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 3e7n_1_N DATA FIRST_RESID -1 DATA SEQUENCE NAXKKGTVLN SEISSVISRL GHTDTLVVCD AGLPIPNSTA RIDXALTQGV DATA SEQUENCE PSFXQVVDVV TREXQVEAAI LATEIKQQNP QLHETLLTHL EQLQQHQGNT DATA SEQUENCE IKISYTTHEQ FKKLTADSQA VIRSGECSPY ANVILCAGVT 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.509 175.510 -0.001 0.000 1.280 -1 N CA 0.000 53.049 53.050 -0.001 0.000 0.885 -1 N CB 0.000 38.486 38.487 -0.002 0.000 1.341 3 K N 1.654 122.054 120.400 -0.000 0.000 2.355 3 K HA 0.494 4.814 4.320 0.000 0.000 0.270 3 K C 0.467 177.067 176.600 0.000 0.000 1.003 3 K CA 1.225 57.512 56.287 0.000 0.000 0.957 3 K CB 1.003 33.503 32.500 0.001 0.000 0.939 3 K HN 0.880 nan 8.250 nan 0.000 0.482 4 G N 0.177 108.977 108.800 0.000 0.000 2.447 4 G HA2 -0.217 3.743 3.960 0.000 0.000 0.220 4 G HA3 -0.217 3.743 3.960 0.000 0.000 0.220 4 G C 0.268 175.166 174.900 -0.003 0.000 1.261 4 G CA -0.160 44.939 45.100 -0.000 0.000 1.000 4 G HN 0.613 nan 8.290 nan 0.000 0.515 5 T N -3.232 111.319 114.554 -0.004 0.000 3.058 5 T HA 0.451 4.801 4.350 0.000 0.000 0.278 5 T C 0.586 175.280 174.700 -0.010 0.000 0.974 5 T CA 0.948 63.043 62.100 -0.008 0.000 0.893 5 T CB 0.583 69.445 68.868 -0.010 0.000 1.138 5 T HN 1.234 nan 8.240 nan 0.000 0.529 6 V N 3.462 123.371 119.914 -0.008 0.000 2.299 6 V HA 0.357 4.477 4.120 0.000 0.000 0.255 6 V C 1.134 177.223 176.094 -0.008 0.000 1.100 6 V CA -0.221 62.073 62.300 -0.010 0.000 0.938 6 V CB 0.104 31.922 31.823 -0.008 0.000 1.139 6 V HN 0.480 nan 8.190 nan 0.000 0.490 7 L N 2.266 123.484 121.223 -0.009 0.000 2.354 7 L HA 0.156 4.496 4.340 0.000 0.000 0.212 7 L C 1.482 178.348 176.870 -0.006 0.000 1.091 7 L CA 0.322 55.158 54.840 -0.007 0.000 0.828 7 L CB -0.051 42.004 42.059 -0.007 0.000 0.973 7 L HN 0.626 nan 8.230 nan 0.000 0.461 8 N N 0.703 119.398 118.700 -0.007 0.000 2.454 8 N HA -0.072 4.668 4.740 0.000 0.000 0.260 8 N C 1.164 176.672 175.510 -0.005 0.000 1.218 8 N CA 0.379 53.426 53.050 -0.006 0.000 0.904 8 N CB 1.338 39.821 38.487 -0.007 0.000 1.065 8 N HN 0.093 nan 8.380 nan 0.000 0.462 9 S N 3.340 119.039 115.700 -0.003 0.000 2.368 9 S HA -0.092 4.378 4.470 0.000 0.000 0.224 9 S C 1.273 175.872 174.600 -0.002 0.000 1.029 9 S CA 0.621 58.819 58.200 -0.002 0.000 0.988 9 S CB -0.027 63.172 63.200 -0.002 0.000 0.838 9 S HN 0.606 nan 8.310 nan 0.000 0.462 10 E N 1.599 121.797 120.200 -0.002 0.000 2.072 10 E HA 0.066 4.416 4.350 0.000 0.000 0.191 10 E C 2.155 178.754 176.600 -0.003 0.000 0.985 10 E CA 0.833 57.231 56.400 -0.002 0.000 0.801 10 E CB -0.452 29.247 29.700 -0.001 0.000 0.750 10 E HN 0.606 nan 8.360 nan 0.000 0.452 11 I N 0.950 121.517 120.570 -0.004 0.000 2.179 11 I HA -0.242 3.928 4.170 0.000 0.000 0.242 11 I C 2.380 178.494 176.117 -0.005 0.000 1.088 11 I CA 0.838 62.135 61.300 -0.006 0.000 1.357 11 I CB -0.291 37.703 38.000 -0.009 0.000 1.051 11 I HN -0.043 nan 8.210 nan 0.000 0.409 12 S N 0.155 115.853 115.700 -0.004 0.000 2.359 12 S HA -0.236 4.234 4.470 0.000 0.000 0.224 12 S C 2.204 176.803 174.600 -0.002 0.000 1.035 12 S CA 1.934 60.132 58.200 -0.003 0.000 1.018 12 S CB -0.348 62.850 63.200 -0.003 0.000 0.876 12 S HN 0.470 nan 8.310 nan 0.000 0.448 13 S N 0.468 116.167 115.700 -0.002 0.000 2.348 13 S HA -0.085 4.385 4.470 0.000 0.000 0.221 13 S C 1.938 176.538 174.600 -0.001 0.000 1.033 13 S CA 1.408 59.607 58.200 -0.001 0.000 1.010 13 S CB -0.516 62.683 63.200 -0.001 0.000 0.891 13 S HN 0.301 nan 8.310 nan 0.000 0.442 14 V N 1.477 121.390 119.914 -0.002 0.000 2.427 14 V HA -0.050 4.070 4.120 0.000 0.000 0.248 14 V C 2.115 178.208 176.094 -0.001 0.000 1.051 14 V CA 1.806 64.105 62.300 -0.002 0.000 1.048 14 V CB -0.422 31.399 31.823 -0.003 0.000 0.666 14 V HN 0.578 nan 8.190 nan 0.000 0.456 15 I N 0.662 121.231 120.570 -0.001 0.000 2.286 15 I HA -0.187 3.983 4.170 0.000 0.000 0.248 15 I C 2.500 178.619 176.117 0.002 0.000 1.115 15 I CA 1.766 63.067 61.300 0.000 0.000 1.392 15 I CB -0.383 37.616 38.000 -0.001 0.000 1.065 15 I HN 0.516 nan 8.210 nan 0.000 0.418 16 S N 0.708 116.409 115.700 0.001 0.000 2.515 16 S HA -0.059 4.411 4.470 0.000 0.000 0.231 16 S C 1.754 176.356 174.600 0.003 0.000 0.987 16 S CA 0.415 58.617 58.200 0.002 0.000 0.936 16 S CB -0.261 62.940 63.200 0.001 0.000 0.766 16 S HN 0.459 nan 8.310 nan 0.000 0.528 17 R N 0.007 120.509 120.500 0.003 0.000 2.397 17 R HA 0.431 4.771 4.340 0.000 0.000 0.241 17 R C -0.286 