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 1svw_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVTKSEIVI SAVKPEQYPE GGLPEIALAG RSNVGKSSFI NSLINRKNLA DATA SEQUENCE RTSSKPGKTQ TLNFYIINDE LHFVDVPGYG FXXXXXXERE AWGRMIETYI DATA SEQUENCE TTREELKAVV QIVDLRHAPS NDDVQMYEFL KYYGIPVIVI ATKADKIPKG DATA SEQUENCE KWDKHAKVVR QTLNIDPEDE LILFSSETKK GKDEAWGAIK KMINR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.182 176.300 -0.197 0.000 1.140 1 M CA 0.000 55.171 55.300 -0.214 0.000 0.988 1 M CB 0.000 32.349 32.600 -0.419 0.000 1.302 2 K N 0.996 121.329 120.400 -0.112 0.000 2.414 2 K HA 0.512 4.832 4.320 -0.000 0.000 0.272 2 K C -0.635 175.912 176.600 -0.088 0.000 0.993 2 K CA -0.369 55.880 56.287 -0.065 0.000 0.964 2 K CB 1.833 34.309 32.500 -0.040 0.000 0.925 2 K HN 0.321 nan 8.250 nan 0.000 0.487 3 V N 2.064 121.959 119.914 -0.033 0.000 2.841 3 V HA 0.371 4.491 4.120 -0.000 0.000 0.310 3 V C -0.652 175.452 176.094 0.017 0.000 1.090 3 V CA -0.189 62.099 62.300 -0.020 0.000 0.930 3 V CB 2.366 34.208 31.823 0.030 0.000 1.014 3 V HN 1.060 nan 8.190 nan 0.000 0.425 4 T N 3.304 117.866 114.554 0.014 0.000 3.147 4 T HA 0.208 4.558 4.350 -0.000 0.000 0.275 4 T C 0.556 175.276 174.700 0.033 0.000 0.879 4 T CA -0.267 61.847 62.100 0.024 0.000 0.863 4 T CB 0.057 68.932 68.868 0.011 0.000 1.236 4 T HN 0.459 nan 8.240 nan 0.000 0.582 5 K N 3.932 124.350 120.400 0.030 0.000 2.449 5 K HA 0.289 4.609 4.320 -0.000 0.000 0.237 5 K C -0.815 175.832 176.600 0.079 0.000 1.265 5 K CA 0.073 56.386 56.287 0.044 0.000 1.193 5 K CB -0.801 31.715 32.500 0.028 0.000 1.515 5 K HN 0.217 nan 8.250 nan 0.000 0.259 6 S N 2.317 118.064 115.700 0.080 0.000 2.498 6 S HA 0.420 4.890 4.470 -0.000 0.000 0.317 6 S C -0.728 173.929 174.600 0.094 0.000 1.090 6 S CA -0.798 57.460 58.200 0.096 0.000 1.089 6 S CB 1.925 65.167 63.200 0.070 0.000 0.997 6 S HN 0.523 nan 8.310 nan 0.000 0.470 7 E N 2.638 122.923 120.200 0.141 0.000 2.720 7 E HA 0.140 4.490 4.350 -0.000 0.000 0.298 7 E C -1.407 175.349 176.600 0.260 0.000 1.150 7 E CA -0.557 55.938 56.400 0.158 0.000 0.921 7 E CB 0.863 30.631 29.700 0.113 0.000 1.164 7 E HN 0.557 nan 8.360 nan 0.000 0.447 8 I N 3.087 123.850 120.570 0.322 0.000 3.473 8 I HA 0.167 4.337 4.170 -0.000 0.000 0.251 8 I C 0.221 176.423 176.117 0.141 0.000 1.240 8 I CA 0.138 61.631 61.300 0.322 0.000 1.030 8 I CB 0.935 39.083 38.000 0.247 0.000 1.541 8 I HN 0.537 nan 8.210 nan 0.000 0.805 9 V N 2.243 122.185 119.914 0.047 0.000 4.197 9 V HA 0.324 4.444 4.120 -0.000 0.000 0.176 9 V C -0.299 175.802 176.094 0.010 0.000 1.208 9 V CA 0.101 62.420 62.300 0.032 0.000 1.306 9 V CB 0.825 32.648 31.823 -0.000 0.000 1.585 9 V HN 0.665 nan 8.190 nan 0.000 0.552 10 I N -1.674 118.900 120.570 0.007 0.000 2.710 10 I HA 0.568 4.738 4.170 -0.000 0.000 0.290 10 I C -1.072 175.107 176.117 0.104 0.000 1.318 10 I CA -0.440 60.877 61.300 0.029 0.000 1.045 10 I CB 2.194 40.202 38.000 0.012 0.000 1.307 10 I HN 0.030 nan 8.210 nan 0.000 0.424 11 S N 4.120 119.840 115.700 0.033 0.000 2.422 11 S HA 0.651 5.121 4.470 -0.000 0.000 0.283 11 S C 0.374 175.028 174.600 0.089 0.000 1.163 11 S CA -0.458 57.749 58.200 0.012 0.000 1.054 11 S CB 0.844 64.015 63.200 -0.048 0.000 0.967 11 S HN 0.810 nan 8.310 nan 0.000 0.499 12 A N 3.189 126.142 122.820 0.223 0.000 2.269 12 A HA 0.756 5.076 4.320 -0.000 0.000 0.319 12 A C 0.732 178.406 177.584 0.150 0.000 1.110 12 A CA -0.692 51.496 52.037 0.251 0.000 0.847 12 A CB 0.578 19.922 19.000 0.572 0.000 1.161 12 A HN 0.596 nan 8.150 nan 0.000 0.497 13 V N -0.177 119.797 119.914 0.100 0.000 3.054 13 V HA 0.155 4.275 4.120 -0.000 0.000 0.227 13 V C 0.384 176.519 176.094 0.067 0.000 1.252 13 V CA 0.984 63.319 62.300 0.057 0.000 1.279 13 V CB -0.468 31.367 31.823 0.019 0.000 1.118 13 V HN 0.808 nan 8.190 nan 0.000 0.504 14 K N 1.427 121.812 120.400 -0.025 0.000 2.221 14 K HA 0.436 4.756 4.320 -0.000 0.000 0.243 14 K C -2.013 174.318 176.600 -0.448 0.000 0.968 14 K CA -1.973 54.251 56.287 -0.106 0.000 0.846 14 K CB 1.238 33.688 32.500 -0.084 0.000 1.141 14 K HN -0.117 nan 8.250 nan 0.000 0.434 15 P HA -0.311 nan 4.420 nan 0.000 0.222 15 P C 0.089 176.824 177.300 -0.941 0.000 1.159 15 P CA 1.791 64.122 63.100 -1.282 0.000 0.920 15 P CB 0.057 31.526 31.700 -0.386 0.000 0.793 16 E N -0.580 119.364 120.200 -0.427 0.000 2.504 16 E HA -0.180 4.170 4.350 -0.000 0.000 0.206 16 E C 1.682 178.149 176.600 -0.221 0.000 1.109 16 E CA 0.819 57.071 56.400 -0.247 0.000 0.906 16 E CB -0.654 28.959 29.700 -0.145 0.000 0.843 16 E HN 0.559 nan 8.360 nan 0.000 0.584 17 Q N -1.352 118.261 119.800 -0.310 0.000 2.211 17 Q HA 0.140 4.480 4.340 -0.000 0.000 0.242 17 Q C -0.292 175.670 176.000 -0.063 0.000 0.825 17 Q CA -0.237 55.483 55.803 -0.138 0.000 0.951 17 Q CB 0.564 29.263 28.738 -0.065 0.000 1.130 17 Q HN 0.381 nan 8.270 nan 0.000 0.496 18 Y N 2.264 122.475 120.300 -0.149 0.000 2.385 18 Y HA 0.168 4.718 4.550 -0.000 0.000 0.346 18 Y C -1.671 173.987 175.900 -0.403 0.000 1.270 18 Y CA -2.331 55.480 58.100 -0.482 0.000 1.472 18 Y CB -0.300 37.937 38.460 -0.372 0.000 1.354 18 Y HN 0.013 nan 8.280 nan 0.000 0.611 19 P HA 0.174 nan 4.420 nan 0.000 0.279 19 P C -0.762 176.518 177.300 -0.033 0.000 1.282 19 P CA -0.091 62.917 63.100 -0.153 0.000 0.788 19 P CB 1.591 33.210 31.700 -0.134 0.000 1.139 20 E N -0.364 119.839 120.200 0.006 0.000 2.205 20 E HA 0.232 4.582 4.350 -0.000 0.000 0.219 20 E C 1.733 178.347 176.600 0.024 0.000 0.948 20 E CA 1.009 57.419 56.400 0.017 0.000 0.993 20 E CB -1.218 28.485 29.700 0.005 0.000 1.441 20 E HN 0.677 nan 8.360 nan 0.000 0.511 21 G N -0.083 108.724 108.800 0.010 0.000 4.156 21 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.222 21 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.222 21 G C 1.236 176.117 174.900 -0.033 0.000 1.624 21 G CA 1.894 46.985 45.100 -0.016 0.000 1.618 21 G HN 1.269 nan 8.290 nan 0.000 0.769 22 G N -1.902 106.877 108.800 -0.034 0.000 2.253 22 G HA2 0.033 3.993 3.960 -0.000 0.000 0.209 22 G HA3 0.033 3.993 3.960 -0.000 0.000 0.209 22 G C 0.416 175.281 174.900 -0.058 0.000 0.997 22 G CA 0.499 45.581 45.100 -0.029 0.000 0.640 22 G HN 1.400 nan 8.290 nan 0.000 0.496 23 L N 3.039 124.182 121.223 -0.134 0.000 2.517 23 L HA 0.274 4.614 4.340 -0.000 0.000 0.294 23 L C -0.954 175.856 176.870 -0.100 0.000 1.264 23 L CA -0.432 54.298 54.840 -0.183 0.000 0.839 23 L CB -0.356 41.456 42.059 -0.412 0.000 1.098 23 L HN 0.172 nan 8.230 nan 0.000 0.525 24 P HA 0.236 nan 4.420 nan 0.000 0.279 24 P C -1.179 176.173 177.300 