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 3e2k_1_D DATA FIRST_RESID 1 DATA SEQUENCE AGVMTGAKFT QIQFGMTRQQ VLDIAGAENc ETGGSFGDSI HcRGHAAGDY DATA SEQUENCE YAYATFGFTS AAADAKVDSK SQEKLLAPSA PTLTLAKFNQ VTVGMTRAQV DATA SEQUENCE LATVGQGScT TWSEYYPAYP STAGVTLSLS cFDVDGYSSX XXXRGSAHLW DATA SEQUENCE FTDGVLQGKR QWDLV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.581 177.584 -0.005 0.000 1.274 1 A CA 0.000 52.033 52.037 -0.006 0.000 0.836 1 A CB 0.000 18.997 19.000 -0.005 0.000 0.831 2 G N -1.022 107.772 108.800 -0.010 0.000 2.685 2 G HA2 0.306 4.313 3.960 0.079 0.000 0.387 2 G HA3 0.306 4.313 3.960 0.079 0.000 0.387 2 G C 0.084 174.977 174.900 -0.012 0.000 1.324 2 G CA -0.108 44.986 45.100 -0.011 0.000 0.878 2 G HN 1.879 nan 8.290 nan 0.000 0.527 3 V N -2.184 117.723 119.914 -0.012 0.000 2.997 3 V HA 0.850 5.018 4.120 0.079 0.000 0.311 3 V C 1.113 177.211 176.094 0.007 0.000 1.066 3 V CA -0.061 62.231 62.300 -0.013 0.000 1.039 3 V CB 1.626 33.441 31.823 -0.014 0.000 1.081 3 V HN 1.707 nan 8.190 nan 0.000 0.467 4 M N 3.913 123.519 119.600 0.010 0.000 2.250 4 M HA 0.410 4.938 4.480 0.079 0.000 0.337 4 M C 0.195 176.524 176.300 0.048 0.000 1.161 4 M CA 1.235 56.561 55.300 0.044 0.000 1.088 4 M CB -0.112 32.514 32.600 0.043 0.000 1.639 4 M HN 1.317 nan 8.290 nan 0.000 0.447 5 T N 1.172 115.772 114.554 0.075 0.000 2.838 5 T HA 0.694 5.091 4.350 0.079 0.000 0.292 5 T C 0.803 175.567 174.700 0.108 0.000 1.113 5 T CA -0.565 61.576 62.100 0.067 0.000 1.008 5 T CB 1.096 69.996 68.868 0.052 0.000 1.259 5 T HN 0.629 nan 8.240 nan 0.000 0.520 6 G N 0.002 108.852 108.800 0.083 0.000 2.408 6 G HA2 0.088 4.095 3.960 0.079 0.000 0.217 6 G HA3 0.088 4.095 3.960 0.079 0.000 0.217 6 G C 1.666 176.673 174.900 0.177 0.000 1.150 6 G CA 0.895 46.068 45.100 0.121 0.000 0.776 6 G HN 1.144 nan 8.290 nan 0.000 0.542 7 A N 0.924 123.812 122.820 0.112 0.000 1.902 7 A HA -0.033 4.334 4.320 0.079 0.000 0.217 7 A C 2.306 179.947 177.584 0.096 0.000 1.181 7 A CA 2.031 54.122 52.037 0.090 0.000 0.623 7 A CB -0.367 18.666 19.000 0.054 0.000 0.818 7 A HN 0.382 nan 8.150 nan 0.000 0.443 8 K N -1.660 118.805 120.400 0.108 0.000 2.057 8 K HA -0.093 4.274 4.320 0.079 0.000 0.207 8 K C 1.771 178.456 176.600 0.142 0.000 1.049 8 K CA 1.460 57.806 56.287 0.097 0.000 0.931 8 K CB -0.347 32.214 32.500 0.101 0.000 0.714 8 K HN 0.476 nan 8.250 nan 0.000 0.440 9 F N 2.132 122.135 119.950 0.087 0.000 2.069 9 F HA -0.279 4.306 4.527 0.098 0.000 0.298 9 F C 2.177 178.028 175.800 0.084 0.000 1.113 9 F CA 1.852 59.938 58.000 0.143 0.000 1.214 9 F CB -0.618 38.446 39.000 0.105 0.000 0.978 9 F HN -0.061 nan 8.300 nan 0.000 0.474 10 T N -0.038 114.601 114.554 0.142 0.000 2.746 10 T HA -0.280 4.117 4.350 0.079 0.000 0.267 10 T C 1.924 176.588 174.700 -0.061 0.000 1.039 10 T CA 1.647 63.765 62.100 0.029 0.000 1.142 10 T CB -0.451 68.481 68.868 0.108 0.000 0.866 10 T HN 0.451 nan 8.240 nan 0.000 0.444 11 Q N 0.196 119.974 119.800 -0.036 0.000 2.170 11 Q HA -0.013 4.375 4.340 0.079 0.000 0.203 11 Q C 0.481 176.407 176.000 -0.124 0.000 0.976 11 Q CA 0.687 56.456 55.803 -0.057 0.000 0.858 11 Q CB -0.232 28.488 28.738 -0.031 0.000 0.907 11 Q HN 0.490 nan 8.270 nan 0.000 0.433 12 I N 2.597 123.047 120.570 -0.199 0.000 2.618 12 I HA -0.064 4.153 4.170 0.079 0.000 0.284 12 I C 0.019 175.924 176.117 -0.353 0.000 1.146 12 I CA 0.191 61.296 61.300 -0.326 0.000 1.425 12 I CB 0.699 38.378 38.000 -0.534 0.000 1.383 12 I HN 0.220 nan 8.210 nan 0.000 0.562 13 Q N 5.783 125.407 119.800 -0.294 0.000 2.345 13 Q HA 0.448 4.835 4.340 0.079 0.000 0.268 13 Q C -0.645 175.201 176.000 -0.256 0.000 1.054 13 Q CA -0.943 54.728 55.803 -0.219 0.000 0.835 13 Q CB 1.909 30.605 28.738 -0.071 0.000 1.339 13 Q HN 0.355 nan 8.270 nan 0.000 0.447 14 F N 0.409 120.301 119.950 -0.096 0.000 2.628 14 F HA 0.137 4.694 4.527 0.050 0.000 0.362 14 F C 1.743 177.466 175.800 -0.127 0.000 1.148 14 F CA 2.129 60.041 58.000 -0.147 0.000 1.352 14 F CB 0.305 39.291 39.000 -0.023 0.000 1.081 14 F HN 0.877 nan 8.300 nan 0.000 0.605 15 G N 2.136 110.850 108.800 -0.143 0.000 2.199 15 G HA2 -0.308 3.700 3.960 0.079 0.000 0.254 15 G HA3 -0.308 3.700 3.960 0.079 0.000 0.254 15 G C 0.292 175.213 174.900 0.035 0.000 0.982 15 G CA -0.031 45.090 45.100 0.035 0.000 0.632 15 G HN 0.480 nan 8.290 nan 0.000 0.529 16 M N 1.650 121.230 119.600 -0.033 0.000 2.198 16 M HA 0.415 4.942 4.480 0.079 0.000 0.315 16 M C 1.443 177.806 176.300 0.105 0.000 1.134 16 M CA 0.823 56.121 55.300 -0.004 0.000 1.171 16 M CB 0.471 33.020 32.600 -0.086 0.000 1.413 16 M HN 0.444 nan 8.290 nan 0.000 0.467 17 T N -1.566 113.052 114.554 0.107 0.000 2.902 17 T HA 0.372 4.769 4.350 0.079 0.000 0.280 17 T C 0.925 175.711 174.700 0.145 0.000 0.992 17 T CA -0.823 61.362 62.100 0.142 0.000 1.015 17 T CB 1.164 70.057 68.868 0.042 0.000 1.044 17 T HN 0.646 nan 8.240 nan 0.000 0.520 18 R N 0.147 120.618 120.500 -0.049 0.000 2.113 18 R HA -0.194 4.194 4.340 0.079 0.000 0.244 18 R C 2.546 178.812 176.300 -0.057 0.000 1.142 18 R CA 1.860 57.844 56.100 -0.193 0.000 0.953 18 R CB -0.528 29.499 30.300 -0.456 0.000 0.860 18 R HN 0.647 nan 8.270 nan 0.000 0.438 19 Q N 1.147 120.911 119.800 -0.059 0.000 2.096 19 Q HA -0.209 4.179 4.340 0.079 0.000 0.204 19 Q C 1.935 177.915 176.000 -0.033 0.000 0.982 19 Q CA 1.887 57.665 55.803 -0.040 0.000 0.850 19 Q CB -0.072 28.646 28.738 -0.034 0.000 0.901 19 Q HN 0.439 nan 8.270 nan 0.000 0.422 20 Q N -1.063 118.721 119.800 -0.028 0.000 2.084 20 Q HA -0.113 4.275 4.340 