176.017 176.300 0.005 0.000 0.914 17 R CA -0.242 55.860 56.100 0.003 0.000 1.071 17 R CB 0.043 30.343 30.300 0.000 0.000 1.116 17 R HN 0.340 nan 8.270 nan 0.000 0.524 18 L N 1.055 122.282 121.223 0.006 0.000 2.453 18 L HA 0.198 4.538 4.340 0.000 0.000 0.272 18 L C 0.878 177.759 176.870 0.020 0.000 1.182 18 L CA -0.106 54.740 54.840 0.010 0.000 0.858 18 L CB 0.813 42.879 42.059 0.011 0.000 1.120 18 L HN 0.129 nan 8.230 nan 0.000 0.474 19 G N 0.431 109.245 108.800 0.024 0.000 2.644 19 G HA2 0.221 4.181 3.960 0.000 0.000 0.307 19 G HA3 0.221 4.181 3.960 0.000 0.000 0.307 19 G C -1.063 173.886 174.900 0.083 0.000 1.250 19 G CA -0.560 44.569 45.100 0.048 0.000 0.996 19 G HN 0.691 nan 8.290 nan 0.000 0.489 20 H N -0.420 118.646 119.070 -0.008 0.000 3.125 20 H HA 0.074 4.630 4.556 -0.000 0.000 0.310 20 H C 1.529 176.851 175.328 -0.010 0.000 0.980 20 H CA 1.808 57.851 56.048 -0.008 0.000 1.422 20 H CB 0.463 30.221 29.762 -0.007 0.000 1.432 20 H HN 1.017 nan 8.280 nan 0.000 0.577 21 T N 0.916 115.316 114.554 -0.258 0.000 6.424 21 T HA -0.226 4.124 4.350 0.000 0.000 0.279 21 T C 0.053 174.682 174.700 -0.119 0.000 2.176 21 T CA 0.957 62.894 62.100 -0.272 0.000 3.628 21 T CB -1.617 67.019 68.868 -0.387 0.000 1.165 21 T HN 0.679 nan 8.240 nan 0.000 1.080 22 D N 2.846 123.207 120.400 -0.065 0.000 2.449 22 D HA 0.464 5.104 4.640 0.000 0.000 0.236 22 D C 0.975 177.253 176.300 -0.037 0.000 1.149 22 D CA 1.423 55.398 54.000 -0.042 0.000 0.878 22 D CB 1.416 42.205 40.800 -0.018 0.000 1.198 22 D HN 0.860 nan 8.370 nan 0.000 0.446 23 T N -1.033 113.496 114.554 -0.042 0.000 2.924 23 T HA 0.646 4.996 4.350 0.000 0.000 0.291 23 T C -0.767 173.913 174.700 -0.032 0.000 1.045 23 T CA -0.946 61.129 62.100 -0.041 0.000 1.015 23 T CB 1.525 70.354 68.868 -0.064 0.000 1.103 23 T HN 0.122 nan 8.240 nan 0.000 0.496 24 L N 2.306 123.515 121.223 -0.024 0.000 2.436 24 L HA 0.701 5.041 4.340 0.000 0.000 0.268 24 L C -1.074 175.794 176.870 -0.003 0.000 0.974 24 L CA -0.740 54.092 54.840 -0.013 0.000 0.826 24 L CB 2.214 44.269 42.059 -0.006 0.000 1.291 24 L HN 0.752 nan 8.230 nan 0.000 0.406 25 V N 4.874 124.792 119.914 0.007 0.000 2.472 25 V HA 0.601 4.721 4.120 0.000 0.000 0.290 25 V C -0.421 175.717 176.094 0.074 0.000 1.037 25 V CA -0.796 61.532 62.300 0.048 0.000 0.908 25 V CB 1.780 33.628 31.823 0.041 0.000 0.985 25 V HN 0.463 nan 8.190 nan 0.000 0.454 26 V N 4.080 124.064 119.914 0.116 0.000 2.384 26 V HA 0.540 4.660 4.120 0.000 0.000 0.287 26 V C 0.132 176.393 176.094 0.279 0.000 1.020 26 V CA -0.449 61.906 62.300 0.091 0.000 0.850 26 V CB 1.220 32.977 31.823 -0.109 0.000 0.987 26 V HN 1.171 nan 8.190 nan 0.000 0.436 27 C N 2.452 121.905 119.300 0.254 0.000 2.973 27 C HA 0.954 5.414 4.460 0.000 0.000 0.329 27 C C -0.060 175.088 174.990 0.263 0.000 1.327 27 C CA -0.743 58.456 59.018 0.301 0.000 1.632 27 C CB 1.566 29.445 27.740 0.231 0.000 2.098 27 C HN 0.898 nan 8.230 nan 0.000 0.469 28 D N 0.596 121.104 120.400 0.180 0.000 2.451 28 D HA 0.495 5.135 4.640 0.000 0.000 0.259 28 D C 1.045 177.384 176.300 0.065 0.000 1.201 28 D CA -0.087 53.975 54.000 0.103 0.000 1.028 28 D CB 0.858 41.657 40.800 -0.002 0.000 1.095 28 D HN 0.882 nan 8.370 nan 0.000 0.539 29 A N -0.696 122.144 122.820 0.034 0.000 2.172 29 A HA 0.184 4.504 4.320 0.000 0.000 0.216 29 A C 1.803 179.394 177.584 0.012 0.000 1.154 29 A CA 1.250 53.302 52.037 0.024 0.000 0.701 29 A CB -0.981 18.027 19.000 0.013 0.000 0.789 29 A HN 0.663 nan 8.150 nan 0.000 0.465 30 G N -1.505 107.293 108.800 -0.002 0.000 3.192 30 G HA2 0.390 4.350 3.960 0.000 0.000 0.239 30 G HA3 0.390 4.350 3.960 0.000 0.000 0.239 30 G C 0.232 175.142 174.900 0.016 0.000 1.084 30 G CA -0.232 44.862 45.100 -0.010 0.000 0.784 30 G HN 0.338 nan 8.290 nan 0.000 0.540 31 L N 3.045 124.296 121.223 0.047 0.000 2.410 31 L HA 0.354 4.694 4.340 0.000 0.000 0.273 31 L C -1.603 175.316 176.870 0.080 0.000 1.152 31 L CA -1.515 53.382 54.840 0.096 0.000 0.855 31 L CB 0.539 42.691 42.059 0.154 0.000 1.129 31 L HN -0.057 nan 8.230 nan 0.000 0.463 32 P HA 0.211 nan 4.420 nan 0.000 0.275 32 P C -1.021 176.313 177.300 0.057 0.000 1.228 32 P CA -0.041 63.092 63.100 0.055 0.000 0.786 32 P CB 0.876 32.604 31.700 0.046 0.000 0.927 33 I N 3.824 124.418 120.570 0.040 0.000 2.382 33 I HA 0.264 4.434 4.170 0.000 0.000 0.285 33 I C -2.024 174.105 176.117 0.019 0.000 1.007 33 I CA -2.374 58.946 61.300 0.034 0.000 1.142 33 