0.087 0.000 1.252 24 P CA -0.598 62.516 63.100 0.023 0.000 0.811 24 P CB 1.122 32.834 31.700 0.020 0.000 1.035 25 E N 0.606 120.905 120.200 0.166 0.000 2.288 25 E HA 0.571 4.921 4.350 -0.000 0.000 0.268 25 E C -0.747 176.005 176.600 0.254 0.000 0.885 25 E CA -0.794 55.769 56.400 0.272 0.000 0.767 25 E CB 1.628 31.560 29.700 0.387 0.000 1.220 25 E HN 0.292 nan 8.360 nan 0.000 0.427 26 I N 2.156 122.911 120.570 0.308 0.000 2.439 26 I HA 0.409 4.579 4.170 -0.000 0.000 0.283 26 I C -0.251 176.066 176.117 0.333 0.000 1.023 26 I CA -0.501 61.002 61.300 0.337 0.000 1.100 26 I CB 0.821 39.095 38.000 0.457 0.000 1.238 26 I HN 0.556 nan 8.210 nan 0.000 0.445 27 A N 7.306 130.248 122.820 0.204 0.000 2.281 27 A HA 0.862 5.182 4.320 -0.000 0.000 0.329 27 A C -0.796 176.799 177.584 0.019 0.000 1.122 27 A CA -0.540 51.541 52.037 0.074 0.000 0.850 27 A CB 1.260 20.291 19.000 0.051 0.000 1.207 27 A HN 0.543 nan 8.150 nan 0.000 0.495 28 L N 0.783 121.974 121.223 -0.052 0.000 2.322 28 L HA 0.719 5.059 4.340 -0.000 0.000 0.281 28 L C 0.127 176.995 176.870 -0.003 0.000 1.014 28 L CA -0.043 54.746 54.840 -0.085 0.000 0.815 28 L CB 1.060 43.038 42.059 -0.135 0.000 1.247 28 L HN 0.894 nan 8.230 nan 0.000 0.421 29 A N 2.121 124.956 122.820 0.025 0.000 2.398 29 A HA 0.955 5.275 4.320 -0.000 0.000 0.301 29 A C -0.170 177.452 177.584 0.063 0.000 1.041 29 A CA 0.078 52.221 52.037 0.177 0.000 0.711 29 A CB 2.037 21.223 19.000 0.311 0.000 1.240 29 A HN 0.896 nan 8.150 nan 0.000 0.420 30 G N 0.467 109.191 108.800 -0.126 0.000 2.315 30 G HA2 0.469 4.429 3.960 -0.000 0.000 0.294 30 G HA3 0.469 4.429 3.960 -0.000 0.000 0.294 30 G C -0.751 173.375 174.900 -1.291 0.000 1.300 30 G CA -0.588 44.222 45.100 -0.482 0.000 0.843 30 G HN 0.976 nan 8.290 nan 0.000 0.527 31 R N -0.340 119.555 120.500 -1.008 0.000 2.801 31 R HA 0.573 4.913 4.340 -0.000 0.000 0.273 31 R C 0.434 176.456 176.300 -0.463 0.000 1.080 31 R CA 0.229 55.864 56.100 -0.774 0.000 1.197 31 R CB 0.249 30.403 30.300 -0.244 0.000 1.109 31 R HN 0.484 nan 8.270 nan 0.000 0.535 32 S N 1.363 116.874 115.700 -0.316 0.000 2.632 32 S HA 0.170 4.640 4.470 -0.000 0.000 0.271 32 S C 0.165 174.693 174.600 -0.119 0.000 1.260 32 S CA -0.222 57.861 58.200 -0.196 0.000 1.010 32 S CB 1.085 64.196 63.200 -0.148 0.000 0.965 32 S HN 0.882 nan 8.310 nan 0.000 0.534 33 N N -0.669 117.979 118.700 -0.086 0.000 2.900 33 N HA -0.158 4.582 4.740 -0.000 0.000 0.240 33 N C 0.547 176.027 175.510 -0.049 0.000 0.953 33 N CA 0.855 53.874 53.050 -0.053 0.000 0.950 33 N CB -1.318 37.147 38.487 -0.037 0.000 1.102 33 N HN 0.292 nan 8.380 nan 0.000 0.593 34 V N -0.895 118.971 119.914 -0.080 0.000 2.488 34 V HA 0.201 4.321 4.120 -0.000 0.000 0.246 34 V C 1.531 177.593 176.094 -0.052 0.000 1.046 34 V CA 1.962 64.217 62.300 -0.076 0.000 1.053 34 V CB -0.222 31.525 31.823 -0.128 0.000 0.679 34 V HN 0.690 nan 8.190 nan 0.000 0.458 35 G N -0.066 108.702 108.800 -0.053 0.000 2.629 35 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.154 35 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.154 35 G C 0.262 175.153 174.900 -0.014 0.000 1.077 35 G CA 0.309 45.400 45.100 -0.016 0.000 0.831 35 G HN 0.374 nan 8.290 nan 0.000 0.495 36 K N 0.331 120.696 120.400 -0.057 0.000 2.005 36 K HA 0.108 4.428 4.320 -0.000 0.000 0.206 36 K C 2.747 179.325 176.600 -0.038 0.000 1.044 36 K CA 1.617 57.860 56.287 -0.073 0.000 0.942 36 K CB -0.228 32.215 32.500 -0.096 0.000 0.727 36 K HN 0.307 nan 8.250 nan 0.000 0.439 37 S N 0.737 116.413 115.700 -0.039 0.000 2.365 37 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 37 S C 2.105 176.669 174.600 -0.060 0.000 1.039 37 S CA 1.877 60.052 58.200 -0.043 0.000 1.033 37 S CB -0.678 62.505 63.200 -0.029 0.000 0.887 37 S HN 0.511 nan 8.310 nan 0.000 0.447 38 S N 1.908 117.595 115.700 -0.022 0.000 2.353 38 S HA -0.213 4.257 4.470 -0.000 0.000 0.222 38 S C 1.676 176.290 174.600 0.025 0.000 1.035 38 S CA 1.451 59.651 58.200 0.001 0.000 1.025 38 S CB -1.004 62.219 63.200 0.039 0.000 0.902 38 S HN 0.435 nan 8.310 nan 0.000 0.440 39 F N 2.494 122.387 119.950 -0.096 0.000 2.063 39 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 39 F C 1.980 177.595 175.800 -0.309 0.000 1.105 39 F CA 1.946 59.823 58.000 -0.204 0.000 1.215 39 F CB -0.572 38.158 39.000 -0.451 0.000 0.972 39 F HN 0.250 nan 8.300 nan 0.000 0.483 40 I N 0.126 120.481 120.570 -0.358 0.000 2.142 40 I HA -0.350 3.820 4.170 -0.000 0.000 0.240 40 I C 2.327 178.230 176.117 -0.357 0.000 1.078 40 I CA 1.472 62.408 61.300 -0.607 0.000 1.343 40 I CB -0.801 36.903 38.000 -0.492 0.000 1.046 40 I HN 0.199 nan 8.210 nan 0.000 0.405 41 N N 0.487 119.049 118.700 -0.230 0.000 2.061 41 N HA -0.223 4.517 4.740 -0.000 0.000 0.193 41 N C 2.043 177.486 175.510 -0.111 0.000 1.030 41 N CA 1.971 54.928 53.050 -0.155 0.000 0.856 41 N CB -0.389 38.026 38.487 -0.120 0.000 1.023 41 N HN 0.241 nan 8.380 nan 0.000 0.424 42 S N -0.058 115.573 115.700 -0.116 0.000 2.402 42 S HA -0.030 4.440 4.470 -0.000 0.000 0.229 42 S C 1.905 176.450 174.600 -0.093 0.000 1.021 42 S CA 0.406 58.560 58.200 -0.076 0.000 0.974 42 S CB -0.152 63.037 63.200 -0.018 0.000 0.800 42 S HN 0.129 nan 8.310 nan 0.000 0.484 43 L N 2.313 123.391 121.223 -0.241 0.000 2.027 43 L HA 0.132 4.472 4.340 -0.000 0.000 0.206 43 L C 2.057 179.024 176.870 0.163 0.000 1.074 43 L CA 1.749 56.443 54.840 -0.245 0.000 0.745 43 L CB -0.719 40.951 42.059 -0.648 0.000 0.898 43 L HN 0.622 nan 8.230 nan 0.000 0.433 44 I N -3.064 117.615 120.570 0.180 0.000 3.646 44 I HA 0.067 4.237 4.170 -0.000 0.000 0.301 44 I C -0.199 175.996 176.117 0.131 0.000 1.276 44 I CA 0.064 61.513 61.300 0.248 0.000 1.254 44 I CB -0.585 37.559 38.000 0.240 0.000 1.020 44 I HN 0.288 nan 8.210 nan 0.000 0.473 45 N N 3.402 122.151 118.700 0.081 0.000 2.671 45 N HA -0.158 4.582 4.740 -0.000 0.000 0.261 45 N C -0.758 174.765 175.510 0.022 0.000 1.053 45 N CA 0.732 53.809 53.050 0.044 0.000 0.732 45 N CB -0.716 37.806 38.487 0.059 0.000 0.887 45 N HN 0.632 nan 8.380 nan 0.000 0.546 46 R N 0.504 121.001 120.500 -0.003 0.000 2.584 46 R HA 0.183 4.523 4.340 -0.000 0.000 0.276 46 R C 0.568 176.846 176.300 -0.038 0.000 1.046 46 R CA -0.728 55.360 56.100 -0.021 0.000 0.906 46 R CB 1.567 31.845 30.300 -0.037 0.000 1.215 46 R HN 0.099 nan 8.270 nan 0.000 0.449 47 K N 1.072 121.453 120.400 -0.032 0.000 2.504 47 K HA 0.172 4.492 4.320 -0.000 0.000 0.199 47 K C 0.183 176.758 176.600 -0.041 0.000 1.028 47 K CA 0.573 56.840 56.287 -0.034 0.000 1.164 47 K CB -0.054 32.432 32.500 -0.023 