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 2r8y_1_D DATA FIRST_RESID 8 DATA SEQUENCE LATCYGPVSA DVMAKAENIR LLILDVDGVL SDGLIYMGNN GEELKAFNVR DATA SEQUENCE DGYGIRCALT SDIEVAIITG RKAKLVEDRC ATLGITHLYQ GQSNKLIAFS DATA SEQUENCE DLLEKLAIAP ENVAYVGDDL IDWPVMEKVG LSVAVADAHP LLIPRADYVT DATA SEQUENCE RIAGGRGAVR EVCDLLLLAQ GKLDEAKGQS I 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.885 176.870 0.025 0.000 1.165 8 L CA 0.000 54.850 54.840 0.017 0.000 0.813 8 L CB 0.000 42.072 42.059 0.021 0.000 0.961 9 A N 1.057 123.891 122.820 0.023 0.000 2.363 9 A HA 0.780 5.099 4.320 -0.001 0.000 0.270 9 A C 0.637 178.241 177.584 0.034 0.000 1.121 9 A CA 0.517 52.571 52.037 0.028 0.000 0.800 9 A CB 0.154 19.166 19.000 0.019 0.000 1.052 9 A HN 1.950 nan 8.150 nan 0.000 0.493 10 T N -1.921 112.664 114.554 0.052 0.000 2.883 10 T HA 0.326 4.675 4.350 -0.001 0.000 0.296 10 T C 0.883 175.605 174.700 0.036 0.000 1.117 10 T CA -0.026 62.114 62.100 0.067 0.000 1.006 10 T CB 0.620 69.568 68.868 0.134 0.000 1.191 10 T HN 1.476 nan 8.240 nan 0.000 0.508 11 C N 0.055 119.331 119.300 -0.040 0.000 2.466 11 C HA 0.198 4.657 4.460 -0.001 0.000 0.283 11 C C 1.478 176.284 174.990 -0.307 0.000 1.472 11 C CA -0.066 58.830 59.018 -0.203 0.000 1.765 11 C CB -2.413 25.135 27.740 -0.319 0.000 1.724 11 C HN 0.805 nan 8.230 nan 0.000 0.560 12 Y N 1.745 122.077 120.300 0.054 0.000 2.449 12 Y HA 0.486 5.035 4.550 -0.002 0.000 0.254 12 Y C 1.533 177.476 175.900 0.073 0.000 1.140 12 Y CA 0.681 58.822 58.100 0.070 0.000 1.272 12 Y CB 0.022 38.546 38.460 0.107 0.000 1.114 12 Y HN 0.610 nan 8.280 nan 0.000 0.525 13 G N -0.213 108.696 108.800 0.181 0.000 2.357 13 G HA2 0.002 3.961 3.960 -0.001 0.000 0.643 13 G HA3 0.002 3.961 3.960 -0.001 0.000 0.643 13 G C -3.189 171.788 174.900 0.130 0.000 1.358 13 G CA -1.604 43.576 45.100 0.134 0.000 0.986 13 G HN -0.251 nan 8.290 nan 0.000 0.620 14 P HA 0.388 nan 4.420 nan 0.000 0.265 14 P C 0.318 177.684 177.300 0.110 0.000 1.187 14 P CA 0.057 63.207 63.100 0.083 0.000 0.766 14 P CB 1.065 32.804 31.700 0.064 0.000 0.820 15 V N -0.303 119.659 119.914 0.079 0.000 2.914 15 V HA 0.718 4.838 4.120 -0.001 0.000 0.314 15 V C -0.005 176.118 176.094 0.049 0.000 1.084 15 V CA -1.041 61.304 62.300 0.075 0.000 0.963 15 V CB 1.702 33.513 31.823 -0.020 0.000 1.025 15 V HN 0.590 nan 8.190 nan 0.000 0.432 16 S N 2.515 118.249 115.700 0.058 0.000 2.584 16 S HA 0.511 4.980 4.470 -0.001 0.000 0.270 16 S C 1.454 176.067 174.600 0.022 0.000 1.346 16 S CA 0.145 58.371 58.200 0.043 0.000 1.018 16 S CB 1.146 64.379 63.200 0.054 0.000 0.899 16 S HN 2.043 nan 8.310 nan 0.000 0.542 17 A N 1.372 124.204 122.820 0.020 0.000 1.917 17 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 17 A C 1.851 179.443 177.584 0.012 0.000 1.182 17 A CA 2.113 54.157 52.037 0.013 0.000 0.633 17 A CB -1.346 17.662 19.000 0.014 0.000 0.819 17 A HN 0.977 nan 8.150 nan 0.000 0.448 18 D N -0.640 119.772 120.400 0.020 0.000 2.097 18 D HA -0.110 4.529 4.640 -0.001 0.000 0.195 18 D C 1.863 178.174 176.300 0.018 0.000 0.989 18 D CA 1.487 55.501 54.000 0.023 0.000 0.827 18 D CB -0.152 40.668 40.800 0.032 0.000 0.966 18 D HN 0.139 nan 8.370 nan 0.000 0.456 19 V N 0.295 120.220 119.914 0.017 0.000 2.343 19 V HA -0.235 3.884 4.120 -0.001 0.000 0.247 19 V C 2.461 178.528 176.094 -0.045 0.000 1.051 19 V CA 1.739 64.034 62.300 -0.008 0.000 1.036 19 V CB -0.480 31.332 31.823 -0.018 0.000 0.654 19 V HN 0.257 nan 8.190 nan 0.000 0.451 20 M N 0.536 120.112 119.600 -0.041 0.000 2.108 20 M HA -0.116 4.363 4.480 -0.001 0.000 0.261 20 M C 2.039 178.326 176.300 -0.022 0.000 1.066 20 M CA 2.188 57.463 55.300 -0.041 0.000 1.107 20 M CB -0.658 31.926 32.600 -0.026 0.000 1.356 20 M HN 0.282 nan 8.290 nan 0.000 0.406 21 A N -0.360 122.455 122.820 -0.009 0.000 1.902 21 A HA -0.196 4.123 4.320 -0.001 0.000 0.217 21 A C 2.146 179.730 177.584 0.000 0.000 1.181 21 A CA 1.948 53.984 52.037 -0.001 0.000 0.623 21 A CB -0.616 18.387 19.000 0.005 0.000 0.818 21 A HN 0.572 nan 8.150 nan 0.000 0.443 22 K N -0.237 120.164 120.400 0.002 0.000 2.026 22 K HA -0.072 4.247 4.320 -0.001 0.000 0.208 22 K C 2.297 178.897 176.600 0.001 0.000 1.048 22 K CA 1.209 57.500 56.287 0.008 0.000 0.929 22 K CB -0.352 32.159 32.500 0.018 0.000 0.713 22 K HN 0.430 nan 8.250 nan 0.000 0.439 23 A N 1.629 124.439 122.820 -0.017 0.000 1.933 23 A HA -0.214 4.105 4.320 -0.001 0.000 0.218 23 A C 2.108 179.685 177.584 -0.012 0.000 1.175 23 A CA 1.422 53.445 52.037 -0.024 0.000 0.628 23 A CB -0.389 18.576 19.000 -0.057 0.000 0.814 23 A HN 0.268 nan 8.150 nan 0.000 0.444 24 E N 0.575 120.768 120.200 -0.010 0.000 2.171 24 E HA -0.219 4.130 4.350 -0.001 0.000 0.197 24 E C 1.101 177.701 176.600 0.000 0.000 0.997 24 E CA 1.575 57.972 56.400 -0.004 0.000 0.810 24 E CB -0.302 29.397 29.700 -0.003 0.000 0.738 24 E HN 0.733 nan 8.360 nan 0.000 0.467 25 N N -0.398 118.304 118.700 0.003 0.000 2.336 25 N HA 0.042 4.781 4.740 -0.001 0.000 0.189 25 N C -0.300 175.215 175.510 0.009 0.000 1.113 25 N CA -0.260 52.794 53.050 0.006 0.000 0.858 25 N CB 0.413 38.905 38.487 0.009 0.000 0.970 25 N HN 0.037 nan 8.380 nan 0.000 0.471 26 I N 1.374 121.950 120.570 0.009 0.000 2.452 26 I HA 0.057 4.226 4.170 -0.001 0.000 0.287 26 I C 1.110 177.234 176.117 0.010 0.000 1.079 26 I CA 0.386 61.694 61.300 0.014 0.000 1.387 26 I CB 0.949 38.959 38.000 0.016 0.000 1.404 26 I HN 0.146 nan 8.210 nan 0.000 0.522 27 R N 4.475 124.981 120.500 0.011 0.000 2.307 27 R HA 0.268 4.607 4.340 -0.001 0.000 0.200 27 R C -0.269 176.033 176.300 0.004 0.000 0.893 27 R CA -0.075 56.028 56.100 0.004 0.000 1.042 27 R CB 0.504 30.803 30.300 -0.002 0.000 1.059 27 R HN 0.431 nan 8.270 nan 0.000 0.530 28 L N 0.899 122.130 121.223 0.013 0.000 2.438 28 L HA 0.457 4.796 4.340 -0.001 0.000 0.270 28 L C -1.665 175.223 176.870 0.030 0.000 0.972 28 L CA -1.051 53.797 54.840 0.014 0.000 0.831 28 L CB 1.940 44.000 42.059 0.002 0.000 1.273 28 L HN -0.161 nan 8.230 nan 0.000 0.405 29 L N 6.373 127.609 121.223 0.021 0.000 2.280 29 L HA 0.640 4.979 4.340 -0.001 0.000 0.287 29 L C -1.040 175.824 176.870 -0.010 0.000 1.023 29 L CA -0.045 54.802 54.840 0.011 0.000 0.819 29 L CB 0.860 42.921 42.059 0.004 0.000 1.212 29 L HN 0.572 nan 8.230 nan 0.000 0.420 30 I N 6.012 126.557 120.570 -0.041 0.000 2.392 30 I HA 0.407 4.576 4.170 -0.001 0.000 0.295 