I CB 1.527 39.546 38.000 0.033 0.000 1.289 33 I HN 0.185 nan 8.210 nan 0.000 0.453 34 P HA 0.129 nan 4.420 nan 0.000 0.272 34 P C 0.089 177.390 177.300 0.001 0.000 1.223 34 P CA -0.320 62.781 63.100 0.003 0.000 0.784 34 P CB 0.424 32.120 31.700 -0.007 0.000 0.923 35 N N -0.517 118.184 118.700 0.000 0.000 2.515 35 N HA -0.114 4.626 4.740 0.000 0.000 0.185 35 N C 0.854 176.362 175.510 -0.004 0.000 1.109 35 N CA 0.685 53.735 53.050 -0.000 0.000 0.903 35 N CB -0.981 37.507 38.487 0.000 0.000 0.969 35 N HN 0.333 nan 8.380 nan 0.000 0.450 36 S N -2.532 113.163 115.700 -0.007 0.000 2.607 36 S HA 0.083 4.553 4.470 0.000 0.000 0.224 36 S C 0.483 175.076 174.600 -0.012 0.000 0.969 36 S CA -0.270 57.924 58.200 -0.010 0.000 0.927 36 S CB -0.336 62.855 63.200 -0.014 0.000 0.772 36 S HN 0.228 nan 8.310 nan 0.000 0.533 37 T N 1.301 115.850 114.554 -0.009 0.000 2.909 37 T HA 0.671 5.021 4.350 0.000 0.000 0.299 37 T C -0.596 174.101 174.700 -0.004 0.000 1.073 37 T CA -0.399 61.695 62.100 -0.010 0.000 0.999 37 T CB 1.598 70.457 68.868 -0.014 0.000 1.098 37 T HN 0.408 nan 8.240 nan 0.000 0.477 38 A N 3.136 125.954 122.820 -0.004 0.000 2.462 38 A HA 0.555 4.875 4.320 0.000 0.000 0.243 38 A C 0.309 177.895 177.584 0.004 0.000 1.076 38 A CA -0.164 51.873 52.037 -0.000 0.000 0.773 38 A CB 0.186 19.185 19.000 -0.001 0.000 1.010 38 A HN 0.747 nan 8.150 nan 0.000 0.493 39 R N 2.729 123.233 120.500 0.006 0.000 2.246 39 R HA 0.514 4.854 4.340 0.000 0.000 0.332 39 R C -1.459 174.847 176.300 0.010 0.000 0.974 39 R CA -0.304 55.803 56.100 0.011 0.000 0.837 39 R CB 0.379 30.686 30.300 0.012 0.000 1.145 39 R HN 0.717 nan 8.270 nan 0.000 0.467 40 I N 4.274 124.851 120.570 0.012 0.000 2.371 40 I HA 0.154 4.324 4.170 0.000 0.000 0.282 40 I C 0.010 176.135 176.117 0.013 0.000 1.031 40 I CA -0.564 60.741 61.300 0.009 0.000 1.180 40 I CB 1.219 39.223 38.000 0.006 0.000 1.336 40 I HN 0.531 nan 8.210 nan 0.000 0.467 44 L N 2.226 123.455 121.223 0.011 0.000 2.262 44 L HA 0.561 4.901 4.340 0.000 0.000 0.197 44 L C 0.889 177.764 176.870 0.007 0.000 1.073 44 L CA 2.504 57.348 54.840 0.008 0.000 0.800 44 L CB 0.345 42.407 42.059 0.006 0.000 0.987 44 L HN 1.077 nan 8.230 nan 0.000 0.470 45 T N -2.522 112.037 114.554 0.008 0.000 2.693 45 T HA 0.282 4.632 4.350 0.000 0.000 0.304 45 T C -1.585 173.120 174.700 0.009 0.000 1.471 45 T CA -0.658 61.447 62.100 0.007 0.000 0.993 45 T CB 0.893 69.764 68.868 0.005 0.000 1.554 45 T HN 0.008 nan 8.240 nan 0.000 0.496 46 Q N 0.974 120.778 119.800 0.006 0.000 2.339 46 Q HA 0.394 4.734 4.340 0.000 0.000 0.308 46 Q C 1.376 177.382 176.000 0.010 0.000 1.097 46 Q CA 2.026 57.833 55.803 0.006 0.000 1.007 46 Q CB -0.246 28.493 28.738 0.001 0.000 1.051 46 Q HN 1.237 nan 8.270 nan 0.000 0.381 47 G N 1.390 110.200 108.800 0.016 0.000 2.184 47 G HA2 -0.245 3.715 3.960 0.000 0.000 0.264 47 G HA3 -0.245 3.715 3.960 0.000 0.000 0.264 47 G C -0.183 174.729 174.900 0.022 0.000 0.975 47 G CA 0.113 45.226 45.100 0.021 0.000 0.642 47 G HN 0.528 nan 8.290 nan 0.000 0.536 48 V N 1.991 121.916 119.914 0.018 0.000 2.447 48 V HA 0.533 4.653 4.120 0.000 0.000 0.292 48 V C -1.942 174.160 176.094 0.014 0.000 1.021 48 V CA -1.507 60.801 62.300 0.013 0.000 0.850 48 V CB 2.317 34.145 31.823 0.008 0.000 1.005 48 V HN 0.179 nan 8.190 nan 0.000 0.426 49 P HA 0.283 nan 4.420 nan 0.000 0.279 49 P C -0.021 177.295 177.300 0.027 0.000 1.252 49 P CA -0.121 62.985 63.100 0.010 0.000 0.811 49 P CB 1.323 33.022 31.700 -0.003 0.000 1.035 50 S N 2.001 117.719 115.700 0.030 0.000 2.600 50 S HA 0.240 4.710 4.470 0.000 0.000 0.265 50 S C 0.365 175.022 174.600 0.094 0.000 1.325 50 S CA -0.572 57.670 58.200 0.069 0.000 1.002 50 S CB -0.126 63.111 63.200 0.061 0.000 0.921 50 S HN 0.402 nan 8.310 nan 0.000 0.554 54 V N 0.764 120.591 119.914 -0.146 0.000 2.323 54 V HA -0.174 3.946 4.120 0.000 0.000 0.244 54 V C 2.074 178.055 176.094 -0.189 0.000 1.041 54 V CA 1.919 64.130 62.300 -0.148 0.000 1.025 54 V CB -0.351 31.389 31.823 -0.137 0.000 0.656 54 V HN 0.144 nan 8.190 nan 0.000 0.451 55 V N 0.712 120.436 119.914 -0.317 0.000 2.287 55 V HA -0.323 3.797 4.120 0.000 0.000 0.248 55 V C 2.437 178.479 176.094 -0.086 0.000 1.053 55 V CA 2.525 64.675 62.300 -0.251 0.000 1.027 55 V CB -0.691 30.921 31.823 -0.351 0.000 0.646 55 V HN 0.652 nan 8.190 nan 0.000 0.447 56 D N -0.008 120.291 120.400 -0.169 0.000 2.092 56 D HA -0.152 4.488 4.640 0.000 0.000 0.193 