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 1s2l_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDDGFX DATA SEQUENCE XXXXXXXXXX XXXSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE EIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.292 55.300 -0.013 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.008 0.000 1.302 2 K N 0.636 121.030 120.400 -0.010 0.000 2.472 2 K HA 0.615 4.957 4.320 0.036 0.000 0.280 2 K C 0.042 176.642 176.600 0.000 0.000 1.028 2 K CA 0.603 56.886 56.287 -0.007 0.000 1.045 2 K CB -0.461 32.036 32.500 -0.005 0.000 0.902 2 K HN 0.777 nan 8.250 nan 0.000 0.478 3 A N 2.220 125.043 122.820 0.005 0.000 2.401 3 A HA 0.411 4.753 4.320 0.036 0.000 0.259 3 A C 1.436 179.028 177.584 0.013 0.000 1.103 3 A CA -0.203 51.841 52.037 0.012 0.000 0.789 3 A CB 0.644 19.657 19.000 0.021 0.000 1.035 3 A HN 0.981 nan 8.150 nan 0.000 0.491 4 V N 1.672 121.593 119.914 0.012 0.000 3.026 4 V HA 0.127 4.268 4.120 0.036 0.000 0.265 4 V C 0.959 177.062 176.094 0.015 0.000 1.121 4 V CA 2.211 64.518 62.300 0.011 0.000 1.142 4 V CB -1.956 29.873 31.823 0.010 0.000 0.730 4 V HN 1.151 nan 8.190 nan 0.000 0.503 5 V N -2.651 117.275 119.914 0.020 0.000 3.236 5 V HA 0.554 4.695 4.120 0.036 0.000 0.287 5 V C -3.082 173.032 176.094 0.034 0.000 1.491 5 V CA -2.100 60.215 62.300 0.025 0.000 1.037 5 V CB 1.735 33.571 31.823 0.022 0.000 1.160 5 V HN -0.057 nan 8.190 nan 0.000 0.453 6 P HA 0.287 nan 4.420 nan 0.000 0.260 6 P C 0.396 177.731 177.300 0.058 0.000 1.172 6 P CA 0.926 64.058 63.100 0.054 0.000 0.760 6 P CB 0.675 32.407 31.700 0.054 0.000 0.773 7 T N 1.065 115.661 114.554 0.071 0.000 2.978 7 T HA 0.153 4.525 4.350 0.036 0.000 0.248 7 T C 0.979 175.734 174.700 0.091 0.000 1.018 7 T CA 0.217 62.359 62.100 0.071 0.000 1.026 7 T CB 0.019 68.924 68.868 0.063 0.000 1.032 7 T HN 0.505 nan 8.240 nan 0.000 0.485 8 G N 2.122 110.995 108.800 0.122 0.000 2.340 8 G HA2 0.333 4.315 3.960 0.036 0.000 0.245 8 G HA3 0.333 4.315 3.960 0.036 0.000 0.245 8 G C -0.625 174.318 174.900 0.071 0.000 1.294 8 G CA -0.041 45.140 45.100 0.137 0.000 0.896 8 G HN 0.286 nan 8.290 nan 0.000 0.522 9 K N 2.977 123.422 120.400 0.075 0.000 2.572 9 K HA 0.222 4.564 4.320 0.036 0.000 0.244 9 K C -0.475 176.164 176.600 0.065 0.000 0.965 9 K CA -0.762 55.583 56.287 0.096 0.000 0.943 9 K CB 1.576 34.152 32.500 0.126 0.000 1.154 9 K HN 0.273 nan 8.250 nan 0.000 0.447 10 I N 2.720 123.271 120.570 -0.032 0.000 2.428 10 I HA 0.115 4.306 4.170 0.036 0.000 0.289 10 I C -0.111 176.047 176.117 0.067 0.000 1.019 10 I CA -0.597 60.659 61.300 -0.074 0.000 1.351 10 I CB 0.070 37.893 38.000 -0.296 0.000 1.412 10 I HN 0.524 nan 8.210 nan 0.000 0.513 11 Y N 6.992 127.270 120.300 -0.036 0.000 2.491 11 Y HA 0.440 5.016 4.550 0.045 0.000 0.334 11 Y C -0.659 175.160 175.900 -0.134 0.000 0.969 11 Y CA -0.992 57.114 58.100 0.010 0.000 1.241 11 Y CB 1.171 39.625 38.460 -0.009 0.000 1.105 11 Y HN 0.484 nan 8.280 nan 0.000 0.503 12 L N 6.794 127.784 121.223 -0.388 0.000 2.295 12 L HA 0.556 4.917 4.340 0.036 0.000 0.288 12 L C 0.288 176.906 176.870 -0.419 0.000 1.079 12 L CA 0.043 54.686 54.840 -0.329 0.000 0.830 12 L CB 0.239 42.222 42.059 -0.127 0.000 1.200 12 L HN 0.795 nan 8.230 nan 0.000 0.438 13 G N 3.082 111.537 108.800 -0.575 0.000 2.319 13 G HA2 0.534 4.516 3.960 0.036 0.000 0.308 13 G HA3 0.534 4.516 3.960 0.036 0.000 0.308 13 G C -0.880 174.136 174.900 0.193 0.000 1.117 13 G CA -0.174 44.797 45.100 -0.214 0.000 0.903 13 G HN 0.693 nan 8.290 nan 0.000 0.436 14 S N 2.652 118.515 115.700 0.270 0.000 2.543 14 S HA 0.666 5.158 4.470 0.036 0.000 0.274 14 S C -3.032 171.661 174.600 0.154 0.000 1.149 14 S CA -0.791 57.564 58.200 0.259 0.000 0.866 14 S CB 1.967 65.312 63.200 0.242 0.000 1.111 14 S HN 0.303 nan 8.310 nan 0.000 0.457 15 P HA 0.511 nan 4.420 nan 0.000 0.274 15 P C -1.308 175.934 177.300 -0.097 0.000 1.246 15 P CA -0.243 62.860 63.100 0.004 0.000 0.795 15 P CB 0.273 31.992 31.700 0.032 0.000 1.006 16 F N -0.068 119.560 119.950 -0.535 0.000 2.675 16 F HA 0.371 4.920 4.527 0.037 0.000 0.324 16 F C -0.422 175.243 175.800 -0.225 0.000 1.106 16 F CA -1.026 56.624 58.000 -0.582 0.000 0.970 16 F CB 0.515 38.783 39.000 -1.220 0.000 1.385 16 F HN 0.230 nan 8.300 nan 0.000 0.489 17 Y N 1.419 121.227 120.300 -0.821 0.000 2.953 17 Y HA -0.090 4.482 4.550 0.036 0.000 0.216 17 Y C 0.743 176.496 175.900 -0.244 0.000 1.125 17 Y CA 1.001 58.780 58.100 -0.534 0.000 0.882 17 Y CB -1.869 36.393 38.460 -0.330 0.000 1.148 17 Y HN 0.591 nan 8.280 nan 0.000 0.479 18 S N 0.372 116.023 115.700 -0.082 0.000 2.794 18 S HA 0.426 4.917 4.470 0.036 0.000 0.244 18 S C -0.090 174.474 174.600 -0.059 0.000 1.045 18 S CA -0.206 57.970 58.200 -0.041 0.000 1.114 18 S CB 0.392 63.577 63.200 -0.026 0.000 1.085 18 S HN 0.384 nan 8.310 nan 0.000 0.488 19 D N 0.083 120.440 120.400 -0.071 0.000 10.830 19 D HA -0.150 4.511 4.640 0.036 0.000 0.342 19 D C 1.108 177.355 176.300 -0.089 0.000 3.116 19 D CA 1.308 55.267 54.000 -0.068 0.000 2.688 19 D CB -0.701 40.074 40.800 -0.043 0.000 1.183 19 D HN 1.556 nan 8.370 nan 0.000 0.934 20 A N 2.413 125.178 122.820 -0.090 0.000 1.691 20 A HA -0.466 3.876 4.320 