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 3km2_1_P DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP 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 0.000 177.587 177.584 0.006 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.006 0.000 0.831 2 T N 2.917 117.474 114.554 0.005 0.000 2.806 2 T HA 0.449 4.799 4.350 -0.000 0.000 0.290 2 T C -0.072 174.631 174.700 0.005 0.000 0.966 2 T CA -0.130 61.973 62.100 0.006 0.000 1.060 2 T CB 0.634 69.505 68.868 0.005 0.000 0.927 2 T HN 0.427 nan 8.240 nan 0.000 0.485 3 K N 3.489 123.893 120.400 0.006 0.000 2.164 3 K HA 0.619 4.939 4.320 -0.000 0.000 0.258 3 K C -0.561 176.042 176.600 0.005 0.000 0.951 3 K CA -0.908 55.382 56.287 0.005 0.000 0.844 3 K CB 2.157 34.660 32.500 0.005 0.000 1.099 3 K HN 0.435 nan 8.250 nan 0.000 0.435 4 K N 0.434 120.836 120.400 0.003 0.000 2.469 4 K HA 0.694 5.014 4.320 -0.000 0.000 0.254 4 K C -1.353 175.247 176.600 0.002 0.000 0.939 4 K CA -0.722 55.567 56.287 0.004 0.000 0.812 4 K CB 2.443 34.945 32.500 0.004 0.000 1.301 4 K HN 0.814 nan 8.250 nan 0.000 0.433 5 A N 1.238 124.060 122.820 0.003 0.000 2.566 5 A HA 0.832 5.152 4.320 -0.000 0.000 0.292 5 A C -1.729 175.858 177.584 0.004 0.000 1.112 5 A CA -0.698 51.339 52.037 0.000 0.000 0.707 5 A CB 1.964 20.960 19.000 -0.005 0.000 1.302 5 A HN 0.409 nan 8.150 nan 0.000 0.409 6 V N -0.783 119.133 119.914 0.003 0.000 3.114 6 V HA 0.903 5.023 4.120 -0.000 0.000 0.308 6 V C -0.846 175.252 176.094 0.006 0.000 1.168 6 V CA 0.127 62.431 62.300 0.007 0.000 1.015 6 V CB 2.076 33.902 31.823 0.004 0.000 1.050 6 V HN 2.193 nan 8.190 nan 0.000 0.433 7 A N 3.902 126.731 122.820 0.014 0.000 2.422 7 A HA 0.830 5.149 4.320 -0.000 0.000 0.302 7 A C -1.445 176.146 177.584 0.013 0.000 1.041 7 A CA -0.496 51.547 52.037 0.011 0.000 0.708 7 A CB 1.995 21.005 19.000 0.018 0.000 1.257 7 A HN 1.071 nan 8.150 nan 0.000 0.414 8 V N 3.397 123.313 119.914 0.003 0.000 2.347 8 V HA 0.313 4.433 4.120 -0.000 0.000 0.280 8 V C -0.689 175.403 176.094 -0.003 0.000 1.021 8 V CA -0.418 61.882 62.300 0.000 0.000 0.847 8 V CB 0.911 32.731 31.823 -0.005 0.000 0.990 8 V HN 0.715 nan 8.190 nan 0.000 0.444 9 L N 6.672 127.895 121.223 0.001 0.000 2.290 9 L HA 0.528 4.867 4.340 -0.000 0.000 0.284 9 L C 0.302 177.162 176.870 -0.017 0.000 1.078 9 L CA 0.524 55.361 54.840 -0.006 0.000 0.815 9 L CB 0.565 42.630 42.059 0.010 0.000 1.162 9 L HN 0.588 nan 8.230 nan 0.000 0.435 10 K N 1.434 121.820 120.400 -0.024 0.000 2.495 10 K HA 0.918 5.238 4.320 -0.000 0.000 0.268 10 K C -0.483 176.099 176.600 -0.029 0.000 1.008 10 K CA -0.994 55.278 56.287 -0.024 0.000 0.882 10 K CB 2.793 35.281 32.500 -0.019 0.000 1.443 10 K HN 0.686 nan 8.250 nan 0.000 0.447 11 G N 0.218 109.003 108.800 -0.025 0.000 2.428 11 G HA2 0.080 4.040 3.960 -0.000 0.000 0.304 11 G HA3 0.080 4.040 3.960 -0.000 0.000 0.304 11 G C -1.496 173.394 174.900 -0.017 0.000 1.303 11 G CA -0.753 44.332 45.100 -0.025 0.000 0.825 11 G HN 0.403 nan 8.290 nan 0.000 0.484 12 N N 1.407 120.100 118.700 -0.013 0.000 2.971 12 N HA 0.421 5.160 4.740 -0.000 0.000 0.294 12 N C 0.384 175.893 175.510 -0.003 0.000 1.210 12 N CA 0.740 53.786 53.050 -0.006 0.000 1.157 12 N CB 0.077 38.563 38.487 -0.002 0.000 1.450 12 N HN 0.891 nan 8.380 nan 0.000 0.527 13 S N -0.110 115.587 115.700 -0.005 0.000 3.382 13 S HA 0.218 4.687 4.470 -0.000 0.000 0.290 13 S C -0.441 174.155 174.600 -0.008 0.000 1.223 13 S CA -0.717 57.481 58.200 -0.003 0.000 1.487 13 S CB 0.846 64.046 63.200 -0.000 0.000 1.515 13 S HN 0.155 nan 8.310 nan 0.000 0.379 14 N N 0.258 118.952 118.700 -0.010 0.000 2.291 14 N HA 0.404 5.144 4.740 -0.000 0.000 0.244 14 N C -1.128 174.368 175.510 -0.024 0.000 1.216 14 N CA 0.142 53.184 53.050 -0.014 0.000 0.879 14 N CB 1.350 39.831 38.487 -0.010 0.000 1.167 14 N HN 0.426 nan 8.380 nan 0.000 0.515 15 V N 1.040 120.936 119.914 -0.030 0.000 2.394 15 V HA 0.362 4.482 4.120 -0.000 0.000 0.282 15 V C 0.165 176.236 176.094 -0.040 0.000 1.031 15 V CA -0.312 61.961 62.300 -0.045 0.000 0.881 15 V CB 1.883 33.672 31.823 -0.057 0.000 0.982 15 V HN 0.064 nan 8.190 nan 0.000 0.451 16 E N 2.074 122.250 120.200 -0.041 0.000 2.393 16 E HA 0.835 5.185 4.350 -0.000 0.000 0.273 16 E C -0.184 176.393 176.600 -0.038 0.000 0.918 16 E CA -0.586 55.794 56.400 -0.033 0.000 0.773 16 E CB 2.685 32.369 29.700 -0.027 0.000 1.275 16 E HN 0.884 nan 8.360 nan 0.000 0.451 17 G N -0.173 108.610 108.800 -0.028 0.000 2.506 17 G HA2 0.478 4.438 3.960 -0.000 0.000 0.292 17 G HA3 0.478 4.438 3.960 -0.000 0.000 0.292 17 G C -1.749 173.143 174.900 -0.014 0.000 1.425 17 G CA -0.484 44.598 45.100 -0.029 0.000 0.788 17 G HN 0.322 nan 8.290 nan 0.000 0.490 18 V N -0.367 119.537 119.914 -0.015 0.000 2.656 18 V HA 0.748 4.868 4.120 -0.000 0.000 0.307 18 V C -0.512 175.586 176.094 0.007 0.000 1.051 18 V CA -0.715 61.584 62.300 -0.002 0.000 0.893 18 V CB 1.840 33.658 31.823 -0.008 0.000 0.999 18 V HN 0.727 nan 8.190 nan 0.000 0.426 19 V N 3.044 122.978 119.914 0.032 0.000 2.577 19 V HA 0.632 4.752 4.120 -0.000 0.000 0.303 19 V C 0.039 176.160 176.094 0.045 0.000 1.042 19 V CA -0.465 61.868 62.300 0.056 0.000 0.872 19 V CB 2.305 34.215 31.823 0.146 0.000 0.998 19 V HN 1.032 nan 8.190 nan 0.000 0.423 20 T N 3.231 117.806 114.554 0.034 0.000 2.855 20 T HA 0.879 5.229 4.350 -0.000 0.000 0.281 20 T C -0.943 173.777 174.700 0.033 0.000 1.007 20 T CA -0.638 61.477 62.100 0.025 0.000 1.009 20 T CB 1.570 70.446 68.868 0.012 0.000 0.983 20 T HN 0.232 nan 8.240 nan 0.000 0.455 21 L N 2.408 123.646 121.223 0.026 0.000 2.370 21 L HA 0.829 5.169 4.340 -0.000 0.000 0.266 21 L C 0.036 176.917 176.870 0.018 0.000 1.002 21 L CA -0.562 54.294 54.840 0.027 0.000 0.818 21 L CB 2.419 44.493 42.059 0.025 0.000 1.325 21 L HN 1.087 nan 8.230 nan 0.000 0.418 22 S N 1.289 117.000 115.700 0.018 0.000 2.537 22 S HA 0.886 5.356 4.470 -0.000 0.000 0.270 22 S C -1.238 173.371 174.600 0.015 0.000 1.142 22 S CA -0.783 57.425 58.200 0.014 0.000 0.870 22 S CB 2.091 65.298 63.200 0.011 0.000 1.112 22 S HN 0.718 nan 8.310 nan 0.000 0.466 23 Q N 0.313 120.121 119.800 0.013 0.000 2.482 23 Q HA 0.688 5.028 4.340 -0.000 0.000 0.286 23 Q C -2.411 173.596 176.000 0.012 0.000 1.007 23 Q CA -0.834 54.978 55.803 0.014 0.000 0.801 23 Q CB 1.543 30.291 28.738 0.017 0.000 1.455 23 Q HN 0.653 nan 8.270 nan 0.000 0.398 24 D N 2.118 122.525 120.400 0.012 0.000 2.471 24 D HA 0.441 5.081 4.640 -0.000 0.000 0.245 24 D C -0.928 175.378 176.300 0.011 0.000 1.116 24 D CA -0.240 53.767 54.000 0.010 0.000 0.853 24 D CB 1.107 41.912 40.800 0.009 0.000 1.123 24 D HN 0.628 nan 8.370 nan 0.000 0.540 25 D N 1.553 121.959 120.400 0.011 0.000 3.641 25 D HA -0.243 4.397 4.640 -0.000 0.000 0.235 25 D C 0.565 176.873 176.300 0.014 0.000 1.648 25 D CA 0.317 54.324 54.000 0.011 0.000 1.149 25 D CB -0.695 40.111 40.800 0.010 0.000 0.742 25 D HN 0.591 nan 8.370 nan 0.000 0.920 26 D N 1.131 121.539 120.400 0.014 0.000 2.392 26 D HA 0.139 4.778 4.640 -0.000 0.000 0.228 26 D C 1.045 177.355 176.300 0.017 0.000 1.003 26 D CA 1.274 55.283 54.000 0.016 0.000 0.917 26 D CB -0.455 40.353 40.800 0.014 0.000 0.890 26 D HN 0.565 nan 8.370 nan 0.000 0.532 27 G N 0.181 108.990 108.800 0.015 0.000 2.750 27 G HA2 0.235 4.195 3.960 -0.000 0.000 0.250 27 G HA3 0.235 4.195 3.960 -0.000 0.000 0.250 27 G C -2.308 172.603 174.900 0.019 0.000 1.230 27 G CA -0.919 44.191 45.100 0.015 0.000 0.883 27 G HN 0.173 nan 8.290 nan 0.000 0.573 28 P HA 0.272 nan 4.420 nan 0.000 0.276 28 P C -0.152 177.163 177.300 0.025 0.000 1.244 28 P CA -0.226 62.888 63.100 0.023 0.000 0.801 28 P CB 0.865 32.578 31.700 0.022 0.000 1.006 29 T N 1.384 115.956 114.554 0.030 0.000 2.806 29 T HA 0.312 4.662 4.350 -0.000 0.000 0.290 29 T C 0.007 174.728 174.700 0.034 0.000 0.966 29 T CA -0.145 61.974 62.100 0.031 0.000 1.060 29 T CB -0.145 68.745 68.868 0.036 0.000 0.927 29 T HN 0.237 nan 8.240 nan 0.000 0.485 30 T N 3.255 117.827 114.554 0.030 0.000 2.771 30 T HA 0.456 4.806 4.350 -0.000 0.000 0.291 30 T C -0.110 174.613 174.700 0.038 0.000 0.954 30 T CA -0.534 61.585 62.100 0.030 0.000 1.045 30 T CB 0.765 69.645 68.868 0.021 0.000 0.917 30 T HN 0.316 nan 8.240 nan 0.000 0.484 31 V N 5.120 125.064 119.914 0.049 0.000 2.407 31 V HA 0.369 4.488 4.120 -0.000 0.000 0.291 31 V C -0.302 175.818 176.094 0.043 0.000 1.018 31 V CA -1.053 61.288 62.300 0.068 0.000 0.842 31 V CB 1.405 33.303 31.823 0.125 0.000 0.996 31 V HN 0.801 nan 8.190 nan 0.000 0.426 32 N N 3.973 122.690 118.700 0.027 0.000 2.425 32 N HA 0.512 5.252 4.740 -0.000 0.000 0.268 32 N C -0.844 174.652 175.510 -0.023 0.000 0.991 32 N CA -0.237 52.811 53.050 -0.004 0.000 0.931 32 N CB 2.498 40.982 38.487 -0.005 0.000 1.130 32 N HN 0.360 nan 8.380 nan 0.000 0.493 33 V N 2.487 122.352 119.914 -0.081 0.000 2.513 33 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 33 V C 0.256 176.270 176.094 -0.134 0.000 1.035 33 V CA -0.737 61.473 62.300 -0.151 0.000 0.889 33 V CB 2.038 33.633 31.823 -0.379 0.000 0.988 33 V HN 0.564 nan 8.190 nan 0.000 0.440 34 R N 4.637 125.072 120.500 -0.109 0.000 2.500 34 R HA 0.687 5.027 4.340 -0.000 0.000 0.299 34 R C -1.864 174.378 176.300 -0.096 0.000 1.038 34 R CA -0.421 55.621 56.100 -0.096 0.000 0.903 34 R CB 1.332 31.595 30.300 -0.061 0.000 1.177 34 R HN 0.743 nan 8.270 nan 0.000 0.455 35 I N 3.076 123.575 120.570 -0.117 0.000 2.545 35 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 35 I C -0.001 176.057 176.117 -0.098 0.000 1.040 35 I CA -0.786 60.449 61.300 -0.108 0.000 1.068 35 I CB 2.579 40.492 38.000 -0.145 0.000 1.251 35 I HN 0.634 nan 8.210 nan 0.000 0.424 36 T N 0.434 114.941 114.554 -0.078 0.000 2.924 36 T HA 0.696 5.046 4.350 -0.000 0.000 0.291 36 T C 0.627 175.287 174.700 -0.067 0.000 1.045 36 T CA -0.003 62.057 62.100 -0.067 0.000 1.015 36 T CB 1.873 70.714 68.868 -0.046 0.000 1.103 36 T HN 1.098 nan 8.240 nan 0.000 0.496 37 G N 0.705 109.471 108.800 -0.057 0.000 2.157 37 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.239 37 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.239 37 G C -0.045 174.820 174.900 -0.058 0.000 0.982 37 G CA 0.035 45.108 45.100 -0.046 0.000 0.650 37 G HN 0.892 nan 8.290 nan 0.000 0.527 38 L N 0.838 121.999 121.223 -0.102 0.000 2.453 38 L HA 0.618 4.958 4.340 -0.000 0.000 0.261 38 L C 1.306 178.174 176.870 -0.003 0.000 1.179 38 L CA -0.196 54.549 54.840 -0.157 0.000 0.813 38 L CB 0.864 42.689 42.059 -0.390 0.000 1.110 38 L HN 0.336 nan 8.230 nan 0.000 0.466 39 A N 3.036 125.936 122.820 0.133 0.000 2.371 39 A HA 0.492 4.811 4.320 -0.000 0.000 0.257 39 A C -2.299 175.421 177.584 0.227 0.000 1.089 39 A