56 D C 2.047 178.321 176.300 -0.044 0.000 0.994 56 D CA 1.765 55.671 54.000 -0.156 0.000 0.828 56 D CB -0.230 40.388 40.800 -0.303 0.000 0.963 56 D HN 0.231 nan 8.370 nan 0.000 0.450 57 V N 0.015 119.889 119.914 -0.067 0.000 2.295 57 V HA -0.202 3.918 4.120 0.000 0.000 0.246 57 V C 2.771 178.850 176.094 -0.024 0.000 1.049 57 V CA 1.308 63.583 62.300 -0.041 0.000 1.024 57 V CB -0.433 31.363 31.823 -0.046 0.000 0.648 57 V HN 0.123 nan 8.190 nan 0.000 0.447 58 V N 1.088 120.983 119.914 -0.031 0.000 2.282 58 V HA -0.290 3.830 4.120 0.000 0.000 0.249 58 V C 2.712 178.805 176.094 -0.002 0.000 1.057 58 V CA 2.683 64.971 62.300 -0.020 0.000 1.032 58 V CB -1.240 30.564 31.823 -0.031 0.000 0.645 58 V HN 0.834 nan 8.190 nan 0.000 0.447 59 T N -2.001 112.564 114.554 0.019 0.000 3.113 59 T HA -0.102 4.248 4.350 0.000 0.000 0.263 59 T C 1.773 176.484 174.700 0.018 0.000 1.143 59 T CA 0.691 62.807 62.100 0.027 0.000 1.090 59 T CB -0.362 68.539 68.868 0.056 0.000 0.922 59 T HN 0.445 nan 8.240 nan 0.000 0.521 60 R N 0.718 121.227 120.500 0.015 0.000 2.148 60 R HA 0.185 4.525 4.340 0.000 0.000 0.227 60 R C 1.305 177.607 176.300 0.004 0.000 1.103 60 R CA 0.780 56.883 56.100 0.005 0.000 0.983 60 R CB 0.057 30.357 30.300 -0.001 0.000 0.874 60 R HN 0.581 nan 8.270 nan 0.000 0.451 64 V N 2.702 122.620 119.914 0.007 0.000 2.398 64 V HA 0.270 4.390 4.120 0.000 0.000 0.286 64 V C 1.205 177.307 176.094 0.014 0.000 1.026 64 V CA -0.076 62.230 62.300 0.010 0.000 0.868 64 V CB 1.668 33.487 31.823 -0.006 0.000 0.982 64 V HN 0.832 nan 8.190 nan 0.000 0.443 65 E N 4.034 124.253 120.200 0.031 0.000 2.447 65 E HA 0.567 4.917 4.350 0.000 0.000 0.204 65 E C 0.398 177.014 176.600 0.027 0.000 0.977 65 E CA 0.453 56.875 56.400 0.037 0.000 0.950 65 E CB 1.032 30.780 29.700 0.079 0.000 0.975 65 E HN 0.705 nan 8.360 nan 0.000 0.496 66 A N 0.399 123.230 122.820 0.018 0.000 2.612 66 A HA 0.781 5.101 4.320 0.000 0.000 0.293 66 A C -1.595 175.991 177.584 0.004 0.000 1.075 66 A CA -0.390 51.651 52.037 0.008 0.000 0.680 66 A CB 1.751 20.755 19.000 0.005 0.000 1.279 66 A HN 0.323 nan 8.150 nan 0.000 0.411 67 A N 0.790 123.608 122.820 -0.003 0.000 2.422 67 A HA 0.788 5.108 4.320 0.000 0.000 0.302 67 A C -1.050 176.522 177.584 -0.019 0.000 1.041 67 A CA -0.327 51.715 52.037 0.009 0.000 0.708 67 A CB 0.819 19.835 19.000 0.027 0.000 1.257 67 A HN 0.831 nan 8.150 nan 0.000 0.414 68 I N 2.343 122.926 120.570 0.022 0.000 2.474 68 I HA 0.524 4.694 4.170 0.000 0.000 0.294 68 I C -0.714 175.517 176.117 0.191 0.000 1.005 68 I CA -0.501 60.817 61.300 0.029 0.000 1.113 68 I CB 1.739 39.752 38.000 0.021 0.000 1.289 68 I HN 0.521 nan 8.210 nan 0.000 0.436 69 L N 4.037 125.298 121.223 0.064 0.000 2.350 69 L HA 0.706 5.046 4.340 0.000 0.000 0.260 69 L C -0.064 176.880 176.870 0.123 0.000 1.015 69 L CA -0.944 53.949 54.840 0.089 0.000 0.821 69 L CB 2.142 44.142 42.059 -0.098 0.000 1.370 69 L HN 0.635 nan 8.230 nan 0.000 0.416 70 A N 0.197 122.977 122.820 -0.067 0.000 2.401 70 A HA 0.360 4.680 4.320 0.000 0.000 0.259 70 A C 1.030 178.617 177.584 0.004 0.000 1.103 70 A CA -0.160 51.853 52.037 -0.040 0.000 0.789 70 A CB 0.520 19.415 19.000 -0.175 0.000 1.035 70 A HN 0.856 nan 8.150 nan 0.000 0.491 71 T N 1.867 116.437 114.554 0.028 0.000 2.737 71 T HA -0.168 4.182 4.350 0.000 0.000 0.269 71 T C 1.454 175.998 174.700 -0.260 0.000 1.040 71 T CA 2.326 64.382 62.100 -0.073 0.000 1.142 71 T CB -0.239 68.573 68.868 -0.093 0.000 0.861 71 T HN 0.810 nan 8.240 nan 0.000 0.456 72 E N 0.557 120.508 120.200 -0.414 0.000 2.267 72 E HA -0.017 4.333 4.350 0.000 0.000 0.197 72 E C 1.901 178.161 176.600 -0.565 0.000 0.998 72 E CA 0.324 56.320 56.400 -0.675 0.000 0.830 72 E CB -0.433 28.391 29.700 -1.460 0.000 0.751 72 E HN 0.502 nan 8.360 nan 0.000 0.491 73 I N 0.602 120.920 120.570 -0.420 0.000 2.361 73 I HA -0.341 3.829 4.170 0.000 0.000 0.251 73 I C 1.619 177.564 176.117 -0.287 0.000 1.133 73 I CA 1.230 62.371 61.300 -0.265 0.000 1.413 73 I CB 0.074 37.951 38.000 -0.205 0.000 1.073 73 I HN 0.080 nan 8.210 nan 0.000 0.424 74 K N 0.084 120.251 120.400 -0.389 0.000 2.009 74 K HA -0.225 4.095 4.320 0.000 0.000 0.210 74 K C 2.104 178.606 176.600 -0.163 0.000 1.049 74 K CA 1.460 57.535 56.287 -0.353 0.000 0.929 74 K CB -0.155 32.126 32.500 -0.365 0.000 0.714 74 K HN 0.383 nan 8.250 nan 0.000 0.440 75 Q N 0.324 120.025 119.800 -0.166 0.000 2.163 75 Q HA -0.072 4.268 4.340 