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 2rek_1_B DATA FIRST_RESID 11 DATA SEQUENCE RADARRNYDR IIEAAAAEVA RHGADASLEE IARRAGVGSA TLHRHFPSRW DATA SEQUENCE GLLQAVFQER VAQLCDEARS LAAEHPPATA LTRWLTSLAV FGAVTRGAAR DATA SEQUENCE SLLXXXXXXX XAALDSRCEQ LLTEAGADLL ARAQEDGTVR DDVTALELLS DATA SEQUENCE LANAVSLAAE HTPDAAHHAT RLMGIALGGL GAP 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 11 R HA 0.000 nan 4.340 nan 0.000 0.208 11 R C 0.000 176.316 176.300 0.027 0.000 0.893 11 R CA 0.000 56.114 56.100 0.024 0.000 0.921 11 R CB 0.000 30.306 30.300 0.010 0.000 0.687 12 A N 1.345 124.180 122.820 0.025 0.000 1.855 12 A HA 0.043 4.363 4.320 -0.000 0.000 0.213 12 A C 2.053 179.659 177.584 0.038 0.000 1.195 12 A CA 2.151 54.203 52.037 0.025 0.000 0.610 12 A CB -1.221 17.791 19.000 0.019 0.000 0.837 12 A HN 0.624 nan 8.150 nan 0.000 0.444 13 D N -0.160 120.267 120.400 0.045 0.000 2.149 13 D HA 0.062 4.702 4.640 -0.000 0.000 0.198 13 D C 2.171 178.527 176.300 0.094 0.000 0.990 13 D CA 2.416 56.452 54.000 0.060 0.000 0.839 13 D CB -0.705 40.128 40.800 0.054 0.000 0.948 13 D HN 0.704 nan 8.370 nan 0.000 0.460 14 A N 0.217 123.106 122.820 0.115 0.000 1.858 14 A HA -0.009 4.311 4.320 -0.000 0.000 0.216 14 A C 2.255 179.918 177.584 0.133 0.000 1.190 14 A CA 2.463 54.630 52.037 0.217 0.000 0.617 14 A CB -0.431 18.693 19.000 0.207 0.000 0.827 14 A HN 0.370 nan 8.150 nan 0.000 0.443 15 R N -0.292 120.249 120.500 0.068 0.000 2.092 15 R HA -0.078 4.262 4.340 -0.000 0.000 0.231 15 R C 2.433 178.761 176.300 0.046 0.000 1.119 15 R CA 2.223 58.337 56.100 0.022 0.000 0.970 15 R CB -1.047 29.244 30.300 -0.015 0.000 0.864 15 R HN 0.430 nan 8.270 nan 0.000 0.440 16 R N 0.708 121.234 120.500 0.044 0.000 2.105 16 R HA -0.105 4.235 4.340 -0.000 0.000 0.239 16 R C 2.046 178.372 176.300 0.044 0.000 1.135 16 R CA 2.063 58.191 56.100 0.046 0.000 0.967 16 R CB -1.830 28.495 30.300 0.040 0.000 0.861 16 R HN 0.506 nan 8.270 nan 0.000 0.442 17 N N -1.035 117.685 118.700 0.033 0.000 2.216 17 N HA -0.063 4.677 4.740 -0.000 0.000 0.183 17 N C 1.524 176.973 175.510 -0.102 0.000 1.017 17 N CA 1.359 54.412 53.050 0.005 0.000 0.861 17 N CB -0.407 38.138 38.487 0.096 0.000 0.986 17 N HN 0.667 nan 8.380 nan 0.000 0.428 18 Y N 1.674 121.738 120.300 -0.393 0.000 2.053 18 Y HA -0.289 4.261 4.550 -0.000 0.000 0.277 18 Y C 1.529 177.402 175.900 -0.044 0.000 1.159 18 Y CA 1.847 59.752 58.100 -0.325 0.000 1.125 18 Y CB -0.221 38.052 38.460 -0.312 0.000 0.969 18 Y HN 0.034 nan 8.280 nan 0.000 0.492 19 D N -0.388 120.169 120.400 0.262 0.000 2.178 19 D HA -0.135 4.505 4.640 -0.000 0.000 0.201 19 D C 2.215 178.547 176.300 0.054 0.000 0.980 19 D CA 1.061 55.183 54.000 0.204 0.000 0.842 19 D CB -0.205 40.691 40.800 0.160 0.000 0.948 19 D HN 0.367 nan 8.370 nan 0.000 0.472 20 R N 0.115 120.630 120.500 0.026 0.000 2.090 20 R HA 0.044 4.384 4.340 -0.000 0.000 0.228 20 R C 2.471 178.754 176.300 -0.029 0.000 1.110 20 R CA 0.363 56.465 56.100 0.004 0.000 0.973 20 R CB -0.319 29.990 30.300 0.015 0.000 0.869 20 R HN 0.301 nan 8.270 nan 0.000 0.440 21 I N 0.759 121.296 120.570 -0.055 0.000 2.163 21 I HA -0.267 3.903 4.170 -0.000 0.000 0.240 21 I C 2.215 178.218 176.117 -0.191 0.000 1.081 21 I CA 0.978 62.219 61.300 -0.097 0.000 1.353 21 I CB -0.249 37.732 38.000 -0.031 0.000 1.054 21 I HN 0.018 nan 8.210 nan 0.000 0.407 22 I N 0.798 121.221 120.570 -0.245 0.000 2.179 22 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 22 I C 2.563 178.612 176.117 -0.114 0.000 1.088 22 I CA 1.609 62.764 61.300 -0.242 0.000 1.357 22 I CB -1.333 36.540 38.000 -0.212 0.000 1.051 22 I HN 0.412 nan 8.210 nan 0.000 0.409 23 E N 1.085 121.252 120.200 -0.055 0.000 2.058 23 E HA -0.235 4.115 4.350 -0.000 0.000 0.194 23 E C 2.272 178.854 176.600 -0.030 0.000 0.997 23 E CA 1.688 58.075 56.400 -0.022 0.000 0.801 23 E CB 0.065 29.766 29.700 0.001 0.000 0.746 23 E HN 0.426 nan 8.360 nan 0.000 0.450 24 A N 1.157 123.951 122.820 -0.043 0.000 1.898 24 A HA -0.049 4.271 4.320 -0.000 0.000 0.216 24 A C 2.401 179.956 177.584 -0.049 0.000 1.181 24 A CA 1.779 53.795 52.037 -0.036 0.000 0.620 24 A CB -0.747 18.231 19.000 -0.037 0.000 0.819 24 A HN 0.429 nan 8.150 nan 0.000 0.442 25 A N -0.071 122.690 122.820 -0.097 0.000 1.877 25 A HA 0.153 4.473 4.320 -0.000 0.000 0.216 25 A C 2.510 180.055 177.584 -0.066 0.000 1.186 25 A CA 2.148 54.114 52.037 -0.118 0.000 0.620 25 A CB -1.034 17.828 19.000 -0.230 0.000 0.822 25 A HN 1.049 nan 8.150 nan 0.000 0.443 26 A N -0.275 122.515 122.820 -0.050 0.000 1.930 26 A HA 0.193 4.513 4.320 -0.000 0.000 0.217 26 A C 2.481 180.077 177.584 0.020 0.000 1.175 26 A CA 2.010 54.049 52.037 0.003 0.000 0.627 26 A CB -0.930 18.078 19.000 0.013 0.000 0.815 26 A HN 1.031 nan 8.150 nan 0.000 0.443 27 A N -0.220 122.607 122.820 0.011 0.000 1.930 27 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 27 A C 1.961 179.573 177.584 0.046 0.000 1.175 27 A CA 2.020 54.070 52.037 0.021 0.000 0.627 27 A CB -0.442 18.570 19.000 0.019 0.000 0.815 27 A HN 0.578 nan 8.150 nan 0.000 0.443 28 E N 0.059 120.295 120.200 0.060 0.000 2.051 28 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 28 E C 1.786 178.463 176.600 0.127 0.000 0.991 28 E CA 1.716 58.197 56.400 0.135 0.000 0.799 28 E CB -0.446 29.282 29.700 0.047 0.000 0.748 28 E HN 0.214 nan 8.360 nan 0.000 0.449 29 V N 1.112 121.057 119.914 0.050 0.000 2.255 29 V HA -0.308 3.812 4.120 -0.000 0.000 0.247 29 V C 2.454 178.560 176.094 0.020 0.000 1.051 29 V CA 2.050 64.370 62.300 0.034 0.000 1.018 29 V CB -1.125 30.716 31.823 0.029 0.000 0.641 29 V HN 0.506 nan 8.190 nan 0.000 0.445 30 A N -0.218 122.615 122.820 0.022 0.000 1.940 30 A HA -0.238 4.081 4.320 -0.000 0.000 0.219 30 A C 2.350 179.893 177.584 -0.069 0.000 1.176 30 A CA 2.040 54.075 52.037 -0.002 0.000 0.631 30 A CB -0.439 18.571 19.000 0.017 0.000 0.814 30 A HN 0.565 nan 8.150 nan 0.000 0.446 31 R N -2.185 118.250 120.500 -0.109 0.000 2.223 31 R HA 0.110 4.449 4.340 -0.000 0.000 0.198 31 R C 1.125 177.085 176.300 -0.566 0.000 0.984 31 R CA 0.923 56.832 56.100 -0.318 0.000 1.018 31 R CB 0.022 30.108 30.300 -0.358 0.000 