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 1m2n_1_B DATA FIRST_RESID 1 DATA SEQUENCE MDEKLLKTIA ESKYLVALTG AGVSAESGIP TFRGKDGLWN RYRPEELANP DATA SEQUENCE QAFAKDPEKV WKWYAWRMEK VFNAQPNKAH QAFAELERLG VLKCLITQNV DATA SEQUENCE DGLHERAGSR NVIHLHGSLR VVRCTSCNNS FEVESAPKIP PLPKCDKCGS DATA SEQUENCE LLRPGVVWAG EMLPPDVLDA AMREVERADV IIVAGTSAVV QPAASLPLIV DATA SEQUENCE KQRGGAIIEI NPDETPLTPI ADYSLRGKAG EVMDELVRHV RKALSLKLN 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 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.315 55.300 0.024 0.000 0.988 1 M CB 0.000 32.650 32.600 0.083 0.000 1.302 2 D N 1.649 122.036 120.400 -0.022 0.000 2.547 2 D HA 0.454 5.094 4.640 0.001 0.000 0.231 2 D C 0.546 176.818 176.300 -0.048 0.000 1.099 2 D CA -0.186 53.801 54.000 -0.021 0.000 0.901 2 D CB 1.874 42.676 40.800 0.004 0.000 1.478 2 D HN 0.595 nan 8.370 nan 0.000 0.471 3 E N 0.624 120.807 120.200 -0.029 0.000 2.072 3 E HA -0.163 4.187 4.350 0.001 0.000 0.191 3 E C 1.361 177.938 176.600 -0.039 0.000 0.985 3 E CA 0.707 57.086 56.400 -0.035 0.000 0.801 3 E CB 0.138 29.826 29.700 -0.020 0.000 0.750 3 E HN 0.386 nan 8.360 nan 0.000 0.452 4 K N 0.907 121.300 120.400 -0.012 0.000 2.026 4 K HA -0.182 4.139 4.320 0.001 0.000 0.208 4 K C 2.314 178.848 176.600 -0.110 0.000 1.048 4 K CA 0.812 57.109 56.287 0.018 0.000 0.929 4 K CB -0.142 32.444 32.500 0.143 0.000 0.713 4 K HN 0.003 nan 8.250 nan 0.000 0.439 5 L N 1.648 122.667 121.223 -0.340 0.000 1.990 5 L HA -0.208 4.133 4.340 0.001 0.000 0.213 5 L C 2.054 178.717 176.870 -0.345 0.000 1.072 5 L CA 1.653 56.043 54.840 -0.750 0.000 0.755 5 L CB -0.678 40.951 42.059 -0.717 0.000 0.889 5 L HN 0.214 nan 8.230 nan 0.000 0.432 6 L N -0.345 120.762 121.223 -0.193 0.000 2.046 6 L HA -0.236 4.105 4.340 0.001 0.000 0.208 6 L C 2.700 179.524 176.870 -0.076 0.000 1.077 6 L CA 2.047 56.824 54.840 -0.106 0.000 0.747 6 L CB -0.588 41.436 42.059 -0.058 0.000 0.896 6 L HN 0.368 nan 8.230 nan 0.000 0.432 7 K N -1.175 119.187 120.400 -0.062 0.000 2.057 7 K HA -0.187 4.133 4.320 0.001 0.000 0.207 7 K C 1.953 178.539 176.600 -0.023 0.000 1.049 7 K CA 1.878 58.147 56.287 -0.030 0.000 0.931 7 K CB -0.096 32.396 32.500 -0.012 0.000 0.714 7 K HN 0.265 nan 8.250 nan 0.000 0.440 8 T N 1.730 116.265 114.554 -0.032 0.000 2.643 8 T HA -0.120 4.230 4.350 0.001 0.000 0.264 8 T C 1.859 176.548 174.700 -0.017 0.000 1.045 8 T CA 1.719 63.817 62.100 -0.002 0.000 1.155 8 T CB -0.188 68.694 68.868 0.024 0.000 0.863 8 T HN 0.192 nan 8.240 nan 0.000 0.420 9 I N 1.500 122.036 120.570 -0.056 0.000 2.127 9 I HA -0.223 3.948 4.170 0.001 0.000 0.241 9 I C 3.011 179.108 176.117 -0.034 0.000 1.075 9 I CA 1.321 62.592 61.300 -0.048 0.000 1.334 9 I CB -0.726 37.229 38.000 -0.075 0.000 1.040 9 I HN 0.202 nan 8.210 nan 0.000 0.405 10 A N 0.776 123.575 122.820 -0.035 0.000 1.917 10 A HA -0.230 4.090 4.320 0.001 0.000 0.219 10 A C 1.992 179.569 177.584 -0.013 0.000 1.182 10 A CA 1.876 53.899 52.037 -0.024 0.000 0.633 10 A CB -0.646 18.340 19.000 -0.023 0.000 0.819 10 A HN 0.557 nan 8.150 nan 0.000 0.448 11 E N 0.672 120.868 120.200 -0.006 0.000 2.437 11 E HA 0.157 4.508 4.350 0.001 0.000 0.189 11 E C -0.107 176.501 176.600 0.014 0.000 1.054 11 E CA -0.288 56.115 56.400 0.005 0.000 0.874 11 E CB 0.138 29.844 29.700 0.009 0.000 1.011 11 E HN 0.429 nan 8.360 nan 0.000 0.474 12 S N 1.170 116.876 115.700 0.010 0.000 2.559 12 S HA -0.006 4.465 4.470 0.001 0.000 0.282 12 S C 1.054 175.675 174.600 0.035 0.000 1.336 12 S CA 0.287 58.499 58.200 0.022 0.000 1.037 12 S CB 0.916 64.118 63.200 0.004 0.000 0.853 12 S HN 0.237 nan 8.310 nan 0.000 0.523 13 K N 0.293 120.733 120.400 0.066 0.000 2.365 13 K HA 0.140 4.461 4.320 0.001 0.000 0.195 13 K C -0.542 176.167 176.600 0.182 0.000 1.079 13 K CA 0.501 56.846 56.287 0.097 0.000 0.979 13 K CB 0.446 33.000 32.500 0.091 0.000 0.929 13 K HN 0.642 nan 8.250 nan 0.000 0.523 14 Y N 1.158 121.462 120.300 0.006 0.000 2.555 14 Y HA 0.244 4.794 4.550 0.001 0.000 0.307 14 Y C -1.624 174.281 175.900 0.007 0.000 1.138 14 Y CA -0.944 57.158 58.100 0.004 0.000 1.335 14 Y CB 0.509 38.971 38.460 0.002 0.000 1.115 14 Y HN -0.121 nan 8.280 nan 0.000 0.565 15 L N 5.541 126.665 121.223 -0.166 0.000 2.305 15 L HA 0.811 5.151 4.340 0.001 0.000 0.281 15 L C -0.635 176.122 176.870 -0.188 0.000 1.085 15 L CA -0.558 54.215 54.840 -0.111 0.000 0.813 15 L CB 0.667 42.688 42.059 -0.063 0.000 1.157 15 L HN 0.336 nan 8.230 nan 0.000 0.436 16 V N 2.179 122.038 119.914 -0.093 0.000 3.074 16 V HA 1.024 5.145 4.120 0.001 0.000 0.314 16 V C -0.493 175.584 176.094 -0.027 0.000 1.117 16 V CA -0.224 62.023 62.300 -0.087 0.000 1.014 16 V CB 1.468 33.263 31.823 -0.048 0.000 1.057 16 V HN 0.988 nan 8.190 nan 0.000 0.438 17 A N 2.302 125.093 122.820 -0.049 0.000 2.454 17 A HA 0.945 5.265 4.320 0.001 0.000 0.302 17 A C -1.343 176.172 177.584 -0.115 0.000 1.079 17 A CA -0.693 51.322 52.037 -0.036 0.000 0.731 17 A CB 1.821 20.826 19.000 0.009 0.000 1.299 17 A HN 1.845 nan 8.150 nan 0.000 0.413 18 L N 1.645 122.809 121.223 -0.098 0.000 2.404 18 L HA 0.703 5.043 4.340 0.001 0.000 0.272 18 L C -0.028 176.764 176.870 -0.130 0.000 0.980 18 L CA 0.211 54.981 54.840 -0.117 0.000 0.836 18 L CB 1.851 43.871 42.059 -0.064 0.000 1.238 18 L HN 0.875 nan 8.230 nan 0.000 0.408 19 T N 1.402 115.850 114.554 -0.176 0.000 2.918 19 T HA 0.964 5.314 4.350 0.001 0.000 0.286 19 T C 0.097 174.739 174.700 -0.097 0.000 1.026 19 T CA -0.289 61.726 62.100 -0.141 0.000 1.031 19 T CB 1.815 70.591 68.868 -0.154 0.000 1.046 19 T HN 0.809 nan 8.240 nan 0.000 0.479 20 G N -0.687 108.077 108.800 -0.061 0.000 3.042 20 G HA2 0.608 4.568 3.960 0.001 0.000 0.278 20 G HA3 0.608 4.568 3.960 0.001 0.000 0.278 20 G C 0.901 175.791 174.900 -0.018 0.000 1.371 20 G CA -0.516 44.559 45.100 -0.041 0.000 1.009 20 G HN 0.960 nan 8.290 nan 0.000 0.523 21 A N -0.733 122.103 122.820 0.026 0.000 2.032 21 A HA 0.047 4.367 4.320 0.001 0.000 0.221 21 A C 2.514 180.126 177.584 0.046 0.000 1.165 21 A CA 2.598 54.672 52.037 0.061 0.000 0.645 21 A CB -0.978 18.112 19.000 0.149 0.000 0.807 21 A HN 1.305 nan 8.150 nan 0.000 0.453 22 G N -0.683 108.143 108.800 0.043 0.000 2.442 22 G HA2 -0.137 3.823 3.960 0.001 0.000 0.219 22 G HA3 -0.137 3.823 3.960 0.001 0.000 0.219 22 G C 1.426 176.332 174.900 0.009 0.000 1.141 22 G CA 1.119 46.242 45.100 0.038 0.000 0.763 22 G HN 0.350 nan 8.290 nan 0.000 0.554 23 V N 0.814 120.718 119.914 -0.018 0.000 2.720 23 V HA -0.102 4.019 4.120 0.001 0.000 0.256 23 V C 2.578 178.560 176.094 -0.185 0.000 1.082 23 V CA 2.049 64.307 62.300 -0.071 0.000 1.101 23 V CB 0.094 31.871 31.823 -0.077 0.000 0.693 23 V HN 0.348 nan 8.190 nan 0.000 0.479 24 S N -0.694 114.954 115.700 -0.088 0.000 2.524 24 S HA 0.282 4.753 4.470 0.001 0.000 0.215 24 S C 2.044 176.676 174.600 0.054 0.000 0.986 24 S CA 0.490 58.698 58.200 0.013 0.000 0.911 24 S CB 0.467 63.726 63.200 0.098 0.000 0.805 24 S HN 0.578 nan 8.310 nan 0.000 0.501 25 A N 2.205 125.043 122.820 0.030 0.000 1.986 25 A HA -0.159 4.161 4.320 0.001 0.000 0.220 25 A C 1.724 179.333 177.584 0.041 0.000 1.171 25 A CA 1.326 53.388 52.037 0.041 0.000 0.640 25 A CB -0.385 18.640 19.000 0.043 0.000 0.811 25 A HN 0.534 nan 8.150 nan 0.000 0.451 26 E N -0.583 119.639 120.200 0.036 0.000 2.502 26 E HA 0.029 4.379 4.350 0.001 0.000 0.194 26 E C 1.273 177.907 176.600 0.057 0.000 1.062 26 E CA 0.461 56.884 56.400 0.039 0.000 0.867 26 E CB 0.062 29.779 29.700 0.028 0.000 0.888 26 E HN 0.488 nan 8.360 nan 0.000 0.510 27 S N -0.731 115.015 115.700 0.077 0.000 2.540 27 S HA 0.208 4.678 4.470 0.001 0.000 0.218 27 S C 1.252 175.874 174.600 0.036 0.000 0.977 27 S CA 0.551 58.801 58.200 0.083 0.000 0.918 27 S CB 0.288 63.582 63.200 0.157 0.000 0.806 27 S HN 0.417 nan 8.310 nan 0.000 0.496 28 G N 1.363 110.181 108.800 0.030 0.000 2.141 28 G HA2 -0.168 3.793 3.960 0.001 0.000 0.242 28 G HA3 -0.168 3.793 3.960 0.001 0.000 0.242 28 G C -0.117 174.774 174.900 -0.014 0.000 0.982 28 G CA 0.093 45.199 45.100 0.010 0.000 0.662 28 G HN 0.464 nan 8.290 nan 0.000 0.527 29 I N 2.476 123.044 120.570 -0.003 0.000 2.315 29 I HA 0.310 4.481 4.170 0.001 0.000 0.291 29 I C -1.571 174.559 176.117 0.022 0.000 1.006 29 I CA -2.957 58.327 61.300 -0.027 0.000 1.265 29 I CB 0.809 38.796 38.000 -0.022 0.000 1.387 29 I HN -0.038 nan 8.210 nan 0.000 0.475 30 P HA 0.077 nan 4.420 nan 0.000 0.268 30 P C 0.121 177.490 177.300 0.114 0.000 1.205 30 P CA -0.020 63.141 63.100 0.102 0.000 0.771 30 P CB 0.536 32.343 31.700 0.177 0.000 0.858 31 T N -0.392 114.237 114.554 0.126 0.000 2.729 31 T