0.000 0.000 0.198 75 Q C 1.747 177.702 176.000 -0.074 0.000 0.954 75 Q CA 1.318 57.058 55.803 -0.106 0.000 0.851 75 Q CB 0.255 28.925 28.738 -0.112 0.000 0.928 75 Q HN 0.435 nan 8.270 nan 0.000 0.459 76 Q N -0.277 119.471 119.800 -0.086 0.000 2.319 76 Q HA 0.076 4.416 4.340 0.000 0.000 0.209 76 Q C 0.193 176.194 176.000 0.002 0.000 0.884 76 Q CA 0.009 55.800 55.803 -0.020 0.000 0.938 76 Q CB 0.674 29.435 28.738 0.039 0.000 1.098 76 Q HN 0.031 nan 8.270 nan 0.000 0.517 77 N N -0.152 118.536 118.700 -0.019 0.000 2.639 77 N HA 0.100 4.840 4.740 0.000 0.000 0.265 77 N C -2.361 173.162 175.510 0.023 0.000 1.689 77 N CA -1.281 51.764 53.050 -0.007 0.000 0.813 77 N CB 0.891 39.362 38.487 -0.026 0.000 1.353 77 N HN -0.089 nan 8.380 nan 0.000 0.510 78 P HA -0.164 nan 4.420 nan 0.000 0.217 78 P C 1.269 178.626 177.300 0.096 0.000 1.150 78 P CA 1.062 64.216 63.100 0.089 0.000 0.832 78 P CB 0.682 32.414 31.700 0.052 0.000 0.787 79 Q N -0.462 119.370 119.800 0.053 0.000 2.084 79 Q HA -0.142 4.198 4.340 0.000 0.000 0.202 79 Q C 2.291 178.324 176.000 0.055 0.000 0.978 79 Q CA 1.180 57.009 55.803 0.043 0.000 0.844 79 Q CB -0.704 28.049 28.738 0.026 0.000 0.898 79 Q HN 0.099 nan 8.270 nan 0.000 0.426 80 L N -0.242 121.012 121.223 0.052 0.000 2.056 80 L HA -0.195 4.145 4.340 0.000 0.000 0.207 80 L C 2.416 179.355 176.870 0.115 0.000 1.078 80 L CA 1.853 56.725 54.840 0.055 0.000 0.749 80 L CB -0.502 41.539 42.059 -0.030 0.000 0.901 80 L HN 0.424 nan 8.230 nan 0.000 0.433 81 H N -0.985 118.092 119.070 0.011 0.000 2.321 81 H HA -0.276 4.280 4.556 0.000 0.000 0.295 81 H C 2.087 177.462 175.328 0.078 0.000 1.102 81 H CA 1.977 58.056 56.048 0.051 0.000 1.266 81 H CB 0.339 30.128 29.762 0.044 0.000 1.363 81 H HN 0.378 nan 8.280 nan 0.000 0.492 82 E N -0.221 119.964 120.200 -0.026 0.000 2.051 82 E HA -0.115 4.235 4.350 0.000 0.000 0.192 82 E C 2.327 178.918 176.600 -0.015 0.000 0.991 82 E CA 2.025 58.374 56.400 -0.084 0.000 0.799 82 E CB -0.237 29.451 29.700 -0.021 0.000 0.748 82 E HN 0.457 nan 8.360 nan 0.000 0.449 83 T N 0.869 115.448 114.554 0.042 0.000 2.759 83 T HA -0.175 4.175 4.350 0.000 0.000 0.269 83 T C 1.729 176.502 174.700 0.122 0.000 1.042 83 T CA 1.229 63.374 62.100 0.075 0.000 1.140 83 T CB -0.318 68.601 68.868 0.085 0.000 0.864 83 T HN 0.090 nan 8.240 nan 0.000 0.455 84 L N 0.796 122.110 121.223 0.152 0.000 2.027 84 L HA 0.102 4.442 4.340 0.000 0.000 0.206 84 L C 2.168 179.124 176.870 0.143 0.000 1.074 84 L CA 1.493 56.466 54.840 0.222 0.000 0.745 84 L CB -0.657 41.579 42.059 0.295 0.000 0.898 84 L HN 0.233 nan 8.230 nan 0.000 0.433 85 L N -1.237 120.011 121.223 0.041 0.000 2.046 85 L HA -0.217 4.123 4.340 0.000 0.000 0.208 85 L C 2.350 179.230 176.870 0.016 0.000 1.077 85 L CA 1.778 56.615 54.840 -0.005 0.000 0.747 85 L CB -1.199 40.792 42.059 -0.114 0.000 0.896 85 L HN 0.281 nan 8.230 nan 0.000 0.432 86 T N -2.013 112.559 114.554 0.030 0.000 2.720 86 T HA -0.272 4.078 4.350 0.000 0.000 0.268 86 T C 1.841 176.588 174.700 0.078 0.000 1.037 86 T CA 1.830 63.958 62.100 0.047 0.000 1.144 86 T CB -0.382 68.517 68.868 0.051 0.000 0.864 86 T HN 0.413 nan 8.240 nan 0.000 0.444 87 H N 1.183 120.264 119.070 0.017 0.000 2.353 87 H HA 0.101 4.657 4.556 0.000 0.000 0.300 87 H C 1.956 177.290 175.328 0.010 0.000 1.090 87 H CA 1.255 57.309 56.048 0.010 0.000 1.327 87 H CB -0.645 29.126 29.762 0.015 0.000 1.383 87 H HN 0.274 nan 8.280 nan 0.000 0.508 88 L N 0.123 121.243 121.223 -0.171 0.000 2.201 88 L HA -0.111 4.229 4.340 0.000 0.000 0.212 88 L C 2.598 179.403 176.870 -0.109 0.000 1.105 88 L CA 1.613 56.342 54.840 -0.185 0.000 0.775 88 L CB -0.419 41.605 42.059 -0.058 0.000 0.913 88 L HN 0.451 nan 8.230 nan 0.000 0.440 89 E N 0.253 120.422 120.200 -0.052 0.000 2.077 89 E HA -0.265 4.085 4.350 0.000 0.000 0.193 89 E C 2.164 178.760 176.600 -0.006 0.000 0.989 89 E CA 1.272 57.662 56.400 -0.016 0.000 0.800 89 E CB 0.069 29.773 29.700 0.006 0.000 0.746 89 E HN 0.523 nan 8.360 nan 0.000 0.452 90 Q N -0.044 119.749 119.800 -0.012 0.000 2.172 90 Q HA -0.099 4.241 4.340 0.000 0.000 0.200 90 Q C 2.227 178.247 176.000 0.034 0.000 0.964 90 Q CA 0.834 56.664 55.803 0.045 0.000 0.855 90 Q CB -0.006 28.762 28.738 0.051 0.000 0.918 90 Q HN 0.262 nan 8.270 nan 0.000 0.444 91 L N 1.381 122.529 121.223 -0.127 0.000 2.017 91 L HA -0.256 4.084 4.340 0.000 0.000 0.208 91 L C 2.488 179.350 176.870 -0.013 0.000 1.073 91 L CA 2.038 