0.945 31 R HN 0.660 nan 8.270 nan 0.000 0.479 32 H N -1.221 117.823 119.070 -0.043 0.000 3.241 32 H HA 0.244 4.799 4.556 -0.000 0.000 0.260 32 H C 1.305 176.600 175.328 -0.055 0.000 1.084 32 H CA 0.512 56.532 56.048 -0.047 0.000 1.203 32 H CB 0.995 30.734 29.762 -0.038 0.000 1.524 32 H HN 0.292 nan 8.280 nan 0.000 0.521 33 G N 1.925 110.733 108.800 0.013 0.000 2.672 33 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.324 33 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.324 33 G C 1.518 176.410 174.900 -0.015 0.000 1.286 33 G CA 1.652 46.734 45.100 -0.030 0.000 1.004 33 G HN 0.509 nan 8.290 nan 0.000 0.548 34 A N -0.981 121.820 122.820 -0.031 0.000 2.131 34 A HA 0.108 4.428 4.320 -0.000 0.000 0.220 34 A C 1.768 179.350 177.584 -0.004 0.000 1.158 34 A CA 2.466 54.489 52.037 -0.023 0.000 0.665 34 A CB -0.258 18.727 19.000 -0.025 0.000 0.795 34 A HN 0.539 nan 8.150 nan 0.000 0.460 35 D N -0.372 120.038 120.400 0.016 0.000 2.368 35 D HA 0.357 4.996 4.640 -0.000 0.000 0.218 35 D C 0.610 176.915 176.300 0.009 0.000 1.112 35 D CA 0.507 54.519 54.000 0.019 0.000 0.834 35 D CB 0.031 40.857 40.800 0.044 0.000 0.953 35 D HN 0.417 nan 8.370 nan 0.000 0.505 36 A N 0.645 123.476 122.820 0.020 0.000 2.540 36 A HA 0.232 4.552 4.320 -0.000 0.000 0.239 36 A C 0.599 178.151 177.584 -0.054 0.000 1.061 36 A CA 0.268 52.303 52.037 -0.002 0.000 0.758 36 A CB 0.281 19.282 19.000 0.001 0.000 0.991 36 A HN 0.070 nan 8.150 nan 0.000 0.502 37 S N 2.150 117.793 115.700 -0.094 0.000 2.552 37 S HA 0.391 4.861 4.470 -0.000 0.000 0.314 37 S C 0.591 175.144 174.600 -0.078 0.000 1.099 37 S CA -0.678 57.467 58.200 -0.092 0.000 1.070 37 S CB 0.778 63.902 63.200 -0.126 0.000 0.998 37 S HN 0.825 nan 8.310 nan 0.000 0.474 38 L N 5.240 126.426 121.223 -0.061 0.000 2.141 38 L HA 0.124 4.463 4.340 -0.000 0.000 0.209 38 L C 2.683 179.525 176.870 -0.047 0.000 1.094 38 L CA 2.542 57.348 54.840 -0.056 0.000 0.763 38 L CB -0.622 41.410 42.059 -0.045 0.000 0.908 38 L HN 0.902 nan 8.230 nan 0.000 0.437 39 E N -0.060 120.113 120.200 -0.045 0.000 2.077 39 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 39 E C 2.076 178.650 176.600 -0.043 0.000 0.989 39 E CA 1.620 57.998 56.400 -0.037 0.000 0.800 39 E CB -1.274 28.405 29.700 -0.035 0.000 0.746 39 E HN 0.723 nan 8.360 nan 0.000 0.452 40 E N 0.439 120.601 120.200 -0.063 0.000 2.072 40 E HA -0.010 4.340 4.350 -0.000 0.000 0.191 40 E C 2.138 178.707 176.600 -0.052 0.000 0.985 40 E CA 1.148 57.506 56.400 -0.070 0.000 0.801 40 E CB -0.636 28.992 29.700 -0.121 0.000 0.750 40 E HN 0.674 nan 8.360 nan 0.000 0.452 41 I N 0.648 121.184 120.570 -0.056 0.000 2.127 41 I HA -0.243 3.927 4.170 -0.000 0.000 0.241 41 I C 3.064 179.159 176.117 -0.037 0.000 1.075 41 I CA 1.411 62.680 61.300 -0.052 0.000 1.334 41 I CB -0.253 37.703 38.000 -0.075 0.000 1.040 41 I HN 0.396 nan 8.210 nan 0.000 0.405 42 A N 0.825 123.628 122.820 -0.029 0.000 1.902 42 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 42 A C 2.678 180.259 177.584 -0.004 0.000 1.181 42 A CA 2.427 54.459 52.037 -0.008 0.000 0.623 42 A CB -1.052 17.948 19.000 -0.000 0.000 0.818 42 A HN 0.391 nan 8.150 nan 0.000 0.443 43 R N -1.189 119.304 120.500 -0.011 0.000 2.080 43 R HA -0.173 4.166 4.340 -0.000 0.000 0.236 43 R C 2.571 178.868 176.300 -0.005 0.000 1.137 43 R CA 3.034 59.129 56.100 -0.008 0.000 0.943 43 R CB -1.832 28.459 30.300 -0.015 0.000 0.846 43 R HN 0.797 nan 8.270 nan 0.000 0.431 44 R N 0.133 120.628 120.500 -0.009 0.000 2.148 44 R HA 0.368 4.708 4.340 -0.000 0.000 0.227 44 R C 2.646 178.946 176.300 -0.001 0.000 1.103 44 R CA 1.817 57.914 56.100 -0.004 0.000 0.983 44 R CB -1.212 29.085 30.300 -0.004 0.000 0.874 44 R HN 0.895 nan 8.270 nan 0.000 0.451 45 A N -0.832 121.986 122.820 -0.003 0.000 2.169 45 A HA 0.440 4.760 4.320 -0.000 0.000 0.212 45 A C 1.959 179.552 177.584 0.014 0.000 1.153 45 A CA 0.959 52.998 52.037 0.003 0.000 0.756 45 A CB -0.457 18.541 19.000 -0.003 0.000 0.813 45 A HN 1.725 nan 8.150 nan 0.000 0.471 46 G N -0.424 108.385 108.800 0.014 0.000 2.298 46 G HA2 -0.016 3.944 3.960 -0.000 0.000 0.287 46 G HA3 -0.016 3.944 3.960 -0.000 0.000 0.287 46 G C 0.130 175.047 174.900 0.029 0.000 1.075 46 G CA 0.639 45.751 45.100 0.019 0.000 0.960 46 G HN 1.770 nan 8.290 nan 0.000 0.502 47 V N -2.493 117.440 119.914 0.033 0.000 3.074 47 V HA 1.052 5.172 4.120 -0.000 0.000 0.314 47 V C 0.760 176.878 176.094 0.039 0.000 1.117 47 V CA -0.332 61.997 62.300 0.048 0.000 1.014 47 V CB 1.928 33.797 31.823 0.077 0.000 1.057 47 V HN 1.305 nan 8.190 nan 0.000 0.438 48 G N -0.160 108.666 108.800 0.043 0.000 2.462 48 G HA2 0.573 4.533 3.960 -0.000 0.000 0.319 48 G HA3 0.573 4.533 3.960 -0.000 0.000 0.319 48 G C 0.988 175.911 174.900 0.038 0.000 1.171 48 G CA -0.010 45.110 45.100 0.032 0.000 0.920 48 G HN 1.577 nan 8.290 nan 0.000 0.499 49 S N -0.006 115.711 115.700 0.028 0.000 2.380 49 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 49 S C 2.422 177.043 174.600 0.036 0.000 1.043 49 S CA 2.659 60.877 58.200 0.030 0.000 1.038 49 S CB -0.404 62.807 63.200 0.019 0.000 0.872 49 S HN 1.210 nan 8.310 nan 0.000 0.456 50 A N 0.138 122.973 122.820 0.026 0.000 1.929 50 A HA 0.091 4.411 4.320 -0.000 0.000 0.216 50 A C 2.457 180.050 177.584 0.015 0.000 1.176 50 A CA 2.160 54.207 52.037 0.016 0.000 0.628 50 A CB -1.016 17.988 19.000 0.006 0.000 0.816 50 A HN 0.461 nan 8.150 nan 0.000 0.444 51 T N 0.191 114.766 114.554 0.034 0.000 2.777 51 T HA -0.049 4.301 4.350 -0.000 0.000 0.266 51 T C 1.842 176.616 174.700 0.125 0.000 1.040 51 T CA 1.121 63.253 62.100 0.053 0.000 1.141 51 T CB -0.317 68.604 68.868 0.089 0.000 0.868 51 T HN 0.347 nan 8.240 nan 0.000 0.444 52 L N 0.690 121.996 121.223 0.139 0.000 1.989 52 L HA -0.215 4.125 4.340 -0.000 0.000 0.211 52 L C 3.120 180.114 176.870 0.206 0.000 1.071 52 L CA 2.419 57.378 54.840 0.198 0.000 0.749 52 L CB -0.792 41.340 42.059 0.122 0.000 0.890 52 L HN 0.591 nan 8.230 nan 0.000 0.431 53 H N -1.019 118.119 119.070 0.113 0.000 2.456 53 H HA -0.075 4.480 4.556 -0.000 0.000 0.296 53 H C 2.332 177.684 175.328 0.040 0.000 1.079 53 H CA 2.087 58.188 56.048 