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 1kdr_1_A DATA FIRST_RESID 3 DATA SEQUENCE AIAPVITIDG PSGAGKGTLC KAMAEALQWH LLDSGAIYRV LALAALHHHV DATA SEQUENCE DVASEDALVP LASHLDVRFV STNGNLEVIL EGEDVSGEIR TQEVANAASQ DATA SEQUENCE VAAFPRVREA LLRRQRAFRE LPGLIADGRD MGTVVFPDAP VKIFLDASSE DATA SEQUENCE ERAHRRMLQL QEKGFSVNFE RLLAEIKERD DRDRNRAVAP LVPAADALVL DATA SEQUENCE DSTTLSIEQV IEKALQYARQ K 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.571 177.584 -0.022 0.000 1.274 3 A CA 0.000 52.026 52.037 -0.019 0.000 0.836 3 A CB 0.000 18.984 19.000 -0.026 0.000 0.831 4 I N 2.407 122.967 120.570 -0.017 0.000 2.329 4 I HA 0.419 4.589 4.170 -0.001 0.000 0.295 4 I C 1.219 177.319 176.117 -0.029 0.000 1.109 4 I CA 0.554 61.847 61.300 -0.011 0.000 1.297 4 I CB 0.654 38.656 38.000 0.003 0.000 1.433 4 I HN 0.852 nan 8.210 nan 0.000 0.509 5 A N 8.896 131.690 122.820 -0.044 0.000 2.584 5 A HA 0.215 4.535 4.320 -0.001 0.000 0.239 5 A C -2.169 175.348 177.584 -0.110 0.000 1.043 5 A CA -0.469 51.505 52.037 -0.105 0.000 0.756 5 A CB -0.852 18.100 19.000 -0.081 0.000 0.963 5 A HN 0.462 nan 8.150 nan 0.000 0.511 6 P HA 0.461 nan 4.420 nan 0.000 0.274 6 P C -0.906 176.303 177.300 -0.152 0.000 1.231 6 P CA -0.230 62.782 63.100 -0.148 0.000 0.790 6 P CB 1.123 32.733 31.700 -0.151 0.000 0.951 7 V N 2.819 122.751 119.914 0.030 0.000 2.888 7 V HA 0.431 4.551 4.120 -0.001 0.000 0.309 7 V C -0.331 175.818 176.094 0.093 0.000 1.114 7 V CA -0.464 61.848 62.300 0.020 0.000 0.940 7 V CB 2.137 33.865 31.823 -0.159 0.000 1.021 7 V HN 0.349 nan 8.190 nan 0.000 0.426 8 I N 3.320 123.952 120.570 0.103 0.000 2.389 8 I HA 0.497 4.666 4.170 -0.001 0.000 0.288 8 I C 0.150 176.251 176.117 -0.027 0.000 0.999 8 I CA -0.383 60.960 61.300 0.072 0.000 1.129 8 I CB 2.280 40.331 38.000 0.085 0.000 1.288 8 I HN 0.764 nan 8.210 nan 0.000 0.444 9 T N 3.750 118.293 114.554 -0.018 0.000 2.829 9 T HA 0.658 5.007 4.350 -0.001 0.000 0.282 9 T C -0.586 174.108 174.700 -0.011 0.000 0.990 9 T CA -0.627 61.448 62.100 -0.042 0.000 1.028 9 T CB 2.077 70.945 68.868 0.001 0.000 0.951 9 T HN 0.369 nan 8.240 nan 0.000 0.460 10 I N 2.418 122.962 120.570 -0.043 0.000 2.411 10 I HA 0.495 4.665 4.170 -0.001 0.000 0.284 10 I C -1.340 174.720 176.117 -0.094 0.000 1.012 10 I CA -0.554 60.708 61.300 -0.064 0.000 1.119 10 I CB 1.013 38.967 38.000 -0.076 0.000 1.261 10 I HN 0.697 nan 8.210 nan 0.000 0.448 11 D N 5.021 125.346 120.400 -0.125 0.000 2.414 11 D HA 0.892 5.532 4.640 -0.001 0.000 0.241 11 D C -0.245 175.716 176.300 -0.565 0.000 1.008 11 D CA -0.114 53.772 54.000 -0.190 0.000 1.001 11 D CB 2.221 43.021 40.800 -0.000 0.000 1.277 11 D HN 0.825 nan 8.370 nan 0.000 0.538 12 G N 0.063 108.480 108.800 -0.637 0.000 2.352 12 G HA2 0.223 4.182 3.960 -0.001 0.000 0.302 12 G HA3 0.223 4.182 3.960 -0.001 0.000 0.302 12 G C -3.225 171.440 174.900 -0.391 0.000 1.370 12 G CA -0.915 43.615 45.100 -0.949 0.000 0.918 12 G HN 0.230 nan 8.290 nan 0.000 0.610 13 P HA 0.401 nan 4.420 nan 0.000 0.274 13 P C 0.010 177.247 177.300 -0.105 0.000 1.260 13 P CA -0.264 62.771 63.100 -0.109 0.000 0.793 13 P CB 0.518 32.193 31.700 -0.042 0.000 1.048 14 S N -0.092 115.568 115.700 -0.066 0.000 2.505 14 S HA 0.450 4.919 4.470 -0.001 0.000 0.276 14 S C 1.086 175.662 174.600 -0.040 0.000 1.274 14 S CA 0.645 58.813 58.200 -0.054 0.000 1.053 14 S CB -0.427 62.749 63.200 -0.040 0.000 0.919 14 S HN 0.901 nan 8.310 nan 0.000 0.490 15 G N 1.772 110.547 108.800 -0.042 0.000 2.138 15 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.193 15 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.193 