0.036 0.000 0.227 20 A C 1.868 179.359 177.584 -0.154 0.000 0.423 20 A CA 2.860 54.834 52.037 -0.105 0.000 1.102 20 A CB -1.626 17.322 19.000 -0.087 0.000 1.455 20 A HN 0.713 nan 8.150 nan 0.000 0.714 21 Q N -1.211 118.493 119.800 -0.160 0.000 2.077 21 Q HA -0.230 4.131 4.340 0.036 0.000 0.206 21 Q C 2.539 178.433 176.000 -0.176 0.000 0.989 21 Q CA 3.252 58.956 55.803 -0.165 0.000 0.853 21 Q CB -0.450 28.211 28.738 -0.128 0.000 0.907 21 Q HN 1.127 nan 8.270 nan 0.000 0.418 22 R N 1.498 121.793 120.500 -0.340 0.000 2.127 22 R HA -0.205 4.157 4.340 0.036 0.000 0.238 22 R C 1.731 177.925 176.300 -0.175 0.000 1.134 22 R CA 1.935 57.721 56.100 -0.523 0.000 0.975 22 R CB -1.265 28.593 30.300 -0.737 0.000 0.865 22 R HN 0.585 nan 8.270 nan 0.000 0.447 23 E N -0.076 120.042 120.200 -0.137 0.000 2.072 23 E HA -0.171 4.200 4.350 0.036 0.000 0.191 23 E C 2.310 178.879 176.600 -0.052 0.000 0.985 23 E CA 0.947 57.302 56.400 -0.075 0.000 0.801 23 E CB -0.049 29.614 29.700 -0.063 0.000 0.750 23 E HN 0.641 nan 8.360 nan 0.000 0.452 24 R N 0.308 120.742 120.500 -0.110 0.000 2.082 24 R HA -0.143 4.218 4.340 0.036 0.000 0.234 24 R C 2.526 178.829 176.300 0.005 0.000 1.136 24 R CA 1.486 57.514 56.100 -0.119 0.000 0.935 24 R CB -0.535 29.498 30.300 -0.445 0.000 0.842 24 R HN 0.189 nan 8.270 nan 0.000 0.430 25 A N 1.239 124.017 122.820 -0.070 0.000 1.948 25 A HA -0.209 4.133 4.320 0.036 0.000 0.220 25 A C 2.379 179.830 177.584 -0.222 0.000 1.177 25 A CA 1.933 53.852 52.037 -0.196 0.000 0.636 25 A CB -0.816 17.991 19.000 -0.321 0.000 0.815 25 A HN 0.468 nan 8.150 nan 0.000 0.449 26 A N -0.280 122.470 122.820 -0.116 0.000 1.865 26 A HA -0.215 4.126 4.320 0.036 0.000 0.217 26 A C 2.171 179.694 177.584 -0.101 0.000 1.191 26 A CA 2.133 54.107 52.037 -0.105 0.000 0.623 26 A CB -0.540 18.432 19.000 -0.047 0.000 0.826 26 A HN 0.556 nan 8.150 nan 0.000 0.444 27 K N -0.479 119.887 120.400 -0.056 0.000 2.097 27 K HA -0.075 4.266 4.320 0.036 0.000 0.206 27 K C 2.174 178.642 176.600 -0.219 0.000 1.049 27 K CA 1.165 57.380 56.287 -0.120 0.000 0.933 27 K CB -0.340 32.112 32.500 -0.081 0.000 0.717 27 K HN 0.374 nan 8.250 nan 0.000 0.442 28 A N 1.292 124.060 122.820 -0.087 0.000 1.883 28 A HA -0.245 4.096 4.320 0.036 0.000 0.217 28 A C 2.331 179.834 177.584 -0.135 0.000 1.186 28 A CA 2.837 54.842 52.037 -0.053 0.000 0.624 28 A CB -1.093 18.005 19.000 0.165 0.000 0.822 28 A HN 0.477 nan 8.150 nan 0.000 0.444 29 K N 0.049 120.340 120.400 -0.181 0.000 2.063 29 K HA -0.212 4.130 4.320 0.036 0.000 0.208 29 K C 1.795 178.306 176.600 -0.147 0.000 1.048 29 K CA 2.004 58.173 56.287 -0.197 0.000 0.928 29 K CB -0.932 31.422 32.500 -0.243 0.000 0.713 29 K HN 0.789 nan 8.250 nan 0.000 0.442 30 E N 0.128 120.244 120.200 -0.139 0.000 2.047 30 E HA -0.055 4.317 4.350 0.036 0.000 0.191 30 E C 2.235 178.769 176.600 -0.110 0.000 0.987 30 E CA 1.169 57.501 56.400 -0.114 0.000 0.799 30 E CB -0.242 29.392 29.700 -0.110 0.000 0.752 30 E HN 0.481 nan 8.360 nan 0.000 0.449 31 L N 0.689 121.821 121.223 -0.150 0.000 2.046 31 L HA -0.208 4.154 4.340 0.036 0.000 0.208 31 L C 2.490 179.332 176.870 -0.047 0.000 1.077 31 L CA 0.950 55.714 54.840 -0.126 0.000 0.747 31 L CB -0.369 41.555 42.059 -0.226 0.000 0.896 31 L HN 0.168 nan 8.230 nan 0.000 0.432 32 L N -0.456 120.734 121.223 -0.055 0.000 2.083 32 L HA -0.178 4.184 4.340 0.036 0.000 0.209 32 L C 2.817 179.664 176.870 -0.039 0.000 1.083 32 L CA 1.062 55.880 54.840 -0.035 0.000 0.752 32 L CB -0.707 41.283 42.059 -0.115 0.000 0.899 32 L HN 0.239 nan 8.230 nan 0.000 0.433 33 A N 0.003 122.787 122.820 -0.060 0.000 2.070 33 A HA -0.187 4.154 4.320 0.036 0.000 0.220 33 A C 2.174 179.747 177.584 -0.018 0.000 1.159 33 A CA 1.415 53.424 52.037 -0.046 0.000 0.656 33 A CB -0.303 18.663 19.000 -0.057 0.000 0.800 33 A HN 0.372 nan 8.150 nan 0.000 0.453 34 K N -0.146 120.247 120.400 -0.012 0.000 2.459 34 K HA 0.026 4.367 4.320 0.036 0.000 0.193 34 K C 0.256 176.875 176.600 0.032 0.000 1.030 34 K CA -0.130 56.159 56.287 0.003 0.000 1.026 34 K CB 0.022 32.518 32.500 -0.006 0.000 0.809 34 K HN 0.298 nan 8.250 nan 0.000 0.504 35 N N 1.981 120.714 118.700 0.056 0.000 2.411 35 N HA 0.059 4.821 4.740 0.036 0.000 0.259 35 N C -2.207 173.357 175.510 0.091 0.000 1.103 35 N CA -1.672 51.443 53.050 0.108 0.000 0.954 35 N CB 1.416 40.031 38.487 0.213 0.000 1.085 35 N HN -0.142 nan 8.380 nan 0.000 0.485 36 P HA -0.037 nan 4.420 nan 0.000 0.234 36 P C 0.869 178.214 177.300 0.074 0.000 1.167 36 P CA 0.784 63.920 63.100 0.059 0.000 0.763 36 P CB 0.267 31.992 31.700 0.042 0.000 0.835 37 S N -1.907 113.864 115.700 0.118 0.000 2.556 37 S HA 0.138 4.629 4.470 0.036 0.000 0.216 37 S C 0.663 175.357 174.600 0.156 0.000 0.970 37 S CA -0.240 58.043 58.200 0.137 0.000 0.912 37 S CB -0.626 62.675 63.200 0.168 0.000 0.790 37 S HN 0.006 nan 8.310 nan 0.000 0.504 38 I N 1.660 122.303 120.570 0.121 0.000 2.353 38 I HA 0.465 4.656 4.170 0.036 0.000 0.293 38 I C 1.099 177.243 176.117 0.046 0.000 0.992 38 I CA -0.501 60.831 61.300 0.053 0.000 1.268 38 I CB 1.669 39.645 38.000 -0.040 0.000 1.387 38 I HN 0.222 nan 8.210 nan 0.000 0.478 39 A N 5.380 128.237 122.820 0.060 0.000 2.014 39 