0.088 0.000 1.322 53 H CB -0.777 29.015 29.762 0.050 0.000 1.388 53 H HN 0.518 nan 8.280 nan 0.000 0.538 54 R N 0.223 120.708 120.500 -0.025 0.000 2.066 54 R HA -0.093 4.246 4.340 -0.000 0.000 0.232 54 R C 2.222 178.388 176.300 -0.223 0.000 1.131 54 R CA 1.625 57.639 56.100 -0.143 0.000 0.955 54 R CB -1.355 28.806 30.300 -0.232 0.000 0.851 54 R HN 0.853 nan 8.270 nan 0.000 0.432 55 H N -1.525 117.481 119.070 -0.106 0.000 2.428 55 H HA 0.145 4.700 4.556 -0.000 0.000 0.296 55 H C -0.294 174.579 175.328 -0.759 0.000 1.062 55 H CA 0.897 56.709 56.048 -0.393 0.000 1.350 55 H CB 0.238 29.759 29.762 -0.401 0.000 1.403 55 H HN 0.422 nan 8.280 nan 0.000 0.533 56 F N 0.126 120.156 119.950 0.134 0.000 2.686 56 F HA 0.291 4.817 4.527 -0.000 0.000 0.365 56 F C -1.839 173.996 175.800 0.059 0.000 1.196 56 F CA -2.124 55.927 58.000 0.086 0.000 1.198 56 F CB 1.624 40.647 39.000 0.039 0.000 1.454 56 F HN -0.138 nan 8.300 nan 0.000 0.539 57 P HA -0.093 nan 4.420 nan 0.000 0.219 57 P C 0.197 177.567 177.300 0.117 0.000 1.146 57 P CA 1.142 64.302 63.100 0.100 0.000 0.808 57 P CB 0.230 31.964 31.700 0.055 0.000 0.779 58 S N -2.552 113.249 115.700 0.168 0.000 2.566 58 S HA 0.455 4.924 4.470 -0.000 0.000 0.298 58 S C 0.825 175.530 174.600 0.174 0.000 1.083 58 S CA -0.895 57.401 58.200 0.161 0.000 0.978 58 S CB 2.253 65.558 63.200 0.176 0.000 1.073 58 S HN -0.230 nan 8.310 nan 0.000 0.491 59 R N -0.013 120.560 120.500 0.121 0.000 2.096 59 R HA -0.038 4.302 4.340 -0.000 0.000 0.235 59 R C 1.730 178.068 176.300 0.063 0.000 1.127 59 R CA 1.981 58.115 56.100 0.056 0.000 0.968 59 R CB -0.386 29.933 30.300 0.032 0.000 0.861 59 R HN 0.853 nan 8.270 nan 0.000 0.440 60 W N 0.675 121.950 121.300 -0.042 0.000 2.317 60 W HA -0.198 4.462 4.660 -0.000 0.000 0.318 60 W C 2.177 178.657 176.519 -0.064 0.000 1.227 60 W CA 2.066 59.377 57.345 -0.056 0.000 1.269 60 W CB -0.669 28.783 29.460 -0.015 0.000 1.155 60 W HN 0.141 nan 8.180 nan 0.000 0.484 61 G N 0.339 109.418 108.800 0.464 0.000 2.418 61 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.217 61 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.217 61 G C 1.322 176.320 174.900 0.162 0.000 1.158 61 G CA 1.167 46.527 45.100 0.433 0.000 0.771 61 G HN 0.333 nan 8.290 nan 0.000 0.545 62 L N 0.325 121.544 121.223 -0.005 0.000 2.056 62 L HA 0.154 4.493 4.340 -0.000 0.000 0.207 62 L C 2.677 179.268 176.870 -0.466 0.000 1.078 62 L CA 1.343 55.906 54.840 -0.461 0.000 0.749 62 L CB -0.453 41.292 42.059 -0.522 0.000 0.901 62 L HN 0.207 nan 8.230 nan 0.000 0.433 63 L N -1.012 119.926 121.223 -0.474 0.000 2.056 63 L HA -0.179 4.161 4.340 -0.000 0.000 0.207 63 L C 2.706 178.900 176.870 -1.127 0.000 1.078 63 L CA 0.854 55.247 54.840 -0.745 0.000 0.749 63 L CB -0.688 40.915 42.059 -0.760 0.000 0.901 63 L HN 0.317 nan 8.230 nan 0.000 0.433 64 Q N -0.151 119.076 119.800 -0.954 0.000 2.096 64 Q HA -0.192 4.148 4.340 -0.000 0.000 0.204 64 Q C 2.438 178.249 176.000 -0.316 0.000 0.982 64 Q CA 1.867 57.206 55.803 -0.773 0.000 0.850 64 Q CB -0.431 27.783 28.738 -0.874 0.000 0.901 64 Q HN 0.554 nan 8.270 nan 0.000 0.422 65 A N 0.248 122.955 122.820 -0.188 0.000 1.902 65 A HA -0.113 4.207 4.320 -0.000 0.000 0.217 65 A C 2.465 180.019 177.584 -0.050 0.000 1.181 65 A CA 1.416 53.449 52.037 -0.007 0.000 0.623 65 A CB -0.653 18.437 19.000 0.150 0.000 0.818 65 A HN 0.204 nan 8.150 nan 0.000 0.443 66 V N -0.456 119.353 119.914 -0.176 0.000 2.287 66 V HA -0.266 3.854 4.120 -0.000 0.000 0.248 66 V C 2.386 178.588 176.094 0.181 0.000 1.053 66 V CA 2.126 64.394 62.300 -0.052 0.000 1.027 66 V CB -1.055 30.708 31.823 -0.100 0.000 0.646 66 V HN 0.548 nan 8.190 nan 0.000 0.447 67 F N 0.634 120.593 119.950 0.015 0.000 2.091 67 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 67 F C 2.619 178.450 175.800 0.050 0.000 1.103 67 F CA 1.447 59.511 58.000 0.106 0.000 1.228 67 F CB -1.451 37.580 39.000 0.052 0.000 0.984 67 F HN 0.247 nan 8.300 nan 0.000 0.477 68 Q N -0.423 119.508 119.800 0.219 0.000 2.084 68 Q HA -0.230 4.109 4.340 -0.000 0.000 0.202 68 Q C 2.144 178.196 176.000 0.087 0.000 0.978 68 Q CA 1.693 57.576 55.803 0.133 0.000 0.844 68 Q CB -0.266 28.545 28.738 0.121 0.000 0.898 68 Q HN 0.322 nan 8.270 nan 0.000 0.426 69 E N 0.751 121.005 120.200 0.089 0.000 2.051 69 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 69 E C 1.891 178.494 176.600 0.004 0.000 0.991 69 E CA 1.197 57.632 56.400 0.059 0.000 0.799 69 E CB 0.132 29.869 29.700 0.062 0.000 0.748 69 E HN 0.079 nan 8.360 nan 0.000 0.449 70 R N 0.037 120.528 120.500 -0.014 0.000 2.092 70 R HA -0.028 4.312 4.340 -0.000 0.000 0.231 70 R C 2.428 178.529 176.300 -0.331 0.000 1.119 70 R CA 1.125 57.120 56.100 -0.175 0.000 0.970 70 R CB -0.957 29.222 30.300 -0.202 0.000 0.864 70 R HN 0.216 nan 8.270 nan 0.000 0.440 71 V N 1.421 121.180 119.914 -0.259 0.000 2.343 71 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 71 V C 2.583 178.634 176.094 -0.071 0.000 1.051 71 V CA 1.810 63.991 62.300 -0.198 0.000 1.036 71 V CB -0.899 30.881 31.823 -0.072 0.000 0.654 71 V HN 0.305 nan 8.190 nan 0.000 0.451 72 A N -0.611 122.193 122.820 -0.027 0.000 1.892 72 A HA -0.343 3.977 4.320 -0.000 0.000 0.218 72 A C 2.175 179.758 177.584 -0.000 0.000 1.188 72 A CA 2.304 54.343 52.037 0.003 0.000 0.631 72 A CB -0.567 18.445 19.000 0.020 0.000 0.822 72 A HN 0.639 nan 8.150 nan 0.000 0.447 73 Q N -0.633 119.152 119.800 -0.024 0.000 2.084 73 Q HA -0.101 4.239 4.340 -0.000 0.000 0.202 73 Q C 2.120 178.124 176.000 0.005 0.000 0.978 73 Q CA 1.475 57.269 55.803 -0.016 0.000 0.844 73 Q CB -0.334 28.382 28.738 -0.038 0.000 0.898 73 Q HN 0.683 nan 8.270 nan 0.000 0.426 74 L N -0.320 120.882 121.223 -0.035 0.000 2.083 74 L HA -0.237 4.103 4.340 -0.000 0.000 0.209 74 L C 2.502 179.563 176.870 0.318 0.000 1.083 74 L CA 0.771 55.665 54.840 0.091 0.000 0.752 74 L CB -0.352 41.656 42.059 -0.085 0.000 0.899 74 L HN 0.394 nan 8.230 nan 0.000 0.433 75 C N -0.436 118.962 119.300 0.163 0.000 2.446 75 C HA -0.140 4.320 4.460 -0.000 0.000 0.277 75 C C 2.416 177.432 174.990 0.044 0.000 1.275 75 C CA 0.393 59.470 59.018 0.099 0.000 1.727 75 