CA -1.257 50.881 52.037 0.168 0.000 0.794 39 A CB -0.302 18.800 19.000 0.170 0.000 1.029 39 A HN 0.415 nan 8.150 nan 0.000 0.488 40 P HA 0.444 nan 4.420 nan 0.000 0.268 40 P C 0.648 178.005 177.300 0.094 0.000 1.205 40 P CA 1.346 64.503 63.100 0.096 0.000 0.771 40 P CB 0.799 32.528 31.700 0.048 0.000 0.858 41 G N 0.896 109.750 108.800 0.090 0.000 2.298 41 G HA2 0.064 4.024 3.960 -0.000 0.000 0.309 41 G HA3 0.064 4.024 3.960 -0.000 0.000 0.309 41 G C -1.892 173.032 174.900 0.040 0.000 1.279 41 G CA -0.916 44.200 45.100 0.027 0.000 1.042 41 G HN 0.476 nan 8.290 nan 0.000 0.480 42 L N 1.435 122.620 121.223 -0.063 0.000 2.357 42 L HA 0.722 5.062 4.340 -0.000 0.000 0.273 42 L C 0.305 177.057 176.870 -0.198 0.000 1.080 42 L CA -0.280 54.538 54.840 -0.036 0.000 0.803 42 L CB 1.318 43.366 42.059 -0.019 0.000 1.174 42 L HN 0.637 nan 8.230 nan 0.000 0.443 43 H N 1.043 120.138 119.070 0.042 0.000 2.865 43 H HA 0.361 4.916 4.556 -0.000 0.000 0.362 43 H C -0.249 175.131 175.328 0.087 0.000 1.114 43 H CA -0.748 55.342 56.048 0.070 0.000 1.208 43 H CB 1.961 31.757 29.762 0.056 0.000 1.727 43 H HN 0.721 nan 8.280 nan 0.000 0.534 44 G N 1.422 110.360 108.800 0.231 0.000 2.441 44 G HA2 0.281 4.241 3.960 -0.000 0.000 0.243 44 G HA3 0.281 4.241 3.960 -0.000 0.000 0.243 44 G C -1.080 173.862 174.900 0.071 0.000 1.281 44 G CA 0.053 45.213 45.100 0.100 0.000 0.854 44 G HN 0.363 nan 8.290 nan 0.000 0.560 45 F N 2.734 122.394 119.950 -0.484 0.000 2.745 45 F HA 0.485 5.012 4.527 0.000 0.000 0.343 45 F C -0.603 174.951 175.800 -0.412 0.000 1.196 45 F CA -0.921 56.901 58.000 -0.296 0.000 1.021 45 F CB 1.068 39.998 39.000 -0.116 0.000 1.297 45 F HN 0.616 nan 8.300 nan 0.000 0.486 46 H N 4.346 123.265 119.070 -0.252 0.000 2.865 46 H HA 0.555 5.111 4.556 -0.000 0.000 0.372 46 H C -1.419 173.769 175.328 -0.234 0.000 1.173 46 H CA -1.173 54.716 56.048 -0.264 0.000 1.147 46 H CB 2.562 32.085 29.762 -0.399 0.000 1.805 46 H HN 0.651 nan 8.280 nan 0.000 0.553 47 L N 3.071 124.274 121.223 -0.033 0.000 2.257 47 L HA 0.277 4.617 4.340 -0.000 0.000 0.290 47 L C -0.417 176.526 176.870 0.121 0.000 1.044 47 L CA -0.255 54.587 54.840 0.004 0.000 0.810 47 L CB -0.030 42.011 42.059 -0.030 0.000 1.193 47 L HN 0.639 nan 8.230 nan 0.000 0.425 48 H N 2.860 121.920 119.070 -0.016 0.000 2.499 48 H HA 0.102 4.658 4.556 -0.000 0.000 0.352 48 H C 0.079 175.376 175.328 -0.053 0.000 1.237 48 H CA -0.520 55.551 56.048 0.039 0.000 1.343 48 H CB 1.722 31.526 29.762 0.069 0.000 1.578 48 H HN 0.674 nan 8.280 nan 0.000 0.577 49 E N 0.610 120.801 120.200 -0.015 0.000 2.072 49 E HA -0.126 4.224 4.350 -0.000 0.000 0.191 49 E C -0.492 175.838 176.600 -0.449 0.000 0.985 49 E CA 1.230 57.446 56.400 -0.307 0.000 0.801 49 E CB 0.321 29.594 29.700 -0.711 0.000 0.750 49 E HN 0.321 nan 8.360 nan 0.000 0.452 50 Y N -1.780 118.560 120.300 0.067 0.000 2.446 50 Y HA 0.452 5.002 4.550 -0.000 0.000 0.345 50 Y C 0.842 176.743 175.900 0.001 0.000 0.984 50 Y CA -0.911 57.204 58.100 0.024 0.000 1.058 50 Y CB 1.927 40.408 38.460 0.035 0.000 1.220 50 Y HN -0.128 nan 8.280 nan 0.000 0.455 51 G N 0.681 109.574 108.800 0.155 0.000 3.379 51 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.253 51 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.253 51 G C -0.417 174.518 174.900 0.058 0.000 1.262 51 G CA -0.124 45.015 45.100 0.065 0.000 0.959 51 G HN 0.490 nan 8.290 nan 0.000 0.524 52 D N 1.005 121.459 120.400 0.090 0.000 2.316 52 D HA 0.225 4.865 4.640 -0.000 0.000 0.245 52 D C 1.086 177.402 176.300 0.027 0.000 1.171 52 D CA -0.137 53.886 54.000 0.039 0.000 0.856 52 D CB 1.200 42.007 40.800 0.010 0.000 1.090 52 D HN 0.086 nan 8.370 nan 0.000 0.476 53 T N -0.359 114.200 114.554 0.008 0.000 3.228 53 T HA 0.060 4.409 4.350 -0.000 0.000 0.278 53 T C 1.570 176.268 174.700 -0.004 0.000 1.014 53 T CA 0.054 62.153 62.100 -0.001 0.000 0.904 53 T CB -0.073 68.790 68.868 -0.008 0.000 1.110 53 T HN 0.351 nan 8.240 nan 0.000 0.541 54 T N 0.818 115.369 114.554 -0.005 0.000 2.595 54 T HA -0.174 4.176 4.350 -0.000 0.000 0.264 54 T C 1.278 175.975 174.700 -0.005 0.000 1.058 54 T CA 1.488 63.583 62.100 -0.008 0.000 1.166 54 T CB -0.753 68.107 68.868 -0.013 0.000 0.863 54 T HN 0.432 nan 8.240 nan 0.000 0.415 55 N N 2.239 120.938 118.700 -0.002 0.000 3.331 55 N HA 0.391 5.131 4.740 -0.000 0.000 0.303 55 N C 0.764 176.275 175.510 0.002 0.000 1.326 55 N CA 0.753 53.803 53.050 0.001 0.000 1.207 55 N CB -0.606 37.884 38.487 0.004 0.000 1.477 55 N HN 0.818 nan 8.380 nan 0.000 0.541 56 G N 0.600 109.399 108.800 -0.003 0.000 2.564 56 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.273 56 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.273 56 G C 1.030 175.922 174.900 -0.013 0.000 1.242 56 G CA 0.058 45.154 45.100 -0.007 0.000 0.951 56 G HN 0.492 nan 8.290 nan 0.000 0.564 57 c N 0.850 119.436 118.600 -0.023 0.000 2.481 57 c HA 0.163 4.733 4.570 -0.000 0.000 0.275 57 c C 3.058 177.133 174.090 -0.025 0.000 1.419 57 c CA 1.486 57.786 56.329 -0.049 0.000 1.773 57 c CB -1.109 41.350 42.510 -0.084 0.000 1.862 57 c HN 0.542 nan 8.230 nan 0.000 0.530 58 M N 1.066 120.672 119.600 0.010 0.000 2.229 58 M HA -0.062 4.418 4.480 -0.000 0.000 0.264 58 M C 2.103 178.444 176.300 0.068 0.000 1.063 58 M CA 1.369 56.696 55.300 0.045 0.000 1.114 58 M CB -1.346 