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_C 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 0.000 176.887 176.870 0.028 0.000 1.165 8 L CA 0.000 54.851 54.840 0.018 0.000 0.813 8 L CB 0.000 42.071 42.059 0.021 0.000 0.961 9 A N 1.667 124.502 122.820 0.024 0.000 2.409 9 A HA 0.671 4.991 4.320 -0.000 0.000 0.262 9 A C 0.621 178.223 177.584 0.030 0.000 1.113 9 A CA 0.588 52.642 52.037 0.028 0.000 0.790 9 A CB -0.179 18.832 19.000 0.018 0.000 1.046 9 A HN 1.995 nan 8.150 nan 0.000 0.496 10 T N -1.544 113.039 114.554 0.048 0.000 2.907 10 T HA 0.336 4.686 4.350 -0.000 0.000 0.290 10 T C 1.018 175.728 174.700 0.017 0.000 1.066 10 T CA -0.036 62.098 62.100 0.056 0.000 1.012 10 T CB 0.685 69.628 68.868 0.125 0.000 1.184 10 T HN 1.384 nan 8.240 nan 0.000 0.522 11 C N -0.195 119.064 119.300 -0.069 0.000 2.466 11 C HA 0.202 4.661 4.460 -0.000 0.000 0.283 11 C C 1.464 176.235 174.990 -0.366 0.000 1.472 11 C CA -0.167 58.710 59.018 -0.236 0.000 1.765 11 C CB -2.434 25.099 27.740 -0.346 0.000 1.724 11 C HN 0.804 nan 8.230 nan 0.000 0.560 12 Y N 1.723 122.055 120.300 0.053 0.000 2.467 12 Y HA 0.487 5.037 4.550 -0.001 0.000 0.250 12 Y C 1.517 177.461 175.900 0.073 0.000 1.155 12 Y CA 0.640 58.782 58.100 0.069 0.000 1.249 12 Y CB 0.022 38.545 38.460 0.105 0.000 1.146 12 Y HN 0.606 nan 8.280 nan 0.000 0.524 13 G N -0.085 108.820 108.800 0.175 0.000 2.357 13 G HA2 -0.015 3.945 3.960 -0.000 0.000 0.643 13 G HA3 -0.015 3.945 3.960 -0.000 0.000 0.643 13 G C -3.222 171.757 174.900 0.132 0.000 1.358 13 G CA -1.608 43.572 45.100 0.133 0.000 0.986 13 G HN -0.234 nan 8.290 nan 0.000 0.620 14 P HA 0.415 nan 4.420 nan 0.000 0.267 14 P C 0.315 177.683 177.300 0.114 0.000 1.200 14 P CA -0.050 63.101 63.100 0.085 0.000 0.772 14 P CB 1.132 32.870 31.700 0.064 0.000 0.855 15 V N -0.559 119.405 119.914 0.083 0.000 3.001 15 V HA 0.731 4.850 4.120 -0.000 0.000 0.314 15 V C -0.033 176.093 176.094 0.054 0.000 1.099 15 V CA -1.073 61.276 62.300 0.083 0.000 0.989 15 V CB 1.654 33.472 31.823 -0.009 0.000 1.040 15 V HN 0.581 nan 8.190 nan 0.000 0.434 16 S N 1.921 117.658 115.700 0.062 0.000 2.585 16 S HA 0.555 5.025 4.470 -0.000 0.000 0.273 16 S C 1.370 175.985 174.600 0.024 0.000 1.339 16 S CA 0.083 58.311 58.200 0.046 0.000 1.028 16 S CB 1.220 64.454 63.200 0.057 0.000 0.906 16 S HN 1.955 nan 8.310 nan 0.000 0.528 17 A N 1.388 124.221 122.820 0.022 0.000 1.940 17 A HA -0.130 4.189 4.320 -0.000 0.000 0.219 17 A C 1.825 179.417 177.584 0.013 0.000 1.176 17 A CA 2.022 54.067 52.037 0.014 0.000 0.631 17 A CB -1.299 17.710 19.000 0.015 0.000 0.814 17 A HN 0.985 nan 8.150 nan 0.000 0.446 18 D N -0.470 119.942 120.400 0.021 0.000 2.097 18 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 18 D C 1.833 178.145 176.300 0.020 0.000 0.989 18 D CA 1.571 55.586 54.000 0.024 0.000 0.827 18 D CB -0.180 40.641 40.800 0.034 0.000 0.966 18 D HN 0.140 nan 8.370 nan 0.000 0.456 19 V N 0.265 120.191 119.914 0.021 0.000 2.287 19 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 19 V C 2.517 178.587 176.094 -0.039 0.000 1.053 19 V CA 1.907 64.205 62.300 -0.003 0.000 1.027 19 V CB -0.543 31.273 31.823 -0.012 0.000 0.646 19 V HN 0.276 nan 8.190 nan 0.000 0.447 20 M N 0.426 120.003 119.600 -0.038 0.000 2.149 20 M HA -0.107 4.373 4.480 -0.000 0.000 0.261 20 M C 2.017 178.306 176.300 -0.019 0.000 1.064 20 M CA 2.140 57.417 55.300 -0.038 0.000 1.102 20 M CB -0.671 31.914 32.600 -0.024 0.000 1.369 20 M HN 0.289 nan 8.290 nan 0.000 0.408 21 A N -0.468 122.348 122.820 -0.006 0.000 1.898 21 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 21 A C 2.159 179.745 177.584 0.003 0.000 1.181 21 A CA 1.855 53.892 52.037 0.001 0.000 0.620 21 A CB -0.585 18.419 19.000 0.007 0.000 0.819 21 A HN 0.557 nan 8.150 nan 0.000 0.442 22 K N -0.290 120.113 120.400 0.005 0.000 2.026 22 K HA -0.066 4.254 4.320 -0.000 0.000 0.208 22 K C 2.271 178.873 176.600 0.004 0.000 1.048 22 K CA 1.205 57.499 56.287 0.011 0.000 0.929 22 K CB -0.322 32.190 32.500 0.021 0.000 0.713 22 K HN 0.429 nan 8.250 nan 0.000 0.439 23 A N 1.478 124.290 122.820 -0.013 0.000 1.969 23 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 23 A C 2.064 179.642 177.584 -0.009 0.000 1.169 23 A CA 1.290 53.315 52.037 -0.020 0.000 0.635 23 A CB -0.319 18.649 19.000 -0.053 0.000 0.810 23 A HN 0.249 nan 8.150 nan 0.000 0.445 24 E N 0.607 120.803 120.200 -0.007 0.000 2.153 24 E HA -0.189 4.160 4.350 -0.000 0.000 0.194 24 E C 0.842 177.443 176.600 0.002 0.000 0.988 24 E CA 1.314 57.713 56.400 -0.003 0.000 0.811 24 E CB -0.252 29.447 29.700 -0.001 0.000 0.746 24 E HN 0.666 nan 8.360 nan 0.000 0.466 25 N N -0.324 118.379 118.700 0.005 0.000 2.270 25 N HA 0.072 4.812 4.740 -0.000 0.000 0.198 25 N C -0.439 175.078 175.510 0.011 0.000 1.117 25 N CA -0.184 52.871 53.050 0.008 0.000 0.845 25 N CB 0.439 38.932 38.487 0.010 0.000 0.980 25 N HN 0.028 nan 8.380 nan 0.000 0.486 26 I N 1.147 121.724 120.570 0.011 0.000 2.396 26 I HA 0.112 4.282 4.170 -0.000 0.000 0.289 26 I C 1.104 177.229 176.117 0.013 0.000 1.056 26 I CA 0.251 61.562 61.300 0.017 0.000 1.365 26 I CB 1.162 39.173 38.000 0.019 0.000 1.407 26 I HN 0.136 nan 8.210 nan 0.000 0.509 27 R N 4.372 124.881 120.500 0.014 0.000 2.307 27 R HA 0.279 4.619 4.340 -0.000 0.000 0.200 27 R C -0.391 175.913 176.300 0.008 0.000 0.893 27 R CA -0.103 56.002 56.100 0.008 0.000 1.042 27 R CB 0.632 30.932 30.300 0.001 0.000 1.059 27 R HN 0.413 nan 8.270 nan 0.000 0.530 28 L N 1.070 122.303 121.223 0.017 0.000 2.438 28 L HA 0.444 4.784 4.340 -0.000 0.000 0.270 28 L C -1.669 175.223 176.870 0.037 0.000 0.972 28 L CA -1.000 53.852 54.840 0.019 0.000 0.831 28 L CB 1.888 43.952 42.059 0.008 0.000 1.273 28 L HN -0.169 nan 8.230 nan 0.000 0.405 29 L N 6.424 127.664 121.223 0.028 0.000 2.280 29 L HA 0.623 4.963 4.340 -0.000 0.000 0.287 29 L C -0.951 175.921 176.870 0.002 0.000 1.023 29 L CA 0.012 54.864 54.840 0.019 0.000 0.819 29 L CB 0.809 42.874 42.059 0.010 0.000 1.212 29 L HN 0.560 nan 8.230 nan 0.000 0.420 30 I N 6.061 126.616 120.570 -0.024 0.000 2.392 30 I HA 0.380 4.550 4.170 -0.000 0.000 0.295 30 I C -0.646 175.250 176.117 -0.369 0.000 0.985 30 I CA -0.565 60.669 61.300 -0.111 0.000 1.221 30 I CB 1.337 39.335 38.000 -0.003 0.000 1.366 30 I HN 0.455 nan 8.210 nan 0.000 0.467 31 L N 4.755 125.798 121.223 -0.300 0.000 