30 I C -0.668 175.206 176.117 -0.406 0.000 0.985 30 I CA -0.605 60.610 61.300 -0.141 0.000 1.221 30 I CB 1.384 39.359 38.000 -0.041 0.000 1.366 30 I HN 0.465 nan 8.210 nan 0.000 0.467 31 L N 4.541 125.567 121.223 -0.329 0.000 2.385 31 L HA 0.439 4.778 4.340 -0.001 0.000 0.273 31 L C -0.487 176.224 176.870 -0.266 0.000 0.990 31 L CA -0.784 53.864 54.840 -0.319 0.000 0.821 31 L CB 2.059 44.049 42.059 -0.114 0.000 1.279 31 L HN 0.514 nan 8.230 nan 0.000 0.412 32 D N 0.948 121.198 120.400 -0.250 0.000 2.360 32 D HA 0.235 4.874 4.640 -0.001 0.000 0.242 32 D C 0.420 176.740 176.300 0.033 0.000 1.184 32 D CA -0.206 53.780 54.000 -0.024 0.000 0.930 32 D CB 1.655 42.500 40.800 0.075 0.000 1.161 32 D HN 0.186 nan 8.370 nan 0.000 0.447 33 V N 0.499 120.463 119.914 0.082 0.000 2.543 33 V HA 0.049 4.168 4.120 -0.001 0.000 0.232 33 V C 0.248 176.395 176.094 0.088 0.000 1.087 33 V CA 0.530 62.904 62.300 0.123 0.000 1.113 33 V CB -0.368 31.554 31.823 0.165 0.000 0.779 33 V HN 0.573 nan 8.190 nan 0.000 0.495 34 D N 1.250 121.690 120.400 0.068 0.000 2.346 34 D HA 0.372 5.011 4.640 -0.001 0.000 0.260 34 D C 1.075 177.398 176.300 0.038 0.000 1.252 34 D CA 1.386 55.407 54.000 0.036 0.000 0.895 34 D CB 0.738 41.556 40.800 0.030 0.000 1.097 34 D HN 0.633 nan 8.370 nan 0.000 0.489 35 G N 1.238 110.053 108.800 0.026 0.000 2.176 35 G HA2 -0.278 3.681 3.960 -0.001 0.000 0.232 35 G HA3 -0.278 3.681 3.960 -0.001 0.000 0.232 35 G C 0.782 175.705 174.900 0.039 0.000 0.986 35 G CA 0.208 45.326 45.100 0.030 0.000 0.643 35 G HN 0.471 nan 8.290 nan 0.000 0.522 36 V N -0.158 119.784 119.914 0.047 0.000 3.134 36 V HA 0.338 4.457 4.120 -0.001 0.000 0.222 36 V C 2.328 178.459 176.094 0.061 0.000 1.247 36 V CA 1.191 63.520 62.300 0.048 0.000 1.281 36 V CB -0.191 31.657 31.823 0.041 0.000 1.169 36 V HN 0.183 nan 8.190 nan 0.000 0.512 37 L N 1.264 122.542 121.223 0.093 0.000 2.492 37 L HA 0.155 4.494 4.340 -0.001 0.000 0.223 37 L C 0.959 177.899 176.870 0.118 0.000 1.132 37 L CA 0.711 55.647 54.840 0.160 0.000 0.850 37 L CB -0.012 42.216 42.059 0.282 0.000 0.966 37 L HN 0.526 nan 8.230 nan 0.000 0.454 38 S N -2.624 113.093 115.700 0.028 0.000 2.697 38 S HA 0.254 4.723 4.470 -0.001 0.000 0.289 38 S C -0.041 174.555 174.600 -0.007 0.000 1.149 38 S CA -0.542 57.632 58.200 -0.043 0.000 0.850 38 S CB 1.516 64.635 63.200 -0.135 0.000 1.151 38 S HN 0.152 nan 8.310 nan 0.000 0.491 39 D N -0.947 119.448 120.400 -0.008 0.000 2.325 39 D HA 0.284 4.923 4.640 -0.001 0.000 0.234 39 D C 1.337 177.633 176.300 -0.006 0.000 1.122 39 D CA 0.517 54.518 54.000 0.002 0.000 0.850 39 D CB -0.550 40.256 40.800 0.010 0.000 0.921 39 D HN 1.381 nan 8.370 nan 0.000 0.513 40 G N -0.151 108.642 108.800 -0.013 0.000 2.195 40 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.246 40 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.246 40 G C 0.068 174.944 174.900 -0.040 0.000 0.984 40 G CA 0.121 45.211 45.100 -0.015 0.000 0.633 40 G HN 0.399 nan 8.290 nan 0.000 0.525 41 L N 1.536 122.725 121.223 -0.055 0.000 2.371 41 L HA 0.547 4.886 4.340 -0.001 0.000 0.272 41 L C 0.281 177.085 176.870 -0.110 0.000 1.124 41 L CA -0.859 53.902 54.840 -0.131 0.000 0.816 41 L CB 0.966 42.896 42.059 -0.215 0.000 1.129 41 L HN -0.040 nan 8.230 nan 0.000 0.448 42 I N 3.064 123.534 120.570 -0.166 0.000 2.382 42 I HA 0.252 4.421 4.170 -0.001 0.000 0.286 42 I C -0.421 175.599 176.117 -0.161 0.000 1.002 42 I CA -0.630 60.621 61.300 -0.081 0.000 1.135 42 I CB 0.914 38.886 38.000 -0.046 0.000 1.288 42 I HN 0.354 nan 8.210 nan 0.000 0.448 43 Y N 6.601 126.883 120.300 -0.030 0.000 2.336 43 Y HA 0.514 5.063 4.550 -0.001 0.000 0.335 43 Y C 0.437 176.330 175.900 -0.011 0.000 1.046 43 Y CA -0.115 57.973 58.100 -0.021 0.000 1.198 43 Y CB 1.178 39.624 38.460 -0.024 0.000 1.182 43 Y HN 0.413 nan 8.280 nan 0.000 0.502 44 M N 2.704 122.362 119.600 0.097 0.000 2.393 44 M HA 0.599 5.078 4.480 -0.001 0.000 0.299 44 M C 0.120 176.455 176.300 0.059 0.000 1.103 44 M CA -0.583 54.754 55.300 0.062 0.000 0.910 44 M CB 2.434 35.047 32.600 0.022 0.000 1.659 44 M HN 0.793 nan 8.290 nan 0.000 0.445 45 G N 0.464 109.294 108.800 0.050 0.000 2.644 45 G HA2 0.365 4.324 3.960 -0.001 0.000 0.307 45 G HA3 0.365 4.324 3.960 -0.001 0.000 0.307 45 G C 0.071 174.988 174.900 0.028 0.000 1.250 45 G CA -0.557 44.568 45.100 0.041 0.000 0.996 45 G HN 0.712 nan 8.290 nan 0.000 0.489 46 N N -0.484 118.229 118.700 0.023 0.000 2.459 46 N HA -0.066 4.674 4.740 -0.001 0.000 0.181 46 N C 1.212 176.732 175.510 0.016 0.000 1.046 46 N CA 0.549 53.610 53.050 0.017 0.000 0.904 46 N CB 0.107 38.603 38.487 0.015 0.000 0.964 46 N HN 0.532 nan 8.380 nan 0.000 0.444 47 N N -0.435 118.275 118.700 0.017 0.000 2.268 47 N HA 0.175 4.914 4.740 -0.001 0.000 0.204 47 N C 0.796 176.317 175.510 0.017 0.000 1.124 47 N CA 0.323 53.382 53.050 0.016 0.000 0.838 47 N CB 0.632 39.128 38.487 0.015 0.000 0.994 47 N HN 0.118 nan 8.380 nan 0.000 0.489 48 G N 0.789 109.601 108.800 0.020 0.000 2.162 48 G HA2 -0.319 3.640 3.960 -0.001 0.000 0.260 48 G HA3 -0.319 3.640 3.960 -0.001 0.000 0.260 48 G C -0.203 174.712 174.900 0.026 0.000 0.976 48 G CA -0.100 45.013 45.100 0.022 0.000 0.655 48 G HN 0.377 nan 8.290 nan 0.000 0.533 49 E N 0.504 120.722 120.200 0.029 0.000 2.467 49 E HA 0.433 4.782 4.350 -0.001 0.000 0.264 49 E C 0.432 177.059 176.600 0.045 0.000 1.020 49 E CA 0.712 57.132 56.400 0.034 0.000 0.945 49 E CB 0.650 30.370 29.700 0.033 0.000 0.942 49 E HN 0.530 nan 8.360 nan 0.000 0.449 50 E N 2.274 122.504 120.200 0.049 0.000 2.275 50 E HA 0.403 4.752 4.350 -0.001 0.000 0.270 50 E C -1.447 175.193 176.600 0.067 0.000 0.882 50 E CA -0.535 55.905 56.400 0.066 0.000 0.758 50 E CB 0.885 30.619 29.700 0.057 0.000 1.195 50 E HN 0.373 nan 8.360 nan 0.000 0.419 51 L N 2.895 124.175 121.223 0.095 0.000 2.323 51 L HA 0.660 4.999 4.340 -0.001 0.000 0.265 51 L C -0.384 176.531 176.870 0.076 0.000 1.012 51 L CA -0.925 53.944 54.840 0.049 0.000 0.820 51 L CB 2.166 44.192 42.059 -0.055 0.000 1.334 51 L HN 0.402 nan 8.230 nan 0.000 0.427 52 K N 0.803 121.191 120.400 -0.020 0.000 2.502 52 K HA 0.790 5.109 4.320 -0.001 0.000 0.257 52 K C -1.599 174.805 176.600 -0.327 0.000 0.938 52 K CA -0.625 55.574 56.287 -0.146 0.000 0.819 52 K CB 2.469 34.821 32.500 -0.247 0.000 1.333 52 K HN 0.694 nan 8.250 nan 0.000 0.434 53 A N 3.683 126.284 122.820 -0.366 0.000 2.288 53 A HA 0.673 4.992 4.320 -0.001 0.000 0.320 53 A C -1.213 176.088 177.584 -0.473 0.000 1.217 53 A CA -0.509 51.347 52.037 -0.301 0.000 0.840 53 A CB 0.008 18.930 19.000 -0.130 0.000 1.179 53 A HN 0.534 nan 8.150 nan 0.000 0.504 54 F N 0.693 120.657 119.950 0.025 0.000 2.541 54 F HA 0.454 4.980 4.527 -0.001 0.000 0.331 54 F C 0.616 176.432 175.800 0.027 0.000 1.057 54 F CA -0.623 57.394 58.000 0.029 0.000 0.975 54 F CB 1.922 40.938 39.000 0.025 0.000 1.246 54 F HN 0.651 nan 8.300 nan 0.000 0.484 55 N N -0.119 118.722 118.700 0.235 0.000 2.392 55 N HA 0.344 5.083 4.740 -0.001 0.000 0.283 55 N C 0.699 176.291 175.510 0.136 0.000 1.003 55 N CA -0.545 52.590 53.050 0.143 0.000 0.892 55 N CB 1.641 40.194 38.487 0.110 0.000 1.193 55 N HN 0.552 nan 8.380 nan 0.000 0.487 56 V N 2.222 122.200 119.914 0.108 0.000 2.594 56 V HA -0.168 3.951 4.120 -0.001 0.000 0.253 56 V C 2.203 178.366 176.094 0.115 0.000 1.069 56 V CA 1.494 63.854 62.300 0.100 0.000 1.082 56 V CB -0.656 31.214 31.823 0.078 0.000 0.680 56 V HN 0.703 nan 8.190 nan 0.000 0.469 57 R N 0.913 121.473 120.500 0.101 0.000 2.096 57 R HA -0.154 4.186 4.340 -0.001 0.000 0.235 57 R C 1.944 178.333 176.300 0.148 0.000 1.127 57 R CA 2.228 58.393 56.100 0.108 0.000 0.968 57 R CB -0.567 29.783 30.300 0.083 0.000 0.861 57 R HN 0.600 nan 8.270 nan 0.000 0.440 58 D N -0.658 119.818 120.400 0.128 0.000 2.149 58 D HA -0.051 4.588 4.640 -0.001 0.000 0.201 58 D C 1.778 178.141 176.300 0.104 0.000 0.972 58 D CA 1.462 55.532 54.000 0.116 0.000 0.835 58 D CB -0.555 40.311 40.800 0.110 0.000 0.966 58 D HN 0.492 nan 8.370 nan 0.000 0.476 59 G N 0.242 109.101 108.800 0.099 0.000 2.476 59 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.218 59 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.218 59 G C 1.616 176.567 174.900 0.085 0.000 1.164 59 G CA 0.894 46.033 45.100 0.066 0.000 0.768 59 G HN 0.294 nan 8.290 nan 0.000 0.560 60 Y N 1.846 122.160 120.300 0.023 0.000 2.128 60 Y HA -0.084 4.466 4.550 -0.002 0.000 0.284 60 Y C 2.849 178.765 175.900 0.026 0.000 1.154 60 Y CA 1.886 60.000 58.100 0.023 0.000 1.149 60 Y CB -0.502 37.976 38.460 0.030 0.000 0.976 60 Y HN 0.143 nan 8.280 nan 0.000 0.505 61 G N 0.084 109.001 108.800 0.195 0.000 2.418 61 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.217 61 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.217 61 G C 1.699 176.605 174.900 0.009 0.000 1.158 61 G CA 1.288 46.455 45.100 0.111 0.000 0.771 61 G HN 0.494 nan 8.290 nan 0.000 0.545 62 I N 0.089 120.662 120.570 0.006 0.000 2.226 62 I HA -0.131 4.038 4.170 -0.001 0.000 0.245 62 I C 2.956 179.038 176.117 -0.059 0.000 1.100 62 I CA 0.702 61.990 61.300 -0.020 0.000 1.374 62 I CB -0.092 37.899 38.000 -0.015 0.000 1.057 62 I HN -0.014 nan 8.210 nan 0.000 0.413 63 R N 0.186 120.627 120.500 -0.100 0.000 2.081 63 R HA -0.138 4.201 4.340 -0.001 0.000 0.235 63 R C 2.349 178.546 176.300 -0.172 0.000 1.131 63 R CA 1.383 57.398 56.100 -0.143 0.000 0.960 63 R CB -1.420 28.768 30.300 -0.187 0.000 0.856 63 R HN 0.416 nan 8.270 nan 0.000 0.436 64 C N 0.131 119.295 119.300 -0.228 0.000 2.429 64 C HA -0.026 4.433 4.460 -0.001 0.000 0.277 64 C C 2.885 177.825 174.990 -0.083 0.000 1.262 64 C CA 0.670 59.580 59.018 -0.180 0.000 1.733 64 C CB -1.105 26.535 27.740 -0.166 0.000 2.010 64 C HN 0.550 nan 8.230 nan 0.000 0.483 65 A N 0.405 123.193 122.820 -0.054 0.000 1.865 65 A HA -0.141 4.178 4.320 -0.001 0.000 0.217 65 A C 2.106 179.675 177.584 -0.024 0.000 1.191 65 A CA 1.588 53.610 52.037 -0.025 0.000 0.623 65 A CB -0.727 18.266 19.000 -0.010 0.000 0.826 65 A HN 0.603 nan 8.150 nan 0.000 0.444 66 L N -0.104 121.100 121.223 -0.032 0.000 2.131 66 L HA -0.132 4.208 4.340 -0.001 0.000 0.210 66 L C 2.486 179.340 176.870 -0.027 0.000 1.092 66 L CA 1.682 56.509 54.840 -0.023 0.000 0.759 66 L CB -0.496 41.546 42.059 -0.027 0.000 0.903 66 L HN 0.662 nan 8.230 nan 0.000 0.435 67 T N -5.904 108.625 114.554 -0.043 0.000 3.122 67 T HA 0.114 4.463 4.350 -0.001 0.000 0.250 67 T C 0.925 175.606 174.700 -0.031 0.000 1.067 67 T CA 0.017 62.093 62.100 -0.040 0.000 0.966 67 T CB 0.215 69.049 68.868 -0.056 0.000 1.002 67 T HN 0.065 nan 8.240 nan 0.000 0.542 68 S N 1.814 117.499 115.700 -0.025 0.000 2.809 68 S HA 0.304 4.773 4.470 -0.001 0.000 0.248 68 S C -0.076 174.519 174.600 -0.008 0.000 1.071 68 S CA -0.399 57.791 58.200 -0.016 0.000 1.059 68 S CB -0.099 63.092 63.200 -0.015 0.000 0.923 68 S HN 0.550 nan 8.310 nan 0.000 0.516 69 D N 1.398 121.794 120.400 -0.007 0.000 2.800 69 D HA -0.180 4.459 4.640 -0.001 0.000 0.232 69 D C -0.703 175.598 176.300 0.001 0.000 1.137 69 D CA 0.663 54.663 54.000 -0.001 0.000 0.718 69 D CB -1.529 39.270 40.800 -0.001 0.000 1.084 69 D HN 0.548 nan 8.370 nan 0.000 0.432 70 I N 0.654 121.225 120.570 0.001 0.000 2.439 70 I HA 0.225 4.394 4.170 -0.001 0.000 0.285 70 I C 0.571 176.694 176.117 0.011 0.000 1.021 70 I CA -0.988 60.315 61.300 0.005 0.000 1.091 70 I CB 1.602 39.604 38.000 0.004 0.000 1.242 70 I HN -0.128 nan 8.210 nan 0.000 0.439 71 E N 4.764 124.973 120.200 0.016 0.000 2.373 71 E HA 0.385 4.734 4.350 -0.001 0.000 0.263 71 E C -0.903 175.719 176.600 0.036 0.000 1.073 71 E CA -0.164 56.257 56.400 0.035 0.000 0.894 71 E CB 1.996 31.708 29.700 0.020 0.000 1.008 71 E HN 0.219 nan 8.360 nan 0.000 0.420 72 V N 1.676 121.629 119.914 0.066 0.000 2.588 72 V HA 0.689 4.808 4.120 -0.001 0.000 0.304 72 V C -0.221 175.935 176.094 0.102 0.000 1.042 72 V CA -0.713 61.620 62.300 0.054 0.000 0.877 72 V CB 1.635 33.474 31.823 0.027 0.000 0.996 72 V HN 0.747 nan 8.190 nan 0.000 0.425 73 A N 5.297 128.167 122.820 0.084 0.000 2.469 73 A HA 0.971 5.290 4.320 -0.001 0.000 0.299 73 A C -1.162 176.480 177.584 0.096 0.000 1.098 73 A CA -0.641 51.483 52.037 0.145 0.000 0.737 73 A CB 1.580 20.685 19.000 0.175 0.000 1.312 73 A HN 0.727 nan 8.150 nan 0.000 0.414 74 I N 1.253 121.913 120.570 0.151 0.000 2.466 74 I HA 0.411 4.580 4.170 -0.001 0.000 0.289 74 I C -1.212 175.023 176.117 0.197 0.000 1.026 74 I CA -0.251 61.115 61.300 0.110 0.000 1.078 74 I CB 1.836 39.886 38.000 0.083 0.000 1.249 74 I HN 0.476 nan 8.210 nan 0.000 0.429 75 I N 5.062 125.714 120.570 0.138 0.000 2.410 75 I HA 0.401 4.570 4.170 -0.001 0.000 0.286 75 I C -0.249 175.958 176.117 0.151 0.000 1.009 75 I CA -0.292 61.116 61.300 0.180 0.000 1.111 75 I CB 2.033 