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 2r8e_1_F 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 0.000 176.886 176.870 0.027 0.000 1.165 8 L CA 0.000 54.851 54.840 0.018 0.000 0.813 8 L CB 0.000 42.072 42.059 0.021 0.000 0.961 9 A N 1.069 123.903 122.820 0.024 0.000 2.401 9 A HA 0.761 5.079 4.320 -0.002 0.000 0.259 9 A C 0.735 178.339 177.584 0.033 0.000 1.103 9 A CA 0.575 52.629 52.037 0.029 0.000 0.789 9 A CB 0.101 19.111 19.000 0.018 0.000 1.035 9 A HN 1.912 nan 8.150 nan 0.000 0.491 10 T N -1.748 112.837 114.554 0.053 0.000 2.907 10 T HA 0.338 4.686 4.350 -0.002 0.000 0.290 10 T C 0.958 175.675 174.700 0.027 0.000 1.066 10 T CA -0.033 62.106 62.100 0.066 0.000 1.012 10 T CB 0.681 69.635 68.868 0.143 0.000 1.184 10 T HN 1.409 nan 8.240 nan 0.000 0.522 11 C N -0.162 119.106 119.300 -0.053 0.000 2.466 11 C HA 0.232 4.690 4.460 -0.002 0.000 0.283 11 C C 1.415 176.190 174.990 -0.359 0.000 1.472 11 C CA -0.223 58.656 59.018 -0.231 0.000 1.765 11 C CB -2.438 25.098 27.740 -0.341 0.000 1.724 11 C HN 0.802 nan 8.230 nan 0.000 0.560 12 Y N 1.734 122.065 120.300 0.051 0.000 2.467 12 Y HA 0.488 5.035 4.550 -0.005 0.000 0.250 12 Y C 1.499 177.440 175.900 0.069 0.000 1.155 12 Y CA 0.619 58.758 58.100 0.066 0.000 1.249 12 Y CB 0.013 38.535 38.460 0.104 0.000 1.146 12 Y HN 0.600 nan 8.280 nan 0.000 0.524 13 G N 0.014 108.916 108.800 0.170 0.000 2.406 13 G HA2 -0.031 3.927 3.960 -0.002 0.000 0.680 13 G HA3 -0.031 3.927 3.960 -0.002 0.000 0.680 13 G C -3.211 171.768 174.900 0.132 0.000 1.338 13 G CA -1.617 43.562 45.100 0.131 0.000 0.941 13 G HN -0.217 nan 8.290 nan 0.000 0.633 14 P HA 0.422 nan 4.420 nan 0.000 0.267 14 P C 0.350 177.718 177.300 0.114 0.000 1.200 14 P CA -0.049 63.102 63.100 0.085 0.000 0.772 14 P CB 1.137 32.875 31.700 0.064 0.000 0.855 15 V N -0.725 119.241 119.914 0.087 0.000 3.046 15 V HA 0.740 4.858 4.120 -0.002 0.000 0.316 15 V C -0.031 176.099 176.094 0.060 0.000 1.104 15 V CA -1.042 61.313 62.300 0.091 0.000 1.006 15 V CB 1.637 33.465 31.823 0.008 0.000 1.058 15 V HN 0.587 nan 8.190 nan 0.000 0.440 16 S N 1.782 117.522 115.700 0.067 0.000 2.593 16 S HA 0.565 5.034 4.470 -0.002 0.000 0.269 16 S C 1.377 175.994 174.600 0.027 0.000 1.334 16 S CA 0.077 58.306 58.200 0.048 0.000 1.015 16 S CB 1.205 64.440 63.200 0.058 0.000 0.912 16 S HN 1.965 nan 8.310 nan 0.000 0.541 17 A N 1.273 124.107 122.820 0.023 0.000 1.940 17 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 17 A C 1.812 179.405 177.584 0.014 0.000 1.176 17 A CA 2.061 54.108 52.037 0.015 0.000 0.631 17 A CB -1.296 17.713 19.000 0.016 0.000 0.814 17 A HN 0.972 nan 8.150 nan 0.000 0.446 18 D N -0.717 119.697 120.400 0.022 0.000 2.117 18 D HA -0.102 4.536 4.640 -0.002 0.000 0.197 18 D C 1.825 178.138 176.300 0.021 0.000 0.987 18 D CA 1.386 55.401 54.000 0.024 0.000 0.829 18 D CB -0.081 40.739 40.800 0.034 0.000 0.961 18 D HN 0.140 nan 8.370 nan 0.000 0.460 19 V N 0.267 120.194 119.914 0.021 0.000 2.343 19 V HA -0.228 3.890 4.120 -0.002 0.000 0.247 19 V C 2.425 178.494 176.094 -0.041 0.000 1.051 19 V CA 1.700 63.998 62.300 -0.003 0.000 1.036 19 V CB -0.465 31.355 31.823 -0.006 0.000 0.654 19 V HN 0.265 nan 8.190 nan 0.000 0.451 20 M N 0.557 120.135 119.600 -0.037 0.000 2.108 20 M HA -0.110 4.369 4.480 -0.002 0.000 0.261 20 M C 2.030 178.318 176.300 -0.020 0.000 1.066 20 M CA 2.199 57.476 55.300 -0.038 0.000 1.107 20 M CB -0.652 31.935 32.600 -0.023 0.000 1.356 20 M HN 0.279 nan 8.290 nan 0.000 0.406 21 A N -0.482 122.333 122.820 -0.007 0.000 1.930 21 A HA -0.179 4.140 4.320 -0.002 0.000 0.217 21 A C 2.140 179.725 177.584 0.001 0.000 1.175 21 A CA 1.837 53.874 52.037 0.000 0.000 0.627 21 A CB -0.590 18.413 19.000 0.006 0.000 0.815 21 A HN 0.568 nan 8.150 nan 0.000 0.443 22 K N -0.205 120.197 120.400 0.003 0.000 2.057 22 K HA -0.058 4.261 4.320 -0.002 0.000 0.207 22 K C 2.274 178.874 176.600 0.001 0.000 1.049 22 K CA 1.175 57.467 56.287 0.009 0.000 0.931 22 K CB -0.332 32.179 32.500 0.019 0.000 0.714 22 K HN 0.426 nan 8.250 nan 0.000 0.440 23 A N 1.563 124.373 122.820 -0.017 0.000 1.972 23 A HA -0.203 4.116 4.320 -0.002 0.000 0.219 23 A C 2.085 179.662 177.584 -0.012 0.000 1.169 23 A CA 1.390 53.412 52.037 -0.025 0.000 0.635 23 A CB -0.345 18.619 19.000 -0.060 0.000 0.810 23 A HN 0.259 nan 8.150 nan 0.000 0.446 24 E N 0.386 120.580 120.200 -0.009 0.000 2.204 24 E HA -0.171 4.177 4.350 -0.002 0.000 0.195 24 E C 0.842 177.442 176.600 0.001 0.000 0.990 24 E CA 0.872 57.270 56.400 -0.004 0.000 0.821 24 E CB -0.212 29.487 29.700 -0.002 0.000 0.750 24 E HN 0.544 nan 8.360 nan 0.000 0.477 25 N N 0.419 119.121 118.700 0.004 0.000 2.280 25 N HA 0.030 4.768 4.740 -0.002 0.000 0.192 25 N C -0.138 175.377 175.510 0.010 0.000 1.109 25 N CA -0.052 53.002 53.050 0.007 0.000 0.855 25 N CB 0.403 38.896 38.487 0.009 0.000 0.974 25 N HN 0.093 nan 8.380 nan 0.000 0.482 26 I N 1.408 121.984 120.570 0.010 0.000 2.396 26 I HA 0.123 4.292 4.170 -0.002 0.000 0.289 26 I C 1.402 177.526 176.117 0.011 0.000 1.056 26 I CA 0.157 61.465 61.300 0.015 0.000 1.365 26 I CB 1.097 39.107 38.000 0.017 0.000 1.407 26 I HN -0.106 nan 8.210 nan 0.000 0.509 27 R N 4.355 124.862 120.500 0.011 0.000 2.373 27 R HA 0.295 4.634 4.340 -0.002 0.000 0.221 27 R C -0.471 175.831 176.300 0.003 0.000 0.893 27 R CA -0.166 55.936 56.100 0.004 0.000 1.049 27 R CB 0.718 31.017 30.300 -0.002 0.000 1.119 27 R HN 0.418 nan 8.270 nan 0.000 0.535 28 L N 0.992 122.222 121.223 0.011 0.000 2.470 28 L HA 0.451 4.789 4.340 -0.002 0.000 0.268 28 L C -1.777 175.111 176.870 0.029 0.000 0.964 28 L CA -1.024 53.822 54.840 0.010 0.000 0.839 28 L CB 1.966 44.025 42.059 -0.001 0.000 1.276 28 L HN -0.148 nan 8.230 nan 0.000 0.403 29 L N 6.380 127.615 121.223 0.020 0.000 2.294 29 L HA 0.653 4.991 4.340 -0.002 0.000 0.283 29 L C -1.133 175.731 176.870 -0.009 0.000 1.015 29 L CA -0.049 54.799 54.840 0.012 0.000 0.831 29 L CB 0.972 43.035 42.059 0.007 0.000 1.217 29 L HN 0.565 nan 8.230 nan 0.000 0.420 30 I N 5.994 126.540 120.570 -0.041 0.000 2.359 30 I HA 0.385 4.554 4.170 -0.002 0.000 0.294 30 I C -0.654 175.225 176.117 -0.397 0.000 0.987 30 I CA -0.575 60.642 61.300 -0.139 0.000 1.225 30 I CB 1.395 39.364 38.000 -0.051 0.000 1.366 30 I HN 0.466 nan 8.210 nan 0.000 0.466 31 L N 4.766 125.798 121.223 -0.318 0.000 2.362 