HA 0.155 4.506 4.350 0.001 0.000 0.298 31 T C 0.816 175.644 174.700 0.213 0.000 1.013 31 T CA -0.073 62.128 62.100 0.168 0.000 0.957 31 T CB 0.085 69.040 68.868 0.145 0.000 1.130 31 T HN 0.216 nan 8.240 nan 0.000 0.526 32 F N -0.080 119.939 119.950 0.115 0.000 2.530 32 F HA 0.365 4.893 4.527 0.001 0.000 0.292 32 F C 2.684 178.555 175.800 0.119 0.000 1.109 32 F CA 0.247 58.332 58.000 0.141 0.000 1.450 32 F CB 0.216 39.298 39.000 0.136 0.000 1.114 32 F HN 0.397 nan 8.300 nan 0.000 0.560 33 R N -1.000 119.653 120.500 0.255 0.000 2.509 33 R HA 0.245 4.585 4.340 0.001 0.000 0.297 33 R C 0.872 177.237 176.300 0.108 0.000 0.951 33 R CA 0.069 56.270 56.100 0.168 0.000 1.103 33 R CB 0.513 30.913 30.300 0.167 0.000 1.283 33 R HN 0.159 nan 8.270 nan 0.000 0.534 34 G N 0.383 109.247 108.800 0.107 0.000 2.562 34 G HA2 0.002 3.963 3.960 0.001 0.000 0.275 34 G HA3 0.002 3.963 3.960 0.001 0.000 0.275 34 G C 0.245 175.187 174.900 0.069 0.000 1.196 34 G CA -0.415 44.734 45.100 0.082 0.000 0.908 34 G HN 0.023 nan 8.290 nan 0.000 0.524 35 K N -0.410 120.024 120.400 0.057 0.000 2.280 35 K HA -0.118 4.202 4.320 0.001 0.000 0.202 35 K C 1.609 178.248 176.600 0.065 0.000 1.047 35 K CA 1.569 57.885 56.287 0.048 0.000 0.942 35 K CB 0.021 32.543 32.500 0.036 0.000 0.739 35 K HN 0.598 nan 8.250 nan 0.000 0.457 36 D N -1.026 119.423 120.400 0.082 0.000 2.378 36 D HA -0.070 4.570 4.640 0.001 0.000 0.227 36 D C 1.399 177.791 176.300 0.154 0.000 1.012 36 D CA 0.716 54.782 54.000 0.111 0.000 0.905 36 D CB -0.160 40.702 40.800 0.104 0.000 0.895 36 D HN 0.296 nan 8.370 nan 0.000 0.532 37 G N -0.104 108.773 108.800 0.127 0.000 2.662 37 G HA2 0.060 4.020 3.960 0.001 0.000 0.212 37 G HA3 0.060 4.020 3.960 0.001 0.000 0.212 37 G C 0.507 175.498 174.900 0.152 0.000 1.141 37 G CA -0.363 44.824 45.100 0.144 0.000 0.797 37 G HN 0.172 nan 8.290 nan 0.000 0.531 38 L N 0.721 122.000 121.223 0.093 0.000 2.700 38 L HA 0.139 4.479 4.340 0.001 0.000 0.272 38 L C -0.550 176.377 176.870 0.095 0.000 1.176 38 L CA -0.147 54.725 54.840 0.054 0.000 0.961 38 L CB -0.065 41.992 42.059 -0.003 0.000 1.249 38 L HN 0.330 nan 8.230 nan 0.000 0.487 39 W N 6.362 127.591 121.300 -0.119 0.000 2.363 39 W HA 0.363 5.024 4.660 0.001 0.000 0.314 39 W C 0.571 176.997 176.519 -0.155 0.000 0.994 39 W CA -0.816 56.407 57.345 -0.205 0.000 1.449 39 W CB 0.200 29.512 29.460 -0.245 0.000 1.248 39 W HN 0.753 nan 8.180 nan 0.000 0.409 40 N N 4.688 123.006 118.700 -0.638 0.000 2.815 40 N HA -0.274 4.466 4.740 0.001 0.000 0.249 40 N C 0.158 175.427 175.510 -0.401 0.000 1.114 40 N CA 0.624 53.319 53.050 -0.592 0.000 0.717 40 N CB -0.419 37.574 38.487 -0.824 0.000 1.074 40 N HN 0.600 nan 8.380 nan 0.000 0.555 41 R N -4.395 115.920 120.500 -0.307 0.000 3.892 41 R HA -0.195 4.145 4.340 0.001 0.000 0.441 41 R C -0.939 175.146 176.300 -0.357 0.000 1.052 41 R CA 1.244 57.157 56.100 -0.313 0.000 1.190 41 R CB -2.517 27.560 30.300 -0.373 0.000 1.808 41 R HN 0.513 nan 8.270 nan 0.000 0.538 42 Y N 1.051 121.260 120.300 -0.151 0.000 2.334 42 Y HA 0.475 5.025 4.550 0.001 0.000 0.328 42 Y C 1.417 177.212 175.900 -0.175 0.000 1.130 42 Y CA -0.669 57.335 58.100 -0.159 0.000 1.163 42 Y CB 1.048 39.403 38.460 -0.175 0.000 1.207 42 Y HN -0.175 nan 8.280 nan 0.000 0.471 43 R N 3.396 123.891 120.500 -0.008 0.000 2.500 43 R HA 0.234 4.574 4.340 0.001 0.000 0.277 43 R C -1.785 174.371 176.300 -0.238 0.000 1.026 43 R CA -1.646 54.404 56.100 -0.083 0.000 1.058 43 R CB 0.649 30.925 30.300 -0.040 0.000 1.078 43 R HN 0.399 nan 8.270 nan 0.000 0.509 44 P HA -0.232 nan 4.420 nan 0.000 0.216 44 P C 0.456 177.552 177.300 -0.340 0.000 1.150 44 P CA 1.294 64.011 63.100 -0.638 0.000 0.837 44 P CB 0.116 31.109 31.700 -1.179 0.000 0.786 45 E N 0.270 120.438 120.200 -0.054 0.000 2.472 45 E HA -0.176 4.175 4.350 0.001 0.000 0.200 45 E C 1.117 177.701 176.600 -0.027 0.000 1.046 45 E CA 0.870 57.336 56.400 0.109 0.000 0.871 45 E CB -0.647 29.140 29.700 0.145 0.000 0.806 45 E HN 0.386 nan 8.360 nan 0.000 0.533 46 E N -0.095 120.019 120.200 -0.143 0.000 2.472 46 E HA 0.050 4.401 4.350 0.001 0.000 0.196 46 E C 0.983 177.403 176.600 -0.300 0.000 1.033 46 E CA 0.041 56.349 56.400 -0.153 0.000 0.886 46 E CB 0.396 30.069 29.700 -0.045 0.000 0.944 46 E HN 0.234 nan 8.360 nan 0.000 0.492 47 L N -0.560 120.389 121.223 -0.457 0.000 2.685 47 L HA 0.243 4.583 4.340 0.001 0.000 0.235 47 L C 1.589 178.274 176.870 -0.309 0.000 1.070 47 L CA 0.415 54.944 54.840 -0.518 0.000 0.888 47 L CB 0.234 41.693 42.059 -1.000 0.000 1.203 47 L HN -0.089 nan 8.230 nan 0.000 0.499 48 A N 0.031 122.775 122.820 -0.127 0.000 2.543 48 A HA 0.225 4.545 4.320 0.001 0.000 0.258 48 A C 0.145 177.471 177.584 -0.431 0.000 1.391 48 A CA -0.029 51.984 52.037 -0.041 0.000 1.066 48 A CB -1.371 18.001 19.000 0.619 0.000 0.972 48 A HN 0.328 nan 8.150 nan 0.000 0.560 49 N N -0.104 118.267 118.700 -0.548 0.000 2.492 49 N HA 0.447 5.188 4.740 0.001 0.000 0.289 49 N C -2.250 172.903 175.510 -0.594 0.000 1.133 49 N CA -1.710 51.111 53.050 -0.382 0.000 0.961 49 N CB 1.226 39.579 38.487 -0.223 0.000 1.186 49 N HN -0.110 nan 8.380 nan 0.000 0.493 50 P HA 0.051 nan 4.420 nan 0.000 0.230 50 P C 0.383 177.667 177.300 -0.027 0.000 1.168 50 P CA 0.850 63.921 63.100 -0.048 0.000 0.793 50 P CB 0.505 32.303 31.700 0.164 0.000 0.851 51 Q N -0.175 119.588 119.800 -0.062 0.000 2.062 51 Q HA 0.056 4.396 4.340 0.001 0.000 0.196 51 Q C 2.259 178.222 176.000 -0.061 0.000 0.967 51 Q CA 1.560 57.343 55.803 -0.034 0.000 0.832 51 Q CB -1.493 27.226 28.738 -0.031 0.000 0.899 51 Q HN 0.083 nan 8.270 nan 0.000 0.442 52 A N 0.216 122.960 122.820 -0.125 0.000 1.978 52 A HA -0.184 4.136 4.320 0.001 0.000 0.220 52 A C 1.843 179.386 177.584 -0.068 0.000 1.170 52 A CA 1.249 53.207 52.037 -0.132 0.000 0.636 52 A CB -0.740 18.131 19.000 -0.214 0.000 0.810 52 A HN 0.415 nan 8.150 nan 0.000 0.448 53 F N 0.425 120.197 119.950 -0.296 0.000 2.407 53 F HA 0.118 4.646 4.527 0.001 0.000 0.299 53 F C 2.312 178.087 175.800 -0.042 0.000 1.097 53 F CA 0.485 58.370 58.000 -0.191 0.000 1.422 53 F CB -0.280 38.552 39.000 -0.280 0.000 1.067 53 F HN 0.248 nan 8.300 nan 0.000 0.539 54 A N -0.260 122.548 122.820 -0.020 0.000 1.887 54 A HA -0.029 4.292 4.320 0.001 0.000 0.212 54 A C 2.287 179.829 177.584 -0.070 0.000 1.198 54 A CA 0.797 52.797 52.037 -0.062 0.000 0.628 54 A CB -0.562 18.439 19.000 0.003 0.000 0.847 54 A HN 0.124 nan 8.150 nan 0.000 0.449 55 K N 0.011 120.381 120.400 -0.050 0.000 2.063 55 K HA -0.166 4.154 4.320 0.001 0.000 0.208 55 K C -0.696 175.877 176.600 -0.045 0.000 1.048 55 K CA 1.795 58.058 56.287 -0.041 0.000 0.928 55 K CB -0.161 32.316 32.500 -0.037 0.000 0.713 55 K HN 0.473 nan 8.250 nan 0.000 0.442 56 D N -1.691 118.676 120.400 -0.055 0.000 2.362 56 D HA 0.188 4.828 4.640 0.001 0.000 0.232 56 D C -2.398 173.889 176.300 -0.022 0.000 1.329 56 D CA -1.212 52.766 54.000 -0.037 0.000 0.944 56 D CB 1.420 42.214 40.800 -0.010 0.000 1.471 56 D HN -0.196 nan 8.370 nan 0.000 0.533 57 P HA -0.104 nan 4.420 nan 0.000 0.217 57 P C 1.215 178.664 177.300 0.250 0.000 1.150 57 P CA 0.758 63.816 63.100 -0.069 0.000 0.832 57 P CB 0.409 31.929 31.700 -0.301 0.000 0.787 58 E N 0.466 120.760 120.200 0.157 0.000 2.049 58 E HA -0.292 4.059 4.350 0.001 0.000 0.198 58 E C 2.084 178.837 176.600 0.255 0.000 1.007 58 E CA 1.596 58.115 56.400 0.199 0.000 0.809 58 E CB -0.243 29.527 29.700 0.116 0.000 0.749 58 E HN 0.059 nan 8.360 nan 0.000 0.450 59 K N -0.032 120.478 120.400 0.183 0.000 2.026 59 K HA -0.139 4.181 4.320 0.001 0.000 0.208 59 K C 2.097 178.813 176.600 0.193 0.000 1.048 59 K CA 1.522 57.918 56.287 0.182 0.000 0.929 59 K CB -0.062 32.472 32.500 0.057 0.000 0.713 59 K HN 0.052 nan 8.250 nan 0.000 0.439 60 V N -0.012 120.014 119.914 0.186 0.000 2.332 60 V HA -0.244 3.876 4.120 0.001 0.000 0.248 60 V C 1.870 178.192 176.094 0.380 0.000 1.055 60 V CA 1.938 64.384 62.300 0.244 0.000 1.038 60 V CB -0.566 31.419 31.823 0.271 0.000 0.651 60 V HN 0.477 nan 8.190 nan 0.000 0.450 61 W N 0.420 121.945 121.300 0.374 0.000 2.402 61 W HA -0.080 4.580 4.660 0.001 0.000 0.286 61 W C 2.570 179.235 176.519 0.242 0.000 1.221 61 W CA 1.191 58.740 57.345 0.341 0.000 1.257 61 W CB -0.022 29.617 29.460 0.298 0.000 1.120 61 W HN 0.108 nan 8.180 nan 0.000 0.551 62 K N -1.196 119.471 120.400 0.444 0.000 2.057 62 K HA -0.243 4.077 4.320 0.001 0.000 0.207 62 K C 1.722 178.419 176.600 0.162 0.000 1.049 62 K CA 1.631 58.127 56.287 0.348 0.000 0.931 62 K CB -0.840 31.899 32.500 0.398 0.000 0.714 62 K HN 0.184 nan 8.250 nan 0.000 0.440 63 W N 0.934 121.989 