31.278 32.600 0.041 0.000 1.387 58 M HN 0.349 nan 8.290 nan 0.000 0.420 59 S N -0.052 115.679 115.700 0.051 0.000 2.555 59 S HA -0.050 4.420 4.470 -0.000 0.000 0.230 59 S C 1.734 176.413 174.600 0.131 0.000 0.978 59 S CA 1.237 59.476 58.200 0.064 0.000 0.934 59 S CB -0.934 62.282 63.200 0.027 0.000 0.766 59 S HN 0.651 nan 8.310 nan 0.000 0.533 60 T N -0.851 113.782 114.554 0.132 0.000 3.118 60 T HA 0.430 4.780 4.350 -0.000 0.000 0.260 60 T C 1.292 176.184 174.700 0.319 0.000 1.139 60 T CA 0.454 62.669 62.100 0.192 0.000 1.085 60 T CB -0.600 68.299 68.868 0.052 0.000 0.934 60 T HN 0.713 nan 8.240 nan 0.000 0.518 61 G N 1.301 110.292 108.800 0.320 0.000 2.584 61 G HA2 0.194 4.154 3.960 -0.000 0.000 0.229 61 G HA3 0.194 4.154 3.960 -0.000 0.000 0.229 61 G C 0.113 175.168 174.900 0.257 0.000 1.320 61 G CA -0.260 45.023 45.100 0.307 0.000 0.891 61 G HN 1.138 nan 8.290 nan 0.000 0.573 62 A N -1.145 121.715 122.820 0.067 0.000 2.336 62 A HA 0.759 5.079 4.320 -0.000 0.000 0.291 62 A C 0.459 177.907 177.584 -0.226 0.000 1.266 62 A CA 0.258 52.228 52.037 -0.111 0.000 0.891 62 A CB 0.069 18.944 19.000 -0.208 0.000 1.366 62 A HN 1.033 nan 8.150 nan 0.000 0.507 63 H N -0.889 117.875 119.070 -0.511 0.000 2.848 63 H HA 0.121 4.677 4.556 0.000 0.000 0.341 63 H C -0.528 174.617 175.328 -0.305 0.000 1.060 63 H CA -0.318 55.438 56.048 -0.486 0.000 1.444 63 H CB 0.315 29.852 29.762 -0.375 0.000 1.446 63 H HN 0.484 nan 8.280 nan 0.000 0.583 64 F N 3.587 123.439 119.950 -0.164 0.000 2.569 64 F HA -0.092 4.435 4.527 -0.000 0.000 0.395 64 F C 0.290 176.014 175.800 -0.127 0.000 1.028 64 F CA -0.084 57.825 58.000 -0.153 0.000 1.158 64 F CB -0.078 38.865 39.000 -0.094 0.000 1.023 64 F HN 0.503 nan 8.300 nan 0.000 0.547 65 N N 7.645 125.993 118.700 -0.587 0.000 2.687 65 N HA 0.336 5.076 4.740 -0.000 0.000 0.275 65 N C -2.190 173.046 175.510 -0.456 0.000 1.789 65 N CA -1.587 51.183 53.050 -0.467 0.000 0.806 65 N CB 0.530 38.796 38.487 -0.369 0.000 1.256 65 N HN 0.188 nan 8.380 nan 0.000 0.500 66 P HA 0.015 nan 4.420 nan 0.000 0.218 66 P C 0.336 177.511 177.300 -0.209 0.000 1.149 66 P CA 1.039 63.895 63.100 -0.408 0.000 0.817 66 P CB 0.360 31.803 31.700 -0.429 0.000 0.785 67 N N -0.462 118.132 118.700 -0.175 0.000 2.270 67 N HA 0.043 4.783 4.740 -0.000 0.000 0.198 67 N C -0.170 175.304 175.510 -0.060 0.000 1.117 67 N CA 0.062 53.056 53.050 -0.093 0.000 0.845 67 N CB -0.200 38.245 38.487 -0.071 0.000 0.980 67 N HN 0.154 nan 8.380 nan 0.000 0.486 68 K N 0.787 121.145 120.400 -0.069 0.000 3.278 68 K HA -0.182 4.138 4.320 -0.000 0.000 0.270 68 K C -0.331 176.272 176.600 0.006 0.000 0.955 68 K CA 0.533 56.800 56.287 -0.034 0.000 0.723 68 K CB -1.606 30.873 32.500 -0.035 0.000 1.382 68 K HN 0.301 nan 8.250 nan 0.000 0.461 69 L N -0.636 120.617 121.223 0.050 0.000 2.421 69 L HA 0.446 4.786 4.340 -0.000 0.000 0.267 69 L C 1.316 178.229 176.870 0.072 0.000 1.036 69 L CA -1.027 53.835 54.840 0.036 0.000 0.829 69 L CB 1.102 43.153 42.059 -0.013 0.000 1.437 69 L HN 0.246 nan 8.230 nan 0.000 0.488 70 T N -3.800 110.721 114.554 -0.056 0.000 2.912 70 T HA 0.265 4.615 4.350 -0.000 0.000 0.280 70 T C -0.249 174.144 174.700 -0.511 0.000 0.989 70 T CA -0.568 61.456 62.100 -0.127 0.000 0.995 70 T CB 1.000 69.832 68.868 -0.060 0.000 1.077 70 T HN 0.482 nan 8.240 nan 0.000 0.531 71 H N -0.579 118.110 119.070 -0.634 0.000 2.972 71 H HA 0.497 5.053 4.556 -0.000 0.000 0.343 71 H C 0.503 175.652 175.328 -0.299 0.000 1.054 71 H CA 1.673 57.353 56.048 -0.613 0.000 1.412 71 H CB -0.192 29.424 29.762 -0.244 0.000 1.385 71 H HN 1.058 nan 8.280 nan 0.000 0.600 72 G N 1.538 109.861 108.800 -0.794 0.000 2.721 72 G HA2 0.594 4.554 3.960 -0.000 0.000 0.296 72 G HA3 0.594 4.554 3.960 -0.000 0.000 0.296 72 G C -1.348 173.279 174.900 -0.456 0.000 1.383 72 G CA -0.406 44.415 45.100 -0.465 0.000 0.788 72 G HN 0.868 nan 8.290 nan 0.000 0.500 73 A N -0.246 122.447 122.820 -0.211 0.000 2.271 73 A HA 0.737 5.057 4.320 -0.000 0.000 0.288 73 A C -1.219 176.317 177.584 -0.080 0.000 1.094 73 A CA -1.087 50.883 52.037 -0.110 0.000 0.828 73 A CB 0.675 19.647 19.000 -0.047 0.000 1.091 73 A HN 0.328 nan 8.150 nan 0.000 0.493 74 P HA -0.100 nan 4.420 nan 0.000 0.218 74 P C 1.307 178.600 177.300 -0.012 0.000 1.148 74 P CA 1.926 65.023 63.100 -0.005 0.000 0.822 74 P CB 0.153 31.869 31.700 0.027 0.000 0.784 75 G N -1.729 107.062 108.800 -0.014 0.000 2.880 75 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.209 75 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.209 75 G C 0.274 175.160 174.900 -0.024 0.000 1.157 75 G CA -0.041 45.052 45.100 -0.013 0.000 0.779 75 G HN 0.183 nan 8.290 nan 0.000 0.539 76 D N -0.176 120.200 120.400 -0.040 0.000 2.371 76 D HA 0.229 4.869 4.640 -0.000 0.000 0.242 76 D C 1.236 177.508 176.300 -0.046 0.000 1.218 76 D CA -0.177 53.793 54.000 -0.049 0.000 0.945 76 D CB 1.081 41.836 40.800 -0.076 0.000 1.137 76 D HN -0.022 nan 8.370 nan 0.000 0.464 77 E N -0.112 120.061 120.200 -0.044 0.000 2.102 77 E HA 0.133 4.483 4.350 -0.000 0.000 0.190 77 E C 0.169 176.739 176.600 -0.050 0.000 0.971 77 E CA 0.475 56.852 56.400 -0.038 0.000 0.821 77 E CB 0.155 29.837 29.700 -0.031 0.000 0.777 77 E HN 0.393 nan 8.360 nan 0.000 0.460 78 I N 2.920 123.452 120.570 -0.064 0.000 2.287 78 I HA 0.288 4.458 4.170 -0.000 