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 1ogf_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKKHGILNSH LAKILADLGH TDKIVIADAG LPVPDGVLKI DLSLKPGLPA DATA SEQUENCE FQDTAAVLAE EMAVEKVIAA AEIKASNQEN AKFLENLFSE QEIEYLSHEE DATA SEQUENCE FKLLTKDAKA VIRTGEFTPY ANCILQAGVL F 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 0.000 176.265 176.300 -0.059 0.000 1.140 1 M CA 0.000 55.275 55.300 -0.042 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.039 0.000 1.302 2 K N 1.386 121.750 120.400 -0.059 0.000 2.368 2 K HA 0.209 4.529 4.320 -0.000 0.000 0.282 2 K C 0.355 176.885 176.600 -0.117 0.000 1.035 2 K CA 0.048 56.289 56.287 -0.076 0.000 0.973 2 K CB 0.851 33.322 32.500 -0.049 0.000 0.957 2 K HN 0.490 nan 8.250 nan 0.000 0.474 3 K N 2.214 122.478 120.400 -0.226 0.000 2.098 3 K HA -0.002 4.318 4.320 -0.000 0.000 0.203 3 K C 0.539 176.932 176.600 -0.345 0.000 1.051 3 K CA 0.932 56.998 56.287 -0.370 0.000 0.957 3 K CB 0.086 32.202 32.500 -0.639 0.000 0.738 3 K HN 0.619 nan 8.250 nan 0.000 0.447 4 H N -0.941 118.129 119.070 -0.001 0.000 2.771 4 H HA 0.455 5.011 4.556 -0.000 0.000 0.344 4 H C 0.696 176.025 175.328 0.002 0.000 1.260 4 H CA -0.065 55.984 56.048 0.001 0.000 1.276 4 H CB 0.754 30.518 29.762 0.002 0.000 1.881 4 H HN 0.315 nan 8.280 nan 0.000 0.615 5 G N -0.027 108.865 108.800 0.153 0.000 2.828 5 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.463 5 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.463 5 G C -0.175 174.756 174.900 0.051 0.000 1.394 5 G CA -0.276 44.872 45.100 0.080 0.000 0.862 5 G HN 0.722 nan 8.290 nan 0.000 0.540 6 I N 0.163 120.756 120.570 0.038 0.000 2.815 6 I HA 0.128 4.298 4.170 -0.000 0.000 0.291 6 I C 1.923 178.050 176.117 0.018 0.000 1.209 6 I CA -0.222 61.096 61.300 0.029 0.000 1.431 6 I CB 0.679 38.697 38.000 0.031 0.000 1.351 6 I HN 0.745 nan 8.210 nan 0.000 0.585 7 L N 7.421 128.651 121.223 0.012 0.000 2.109 7 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 7 L C 1.186 178.046 176.870 -0.017 0.000 1.086 7 L CA 1.319 56.158 54.840 -0.001 0.000 0.760 7 L CB -0.678 41.382 42.059 0.001 0.000 0.910 7 L HN 0.655 nan 8.230 nan 0.000 0.437 8 N N -0.292 118.403 118.700 -0.008 0.000 2.452 8 N HA -0.074 4.666 4.740 -0.000 0.000 0.266 8 N C 1.260 176.733 175.510 -0.062 0.000 1.209 8 N CA 0.709 53.742 53.050 -0.029 0.000 0.929 8 N CB 1.161 39.660 38.487 0.021 0.000 1.063 8 N HN 0.448 nan 8.380 nan 0.000 0.472 9 S N 4.249 119.853 115.700 -0.160 0.000 2.359 9 S HA -0.189 4.280 4.470 -0.000 0.000 0.224 9 S C 1.496 176.015 174.600 -0.135 0.000 1.035 9 S CA 0.921 59.012 58.200 -0.181 0.000 1.018 9 S CB -0.528 62.509 63.200 -0.272 0.000 0.876 9 S HN 0.692 nan 8.310 nan 0.000 0.448 10 H N 2.175 121.256 119.070 0.018 0.000 2.319 10 H HA 0.066 4.622 4.556 -0.000 0.000 0.299 10 H C 2.309 177.651 175.328 0.022 0.000 1.092 10 H CA 1.561 57.620 56.048 0.019 0.000 1.302 10 H CB -0.744 29.030 29.762 0.021 0.000 1.373 10 H HN 0.369 nan 8.280 nan 0.000 0.497 11 L N 0.278 121.580 121.223 0.132 0.000 2.046 11 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 11 L C 2.956 179.861 176.870 0.059 0.000 1.077 11 L CA 0.858 55.751 54.840 0.087 0.000 0.747 11 L CB -0.605 41.497 42.059 0.072 0.000 0.896 11 L HN 0.221 nan 8.230 nan 0.000 0.432 12 A N 0.624 123.467 122.820 0.037 0.000 1.883 12 A HA -0.259 4.061 4.320 -0.000 0.000 0.217 12 A C 2.317 179.921 177.584 0.034 0.000 1.186 12 A CA 2.010 54.063 52.037 0.028 0.000 0.624 12 A CB -0.431 18.574 19.000 0.009 0.000 0.822 12 A HN 0.344 nan 8.150 nan 0.000 0.444 13 K N -0.454 119.969 120.400 0.039 0.000 2.103 13 K HA -0.079 4.241 4.320 -0.000 0.000 0.207 13 K C 1.797 178.424 176.600 0.044 0.000 1.048 13 K CA 1.564 57.876 56.287 0.042 0.000 0.930 13 K CB -0.380 32.152 32.500 0.052 0.000 0.716 13 K HN 0.573 nan 8.250 nan 0.000 0.444 14 I N 1.027 121.628 120.570 0.052 0.000 2.163 14 I HA -0.275 3.895 4.170 -0.000 0.000 0.240 14 I C 2.206 178.348 176.117 0.042 0.000 1.081 14 I CA 1.216 62.544 61.300 0.047 0.000 1.353 14 I CB -0.330 37.701 38.000 0.052 0.000 1.054 14 I HN 0.121 nan 8.210 nan 0.000 0.407 15 L N 0.734 121.983 121.223 0.043 0.000 2.083 15 L HA -0.206 4.133 4.340 -0.000 0.000 0.209 15 L C 2.904 179.797 176.870 0.039 0.000 1.083 15 L CA 1.301 56.165 54.840 0.041 0.000 0.752 15 L CB -0.858 41.227 42.059 0.042 0.000 0.899 15 L HN 0.254 nan 8.230 nan 0.000 0.433 16 A N -0.332 122.511 122.820 0.038 0.000 1.986 16 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 16 A C 1.842 179.448 177.584 0.037 0.000 1.171 16 A CA 2.094 54.153 52.037 