40.135 38.000 0.169 0.000 1.262 75 I HN 0.441 nan 8.210 nan 0.000 0.443 76 T N 2.918 117.562 114.554 0.149 0.000 2.900 76 T HA 0.485 4.834 4.350 -0.001 0.000 0.295 76 T C 0.940 175.704 174.700 0.107 0.000 1.044 76 T CA -0.215 61.959 62.100 0.122 0.000 0.995 76 T CB 1.811 70.749 68.868 0.116 0.000 1.072 76 T HN 0.727 nan 8.240 nan 0.000 0.473 77 G N 2.591 111.443 108.800 0.088 0.000 2.430 77 G HA2 0.081 4.040 3.960 -0.001 0.000 0.216 77 G HA3 0.081 4.040 3.960 -0.001 0.000 0.216 77 G C 0.770 175.708 174.900 0.063 0.000 1.146 77 G CA 0.239 45.381 45.100 0.070 0.000 0.793 77 G HN 0.622 nan 8.290 nan 0.000 0.537 78 R N -0.379 120.160 120.500 0.065 0.000 2.580 78 R HA 0.575 4.914 4.340 -0.001 0.000 0.267 78 R C -0.489 175.850 176.300 0.067 0.000 1.125 78 R CA -0.350 55.785 56.100 0.059 0.000 1.188 78 R CB 0.685 31.017 30.300 0.055 0.000 1.155 78 R HN 0.063 nan 8.270 nan 0.000 0.586 79 K N 0.124 120.559 120.400 0.059 0.000 2.535 79 K HA 0.572 4.891 4.320 -0.001 0.000 0.250 79 K C -2.079 174.555 176.600 0.055 0.000 0.948 79 K CA -0.440 55.882 56.287 0.059 0.000 0.796 79 K CB 1.988 34.518 32.500 0.051 0.000 1.216 79 K HN 0.699 nan 8.250 nan 0.000 0.432 80 A N 3.281 126.138 122.820 0.062 0.000 2.566 80 A HA 0.307 4.626 4.320 -0.001 0.000 0.297 80 A C -0.191 177.429 177.584 0.060 0.000 1.059 80 A CA -0.703 51.371 52.037 0.061 0.000 0.691 80 A CB 1.686 20.731 19.000 0.075 0.000 1.282 80 A HN 0.763 nan 8.150 nan 0.000 0.401 81 K N 1.457 121.885 120.400 0.047 0.000 2.103 81 K HA -0.168 4.151 4.320 -0.001 0.000 0.207 81 K C 1.725 178.354 176.600 0.048 0.000 1.048 81 K CA 2.590 58.899 56.287 0.037 0.000 0.930 81 K CB -0.779 31.738 32.500 0.028 0.000 0.716 81 K HN 1.033 nan 8.250 nan 0.000 0.444 82 L N -1.564 119.704 121.223 0.074 0.000 2.129 82 L HA -0.103 4.236 4.340 -0.001 0.000 0.212 82 L C 1.833 178.782 176.870 0.131 0.000 1.087 82 L CA 1.571 56.477 54.840 0.109 0.000 0.757 82 L CB -1.018 41.128 42.059 0.145 0.000 0.896 82 L HN -0.074 nan 8.230 nan 0.000 0.434 83 V N 0.203 120.200 119.914 0.137 0.000 2.453 83 V HA -0.174 3.945 4.120 -0.001 0.000 0.247 83 V C 2.661 178.759 176.094 0.007 0.000 1.048 83 V CA 1.868 64.240 62.300 0.120 0.000 1.049 83 V CB -0.673 31.241 31.823 0.151 0.000 0.672 83 V HN 0.529 nan 8.190 nan 0.000 0.457 84 E N 0.165 120.371 120.200 0.010 0.000 2.058 84 E HA -0.268 4.081 4.350 -0.001 0.000 0.194 84 E C 1.953 178.527 176.600 -0.044 0.000 0.997 84 E CA 1.657 58.043 56.400 -0.023 0.000 0.801 84 E CB -0.245 29.446 29.700 -0.015 0.000 0.746 84 E HN 0.592 nan 8.360 nan 0.000 0.450 85 D N 0.212 120.595 120.400 -0.028 0.000 2.104 85 D HA -0.162 4.477 4.640 -0.001 0.000 0.194 85 D C 1.966 178.213 176.300 -0.088 0.000 0.994 85 D CA 0.958 54.935 54.000 -0.038 0.000 0.830 85 D CB -0.219 40.578 40.800 -0.005 0.000 0.959 85 D HN -0.053 nan 8.370 nan 0.000 0.452 86 R N 0.701 121.110 120.500 -0.151 0.000 2.083 86 R HA -0.082 4.257 4.340 -0.001 0.000 0.237 86 R C 2.207 178.349 176.300 -0.262 0.000 1.137 86 R CA 1.308 57.207 56.100 -0.335 0.000 0.951 86 R CB -1.090 28.702 30.300 -0.846 0.000 0.851 86 R HN 0.200 nan 8.270 nan 0.000 0.434 87 C N -0.256 118.928 119.300 -0.193 0.000 2.429 87 C HA 0.025 4.484 4.460 -0.001 0.000 0.277 87 C C 2.758 177.683 174.990 -0.108 0.000 1.262 87 C CA 0.770 59.705 59.018 -0.137 0.000 1.733 87 C CB -1.290 26.392 27.740 -0.098 0.000 2.010 87 C HN 0.669 nan 8.230 nan 0.000 0.483 88 A N 0.128 122.892 122.820 -0.094 0.000 1.933 88 A HA -0.189 4.130 4.320 -0.001 0.000 0.218 88 A C 2.178 179.719 177.584 -0.072 0.000 1.175 88 A CA 2.508 54.500 52.037 -0.075 0.000 0.628 88 A CB -1.081 17.883 19.000 -0.060 0.000 0.814 88 A HN 0.569 nan 8.150 nan 0.000 0.444 89 T N 0.333 114.838 114.554 -0.082 0.000 2.720 89 T HA -0.081 4.268 4.350 -0.001 0.000 0.268 89 T C 1.573 176.231 174.700 -0.070 0.000 1.037 89 T CA 1.561 63.619 62.100 -0.071 0.000 1.144 89 T CB -0.296 68.524 68.868 -0.080 0.000 0.864 89 T HN 0.386 nan 8.240 nan 0.000 0.444 90 L N 0.022 121.192 121.223 -0.088 0.000 2.567 90 L HA 0.294 4.633 4.340 -0.001 0.000 0.225 90 L C 1.763 178.594 176.870 -0.066 0.000 1.119 90 L CA 0.235 55.029 54.840 -0.077 0.000 0.871 90 L CB -0.318 41.685 42.059 -0.093 0.000 1.036 90 L HN 0.470 nan 8.230 nan 0.000 0.459 91 G N 1.493 110.252 108.800 -0.067 0.000 2.198 91 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.257 91 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.257 91 G C 0.118 174.982 174.900 -0.060 0.000 1.042 91 G CA -0.169 44.895 45.100 -0.061 0.000 0.791 91 G HN 0.301 nan 8.290 nan 0.000 0.502 92 I N 1.243 121.774 120.570 -0.065 0.000 2.416 92 I HA 0.307 4.476 4.170 -0.001 0.000 0.288 92 I C 1.695 177.757 176.117 -0.093 0.000 1.051 92 I CA 0.600 61.870 61.300 -0.052 0.000 1.375 92 I CB 1.265 39.240 38.000 -0.041 0.000 1.407 92 I HN 0.277 nan 8.210 nan 0.000 0.516 93 T N 0.137 114.603 114.554 -0.146 0.000 3.044 93 T HA 0.182 4.531 4.350 -0.001 0.000 0.260 93 T C 0.329 174.759 174.700 -0.450 0.000 1.019 93 T CA -0.042 61.878 62.100 -0.300 0.000 0.921 93 T CB -0.229 68.421 68.868 -0.363 0.000 1.053 93 T HN 0.511 nan 8.240 nan 0.000 0.533 94 H N 1.018 120.061 119.070 -0.046 0.000 2.691 94 H HA 0.660 5.215 4.556 -0.001 0.000 0.281 94 H C -1.228 174.073 175.328 -0.045 0.000 1.121 94 H CA -0.779 55.239 56.048 -0.049 0.000 1.254 94 H CB 1.049 30.849 29.762 0.064 0.000 1.390 94 H HN 0.113 nan 8.280 nan 0.000 0.491 95 L N 3.855 125.003 121.223 -0.126 0.000 2.376 95 L HA 0.426 4.766 4.340 -0.001 0.000 0.275 95 L C -1.860 174.879 176.870 -0.218 0.000 0.987 95 L CA -0.779 54.020 54.840 -0.068 0.000 0.828 95 L CB 0.580 42.603 42.059 -0.061 0.000 1.249 95 L HN 0.407 nan 8.230 nan 0.000 0.409 96 Y N 3.683 124.022 120.300 0.066 0.000 2.326 96 Y HA 0.621 5.171 4.550 -0.001 0.000 0.331 96 Y C 0.009 175.946 175.900 0.062 0.000 0.962 96 Y CA -0.557 57.581 58.100 0.064 0.000 1.167 96 Y CB 1.600 40.106 38.460 0.078 0.000 1.148 96 Y HN 0.535 nan 8.280 nan 0.000 0.463 97 Q N 0.618 120.519 119.800 0.167 0.000 2.359 97 Q HA 0.557 4.896 4.340 -0.001 0.000 0.275 97 Q C 0.529 176.596 176.000 0.111 0.000 1.082 97 Q CA -0.634 55.243 55.803 0.123 0.000 0.849 97 Q CB 2.179 30.967 28.738 0.083 0.000 1.377 97 Q HN 0.976 nan 8.270 nan 0.000 0.452 98 G N 1.249 110.103 108.800 0.089 0.000 2.225 98 G HA2 -0.305 3.654 3.960 -0.001 0.000 0.267 98 G HA3 -0.305 3.654 3.960 -0.001 0.000 0.267 98 G C -0.151 174.794 174.900 0.076 0.000 1.024 98 G CA 0.684 45.828 45.100 0.073 0.000 0.784 98 G HN 0.410 nan 8.290 nan 0.000 0.507 99 Q N -0.112 119.741 119.800 0.088 0.000 2.456 99 Q HA 0.705 5.045 4.340 -0.001 0.000 0.252 99 Q C 1.033 177.070 176.000 0.062 0.000 1.042 99 Q CA -0.008 55.844 55.803 0.082 0.000 0.766 99 Q CB 1.067 29.871 28.738 0.109 0.000 1.196 99 Q HN 0.091 nan 8.270 nan 0.000 0.504 100 S N 2.344 118.071 115.700 0.045 0.000 2.503 100 S HA 0.087 4.556 4.470 -0.001 0.000 0.215 100 S C 0.334 174.945 174.600 0.018 0.000 1.003 100 S CA -0.081 58.139 58.200 0.033 0.000 0.910 100 S CB 0.144 63.361 63.200 0.027 0.000 0.790 100 S HN 0.589 nan 8.310 nan 0.000 0.514 101 N N 2.130 120.840 118.700 0.016 0.000 2.645 101 N HA 0.187 4.926 4.740 -0.001 0.000 0.233 101 N C 0.516 176.024 175.510 -0.002 0.000 1.058 101 N CA -0.030 53.021 53.050 0.002 0.000 0.942 101 N CB 0.333 38.822 38.487 0.002 0.000 1.210 101 N HN 0.093 nan 8.380 nan 0.000 0.512 102 K N 2.131 122.522 120.400 -0.016 0.000 2.365 102 K HA 0.034 4.353 4.320 -0.001 0.000 0.199 102 K C 1.352 177.941 176.600 -0.018 0.000 1.045 102 K CA 0.565 56.844 56.287 -0.014 0.000 0.962 102 K CB 0.220 32.712 32.500 -0.014 0.000 0.759 102 K HN 0.480 nan 8.250 nan 0.000 0.469 103 L N 0.913 122.120 121.223 -0.027 0.000 2.079 103 L HA -0.213 4.126 4.340 -0.001 0.000 0.210 103 L C 2.231 179.133 176.870 0.053 0.000 1.081 103 L CA 1.191 56.053 54.840 0.038 0.000 0.752 103 L CB -0.522 41.538 42.059 0.003 0.000 0.896 103 L HN 0.156 nan 8.230 nan 0.000 0.433 104 I N -0.035 120.538 120.570 0.005 0.000 2.127 104 I HA -0.340 3.829 4.170 -0.001 0.000 0.241 104 I C 2.823 178.898 176.117 -0.070 0.000 1.075 104 I CA 1.485 62.777 61.300 -0.013 0.000 1.334 104 I CB -0.572 37.429 38.000 0.002 0.000 1.040 104 I HN 0.218 nan 8.210 nan 0.000 0.405 105 A N 0.383 123.116 122.820 -0.146 0.000 1.902 105 A HA -0.249 4.070 4.320 -0.001 0.000 0.217 105 A C 2.313 179.642 177.584 -0.424 0.000 1.181 105 A CA 1.403 53.143 52.037 -0.494 0.000 0.623 105 A CB -1.093 17.518 19.000 -0.648 0.000 0.818 105 A HN 0.493 nan 8.150 nan 0.000 0.443 106 F N 1.233 121.006 119.950 -0.294 0.000 2.095 106 F HA -0.236 4.290 4.527 -0.001 0.000 0.298 106 F C 2.554 178.265 175.800 -0.147 0.000 1.104 106 F CA 1.966 59.854 58.000 -0.186 0.000 1.232 106 F CB -0.047 38.875 39.000 -0.130 0.000 0.987 106 F HN 0.229 nan 8.300 nan 0.000 0.475 107 S N -0.238 115.330 115.700 -0.220 0.000 2.368 107 S HA -0.244 4.225 4.470 -0.001 0.000 0.224 107 S C 1.549 176.020 174.600 -0.215 0.000 1.029 107 S CA 1.491 59.529 58.200 -0.268 0.000 0.988 107 S CB -0.564 62.567 63.200 -0.115 0.000 0.838 107 S HN 0.561 nan 8.310 nan 0.000 0.462 108 D N 1.393 121.708 120.400 -0.141 0.000 2.104 108 D HA -0.088 4.551 4.640 -0.001 0.000 0.194 108 D C 1.880 178.155 176.300 -0.042 0.000 0.994 108 D CA 0.991 54.964 54.000 -0.046 0.000 0.830 108 D CB -0.300 40.540 40.800 0.067 0.000 0.959 108 D HN 0.245 nan 8.370 nan 0.000 0.452 109 L N -0.104 121.056 121.223 -0.104 0.000 1.989 109 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 109 L C 2.628 179.397 176.870 -0.169 0.000 1.071 109 L CA 0.994 55.781 54.840 -0.087 0.000 0.749 109 L CB -0.411 41.586 42.059 -0.103 0.000 0.890 109 L HN 0.237 nan 8.230 nan 0.000 0.431 110 L N -0.324 120.722 121.223 -0.295 0.000 2.012 110 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 110 L C 3.105 179.871 176.870 -0.173 0.000 1.073 110 L CA 1.908 56.577 54.840 -0.284 0.000 0.748 110 L CB -1.270 40.524 42.059 -0.442 0.000 0.891 110 L HN 0.390 nan 8.230 nan 0.000 0.431 111 E N 0.938 121.048 120.200 -0.150 0.000 2.038 111 E HA -0.293 4.056 4.350 -0.001 0.000 0.195 111 E C 2.146 178.714 176.600 -0.054 0.000 1.000 111 E CA 1.842 58.190 56.400 -0.088 0.000 0.803 111 E CB -0.574 29.084 29.700 -0.068 0.000 0.750 111 E HN 0.462 nan 8.360 nan 0.000 0.448 112 K N -0.727 119.651 120.400 -0.036 0.000 2.063 112 K HA 0.009 4.328 4.320 -0.001 0.000 0.208 112 K C 2.170 178.758 176.600 -0.020 0.000 1.048 112 K CA 1.570 57.855 56.287 -0.003 0.000 0.928 112 K CB -0.195 32.332 32.500 0.045 0.000 0.713 112 K HN 0.352 nan 8.250 nan 0.000 0.442 113 L N -0.401 120.785 121.223 -0.062 0.000 2.567 113 L HA 0.197 4.536 4.340 -0.001 0.000 0.225 113 L C 0.309 177.147 176.870 -0.054 0.000 1.119 113 L CA -0.005 54.794 54.840 -0.067 0.000 0.871 113 L CB 0.085 42.070 42.059 -0.125 0.000 1.036 113 L HN 0.171 nan 8.230 nan 0.000 0.459 114 A N 1.460 124.244 122.820 -0.059 0.000 2.519 114 A HA -0.237 4.082 4.320 -0.001 0.000 0.297 114 A C -0.132 177.420 177.584 -0.054 0.000 1.472 114 A CA 0.764 52.770 52.037 -0.052 0.000 0.739 114 A CB -2.061 16.919 19.000 -0.033 0.000 1.096 114 A HN 0.443 nan 8.150 nan 0.000 0.414 115 I N -0.293 120.233 120.570 -0.074 0.000 2.498 115 I HA 0.715 4.885 4.170 -0.001 0.000 0.290 115 I C 0.401 176.475 176.117 -0.071 0.000 1.032 115 I CA -0.345 60.917 61.300 -0.062 0.000 1.073 115 I CB 1.774 39.737 38.000 -0.060 0.000 1.251 115 I HN 0.895 nan 8.210 nan 0.000 0.426 116 A N 8.002 130.796 122.820 -0.043 0.000 2.425 116 A HA 0.466 4.785 4.320 -0.001 0.000 0.249 116 A C -1.972 175.608 177.584 -0.006 0.000 1.084 116 A CA -1.160 50.858 52.037 -0.032 0.000 0.781 116 A CB -0.099 18.891 19.000 -0.016 0.000 1.019 116 A HN 0.679 nan 8.150 nan 0.000 0.490 117 P HA -0.247 nan 4.420 nan 0.000 0.216 117 P C 1.302 178.657 177.300 0.093 0.000 1.154 117 P CA 1.790 64.960 63.100 0.117 0.000 0.865 117 P CB 0.067 31.856 31.700 0.147 0.000 0.789 118 E N -0.791 119.438 120.200 0.049 0.000 2.333 118 E HA -0.177 4.172 4.350 -0.001 0.000 0.198 118 E C 0.691 177.312 176.600 0.035 0.000 1.007 118 E CA 1.073 57.495 56.400 0.037 0.000 0.845 118 E CB -1.032 28.681 29.700 0.023 0.000 0.766 118 E HN 0.312 nan 8.360 nan 0.000 0.507 119 N N 0.957 119.677 118.700 0.034 0.000 2.314 119 N HA 0.095 4.834 4.740 -0.001 0.000 0.200 119 N C -0.465 175.071 175.510 0.042 0.000 1.135 119 N CA 0.100 53.167 53.050 0.027 0.000 0.835 119 N CB 1.147 39.641 38.487 0.012 0.000 0.989 119 N HN -0.001 nan 8.380 nan 0.000 0.478 120 V N 0.630 120.588 119.914 0.073 0.000 2.555 120 V HA 0.703 4.822 4.120 -0.001 0.000 0.302 120 V C -0.031 176.122 176.094 0.099 0.000 1.038 120 V CA -1.155 61.209 62.300 0.107 0.000 0.887 120 V CB 1.716 33.664 31.823 0.209 0.000 0.991 120 V HN 0.099 nan 8.190 nan 0.000 0.434 121 