2.362 31 L HA 0.439 4.779 4.340 -0.000 0.000 0.275 31 L C -0.439 176.276 176.870 -0.258 0.000 0.998 31 L CA -0.785 53.876 54.840 -0.298 0.000 0.820 31 L CB 1.981 43.980 42.059 -0.100 0.000 1.270 31 L HN 0.512 nan 8.230 nan 0.000 0.415 32 D N 1.058 121.306 120.400 -0.254 0.000 2.360 32 D HA 0.231 4.871 4.640 -0.000 0.000 0.242 32 D C 0.405 176.723 176.300 0.031 0.000 1.184 32 D CA -0.219 53.763 54.000 -0.031 0.000 0.930 32 D CB 1.713 42.553 40.800 0.066 0.000 1.161 32 D HN 0.170 nan 8.370 nan 0.000 0.447 33 V N 0.577 120.539 119.914 0.080 0.000 2.543 33 V HA 0.039 4.158 4.120 -0.000 0.000 0.232 33 V C 0.217 176.360 176.094 0.081 0.000 1.087 33 V CA 0.577 62.947 62.300 0.117 0.000 1.113 33 V CB -0.327 31.590 31.823 0.156 0.000 0.779 33 V HN 0.589 nan 8.190 nan 0.000 0.495 34 D N 0.973 121.410 120.400 0.061 0.000 2.363 34 D HA 0.364 5.004 4.640 -0.000 0.000 0.263 34 D C 1.046 177.366 176.300 0.033 0.000 1.258 34 D CA 1.366 55.384 54.000 0.029 0.000 0.907 34 D CB 0.866 41.681 40.800 0.025 0.000 1.107 34 D HN 0.619 nan 8.370 nan 0.000 0.495 35 G N 1.238 110.050 108.800 0.021 0.000 2.194 35 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.236 35 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.236 35 G C 0.821 175.742 174.900 0.035 0.000 0.987 35 G CA 0.227 45.343 45.100 0.027 0.000 0.635 35 G HN 0.473 nan 8.290 nan 0.000 0.520 36 V N -0.002 119.937 119.914 0.041 0.000 3.001 36 V HA 0.362 4.482 4.120 -0.000 0.000 0.228 36 V C 2.320 178.447 176.094 0.055 0.000 1.204 36 V CA 1.241 63.566 62.300 0.042 0.000 1.247 36 V CB -0.128 31.716 31.823 0.034 0.000 1.093 36 V HN 0.186 nan 8.190 nan 0.000 0.504 37 L N 1.125 122.400 121.223 0.086 0.000 2.492 37 L HA 0.164 4.504 4.340 -0.000 0.000 0.223 37 L C 0.929 177.864 176.870 0.109 0.000 1.132 37 L CA 0.635 55.567 54.840 0.153 0.000 0.850 37 L CB 0.061 42.288 42.059 0.279 0.000 0.966 37 L HN 0.523 nan 8.230 nan 0.000 0.454 38 S N -2.792 112.920 115.700 0.020 0.000 2.697 38 S HA 0.230 4.700 4.470 -0.000 0.000 0.289 38 S C 0.063 174.655 174.600 -0.012 0.000 1.149 38 S CA -0.511 57.658 58.200 -0.051 0.000 0.850 38 S CB 1.460 64.569 63.200 -0.151 0.000 1.151 38 S HN 0.155 nan 8.310 nan 0.000 0.491 39 D N -0.833 119.560 120.400 -0.012 0.000 2.324 39 D HA 0.246 4.886 4.640 -0.000 0.000 0.235 39 D C 1.344 177.639 176.300 -0.007 0.000 1.095 39 D CA 0.674 54.674 54.000 -0.000 0.000 0.871 39 D CB -0.580 40.225 40.800 0.009 0.000 0.906 39 D HN 1.397 nan 8.370 nan 0.000 0.522 40 G N -0.150 108.641 108.800 -0.015 0.000 2.194 40 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.236 40 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.236 40 G C 0.096 174.972 174.900 -0.040 0.000 0.987 40 G CA 0.120 45.210 45.100 -0.017 0.000 0.635 40 G HN 0.394 nan 8.290 nan 0.000 0.520 41 L N 1.594 122.784 121.223 -0.054 0.000 2.371 41 L HA 0.549 4.889 4.340 -0.000 0.000 0.272 41 L C 0.334 177.141 176.870 -0.105 0.000 1.124 41 L CA -0.785 53.978 54.840 -0.127 0.000 0.816 41 L CB 0.968 42.901 42.059 -0.209 0.000 1.129 41 L HN -0.028 nan 8.230 nan 0.000 0.448 42 I N 3.053 123.526 120.570 -0.163 0.000 2.382 42 I HA 0.236 4.405 4.170 -0.000 0.000 0.285 42 I C -0.493 175.530 176.117 -0.156 0.000 1.007 42 I CA -0.553 60.700 61.300 -0.078 0.000 1.142 42 I CB 1.032 39.005 38.000 -0.046 0.000 1.289 42 I HN 0.374 nan 8.210 nan 0.000 0.453 43 Y N 6.557 126.838 120.300 -0.030 0.000 2.365 43 Y HA 0.451 5.001 4.550 -0.001 0.000 0.340 43 Y C 0.493 176.387 175.900 -0.011 0.000 1.016 43 Y CA -0.032 58.055 58.100 -0.021 0.000 1.196 43 Y CB 1.033 39.479 38.460 -0.024 0.000 1.167 43 Y HN 0.411 nan 8.280 nan 0.000 0.509 44 M N 2.772 122.426 119.600 0.090 0.000 2.395 44 M HA 0.601 5.081 4.480 -0.000 0.000 0.307 44 M C 0.187 176.522 176.300 0.059 0.000 1.091 44 M CA -0.580 54.755 55.300 0.059 0.000 0.919 44 M CB 2.338 34.950 32.600 0.020 0.000 1.662 44 M HN 0.796 nan 8.290 nan 0.000 0.440 45 G N 0.561 109.391 108.800 0.050 0.000 2.568 45 G HA2 0.351 4.311 3.960 -0.000 0.000 0.313 45 G HA3 0.351 4.311 3.960 -0.000 0.000 0.313 45 G C 0.105 175.021 174.900 0.028 0.000 1.227 45 G CA -0.584 44.540 45.100 0.041 0.000 0.979 45 G HN 0.722 nan 8.290 nan 0.000 0.486 46 N N -0.228 118.486 118.700 0.023 0.000 2.309 46 N HA -0.084 4.656 4.740 -0.000 0.000 0.182 46 N C 1.329 176.848 175.510 0.016 0.000 1.018 46 N CA 0.680 53.741 53.050 0.017 0.000 0.876 46 N CB 0.089 38.585 38.487 0.015 0.000 0.972 46 N HN 0.582 nan 8.380 nan 0.000 0.434 47 N N -0.206 118.504 118.700 0.017 0.000 2.314 47 N HA 0.112 4.851 4.740 -0.000 0.000 0.200 47 N C 0.534 176.054 175.510 0.017 0.000 1.135 47 N CA 0.131 53.190 53.050 0.016 0.000 0.835 47 N CB 0.535 39.030 38.487 0.015 0.000 0.989 47 N HN 0.166 nan 8.380 nan 0.000 0.478 48 G N 1.361 110.173 108.800 0.020 0.000 2.148 48 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.254 48 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.254 48 G C -0.217 174.698 174.900 0.026 0.000 0.981 48 G CA -0.045 45.068 45.100 0.022 0.000 0.670 48 G HN 0.369 nan 8.290 nan 0.000 0.528 49 E N 0.455 120.673 120.200 0.029 0.000 2.415 49 E HA 0.491 4.840 4.350 -0.000 0.000 0.262 49 E C 0.393 177.021 176.600 0.046 0.000 1.038 49 E CA 0.412 56.833 56.400 0.034 0.000 0.921 49 E CB 0.818 30.537 29.700 0.032 0.000 0.950 49 E HN 0.527 nan 8.360 nan 0.000 0.438 50 E N 2.432 122.661 120.200 0.049 0.000 2.275 50 E HA 0.403 4.752 4.350 -0.000 0.000 0.270 50 E C -1.443 175.197 176.600 0.066 0.000 0.882 50 E CA -0.544 55.896 56.400 0.066 0.000 0.758 50 E CB 0.872 30.607 29.700 0.058 0.000 1.195 50 E HN 0.391 nan 8.360 nan 0.000 0.419 51 L N 3.078 124.356 121.223 0.092 0.000 2.341 51 L HA 0.656 4.996 4.340 -0.000 0.000 0.267 51 L C -0.337 176.577 176.870 0.074 0.000 1.009 51 L CA -0.939 53.927 54.840 0.043 0.000 0.819 51 L CB 2.144 44.160 42.059 -0.072 0.000 1.323 51 L HN 0.434 nan 8.230 nan 0.000 0.425 52 K N 0.862 121.247 120.400 -0.024 0.000 2.502 52 K HA 0.802 5.122 4.320 -0.000 0.000 0.257 52 K C -1.596 174.818 176.600 -0.311 0.000 0.938 52 K CA -0.639 55.562 56.287 -0.144 0.000 0.819 52 K CB 2.537 34.879 32.500 -0.263 0.000 1.333 52 K HN 0.693 nan 8.250 nan 0.000 0.434 53 A N 3.439 126.045 122.820 -0.356 0.000 2.288 53 A HA 0.676 4.996 4.320 -0.000 0.000 0.320 53 A C -1.246 176.070 177.584 -0.446 0.000 1.217 53 A CA -0.536 51.327 52.037 -0.290 0.000 