31 L HA 0.427 4.766 4.340 -0.002 0.000 0.275 31 L C -0.380 176.325 176.870 -0.276 0.000 0.998 31 L CA -0.790 53.868 54.840 -0.304 0.000 0.820 31 L CB 1.902 43.902 42.059 -0.098 0.000 1.270 31 L HN 0.519 nan 8.230 nan 0.000 0.415 32 D N 1.202 121.438 120.400 -0.272 0.000 2.368 32 D HA 0.178 4.817 4.640 -0.002 0.000 0.240 32 D C 0.493 176.809 176.300 0.026 0.000 1.169 32 D CA -0.203 53.775 54.000 -0.037 0.000 0.906 32 D CB 1.682 42.522 40.800 0.068 0.000 1.187 32 D HN 0.180 nan 8.370 nan 0.000 0.435 33 V N 0.942 120.902 119.914 0.076 0.000 2.398 33 V HA 0.023 4.142 4.120 -0.002 0.000 0.236 33 V C 0.345 176.482 176.094 0.071 0.000 1.054 33 V CA 0.783 63.150 62.300 0.112 0.000 1.060 33 V CB -0.353 31.563 31.823 0.154 0.000 0.707 33 V HN 0.590 nan 8.190 nan 0.000 0.480 34 D N 0.713 121.145 120.400 0.054 0.000 2.339 34 D HA 0.403 5.042 4.640 -0.002 0.000 0.256 34 D C 1.037 177.353 176.300 0.028 0.000 1.214 34 D CA 1.303 55.316 54.000 0.022 0.000 0.877 34 D CB 0.939 41.750 40.800 0.019 0.000 1.111 34 D HN 0.571 nan 8.370 nan 0.000 0.478 35 G N 1.243 110.052 108.800 0.015 0.000 2.194 35 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.236 35 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.236 35 G C 0.807 175.726 174.900 0.032 0.000 0.987 35 G CA 0.253 45.367 45.100 0.023 0.000 0.635 35 G HN 0.471 nan 8.290 nan 0.000 0.520 36 V N -0.087 119.850 119.914 0.038 0.000 3.134 36 V HA 0.355 4.473 4.120 -0.002 0.000 0.222 36 V C 2.331 178.457 176.094 0.053 0.000 1.247 36 V CA 1.184 63.509 62.300 0.042 0.000 1.281 36 V CB -0.127 31.718 31.823 0.037 0.000 1.169 36 V HN 0.190 nan 8.190 nan 0.000 0.512 37 L N 1.153 122.424 121.223 0.079 0.000 2.492 37 L HA 0.153 4.492 4.340 -0.002 0.000 0.223 37 L C 0.982 177.898 176.870 0.077 0.000 1.132 37 L CA 0.711 55.635 54.840 0.141 0.000 0.850 37 L CB 0.075 42.297 42.059 0.273 0.000 0.966 37 L HN 0.527 nan 8.230 nan 0.000 0.454 38 S N -2.594 113.102 115.700 -0.007 0.000 2.704 38 S HA 0.239 4.708 4.470 -0.002 0.000 0.296 38 S C 0.008 174.595 174.600 -0.023 0.000 1.138 38 S CA -0.550 57.607 58.200 -0.072 0.000 0.875 38 S CB 1.564 64.666 63.200 -0.162 0.000 1.151 38 S HN 0.160 nan 8.310 nan 0.000 0.500 39 D N -0.872 119.516 120.400 -0.019 0.000 2.325 39 D HA 0.265 4.904 4.640 -0.002 0.000 0.234 39 D C 1.323 177.615 176.300 -0.013 0.000 1.122 39 D CA 0.522 54.520 54.000 -0.005 0.000 0.850 39 D CB -0.582 40.221 40.800 0.005 0.000 0.921 39 D HN 1.397 nan 8.370 nan 0.000 0.513 40 G N -0.161 108.626 108.800 -0.022 0.000 2.175 40 G HA2 -0.234 3.724 3.960 -0.002 0.000 0.244 40 G HA3 -0.234 3.724 3.960 -0.002 0.000 0.244 40 G C 0.022 174.893 174.900 -0.048 0.000 0.982 40 G CA 0.125 45.211 45.100 -0.023 0.000 0.641 40 G HN 0.398 nan 8.290 nan 0.000 0.527 41 L N 1.266 122.451 121.223 -0.064 0.000 2.357 41 L HA 0.618 4.957 4.340 -0.002 0.000 0.273 41 L C 0.264 177.060 176.870 -0.125 0.000 1.080 41 L CA -0.981 53.775 54.840 -0.142 0.000 0.803 41 L CB 1.116 43.042 42.059 -0.221 0.000 1.174 41 L HN -0.047 nan 8.230 nan 0.000 0.443 42 I N 2.624 123.084 120.570 -0.183 0.000 2.418 42 I HA 0.273 4.442 4.170 -0.002 0.000 0.287 42 I C -0.586 175.428 176.117 -0.172 0.000 1.008 42 I CA -0.593 60.654 61.300 -0.089 0.000 1.104 42 I CB 1.269 39.239 38.000 -0.050 0.000 1.264 42 I HN 0.366 nan 8.210 nan 0.000 0.438 43 Y N 6.356 126.639 120.300 -0.027 0.000 2.326 43 Y HA 0.548 5.097 4.550 -0.003 0.000 0.337 43 Y C 0.401 176.296 175.900 -0.009 0.000 1.023 43 Y CA -0.241 57.849 58.100 -0.018 0.000 1.143 43 Y CB 1.405 39.853 38.460 -0.020 0.000 1.183 43 Y HN 0.401 nan 8.280 nan 0.000 0.485 44 M N 2.606 122.264 119.600 0.097 0.000 2.464 44 M HA 0.632 5.111 4.480 -0.002 0.000 0.308 44 M C 0.102 176.439 176.300 0.062 0.000 1.127 44 M CA -0.625 54.712 55.300 0.062 0.000 0.913 44 M CB 2.450 35.064 32.600 0.022 0.000 1.689 44 M HN 0.803 nan 8.290 nan 0.000 0.445 45 G N 0.415 109.245 108.800 0.051 0.000 2.685 45 G HA2 0.362 4.320 3.960 -0.002 0.000 0.298 45 G HA3 0.362 4.320 3.960 -0.002 0.000 0.298 45 G C 0.038 174.955 174.900 0.028 0.000 1.277 45 G CA -0.568 44.556 45.100 0.042 0.000 0.986 45 G HN 0.715 nan 8.290 nan 0.000 0.487 46 N N -0.413 118.302 118.700 0.024 0.000 2.459 46 N HA -0.070 4.669 4.740 -0.002 0.000 0.181 46 N C 1.130 176.650 175.510 0.016 0.000 1.046 46 N CA 0.607 53.668 53.050 0.018 0.000 0.904 46 N CB 0.110 38.606 38.487 0.015 0.000 0.964 46 N HN 0.564 nan 8.380 nan 0.000 0.444 47 N N -0.402 118.309 118.700 0.018 0.000 2.251 47 N HA 0.183 4.922 4.740 -0.002 0.000 0.217 47 N C 0.642 176.162 175.510 0.017 0.000 1.124 47 N CA 0.184 53.244 53.050 0.016 0.000 0.843 47 N CB 0.729 39.225 38.487 0.015 0.000 1.024 47 N HN 0.100 nan 8.380 nan 0.000 0.501 48 G N 1.013 109.825 108.800 0.020 0.000 2.159 48 G HA2 -0.297 3.662 3.960 -0.002 0.000 0.256 48 G HA3 -0.297 3.662 3.960 -0.002 0.000 0.256 48 G C -0.210 174.706 174.900 0.027 0.000 0.977 48 G CA -0.110 45.003 45.100 0.022 0.000 0.652 48 G HN 0.372 nan 8.290 nan 0.000 0.531 49 E N 0.471 120.689 120.200 0.029 0.000 2.415 49 E HA 0.515 4.864 4.350 -0.002 0.000 0.262 49 E C 0.380 177.008 176.600 0.047 0.000 1.038 49 E CA 0.367 56.787 56.400 0.035 0.000 0.921 49 E CB 0.851 30.570 29.700 0.033 0.000 0.950 49 E HN 0.509 nan 8.360 nan 0.000 0.438 50 E N 2.378 122.609 120.200 0.052 0.000 2.292 50 E HA 0.336 4.685 4.350 -0.002 0.000 0.272 50 E C -1.430 175.213 176.600 0.072 0.000 0.881 50 E CA -0.663 55.778 56.400 0.069 0.000 0.754 50 E CB 0.834 30.570 29.700 0.060 0.000 1.201 50 E HN 0.245 nan 8.360 nan 0.000 0.425 51 L N 2.750 124.034 121.223 0.101 0.000 2.354 51 L HA 0.631 4.970 4.340 -0.002 0.000 0.264 51 L C -0.394 176.534 176.870 0.096 0.000 1.008 51 L CA -0.870 54.005 54.840 0.058 0.000 0.819 51 L CB 1.780 43.806 42.059 -0.055 0.000 1.339 51 L HN 0.609 nan 8.230 nan 0.000 0.420 52 K N 0.526 120.930 120.400 0.007 0.000 2.469 52 K HA 0.794 5.113 4.320 -0.002 0.000 0.254 52 K C -1.388 175.061 176.600 -0.252 0.000 0.939 52 K CA -0.525 55.699 56.287 -0.105 0.000 0.812 52 K CB 2.834 35.197 32.500 -0.228 0.000 1.301 52 K HN 0.768 nan 8.250 nan 0.000 0.433 53 A N 3.367 125.998 122.820 -0.315 0.000 2.303 53 A HA 0.695 5.014 4.320 -0.002 0.000 0.320 53 A C -1.291 176.031 177.584 -0.436 0.000 1.192 53 A CA -0.550 51.331 52.037 -0.260 0.000 0.821 53 A CB 0.112 19.047 19.000 -0.109 