0.037 0.000 0.640 16 A CB -0.401 18.618 19.000 0.033 0.000 0.811 16 A HN 0.389 nan 8.150 nan 0.000 0.451 17 D N -0.708 119.713 120.400 0.036 0.000 2.350 17 D HA 0.152 4.792 4.640 -0.000 0.000 0.213 17 D C 0.278 176.600 176.300 0.036 0.000 1.031 17 D CA -0.040 53.981 54.000 0.034 0.000 0.861 17 D CB -0.070 40.748 40.800 0.030 0.000 0.926 17 D HN 0.373 nan 8.370 nan 0.000 0.520 18 L N 1.257 122.503 121.223 0.037 0.000 2.559 18 L HA 0.131 4.471 4.340 -0.000 0.000 0.274 18 L C 1.153 178.051 176.870 0.046 0.000 1.205 18 L CA 0.074 54.936 54.840 0.038 0.000 0.907 18 L CB 0.469 42.549 42.059 0.036 0.000 1.153 18 L HN -0.095 nan 8.230 nan 0.000 0.490 19 G N 1.349 110.179 108.800 0.049 0.000 2.473 19 G HA2 0.240 4.200 3.960 -0.000 0.000 0.321 19 G HA3 0.240 4.200 3.960 -0.000 0.000 0.321 19 G C -0.944 174.013 174.900 0.094 0.000 1.200 19 G CA -0.582 44.558 45.100 0.067 0.000 0.963 19 G HN 0.743 nan 8.290 nan 0.000 0.483 20 H N -0.023 119.027 119.070 -0.033 0.000 3.192 20 H HA 0.094 4.650 4.556 0.000 0.000 0.295 20 H C 1.475 176.778 175.328 -0.043 0.000 0.943 20 H CA 1.538 57.551 56.048 -0.058 0.000 1.416 20 H CB 0.396 30.101 29.762 -0.095 0.000 1.434 20 H HN 1.022 nan 8.280 nan 0.000 0.565 21 T N 0.497 115.146 114.554 0.158 0.000 5.686 21 T HA -0.211 4.139 4.350 -0.000 0.000 0.270 21 T C 0.017 174.714 174.700 -0.006 0.000 2.206 21 T CA 0.702 62.799 62.100 -0.004 0.000 3.748 21 T CB -1.615 67.158 68.868 -0.159 0.000 0.697 21 T HN 0.653 nan 8.240 nan 0.000 1.085 22 D N 2.205 122.615 120.400 0.017 0.000 2.368 22 D HA 0.559 5.198 4.640 -0.000 0.000 0.240 22 D C 0.456 176.755 176.300 -0.002 0.000 1.169 22 D CA 0.229 54.230 54.000 0.003 0.000 0.906 22 D CB 0.792 41.600 40.800 0.015 0.000 1.187 22 D HN 0.637 nan 8.370 nan 0.000 0.435 23 K N 0.745 121.135 120.400 -0.015 0.000 2.371 23 K HA 0.643 4.963 4.320 -0.000 0.000 0.251 23 K C -0.392 176.199 176.600 -0.016 0.000 0.934 23 K CA -0.762 55.511 56.287 -0.023 0.000 0.798 23 K CB 2.166 34.635 32.500 -0.051 0.000 1.204 23 K HN 0.415 nan 8.250 nan 0.000 0.427 24 I N -1.937 118.631 120.570 -0.004 0.000 2.892 24 I HA 0.673 4.843 4.170 -0.000 0.000 0.306 24 I C -0.910 175.224 176.117 0.028 0.000 1.078 24 I CA -1.266 60.043 61.300 0.014 0.000 1.032 24 I CB 1.998 40.019 38.000 0.034 0.000 1.229 24 I HN 0.180 nan 8.210 nan 0.000 0.435 25 V N 4.355 124.299 119.914 0.051 0.000 2.628 25 V HA 0.525 4.645 4.120 -0.000 0.000 0.306 25 V C -0.165 176.022 176.094 0.155 0.000 1.045 25 V CA -0.528 61.836 62.300 0.106 0.000 0.905 25 V CB 2.049 33.923 31.823 0.085 0.000 0.997 25 V HN 0.535 nan 8.190 nan 0.000 0.436 26 I N 3.363 124.077 120.570 0.241 0.000 2.389 26 I HA 0.760 4.930 4.170 -0.000 0.000 0.288 26 I C 0.152 176.497 176.117 0.381 0.000 0.999 26 I CA -0.347 61.123 61.300 0.282 0.000 1.129 26 I CB 1.679 39.846 38.000 0.277 0.000 1.288 26 I HN 0.738 nan 8.210 nan 0.000 0.444 27 A N 4.615 127.607 122.820 0.286 0.000 2.430 27 A HA 0.730 5.050 4.320 -0.000 0.000 0.300 27 A C -1.039 176.643 177.584 0.163 0.000 1.124 27 A CA -0.695 51.470 52.037 0.214 0.000 0.766 27 A CB 1.407 20.504 19.000 0.162 0.000 1.328 27 A HN 0.733 nan 8.150 nan 0.000 0.424 28 D N -0.120 120.307 120.400 0.045 0.000 2.423 28 D HA 0.472 5.112 4.640 -0.000 0.000 0.255 28 D C 0.945 177.249 176.300 0.008 0.000 1.174 28 D CA 0.103 54.108 54.000 0.009 0.000 1.008 28 D CB 0.823 41.551 40.800 -0.119 0.000 1.101 28 D HN 0.525 nan 8.370 nan 0.000 0.516 29 A N -0.457 122.363 122.820 -0.001 0.000 2.225 29 A HA 0.169 4.489 4.320 -0.000 0.000 0.215 29 A C 1.753 179.270 177.584 -0.111 0.000 1.164 29 A CA 1.287 53.316 52.037 -0.013 0.000 0.710 29 A CB -1.053 17.993 19.000 0.077 0.000 0.780 29 A HN 0.672 nan 8.150 nan 0.000 0.473 30 G N -1.479 107.226 108.800 -0.158 0.000 2.944 30 G HA2 0.363 4.323 3.960 -0.000 0.000 0.220 30 G HA3 0.363 4.323 3.960 -0.000 0.000 0.220 30 G C 0.303 175.157 174.900 -0.076 0.000 1.100 30 G CA -0.178 44.828 45.100 -0.157 0.000 0.780 30 G HN 0.369 nan 8.290 nan 0.000 0.539 31 L N 3.402 124.609 121.223 -0.027 0.000 2.513 31 L HA 0.326 4.666 4.340 -0.000 0.000 0.272 31 L C -1.621 175.273 176.870 0.040 0.000 1.187 31 L CA -1.671 53.197 54.840 0.047 0.000 0.895 31 L CB 0.248 42.373 42.059 0.110 0.000 1.147 31 L HN -0.053 nan 8.230 nan 0.000 0.483 32 P HA 0.111 nan 4.420 nan 0.000 0.275 32 P C -1.182 176.131 177.300 0.022 0.000 1.228 32 P CA -0.300 62.813 63.100 0.021 0.000 0.786 32 P CB 1.211 32.921 31.700 0.016 0.000 0.927 33 V N 4.996 124.916 119.914 0.011 0.000 2.350 33 V HA 0.232 4.352 4.120 -0.000 0.000 0.276 33 V C -1.885 174.205 176.094 -0.007 0.000 1.028 33 V CA -1.616 60.687 62.300 0.005 0.000 0.860 33 V CB 0.692 32.519 31.823 0.006 0.000 0.990 33 V HN 0.580 nan 8.190 nan 0.000 0.453 34 P HA 0.062 nan 4.420 nan 0.000 0.266 34 P C -0.325 176.964 177.300 -0.019 0.000 1.193 34 P CA -0.145 62.941 63.100 -0.023 0.000 0.770 34 P CB 0.333 32.010 31.700 -0.038 0.000 0.836 35 D N 1.607 121.997 120.400 -0.017 0.000 2.493 35 D HA 0.189 4.829 4.640 -0.000 0.000 0.240 35 D C 1.514 177.805 176.300 -0.015 0.000 1.142 35 D CA 1.620 55.612 54.000 -0.014 0.000 0.872 35 D CB 0.482 41.275 40.800 -0.012 0.000 1.173 35 D HN 0.700 nan 8.370 nan 0.000 0.467 36 G N 1.387 110.179 108.800 -0.013 0.000 2.217 36 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.246 36 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.246 36 G C 0.303 175.195 174.900 -0.013 0.000 0.990 36 G CA -0.072 45.020 45.100 -0.013 0.000 0.627 36 G HN 0.509 nan 8.290 nan 0.000 0.522 37 V N 2.458 122.363 119.914 -0.015 0.000 2.406 37 V HA 0.569 4.689 4.120 -0.000 0.000 0.272 37 V C 0.875 176.962 176.094 -0.011 0.000 1.043 37 V CA -0.587 61.704 62.300 -0.015 0.000 0.915 37 V CB 1.396 33.208 31.823 -0.020 0.000 0.988 37 V HN 0.549 nan 8.190 nan 0.000 0.466 38 L N 5.936 127.154 121.223 -0.009 0.000 2.601 38 L HA 0.131 4.470 4.340 -0.000 0.000 0.277 38 L C 0.318 177.182 176.870 -0.010 0.000 1.219 38 L CA 0.791 55.625 54.840 -0.011 0.000 0.915 38 L CB -0.024 42.032 42.059 -0.006 0.000 1.160 38 L HN 0.723 nan 8.230 nan 0.000 0.494 39 K N 6.811 127.200 120.400 -0.019 0.000 2.265 39 K HA 0.453 4.773 4.320 -0.000 0.000 0.267 39 K C -1.212 175.366 176.600 -0.037 0.000 0.994 39 K CA -0.514 55.765 56.287 -0.014 0.000 0.860 39 K CB 0.615 33.109 32.500 -0.010 0.000 1.099 39 K HN 0.734 nan 8.250 nan 0.000 0.448 40 I N 3.942 124.501 120.570 -0.019 0.000 2.371 40 I HA 0.106 4.276 4.170 -0.000 0.000 0.282 40 I C -0.487 175.634 176.117 0.006 0.000 1.031 40 I CA -0.773 60.503 61.300 -0.039 0.000 1.180 40 I CB 1.323 39.328 38.000 0.008 0.000 1.336 40 I HN 0.567 nan 8.210 nan 0.000 0.467 41 D N 7.126 127.522 120.400 -0.007 0.000 2.347 41 D HA 0.259 4.899 4.640 -0.000 0.000 0.235 41 D C 0.570 176.898 176.300 0.046 0.000 1.149 41 D CA -0.078 53.938 54.000 0.027 0.000 0.850 41 D CB 1.446 42.256 40.800 0.017 0.000 1.061 41 D HN 0.466 nan 8.370 nan 0.000 0.487 42 L N 2.316 123.577 121.223 0.064 0.000 2.616 42 L HA 0.067 4.407 4.340 -0.000 0.000 0.229 42 L C 1.191 178.098 176.870 0.061 0.000 1.110 42 L CA -0.180 54.702 54.840 0.069 0.000 0.884 42 L CB -0.125 41.979 42.059 0.074 0.000 1.115 42 L HN 0.290 nan 8.230 nan 0.000 0.481 43 S N 0.018 115.757 115.700 0.064 0.000 2.558 43 S HA 0.058 4.528 4.470 -0.000 0.000 0.288 43 S C 0.737 175.362 174.600 0.042 0.000 1.318 43 S CA -0.207 58.030 58.200 0.062 0.000 1.056 43 S CB 1.407 64.658 63.200 0.085 0.000 0.853 43 S HN 0.266 nan 8.310 nan 0.000 0.505 44 L N 1.567 122.805 121.223 0.025 0.000 2.600 44 L HA 0.406 4.745 4.340 -0.000 0.000 0.213 44 L C 0.462 177.326 176.870 -0.009 0.000 1.045 44 L CA 0.327 55.173 54.840 0.009 0.000 0.863 44 L CB 0.069 42.130 42.059 0.003 0.000 1.189 44 L HN 1.021 nan 8.230 nan 0.000 0.484 45 K N -1.176 119.205 120.400 -0.033 0.000 2.642 45 K HA 0.363 4.683 4.320 -0.000 0.000 0.290 45 K C -2.872 173.624 176.600 -0.175 0.000 1.006 45 K CA -1.618 54.617 56.287 -0.086 0.000 0.869 45 K CB 0.608 33.057 32.500 -0.085 0.000 1.499 45 K HN -0.357 nan 8.250 nan 0.000 0.403 46 P HA -0.081 nan 4.420 nan 0.000 0.255 46 P C 0.608 177.654 177.300 -0.423 0.000 1.151 46 P CA 2.408 65.030 63.100 -0.798 0.000 0.767 46 P CB 0.055 31.128 31.700 -1.045 0.000 0.736 47 G N 2.412 111.068 108.800 -0.239 0.000 2.217 47 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.246 47 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.246 47 G C -0.191 174.697 174.900 -0.020 0.000 0.990 47 G CA -0.351 44.709 45.100 -0.067 0.000 0.627 47 G HN 0.488 nan 8.290 nan 0.000 0.522 48 L N 2.245 123.449 121.223 -0.032 0.000 2.381 48 L HA 0.523 4.863 4.340 -0.000 0.000 0.274 48 L C -2.198 174.683 176.870 0.018 0.000 0.988 48 L CA -2.344 52.492 54.840 -0.007 0.000 0.824 48 L CB 2.709 44.754 42.059 -0.024 0.000 1.263 48 L HN -0.059 nan 8.230 nan 0.000 0.410 49 P HA 0.226 nan 4.420 nan 0.000 0.277 49 P C -0.763 176.566 177.300 0.048 0.000 1.240 49 P CA -0.420 62.698 63.100 0.029 0.000 0.798 49 P CB 1.529 33.247 31.700 0.031 0.000 0.979 50 A N 2.148 124.983 122.820 0.026 0.000 2.407 50 A HA 0.122 4.442 4.320 -0.000 0.000 0.248 50 A C 0.999 178.621 177.584 0.064 0.000 1.082 50 