0.000 0.290 78 I C -0.458 175.579 176.117 -0.133 0.000 1.069 78 I CA -0.235 61.016 61.300 -0.082 0.000 1.237 78 I CB 0.231 38.188 38.000 -0.073 0.000 1.418 78 I HN 0.026 nan 8.210 nan 0.000 0.481 79 R N 2.905 123.320 120.500 -0.142 0.000 2.664 79 R HA 0.446 4.786 4.340 -0.000 0.000 0.266 79 R C -1.257 174.966 176.300 -0.129 0.000 1.046 79 R CA -1.069 54.902 56.100 -0.215 0.000 0.885 79 R CB 0.908 31.110 30.300 -0.164 0.000 1.254 79 R HN 0.377 nan 8.270 nan 0.000 0.465 80 H N 0.369 119.402 119.070 -0.062 0.000 2.790 80 H HA 0.182 4.738 4.556 -0.000 0.000 0.358 80 H C 1.189 176.485 175.328 -0.054 0.000 1.103 80 H CA 0.192 56.207 56.048 -0.055 0.000 1.426 80 H CB 1.422 31.196 29.762 0.020 0.000 1.424 80 H HN 0.827 nan 8.280 nan 0.000 0.599 81 A N 3.055 125.895 122.820 0.033 0.000 1.986 81 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 81 A C 2.354 180.023 177.584 0.142 0.000 1.171 81 A CA 1.712 53.773 52.037 0.040 0.000 0.640 81 A CB -0.808 18.161 19.000 -0.051 0.000 0.811 81 A HN 0.878 nan 8.150 nan 0.000 0.451 82 G N -0.751 108.155 108.800 0.177 0.000 3.181 82 G HA2 0.224 4.184 3.960 -0.000 0.000 0.219 82 G HA3 0.224 4.184 3.960 -0.000 0.000 0.219 82 G C -0.529 174.427 174.900 0.093 0.000 1.182 82 G CA -0.032 45.161 45.100 0.155 0.000 0.791 82 G HN 0.335 nan 8.290 nan 0.000 0.537 83 D N 1.003 121.469 120.400 0.110 0.000 2.402 83 D HA 0.205 4.845 4.640 -0.000 0.000 0.235 83 D C 1.300 177.672 176.300 0.120 0.000 1.226 83 D CA -0.077 53.997 54.000 0.123 0.000 0.918 83 D CB 1.328 42.109 40.800 -0.031 0.000 1.043 83 D HN 0.123 nan 8.370 nan 0.000 0.506 84 L N 1.070 122.389 121.223 0.160 0.000 2.585 84 L HA 0.241 4.581 4.340 -0.000 0.000 0.226 84 L C 1.510 178.477 176.870 0.161 0.000 1.113 84 L CA -0.004 54.921 54.840 0.142 0.000 0.876 84 L CB -0.216 41.937 42.059 0.157 0.000 1.072 84 L HN 0.560 nan 8.230 nan 0.000 0.468 85 G N 0.704 109.606 108.800 0.169 0.000 2.503 85 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.235 85 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.235 85 G C -0.468 174.509 174.900 0.128 0.000 1.179 85 G CA -0.562 44.624 45.100 0.144 0.000 0.944 85 G HN 0.197 nan 8.290 nan 0.000 0.580 86 N N -0.127 118.637 118.700 0.106 0.000 2.384 86 N HA 0.670 5.410 4.740 -0.000 0.000 0.301 86 N C -1.130 174.419 175.510 0.065 0.000 1.133 86 N CA -0.421 52.686 53.050 0.095 0.000 0.853 86 N CB 1.968 40.502 38.487 0.078 0.000 1.241 86 N HN 0.392 nan 8.380 nan 0.000 0.502 87 I N 1.354 121.959 120.570 0.057 0.000 2.433 87 I HA 0.263 4.433 4.170 -0.000 0.000 0.292 87 I C -0.488 175.648 176.117 0.031 0.000 1.001 87 I CA -0.894 60.389 61.300 -0.029 0.000 1.119 87 I CB 1.699 39.601 38.000 -0.164 0.000 1.289 87 I HN 0.153 nan 8.210 nan 0.000 0.438 88 V N 6.379 126.294 119.914 0.003 0.000 2.407 88 V HA 0.709 4.829 4.120 -0.000 0.000 0.278 88 V C 0.347 176.456 176.094 0.024 0.000 1.037 88 V CA -0.828 61.493 62.300 0.034 0.000 0.900 88 V CB 1.133 32.966 31.823 0.016 0.000 0.983 88 V HN 0.821 nan 8.190 nan 0.000 0.459 89 A N 4.695 127.562 122.820 0.078 0.000 2.260 89 A HA 0.636 4.956 4.320 -0.000 0.000 0.308 89 A C 0.406 178.010 177.584 0.034 0.000 1.254 89 A CA -0.695 51.366 52.037 0.039 0.000 0.874 89 A CB 0.145 19.182 19.000 0.062 0.000 1.153 89 A HN 0.984 nan 8.150 nan 0.000 0.527 90 N N 2.300 121.004 118.700 0.007 0.000 2.290 90 N HA 0.275 5.015 4.740 -0.000 0.000 0.269 90 N C 1.054 176.570 175.510 0.011 0.000 1.295 90 N CA 0.257 53.311 53.050 0.006 0.000 0.932 90 N CB 0.161 38.645 38.487 -0.004 0.000 1.128 90 N HN 0.496 nan 8.380 nan 0.000 0.532 91 A N -1.509 121.315 122.820 0.007 0.000 2.172 91 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 91 A C 1.019 178.607 177.584 0.006 0.000 1.154 91 A CA 1.192 53.234 52.037 0.009 0.000 0.701 91 A CB -0.496 18.508 19.000 0.006 0.000 0.789 91 A HN 0.681 nan 8.150 nan 0.000 0.465 92 D N -1.572 118.828 120.400 0.000 0.000 2.360 92 D HA 0.248 4.888 4.640 -0.000 0.000 0.210 92 D C 1.245 177.541 176.300 -0.007 0.000 1.047 92 D CA 1.052 55.049 54.000 -0.004 0.000 0.854 92 D CB 0.423 41.217 40.800 -0.008 0.000 0.936 92 D HN 0.550 nan 8.370 nan 0.000 0.514 93 G N 0.585 109.381 108.800 -0.006 0.000 2.134 93 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.209 93 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.209 93 G C 0.095 174.971 174.900 -0.040 0.000 0.993 93 G CA -0.040 45.052 45.100 -0.014 0.000 0.669 93 G HN 0.222 nan 8.290 nan 0.000 0.519 94 V N 0.575 120.467 119.914 -0.036 0.000 2.459 94 V HA 0.829 4.949 4.120 -0.000 0.000 0.295 94 V C 0.446 176.505 176.094 -0.059 0.000 1.029 94 V CA -0.174 62.094 62.300 -0.052 0.000 0.874 94 V CB 1.761 33.559 31.823 -0.041 0.000 0.985 94 V HN 1.218 nan 8.190 nan 0.000 0.438 95 A N 4.266 127.032 122.820 -0.089 0.000 2.285 95 A HA 0.758 5.078 4.320 -0.000 0.000 0.310 95 A C -0.380 177.135 177.584 -0.115 0.000 1.266 95 A CA -0.491 51.485 52.037 -0.101 0.000 0.832 95 A CB 0.557 19.474 19.000 -0.137 0.000 1.163 95 A HN 0.828 nan 8.150 nan 0.000 0.499 96 E N 0.932 121.078 120.200 -0.089 0.000 2.210 96 E HA 0.607 4.957 4.350 -0.000 0.000 0.266 96 E C -1.558 174.992 176.600 -0.083 0.000 0.883 96 E CA -0.529 55.819 56.400 -0.087 0.000 0.761 96 E CB 2.418 32.082 29.700 -0.059 0.000 1.156 96 E HN 0.569 nan 8.360 nan 0.000 0.412 97 V N 2.305 122.162 119.914 -0.095 0.000 3.106 97 V HA 0.327 4.447 4.120 -0.000 0.000 0.280 97 V C -1.633 174.420 176.094 -0.068 0.000 1.525 97 V CA -0.367 61.887 62.300 -0.077 0.000 0.999 97 V CB 2.515 34.286 31.823 -0.087 0.000 1.186 97 V HN 0.665 nan 8.190 nan 0.000 0.448 98 T N 7.084 121.616 114.554 -0.037 0.000 2.770 98 T HA 0.695 5.045 4.350 -0.000 0.000 0.283 98 T C -0.478 174.222 174.700 -0.000 0.000 0.988 98 T CA -0.210 61.880 62.100 -0.017 0.000 0.957 98 T CB 0.798 69.661 68.868 -0.009 0.000 0.930 98 T HN 0.575 nan 8.240 nan 0.000 0.443 99 L N 2.733 123.968 121.223 0.020 0.000 2.322 99 L HA 0.843 5.183 4.340 -0.000 0.000 0.269 99 L C -0.560 176.336 176.870 0.043 0.000 1.012 99 L CA -1.281 53.584 54.840 0.041 0.000 0.815 99 L CB 1.745 43.851 42.059 0.079 0.000 1.295 99 L HN 0.265 nan 8.230 nan 0.000 0.438 100 V N 0.423 120.361 119.914 0.041 0.000 2.656 100 V HA 0.502 4.622 4.120 -0.000 0.000 0.307 100 V C -1.260 174.859 176.094 0.042 0.000 1.051 100 V CA -0.390 61.932 62.300 0.038 0.000 0.893 100 V CB 2.198 34.036 31.823 0.026 0.000 0.999 100 V HN 0.775 nan 8.190 nan 0.000 0.426 101 D N 1.903 122.329 120.400 0.044 0.000 2.661 101 D HA 0.432 5.072 4.640 -0.000 0.000 0.228 101 D C 0.368 176.693 176.300 0.041 0.000 1.210 101 D CA -0.461 53.566 54.000 0.045 0.000 0.826 101 D CB 1.954 42.789 40.800 0.059 0.000 1.542 101 D HN 0.316 nan 8.370 nan 0.000 0.447 102 N N 0.324 119.046 118.700 0.037 0.000 2.409 102 N HA -0.002 4.738 4.740 -0.000 0.000 0.174 102 N C 0.471 176.007 175.510 0.044 0.000 1.037 102 N CA 0.697 53.767 53.050 0.034 0.000 0.898 102 N CB 0.335 38.836 38.487 0.024 0.000 1.010 102 N HN 0.493 nan 8.380 nan 0.000 0.445 103 Q N 0.419 120.252 119.800 0.055 0.000 2.280 103 Q HA 0.239 4.579 4.340 -0.000 0.000 0.201 103 Q C 0.152 176.228 176.000 0.128 0.000 0.890 103 Q CA 0.092 55.939 55.803 0.073 0.000 0.947 103 Q CB 0.503 29.274 28.738 0.055 0.000 1.081 103 Q HN 0.407 nan 8.270 nan 0.000 0.502 104 I N -2.332 118.301 120.570 0.105 0.000 2.833 104 I HA 0.471 4.641 4.170 -0.000 0.000 0.286 104 I C -2.842 173.312 176.117 0.061 0.000 1.287 104 I CA -2.592 58.772 61.300 0.106 0.000 1.046 104 I CB 0.573 38.620 38.000 0.078 0.000 1.612 104 I HN -0.275 nan 8.210 nan 0.000 0.585 105 P HA 0.222 nan 4.420 nan 0.000 0.272 105 P C 0.385 177.696 177.300 0.018 0.000 1.240 105 P CA -0.218 62.907 63.100 0.042 0.000 0.791 105 P CB 1.143 32.874 31.700 0.051 0.000 0.978 106 L N -0.677 120.553 121.223 0.012 0.000 2.640 106 L HA 0.199 4.539 4.340 -0.000 0.000 0.230 106 L C 0.555 177.426 176.870 0.002 0.000 1.123 106 L CA 0.327 55.167 54.840 -0.001 0.000 0.900 106 L CB -0.317 41.742 42.059 0.000 0.000 1.146 106 L HN 0.494 nan 8.230 nan 0.000 0.484 107 T N -3.053 111.507 114.554 0.011 0.000 2.812 107 T HA 0.776 5.126 4.350 -0.000 0.000 0.294 107 T C 0.123 174.837 174.700 0.024 0.000 1.159 107 T CA -0.248 61.860 62.100 0.014 0.000 1.008 107 T CB 2.266 71.142 68.868 0.013 0.000 1.289 107 T HN 0.185 nan 8.240 nan 0.000 0.514 108 G N 0.991 109.806 108.800 0.024 0.000 2.725 108 G HA2 -0.041 3.918 3.960 -0.000 0.000 0.220 108 G HA3 -0.041 3.918 3.960 -0.000 0.000 0.220 108 G C -2.237 172.689 174.900 0.042 0.000 1.357 108 G CA -0.222 44.898 45.100 0.032 0.000 0.866 108 G HN 0.758 nan 8.290 nan 0.000 0.548 109 P HA 0.057 nan 4.420 nan 0.000 0.219 109 P C 1.149 178.513 177.300 0.107 0.000 1.150 109 P CA 1.219 64.357 63.100 0.064 0.000 0.814 109 P CB 0.017 31.748 31.700 0.053 0.000 0.787 110 N N -0.945 117.830 118.700 0.126 0.000 2.295 110 N HA 0.038 4.778 4.740 -0.000 0.000 0.221 110 N C 0.069 175.691 175.510 0.185 0.000 1.129 110 N CA 0.115 53.309 53.050 0.242 0.000 0.836 110 N CB -0.516 38.100 38.487 0.216 0.000 1.040 110 N HN 0.001 nan 8.380 nan 0.000 0.494 111 S N 0.255 115.997 115.700 0.070 0.000 2.558 111 S HA 0.031 4.501 4.470 -0.000 0.000 0.288 111 S C 1.353 175.870 174.600 -0.138 0.000 1.318 111 S CA -0.322 57.872 58.200 -0.011 0.000 1.056 111 S CB 0.548 63.742 63.200 -0.010 0.000 0.853 111 S HN 0.206 nan 8.310 nan 0.000 0.505 112 V N 3.526 123.335 119.914 -0.175 0.000 3.483 112 V HA 0.398 4.517 4.120 -0.000 0.000 0.301 112 V C 0.306 176.286 176.094 -0.190 0.000 1.389 112 V CA -0.302 61.811 62.300 -0.312 0.000 1.101 112 V CB -0.138 31.515 31.823 -0.282 0.000 0.971 112 V HN 0.555 nan 8.190 nan 0.000 0.434 113 V N 2.768 122.614 119.914 -0.113 0.000 2.585 113 V HA 0.541 4.661 4.120 -0.000 0.000 0.296 113 V C 1.712 177.761 176.094 -0.075 0.000 1.035 113 V CA 1.383 63.640 62.300 -0.072 0.000 1.084 113 V CB -0.098 31.701 31.823 -0.041 0.000 0.953 113 V HN 0.947 nan 8.190 nan 0.000 0.483 114 G N 4.200 112.965 108.800 -0.058 0.000 2.176 114 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.253 114 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.253 114 G C 0.378 175.250 174.900 -0.046 0.000 0.979 114 G CA 0.309 45.386 45.100 -0.038 0.000 0.641 114 G HN 0.628 nan 8.290 nan 0.000 0.530 115 R N 0.003 120.441 120.500 -0.102 0.000 2.603 115 R HA 0.827 5.167 4.340 -0.000 0.000 0.231 115 R C 0.230 176.487 176.300 -0.072 0.000 1.263 115 R CA -0.075 55.955 56.100 -0.117 0.000 1.102 115 R CB 0.741 30.871 30.300 -0.284 0.000 1.527 115 R HN 0.606 nan 8.270 nan 0.000 0.554 116 A N 0.794 123.581 122.820 -0.054 0.000 2.355 116 A HA 0.609 4.929 4.320 -0.000 0.000 0.324 116 A C -0.916 176.629 177.584 -0.066 0.000 1.117 116 A CA -0.712 51.298 52.037 -0.045 0.000 0.785 116 A CB 1.025 20.006 19.000 -0.031 0.000 1.254 116 A HN 0.455 nan 8.150 nan 0.000 0.453 117 L N 1.835 123.000 121.223 -0.096 0.000 2.307 117 L HA 0.628 4.968 4.340 -0.000 0.000 0.284 117 L C -0.953 175.805 176.870 -0.187 0.000 1.023 117 L CA -0.781 53.956 54.840 -0.172 0.000 0.810 117 L CB 1.885 43.855 42.059 -0.149 0.000 1.231 117 L HN 0.451 nan 8.230 nan 0.000 0.423 118 V N 3.812 123.566 119.914 -0.266 0.000 2.588 118 V HA 0.397 4.517 4.120 -0.000 0.000 0.304 118 V C -0.431 175.516 176.094 -0.245 0.000 1.042 118 V CA -0.757 61.351 62.300 -0.322 0.000 0.877 118 V CB 2.471 33.908 31.823 -0.644 0.000 0.996 118 V HN 0.441 nan 8.190 nan 0.000 0.425 119 V N 4.930 124.769 119.914 -0.126 0.000 2.427 119 V HA 0.560 4.680 4.120 -0.000 0.000 0.286 119 V C -0.282 175.756 176.094 -0.092 0.000 1.034 119 V CA -0.150 62.174 62.300 0.040 0.000 0.893 119 V CB 1.168 33.069 31.823 0.131 0.000 0.982 119 V HN 0.905 nan 8.190 nan 0.000 0.452 120 H N 3.687 122.853 119.070 0.161 0.000 2.559 120 H HA 0.329 4.885 4.556 -0.000 0.000 0.343 120 H C 0.359 175.839 175.328 0.254 0.000 1.209 120 H CA -0.251 55.907 56.048 0.183 0.000 1.287 120 H CB 2.029 31.918 29.762 0.213 0.000 1.650 120 H HN 0.788 nan 8.280 nan 0.000 0.567 121 E N 0.752 121.155 120.200 0.338 0.000 2.158 121 E HA 0.067 4.417 4.350 -0.000 0.000 0.191 121 E C -0.070 176.626 176.600 0.160 0.000 0.982 121 E CA 0.717 57.278 56.400 0.268 0.000 0.823 121 E CB 0.233 30.034 29.700 0.167 0.000 0.766 121 E HN 0.399 nan 8.360 nan 0.000 0.468 122 L N 0.140 121.428 121.223 0.109 0.000 2.271 122 L HA 0.423 4.763 4.340 -0.000 0.000 0.265 122 L C 0.278 177.132 176.870 -0.027 0.000 1.013 122 L CA -1.247 53.581 54.840 -0.020 0.000 0.820 122 L CB 1.180 43.238 42.059 -0.001 0.000 1.352 122 L HN -0.059 nan 8.230 nan 0.000 0.443 123 E N 1.010 121.172 120.200 -0.064 0.000 2.384 123 E HA -0.058 4.292 4.350 -0.000 0.000 0.266 123 E C -1.016 175.608 176.600 0.041 0.000 1.012 123 E CA -0.440 55.948 56.400 -0.019 0.000 0.901 123 E CB 0.821 30.505 29.700 -0.026 0.000 0.967 123 E HN 0.427 nan 8.360 nan 0.000 0.435 124 D N 3.079 123.537 120.400 0.098 0.000 2.348 124 D HA -0.038 4.602 4.640 -0.000 0.000 0.253 124 D C 0.169 176.553 176.300 0.141 0.000 1.161 124 D CA -0.352 53.748 54.000 0.167 0.000 0.876 124 D CB 1.021 42.009 40.800 0.314 0.000 1.160 124 D HN 0.494 nan 8.370 nan 0.000 0.459 125 D N 3.055 123.529 120.400 0.123 0.000 2.340 125 D HA -0.043 4.597 4.640 -0.000 0.000 0.220 125 D C 1.022 177.396 176.300 0.123 0.000 1.039 125 D CA -0.236 53.822 54.000 0.097 0.000 0.866 125 D CB -0.191 40.645 40.800 0.060 0.000 0.913 125 D HN 0.291 nan 8.370 nan 0.000 0.523 126 L N -1.014 120.329 121.223 0.201 0.000 4.696 126 L HA -0.152 4.188 4.340 -0.000 0.000 0.425 126 L C 1.661 178.558 176.870 0.044 0.000 1.115 126 L CA 0.958 55.852 54.840 0.091 0.000 0.996 126 L CB -1.852 40.231 42.059 0.039 0.000 2.077 126 L HN 0.482 nan 8.230 nan 0.000 0.792 127 G N -2.120 106.779 108.800 0.165 0.000 2.284 127 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.230 127 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.230 127 G C 0.801 175.733 174.900 0.055 0.000 1.021 127 G CA 0.199 45.360 45.100 0.102 0.000 0.619 127 G HN 0.314 nan 8.290 nan 0.000 0.510 128 K N 1.709 122.135 120.400 0.042 0.000 2.589 128 K HA 0.290 4.609 4.320 -0.000 0.000 0.204 128 K C 1.812 178.436 176.600 0.040 0.000 1.029 128 K CA 0.689 56.994 56.287 0.030 0.000 1.177 128 K CB 0.174 32.686 32.500 0.020 0.000 0.902 128 K HN 0.509 nan 8.250 nan 0.000 0.501 129 G N 0.745 109.579 108.800 0.056 0.000 2.939 129 G HA2 0.100 4.059 3.960 -0.000 0.000 0.210 129 G HA3 0.100 4.059 3.960 -0.000 0.000 0.210 129 G C 0.906 175.851 174.900 0.075 0.000 1.160 129 G CA 0.073 45.212 45.100 0.065 0.000 0.770 129 G HN 0.367 nan 8.290 nan 0.000 0.543 130 G N 0.153 108.991 108.800 0.063 0.000 2.421 130 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.300 130 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.300 130 G C 0.026 174.969 174.900 0.072 0.000 0.974 130 G CA 0.969 46.099 45.100 0.051 0.000 1.062 130 G HN 0.888 nan 8.290 nan 0.000 0.514 131 H N -1.831 117.238 119.070 -0.002 0.000 2.710 131 H HA 0.529 5.085 4.556 -0.000 0.000 0.361 131 H C 1.278 176.599 175.328 -0.013 0.000 1.175 131 H CA -0.237 55.807 56.048 -0.007 0.000 1.206 131 H CB 1.202 30.959 29.762 -0.009 0.000 1.750 131 H HN 0.106 nan 8.280 nan 0.000 0.553 132 E N 2.113 122.502 120.200 0.315 0.000 2.153 132 E HA -0.140 4.209 4.350 -0.000 0.000 0.194 132 E C 1.092 177.791 176.600 0.166 0.000 0.988 132 E CA 1.175 57.697 56.400 0.204 0.000 0.811 132 E CB 0.102 29.884 29.700 0.137 0.000 0.746 132 E HN 0.681 nan 8.360 nan 0.000 0.466 133 L N 0.189 121.519 121.223 0.178 0.000 2.492 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.223 133 L C 2.391 179.193 176.870 -0.114 0.000 1.132 133 L CA 0.065 54.855 54.840 -0.083 0.000 0.850 133 L CB 0.037 41.926 42.059 -0.282 0.000 0.966 133 L HN 0.056 nan 8.230 nan 0.000 0.454 134 S N 0.249 115.935 115.700 -0.024 0.000 2.400 134 S HA -0.101 4.369 4.470 -0.000 0.000 0.232 134 S C 1.740 176.352 174.600 0.020 0.000 1.025 134 S CA 1.203 59.403 58.200 0.001 0.000 0.993 134 S CB -0.089 63.151 63.200 0.067 0.000 0.808 134 S HN 0.370 nan 