A N 3.902 126.777 122.820 0.091 0.000 2.340 121 A HA 0.850 5.169 4.320 -0.001 0.000 0.331 121 A C -1.498 176.164 177.584 0.130 0.000 1.140 121 A CA -0.550 51.543 52.037 0.093 0.000 0.801 121 A CB 1.134 20.171 19.000 0.061 0.000 1.234 121 A HN 0.906 nan 8.150 nan 0.000 0.469 122 Y N 1.313 121.613 120.300 0.001 0.000 2.421 122 Y HA 0.532 5.081 4.550 -0.002 0.000 0.339 122 Y C -1.150 174.760 175.900 0.018 0.000 0.996 122 Y CA -0.706 57.387 58.100 -0.013 0.000 1.046 122 Y CB 2.077 40.479 38.460 -0.096 0.000 1.226 122 Y HN 0.487 nan 8.280 nan 0.000 0.445 123 V N 6.038 125.892 119.914 -0.100 0.000 2.357 123 V HA 0.766 4.885 4.120 -0.001 0.000 0.284 123 V C 0.228 176.373 176.094 0.085 0.000 1.018 123 V CA -0.158 62.169 62.300 0.046 0.000 0.841 123 V CB 0.803 32.616 31.823 -0.016 0.000 0.991 123 V HN 0.936 nan 8.190 nan 0.000 0.437 124 G N 2.467 111.446 108.800 0.299 0.000 2.714 124 G HA2 0.668 4.627 3.960 -0.001 0.000 0.292 124 G HA3 0.668 4.627 3.960 -0.001 0.000 0.292 124 G C -0.233 174.774 174.900 0.178 0.000 1.308 124 G CA 0.037 45.331 45.100 0.323 0.000 0.964 124 G HN 0.636 nan 8.290 nan 0.000 0.484 125 D N -1.696 118.794 120.400 0.151 0.000 2.490 125 D HA 0.129 4.768 4.640 -0.001 0.000 0.246 125 D C -0.650 175.718 176.300 0.112 0.000 1.196 125 D CA 0.055 54.120 54.000 0.109 0.000 0.812 125 D CB 1.038 41.886 40.800 0.080 0.000 1.191 125 D HN 0.238 nan 8.370 nan 0.000 0.531 126 D N -0.215 120.250 120.400 0.108 0.000 2.610 126 D HA 0.348 4.987 4.640 -0.001 0.000 0.271 126 D C 1.331 177.656 176.300 0.042 0.000 1.174 126 D CA -0.650 53.391 54.000 0.068 0.000 0.949 126 D CB 1.872 42.698 40.800 0.044 0.000 1.430 126 D HN -0.153 nan 8.370 nan 0.000 0.467 127 L N 0.875 122.074 121.223 -0.040 0.000 2.201 127 L HA -0.021 4.318 4.340 -0.001 0.000 0.212 127 L C 2.317 179.208 176.870 0.035 0.000 1.105 127 L CA 0.503 55.330 54.840 -0.022 0.000 0.775 127 L CB -0.252 41.734 42.059 -0.122 0.000 0.913 127 L HN 0.436 nan 8.230 nan 0.000 0.440 128 I N 0.212 120.789 120.570 0.011 0.000 2.530 128 I HA -0.294 3.875 4.170 -0.001 0.000 0.257 128 I C 1.771 177.886 176.117 -0.004 0.000 1.179 128 I CA 1.565 62.872 61.300 0.011 0.000 1.440 128 I CB -0.281 37.727 38.000 0.014 0.000 1.087 128 I HN 0.239 nan 8.210 nan 0.000 0.440 129 D N -0.834 119.577 120.400 0.018 0.000 2.333 129 D HA -0.167 4.472 4.640 -0.001 0.000 0.208 129 D C 1.727 177.902 176.300 -0.208 0.000 0.984 129 D CA 0.394 54.342 54.000 -0.087 0.000 0.873 129 D CB -0.304 40.547 40.800 0.083 0.000 0.935 129 D HN 0.586 nan 8.370 nan 0.000 0.521 130 W N 2.226 123.404 121.300 -0.203 0.000 2.358 130 W HA -0.101 4.558 4.660 -0.001 0.000 0.303 130 W C -1.266 175.109 176.519 -0.240 0.000 1.208 130 W CA 0.902 58.127 57.345 -0.200 0.000 1.274 130 W CB -0.972 28.414 29.460 -0.124 0.000 1.138 130 W HN 0.002 nan 8.180 nan 0.000 0.515 131 P HA -0.230 nan 4.420 nan 0.000 0.216 131 P C 1.774 178.688 177.300 -0.643 0.000 1.154 131 P CA 2.339 65.163 63.100 -0.460 0.000 0.865 131 P CB -0.253 31.306 31.700 -0.234 0.000 0.789 132 V N -1.489 117.990 119.914 -0.725 0.000 2.346 132 V HA -0.197 3.922 4.120 -0.001 0.000 0.244 132 V C 2.393 177.856 176.094 -1.051 0.000 1.037 132 V CA 1.715 63.419 62.300 -0.994 0.000 1.029 132 V CB -1.175 30.010 31.823 -1.064 0.000 0.663 132 V HN 0.065 nan 8.190 nan 0.000 0.454 133 M N -0.135 118.848 119.600 -1.028 0.000 2.195 133 M HA -0.257 4.222 4.480 -0.001 0.000 0.260 133 M C 2.211 177.951 176.300 -0.934 0.000 1.066 133 M CA 1.940 56.772 55.300 -0.780 0.000 1.089 133 M CB -0.483 31.844 32.600 -0.456 0.000 1.377 133 M HN 0.396 nan 8.290 nan 0.000 0.411 134 E N 0.559 119.890 120.200 -1.448 0.000 2.204 134 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 134 E C 1.530 177.804 176.600 -0.544 0.000 0.990 134 E CA 1.071 56.742 56.400 -1.215 0.000 0.821 134 E CB 0.209 29.197 29.700 -1.186 0.000 0.750 134 E HN 0.467 nan 8.360 nan 0.000 0.477 135 K N 0.176 120.275 120.400 -0.502 0.000 2.352 135 K HA 0.066 4.385 4.320 -0.001 0.000 0.194 135 K C 0.777 177.301 176.600 -0.128 0.000 1.038 135 K CA 0.295 56.431 56.287 -0.253 0.000 1.023 135 K CB 1.023 33.413 32.500 -0.184 0.000 0.840 135 K HN 0.050 nan 8.250 nan 0.000 0.519 136 V N -2.191 117.607 119.914 -0.195 0.000 3.170 136 V HA 0.382 4.501 4.120 -0.001 0.000 0.309 136 V C 1.335 177.424 176.094 -0.009 0.000 1.071 136 V CA -0.222 62.053 62.300 -0.041 0.000 1.063 136 V CB 1.132 32.928 31.823 -0.047 0.000 1.123 136 V HN 0.145 nan 8.190 nan 0.000 0.464 137 G N 0.528 109.348 108.800 0.034 0.000 2.403 137 G HA2 0.068 4.027 3.960 -0.001 0.000 0.216 137 G HA3 0.068 4.027 3.960 -0.001 0.000 0.216 137 G C 0.308 175.231 174.900 0.038 0.000 1.154 137 G CA 0.912 46.032 45.100 0.033 0.000 0.784 137 G HN 0.753 nan 8.290 nan 0.000 0.538 138 L N 1.962 123.215 121.223 0.050 0.000 2.427 138 L HA 0.523 4.862 4.340 -0.001 0.000 0.264 138 L C -0.070 176.857 176.870 0.095 0.000 0.989 138 L CA -0.918 53.963 54.840 0.068 0.000 0.865 138 L CB 1.689 43.781 42.059 0.056 0.000 1.209 138 L HN 0.055 nan 8.230 nan 0.000 0.430 139 S N 3.642 119.407 115.700 0.108 0.000 2.525 139 S HA 0.844 5.313 4.470 -0.001 0.000 0.278 139 S C -0.351 174.367 174.600 0.196 0.000 1.234 139 S CA -0.664 57.623 58.200 0.144 0.000 1.058 139 S CB 1.609 64.895 63.200 0.143 0.000 0.983 139 S HN 0.373 nan 8.310 nan 0.000 0.495 140 V N 1.789 121.830 119.914 0.211 0.000 2.588 140 V HA 0.791 4.911 4.120 -0.001 0.000 0.304 140 V C 0.085 176.275 176.094 0.161 0.000 1.042 140 V CA -0.798 61.620 62.300 0.196 0.000 0.877 140 V CB 1.429 33.373 31.823 0.203 0.000 0.996 140 V HN 1.196 nan 8.190 nan 0.000 0.425 141 A N 3.964 126.838 122.820 0.090 0.000 2.317 141 A HA 0.849 5.168 4.320 -0.001 0.000 0.327 141 A C -0.081 177.499 177.584 -0.006 0.000 1.178 141 A CA -0.570 51.503 52.037 0.061 0.000 0.817 141 A CB 1.478 20.502 19.000 0.040 0.000 1.189 141 A HN 1.434 nan 8.150 nan 0.000 0.489 142 V N 0.480 120.400 119.914 0.011 0.000 3.237 142 V HA 0.469 4.589 4.120 -0.001 0.000 0.305 142 V C 1.454 177.519 176.094 -0.048 0.000 1.096 142 V CA 0.373 62.660 62.300 -0.022 0.000 1.130 142 V CB 0.198 32.023 31.823 0.004 0.000 1.048 142 V HN 1.459 nan 8.190 nan 0.000 0.484 143 A N 2.046 124.827 122.820 -0.066 0.000 1.948 143 A HA -0.155 4.164 4.320 -0.001 0.000 0.220 143 A C 1.479 179.034 177.584 -0.048 0.000 1.177 143 A CA 1.884 53.878 52.037 -0.071 