A HA 0.104 4.446 4.320 0.036 0.000 0.210 39 A C 0.641 178.307 177.584 0.137 0.000 1.188 39 A CA 0.842 52.929 52.037 0.082 0.000 0.731 39 A CB 0.225 19.274 19.000 0.082 0.000 0.858 39 A HN 0.793 nan 8.150 nan 0.000 0.464 40 H N -1.182 117.887 119.070 -0.001 0.000 3.079 40 H HA 0.516 5.093 4.556 0.035 0.000 0.356 40 H C -2.473 172.852 175.328 -0.005 0.000 1.221 40 H CA -0.330 55.723 56.048 0.008 0.000 1.185 40 H CB 1.802 31.584 29.762 0.033 0.000 1.882 40 H HN -0.016 nan 8.280 nan 0.000 0.543 41 V N 5.311 124.799 119.914 -0.711 0.000 2.588 41 V HA 0.308 4.449 4.120 0.036 0.000 0.304 41 V C -0.708 175.062 176.094 -0.541 0.000 1.042 41 V CA -0.739 61.284 62.300 -0.462 0.000 0.877 41 V CB 1.743 33.383 31.823 -0.305 0.000 0.996 41 V HN 0.552 nan 8.190 nan 0.000 0.425 42 F N 5.596 125.364 119.950 -0.304 0.000 2.458 42 F HA 0.764 5.316 4.527 0.041 0.000 0.336 42 F C -1.207 174.534 175.800 -0.098 0.000 1.114 42 F CA -1.016 56.924 58.000 -0.100 0.000 0.987 42 F CB 1.561 40.643 39.000 0.136 0.000 1.130 42 F HN 0.438 nan 8.300 nan 0.000 0.458 43 F N 9.457 128.861 119.950 -0.910 0.000 2.496 43 F HA 0.474 5.022 4.527 0.035 0.000 0.341 43 F C -1.857 173.413 175.800 -0.884 0.000 1.134 43 F CA -2.917 54.654 58.000 -0.716 0.000 0.968 43 F CB 1.371 40.077 39.000 -0.490 0.000 1.205 43 F HN 0.323 nan 8.300 nan 0.000 0.436 44 P HA -0.237 nan 4.420 nan 0.000 0.219 44 P C 1.088 177.830 177.300 -0.930 0.000 1.144 44 P CA 1.720 64.344 63.100 -0.794 0.000 0.806 44 P CB -0.027 31.372 31.700 -0.500 0.000 0.771 45 F N -0.232 118.991 119.950 -1.211 0.000 2.656 45 F HA 0.060 4.608 4.527 0.035 0.000 0.291 45 F C 2.146 177.729 175.800 -0.362 0.000 1.122 45 F CA 0.298 57.857 58.000 -0.734 0.000 1.427 45 F CB -0.659 37.761 39.000 -0.965 0.000 1.125 45 F HN -0.187 nan 8.300 nan 0.000 0.583 46 D N 1.029 121.345 120.400 -0.141 0.000 2.119 46 D HA -0.142 4.519 4.640 0.036 0.000 0.199 46 D C 0.888 177.174 176.300 -0.024 0.000 0.987 46 D CA 1.748 55.743 54.000 -0.008 0.000 0.858 46 D CB -1.014 39.768 40.800 -0.029 0.000 1.008 46 D HN 0.298 nan 8.370 nan 0.000 0.450 47 D N -0.522 119.827 120.400 -0.086 0.000 2.372 47 D HA 0.487 5.148 4.640 0.036 0.000 0.243 47 D C 0.427 176.728 176.300 0.001 0.000 1.121 47 D CA 0.425 54.416 54.000 -0.016 0.000 0.898 47 D CB 0.818 41.619 40.800 0.001 0.000 1.202 47 D HN 0.264 nan 8.370 nan 0.000 0.428 48 G N -0.516 108.328 108.800 0.073 0.000 2.667 48 G HA2 0.513 4.495 3.960 0.036 0.000 0.298 48 G HA3 0.513 4.495 3.960 0.036 0.000 0.298 48 G C -1.005 174.020 174.900 0.208 0.000 1.377 48 G CA -0.559 44.622 45.100 0.135 0.000 0.964 48 G HN 0.556 nan 8.290 nan 0.000 0.493 65 M N 2.201 121.879 119.600 0.131 0.000 2.435 65 M HA 0.056 4.557 4.480 0.036 0.000 0.262 65 M C 1.359 177.717 176.300 0.096 0.000 1.065 65 M CA 1.634 56.989 55.300 0.093 0.000 1.076 65 M CB -0.858 31.772 32.600 0.050 0.000 1.403 65 M HN 0.688 nan 8.290 nan 0.000 0.454 66 V N -1.660 118.348 119.914 0.156 0.000 2.407 66 V HA -0.207 3.935 4.120 0.036 0.000 0.245 66 V C 1.930 178.148 176.094 0.205 0.000 1.041 66 V CA 1.711 64.109 62.300 0.164 0.000 1.040 66 V CB -1.173 30.794 31.823 0.241 0.000 0.671 66 V HN 0.742 nan 8.190 nan 0.000 0.455 67 W N 1.528 122.956 121.300 0.213 0.000 2.379 67 W HA -0.121 4.563 4.660 0.040 0.000 0.307 67 W C 2.655 179.221 176.519 0.078 0.000 1.200 67 W CA 1.604 59.129 57.345 0.300 0.000 1.297 67 W CB -0.184 29.431 29.460 0.258 0.000 1.140 67 W HN 0.014 nan 8.180 nan 0.000 0.507 68 R N 0.212 120.797 120.500 0.141 0.000 2.097 68 R HA -0.211 4.150 4.340 0.036 0.000 0.236 68 R C 1.941 178.101 176.300 -0.233 0.000 1.135 68 R CA 2.070 58.114 56.100 -0.093 0.000 0.934 68 R CB -1.020 29.322 30.300 0.070 0.000 0.846 68 R HN 0.179 nan 8.270 nan 0.000 0.431 69 D N 0.298 120.606 120.400 -0.152 0.000 2.104 69 D HA -0.163 4.498 4.640 0.036 0.000 0.194 69 D C 1.878 178.034 176.300 -0.240 0.000 0.994 69 D CA 1.658 55.577 54.000 -0.136 0.000 0.830 69 D CB -0.221 40.518 40.800 -0.102 0.000 0.959 69 D HN 0.297 nan 8.370 nan 0.000 0.452 70 A N 0.558 123.099 122.820 -0.466 0.000 1.877 70 A HA -0.168 4.173 4.320 0.036 0.000 0.216 70 A C 2.424 179.655 177.584 -0.588 0.000 1.186 70 A CA 2.301 53.911 52.037 -0.712 0.000 0.620 70 A CB -0.909 17.103 19.000 -1.646 0.000 0.822 70 A HN 0.224 nan 8.150 nan 0.000 0.443 71 T N -1.602 112.543 114.554 -0.683 0.000 2.737 71 T HA -0.138 4.233 4.350 0.036 0.000 0.265 71 T C 1.814 176.291 174.700 -0.372 0.000 1.038 71 T CA 1.531 63.267 62.100 -0.605 0.000 1.144 71 T CB -0.476 67.749 68.868 -1.071 0.000 0.866 71 T HN 0.526 nan 8.240 nan 0.000 0.434 72 Y N 2.227 122.265 120.300 -0.438 0.000 2.053 72 Y HA -0.260 4.311 4.550 0.035 0.000 0.277 72 Y C 2.757 178.505 175.900 -0.253 0.000 1.159 72 Y CA 1.962 59.879 58.100 -0.304 0.000 1.125 72 Y CB -0.702 37.603 38.460 -0.258 0.000 0.969 72 Y HN 0.072 nan 8.280 nan 0.000 0.492 73 Q N 0.739 120.393 119.800 -0.244 0.000 2.135 73 Q HA -0.205 4.156 4.340 0.036 0.000 0.204 73 Q C 1.866 177.682 176.000 -0.306 0.000 0.981 73 Q CA 2.151 57.775 55.803 -0.299 0.000 0.856 73 Q CB -0.573 28.053 28.738 -0.188 0.000 0.902 73 Q HN 0.483 nan 8.270 nan 0.000 0.425 74 N N 0.472 119.019 118.700 -0.256 