C CB -0.751 27.016 27.740 0.044 0.000 2.010 75 C HN 0.541 nan 8.230 nan 0.000 0.486 76 D N 0.502 120.930 120.400 0.047 0.000 2.123 76 D HA -0.154 4.486 4.640 -0.000 0.000 0.196 76 D C 2.115 178.448 176.300 0.054 0.000 0.992 76 D CA 1.187 55.206 54.000 0.033 0.000 0.833 76 D CB -0.590 40.227 40.800 0.029 0.000 0.954 76 D HN 0.622 nan 8.370 nan 0.000 0.455 77 E N 0.394 120.658 120.200 0.106 0.000 2.118 77 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 77 E C 1.956 178.655 176.600 0.164 0.000 0.992 77 E CA 1.072 57.565 56.400 0.154 0.000 0.804 77 E CB 0.005 29.825 29.700 0.200 0.000 0.741 77 E HN 0.179 nan 8.360 nan 0.000 0.458 78 A N 1.280 124.156 122.820 0.093 0.000 1.908 78 A HA -0.200 4.119 4.320 -0.000 0.000 0.218 78 A C 2.165 179.677 177.584 -0.120 0.000 1.181 78 A CA 1.561 53.467 52.037 -0.219 0.000 0.627 78 A CB -0.452 18.132 19.000 -0.693 0.000 0.818 78 A HN 0.193 nan 8.150 nan 0.000 0.445 79 R N -0.440 120.017 120.500 -0.072 0.000 2.075 79 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 79 R C 2.586 178.881 176.300 -0.009 0.000 1.126 79 R CA 1.488 57.560 56.100 -0.047 0.000 0.963 79 R CB -0.388 29.890 30.300 -0.037 0.000 0.858 79 R HN 0.513 nan 8.270 nan 0.000 0.435 80 S N 1.343 117.056 115.700 0.021 0.000 2.353 80 S HA -0.119 4.351 4.470 -0.000 0.000 0.222 80 S C 2.006 176.652 174.600 0.075 0.000 1.035 80 S CA 1.162 59.387 58.200 0.042 0.000 1.025 80 S CB -0.267 62.969 63.200 0.060 0.000 0.902 80 S HN 0.188 nan 8.310 nan 0.000 0.440 81 L N 1.177 122.471 121.223 0.118 0.000 2.042 81 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 81 L C 2.769 179.731 176.870 0.152 0.000 1.076 81 L CA 1.289 56.253 54.840 0.208 0.000 0.749 81 L CB -0.680 41.486 42.059 0.177 0.000 0.893 81 L HN 0.337 nan 8.230 nan 0.000 0.432 82 A N -0.231 122.619 122.820 0.050 0.000 1.972 82 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 82 A C 2.475 180.061 177.584 0.003 0.000 1.169 82 A CA 1.654 53.699 52.037 0.014 0.000 0.635 82 A CB -0.593 18.386 19.000 -0.036 0.000 0.810 82 A HN 0.417 nan 8.150 nan 0.000 0.446 83 A N -0.887 121.929 122.820 -0.006 0.000 1.968 83 A HA -0.009 4.311 4.320 -0.000 0.000 0.217 83 A C 1.793 179.337 177.584 -0.066 0.000 1.169 83 A CA 1.445 53.464 52.037 -0.029 0.000 0.638 83 A CB -0.126 18.859 19.000 -0.026 0.000 0.812 83 A HN 0.386 nan 8.150 nan 0.000 0.446 84 E N -0.622 119.516 120.200 -0.102 0.000 2.473 84 E HA 0.151 4.500 4.350 -0.000 0.000 0.204 84 E C -0.354 175.878 176.600 -0.613 0.000 0.994 84 E CA 0.264 56.470 56.400 -0.323 0.000 0.945 84 E CB 0.242 29.725 29.700 -0.362 0.000 0.990 84 E HN 0.701 nan 8.360 nan 0.000 0.493 85 H N -0.429 118.645 119.070 0.005 0.000 2.980 85 H HA 0.362 4.918 4.556 -0.000 0.000 0.367 85 H C -2.433 172.897 175.328 0.004 0.000 1.206 85 H CA -1.973 54.080 56.048 0.008 0.000 1.126 85 H CB 1.460 31.232 29.762 0.016 0.000 1.838 85 H HN -0.190 nan 8.280 nan 0.000 0.552 86 P HA 0.013 nan 4.420 nan 0.000 0.267 86 P C -1.890 175.451 177.300 0.069 0.000 1.200 86 P CA -0.886 62.255 63.100 0.069 0.000 0.772 86 P CB 0.367 32.101 31.700 0.057 0.000 0.855 87 P HA -0.270 nan 4.420 nan 0.000 0.216 87 P C 1.216 178.534 177.300 0.030 0.000 1.154 87 P CA 2.209 65.325 63.100 0.026 0.000 0.865 87 P CB -0.270 31.436 31.700 0.009 0.000 0.789 88 A N -1.293 121.544 122.820 0.029 0.000 1.930 88 A HA -0.167 4.153 4.320 -0.000 0.000 0.217 88 A C 2.223 179.826 177.584 0.031 0.000 1.175 88 A CA 2.307 54.360 52.037 0.027 0.000 0.627 88 A CB -1.804 17.209 19.000 0.021 0.000 0.815 88 A HN 0.160 nan 8.150 nan 0.000 0.443 89 T N 0.388 114.963 114.554 0.034 0.000 2.746 89 T HA -0.023 4.326 4.350 -0.000 0.000 0.267 89 T C 2.248 176.954 174.700 0.010 0.000 1.039 89 T CA 1.568 63.676 62.100 0.014 0.000 1.142 89 T CB -0.485 68.396 68.868 0.021 0.000 0.866 89 T HN 0.596 nan 8.240 nan 0.000 0.444 90 A N 1.380 124.234 122.820 0.057 0.000 1.883 90 A HA -0.063 4.257 4.320 -0.000 0.000 0.217 90 A C 2.265 179.908 177.584 0.098 0.000 1.186 90 A CA 1.542 53.625 52.037 0.076 0.000 0.624 90 A CB -0.884 18.163 19.000 0.077 0.000 0.822 90 A HN 0.415 nan 8.150 nan 0.000 0.444 91 L N 0.389 121.658 121.223 0.077 0.000 2.017 91 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 91 L C 2.777 179.739 176.870 0.153 0.000 1.073 91 L CA 3.116 58.023 54.840 0.113 0.000 0.745 91 L CB -1.019 41.079 42.059 0.065 0.000 0.894 91 L HN 0.579 nan 8.230 nan 0.000 0.432 92 T N -3.038 111.568 114.554 0.086 0.000 2.777 92 T HA -0.172 4.178 4.350 -0.000 0.000 0.266 92 T C 2.047 176.779 174.700 0.054 0.000 1.040 92 T CA 1.146 63.282 62.100 0.062 0.000 1.141 92 T CB -0.550 68.333 68.868 0.026 0.000 0.868 92 T HN 0.364 nan 8.240 nan 0.000 0.444 93 R N -0.543 119.982 120.500 0.042 0.000 2.096 93 R HA -0.040 4.299 4.340 -0.000 0.000 0.235 93 R C 2.204 178.546 176.300 0.069 0.000 1.127 93 R CA 1.631 57.742 56.100 0.018 0.000 0.968 93 R CB -0.475 29.800 30.300 -0.041 0.000 0.861 93 R HN 0.556 nan 8.270 nan 0.000 0.440 94 W N 1.361 122.641 121.300 -0.033 0.000 2.407 94 W HA -0.064 4.596 4.660 -0.001 0.000 0.305 94 W C 1.698 178.210 176.519 -0.012 0.000 1.196 94 W CA 1.031 58.363 57.345 -0.022 0.000 1.311 94 W CB -0.295 29.154 29.460 -0.017 0.000 1.135 94 W HN -0.076 nan 8.180 nan 0.000 0.514 95 L N -0.037 121.273 121.223 0.145 0.000 2.079 95 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 95 L C 2.389 179.175 176.870 -0.140 0.000 1.081 95 L CA 1.830 56.651 54.840 -0.031 0.000 0.752 95 L CB -1.255 40.867 42.059 0.104 0.000 0.896 95 L HN -0.048 nan 8.230 nan 0.000 0.433 96 T N -0.809 113.695 114.554 -0.083 0.000 2.708 96 T HA -0.192 4.157 4.350 -0.000 0.000 0.266 96 T C 2.130 176.754 174.700 -0.128 0.000 1.037 96 T CA 1.703 63.754 62.100 -0.081 0.000 1.146 96 T CB -0.303 68.539 68.868 -0.044 0.000 0.865 96 T HN 0.567 nan 8.240 nan 0.000 0.435 97 S N 1.922 117.514 115.700 -0.180 0.000 2.383 97 S HA -0.109 4.361 4.470 -0.000 0.000 0.229 97 S C 2.063 176.510 174.600 -0.256 0.000 1.030 97 S CA 1.073 59.151 58.200 -0.204 0.000 1.002 97 S CB -0.777 62.288 63.200 -0.225 0.000 0.829 97 S HN 0.287 nan 8.310 nan 0.000 0.467 98 L N 2.268 123.217 121.223 -0.456 0.000 