0.079 0.000 0.202 20 Q C 2.139 178.091 176.000 -0.081 0.000 0.978 20 Q CA 1.662 57.438 55.803 -0.046 0.000 0.844 20 Q CB -0.137 28.575 28.738 -0.044 0.000 0.898 20 Q HN 0.246 nan 8.270 nan 0.000 0.426 21 V N 1.437 121.295 119.914 -0.094 0.000 2.287 21 V HA -0.278 3.889 4.120 0.079 0.000 0.248 21 V C 2.217 178.245 176.094 -0.110 0.000 1.053 21 V CA 1.701 63.885 62.300 -0.193 0.000 1.027 21 V CB -0.589 31.127 31.823 -0.179 0.000 0.646 21 V HN 0.343 nan 8.190 nan 0.000 0.447 22 L N -0.423 120.773 121.223 -0.045 0.000 2.056 22 L HA -0.157 4.230 4.340 0.079 0.000 0.207 22 L C 2.447 179.303 176.870 -0.024 0.000 1.078 22 L CA 1.512 56.342 54.840 -0.018 0.000 0.749 22 L CB -0.911 41.140 42.059 -0.012 0.000 0.901 22 L HN 0.320 nan 8.230 nan 0.000 0.433 23 D N 0.634 121.014 120.400 -0.033 0.000 2.126 23 D HA -0.231 4.457 4.640 0.079 0.000 0.190 23 D C 2.196 178.478 176.300 -0.030 0.000 1.001 23 D CA 1.648 55.630 54.000 -0.029 0.000 0.841 23 D CB -0.197 40.583 40.800 -0.032 0.000 0.949 23 D HN 0.336 nan 8.370 nan 0.000 0.446 24 I N 0.618 121.160 120.570 -0.047 0.000 2.233 24 I HA -0.164 4.053 4.170 0.079 0.000 0.243 24 I C 2.443 178.549 176.117 -0.018 0.000 1.093 24 I CA 0.967 62.241 61.300 -0.043 0.000 1.380 24 I CB -0.174 37.779 38.000 -0.078 0.000 1.067 24 I HN -0.072 nan 8.210 nan 0.000 0.413 25 A N 0.442 123.255 122.820 -0.013 0.000 1.970 25 A HA 0.274 4.641 4.320 0.079 0.000 0.216 25 A C 1.387 178.985 177.584 0.022 0.000 1.170 25 A CA 1.027 53.084 52.037 0.033 0.000 0.645 25 A CB -0.625 18.425 19.000 0.083 0.000 0.816 25 A HN 0.562 nan 8.150 nan 0.000 0.447 26 G N -1.813 106.991 108.800 0.008 0.000 3.269 26 G HA2 0.262 4.270 3.960 0.079 0.000 0.668 26 G HA3 0.262 4.270 3.960 0.079 0.000 0.668 26 G C 0.637 175.541 174.900 0.006 0.000 1.100 26 G CA 0.152 45.254 45.100 0.003 0.000 0.940 26 G HN 1.377 nan 8.290 nan 0.000 0.438 27 A N 1.768 124.591 122.820 0.004 0.000 2.093 27 A HA -0.093 4.275 4.320 0.079 0.000 0.222 27 A C 2.263 179.850 177.584 0.006 0.000 1.162 27 A CA 2.274 54.315 52.037 0.008 0.000 0.655 27 A CB -0.140 18.862 19.000 0.003 0.000 0.805 27 A HN 1.371 nan 8.150 nan 0.000 0.461 28 E N 0.191 120.390 120.200 -0.002 0.000 2.208 28 E HA -0.161 4.236 4.350 0.079 0.000 0.193 28 E C 0.803 177.392 176.600 -0.018 0.000 0.988 28 E CA 1.166 57.561 56.400 -0.009 0.000 0.828 28 E CB -0.595 29.098 29.700 -0.013 0.000 0.763 28 E HN 0.626 nan 8.360 nan 0.000 0.478 29 N N 0.279 118.968 118.700 -0.018 0.000 2.446 29 N HA 0.018 4.806 4.740 0.079 0.000 0.179 29 N C 0.166 175.657 175.510 -0.031 0.000 1.054 29 N CA 0.386 53.414 53.050 -0.037 0.000 0.905 29 N CB 0.035 38.506 38.487 -0.028 0.000 0.973 29 N HN 0.151 nan 8.380 nan 0.000 0.448 30 c N 1.318 119.919 118.600 0.001 0.000 2.397 30 c HA 0.531 5.149 4.570 0.079 0.000 0.343 30 c C 0.582 174.695 174.090 0.038 0.000 1.188 30 c CA -0.892 55.449 56.329 0.020 0.000 1.992 30 c CB 1.199 43.742 42.510 0.054 0.000 2.358 30 c HN 0.445 nan 8.230 nan 0.000 0.518 31 E N 0.345 120.578 120.200 0.055 0.000 2.410 31 E HA 0.804 5.201 4.350 0.079 0.000 0.269 31 E C -0.941 175.716 176.600 0.097 0.000 0.937 31 E CA -0.460 55.993 56.400 0.088 0.000 0.793 31 E CB 2.102 31.888 29.700 0.143 0.000 1.314 31 E HN 0.593 nan 8.360 nan 0.000 0.447 32 T N -0.523 114.103 114.554 0.121 0.000 2.739 32 T HA 0.613 5.011 4.350 0.079 0.000 0.303 32 T C 0.094 174.881 174.700 0.144 0.000 1.389 32 T CA 0.426 62.611 62.100 0.142 0.000 1.001 32 T CB 0.814 69.739 68.868 0.094 0.000 1.436 32 T HN 1.501 nan 8.240 nan 0.000 0.500 33 G N 0.337 109.222 108.800 0.141 0.000 2.697 33 G HA2 0.312 4.319 3.960 0.079 0.000 0.240 33 G HA3 0.312 4.319 3.960 0.079 0.000 0.240 33 G C 1.108 176.082 174.900 0.123 0.000 1.346 33 G CA 0.632 45.795 45.100 0.106 0.000 0.887 33 G HN 2.513 nan 8.290 nan 0.000 0.569 34 G N -1.640 107.200 108.800 0.067 0.000 2.583 34 G HA2 -0.079 3.928 3.960 0.079 0.000 0.292 34 G HA3 -0.079 3.928 3.960 0.079 0.000 0.292 34 G C 1.567 176.454 174.900 -0.021 0.000 1.203 34 G CA 1.753 46.872 45.100 0.033 0.000 0.987 34 G HN 2.179 nan 8.290 nan 0.000 0.554 35 S N 0.154 115.789 115.700 -0.110 0.000 2.481 35 S HA 0.149 4.666 4.470 0.079 0.000 0.231 35 S C 1.603 175.953 174.600 -0.417 0.000 0.996 35 S CA 1.754 59.766 58.200 -0.313 0.000 0.942 35 S CB -0.168 62.733 63.200 -0.499 0.000 0.768 35 S HN 0.420 nan 8.310 nan 0.000 0.520 36 F N 1.400 121.322 119.950 -0.046 0.000 2.664 36 F HA 0.312 4.889 4.527 0.083 0.000 0.303 36 F C 1.849 177.659 175.800 0.018 0.000 1.092 36 F CA -0.048 57.936 58.000 -0.026 0.000 1.305 36 F CB -0.319 38.682 39.000 0.001 0.000 1.054 36 F HN 0.288 nan 8.300 nan 0.000 0.565 37 G N 1.816 110.692 108.800 0.127 0.000 2.634 37 G HA2 -0.444 3.564 3.960 0.079 0.000 0.309 37 G HA3 -0.444 3.564 3.960 0.079 0.000 0.309 37 G C 0.994 175.974 174.900 0.133 0.000 1.265 37 G CA 0.734 45.894 45.100 0.099 0.000 0.998 37 G HN 0.419 nan 8.290 nan 0.000 0.551 38 D N 0.837 121.315 120.400 0.130 0.000 2.340 38 D HA 0.142 4.830 4.640 0.079 0.000 0.220 38 D C 1.232 177.653 176.300 0.202 0.000 1.039 38 D CA 0.914 54.989 54.000 0.125 0.000 0.866 38 D CB -0.208 40.652 40.800 0.100 0.000 0.913 38 D HN 0.360 nan 8.370 nan 0.000 0.523 39 S N 0.203 116.064 115.700 0.269 0.000 2.600 39 S HA 0.303 4.821 4.470 0.079 0.000 0.265 39 S C 0.564 175.352 174.600 0.314 0.000 1.325 39 S CA -0.362 58.055 58.200 0.360 0.000 1.002 39 S CB 1.115 64.499 63.200 0.306 0.000 0.921 39 S HN 0.175 nan 8.310 nan 0.000 0.554 40 I N 1.821 122.630 120.570 0.399 0.000 2.362 40 I HA 0.259 