0.000 2.223 74 N HA -0.129 4.632 4.740 0.036 0.000 0.185 74 N C 0.895 176.309 175.510 -0.160 0.000 1.016 74 N CA 1.405 54.357 53.050 -0.163 0.000 0.863 74 N CB -0.189 38.255 38.487 -0.072 0.000 0.983 74 N HN 0.375 nan 8.380 nan 0.000 0.429 75 D N 0.432 120.714 120.400 -0.197 0.000 2.137 75 D HA 0.008 4.670 4.640 0.036 0.000 0.202 75 D C 2.124 178.185 176.300 -0.398 0.000 0.970 75 D CA 0.287 54.211 54.000 -0.127 0.000 0.837 75 D CB -0.135 40.603 40.800 -0.105 0.000 0.981 75 D HN 0.215 nan 8.370 nan 0.000 0.475 76 L N 0.711 121.597 121.223 -0.562 0.000 2.141 76 L HA -0.118 4.243 4.340 0.036 0.000 0.209 76 L C 2.336 178.930 176.870 -0.460 0.000 1.094 76 L CA 1.007 55.465 54.840 -0.637 0.000 0.763 76 L CB -0.547 41.118 42.059 -0.655 0.000 0.908 76 L HN 0.036 nan 8.230 nan 0.000 0.437 77 T N -0.378 113.940 114.554 -0.393 0.000 2.821 77 T HA -0.086 4.286 4.350 0.036 0.000 0.267 77 T C 1.802 176.235 174.700 -0.445 0.000 1.046 77 T CA 1.242 63.140 62.100 -0.336 0.000 1.139 77 T CB -0.259 68.443 68.868 -0.276 0.000 0.871 77 T HN 0.546 nan 8.240 nan 0.000 0.454 78 G N 1.118 109.520 108.800 -0.664 0.000 2.408 78 G HA2 -0.097 3.884 3.960 0.036 0.000 0.217 78 G HA3 -0.097 3.884 3.960 0.036 0.000 0.217 78 G C 1.505 176.123 174.900 -0.469 0.000 1.150 78 G CA 0.319 44.882 45.100 -0.895 0.000 0.776 78 G HN 0.481 nan 8.290 nan 0.000 0.542 79 I N 0.716 120.908 120.570 -0.631 0.000 2.315 79 I HA -0.142 4.050 4.170 0.036 0.000 0.248 79 I C 2.985 178.945 176.117 -0.261 0.000 1.117 79 I CA 1.139 62.083 61.300 -0.593 0.000 1.404 79 I CB -0.124 37.454 38.000 -0.703 0.000 1.071 79 I HN 0.278 nan 8.210 nan 0.000 0.419 80 S N 1.268 116.827 115.700 -0.234 0.000 2.355 80 S HA -0.156 4.336 4.470 0.036 0.000 0.222 80 S C 1.829 176.370 174.600 -0.099 0.000 1.031 80 S CA 1.570 59.696 58.200 -0.122 0.000 0.993 80 S CB -0.224 62.904 63.200 -0.121 0.000 0.859 80 S HN 0.416 nan 8.310 nan 0.000 0.453 81 N N 1.916 120.535 118.700 -0.135 0.000 2.331 81 N HA 0.124 4.885 4.740 0.036 0.000 0.180 81 N C 0.706 176.196 175.510 -0.034 0.000 1.019 81 N CA 0.755 53.748 53.050 -0.094 0.000 0.881 81 N CB -0.778 37.627 38.487 -0.136 0.000 0.972 81 N HN 0.510 nan 8.380 nan 0.000 0.435 82 A N 0.185 122.991 122.820 -0.024 0.000 2.466 82 A HA 0.167 4.508 4.320 0.036 0.000 0.238 82 A C 1.419 179.038 177.584 0.058 0.000 1.074 82 A CA 0.303 52.373 52.037 0.054 0.000 0.774 82 A CB 0.308 19.361 19.000 0.088 0.000 1.015 82 A HN 0.180 nan 8.150 nan 0.000 0.498 83 T N -0.939 113.669 114.554 0.091 0.000 3.023 83 T HA 0.176 4.548 4.350 0.036 0.000 0.249 83 T C 0.437 175.218 174.700 0.136 0.000 1.050 83 T CA 1.224 63.384 62.100 0.101 0.000 1.088 83 T CB -0.743 68.191 68.868 0.110 0.000 0.946 83 T HN 1.346 nan 8.240 nan 0.000 0.480 84 C N -0.792 118.603 119.300 0.159 0.000 3.291 84 C HA 0.934 5.415 4.460 0.036 0.000 0.316 84 C C 0.149 175.258 174.990 0.198 0.000 1.391 84 C CA -0.870 58.270 59.018 0.205 0.000 1.394 84 C CB 1.125 29.046 27.740 0.301 0.000 1.744 84 C HN 0.381 nan 8.230 nan 0.000 0.461 85 G N 0.069 109.012 108.800 0.239 0.000 2.513 85 G HA2 0.667 4.649 3.960 0.036 0.000 0.317 85 G HA3 0.667 4.649 3.960 0.036 0.000 0.317 85 G C -1.564 173.415 174.900 0.132 0.000 1.277 85 G CA -0.531 44.694 45.100 0.207 0.000 0.955 85 G HN 1.138 nan 8.290 nan 0.000 0.484 86 V N 2.026 121.855 119.914 -0.141 0.000 2.483 86 V HA 0.500 4.642 4.120 0.036 0.000 0.297 86 V C -1.181 174.756 176.094 -0.261 0.000 1.027 86 V CA -0.606 61.672 62.300 -0.037 0.000 0.855 86 V CB 1.161 32.992 31.823 0.013 0.000 0.995 86 V HN 0.612 nan 8.190 nan 0.000 0.424 87 F N 5.017 125.064 119.950 0.163 0.000 2.427 87 F HA 0.508 5.054 4.527 0.032 0.000 0.348 87 F C -0.154 175.795 175.800 0.249 0.000 1.125 87 F CA -0.847 57.279 58.000 0.209 0.000 0.989 87 F CB 1.704 40.831 39.000 0.212 0.000 1.165 87 F HN 0.199 nan 8.300 nan 0.000 0.442 88 L N 5.196 126.648 121.223 0.380 0.000 2.462 88 L HA 0.043 4.404 4.340 0.036 0.000 0.283 88 L C -0.649 176.490 176.870 0.450 0.000 1.166 88 L CA -0.332 54.748 54.840 0.401 0.000 0.964 88 L CB -1.467 40.711 42.059 0.197 0.000 1.294 88 L HN 0.425 nan 8.230 nan 0.000 0.449 89 Y N 1.768 122.263 120.300 0.324 0.000 2.477 89 Y HA 0.188 4.760 4.550 0.037 0.000 0.349 89 Y C 0.452 176.496 175.900 0.239 0.000 0.977 89 Y CA -0.973 57.268 58.100 0.236 0.000 1.214 89 Y CB 0.638 39.186 38.460 0.147 0.000 1.124 89 Y HN 0.552 nan 8.280 nan 0.000 0.521 90 D N 5.225 125.624 120.400 -0.000 0.000 2.338 90 D HA 0.049 4.711 4.640 0.036 0.000 0.255 90 D C 0.753 177.013 176.300 -0.067 0.000 1.237 90 D CA -0.007 54.005 54.000 0.021 0.000 0.883 90 D CB 0.817 41.597 40.800 -0.033 0.000 1.087 90 D HN 0.492 nan 8.370 nan 0.000 0.485 91 M N 2.321 121.972 119.600 0.085 0.000 2.492 91 M HA -0.028 4.473 4.480 0.036 0.000 0.262 91 M C 0.599 176.941 176.300 0.070 0.000 1.090 91 M CA 0.629 55.991 55.300 0.104 0.000 1.110 91 M CB -0.226 32.493 32.600 0.198 0.000 1.407 91 M HN 0.423 nan 8.290 nan 0.000 0.470 92 D N 0.068 120.500 120.400 0.054 0.000 2.213 92 D HA -0.038 4.623 4.640 0.036 0.000 0.205 92 D C 0.956 177.248 176.300 -0.013 0.000 0.961 92 D CA 0.724 54.737 54.000 0.022 0.000 0.853 92 D CB 0.279 41.104 40.800 0.043 