0.840 53 A CB 0.033 18.956 19.000 -0.127 0.000 1.179 53 A HN 0.525 nan 8.150 nan 0.000 0.504 54 F N 0.690 120.653 119.950 0.022 0.000 2.497 54 F HA 0.451 4.978 4.527 -0.000 0.000 0.331 54 F C 0.616 176.431 175.800 0.025 0.000 1.060 54 F CA -0.621 57.395 58.000 0.026 0.000 0.989 54 F CB 1.919 40.933 39.000 0.023 0.000 1.245 54 F HN 0.652 nan 8.300 nan 0.000 0.486 55 N N 0.044 118.883 118.700 0.231 0.000 2.424 55 N HA 0.328 5.068 4.740 -0.000 0.000 0.271 55 N C 0.783 176.372 175.510 0.131 0.000 0.985 55 N CA -0.536 52.597 53.050 0.139 0.000 0.921 55 N CB 1.581 40.131 38.487 0.105 0.000 1.149 55 N HN 0.571 nan 8.380 nan 0.000 0.492 56 V N 2.377 122.354 119.914 0.104 0.000 2.453 56 V HA -0.227 3.893 4.120 -0.000 0.000 0.252 56 V C 2.171 178.330 176.094 0.108 0.000 1.068 56 V CA 1.555 63.911 62.300 0.095 0.000 1.070 56 V CB -0.638 31.229 31.823 0.073 0.000 0.664 56 V HN 0.736 nan 8.190 nan 0.000 0.461 57 R N 0.302 120.859 120.500 0.095 0.000 2.096 57 R HA -0.164 4.176 4.340 -0.000 0.000 0.235 57 R C 2.059 178.445 176.300 0.144 0.000 1.127 57 R CA 2.082 58.243 56.100 0.102 0.000 0.968 57 R CB -0.393 29.953 30.300 0.078 0.000 0.861 57 R HN 0.623 nan 8.270 nan 0.000 0.440 58 D N -0.707 119.767 120.400 0.124 0.000 2.117 58 D HA -0.075 4.565 4.640 -0.000 0.000 0.198 58 D C 1.740 178.103 176.300 0.106 0.000 0.982 58 D CA 1.429 55.498 54.000 0.114 0.000 0.828 58 D CB -0.543 40.322 40.800 0.108 0.000 0.967 58 D HN 0.463 nan 8.370 nan 0.000 0.464 59 G N 0.132 108.993 108.800 0.101 0.000 2.491 59 G HA2 -0.352 3.607 3.960 -0.000 0.000 0.218 59 G HA3 -0.352 3.607 3.960 -0.000 0.000 0.218 59 G C 1.624 176.580 174.900 0.093 0.000 1.180 59 G CA 0.966 46.108 45.100 0.070 0.000 0.774 59 G HN 0.304 nan 8.290 nan 0.000 0.562 60 Y N 1.819 122.133 120.300 0.022 0.000 2.128 60 Y HA -0.105 4.445 4.550 -0.000 0.000 0.284 60 Y C 2.878 178.793 175.900 0.026 0.000 1.154 60 Y CA 1.949 60.062 58.100 0.023 0.000 1.149 60 Y CB -0.532 37.947 38.460 0.030 0.000 0.976 60 Y HN 0.149 nan 8.280 nan 0.000 0.505 61 G N 0.148 109.071 108.800 0.205 0.000 2.440 61 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.218 61 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.218 61 G C 1.694 176.602 174.900 0.014 0.000 1.154 61 G CA 1.380 46.548 45.100 0.114 0.000 0.767 61 G HN 0.506 nan 8.290 nan 0.000 0.552 62 I N 0.042 120.618 120.570 0.010 0.000 2.252 62 I HA -0.119 4.051 4.170 -0.000 0.000 0.245 62 I C 2.969 179.055 176.117 -0.052 0.000 1.102 62 I CA 0.673 61.965 61.300 -0.014 0.000 1.385 62 I CB -0.117 37.877 38.000 -0.010 0.000 1.064 62 I HN -0.001 nan 8.210 nan 0.000 0.414 63 R N 0.261 120.708 120.500 -0.089 0.000 2.081 63 R HA -0.146 4.193 4.340 -0.000 0.000 0.235 63 R C 2.365 178.564 176.300 -0.168 0.000 1.131 63 R CA 1.437 57.458 56.100 -0.133 0.000 0.960 63 R CB -1.399 28.800 30.300 -0.168 0.000 0.856 63 R HN 0.418 nan 8.270 nan 0.000 0.436 64 C N 0.317 119.479 119.300 -0.230 0.000 2.432 64 C HA -0.068 4.392 4.460 -0.000 0.000 0.277 64 C C 2.937 177.876 174.990 -0.084 0.000 1.249 64 C CA 0.792 59.699 59.018 -0.185 0.000 1.725 64 C CB -1.155 26.480 27.740 -0.174 0.000 2.028 64 C HN 0.566 nan 8.230 nan 0.000 0.477 65 A N 0.319 123.107 122.820 -0.053 0.000 1.865 65 A HA -0.150 4.169 4.320 -0.000 0.000 0.217 65 A C 2.108 179.680 177.584 -0.021 0.000 1.191 65 A CA 1.659 53.683 52.037 -0.022 0.000 0.623 65 A CB -0.738 18.258 19.000 -0.006 0.000 0.826 65 A HN 0.616 nan 8.150 nan 0.000 0.444 66 L N -0.112 121.095 121.223 -0.028 0.000 2.131 66 L HA -0.123 4.217 4.340 -0.000 0.000 0.210 66 L C 2.538 179.394 176.870 -0.024 0.000 1.092 66 L CA 1.649 56.478 54.840 -0.018 0.000 0.759 66 L CB -0.518 41.528 42.059 -0.022 0.000 0.903 66 L HN 0.664 nan 8.230 nan 0.000 0.435 67 T N -5.910 108.619 114.554 -0.042 0.000 3.144 67 T HA 0.090 4.440 4.350 -0.000 0.000 0.249 67 T C 1.034 175.716 174.700 -0.030 0.000 1.089 67 T CA 0.098 62.174 62.100 -0.039 0.000 0.989 67 T CB 0.198 69.033 68.868 -0.056 0.000 0.992 67 T HN 0.059 nan 8.240 nan 0.000 0.540 68 S N 1.567 117.253 115.700 -0.024 0.000 2.741 68 S HA 0.295 4.765 4.470 -0.000 0.000 0.247 68 S C -0.033 174.563 174.600 -0.007 0.000 1.050 68 S CA -0.380 57.811 58.200 -0.015 0.000 1.025 68 S CB -0.126 63.065 63.200 -0.015 0.000 0.897 68 S HN 0.544 nan 8.310 nan 0.000 0.508 69 D N 1.276 121.673 120.400 -0.005 0.000 2.870 69 D HA -0.171 4.468 4.640 -0.000 0.000 0.228 69 D C -0.686 175.616 176.300 0.004 0.000 1.147 69 D CA 0.670 54.671 54.000 0.001 0.000 0.757 69 D CB -1.407 39.393 40.800 0.000 0.000 1.091 69 D HN 0.525 nan 8.370 nan 0.000 0.429 70 I N 0.829 121.402 120.570 0.005 0.000 2.382 70 I HA 0.208 4.378 4.170 -0.000 0.000 0.285 70 I C 0.707 176.835 176.117 0.017 0.000 1.007 70 I CA -0.949 60.357 61.300 0.009 0.000 1.142 70 I CB 1.417 39.422 38.000 0.008 0.000 1.289 70 I HN -0.129 nan 8.210 nan 0.000 0.453 71 E N 4.688 124.902 120.200 0.023 0.000 2.404 71 E HA 0.302 4.652 4.350 -0.000 0.000 0.261 71 E C -0.743 175.886 176.600 0.049 0.000 1.074 71 E CA -0.019 56.408 56.400 0.045 0.000 0.917 71 E CB 1.826 31.543 29.700 0.029 0.000 0.965 71 E HN 0.223 nan 8.360 nan 0.000 0.433 72 V N 1.409 121.375 119.914 0.087 0.000 2.588 72 V HA 0.671 4.791 4.120 -0.000 0.000 0.304 72 V C -0.219 175.954 176.094 0.133 0.000 1.042 72 V CA -0.714 61.630 62.300 0.074 0.000 0.877 72 V CB 1.684 33.532 31.823 0.042 0.000 0.996 72 V HN 0.748 nan 8.190 nan 0.000 0.425 73 A N 5.182 128.067 122.820 0.109 0.000 2.469 73 A HA 0.975 5.295 4.320 -0.000 0.000 0.299 73 A C -1.167 176.488 177.584 0.117 0.000 1.098 73 A CA -0.653 51.489 52.037 0.174 0.000 0.737 73 A CB 1.571 20.697 19.000 0.210 0.000 1.312 73 A HN 0.728 nan 8.150 nan 0.000 0.414 74 I N 1.102 121.773 120.570 0.168 0.000 2.466 74 I HA 0.419 4.589 4.170 -0.000 0.000 0.289 74 I C -1.187 175.059 176.117 0.216 0.000 1.026 74 I CA -0.270 61.105 61.300 0.126 0.000 1.078 74 I CB 1.851 39.907 38.000 0.094 0.000 1.249 74 I HN 0.469 nan 8.210 nan 0.000 0.429 75 I N 5.024 125.687 120.570 0.155 0.000 2.410 75 I HA 0.407 4.576 4.170 -0.000 0.000 0.286 75 I C -0.207 176.005 176.117 0.158 0.000 1.009 75 I CA -0.280 61.135 61.300 0.193 0.000 1.111 75 I CB 2.042 40.147 38.000 0.173 0.000 1.262 75 I HN 0.443 nan 8.210 nan 0.000 0.443 76 T N 2.969 117.616 114.554 0.155 0.000 2.900 76 T HA 0.475 4.825 4.350 -0.000 0.000 0.295 76 T C 