4.476 4.170 0.079 0.000 0.289 40 I C -0.435 175.791 176.117 0.182 0.000 0.994 40 I CA -0.385 61.094 61.300 0.299 0.000 1.158 40 I CB 1.150 39.401 38.000 0.418 0.000 1.315 40 I HN 0.630 nan 8.210 nan 0.000 0.451 41 H N 5.671 124.628 119.070 -0.188 0.000 2.539 41 H HA 0.525 5.129 4.556 0.080 0.000 0.332 41 H C -1.369 173.868 175.328 -0.152 0.000 1.031 41 H CA -0.342 55.455 56.048 -0.419 0.000 1.206 41 H CB 1.157 30.067 29.762 -1.420 0.000 1.446 41 H HN 0.609 nan 8.280 nan 0.000 0.496 42 c N 5.844 124.205 118.600 -0.397 0.000 2.455 42 c HA 0.556 5.173 4.570 0.079 0.000 0.320 42 c C -0.171 173.758 174.090 -0.268 0.000 1.226 42 c CA -0.910 55.300 56.329 -0.197 0.000 1.569 42 c CB 0.890 43.432 42.510 0.054 0.000 2.200 42 c HN 0.832 nan 8.230 nan 0.000 0.491 43 R N 1.330 121.716 120.500 -0.189 0.000 2.460 43 R HA 0.587 4.974 4.340 0.079 0.000 0.303 43 R C 0.626 176.863 176.300 -0.104 0.000 0.968 43 R CA -0.139 55.863 56.100 -0.163 0.000 0.889 43 R CB 1.783 31.932 30.300 -0.252 0.000 1.123 43 R HN 0.947 nan 8.270 nan 0.000 0.455 44 G N 0.658 109.433 108.800 -0.041 0.000 2.882 44 G HA2 0.005 4.012 3.960 0.079 0.000 0.164 44 G HA3 0.005 4.012 3.960 0.079 0.000 0.164 44 G C -0.641 174.280 174.900 0.035 0.000 1.429 44 G CA -0.082 45.019 45.100 0.002 0.000 1.059 44 G HN 0.577 nan 8.290 nan 0.000 0.581 45 H N -0.204 118.865 119.070 -0.001 0.000 2.546 45 H HA 0.589 5.192 4.556 0.077 0.000 0.365 45 H C 0.705 176.138 175.328 0.175 0.000 1.220 45 H CA -0.060 56.014 56.048 0.043 0.000 1.386 45 H CB 0.699 30.468 29.762 0.013 0.000 1.510 45 H HN 0.532 nan 8.280 nan 0.000 0.591 46 A N 1.938 124.430 122.820 -0.546 0.000 2.531 46 A HA 0.520 4.888 4.320 0.079 0.000 0.236 46 A C -0.342 177.003 177.584 -0.400 0.000 1.062 46 A CA 0.556 52.384 52.037 -0.348 0.000 0.760 46 A CB -0.789 17.988 19.000 -0.372 0.000 0.995 46 A HN 1.061 nan 8.150 nan 0.000 0.501 47 A N 1.146 123.791 122.820 -0.292 0.000 2.590 47 A HA 0.742 5.110 4.320 0.079 0.000 0.294 47 A C 0.589 178.080 177.584 -0.156 0.000 1.046 47 A CA 0.314 52.237 52.037 -0.190 0.000 0.684 47 A CB -0.041 18.881 19.000 -0.130 0.000 1.279 47 A HN 2.878 nan 8.150 nan 0.000 0.415 48 G N 1.011 109.735 108.800 -0.126 0.000 2.596 48 G HA2 -0.196 3.811 3.960 0.079 0.000 0.295 48 G HA3 -0.196 3.811 3.960 0.079 0.000 0.295 48 G C 0.316 175.147 174.900 -0.116 0.000 1.240 48 G CA 1.417 46.459 45.100 -0.097 0.000 0.985 48 G HN 1.812 nan 8.290 nan 0.000 0.555 49 D N -1.012 119.336 120.400 -0.087 0.000 2.615 49 D HA 0.508 5.196 4.640 0.079 0.000 0.236 49 D C 0.197 176.438 176.300 -0.098 0.000 1.233 49 D CA 0.103 54.041 54.000 -0.104 0.000 0.829 49 D CB -0.040 40.717 40.800 -0.072 0.000 1.024 49 D HN 0.463 nan 8.370 nan 0.000 0.490 50 Y N -0.791 119.294 120.300 -0.359 0.000 3.217 50 Y HA 0.458 5.054 4.550 0.076 0.000 0.253 50 Y C -1.610 173.802 175.900 -0.813 0.000 2.287 50 Y CA -1.020 56.785 58.100 -0.492 0.000 0.933 50 Y CB 0.743 39.106 38.460 -0.161 0.000 1.794 50 Y HN -0.211 nan 8.280 nan 0.000 0.475 51 Y N 0.503 120.508 120.300 -0.492 0.000 2.534 51 Y HA 0.670 5.266 4.550 0.077 0.000 0.345 51 Y C 0.013 175.881 175.900 -0.052 0.000 1.031 51 Y CA -1.278 56.596 58.100 -0.377 0.000 1.022 51 Y CB 1.612 39.737 38.460 -0.559 0.000 1.292 51 Y HN 0.619 nan 8.280 nan 0.000 0.459 52 A N 2.287 125.175 122.820 0.114 0.000 2.561 52 A HA 0.335 4.703 4.320 0.079 0.000 0.234 52 A C -1.052 176.621 177.584 0.148 0.000 1.055 52 A CA 0.570 52.656 52.037 0.082 0.000 0.756 52 A CB -0.613 18.395 19.000 0.013 0.000 0.986 52 A HN 0.801 nan 8.150 nan 0.000 0.505 53 Y N -1.960 118.327 120.300 -0.021 0.000 2.656 53 Y HA 0.712 5.314 4.550 0.088 0.000 0.334 53 Y C -0.476 175.339 175.900 -0.140 0.000 1.179 53 Y CA -0.818 57.228 58.100 -0.090 0.000 1.050 53 Y CB 0.769 39.240 38.460 0.018 0.000 1.308 53 Y HN 1.074 nan 8.280 nan 0.000 0.456 54 A N 1.054 123.821 122.820 -0.087 0.000 2.401 54 A HA 0.877 5.245 4.320 0.079 0.000 0.310 54 A C -1.195 176.248 177.584 -0.235 0.000 1.075 54 A CA -0.817 51.083 52.037 -0.229 0.000 0.746 54 A CB 1.609 20.494 19.000 -0.192 0.000 1.277 54 A HN 0.794 nan 8.150 nan 0.000 0.425 55 T N 1.505 115.887 114.554 -0.286 0.000 2.879 55 T HA 0.608 5.006 4.350 0.079 0.000 0.290 55 T C -1.333 173.112 174.700 -0.425 0.000 0.993 55 T CA 0.041 62.026 62.100 -0.192 0.000 0.975 55 T CB 0.405 69.392 68.868 0.197 0.000 0.981 55 T HN 0.336 nan 8.240 nan 0.000 0.439 56 F N 1.564 121.572 119.950 0.096 0.000 2.449 56 F HA 0.635 5.192 4.527 0.049 0.000 0.342 56 F C 0.922 176.662 175.800 -0.101 0.000 1.127 56 F CA -0.898 57.059 58.000 -0.071 0.000 0.975 56 F CB 1.513 40.420 39.000 -0.154 0.000 1.146 56 F HN 0.683 nan 8.300 nan 0.000 0.444 57 G N 2.260 111.052 108.800 -0.014 0.000 2.412 57 G HA2 0.626 4.633 3.960 0.079 0.000 0.318 57 G HA3 0.626 4.633 3.960 0.079 0.000 0.318 57 G C -1.544 173.225 174.900 -0.217 0.000 1.146 57 G CA -0.318 44.797 45.100 0.023 0.000 0.882 57 G HN 0.386 nan 8.290 nan 0.000 0.501 58 F N -0.578 119.459 119.950 0.146 0.000 2.561 58 F HA 0.330 4.911 4.527 0.091 0.000 0.321 58 F C 1.841 177.718 175.800 0.129 0.000 1.065 58 F CA -0.473 57.595 58.000 0.114 0.000 0.934 58 F CB 2.319 41.369 39.000 0.084 0.000 1.215 58 F HN 0.581 nan 8.300 nan 0.000 0.471 59 T N -2.402 112.327 114.554 0.292 0.000 2.849 59 T HA -0.000 4.397 4.350 0.079 0.000 0.270 59 T C 0.557 175.381 174.700 0.206 0.000 1.066 59 T CA 1.207 63.447 62.100 0.232 0.000 1.130 59 T CB -0.353 68.642 68.868 0.212 0.000 0.864 59 T HN 0.597 nan 8.240 nan 0.000 0.481 60 S N -1.099 114.725 