0.000 0.967 92 D HN 0.365 nan 8.370 nan 0.000 0.496 93 Q N 0.810 120.593 119.800 -0.028 0.000 2.397 93 Q HA 0.295 4.657 4.340 0.036 0.000 0.260 93 Q C -1.103 174.844 176.000 -0.088 0.000 1.002 93 Q CA -0.370 55.409 55.803 -0.041 0.000 0.716 93 Q CB 0.858 29.579 28.738 -0.030 0.000 1.258 93 Q HN 0.043 nan 8.270 nan 0.000 0.477 94 L N 3.240 124.415 121.223 -0.080 0.000 2.534 94 L HA 0.115 4.476 4.340 0.036 0.000 0.271 94 L C 0.101 176.912 176.870 -0.099 0.000 1.178 94 L CA 0.135 54.892 54.840 -0.138 0.000 0.907 94 L CB 0.167 42.215 42.059 -0.018 0.000 1.164 94 L HN 0.607 nan 8.230 nan 0.000 0.482 95 D N 2.432 122.730 120.400 -0.170 0.000 2.396 95 D HA 0.039 4.701 4.640 0.036 0.000 0.225 95 D C 0.857 177.203 176.300 0.076 0.000 1.121 95 D CA -0.526 53.461 54.000 -0.022 0.000 0.853 95 D CB 0.983 41.785 40.800 0.003 0.000 1.043 95 D HN 0.503 nan 8.370 nan 0.000 0.500 96 D N 2.183 122.644 120.400 0.101 0.000 2.310 96 D HA -0.077 4.585 4.640 0.036 0.000 0.212 96 D C 1.811 178.229 176.300 0.196 0.000 0.965 96 D CA 0.687 54.776 54.000 0.148 0.000 0.879 96 D CB -0.452 40.420 40.800 0.120 0.000 0.921 96 D HN 0.502 nan 8.370 nan 0.000 0.510 97 G N 0.470 109.379 108.800 0.182 0.000 2.414 97 G HA2 -0.236 3.745 3.960 0.036 0.000 0.215 97 G HA3 -0.236 3.745 3.960 0.036 0.000 0.215 97 G C 1.819 176.909 174.900 0.317 0.000 1.188 97 G CA 0.947 46.174 45.100 0.212 0.000 0.783 97 G HN 0.344 nan 8.290 nan 0.000 0.537 98 S N 1.143 117.037 115.700 0.323 0.000 2.368 98 S HA -0.035 4.456 4.470 0.036 0.000 0.225 98 S C 2.769 177.449 174.600 0.134 0.000 1.030 98 S CA 1.245 59.665 58.200 0.367 0.000 0.999 98 S CB -0.383 63.105 63.200 0.481 0.000 0.844 98 S HN 0.585 nan 8.310 nan 0.000 0.459 99 A N 1.031 123.983 122.820 0.220 0.000 1.902 99 A HA -0.073 4.269 4.320 0.036 0.000 0.217 99 A C 1.895 179.541 177.584 0.103 0.000 1.181 99 A CA 1.450 53.557 52.037 0.118 0.000 0.623 99 A CB -0.927 18.187 19.000 0.190 0.000 0.818 99 A HN 0.522 nan 8.150 nan 0.000 0.443 100 F N 1.113 121.103 119.950 0.067 0.000 2.095 100 F HA -0.221 4.333 4.527 0.046 0.000 0.298 100 F C 2.183 178.049 175.800 0.109 0.000 1.104 100 F CA 2.367 60.426 58.000 0.098 0.000 1.232 100 F CB -0.203 38.877 39.000 0.133 0.000 0.987 100 F HN 0.372 nan 8.300 nan 0.000 0.475 101 E N 0.518 120.932 120.200 0.358 0.000 2.106 101 E HA -0.190 4.181 4.350 0.036 0.000 0.192 101 E C 2.309 178.941 176.600 0.053 0.000 0.984 101 E CA 1.567 58.127 56.400 0.267 0.000 0.806 101 E CB -0.246 29.777 29.700 0.538 0.000 0.750 101 E HN 0.523 nan 8.360 nan 0.000 0.458 102 I N 0.972 121.387 120.570 -0.259 0.000 2.179 102 I HA -0.185 4.007 4.170 0.036 0.000 0.242 102 I C 2.558 178.585 176.117 -0.150 0.000 1.088 102 I CA 1.253 62.337 61.300 -0.359 0.000 1.357 102 I CB -0.476 37.191 38.000 -0.555 0.000 1.051 102 I HN 0.163 nan 8.210 nan 0.000 0.409 103 G N 0.126 108.836 108.800 -0.150 0.000 2.422 103 G HA2 -0.285 3.696 3.960 0.036 0.000 0.218 103 G HA3 -0.285 3.696 3.960 0.036 0.000 0.218 103 G C 1.651 176.448 174.900 -0.172 0.000 1.146 103 G CA 0.352 45.354 45.100 -0.162 0.000 0.769 103 G HN 0.314 nan 8.290 nan 0.000 0.547 104 F N 0.861 120.615 119.950 -0.327 0.000 2.102 104 F HA 0.020 4.586 4.527 0.065 0.000 0.298 104 F C 2.844 178.526 175.800 -0.198 0.000 1.105 104 F CA 1.515 59.327 58.000 -0.313 0.000 1.239 104 F CB 0.033 38.822 39.000 -0.353 0.000 0.991 104 F HN 0.037 nan 8.300 nan 0.000 0.474 105 M N -0.645 119.046 119.600 0.151 0.000 2.175 105 M HA -0.157 4.344 4.480 0.036 0.000 0.264 105 M C 2.107 178.400 176.300 -0.012 0.000 1.063 105 M CA 1.107 56.469 55.300 0.103 0.000 1.119 105 M CB -0.337 32.359 32.600 0.161 0.000 1.377 105 M HN -0.024 nan 8.290 nan 0.000 0.415 106 R N 0.414 120.878 120.500 -0.061 0.000 2.092 106 R HA 0.019 4.380 4.340 0.036 0.000 0.231 106 R C 2.177 178.337 176.300 -0.233 0.000 1.119 106 R CA 1.487 57.524 56.100 -0.104 0.000 0.970 106 R CB -1.142 29.098 30.300 -0.100 0.000 0.864 106 R HN 0.385 nan 8.270 nan 0.000 0.440 107 A N 0.526 123.174 122.820 -0.287 0.000 2.070 107 A HA -0.066 4.275 4.320 0.036 0.000 0.220 107 A C 1.943 179.230 177.584 -0.496 0.000 1.159 107 A CA 1.097 52.891 52.037 -0.405 0.000 0.656 107 A CB -0.323 18.425 19.000 -0.419 0.000 0.800 107 A HN 0.208 nan 8.150 nan 0.000 0.453 108 M N -1.559 117.837 119.600 -0.341 0.000 2.495 108 M HA 0.107 4.608 4.480 0.036 0.000 0.237 108 M C 0.038 176.276 176.300 -0.104 0.000 1.131 108 M CA 0.180 55.353 55.300 -0.212 0.000 1.032 108 M CB -0.066 32.491 32.600 -0.071 0.000 1.513 108 M HN 0.533 nan 8.290 nan 0.000 0.488 109 H N -1.100 117.949 119.070 -0.035 0.000 3.109 109 H HA -0.117 4.406 4.556 -0.054 0.000 0.245 109 H C -0.285 175.051 175.328 0.013 0.000 1.187 109 H CA 0.709 56.748 56.048 -0.015 0.000 1.136 109 H CB -1.762 27.990 29.762 -0.017 0.000 1.243 109 H HN 0.434 nan 8.280 nan 0.000 0.328 110 K N 2.143 122.599 120.400 0.093 0.000 2.174 110 K HA 0.257 4.598 4.320 0.036 0.000 0.275 110 K C -1.981 174.687 176.600 0.114 0.000 1.015 110 K CA -1.396 54.954 56.287 0.105 0.000 0.933 110 K CB 1.077 33.636 32.500 0.098 0.000 1.025 110 K HN -0.002 nan 8.250 nan 0.000 0.463 111 P HA 0.070 nan 4.420 nan 0.000 0.275 111 P C -0.802 176.603 