0.000 0.877 47 K HN 0.619 nan 8.250 nan 0.000 0.508 48 N N -0.699 117.966 118.700 -0.058 0.000 3.585 48 N HA -0.092 4.648 4.740 -0.000 0.000 0.135 48 N C 0.372 175.831 175.510 -0.085 0.000 0.988 48 N CA 0.199 53.211 53.050 -0.063 0.000 3.015 48 N CB -0.238 38.228 38.487 -0.036 0.000 1.178 48 N HN 0.124 nan 8.380 nan 0.000 0.799 49 L N 0.808 121.953 121.223 -0.131 0.000 2.079 49 L HA 0.085 4.425 4.340 -0.000 0.000 0.210 49 L C 1.052 177.765 176.870 -0.262 0.000 1.081 49 L CA 2.041 56.777 54.840 -0.172 0.000 0.752 49 L CB -0.024 41.900 42.059 -0.224 0.000 0.896 49 L HN 0.176 nan 8.230 nan 0.000 0.433 50 A N 0.875 123.484 122.820 -0.353 0.000 3.249 50 A HA 0.311 4.631 4.320 -0.000 0.000 0.297 50 A C -0.274 177.278 177.584 -0.054 0.000 1.302 50 A CA -0.730 51.156 52.037 -0.252 0.000 1.074 50 A CB -0.390 18.370 19.000 -0.400 0.000 1.132 50 A HN 0.323 nan 8.150 nan 0.000 0.575 51 R N 1.481 121.972 120.500 -0.015 0.000 4.489 51 R HA -0.142 4.198 4.340 -0.000 0.000 0.116 51 R C 0.902 177.196 176.300 -0.010 0.000 0.264 51 R CA 1.350 57.447 56.100 -0.005 0.000 0.826 51 R CB -1.828 28.483 30.300 0.018 0.000 1.062 51 R HN 0.842 nan 8.270 nan 0.000 0.237 52 T N -1.786 112.755 114.554 -0.022 0.000 2.793 52 T HA 0.547 4.897 4.350 -0.000 0.000 0.299 52 T C 0.662 175.352 174.700 -0.016 0.000 1.038 52 T CA 0.083 62.170 62.100 -0.021 0.000 0.948 52 T CB 1.810 70.663 68.868 -0.026 0.000 1.231 52 T HN 0.553 nan 8.240 nan 0.000 0.538 53 S N -1.595 114.095 115.700 -0.017 0.000 2.761 53 S HA 0.564 5.034 4.470 -0.000 0.000 0.290 53 S C -1.890 172.701 174.600 -0.014 0.000 1.222 53 S CA -0.725 57.467 58.200 -0.014 0.000 0.954 53 S CB 0.760 63.952 63.200 -0.014 0.000 1.281 53 S HN 0.960 nan 8.310 nan 0.000 0.527 54 S N 1.146 116.838 115.700 -0.013 0.000 2.680 54 S HA 0.550 5.020 4.470 -0.000 0.000 0.262 54 S C -0.750 173.843 174.600 -0.012 0.000 1.138 54 S CA -0.663 57.530 58.200 -0.012 0.000 1.072 54 S CB 1.441 64.635 63.200 -0.009 0.000 1.097 54 S HN 0.716 nan 8.310 nan 0.000 0.468 55 K N -0.471 119.920 120.400 -0.015 0.000 3.448 55 K HA -0.116 4.204 4.320 -0.000 0.000 0.292 55 K C -1.677 174.912 176.600 -0.018 0.000 0.847 55 K CA 1.467 57.744 56.287 -0.016 0.000 1.278 55 K CB -2.966 29.527 32.500 -0.012 0.000 1.266 55 K HN 0.560 nan 8.250 nan 0.000 0.523 56 P HA 0.258 nan 4.420 nan 0.000 0.273 56 P C 0.306 177.594 177.300 -0.020 0.000 1.324 56 P CA 1.260 64.352 63.100 -0.014 0.000 0.728 56 P CB 0.346 32.040 31.700 -0.009 0.000 1.614 57 G N -0.637 108.153 108.800 -0.017 0.000 4.002 57 G HA2 0.175 4.135 3.960 -0.000 0.000 0.280 57 G HA3 0.175 4.135 3.960 -0.000 0.000 0.280 57 G C 0.250 175.140 174.900 -0.016 0.000 3.418 57 G CA -0.216 44.872 45.100 -0.021 0.000 0.589 57 G HN 0.318 nan 8.290 nan 0.000 0.283 58 K N 0.633 121.020 120.400 -0.022 0.000 1.973 58 K HA 0.025 4.345 4.320 -0.000 0.000 0.210 58 K C 1.403 177.987 176.600 -0.028 0.000 1.045 58 K CA 1.361 57.636 56.287 -0.020 0.000 0.937 58 K CB -0.118 32.373 32.500 -0.016 0.000 0.721 58 K HN 0.411 nan 8.250 nan 0.000 0.438 59 T N 2.324 116.860 114.554 -0.029 0.000 2.871 59 T HA -0.026 4.324 4.350 -0.000 0.000 0.296 59 T C 0.589 175.242 174.700 -0.078 0.000 0.998 59 T CA -0.072 62.004 62.100 -0.041 0.000 1.162 59 T CB 0.966 69.816 68.868 -0.031 0.000 0.947 59 T HN 0.280 nan 8.240 nan 0.000 0.536 60 Q N 1.460 121.189 119.800 -0.118 0.000 2.423 60 Q HA 0.125 4.465 4.340 -0.000 0.000 0.231 60 Q C 1.258 177.096 176.000 -0.271 0.000 0.894 60 Q CA 0.470 56.142 55.803 -0.220 0.000 0.938 60 Q CB 0.343 28.966 28.738 -0.192 0.000 1.079 60 Q HN 0.837 nan 8.270 nan 0.000 0.552 61 T N -1.788 112.650 114.554 -0.193 0.000 2.773 61 T HA 0.643 4.993 4.350 -0.000 0.000 0.278 61 T C -0.140 174.409 174.700 -0.251 0.000 1.011 61 T CA -0.898 61.081 62.100 -0.201 0.000 1.014 61 T CB 0.868 69.649 68.868 -0.145 0.000 1.293 61 T HN 0.012 nan 8.240 nan 0.000 0.554 62 L N 1.923 122.955 121.223 -0.320 0.000 2.387 62 L HA 0.403 4.743 4.340 -0.000 0.000 0.267 62 L C -0.515 175.908 176.870 -0.745 0.000 1.197 62 L CA -0.816 53.659 54.840 -0.610 0.000 1.070 62 L CB -1.360 40.233 42.059 -0.776 0.000 1.349 62 L HN 0.452 nan 8.230 nan 0.000 0.422 63 N N 2.470 120.824 118.700 -0.577 0.000 2.405 63 N HA 0.245 4.985 4.740 -0.000 0.000 0.260 63 N C -0.780 174.212 175.510 -0.864 0.000 1.152 63 N CA 0.063 52.747 53.050 -0.610 0.000 0.948 63 N CB 0.257 38.388 38.487 -0.593 0.000 1.111 63 N HN 0.232 nan 8.380 nan 0.000 0.485 64 F N 2.528 122.153 119.950 -0.541 0.000 2.405 64 F HA 0.194 4.721 4.527 -0.000 0.000 0.358 64 F C -0.159 175.379 175.800 -0.437 0.000 1.151 64 F CA -0.602 57.108 58.000 -0.483 0.000 1.161 64 F CB -0.076 38.621 39.000 -0.505 0.000 1.245 64 F HN 0.389 nan 8.300 nan 0.000 0.545 65 Y N 4.401 124.758 120.300 0.096 0.000 2.518 65 Y HA 0.308 4.858 4.550 -0.000 0.000 0.344 65 Y C 0.550 176.588 175.900 0.230 0.000 0.982 65 Y CA -1.076 57.114 58.100 0.151 0.000 1.234 65 Y CB 0.336 38.903 38.460 0.177 0.000 1.114 65 Y HN 0.494 nan 8.280 nan 0.000 0.515 66 I N 4.641 125.435 120.570 0.373 0.000 2.696 66 I HA 0.194 4.364 4.170 -0.000 0.000 0.284 66 I C -0.859 175.423 176.117 0.276 0.000 1.129 66 I CA -0.072 61.510 61.300 0.469 0.000 1.410 66 I CB 0.370 38.617 38.000 0.412 0.000 1.399 66 I HN 0.418 nan 8.210 nan 0.000 0.579 67 I N 6.235 126.908 120.570 0.172 0.000 2.499 67 I HA 0.234 4.404 4.170 -0.000 0.000 0.288 67 I C -0.007 176.111 176.117 0.002 0.000 1.048 67 I CA -0.540 60.810 61.300 0.083 0.000 1.062 67 I CB 1.102 39.131 38.000 0.047 0.000 1.238 67 I HN 0.679 nan 8.210 nan 0.000 0.426 68 N N 3.469 122.166 118.700 -0.004 0.000 2.727 68 N HA -0.230 4.510 4.740 -0.000 0.000 0.249 68 N C -0.275 175.210 175.510 -0.043 0.000 1.048 68 N CA 0.957 53.982 53.050 -0.042 0.000 0.714 68 N CB -1.170 37.257 38.487 -0.100 0.000 0.959 68 N HN 0.713 nan 8.380 nan 0.000 0.544 69 D N -0.930 119.460 120.400 -0.017 0.000 2.764 69 D HA -0.244 4.396 4.640 -0.000 0.000 0.223 69 D C 0.916 177.176 176.300 -0.067 0.000 1.207 69 D CA 1.528 55.508 54.000 -0.033 0.000 0.614 69 D CB -0.180 40.607 40.800 -0.021 0.000 1.007 69 D HN 0.701 nan 8.370 nan 0.000 0.407 70 E N -1.448 118.701 120.200 -0.085 0.000 2.756 70 E HA 0.181 4.531 4.350 -0.000 0.000 0.192 70 E C 0.476 177.002 176.600 -0.123 0.000 1.022 70 E CA -0.106 56.235 56.400 -0.099 0.000 1.224 70 E CB 0.455 30.091 29.700 -0.107 0.000 1.252 70 E HN 0.183 nan 8.360 nan 0.000 0.494 71 L N -1.498 119.655 121.223 -0.117 0.000 2.301 71 L HA 0.581 4.921 4.340 -0.000 0.000 0.249 71 L C -0.835 176.022 176.870 -0.022 0.000 