0.000 1.188 53 A HN 0.535 nan 8.150 nan 0.000 0.492 54 F N 0.634 120.599 119.950 0.026 0.000 2.541 54 F HA 0.475 5.001 4.527 -0.002 0.000 0.331 54 F C 0.566 176.383 175.800 0.028 0.000 1.057 54 F CA -0.623 57.395 58.000 0.030 0.000 0.975 54 F CB 1.924 40.940 39.000 0.026 0.000 1.246 54 F HN 0.660 nan 8.300 nan 0.000 0.484 55 N N -0.211 118.632 118.700 0.238 0.000 2.408 55 N HA 0.350 5.089 4.740 -0.002 0.000 0.280 55 N C 0.629 176.220 175.510 0.135 0.000 1.002 55 N CA -0.582 52.553 53.050 0.143 0.000 0.907 55 N CB 1.654 40.207 38.487 0.109 0.000 1.161 55 N HN 0.519 nan 8.380 nan 0.000 0.488 56 V N 2.240 122.218 119.914 0.107 0.000 2.490 56 V HA -0.127 3.992 4.120 -0.002 0.000 0.250 56 V C 1.871 178.033 176.094 0.113 0.000 1.061 56 V CA 1.267 63.626 62.300 0.099 0.000 1.064 56 V CB -0.536 31.334 31.823 0.078 0.000 0.670 56 V HN 0.659 nan 8.190 nan 0.000 0.461 57 R N 0.281 120.840 120.500 0.098 0.000 2.148 57 R HA -0.064 4.275 4.340 -0.002 0.000 0.223 57 R C 1.999 178.388 176.300 0.147 0.000 1.088 57 R CA 1.394 57.557 56.100 0.106 0.000 0.985 57 R CB -0.462 29.874 30.300 0.059 0.000 0.880 57 R HN 0.553 nan 8.270 nan 0.000 0.451 58 D N 0.119 120.595 120.400 0.127 0.000 2.144 58 D HA -0.089 4.550 4.640 -0.002 0.000 0.200 58 D C 1.905 178.273 176.300 0.114 0.000 0.978 58 D CA 1.403 55.476 54.000 0.120 0.000 0.833 58 D CB -0.448 40.422 40.800 0.116 0.000 0.961 58 D HN 0.321 nan 8.370 nan 0.000 0.470 59 G N -0.126 108.739 108.800 0.109 0.000 2.446 59 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.217 59 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.217 59 G C 1.623 176.580 174.900 0.096 0.000 1.168 59 G CA 0.789 45.933 45.100 0.074 0.000 0.771 59 G HN 0.300 nan 8.290 nan 0.000 0.551 60 Y N 1.904 122.218 120.300 0.025 0.000 2.181 60 Y HA -0.048 4.501 4.550 -0.002 0.000 0.288 60 Y C 2.803 178.719 175.900 0.028 0.000 1.146 60 Y CA 1.724 59.839 58.100 0.025 0.000 1.164 60 Y CB -0.517 37.962 38.460 0.031 0.000 0.982 60 Y HN 0.131 nan 8.280 nan 0.000 0.515 61 G N 0.248 109.197 108.800 0.250 0.000 2.418 61 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.217 61 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.217 61 G C 1.729 176.656 174.900 0.045 0.000 1.158 61 G CA 1.309 46.503 45.100 0.156 0.000 0.771 61 G HN 0.493 nan 8.290 nan 0.000 0.545 62 I N 0.149 120.738 120.570 0.033 0.000 2.226 62 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 62 I C 2.976 179.071 176.117 -0.036 0.000 1.100 62 I CA 0.796 62.096 61.300 0.001 0.000 1.374 62 I CB -0.101 37.899 38.000 0.001 0.000 1.057 62 I HN 0.003 nan 8.210 nan 0.000 0.413 63 R N 0.121 120.576 120.500 -0.075 0.000 2.081 63 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 63 R C 2.365 178.578 176.300 -0.144 0.000 1.131 63 R CA 1.312 57.340 56.100 -0.120 0.000 0.960 63 R CB -1.380 28.817 30.300 -0.172 0.000 0.856 63 R HN 0.411 nan 8.270 nan 0.000 0.436 64 C N 0.342 119.530 119.300 -0.187 0.000 2.413 64 C HA -0.073 4.385 4.460 -0.002 0.000 0.276 64 C C 2.905 177.859 174.990 -0.059 0.000 1.236 64 C CA 0.827 59.761 59.018 -0.141 0.000 1.735 64 C CB -1.106 26.574 27.740 -0.100 0.000 2.031 64 C HN 0.560 nan 8.230 nan 0.000 0.474 65 A N 0.238 123.040 122.820 -0.031 0.000 1.858 65 A HA -0.129 4.190 4.320 -0.002 0.000 0.216 65 A C 2.094 179.670 177.584 -0.013 0.000 1.190 65 A CA 1.550 53.582 52.037 -0.010 0.000 0.617 65 A CB -0.720 18.282 19.000 0.004 0.000 0.827 65 A HN 0.606 nan 8.150 nan 0.000 0.443 66 L N -0.015 121.196 121.223 -0.020 0.000 2.191 66 L HA -0.140 4.199 4.340 -0.002 0.000 0.212 66 L C 2.486 179.344 176.870 -0.019 0.000 1.103 66 L CA 1.681 56.513 54.840 -0.013 0.000 0.769 66 L CB -0.519 41.530 42.059 -0.017 0.000 0.908 66 L HN 0.667 nan 8.230 nan 0.000 0.438 67 T N -6.220 108.313 114.554 -0.035 0.000 3.122 67 T HA 0.110 4.458 4.350 -0.002 0.000 0.250 67 T C 1.022 175.707 174.700 -0.025 0.000 1.067 67 T CA 0.049 62.129 62.100 -0.034 0.000 0.966 67 T CB 0.280 69.116 68.868 -0.053 0.000 1.002 67 T HN 0.051 nan 8.240 nan 0.000 0.542 68 S N 1.663 117.352 115.700 -0.018 0.000 2.843 68 S HA 0.298 4.767 4.470 -0.002 0.000 0.249 68 S C -0.064 174.534 174.600 -0.004 0.000 1.047 68 S CA -0.385 57.809 58.200 -0.010 0.000 1.042 68 S CB -0.108 63.087 63.200 -0.008 0.000 0.936 68 S HN 0.541 nan 8.310 nan 0.000 0.531 69 D N 1.375 121.773 120.400 -0.003 0.000 2.870 69 D HA -0.173 4.466 4.640 -0.002 0.000 0.228 69 D C -0.681 175.621 176.300 0.003 0.000 1.147 69 D CA 0.668 54.669 54.000 0.001 0.000 0.757 69 D CB -1.440 39.360 40.800 0.001 0.000 1.091 69 D HN 0.527 nan 8.370 nan 0.000 0.429 70 I N 0.624 121.196 120.570 0.005 0.000 2.411 70 I HA 0.266 4.434 4.170 -0.002 0.000 0.284 70 I C 0.564 176.689 176.117 0.013 0.000 1.012 70 I CA -1.045 60.259 61.300 0.007 0.000 1.119 70 I CB 1.621 39.626 38.000 0.008 0.000 1.261 70 I HN -0.101 nan 8.210 nan 0.000 0.448 71 E N 5.114 125.322 120.200 0.014 0.000 2.390 71 E HA 0.403 4.752 4.350 -0.002 0.000 0.261 71 E C -1.156 175.463 176.600 0.032 0.000 1.076 71 E CA -0.096 56.322 56.400 0.029 0.000 0.905 71 E CB 1.240 30.938 29.700 -0.003 0.000 0.984 71 E HN 0.289 nan 8.360 nan 0.000 0.427 72 V N 2.184 122.138 119.914 0.066 0.000 2.588 72 V HA 0.818 4.937 4.120 -0.002 0.000 0.304 72 V C -0.390 175.770 176.094 0.111 0.000 1.042 72 V CA -0.502 61.834 62.300 0.060 0.000 0.877 72 V CB 1.388 33.234 31.823 0.040 0.000 0.996 72 V HN 0.791 nan 8.190 nan 0.000 0.425 73 A N 5.087 127.960 122.820 0.089 0.000 2.469 73 A HA 0.968 5.287 4.320 -0.002 0.000 0.299 73 A C -1.197 176.450 177.584 0.105 0.000 1.098 73 A CA -0.629 51.501 52.037 0.156 0.000 0.737 73 A CB 1.579 20.686 19.000 0.177 0.000 1.312 73 A HN 0.725 nan 8.150 nan 0.000 0.414 74 I N 1.068 121.733 120.570 0.160 0.000 2.509 74 I HA 0.459 4.628 4.170 -0.002 0.000 0.293 74 I C -1.138 175.101 176.117 0.203 0.000 1.020 74 I CA -0.377 60.993 61.300 0.116 0.000 1.088 74 I CB 1.923 39.980 38.000 0.094 0.000 1.267 74 I HN 0.479 nan 8.210 nan 0.000 0.430 75 I N 4.771 125.424 120.570 0.138 0.000 2.439 75 I HA 0.358 4.527 4.170 -0.002 0.000 0.285 75 I C -0.375 175.832 176.117 0.150 0.000 1.021 75 I CA -0.283 61.126 61.300 0.182 0.000 1.091 75 I CB 2.106 40.203 38.000 0.162 0.000 1.242 75 I HN 0.447 nan 8.210 nan 0.000 0.439 76 T N 2.830 117.474 114.554 0.150 0.000 2.900 76 T HA 0.482 4.830 4.350 -0.002 0.000 0.295 76 T C 0.943 175.707 174.700 0.107 0.000 1.044 76 T CA -0.226 61.946 62.100 0.121 0.000 0.995 76 T CB 1.797 70.734 68.868 0.115 0.000 1.072 76 T HN 0.721 nan 8.240 nan 0.000 0.473 77 G N 2.773 111.625 108.800 0.087 0.000 2.511 77 G HA2 0.098 4.056 3.960 -0.002 0.000 0.217 77 G HA3 0.098 4.056 3.960 -0.002 0.000 0.217 77 G C 0.737 175.674 174.900 0.062 0.000 1.133 77 G CA 0.191 45.333 45.100 0.070 0.000 0.792 77 G HN 0.633 nan 8.290 nan 0.000 0.539 78 R N -0.493 120.046 120.500 0.064 0.000 2.546 78 R HA 0.607 4.946 4.340 -0.002 0.000 0.266 78 R C -0.506 175.833 176.300 0.065 0.000 1.086 78 R CA -0.486 55.648 56.100 0.057 0.000 1.160 78 R CB 0.849 31.180 30.300 0.052 0.000 1.138 78 R HN 0.006 nan 8.270 nan 0.000 0.567 79 K N 0.306 120.740 120.400 0.057 0.000 2.541 79 K HA 0.571 4.889 4.320 -0.002 0.000 0.250 79 K C -2.060 174.571 176.600 0.053 0.000 0.950 79 K CA -0.422 55.898 56.287 0.056 0.000 0.805 79 K CB 1.936 34.465 32.500 0.048 0.000 1.166 79 K HN 0.714 nan 8.250 nan 0.000 0.430 80 A N 3.411 126.267 122.820 0.060 0.000 2.540 80 A HA 0.267 4.585 4.320 -0.002 0.000 0.297 80 A C -0.043 177.575 177.584 0.058 0.000 1.056 80 A CA -0.699 51.374 52.037 0.060 0.000 0.700 80 A CB 1.682 20.727 19.000 0.076 0.000 1.280 80 A HN 0.790 nan 8.150 nan 0.000 0.398 81 K N 1.687 122.114 120.400 0.045 0.000 2.160 81 K HA -0.188 4.131 4.320 -0.002 0.000 0.206 81 K C 1.602 178.230 176.600 0.046 0.000 1.047 81 K CA 2.682 58.990 56.287 0.035 0.000 0.930 81 K CB -0.721 31.794 32.500 0.026 0.000 0.720 81 K HN 1.015 nan 8.250 nan 0.000 0.450 82 L N -1.838 119.429 121.223 0.073 0.000 2.131 82 L HA -0.046 4.292 4.340 -0.002 0.000 0.210 82 L C 1.805 178.749 176.870 0.123 0.000 1.092 82 L CA 1.381 56.284 54.840 0.104 0.000 0.759 82 L CB -0.888 41.256 42.059 0.142 0.000 0.903 82 L HN -0.078 nan 8.230 nan 0.000 0.435 83 V N 0.361 120.355 119.914 0.133 0.000 2.453 83 V HA -0.174 3.944 4.120 -0.002 0.000 0.247 83 V C 2.640 178.735 176.094 0.002 0.000 1.048 83 V CA 1.874 64.243 62.300 0.115 0.000 1.049 83 V CB -0.709 31.206 31.823 0.155 0.000 0.672 83 V HN 0.532 nan 8.190 nan 0.000 0.457 84 E N 0.179 120.382 120.200 0.005 0.000 2.085 84 E HA -0.251 4.097 4.350 -0.002 0.000 0.194 84 E C 1.926 178.497 176.600 -0.050 0.000 0.994 84 E CA 1.575 57.959 56.400 -0.028 0.000 0.801 84 E CB -0.232 29.456 29.700 -0.020 0.000 0.743 84 E HN 0.591 nan 8.360 nan 0.000 0.453 85 D N 0.306 120.684 120.400 -0.036 0.000 2.117 85 D HA -0.150 4.489 4.640 -0.002 0.000 0.197 85 D C 1.969 178.207 176.300 -0.103 0.000 0.987 85 D CA 0.915 54.886 54.000 -0.049 0.000 0.829 85 D CB -0.183 40.607 40.800 -0.016 0.000 0.961 85 D HN -0.050 nan 8.370 nan 0.000 0.460 86 R N 0.647 121.042 120.500 -0.176 0.000 2.081 86 R HA -0.060 4.279 4.340 -0.002 0.000 0.235 86 R C 2.149 178.286 176.300 -0.272 0.000 1.131 86 R CA 1.199 57.084 56.100 -0.357 0.000 0.960 86 R CB -1.023 28.739 30.300 -0.897 0.000 0.856 86 R HN 0.173 nan 8.270 nan 0.000 0.436 87 C N -0.226 118.956 119.300 -0.196 0.000 2.429 87 C HA 0.013 4.472 4.460 -0.002 0.000 0.277 87 C C 2.760 177.685 174.990 -0.108 0.000 1.262 87 C CA 0.806 59.744 59.018 -0.134 0.000 1.733 87 C CB -1.267 26.417 27.740 -0.094 0.000 2.010 87 C HN 0.674 nan 8.230 nan 0.000 0.483 88 A N 0.085 122.846 122.820 -0.097 0.000 1.902 88 A HA -0.193 4.126 4.320 -0.002 0.000 0.217 88 A C 2.185 179.724 177.584 -0.075 0.000 1.181 88 A CA 2.527 54.518 52.037 -0.078 0.000 0.623 88 A CB -1.160 17.802 19.000 -0.064 0.000 0.818 88 A HN 0.559 nan 8.150 nan 0.000 0.443 89 T N 0.316 114.818 114.554 -0.087 0.000 2.720 89 T HA -0.095 4.254 4.350 -0.002 0.000 0.268 89 T C 1.526 176.182 174.700 -0.073 0.000 1.037 89 T CA 1.579 63.634 62.100 -0.076 0.000 1.144 89 T CB -0.301 68.514 68.868 -0.088 0.000 0.864 89 T HN 0.379 nan 8.240 nan 0.000 0.444 90 L N -0.088 121.081 121.223 -0.090 0.000 2.592 90 L HA 0.303 4.641 4.340 -0.002 0.000 0.227 90 L C 1.813 178.646 176.870 -0.062 0.000 1.127 90 L CA 0.251 55.046 54.840 -0.075 0.000 0.884 90 L CB -0.220 41.787 42.059 -0.087 0.000 1.065 90 L HN 0.471 nan 8.230 nan 0.000 0.457 91 G N 1.306 110.068 108.800 -0.064 0.000 2.147 91 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.244 91 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.244 91 G C 0.182 175.051 174.900 -0.053 0.000 1.005 91 G CA -0.181 44.885 45.100 -0.056 0.000 0.713 91 G HN 0.301 nan 8.290 nan 0.000 0.515 92 I N 1.553 122.089 120.570 -0.057 0.000 2.471 92 I HA 0.313 4.481 4.170 -0.002 0.000 0.286 92 I C 1.634 177.701 176.117 -0.084 0.000 1.079 92 I CA 0.766 62.042 61.300 -0.040 0.000 1.398 92 I CB 1.233 39.215 38.000 -0.030 0.000 1.403 92 I HN 0.258 nan 8.210 nan 0.000 0.530 93 T N 0.352 114.824 114.554 -0.136 0.000 3.132 93 T HA 0.245 4.593 4.350 -0.002 0.000 0.274 93 T C 0.133 174.512 174.700 -0.534 0.000 1.011 93 T CA -0.214 61.696 62.100 -0.317 0.000 0.899 93 T CB -0.369 68.274 68.868 -0.375 0.000 1.089 93 T HN 0.545 nan 8.240 nan 0.000 0.543 94 H N 0.813 119.865 119.070 -0.029 0.000 2.854 94 H HA 0.635 5.189 4.556 -0.002 0.000 0.275 94 H C -1.366 173.957 175.328 -0.009 0.000 1.198 94 H CA -0.749 55.288 56.048 -0.017 0.000 1.489 94 H CB 1.154 30.969 29.762 0.088 0.000 1.519 94 H HN 0.153 nan 8.280 nan 0.000 0.503 95 L N 3.318 124.480 121.223 -0.100 0.000 2.381 95 L HA 0.468 4.807 4.340 -0.002 0.000 0.274 95 L C -1.843 174.888 176.870 -0.231 0.000 0.988 95 L CA -0.735 54.073 54.840 -0.053 0.000 0.824 95 L CB 0.647 42.671 42.059 -0.057 0.000 1.263 95 L HN 0.398 nan 8.230 nan 0.000 0.410 96 Y N 3.746 124.086 120.300 0.066 0.000 2.338 96 Y HA 0.600 5.148 4.550 -0.002 0.000 0.328 96 Y C -0.019 175.918 175.900 0.062 0.000 0.965 96 Y CA -0.518 57.621 58.100 0.065 0.000 1.208 96 Y CB 1.618 40.126 38.460 0.079 0.000 1.132 96 Y HN 0.541 nan 8.280 nan 0.000 0.469 97 Q N 0.605 120.498 119.800 0.154 0.000 2.297 97 Q HA 0.555 4.894 4.340 -0.002 0.000 0.269 97 Q C 0.571 176.635 176.000 0.107 0.000 1.051 97 Q CA -0.543 55.330 55.803 0.117 0.000 0.869 97 Q CB 2.156 30.940 28.738 0.077 0.000 1.346 97 Q HN 0.969 nan 8.270 nan 0.000 0.457 98 G N 1.103 109.956 108.800 0.088 0.000 2.179 98 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.257 98 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.257 98 G C -0.133 174.813 174.900 0.076 0.000 1.010 98 G CA 0.533 