A CA -0.413 51.649 52.037 0.041 0.000 0.785 50 A CB -0.644 18.346 19.000 -0.017 0.000 1.020 50 A HN 0.626 nan 8.150 nan 0.000 0.489 51 F N 0.934 120.869 119.950 -0.026 0.000 2.091 51 F HA -0.241 4.286 4.527 -0.000 0.000 0.299 51 F C 2.239 178.012 175.800 -0.044 0.000 1.103 51 F CA 2.621 60.619 58.000 -0.003 0.000 1.228 51 F CB -0.306 38.701 39.000 0.012 0.000 0.984 51 F HN 0.782 nan 8.300 nan 0.000 0.477 52 Q N -0.052 119.564 119.800 -0.306 0.000 2.020 52 Q HA -0.224 4.116 4.340 -0.000 0.000 0.202 52 Q C 1.956 177.719 176.000 -0.396 0.000 0.982 52 Q CA 1.836 57.175 55.803 -0.773 0.000 0.838 52 Q CB -0.398 27.609 28.738 -1.218 0.000 0.899 52 Q HN 0.404 nan 8.270 nan 0.000 0.423 53 D N -0.175 120.088 120.400 -0.229 0.000 2.104 53 D HA -0.130 4.509 4.640 -0.000 0.000 0.194 53 D C 1.928 178.198 176.300 -0.050 0.000 0.994 53 D CA 1.634 55.580 54.000 -0.091 0.000 0.830 53 D CB -0.418 40.347 40.800 -0.058 0.000 0.959 53 D HN 0.206 nan 8.370 nan 0.000 0.452 54 T N 0.616 115.129 114.554 -0.067 0.000 2.746 54 T HA -0.107 4.243 4.350 -0.000 0.000 0.267 54 T C 2.016 176.690 174.700 -0.044 0.000 1.039 54 T CA 1.540 63.619 62.100 -0.035 0.000 1.142 54 T CB -0.334 68.528 68.868 -0.010 0.000 0.866 54 T HN 0.208 nan 8.240 nan 0.000 0.444 55 A N 1.324 124.062 122.820 -0.137 0.000 1.972 55 A HA 0.176 4.495 4.320 -0.000 0.000 0.219 55 A C 2.601 180.229 177.584 0.073 0.000 1.169 55 A CA 1.759 53.765 52.037 -0.053 0.000 0.635 55 A CB -0.972 17.921 19.000 -0.178 0.000 0.810 55 A HN 0.510 nan 8.150 nan 0.000 0.446 56 A N -0.565 122.310 122.820 0.091 0.000 1.873 56 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 56 A C 2.211 179.804 177.584 0.014 0.000 1.186 56 A CA 1.659 53.734 52.037 0.064 0.000 0.616 56 A CB -0.944 18.131 19.000 0.125 0.000 0.823 56 A HN 0.368 nan 8.150 nan 0.000 0.442 57 V N 0.278 120.205 119.914 0.022 0.000 2.332 57 V HA -0.221 3.899 4.120 -0.000 0.000 0.248 57 V C 2.501 178.613 176.094 0.030 0.000 1.055 57 V CA 1.613 63.925 62.300 0.020 0.000 1.038 57 V CB -0.646 31.190 31.823 0.022 0.000 0.651 57 V HN 0.492 nan 8.190 nan 0.000 0.450 58 L N -0.059 121.193 121.223 0.048 0.000 2.141 58 L HA -0.084 4.256 4.340 -0.000 0.000 0.209 58 L C 2.628 179.551 176.870 0.089 0.000 1.094 58 L CA 2.206 57.090 54.840 0.073 0.000 0.763 58 L CB -1.568 40.548 42.059 0.095 0.000 0.908 58 L HN 0.408 nan 8.230 nan 0.000 0.437 59 A N -0.436 122.426 122.820 0.071 0.000 1.969 59 A HA -0.196 4.123 4.320 -0.000 0.000 0.218 59 A C 2.198 179.770 177.584 -0.019 0.000 1.169 59 A CA 1.480 53.528 52.037 0.017 0.000 0.635 59 A CB -0.270 18.577 19.000 -0.255 0.000 0.810 59 A HN 0.366 nan 8.150 nan 0.000 0.445 60 E N 0.008 120.197 120.200 -0.019 0.000 2.299 60 E HA -0.057 4.293 4.350 -0.000 0.000 0.193 60 E C 1.382 177.984 176.600 0.004 0.000 0.998 60 E CA 1.027 57.416 56.400 -0.018 0.000 0.851 60 E CB 0.022 29.712 29.700 -0.016 0.000 0.795 60 E HN 0.523 nan 8.360 nan 0.000 0.492 61 E N -0.605 119.608 120.200 0.022 0.000 2.511 61 E HA 0.172 4.522 4.350 -0.000 0.000 0.209 61 E C 0.130 176.752 176.600 0.037 0.000 0.986 61 E CA -0.016 56.401 56.400 0.029 0.000 0.974 61 E CB 0.654 30.375 29.700 0.034 0.000 1.030 61 E HN 0.275 nan 8.360 nan 0.000 0.490 62 M N 0.497 120.125 119.600 0.047 0.000 2.464 62 M HA 0.544 5.024 4.480 -0.000 0.000 0.308 62 M C -1.490 174.844 176.300 0.056 0.000 1.127 62 M CA -0.685 54.646 55.300 0.053 0.000 0.913 62 M CB 2.128 34.768 32.600 0.067 0.000 1.689 62 M HN -0.120 nan 8.290 nan 0.000 0.445 63 A N 4.681 127.521 122.820 0.033 0.000 2.376 63 A HA 0.550 4.870 4.320 -0.000 0.000 0.298 63 A C -0.815 176.788 177.584 0.031 0.000 1.271 63 A CA -0.479 51.570 52.037 0.020 0.000 0.926 63 A CB -0.343 18.643 19.000 -0.023 0.000 1.141 63 A HN 0.621 nan 8.150 nan 0.000 0.539 64 V N 3.650 123.612 119.914 0.079 0.000 2.407 64 V HA 0.233 4.353 4.120 -0.000 0.000 0.278 64 V C 1.030 177.153 176.094 0.047 0.000 1.037 64 V CA 0.141 62.485 62.300 0.073 0.000 0.900 64 V CB 1.090 33.003 31.823 0.150 0.000 0.983 64 V HN 1.079 nan 8.190 nan 0.000 0.459 65 E N 3.483 123.690 120.200 0.012 0.000 2.489 65 E HA 0.268 4.618 4.350 -0.000 0.000 0.204 65 E C 0.385 176.983 176.600 -0.003 0.000 1.006 65 E CA -0.259 56.149 56.400 0.013 0.000 0.936 65 E CB 0.907 30.625 29.700 0.031 0.000 1.002 65 E HN 0.575 nan 8.360 nan 0.000 0.488 66 K N 0.475 120.848 120.400 -0.046 0.000 2.578 66 K HA 0.375 4.695 4.320 -0.000 0.000 0.269 66 K C -2.043 174.450 176.600 -0.179 0.000 0.941 66 K CA -0.721 55.515 56.287 -0.085 0.000 0.847 66 K CB 2.508 34.978 32.500 -0.051 0.000 1.397 