177.300 0.174 0.000 1.228 111 P CA -0.284 62.900 63.100 0.141 0.000 0.786 111 P CB 0.899 32.694 31.700 0.159 0.000 0.927 112 V N 4.204 124.212 119.914 0.156 0.000 2.525 112 V HA 0.257 4.399 4.120 0.036 0.000 0.299 112 V C 0.203 176.391 176.094 0.158 0.000 1.034 112 V CA -0.707 61.719 62.300 0.209 0.000 0.863 112 V CB 1.794 33.727 31.823 0.183 0.000 0.999 112 V HN 0.380 nan 8.190 nan 0.000 0.423 113 I N 5.619 126.302 120.570 0.188 0.000 2.315 113 I HA 0.375 4.566 4.170 0.036 0.000 0.291 113 I C -0.218 175.976 176.117 0.129 0.000 1.006 113 I CA -0.425 60.921 61.300 0.076 0.000 1.265 113 I CB 1.271 39.276 38.000 0.008 0.000 1.387 113 I HN 0.425 nan 8.210 nan 0.000 0.475 114 L N 8.105 129.350 121.223 0.037 0.000 2.295 114 L HA 0.465 4.826 4.340 0.036 0.000 0.285 114 L C -0.298 176.574 176.870 0.004 0.000 1.035 114 L CA -0.160 54.695 54.840 0.025 0.000 0.806 114 L CB 1.510 43.495 42.059 -0.124 0.000 1.214 114 L HN 0.329 nan 8.230 nan 0.000 0.426 115 V N 6.972 126.923 119.914 0.062 0.000 2.266 115 V HA 0.351 4.492 4.120 0.036 0.000 0.266 115 V C -2.192 173.828 176.094 -0.123 0.000 1.036 115 V CA -1.262 61.000 62.300 -0.064 0.000 0.828 115 V CB 0.687 32.516 31.823 0.010 0.000 1.081 115 V HN 0.688 nan 8.190 nan 0.000 0.449 116 P HA 0.316 nan 4.420 nan 0.000 0.271 116 P C -1.051 176.064 177.300 -0.307 0.000 1.216 116 P CA 0.087 63.171 63.100 -0.027 0.000 0.776 116 P CB 0.898 32.623 31.700 0.043 0.000 0.881 117 F N 0.381 120.364 119.950 0.055 0.000 2.565 117 F HA 0.538 5.086 4.527 0.035 0.000 0.313 117 F C 0.600 176.430 175.800 0.050 0.000 1.091 117 F CA -0.289 57.715 58.000 0.007 0.000 0.915 117 F CB 2.587 41.555 39.000 -0.053 0.000 1.208 117 F HN 0.179 nan 8.300 nan 0.000 0.453 118 T N 0.752 115.445 114.554 0.232 0.000 3.041 118 T HA 0.515 4.886 4.350 0.036 0.000 0.321 118 T C -0.225 174.576 174.700 0.168 0.000 1.184 118 T CA 0.001 62.217 62.100 0.193 0.000 1.050 118 T CB 1.516 70.486 68.868 0.170 0.000 1.159 118 T HN 0.817 nan 8.240 nan 0.000 0.469 119 E N 2.309 122.628 120.200 0.198 0.000 2.451 119 E HA 0.237 4.608 4.350 0.036 0.000 0.194 119 E C -0.239 176.289 176.600 -0.119 0.000 1.027 119 E CA 0.070 56.516 56.400 0.076 0.000 0.914 119 E CB -0.137 29.612 29.700 0.082 0.000 1.054 119 E HN 0.803 nan 8.360 nan 0.000 0.461 120 H N -0.854 118.243 119.070 0.045 0.000 2.514 120 H HA 0.277 4.854 4.556 0.035 0.000 0.226 120 H C -2.236 173.111 175.328 0.032 0.000 1.421 120 H CA -1.643 54.426 56.048 0.034 0.000 1.394 120 H CB 1.550 31.332 29.762 0.032 0.000 1.701 120 H HN 0.105 nan 8.280 nan 0.000 0.515 121 P HA -0.159 nan 4.420 nan 0.000 0.226 121 P C 1.633 178.957 177.300 0.040 0.000 1.153 121 P CA 0.835 63.963 63.100 0.046 0.000 0.777 121 P CB 0.510 32.219 31.700 0.016 0.000 0.794 122 E N 0.575 120.805 120.200 0.050 0.000 2.347 122 E HA -0.095 4.276 4.350 0.036 0.000 0.196 122 E C 0.265 176.898 176.600 0.054 0.000 1.008 122 E CA 0.905 57.331 56.400 0.043 0.000 0.852 122 E CB -0.314 29.413 29.700 0.044 0.000 0.783 122 E HN 0.247 nan 8.360 nan 0.000 0.505 123 K N 0.878 121.327 120.400 0.082 0.000 2.090 123 K HA 0.305 4.646 4.320 0.036 0.000 0.250 123 K C 0.403 177.033 176.600 0.051 0.000 1.004 123 K CA 0.255 56.583 56.287 0.068 0.000 0.919 123 K CB 0.469 33.017 32.500 0.081 0.000 1.045 123 K HN 0.193 nan 8.250 nan 0.000 0.471 124 E N 1.698 121.924 120.200 0.044 0.000 2.508 124 E HA -0.125 4.246 4.350 0.036 0.000 0.266 124 E C -0.344 176.294 176.600 0.063 0.000 1.010 124 E CA 0.565 56.991 56.400 0.044 0.000 0.955 124 E CB 0.088 29.817 29.700 0.048 0.000 0.946 124 E HN 0.467 nan 8.360 nan 0.000 0.454 125 K N 1.843 122.267 120.400 0.039 0.000 2.354 125 K HA 0.317 4.659 4.320 0.036 0.000 0.257 125 K C -0.941 175.749 176.600 0.151 0.000 1.062 125 K CA -0.192 56.104 56.287 0.014 0.000 0.971 125 K CB -0.007 32.373 32.500 -0.201 0.000 1.305 125 K HN 0.515 nan 8.250 nan 0.000 0.449 126 K N 3.184 123.778 120.400 0.323 0.000 2.477 126 K HA 0.484 4.825 4.320 0.036 0.000 0.255 126 K C -1.153 175.686 176.600 0.399 0.000 0.952 126 K CA -0.925 55.599 56.287 0.395 0.000 0.826 126 K CB 2.432 35.178 32.500 0.409 0.000 1.331 126 K HN 0.368 nan 8.250 nan 0.000 0.437 127 M N 1.613 121.309 119.600 0.160 0.000 2.484 127 M HA 0.270 4.772 4.480 0.036 0.000 0.289 127 M C -1.526 174.424 176.300 -0.584 0.000 1.206 127 M CA -0.756 54.463 55.300 -0.135 0.000 0.892 127 M CB 2.384 34.817 32.600 -0.279 0.000 1.712 127 M HN 0.690 nan 8.290 nan 0.000 0.462 128 N N 1.680 120.006 118.700 -0.624 0.000 2.492 128 N HA 0.074 4.836 4.740 0.036 0.000 0.260 128 N C 0.717 175.981 175.510 -0.410 0.000 1.215 128 N CA -0.204 52.409 53.050 -0.727 0.000 0.923 128 N CB 0.908 39.220 38.487 -0.291 0.000 1.092 128 N HN 0.693 nan 8.380 nan 0.000 0.448 129 L N 4.182 125.205 121.223 -0.334 0.000 2.042 129 L HA -0.179 4.183 4.340 0.036 0.000 0.210 129 L C 1.687 178.466 176.870 -0.152 0.000 1.076 129 L CA 1.755 56.480 54.840 -0.191 0.000 0.749 129 L CB -0.403 41.583 42.059 -0.121 0.000 0.893 129 L HN 0.746 nan 8.230 nan 0.000 0.432 130 M N -0.821 118.698 119.600 -0.135 0.000 2.202 130 M HA -0.180 4.321 4.480 0.036 0.000 0.262 130 M C 2.224 178.437 176.300 -0.145 0.000 1.063 130 M CA 1.409 56.640 