0.000 0.636 143 A CB -0.796 18.169 19.000 -0.060 0.000 0.815 143 A HN 1.197 nan 8.150 nan 0.000 0.449 144 D N -0.833 119.548 120.400 -0.031 0.000 2.525 144 D HA 0.494 5.133 4.640 -0.001 0.000 0.229 144 D C 0.413 176.705 176.300 -0.013 0.000 1.202 144 D CA 0.284 54.268 54.000 -0.026 0.000 0.828 144 D CB -0.660 40.128 40.800 -0.019 0.000 1.008 144 D HN 0.375 nan 8.370 nan 0.000 0.493 145 A N 0.516 123.334 122.820 -0.004 0.000 2.409 145 A HA 0.067 4.386 4.320 -0.001 0.000 0.246 145 A C 0.489 178.091 177.584 0.029 0.000 1.099 145 A CA -0.305 51.751 52.037 0.032 0.000 0.789 145 A CB -0.098 18.928 19.000 0.043 0.000 1.053 145 A HN 0.514 nan 8.150 nan 0.000 0.503 146 H N 0.836 119.899 119.070 -0.011 0.000 3.094 146 H HA 0.008 4.563 4.556 -0.001 0.000 0.320 146 H C -1.597 173.708 175.328 -0.037 0.000 1.000 146 H CA -0.661 55.374 56.048 -0.021 0.000 1.413 146 H CB 0.718 30.470 29.762 -0.017 0.000 1.405 146 H HN 0.228 nan 8.280 nan 0.000 0.586 147 P HA -0.167 nan 4.420 nan 0.000 0.217 147 P C 1.688 178.979 177.300 -0.015 0.000 1.148 147 P CA 1.180 64.174 63.100 -0.177 0.000 0.834 147 P CB 0.170 31.717 31.700 -0.255 0.000 0.783 148 L N -2.209 119.142 121.223 0.213 0.000 2.313 148 L HA -0.073 4.266 4.340 -0.001 0.000 0.214 148 L C 2.191 179.047 176.870 -0.022 0.000 1.119 148 L CA 0.485 55.391 54.840 0.110 0.000 0.809 148 L CB -0.521 41.619 42.059 0.135 0.000 0.933 148 L HN 0.018 nan 8.230 nan 0.000 0.449 149 L N -0.169 121.073 121.223 0.031 0.000 2.162 149 L HA -0.058 4.281 4.340 -0.001 0.000 0.205 149 L C 2.262 179.079 176.870 -0.089 0.000 1.086 149 L CA 1.345 56.149 54.840 -0.061 0.000 0.778 149 L CB -0.131 41.951 42.059 0.039 0.000 0.928 149 L HN 0.043 nan 8.230 nan 0.000 0.446 150 I N 0.656 121.198 120.570 -0.047 0.000 2.113 150 I HA -0.276 3.893 4.170 -0.001 0.000 0.242 150 I C -0.381 175.689 176.117 -0.079 0.000 1.064 150 I CA 1.649 62.916 61.300 -0.055 0.000 1.320 150 I CB -1.716 36.251 38.000 -0.055 0.000 1.028 150 I HN 0.297 nan 8.210 nan 0.000 0.406 151 P HA -0.076 nan 4.420 nan 0.000 0.230 151 P C 1.135 178.351 177.300 -0.140 0.000 1.158 151 P CA 1.170 64.208 63.100 -0.103 0.000 0.769 151 P CB -0.105 31.533 31.700 -0.103 0.000 0.807 152 R N -0.607 119.748 120.500 -0.242 0.000 2.246 152 R HA 0.281 4.620 4.340 -0.001 0.000 0.199 152 R C 1.024 177.276 176.300 -0.079 0.000 0.984 152 R CA 0.041 55.904 56.100 -0.394 0.000 1.015 152 R CB -0.139 29.475 30.300 -1.143 0.000 0.930 152 R HN 0.105 nan 8.270 nan 0.000 0.475 153 A N 1.261 124.096 122.820 0.025 0.000 2.371 153 A HA 0.084 4.403 4.320 -0.001 0.000 0.257 153 A C 0.226 177.895 177.584 0.142 0.000 1.089 153 A CA -0.537 51.601 52.037 0.168 0.000 0.794 153 A CB 0.469 19.545 19.000 0.127 0.000 1.029 153 A HN 0.024 nan 8.150 nan 0.000 0.488 154 D N -0.682 119.825 120.400 0.179 0.000 2.117 154 D HA -0.079 4.560 4.640 -0.001 0.000 0.197 154 D C -0.203 176.221 176.300 0.208 0.000 0.987 154 D CA 2.109 56.207 54.000 0.163 0.000 0.829 154 D CB -0.025 40.865 40.800 0.150 0.000 0.961 154 D HN 0.540 nan 8.370 nan 0.000 0.460 155 Y N 0.132 120.467 120.300 0.057 0.000 2.406 155 Y HA 0.389 4.939 4.550 -0.001 0.000 0.340 155 Y C -1.261 174.660 175.900 0.034 0.000 0.975 155 Y CA -1.064 57.059 58.100 0.038 0.000 1.056 155 Y CB 1.619 40.097 38.460 0.030 0.000 1.210 155 Y HN -0.391 nan 8.280 nan 0.000 0.448 156 V N 5.485 125.051 119.914 -0.580 0.000 2.370 156 V HA 0.338 4.458 4.120 -0.001 0.000 0.283 156 V C 0.111 175.663 176.094 -0.904 0.000 1.023 156 V CA -0.638 61.352 62.300 -0.516 0.000 0.857 156 V CB 1.373 33.035 31.823 -0.269 0.000 0.985 156 V HN 0.895 nan 8.190 nan 0.000 0.443 157 T N 2.487 116.687 114.554 -0.590 0.000 2.898 157 T HA 0.238 4.587 4.350 -0.001 0.000 0.301 157 T C 1.023 175.562 174.700 -0.268 0.000 1.049 157 T CA -0.230 61.606 62.100 -0.440 0.000 1.095 157 T CB 1.048 69.815 68.868 -0.168 0.000 0.976 157 T HN 0.510 nan 8.240 nan 0.000 0.539 158 R N 0.684 121.087 120.500 -0.161 0.000 2.119 158 R HA 0.262 4.601 4.340 -0.001 0.000 0.222 158 R C 0.622 176.906 176.300 -0.026 0.000 1.088 158 R CA 0.654 56.725 56.100 -0.048 0.000 0.984 158 R CB -0.197 30.144 30.300 0.069 0.000 0.884 158 R HN 0.611 nan 8.270 nan 0.000 0.447 159 I N 0.808 121.349 120.570 -0.049 0.000 2.440 159 I HA 0.280 4.449 4.170 -0.001 0.000 0.294 159 I C 0.556 176.660 176.117 -0.022 0.000 0.995 159 I CA -1.292 60.001 61.300 -0.011 0.000 1.306 159 I CB 0.900 38.903 38.000 0.005 0.000 1.407 159 I HN 0.065 nan 8.210 nan 0.000 0.501 160 A N 4.264 127.083 122.820 -0.001 0.000 2.332 160 A HA 0.559 4.878 4.320 -0.001 0.000 0.258 160 A C 0.790 178.378 177.584 0.007 0.000 1.087 160 A CA -0.120 51.916 52.037 -0.002 0.000 0.802 160 A CB -0.050 18.952 19.000 0.003 0.000 1.042 160 A HN 0.906 nan 8.150 nan 0.000 0.489 161 G N -0.835 107.970 108.800 0.009 0.000 2.265 161 G HA2 0.480 4.439 3.960 -0.001 0.000 0.240 161 G HA3 0.480 4.439 3.960 -0.001 0.000 0.240 161 G C 1.248 176.163 174.900 0.025 0.000 1.270 161 G CA 0.539 45.652 45.100 0.020 0.000 0.901 161 G HN 2.333 nan 8.290 nan 0.000 0.507 162 G N 2.178 111.000 108.800 0.037 0.000 2.179 162 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.260 162 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.260 162 G C 1.287 176.215 174.900 0.046 0.000 0.977 162 G CA 0.605 45.729 45.100 0.040 0.000 0.641 162 G HN 0.727 nan 8.290 nan 0.000 0.533 163 R N -0.105 120.421 120.500 0.043 0.000 2.437 163 R HA 0.446 4.785 4.340 -0.001 0.000 0.257 163 R C 1.625 177.962 176.300 0.061 0.000 0.927 163 R CA 0.852 56.980 56.100 0.048 0.000 1.078 163 R CB 0.372 30.695 30.300 0.039 0.000 1.161 163 R HN 1.410 nan 8.270 nan 0.000 0.529 164 G N -0.053 108.784 108.800 0.061 0.000 2.155 164 G HA2 -0.195 3.764 3.960 -0.001 0.000 0.130 164 G HA3 -0.195 3.764 3.960 -0.001 0.000 0.130 164 G C 0.897 175.815 174.900 0.030 0.000 1.027 164 G CA 0.151 45.294 45.100 0.072 0.000 0.705 164 G HN 0.291 nan 8.290 nan 0.000 0.496 165 A N -0.172 122.654 122.820 0.009 0.000 1.908 165 A HA 0.190 4.509 4.320 -0.001 0.000 0.218 165 A C 2.550 180.126 177.584 -0.013 0.000 1.181 165 A CA 2.696 54.717 52.037 -0.026 0.000 0.627 165 A CB -0.424 18.572 19.000 -0.008 0.000 0.818 165 A HN 1.080 nan 8.150 nan 0.000 0.445 166 V N -0.045 119.882 119.914 0.022 0.000 2.307 166 V HA -0.222 3.897 4.120 -0.001 0.000 0.245 166 V C 2.643 178.761 176.094 0.039 0.000 1.045 166 