1.069 71 L CA -0.909 53.868 54.840 -0.104 0.000 0.865 71 L CB 0.365 42.393 42.059 -0.051 0.000 1.467 71 L HN 0.026 nan 8.230 nan 0.000 0.419 72 H N -0.435 118.662 119.070 0.045 0.000 2.529 72 H HA 0.561 5.116 4.556 -0.000 0.000 0.348 72 H C -1.438 174.009 175.328 0.199 0.000 1.079 72 H CA -0.454 55.676 56.048 0.136 0.000 1.198 72 H CB 2.174 32.067 29.762 0.219 0.000 1.521 72 H HN 0.458 nan 8.280 nan 0.000 0.514 73 F N 3.259 123.396 119.950 0.312 0.000 2.404 73 F HA 0.257 4.784 4.527 -0.000 0.000 0.354 73 F C -0.283 175.561 175.800 0.073 0.000 1.122 73 F CA -0.994 57.132 58.000 0.210 0.000 1.080 73 F CB 1.101 40.245 39.000 0.240 0.000 1.131 73 F HN 0.210 nan 8.300 nan 0.000 0.471 74 V N 3.453 123.455 119.914 0.147 0.000 2.311 74 V HA 0.118 4.238 4.120 -0.000 0.000 0.275 74 V C -0.534 175.396 176.094 -0.273 0.000 1.022 74 V CA -0.656 61.453 62.300 -0.318 0.000 0.830 74 V CB 1.252 32.754 31.823 -0.534 0.000 1.012 74 V HN 0.553 nan 8.190 nan 0.000 0.452 75 D N 4.046 124.278 120.400 -0.281 0.000 2.280 75 D HA 0.533 5.173 4.640 -0.000 0.000 0.243 75 D C -0.448 175.707 176.300 -0.242 0.000 1.129 75 D CA 0.111 54.017 54.000 -0.156 0.000 0.848 75 D CB 1.595 42.423 40.800 0.046 0.000 1.107 75 D HN 0.311 nan 8.370 nan 0.000 0.471 76 V N 4.969 124.788 119.914 -0.157 0.000 2.815 76 V HA 0.503 4.623 4.120 -0.000 0.000 0.314 76 V C -1.827 174.303 176.094 0.060 0.000 1.064 76 V CA -1.776 60.461 62.300 -0.105 0.000 0.952 76 V CB 1.675 33.437 31.823 -0.103 0.000 1.020 76 V HN 0.567 nan 8.190 nan 0.000 0.439 77 P HA 0.226 nan 4.420 nan 0.000 0.300 77 P C -0.093 177.354 177.300 0.245 0.000 1.294 77 P CA 0.189 63.411 63.100 0.204 0.000 0.757 77 P CB 0.274 32.128 31.700 0.257 0.000 1.377 78 G N -2.637 106.148 108.800 -0.025 0.000 2.511 78 G HA2 0.414 4.374 3.960 -0.000 0.000 0.318 78 G HA3 0.414 4.374 3.960 -0.000 0.000 0.318 78 G C -1.176 173.129 174.900 -0.992 0.000 1.210 78 G CA -0.791 44.037 45.100 -0.454 0.000 0.969 78 G HN 0.358 nan 8.290 nan 0.000 0.484 79 Y N 0.641 120.205 120.300 -1.227 0.000 2.805 79 Y HA 0.116 4.666 4.550 -0.000 0.000 0.386 79 Y C 1.526 176.956 175.900 -0.783 0.000 1.313 79 Y CA 0.831 58.154 58.100 -1.295 0.000 1.683 79 Y CB -0.431 37.652 38.460 -0.629 0.000 1.168 79 Y HN 1.060 nan 8.280 nan 0.000 0.514 80 G N 3.555 112.001 108.800 -0.590 0.000 2.977 80 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.686 80 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.686 80 G C -0.344 174.563 174.900 0.012 0.000 1.088 80 G CA -0.805 44.173 45.100 -0.203 0.000 0.845 80 G HN 0.662 nan 8.290 nan 0.000 0.565 89 R N 1.801 122.197 120.500 -0.173 0.000 2.052 89 R HA -0.018 4.322 4.340 -0.000 0.000 0.226 89 R C 1.873 178.124 176.300 -0.082 0.000 1.145 89 R CA 2.307 58.337 56.100 -0.118 0.000 0.952 89 R CB -0.238 30.015 30.300 -0.078 0.000 0.847 89 R HN 0.157 nan 8.270 nan 0.000 0.431 90 E N 1.183 121.338 120.200 -0.075 0.000 2.114 90 E HA -0.263 4.087 4.350 -0.000 0.000 0.199 90 E C 1.601 178.174 176.600 -0.044 0.000 1.008 90 E CA 1.547 57.919 56.400 -0.048 0.000 0.810 90 E CB -0.975 28.699 29.700 -0.044 0.000 0.739 90 E HN 0.403 nan 8.360 nan 0.000 0.456 91 A N 1.614 124.374 122.820 -0.101 0.000 2.279 91 A HA -0.131 4.189 4.320 -0.000 0.000 0.190 91 A C 1.797 179.383 177.584 0.003 0.000 1.210 91 A CA 1.693 53.673 52.037 -0.094 0.000 0.768 91 A CB -1.706 17.153 19.000 -0.236 0.000 0.887 91 A HN 0.467 nan 8.150 nan 0.000 0.530 92 W N -0.628 120.534 121.300 -0.229 0.000 2.248 92 W HA -0.424 4.236 4.660 -0.000 0.000 0.359 92 W C 2.123 178.655 176.519 0.022 0.000 1.690 92 W CA 4.027 61.390 57.345 0.030 0.000 1.776 92 W CB -1.259 28.215 29.460 0.022 0.000 0.947 92 W HN 0.643 nan 8.180 nan 0.000 0.469 93 G N -0.764 108.170 108.800 0.223 0.000 2.681 93 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.220 93 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.220 93 G C 1.445 176.248 174.900 -0.162 0.000 1.210 93 G CA 2.050 47.143 45.100 -0.011 0.000 0.783 93 G HN 0.465 nan 8.290 nan 0.000 0.609 94 R N -0.614 119.844 120.500 -0.069 0.000 2.119 94 R HA -0.145 4.195 4.340 -0.000 0.000 0.246 94 R C 2.648 178.910 176.300 -0.064 0.000 1.146 94 R CA 1.841 57.915 56.100 -0.044 0.000 0.962 94 R CB -0.424 29.874 30.300 -0.002 0.000 0.863 94 R HN 0.517 nan 8.270 nan 0.000 0.442 95 M N 0.315 119.855 119.600 -0.100 0.000 2.091 95 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 95 M C 2.235 178.424 176.300 -0.185 0.000 1.076 95 M CA 1.705 56.941 55.300 -0.106 0.000 1.111 95 M CB -0.282 32.233 32.600 -0.141 0.000 1.291 95 M HN 0.138 nan 8.290 nan 0.000 0.417 96 I N 0.760 121.040 120.570 -0.483 0.000 2.300 96 I HA -0.320 3.850 4.170 -0.000 0.000 0.252 96 I C 2.085 178.072 176.117 -0.217 0.000 1.119 96 I CA 1.994 63.002 61.300 -0.487 0.000 1.384 96 I CB -0.525 36.915 38.000 -0.933 0.000 1.062 96 I HN 0.553 nan 8.210 nan 0.000 0.426 97 E N -0.653 119.410 120.200 -0.229 0.000 2.014 97 E HA -0.180 4.170 4.350 -0.000 0.000 0.190 97 E C 2.106 178.725 176.600 0.032 0.000 0.980 97 E CA 1.643 57.997 56.400 -0.077 0.000 0.807 97 E CB -0.248 29.414 29.700 -0.062 0.000 0.770 97 E HN 0.455 nan 8.360 nan 0.000 0.451 98 T N 0.434 115.013 114.554 0.042 0.000 2.721 98 T HA -0.248 4.102 4.350 -0.000 0.000 0.268 98 T C 1.455 176.232 174.700 0.129 0.000 1.038 98 T CA 1.743 63.893 62.100 0.084 0.000 1.145 98 T CB -0.540 68.389 68.868 0.102 0.000 0.858 98 T HN 0.360 nan 8.240 nan 0.000 0.459 99 Y N 1.634 121.964 120.300 0.049 0.000 2.070 99 Y HA -0.131 4.419 4.550 -0.000 0.000 0.279 99 Y C 2.116 178.018 175.900 0.002 0.000 1.134 99 Y CA 1.388 59.514 58.100 0.043 0.000 1.113 99 Y CB -0.327 38.079 38.460 -0.089 0.000 0.981 99 Y HN 0.146 nan 8.280 nan 0.000 0.487 100 I N 0.221 120.646 120.570 -0.242 0.000 2.454 100 I HA -0.233 3.937 4.170 -0.000 0.000 0.254 100 I C 1.768 177.724 176.117 -0.268 0.000 1.156 100 I CA 1.749 62.873 61.300 -0.294 0.000 1.433 100 I CB -0.856 37.149 38.000 0.008 0.000 1.082 100 I HN 0.405 nan 8.210 nan 0.000 0.432 101 T N -3.266 111.170 114.554 -0.195 0.000 3.188 101 T HA 0.101 4.451 4.350 -0.000 0.000 0.250 101 T C 0.955 175.598 174.700 -0.095 0.000 1.077 101 T CA 0.523 62.510 62.100 -0.189 0.000 0.967 101 T CB -0.383 68.389 68.868 -0.159 0.000 1.006 101 T HN 0.444 nan 8.240 nan 0.000 0.552 102 T N -1.673 112.816 114.554 -0.108 0.000 3.769 102 T HA 0.393 4.743 4.350 -0.000 0.000 0.317 102 T C -0.218 174.447 174.700 -0.059 0.000 0.931 102 T CA -0.773 61.303 62.100 -0.041 0.000 1.005 102 T CB 0.168 69.057 68.868 0.036 0.000 1.202 102 T HN 0.169 