0.978 175.743 174.700 0.109 0.000 1.044 76 T CA -0.225 61.950 62.100 0.125 0.000 0.995 76 T CB 1.774 70.712 68.868 0.118 0.000 1.072 76 T HN 0.733 nan 8.240 nan 0.000 0.473 77 G N 2.712 111.566 108.800 0.089 0.000 2.421 77 G HA2 0.059 4.019 3.960 -0.000 0.000 0.217 77 G HA3 0.059 4.019 3.960 -0.000 0.000 0.217 77 G C 0.769 175.707 174.900 0.063 0.000 1.143 77 G CA 0.304 45.447 45.100 0.071 0.000 0.784 77 G HN 0.631 nan 8.290 nan 0.000 0.541 78 R N -0.381 120.157 120.500 0.064 0.000 2.583 78 R HA 0.569 4.909 4.340 -0.000 0.000 0.268 78 R C -0.394 175.946 176.300 0.066 0.000 1.101 78 R CA -0.369 55.766 56.100 0.058 0.000 1.180 78 R CB 0.712 31.044 30.300 0.053 0.000 1.128 78 R HN 0.059 nan 8.270 nan 0.000 0.568 79 K N 0.227 120.662 120.400 0.058 0.000 2.535 79 K HA 0.572 4.892 4.320 -0.000 0.000 0.250 79 K C -2.077 174.556 176.600 0.055 0.000 0.948 79 K CA -0.468 55.854 56.287 0.059 0.000 0.796 79 K CB 1.981 34.511 32.500 0.050 0.000 1.216 79 K HN 0.700 nan 8.250 nan 0.000 0.432 80 A N 3.338 126.196 122.820 0.062 0.000 2.517 80 A HA 0.285 4.605 4.320 -0.000 0.000 0.297 80 A C -0.065 177.555 177.584 0.060 0.000 1.050 80 A CA -0.690 51.384 52.037 0.062 0.000 0.694 80 A CB 1.712 20.758 19.000 0.076 0.000 1.277 80 A HN 0.787 nan 8.150 nan 0.000 0.400 81 K N 1.616 122.044 120.400 0.047 0.000 2.160 81 K HA -0.186 4.133 4.320 -0.000 0.000 0.206 81 K C 1.624 178.253 176.600 0.049 0.000 1.047 81 K CA 2.656 58.965 56.287 0.037 0.000 0.930 81 K CB -0.775 31.742 32.500 0.027 0.000 0.720 81 K HN 1.016 nan 8.250 nan 0.000 0.450 82 L N -1.867 119.402 121.223 0.076 0.000 2.127 82 L HA -0.055 4.284 4.340 -0.000 0.000 0.211 82 L C 1.850 178.800 176.870 0.134 0.000 1.089 82 L CA 1.418 56.325 54.840 0.111 0.000 0.757 82 L CB -0.952 41.195 42.059 0.146 0.000 0.899 82 L HN -0.086 nan 8.230 nan 0.000 0.434 83 V N 0.313 120.310 119.914 0.139 0.000 2.453 83 V HA -0.163 3.957 4.120 -0.000 0.000 0.247 83 V C 2.643 178.740 176.094 0.006 0.000 1.048 83 V CA 1.804 64.178 62.300 0.123 0.000 1.049 83 V CB -0.643 31.278 31.823 0.163 0.000 0.672 83 V HN 0.529 nan 8.190 nan 0.000 0.457 84 E N 0.188 120.392 120.200 0.007 0.000 2.058 84 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 84 E C 1.937 178.508 176.600 -0.048 0.000 0.997 84 E CA 1.655 58.040 56.400 -0.026 0.000 0.801 84 E CB -0.270 29.420 29.700 -0.017 0.000 0.746 84 E HN 0.581 nan 8.360 nan 0.000 0.450 85 D N 0.269 120.650 120.400 -0.031 0.000 2.123 85 D HA -0.168 4.472 4.640 -0.000 0.000 0.196 85 D C 1.973 178.215 176.300 -0.097 0.000 0.992 85 D CA 1.034 55.009 54.000 -0.043 0.000 0.833 85 D CB -0.211 40.585 40.800 -0.008 0.000 0.954 85 D HN -0.038 nan 8.370 nan 0.000 0.455 86 R N 0.622 121.021 120.500 -0.168 0.000 2.081 86 R HA -0.064 4.276 4.340 -0.000 0.000 0.235 86 R C 2.189 178.323 176.300 -0.278 0.000 1.131 86 R CA 1.328 57.212 56.100 -0.361 0.000 0.960 86 R CB -1.023 28.717 30.300 -0.932 0.000 0.856 86 R HN 0.185 nan 8.270 nan 0.000 0.436 87 C N -0.030 119.147 119.300 -0.205 0.000 2.413 87 C HA 0.002 4.461 4.460 -0.000 0.000 0.276 87 C C 2.777 177.699 174.990 -0.114 0.000 1.248 87 C CA 0.767 59.699 59.018 -0.142 0.000 1.742 87 C CB -1.327 26.351 27.740 -0.103 0.000 2.017 87 C HN 0.681 nan 8.230 nan 0.000 0.481 88 A N 0.396 123.156 122.820 -0.100 0.000 1.883 88 A HA -0.223 4.097 4.320 -0.000 0.000 0.217 88 A C 2.185 179.723 177.584 -0.077 0.000 1.186 88 A CA 2.668 54.657 52.037 -0.080 0.000 0.624 88 A CB -1.244 17.718 19.000 -0.064 0.000 0.822 88 A HN 0.571 nan 8.150 nan 0.000 0.444 89 T N 0.382 114.883 114.554 -0.088 0.000 2.699 89 T HA -0.113 4.236 4.350 -0.000 0.000 0.268 89 T C 1.580 176.237 174.700 -0.073 0.000 1.036 89 T CA 1.614 63.669 62.100 -0.075 0.000 1.147 89 T CB -0.332 68.484 68.868 -0.086 0.000 0.862 89 T HN 0.380 nan 8.240 nan 0.000 0.446 90 L N 0.041 121.209 121.223 -0.092 0.000 2.558 90 L HA 0.279 4.618 4.340 -0.000 0.000 0.225 90 L C 1.907 178.737 176.870 -0.067 0.000 1.128 90 L CA 0.331 55.124 54.840 -0.078 0.000 0.868 90 L CB -0.379 41.624 42.059 -0.093 0.000 1.006 90 L HN 0.503 nan 8.230 nan 0.000 0.454 91 G N 1.243 110.001 108.800 -0.069 0.000 2.143 91 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.248 91 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.248 91 G C 0.208 175.067 174.900 -0.069 0.000 0.991 91 G CA -0.173 44.888 45.100 -0.065 0.000 0.689 91 G HN 0.305 nan 8.290 nan 0.000 0.522 92 I N 1.642 122.168 120.570 -0.072 0.000 2.517 92 I HA 0.292 4.461 4.170 -0.000 0.000 0.285 92 I C 1.696 177.745 176.117 -0.114 0.000 1.106 92 I CA 0.930 62.191 61.300 -0.064 0.000 1.402 92 I CB 1.159 39.131 38.000 -0.047 0.000 1.399 92 I HN 0.267 nan 8.210 nan 0.000 0.535 93 T N 0.513 114.953 114.554 -0.191 0.000 3.129 93 T HA 0.240 4.590 4.350 -0.000 0.000 0.267 93 T C 0.143 174.494 174.700 -0.583 0.000 1.018 93 T CA -0.220 61.663 62.100 -0.362 0.000 0.903 93 T CB -0.370 68.253 68.868 -0.408 0.000 1.067 93 T HN 0.550 nan 8.240 nan 0.000 0.549 94 H N 0.855 119.902 119.070 -0.039 0.000 2.866 94 H HA 0.644 5.200 4.556 -0.000 0.000 0.287 94 H C -1.332 173.973 175.328 -0.038 0.000 1.106 94 H CA -0.781 55.244 56.048 -0.038 0.000 1.396 94 H CB 1.263 31.076 29.762 0.085 0.000 1.469 94 H HN 0.158 nan 8.280 nan 0.000 0.500 95 L N 3.508 124.650 121.223 -0.136 0.000 2.381 95 L HA 0.464 4.804 4.340 -0.000 0.000 0.274 95 L C -1.878 174.844 176.870 -0.247 0.000 0.988 95 L CA -0.716 54.077 54.840 -0.079 0.000 0.824 95 L CB 0.652 42.672 42.059 -0.064 0.000 1.263 95 L HN 0.415 nan 8.230 nan 0.000 0.410 96 Y N 3.716 124.057 120.300 0.067 0.000 2.338 96 Y HA 0.606 5.156 4.550 -0.000 0.000 0.328 96 Y C -0.019 175.919 175.900 0.063 0.000 0.965 96 Y CA -0.549 57.591 58.100 0.066 0.000 1.208 96 Y CB 1.567 40.074 38.460 0.079 0.000 1.132 96 Y HN 0.536 nan 8.280 nan 0.000 0.469 97 Q N 0.669 120.565 119.800 0.160 0.000 2.297 97 Q HA 0.556 4.896 4.340 -0.000 0.000 0.269 97 Q C 0.520 176.585 176.000 0.109 0.000 1.051 97 Q CA -0.632 55.243 55.803 0.119 0.000 0.869 97 Q CB 2.168 30.953 28.738 0.079 0.000 1.346 97 Q HN 0.974 nan 8.270 nan 0.000 0.457 98 G N 1.329 110.182 108.800 0.088 0.000 2.249 98 G HA2 -0.292 3.667 3.960 -0.000 0.000 0.273 98 G HA3 -0.292 3.667 3.960 -0.000 0.000 0.273 98 G C -0.210 174.736 174.900 0.076 0.000 1.036 98 G CA 0.564 45.707 45.100 0.072 0.000 0.824 98 G HN 0.389 nan 8.290 nan 0.000 