan 0.000 0.512 190 D N -0.583 119.837 120.400 0.034 0.000 2.398 190 D HA 0.140 4.780 4.640 0.000 0.000 0.210 190 D C 1.333 177.649 176.300 0.026 0.000 1.094 190 D CA 0.151 54.170 54.000 0.032 0.000 0.839 190 D CB 0.894 41.710 40.800 0.026 0.000 0.963 190 D HN 0.383 nan 8.370 nan 0.000 0.506 191 G N 1.934 110.746 108.800 0.020 0.000 2.535 191 G HA2 0.428 4.388 3.960 0.000 0.000 0.303 191 G HA3 0.428 4.388 3.960 0.000 0.000 0.303 191 G C -2.154 172.754 174.900 0.014 0.000 1.237 191 G CA -0.794 44.314 45.100 0.013 0.000 0.986 191 G HN -0.117 nan 8.290 nan 0.000 0.494 192 P HA 0.285 nan 4.420 nan 0.000 0.268 192 P C -0.739 176.560 177.300 -0.002 0.000 1.208 192 P CA -0.110 62.995 63.100 0.008 0.000 0.777 192 P CB 1.476 33.177 31.700 0.001 0.000 0.875 193 V N 1.593 121.511 119.914 0.007 0.000 3.160 193 V HA 0.260 4.380 4.120 0.000 0.000 0.310 193 V C -0.468 175.624 176.094 -0.002 0.000 1.181 193 V CA -1.005 61.284 62.300 -0.019 0.000 1.047 193 V CB 2.352 34.194 31.823 0.033 0.000 1.068 193 V HN 0.324 nan 8.190 nan 0.000 0.441 194 L N 2.839 124.045 121.223 -0.029 0.000 2.260 194 L HA 0.494 4.834 4.340 0.000 0.000 0.289 194 L C -0.416 176.496 176.870 0.070 0.000 1.057 194 L CA 0.328 55.158 54.840 -0.018 0.000 0.811 194 L CB 0.575 42.582 42.059 -0.087 0.000 1.184 194 L HN 0.390 nan 8.230 nan 0.000 0.429 195 L N 7.331 128.590 121.223 0.059 0.000 2.272 195 L HA 0.491 4.831 4.340 0.000 0.000 0.289 195 L C -1.822 175.108 176.870 0.100 0.000 1.032 195 L CA -1.525 53.359 54.840 0.073 0.000 0.810 195 L CB 1.314 43.402 42.059 0.048 0.000 1.205 195 L HN 0.486 nan 8.230 nan 0.000 0.422 196 P HA 0.241 nan 4.420 nan 0.000 0.278 196 P C -1.157 176.318 177.300 0.292 0.000 1.258 196 P CA -0.572 62.729 63.100 0.336 0.000 0.811 196 P CB 1.337 33.277 31.700 0.401 0.000 1.063 197 D N 0.245 120.830 120.400 0.308 0.000 2.387 197 D HA 0.193 4.833 4.640 0.000 0.000 0.251 197 D C 0.065 176.435 176.300 0.117 0.000 1.141 197 D CA -0.124 53.937 54.000 0.102 0.000 0.987 197 D CB 0.116 40.894 40.800 -0.037 0.000 1.116 197 D HN 0.258 nan 8.370 nan 0.000 0.491 198 N N 1.376 120.129 118.700 0.088 0.000 2.412 198 N HA 0.103 4.843 4.740 0.000 0.000 0.258 198 N C 0.044 175.656 175.510 0.170 0.000 1.236 198 N CA 0.549 53.663 53.050 0.107 0.000 0.882 198 N CB 0.206 38.747 38.487 0.090 0.000 1.066 198 N HN 0.440 nan 8.380 nan 0.000 0.465 199 H N -0.853 118.252 119.070 0.059 0.000 2.863 199 H HA 0.377 4.933 4.556 0.000 0.000 0.274 199 H C -1.473 173.912 175.328 0.094 0.000 1.457 199 H CA -0.886 55.174 56.048 0.020 0.000 1.151 199 H CB 0.626 30.300 29.762 -0.146 0.000 1.844 199 H HN 0.528 nan 8.280 nan 0.000 0.562 200 Y N -0.337 119.955 120.300 -0.012 0.000 2.588 200 Y HA 0.667 5.217 4.550 0.000 0.000 0.343 200 Y C -1.807 174.006 175.900 -0.145 0.000 1.065 200 Y CA -1.507 56.455 58.100 -0.230 0.000 1.038 200 Y CB 1.475 39.649 38.460 -0.477 0.000 1.297 200 Y HN 0.523 nan 8.280 nan 0.000 0.467 201 L N 3.004 124.170 121.223 -0.095 0.000 2.280 201 L HA 0.465 4.805 4.340 0.000 0.000 0.287 201 L C 0.145 176.991 176.870 -0.040 0.000 1.023 201 L CA -0.908 53.857 54.840 -0.124 0.000 0.819 201 L CB 1.780 43.764 42.059 -0.124 0.000 1.212 201 L HN 0.821 nan 8.230 nan 0.000 0.420 202 S N 2.554 118.254 115.700 0.000 0.000 2.448 202 S HA 0.386 4.856 4.470 0.000 0.000 0.279 202 S C -0.051 174.550 174.600 0.000 0.000 1.195 202 S CA -0.332 57.899 58.200 0.051 0.000 1.051 202 S CB 0.189 63.437 63.200 0.080 0.000 0.948 202 S HN 0.600 nan 8.310 nan 0.000 0.493 203 T N 5.632 120.182 114.554 -0.005 0.000 2.856 203 T HA 0.523 4.873 4.350 0.000 0.000 0.283 203 T C -0.888 173.852 174.700 0.066 0.000 1.008 203 T CA -0.716 61.393 62.100 0.016 0.000 0.997 203 T CB 1.567 70.412 68.868 -0.037 0.000 0.992 203 T HN 0.711 nan 8.240 nan 0.000 0.454 204 Q N 1.083 120.947 119.800 0.108 0.000 2.331 204 Q HA 0.672 5.012 4.340 0.000 0.000 0.272 204 Q C -1.268 174.826 176.000 0.157 0.000 1.062 204 Q CA -0.822 55.061 55.803 0.133 0.000 0.806 204 Q CB 2.498 31.311 28.738 0.125 0.000 1.312 204 Q HN 0.692 nan 8.270 nan 0.000 0.431 205 S N 0.551 116.347 115.700 0.160 0.000 2.595 205 S HA 0.919 5.389 4.470 0.000 0.000 0.281 205 S C -1.428 173.234 174.600 0.102 0.000 1.117 205 S CA -0.874 57.371 58.200 0.075 0.000 0.873 205 S CB 1.997 65.123 63.200 -0.123 0.000 1.108 205 S HN 0.665 nan 8.310 nan 0.000 0.477 206 A N 2.022 124.867 122.820 0.042 0.000 2.437 206 A HA 0.729 5.049 4.320 0.000 0.000 0.293 206 A C -1.240 176.331 177.584 -0.021 0.000 1.038 206 A CA -0.676 51.388 52.037 0.045 0.000 0.708 206 A CB 0.662 19.708 19.000 0.077 0.000 1.251 206 A HN 0.711 nan 8.150 nan 0.000 0.409 207 L N 2.067 123.248 121.223 -0.069 0.000 2.331 207 L HA 0.871 5.211 4.340 0.000 0.000 0.275 207 L C 0.538 177.413 176.870 0.008 0.000 1.022 207 L CA -0.522 54.218 54.840 -0.166 0.000 0.812 207 L CB 1.793 43.492 42.059 -0.599 0.000 1.257 207 L HN 0.951 nan 8.230 nan 0.000 0.435 208 S N 0.815 116.595 115.700 0.132 0.000 2.724 208 S HA 0.642 5.112 4.470 0.000 0.000 0.278 208 S C -1.535 173.158 174.600 0.156 0.000 1.190 208 S CA -1.147 57.191 58.200 0.229 0.000 0.860 208 S CB 2.274 65.544 63.200 0.117 0.000 1.206 208 S HN 0.445 nan 8.310 nan 0.000 0.507 209 K N 0.715 121.177 120.400 0.102 0.000 2.375 209 K HA 0.512 4.832 4.320 0.000 0.000 0.249 209 K C -1.786 174.946 176.600 0.219 0.000 0.942 209 K CA -0.532 55.839 56.287 0.138 0.000 0.806 209 K CB 1.816 34.323 32.500 0.012 0.000 1.227 209 K HN 0.768 nan 8.250 nan 0.000 0.430 210 D N 3.404 124.023 120.400 0.365 0.000 2.316 210 D HA 0.133 4.773 4.640 0.000 0.000 0.245 210 D C -1.398 174.921 176.300 0.031 0.000 1.171 210 D CA -2.104 51.935 