121.300 -0.408 0.000 2.363 63 W HA -0.186 4.474 4.660 0.001 0.000 0.296 63 W C 1.591 177.804 176.519 -0.511 0.000 1.212 63 W CA 1.275 58.000 57.345 -1.033 0.000 1.260 63 W CB -0.491 28.258 29.460 -1.185 0.000 1.131 63 W HN 0.039 nan 8.180 nan 0.000 0.530 64 Y N -0.103 120.049 120.300 -0.247 0.000 2.286 64 Y HA -0.017 4.534 4.550 0.001 0.000 0.293 64 Y C 2.628 178.414 175.900 -0.189 0.000 1.124 64 Y CA 2.066 59.937 58.100 -0.382 0.000 1.178 64 Y CB -1.086 37.101 38.460 -0.454 0.000 1.010 64 Y HN -0.024 nan 8.280 nan 0.000 0.536 65 A N -0.806 122.137 122.820 0.205 0.000 1.930 65 A HA -0.236 4.084 4.320 0.001 0.000 0.217 65 A C 1.926 179.548 177.584 0.063 0.000 1.175 65 A CA 1.456 53.606 52.037 0.188 0.000 0.627 65 A CB -1.269 17.911 19.000 0.300 0.000 0.815 65 A HN 0.738 nan 8.150 nan 0.000 0.443 66 W N 0.672 121.900 121.300 -0.120 0.000 2.379 66 W HA -0.130 4.531 4.660 0.001 0.000 0.307 66 W C 2.316 178.682 176.519 -0.255 0.000 1.200 66 W CA 1.848 59.123 57.345 -0.117 0.000 1.297 66 W CB -0.161 29.266 29.460 -0.055 0.000 1.140 66 W HN 0.219 nan 8.180 nan 0.000 0.507 67 R N -0.464 119.805 120.500 -0.384 0.000 2.066 67 R HA -0.155 4.186 4.340 0.001 0.000 0.232 67 R C 2.387 178.326 176.300 -0.602 0.000 1.131 67 R CA 2.121 57.825 56.100 -0.661 0.000 0.955 67 R CB -0.697 29.131 30.300 -0.788 0.000 0.851 67 R HN 0.271 nan 8.270 nan 0.000 0.432 68 M N 0.048 119.315 119.600 -0.555 0.000 2.073 68 M HA -0.219 4.261 4.480 0.001 0.000 0.258 68 M C 2.216 177.959 176.300 -0.928 0.000 1.070 68 M CA 1.685 56.448 55.300 -0.895 0.000 1.103 68 M CB -0.276 31.859 32.600 -0.774 0.000 1.321 68 M HN -0.011 nan 8.290 nan 0.000 0.405 69 E N 0.649 120.555 120.200 -0.490 0.000 2.130 69 E HA -0.223 4.127 4.350 0.001 0.000 0.196 69 E C 1.803 178.257 176.600 -0.243 0.000 0.998 69 E CA 1.621 57.870 56.400 -0.251 0.000 0.806 69 E CB -0.077 29.548 29.700 -0.124 0.000 0.738 69 E HN 0.339 nan 8.360 nan 0.000 0.459 70 K N -0.635 119.528 120.400 -0.395 0.000 2.007 70 K HA -0.070 4.250 4.320 0.001 0.000 0.206 70 K C 2.001 178.465 176.600 -0.226 0.000 1.047 70 K CA 1.375 57.449 56.287 -0.355 0.000 0.937 70 K CB -0.116 32.038 32.500 -0.576 0.000 0.718 70 K HN 0.054 nan 8.250 nan 0.000 0.438 71 V N 1.147 120.901 119.914 -0.267 0.000 2.490 71 V HA -0.198 3.922 4.120 0.001 0.000 0.250 71 V C 1.912 178.082 176.094 0.127 0.000 1.061 71 V CA 1.589 63.825 62.300 -0.107 0.000 1.064 71 V CB -0.477 31.267 31.823 -0.133 0.000 0.670 71 V HN 0.333 nan 8.190 nan 0.000 0.461 72 F N -0.190 119.698 119.950 -0.103 0.000 2.604 72 F HA -0.023 4.505 4.527 0.001 0.000 0.298 72 F C 2.025 177.786 175.800 -0.064 0.000 1.131 72 F CA 0.193 58.150 58.000 -0.072 0.000 1.457 72 F CB 0.031 39.001 39.000 -0.051 0.000 1.095 72 F HN 0.323 nan 8.300 nan 0.000 0.574 73 N N 0.217 118.979 118.700 0.103 0.000 2.332 73 N HA 0.129 4.869 4.740 0.001 0.000 0.190 73 N C 0.671 176.184 175.510 0.005 0.000 1.117 73 N CA 0.181 53.254 53.050 0.039 0.000 0.883 73 N CB 0.221 38.716 38.487 0.014 0.000 1.089 73 N HN -0.040 nan 8.380 nan 0.000 0.480 74 A N 1.225 124.039 122.820 -0.011 0.000 2.507 74 A HA 0.142 4.462 4.320 0.001 0.000 0.235 74 A C 0.317 177.884 177.584 -0.027 0.000 1.070 74 A CA 0.319 52.340 52.037 -0.027 0.000 0.768 74 A CB 0.342 19.314 19.000 -0.045 0.000 1.011 74 A HN 0.032 nan 8.150 nan 0.000 0.502 75 Q N 1.196 120.982 119.800 -0.024 0.000 2.312 75 Q HA 0.405 4.745 4.340 0.001 0.000 0.263 75 Q C -2.547 173.429 176.000 -0.040 0.000 0.995 75 Q CA -2.165 53.622 55.803 -0.027 0.000 0.853 75 Q CB 1.661 30.396 28.738 -0.004 0.000 1.300 75 Q HN 0.556 nan 8.270 nan 0.000 0.448 76 P HA -0.063 nan 4.420 nan 0.000 0.265 76 P C -0.435 176.937 177.300 0.119 0.000 1.222 76 P CA -0.033 62.985 63.100 -0.137 0.000 0.767 76 P CB 0.255 31.863 31.700 -0.153 0.000 0.801 77 N N 2.839 121.750 118.700 0.351 0.000 2.327 77 N HA 0.047 4.787 4.740 0.001 0.000 0.257 77 N C 1.090 176.722 175.510 0.204 0.000 1.281 77 N CA -0.365 52.825 53.050 0.233 0.000 0.942 77 N CB 0.421 39.014 38.487 0.177 0.000 1.199 77 N HN 0.134 nan 8.380 nan 0.000 0.532 78 K N -0.747 119.714 120.400 0.100 0.000 2.059 78 K HA -0.251 4.070 4.320 0.001 0.000 0.212 78 K C 1.997 178.630 176.600 0.056 0.000 1.050 78 K CA 2.070 58.393 56.287 0.060 0.000 0.927 78 K CB -0.636 31.874 32.500 0.016 0.000 0.714 78 K HN 0.638 nan 8.250 nan 0.000 0.447 79 A N 0.997 123.834 122.820 0.029 0.000 1.873 79 A HA -0.269 4.052 4.320 0.001 0.000 0.218 79 A C 1.799 179.496 177.584 0.188 0.000 1.193 79 A CA 2.084 54.135 52.037 0.023 0.000 0.629 79 A CB -1.063 17.933 19.000 -0.006 0.000 0.826 79 A HN 0.421 nan 8.150 nan 0.000 0.447 80 H N -1.518 117.712 119.070 0.266 0.000 2.319 80 H HA -0.177 4.380 4.556 0.001 0.000 0.297 80 H C 2.383 177.871 175.328 0.266 0.000 1.097 80 H CA 1.945 58.205 56.048 0.354 0.000 1.285 80 H CB -0.151 29.737 29.762 0.209 0.000 1.368 80 H HN 0.501 nan 8.280 nan 0.000 0.495 81 Q N 0.407 120.373 119.800 0.277 0.000 2.077 81 Q HA -0.171 4.169 4.340 0.001 0.000 0.206 81 Q C 2.518 178.567 176.000 0.082 0.000 0.989 81 Q CA 1.707 57.597 55.803 0.145 0.000 0.853 81 Q CB -0.521 28.271 28.738 0.090 0.000 0.907 81 Q HN 0.543 nan 8.270 nan 0.000 0.418 82 A N -0.906 121.924 122.820 0.016 0.000 1.940 82 A HA -0.178 4.142 4.320 0.001 0.000 0.219 82 A C 1.929 179.426 177.584 -0.144 0.000 1.176 82 A CA 1.499 53.466 52.037 -0.116 0.000 0.631 82 A CB -0.899 17.953 19.000 -0.247 0.000 0.814 82 A HN 0.452 nan 8.150 nan 0.000 0.446 83 F N -0.104 119.836 119.950 -0.017 0.000 2.186 83 F HA -0.037 4.490 4.527 0.001 0.000 0.299 83 F C 2.763 178.523 175.800 -0.067 0.000 1.090 83 F CA 0.904 58.866 58.000 -0.064 0.000 1.307 83 F CB -0.205 38.724 39.000 -0.118 0.000 1.019 83 F HN 0.265 nan 8.300 nan 0.000 0.489 84 A N -0.313 122.601 122.820 0.158 0.000 1.930 84 A HA -0.223 4.097 4.320 0.001 0.000 0.217 84 A C 2.075 179.681 177.584 0.036 0.000 1.175 84 A CA 1.857 53.942 52.037 0.080 0.000 0.627 84 A CB -0.750 18.304 19.000 0.091 0.000 0.815 84 A HN 0.443 nan 8.150 nan 0.000 0.443 85 E N -0.192 120.021 120.200 0.021 0.000 2.028 85 E HA -0.109 4.241 4.350 0.001 0.000 0.191 85 E C 1.881 178.468 176.600 -0.021 0.000 0.988 85 E CA 0.842 57.237 56.400 -0.007 0.000 0.799 85 E CB -0.254 29.432 29.700 -0.024 0.000 0.755 85 E HN 0.535 nan 8.360 nan 0.000 0.447 86 L N 0.918 122.119 121.223 -0.037 0.000 2.263 86 L HA -0.211 4.130 4.340 0.001 0.000 0.216 86 L C 2.490 179.343 176.870 -0.029 0.000 1.111 86 L CA 1.417 56.230 54.840 -0.045 0.000 0.773 86 L CB -0.217 41.801 42.059 -0.068 0.000 0.906 86 L HN 0.365 nan 8.230 nan 0.000 0.439 87 E N -0.423 119.769 120.200 -0.014 0.000 2.140 87 E HA -0.146 4.204 4.350 0.001 0.000 0.191 87 E C 2.250 178.837 176.600 -0.022 0.000 0.973 87 E CA 0.132 56.517 56.400 -0.025 0.000 0.829 87 E CB 0.202 29.889 29.700 -0.023 0.000 0.781 87 E HN 0.385 nan 8.360 nan 0.000 0.466 88 R N 0.405 120.897 120.500 -0.014 0.000 2.070 88 R HA -0.068 4.272 4.340 0.001 0.000 0.233 88 R C 2.473 178.765 176.300 -0.015 0.000 1.137 88 R CA 1.316 57.410 56.100 -0.011 0.000 0.945 88 R CB -0.372 29.924 30.300 -0.006 0.000 0.845 88 R HN 0.253 nan 8.270 nan 0.000 0.430 89 L N -0.115 121.097 121.223 -0.018 0.000 2.551 89 L HA -0.094 4.246 4.340 0.001 0.000 0.230 89 L C 1.497 178.354 176.870 -0.021 0.000 1.163 89 L CA 0.999 55.827 54.840 -0.019 0.000 0.826 89 L CB -0.491 41.554 42.059 -0.024 0.000 0.943 89 L HN 0.640 nan 8.230 nan 0.000 0.452 90 G N -1.165 107.621 108.800 -0.025 0.000 2.225 90 G HA2 -0.316 3.644 3.960 0.001 0.000 0.254 90 G HA3 -0.316 3.644 3.960 0.001 0.000 0.254 90 G C 0.812 175.687 174.900 -0.041 0.000 0.988 90 G CA 0.437 45.520 45.100 -0.028 0.000 0.625 90 G HN 0.143 nan 8.290 nan 0.000 0.527 91 V N 1.056 120.944 119.914 -0.044 0.000 2.216 91 V HA 0.068 4.188 4.120 0.001 0.000 0.243 91 V C 1.901 177.941 176.094 -0.089 0.000 1.044 91 V CA 1.841 64.108 62.300 -0.054 0.000 0.995 91 V CB -0.451 31.343 31.823 -0.048 0.000 0.633 91 V HN 0.571 nan 8.190 nan 0.000 0.446 92 L N 1.481 122.654 121.223 -0.083 0.000 2.418 92 L HA 0.127 4.468 4.340 0.001 0.000 0.274 92 L C 1.368 178.138 176.870 -0.168 0.000 1.135 92 L CA -0.103 54.670 54.840 -0.112 0.000 0.870 92 L CB 0.364 42.396 42.059 -0.045 0.000 1.154 92 L HN 0.127 nan 8.230 nan 0.000 0.462 93 K N 3.985 124.197 120.400 -0.313 0.000 2.128 93 K HA 0.117 4.437 4.320 0.001 0.000 0.202 93 K C 0.229 176.677 176.600 -0.252 0.000 1.050 93 K CA 0.548 56.607 56.287 -0.379 0.000 0.966 93 K CB -0.187 31.743 32.500 -0.950 0.000 0.759 93 K HN 0.624 nan 8.250 nan 0.000 0.454 94 C N 0.819 119.969 119.300 -0.249 0.000 2.888 94 C HA 