8.310 nan 0.000 0.478 135 L N 0.632 121.861 121.223 0.011 0.000 2.607 135 L HA 0.101 4.441 4.340 -0.000 0.000 0.228 135 L C 2.185 179.072 176.870 0.029 0.000 1.123 135 L CA 0.760 55.616 54.840 0.028 0.000 0.890 135 L CB -0.151 41.919 42.059 0.017 0.000 1.103 135 L HN 0.441 nan 8.230 nan 0.000 0.468 136 T N -5.823 108.701 114.554 -0.050 0.000 3.238 136 T HA -0.054 4.296 4.350 -0.000 0.000 0.242 136 T C 1.621 176.102 174.700 -0.364 0.000 0.980 136 T CA 0.808 62.853 62.100 -0.091 0.000 1.235 136 T CB -0.142 68.657 68.868 -0.116 0.000 1.069 136 T HN 0.120 nan 8.240 nan 0.000 0.407 137 T N -1.674 112.591 114.554 -0.481 0.000 3.023 137 T HA 0.470 4.820 4.350 -0.000 0.000 0.253 137 T C 1.903 176.157 174.700 -0.745 0.000 1.038 137 T CA 0.967 62.663 62.100 -0.674 0.000 0.962 137 T CB -0.224 68.395 68.868 -0.414 0.000 1.018 137 T HN 1.280 nan 8.240 nan 0.000 0.521 138 G N 2.458 110.802 108.800 -0.761 0.000 2.168 138 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.263 138 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.263 138 G C 0.297 175.082 174.900 -0.191 0.000 0.977 138 G CA 0.486 45.350 45.100 -0.393 0.000 0.659 138 G HN 1.037 nan 8.290 nan 0.000 0.533 139 N N -1.668 116.877 118.700 -0.258 0.000 2.738 139 N HA -0.163 4.577 4.740 -0.000 0.000 0.249 139 N C 1.173 176.601 175.510 -0.137 0.000 1.047 139 N CA 0.875 53.778 53.050 -0.245 0.000 0.707 139 N CB -1.113 37.178 38.487 -0.326 0.000 0.937 139 N HN 1.510 nan 8.380 nan 0.000 0.545 140 A N 0.613 123.358 122.820 -0.125 0.000 2.275 140 A HA 0.503 4.823 4.320 -0.000 0.000 0.212 140 A C 1.444 179.046 177.584 0.031 0.000 1.201 140 A CA 1.350 53.363 52.037 -0.040 0.000 0.843 140 A CB -0.126 18.835 19.000 -0.066 0.000 0.873 140 A HN 1.235 nan 8.150 nan 0.000 0.492 141 G N -1.117 107.686 108.800 0.006 0.000 2.645 141 G HA2 0.179 4.139 3.960 -0.000 0.000 0.239 141 G HA3 0.179 4.139 3.960 -0.000 0.000 0.239 141 G C 0.615 175.616 174.900 0.169 0.000 1.331 141 G CA -0.280 44.861 45.100 0.067 0.000 0.890 141 G HN 1.454 nan 8.290 nan 0.000 0.572 142 G N -0.740 108.153 108.800 0.154 0.000 2.716 142 G HA2 0.476 4.436 3.960 -0.000 0.000 0.251 142 G HA3 0.476 4.436 3.960 -0.000 0.000 0.251 142 G C 0.225 175.249 174.900 0.207 0.000 1.224 142 G CA 0.076 45.272 45.100 0.160 0.000 0.891 142 G HN 0.755 nan 8.290 nan 0.000 0.561 143 R N 0.356 120.918 120.500 0.103 0.000 2.246 143 R HA 0.309 4.649 4.340 -0.000 0.000 0.332 143 R C 0.984 177.260 176.300 -0.040 0.000 0.974 143 R CA -0.528 55.553 56.100 -0.031 0.000 0.837 143 R CB 1.413 31.657 30.300 -0.093 0.000 1.145 143 R HN 0.392 nan 8.270 nan 0.000 0.467 144 L N 1.459 122.653 121.223 -0.048 0.000 2.209 144 L HA 0.237 4.577 4.340 -0.000 0.000 0.207 144 L C 0.655 177.496 176.870 -0.048 0.000 1.094 144 L CA 0.574 55.400 54.840 -0.025 0.000 0.790 144 L CB 0.172 42.226 42.059 -0.008 0.000 0.932 144 L HN 0.675 nan 8.230 nan 0.000 0.447 145 A N -1.296 121.476 122.820 -0.080 0.000 2.599 145 A HA 0.570 4.890 4.320 -0.000 0.000 0.294 145 A C -1.259 176.269 177.584 -0.095 0.000 1.055 145 A CA -0.614 51.382 52.037 -0.069 0.000 0.683 145 A CB 0.861 19.833 19.000 -0.047 0.000 1.278 145 A HN 0.189 nan 8.150 nan 0.000 0.412 146 c N -0.762 117.791 118.600 -0.079 0.000 3.318 146 c HA 1.068 5.638 4.570 -0.000 0.000 0.322 146 c C 0.131 174.189 174.090 -0.053 0.000 1.398 146 c CA -0.151 56.123 56.329 -0.091 0.000 1.339 146 c CB 1.230 43.657 42.510 -0.139 0.000 1.668 146 c HN 2.481 nan 8.230 nan 0.000 0.462 147 G N -0.117 108.654 108.800 -0.047 0.000 2.703 147 G HA2 0.619 4.579 3.960 -0.000 0.000 0.294 147 G HA3 0.619 4.579 3.960 -0.000 0.000 0.294 147 G C -1.470 173.413 174.900 -0.029 0.000 1.451 147 G CA -0.515 44.568 45.100 -0.029 0.000 0.869 147 G HN 1.228 nan 8.290 nan 0.000 0.516 148 V N 0.681 120.583 119.914 -0.021 0.000 2.614 148 V HA 0.230 4.350 4.120 -0.000 0.000 0.291 148 V C 0.703 176.784 176.094 -0.022 0.000 1.049 148 V CA -0.540 61.748 62.300 -0.020 0.000 1.038 148 V CB 1.522 33.338 31.823 -0.012 0.000 0.980 148 V HN 0.512 nan 8.190 nan 0.000 0.481 149 V N 4.965 124.860 119.914 -0.032 0.000 2.397 149 V HA 0.461 4.581 4.120 -0.000 0.000 0.262 149 V C 0.917 176.996 176.094 -0.025 0.000 1.047 149 V CA 0.487 62.769 62.300 -0.031 0.000 1.003 149 V CB 0.408 32.201 31.823 -0.051 0.000 1.037 149 V HN 1.043 nan 8.190 nan 0.000 0.480 150 G N 4.430 113.220 108.800 -0.015 0.000 2.511 150 G HA2 0.692 4.652 3.960 -0.000 0.000 0.318 150 G HA3 0.692 4.652 3.960 -0.000 0.000 0.318 150 G C -0.744 174.150 174.900 -0.009 0.000 1.210 150 G CA -1.040 44.052 45.100 -0.012 0.000 0.969 150 G HN 0.585 nan 8.290 nan 0.000 0.484 151 L N 0.705 121.924 121.223 -0.008 0.000 2.439 151 L HA 0.460 4.800 4.340 -0.000 0.000 0.269 151 L C 0.681 177.549 176.870 -0.003 0.000 1.179 151 L CA -0.199 54.638 54.840 -0.005 0.000 0.828 151 L CB 0.963 43.019 42.059 -0.005 0.000 1.106 151 L HN 0.628 nan 8.230 nan 0.000 0.467 152 T N -0.564 113.989 114.554 -0.002 0.000 2.865 152 T HA 0.675 5.025 4.350 -0.000 0.000 0.294 152 T C -2.506 172.194 174.700 -0.000 0.000 1.119 152 T CA -1.356 60.743 62.100 -0.001 0.000 1.007 152 T CB 1.591 70.458 68.868 -0.000 0.000 1.225 152 T HN 0.314 nan 8.240 nan 0.000 0.515 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.000 0.000 0.800 153 P CB 0.000 31.700 31.700 -0.000 0.000 0.726