0.504 99 Q N -0.177 119.675 119.800 0.088 0.000 2.381 99 Q HA 0.714 5.054 4.340 -0.000 0.000 0.263 99 Q C 0.839 176.877 176.000 0.063 0.000 1.030 99 Q CA -0.131 55.721 55.803 0.082 0.000 0.772 99 Q CB 1.289 30.092 28.738 0.109 0.000 1.232 99 Q HN 0.079 nan 8.270 nan 0.000 0.476 100 S N 2.494 118.221 115.700 0.045 0.000 2.539 100 S HA 0.160 4.630 4.470 -0.000 0.000 0.221 100 S C -0.051 174.561 174.600 0.019 0.000 0.987 100 S CA -0.236 57.984 58.200 0.033 0.000 0.929 100 S CB 0.153 63.370 63.200 0.028 0.000 0.832 100 S HN 0.569 nan 8.310 nan 0.000 0.492 101 N N 1.939 120.650 118.700 0.018 0.000 2.609 101 N HA 0.244 4.983 4.740 -0.000 0.000 0.234 101 N C 0.405 175.915 175.510 -0.000 0.000 1.001 101 N CA -0.184 52.868 53.050 0.003 0.000 0.926 101 N CB 0.523 39.011 38.487 0.003 0.000 1.130 101 N HN 0.009 nan 8.380 nan 0.000 0.510 102 K N 2.270 122.660 120.400 -0.016 0.000 2.365 102 K HA 0.084 4.404 4.320 -0.000 0.000 0.199 102 K C 1.290 177.877 176.600 -0.021 0.000 1.045 102 K CA 0.534 56.812 56.287 -0.015 0.000 0.962 102 K CB 0.248 32.737 32.500 -0.019 0.000 0.759 102 K HN 0.504 nan 8.250 nan 0.000 0.469 103 L N 0.717 121.922 121.223 -0.030 0.000 2.191 103 L HA -0.182 4.158 4.340 -0.000 0.000 0.212 103 L C 2.096 179.002 176.870 0.060 0.000 1.103 103 L CA 1.014 55.873 54.840 0.031 0.000 0.769 103 L CB -0.431 41.627 42.059 -0.001 0.000 0.908 103 L HN 0.169 nan 8.230 nan 0.000 0.438 104 I N -0.183 120.392 120.570 0.008 0.000 2.193 104 I HA -0.234 3.936 4.170 -0.000 0.000 0.240 104 I C 2.806 178.880 176.117 -0.071 0.000 1.084 104 I CA 1.205 62.498 61.300 -0.012 0.000 1.365 104 I CB -0.458 37.544 38.000 0.004 0.000 1.064 104 I HN 0.155 nan 8.210 nan 0.000 0.410 105 A N 0.487 123.216 122.820 -0.150 0.000 1.933 105 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 105 A C 2.299 179.643 177.584 -0.400 0.000 1.175 105 A CA 1.435 53.164 52.037 -0.513 0.000 0.628 105 A CB -1.063 17.487 19.000 -0.749 0.000 0.814 105 A HN 0.494 nan 8.150 nan 0.000 0.444 106 F N 1.115 120.897 119.950 -0.280 0.000 2.075 106 F HA -0.201 4.325 4.527 -0.000 0.000 0.297 106 F C 2.567 178.279 175.800 -0.146 0.000 1.113 106 F CA 1.994 59.884 58.000 -0.183 0.000 1.218 106 F CB -0.142 38.778 39.000 -0.133 0.000 0.984 106 F HN 0.215 nan 8.300 nan 0.000 0.472 107 S N -0.147 115.408 115.700 -0.242 0.000 2.382 107 S HA -0.261 4.209 4.470 -0.000 0.000 0.228 107 S C 1.540 175.999 174.600 -0.234 0.000 1.027 107 S CA 1.577 59.599 58.200 -0.295 0.000 0.991 107 S CB -0.599 62.526 63.200 -0.125 0.000 0.823 107 S HN 0.556 nan 8.310 nan 0.000 0.469 108 D N 1.241 121.543 120.400 -0.163 0.000 2.123 108 D HA -0.084 4.555 4.640 -0.000 0.000 0.196 108 D C 1.784 178.039 176.300 -0.075 0.000 0.992 108 D CA 0.990 54.946 54.000 -0.073 0.000 0.833 108 D CB -0.212 40.603 40.800 0.025 0.000 0.954 108 D HN 0.292 nan 8.370 nan 0.000 0.455 109 L N -0.233 120.896 121.223 -0.156 0.000 2.056 109 L HA -0.108 4.231 4.340 -0.000 0.000 0.207 109 L C 2.522 179.271 176.870 -0.201 0.000 1.078 109 L CA 0.519 55.275 54.840 -0.141 0.000 0.749 109 L CB -0.288 41.682 42.059 -0.148 0.000 0.901 109 L HN 0.182 nan 8.230 nan 0.000 0.433 110 L N -0.122 120.909 121.223 -0.320 0.000 2.042 110 L HA -0.234 4.105 4.340 -0.000 0.000 0.210 110 L C 3.151 179.915 176.870 -0.177 0.000 1.076 110 L CA 1.794 56.454 54.840 -0.300 0.000 0.749 110 L CB -1.108 40.692 42.059 -0.432 0.000 0.893 110 L HN 0.385 nan 8.230 nan 0.000 0.432 111 E N 0.959 121.071 120.200 -0.147 0.000 2.028 111 E HA -0.227 4.122 4.350 -0.000 0.000 0.190 111 E C 2.135 178.700 176.600 -0.057 0.000 0.984 111 E CA 1.426 57.774 56.400 -0.086 0.000 0.800 111 E CB -0.489 29.171 29.700 -0.065 0.000 0.758 111 E HN 0.476 nan 8.360 nan 0.000 0.448 112 K N -0.524 119.851 120.400 -0.042 0.000 2.103 112 K HA 0.039 4.359 4.320 -0.000 0.000 0.207 112 K C 2.006 178.587 176.600 -0.032 0.000 1.048 112 K CA 1.379 57.660 56.287 -0.011 0.000 0.930 112 K CB -0.117 32.404 32.500 0.036 0.000 0.716 112 K HN 0.305 nan 8.250 nan 0.000 0.444 113 L N -0.039 121.138 121.223 -0.078 0.000 2.667 113 L HA 0.244 4.583 4.340 -0.000 0.000 0.232 113 L C 0.218 177.052 176.870 -0.061 0.000 1.138 113 L CA -0.318 54.475 54.840 -0.079 0.000 0.921 113 L CB 0.188 42.168 42.059 -0.132 0.000 1.180 113 L HN 0.091 nan 8.230 nan 0.000 0.487 114 A N 1.365 124.149 122.820 -0.060 0.000 2.560 114 A HA -0.240 4.079 4.320 -0.000 0.000 0.299 114 A C -0.106 177.445 177.584 -0.055 0.000 1.484 114 A CA 0.850 52.856 52.037 -0.052 0.000 0.749 114 A CB -1.939 17.042 19.000 -0.033 0.000 1.072 114 A HN 0.468 nan 8.150 nan 0.000 0.426 115 I N -0.681 119.844 120.570 -0.076 0.000 2.647 115 I HA 0.701 4.871 4.170 -0.000 0.000 0.295 115 I C 0.380 176.450 176.117 -0.078 0.000 1.078 115 I CA -0.445 60.815 61.300 -0.067 0.000 1.048 115 I CB 1.921 39.882 38.000 -0.066 0.000 1.239 115 I HN 0.730 nan 8.210 nan 0.000 0.421 116 A N 7.500 130.291 122.820 -0.047 0.000 2.340 116 A HA 0.545 4.865 4.320 -0.000 0.000 0.268 116 A C -2.081 175.500 177.584 -0.006 0.000 1.100 116 A CA -1.353 50.663 52.037 -0.035 0.000 0.803 116 A CB 0.137 19.128 19.000 -0.016 0.000 1.043 116 A HN 0.619 nan 8.150 nan 0.000 0.488 117 P HA -0.217 nan 4.420 nan 0.000 0.217 117 P C 1.201 178.563 177.300 0.102 0.000 1.148 117 P CA 1.645 64.826 63.100 0.135 0.000 0.828 117 P CB 0.104 31.910 31.700 0.177 0.000 0.783 118 E N -0.652 119.580 120.200 0.053 0.000 2.338 118 E HA -0.149 4.200 4.350 -0.000 0.000 0.197 118 E C 0.744 177.366 176.600 0.037 0.000 1.007 118 E CA 0.970 57.393 56.400 0.039 0.000 0.849 118 E CB -1.027 28.688 29.700 0.024 0.000 0.774 118 E HN 0.326 nan 8.360 nan 0.000 0.506 119 N N 1.034 119.755 118.700 0.036 0.000 2.268 119 N HA 0.095 4.834 4.740 -0.000 0.000 0.204 119 N C -0.438 175.099 175.510 0.045 0.000 1.124 119 N CA 0.088 53.156 53.050 0.030 0.000 0.838 119 N CB 1.259 39.754 38.487 0.013 0.000 0.994 119 N HN -0.005 nan 8.380 nan 0.000 0.489 120 V N 0.775 120.736 119.914 0.078 0.000 2.513 120 V HA 0.676 4.796 4.120 -0.000 0.000 0.299 120 V C 0.057 176.214 176.094 0.104 0.000 1.035 120 V CA -1.107 61.261 62.300 0.114 0.000 0.889 120 V CB 1.656 33.612 31.823 0.222 0.000 0.988 120 V HN 0.091 nan 8.190 nan 0.000 0.440 121 A N 3.908 126.785 122.820 0.096 0.000 2.320 121 A HA 0.847 5.167 4.320 -0.000 0.000 0.334 121 A C -1.487 176.180 177.584 0.137 0.000 1.147 121 A CA -0.560 51.536 52.037 0.098 0.000 0.820 121 A CB 1.146 20.186 19.000 0.066 0.000 1.218 121 A HN 0.900 nan 8.150 nan 0.000 0.482 122 Y N 1.310 121.613 120.300 0.005 0.000 2.386 122 Y HA 0.518 5.067 4.550 -0.000 0.000 0.334 122 Y C -1.071 174.843 175.900 0.025 0.000 1.002 122 Y CA -0.670 57.426 58.100 -0.006 0.000 1.068 122 Y CB 2.020 40.429 38.460 -0.085 0.000 1.203 122 Y HN 0.493 nan 8.280 nan 0.000 0.443 123 V N 6.052 125.886 119.914 -0.132 0.000 2.347 123 V HA 0.799 4.918 4.120 -0.000 0.000 0.280 123 V C 0.281 176.393 176.094 0.030 0.000 1.021 123 V CA -0.091 62.215 62.300 0.010 0.000 0.847 123 V CB 0.739 32.549 31.823 -0.023 0.000 0.990 123 V HN 0.934 nan 8.190 nan 0.000 0.444 124 G N 2.503 111.455 108.800 0.253 0.000 2.730 124 G HA2 0.669 4.629 3.960 -0.000 0.000 0.289 124 G HA3 0.669 4.629 3.960 -0.000 0.000 0.289 124 G C -0.305 174.696 174.900 0.170 0.000 1.341 124 G CA 0.056 45.333 45.100 0.294 0.000 0.932 124 G HN 0.632 nan 8.290 nan 0.000 0.481 125 D N -1.669 118.820 120.400 0.148 0.000 2.460 125 D HA 0.137 4.776 4.640 -0.000 0.000 0.263 125 D C -0.672 175.694 176.300 0.110 0.000 1.209 125 D CA 0.081 54.144 54.000 0.105 0.000 0.818 125 D CB 1.046 41.892 40.800 0.077 0.000 1.239 125 D HN 0.239 nan 8.370 nan 0.000 0.530 126 D N -0.237 120.229 120.400 0.109 0.000 2.610 126 D HA 0.331 4.971 4.640 -0.000 0.000 0.271 126 D C 1.470 177.797 176.300 0.045 0.000 1.174 126 D CA -0.650 53.392 54.000 0.070 0.000 0.949 126 D CB 1.875 42.703 40.800 0.046 0.000 1.430 126 D HN -0.161 nan 8.370 nan 0.000 0.467 127 L N 0.900 122.100 121.223 -0.038 0.000 2.127 127 L HA -0.105 4.235 4.340 -0.000 0.000 0.211 127 L C 2.302 179.193 176.870 0.036 0.000 1.089 127 L CA 0.712 55.538 54.840 -0.023 0.000 0.757 127 L CB -0.333 41.653 42.059 -0.122 0.000 0.899 127 L HN 0.455 nan 8.230 nan 0.000 0.434 128 I N 0.180 120.758 120.570 0.013 0.000 2.530 128 I HA -0.282 3.888 4.170 -0.000 0.000 0.257 128 I C 1.808 177.926 176.117 0.003 0.000 1.179 128 I CA 1.542 62.850 61.300 0.013 0.000 1.440 128 I CB -0.339 37.671 38.000 0.017 0.000 1.087 128 I HN 0.233 nan 8.210 nan 0.000 0.440 129 D N -0.929 119.488 120.400 0.029 0.000 2.333 129 D HA -0.170 4.469 4.640 -0.000 0.000 0.208 129 D C 1.762 177.951 176.300 -0.185 0.000 0.984 129 D CA 0.413 54.376 54.000 -0.062 0.000 0.873 129 D CB -0.322 40.553 40.800 0.124 0.000 0.935 129 D HN 0.579 nan 8.370 nan 0.000 0.521 130 W N 2.205 123.389 121.300 -0.193 0.000 2.358 130 W HA -0.093 4.567 4.660 -0.000 0.000 0.303 130 W C -1.285 175.092 176.519 -0.236 0.000 1.208 130 W CA 0.785 58.014 57.345 -0.193 0.000 1.274 130 W CB -0.838 28.550 29.460 -0.119 0.000 1.138 130 W HN 0.009 nan 8.180 nan 0.000 0.515 131 P HA -0.215 nan 4.420 nan 0.000 0.216 131 P C 1.781 178.700 177.300 -0.634 0.000 1.150 131 P CA 2.079 64.905 63.100 -0.456 0.000 0.843 131 P CB -0.226 31.335 31.700 -0.231 0.000 0.787 132 V N -1.314 118.173 119.914 -0.711 0.000 2.346 132 V HA -0.203 3.917 4.120 -0.000 0.000 0.244 132 V C 2.395 177.874 176.094 -1.025 0.000 1.037 132 V CA 1.702 63.418 62.300 -0.974 0.000 1.029 132 V CB -1.164 30.032 31.823 -1.044 0.000 0.663 132 V HN 0.066 nan 8.190 nan 0.000 0.454 133 M N -0.190 118.815 119.600 -0.993 0.000 2.144 133 M HA -0.276 4.204 4.480 -0.000 0.000 0.260 133 M C 2.212 177.953 176.300 -0.932 0.000 1.067 133 M CA 2.028 56.881 55.300 -0.745 0.000 1.095 133 M CB -0.531 31.838 32.600 -0.386 0.000 1.365 133 M HN 0.385 nan 8.290 nan 0.000 0.406 134 E N 0.557 119.879 120.200 -1.463 0.000 2.160 134 E HA -0.208 4.141 4.350 -0.000 0.000 0.195 134 E C 1.651 177.911 176.600 -0.566 0.000 0.991 134 E CA 1.223 56.874 56.400 -1.247 0.000 0.810 134 E CB 0.184 29.173 29.700 -1.185 0.000 0.742 134 E HN 0.478 nan 8.360 nan 0.000 0.466 135 K N 0.044 120.129 120.400 -0.525 0.000 2.284 135 K HA 0.048 4.367 4.320 -0.000 0.000 0.198 135 K C 0.873 177.381 176.600 -0.154 0.000 1.048 135 K CA 0.430 56.545 56.287 -0.287 0.000 0.987 135 K CB 0.712 33.053 32.500 -0.265 0.000 0.800 135 K HN 0.049 nan 8.250 nan 0.000 0.486 136 V N -1.767 118.014 119.914 -0.221 0.000 3.214 136 V HA 0.311 4.430 4.120 -0.000 0.000 0.306 136 V C 1.358 177.445 176.094 -0.012 0.000 1.078 136 V CA -0.117 62.151 62.300 -0.052 0.000 1.077 136 V CB 1.038 32.831 31.823 -0.051 0.000 1.121 136 V HN 0.189 nan 8.190 nan 0.000 0.468 137 G N 0.639 109.461 108.800 0.035 0.000 2.403 137 G HA2 0.045 4.005 3.960 -0.000 0.000 0.216 137 G HA3 0.045 4.005 3.960 -0.000 0.000 0.216 137 G C 0.326 175.250 174.900 0.040 0.000 1.154 137 G CA 0.937 46.058 45.100 0.034 0.000 0.784 137 G HN 0.744 nan 8.290 nan 0.000 0.538 138 L N 1.908 123.162 121.223 0.051 0.000 2.427 138 L HA 0.527 4.867 4.340 -0.000 0.000 0.264 138 L C -0.026 176.903 176.870 0.098 0.000 0.989 138 L CA -0.933 53.949 54.840 0.070 0.000 0.865 138 L CB 1.689 43.783 42.059 0.058 0.000 1.209 138 L HN 0.067 nan 8.230 nan 0.000 0.430 139 S N 3.681 119.448 115.700 0.112 0.000 2.525 139 S HA 0.860 5.330 4.470 -0.000 0.000 0.278 139 S C -0.402 174.319 174.600 0.202 0.000 1.234 139 S CA -0.642 57.650 58.200 0.153 0.000 1.058 139 S CB 1.688 64.979 63.200 0.152 0.000 0.983 139 S HN 0.372 nan 8.310 nan 0.000 0.495 140 V N 1.826 121.869 119.914 0.215 0.000 2.638 140 V HA 0.783 4.902 4.120 -0.000 0.000 0.306 140 V C 0.071 176.262 176.094 0.162 0.000 1.052 140 V CA -0.755 61.663 62.300 0.196 0.000 0.885 140 V CB 1.494 33.437 31.823 0.200 0.000 0.999 140 V HN 1.212 nan 8.190 nan 0.000 0.424 141 A N 4.002 126.877 122.820 0.092 0.000 2.317 141 A HA 0.841 5.160 4.320 -0.000 0.000 0.327 141 A C -0.087 177.495 177.584 -0.003 0.000 1.178 141 A CA -0.557 51.516 52.037 0.061 0.000 0.817 141 A CB 1.439 20.461 19.000 0.036 0.000 1.189 141 A HN 1.424 nan 8.150 nan 0.000 0.489 142 V N 0.560 120.481 119.914 0.012 0.000 3.096 142 V HA 0.467 4.587 4.120 -0.000 0.000 0.306 142 V C 1.476 177.543 176.094 -0.046 0.000 1.088 142 V CA 0.317 62.605 62.300 -0.021 0.000 1.129 142 V CB 0.150 31.974 31.823 0.002 0.000 1.014 142 V HN 1.501 nan 8.190 nan 0.000 0.486 143 A N 2.283 125.064 122.820 -0.065 0.000 1.958 143 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 143 A C 1.453 179.008 177.584 -0.048 0.000 1.178 143 A CA 2.094 54.090 52.037 -0.069 0.000 0.642 143 A CB -0.823 18.143 19.000 -0.057 0.000 0.816 143 A HN 1.231 nan 8.150 nan 0.000 0.453 144 D N -1.131 119.251 120.400 -0.031 