0.644 5.104 4.460 0.001 0.000 0.308 94 C C -1.782 173.122 174.990 -0.144 0.000 1.213 94 C CA -1.179 57.754 59.018 -0.141 0.000 1.461 94 C CB 0.935 28.635 27.740 -0.068 0.000 1.934 94 C HN 0.334 nan 8.230 nan 0.000 0.474 95 L N 6.381 127.506 121.223 -0.164 0.000 2.343 95 L HA 0.685 5.026 4.340 0.001 0.000 0.278 95 L C -0.891 175.840 176.870 -0.231 0.000 0.996 95 L CA -0.229 54.465 54.840 -0.243 0.000 0.831 95 L CB 1.086 42.925 42.059 -0.367 0.000 1.232 95 L HN 0.538 nan 8.230 nan 0.000 0.413 96 I N 4.022 124.471 120.570 -0.202 0.000 2.315 96 I HA 0.395 4.565 4.170 0.001 0.000 0.291 96 I C 0.376 176.366 176.117 -0.211 0.000 1.006 96 I CA -0.128 61.066 61.300 -0.178 0.000 1.265 96 I CB 1.129 39.058 38.000 -0.120 0.000 1.387 96 I HN 0.558 nan 8.210 nan 0.000 0.475 97 T N 4.942 119.353 114.554 -0.238 0.000 2.893 97 T HA 0.375 4.725 4.350 0.001 0.000 0.291 97 T C 0.564 175.103 174.700 -0.268 0.000 1.028 97 T CA -0.307 61.666 62.100 -0.213 0.000 0.995 97 T CB 1.595 70.384 68.868 -0.131 0.000 1.051 97 T HN 0.634 nan 8.240 nan 0.000 0.470 98 Q N 1.395 121.026 119.800 -0.282 0.000 2.352 98 Q HA 0.203 4.543 4.340 0.001 0.000 0.212 98 Q C 0.178 176.069 176.000 -0.180 0.000 0.888 98 Q CA -0.247 55.267 55.803 -0.481 0.000 0.934 98 Q CB 0.307 28.764 28.738 -0.469 0.000 1.093 98 Q HN 0.481 nan 8.270 nan 0.000 0.523 99 N N 1.032 119.684 118.700 -0.079 0.000 2.415 99 N HA -0.014 4.726 4.740 0.001 0.000 0.248 99 N C 0.707 176.276 175.510 0.099 0.000 1.271 99 N CA 0.175 53.231 53.050 0.010 0.000 0.913 99 N CB 1.220 39.691 38.487 -0.027 0.000 1.129 99 N HN 0.002 nan 8.380 nan 0.000 0.444 100 V N -3.064 116.904 119.914 0.089 0.000 3.528 100 V HA 0.178 4.298 4.120 0.001 0.000 0.294 100 V C 0.034 176.153 176.094 0.041 0.000 1.404 100 V CA -0.337 62.009 62.300 0.078 0.000 1.065 100 V CB -0.770 31.079 31.823 0.045 0.000 0.904 100 V HN 0.577 nan 8.190 nan 0.000 0.435 101 D N 0.996 121.422 120.400 0.043 0.000 2.329 101 D HA 0.486 5.126 4.640 0.001 0.000 0.246 101 D C 1.006 177.340 176.300 0.057 0.000 1.111 101 D CA 0.203 54.219 54.000 0.027 0.000 0.941 101 D CB 1.360 42.152 40.800 -0.014 0.000 1.169 101 D HN 0.110 nan 8.370 nan 0.000 0.441 102 G N 0.436 109.260 108.800 0.040 0.000 3.702 102 G HA2 0.115 4.075 3.960 0.001 0.000 0.288 102 G HA3 0.115 4.075 3.960 0.001 0.000 0.288 102 G C 0.828 175.713 174.900 -0.025 0.000 1.193 102 G CA -0.394 44.733 45.100 0.045 0.000 0.952 102 G HN 0.474 nan 8.290 nan 0.000 0.544 103 L N -0.937 120.208 121.223 -0.129 0.000 2.275 103 L HA -0.033 4.308 4.340 0.001 0.000 0.215 103 L C 2.390 179.049 176.870 -0.352 0.000 1.119 103 L CA 0.869 55.474 54.840 -0.392 0.000 0.790 103 L CB -0.232 41.405 42.059 -0.703 0.000 0.919 103 L HN 0.413 nan 8.230 nan 0.000 0.443 104 H N -0.605 118.430 119.070 -0.057 0.000 2.343 104 H HA -0.116 4.440 4.556 0.001 0.000 0.303 104 H C 2.108 177.442 175.328 0.010 0.000 1.068 104 H CA 0.956 57.027 56.048 0.040 0.000 1.359 104 H CB 0.416 30.190 29.762 0.020 0.000 1.402 104 H HN 0.228 nan 8.280 nan 0.000 0.515 105 E N 0.588 120.877 120.200 0.149 0.000 2.153 105 E HA -0.114 4.236 4.350 0.001 0.000 0.194 105 E C 1.968 178.590 176.600 0.036 0.000 0.988 105 E CA 0.557 57.006 56.400 0.081 0.000 0.811 105 E CB -0.006 29.740 29.700 0.077 0.000 0.746 105 E HN 0.247 nan 8.360 nan 0.000 0.466 106 R N -0.103 120.399 120.500 0.002 0.000 2.241 106 R HA 0.004 4.344 4.340 0.001 0.000 0.224 106 R C 1.741 178.037 176.300 -0.007 0.000 1.101 106 R CA 0.956 57.039 56.100 -0.027 0.000 0.995 106 R CB -0.053 30.201 30.300 -0.077 0.000 0.870 106 R HN 0.199 nan 8.270 nan 0.000 0.463 107 A N -1.262 121.575 122.820 0.030 0.000 2.147 107 A HA 0.227 4.548 4.320 0.001 0.000 0.211 107 A C 1.428 179.047 177.584 0.057 0.000 1.160 107 A CA 1.030 53.108 52.037 0.068 0.000 0.781 107 A CB 0.401 19.498 19.000 0.162 0.000 0.842 107 A HN 0.432 nan 8.150 nan 0.000 0.475 108 G N -1.572 107.257 108.800 0.047 0.000 2.380 108 G HA2 -0.162 3.798 3.960 0.001 0.000 0.197 108 G HA3 -0.162 3.798 3.960 0.001 0.000 0.197 108 G C 0.410 175.327 174.900 0.027 0.000 1.001 108 G CA 0.086 45.205 45.100 0.031 0.000 0.668 108 G HN 0.599 nan 8.290 nan 0.000 0.483 109 S N 0.986 116.707 115.700 0.035 0.000 2.643 109 S HA 0.144 4.615 4.470 0.001 0.000 0.310 109 S C 1.558 176.158 174.600 0.001 0.000 1.253 109 S CA 0.937 59.139 58.200 0.003 0.000 1.047 109 S CB 0.898 64.078 63.200 -0.035 0.000 0.767 109 S HN 0.609 nan 8.310 nan 0.000 0.498 110 R N 2.095 122.588 120.500 -0.013 0.000 2.038 110 R HA 0.142 4.483 4.340 0.001 0.000 0.214 110 R C 0.616 176.908 176.300 -0.012 0.000 1.249 110 R CA -0.157 55.939 56.100 -0.006 0.000 1.025 110 R CB -0.256 30.040 30.300 -0.007 0.000 0.911 110 R HN 0.469 nan 8.270 nan 0.000 0.456 111 N N 2.216 120.899 118.700 -0.029 0.000 2.421 111 N HA 0.077 4.817 4.740 0.001 0.000 0.260 111 N C -1.508 173.961 175.510 -0.067 0.000 1.173 111 N CA 0.319 53.348 53.050 -0.034 0.000 0.960 111 N CB 0.648 39.114 38.487 -0.034 0.000 1.273 111 N HN -0.082 nan 8.380 nan 0.000 0.497 112 V N 4.919 124.799 119.914 -0.056 0.000 2.577 112 V HA 0.417 4.537 4.120 0.001 0.000 0.303 112 V C -0.140 175.898 176.094 -0.092 0.000 1.042 112 V CA -0.906 61.324 62.300 -0.117 0.000 0.872 112 V CB 2.012 33.758 31.823 -0.128 0.000 0.998 112 V HN 0.347 nan 8.190 nan 0.000 0.423 113 I N 3.574 124.059 120.570 -0.141 0.000 2.321 113 I HA 0.377 4.547 4.170 0.001 0.000 0.291 113 I C -0.157 175.869 176.117 -0.151 0.000 0.998 113 I CA -0.420 60.831 61.300 -0.082 0.000 1.227 113 I CB 0.959 38.922 38.000 -0.062 0.000 1.368 113 I HN 0.665 nan 8.210 nan 0.000 0.466 114 H N 6.089 125.137 119.070 -0.036 0.000 2.821 114 H HA 0.206 4.762 4.556 0.001 0.000 0.262 114 H C 0.975 176.279 175.328 -0.040 0.000 1.402 114 H CA -0.435 55.587 56.048 -0.043 0.000 1.293 114 H CB 0.966 30.711 29.762 -0.029 0.000 1.533 114 H HN 0.363 nan 8.280 nan 0.000 0.528 115 L N 1.036 122.252 121.223 -0.011 0.000 2.081 115 L HA -0.215 4.125 4.340 0.001 0.000 0.212 115 L C 1.202 178.217 176.870 0.242 0.000 1.080 115 L CA 1.910 56.767 54.840 0.029 0.000 0.754 115 L CB -0.460 41.517 42.059 -0.136 0.000 0.893 115 L HN 0.753 nan 8.230 nan 0.000 0.433 116 H N -1.933 117.139 119.070 0.003 0.000 2.528 116 H HA 0.467 5.024 4.556 0.001 0.000 0.282 116 H C 1.106 176.401 175.328 -0.056 0.000 1.097 116 H CA -0.115 55.913 56.048 -0.033 0.000 1.121 116 H CB 0.339 30.075 29.762 -0.043 0.000 1.590 116 H HN 0.334 nan 8.280 nan 0.000 0.553 117 G N 0.860 109.706 108.800 0.077 0.000 2.698 117 G HA2 -0.201 3.759 3.960 0.001 0.000 0.225 117 G HA3 -0.201 3.759 3.960 0.001 0.000 0.225 117 G C -0.736 174.110 174.900 -0.090 0.000 1.345 117 G CA -0.387 44.686 45.100 -0.046 0.000 0.871 117 G HN 0.270 nan 8.290 nan 0.000 0.540 118 S N -1.174 114.425 115.700 -0.169 0.000 2.569 118 S HA 0.635 5.106 4.470 0.001 0.000 0.280 118 S C 1.174 175.700 174.600 -0.124 0.000 1.111 118 S CA -0.460 57.631 58.200 -0.182 0.000 0.887 118 S CB 1.988 65.017 63.200 -0.285 0.000 1.095 118 S HN 0.736 nan 8.310 nan 0.000 0.476 119 L N 1.178 122.373 121.223 -0.047 0.000 2.313 119 L HA 0.064 4.405 4.340 0.001 0.000 0.214 119 L C 2.180 179.113 176.870 0.105 0.000 1.119 119 L CA 0.577 55.413 54.840 -0.006 0.000 0.809 119 L CB -0.172 41.880 42.059 -0.013 0.000 0.933 119 L HN 0.532 nan 8.230 nan 0.000 0.449 120 R N -0.106 120.460 120.500 0.111 0.000 2.285 120 R HA 0.054 4.394 4.340 0.001 0.000 0.213 120 R C 0.263 176.552 176.300 -0.019 0.000 1.068 120 R CA 0.355 56.512 56.100 0.094 0.000 1.004 120 R CB -0.493 29.783 30.300 -0.039 0.000 0.873 120 R HN 0.130 nan 8.270 nan 0.000 0.467 121 V N 1.553 121.408 119.914 -0.097 0.000 2.481 121 V HA 0.233 4.354 4.120 0.001 0.000 0.286 121 V C 0.094 176.030 176.094 -0.264 0.000 1.042 121 V CA -0.519 61.666 62.300 -0.192 0.000 0.928 121 V CB 2.093 33.795 31.823 -0.201 0.000 0.986 121 V HN -0.209 nan 8.190 nan 0.000 0.462 122 V N 6.167 125.819 119.914 -0.435 0.000 2.462 122 V HA 0.474 4.594 4.120 0.001 0.000 0.288 122 V C 0.077 175.823 176.094 -0.579 0.000 1.020 122 V CA -0.811 61.206 62.300 -0.471 0.000 0.857 122 V CB 1.345 32.862 31.823 -0.510 0.000 1.013 122 V HN 1.018 nan 8.190 nan 0.000 0.431 123 R N 2.477 122.791 120.500 -0.310 0.000 2.843 123 R HA 0.810 5.151 4.340 0.001 0.000 0.232 123 R C -0.403 175.864 176.300 -0.053 0.000 1.305 123 R CA -0.613 55.373 56.100 -0.190 0.000 1.096 123 R CB 1.194 31.396 30.300 -0.163 0.000 1.455 123 R HN 0.529 nan 8.270 nan 0.000 0.520 124 C N 0.189 119.495 119.300 0.011 0.000 2.364 124 C HA 0.375 4.835 4.460 0.001 0.000 0.356 124 C C 1.277 176.314 174.990 0.079 0.000 1.201 124 C CA -0.273 58.792 59.018 0.078 0.000 2.227 124 C CB 1.104 28.899 27.740 0.091 0.000 2.387 124 C HN 0.895 nan 8.230 nan 0.000 0.546 125 T N 1.648 116.283 114.554 0.136 0.000 3.081 125 T HA 0.019 4.370 4.350 0.001 0.000 0.250 125 T C 1.475 176.241 174.700 0.110 0.000 1.100 125 T CA 1.150 63.344 62.100 0.156 0.000 1.038 125 T CB 0.177 69.197 68.868 0.253 0.000 0.962 125 T HN 0.731 nan 8.240 nan 0.000 0.516 126 S N -0.252 115.502 115.700 0.090 0.000 3.142 126 S HA 0.115 4.585 4.470 0.001 0.000 0.223 126 S C 1.651 176.282 174.600 0.053 0.000 0.939 126 S CA 0.307 58.547 58.200 0.067 0.000 0.826 126 S CB -0.512 62.727 63.200 0.064 0.000 0.823 126 S HN 0.699 nan 8.310 nan 0.000 0.612 127 C N 1.987 121.319 119.300 0.054 0.000 1.719 127 C HA 0.619 5.080 4.460 0.001 0.000 0.292 127 C C 1.148 176.161 174.990 0.037 0.000 3.002 127 C CA -0.275 58.769 59.018 0.043 0.000 1.822 127 C CB -0.937 26.831 27.740 0.046 0.000 2.192 127 C HN 0.612 nan 8.230 nan 0.000 0.323 128 N N 1.179 119.899 118.700 0.035 0.000 2.200 128 N HA 0.153 4.894 4.740 0.001 0.000 0.224 128 N C -0.580 174.950 175.510 0.034 0.000 1.179 128 N CA 0.037 53.102 53.050 0.025 0.000 0.877 128 N CB -0.466 38.032 38.487 0.018 0.000 1.072 128 N HN 0.699 nan 8.380 nan 0.000 0.519 129 N N 1.656 120.391 118.700 0.059 0.000 2.482 129 N HA 0.171 4.912 4.740 0.001 0.000 0.260 129 N C -0.626 174.939 175.510 0.092 0.000 1.236 129 N CA 0.213 53.321 53.050 0.096 0.000 0.938 129 N CB 0.664 39.234 38.487 0.139 0.000 1.128 129 N HN 0.100 nan 8.380 nan 0.000 0.448 130 S N 0.837 116.613 115.700 0.126 0.000 2.542 130 S HA 0.674 5.145 4.470 0.001 0.000 0.276 130 S C -1.178 173.495 174.600 0.122 0.000 1.148 130 S CA -0.996 57.207 58.200 0.005 0.000 0.886 130 S CB -0.018 63.141 63.200 -0.068 0.000 1.109 130 S HN 0.568 nan 8.310 nan 0.000 0.458 131 F N -0.873 119.074 119.950 -0.005 0.000 2.662 131 F HA 0.820 5.348 4.527 0.001 0.000 0.312 131 F C -0.806 174.990 175.800 -0.006 0.000 1.113 131 F CA -1.100 56.897 58.000 -0.006 0.000 0.951 131 F CB 0.945 39.945 39.000 0.001 0.000 1.344 131 F HN 0.579 nan 8.300 nan 0.000 0.462 132 E N 1.585 121.888 120.200 0.173 0.000 2.191 132 E HA 0.585 4.936 4.350 0.001 0.000 0.278 132 E C -0.892 175.806 176.600 0.163 0.000 0.972 132 E CA -1.136 55.306 56.400 0.071 0.000 0.804 132 E CB 2.687 32.392 29.700 0.010 0.000 1.110 132 E HN 0.636 nan 8.360 nan 0.000 0.394 133 V N -0.344 119.643 119.914 0.121 0.000 3.019 133 V HA 0.382 4.503 4.120 0.001 0.000 0.317 133 V C 0.458 176.527 176.094 -0.043 0.000 1.094 133 V CA -0.569 61.813 62.300 0.138 0.000 1.000 133 V CB 1.922 33.901 31.823 0.259 0.000 1.060 133 V HN 0.746 nan 8.190 nan 0.000 0.443 134 E N 0.656 120.824 120.200 -0.052 0.000 2.372 134 E HA 0.170 4.521 4.350 0.001 0.000 0.201 134 E C 0.633 177.129 176.600 -0.173 0.000 0.938 134 E CA 0.801 57.073 56.400 -0.213 0.000 0.944 134 E CB 0.949 30.578 29.700 -0.118 0.000 0.937 134 E HN 0.915 nan 8.360 nan 0.000 0.495 135 S N -0.232 115.535 115.700 0.113 0.000 2.638 135 S HA 0.712 5.183 4.470 0.001 0.000 0.302 135 S C -0.290 174.562 174.600 0.419 0.000 1.096 135 S CA -0.940 57.435 58.200 0.292 0.000 0.953 135 S CB 2.104 65.399 63.200 0.158 0.000 1.107 135 S HN 0.081 nan 8.310 nan 0.000 0.503 136 A N 2.477 125.495 122.820 0.330 0.000 2.366 136 A HA 0.627 4.947 4.320 0.001 0.000 0.272 136 A C -2.147 175.536 177.584 0.165 0.000 1.135 136 A CA -1.448 50.697 52.037 0.179 0.000 0.804 136 A CB -0.609 18.411 19.000 0.033 0.000 1.064 136 A HN 0.728 nan 8.150 nan 0.000 0.499 137 P HA 0.200 nan 4.420 nan 0.000 0.282 137 P C -0.671 176.688 177.300 0.099 0.000 1.274 137 P CA -0.526 62.640 63.100 0.110 0.000 0.770 137 P CB 0.862 32.596 31.700 0.057 0.000 0.867 138 K N 3.387 123.835 120.400 0.080 0.000 2.367 138 K HA -0.059 4.261 4.320 0.001 0.000 0.275 138 K C 0.939 177.579 176.600 0.067 0.000 1.125 138 K CA 0.084 56.421 56.287 0.083 0.000 1.133 138 K CB -0.617 31.921 32.500 0.063 0.000 0.875 138 K HN 0.269 nan 8.250 nan 0.000 0.467 139 I N 7.437 128.074 120.570 0.112 0.000 2.546 139 I HA 0.001 4.172 4.170 0.001 0.000 0.255 139 I C -1.365 174.799 176.117 0.078 0.000 1.163 139 I CA -0.320 61.043 61.300 0.105 0.000 1.457 139 I CB -0.491 37.652 38.000 0.240 0.000 1.092 139 I HN 0.736 nan 8.210 nan 0.000 0.434 140 P HA -0.184 nan 4.420 nan 0.000 0.222 140 P C -1.870 175.450 177.300 0.034 0.000 1.157 140 P CA 1.532 64.673 63.100 0.068 0.000 0.905 140 P CB -1.396 30.339 31.700 0.059 0.000 0.792 141 P HA 0.188 nan 4.420 nan 0.000 0.297 141 P C -0.739 176.512 177.300 -0.082 0.000 1.342 141 P CA -0.395 62.690 63.100 -0.026 0.000 0.801 141 P CB 0.664 32.349 31.700 -0.025 0.000 0.920 142 L N 6.451 127.623 121.223 -0.086 0.000 2.559 142 L HA 0.148 4.488 4.340 0.001 0.000 0.274 142 L C -1.772 174.962 176.870 -0.227 0.000 1.205 142 L CA -0.744 53.995 54.840 -0.168 0.000 0.907 142 L CB -1.173 40.834 42.059 -0.087 0.000 1.153 142 L HN 0.268 nan 8.230 nan 0.000 0.490 143 P HA 0.078 nan 4.420 nan 0.000 0.263 143 P C -0.661 176.564 177.300 -0.126 0.000 1.195 143 P CA 0.177 63.069 63.100 -0.346 0.000 0.762 143 P CB 0.502 31.774 31.700 -0.713 0.000 0.799 144 K N 1.942 122.313 120.400 -0.048 0.000 2.281 144 K HA 0.362 4.682 4.320 0.001 0.000 0.242 144 K C -0.510 176.124 176.600 0.056 0.000 0.971 144 K CA -0.800 55.494 56.287 0.012 0.000 0.834 144 K CB 1.671 34.168 32.500 -0.005 0.000 1.181 144 K HN 0.372 nan 8.250 nan 0.000 0.435 145 C N 1.636 120.981 119.300 0.075 0.000 2.576 145 C HA 0.169 4.629 4.460 0.001 0.000 0.401 145 C C 0.265 175.280 174.990 0.043 0.000 1.314 145 C CA -0.211 58.865 59.018 0.097 0.000 1.855 145 C CB -0.876 26.926 27.740 0.103 0.000 2.537 145 C HN 0.573 nan 8.230 nan 0.000 0.578 146 D N 4.524 124.933 120.400 0.016 0.000 2.801 146 D HA 0.262 4.902 4.640 0.001 0.000 0.232 146 D C 0.625 176.914 176.300 -0.019 0.000 1.128 146 D CA 0.587 54.561 54.000 -0.042 0.000 1.003 146 D CB 0.047 40.764 40.800 -0.139 0.000 1.110 146 D HN 0.727 nan 8.370 nan 0.000 0.477 147 K N -1.272 119.132 120.400 0.007 0.000 2.958 147 K HA -0.039 4.281 4.320 0.001 0.000 0.299 147 K C 1.449 178.059 176.600 0.017 0.000 2.901 147 K CA 0.116 56.410 56.287 0.012 0.000 1.550 147 K CB -0.650 31.866 32.500 0.027 0.000 3.146 147 K HN 0.240 nan 8.250 nan 0.000 0.326 148 C N 2.339 121.657 119.300 0.029 0.000 2.491 148 C HA 0.390 4.850 4.460 0.001 0.000 0.277 148 C C 1.068 176.075 174.990 0.028 0.000 1.455 148 C CA 0.148 59.183 59.018 0.028 0.000 1.758 148 C CB -1.502 26.259 27.740 0.035 0.000 1.745 148 C HN 0.711 nan 8.230 nan 0.000 0.558 149 G N 1.478 110.296 108.800 0.030 0.000 2.686 149 G HA2 0.242 4.203 3.960 0.001 0.000 0.211 149 G HA3 0.242 4.203 3.960 0.001 0.000 0.211 149 G C -0.131 174.790 174.900 0.035 0.000 0.829 149 G CA 0.619 45.735 45.100 0.027 0.000 0.993 149 G HN 2.023 nan 8.290 nan 0.000 0.330 150 S N 0.882 116.611 115.700 0.048 0.000 2.671 150 S HA 0.705 5.175 4.470 0.001 0.000 0.270 150 S C -0.689 173.958 174.600 0.078 0.000 1.166 150 S CA -0.647 57.587 58.200 0.057 0.000 0.868 150 S CB 1.399 64.637 63.200 0.064 0.000 1.190 150 S HN 1.821 nan 8.310 nan 0.000 0.494 151 L N 1.386 122.668 121.223 0.098 0.000 2.367 151 L HA 0.570 4.911 4.340 0.001 0.000 0.275 151 L C -0.847 176.171 176.870 0.247 0.000 1.129 151 L CA -0.145 54.785 54.840 0.150 0.000 0.839 151 L CB -0.134 42.007 42.059 0.137 0.000 1.133 151 L HN 0.671 nan 8.230 nan 0.000 0.453 152 L N 5.085 126.490 121.223 0.303 0.000 2.344 152 L HA 0.687 5.028 4.340 0.001 0.000 0.272 152 L C -0.348 176.942 176.870 0.699 0.000 1.035 152 L CA -1.000 54.059 54.840 0.364 0.000 0.807 152 L CB 1.652 43.871 42.059 0.267 0.000 1.237 152 L HN 0.738 nan 8.230 nan 0.000 0.442 153 R N 1.205 121.950 120.500 0.409 0.000 2.817 153 R HA 0.651 4.992 4.340 0.001 0.000 0.268 153 R C -2.972 173.125 176.300 -0.339 0.000 1.027 153 R CA -2.252 53.870 56.100 0.038 0.000 0.928 153 R CB -0.208 29.870 30.300 -0.370 0.000 1.228 153 R HN 0.110 nan 8.270 nan 0.000 0.469 154 P HA 0.135 nan 4.420 nan 0.000 0.267 154 P C 0.178 177.046 177.300 -0.720 0.000 1.209 154 P CA 0.090 62.680 63.100 -0.850 0.000 0.763 154 P CB 0.737 31.611 31.700 -1.377 0.000 0.816 155 G N 3.006 111.521 108.800 -0.475 0.000 3.325 155 G HA2 0.293 4.253 3.960 0.001 0.000 0.242 155 G HA3 0.293 4.253 3.960 0.001 0.000 0.242 155 G C 0.206 174.872 174.900 -0.390 0.000 1.120 155 G CA -0.084 44.774 45.100 -0.404 0.000 1.778 155 G HN 0.485 nan 8.290 nan 0.000 0.610 156 V N -2.786 116.804 119.914 -0.540 0.000 3.113 156 V HA 0.754 4.874 4.120 0.001 0.000 0.316 156 V C -0.161 175.606 176.094 -0.546 0.000 1.125 156 V CA -1.166 