V CA 2.279 64.597 62.300 0.031 0.000 1.024 166 V CB -0.825 31.025 31.823 0.045 0.000 0.651 166 V HN 0.654 nan 8.190 nan 0.000 0.449 167 R N 1.003 121.542 120.500 0.064 0.000 2.096 167 R HA -0.241 4.098 4.340 -0.001 0.000 0.240 167 R C 2.248 178.599 176.300 0.084 0.000 1.139 167 R CA 2.418 58.583 56.100 0.108 0.000 0.952 167 R CB -0.845 29.549 30.300 0.157 0.000 0.854 167 R HN 0.660 nan 8.270 nan 0.000 0.436 168 E N -0.667 119.498 120.200 -0.058 0.000 2.086 168 E HA -0.197 4.152 4.350 -0.001 0.000 0.200 168 E C 1.742 178.270 176.600 -0.121 0.000 1.012 168 E CA 2.047 58.225 56.400 -0.371 0.000 0.812 168 E CB -0.035 29.211 29.700 -0.758 0.000 0.743 168 E HN 0.255 nan 8.360 nan 0.000 0.453 169 V N 0.446 120.341 119.914 -0.031 0.000 2.358 169 V HA -0.317 3.803 4.120 -0.001 0.000 0.246 169 V C 2.605 178.708 176.094 0.016 0.000 1.047 169 V CA 1.645 63.952 62.300 0.011 0.000 1.035 169 V CB -0.527 31.321 31.823 0.042 0.000 0.658 169 V HN 0.547 nan 8.190 nan 0.000 0.452 170 C N 0.233 119.555 119.300 0.036 0.000 2.413 170 C HA -0.183 4.276 4.460 -0.001 0.000 0.276 170 C C 2.568 177.597 174.990 0.066 0.000 1.236 170 C CA 1.050 60.097 59.018 0.048 0.000 1.735 170 C CB -1.107 26.669 27.740 0.060 0.000 2.031 170 C HN 0.597 nan 8.230 nan 0.000 0.474 171 D N 0.523 120.991 120.400 0.112 0.000 2.133 171 D HA -0.132 4.507 4.640 -0.001 0.000 0.195 171 D C 1.886 178.244 176.300 0.097 0.000 0.997 171 D CA 1.024 55.114 54.000 0.150 0.000 0.840 171 D CB -0.615 40.366 40.800 0.301 0.000 0.947 171 D HN 0.365 nan 8.370 nan 0.000 0.452 172 L N 0.575 121.829 121.223 0.053 0.000 2.017 172 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 172 L C 2.218 179.073 176.870 -0.025 0.000 1.073 172 L CA 1.390 56.218 54.840 -0.021 0.000 0.745 172 L CB -0.533 41.439 42.059 -0.146 0.000 0.894 172 L HN 0.019 nan 8.230 nan 0.000 0.432 173 L N -1.268 119.946 121.223 -0.014 0.000 2.017 173 L HA -0.250 4.089 4.340 -0.001 0.000 0.208 173 L C 2.540 179.412 176.870 0.003 0.000 1.073 173 L CA 1.428 56.263 54.840 -0.009 0.000 0.745 173 L CB -0.667 41.392 42.059 0.000 0.000 0.894 173 L HN 0.314 nan 8.230 nan 0.000 0.432 174 L N -0.801 120.432 121.223 0.017 0.000 2.056 174 L HA -0.224 4.115 4.340 -0.001 0.000 0.207 174 L C 2.570 179.452 176.870 0.020 0.000 1.078 174 L CA 0.701 55.553 54.840 0.021 0.000 0.749 174 L CB -0.460 41.620 42.059 0.034 0.000 0.901 174 L HN 0.231 nan 8.230 nan 0.000 0.433 175 L N 0.430 121.668 121.223 0.025 0.000 2.012 175 L HA -0.173 4.166 4.340 -0.001 0.000 0.210 175 L C 2.639 179.513 176.870 0.007 0.000 1.073 175 L CA 2.089 56.941 54.840 0.020 0.000 0.748 175 L CB -0.721 41.354 42.059 0.026 0.000 0.891 175 L HN 0.154 nan 8.230 nan 0.000 0.431 176 A N -1.380 121.438 122.820 -0.003 0.000 2.024 176 A HA -0.228 4.091 4.320 -0.001 0.000 0.220 176 A C 2.070 179.652 177.584 -0.003 0.000 1.164 176 A CA 1.813 53.844 52.037 -0.009 0.000 0.643 176 A CB -0.502 18.485 19.000 -0.021 0.000 0.806 176 A HN 0.719 nan 8.150 nan 0.000 0.451 177 Q N -1.530 118.271 119.800 0.001 0.000 2.280 177 Q HA 0.306 4.645 4.340 -0.001 0.000 0.201 177 Q C 0.810 176.813 176.000 0.004 0.000 0.890 177 Q CA 0.181 55.985 55.803 0.002 0.000 0.947 177 Q CB 0.301 29.040 28.738 0.002 0.000 1.081 177 Q HN 0.788 nan 8.270 nan 0.000 0.502 178 G N 2.048 110.852 108.800 0.006 0.000 2.273 178 G HA2 -0.317 3.642 3.960 -0.001 0.000 0.280 178 G HA3 -0.317 3.642 3.960 -0.001 0.000 0.280 178 G C 0.429 175.334 174.900 0.010 0.000 1.047 178 G CA 0.739 45.844 45.100 0.008 0.000 0.869 178 G HN 0.346 nan 8.290 nan 0.000 0.502 179 K N -1.320 119.087 120.400 0.012 0.000 2.438 179 K HA 0.328 4.647 4.320 -0.001 0.000 0.206 179 K C 2.093 178.706 176.600 0.021 0.000 1.081 179 K CA -0.090 56.205 56.287 0.013 0.000 1.053 179 K CB 0.333 32.838 32.500 0.008 0.000 0.908 179 K HN 0.237 nan 8.250 nan 0.000 0.556 180 L N 2.092 123.332 121.223 0.027 0.000 1.994 180 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 180 L C 1.154 178.052 176.870 0.046 0.000 1.071 180 L CA 2.108 56.973 54.840 0.042 0.000 0.745 180 L CB -0.259 41.827 42.059 0.045 0.000 0.892 180 L HN 0.054 nan 8.230 nan 0.000 0.431 181 D N -0.388 120.033 120.400 0.034 0.000 2.158 181 D HA -0.168 4.471 4.640 -0.001 0.000 0.197 181 D C 1.856 178.177 176.300 0.035 0.000 0.995 181 D CA 1.316 55.335 54.000 0.031 0.000 0.846 181 D CB -0.018 40.794 40.800 0.021 0.000 0.941 181 D HN 0.402 nan 8.370 nan 0.000 0.456 182 E N -0.252 119.965 120.200 0.028 0.000 2.481 182 E HA 0.245 4.594 4.350 -0.001 0.000 0.198 182 E C 0.223 176.836 176.600 0.022 0.000 1.027 182 E CA -0.110 56.304 56.400 0.024 0.000 0.900 182 E CB 0.343 30.052 29.700 0.015 0.000 0.993 182 E HN 0.137 nan 8.360 nan 0.000 0.482 183 A N 1.933 124.769 122.820 0.026 0.000 2.498 183 A HA 0.159 4.478 4.320 -0.001 0.000 0.239 183 A C 0.254 177.838 177.584 -0.001 0.000 1.068 183 A CA 0.278 52.318 52.037 0.005 0.000 0.766 183 A CB 0.336 19.343 19.000 0.010 0.000 1.003 183 A HN -0.173 nan 8.150 nan 0.000 0.497 184 K N 1.132 121.494 120.400 -0.063 0.000 2.378 184 K HA 0.710 5.029 4.320 -0.001 0.000 0.252 184 K C 0.003 176.444 176.600 -0.266 0.000 0.931 184 K CA -0.077 56.155 56.287 -0.091 0.000 0.794 184 K CB 2.109 34.586 32.500 -0.038 0.000 1.181 184 K HN 0.978 nan 8.250 nan 0.000 0.425 185 G N 1.108 109.619 108.800 -0.482 0.000 2.727 185 G HA2 0.540 4.499 3.960 -0.001 0.000 0.289 185 G HA3 0.540 4.499 3.960 -0.001 0.000 0.289 185 G C -1.593 173.119 174.900 -0.314 0.000 1.418 185 G CA -0.518 44.194 45.100 -0.647 0.000 0.818 185 G HN 0.302 nan 8.290 nan 0.000 0.486 186 Q N -0.301 119.413 119.800 -0.144 0.000 2.353 186 Q HA 0.597 4.937 4.340 -0.001 0.000 0.268 186 Q C -0.233 175.904 176.000 0.228 0.000 1.045 186 Q CA -0.592 55.271 55.803 0.100 0.000 0.811 186 Q CB 2.120 30.878 28.738 0.034 0.000 1.305 186 Q HN 0.430 nan 8.270 nan 0.000 0.447 187 S N 3.517 119.401 115.700 0.307 0.000 3.072 187 S HA 0.443 4.912 4.470 -0.001 0.000 0.306 187 S C -0.228 174.442 174.600 0.117 0.000 1.207 187 S CA -0.327 58.007 58.200 0.223 0.000 1.008 187 S CB -1.033 62.238 63.200 0.119 0.000 1.390 187 S HN 0.525 nan 8.310 nan 0.000 0.523 188 I N 0.000 120.628 120.570 0.097 0.000 2.984 188 I HA 0.000 4.169 4.170 -0.001 0.000 0.288 188 I CA 0.000 61.333 61.300 0.054 0.000 1.566 188 I CB 0.000 38.017 38.000 0.028 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494