115.700 0.207 0.000 2.615 60 S HA 0.727 5.244 4.470 0.079 0.000 0.269 60 S C 0.770 175.444 174.600 0.124 0.000 1.161 60 S CA -0.471 57.817 58.200 0.147 0.000 0.817 60 S CB 1.152 64.418 63.200 0.110 0.000 1.131 60 S HN 0.313 nan 8.310 nan 0.000 0.467 61 A N 0.322 123.192 122.820 0.084 0.000 2.209 61 A HA 0.603 4.971 4.320 0.079 0.000 0.212 61 A C 1.309 178.901 177.584 0.013 0.000 1.158 61 A CA 0.781 52.847 52.037 0.049 0.000 0.742 61 A CB -1.345 17.682 19.000 0.044 0.000 0.790 61 A HN 1.568 nan 8.150 nan 0.000 0.472 62 A N -1.023 121.812 122.820 0.025 0.000 2.448 62 A HA 0.501 4.868 4.320 0.079 0.000 0.239 62 A C 1.593 179.162 177.584 -0.026 0.000 1.080 62 A CA 0.294 52.336 52.037 0.009 0.000 0.779 62 A CB 0.027 19.044 19.000 0.028 0.000 1.026 62 A HN 1.129 nan 8.150 nan 0.000 0.499 63 A N 0.422 123.224 122.820 -0.030 0.000 2.015 63 A HA -0.042 4.325 4.320 0.079 0.000 0.219 63 A C 1.188 178.739 177.584 -0.055 0.000 1.163 63 A CA 1.766 53.769 52.037 -0.057 0.000 0.646 63 A CB -0.368 18.609 19.000 -0.038 0.000 0.806 63 A HN 0.858 nan 8.150 nan 0.000 0.448 64 D N -0.588 119.804 120.400 -0.013 0.000 2.402 64 D HA 0.424 5.112 4.640 0.079 0.000 0.216 64 D C 0.584 176.916 176.300 0.055 0.000 1.128 64 D CA 0.334 54.342 54.000 0.013 0.000 0.833 64 D CB -0.650 40.165 40.800 0.024 0.000 0.971 64 D HN 0.324 nan 8.370 nan 0.000 0.503 65 A N 0.662 123.517 122.820 0.059 0.000 2.475 65 A HA 0.324 4.691 4.320 0.079 0.000 0.239 65 A C 0.350 178.104 177.584 0.283 0.000 1.087 65 A CA 0.059 52.191 52.037 0.159 0.000 0.779 65 A CB 0.381 19.489 19.000 0.179 0.000 1.036 65 A HN 0.177 nan 8.150 nan 0.000 0.506 66 K N 0.024 120.610 120.400 0.310 0.000 2.340 66 K HA 0.506 4.874 4.320 0.079 0.000 0.244 66 K C -1.125 175.488 176.600 0.022 0.000 0.973 66 K CA -0.943 55.482 56.287 0.231 0.000 0.828 66 K CB 2.083 34.646 32.500 0.105 0.000 1.226 66 K HN 0.377 nan 8.250 nan 0.000 0.437 67 V N 3.276 123.032 119.914 -0.265 0.000 2.458 67 V HA -0.082 4.086 4.120 0.079 0.000 0.287 67 V C 0.466 176.352 176.094 -0.348 0.000 1.009 67 V CA 0.757 62.714 62.300 -0.572 0.000 1.091 67 V CB -0.082 31.426 31.823 -0.525 0.000 0.960 67 V HN 0.906 nan 8.190 nan 0.000 0.476 68 D N 2.050 122.374 120.400 -0.127 0.000 2.469 68 D HA 0.135 4.823 4.640 0.079 0.000 0.213 68 D C 0.452 177.081 176.300 0.549 0.000 1.135 68 D CA 0.074 54.150 54.000 0.125 0.000 0.834 68 D CB 0.778 41.676 40.800 0.163 0.000 1.009 68 D HN 0.455 nan 8.370 nan 0.000 0.507 69 S N -0.610 115.379 115.700 0.482 0.000 2.566 69 S HA 0.522 5.039 4.470 0.079 0.000 0.273 69 S C -1.730 173.024 174.600 0.257 0.000 1.157 69 S CA -0.818 57.691 58.200 0.514 0.000 0.938 69 S CB 1.083 64.476 63.200 0.322 0.000 1.087 69 S HN 0.051 nan 8.310 nan 0.000 0.474 70 K N 2.626 123.199 120.400 0.289 0.000 2.463 70 K HA 0.651 5.018 4.320 0.079 0.000 0.255 70 K C -1.215 175.559 176.600 0.290 0.000 0.942 70 K CA -0.682 55.692 56.287 0.146 0.000 0.814 70 K CB 2.066 34.495 32.500 -0.118 0.000 1.122 70 K HN 0.516 nan 8.250 nan 0.000 0.425 71 S N 2.063 117.888 115.700 0.208 0.000 2.548 71 S HA 0.469 4.987 4.470 0.079 0.000 0.286 71 S C -1.496 173.105 174.600 0.001 0.000 1.098 71 S CA -0.879 57.432 58.200 0.184 0.000 0.930 71 S CB 1.880 65.174 63.200 0.156 0.000 1.070 71 S HN 0.616 nan 8.310 nan 0.000 0.480 72 Q N 0.510 120.228 119.800 -0.137 0.000 2.386 72 Q HA 0.614 5.001 4.340 0.079 0.000 0.274 72 Q C -1.875 173.841 176.000 -0.474 0.000 1.011 72 Q CA -0.693 54.776 55.803 -0.556 0.000 0.867 72 Q CB 1.138 29.224 28.738 -1.086 0.000 1.409 72 Q HN 0.507 nan 8.270 nan 0.000 0.395 73 E N 1.702 121.428 120.200 -0.790 0.000 2.234 73 E HA 0.403 4.800 4.350 0.079 0.000 0.266 73 E C -0.856 175.550 176.600 -0.323 0.000 0.877 73 E CA -1.043 55.062 56.400 -0.492 0.000 0.758 73 E CB 1.373 30.836 29.700 -0.396 0.000 1.170 73 E HN 0.650 nan 8.360 nan 0.000 0.415 74 K N 1.866 122.185 120.400 -0.135 0.000 3.230 74 K HA -0.186 4.181 4.320 0.079 0.000 0.285 74 K C 0.276 176.852 176.600 -0.040 0.000 1.196 74 K CA 0.488 56.740 56.287 -0.058 0.000 0.838 74 K CB -1.208 31.210 32.500 -0.137 0.000 1.262 74 K HN 0.655 nan 8.250 nan 0.000 0.492 75 L N -0.781 120.381 121.223 -0.103 0.000 2.609 75 L HA 0.237 4.624 4.340 0.079 0.000 0.230 75 L C 0.757 177.593 176.870 -0.057 0.000 1.064 75 L CA 0.163 54.938 54.840 -0.108 0.000 0.873 75 L CB 0.336 42.240 42.059 -0.258 0.000 1.139 75 L HN 0.010 nan 8.230 nan 0.000 0.490 76 L N 0.168 121.343 121.223 -0.079 0.000 2.341 76 L HA 0.664 5.051 4.340 0.079 0.000 0.278 76 L C -0.150 176.549 176.870 -0.286 0.000 1.005 76 L CA -0.506 54.276 54.840 -0.097 0.000 0.818 76 L CB 1.922 43.934 42.059 -0.078 0.000 1.259 76 L HN -0.107 nan 8.230 nan 0.000 0.418 77 A N 3.877 126.469 122.820 -0.381 0.000 2.293 77 A HA 0.846 5.214 4.320 0.079 0.000 0.302 77 A C -2.468 174.783 177.584 -0.556 0.000 1.119 77 A CA -1.441 50.059 52.037 -0.895 0.000 0.823 77 A CB 0.248 18.985 19.000 -0.439 0.000 1.097 77 A HN 0.454 nan 8.150 nan 0.000 0.491 78 P HA 0.192 nan 4.420 nan 0.000 0.275 78 P C 0.788 178.010 177.300 -0.130 0.000 1.227 78 P CA -0.081 62.893 63.100 -0.211 0.000 0.781 78 P CB 1.159 32.806 31.700 -0.088 0.000 0.906 79 S N 1.835 117.505 115.700 -0.050 0.000 2.387 79 S HA 0.105 4.623 4.470 0.079 0.000 0.226 79 S C 0.896 175.491 174.600 -0.008 0.000 1.026 79 S CA 0.733 58.917 58.200 -0.026 0.000 0.972 79 S CB -0.376 62.823 63.200 -0.003 0.000 0.814 79 S HN 0.592 nan 8.310 nan 0.000 0.477 80 A N 1.806 124.633 122.820 0.011 0.000 3.124 80 A HA 0.533 4.901 4.320 0.079 0.000 