2.017 98 L HA 0.152 4.492 4.340 -0.000 0.000 0.208 98 L C 2.760 179.547 176.870 -0.139 0.000 1.073 98 L CA 1.856 56.454 54.840 -0.403 0.000 0.745 98 L CB -1.419 40.214 42.059 -0.709 0.000 0.894 98 L HN 0.362 nan 8.230 nan 0.000 0.432 99 A N -1.100 121.632 122.820 -0.146 0.000 1.908 99 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 99 A C 2.274 179.810 177.584 -0.081 0.000 1.181 99 A CA 2.123 54.104 52.037 -0.093 0.000 0.627 99 A CB -1.180 17.779 19.000 -0.068 0.000 0.818 99 A HN 0.325 nan 8.150 nan 0.000 0.445 100 V N -0.922 118.954 119.914 -0.062 0.000 2.295 100 V HA -0.259 3.861 4.120 -0.000 0.000 0.246 100 V C 2.286 178.353 176.094 -0.045 0.000 1.049 100 V CA 2.204 64.476 62.300 -0.047 0.000 1.024 100 V CB -1.049 30.756 31.823 -0.030 0.000 0.648 100 V HN 0.661 nan 8.190 nan 0.000 0.447 101 F N 2.186 122.040 119.950 -0.160 0.000 2.065 101 F HA -0.169 4.358 4.527 -0.001 0.000 0.298 101 F C 2.170 177.867 175.800 -0.172 0.000 1.112 101 F CA 1.977 59.880 58.000 -0.161 0.000 1.212 101 F CB -1.125 37.759 39.000 -0.193 0.000 0.975 101 F HN 0.128 nan 8.300 nan 0.000 0.476 102 G N -0.331 108.195 108.800 -0.457 0.000 2.446 102 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.217 102 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.217 102 G C 1.837 176.492 174.900 -0.408 0.000 1.168 102 G CA 1.185 45.954 45.100 -0.551 0.000 0.771 102 G HN 0.716 nan 8.290 nan 0.000 0.551 103 A N 0.414 123.076 122.820 -0.262 0.000 1.865 103 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 103 A C 2.729 180.182 177.584 -0.219 0.000 1.191 103 A CA 3.010 54.922 52.037 -0.209 0.000 0.623 103 A CB -0.908 18.013 19.000 -0.132 0.000 0.826 103 A HN 0.984 nan 8.150 nan 0.000 0.444 104 V N -3.226 116.566 119.914 -0.203 0.000 2.591 104 V HA -0.081 4.039 4.120 -0.000 0.000 0.249 104 V C 2.113 178.098 176.094 -0.182 0.000 1.053 104 V CA 2.429 64.631 62.300 -0.163 0.000 1.068 104 V CB -1.503 30.253 31.823 -0.112 0.000 0.689 104 V HN 0.398 nan 8.190 nan 0.000 0.462 105 T N 0.411 114.786 114.554 -0.298 0.000 2.821 105 T HA -0.079 4.271 4.350 -0.000 0.000 0.267 105 T C 2.061 176.629 174.700 -0.219 0.000 1.046 105 T CA 1.948 63.870 62.100 -0.296 0.000 1.139 105 T CB -0.289 68.181 68.868 -0.664 0.000 0.871 105 T HN 0.491 nan 8.240 nan 0.000 0.454 106 R N 0.548 120.872 120.500 -0.294 0.000 2.081 106 R HA -0.026 4.313 4.340 -0.000 0.000 0.235 106 R C 2.889 179.090 176.300 -0.165 0.000 1.131 106 R CA 1.364 57.332 56.100 -0.221 0.000 0.960 106 R CB -0.702 29.438 30.300 -0.268 0.000 0.856 106 R HN 0.438 nan 8.270 nan 0.000 0.436 107 G N 0.565 109.258 108.800 -0.177 0.000 2.421 107 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.216 107 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.216 107 G C 1.545 176.401 174.900 -0.073 0.000 1.171 107 G CA 0.789 45.809 45.100 -0.133 0.000 0.775 107 G HN 0.414 nan 8.290 nan 0.000 0.543 108 A N 1.369 124.151 122.820 -0.063 0.000 1.865 108 A HA 0.186 4.506 4.320 -0.000 0.000 0.217 108 A C 2.852 180.423 177.584 -0.022 0.000 1.191 108 A CA 2.595 54.612 52.037 -0.032 0.000 0.623 108 A CB -1.015 17.974 19.000 -0.019 0.000 0.826 108 A HN 0.901 nan 8.150 nan 0.000 0.444 109 A N -0.474 122.345 122.820 -0.001 0.000 1.978 109 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 109 A C 2.251 179.837 177.584 0.003 0.000 1.170 109 A CA 1.881 53.930 52.037 0.020 0.000 0.636 109 A CB -0.496 18.578 19.000 0.124 0.000 0.810 109 A HN 0.612 nan 8.150 nan 0.000 0.448 110 R N 0.086 120.579 120.500 -0.011 0.000 2.073 110 R HA -0.113 4.227 4.340 -0.000 0.000 0.229 110 R C 2.436 178.741 176.300 0.008 0.000 1.120 110 R CA 1.991 58.092 56.100 0.003 0.000 0.967 110 R CB -0.306 29.992 30.300 -0.003 0.000 0.862 110 R HN 0.600 nan 8.270 nan 0.000 0.436 111 S N -0.043 115.655 115.700 -0.003 0.000 2.395 111 S HA -0.051 4.418 4.470 -0.000 0.000 0.225 111 S C 1.820 176.417 174.600 -0.005 0.000 1.027 111 S CA 0.522 58.721 58.200 -0.001 0.000 0.965 111 S CB -0.044 63.151 63.200 -0.007 0.000 0.812 111 S HN 0.253 nan 8.310 nan 0.000 0.482 112 L N 0.854 122.069 121.223 -0.013 0.000 2.341 112 L HA 0.478 4.818 4.340 -0.000 0.000 0.214 112 L C 0.875 177.742 176.870 -0.005 0.000 1.115 112 L CA 0.831 55.660 54.840 -0.019 0.000 0.820 112 L CB -0.836 41.198 42.059 -0.042 0.000 0.944 112 L HN 0.377 nan 8.230 nan 0.000 0.452 123 A N 0.281 123.195 122.820 0.156 0.000 2.330 123 A HA 0.773 5.093 4.320 -0.000 0.000 0.329 123 A C -0.244 177.381 177.584 0.068 0.000 1.135 123 A CA -0.540 51.521 52.037 0.040 0.000 0.817 123 A CB 0.583 19.610 19.000 0.046 0.000 1.269 123 A HN 0.521 nan 8.150 nan 0.000 0.469 124 L N 1.844 123.029 121.223 -0.063 0.000 2.426 124 L HA 0.196 4.536 4.340 -0.000 0.000 0.271 124 L C 0.387 177.307 176.870 0.084 0.000 1.169 124 L CA -0.628 54.216 54.840 0.005 0.000 0.836 124 L CB 0.366 42.403 42.059 -0.037 0.000 1.112 124 L HN 0.928 nan 8.230 nan 0.000 0.465 125 D N 0.992 121.468 120.400 0.126 0.000 2.384 125 D HA 0.030 4.670 4.640 -0.000 0.000 0.244 125 D C 0.867 177.223 176.300 0.094 0.000 1.251 125 D CA -0.489 53.584 54.000 0.122 0.000 0.961 125 D CB 0.654 41.540 40.800 0.142 0.000 1.116 125 D HN 0.403 nan 8.370 nan 0.000 0.484 126 S N -0.519 115.234 115.700 0.089 0.000 2.382 126 S HA -0.184 4.285 4.470 -0.000 0.000 0.228 126 S C 1.711 176.351 174.600 0.066 0.000 1.027 126 S CA 1.252 59.495 58.200 0.071 0.000 0.991 126 S CB -0.389 62.851 63.200 0.066 0.000 0.823 126 S HN 0.578 nan 8.310 nan 0.000 0.469 127 R N 1.466 122.010 120.500 0.072 0.000 2.081 127 R HA -0.020 4.320 4.340 -0.000 0.000 0.235 127 R C 2.208 178.547 176.300 0.065 0.000 1.131 127 R CA 1.814 57.953 56.100 0.064 0.000 0.960 127 R CB -1.386 28.955 30.300 0.068 0.000 0.856 127 R HN 0.407 nan 8.270 nan 0.000 0.436 128 C N 0.761 120.106 119.300 0.075 0.000 2.432 128 C HA -0.047 4.412 4.460 -0.000 0.000 0.277 128 C C 2.323 177.355 174.990 0.070 0.000 1.249 128 C CA 1.155 60.217 59.018 0.074 0.000 1.725 128 C CB -0.855 26.940 27.740 0.091 0.000 2.028 128 C HN 0.599 nan 8.230 nan 0.000 0.477 129 E N 0.103 120.343 120.200 0.066 0.000 2.110 129 E HA -0.290 4.060 4.350 -0.000 0.000 0.193 129 