55.300 -0.114 0.000 1.097 130 M CB -1.227 31.322 32.600 -0.086 0.000 1.382 130 M HN 0.271 nan 8.290 nan 0.000 0.413 131 I N -0.015 120.446 120.570 -0.182 0.000 2.277 131 I HA -0.070 4.122 4.170 0.036 0.000 0.243 131 I C 2.600 178.571 176.117 -0.243 0.000 1.094 131 I CA 1.169 62.323 61.300 -0.244 0.000 1.393 131 I CB -1.686 36.134 38.000 -0.299 0.000 1.078 131 I HN 0.157 nan 8.210 nan 0.000 0.417 132 A N 0.061 122.743 122.820 -0.231 0.000 1.933 132 A HA -0.250 4.091 4.320 0.036 0.000 0.218 132 A C 2.264 179.765 177.584 -0.140 0.000 1.175 132 A CA 1.805 53.718 52.037 -0.205 0.000 0.628 132 A CB -0.501 18.389 19.000 -0.184 0.000 0.814 132 A HN 0.389 nan 8.150 nan 0.000 0.444 133 Q N -0.934 118.795 119.800 -0.119 0.000 2.302 133 Q HA 0.149 4.510 4.340 0.036 0.000 0.202 133 Q C 1.963 177.914 176.000 -0.081 0.000 0.936 133 Q CA 1.195 56.948 55.803 -0.083 0.000 0.886 133 Q CB -0.532 28.164 28.738 -0.069 0.000 0.986 133 Q HN 0.531 nan 8.270 nan 0.000 0.487 134 G N 0.110 108.847 108.800 -0.106 0.000 2.402 134 G HA2 -0.088 3.893 3.960 0.036 0.000 0.216 134 G HA3 -0.088 3.893 3.960 0.036 0.000 0.216 134 G C 0.469 175.316 174.900 -0.089 0.000 1.162 134 G CA 0.803 45.843 45.100 -0.101 0.000 0.777 134 G HN 0.325 nan 8.290 nan 0.000 0.539 135 V N -0.282 119.563 119.914 -0.114 0.000 2.843 135 V HA 0.483 4.624 4.120 0.036 0.000 0.305 135 V C 1.301 177.370 176.094 -0.041 0.000 1.065 135 V CA 0.783 63.033 62.300 -0.083 0.000 1.116 135 V CB 1.097 32.844 31.823 -0.127 0.000 0.968 135 V HN 0.291 nan 8.190 nan 0.000 0.487 136 T N -0.278 114.276 114.554 -0.001 0.000 3.015 136 T HA 0.237 4.609 4.350 0.036 0.000 0.250 136 T C 0.700 175.415 174.700 0.025 0.000 1.057 136 T CA 0.589 62.701 62.100 0.020 0.000 1.066 136 T CB 0.018 68.917 68.868 0.052 0.000 0.959 136 T HN 0.809 nan 8.240 nan 0.000 0.488 137 T N 1.642 116.203 114.554 0.013 0.000 2.971 137 T HA 0.616 4.988 4.350 0.036 0.000 0.304 137 T C -1.465 173.207 174.700 -0.045 0.000 1.038 137 T CA -0.600 61.498 62.100 -0.002 0.000 1.007 137 T CB 2.205 71.072 68.868 -0.001 0.000 1.055 137 T HN 0.371 nan 8.240 nan 0.000 0.451 138 I N 3.825 124.370 120.570 -0.041 0.000 2.404 138 I HA 0.655 4.847 4.170 0.036 0.000 0.293 138 I C -1.391 174.697 176.117 -0.049 0.000 0.992 138 I CA -1.276 59.992 61.300 -0.052 0.000 1.149 138 I CB 0.805 38.781 38.000 -0.039 0.000 1.315 138 I HN 0.641 nan 8.210 nan 0.000 0.446 139 I N 6.456 126.986 120.570 -0.068 0.000 2.468 139 I HA 0.206 4.397 4.170 0.036 0.000 0.284 139 I C -0.849 175.212 176.117 -0.093 0.000 1.038 139 I CA -0.587 60.677 61.300 -0.060 0.000 1.083 139 I CB 1.693 39.652 38.000 -0.069 0.000 1.223 139 I HN 0.552 nan 8.210 nan 0.000 0.443 140 D N 4.253 124.605 120.400 -0.080 0.000 2.450 140 D HA 0.116 4.778 4.640 0.036 0.000 0.247 140 D C 1.365 177.485 176.300 -0.299 0.000 1.162 140 D CA 0.611 54.519 54.000 -0.152 0.000 0.879 140 D CB 1.477 42.236 40.800 -0.068 0.000 1.163 140 D HN 0.673 nan 8.370 nan 0.000 0.472 141 G N 3.508 111.880 108.800 -0.713 0.000 2.421 141 G HA2 -0.223 3.758 3.960 0.036 0.000 0.217 141 G HA3 -0.223 3.758 3.960 0.036 0.000 0.217 141 G C 1.293 175.852 174.900 -0.569 0.000 1.143 141 G CA 0.118 44.432 45.100 -1.309 0.000 0.784 141 G HN 0.509 nan 8.290 nan 0.000 0.541 142 N N 0.274 118.779 118.700 -0.325 0.000 2.333 142 N HA -0.024 4.738 4.740 0.036 0.000 0.178 142 N C 2.312 177.832 175.510 0.016 0.000 1.018 142 N CA 1.667 54.698 53.050 -0.031 0.000 0.882 142 N CB -0.209 38.278 38.487 0.001 0.000 0.984 142 N HN 0.436 nan 8.380 nan 0.000 0.434 143 T N -0.347 114.196 114.554 -0.018 0.000 3.033 143 T HA 0.174 4.545 4.350 0.036 0.000 0.248 143 T C 1.266 175.994 174.700 0.046 0.000 1.040 143 T CA 1.321 63.432 62.100 0.017 0.000 1.133 143 T CB 0.017 68.885 68.868 0.000 0.000 0.895 143 T HN 0.243 nan 8.240 nan 0.000 0.465 144 E N 0.391 120.620 120.200 0.048 0.000 3.306 144 E HA 0.553 4.925 4.350 0.036 0.000 0.197 144 E C 0.936 177.639 176.600 0.172 0.000 0.980 144 E CA -0.658 55.795 56.400 0.087 0.000 1.259 144 E CB -0.891 28.841 29.700 0.054 0.000 1.112 144 E HN 0.353 nan 8.360 nan 0.000 0.458 145 F N 2.004 121.960 119.950 0.010 0.000 2.120 145 F HA -0.141 4.407 4.527 0.035 0.000 0.300 145 F C 2.499 178.338 175.800 0.066 0.000 1.095 145 F CA 2.496 60.529 58.000 0.054 0.000 1.249 145 F CB -0.778 38.304 39.000 0.137 0.000 0.995 145 F HN 0.475 nan 8.300 nan 0.000 0.480 146 E N 0.402 120.686 120.200 0.140 0.000 2.267 146 E HA -0.257 4.114 4.350 0.036 0.000 0.197 146 E C 2.052 178.680 176.600 0.047 0.000 0.998 146 E CA 1.603 58.007 56.400 0.007 0.000 0.830 146 E CB -1.042 28.669 29.700 0.019 0.000 0.751 146 E HN 0.584 nan 8.360 nan 0.000 0.491 147 K N -0.414 120.045 120.400 0.098 0.000 2.281 147 K HA 0.021 4.362 4.320 0.036 0.000 0.203 147 K C 2.125 178.804 176.600 0.132 0.000 1.046 147 K CA 1.025 57.373 56.287 0.102 0.000 0.938 147 K CB -0.280 32.278 32.500 0.098 0.000 0.737 147 K HN 0.377 nan 8.250 nan 0.000 0.458 148 L N 0.176 121.490 121.223 0.150 0.000 2.349 148 L HA -0.193 4.169 4.340 0.036 0.000 0.220 148 L C 2.275 179.295 176.870 0.250 0.000 1.130 148 L CA 0.782 55.761 54.840 0.231 0.000 0.791 148 L CB -0.432 41.757 42.059 0.218 0.000 