0.295 80 A C -3.196 174.416 177.584 0.048 0.000 1.199 80 A CA -1.193 50.859 52.037 0.025 0.000 0.845 80 A CB 0.533 19.548 19.000 0.025 0.000 1.381 80 A HN 0.279 nan 8.150 nan 0.000 0.537 81 P HA 0.161 nan 4.420 nan 0.000 0.266 81 P C 0.633 177.987 177.300 0.090 0.000 1.215 81 P CA 0.740 63.902 63.100 0.104 0.000 0.763 81 P CB 0.740 32.518 31.700 0.131 0.000 0.806 82 T N -0.365 114.244 114.554 0.092 0.000 3.262 82 T HA 0.142 4.539 4.350 0.079 0.000 0.300 82 T C 0.391 175.140 174.700 0.083 0.000 0.959 82 T CA -0.376 61.769 62.100 0.075 0.000 0.936 82 T CB -0.330 68.574 68.868 0.059 0.000 1.169 82 T HN 0.094 nan 8.240 nan 0.000 0.532 83 L N 4.190 125.475 121.223 0.103 0.000 2.485 83 L HA 0.550 4.938 4.340 0.079 0.000 0.275 83 L C 0.282 177.208 176.870 0.094 0.000 1.207 83 L CA 1.122 56.028 54.840 0.108 0.000 0.855 83 L CB 0.598 42.733 42.059 0.126 0.000 1.114 83 L HN 0.581 nan 8.230 nan 0.000 0.485 84 T N 1.658 116.269 114.554 0.095 0.000 2.864 84 T HA 0.311 4.708 4.350 0.079 0.000 0.299 84 T C 0.516 175.273 174.700 0.096 0.000 1.166 84 T CA -0.530 61.616 62.100 0.077 0.000 1.007 84 T CB 0.752 69.657 68.868 0.061 0.000 1.219 84 T HN 0.556 nan 8.240 nan 0.000 0.506 85 L N 1.644 122.903 121.223 0.060 0.000 2.265 85 L HA 0.212 4.600 4.340 0.079 0.000 0.215 85 L C 2.524 179.466 176.870 0.120 0.000 1.117 85 L CA 2.397 57.277 54.840 0.067 0.000 0.782 85 L CB -1.323 40.743 42.059 0.011 0.000 0.914 85 L HN 0.930 nan 8.230 nan 0.000 0.441 86 A N -0.157 122.713 122.820 0.085 0.000 1.832 86 A HA -0.203 4.165 4.320 0.079 0.000 0.214 86 A C 2.265 179.894 177.584 0.075 0.000 1.200 86 A CA 1.875 53.953 52.037 0.068 0.000 0.610 86 A CB -0.471 18.556 19.000 0.046 0.000 0.842 86 A HN 0.488 nan 8.150 nan 0.000 0.444 87 K N -1.305 119.143 120.400 0.080 0.000 2.057 87 K HA -0.139 4.228 4.320 0.079 0.000 0.207 87 K C 1.829 178.470 176.600 0.067 0.000 1.049 87 K CA 1.583 57.908 56.287 0.063 0.000 0.931 87 K CB -0.441 32.100 32.500 0.069 0.000 0.714 87 K HN 0.471 nan 8.250 nan 0.000 0.440 88 F N 3.027 122.967 119.950 -0.018 0.000 2.126 88 F HA -0.210 4.363 4.527 0.077 0.000 0.299 88 F C 1.676 177.443 175.800 -0.056 0.000 1.096 88 F CA 1.465 59.442 58.000 -0.038 0.000 1.255 88 F CB -0.152 38.825 39.000 -0.038 0.000 0.997 88 F HN 0.019 nan 8.300 nan 0.000 0.479 89 N N 0.375 119.137 118.700 0.103 0.000 2.512 89 N HA -0.113 4.674 4.740 0.079 0.000 0.183 89 N C 1.483 176.936 175.510 -0.095 0.000 1.073 89 N CA 0.868 53.915 53.050 -0.006 0.000 0.911 89 N CB -0.225 38.306 38.487 0.073 0.000 0.964 89 N HN 0.606 nan 8.380 nan 0.000 0.447 90 Q N -0.229 119.517 119.800 -0.091 0.000 2.354 90 Q HA 0.111 4.498 4.340 0.079 0.000 0.203 90 Q C 0.118 176.033 176.000 -0.143 0.000 0.933 90 Q CA 0.184 55.933 55.803 -0.089 0.000 0.901 90 Q CB 0.661 29.372 28.738 -0.046 0.000 1.007 90 Q HN 0.042 nan 8.270 nan 0.000 0.495 91 V N 2.773 122.548 119.914 -0.231 0.000 2.521 91 V HA 0.061 4.229 4.120 0.079 0.000 0.286 91 V C 0.432 176.342 176.094 -0.307 0.000 1.034 91 V CA 0.272 62.407 62.300 -0.275 0.000 1.045 91 V CB 0.788 32.385 31.823 -0.377 0.000 0.974 91 V HN 0.287 nan 8.190 nan 0.000 0.480 92 T N 1.757 116.170 114.554 -0.236 0.000 2.893 92 T HA 0.615 5.013 4.350 0.079 0.000 0.291 92 T C -0.529 174.033 174.700 -0.231 0.000 1.028 92 T CA -0.818 61.150 62.100 -0.220 0.000 0.995 92 T CB 1.575 70.354 68.868 -0.147 0.000 1.051 92 T HN 0.240 nan 8.240 nan 0.000 0.470 93 V N 2.764 122.532 119.914 -0.244 0.000 2.617 93 V HA 0.402 4.570 4.120 0.079 0.000 0.304 93 V C 1.738 177.736 176.094 -0.160 0.000 1.040 93 V CA 1.865 64.020 62.300 -0.241 0.000 1.149 93 V CB 0.041 31.736 31.823 -0.213 0.000 0.914 93 V HN 1.506 nan 8.190 nan 0.000 0.487 94 G N 3.904 112.617 108.800 -0.145 0.000 2.278 94 G HA2 -0.197 3.810 3.960 0.079 0.000 0.210 94 G HA3 -0.197 3.810 3.960 0.079 0.000 0.210 94 G C 0.221 175.093 174.900 -0.046 0.000 1.000 94 G CA -0.044 45.009 45.100 -0.079 0.000 0.635 94 G HN 0.520 nan 8.290 nan 0.000 0.495 95 M N 2.565 122.130 119.600 -0.059 0.000 2.252 95 M HA 0.342 4.870 4.480 0.079 0.000 0.333 95 M C 1.605 177.950 176.300 0.076 0.000 1.111 95 M CA 1.073 56.369 55.300 -0.007 0.000 1.140 95 M CB 0.450 33.037 32.600 -0.022 0.000 1.538 95 M HN 0.522 nan 8.290 nan 0.000 0.448 96 T N -0.861 113.741 114.554 0.081 0.000 2.788 96 T HA 0.225 4.623 4.350 0.079 0.000 0.280 96 T C 1.012 175.799 174.700 0.145 0.000 0.984 96 T CA -0.676 61.488 62.100 0.107 0.000 0.972 96 T CB 1.017 69.909 68.868 0.041 0.000 1.039 96 T HN 0.813 nan 8.240 nan 0.000 0.530 97 R N 0.357 120.866 120.500 0.015 0.000 2.083 97 R HA -0.129 4.258 4.340 0.079 0.000 0.237 97 R C 2.527 178.806 176.300 -0.034 0.000 1.137 97 R CA 1.733 57.734 56.100 -0.165 0.000 0.951 97 R CB -1.146 28.930 30.300 -0.373 0.000 0.851 97 R HN 0.823 nan 8.270 nan 0.000 0.434 98 A N 0.781 123.588 122.820 -0.022 0.000 1.883 98 A HA -0.246 4.122 4.320 0.079 0.000 0.217 98 A C 2.112 179.707 177.584 0.018 0.000 1.186 98 A CA 1.729 53.764 52.037 -0.002 0.000 0.624 98 A CB -0.606 18.392 19.000 -0.004 0.000 0.822 98 A HN 0.564 nan 8.150 nan 0.000 0.444 99 Q N -0.618 119.199 119.800 0.028 0.000 2.096 99 Q HA -0.134 4.254 4.340 0.079 0.000 0.204 99 Q C 2.168 178.189 176.000 0.034 0.000 0.982 99 Q CA 1.755 57.573 55.803 0.025 0.000 0.850 99 Q CB -0.391 28.359 28.738 0.020 0.000 0.901 99 Q HN 0.511 nan 8.270 nan 0.000 0.422 100 V N 1.112 121.070 119.914 0.074 0.000 2.295 100 V HA -0.255 3.912 4.120 0.079 0.000 0.246 100 V C 2.197 178.335 176.094 0.074 0.000 1.049 100 V CA 1.521 63.874 