nan 8.240 nan 0.000 0.501 103 R N 1.777 122.162 120.500 -0.193 0.000 2.352 103 R HA 0.500 4.839 4.340 -0.000 0.000 0.304 103 R C 0.971 177.189 176.300 -0.138 0.000 1.104 103 R CA -0.638 55.330 56.100 -0.220 0.000 0.991 103 R CB 0.407 30.306 30.300 -0.668 0.000 1.140 103 R HN 0.363 nan 8.270 nan 0.000 0.540 104 E N 1.823 121.994 120.200 -0.047 0.000 2.035 104 E HA -0.300 4.050 4.350 -0.000 0.000 0.204 104 E C 0.610 177.202 176.600 -0.013 0.000 1.025 104 E CA 2.024 58.410 56.400 -0.024 0.000 0.835 104 E CB 0.103 29.803 29.700 0.000 0.000 0.764 104 E HN 0.587 nan 8.360 nan 0.000 0.457 105 E N 1.001 121.211 120.200 0.017 0.000 2.108 105 E HA -0.195 4.155 4.350 -0.000 0.000 0.203 105 E C 0.773 177.413 176.600 0.067 0.000 1.022 105 E CA 0.530 56.963 56.400 0.056 0.000 0.823 105 E CB -0.380 29.390 29.700 0.116 0.000 0.744 105 E HN 0.097 nan 8.360 nan 0.000 0.456 106 L N 1.671 122.915 121.223 0.035 0.000 2.852 106 L HA -0.124 4.216 4.340 -0.000 0.000 0.281 106 L C 0.393 177.291 176.870 0.047 0.000 1.110 106 L CA 0.779 55.650 54.840 0.051 0.000 1.030 106 L CB 0.304 42.299 42.059 -0.107 0.000 1.405 106 L HN -0.137 nan 8.230 nan 0.000 0.464 107 K N 4.123 124.576 120.400 0.089 0.000 2.353 107 K HA 0.534 4.854 4.320 -0.000 0.000 0.195 107 K C -0.084 176.569 176.600 0.087 0.000 1.031 107 K CA 0.673 57.004 56.287 0.074 0.000 1.079 107 K CB 0.275 32.821 32.500 0.076 0.000 0.857 107 K HN 0.739 nan 8.250 nan 0.000 0.535 108 A N -0.263 122.623 122.820 0.110 0.000 2.601 108 A HA 0.325 4.645 4.320 -0.000 0.000 0.303 108 A C -1.492 176.168 177.584 0.128 0.000 1.004 108 A CA -0.693 51.410 52.037 0.110 0.000 0.742 108 A CB 0.817 19.886 19.000 0.114 0.000 1.250 108 A HN -0.157 nan 8.150 nan 0.000 0.406 109 V N 2.839 122.819 119.914 0.110 0.000 2.266 109 V HA 0.246 4.366 4.120 -0.000 0.000 0.271 109 V C 0.300 176.418 176.094 0.040 0.000 1.032 109 V CA -0.519 61.844 62.300 0.105 0.000 0.806 109 V CB 1.159 33.070 31.823 0.146 0.000 1.052 109 V HN 0.849 nan 8.190 nan 0.000 0.449 110 V N 4.879 124.769 119.914 -0.039 0.000 2.546 110 V HA -0.084 4.036 4.120 -0.000 0.000 0.279 110 V C 0.758 176.723 176.094 -0.215 0.000 0.968 110 V CA 0.728 62.897 62.300 -0.218 0.000 1.157 110 V CB -0.083 31.443 31.823 -0.495 0.000 0.938 110 V HN 0.916 nan 8.190 nan 0.000 0.464 111 Q N 5.556 125.273 119.800 -0.138 0.000 2.274 111 Q HA 0.564 4.904 4.340 -0.000 0.000 0.256 111 Q C -0.868 175.022 176.000 -0.183 0.000 0.927 111 Q CA -0.405 55.351 55.803 -0.078 0.000 0.939 111 Q CB 0.964 29.719 28.738 0.030 0.000 1.201 111 Q HN 0.737 nan 8.270 nan 0.000 0.426 112 I N 3.792 124.254 120.570 -0.180 0.000 2.608 112 I HA 0.533 4.703 4.170 -0.000 0.000 0.295 112 I C -0.848 175.187 176.117 -0.137 0.000 1.049 112 I CA -0.994 60.177 61.300 -0.215 0.000 1.063 112 I CB 2.142 39.957 38.000 -0.307 0.000 1.248 112 I HN 0.416 nan 8.210 nan 0.000 0.424 113 V N 4.492 124.331 119.914 -0.126 0.000 3.114 113 V HA 0.372 4.492 4.120 -0.000 0.000 0.308 113 V C -1.089 174.933 176.094 -0.120 0.000 1.168 113 V CA -0.571 61.674 62.300 -0.092 0.000 1.015 113 V CB 2.569 34.356 31.823 -0.059 0.000 1.050 113 V HN 0.695 nan 8.190 nan 0.000 0.433 114 D N 3.198 123.524 120.400 -0.124 0.000 2.342 114 D HA 0.061 4.701 4.640 -0.000 0.000 0.260 114 D C 0.865 176.918 176.300 -0.412 0.000 1.278 114 D CA 0.077 53.936 54.000 -0.234 0.000 0.910 114 D CB 1.476 42.190 40.800 -0.143 0.000 1.079 114 D HN 0.565 nan 8.370 nan 0.000 0.496 115 L N 5.300 126.313 121.223 -0.349 0.000 2.275 115 L HA -0.092 4.248 4.340 -0.000 0.000 0.215 115 L C 1.858 178.334 176.870 -0.656 0.000 1.119 115 L CA 1.291 55.910 54.840 -0.369 0.000 0.790 115 L CB -0.091 41.812 42.059 -0.260 0.000 0.919 115 L HN 0.262 nan 8.230 nan 0.000 0.443 116 R N 0.543 120.595 120.500 -0.747 0.000 2.395 116 R HA 0.014 4.353 4.340 -0.000 0.000 0.203 116 R C -0.501 175.430 176.300 -0.615 0.000 1.076 116 R CA 0.615 56.301 56.100 -0.690 0.000 1.059 116 R CB -0.869 29.264 30.300 -0.279 0.000 0.860 116 R HN 0.641 nan 8.270 nan 0.000 0.476 117 H N -3.268 115.655 119.070 -0.245 0.000 3.027 117 H HA 0.190 4.746 4.556 -0.000 0.000 0.290 117 H C -1.141 174.239 175.328 0.087 0.000 1.190 117 H CA -0.714 55.387 56.048 0.088 0.000 1.637 117 H CB -0.342 29.455 29.762 0.059 0.000 2.214 117 H HN 0.038 nan 8.280 nan 0.000 0.451 118 A N 3.601 126.569 122.820 0.246 0.000 2.613 118 A HA 0.190 4.510 4.320 -0.000 0.000 0.230 118 A C -1.884 175.774 177.584 0.123 0.000 1.051 118 A CA -0.223 51.900 52.037 0.143 0.000 0.754 118 A CB -0.668 18.403 19.000 0.118 0.000 0.979 118 A HN 0.558 nan 8.150 nan 0.000 0.510 119 P HA -0.029 nan 4.420 nan 0.000 0.275 119 P C 0.244 177.593 177.300 0.083 0.000 1.227 119 P CA 0.983 64.125 63.100 0.071 0.000 0.808 119 P CB 0.260 31.985 31.700 0.040 0.000 0.858 120 S N -0.620 115.129 115.700 0.082 0.000 2.739 120 S HA 0.318 4.788 4.470 -0.000 0.000 0.306 120 S C 0.886 175.501 174.600 0.025 0.000 1.115 120 S CA -0.524 57.712 58.200 0.060 0.000 0.985 120 S CB 0.992 64.238 63.200 0.076 0.000 1.133 120 S HN 0.358 nan 8.310 nan 0.000 0.541 121 N N 0.175 118.877 118.700 0.003 0.000 2.309 121 N HA -0.074 4.666 4.740 -0.000 0.000 0.182 121 N C 0.440 175.910 175.510 -0.067 0.000 1.018 121 N CA 1.108 54.147 53.050 -0.017 0.000 0.876 121 N CB -0.113 38.364 38.487 -0.017 0.000 0.972 121 N HN 0.577 nan 8.380 nan 0.000 0.434 122 D N 0.169 120.502 120.400 -0.112 0.000 2.289 122 D HA -0.042 4.598 4.640 -0.000 0.000 0.207 122 D C 0.864 176.875 176.300 -0.482 0.000 0.966 122 D CA 0.786 54.602 54.000 -0.308 0.000 0.868 122 D CB 0.019 40.629 40.800 -0.318 0.000 0.943 122 D HN 0.216 nan 8.370 nan 0.000 0.514 123 D N -0.928 119.386 120.400 -0.144 0.000 2.137 123 D HA -0.068 4.572 4.640 -0.000 0.000 0.202 123 D C 2.178 178.505 176.300 0.045 0.000 0.970 123 D CA 0.492 54.509 54.000 0.029 0.000 0.837 123 D CB 0.258 41.145 40.800 0.146 0.000 0.981 123 D HN 0.012 nan 8.370 nan 0.000 0.475 124 V N 0.471 120.409 119.914 0.040 0.000 2.307 124 V HA -0.239 3.880 4.120 -0.000 0.000 0.245 124 V C 2.412 178.579 176.094 0.122 0.000 1.045 124 V CA 1.506 63.866 62.300 0.101 0.000 1.024 124 V CB -0.707 31.159 31.823 0.071 0.000 0.651 124 V HN 0.168 nan 8.190 nan 0.000 0.449 125 Q N -0.520 119.298 119.800 0.030 0.000 1.985 125 Q HA -0.256 4.084 4.340 -0.000 0.000 0.207 125 Q C 2.190 178.243 176.000 0.089 0.000 0.996 125 Q CA 1.937 57.757 55.803 0.027 0.000 0.851 125 Q CB -0.236 28.467 28.738 -0.059 0.000 0.921 125 Q HN 0.390 nan 8.270 nan 0.000 0.418 126 M N -0.098 119.501 119.600 -0.002 0.000 2.771 126 M HA -0.164 4.316 4.480 -0.000 0.000 0.246 126 M C 0.700 177.194 176.300 0.322 0.000 1.054 126 M CA 1.093 56.461 55.300 0.113 0.000 1.068 126 M CB -0.532 32.048 32.600 -0.033 0.000 1.452 126 M HN 0.385 nan 8.290 nan 0.000 0.549 127 Y N -0.196 120.192 120.300 0.148 0.000 2.472 127 Y HA 0.091 4.641 4.550 -0.000 0.000 0.288 127 Y C 1.853 177.856 175.900 0.171 0.000 1.154 127 Y CA 0.959 59.151 58.100 0.155 0.000 1.238 127 Y CB -0.112 38.407 38.460 0.097 0.000 1.287 127 Y HN 0.220 nan 8.280 nan 0.000 0.524 128 E N 0.082 120.311 120.200 0.047 0.000 2.097 128 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 128 E C 1.951 178.576 176.600 0.042 0.000 1.000 128 E CA 1.820 58.194 56.400 -0.043 0.000 0.804 128 E CB -0.485 29.244 29.700 0.049 0.000 0.740 128 E HN 0.493 nan 8.360 nan 0.000 0.454 129 F N 1.515 121.502 119.950 0.061 0.000 2.046 129 F HA -0.214 4.313 4.527 -0.000 0.000 0.297 129 F C 1.755 177.714 175.800 0.265 0.000 1.123 129 F CA 1.450 59.560 58.000 0.184 0.000 1.199 129 F CB -0.294 38.809 39.000 0.173 0.000 0.972 129 F HN -0.088 nan 8.300 nan 0.000 0.474 130 L N 0.340 121.689 121.223 0.210 0.000 2.556 130 L HA -0.201 4.139 4.340 -0.000 0.000 0.230 130 L C 1.748 178.556 176.870 -0.102 0.000 1.163 130 L CA 0.849 55.728 54.840 0.065 0.000 0.819 130 L CB -0.955 41.236 42.059 0.219 0.000 0.939 130 L HN 0.285 nan 8.230 nan 0.000 0.452 131 K N -1.139 119.161 120.400 -0.165 0.000 2.306 131 K HA -0.030 4.290 4.320 -0.000 0.000 0.200 131 K C 1.794 178.281 176.600 -0.189 0.000 1.083 131 K CA 0.255 56.421 56.287 -0.201 0.000 0.959 131 K CB -0.880 31.454 32.500 -0.278 0.000 0.994 131 K HN 0.014 nan 8.250 nan 0.000 0.492 132 Y N 1.356 121.467 120.300 -0.314 0.000 2.264 132 Y HA -0.345 4.205 4.550 -0.000 0.000 0.282 132 Y C 1.194 176.663 175.900 -0.719 0.000 1.204 132 Y CA 1.740 59.541 58.100 -0.498 0.000 1.228 132 Y CB -0.114 37.993 38.460 -0.587 0.000 0.971 132 Y HN 0.098 nan 8.280 nan 0.000 0.538 133 Y N -2.097 117.981 120.300 -0.370 0.000 2.569 133 Y HA 0.446 4.996 4.550 -0.000 0.000 0.278 133 Y C 1.655 177.414 175.900 -0.236 0.000 1.130 133 Y CA 0.212 58.112 58.100 -0.332 0.000 1.280 133 Y CB -0.033 38.243 38.460 -0.306 0.000 1.379 133 Y HN -0.130 nan 8.280 nan 0.000 0.508 134 G N 1.428 110.216 108.800 -0.019 0.000 2.932 134 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.180 134 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.180 134 G C -0.798 174.095 174.900 -0.011 0.000 1.072 134 G CA -0.495 44.579 45.100 -0.042 0.000 0.997 134 G HN 0.120 nan 8.290 nan 0.000 0.541 135 I N -0.486 120.084 120.570 0.001 0.000 2.428 135 I HA 0.486 4.656 4.170 -0.000 0.000 0.296 135 I C -2.062 174.082 176.117 0.045 0.000 0.985 135 I CA -3.430 57.882 61.300 0.021 0.000 1.260 135 I CB 0.526 38.545 38.000 0.032 0.000 1.389 135 I HN -0.068 nan 8.210 nan 0.000 0.484 136 P HA 0.153 nan 4.420 nan 0.000 0.261 136 P C -0.472 176.876 177.300 0.080 0.000 1.203 136 P CA 0.231 63.367 63.100 0.060 0.000 0.767 136 P CB 0.515 32.248 31.700 0.055 0.000 0.785 137 V N 5.449 125.419 119.914 0.094 0.000 2.815 137 V HA 0.485 4.605 4.120 -0.000 0.000 0.314 137 V C 0.254 176.389 176.094 0.068 0.000 1.064 137 V CA -0.605 61.758 62.300 0.106 0.000 0.952 137 V CB 2.154 34.093 31.823 0.193 0.000 1.020 137 V HN 0.325 nan 8.190 nan 0.000 0.439 138 I N 3.219 123.804 120.570 0.024 0.000 2.493 138 I HA 0.350 4.520 4.170 -0.000 0.000 0.279 138 I C -0.409 175.651 176.117 -0.096 0.000 1.045 138 I CA -0.592 60.693 61.300 -0.026 0.000 1.106 138 I CB 1.781 39.759 38.000 -0.037 0.000 1.216 138 I HN 0.296 nan 8.210 nan 0.000 0.459 139 V N 6.344 126.202 119.914 -0.092 0.000 2.881 139 V HA 0.384 4.504 4.120 -0.000 0.000 0.303 139 V C 0.239 176.230 176.094 -0.172 0.000 1.070 139 V CA -0.277 61.936 62.300 -0.145 0.000 1.074 139 V CB 1.392 33.124 31.823 -0.153 0.000 1.012 139 V HN 0.436 nan 8.190 nan 0.000 0.482 140 I N 2.219 122.666 120.570 -0.204 0.000 2.599 140 I HA 0.360 4.530 4.170 -0.000 0.000 0.285 140 I C -0.146 175.875 176.117 -0.160 0.000 1.168 140 I CA -0.233 60.943 61.300 -0.207 0.000 1.060 140 I CB 1.631 39.395 38.000 -0.394 0.000 1.249 140 I HN 0.722 nan 8.210 nan 0.000 0.442 141 A N 4.691 127.440 122.820 -0.117 0.000 2.774 141 A HA 0.505 4.824 4.320 -0.000 0.000 0.326 141 A C 0.504 178.033 177.584 -0.092 0.000 1.478 141 A CA -0.169 51.794 52.037 -0.123 0.000 1.099 141 A CB 0.234 19.152 19.000 -0.136 0.000 1.148 141 A HN 0.699 nan 8.150 nan 0.000 0.519 142 T N 0.884 115.407 114.554 -0.052 0.000 2.640 142 T HA 0.184 4.534 4.350 -0.000 0.000 0.316 142 T C 0.832 175.508 174.700 -0.041 0.000 1.036 142 T CA 0.518 62.642 62.100 0.040 0.000 1.009 142 T CB 0.013 68.919 68.868 0.063 0.000 1.017 142 T HN 0.762 nan 8.240 nan 0.000 0.530 143 K N -0.588 119.803 120.400 -0.015 0.000 3.209 143 K HA -0.225 4.095 4.320 -0.000 0.000 0.289 143 K C 1.138 177.700 176.600 -0.064 0.000 1.191 143 K CA 0.523 56.783 56.287 -0.045 0.000 0.851 143 K CB -1.850 30.619 32.500 -0.051 0.000 1.242 143 K HN 0.643 nan 8.250 nan 0.000 0.480 144 A N 1.559 124.301 122.820 -0.129 0.000 2.285 144 A HA -0.218 4.102 4.320 -0.000 0.000 0.214 144 A C 1.842 179.460 177.584 0.057 0.000 1.188 144 A CA 1.880 53.780 52.037 -0.229 0.000 0.707 144 A CB -0.332 18.342 19.000 -0.544 0.000 0.771 144 A HN 0.591 nan 8.150 nan 0.000 0.488 145 D N 0.079 120.518 120.400 0.066 0.000 2.162 145 D HA -0.126 4.514 4.640 -0.000 0.000 0.203 145 D C 1.110 177.508 176.300 0.164 0.000 0.967 145 D CA 0.973 55.060 54.000 0.145 0.000 0.840 145 D CB -0.518 40.304 40.800 0.037 0.000 0.972 145 D HN 0.462 nan 8.370 nan 0.000 0.482 146 K N 0.332 120.799 120.400 0.112 0.000 2.591 146 K HA 0.247 4.567 4.320 -0.000 0.000 0.197 146 K C 0.194 176.868 176.600 0.123 0.000 1.026 146 K CA 0.189 56.528 56.287 0.087 0.000 1.127 146 K CB 0.162 32.688 32.500 0.043 0.000 0.871 146 K HN 0.302 nan 8.250 nan 0.000 0.507 147 I N 0.470 121.186 120.570 0.244 0.000 2.730 147 I HA 0.256 4.426 4.170 -0.000 0.000 0.298 147 I C -2.613 173.474 176.117 -0.050 0.000 1.089 147 I CA -3.117 58.320 61.300 0.228 0.000 1.041 147 I CB 2.216 40.513 38.000 0.495 0.000 1.235 147 I HN -0.300 nan 8.210 nan 0.000 0.423 148 P HA 0.132 nan 4.420 nan 0.000 0.270 148 P C 0.001 176.800 177.300 -0.835 0.000 1.242 148 P CA -0.232 62.652 63.100 -0.359 0.000 0.768 148 P CB 0.360 31.950 31.700 -0.185 0.000 0.820 149 K N 2.153 121.826 120.400 -1.212 0.000 2.374 149 K HA -0.193 4.127 4.320 -0.000 0.000 0.202 149 K C 1.947 178.058 176.600 -0.816 0.000 1.044 149 K CA 1.641 56.821 56.287 -1.846 0.000 0.933 149 