0.000 2.643 144 D HA 0.510 5.150 4.640 -0.000 0.000 0.244 144 D C 0.336 176.628 176.300 -0.012 0.000 1.257 144 D CA 0.269 54.254 54.000 -0.026 0.000 0.831 144 D CB -0.670 40.118 40.800 -0.020 0.000 1.043 144 D HN 0.388 nan 8.370 nan 0.000 0.488 145 A N 0.547 123.365 122.820 -0.003 0.000 2.409 145 A HA 0.091 4.410 4.320 -0.000 0.000 0.246 145 A C 0.491 178.095 177.584 0.033 0.000 1.099 145 A CA -0.312 51.745 52.037 0.033 0.000 0.789 145 A CB -0.059 18.966 19.000 0.043 0.000 1.053 145 A HN 0.519 nan 8.150 nan 0.000 0.503 146 H N 0.883 119.946 119.070 -0.012 0.000 3.064 146 H HA 0.010 4.566 4.556 -0.000 0.000 0.329 146 H C -1.656 173.649 175.328 -0.038 0.000 1.020 146 H CA -0.686 55.349 56.048 -0.022 0.000 1.402 146 H CB 0.701 30.453 29.762 -0.016 0.000 1.379 146 H HN 0.228 nan 8.280 nan 0.000 0.594 147 P HA -0.155 nan 4.420 nan 0.000 0.217 147 P C 1.678 178.975 177.300 -0.005 0.000 1.148 147 P CA 1.125 64.132 63.100 -0.155 0.000 0.828 147 P CB 0.194 31.754 31.700 -0.233 0.000 0.783 148 L N -2.177 119.172 121.223 0.209 0.000 2.240 148 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 148 L C 2.173 179.023 176.870 -0.034 0.000 1.106 148 L CA 0.531 55.431 54.840 0.099 0.000 0.793 148 L CB -0.536 41.602 42.059 0.130 0.000 0.927 148 L HN 0.021 nan 8.230 nan 0.000 0.446 149 L N -0.022 121.212 121.223 0.017 0.000 2.131 149 L HA -0.096 4.244 4.340 -0.000 0.000 0.206 149 L C 2.268 179.078 176.870 -0.101 0.000 1.087 149 L CA 1.452 56.248 54.840 -0.073 0.000 0.767 149 L CB -0.173 41.903 42.059 0.030 0.000 0.917 149 L HN 0.055 nan 8.230 nan 0.000 0.441 150 I N 0.401 120.938 120.570 -0.055 0.000 2.113 150 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 150 I C -0.358 175.708 176.117 -0.085 0.000 1.064 150 I CA 1.533 62.796 61.300 -0.061 0.000 1.320 150 I CB -1.620 36.346 38.000 -0.058 0.000 1.028 150 I HN 0.292 nan 8.210 nan 0.000 0.406 151 P HA -0.088 nan 4.420 nan 0.000 0.226 151 P C 1.177 178.388 177.300 -0.149 0.000 1.153 151 P CA 1.189 64.224 63.100 -0.109 0.000 0.777 151 P CB -0.084 31.551 31.700 -0.109 0.000 0.794 152 R N -0.525 119.818 120.500 -0.261 0.000 2.200 152 R HA 0.247 4.587 4.340 -0.000 0.000 0.208 152 R C 1.052 177.281 176.300 -0.120 0.000 1.033 152 R CA 0.177 56.014 56.100 -0.438 0.000 1.000 152 R CB -0.294 29.278 30.300 -1.212 0.000 0.906 152 R HN 0.114 nan 8.270 nan 0.000 0.462 153 A N 1.347 124.172 122.820 0.009 0.000 2.340 153 A HA 0.092 4.412 4.320 -0.000 0.000 0.268 153 A C 0.238 177.907 177.584 0.141 0.000 1.100 153 A CA -0.583 51.555 52.037 0.167 0.000 0.803 153 A CB 0.493 19.575 19.000 0.136 0.000 1.043 153 A HN 0.023 nan 8.150 nan 0.000 0.488 154 D N -0.692 119.817 120.400 0.182 0.000 2.123 154 D HA -0.101 4.538 4.640 -0.000 0.000 0.196 154 D C -0.160 176.266 176.300 0.209 0.000 0.992 154 D CA 2.206 56.306 54.000 0.166 0.000 0.833 154 D CB -0.043 40.849 40.800 0.154 0.000 0.954 154 D HN 0.545 nan 8.370 nan 0.000 0.455 155 Y N -0.176 120.159 120.300 0.058 0.000 2.457 155 Y HA 0.390 4.940 4.550 -0.000 0.000 0.343 155 Y C -1.374 174.547 175.900 0.035 0.000 0.994 155 Y CA -1.027 57.096 58.100 0.039 0.000 1.031 155 Y CB 1.645 40.125 38.460 0.033 0.000 1.246 155 Y HN -0.386 nan 8.280 nan 0.000 0.449 156 V N 5.386 124.933 119.914 -0.612 0.000 2.384 156 V HA 0.341 4.461 4.120 -0.000 0.000 0.287 156 V C 0.054 175.627 176.094 -0.869 0.000 1.020 156 V CA -0.610 61.387 62.300 -0.506 0.000 0.850 156 V CB 1.461 33.125 31.823 -0.265 0.000 0.987 156 V HN 0.903 nan 8.190 nan 0.000 0.436 157 T N 2.584 116.811 114.554 -0.546 0.000 2.900 157 T HA 0.196 4.546 4.350 -0.000 0.000 0.307 157 T C 1.038 175.585 174.700 -0.255 0.000 1.065 157 T CA -0.171 61.695 62.100 -0.390 0.000 1.105 157 T CB 0.987 69.770 68.868 -0.142 0.000 0.979 157 T HN 0.510 nan 8.240 nan 0.000 0.544 158 R N 0.559 120.968 120.500 -0.152 0.000 2.119 158 R HA 0.272 4.612 4.340 -0.000 0.000 0.222 158 R C 0.604 176.884 176.300 -0.033 0.000 1.088 158 R CA 0.629 56.698 56.100 -0.052 0.000 0.984 158 R CB -0.222 30.113 30.300 0.059 0.000 0.884 158 R HN 0.614 nan 8.270 nan 0.000 0.447 159 I N 0.865 121.400 120.570 -0.058 0.000 2.440 159 I HA 0.289 4.458 4.170 -0.000 0.000 0.294 159 I C 0.554 176.654 176.117 -0.028 0.000 0.995 159 I CA -1.431 59.855 61.300 -0.023 0.000 1.306 159 I CB 0.805 38.797 38.000 -0.015 0.000 1.407 159 I HN 0.056 nan 8.210 nan 0.000 0.501 160 A N 4.234 127.050 122.820 -0.007 0.000 2.366 160 A HA 0.517 4.837 4.320 -0.000 0.000 0.249 160 A C 0.878 178.464 177.584 0.003 0.000 1.084 160 A CA -0.060 51.974 52.037 -0.006 0.000 0.794 160 A CB -0.130 18.870 19.000 0.000 0.000 1.034 160 A HN 0.935 nan 8.150 nan 0.000 0.491 161 G N -0.530 108.273 108.800 0.006 0.000 2.178 161 G HA2 0.471 4.431 3.960 -0.000 0.000 0.244 161 G HA3 0.471 4.431 3.960 -0.000 0.000 0.244 161 G C 1.266 176.178 174.900 0.020 0.000 1.213 161 G CA 0.575 45.685 45.100 0.016 0.000 0.912 161 G HN 2.369 nan 8.290 nan 0.000 0.474 162 G N 2.457 111.276 108.800 0.031 0.000 2.179 162 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.260 162 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.260 162 G C 1.205 176.130 174.900 0.042 0.000 0.977 162 G CA 0.546 45.667 45.100 0.036 0.000 0.641 162 G HN 0.763 nan 8.290 nan 0.000 0.533 163 R N -0.168 120.355 120.500 0.038 0.000 2.508 163 R HA 0.436 4.775 4.340 -0.000 0.000 0.300 163 R C 1.547 177.878 176.300 0.052 0.000 0.970 163 R CA 0.849 56.974 56.100 0.042 0.000 1.102 163 R CB 0.734 31.054 30.300 0.033 0.000 1.246 163 R HN 1.351 nan 8.270 nan 0.000 0.539 164 G N 0.304 109.135 108.800 0.052 0.000 2.155 164 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.130 164 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.130 164 G C 0.886 175.794 174.900 0.014 0.000 1.027 164 G CA 0.098 45.233 45.100 0.058 0.000 0.705 164 G HN 0.293 nan 8.290 nan 0.000 0.496 165 A N -0.106 122.713 122.820 -0.001 0.000 1.908 165 A HA 0.204 4.524 4.320 -0.000 0.000 0.218 165 A C 2.553 180.127 177.584 -0.018 0.000 1.181 165 A CA 2.678 54.696 52.037 -0.033 0.000 0.627 165 A CB -0.427 18.566 19.000 -0.012 0.000 0.818 165 A HN 1.071 nan 8.150 nan 0.000 0.445 166 V N 0.030 119.955 119.914 0.017 0.000 2.307 166 V HA -0.239 3.881 4.120 -0.000 0.000 0.245 166 V C 2.648 178.764 176.094 0.036 0.000 1.045 166 V CA 2.319 64.636 62.300 0.028 0.000 1.024 166 V CB -0.828 31.021 31.823 