62.300 0.088 0.000 1.024 100 V CB -0.540 31.421 31.823 0.231 0.000 0.648 100 V HN 0.354 nan 8.190 nan 0.000 0.447 101 L N 0.183 121.447 121.223 0.069 0.000 2.046 101 L HA -0.174 4.213 4.340 0.079 0.000 0.208 101 L C 2.782 179.677 176.870 0.042 0.000 1.077 101 L CA 1.613 56.486 54.840 0.055 0.000 0.747 101 L CB -0.931 41.149 42.059 0.035 0.000 0.896 101 L HN 0.373 nan 8.230 nan 0.000 0.432 102 A N -0.195 122.643 122.820 0.031 0.000 1.940 102 A HA -0.214 4.154 4.320 0.079 0.000 0.219 102 A C 2.362 179.960 177.584 0.024 0.000 1.176 102 A CA 2.469 54.520 52.037 0.023 0.000 0.631 102 A CB -0.871 18.138 19.000 0.015 0.000 0.814 102 A HN 0.426 nan 8.150 nan 0.000 0.446 103 T N -0.449 114.118 114.554 0.021 0.000 2.770 103 T HA -0.060 4.337 4.350 0.079 0.000 0.263 103 T C 1.860 176.578 174.700 0.031 0.000 1.039 103 T CA 1.852 63.961 62.100 0.014 0.000 1.142 103 T CB -0.495 68.368 68.868 -0.009 0.000 0.868 103 T HN 0.662 nan 8.240 nan 0.000 0.435 104 V N -1.335 118.606 119.914 0.046 0.000 3.506 104 V HA 0.598 4.766 4.120 0.079 0.000 0.263 104 V C 0.902 177.039 176.094 0.072 0.000 1.203 104 V CA 0.268 62.609 62.300 0.070 0.000 1.133 104 V CB -0.990 30.888 31.823 0.092 0.000 0.802 104 V HN 0.613 nan 8.190 nan 0.000 0.459 105 G N 0.249 109.084 108.800 0.059 0.000 3.069 105 G HA2 -0.124 3.884 3.960 0.079 0.000 0.686 105 G HA3 -0.124 3.884 3.960 0.079 0.000 0.686 105 G C -0.394 174.541 174.900 0.057 0.000 1.161 105 G CA -0.016 45.117 45.100 0.056 0.000 0.804 105 G HN 0.284 nan 8.290 nan 0.000 0.608 106 Q N 0.245 120.073 119.800 0.046 0.000 2.466 106 Q HA 0.246 4.633 4.340 0.079 0.000 0.210 106 Q C 2.078 178.105 176.000 0.045 0.000 0.961 106 Q CA 1.140 56.968 55.803 0.043 0.000 0.953 106 Q CB 0.260 29.017 28.738 0.031 0.000 1.011 106 Q HN 0.931 nan 8.270 nan 0.000 0.516 107 G N -1.671 107.159 108.800 0.050 0.000 3.228 107 G HA2 0.017 4.025 3.960 0.079 0.000 0.245 107 G HA3 0.017 4.025 3.960 0.079 0.000 0.245 107 G C 0.911 175.851 174.900 0.067 0.000 1.051 107 G CA -0.190 44.938 45.100 0.047 0.000 0.809 107 G HN 0.129 nan 8.290 nan 0.000 0.531 108 S N -0.267 115.488 115.700 0.092 0.000 2.501 108 S HA 0.120 4.637 4.470 0.079 0.000 0.220 108 S C 0.695 175.406 174.600 0.184 0.000 0.997 108 S CA -0.067 58.215 58.200 0.137 0.000 0.919 108 S CB 0.150 63.427 63.200 0.128 0.000 0.778 108 S HN 0.356 nan 8.310 nan 0.000 0.523 109 c N 2.603 121.290 118.600 0.146 0.000 2.411 109 c HA 0.767 5.384 4.570 0.079 0.000 0.330 109 c C 0.732 174.917 174.090 0.159 0.000 1.224 109 c CA -0.993 55.431 56.329 0.158 0.000 1.770 109 c CB 1.082 43.678 42.510 0.143 0.000 2.297 109 c HN 0.522 nan 8.230 nan 0.000 0.507 110 T N -0.878 113.796 114.554 0.199 0.000 2.930 110 T HA 0.552 4.950 4.350 0.079 0.000 0.290 110 T C -0.488 174.338 174.700 0.209 0.000 1.052 110 T CA -0.403 61.799 62.100 0.170 0.000 1.017 110 T CB 1.248 70.204 68.868 0.148 0.000 1.137 110 T HN 0.525 nan 8.240 nan 0.000 0.511 111 T N 2.758 117.437 114.554 0.210 0.000 2.739 111 T HA 0.115 4.512 4.350 0.079 0.000 0.298 111 T C 0.199 175.093 174.700 0.323 0.000 0.929 111 T CA -0.579 61.686 62.100 0.276 0.000 1.014 111 T CB 0.189 69.224 68.868 0.280 0.000 0.914 111 T HN 0.678 nan 8.240 nan 0.000 0.509 112 W N 3.919 125.307 121.300 0.147 0.000 2.407 112 W HA 0.199 4.898 4.660 0.066 0.000 0.305 112 W C 0.757 177.339 176.519 0.104 0.000 1.196 112 W CA 0.465 57.864 57.345 0.090 0.000 1.311 112 W CB -0.227 29.295 29.460 0.104 0.000 1.135 112 W HN 0.513 nan 8.180 nan 0.000 0.514 113 S N -0.073 115.825 115.700 0.329 0.000 2.546 113 S HA 0.421 4.938 4.470 0.079 0.000 0.272 113 S C -1.531 173.203 174.600 0.223 0.000 1.140 113 S CA -0.602 57.698 58.200 0.166 0.000 0.920 113 S CB 1.509 64.659 63.200 -0.084 0.000 1.083 113 S HN 0.123 nan 8.310 nan 0.000 0.476 114 E N 3.609 123.964 120.200 0.258 0.000 2.317 114 E HA 0.368 4.765 4.350 0.079 0.000 0.270 114 E C -2.146 174.594 176.600 0.234 0.000 0.899 114 E CA -0.552 55.984 56.400 0.226 0.000 0.814 114 E CB 1.271 31.193 29.700 0.370 0.000 1.296 114 E HN 0.720 nan 8.360 nan 0.000 0.404 115 Y N 4.415 124.595 120.300 -0.201 0.000 2.373 115 Y HA 0.413 5.007 4.550 0.072 0.000 0.336 115 Y C -1.851 173.797 175.900 -0.420 0.000 0.979 115 Y CA -0.866 57.137 58.100 -0.163 0.000 1.080 115 Y CB 1.210 39.650 38.460 -0.033 0.000 1.190 115 Y HN 0.470 nan 8.280 nan 0.000 0.446 116 Y N 8.149 128.215 120.300 -0.391 0.000 2.593 116 Y HA 0.313 4.897 4.550 0.057 0.000 0.331 116 Y C -1.907 173.601 175.900 -0.653 0.000 0.986 116 Y CA -2.451 55.386 58.100 -0.437 0.000 1.262 116 Y CB 0.874 39.242 38.460 -0.153 0.000 1.098 116 Y HN 0.573 nan 8.280 nan 0.000 0.506 117 P HA -0.125 nan 4.420 nan 0.000 0.222 117 P C 0.839 178.084 177.300 -0.091 0.000 1.147 117 P CA 1.206 64.019 63.100 -0.478 0.000 0.790 117 P CB 0.465 32.009 31.700 -0.259 0.000 0.780 118 A N -2.422 120.376 122.820 -0.037 0.000 2.594 118 A HA 0.178 4.546 4.320 0.079 0.000 0.287 118 A C 0.052 177.658 177.584 0.036 0.000 1.227 118 A CA -0.614 51.433 52.037 0.015 0.000 0.952 118 A CB -1.164 17.832 19.000 -0.008 0.000 1.161 118 A HN 0.034 nan 8.150 nan 0.000 0.524 119 Y N 2.051 122.338 120.300 -0.021 0.000 2.987 119 Y HA 0.031 4.624 4.550 0.072 0.000 0.339 119 Y C -0.723 175.161 175.900 -0.026 0.000 1.272 119 Y CA 0.094 58.170 58.100 -0.040 0.000 1.562 119 Y CB 0.794 39.264 38.460 0.016 0.000 1.253 119 Y HN 0.295 nan 8.280 nan 0.000 0.604 120 P HA -0.033 nan 4.420 nan 0.000 0.249 120 P C 0.049 176.928 177.300 -0.702 0.000 1.229 120 P CA 0.330 62.599 63.100 -1.386 