56.798 54.840 -0.132 0.000 0.745 91 L CB -0.560 41.328 42.059 -0.284 0.000 0.894 91 L HN 0.279 nan 8.230 nan 0.000 0.432 92 Q N -1.422 118.365 119.800 -0.022 0.000 2.124 92 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 92 Q C 2.059 178.075 176.000 0.027 0.000 0.977 92 Q CA 1.793 57.596 55.803 0.001 0.000 0.850 92 Q CB -0.548 28.186 28.738 -0.007 0.000 0.901 92 Q HN 0.647 nan 8.270 nan 0.000 0.429 93 Q N -0.066 119.765 119.800 0.050 0.000 2.020 93 Q HA -0.191 4.149 4.340 0.000 0.000 0.202 93 Q C 1.866 177.882 176.000 0.027 0.000 0.982 93 Q CA 1.888 57.715 55.803 0.040 0.000 0.838 93 Q CB -0.073 28.696 28.738 0.051 0.000 0.899 93 Q HN 0.617 nan 8.270 nan 0.000 0.423 94 H N 0.012 119.071 119.070 -0.018 0.000 2.387 94 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 94 H C 1.786 177.105 175.328 -0.015 0.000 1.090 94 H CA 1.304 57.344 56.048 -0.012 0.000 1.332 94 H CB 0.123 29.879 29.762 -0.009 0.000 1.386 94 H HN 0.266 nan 8.280 nan 0.000 0.516 95 Q N -0.807 119.050 119.800 0.095 0.000 2.311 95 Q HA 0.042 4.382 4.340 0.000 0.000 0.203 95 Q C 1.084 177.092 176.000 0.014 0.000 0.954 95 Q CA 0.584 56.411 55.803 0.041 0.000 0.885 95 Q CB 0.523 29.274 28.738 0.022 0.000 0.963 95 Q HN 0.650 nan 8.270 nan 0.000 0.471 96 G N 2.357 111.161 108.800 0.007 0.000 2.160 96 G HA2 -0.252 3.708 3.960 0.000 0.000 0.244 96 G HA3 -0.252 3.708 3.960 0.000 0.000 0.244 96 G C -0.135 174.762 174.900 -0.006 0.000 1.022 96 G CA 0.554 45.650 45.100 -0.007 0.000 0.741 96 G HN 0.472 nan 8.290 nan 0.000 0.508 97 N N -1.350 117.349 118.700 -0.001 0.000 3.343 97 N HA 0.769 5.509 4.740 0.000 0.000 0.330 97 N C -0.780 174.731 175.510 0.002 0.000 1.560 97 N CA -0.020 53.029 53.050 -0.002 0.000 0.752 97 N CB 1.264 39.749 38.487 -0.003 0.000 1.863 97 N HN 0.375 nan 8.380 nan 0.000 0.636 98 T N 0.122 114.679 114.554 0.004 0.000 2.906 98 T HA 0.500 4.851 4.350 0.000 0.000 0.302 98 T C -0.818 173.887 174.700 0.008 0.000 1.002 98 T CA -0.673 61.430 62.100 0.006 0.000 0.988 98 T CB -0.396 68.477 68.868 0.009 0.000 0.972 98 T HN 0.407 nan 8.240 nan 0.000 0.447 99 I N 5.318 125.890 120.570 0.004 0.000 2.379 99 I HA 0.263 4.433 4.170 0.000 0.000 0.290 99 I C 0.707 176.829 176.117 0.010 0.000 1.063 99 I CA -0.527 60.775 61.300 0.003 0.000 1.351 99 I CB 0.799 38.793 38.000 -0.010 0.000 1.410 99 I HN 0.486 nan 8.210 nan 0.000 0.505 100 K N 7.217 127.624 120.400 0.013 0.000 2.339 100 K HA 0.372 4.692 4.320 0.000 0.000 0.286 100 K C -0.918 175.684 176.600 0.002 0.000 1.050 100 K CA -0.312 55.983 56.287 0.015 0.000 0.956 100 K CB 0.632 33.142 32.500 0.017 0.000 0.990 100 K HN 0.439 nan 8.250 nan 0.000 0.475 101 I N 3.446 124.020 120.570 0.005 0.000 2.404 101 I HA 0.195 4.365 4.170 0.000 0.000 0.293 101 I C -0.562 175.514 176.117 -0.069 0.000 0.992 101 I CA 0.022 61.295 61.300 -0.046 0.000 1.149 101 I CB 1.997 39.992 38.000 -0.010 0.000 1.315 101 I HN 0.707 nan 8.210 nan 0.000 0.446 102 S N 4.191 119.773 115.700 -0.196 0.000 2.618 102 S HA 0.744 5.214 4.470 0.000 0.000 0.277 102 S C -1.314 173.061 174.600 -0.375 0.000 1.138 102 S CA -0.935 57.183 58.200 -0.137 0.000 0.844 102 S CB 1.395 64.588 63.200 -0.012 0.000 1.127 102 S HN 0.325 nan 8.310 nan 0.000 0.474 103 Y N 0.542 120.882 120.300 0.066 0.000 2.462 103 Y HA 0.722 5.272 4.550 0.000 0.000 0.346 103 Y C 0.677 176.613 175.900 0.060 0.000 0.976 103 Y CA -0.484 57.651 58.100 0.059 0.000 1.044 103 Y CB 2.556 41.024 38.460 0.015 0.000 1.230 103 Y HN 1.016 nan 8.280 nan 0.000 0.455 104 T N -2.747 111.936 114.554 0.215 0.000 2.838 104 T HA 0.522 4.872 4.350 0.000 0.000 0.292 104 T C -0.170 174.619 174.700 0.148 0.000 1.113 104 T CA -1.040 61.156 62.100 0.160 0.000 1.008 104 T CB 1.164 70.122 68.868 0.150 0.000 1.259 104 T HN 0.631 nan 8.240 nan 0.000 0.520 105 T N -0.951 113.669 114.554 0.110 0.000 2.903 105 T HA 0.113 4.463 4.350 0.000 0.000 0.314 105 T C 1.062 175.861 174.700 0.165 0.000 1.078 105 T CA 0.243 62.401 62.100 0.097 0.000 1.114 105 T CB 0.277 69.189 68.868 0.073 0.000 0.987 105 T HN 0.858 nan 8.240 nan 0.000 0.548 106 H N 0.962 120.061 119.070 0.049 0.000 2.387 106 H HA -0.059 4.497 4.556 0.000 0.000 0.299 106 H C 2.001 177.438 175.328 0.181 0.000 1.090 106 H CA 2.149 58.262 56.048 0.109 0.000 1.332 106 H CB -0.053 29.788 29.762 0.133 0.000 1.386 106 H HN 0.699 nan 8.280 nan 0.000 0.516 107 E N 0.150 120.389 120.200 0.066 0.000 2.085 107 E HA -0.214 4.136 4.350 0.000 