K CB -0.624 31.209 32.500 -1.110 0.000 0.745 149 K HN 0.574 nan 8.250 nan 0.000 0.474 150 G N 1.864 110.382 108.800 -0.470 0.000 2.456 150 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.213 150 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.213 150 G C 1.141 175.989 174.900 -0.088 0.000 1.215 150 G CA 0.051 45.032 45.100 -0.199 0.000 0.805 150 G HN 0.042 nan 8.290 nan 0.000 0.537 151 K N 0.466 120.821 120.400 -0.075 0.000 2.668 151 K HA 0.031 4.351 4.320 -0.000 0.000 0.204 151 K C 1.501 178.223 176.600 0.204 0.000 1.016 151 K CA -0.305 56.009 56.287 0.045 0.000 1.131 151 K CB -0.201 32.327 32.500 0.047 0.000 0.891 151 K HN 0.406 nan 8.250 nan 0.000 0.499 152 W N 1.421 122.755 121.300 0.055 0.000 2.381 152 W HA -0.122 4.538 4.660 -0.000 0.000 0.323 152 W C 1.923 178.482 176.519 0.067 0.000 1.194 152 W CA 0.504 57.888 57.345 0.066 0.000 1.296 152 W CB -1.089 28.392 29.460 0.035 0.000 1.175 152 W HN 0.313 nan 8.180 nan 0.000 0.465 153 D N 0.426 121.001 120.400 0.292 0.000 2.191 153 D HA -0.258 4.382 4.640 -0.000 0.000 0.195 153 D C 1.965 178.335 176.300 0.116 0.000 1.003 153 D CA 1.992 56.089 54.000 0.162 0.000 0.867 153 D CB -0.152 40.718 40.800 0.117 0.000 0.926 153 D HN 0.120 nan 8.370 nan 0.000 0.450 154 K N -0.655 119.807 120.400 0.103 0.000 2.211 154 K HA -0.192 4.128 4.320 -0.000 0.000 0.204 154 K C 1.997 178.586 176.600 -0.018 0.000 1.047 154 K CA 1.122 57.422 56.287 0.023 0.000 0.935 154 K CB 0.003 32.498 32.500 -0.009 0.000 0.728 154 K HN 0.302 nan 8.250 nan 0.000 0.452 155 H N -1.104 118.016 119.070 0.083 0.000 2.557 155 H HA 0.194 4.750 4.556 -0.000 0.000 0.281 155 H C 1.769 177.112 175.328 0.024 0.000 0.990 155 H CA 0.871 56.953 56.048 0.056 0.000 1.278 155 H CB 0.390 30.196 29.762 0.074 0.000 1.451 155 H HN 0.279 nan 8.280 nan 0.000 0.516 156 A N 1.283 124.199 122.820 0.160 0.000 1.933 156 A HA -0.135 4.185 4.320 -0.000 0.000 0.218 156 A C 2.346 179.957 177.584 0.045 0.000 1.175 156 A CA 1.354 53.430 52.037 0.065 0.000 0.628 156 A CB -0.167 18.860 19.000 0.045 0.000 0.814 156 A HN 0.079 nan 8.150 nan 0.000 0.444 157 K N -0.053 120.378 120.400 0.052 0.000 2.062 157 K HA -0.015 4.305 4.320 -0.000 0.000 0.205 157 K C 1.823 178.439 176.600 0.026 0.000 1.051 157 K CA 1.316 57.621 56.287 0.031 0.000 0.941 157 K CB -0.495 32.021 32.500 0.028 0.000 0.719 157 K HN 0.260 nan 8.250 nan 0.000 0.440 158 V N 0.968 120.902 119.914 0.032 0.000 2.720 158 V HA -0.156 3.964 4.120 -0.000 0.000 0.256 158 V C 2.256 178.378 176.094 0.046 0.000 1.082 158 V CA 1.224 63.543 62.300 0.032 0.000 1.101 158 V CB 0.087 31.919 31.823 0.015 0.000 0.693 158 V HN 0.121 nan 8.190 nan 0.000 0.479 159 V N -0.146 119.793 119.914 0.043 0.000 2.599 159 V HA -0.038 4.082 4.120 -0.000 0.000 0.245 159 V C 2.431 178.511 176.094 -0.023 0.000 1.046 159 V CA 1.751 64.057 62.300 0.011 0.000 1.065 159 V CB -0.273 31.542 31.823 -0.014 0.000 0.703 159 V HN 0.503 nan 8.190 nan 0.000 0.464 160 R N -0.595 119.893 120.500 -0.020 0.000 2.280 160 R HA -0.112 4.228 4.340 -0.000 0.000 0.207 160 R C 2.124 178.421 176.300 -0.005 0.000 1.043 160 R CA 1.609 57.692 56.100 -0.029 0.000 1.006 160 R CB 0.004 30.296 30.300 -0.014 0.000 0.885 160 R HN 0.690 nan 8.270 nan 0.000 0.467 161 Q N -1.279 118.525 119.800 0.007 0.000 2.324 161 Q HA 0.008 4.348 4.340 -0.000 0.000 0.207 161 Q C 1.260 177.275 176.000 0.024 0.000 0.928 161 Q CA 1.056 56.870 55.803 0.019 0.000 0.890 161 Q CB 0.503 29.253 28.738 0.019 0.000 1.001 161 Q HN 0.213 nan 8.270 nan 0.000 0.517 162 T N 1.358 115.926 114.554 0.022 0.000 2.701 162 T HA -0.077 4.273 4.350 -0.000 0.000 0.263 162 T C 1.659 176.380 174.700 0.036 0.000 1.040 162 T CA 1.148 63.266 62.100 0.031 0.000 1.147 162 T CB -0.146 68.743 68.868 0.035 0.000 0.865 162 T HN 0.213 nan 8.240 nan 0.000 0.426 163 L N 1.247 122.475 121.223 0.008 0.000 2.376 163 L HA 0.113 4.453 4.340 -0.000 0.000 0.219 163 L C 1.165 178.091 176.870 0.094 0.000 1.133 163 L CA 0.416 55.265 54.840 0.015 0.000 0.816 163 L CB -0.798 41.146 42.059 -0.192 0.000 0.933 163 L HN 0.520 nan 8.230 nan 0.000 0.449 164 N N 0.820 119.556 118.700 0.060 0.000 2.756 164 N HA -0.218 4.522 4.740 -0.000 0.000 0.248 164 N C -0.037 175.554 175.510 0.135 0.000 1.062 164 N CA -0.386 52.718 53.050 0.089 0.000 0.696 164 N CB -0.846 37.706 38.487 0.109 0.000 0.946 164 N HN 0.284 nan 8.380 nan 0.000 0.548 165 I N 0.937 121.536 120.570 0.049 0.000 2.826 165 I HA -0.144 4.026 4.170 -0.000 0.000 0.295 165 I C 1.162 177.364 176.117 0.142 0.000 1.213 165 I CA 0.407 61.734 61.300 0.046 0.000 1.436 165 I CB 0.036 37.968 38.000 -0.113 0.000 1.348 165 I HN 0.351 nan 8.210 nan 0.000 0.570 166 D N 8.795 129.352 120.400 0.262 0.000 2.419 166 D HA 0.037 4.677 4.640 -0.000 0.000 0.236 166 D C -1.555 174.810 176.300 0.108 0.000 1.165 166 D CA -0.936 53.171 54.000 0.178 0.000 0.882 166 D CB 0.798 41.717 40.800 0.197 0.000 1.201 166 D HN 0.295 nan 8.370 nan 0.000 0.443 167 P HA 0.074 nan 4.420 nan 0.000 0.257 167 P C -0.140 177.189 177.300 0.049 0.000 1.281 167 P CA 0.427 63.559 63.100 0.053 0.000 0.826 167 P CB 0.352 32.076 31.700 0.041 0.000 1.237 168 E N -0.384 119.851 120.200 0.057 0.000 2.473 168 E HA 0.061 4.411 4.350 -0.000 0.000 0.204 168 E C -0.178 176.457 176.600 0.058 0.000 0.994 168 E CA -0.059 56.370 56.400 0.049 0.000 0.945 168 E CB 0.295 30.019 29.700 0.041 0.000 0.990 168 E HN 0.250 nan 8.360 nan 0.000 0.493 169 D N 1.850 122.295 120.400 0.076 0.000 2.198 169 D HA 0.069 4.709 4.640 -0.000 0.000 0.245 169 D C -0.462 175.866 176.300 0.048 0.000 1.079 169 D CA -0.060 53.986 54.000 0.078 0.000 0.854 169 D CB 1.313 42.190 40.800 0.127 0.000 1.148 169 D HN -0.004 nan 8.370 nan 0.000 0.456 170 E N 2.342 122.564 120.200 0.037 0.000 2.180 170 E HA 0.188 4.538 4.350 -0.000 0.000 0.283 170 E C -0.595 176.007 176.600 0.002 0.000 1.061 170 E CA -0.735 55.679 56.400 0.024 0.000 0.861 170 E CB 0.581 30.301 29.700 0.033 0.000 1.056 170 E HN 0.225 nan 8.360 nan 0.000 0.407 171 L N 5.651 126.871 121.223 -0.007 0.000 2.436 171 L HA 0.476 4.816 4.340 -0.000 0.000 0.265 171 L C -0.879 175.977 176.870 -0.025 0.000 1.168 171 L CA 0.280 55.102 54.840 -0.030 0.000 0.815 171 L CB 0.603 42.644 42.059 -0.030 0.000 1.109 171 L HN 0.663 nan 8.230 nan 0.000 0.462 172 I N 3.854 124.397 120.570 -0.045 0.000 2.741 172 I HA 0.169 4.339 4.170 -0.000 0.000 0.288 172 I C -1.450 174.639 176.117 -0.047 0.000 1.482 172 I CA -0.546 60.735 61.300 -0.032 0.000 1.050 172 I CB 1.804 39.807 38.000 0.006 0.000 1.388 172 I HN 0.390 nan 8.210 nan 0.000 