60.884 62.300 -0.416 0.000 1.026 156 V CB 2.066 33.714 31.823 -0.291 0.000 1.080 156 V HN -0.086 nan 8.190 nan 0.000 0.444 157 V N 2.503 122.226 119.914 -0.319 0.000 2.432 157 V HA 0.369 4.489 4.120 0.001 0.000 0.275 157 V C -0.230 175.758 176.094 -0.176 0.000 1.043 157 V CA -0.285 61.839 62.300 -0.293 0.000 0.925 157 V CB 0.874 32.569 31.823 -0.214 0.000 0.985 157 V HN 0.856 nan 8.190 nan 0.000 0.466 158 W N 1.605 122.835 121.300 -0.117 0.000 2.481 158 W HA 0.742 5.403 4.660 0.001 0.000 0.369 158 W C 0.483 176.953 176.519 -0.082 0.000 1.235 158 W CA -1.421 55.885 57.345 -0.066 0.000 1.344 158 W CB 1.417 30.848 29.460 -0.048 0.000 1.360 158 W HN 0.630 nan 8.180 nan 0.000 0.658 159 A N 0.649 123.595 122.820 0.209 0.000 2.466 159 A HA 0.448 4.768 4.320 0.001 0.000 0.238 159 A C 1.260 178.894 177.584 0.083 0.000 1.074 159 A CA 1.269 53.356 52.037 0.083 0.000 0.774 159 A CB -0.554 18.486 19.000 0.068 0.000 1.015 159 A HN 1.572 nan 8.150 nan 0.000 0.498 160 G N 0.266 109.091 108.800 0.041 0.000 2.302 160 G HA2 -0.281 3.680 3.960 0.001 0.000 0.263 160 G HA3 -0.281 3.680 3.960 0.001 0.000 0.263 160 G C 0.317 175.242 174.900 0.042 0.000 0.995 160 G CA 1.046 46.170 45.100 0.040 0.000 0.622 160 G HN 0.923 nan 8.290 nan 0.000 0.538 161 E N 0.002 120.234 120.200 0.053 0.000 2.869 161 E HA 0.621 4.972 4.350 0.001 0.000 0.258 161 E C 0.793 177.388 176.600 -0.008 0.000 1.354 161 E CA 0.042 56.460 56.400 0.031 0.000 1.065 161 E CB 0.259 29.977 29.700 0.031 0.000 1.215 161 E HN 0.626 nan 8.360 nan 0.000 0.659 162 M N 0.099 119.684 119.600 -0.025 0.000 2.327 162 M HA 0.409 4.889 4.480 0.001 0.000 0.298 162 M C -0.756 175.517 176.300 -0.044 0.000 1.065 162 M CA -0.951 54.332 55.300 -0.029 0.000 0.916 162 M CB 1.159 33.751 32.600 -0.014 0.000 1.630 162 M HN 0.291 nan 8.290 nan 0.000 0.442 163 L N 0.122 121.324 121.223 -0.036 0.000 2.473 163 L HA 0.526 4.867 4.340 0.001 0.000 0.268 163 L C -2.243 174.618 176.870 -0.016 0.000 1.215 163 L CA -1.839 52.987 54.840 -0.022 0.000 0.823 163 L CB -0.897 41.179 42.059 0.028 0.000 1.099 163 L HN 0.422 nan 8.230 nan 0.000 0.483 164 P HA 0.015 nan 4.420 nan 0.000 0.260 164 P C -2.012 175.285 177.300 -0.005 0.000 1.172 164 P CA -0.518 62.572 63.100 -0.017 0.000 0.760 164 P CB 0.170 31.860 31.700 -0.016 0.000 0.773 165 P HA -0.266 nan 4.420 nan 0.000 0.211 165 P C 1.213 178.514 177.300 0.001 0.000 1.181 165 P CA 1.724 64.822 63.100 -0.002 0.000 0.929 165 P CB -0.239 31.459 31.700 -0.004 0.000 0.789 166 D N -0.405 119.995 120.400 -0.000 0.000 2.170 166 D HA -0.167 4.473 4.640 0.001 0.000 0.193 166 D C 1.889 178.192 176.300 0.005 0.000 1.004 166 D CA 1.414 55.415 54.000 0.002 0.000 0.860 166 D CB -1.443 39.357 40.800 0.001 0.000 0.931 166 D HN 0.051 nan 8.370 nan 0.000 0.448 167 V N 1.428 121.347 119.914 0.008 0.000 2.233 167 V HA -0.259 3.862 4.120 0.001 0.000 0.247 167 V C 2.827 178.928 176.094 0.012 0.000 1.050 167 V CA 1.913 64.221 62.300 0.013 0.000 1.010 167 V CB -0.854 30.981 31.823 0.021 0.000 0.637 167 V HN 0.240 nan 8.190 nan 0.000 0.444 168 L N -0.064 121.168 121.223 0.015 0.000 2.043 168 L HA -0.258 4.082 4.340 0.001 0.000 0.212 168 L C 2.238 179.114 176.870 0.010 0.000 1.075 168 L CA 2.261 57.110 54.840 0.015 0.000 0.752 168 L CB -0.590 41.480 42.059 0.018 0.000 0.891 168 L HN 0.346 nan 8.230 nan 0.000 0.432 169 D N 0.300 120.705 120.400 0.007 0.000 2.097 169 D HA -0.176 4.465 4.640 0.001 0.000 0.195 169 D C 2.278 178.581 176.300 0.006 0.000 0.989 169 D CA 1.580 55.583 54.000 0.005 0.000 0.827 169 D CB -0.225 40.576 40.800 0.003 0.000 0.966 169 D HN 0.550 nan 8.370 nan 0.000 0.456 170 A N 0.718 123.542 122.820 0.007 0.000 1.940 170 A HA -0.075 4.245 4.320 0.001 0.000 0.219 170 A C 2.253 179.846 177.584 0.014 0.000 1.176 170 A CA 2.267 54.310 52.037 0.010 0.000 0.631 170 A CB -0.607 18.399 19.000 0.011 0.000 0.814 170 A HN 0.251 nan 8.150 nan 0.000 0.446 171 A N -1.115 121.710 122.820 0.009 0.000 1.872 171 A HA -0.003 4.318 4.320 0.001 0.000 0.214 171 A C 2.104 179.696 177.584 0.014 0.000 1.187 171 A CA 1.615 53.657 52.037 0.007 0.000 0.614 171 A CB -0.455 18.542 19.000 -0.005 0.000 0.826 171 A HN 0.381 nan 8.150 nan 0.000 0.442 172 M N -0.654 118.952 119.600 0.010 0.000 2.260 172 M HA -0.144 4.336 4.480 0.001 0.000 0.261 172 M C 2.135 178.440 176.300 0.009 0.000 1.066 172 M CA 1.425 56.731 55.300 0.009 0.000 1.082 172 M CB -1.057 31.546 32.600 0.006 0.000 1.388 172 M HN 0.459 nan 8.290 nan 0.000 0.419 173 R N -0.084 120.421 120.500 0.009 0.000 2.057 173 R HA -0.103 4.237 4.340 0.001 0.000 0.229 173 R C 2.137 178.446 176.300 0.015 0.000 1.136 173 R CA 1.015 57.115 56.100 -0.000 0.000 0.952 173 R CB 0.071 30.368 30.300 -0.004 0.000 0.848 173 R HN 0.263 nan 8.270 nan 0.000 0.430 174 E N 0.293 120.529 120.200 0.059 0.000 2.065 174 E HA -0.204 4.147 4.350 0.001 0.000 0.201 174 E C 1.977 178.665 176.600 0.148 0.000 1.016 174 E CA 1.954 58.448 56.400 0.155 0.000 0.818 174 E CB -0.590 29.193 29.700 0.138 0.000 0.749 174 E HN 0.374 nan 8.360 nan 0.000 0.453 175 V N -1.148 118.814 119.914 0.080 0.000 3.141 175 V HA -0.038 4.082 4.120 0.001 0.000 0.265 175 V C 1.791 177.913 176.094 0.046 0.000 1.126 175 V CA 1.595 63.934 62.300 0.065 0.000 1.141 175 V CB -0.446 31.399 31.823 0.037 0.000 0.743 175 V HN 0.039 nan 8.190 nan 0.000 0.492 176 E N 0.282 120.497 120.200 0.026 0.000 2.479 176 E HA 0.102 4.453 4.350 0.001 0.000 0.193 176 E C 2.112 178.702 176.600 -0.017 0.000 1.049 176 E CA 0.172 56.574 56.400 0.003 0.000 0.870 176 E CB 0.195 29.891 29.700 -0.008 0.000 0.944 176 E HN 0.694 nan 8.360 nan 0.000 0.492 177 R N -0.579 119.908 120.500 -0.021 0.000 2.453 177 R HA 0.326 4.667 4.340 0.001 0.000 0.233 177 R C 0.079 176.388 176.300 0.015 0.000 0.895 177 R CA 0.300 56.340 56.100 -0.099 0.000 1.028 177 R CB 0.553 30.661 30.300 -0.320 0.000 1.255 177 R HN 0.013 nan 8.270 nan 0.000 0.571 178 A N 1.395 124.312 122.820 0.161 0.000 2.386 178 A HA 0.121 4.441 4.320 0.001 0.000 0.248 178 A C -0.004 177.660 177.584 0.133 0.000 1.082 178 A CA 0.066 52.253 52.037 0.251 0.000 0.789 178 A CB 0.400 19.520 19.000 0.199 0.000 1.025 178 A HN 0.530 nan 8.150 nan 0.000 0.490 179 D N -0.401 120.077 120.400 0.129 0.000 2.454 179 D HA 0.181 4.821 4.640 0.001 0.000 0.219 179 D C -0.079 176.266 176.300 0.074 0.000 1.081 179 D CA 0.311 54.362 54.000 0.085 0.000 0.867 179 D CB 0.093 40.942 40.800 0.081 0.000 1.054 179 D HN 0.207 nan 8.370 nan 0.000 0.500 180 V N 1.130 121.088 119.914 0.074 0.000 2.808 180 V HA 0.444 4.564 4.120 0.001 0.000 0.308 180 V C -1.090 175.036 176.094 0.053 0.000 1.099 180 V CA -0.911 61.428 62.300 0.065 0.000 0.920 180 V CB 2.816 34.673 31.823 0.057 0.000 1.014 180 V HN 0.188 nan 8.190 nan 0.000 0.425 181 I N 4.804 125.409 120.570 0.058 0.000 2.582 181 I HA 0.576 4.747 4.170 0.001 0.000 0.292 181 I C -1.233 174.922 176.117 0.062 0.000 1.066 181 I CA -0.770 60.559 61.300 0.049 0.000 1.053 181 I CB 1.913 39.938 38.000 0.041 0.000 1.241 181 I HN 0.558 nan 8.210 nan 0.000 0.421 182 I N 7.817 128.429 120.570 0.069 0.000 2.312 182 I HA 0.286 4.456 4.170 0.001 0.000 0.290 182 I C -0.681 175.495 176.117 0.098 0.000 1.008 182 I CA -0.719 60.641 61.300 0.101 0.000 1.226 182 I CB 1.611 39.701 38.000 0.150 0.000 1.371 182 I HN 0.206 nan 8.210 nan 0.000 0.468 183 V N 6.590 126.553 119.914 0.082 0.000 2.311 183 V HA 0.614 4.734 4.120 0.001 0.000 0.275 183 V C 0.276 176.417 176.094 0.079 0.000 1.022 183 V CA -0.384 61.950 62.300 0.057 0.000 0.830 183 V CB 1.108 32.956 31.823 0.041 0.000 1.012 183 V HN 0.807 nan 8.190 nan 0.000 0.452 184 A N 3.349 126.221 122.820 0.087 0.000 2.371 184 A HA 0.773 5.094 4.320 0.001 0.000 0.311 184 A C 0.927 178.549 177.584 0.062 0.000 1.068 184 A CA -0.042 52.064 52.037 0.115 0.000 0.744 184 A CB 1.412 20.578 19.000 0.276 0.000 1.239 184 A HN 1.888 nan 8.150 nan 0.000 0.435 185 G N 0.940 109.774 108.800 0.057 0.000 2.225 185 G HA2 -0.107 3.854 3.960 0.001 0.000 0.267 185 G HA3 -0.107 3.854 3.960 0.001 0.000 0.267 185 G C 0.370 175.287 174.900 0.029 0.000 1.024 185 G CA 1.038 46.161 45.100 0.038 0.000 0.784 185 G HN 1.559 nan 8.290 nan 0.000 0.507 186 T N -1.165 113.406 114.554 0.028 0.000 2.912 186 T HA 0.627 4.978 4.350 0.001 0.000 0.288 186 T C 1.626 176.346 174.700 0.035 0.000 1.030 186 T CA 0.689 62.803 62.100 0.024 0.000 1.020 186 T CB 1.323 70.193 68.868 0.003 0.000 1.056 186 T HN 0.832 nan 8.240 nan 0.000 0.480 187 S N 2.480 118.205 115.700 0.041 0.000 2.527 187 S HA 0.323 4.794 4.470 0.001 0.000 0.222 187 S C 1.318 175.940 174.600 0.037 0.000 0.985 187 S CA 0.412 58.639 58.200 