E C 2.205 178.844 176.600 0.065 0.000 0.988 129 E CA 1.161 57.600 56.400 0.064 0.000 0.804 129 E CB -0.365 29.366 29.700 0.052 0.000 0.745 129 E HN 0.709 nan 8.360 nan 0.000 0.458 130 Q N 0.927 120.761 119.800 0.056 0.000 2.079 130 Q HA -0.168 4.171 4.340 -0.000 0.000 0.200 130 Q C 2.284 178.310 176.000 0.045 0.000 0.974 130 Q CA 0.992 56.823 55.803 0.046 0.000 0.840 130 Q CB 0.001 28.763 28.738 0.040 0.000 0.898 130 Q HN 0.278 nan 8.270 nan 0.000 0.430 131 L N 0.370 121.623 121.223 0.050 0.000 2.017 131 L HA -0.208 4.131 4.340 -0.000 0.000 0.208 131 L C 2.482 179.393 176.870 0.069 0.000 1.073 131 L CA 0.914 55.781 54.840 0.046 0.000 0.745 131 L CB -0.376 41.710 42.059 0.046 0.000 0.894 131 L HN 0.307 nan 8.230 nan 0.000 0.432 132 L N -0.963 120.331 121.223 0.118 0.000 2.046 132 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 132 L C 2.627 179.618 176.870 0.201 0.000 1.077 132 L CA 1.409 56.391 54.840 0.237 0.000 0.747 132 L CB -0.892 41.309 42.059 0.236 0.000 0.896 132 L HN 0.275 nan 8.230 nan 0.000 0.432 133 T N -0.654 113.970 114.554 0.117 0.000 2.684 133 T HA -0.212 4.137 4.350 -0.000 0.000 0.267 133 T C 1.717 176.423 174.700 0.011 0.000 1.036 133 T CA 1.525 63.670 62.100 0.074 0.000 1.148 133 T CB -0.208 68.693 68.868 0.055 0.000 0.863 133 T HN 0.395 nan 8.240 nan 0.000 0.436 134 E N 1.059 121.253 120.200 -0.009 0.000 2.058 134 E HA -0.138 4.212 4.350 -0.000 0.000 0.194 134 E C 2.581 179.103 176.600 -0.130 0.000 0.997 134 E CA 1.147 57.516 56.400 -0.051 0.000 0.801 134 E CB -0.278 29.398 29.700 -0.039 0.000 0.746 134 E HN 0.492 nan 8.360 nan 0.000 0.450 135 A N 1.114 123.823 122.820 -0.184 0.000 1.877 135 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 135 A C 2.457 179.651 177.584 -0.651 0.000 1.186 135 A CA 1.840 53.622 52.037 -0.425 0.000 0.620 135 A CB -1.246 17.470 19.000 -0.474 0.000 0.822 135 A HN 0.374 nan 8.150 nan 0.000 0.443 136 G N -0.622 107.844 108.800 -0.556 0.000 2.418 136 G HA2 0.013 3.973 3.960 -0.000 0.000 0.217 136 G HA3 0.013 3.973 3.960 -0.000 0.000 0.217 136 G C 1.763 176.562 174.900 -0.169 0.000 1.158 136 G CA 1.505 46.394 45.100 -0.352 0.000 0.771 136 G HN 0.818 nan 8.290 nan 0.000 0.545 137 A N 1.071 123.826 122.820 -0.109 0.000 1.902 137 A HA -0.068 4.252 4.320 -0.000 0.000 0.217 137 A C 2.105 179.634 177.584 -0.092 0.000 1.181 137 A CA 2.179 54.175 52.037 -0.068 0.000 0.623 137 A CB -0.426 18.548 19.000 -0.043 0.000 0.818 137 A HN 0.288 nan 8.150 nan 0.000 0.443 138 D N 0.097 120.415 120.400 -0.137 0.000 2.097 138 D HA -0.105 4.535 4.640 -0.000 0.000 0.195 138 D C 1.962 178.180 176.300 -0.136 0.000 0.989 138 D CA 1.089 55.010 54.000 -0.130 0.000 0.827 138 D CB -0.410 40.301 40.800 -0.148 0.000 0.966 138 D HN 0.450 nan 8.370 nan 0.000 0.456 139 L N 0.150 121.252 121.223 -0.201 0.000 2.046 139 L HA -0.160 4.179 4.340 -0.000 0.000 0.208 139 L C 2.391 179.214 176.870 -0.078 0.000 1.077 139 L CA 0.518 55.263 54.840 -0.158 0.000 0.747 139 L CB -0.346 41.578 42.059 -0.224 0.000 0.896 139 L HN 0.085 nan 8.230 nan 0.000 0.432 140 L N 0.078 121.263 121.223 -0.063 0.000 2.056 140 L HA -0.082 4.258 4.340 -0.000 0.000 0.207 140 L C 2.624 179.481 176.870 -0.022 0.000 1.078 140 L CA 1.934 56.761 54.840 -0.021 0.000 0.749 140 L CB -0.732 41.325 42.059 -0.005 0.000 0.901 140 L HN 0.120 nan 8.230 nan 0.000 0.433 141 A N -0.280 122.520 122.820 -0.033 0.000 1.883 141 A HA -0.196 4.123 4.320 -0.000 0.000 0.217 141 A C 2.274 179.844 177.584 -0.024 0.000 1.186 141 A CA 1.582 53.603 52.037 -0.026 0.000 0.624 141 A CB -0.534 18.447 19.000 -0.032 0.000 0.822 141 A HN 0.446 nan 8.150 nan 0.000 0.444 142 R N -0.189 120.292 120.500 -0.032 0.000 2.105 142 R HA -0.077 4.262 4.340 -0.000 0.000 0.239 142 R C 2.273 178.564 176.300 -0.014 0.000 1.135 142 R CA 1.504 57.589 56.100 -0.025 0.000 0.967 142 R CB -1.353 28.927 30.300 -0.033 0.000 0.861 142 R HN 0.545 nan 8.270 nan 0.000 0.442 143 A N 0.885 123.699 122.820 -0.011 0.000 1.970 143 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 143 A C 2.096 179.680 177.584 0.000 0.000 1.170 143 A CA 0.785 52.822 52.037 -0.001 0.000 0.645 143 A CB -0.185 18.818 19.000 0.006 0.000 0.816 143 A HN 0.326 nan 8.150 nan 0.000 0.447 144 Q N -0.576 119.223 119.800 -0.003 0.000 2.137 144 Q HA -0.126 4.214 4.340 -0.000 0.000 0.198 144 Q C 1.818 177.816 176.000 -0.003 0.000 0.960 144 Q CA 1.298 57.101 55.803 -0.001 0.000 0.847 144 Q CB -0.089 28.648 28.738 -0.002 0.000 0.915 144 Q HN 0.749 nan 8.270 nan 0.000 0.448 145 E N 1.020 121.216 120.200 -0.006 0.000 2.110 145 E HA -0.189 4.160 4.350 -0.000 0.000 0.193 145 E C 1.074 177.672 176.600 -0.004 0.000 0.988 145 E CA 1.329 57.726 56.400 -0.006 0.000 0.804 145 E CB 0.064 29.759 29.700 -0.010 0.000 0.745 145 E HN 0.422 nan 8.360 nan 0.000 0.458 146 D N -1.060 119.338 120.400 -0.003 0.000 2.328 146 D HA 0.033 4.672 4.640 -0.000 0.000 0.221 146 D C 1.060 177.361 176.300 0.001 0.000 1.072 146 D CA 0.615 54.615 54.000 -0.001 0.000 0.850 146 D CB 0.192 40.992 40.800 -0.000 0.000 0.922 146 D HN 0.178 nan 8.370 nan 0.000 0.516 147 G N 0.587 109.388 108.800 0.001 0.000 2.168 147 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.257 147 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.257 147 G C 0.996 175.898 174.900 0.004 0.000 0.997 147 G CA 1.097 46.198 45.100 0.002 0.000 0.708 147 G HN 0.594 nan 8.290 nan 0.000 0.520 148 T N -3.515 111.042 114.554 0.005 0.000 3.057 148 T HA 0.522 4.872 4.350 -0.000 0.000 0.254 148 T C 0.719 175.425 174.700 0.009 0.000 1.094 148 T CA 0.696 62.800 62.100 0.008 0.000 1.088 148 T CB 0.932 69.806 68.868 0.010 0.000 0.934 148 T HN 0.646 nan 8.240 nan 0.000 0.497 149 V N 3.230 123.149 119.914 0.008 0.000 2.604 149 V HA 0.438 4.558 4.120 -0.000 0.000 0.305 149 V C 0.187 176.286 176.094 0.008 0.000 1.043 149 V CA -1.711 60.595 62.300 0.010 0.000 0.888 149 V CB 1.882 33.712 31.823 0.013 0.000 0.995 149 V HN 0.568 nan 8.190 nan 0.000 0.429 150 R N 2.160 122.665 120.500 0.008 0.000 2.538 150 R HA -0.037 4.303 4.340 -0.000 0.000 0.273 150 R C 0.119 176.424 176.300 0.007 0.000 0.967 150 R CA 0.543 56.648 56.100 0.007 0.000 