0.000 0.194 107 E C 2.210 178.815 176.600 0.009 0.000 0.994 107 E CA 1.343 57.745 56.400 0.002 0.000 0.801 107 E CB -0.269 29.455 29.700 0.040 0.000 0.743 107 E HN 0.536 nan 8.360 nan 0.000 0.453 108 Q N -0.005 119.830 119.800 0.057 0.000 2.123 108 Q HA -0.078 4.262 4.340 0.000 0.000 0.199 108 Q C 1.952 177.993 176.000 0.067 0.000 0.966 108 Q CA 0.923 56.758 55.803 0.053 0.000 0.845 108 Q CB -0.572 28.203 28.738 0.062 0.000 0.907 108 Q HN 0.272 nan 8.270 nan 0.000 0.439 109 F N 0.846 120.771 119.950 -0.041 0.000 2.095 109 F HA -0.211 4.316 4.527 0.000 0.000 0.298 109 F C 1.826 177.582 175.800 -0.074 0.000 1.104 109 F CA 1.868 59.850 58.000 -0.031 0.000 1.232 109 F CB -0.006 39.011 39.000 0.029 0.000 0.987 109 F HN 0.022 nan 8.300 nan 0.000 0.475 110 K N 0.214 120.672 120.400 0.096 0.000 2.063 110 K HA -0.222 4.098 4.320 0.000 0.000 0.208 110 K C 2.097 178.663 176.600 -0.058 0.000 1.048 110 K CA 1.875 58.158 56.287 -0.007 0.000 0.928 110 K CB -0.183 32.262 32.500 -0.091 0.000 0.713 110 K HN 0.237 nan 8.250 nan 0.000 0.442 111 K N 0.608 120.977 120.400 -0.052 0.000 2.057 111 K HA -0.090 4.230 4.320 0.000 0.000 0.207 111 K C 1.988 178.537 176.600 -0.086 0.000 1.049 111 K CA 1.134 57.388 56.287 -0.054 0.000 0.931 111 K CB -0.073 32.407 32.500 -0.033 0.000 0.714 111 K HN 0.069 nan 8.250 nan 0.000 0.440 112 L N 0.756 121.901 121.223 -0.130 0.000 2.131 112 L HA -0.182 4.158 4.340 0.000 0.000 0.210 112 L C 2.570 179.320 176.870 -0.200 0.000 1.092 112 L CA 1.537 56.275 54.840 -0.170 0.000 0.759 112 L CB -1.034 40.895 42.059 -0.217 0.000 0.903 112 L HN 0.390 nan 8.230 nan 0.000 0.435 113 T N -2.620 111.788 114.554 -0.243 0.000 2.881 113 T HA -0.137 4.213 4.350 0.000 0.000 0.270 113 T C 1.885 176.527 174.700 -0.097 0.000 1.068 113 T CA 0.895 62.884 62.100 -0.185 0.000 1.131 113 T CB -0.329 68.455 68.868 -0.139 0.000 0.871 113 T HN 0.325 nan 8.240 nan 0.000 0.479 114 A N 1.886 124.658 122.820 -0.079 0.000 2.070 114 A HA -0.045 4.275 4.320 0.000 0.000 0.220 114 A C 1.900 179.454 177.584 -0.050 0.000 1.159 114 A CA 1.424 53.430 52.037 -0.051 0.000 0.656 114 A CB -0.401 18.574 19.000 -0.040 0.000 0.800 114 A HN 0.534 nan 8.150 nan 0.000 0.453 115 D N -0.285 120.076 120.400 -0.066 0.000 2.349 115 D HA 0.072 4.712 4.640 0.000 0.000 0.214 115 D C 0.940 177.205 176.300 -0.059 0.000 1.063 115 D CA 0.707 54.672 54.000 -0.058 0.000 0.847 115 D CB 0.095 40.856 40.800 -0.064 0.000 0.933 115 D HN 0.511 nan 8.370 nan 0.000 0.513 116 S N 0.074 115.736 115.700 -0.064 0.000 2.614 116 S HA 0.107 4.577 4.470 0.000 0.000 0.265 116 S C 1.272 175.850 174.600 -0.037 0.000 1.303 116 S CA -0.455 57.711 58.200 -0.056 0.000 1.000 116 S CB 1.984 65.146 63.200 -0.063 0.000 0.935 116 S HN -0.201 nan 8.310 nan 0.000 0.551 117 Q N 0.424 120.207 119.800 -0.029 0.000 2.172 117 Q HA 0.333 4.673 4.340 0.000 0.000 0.200 117 Q C 0.680 176.671 176.000 -0.014 0.000 0.964 117 Q CA 1.315 57.107 55.803 -0.019 0.000 0.855 117 Q CB -0.522 28.207 28.738 -0.015 0.000 0.918 117 Q HN 0.908 nan 8.270 nan 0.000 0.444 118 A N -0.756 122.056 122.820 -0.013 0.000 2.605 118 A HA 0.567 4.887 4.320 0.000 0.000 0.294 118 A C -1.394 176.190 177.584 0.001 0.000 1.062 118 A CA -0.643 51.391 52.037 -0.005 0.000 0.682 118 A CB 1.392 20.391 19.000 -0.002 0.000 1.278 118 A HN -0.086 nan 8.150 nan 0.000 0.410 119 V N 1.874 121.794 119.914 0.011 0.000 2.384 119 V HA 0.425 4.545 4.120 0.000 0.000 0.287 119 V C -0.421 175.692 176.094 0.030 0.000 1.020 119 V CA -0.136 62.181 62.300 0.029 0.000 0.850 119 V CB 1.157 33.005 31.823 0.042 0.000 0.987 119 V HN 0.627 nan 8.190 nan 0.000 0.436 120 I N 5.310 125.899 120.570 0.033 0.000 2.297 120 I HA 0.449 4.619 4.170 0.000 0.000 0.291 120 I C 0.491 176.634 176.117 0.043 0.000 1.033 120 I CA -0.211 61.104 61.300 0.024 0.000 1.253 120 I CB 0.764 38.766 38.000 0.004 0.000 1.396 120 I HN 0.558 nan 8.210 nan 0.000 0.476 121 R N 5.817 126.343 120.500 0.043 0.000 2.221 121 R HA 0.402 4.742 4.340 0.000 0.000 0.327 121 R C 0.065 176.396 176.300 0.050 0.000 1.033 121 R CA -0.267 55.868 56.100 0.058 0.000 0.887 121 R CB 0.983 31.313 30.300 0.049 0.000 1.057 121 R HN 0.803 nan 8.270 nan 0.000 0.455 122 S N 2.295 118.039 115.700 0.074 0.000 2.730 122 S HA 0.358 4.828 4.470 0.000 0.000 0.284 122 S C 0.975 175.614 174.600 0.065 0.000 1.153 122 S CA -0.459 57.782 58.200 0.067 0.000 0.995 122 S CB 1.663 64.923 63.200 0.101 0.000 1.058 122 S HN 