66 K HN -0.010 nan 8.250 nan 0.000 0.422 67 V N 4.629 124.409 119.914 -0.225 0.000 2.656 67 V HA 0.579 4.699 4.120 -0.000 0.000 0.307 67 V C -0.492 175.486 176.094 -0.193 0.000 1.051 67 V CA -0.800 61.316 62.300 -0.307 0.000 0.893 67 V CB 1.713 33.218 31.823 -0.532 0.000 0.999 67 V HN 0.609 nan 8.190 nan 0.000 0.426 68 I N 3.077 123.586 120.570 -0.102 0.000 2.545 68 I HA 0.912 5.082 4.170 -0.000 0.000 0.292 68 I C -0.041 176.132 176.117 0.093 0.000 1.040 68 I CA -0.605 60.684 61.300 -0.019 0.000 1.068 68 I CB 1.980 40.019 38.000 0.066 0.000 1.251 68 I HN 0.749 nan 8.210 nan 0.000 0.424 69 A N 3.668 126.442 122.820 -0.077 0.000 2.594 69 A HA 0.899 5.219 4.320 -0.000 0.000 0.291 69 A C -1.008 176.500 177.584 -0.126 0.000 1.105 69 A CA -0.670 51.251 52.037 -0.193 0.000 0.694 69 A CB 1.678 20.526 19.000 -0.253 0.000 1.291 69 A HN 0.829 nan 8.150 nan 0.000 0.410 70 A N 0.074 122.751 122.820 -0.238 0.000 2.331 70 A HA 0.601 4.921 4.320 -0.000 0.000 0.283 70 A C 1.265 178.910 177.584 0.102 0.000 1.142 70 A CA 0.272 52.291 52.037 -0.030 0.000 0.812 70 A CB 0.259 19.235 19.000 -0.041 0.000 1.074 70 A HN 2.225 nan 8.150 nan 0.000 0.497 71 A N 1.777 124.668 122.820 0.118 0.000 2.024 71 A HA -0.110 4.210 4.320 -0.000 0.000 0.220 71 A C 1.558 179.041 177.584 -0.168 0.000 1.164 71 A CA 2.024 54.068 52.037 0.012 0.000 0.643 71 A CB -0.470 18.511 19.000 -0.033 0.000 0.806 71 A HN 0.861 nan 8.150 nan 0.000 0.451 72 E N -0.367 119.640 120.200 -0.322 0.000 2.331 72 E HA -0.118 4.232 4.350 -0.000 0.000 0.199 72 E C 1.589 177.874 176.600 -0.525 0.000 1.008 72 E CA 0.644 56.664 56.400 -0.633 0.000 0.843 72 E CB -0.411 28.427 29.700 -1.437 0.000 0.761 72 E HN 0.755 nan 8.360 nan 0.000 0.507 73 I N 0.365 120.774 120.570 -0.269 0.000 2.614 73 I HA -0.258 3.912 4.170 -0.000 0.000 0.258 73 I C 1.317 177.405 176.117 -0.048 0.000 1.189 73 I CA 1.105 62.362 61.300 -0.072 0.000 1.462 73 I CB 0.141 38.157 38.000 0.027 0.000 1.092 73 I HN 0.029 nan 8.210 nan 0.000 0.442 74 K N 0.531 120.869 120.400 -0.103 0.000 2.296 74 K HA 0.025 4.344 4.320 -0.000 0.000 0.200 74 K C 2.002 178.543 176.600 -0.097 0.000 1.048 74 K CA 0.968 57.188 56.287 -0.112 0.000 0.966 74 K CB 0.018 32.385 32.500 -0.222 0.000 0.754 74 K HN 0.356 nan 8.250 nan 0.000 0.466 75 A N 0.754 123.501 122.820 -0.122 0.000 1.861 75 A HA -0.048 4.272 4.320 -0.000 0.000 0.212 75 A C 2.002 179.553 177.584 -0.055 0.000 1.199 75 A CA 1.436 53.414 52.037 -0.098 0.000 0.613 75 A CB -0.119 18.802 19.000 -0.132 0.000 0.846 75 A HN 0.163 nan 8.150 nan 0.000 0.446 76 S N -1.262 114.414 115.700 -0.040 0.000 2.499 76 S HA 0.087 4.557 4.470 -0.000 0.000 0.225 76 S C 0.885 175.498 174.600 0.022 0.000 1.050 76 S CA 0.235 58.442 58.200 0.011 0.000 0.928 76 S CB -0.112 63.131 63.200 0.071 0.000 0.803 76 S HN 0.654 nan 8.310 nan 0.000 0.506 77 N N 1.062 119.776 118.700 0.023 0.000 2.757 77 N HA 0.218 4.958 4.740 -0.000 0.000 0.296 77 N C 0.428 175.963 175.510 0.041 0.000 1.874 77 N CA -0.046 53.022 53.050 0.030 0.000 0.885 77 N CB 0.276 38.778 38.487 0.025 0.000 1.242 77 N HN 0.146 nan 8.380 nan 0.000 0.488 78 Q N 0.137 119.957 119.800 0.034 0.000 2.181 78 Q HA -0.216 4.123 4.340 -0.000 0.000 0.205 78 Q C 1.570 177.619 176.000 0.083 0.000 0.980 78 Q CA 1.346 57.176 55.803 0.045 0.000 0.862 78 Q CB 0.141 28.893 28.738 0.025 0.000 0.905 78 Q HN 0.588 nan 8.270 nan 0.000 0.429 79 E N 0.690 120.939 120.200 0.081 0.000 2.023 79 E HA -0.220 4.129 4.350 -0.000 0.000 0.196 79 E C 1.565 178.271 176.600 0.175 0.000 1.003 79 E CA 1.154 57.618 56.400 0.107 0.000 0.809 79 E CB 0.055 29.802 29.700 0.078 0.000 0.755 79 E HN 0.363 nan 8.360 nan 0.000 0.449 80 N N 0.026 118.830 118.700 0.173 0.000 2.309 80 N HA -0.108 4.631 4.740 -0.000 0.000 0.182 80 N C 1.539 177.259 175.510 0.349 0.000 1.018 80 N CA 0.954 54.175 53.050 0.285 0.000 0.876 80 N CB -0.068 38.544 38.487 0.207 0.000 0.972 80 N HN 0.201 nan 8.380 nan 0.000 0.434 81 A N 1.476 124.437 122.820 0.234 0.000 1.929 81 A HA -0.074 4.246 4.320 -0.000 0.000 0.216 81 A C 2.182 179.915 177.584 0.248 0.000 1.176 81 A CA 1.052 53.235 52.037 0.244 0.000 0.628 81 A CB -0.148 18.949 19.000 0.161 0.000 0.816 81 A HN 0.175 nan 8.150 nan 0.000 0.444 82 K N -1.464 119.060 120.400 0.208 0.000 2.062 82 K HA -0.054 4.266 4.320 -0.000 0.000 0.205 82 K C 1.784 178.502 176.600 0.197 0.000 1.051 82 K CA 1.341 57.730 56.287 0.171 0.000 0.941 82 K CB -0.350 32.231 32.500 0.134 0.000 0.719 82 K HN 0.471 nan 8.250 nan 0.000 0.440 83 F N 2.060 122.086 119.950 0.126 0.000 2.065 83 F HA -0.273 4.254 