1.101 150 R CB 0.064 30.369 30.300 0.008 0.000 0.908 150 R HN 0.823 nan 8.270 nan 0.000 0.411 151 D N 1.378 121.782 120.400 0.005 0.000 2.340 151 D HA -0.107 4.533 4.640 -0.000 0.000 0.220 151 D C 0.290 176.593 176.300 0.005 0.000 1.039 151 D CA 0.327 54.330 54.000 0.004 0.000 0.866 151 D CB 0.071 40.872 40.800 0.003 0.000 0.913 151 D HN 0.743 nan 8.370 nan 0.000 0.523 152 D N 0.397 120.801 120.400 0.006 0.000 2.349 152 D HA -0.021 4.619 4.640 -0.000 0.000 0.214 152 D C 0.850 177.155 176.300 0.008 0.000 1.063 152 D CA -0.264 53.739 54.000 0.006 0.000 0.847 152 D CB -0.219 40.584 40.800 0.006 0.000 0.933 152 D HN 0.247 nan 8.370 nan 0.000 0.513 153 V N -1.241 118.679 119.914 0.010 0.000 2.732 153 V HA 0.782 4.902 4.120 -0.000 0.000 0.310 153 V C 0.291 176.393 176.094 0.014 0.000 1.053 153 V CA -0.605 61.703 62.300 0.013 0.000 0.957 153 V CB 1.311 33.145 31.823 0.017 0.000 1.018 153 V HN 0.184 nan 8.190 nan 0.000 0.452 154 T N -0.002 114.562 114.554 0.017 0.000 2.952 154 T HA 0.732 5.082 4.350 -0.000 0.000 0.286 154 T C 1.145 175.860 174.700 0.025 0.000 1.024 154 T CA -0.089 62.021 62.100 0.017 0.000 1.029 154 T CB 1.664 70.542 68.868 0.016 0.000 1.094 154 T HN 1.402 nan 8.240 nan 0.000 0.515 155 A N 0.937 123.771 122.820 0.023 0.000 1.908 155 A HA 0.007 4.327 4.320 -0.000 0.000 0.218 155 A C 2.126 179.738 177.584 0.047 0.000 1.181 155 A CA 1.621 53.679 52.037 0.035 0.000 0.627 155 A CB -1.087 17.926 19.000 0.022 0.000 0.818 155 A HN 0.843 nan 8.150 nan 0.000 0.445 156 L N 0.214 121.459 121.223 0.036 0.000 2.012 156 L HA -0.194 4.145 4.340 -0.000 0.000 0.210 156 L C 2.162 179.054 176.870 0.037 0.000 1.073 156 L CA 2.553 57.415 54.840 0.037 0.000 0.748 156 L CB -0.807 41.268 42.059 0.027 0.000 0.891 156 L HN 0.547 nan 8.230 nan 0.000 0.431 157 E N -0.674 119.545 120.200 0.031 0.000 2.085 157 E HA -0.237 4.112 4.350 -0.000 0.000 0.194 157 E C 2.236 178.857 176.600 0.035 0.000 0.994 157 E CA 1.709 58.126 56.400 0.029 0.000 0.801 157 E CB -0.266 29.448 29.700 0.023 0.000 0.743 157 E HN 0.530 nan 8.360 nan 0.000 0.453 158 L N 0.395 121.646 121.223 0.047 0.000 2.109 158 L HA -0.139 4.201 4.340 -0.000 0.000 0.207 158 L C 2.431 179.342 176.870 0.068 0.000 1.086 158 L CA 0.648 55.524 54.840 0.059 0.000 0.760 158 L CB -0.355 41.749 42.059 0.075 0.000 0.910 158 L HN 0.170 nan 8.230 nan 0.000 0.437 159 L N -0.770 120.503 121.223 0.083 0.000 2.083 159 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 159 L C 2.727 179.622 176.870 0.043 0.000 1.083 159 L CA 1.038 55.929 54.840 0.084 0.000 0.752 159 L CB -0.470 41.650 42.059 0.102 0.000 0.899 159 L HN 0.185 nan 8.230 nan 0.000 0.433 160 S N -0.022 115.698 115.700 0.035 0.000 2.368 160 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 160 S C 1.974 176.581 174.600 0.012 0.000 1.030 160 S CA 1.109 59.320 58.200 0.019 0.000 0.999 160 S CB -0.249 62.963 63.200 0.019 0.000 0.844 160 S HN 0.281 nan 8.310 nan 0.000 0.459 161 L N 1.051 122.284 121.223 0.017 0.000 2.017 161 L HA -0.141 4.199 4.340 -0.000 0.000 0.208 161 L C 2.828 179.698 176.870 0.001 0.000 1.073 161 L CA 1.249 56.096 54.840 0.011 0.000 0.745 161 L CB -0.739 41.330 42.059 0.016 0.000 0.894 161 L HN 0.329 nan 8.230 nan 0.000 0.432 162 A N 0.374 123.193 122.820 -0.001 0.000 1.877 162 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 162 A C 2.030 179.591 177.584 -0.040 0.000 1.186 162 A CA 2.318 54.339 52.037 -0.027 0.000 0.620 162 A CB -0.844 18.129 19.000 -0.045 0.000 0.822 162 A HN 0.504 nan 8.150 nan 0.000 0.443 163 N N 0.044 118.725 118.700 -0.031 0.000 2.084 163 N HA -0.091 4.649 4.740 -0.000 0.000 0.190 163 N C 1.741 177.223 175.510 -0.046 0.000 1.030 163 N CA 2.007 55.030 53.050 -0.046 0.000 0.849 163 N CB -0.346 38.123 38.487 -0.031 0.000 1.012 163 N HN 0.361 nan 8.380 nan 0.000 0.423 164 A N -0.108 122.698 122.820 -0.025 0.000 1.902 164 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 164 A C 2.403 179.977 177.584 -0.017 0.000 1.181 164 A CA 1.556 53.583 52.037 -0.018 0.000 0.623 164 A CB -0.908 18.090 19.000 -0.003 0.000 0.818 164 A HN 0.202 nan 8.150 nan 0.000 0.443 165 V N -0.036 119.871 119.914 -0.012 0.000 2.343 165 V HA -0.231 3.889 4.120 -0.000 0.000 0.247 165 V C 2.797 178.878 176.094 -0.022 0.000 1.051 165 V CA 2.273 64.576 62.300 0.004 0.000 1.036 165 V CB -0.804 31.024 31.823 0.008 0.000 0.654 165 V HN 0.580 nan 8.190 nan 0.000 0.451 166 S N 0.226 115.888 115.700 -0.063 0.000 2.365 166 S HA -0.209 4.261 4.470 -0.000 0.000 0.225 166 S C 1.906 176.425 174.600 -0.134 0.000 1.039 166 S CA 1.798 59.929 58.200 -0.116 0.000 1.033 166 S CB -0.451 62.655 63.200 -0.158 0.000 0.887 166 S HN 0.475 nan 8.310 nan 0.000 0.447 167 L N 1.043 122.202 121.223 -0.107 0.000 2.042 167 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 167 L C 2.765 179.583 176.870 -0.088 0.000 1.076 167 L CA 1.301 56.080 54.840 -0.102 0.000 0.749 167 L CB -0.668 41.356 42.059 -0.058 0.000 0.893 167 L HN 0.343 nan 8.230 nan 0.000 0.432 168 A N -0.394 122.393 122.820 -0.055 0.000 2.015 168 A HA -0.037 4.282 4.320 -0.000 0.000 0.219 168 A C 2.361 179.839 177.584 -0.178 0.000 1.163 168 A CA 1.585 53.595 52.037 -0.045 0.000 0.646 168 A CB -0.470 18.550 19.000 0.033 0.000 0.806 168 A HN 0.410 nan 8.150 nan 0.000 0.448 169 A N 0.312 123.017 122.820 -0.192 0.000 2.147 169 A HA 0.128 4.447 4.320 -0.000 0.000 0.211 169 A C 1.757 179.168 177.584 -0.289 0.000 1.160 169 A CA 0.978 52.812 52.037 -0.338 0.000 0.781 169 A CB -0.330 18.626 19.000 -0.075 0.000 0.842 169 A HN 0.718 nan 8.150 nan 0.000 0.475 170 E N -0.431 119.607 120.200 -0.271 0.000 2.204 170 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 170 E C 0.972 177.370 176.600 -0.336 0.000 0.989 170 E CA 1.582 57.789 56.400 -0.322 0.000 0.824 170 E CB -0.579 28.878 29.700 -0.405 0.000 0.756 170 E HN 0.779 nan 8.360 nan 0.000 0.477 171 H N 0.686 119.671 119.070 -0.141 0.000 2.517 171 H HA 0.145 4.701 4.556 -0.001 0.000 0.282 171 H C 0.032 175.288 175.328 -0.119 0.000 1.023 171 H CA 0.422 56.404 56.048 -0.111 0.000 1.169 171 H CB 0.463 30.172 29.762 -0.090 0.000 1.454 171 H HN 0.226 nan 8.280 nan 0.000 