45.676 45.100 0.071 0.000 0.736 98 G HN 0.440 nan 8.290 nan 0.000 0.513 99 Q N -0.204 119.651 119.800 0.091 0.000 2.454 99 Q HA 0.652 4.991 4.340 -0.002 0.000 0.255 99 Q C 1.095 177.136 176.000 0.069 0.000 1.034 99 Q CA -0.085 55.770 55.803 0.087 0.000 0.736 99 Q CB 1.122 29.931 28.738 0.119 0.000 1.210 99 Q HN 0.149 nan 8.270 nan 0.000 0.500 100 S N 1.757 117.487 115.700 0.050 0.000 2.486 100 S HA 0.021 4.490 4.470 -0.002 0.000 0.220 100 S C 0.538 175.152 174.600 0.022 0.000 1.011 100 S CA -0.022 58.200 58.200 0.037 0.000 0.921 100 S CB 0.059 63.276 63.200 0.029 0.000 0.785 100 S HN 0.647 nan 8.310 nan 0.000 0.517 101 N N 1.848 120.560 118.700 0.020 0.000 2.663 101 N HA 0.098 4.836 4.740 -0.002 0.000 0.250 101 N C 0.679 176.191 175.510 0.003 0.000 1.129 101 N CA -0.126 52.927 53.050 0.005 0.000 0.995 101 N CB 0.138 38.629 38.487 0.006 0.000 1.324 101 N HN 0.179 nan 8.380 nan 0.000 0.512 102 K N 2.164 122.557 120.400 -0.012 0.000 2.365 102 K HA -0.033 4.285 4.320 -0.002 0.000 0.199 102 K C 1.519 178.110 176.600 -0.015 0.000 1.045 102 K CA 0.510 56.792 56.287 -0.009 0.000 0.962 102 K CB 0.216 32.711 32.500 -0.008 0.000 0.759 102 K HN 0.588 nan 8.250 nan 0.000 0.469 103 L N 0.839 122.046 121.223 -0.026 0.000 2.187 103 L HA -0.189 4.150 4.340 -0.002 0.000 0.213 103 L C 2.177 179.081 176.870 0.057 0.000 1.100 103 L CA 1.058 55.917 54.840 0.032 0.000 0.765 103 L CB -0.435 41.624 42.059 -0.000 0.000 0.904 103 L HN 0.176 nan 8.230 nan 0.000 0.437 104 I N -0.218 120.359 120.570 0.012 0.000 2.163 104 I HA -0.272 3.897 4.170 -0.002 0.000 0.240 104 I C 2.802 178.887 176.117 -0.053 0.000 1.081 104 I CA 1.275 62.574 61.300 -0.002 0.000 1.353 104 I CB -0.475 37.533 38.000 0.013 0.000 1.054 104 I HN 0.184 nan 8.210 nan 0.000 0.407 105 A N 0.463 123.208 122.820 -0.124 0.000 1.933 105 A HA -0.245 4.074 4.320 -0.002 0.000 0.218 105 A C 2.299 179.658 177.584 -0.375 0.000 1.175 105 A CA 1.315 53.078 52.037 -0.456 0.000 0.628 105 A CB -1.042 17.568 19.000 -0.650 0.000 0.814 105 A HN 0.481 nan 8.150 nan 0.000 0.444 106 F N 1.046 120.832 119.950 -0.274 0.000 2.095 106 F HA -0.213 4.313 4.527 -0.002 0.000 0.298 106 F C 2.591 178.306 175.800 -0.142 0.000 1.104 106 F CA 1.915 59.806 58.000 -0.181 0.000 1.232 106 F CB -0.089 38.834 39.000 -0.128 0.000 0.987 106 F HN 0.218 nan 8.300 nan 0.000 0.475 107 S N -0.185 115.404 115.700 -0.185 0.000 2.368 107 S HA -0.265 4.203 4.470 -0.002 0.000 0.225 107 S C 1.539 176.013 174.600 -0.209 0.000 1.030 107 S CA 1.628 59.678 58.200 -0.250 0.000 0.999 107 S CB -0.564 62.575 63.200 -0.103 0.000 0.844 107 S HN 0.561 nan 8.310 nan 0.000 0.459 108 D N 1.119 121.434 120.400 -0.140 0.000 2.117 108 D HA -0.065 4.573 4.640 -0.002 0.000 0.197 108 D C 1.834 178.101 176.300 -0.055 0.000 0.987 108 D CA 0.938 54.906 54.000 -0.053 0.000 0.829 108 D CB -0.203 40.629 40.800 0.053 0.000 0.961 108 D HN 0.277 nan 8.370 nan 0.000 0.460 109 L N -0.135 121.007 121.223 -0.135 0.000 2.046 109 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 109 L C 2.515 179.276 176.870 -0.181 0.000 1.077 109 L CA 0.600 55.374 54.840 -0.109 0.000 0.747 109 L CB -0.293 41.695 42.059 -0.119 0.000 0.896 109 L HN 0.203 nan 8.230 nan 0.000 0.432 110 L N -0.203 120.830 121.223 -0.316 0.000 2.042 110 L HA -0.239 4.100 4.340 -0.002 0.000 0.210 110 L C 3.128 179.893 176.870 -0.174 0.000 1.076 110 L CA 1.802 56.459 54.840 -0.305 0.000 0.749 110 L CB -1.124 40.666 42.059 -0.447 0.000 0.893 110 L HN 0.389 nan 8.230 nan 0.000 0.432 111 E N 0.914 121.030 120.200 -0.140 0.000 2.028 111 E HA -0.223 4.125 4.350 -0.002 0.000 0.190 111 E C 2.143 178.715 176.600 -0.047 0.000 0.984 111 E CA 1.385 57.738 56.400 -0.080 0.000 0.800 111 E CB -0.441 29.224 29.700 -0.059 0.000 0.758 111 E HN 0.475 nan 8.360 nan 0.000 0.448 112 K N -0.657 119.727 120.400 -0.028 0.000 2.097 112 K HA 0.091 4.409 4.320 -0.002 0.000 0.206 112 K C 1.960 178.552 176.600 -0.013 0.000 1.049 112 K CA 1.247 57.539 56.287 0.008 0.000 0.933 112 K CB -0.053 32.486 32.500 0.065 0.000 0.717 112 K HN 0.295 nan 8.250 nan 0.000 0.442 113 L N -0.133 121.055 121.223 -0.059 0.000 2.667 113 L HA 0.249 4.588 4.340 -0.002 0.000 0.232 113 L C 0.191 177.027 176.870 -0.057 0.000 1.138 113 L CA -0.292 54.507 54.840 -0.069 0.000 0.921 113 L CB 0.287 42.267 42.059 -0.132 0.000 1.180 113 L HN 0.085 nan 8.230 nan 0.000 0.487 114 A N 1.359 124.145 122.820 -0.057 0.000 2.610 114 A HA -0.244 4.075 4.320 -0.002 0.000 0.299 114 A C -0.104 177.447 177.584 -0.055 0.000 1.487 114 A CA 0.867 52.873 52.037 -0.051 0.000 0.743 114 A CB -2.009 16.972 19.000 -0.032 0.000 1.070 114 A HN 0.466 nan 8.150 nan 0.000 0.439 115 I N -0.632 119.892 120.570 -0.076 0.000 2.545 115 I HA 0.705 4.873 4.170 -0.002 0.000 0.292 115 I C 0.389 176.459 176.117 -0.078 0.000 1.040 115 I CA -0.373 60.887 61.300 -0.067 0.000 1.068 115 I CB 1.839 39.800 38.000 -0.066 0.000 1.251 115 I HN 0.760 nan 8.210 nan 0.000 0.424 116 A N 8.505 131.297 122.820 -0.047 0.000 2.354 116 A HA 0.510 4.829 4.320 -0.002 0.000 0.269 116 A C -1.868 175.710 177.584 -0.010 0.000 1.109 116 A CA -1.309 50.707 52.037 -0.035 0.000 0.800 116 A CB -0.051 18.939 19.000 -0.017 0.000 1.045 116 A HN 0.649 nan 8.150 nan 0.000 0.489 117 P HA -0.226 nan 4.420 nan 0.000 0.217 117 P C 1.021 178.380 177.300 0.098 0.000 1.148 117 P CA 1.576 64.748 63.100 0.120 0.000 0.828 117 P CB 0.068 31.876 31.700 0.180 0.000 0.783 118 E N -0.195 120.036 120.200 0.051 0.000 2.338 118 E HA -0.140 4.208 4.350 -0.002 0.000 0.197 118 E C 0.893 177.515 176.600 0.037 0.000 1.007 118 E CA 0.821 57.244 56.400 0.039 0.000 0.849 118 E CB -0.994 28.720 29.700 0.024 0.000 0.774 118 E HN 0.305 nan 8.360 nan 0.000 0.506 119 N N 1.071 119.792 118.700 0.035 0.000 2.314 119 N HA 0.096 4.834 4.740 -0.002 0.000 0.200 119 N C -0.405 175.131 175.510 0.042 0.000 1.135 119 N CA 0.098 53.164 53.050 0.028 0.000 0.835 119 N CB 1.205 39.699 38.487 0.012 0.000 0.989 119 N HN -0.003 nan 8.380 nan 0.000 0.478 120 V N 0.621 120.579 119.914 0.073 0.000 2.581 120 V HA 0.716 4.834 4.120 -0.002 0.000 0.303 120 V C 0.027 176.179 176.094 0.098 0.000 1.041 120 V CA -1.084 61.280 62.300 0.106 0.000 0.907 120 V CB 1.763 33.711 31.823 0.208 0.000 0.994 120 V HN 0.087 nan 8.190 nan 0.000 0.442 121 A N 3.486 126.361 122.820 0.092 0.000 2.356 121 A HA 0.870 