4.527 -0.000 0.000 0.298 83 F C 1.990 177.875 175.800 0.140 0.000 1.112 83 F CA 1.264 59.333 58.000 0.114 0.000 1.212 83 F CB -0.409 38.669 39.000 0.130 0.000 0.975 83 F HN -0.108 nan 8.300 nan 0.000 0.476 84 L N 0.873 122.262 121.223 0.278 0.000 2.042 84 L HA -0.211 4.129 4.340 -0.000 0.000 0.210 84 L C 2.387 179.366 176.870 0.183 0.000 1.076 84 L CA 1.871 56.867 54.840 0.260 0.000 0.749 84 L CB -0.942 41.361 42.059 0.406 0.000 0.893 84 L HN 0.222 nan 8.230 nan 0.000 0.432 85 E N -0.585 119.706 120.200 0.152 0.000 2.077 85 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 85 E C 1.915 178.540 176.600 0.041 0.000 0.989 85 E CA 1.656 58.132 56.400 0.127 0.000 0.800 85 E CB -0.343 29.439 29.700 0.135 0.000 0.746 85 E HN 0.701 nan 8.360 nan 0.000 0.452 86 N N 0.629 119.301 118.700 -0.047 0.000 2.270 86 N HA -0.112 4.628 4.740 -0.000 0.000 0.181 86 N C 1.891 177.259 175.510 -0.236 0.000 1.016 86 N CA 0.184 53.166 53.050 -0.115 0.000 0.870 86 N CB -0.008 38.411 38.487 -0.114 0.000 0.979 86 N HN -0.018 nan 8.380 nan 0.000 0.431 87 L N 0.191 121.161 121.223 -0.422 0.000 2.046 87 L HA 0.001 4.341 4.340 -0.000 0.000 0.208 87 L C 0.030 176.509 176.870 -0.651 0.000 1.077 87 L CA 1.671 56.117 54.840 -0.657 0.000 0.747 87 L CB -0.285 41.186 42.059 -0.981 0.000 0.896 87 L HN 0.032 nan 8.230 nan 0.000 0.432 88 F N -0.484 119.380 119.950 -0.144 0.000 2.732 88 F HA 0.295 4.822 4.527 0.000 0.000 0.312 88 F C 1.790 177.558 175.800 -0.055 0.000 1.240 88 F CA -0.262 57.690 58.000 -0.080 0.000 1.211 88 F CB -0.376 38.589 39.000 -0.057 0.000 1.331 88 F HN -0.117 nan 8.300 nan 0.000 0.537 89 S N 0.241 115.954 115.700 0.021 0.000 2.359 89 S HA -0.253 4.217 4.470 -0.000 0.000 0.222 89 S C 1.967 176.593 174.600 0.042 0.000 1.038 89 S CA 1.997 60.209 58.200 0.020 0.000 1.051 89 S CB -0.141 63.045 63.200 -0.022 0.000 0.944 89 S HN 0.604 nan 8.310 nan 0.000 0.433 90 E N 0.902 121.125 120.200 0.039 0.000 2.072 90 E HA -0.044 4.306 4.350 -0.000 0.000 0.190 90 E C 0.723 177.356 176.600 0.055 0.000 0.982 90 E CA 0.375 56.798 56.400 0.038 0.000 0.803 90 E CB -0.115 29.600 29.700 0.024 0.000 0.755 90 E HN 0.475 nan 8.360 nan 0.000 0.453 91 Q N 1.263 121.118 119.800 0.092 0.000 2.614 91 Q HA 0.005 4.345 4.340 -0.000 0.000 0.244 91 Q C -0.062 175.966 176.000 0.048 0.000 1.097 91 Q CA 0.450 56.301 55.803 0.081 0.000 0.986 91 Q CB 0.349 29.164 28.738 0.129 0.000 1.308 91 Q HN 0.090 nan 8.270 nan 0.000 0.546 92 E N 1.069 121.277 120.200 0.013 0.000 2.229 92 E HA 0.214 4.564 4.350 -0.000 0.000 0.283 92 E C -0.990 175.588 176.600 -0.037 0.000 1.030 92 E CA -0.184 56.216 56.400 -0.000 0.000 0.836 92 E CB 0.449 30.146 29.700 -0.005 0.000 1.068 92 E HN 0.438 nan 8.360 nan 0.000 0.401 93 I N 4.640 125.196 120.570 -0.024 0.000 2.359 93 I HA 0.227 4.397 4.170 -0.000 0.000 0.284 93 I C 0.017 176.070 176.117 -0.107 0.000 1.018 93 I CA -0.395 60.847 61.300 -0.095 0.000 1.173 93 I CB 1.320 39.296 38.000 -0.041 0.000 1.326 93 I HN 0.471 nan 8.210 nan 0.000 0.462 94 E N 5.821 125.919 120.200 -0.169 0.000 2.166 94 E HA 0.406 4.756 4.350 -0.000 0.000 0.275 94 E C -1.661 174.815 176.600 -0.206 0.000 0.941 94 E CA -0.698 55.648 56.400 -0.090 0.000 0.784 94 E CB 1.585 31.268 29.700 -0.029 0.000 1.115 94 E HN 0.364 nan 8.360 nan 0.000 0.399 95 Y N 3.322 123.642 120.300 0.034 0.000 2.360 95 Y HA 0.425 4.974 4.550 -0.000 0.000 0.337 95 Y C 0.048 175.973 175.900 0.042 0.000 1.039 95 Y CA -0.499 57.621 58.100 0.033 0.000 1.109 95 Y CB 1.162 39.625 38.460 0.005 0.000 1.201 95 Y HN 0.321 nan 8.280 nan 0.000 0.458 96 L N 1.549 122.889 121.223 0.195 0.000 2.303 96 L HA 0.591 4.931 4.340 -0.000 0.000 0.256 96 L C -0.121 176.836 176.870 0.145 0.000 1.034 96 L CA -1.386 53.545 54.840 0.152 0.000 0.832 96 L CB 2.127 44.279 42.059 0.156 0.000 1.403 96 L HN 0.626 nan 8.230 nan 0.000 0.419 97 S N -1.867 113.900 115.700 0.110 0.000 2.579 97 S HA -0.016 4.454 4.470 -0.000 0.000 0.275 97 S C 0.946 175.647 174.600 0.169 0.000 1.345 97 S CA -0.021 58.239 58.200 0.099 0.000 1.031 97 S CB 0.684 63.927 63.200 0.072 0.000 0.892 97 S HN 0.763 nan 8.310 nan 0.000 0.529 98 H N 1.713 120.821 119.070 0.063 0.000 2.353 98 H HA -0.125 4.431 4.556 -0.000 0.000 0.298 98 H C 1.786 177.237 175.328 0.206 0.000 1.103 98 H CA 2.605 58.741 56.048 0.147 0.000 1.293 98 H CB -0.158 29.726 29.762 0.203 0.000 1.372 98 H HN 0.753 nan 8.280 nan 0.000 0.501 99 E N 0.497 120.747 120.200 0.084 0.000 2.070 99 E HA -0.170 4.180 4.350 -0.000 0.000 0.197 99 E C 2.211 178.811 176.600 -0.000 0.000 1.004 99 E CA 1.216 57.616 56.400 