54.000 0.064 0.000 0.856 210 D CB 1.213 41.952 40.800 -0.101 0.000 1.090 210 D HN 0.102 nan 8.370 nan 0.000 0.476 211 P HA -0.084 nan 4.420 nan 0.000 0.225 211 P C 0.157 177.447 177.300 -0.016 0.000 1.148 211 P CA 0.569 63.678 63.100 0.015 0.000 0.779 211 P CB 0.427 32.135 31.700 0.013 0.000 0.780 212 N N 0.206 118.879 118.700 -0.045 0.000 2.276 212 N HA 0.038 4.778 4.740 0.000 0.000 0.212 212 N C 0.087 175.541 175.510 -0.093 0.000 1.127 212 N CA 0.260 53.277 53.050 -0.054 0.000 0.834 212 N CB 0.200 38.656 38.487 -0.051 0.000 1.014 212 N HN 0.254 nan 8.380 nan 0.000 0.491 213 E N 1.197 121.310 120.200 -0.144 0.000 2.114 213 E HA 0.221 4.571 4.350 0.000 0.000 0.266 213 E C 0.577 177.090 176.600 -0.145 0.000 0.896 213 E CA -0.485 55.763 56.400 -0.253 0.000 0.750 213 E CB 0.789 30.105 29.700 -0.640 0.000 1.121 213 E HN -0.258 nan 8.360 nan 0.000 0.413 214 K N 2.882 123.238 120.400 -0.073 0.000 2.116 214 K HA 0.098 4.418 4.320 0.000 0.000 0.203 214 K C 0.420 177.050 176.600 0.051 0.000 1.052 214 K CA 0.516 56.802 56.287 -0.001 0.000 0.952 214 K CB -0.191 32.307 32.500 -0.003 0.000 0.729 214 K HN 0.302 nan 8.250 nan 0.000 0.446 215 R N 1.841 122.368 120.500 0.047 0.000 2.827 215 R HA -0.001 4.339 4.340 0.000 0.000 0.269 215 R C -0.003 176.453 176.300 0.261 0.000 1.048 215 R CA 0.003 56.177 56.100 0.123 0.000 1.173 215 R CB 0.006 30.374 30.300 0.113 0.000 1.070 215 R HN 0.003 nan 8.270 nan 0.000 0.498 216 D N 1.559 122.131 120.400 0.286 0.000 2.417 216 D HA 0.046 4.686 4.640 0.000 0.000 0.250 216 D C -0.459 176.230 176.300 0.649 0.000 1.166 216 D CA 0.643 54.899 54.000 0.425 0.000 0.881 216 D CB 0.259 41.252 40.800 0.322 0.000 1.164 216 D HN 0.511 nan 8.370 nan 0.000 0.467 217 H N 1.414 120.673 119.070 0.316 0.000 2.981 217 H HA 0.532 5.088 4.556 0.000 0.000 0.327 217 H C -1.628 173.255 175.328 -0.741 0.000 1.342 217 H CA -1.116 54.867 56.048 -0.108 0.000 1.123 217 H CB 0.891 30.627 29.762 -0.043 0.000 1.851 217 H HN 0.433 nan 8.280 nan 0.000 0.531 218 M N 2.016 121.060 119.600 -0.926 0.000 2.371 218 M HA 0.516 4.996 4.480 0.000 0.000 0.287 218 M C -2.187 174.009 176.300 -0.174 0.000 1.149 218 M CA -0.760 54.121 55.300 -0.698 0.000 0.929 218 M CB 2.402 34.458 32.600 -0.906 0.000 1.683 218 M HN 0.343 nan 8.290 nan 0.000 0.470 219 V N 4.661 124.539 119.914 -0.060 0.000 2.435 219 V HA 0.649 4.769 4.120 0.000 0.000 0.290 219 V C -1.070 175.008 176.094 -0.026 0.000 1.030 219 V CA -0.696 61.590 62.300 -0.023 0.000 0.881 219 V CB 1.702 33.534 31.823 0.015 0.000 0.983 219 V HN 0.782 nan 8.190 nan 0.000 0.445 220 L N 6.071 127.273 121.223 -0.034 0.000 2.385 220 L HA 0.727 5.068 4.340 0.000 0.000 0.273 220 L C -1.236 175.586 176.870 -0.081 0.000 0.990 220 L CA -0.251 54.573 54.840 -0.027 0.000 0.821 220 L CB 1.719 43.836 42.059 0.096 0.000 1.279 220 L HN 