0.000 0.788 120 P CB 0.180 31.319 31.700 -0.935 0.000 1.072 121 S N 0.930 116.414 115.700 -0.361 0.000 2.572 121 S HA 0.129 4.647 4.470 0.079 0.000 0.279 121 S C 1.343 175.840 174.600 -0.171 0.000 1.341 121 S CA 0.200 58.268 58.200 -0.221 0.000 1.043 121 S CB 0.236 63.366 63.200 -0.117 0.000 0.887 121 S HN 0.268 nan 8.310 nan 0.000 0.516 122 T N 1.892 116.373 114.554 -0.123 0.000 3.107 122 T HA 0.417 4.814 4.350 0.079 0.000 0.249 122 T C 0.550 175.301 174.700 0.085 0.000 1.096 122 T CA 0.116 62.237 62.100 0.034 0.000 1.012 122 T CB -0.241 68.624 68.868 -0.005 0.000 0.977 122 T HN 0.778 nan 8.240 nan 0.000 0.527 123 A N 0.757 123.588 122.820 0.018 0.000 2.492 123 A HA 0.559 4.927 4.320 0.079 0.000 0.254 123 A C 1.663 179.254 177.584 0.011 0.000 1.091 123 A CA 0.161 52.205 52.037 0.012 0.000 0.768 123 A CB -0.998 17.998 19.000 -0.006 0.000 1.028 123 A HN 1.387 nan 8.150 nan 0.000 0.498 124 G N 1.180 109.985 108.800 0.009 0.000 2.179 124 G HA2 -0.112 3.895 3.960 0.079 0.000 0.260 124 G HA3 -0.112 3.895 3.960 0.079 0.000 0.260 124 G C 0.587 175.462 174.900 -0.042 0.000 0.977 124 G CA 0.254 45.351 45.100 -0.006 0.000 0.641 124 G HN 2.158 nan 8.290 nan 0.000 0.533 125 V N 2.324 122.209 119.914 -0.049 0.000 2.752 125 V HA 0.448 4.615 4.120 0.079 0.000 0.306 125 V C 0.910 176.940 176.094 -0.108 0.000 1.099 125 V CA 1.653 63.839 62.300 -0.191 0.000 1.240 125 V CB 0.721 32.441 31.823 -0.172 0.000 0.887 125 V HN 1.289 nan 8.190 nan 0.000 0.499 126 T N 5.783 120.267 114.554 -0.116 0.000 2.856 126 T HA 0.692 5.090 4.350 0.079 0.000 0.283 126 T C -0.885 173.860 174.700 0.074 0.000 1.008 126 T CA -0.832 61.301 62.100 0.055 0.000 0.997 126 T CB 1.652 70.600 68.868 0.135 0.000 0.992 126 T HN 0.884 nan 8.240 nan 0.000 0.454 127 L N 1.784 123.126 121.223 0.198 0.000 2.409 127 L HA 0.720 5.108 4.340 0.079 0.000 0.272 127 L C -0.795 176.322 176.870 0.412 0.000 0.980 127 L CA -0.283 54.703 54.840 0.244 0.000 0.826 127 L CB 2.418 44.580 42.059 0.172 0.000 1.268 127 L HN 0.848 nan 8.230 nan 0.000 0.407 128 S N 5.390 121.316 115.700 0.377 0.000 2.449 128 S HA 0.700 5.217 4.470 0.079 0.000 0.310 128 S C -0.615 174.331 174.600 0.577 0.000 1.096 128 S CA -0.490 58.031 58.200 0.536 0.000 1.095 128 S CB 0.874 64.326 63.200 0.420 0.000 1.007 128 S HN 0.521 nan 8.310 nan 0.000 0.474 129 L N 3.118 124.720 121.223 0.633 0.000 2.309 129 L HA 0.516 4.904 4.340 0.079 0.000 0.282 129 L C 0.154 177.345 176.870 0.535 0.000 1.036 129 L CA -0.616 54.527 54.840 0.505 0.000 0.806 129 L CB 1.676 43.990 42.059 0.425 0.000 1.220 129 L HN 0.622 nan 8.230 nan 0.000 0.429 130 S N 1.045 116.941 115.700 0.327 0.000 2.429 130 S HA 0.549 5.067 4.470 0.079 0.000 0.302 130 S C -0.543 173.897 174.600 -0.266 0.000 1.115 130 S CA -0.804 57.398 58.200 0.004 0.000 1.095 130 S CB 1.032 64.078 63.200 -0.257 0.000 0.987 130 S HN 0.525 nan 8.310 nan 0.000 0.474 131 c N 3.524 121.925 118.600 -0.330 0.000 2.456 131 c HA 0.770 5.387 4.570 0.079 0.000 0.325 131 c C -0.558 173.255 174.090 -0.461 0.000 1.217 131 c CA -0.778 55.402 56.329 -0.249 0.000 1.687 131 c CB -0.269 42.267 42.510 0.043 0.000 2.270 131 c HN 0.883 nan 8.230 nan 0.000 0.499 132 F N 1.763 121.777 119.950 0.107 0.000 2.546 132 F HA 0.470 5.039 4.527 0.071 0.000 0.320 132 F C 0.425 176.275 175.800 0.083 0.000 1.076 132 F CA -0.716 57.342 58.000 0.097 0.000 0.928 132 F CB 1.146 40.205 39.000 0.098 0.000 1.189 132 F HN 0.598 nan 8.300 nan 0.000 0.465 133 D N -0.023 120.530 120.400 0.254 0.000 2.506 133 D HA 0.262 4.949 4.640 0.079 0.000 0.272 133 D C 1.229 177.620 176.300 0.151 0.000 1.214 133 D CA -0.551 53.548 54.000 0.165 0.000 1.067 133 D CB -0.013 40.856 40.800 0.115 0.000 1.117 133 D HN 0.293 nan 8.370 nan 0.000 0.578 134 V N -0.251 119.724 119.914 0.102 0.000 2.351 134 V HA -0.401 3.767 4.120 0.079 0.000 0.243 134 V C 1.728 177.869 176.094 0.078 0.000 1.046 134 V CA 2.964 65.310 62.300 0.077 0.000 1.107 134 V CB -1.141 30.718 31.823 0.059 0.000 0.842 134 V HN 0.916 nan 8.190 nan 0.000 0.482 135 D N -0.297 120.151 120.400 0.080 0.000 2.441 135 D HA 0.175 4.862 4.640 0.079 0.000 0.210 135 D C 1.892 178.239 176.300 0.078 0.000 1.102 135 D CA 0.761 54.798 54.000 0.062 0.000 0.840 135 D CB 0.077 40.901 40.800 0.041 0.000 0.990 135 D HN 0.390 nan 8.370 nan 0.000 0.505 136 G N 0.019 108.908 108.800 0.148 0.000 2.581 136 G HA2 -0.292 3.715 3.960 0.079 0.000 0.223 136 G HA3 -0.292 3.715 3.960 0.079 0.000 0.223 136 G C 0.399 175.398 174.900 0.165 0.000 1.094 136 G CA 0.696 45.938 45.100 0.238 0.000 0.736 136 G HN 0.432 nan 8.290 nan 0.000 0.588 137 Y N 1.793 121.963 120.300 -0.217 0.000 2.931 137 Y HA 0.445 5.046 4.550 0.084 0.000 0.330 137 Y C 1.212 176.963 175.900 -0.248 0.000 1.115 137 Y CA -0.673 57.130 58.100 -0.494 0.000 1.283 137 Y CB 0.582 38.546 38.460 -0.828 0.000 1.215 137 Y HN 0.157 nan 8.280 nan 0.000 0.534 138 S N -0.237 115.262 115.700 -0.335 0.000 3.226 138 S HA 0.211 4.728 4.470 0.079 0.000 0.195 138 S C 0.728 175.172 174.600 -0.260 0.000 0.793 138 S CA 0.050 58.117 58.200 -0.223 0.000 0.816 138 S CB -0.418 62.718 63.200 -0.106 0.000 0.847 138 S HN 0.357 nan 8.310 nan 0.000 0.630 145 G N 1.845 110.716 108.800 0.119 0.000 2.830 145 G HA2 0.044 4.051 3.960 0.079 0.000 0.298 145 G HA3 0.044 4.051 3.960 0.079 0.000 0.298 145 G C -0.583 174.407 174.900 0.150 0.000 1.031 145 G CA -0.153 45.018 45.100 0.119 0.000 1.179 145 G HN 1.493 nan 8.290 nan 0.000 0.527 146 S N -0.231 115.550 115.700 0.135 0.000 2.636 146 S HA 1.062 5.579 4.470 0.079 0.000 