0.000 0.000 0.805 99 E CB -0.136 29.591 29.700 0.044 0.000 0.744 99 E HN 0.640 nan 8.360 nan 0.000 0.451 100 E N -0.026 120.203 120.200 0.049 0.000 2.106 100 E HA -0.120 4.230 4.350 -0.000 0.000 0.192 100 E C 1.946 178.574 176.600 0.046 0.000 0.984 100 E CA 0.257 56.681 56.400 0.039 0.000 0.806 100 E CB -0.402 29.331 29.700 0.055 0.000 0.750 100 E HN 0.250 nan 8.360 nan 0.000 0.458 101 F N 2.340 122.260 119.950 -0.050 0.000 2.095 101 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 101 F C 2.117 177.863 175.800 -0.089 0.000 1.104 101 F CA 1.602 59.574 58.000 -0.047 0.000 1.232 101 F CB 0.044 39.047 39.000 0.004 0.000 0.987 101 F HN -0.137 nan 8.300 nan 0.000 0.475 102 K N -0.120 120.260 120.400 -0.033 0.000 2.103 102 K HA -0.182 4.138 4.320 -0.000 0.000 0.207 102 K C 1.937 178.441 176.600 -0.160 0.000 1.048 102 K CA 1.390 57.595 56.287 -0.136 0.000 0.930 102 K CB -0.500 31.908 32.500 -0.154 0.000 0.716 102 K HN 0.256 nan 8.250 nan 0.000 0.444 103 L N 1.191 122.343 121.223 -0.119 0.000 2.083 103 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 103 L C 2.082 178.871 176.870 -0.134 0.000 1.083 103 L CA 1.340 56.121 54.840 -0.099 0.000 0.752 103 L CB -0.441 41.580 42.059 -0.062 0.000 0.899 103 L HN 0.194 nan 8.230 nan 0.000 0.433 104 L N -0.755 120.353 121.223 -0.192 0.000 2.141 104 L HA -0.187 4.153 4.340 -0.000 0.000 0.209 104 L C 2.345 179.057 176.870 -0.263 0.000 1.094 104 L CA 1.608 56.316 54.840 -0.220 0.000 0.763 104 L CB -0.457 41.447 42.059 -0.258 0.000 0.908 104 L HN 0.518 nan 8.230 nan 0.000 0.437 105 T N -3.710 110.633 114.554 -0.350 0.000 3.025 105 T HA -0.201 4.149 4.350 -0.000 0.000 0.270 105 T C 1.636 176.244 174.700 -0.153 0.000 1.126 105 T CA 0.803 62.733 62.100 -0.284 0.000 1.105 105 T CB -0.265 68.439 68.868 -0.275 0.000 0.884 105 T HN 0.335 nan 8.240 nan 0.000 0.522 106 K N 0.912 121.236 120.400 -0.128 0.000 2.283 106 K HA -0.045 4.275 4.320 -0.000 0.000 0.202 106 K C 1.347 177.904 176.600 -0.072 0.000 1.048 106 K CA 1.247 57.484 56.287 -0.083 0.000 0.948 106 K CB -0.035 32.423 32.500 -0.070 0.000 0.742 106 K HN 0.401 nan 8.250 nan 0.000 0.458 107 D N 0.709 121.058 120.400 -0.085 0.000 2.348 107 D HA 0.037 4.677 4.640 -0.000 0.000 0.211 107 D C 0.427 176.689 176.300 -0.062 0.000 0.998 107 D CA 0.174 54.133 54.000 -0.068 0.000 0.873 107 D CB 0.048 40.805 40.800 -0.072 0.000 0.925 107 D HN 0.106 nan 8.370 nan 0.000 0.524 108 A N 1.148 123.923 122.820 -0.074 0.000 2.520 108 A HA 0.014 4.334 4.320 -0.000 0.000 0.235 108 A C 1.388 178.953 177.584 -0.032 0.000 1.065 108 A CA 0.027 52.030 52.037 -0.057 0.000 0.764 108 A CB 0.614 19.575 19.000 -0.065 0.000 1.002 108 A HN -0.164 nan 8.150 nan 0.000 0.502 109 K N 0.197 120.587 120.400 -0.017 0.000 2.305 109 K HA 0.300 4.620 4.320 -0.000 0.000 0.199 109 K C 0.488 177.089 176.600 0.002 0.000 1.047 109 K CA 1.279 57.563 56.287 -0.005 0.000 0.976 109 K CB -0.303 32.200 32.500 0.005 0.000 0.765 109 K HN 0.982 nan 8.250 nan 0.000 0.474 110 A N -0.277 122.545 122.820 0.003 0.000 2.583 110 A HA 0.492 4.812 4.320 -0.000 0.000 0.292 110 A C -1.577 176.019 177.584 0.019 0.000 1.045 110 A CA -0.699 51.345 52.037 0.012 0.000 0.672 110 A CB 1.257 20.271 19.000 0.023 0.000 1.283 110 A HN -0.152 nan 8.150 nan 0.000 0.419 111 V N 1.952 121.881 119.914 0.026 0.000 2.407 111 V HA 0.417 4.537 4.120 -0.000 0.000 0.291 111 V C -0.482 175.647 176.094 0.057 0.000 1.018 111 V CA -0.170 62.158 62.300 0.046 0.000 0.842 111 V CB 1.314 33.160 31.823 0.040 0.000 0.996 111 V HN 0.646 nan 8.190 nan 0.000 0.426 112 I N 5.179 125.798 120.570 0.082 0.000 2.312 112 I HA 0.456 4.626 4.170 -0.000 0.000 0.291 112 I C 0.495 176.675 176.117 0.105 0.000 1.031 112 I CA -0.250 61.102 61.300 0.087 0.000 1.293 112 I CB 0.735 38.792 38.000 0.095 0.000 1.403 112 I HN 0.519 nan 8.210 nan 0.000 0.484 113 R N 5.451 126.003 120.500 0.087 0.000 2.221 113 R HA 0.376 4.716 4.340 -0.000 0.000 0.327 113 R C 0.125 176.489 176.300 0.107 0.000 1.033 113 R CA -0.283 55.875 56.100 0.096 0.000 0.887 113 R CB 1.035 31.377 30.300 0.070 0.000 1.057 113 R HN 0.813 nan 8.270 nan 0.000 0.455 114 T N 0.194 114.830 114.554 0.136 0.000 2.893 114 T HA 0.397 4.747 4.350 -0.000 0.000 0.279 114 T C 1.026 175.813 174.700 0.145 0.000 0.991 114 T CA -0.465 61.719 62.100 0.139 0.000 0.950 114 T CB 1.587 70.565 68.868 0.184 0.000 1.223 114 T HN 0.547 nan 8.240 nan 0.000 0.585 115 G N -0.776 108.108 108.800 0.140 0.000 3.189 115 G HA2 0.200 4.159 3.960 -0.000 0.000 0.225 115 G HA3 0.200 4.159 3.960 -0.000 0.000 0.225 115 G C 0.285 