0.556 172 T N -1.805 112.697 114.554 -0.087 0.000 2.902 172 T HA 0.120 4.470 4.350 -0.000 0.000 0.280 172 T C -1.349 173.325 174.700 -0.043 0.000 0.992 172 T CA -1.949 60.095 62.100 -0.093 0.000 1.015 172 T CB 1.742 70.476 68.868 -0.223 0.000 1.044 172 T HN -0.056 nan 8.240 nan 0.000 0.520 173 P HA 0.092 nan 4.420 nan 0.000 0.229 173 P C -0.014 177.274 177.300 -0.020 0.000 1.160 173 P CA 0.733 63.830 63.100 -0.005 0.000 0.777 173 P CB 0.003 31.711 31.700 0.013 0.000 0.814 174 D N -1.044 119.352 120.400 -0.007 0.000 2.749 174 D HA 0.339 4.979 4.640 -0.000 0.000 0.338 174 D C 0.991 177.265 176.300 -0.045 0.000 1.236 174 D CA -0.863 53.110 54.000 -0.045 0.000 0.845 174 D CB 0.110 40.938 40.800 0.046 0.000 1.080 174 D HN -0.084 nan 8.370 nan 0.000 0.497 175 A N 1.063 123.835 122.820 -0.080 0.000 1.883 175 A HA -0.011 4.309 4.320 -0.000 0.000 0.217 175 A C 2.277 179.839 177.584 -0.037 0.000 1.186 175 A CA 2.005 54.001 52.037 -0.069 0.000 0.624 175 A CB -0.629 18.301 19.000 -0.116 0.000 0.822 175 A HN 0.516 nan 8.150 nan 0.000 0.444 176 A N -0.714 122.045 122.820 -0.101 0.000 1.877 176 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 176 A C 1.931 179.543 177.584 0.046 0.000 1.186 176 A CA 1.746 53.743 52.037 -0.066 0.000 0.620 176 A CB -1.068 17.860 19.000 -0.119 0.000 0.822 176 A HN 0.780 nan 8.150 nan 0.000 0.443 177 H N -2.742 116.334 119.070 0.009 0.000 2.389 177 H HA -0.152 4.404 4.556 -0.000 0.000 0.299 177 H C 2.164 177.506 175.328 0.023 0.000 1.081 177 H CA 1.347 57.400 56.048 0.007 0.000 1.345 177 H CB -0.130 29.634 29.762 0.004 0.000 1.393 177 H HN 0.802 nan 8.280 nan 0.000 0.520 178 H N 0.493 119.612 119.070 0.082 0.000 2.321 178 H HA -0.084 4.472 4.556 -0.000 0.000 0.300 178 H C 2.326 177.659 175.328 0.008 0.000 1.087 178 H CA 1.349 57.417 56.048 0.032 0.000 1.319 178 H CB 0.011 29.777 29.762 0.006 0.000 1.379 178 H HN 0.354 nan 8.280 nan 0.000 0.501 179 A N -0.550 122.377 122.820 0.177 0.000 1.902 179 A HA -0.176 4.144 4.320 -0.000 0.000 0.217 179 A C 2.448 180.049 177.584 0.028 0.000 1.181 179 A CA 1.979 54.068 52.037 0.087 0.000 0.623 179 A CB -1.025 17.991 19.000 0.026 0.000 0.818 179 A HN 0.555 nan 8.150 nan 0.000 0.443 180 T N -0.205 114.367 114.554 0.031 0.000 2.684 180 T HA -0.182 4.168 4.350 -0.000 0.000 0.267 180 T C 2.064 176.751 174.700 -0.021 0.000 1.036 180 T CA 1.616 63.721 62.100 0.007 0.000 1.148 180 T CB -0.279 68.606 68.868 0.030 0.000 0.863 180 T HN 0.501 nan 8.240 nan 0.000 0.436 181 R N 0.194 120.669 120.500 -0.041 0.000 2.094 181 R HA -0.081 4.259 4.340 -0.000 0.000 0.239 181 R C 2.375 178.624 176.300 -0.085 0.000 1.137 181 R CA 1.259 57.309 56.100 -0.084 0.000 0.943 181 R CB -0.670 29.540 30.300 -0.149 0.000 0.850 181 R HN 0.241 nan 8.270 nan 0.000 0.433 182 L N 0.167 121.334 121.223 -0.093 0.000 2.046 182 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 182 L C 2.412 179.265 176.870 -0.028 0.000 1.077 182 L CA 1.621 56.425 54.840 -0.059 0.000 0.747 182 L CB -0.471 41.576 42.059 -0.020 0.000 0.896 182 L HN 0.190 nan 8.230 nan 0.000 0.432 183 M N -1.023 118.565 119.600 -0.021 0.000 2.175 183 M HA -0.056 4.424 4.480 -0.000 0.000 0.264 183 M C 2.353 178.643 176.300 -0.017 0.000 1.063 183 M CA 1.528 56.819 55.300 -0.015 0.000 1.119 183 M CB -1.958 30.631 32.600 -0.018 0.000 1.377 183 M HN 0.329 nan 8.290 nan 0.000 0.415 184 G N 0.625 109.410 108.800 -0.024 0.000 2.469 184 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 184 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 184 G C 1.653 176.540 174.900 -0.022 0.000 1.150 184 G CA 0.937 46.022 45.100 -0.025 0.000 0.763 184 G HN 0.468 nan 8.290 nan 0.000 0.561 185 I N 1.161 121.715 120.570 -0.026 0.000 2.193 185 I HA -0.061 4.109 4.170 -0.000 0.000 0.240 185 I C 3.300 179.409 176.117 -0.012 0.000 1.084 185 I CA 0.905 62.192 61.300 -0.021 0.000 1.365 185 I CB -0.361 37.623 38.000 -0.028 0.000 1.064 185 I HN 0.221 nan 8.210 nan 0.000 0.410 186 A N 1.011 123.825 122.820 -0.010 0.000 1.940 186 A HA -0.139 4.181 4.320 -0.000 0.000 0.219 186 A C 2.275 179.860 177.584 0.003 0.000 1.176 186 A CA 1.594 53.630 52.037 -0.002 0.000 0.631 186 A CB -0.713 18.288 19.000 0.002 0.000 0.814 186 A HN 0.428 nan 8.150 nan 0.000 0.446 187 L N -1.871 119.353 121.223 0.002 0.000 2.298 187 L HA 0.108 4.448 4.340 -0.000 0.000 0.209 187 L C 2.650 179.523 176.870 0.004 0.000 1.084 187 L CA 0.722 55.566 54.840 0.008 0.000 0.816 187 L CB -0.489 41.577 42.059 0.012 0.000 0.967 187 L HN 0.446 nan 8.230 nan 0.000 0.460 188 G N -0.331 108.468 108.800 -0.002 0.000 2.494 188 G HA2 0.316 4.276 3.960 -0.000 0.000 0.216 188 G HA3 0.316 4.276 3.960 -0.000 0.000 0.216 188 G C 0.890 175.788 174.900 -0.003 0.000 1.140 188 G CA 0.579 45.677 45.100 -0.003 0.000 0.801 188 G HN 0.487 nan 8.290 nan 0.000 0.536 189 G N -0.772 108.026 108.800 -0.004 0.000 2.829 189 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.628 189 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.628 189 G C 0.607 175.504 174.900 -0.006 0.000 1.412 189 G CA -0.177 44.921 45.100 -0.003 0.000 0.864 189 G HN 0.398 nan 8.290 nan 0.000 0.544 190 L N 1.279 122.499 121.223 -0.006 0.000 2.341 190 L HA 0.200 4.540 4.340 -0.000 0.000 0.214 190 L C 2.373 179.239 176.870 -0.007 0.000 1.115 190 L CA 0.733 55.568 54.840 -0.007 0.000 0.820 190 L CB -0.666 41.389 42.059 -0.006 0.000 0.944 190 L HN 0.902 nan 8.230 nan 0.000 0.452 191 G N 0.922 109.719 108.800 -0.005 0.000 2.265 191 G HA2 0.212 4.172 3.960 -0.000 0.000 0.240 191 G HA3 0.212 4.172 3.960 -0.000 0.000 0.240 191 G C 0.297 175.193 174.900 -0.005 0.000 1.270 191 G CA 0.056 45.153 45.100 -0.004 0.000 0.901 191 G HN 0.312 nan 8.290 nan 0.000 0.507 192 A N 4.213 127.030 122.820 -0.005 0.000 2.520 192 A HA 0.497 4.816 4.320 -0.000 0.000 0.245 192 A C -0.644 176.937 177.584 -0.005 0.000 1.072 192 A CA -0.808 51.226 52.037 -0.006 0.000 0.761 192 A CB -0.314 18.683 19.000 -0.005 0.000 1.004 192 A HN 0.739 nan 8.150 nan 0.000 0.499 193 P HA 0.000 nan 4.420 nan 0.000 0.216 193 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 193 P CB 0.000 31.696 31.700 -0.006 0.000 0.726