0.268 146 S C -0.194 174.488 174.600 0.137 0.000 1.159 146 S CA 0.097 58.332 58.200 0.059 0.000 0.815 146 S CB 1.835 64.983 63.200 -0.087 0.000 1.130 146 S HN 2.407 nan 8.310 nan 0.000 0.471 147 A N 0.398 123.275 122.820 0.095 0.000 2.527 147 A HA 0.804 5.171 4.320 0.079 0.000 0.293 147 A C -1.293 176.560 177.584 0.448 0.000 1.117 147 A CA -0.645 51.549 52.037 0.262 0.000 0.723 147 A CB 1.306 20.462 19.000 0.261 0.000 1.313 147 A HN 1.056 nan 8.150 nan 0.000 0.411 148 H N 1.345 120.722 119.070 0.511 0.000 2.539 148 H HA 0.652 5.254 4.556 0.076 0.000 0.332 148 H C -1.746 173.882 175.328 0.500 0.000 1.031 148 H CA -0.647 55.786 56.048 0.642 0.000 1.206 148 H CB 0.748 31.088 29.762 0.963 0.000 1.446 148 H HN 0.515 nan 8.280 nan 0.000 0.496 149 L N 6.362 127.767 121.223 0.303 0.000 2.349 149 L HA 0.317 4.704 4.340 0.079 0.000 0.278 149 L C -1.198 175.638 176.870 -0.058 0.000 0.996 149 L CA -0.957 53.825 54.840 -0.098 0.000 0.825 149 L CB 1.107 43.175 42.059 0.015 0.000 1.243 149 L HN 0.597 nan 8.230 nan 0.000 0.412 150 W N 2.856 123.856 121.300 -0.500 0.000 2.666 150 W HA 0.828 5.532 4.660 0.074 0.000 0.334 150 W C -1.691 174.567 176.519 -0.435 0.000 1.051 150 W CA -0.954 56.219 57.345 -0.287 0.000 1.224 150 W CB 0.602 29.908 29.460 -0.257 0.000 1.405 150 W HN 0.042 nan 8.180 nan 0.000 0.513 151 F N 1.379 121.423 119.950 0.156 0.000 2.563 151 F HA 0.698 5.278 4.527 0.088 0.000 0.316 151 F C 0.076 175.932 175.800 0.093 0.000 1.076 151 F CA -1.281 56.756 58.000 0.062 0.000 0.921 151 F CB 2.529 41.549 39.000 0.033 0.000 1.209 151 F HN 0.244 nan 8.300 nan 0.000 0.462 152 T N 1.296 115.990 114.554 0.234 0.000 2.824 152 T HA 0.278 4.675 4.350 0.079 0.000 0.282 152 T C -0.843 173.929 174.700 0.120 0.000 0.993 152 T CA -0.678 61.514 62.100 0.153 0.000 0.967 152 T CB 1.128 70.065 68.868 0.115 0.000 0.960 152 T HN 0.615 nan 8.240 nan 0.000 0.441 153 D N 2.150 122.599 120.400 0.081 0.000 2.751 153 D HA -0.200 4.487 4.640 0.079 0.000 0.233 153 D C 1.295 177.637 176.300 0.069 0.000 1.149 153 D CA 1.900 55.934 54.000 0.058 0.000 0.682 153 D CB -1.162 39.665 40.800 0.045 0.000 1.068 153 D HN 1.262 nan 8.370 nan 0.000 0.429 154 G N -2.009 106.846 108.800 0.091 0.000 2.168 154 G HA2 -0.324 3.684 3.960 0.079 0.000 0.263 154 G HA3 -0.324 3.684 3.960 0.079 0.000 0.263 154 G C 0.371 175.384 174.900 0.189 0.000 0.977 154 G CA 0.439 45.577 45.100 0.064 0.000 0.659 154 G HN 0.593 nan 8.290 nan 0.000 0.533 155 V N 1.160 121.213 119.914 0.231 0.000 2.435 155 V HA 0.612 4.780 4.120 0.079 0.000 0.290 155 V C 0.692 176.875 176.094 0.148 0.000 1.030 155 V CA -0.861 61.556 62.300 0.194 0.000 0.881 155 V CB 1.723 33.591 31.823 0.074 0.000 0.983 155 V HN 0.453 nan 8.190 nan 0.000 0.445 156 L N 4.927 126.137 121.223 -0.022 0.000 2.513 156 L HA 0.135 4.523 4.340 0.079 0.000 0.272 156 L C 1.271 177.876 176.870 -0.441 0.000 1.187 156 L CA 0.940 55.434 54.840 -0.577 0.000 0.895 156 L CB 0.570 42.242 42.059 -0.645 0.000 1.147 156 L HN 0.678 nan 8.230 nan 0.000 0.483 157 Q N 4.170 123.641 119.800 -0.549 0.000 2.373 157 Q HA 0.397 4.784 4.340 0.079 0.000 0.210 157 Q C 0.581 176.214 176.000 -0.612 0.000 0.913 157 Q CA 0.727 56.308 55.803 -0.370 0.000 0.911 157 Q CB 0.964 29.672 28.738 -0.050 0.000 1.040 157 Q HN 0.877 nan 8.270 nan 0.000 0.521 158 G N 0.704 108.702 108.800 -1.337 0.000 2.495 158 G HA2 0.504 4.511 3.960 0.079 0.000 0.294 158 G HA3 0.504 4.511 3.960 0.079 0.000 0.294 158 G C -1.766 171.933 174.900 -2.001 0.000 1.397 158 G CA -0.731 43.456 45.100 -1.522 0.000 0.790 158 G HN 0.043 nan 8.290 nan 0.000 0.486 159 K N -1.000 118.576 120.400 -1.374 0.000 2.568 159 K HA 0.823 5.190 4.320 0.079 0.000 0.273 159 K C -1.138 175.420 176.600 -0.071 0.000 0.951 159 K CA -1.135 54.723 56.287 -0.715 0.000 0.854 159 K CB 2.811 34.944 32.500 -0.612 0.000 1.424 159 K HN 0.718 nan 8.250 nan 0.000 0.427 160 R N 1.111 121.767 120.500 0.259 0.000 2.643 160 R HA 0.218 4.606 4.340 0.079 0.000 0.269 160 R C -1.776 174.338 176.300 -0.310 0.000 1.037 160 R CA -0.449 55.681 56.100 0.049 0.000 0.894 160 R CB 2.266 32.581 30.300 0.024 0.000 1.238 160 R HN 0.938 nan 8.270 nan 0.000 0.459 161 Q N 1.686 120.968 119.800 -0.863 0.000 2.495 161 Q HA 0.559 4.946 4.340 0.079 0.000 0.287 161 Q C -1.656 173.787 176.000 -0.928 0.000 1.078 161 Q CA -0.734 54.540 55.803 -0.882 0.000 0.793 161 Q CB 1.916 29.892 28.738 -1.271 0.000 1.459 161 Q HN 0.478 nan 8.270 nan 0.000 0.422 162 W N 1.460 122.670 121.300 -0.150 0.000 2.687 162 W HA 0.281 4.988 4.660 0.077 0.000 0.328 162 W C -0.908 175.561 176.519 -0.084 0.000 1.012 162 W CA -0.537 56.757 57.345 -0.084 0.000 1.262 162 W CB 1.578 31.016 29.460 -0.036 0.000 1.331 162 W HN 0.916 nan 8.180 nan 0.000 0.433 163 D N 1.666 122.111 120.400 0.076 0.000 2.746 163 D HA -0.193 4.495 4.640 0.079 0.000 0.236 163 D C -0.104 176.204 176.300 0.013 0.000 1.129 163 D CA 0.959 54.987 54.000 0.046 0.000 0.691 163 D CB -1.505 39.344 40.800 0.082 0.000 1.077 163 D HN 0.292 nan 8.370 nan 0.000 0.432 164 L N 0.075 121.265 121.223 -0.056 0.000 2.417 164 L HA 0.356 4.744 4.340 0.079 0.000 0.268 164 L C 1.333 178.185 176.870 -0.030 0.000 1.158 164 L CA -0.431 54.375 54.840 -0.058 0.000 0.819 164 L CB 1.069 43.035 42.059 -0.155 0.000 1.112 164 L HN -0.024 nan 8.230 nan 0.000 0.458 165 V N 0.000 119.914 119.914 -0.000 0.000 2.409 165 V HA 0.000 4.168 4.120 0.079 0.000 0.244 165 V CA 0.000 62.305 62.300 0.008 0.000 1.235 165 V CB 0.000 31.834 31.823 0.018 0.000 1.184 165 V HN 0.000 nan 8.190 nan 0.000 0.556