0.044 0.000 0.651 166 V HN 0.666 nan 8.190 nan 0.000 0.449 167 R N 0.971 121.507 120.500 0.059 0.000 2.113 167 R HA -0.250 4.090 4.340 -0.000 0.000 0.244 167 R C 2.233 178.577 176.300 0.074 0.000 1.142 167 R CA 2.443 58.604 56.100 0.101 0.000 0.953 167 R CB -0.819 29.569 30.300 0.146 0.000 0.860 167 R HN 0.670 nan 8.270 nan 0.000 0.438 168 E N -0.729 119.428 120.200 -0.072 0.000 2.085 168 E HA -0.168 4.181 4.350 -0.000 0.000 0.194 168 E C 1.734 178.266 176.600 -0.113 0.000 0.994 168 E CA 1.787 57.968 56.400 -0.366 0.000 0.801 168 E CB 0.018 29.283 29.700 -0.725 0.000 0.743 168 E HN 0.261 nan 8.360 nan 0.000 0.453 169 V N 0.417 120.313 119.914 -0.029 0.000 2.307 169 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 169 V C 2.579 178.684 176.094 0.019 0.000 1.045 169 V CA 1.589 63.897 62.300 0.014 0.000 1.024 169 V CB -0.470 31.378 31.823 0.042 0.000 0.651 169 V HN 0.544 nan 8.190 nan 0.000 0.449 170 C N 0.213 119.536 119.300 0.038 0.000 2.413 170 C HA -0.195 4.265 4.460 -0.000 0.000 0.276 170 C C 2.557 177.588 174.990 0.068 0.000 1.236 170 C CA 1.068 60.116 59.018 0.050 0.000 1.735 170 C CB -1.122 26.655 27.740 0.062 0.000 2.031 170 C HN 0.593 nan 8.230 nan 0.000 0.474 171 D N 0.460 120.929 120.400 0.115 0.000 2.133 171 D HA -0.129 4.511 4.640 -0.000 0.000 0.195 171 D C 1.882 178.244 176.300 0.102 0.000 0.997 171 D CA 1.018 55.111 54.000 0.155 0.000 0.840 171 D CB -0.564 40.422 40.800 0.310 0.000 0.947 171 D HN 0.366 nan 8.370 nan 0.000 0.452 172 L N 0.564 121.821 121.223 0.057 0.000 2.027 172 L HA -0.097 4.242 4.340 -0.000 0.000 0.206 172 L C 2.208 179.065 176.870 -0.022 0.000 1.074 172 L CA 1.371 56.200 54.840 -0.017 0.000 0.745 172 L CB -0.585 41.390 42.059 -0.140 0.000 0.898 172 L HN 0.023 nan 8.230 nan 0.000 0.433 173 L N -1.186 120.030 121.223 -0.012 0.000 2.012 173 L HA -0.269 4.071 4.340 -0.000 0.000 0.210 173 L C 2.574 179.447 176.870 0.006 0.000 1.073 173 L CA 1.588 56.425 54.840 -0.005 0.000 0.748 173 L CB -0.783 41.278 42.059 0.004 0.000 0.891 173 L HN 0.316 nan 8.230 nan 0.000 0.431 174 L N -0.751 120.484 121.223 0.020 0.000 2.017 174 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 174 L C 2.588 179.471 176.870 0.021 0.000 1.073 174 L CA 0.777 55.631 54.840 0.023 0.000 0.745 174 L CB -0.533 41.547 42.059 0.035 0.000 0.894 174 L HN 0.221 nan 8.230 nan 0.000 0.432 175 L N 0.408 121.647 121.223 0.026 0.000 1.989 175 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 175 L C 2.648 179.523 176.870 0.007 0.000 1.071 175 L CA 2.148 57.000 54.840 0.020 0.000 0.749 175 L CB -0.804 41.271 42.059 0.026 0.000 0.890 175 L HN 0.168 nan 8.230 nan 0.000 0.431 176 A N -1.337 121.482 122.820 -0.002 0.000 1.978 176 A HA -0.251 4.069 4.320 -0.000 0.000 0.220 176 A C 2.111 179.694 177.584 -0.002 0.000 1.170 176 A CA 1.938 53.970 52.037 -0.008 0.000 0.636 176 A CB -0.546 18.442 19.000 -0.019 0.000 0.810 176 A HN 0.728 nan 8.150 nan 0.000 0.448 177 Q N -1.638 118.163 119.800 0.002 0.000 2.319 177 Q HA 0.299 4.639 4.340 -0.000 0.000 0.202 177 Q C 0.853 176.856 176.000 0.005 0.000 0.896 177 Q CA 0.221 56.026 55.803 0.003 0.000 0.942 177 Q CB 0.256 28.996 28.738 0.003 0.000 1.083 177 Q HN 0.830 nan 8.270 nan 0.000 0.510 178 G N 1.949 110.753 108.800 0.007 0.000 2.246 178 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.273 178 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.273 178 G C 0.417 175.323 174.900 0.010 0.000 1.055 178 G CA 0.688 45.793 45.100 0.008 0.000 0.851 178 G HN 0.333 nan 8.290 nan 0.000 0.500 179 K N -1.307 119.100 120.400 0.012 0.000 2.438 179 K HA 0.357 4.676 4.320 -0.000 0.000 0.206 179 K C 2.057 178.669 176.600 0.020 0.000 1.081 179 K CA -0.109 56.185 56.287 0.012 0.000 1.053 179 K CB 0.354 32.859 32.500 0.008 0.000 0.908 179 K HN 0.234 nan 8.250 nan 0.000 0.556 180 L N 1.742 122.981 121.223 0.027 0.000 2.056 180 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 180 L C 1.232 178.128 176.870 0.045 0.000 1.078 180 L CA 1.989 56.855 54.840 0.042 0.000 0.749 180 L CB -0.100 41.986 42.059 0.045 0.000 0.901 180 L HN 0.088 nan 8.230 nan 0.000 0.433 181 D N -0.395 120.024 120.400 0.032 0.000 2.097 181 D HA -0.146 4.493 4.640 -0.000 0.000 0.195 181 D C 1.899 178.219 176.300 0.033 0.000 0.989 181 D CA 1.165 55.183 54.000 0.030 0.000 0.827 181 D CB -0.058 40.754 40.800 0.020 0.000 0.966 181 D HN 0.363 nan 8.370 nan 0.000 0.456 182 E N 0.379 120.594 120.200 0.025 0.000 2.478 182 E HA 0.175 4.525 4.350 -0.000 0.000 0.194 182 E C 0.436 177.047 176.600 0.018 0.000 1.045 182 E CA -0.096 56.316 56.400 0.020 0.000 0.868 182 E CB -0.094 29.613 29.700 0.012 0.000 0.885 182 E HN 0.126 nan 8.360 nan 0.000 0.505 183 A N 2.047 124.881 122.820 0.023 0.000 2.540 183 A HA 0.137 4.456 4.320 -0.000 0.000 0.239 183 A C 0.273 177.855 177.584 -0.004 0.000 1.061 183 A CA 0.338 52.376 52.037 0.002 0.000 0.758 183 A CB 0.278 19.286 19.000 0.013 0.000 0.991 183 A HN -0.170 nan 8.150 nan 0.000 0.502 184 K N 1.378 121.734 120.400 -0.072 0.000 2.427 184 K HA 0.689 5.009 4.320 -0.000 0.000 0.252 184 K C 0.023 176.451 176.600 -0.287 0.000 0.931 184 K CA -0.060 56.165 56.287 -0.103 0.000 0.793 184 K CB 2.274 34.754 32.500 -0.034 0.000 1.211 184 K HN 0.958 nan 8.250 nan 0.000 0.426 185 G N 1.051 109.533 108.800 -0.529 0.000 2.870 185 G HA2 0.542 4.502 3.960 -0.000 0.000 0.299 185 G HA3 0.542 4.502 3.960 -0.000 0.000 0.299 185 G C -1.574 173.165 174.900 -0.269 0.000 1.324 185 G CA -0.462 44.265 45.100 -0.622 0.000 0.808 185 G HN 0.301 nan 8.290 nan 0.000 0.535 186 Q N -0.298 119.431 119.800 -0.119 0.000 2.340 186 Q HA 0.602 4.942 4.340 -0.000 0.000 0.268 186 Q C -0.435 175.701 176.000 0.227 0.000 1.031 186 Q CA -0.469 55.397 55.803 0.105 0.000 0.804 186 Q CB 2.149 30.908 28.738 0.035 0.000 1.286 186 Q HN 0.375 nan 8.270 nan 0.000 0.448 187 S N 3.484 119.365 115.700 0.302 0.000 3.530 187 S HA 0.460 4.930 4.470 -0.000 0.000 0.279 187 S C -0.275 174.396 174.600 0.118 0.000 1.280 187 S CA -0.308 58.028 58.200 0.228 0.000 0.946 187 S CB -0.938 62.331 63.200 0.115 0.000 1.501 187 S HN 0.532 nan 8.310 nan 0.000 0.498 188 I N 0.000 120.628 120.570 0.097 0.000 2.984 188 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 188 I CA 0.000 61.333 61.300 0.054 0.000 1.566 188 I CB 0.000 38.019 38.000 0.031 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494