0.046 0.000 0.921 187 S CB -0.517 62.719 63.200 0.060 0.000 0.772 187 S HN 1.926 nan 8.310 nan 0.000 0.529 188 A N -0.495 122.343 122.820 0.030 0.000 2.648 188 A HA -0.041 4.279 4.320 0.001 0.000 0.297 188 A C 0.684 178.285 177.584 0.027 0.000 1.467 188 A CA 0.661 52.714 52.037 0.026 0.000 0.731 188 A CB -2.214 16.801 19.000 0.025 0.000 1.085 188 A HN 0.848 nan 8.150 nan 0.000 0.437 189 V N -1.211 118.720 119.914 0.029 0.000 4.138 189 V HA 0.100 4.220 4.120 0.001 0.000 0.171 189 V C 1.268 177.378 176.094 0.027 0.000 1.315 189 V CA 0.554 62.872 62.300 0.029 0.000 1.238 189 V CB -0.120 31.725 31.823 0.036 0.000 1.358 189 V HN 0.706 nan 8.190 nan 0.000 0.587 190 V N 3.902 123.832 119.914 0.026 0.000 2.584 190 V HA 0.018 4.139 4.120 0.001 0.000 0.303 190 V C 0.211 176.325 176.094 0.034 0.000 1.035 190 V CA 0.745 63.057 62.300 0.021 0.000 1.172 190 V CB 0.024 31.852 31.823 0.008 0.000 0.896 190 V HN 0.442 nan 8.190 nan 0.000 0.486 191 Q N 6.831 126.645 119.800 0.024 0.000 2.204 191 Q HA 0.399 4.739 4.340 0.001 0.000 0.254 191 Q C -1.587 174.433 176.000 0.033 0.000 0.981 191 Q CA -1.649 54.172 55.803 0.030 0.000 0.897 191 Q CB 1.196 29.946 28.738 0.019 0.000 1.273 191 Q HN 0.564 nan 8.270 nan 0.000 0.464 192 P HA 0.185 nan 4.420 nan 0.000 0.253 192 P C 0.148 177.475 177.300 0.044 0.000 1.459 192 P CA 0.222 63.345 63.100 0.038 0.000 0.908 192 P CB 0.265 31.983 31.700 0.029 0.000 1.470 193 A N 1.401 124.259 122.820 0.063 0.000 1.855 193 A HA 0.109 4.429 4.320 0.001 0.000 0.213 193 A C 2.400 179.993 177.584 0.016 0.000 1.195 193 A CA 1.385 53.442 52.037 0.032 0.000 0.610 193 A CB -1.345 17.668 19.000 0.021 0.000 0.837 193 A HN 0.226 nan 8.150 nan 0.000 0.444 194 A N 0.611 123.444 122.820 0.022 0.000 2.009 194 A HA -0.221 4.099 4.320 0.001 0.000 0.222 194 A C 2.442 180.035 177.584 0.015 0.000 1.175 194 A CA 2.734 54.782 52.037 0.017 0.000 0.651 194 A CB -1.068 17.945 19.000 0.021 0.000 0.815 194 A HN 1.121 nan 8.150 nan 0.000 0.459 195 S N -0.500 115.210 115.700 0.016 0.000 2.453 195 S HA 0.013 4.483 4.470 0.001 0.000 0.231 195 S C 1.788 176.395 174.600 0.012 0.000 1.005 195 S CA 1.010 59.219 58.200 0.014 0.000 0.949 195 S CB -0.640 62.568 63.200 0.014 0.000 0.774 195 S HN 0.476 nan 8.310 nan 0.000 0.510 196 L N 2.014 123.243 121.223 0.011 0.000 1.989 196 L HA -0.048 4.293 4.340 0.001 0.000 0.211 196 L C -0.115 176.762 176.870 0.012 0.000 1.071 196 L CA 1.732 56.578 54.840 0.009 0.000 0.749 196 L CB -1.734 40.326 42.059 0.001 0.000 0.890 196 L HN 0.297 nan 8.230 nan 0.000 0.431 197 P HA -0.186 nan 4.420 nan 0.000 0.217 197 P C 1.898 179.208 177.300 0.018 0.000 1.150 197 P CA 1.516 64.627 63.100 0.017 0.000 0.832 197 P CB -0.059 31.651 31.700 0.018 0.000 0.787 198 L N -1.164 120.068 121.223 0.014 0.000 2.263 198 L HA -0.161 4.179 4.340 0.001 0.000 0.216 198 L C 2.548 179.426 176.870 0.012 0.000 1.111 198 L CA 1.006 55.854 54.840 0.012 0.000 0.773 198 L CB -0.856 41.210 42.059 0.011 0.000 0.906 198 L HN -0.051 nan 8.230 nan 0.000 0.439 199 I N -0.442 120.137 120.570 0.014 0.000 2.163 199 I HA -0.202 3.968 4.170 0.001 0.000 0.240 199 I C 2.622 178.749 176.117 0.017 0.000 1.081 199 I CA 1.212 62.520 61.300 0.014 0.000 1.353 199 I CB -1.056 36.952 38.000 0.014 0.000 1.054 199 I HN 0.033 nan 8.210 nan 0.000 0.407 200 V N 0.913 120.841 119.914 0.023 0.000 2.252 200 V HA -0.280 3.840 4.120 0.001 0.000 0.249 200 V C 2.602 178.709 176.094 0.023 0.000 1.056 200 V CA 1.649 63.966 62.300 0.028 0.000 1.022 200 V CB -0.921 30.925 31.823 0.038 0.000 0.641 200 V HN 0.315 nan 8.190 nan 0.000 0.445 201 K N -0.029 120.382 120.400 0.019 0.000 2.113 201 K HA -0.228 4.093 4.320 0.001 0.000 0.208 201 K C 2.262 178.867 176.600 0.008 0.000 1.047 201 K CA 1.722 58.016 56.287 0.012 0.000 0.928 201 K CB -0.390 32.114 32.500 0.007 0.000 0.716 201 K HN 0.638 nan 8.250 nan 0.000 0.446 202 Q N -0.350 119.456 119.800 0.009 0.000 2.079 202 Q HA -0.074 4.266 4.340 0.001 0.000 0.200 202 Q C 1.792 177.796 176.000 0.007 0.000 0.974 202 Q CA 1.092 56.899 55.803 0.006 0.000 0.840 202 Q CB -0.066 28.676 28.738 0.006 0.000 0.898 202 Q HN 0.235 nan 8.270 nan 0.000 0.430 203 R N -0.470 120.035 120.500 0.010 0.000 2.346 203 R HA 0.011 4.351 4.340 0.001 0.000 0.199 203 R C 1.062 177.369 176.300 0.012 0.000 1.015 203 R CA 0.537 56.642 56.100 0.010 0.000 1.058 203 R CB 0.142 30.448 30.300 0.011 0.000 0.921 203 R HN 0.454 nan 8.270 nan 0.000 0.475 204 G N -0.048 108.758 108.800 0.011 0.000 2.284 204 G HA2 -0.279 3.682 3.960 0.001 0.000 0.230 204 G HA3 -0.279 3.682 3.960 0.001 0.000 0.230 204 G C 0.626 175.538 174.900 0.019 0.000 1.021 204 G CA -0.277 44.831 45.100 0.012 0.000 0.619 204 G HN 0.588 nan 8.290 nan 0.000 0.510 205 G N 0.550 109.366 108.800 0.027 0.000 2.825 205 G HA2 0.523 4.483 3.960 0.001 0.000 0.241 205 G HA3 0.523 4.483 3.960 0.001 0.000 0.241 205 G C 0.454 175.378 174.900 0.041 0.000 1.239 205 G CA 0.867 45.991 45.100 0.040 0.000 0.859 205 G HN 1.708 nan 8.290 nan 0.000 0.598 206 A N -0.312 122.543 122.820 0.060 0.000 2.324 206 A HA 0.717 5.038 4.320 0.001 0.000 0.330 206 A C -0.146 177.490 177.584 0.086 0.000 1.165 206 A CA -0.659 51.421 52.037 0.073 0.000 0.813 206 A CB 0.900 19.975 19.000 0.125 0.000 1.197 206 A HN 0.586 nan 8.150 nan 0.000 0.484 207 I N 2.167 122.782 120.570 0.076 0.000 2.404 207 I HA 0.387 4.558 4.170 0.001 0.000 0.293 207 I C -0.819 175.383 176.117 0.142 0.000 0.992 207 I CA -0.316 61.034 61.300 0.083 0.000 1.149 207 I CB 1.585 39.612 38.000 0.045 0.000 1.315 207 I HN 0.479 nan 8.210 nan 0.000 0.446 208 I N 5.700 126.355 120.570 0.142 0.000 2.439 208 I HA 0.328 4.499 4.170 0.001 0.000 0.285 208 I C -0.319 175.862 176.117 0.107 0.000 1.021 208 I CA -0.486 60.914 61.300 0.167 0.000 1.091 208 I CB 1.757 39.831 38.000 0.123 0.000 1.242 208 I HN 0.595 nan 8.210 nan 0.000 0.439 209 E N 7.625 127.885 120.200 0.099 0.000 2.166 209 E HA 0.573 4.923 4.350 0.001 0.000 0.275 209 E C -1.294 175.346 176.600 0.066 0.000 0.941 209 E CA -0.649 55.795 56.400 0.074 0.000 0.784 209 E CB 1.641 31.377 29.700 0.059 0.000 1.115 209 E HN 0.565 nan 8.360 nan 0.000 0.399 210 I N 4.781 125.389 120.570 0.064 0.000 2.390 210 I HA 0.386 4.557 4.170 0.001 0.000 0.283 210 I C -0.373 175.774 176.117 0.050 0.000 1.016 210 I CA -0.647 60.685 61.300 0.052 0.000 1.151 210 I CB 1.058 39.091 38.000 0.054 0.000 1.293 210 I HN 0.411 nan 8.210 nan 0.000 0.458 211 N N 8.133 126.857 118.700 0.040 0.000 2.521 211 N HA 0.214 4.954 4.740 0.001 0.000 0.269 211 N C -2.387 173.142 175.510 0.032 0.000 1.079 211 N CA -1.001 52.072 53.050 0.038 0.000 0.980 211 N CB 3.272 41.783 38.487 0.040 0.000 1.667 211 N HN 0.110 nan 8.380 nan 0.000 0.498 212 P HA -0.063 nan 4.420 nan 0.000 0.218 212 P C -0.405 176.911 177.300 0.027 0.000 1.148 212 P CA 1.223 64.338 63.100 0.026 0.000 0.822 212 P CB 0.443 32.159 31.700 0.026 0.000 0.784 213 D N -0.202 120.216 120.400 0.030 0.000 2.326 213 D HA 0.198 4.838 4.640 0.001 0.000 0.251 213 D C 0.015 176.333 176.300 0.029 0.000 1.023 213 D CA -0.573 53.444 54.000 0.029 0.000 0.966 213 D CB 1.073 41.892 40.800 0.032 0.000 1.156 213 D HN 0.057 nan 8.370 nan 0.000 0.494 214 E N -0.028 120.188 120.200 0.026 0.000 2.313 214 E HA 0.376 4.727 4.350 0.001 0.000 0.276 214 E C -0.705 175.911 176.600 0.026 0.000 1.031 214 E CA -0.441 55.974 56.400 0.025 0.000 0.857 214 E CB 0.603 30.316 29.700 0.021 0.000 1.040 214 E HN 0.452 nan 8.360 nan 0.000 0.408 215 T N 0.942 115.512 114.554 0.026 0.000 2.916 215 T HA 0.422 4.773 4.350 0.001 0.000 0.292 215 T C -2.060 172.653 174.700 0.022 0.000 1.064 215 T CA -1.914 60.202 62.100 0.027 0.000 1.011 215 T CB 1.650 70.536 68.868 0.030 0.000 1.152 215 T HN 0.307 nan 8.240 nan 0.000 0.510 216 P HA -0.019 nan 4.420 nan 0.000 0.234 216 P C 1.175 178.485 177.300 0.016 0.000 1.162 216 P CA 0.313 63.424 63.100 0.018 0.000 0.759 216 P CB 0.085 31.797 31.700 0.019 0.000 0.813 217 L N -0.679 120.555 121.223 0.019 0.000 2.298 217 L HA 0.057 4.397 4.340 0.001 0.000 0.209 217 L C 2.171 179.050 176.870 0.016 0.000 1.084 217 L CA 1.570 56.421 54.840 0.018 0.000 0.816 217 L CB -1.323 40.749 42.059 0.022 0.000 0.967 217 L HN -0.162 nan 8.230 nan 0.000 0.460 218 T N 1.134 115.699 114.554 0.019 0.000 2.592 218 T HA -0.199 4.151 4.350 0.001 0.000 0.267 218 T C -0.505 174.200 174.700 0.008 0.000 1.060 218 T CA 2.326 64.437 62.100 0.018 0.000 1.167 218 T CB -1.679 67.201 68.868 0.020 0.000 0.863 218 T HN 0.259 nan 8.240 nan 0.000 0.431 219 P HA -0.037 nan 4.420 nan 0.000 0.225 219 P C 1.220 178.515 177.300 -0.008 0.000 1.141 219 P CA 0.903 64.003 