5.189 4.320 -0.002 0.000 0.323 121 A C -1.578 176.085 177.584 0.132 0.000 1.119 121 A CA -0.588 51.505 52.037 0.093 0.000 0.790 121 A CB 1.344 20.381 19.000 0.061 0.000 1.273 121 A HN 0.918 nan 8.150 nan 0.000 0.452 122 Y N 1.044 121.343 120.300 -0.002 0.000 2.421 122 Y HA 0.532 5.080 4.550 -0.003 0.000 0.339 122 Y C -1.236 174.675 175.900 0.018 0.000 0.996 122 Y CA -0.690 57.401 58.100 -0.015 0.000 1.046 122 Y CB 2.064 40.464 38.460 -0.099 0.000 1.226 122 Y HN 0.498 nan 8.280 nan 0.000 0.445 123 V N 5.937 125.804 119.914 -0.079 0.000 2.357 123 V HA 0.794 4.912 4.120 -0.002 0.000 0.284 123 V C 0.195 176.343 176.094 0.089 0.000 1.018 123 V CA -0.120 62.213 62.300 0.054 0.000 0.841 123 V CB 0.877 32.697 31.823 -0.005 0.000 0.991 123 V HN 0.934 nan 8.190 nan 0.000 0.437 124 G N 2.463 111.430 108.800 0.280 0.000 2.730 124 G HA2 0.649 4.608 3.960 -0.002 0.000 0.289 124 G HA3 0.649 4.608 3.960 -0.002 0.000 0.289 124 G C -0.200 174.805 174.900 0.174 0.000 1.341 124 G CA 0.022 45.304 45.100 0.304 0.000 0.932 124 G HN 0.627 nan 8.290 nan 0.000 0.481 125 D N -1.635 118.854 120.400 0.149 0.000 2.486 125 D HA 0.117 4.755 4.640 -0.002 0.000 0.243 125 D C -0.633 175.734 176.300 0.112 0.000 1.146 125 D CA 0.103 54.167 54.000 0.107 0.000 0.821 125 D CB 1.126 41.973 40.800 0.078 0.000 1.201 125 D HN 0.243 nan 8.370 nan 0.000 0.525 126 D N -0.136 120.330 120.400 0.109 0.000 2.592 126 D HA 0.336 4.975 4.640 -0.002 0.000 0.263 126 D C 1.392 177.720 176.300 0.047 0.000 1.132 126 D CA -0.684 53.357 54.000 0.068 0.000 0.996 126 D CB 2.080 42.904 40.800 0.040 0.000 1.442 126 D HN -0.170 nan 8.370 nan 0.000 0.486 127 L N 0.956 122.159 121.223 -0.033 0.000 2.191 127 L HA -0.069 4.270 4.340 -0.002 0.000 0.212 127 L C 2.260 179.156 176.870 0.043 0.000 1.103 127 L CA 0.515 55.347 54.840 -0.012 0.000 0.769 127 L CB -0.263 41.730 42.059 -0.110 0.000 0.908 127 L HN 0.446 nan 8.230 nan 0.000 0.438 128 I N 0.256 120.837 120.570 0.018 0.000 2.530 128 I HA -0.288 3.881 4.170 -0.002 0.000 0.257 128 I C 1.795 177.913 176.117 0.002 0.000 1.179 128 I CA 1.567 62.877 61.300 0.016 0.000 1.440 128 I CB -0.322 37.690 38.000 0.020 0.000 1.087 128 I HN 0.223 nan 8.210 nan 0.000 0.440 129 D N -0.928 119.489 120.400 0.028 0.000 2.323 129 D HA -0.169 4.469 4.640 -0.002 0.000 0.209 129 D C 1.760 177.933 176.300 -0.212 0.000 0.973 129 D CA 0.389 54.345 54.000 -0.072 0.000 0.874 129 D CB -0.312 40.558 40.800 0.117 0.000 0.930 129 D HN 0.579 nan 8.370 nan 0.000 0.521 130 W N 2.146 123.325 121.300 -0.203 0.000 2.358 130 W HA -0.099 4.561 4.660 -0.001 0.000 0.303 130 W C -1.270 175.103 176.519 -0.243 0.000 1.208 130 W CA 0.826 58.051 57.345 -0.200 0.000 1.274 130 W CB -0.887 28.500 29.460 -0.121 0.000 1.138 130 W HN 0.007 nan 8.180 nan 0.000 0.515 131 P HA -0.210 nan 4.420 nan 0.000 0.216 131 P C 1.761 178.666 177.300 -0.658 0.000 1.150 131 P CA 2.035 64.841 63.100 -0.491 0.000 0.843 131 P CB -0.217 31.336 31.700 -0.244 0.000 0.787 132 V N -1.463 118.008 119.914 -0.738 0.000 2.407 132 V HA -0.183 3.935 4.120 -0.002 0.000 0.245 132 V C 2.364 177.828 176.094 -1.049 0.000 1.041 132 V CA 1.629 63.332 62.300 -0.995 0.000 1.040 132 V CB -1.100 30.084 31.823 -1.064 0.000 0.671 132 V HN 0.071 nan 8.190 nan 0.000 0.455 133 M N -0.174 118.803 119.600 -1.039 0.000 2.149 133 M HA -0.250 4.229 4.480 -0.002 0.000 0.261 133 M C 2.216 177.949 176.300 -0.944 0.000 1.064 133 M CA 1.960 56.779 55.300 -0.803 0.000 1.102 133 M CB -0.495 31.831 32.600 -0.456 0.000 1.369 133 M HN 0.373 nan 8.290 nan 0.000 0.408 134 E N 0.610 119.917 120.200 -1.488 0.000 2.209 134 E HA -0.207 4.141 4.350 -0.002 0.000 0.196 134 E C 1.536 177.818 176.600 -0.530 0.000 0.993 134 E CA 1.157 56.847 56.400 -1.183 0.000 0.819 134 E CB 0.176 29.196 29.700 -1.134 0.000 0.745 134 E HN 0.474 nan 8.360 nan 0.000 0.477 135 K N 0.114 120.212 120.400 -0.504 0.000 2.356 135 K HA 0.055 4.374 4.320 -0.002 0.000 0.195 135 K C 0.736 177.259 176.600 -0.128 0.000 1.037 135 K CA 0.306 56.440 56.287 -0.255 0.000 1.014 135 K CB 0.941 33.318 32.500 -0.205 0.000 0.815 135 K HN 0.043 nan 8.250 nan 0.000 0.507 136 V N -2.394 117.405 119.914 -0.192 0.000 3.170 136 V HA 0.397 4.516 4.120 -0.002 0.000 0.309 136 V C 1.326 177.416 176.094 -0.006 0.000 1.071 136 V CA -0.309 61.966 62.300 -0.040 0.000 1.063 136 V CB 1.180 32.977 31.823 -0.044 0.000 1.123 136 V HN 0.145 nan 8.190 nan 0.000 0.464 137 G N 0.712 109.534 108.800 0.036 0.000 2.408 137 G HA2 0.024 3.983 3.960 -0.002 0.000 0.217 137 G HA3 0.024 3.983 3.960 -0.002 0.000 0.217 137 G C 0.320 175.244 174.900 0.039 0.000 1.150 137 G CA 1.057 46.178 45.100 0.035 0.000 0.776 137 G HN 0.774 nan 8.290 nan 0.000 0.542 138 L N 1.807 123.060 121.223 0.050 0.000 2.415 138 L HA 0.545 4.884 4.340 -0.002 0.000 0.268 138 L C -0.144 176.782 176.870 0.093 0.000 0.984 138 L CA -0.859 54.021 54.840 0.067 0.000 0.853 138 L CB 1.850 43.941 42.059 0.054 0.000 1.215 138 L HN 0.062 nan 8.230 nan 0.000 0.419 139 S N 3.728 119.494 115.700 0.111 0.000 2.508 139 S HA 0.876 5.345 4.470 -0.002 0.000 0.284 139 S C -0.453 174.266 174.600 0.200 0.000 1.192 139 S CA -0.685 57.605 58.200 0.150 0.000 1.070 139 S CB 1.755 65.050 63.200 0.157 0.000 1.004 139 S HN 0.388 nan 8.310 nan 0.000 0.493 140 V N 1.716 121.759 119.914 0.214 0.000 2.577 140 V HA 0.777 4.895 4.120 -0.002 0.000 0.303 140 V C 0.047 176.241 176.094 0.166 0.000 1.042 140 V CA -0.773 61.647 62.300 0.201 0.000 0.872 140 V CB 1.468 33.416 31.823 0.209 0.000 0.998 140 V HN 1.203 nan 8.190 nan 0.000 0.423 141 A N 4.113 126.990 122.820 0.096 0.000 2.317 141 A HA 0.841 5.160 4.320 -0.002 0.000 0.327 141 A C -0.055 177.528 177.584 -0.001 0.000 1.178 141 A CA -0.551 51.524 52.037 0.063 0.000 0.817 141 A CB 1.412 20.433 19.000 0.035 0.000 1.189 141 A HN 1.412 nan 8.150 nan 0.000 0.489 142 V N 0.486 120.409 119.914 0.015 0.000 3.096 142 V HA 0.471 4.590 4.120 -0.002 0.000 0.306 142 V C 1.466 177.531 176.094 -0.048 0.000 1.088 142 V CA 0.322 62.610 62.300 -0.020 0.000 1.129 142 V CB 0.169 31.995 31.823 0.005 0.000 1.014 142 V HN 1.442 nan 8.190 nan 0.000 0.486 143 A N 2.123 124.903 122.820 -0.068 0.000 1.948 143 A HA -0.168 4.151 4.320 -0.002 0.000 0.220 143 A C 1.462 179.015 177.584 -0.052 0.000 1.177 143 A CA 1.949 53.942 52.037 -0.074 0.000 0.636 143 A CB -0.818 18.143 19.000 -0.064 0.000 0.815 143 A HN 1.205 nan 8.150 nan 0.000 0.449 144 D N -0.838 119.542 120.400 -0.034 0.000 2.615 144 D HA 0.502 5.141 4.640 -0.002 0.000 0.236 144 D C 0.362 176.652 176.300 -0.016 0.000 1.233 144 D CA 0.263 54.245 54.000 -0.030 0.000 0.829 144 D CB -0.658 40.128 40.800 -0.022 0.000 1.024 144 D HN 0.381 nan 8.370 nan 0.000 0.490 145 A N 0.498 123.314 122.820 -0.007 0.000 2.409 145 A HA 0.089 4.408 4.320 -0.002 0.000 0.246 145 A C 0.483 178.081 177.584 0.024 0.000 1.099 145 A CA -0.335 51.719 52.037 0.028 0.000 0.789 145 A CB -0.056 18.967 19.000 0.040 0.000 1.053 145 A HN 0.527 nan 8.150 nan 0.000 0.503 146 H N 0.858 119.920 119.070 -0.013 0.000 3.064 146 H HA 0.013 4.569 4.556 -0.000 0.000 0.329 146 H C -1.646 173.659 175.328 -0.039 0.000 1.020 146 H CA -0.656 55.379 56.048 -0.023 0.000 1.402 146 H CB 0.766 30.517 29.762 -0.018 0.000 1.379 146 H HN 0.223 nan 8.280 nan 0.000 0.594 147 P HA -0.128 nan 4.420 nan 0.000 0.219 147 P C 1.612 178.889 177.300 -0.040 0.000 1.146 147 P CA 1.059 64.037 63.100 -0.203 0.000 0.808 147 P CB 0.177 31.715 31.700 -0.271 0.000 0.779 148 L N -2.112 119.219 121.223 0.180 0.000 2.395 148 L HA -0.050 4.289 4.340 -0.002 0.000 0.218 148 L C 2.128 178.983 176.870 -0.024 0.000 1.130 148 L CA 0.438 55.337 54.840 0.098 0.000 0.826 148 L CB -0.521 41.617 42.059 0.131 0.000 0.941 148 L HN 0.013 nan 8.230 nan 0.000 0.451 149 L N -0.161 121.080 121.223 0.029 0.000 2.162 149 L HA -0.035 4.304 4.340 -0.002 0.000 0.205 149 L C 2.238 179.049 176.870 -0.098 0.000 1.086 149 L CA 1.339 56.139 54.840 -0.066 0.000 0.778 149 L CB -0.112 41.971 42.059 0.040 0.000 0.928 149 L HN 0.048 nan 8.230 nan 0.000 0.446 150 I N 0.587 121.123 120.570 -0.057 0.000 2.151 150 I HA -0.257 3.912 4.170 -0.002 0.000 0.243 150 I C -0.427 175.636 176.117 -0.089 0.000 1.080 150 I CA 1.511 62.773 61.300 -0.064 0.000 1.339 150 I CB -1.481 36.480 38.000 -0.064 0.000 1.039 150 I HN 0.292 nan 8.210 nan 0.000 0.409 151 P HA -0.059 nan 4.420 nan 0.000 0.233 151 P C 1.135 178.344 177.300 -0.152 0.000 1.167 151 P CA 1.066 64.098 63.100 -0.112 0.000 0.770 151 P CB -0.073 31.562 31.700 -0.109 0.000 0.837 152 R N -0.497 119.846 120.500 -0.262 0.000 2.200 152 R HA 0.252 4.590 4.340 -0.002 0.000 0.208 152 R C 1.040 177.266 176.300 -0.124 0.000 1.033 152 R CA 0.145 55.980 56.100 -0.441 0.000 1.000 152 R CB -0.234 29.340 30.300 -1.210 0.000 0.906 152 R HN 0.116 nan 8.270 nan 0.000 0.462 153 A N 1.288 124.109 122.820 0.002 0.000 2.322 153 A HA 0.093 4.411 4.320 -0.002 0.000 0.269 153 A C 0.216 177.882 177.584 0.137 0.000 1.094 153 A CA -0.553 51.580 52.037 0.161 0.000 0.807 153 A CB 0.500 19.578 19.000 0.131 0.000 1.047 153 A HN 0.018 nan 8.150 nan 0.000 0.487 154 D N -0.774 119.732 120.400 0.177 0.000 2.117 154 D HA -0.065 4.574 4.640 -0.002 0.000 0.197 154 D C -0.243 176.180 176.300 0.205 0.000 0.987 154 D CA 2.081 56.177 54.000 0.161 0.000 0.829 154 D CB -0.014 40.877 40.800 0.151 0.000 0.961 154 D HN 0.528 nan 8.370 nan 0.000 0.460 155 Y N 0.139 120.472 120.300 0.054 0.000 2.457 155 Y HA 0.388 4.937 4.550 -0.001 0.000 0.343 155 Y C -1.276 174.643 175.900 0.031 0.000 0.994 155 Y CA -1.063 57.058 58.100 0.035 0.000 1.031 155 Y CB 1.616 40.094 38.460 0.029 0.000 1.246 155 Y HN -0.396 nan 8.280 nan 0.000 0.449 156 V N 5.665 125.243 119.914 -0.560 0.000 2.370 156 V HA 0.322 4.441 4.120 -0.002 0.000 0.283 156 V C 0.142 175.711 176.094 -0.875 0.000 1.023 156 V CA -0.579 61.423 62.300 -0.497 0.000 0.857 156 V CB 1.363 33.026 31.823 -0.268 0.000 0.985 156 V HN 0.908 nan 8.190 nan 0.000 0.443 157 T N 2.741 116.962 114.554 -0.556 0.000 2.856 157 T HA 0.194 4.543 4.350 -0.002 0.000 0.306 157 T C 1.034 175.566 174.700 -0.280 0.000 1.062 157 T CA -0.196 61.646 62.100 -0.430 0.000 1.083 157 T CB 0.956 69.731 68.868 -0.156 0.000 0.984 157 T HN 0.505 nan 8.240 nan 0.000 0.542 158 R N 0.427 120.821 120.500 -0.177 0.000 2.119 158 R HA 0.288 4.627 4.340 -0.002 0.000 0.222 158 R C 0.550 176.827 176.300 -0.038 0.000 1.088 158 R CA 0.587 56.649 56.100 -0.064 0.000 0.984 158 R CB -0.209 30.123 30.300 0.053 0.000 0.884 158 R HN 0.599 nan 8.270 nan 0.000 0.447 159 I N 0.717 121.250 120.570 -0.063 0.000 2.440 159 I HA 0.307 4.476 4.170 -0.002 0.000 0.294 159 I C 0.550 176.650 176.117 -0.027 0.000 0.995 159 I CA -1.485 59.804 61.300 -0.020 0.000 1.306 159 I CB 0.906 38.900 38.000 -0.009 0.000 1.407 159 I HN 0.050 nan 8.210 nan 0.000 0.501 160 A N 4.221 127.037 122.820 -0.006 0.000 2.366 160 A HA 0.567 4.885 4.320 -0.002 0.000 0.249 160 A C 0.771 178.357 177.584 0.003 0.000 1.084 160 A CA -0.088 51.945 52.037 -0.006 0.000 0.794 160 A CB -0.076 18.924 19.000 -0.001 0.000 1.034 160 A HN 0.901 nan 8.150 nan 0.000 0.491 161 G N -0.972 107.831 108.800 0.005 0.000 2.353 161 G HA2 0.485 4.444 3.960 -0.002 0.000 0.239 161 G HA3 0.485 4.444 3.960 -0.002 0.000 0.239 161 G C 1.251 176.163 174.900 0.019 0.000 1.295 161 G CA 0.482 45.591 45.100 0.016 0.000 0.884 161 G HN 2.319 nan 8.290 nan 0.000 0.537 162 G N 1.799 110.616 108.800 0.029 0.000 2.212 162 G HA2 -0.278 3.680 3.960 -0.002 0.000 0.266 162 G HA3 -0.278 3.680 3.960 -0.002 0.000 0.266 162 G C 1.281 176.204 174.900 0.040 0.000 0.978 162 G CA 0.643 45.761 45.100 0.030 0.000 0.632 162 G HN 0.726 nan 8.290 nan 0.000 0.537 163 R N -0.146 120.376 120.500 0.038 0.000 2.508 163 R HA 0.438 4.777 4.340 -0.002 0.000 0.300 163 R C 1.585 177.917 176.300 0.054 0.000 0.970 163 R CA 0.918 57.044 56.100 0.042 0.000 1.102 163 R CB 0.554 30.874 30.300 0.033 0.000 1.246 163 R HN 1.382 nan 8.270 nan 0.000 0.539 164 G N -0.002 108.831 108.800 0.055 0.000 2.173 164 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.142 164 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.142 164 G C 0.885 175.798 174.900 0.022 0.000 1.019 164 G CA 0.128 45.266 45.100 0.063 0.000 0.699 164 G HN 0.292 nan 8.290 nan 0.000 0.495 165 A N -0.091 122.731 122.820 0.005 0.000 1.902 165 A HA 0.239 4.558 4.320 -0.002 0.000 0.217 165 A C 2.537 180.115 177.584 -0.009 0.000 1.181 165 A CA 2.602 54.623 52.037 -0.027 0.000 0.623 165 A CB -0.406 18.588 19.000 -0.010 0.000 0.818 165 A HN 1.054 nan 8.150 nan 0.000 0.443 166 V N 0.051 119.980 119.914 0.025 0.000 2.358 166 V HA -0.225 3.894 4.120 -0.002 0.000 0.246 166 V C 2.663 178.784 176.094 0.045 0.000 1.047 166 V CA 