0.586 nan 8.230 nan 0.000 0.412 221 L N 4.705 125.878 121.223 -0.083 0.000 2.376 221 L HA 0.603 4.943 4.340 0.000 0.000 0.275 221 L C -0.715 176.080 176.870 -0.125 0.000 0.987 221 L CA 0.050 54.813 54.840 -0.127 0.000 0.828 221 L CB 1.622 43.648 42.059 -0.056 0.000 1.249 221 L HN 0.659 nan 8.230 nan 0.000 0.409 222 E N 3.180 123.234 120.200 -0.243 0.000 2.369 222 E HA 0.544 4.894 4.350 0.000 0.000 0.270 222 E C -1.643 174.727 176.600 -0.384 0.000 0.909 222 E CA -0.729 55.571 56.400 -0.167 0.000 0.775 222 E CB 2.802 32.432 29.700 -0.116 0.000 1.270 222 E HN 0.213 nan 8.360 nan 0.000 0.445 223 F N 0.532 120.475 119.950 -0.012 0.000 2.547 223 F HA 0.405 4.932 4.527 0.000 0.000 0.316 223 F C -0.604 175.191 175.800 -0.008 0.000 1.121 223 F CA -0.776 57.226 58.000 0.004 0.000 0.911 223 F CB 1.877 40.884 39.000 0.012 0.000 1.179 223 F HN 0.076 nan 8.300 nan 0.000 0.443 224 V N 1.768 121.773 119.914 0.152 0.000 2.709 224 V HA 0.760 4.880 4.120 0.000 0.000 0.308 224 V C -0.602 175.509 176.094 0.029 0.000 1.062 224 V CA -0.636 61.696 62.300 0.054 0.000 0.901 224 V CB 2.175 33.997 31.823 -0.002 0.000 1.003 224 V HN 0.783 nan 8.190 nan 0.000 0.425 225 T N 2.619 117.148 114.554 -0.041 0.000 2.952 225 T HA 0.722 5.072 4.350 0.000 0.000 0.305 225 T C -0.188 174.359 174.700 -0.254 0.000 1.064 225 T CA -0.233 61.800 62.100 -0.111 0.000 1.008 225 T CB 1.899 70.731 68.868 -0.060 0.000 1.078 225 T HN 1.077 nan 8.240 nan 0.000 0.459 226 A N 1.897 124.440 122.820 -0.462 0.000 2.322 226 A HA 0.946 5.266 4.320 0.000 0.000 0.269 226 A C 0.127 177.403 177.584 -0.514 0.000 1.094 226 A CA -0.258 51.399 52.037 -0.632 0.000 0.807 226 A CB 0.320 18.499 19.000 -1.368 0.000 1.047 226 A HN 1.266 nan 8.150 nan 0.000 0.487 227 A N -0.631 121.810 122.820 -0.632 0.000 2.599 227 A HA 0.794 5.114 4.320 0.000 0.000 0.290 227 A C 0.507 177.647 177.584 -0.741 0.000 1.101 227 A CA 0.034 51.695 52.037 -0.626 0.000 0.674 227 A CB 0.422 19.023 19.000 -0.666 0.000 1.277 227 A HN 2.615 nan 8.150 nan 0.000 0.419 228 G N -1.171 107.427 108.800 -0.337 0.000 2.253 228 G HA2 -0.087 3.873 3.960 0.000 0.000 0.209 228 G HA3 -0.087 3.873 3.960 0.000 0.000 0.209 228 G C -0.046 174.861 174.900 0.012 0.000 0.997 228 G CA 0.149 45.219 45.100 -0.051 0.000 0.640 228 G HN 1.018 nan 8.290 nan 0.000 0.496 229 I N 2.595 123.139 120.570 -0.044 0.000 2.378 229 I HA 0.466 4.636 4.170 0.000 0.000 0.291 229 I C 0.596 176.808 176.117 0.159 0.000 0.992 229 I CA -0.644 60.656 61.300 -0.000 0.000 1.154 229 I CB 1.982 39.890 38.000 -0.155 0.000 1.315 229 I HN 0.099 nan 8.210 nan 0.000 0.448 230 T N 0.000 114.626 114.554 0.120 0.000 3.816 230 T HA 0.000 4.350 4.350 0.000 0.000 0.228 230 T CA 0.000 62.146 62.100 0.077 0.000 1.349 230 T CB 0.000 68.887 68.868 0.032 0.000 0.612 230 T HN 0.000 nan 8.240 nan 0.000 0.658