0.702 nan 8.310 nan 0.000 0.552 123 G N -0.659 108.173 108.800 0.054 0.000 3.088 123 G HA2 0.159 4.119 3.960 0.000 0.000 0.212 123 G HA3 0.159 4.119 3.960 0.000 0.000 0.212 123 G C 0.202 175.130 174.900 0.047 0.000 1.173 123 G CA -0.237 44.888 45.100 0.041 0.000 0.779 123 G HN 0.738 nan 8.290 nan 0.000 0.540 124 E N -0.362 119.885 120.200 0.077 0.000 2.415 124 E HA 0.188 4.538 4.350 0.000 0.000 0.263 124 E C 0.702 177.312 176.600 0.018 0.000 0.995 124 E CA -0.093 56.349 56.400 0.070 0.000 0.915 124 E CB 0.466 30.248 29.700 0.136 0.000 0.951 124 E HN 0.063 nan 8.360 nan 0.000 0.449 125 C N 3.202 122.499 119.300 -0.004 0.000 3.065 125 C HA 0.179 4.639 4.460 0.000 0.000 0.285 125 C C 0.603 175.558 174.990 -0.058 0.000 1.257 125 C CA 0.325 59.325 59.018 -0.031 0.000 1.691 125 C CB -1.150 26.577 27.740 -0.021 0.000 2.089 125 C HN 0.768 nan 8.230 nan 0.000 0.630 126 S N 2.393 118.056 115.700 -0.061 0.000 2.589 126 S HA 0.367 4.837 4.470 0.000 0.000 0.265 126 S C -2.845 171.676 174.600 -0.133 0.000 1.342 126 S CA -0.565 57.586 58.200 -0.081 0.000 1.005 126 S CB -0.249 62.910 63.200 -0.068 0.000 0.909 126 S HN 0.192 nan 8.310 nan 0.000 0.555 127 P HA 0.288 nan 4.420 nan 0.000 0.279 127 P C -0.769 176.430 177.300 -0.168 0.000 1.239 127 P CA -0.196 62.769 63.100 -0.225 0.000 0.789 127 P CB -0.336 31.299 31.700 -0.109 0.000 0.933 128 Y N -0.522 119.615 120.300 -0.272 0.000 3.825 128 Y HA -0.230 4.320 4.550 -0.000 0.000 0.221 128 Y C 0.880 176.564 175.900 -0.360 0.000 1.195 128 Y CA 0.664 58.554 58.100 -0.350 0.000 1.699 128 Y CB -2.605 35.643 38.460 -0.355 0.000 1.531 128 Y HN 0.458 nan 8.280 nan 0.000 0.640 129 A N 1.091 123.735 122.820 -0.294 0.000 3.091 129 A HA 0.442 4.762 4.320 0.000 0.000 0.264 129 A C 0.223 177.554 177.584 -0.422 0.000 1.673 129 A CA -0.236 51.438 52.037 -0.606 0.000 1.362 129 A CB -0.344 18.321 19.000 -0.558 0.000 1.137 129 A HN 0.367 nan 8.150 nan 0.000 0.617 130 N N 0.132 118.715 118.700 -0.195 0.000 2.310 130 N HA 0.463 5.203 4.740 0.000 0.000 0.292 130 N C -1.713 174.009 175.510 0.354 0.000 1.049 130 N CA -0.334 52.835 53.050 0.198 0.000 0.849 130 N CB 2.432 40.951 38.487 0.052 0.000 1.532 130 N HN 0.193 nan 8.380 nan 0.000 0.479 131 V N 2.529 122.826 119.914 0.638 0.000 2.760 131 V HA 0.558 4.678 4.120 0.000 0.000 0.309 131 V C -1.060 175.276 176.094 0.404 0.000 1.077 131 V CA -0.707 61.924 62.300 0.551 0.000 0.910 131 V CB 1.957 34.055 31.823 0.458 0.000 1.008 131 V HN 0.565 nan 8.190 nan 0.000 0.424 132 I N 7.072 127.799 120.570 0.260 0.000 2.304 132 I HA 0.395 4.565 4.170 0.000 0.000 0.291 132 I C -0.425 175.716 176.117 0.039 0.000 1.018 132 I CA -0.191 61.124 61.300 0.024 0.000 1.260 132 I CB 1.290 39.184 38.000 -0.177 0.000 1.390 132 I HN 0.417 nan 8.210 nan 0.000 0.475 133 L N 6.380 127.618 121.223 0.026 0.000 2.295 133 L HA 0.455 4.795 4.340 0.000 0.000 0.285 133 L C -0.756 176.112 176.870 -0.002 0.000 1.035 133 L CA -0.519 54.332 54.840 0.018 0.000 0.806 133 L CB 1.325 43.396 42.059 0.019 0.000 1.214 133 L HN 0.605 nan 8.230 nan 0.000 0.426 134 C N 2.888 122.187 119.300 -0.002 0.000 2.303 134 C HA 0.696 5.156 4.460 0.000 0.000 0.326 134 C C 0.853 175.855 174.990 0.020 0.000 1.285 134 C CA -1.068 57.946 59.018 -0.006 0.000 1.675 134 C CB 0.629 28.360 27.740 -0.015 0.000 2.289 134 C HN 0.863 nan 8.230 nan 0.000 0.512 135 A N 2.858 125.695 122.820 0.028 0.000 2.450 135 A HA 0.728 5.048 4.320 0.000 0.000 0.255 135 A C 0.479 178.159 177.584 0.159 0.000 1.096 135 A CA 0.340 52.416 52.037 0.064 0.000 0.778 135 A CB -0.059 18.973 19.000 0.053 0.000 1.031 135 A HN 1.479 nan 8.150 nan 0.000 0.494 136 G N 0.009 108.891 108.800 0.136 0.000 2.596 136 G HA2 0.625 4.585 3.960 0.000 0.000 0.296 136 G HA3 0.625 4.585 3.960 0.000 0.000 0.296 136 G C -1.003 173.900 174.900 0.005 0.000 1.513 136 G CA 0.175 45.367 45.100 0.154 0.000 0.851 136 G HN 1.964 nan 8.290 nan 0.000 0.548 137 V N -1.370 118.486 119.914 -0.098 0.000 3.001 137 V HA 0.983 5.103 4.120 0.000 0.000 0.314 137 V C 0.309 176.332 176.094 -0.119 0.000 1.099 137 V CA 0.006 62.256 62.300 -0.083 0.000 0.989 137 V CB 1.450 33.228 31.823 -0.075 0.000 1.040 137 V HN 1.550 nan 8.190 nan 0.000 0.434 138 T N 0.000 114.510 114.554 -0.073 0.000 3.816 138 T HA 0.000 4.350 4.350 0.000 0.000 0.228 138 T CA 0.000 62.061 62.100 -0.065 0.000 1.349 138 T CB 0.000 68.848 68.868 -0.033 0.000 0.612 138 T HN 0.000 nan 8.240 nan 0.000 0.658