2.293 64.615 62.300 0.036 0.000 1.035 166 V CB -0.803 31.052 31.823 0.052 0.000 0.658 166 V HN 0.659 nan 8.190 nan 0.000 0.452 167 R N 0.992 121.532 120.500 0.066 0.000 2.091 167 R HA -0.224 4.114 4.340 -0.002 0.000 0.238 167 R C 2.220 178.573 176.300 0.087 0.000 1.136 167 R CA 2.318 58.481 56.100 0.106 0.000 0.959 167 R CB -0.728 29.658 30.300 0.143 0.000 0.856 167 R HN 0.671 nan 8.270 nan 0.000 0.437 168 E N -0.629 119.545 120.200 -0.044 0.000 2.085 168 E HA -0.152 4.196 4.350 -0.002 0.000 0.194 168 E C 1.695 178.235 176.600 -0.099 0.000 0.994 168 E CA 1.688 57.902 56.400 -0.311 0.000 0.801 168 E CB 0.040 29.310 29.700 -0.718 0.000 0.743 168 E HN 0.245 nan 8.360 nan 0.000 0.453 169 V N 0.518 120.419 119.914 -0.023 0.000 2.358 169 V HA -0.308 3.810 4.120 -0.002 0.000 0.246 169 V C 2.576 178.681 176.094 0.019 0.000 1.047 169 V CA 1.602 63.909 62.300 0.012 0.000 1.035 169 V CB -0.497 31.352 31.823 0.042 0.000 0.658 169 V HN 0.542 nan 8.190 nan 0.000 0.452 170 C N 0.195 119.521 119.300 0.042 0.000 2.413 170 C HA -0.173 4.286 4.460 -0.002 0.000 0.276 170 C C 2.548 177.581 174.990 0.072 0.000 1.248 170 C CA 0.973 60.024 59.018 0.055 0.000 1.742 170 C CB -1.083 26.701 27.740 0.073 0.000 2.017 170 C HN 0.593 nan 8.230 nan 0.000 0.481 171 D N 0.500 120.968 120.400 0.113 0.000 2.149 171 D HA -0.111 4.528 4.640 -0.002 0.000 0.198 171 D C 1.903 178.262 176.300 0.098 0.000 0.990 171 D CA 0.900 54.989 54.000 0.148 0.000 0.839 171 D CB -0.532 40.440 40.800 0.287 0.000 0.948 171 D HN 0.346 nan 8.370 nan 0.000 0.460 172 L N 0.643 121.897 121.223 0.051 0.000 2.017 172 L HA -0.102 4.237 4.340 -0.002 0.000 0.208 172 L C 2.199 179.053 176.870 -0.026 0.000 1.073 172 L CA 1.403 56.228 54.840 -0.024 0.000 0.745 172 L CB -0.609 41.359 42.059 -0.151 0.000 0.894 172 L HN 0.011 nan 8.230 nan 0.000 0.432 173 L N -1.288 119.926 121.223 -0.014 0.000 2.017 173 L HA -0.251 4.087 4.340 -0.002 0.000 0.208 173 L C 2.560 179.433 176.870 0.005 0.000 1.073 173 L CA 1.446 56.282 54.840 -0.008 0.000 0.745 173 L CB -0.703 41.358 42.059 0.002 0.000 0.894 173 L HN 0.312 nan 8.230 nan 0.000 0.432 174 L N -0.698 120.537 121.223 0.021 0.000 2.017 174 L HA -0.242 4.097 4.340 -0.002 0.000 0.208 174 L C 2.599 179.483 176.870 0.023 0.000 1.073 174 L CA 0.808 55.663 54.840 0.025 0.000 0.745 174 L CB -0.542 41.542 42.059 0.042 0.000 0.894 174 L HN 0.226 nan 8.230 nan 0.000 0.432 175 L N 0.439 121.678 121.223 0.027 0.000 2.012 175 L HA -0.208 4.131 4.340 -0.002 0.000 0.210 175 L C 2.631 179.506 176.870 0.008 0.000 1.073 175 L CA 2.149 57.002 54.840 0.021 0.000 0.748 175 L CB -0.766 41.309 42.059 0.027 0.000 0.891 175 L HN 0.170 nan 8.230 nan 0.000 0.431 176 A N -1.369 121.450 122.820 -0.002 0.000 1.972 176 A HA -0.230 4.088 4.320 -0.002 0.000 0.219 176 A C 2.080 179.663 177.584 -0.001 0.000 1.169 176 A CA 1.823 53.855 52.037 -0.008 0.000 0.635 176 A CB -0.516 18.473 19.000 -0.020 0.000 0.810 176 A HN 0.725 nan 8.150 nan 0.000 0.446 177 Q N -1.562 118.240 119.800 0.002 0.000 2.280 177 Q HA 0.303 4.642 4.340 -0.002 0.000 0.201 177 Q C 0.861 176.865 176.000 0.006 0.000 0.890 177 Q CA 0.214 56.020 55.803 0.004 0.000 0.947 177 Q CB 0.266 29.006 28.738 0.004 0.000 1.081 177 Q HN 0.816 nan 8.270 nan 0.000 0.502 178 G N 1.942 110.747 108.800 0.008 0.000 2.221 178 G HA2 -0.317 3.641 3.960 -0.002 0.000 0.265 178 G HA3 -0.317 3.641 3.960 -0.002 0.000 0.265 178 G C 0.480 175.387 174.900 0.011 0.000 1.041 178 G CA 0.686 45.791 45.100 0.009 0.000 0.807 178 G HN 0.344 nan 8.290 nan 0.000 0.502 179 K N -1.233 119.175 120.400 0.014 0.000 2.402 179 K HA 0.375 4.693 4.320 -0.002 0.000 0.204 179 K C 2.069 178.684 176.600 0.024 0.000 1.056 179 K CA -0.055 56.241 56.287 0.016 0.000 1.069 179 K CB 0.361 32.868 32.500 0.012 0.000 0.888 179 K HN 0.240 nan 8.250 nan 0.000 0.546 180 L N 1.833 123.074 121.223 0.030 0.000 2.027 180 L HA -0.128 4.211 4.340 -0.002 0.000 0.206 180 L C 1.255 178.154 176.870 0.048 0.000 1.074 180 L CA 2.031 56.898 54.840 0.046 0.000 0.745 180 L CB -0.163 41.924 42.059 0.047 0.000 0.898 180 L HN 0.074 nan 8.230 nan 0.000 0.433 181 D N -0.311 120.109 120.400 0.034 0.000 2.149 181 D HA -0.155 4.484 4.640 -0.002 0.000 0.198 181 D C 1.839 178.160 176.300 0.036 0.000 0.990 181 D CA 1.205 55.224 54.000 0.032 0.000 0.839 181 D CB -0.018 40.795 40.800 0.021 0.000 0.948 181 D HN 0.419 nan 8.370 nan 0.000 0.460 182 E N -0.009 120.208 120.200 0.029 0.000 2.474 182 E HA 0.220 4.569 4.350 -0.002 0.000 0.195 182 E C 0.368 176.981 176.600 0.022 0.000 1.039 182 E CA -0.113 56.301 56.400 0.024 0.000 0.881 182 E CB 0.295 30.004 29.700 0.014 0.000 0.970 182 E HN 0.109 nan 8.360 nan 0.000 0.486 183 A N 1.898 124.737 122.820 0.031 0.000 2.462 183 A HA 0.237 4.556 4.320 -0.002 0.000 0.243 183 A C 0.249 177.835 177.584 0.004 0.000 1.076 183 A CA 0.094 52.139 52.037 0.013 0.000 0.773 183 A CB 0.413 19.429 19.000 0.026 0.000 1.010 183 A HN -0.171 nan 8.150 nan 0.000 0.493 184 K N 1.248 121.607 120.400 -0.069 0.000 2.397 184 K HA 0.664 4.983 4.320 -0.002 0.000 0.253 184 K C -0.029 176.373 176.600 -0.330 0.000 0.932 184 K CA -0.155 56.061 56.287 -0.119 0.000 0.795 184 K CB 2.188 34.654 32.500 -0.058 0.000 1.159 184 K HN 0.934 nan 8.250 nan 0.000 0.424 185 G N 1.163 109.562 108.800 -0.667 0.000 2.866 185 G HA2 0.556 4.515 3.960 -0.002 0.000 0.289 185 G HA3 0.556 4.515 3.960 -0.002 0.000 0.289 185 G C -1.511 173.099 174.900 -0.484 0.000 1.396 185 G CA -0.472 44.108 45.100 -0.867 0.000 0.848 185 G HN 0.313 nan 8.290 nan 0.000 0.515 186 Q N -0.401 119.255 119.800 -0.239 0.000 2.340 186 Q HA 0.589 4.928 4.340 -0.002 0.000 0.268 186 Q C -0.360 175.762 176.000 0.203 0.000 1.031 186 Q CA -0.487 55.347 55.803 0.053 0.000 0.804 186 Q CB 2.184 30.926 28.738 0.007 0.000 1.286 186 Q HN 0.393 nan 8.270 nan 0.000 0.448 187 S N 3.425 119.308 115.700 0.305 0.000 3.940 187 S HA 0.466 4.935 4.470 -0.002 0.000 0.210 187 S C -0.315 174.359 174.600 0.124 0.000 1.419 187 S CA -0.350 57.997 58.200 0.244 0.000 0.912 187 S CB -0.919 62.370 63.200 0.147 0.000 1.489 187 S HN 0.536 nan 8.310 nan 0.000 0.469 188 I N 0.000 120.630 120.570 0.100 0.000 2.984 188 I HA 0.000 4.169 4.170 -0.002 0.000 0.288 188 I CA 0.000 61.334 61.300 0.057 0.000 1.566 188 I CB 0.000 38.020 38.000 0.034 0.000 1.214 188 I HN 0.000 nan 8.210 nan 0.000 0.494