0.428 173 L N 5.705 126.881 121.223 -0.078 0.000 2.375 173 L HA 0.575 4.915 4.340 -0.000 0.000 0.271 173 L C -0.649 176.220 176.870 -0.002 0.000 1.107 173 L CA 0.103 54.858 54.840 -0.141 0.000 0.806 173 L CB 0.539 42.374 42.059 -0.372 0.000 1.146 173 L HN 0.336 nan 8.230 nan 0.000 0.447 174 F N 0.380 120.210 119.950 -0.200 0.000 2.626 174 F HA 0.719 5.246 4.527 -0.000 0.000 0.311 174 F C -0.477 175.251 175.800 -0.121 0.000 1.088 174 F CA -0.501 57.428 58.000 -0.119 0.000 0.949 174 F CB 2.263 41.255 39.000 -0.013 0.000 1.322 174 F HN 0.374 nan 8.300 nan 0.000 0.461 175 S N 1.545 116.816 115.700 -0.714 0.000 2.750 175 S HA 0.378 4.848 4.470 -0.000 0.000 0.276 175 S C -0.989 173.256 174.600 -0.590 0.000 1.165 175 S CA -0.509 57.421 58.200 -0.450 0.000 1.047 175 S CB 0.876 63.902 63.200 -0.291 0.000 1.056 175 S HN 0.550 nan 8.310 nan 0.000 0.481 176 S N 3.672 119.220 115.700 -0.252 0.000 2.767 176 S HA 0.181 4.651 4.470 -0.000 0.000 0.253 176 S C 0.750 175.281 174.600 -0.115 0.000 1.082 176 S CA -0.233 57.884 58.200 -0.138 0.000 1.148 176 S CB 0.067 63.295 63.200 0.047 0.000 0.808 176 S HN 0.806 nan 8.310 nan 0.000 0.466 177 E N 1.124 121.234 120.200 -0.149 0.000 2.684 177 E HA -0.004 4.346 4.350 -0.000 0.000 0.204 177 E C 1.745 178.286 176.600 -0.097 0.000 0.900 177 E CA 1.070 57.415 56.400 -0.093 0.000 1.481 177 E CB -0.294 29.369 29.700 -0.062 0.000 1.468 177 E HN 0.369 nan 8.360 nan 0.000 0.778 178 T N -1.992 112.484 114.554 -0.129 0.000 3.018 178 T HA 0.291 4.641 4.350 -0.000 0.000 0.246 178 T C 0.172 174.784 174.700 -0.146 0.000 1.026 178 T CA 0.320 62.358 62.100 -0.103 0.000 1.081 178 T CB 0.324 69.155 68.868 -0.062 0.000 0.970 178 T HN -0.013 nan 8.240 nan 0.000 0.475 179 K N 0.172 120.411 120.400 -0.268 0.000 3.237 179 K HA -0.051 4.269 4.320 -0.000 0.000 0.258 179 K C -0.544 175.860 176.600 -0.328 0.000 1.283 179 K CA 0.153 56.235 56.287 -0.341 0.000 0.770 179 K CB -1.836 30.562 32.500 -0.170 0.000 1.707 179 K HN 0.339 nan 8.250 nan 0.000 0.542 180 K N 1.328 121.500 120.400 -0.380 0.000 2.110 180 K HA 0.284 4.604 4.320 -0.000 0.000 0.260 180 K C 1.150 177.618 176.600 -0.220 0.000 1.126 180 K CA 1.208 57.346 56.287 -0.249 0.000 1.005 180 K CB -0.385 31.971 32.500 -0.240 0.000 1.336 180 K HN 0.581 nan 8.250 nan 0.000 0.369 181 G N 2.893 111.661 108.800 -0.053 0.000 2.797 181 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.195 181 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.195 181 G C 1.076 176.160 174.900 0.306 0.000 1.026 181 G CA 0.063 45.286 45.100 0.205 0.000 0.759 181 G HN 0.442 nan 8.290 nan 0.000 0.475 182 K N 1.103 121.661 120.400 0.264 0.000 2.052 182 K HA -0.178 4.142 4.320 -0.000 0.000 0.215 182 K C 0.896 177.591 176.600 0.158 0.000 1.053 182 K CA 2.072 58.492 56.287 0.221 0.000 0.934 182 K CB -0.505 32.026 32.500 0.051 0.000 0.717 182 K HN 0.337 nan 8.250 nan 0.000 0.450 183 D N 0.985 121.470 120.400 0.142 0.000 2.490 183 D HA -0.003 4.637 4.640 -0.000 0.000 0.255 183 D C 0.443 176.841 176.300 0.163 0.000 1.248 183 D CA 0.443 54.541 54.000 0.164 0.000 0.887 183 D CB 0.193 41.059 40.800 0.109 0.000 0.978 183 D HN 0.448 nan 8.370 nan 0.000 0.491 184 E N -1.218 119.089 120.200 0.180 0.000 2.756 184 E HA 0.112 4.462 4.350 -0.000 0.000 0.218 184 E C 1.656 178.359 176.600 0.172 0.000 1.042 184 E CA 0.091 56.588 56.400 0.161 0.000 1.713 184 E CB -0.222 29.554 29.700 0.127 0.000 2.443 184 E HN 0.072 nan 8.360 nan 0.000 1.080 185 A N 1.025 123.934 122.820 0.148 0.000 1.986 185 A HA -0.179 4.141 4.320 -0.000 0.000 0.220 185 A C 1.482 179.136 177.584 0.118 0.000 1.171 185 A CA 1.268 53.358 52.037 0.087 0.000 0.640 185 A CB -1.061 17.904 19.000 -0.058 0.000 0.811 185 A HN 0.448 nan 8.150 nan 0.000 0.451 186 W N -0.556 120.816 121.300 0.121 0.000 3.077 186 W HA 0.147 4.807 4.660 -0.000 0.000 0.245 186 W C 2.124 178.688 176.519 0.076 0.000 1.316 186 W CA 0.062 57.464 57.345 0.095 0.000 1.537 186 W CB 0.174 29.674 29.460 0.066 0.000 1.131 186 W HN 0.462 nan 8.180 nan 0.000 0.695 187 G N 0.017 109.001 108.800 0.305 0.000 2.572 187 G HA2 -0.099 3.861 3.960 -0.000 0.000 0.214 187 G HA3 -0.099 3.861 3.960 -0.000 0.000 0.214 187 G C 1.629 176.634 174.900 0.175 0.000 1.246 187 G CA 0.929 46.149 45.100 0.199 0.000 0.835 187 G HN 0.185 nan 8.290 nan 0.000 0.551 188 A N 0.937 123.847 122.820 0.150 0.000 1.869 188 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 188 A C 2.392 180.068 177.584 0.153 0.000 1.203 188 A CA 1.842 53.954 52.037 0.124 0.000 0.638 188 A CB -0.685 18.375 19.000 0.099 0.000 0.831 188 A HN 0.409 nan 8.150 nan 0.000 0.450 189 I N -0.626 120.070 120.570 0.210 0.000 2.043 189 I HA -0.370 3.800 4.170 -0.000 0.000 0.231 189 I C 2.483 178.740 176.117 0.232 0.000 1.024 189 I CA 2.195 63.651 61.300 0.260 0.000 1.309 189 I CB -0.506 37.734 38.000 0.399 0.000 1.030 189 I HN 0.318 nan 8.210 nan 0.000 0.389 190 K N 0.451 121.017 120.400 0.276 0.000 2.207 190 K HA -0.288 4.032 4.320 -0.000 0.000 0.208 190 K C 2.107 178.763 176.600 0.093 0.000 1.046 190 K CA 1.789 58.162 56.287 0.144 0.000 0.929 190 K CB -0.241 32.316 32.500 0.095 0.000 0.720 190 K HN 0.315 nan 8.250 nan 0.000 0.463 191 K N -0.063 120.400 120.400 0.104 0.000 2.076 191 K HA 0.069 4.389 4.320 -0.000 0.000 0.204 191 K C 1.058 177.700 176.600 0.070 0.000 1.051 191 K CA 0.654 56.985 56.287 0.073 0.000 0.949 191 K CB 0.220 32.764 32.500 0.073 0.000 0.726 191 K HN 0.031 nan 8.250 nan 0.000 0.443 192 M N 1.249 120.903 119.600 0.090 0.000 3.742 192 M HA 0.127 4.607 4.480 -0.000 0.000 0.197 192 M C 0.373 176.725 176.300 0.086 0.000 1.417 192 M CA 0.946 56.297 55.300 0.085 0.000 1.653 192 M CB -0.297 32.362 32.600 0.098 0.000 1.079 192 M HN 0.251 nan 8.290 nan 0.000 0.558 193 I N -1.271 119.338 120.570 0.064 0.000 4.779 193 I HA -0.064 4.106 4.170 -0.000 0.000 0.302 193 I C 0.799 176.932 176.117 0.027 0.000 1.110 193 I CA 0.205 61.535 61.300 0.049 0.000 1.434 193 I CB 0.348 38.379 38.000 0.051 0.000 1.881 193 I HN 0.272 nan 8.210 nan 0.000 0.516 194 N N 1.185 119.900 118.700 0.026 0.000 2.353 194 N HA 0.150 4.890 4.740 -0.000 0.000 0.185 194 N C 0.738 176.259 175.510 0.018 0.000 1.098 194 N CA -0.056 53.002 53.050 0.013 0.000 0.872 194 N CB 0.135 38.627 38.487 0.008 0.000 0.970 194 N HN 0.108 nan 8.380 nan 0.000 0.467 195 R N 0.000 120.517 120.500 0.028 0.000 2.786 195 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 195 R CA 0.000 56.116 56.100 0.027 0.000 0.921 195 R CB 0.000 30.319 30.300 0.032 0.000 0.687 195 R HN 0.000 nan 8.270 nan 0.000 0.535