175.338 174.900 0.255 0.000 1.159 115 G CA -0.289 44.912 45.100 0.168 0.000 0.763 115 G HN 0.820 nan 8.290 nan 0.000 0.549 116 E N 0.359 120.694 120.200 0.224 0.000 2.585 116 E HA 0.038 4.388 4.350 -0.000 0.000 0.252 116 E C -0.420 176.364 176.600 0.307 0.000 0.981 116 E CA -0.112 56.420 56.400 0.221 0.000 0.943 116 E CB -0.036 29.767 29.700 0.172 0.000 0.923 116 E HN 0.091 nan 8.360 nan 0.000 0.486 117 F N 3.430 123.368 119.950 -0.020 0.000 2.925 117 F HA 0.187 4.714 4.527 -0.000 0.000 0.302 117 F C 0.166 175.933 175.800 -0.055 0.000 1.189 117 F CA -0.090 57.887 58.000 -0.038 0.000 1.346 117 F CB 0.152 39.136 39.000 -0.026 0.000 0.954 117 F HN 0.348 nan 8.300 nan 0.000 0.506 118 T N -2.163 112.407 114.554 0.026 0.000 2.863 118 T HA 0.574 4.924 4.350 -0.000 0.000 0.285 118 T C -2.909 171.714 174.700 -0.130 0.000 1.009 118 T CA -2.864 59.217 62.100 -0.032 0.000 0.989 118 T CB 2.120 70.988 68.868 -0.000 0.000 1.004 118 T HN -0.247 nan 8.240 nan 0.000 0.455 119 P HA 0.055 nan 4.420 nan 0.000 0.263 119 P C -0.383 176.825 177.300 -0.153 0.000 1.175 119 P CA 0.348 63.308 63.100 -0.233 0.000 0.761 119 P CB -0.376 31.298 31.700 -0.044 0.000 0.794 120 Y N -0.245 119.887 120.300 -0.281 0.000 3.617 120 Y HA -0.251 4.299 4.550 -0.000 0.000 0.215 120 Y C 1.012 176.687 175.900 -0.376 0.000 1.178 120 Y CA 0.518 58.416 58.100 -0.337 0.000 1.517 120 Y CB -2.480 35.790 38.460 -0.318 0.000 1.457 120 Y HN 0.419 nan 8.280 nan 0.000 0.615 121 A N 0.929 123.531 122.820 -0.364 0.000 3.091 121 A HA 0.528 4.848 4.320 -0.000 0.000 0.264 121 A C 0.138 177.153 177.584 -0.948 0.000 1.673 121 A CA -0.109 51.470 52.037 -0.763 0.000 1.362 121 A CB -0.543 18.056 19.000 -0.668 0.000 1.137 121 A HN 0.552 nan 8.150 nan 0.000 0.617 122 N N -0.456 117.893 118.700 -0.585 0.000 2.357 122 N HA 0.737 5.477 4.740 -0.000 0.000 0.284 122 N C -0.918 174.578 175.510 -0.022 0.000 1.236 122 N CA -0.427 52.514 53.050 -0.182 0.000 0.774 122 N CB 2.283 40.733 38.487 -0.062 0.000 1.534 122 N HN 0.647 nan 8.380 nan 0.000 0.478 123 C N -0.890 118.642 119.300 0.386 0.000 3.307 123 C HA 0.649 5.109 4.460 -0.000 0.000 0.333 123 C C -1.505 173.741 174.990 0.427 0.000 1.291 123 C CA -0.998 58.268 59.018 0.414 0.000 1.273 123 C CB -0.118 27.827 27.740 0.341 0.000 1.580 123 C HN 0.754 nan 8.230 nan 0.000 0.481 124 I N 2.088 122.844 120.570 0.310 0.000 2.378 124 I HA 0.485 4.655 4.170 -0.000 0.000 0.291 124 I C -0.575 175.534 176.117 -0.014 0.000 0.992 124 I CA -0.558 60.798 61.300 0.093 0.000 1.154 124 I CB 1.576 39.557 38.000 -0.030 0.000 1.315 124 I HN 0.566 nan 8.210 nan 0.000 0.448 125 L N 6.629 127.833 121.223 -0.032 0.000 2.280 125 L HA 0.430 4.770 4.340 -0.000 0.000 0.287 125 L C -0.167 176.672 176.870 -0.052 0.000 1.023 125 L CA -0.411 54.375 54.840 -0.091 0.000 0.819 125 L CB 1.375 43.406 42.059 -0.047 0.000 1.212 125 L HN 0.590 nan 8.230 nan 0.000 0.420 126 Q N 2.682 122.444 119.800 -0.063 0.000 2.256 126 Q HA 0.574 4.914 4.340 -0.000 0.000 0.254 126 Q C -0.329 175.673 176.000 0.004 0.000 0.916 126 Q CA -0.634 55.153 55.803 -0.026 0.000 0.932 126 Q CB 1.841 30.560 28.738 -0.031 0.000 1.207 126 Q HN 0.747 nan 8.270 nan 0.000 0.426 127 A N 3.119 125.957 122.820 0.031 0.000 2.425 127 A HA 0.554 4.874 4.320 -0.000 0.000 0.249 127 A C 0.359 177.990 177.584 0.079 0.000 1.084 127 A CA 0.393 52.457 52.037 0.045 0.000 0.781 127 A CB 0.535 19.562 19.000 0.045 0.000 1.019 127 A HN 0.910 nan 8.150 nan 0.000 0.490 128 G N -0.407 108.377 108.800 -0.027 0.000 2.736 128 G HA2 0.599 4.559 3.960 -0.000 0.000 0.229 128 G HA3 0.599 4.559 3.960 -0.000 0.000 0.229 128 G C -0.404 174.235 174.900 -0.434 0.000 1.380 128 G CA 0.091 45.069 45.100 -0.204 0.000 1.040 128 G HN 1.441 nan 8.290 nan 0.000 0.568 129 V N -1.243 118.315 119.914 -0.594 0.000 2.823 129 V HA 0.454 4.574 4.120 -0.000 0.000 0.312 129 V C 0.622 176.485 176.094 -0.385 0.000 1.072 129 V CA -0.767 61.169 62.300 -0.607 0.000 0.937 129 V CB 1.871 33.136 31.823 -0.930 0.000 1.013 129 V HN 0.611 nan 8.190 nan 0.000 0.430 130 L N 2.324 123.385 121.223 -0.269 0.000 2.591 130 L HA 0.350 4.690 4.340 -0.000 0.000 0.228 130 L C 0.146 177.073 176.870 0.094 0.000 1.133 130 L CA 0.756 55.579 54.840 -0.028 0.000 0.880 130 L CB -0.440 41.685 42.059 0.111 0.000 1.033 130 L HN 0.820 nan 8.230 nan 0.000 0.450 131 F N 0.000 119.917 119.950 -0.055 0.000 2.286 131 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 131 F CA 0.000 57.979 58.000 -0.035 0.000 1.383 131 F CB 0.000 38.987 39.000 -0.021 0.000 1.145 131 F HN 0.000 nan 8.300 nan 0.000 0.574