63.100 -0.001 0.000 0.774 219 P CB -0.337 31.364 31.700 0.002 0.000 0.760 220 I N -6.848 113.718 120.570 -0.007 0.000 4.655 220 I HA 0.414 4.585 4.170 0.001 0.000 0.333 220 I C 0.467 176.571 176.117 -0.023 0.000 1.312 220 I CA -0.442 60.849 61.300 -0.015 0.000 1.270 220 I CB 0.329 38.325 38.000 -0.007 0.000 1.318 220 I HN -0.329 nan 8.210 nan 0.000 0.456 221 A N 1.482 124.294 122.820 -0.013 0.000 2.462 221 A HA 0.164 4.485 4.320 0.001 0.000 0.243 221 A C 0.516 178.060 177.584 -0.067 0.000 1.076 221 A CA 0.438 52.469 52.037 -0.010 0.000 0.773 221 A CB -0.040 18.975 19.000 0.025 0.000 1.010 221 A HN 0.502 nan 8.150 nan 0.000 0.493 222 D N -0.067 120.265 120.400 -0.113 0.000 2.104 222 D HA -0.068 4.573 4.640 0.001 0.000 0.194 222 D C -0.222 175.745 176.300 -0.556 0.000 0.994 222 D CA 2.230 56.009 54.000 -0.369 0.000 0.830 222 D CB -0.153 40.385 40.800 -0.438 0.000 0.959 222 D HN 0.666 nan 8.370 nan 0.000 0.452 223 Y N -1.493 118.813 120.300 0.010 0.000 2.570 223 Y HA 0.543 5.094 4.550 0.001 0.000 0.345 223 Y C -0.270 175.636 175.900 0.010 0.000 1.014 223 Y CA -1.294 56.812 58.100 0.009 0.000 1.063 223 Y CB 2.246 40.711 38.460 0.008 0.000 1.272 223 Y HN -0.345 nan 8.280 nan 0.000 0.477 224 S N 2.879 118.676 115.700 0.161 0.000 2.620 224 S HA 0.434 4.904 4.470 0.001 0.000 0.244 224 S C -1.764 172.880 174.600 0.073 0.000 1.192 224 S CA -0.731 57.526 58.200 0.094 0.000 1.148 224 S CB -0.145 63.090 63.200 0.058 0.000 1.106 224 S HN 0.503 nan 8.310 nan 0.000 0.474 225 L N 4.936 126.196 121.223 0.062 0.000 2.369 225 L HA 0.443 4.783 4.340 0.001 0.000 0.279 225 L C 0.854 177.741 176.870 0.028 0.000 1.108 225 L CA 0.103 54.965 54.840 0.036 0.000 0.852 225 L CB -0.200 41.868 42.059 0.016 0.000 1.169 225 L HN 0.565 nan 8.230 nan 0.000 0.452 226 R N 3.351 123.865 120.500 0.025 0.000 2.608 226 R HA 0.568 4.909 4.340 0.001 0.000 0.277 226 R C 0.398 176.707 176.300 0.015 0.000 1.341 226 R CA -0.070 56.043 56.100 0.021 0.000 1.199 226 R CB 0.689 31.001 30.300 0.021 0.000 1.156 226 R HN 0.909 nan 8.270 nan 0.000 0.558 227 G N 0.824 109.632 108.800 0.013 0.000 2.428 227 G HA2 0.184 4.145 3.960 0.001 0.000 0.304 227 G HA3 0.184 4.145 3.960 0.001 0.000 0.304 227 G C -1.330 173.575 174.900 0.009 0.000 1.303 227 G CA -0.859 44.246 45.100 0.008 0.000 0.825 227 G HN 0.189 nan 8.290 nan 0.000 0.484 228 K N 0.393 120.795 120.400 0.004 0.000 2.249 228 K HA 0.491 4.811 4.320 0.001 0.000 0.280 228 K C 1.289 177.888 176.600 -0.002 0.000 1.033 228 K CA 0.176 56.467 56.287 0.006 0.000 0.946 228 K CB 1.921 34.425 32.500 0.006 0.000 1.005 228 K HN 0.556 nan 8.250 nan 0.000 0.469 229 A N 3.379 126.204 122.820 0.007 0.000 2.032 229 A HA -0.163 4.157 4.320 0.001 0.000 0.221 229 A C 2.042 179.610 177.584 -0.027 0.000 1.165 229 A CA 2.142 54.184 52.037 0.007 0.000 0.645 229 A CB -0.948 18.087 19.000 0.058 0.000 0.807 229 A HN 0.983 nan 8.150 nan 0.000 0.453 230 G N -0.229 108.559 108.800 -0.020 0.000 2.480 230 G HA2 -0.199 3.761 3.960 0.001 0.000 0.216 230 G HA3 -0.199 3.761 3.960 0.001 0.000 0.216 230 G C 1.386 176.259 174.900 -0.045 0.000 1.200 230 G CA 1.071 46.156 45.100 -0.025 0.000 0.782 230 G HN 0.509 nan 8.290 nan 0.000 0.554 231 E N 0.535 120.711 120.200 -0.040 0.000 1.999 231 E HA -0.086 4.264 4.350 0.001 0.000 0.194 231 E C 2.947 179.498 176.600 -0.081 0.000 0.995 231 E CA 0.950 57.319 56.400 -0.053 0.000 0.825 231 E CB -1.318 28.359 29.700 -0.038 0.000 0.777 231 E HN 0.200 nan 8.360 nan 0.000 0.459 232 V N 2.042 121.912 119.914 -0.073 0.000 2.236 232 V HA -0.352 3.769 4.120 0.001 0.000 0.255 232 V C 2.531 178.540 176.094 -0.142 0.000 1.068 232 V CA 2.446 64.691 62.300 -0.092 0.000 1.044 232 V CB -0.638 31.148 31.823 -0.062 0.000 0.653 232 V HN 0.260 nan 8.190 nan 0.000 0.448 233 M N -0.467 119.033 119.600 -0.167 0.000 2.108 233 M HA -0.169 4.311 4.480 0.001 0.000 0.261 233 M C 2.009 178.166 176.300 -0.237 0.000 1.066 233 M CA 2.154 57.291 55.300 -0.272 0.000 1.107 233 M CB -1.463 30.900 32.600 -0.395 0.000 1.356 233 M HN 0.564 nan 8.290 nan 0.000 0.406 234 D N -0.104 120.193 120.400 -0.172 0.000 2.077 234 D HA -0.176 4.464 4.640 0.001 0.000 0.196 234 D C 1.949 178.148 176.300 -0.168 0.000 0.986 234 D CA 1.518 55.432 54.000 -0.143 0.000 0.829 234 D CB -0.057 40.685 40.800 -0.096 0.000 0.983 234 D HN 0.425 nan 8.370 nan 0.000 0.453 235 E N -0.984 119.104 120.200 -0.186 0.000 2.153 235 E HA -0.166 4.184 4.350 0.001 0.000 0.194 235 E C 2.064 178.430 176.600 -0.389 0.000 0.988 235 E CA 0.435 56.667 56.400 -0.279 0.000 0.811 235 E CB -0.097 29.456 29.700 -0.245 0.000 0.746 235 E HN 0.253 nan 8.360 nan 0.000 0.466 236 L N -0.091 120.970 121.223 -0.269 0.000 1.988 236 L HA -0.148 4.192 4.340 0.001 0.000 0.207 236 L C 2.245 179.008 176.870 -0.179 0.000 1.071 236 L CA 1.354 56.059 54.840 -0.225 0.000 0.744 236 L CB -0.501 41.445 42.059 -0.189 0.000 0.893 236 L HN -0.001 nan 8.230 nan 0.000 0.433 237 V N 0.181 119.990 119.914 -0.176 0.000 2.568 237 V HA -0.246 3.875 4.120 0.001 0.000 0.253 237 V C 2.807 178.849 176.094 -0.087 0.000 1.072 237 V CA 1.488 63.711 62.300 -0.130 0.000 1.084 237 V CB -0.996 30.742 31.823 -0.142 0.000 0.676 237 V HN 0.446 nan 8.190 nan 0.000 0.469 238 R N 0.030 120.462 120.500 -0.113 0.000 2.081 238 R HA -0.127 4.214 4.340 0.001 0.000 0.235 238 R C 2.135 178.468 176.300 0.055 0.000 1.131 238 R CA 1.816 57.882 56.100 -0.058 0.000 0.960 238 R CB -0.652 29.585 30.300 -0.106 0.000 0.856 238 R HN 0.693 nan 8.270 nan 0.000 0.436 239 H N -1.068 117.968 119.070 -0.056 0.000 2.502 239 H HA 0.030 4.586 4.556 0.001 0.000 0.283 239 H C 1.896 177.191 175.328 -0.055 0.000 1.015 239 H CA 0.554 56.570 56.048 -0.052 0.000 1.298 239 H CB 0.601 30.328 29.762 -0.057 0.000 1.411 239 H HN -0.055 nan 8.280 nan 0.000 0.556 240 V N 0.752 120.698 119.914 0.053 0.000 2.453 240 V HA -0.194 3.926 4.120 0.001 0.000 0.247 240 V C 2.382 178.473 176.094 -0.003 0.000 1.048 240 V CA 1.501 63.801 62.300 0.001 0.000 1.049 240 V CB -0.337 31.463 31.823 -0.038 0.000 0.672 240 V HN 0.321 nan 8.190 nan 0.000 0.457 241 R N 0.228 120.727 120.500 -0.002 0.000 2.152 241 R HA -0.154 4.187 4.340 0.001 0.000 0.232 241 R C 2.396 178.696 176.300 0.000 0.000 1.117 241 R CA 1.293 57.390 56.100 -0.005 0.000 0.981 241 R CB -0.128 30.168 30.300 -0.007 0.000 0.870 241 R HN 0.306 nan 8.270 nan 0.000 0.451 242 K N 0.208 120.614 120.400 0.011 0.000 2.044 242 K HA -0.009 4.312 4.320 0.001 0.000 0.204 242 K C 1.808 178.400 176.600 -0.012 0.000 1.049 242 K CA 1.319 57.606 56.287 -0.000 0.000 0.945 242 K CB -0.136 32.364 32.500 -0.000 0.000 0.724 242 K HN 0.228 nan 8.250 nan 0.000 0.440 243 A N 1.475 124.288 122.820 -0.012 0.000 2.019 243 A HA -0.088 4.232 4.320 0.001 0.000 0.219 243 A C 2.172 179.746 177.584 -0.016 0.000 1.164 243 A CA 0.974 52.999 52.037 -0.020 0.000 0.644 243 A CB -0.531 18.456 19.000 -0.021 0.000 0.805 243 A HN 0.318 nan 8.150 nan 0.000 0.449 244 L N 0.168 121.384 121.223 -0.013 0.000 2.450 244 L HA -0.073 4.267 4.340 0.001 0.000 0.224 244 L C 0.473 177.337 176.870 -0.010 0.000 1.149 244 L CA 0.433 55.266 54.840 -0.012 0.000 0.816 244 L CB -0.163 41.889 42.059 -0.013 0.000 0.932 244 L HN 0.176 nan 8.230 nan 0.000 0.449 245 S N 1.516 117.209 115.700 -0.011 0.000 3.170 245 S HA 0.599 5.069 4.470 0.001 0.000 0.257 245 S C -0.333 174.261 174.600 -0.011 0.000 1.284 245 S CA -0.175 58.019 58.200 -0.010 0.000 0.973 245 S CB -0.036 63.158 63.200 -0.010 0.000 1.330 245 S HN 0.123 nan 8.310 nan 0.000 0.493 246 L N 1.931 123.149 121.223 -0.009 0.000 2.735 246 L HA 0.411 4.751 4.340 0.001 0.000 0.258 246 L C -1.183 175.683 176.870 -0.006 0.000 0.920 246 L CA -0.940 53.894 54.840 -0.009 0.000 0.958 246 L CB 1.739 43.791 42.059 -0.011 0.000 1.499 246 L HN 0.355 nan 8.230 nan 0.000 0.441 247 K N 3.181 123.578 120.400 -0.005 0.000 5.768 247 K HA -0.119 4.201 4.320 0.001 0.000 0.816 247 K C 0.016 176.615 176.600 -0.002 0.000 2.295 247 K CA 0.878 57.163 56.287 -0.003 0.000 1.687 247 K CB -0.340 32.159 32.500 -0.002 0.000 2.715 247 K HN 0.835 nan 8.250 nan 0.000 0.182 248 L N 1.331 122.553 121.223 -0.001 0.000 3.530 248 L HA -0.384 3.956 4.340 0.001 0.000 0.357 248 L C -0.268 176.601 176.870 -0.001 0.000 2.051 248 L CA 3.191 58.030 54.840 -0.001 0.000 2.804 248 L CB -1.434 40.625 42.059 0.001 0.000 1.640 248 L HN 0.947 nan 8.230 nan 0.000 0.757 249 N N 0.000 118.699 118.700 -0.002 0.000 1.763 249 N HA 0.000 4.740 4.740 0.001 0.000 0.220 249 N CA 0.000 53.049 53.050 -0.002 0.000 0.885 249 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 249 N HN 0.000 nan 8.380 nan 0.000 0.667