0.918 148 L HN 0.227 nan 8.230 nan 0.000 0.444 149 A N -1.068 121.831 122.820 0.131 0.000 2.081 149 A HA -0.080 4.261 4.320 0.036 0.000 0.214 149 A C 1.680 179.335 177.584 0.118 0.000 1.158 149 A CA 0.911 53.012 52.037 0.106 0.000 0.724 149 A CB -0.030 18.990 19.000 0.033 0.000 0.826 149 A HN 0.344 nan 8.150 nan 0.000 0.463 150 D N -2.317 118.150 120.400 0.113 0.000 2.423 150 D HA 0.066 4.727 4.640 0.036 0.000 0.212 150 D C 0.005 176.337 176.300 0.053 0.000 1.060 150 D CA -0.124 53.920 54.000 0.074 0.000 0.872 150 D CB -0.177 40.654 40.800 0.050 0.000 1.012 150 D HN 0.418 nan 8.370 nan 0.000 0.503 151 Y N 2.893 123.139 120.300 -0.089 0.000 2.810 151 Y HA -0.077 4.493 4.550 0.033 0.000 0.332 151 Y C 0.618 176.322 175.900 -0.327 0.000 1.243 151 Y CA -0.161 57.772 58.100 -0.278 0.000 1.537 151 Y CB 0.217 38.369 38.460 -0.513 0.000 1.265 151 Y HN -0.234 nan 8.280 nan 0.000 0.572 152 N N 6.111 124.356 118.700 -0.758 0.000 2.448 152 N HA -0.017 4.745 4.740 0.036 0.000 0.250 152 N C -0.220 174.991 175.510 -0.497 0.000 1.136 152 N CA 0.210 52.983 53.050 -0.461 0.000 0.953 152 N CB -0.490 37.788 38.487 -0.349 0.000 1.251 152 N HN 0.624 nan 8.380 nan 0.000 0.502 153 F N 1.302 121.231 119.950 -0.034 0.000 2.771 153 F HA 0.099 4.645 4.527 0.033 0.000 0.299 153 F C 1.695 177.521 175.800 0.044 0.000 1.177 153 F CA 0.135 58.190 58.000 0.092 0.000 1.450 153 F CB 0.047 39.145 39.000 0.163 0.000 1.114 153 F HN 0.455 nan 8.300 nan 0.000 0.587 154 N N 0.083 118.851 118.700 0.114 0.000 2.446 154 N HA -0.060 4.702 4.740 0.036 0.000 0.179 154 N C 1.114 176.647 175.510 0.039 0.000 1.054 154 N CA 0.891 53.988 53.050 0.078 0.000 0.905 154 N CB 0.074 38.584 38.487 0.039 0.000 0.973 154 N HN 0.449 nan 8.380 nan 0.000 0.448 155 E N -1.280 118.911 120.200 -0.015 0.000 2.568 155 E HA 0.187 4.558 4.350 0.036 0.000 0.220 155 E C -0.370 176.214 176.600 -0.027 0.000 0.869 155 E CA -0.083 56.300 56.400 -0.029 0.000 1.268 155 E CB 0.741 30.401 29.700 -0.067 0.000 1.252 155 E HN 0.044 nan 8.360 nan 0.000 0.606 156 C N 3.110 122.366 119.300 -0.074 0.000 3.349 156 C HA -0.102 4.380 4.460 0.036 0.000 0.275 156 C C -2.239 172.794 174.990 0.073 0.000 1.322 156 C CA -0.811 58.246 59.018 0.066 0.000 2.261 156 C CB -2.319 25.578 27.740 0.260 0.000 1.446 156 C HN 0.270 nan 8.230 nan 0.000 0.533 157 P HA 0.196 nan 4.420 nan 0.000 0.264 157 P C 0.323 177.689 177.300 0.110 0.000 1.183 157 P CA 0.706 63.799 63.100 -0.012 0.000 0.763 157 P CB 0.519 32.163 31.700 -0.094 0.000 0.807 158 S N 2.343 118.087 115.700 0.073 0.000 2.585 158 S HA 0.252 4.743 4.470 0.036 0.000 0.273 158 S C 0.396 175.035 174.600 0.066 0.000 1.339 158 S CA 0.058 58.302 58.200 0.073 0.000 1.028 158 S CB -0.108 63.118 63.200 0.044 0.000 0.906 158 S HN 0.518 nan 8.310 nan 0.000 0.528 159 N N 1.510 120.242 118.700 0.054 0.000 2.827 159 N HA 0.323 5.084 4.740 0.036 0.000 0.240 159 N C -3.230 172.292 175.510 0.021 0.000 1.352 159 N CA -1.206 51.868 53.050 0.041 0.000 0.760 159 N CB 0.867 39.384 38.487 0.051 0.000 1.426 159 N HN 0.149 nan 8.380 nan 0.000 0.561 160 P HA -0.047 nan 4.420 nan 0.000 0.266 160 P C -0.391 176.914 177.300 0.009 0.000 1.193 160 P CA -0.147 62.956 63.100 0.005 0.000 0.770 160 P CB 0.634 32.339 31.700 0.008 0.000 0.836 161 V N 5.189 125.097 119.914 -0.010 0.000 2.572 161 V HA 0.166 4.308 4.120 0.036 0.000 0.291 161 V C 0.895 177.026 176.094 0.062 0.000 1.039 161 V CA 0.644 62.947 62.300 0.004 0.000 1.055 161 V CB -0.223 31.546 31.823 -0.090 0.000 0.969 161 V HN 0.536 nan 8.190 nan 0.000 0.482 162 R N 2.391 122.973 120.500 0.137 0.000 2.739 162 R HA 0.607 4.968 4.340 0.036 0.000 0.271 162 R C 0.668 177.068 176.300 0.167 0.000 1.010 162 R CA -0.335 55.840 56.100 0.124 0.000 0.897 162 R CB 1.918 32.257 30.300 0.065 0.000 1.236 162 R HN 0.874 nan 8.270 nan 0.000 0.466 163 G N 0.286 109.136 108.800 0.083 0.000 2.157 163 G HA2 -0.283 3.699 3.960 0.036 0.000 0.248 163 G HA3 -0.283 3.699 3.960 0.036 0.000 0.248 163 G C -0.750 174.062 174.900 -0.146 0.000 0.979 163 G CA 0.066 45.144 45.100 -0.037 0.000 0.650 163 G HN 0.438 nan 8.290 nan 0.000 0.529 164 Y N 0.578 120.883 120.300 0.008 0.000 2.364 164 Y HA 0.563 5.136 4.550 0.038 0.000 0.340 164 Y C 1.115 177.030 175.900 0.025 0.000 0.975 164 Y CA -0.282 57.829 58.100 0.018 0.000 1.089 164 Y CB 1.873 40.337 38.460 0.006 0.000 1.192 164 Y HN 0.296 nan 8.280 nan 0.000 0.454 165 G N 3.606 112.512 108.800 0.177 0.000 2.441 165 G HA2 0.405 4.386 3.960 0.036 0.000 0.243 165 G HA3 0.405 4.386 3.960 0.036 0.000 0.243 165 G C -0.605 174.398 174.900 0.170 0.000 1.281 165 G CA -0.258 44.931 45.100 0.148 0.000 0.854 165 G HN 0.596 nan 8.290 nan 0.000 0.560 166 I N 1.433 122.073 120.570 0.117 0.000 2.474 166 I HA 0.459 4.650 4.170 0.036 0.000 0.294 166 I C -0.408 175.765 176.117 0.093 0.000 1.005 166 I CA -0.897 60.421 61.300 0.031 0.000 1.113 166 I CB 1.994 39.982 38.000 -0.020 0.000 1.289 166 I HN 0.701 nan 8.210 nan 0.000 0.436 167 Y N 0.000 120.321 120.300 0.034 0.000 2.660 167 Y HA 0.000 4.572 4.550 0.037 0.000 0.201 167 Y CA 0.000 58.116 58.100 0.027 0.000 1.940 167 Y CB 0.000 38.479 38.460 0.031 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758