15 G C 0.516 175.396 174.900 -0.033 0.000 0.998 15 G CA 0.036 45.121 45.100 -0.025 0.000 0.668 15 G HN 0.931 nan 8.290 nan 0.000 0.516 16 A N -0.406 122.377 122.820 -0.061 0.000 2.169 16 A HA 0.644 4.964 4.320 -0.001 0.000 0.210 16 A C 2.178 179.722 177.584 -0.068 0.000 1.168 16 A CA 1.793 53.788 52.037 -0.071 0.000 0.813 16 A CB -0.009 18.921 19.000 -0.117 0.000 0.861 16 A HN 2.365 nan 8.150 nan 0.000 0.481 17 G N -0.287 108.474 108.800 -0.065 0.000 2.151 17 G HA2 -0.161 3.798 3.960 -0.001 0.000 0.156 17 G HA3 -0.161 3.798 3.960 -0.001 0.000 0.156 17 G C 0.588 175.450 174.900 -0.065 0.000 1.017 17 G CA 0.330 45.396 45.100 -0.056 0.000 0.686 17 G HN 0.388 nan 8.290 nan 0.000 0.503 18 K N 0.039 120.392 120.400 -0.079 0.000 2.288 18 K HA 0.081 4.401 4.320 -0.001 0.000 0.201 18 K C 2.605 179.168 176.600 -0.062 0.000 1.048 18 K CA 0.959 57.196 56.287 -0.083 0.000 0.956 18 K CB -0.022 32.416 32.500 -0.104 0.000 0.746 18 K HN 0.381 nan 8.250 nan 0.000 0.461 19 G N 1.289 110.060 108.800 -0.048 0.000 2.424 19 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.214 19 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.214 19 G C 1.676 176.560 174.900 -0.027 0.000 1.202 19 G CA 1.396 46.477 45.100 -0.032 0.000 0.793 19 G HN 0.393 nan 8.290 nan 0.000 0.534 20 T N -0.337 114.201 114.554 -0.027 0.000 2.867 20 T HA -0.039 4.311 4.350 -0.001 0.000 0.268 20 T C 2.363 177.044 174.700 -0.031 0.000 1.057 20 T CA 1.320 63.406 62.100 -0.024 0.000 1.136 20 T CB -0.245 68.609 68.868 -0.022 0.000 0.874 20 T HN 0.093 nan 8.240 nan 0.000 0.466 21 L N 1.195 122.394 121.223 -0.040 0.000 1.955 21 L HA -0.019 4.320 4.340 -0.001 0.000 0.213 21 L C 2.884 179.726 176.870 -0.046 0.000 1.072 21 L CA 1.985 56.797 54.840 -0.046 0.000 0.755 21 L CB -1.380 40.647 42.059 -0.054 0.000 0.888 21 L HN 0.494 nan 8.230 nan 0.000 0.432 22 C N 0.439 119.711 119.300 -0.047 0.000 2.398 22 C HA -0.227 4.232 4.460 -0.001 0.000 0.279 22 C C 2.929 177.899 174.990 -0.032 0.000 1.250 22 C CA 1.690 60.681 59.018 -0.045 0.000 1.786 22 C CB -1.235 26.474 27.740 -0.050 0.000 2.018 22 C HN 0.690 nan 8.230 nan 0.000 0.494 23 K N 0.124 120.510 120.400 -0.024 0.000 2.323 23 K HA 0.115 4.435 4.320 -0.001 0.000 0.197 23 K C 1.950 178.538 176.600 -0.021 0.000 1.043 23 K CA 1.194 57.475 56.287 -0.010 0.000 0.997 23 K CB -0.314 32.188 32.500 0.002 0.000 0.807 23 K HN 0.456 nan 8.250 nan 0.000 0.497 24 A N 1.310 124.110 122.820 -0.032 0.000 1.970 24 A HA 0.018 4.338 4.320 -0.001 0.000 0.216 24 A C 2.102 179.648 177.584 -0.063 0.000 1.170 24 A CA 0.823 52.836 52.037 -0.041 0.000 0.645 24 A CB -0.261 18.715 19.000 -0.040 0.000 0.816 24 A HN 0.298 nan 8.150 nan 0.000 0.447 25 M N -0.975 118.580 119.600 -0.074 0.000 2.334 25 M HA 0.022 4.501 4.480 -0.001 0.000 0.266 25 M C 2.249 178.464 176.300 -0.141 0.000 1.082 25 M CA 1.126 56.353 55.300 -0.121 0.000 1.141 25 M CB -0.126 32.403 32.600 -0.118 0.000 1.380 25 M HN 0.435 nan 8.290 nan 0.000 0.440 26 A N -0.245 122.535 122.820 -0.067 0.000 2.169 26 A HA -0.082 4.238 4.320 -0.001 0.000 0.212 26 A C 1.895 179.471 177.584 -0.014 0.000 1.153 26 A CA 0.984 53.012 52.037 -0.016 0.000 0.756 26 A CB -0.451 18.576 19.000 0.044 0.000 0.813 26 A HN 0.556 nan 8.150 nan 0.000 0.471 27 E N -0.319 119.861 120.200 -0.035 0.000 2.166 27 E HA 0.127 4.476 4.350 -0.001 0.000 0.192 27 E C 1.878 178.450 176.600 -0.047 0.000 0.967 27 E CA 0.729 57.115 56.400 -0.023 0.000 0.840 27 E CB -0.087 29.604 29.700 -0.015 0.000 0.795 27 E HN 0.432 nan 8.360 nan 0.000 0.470 28 A N 1.152 123.922 122.820 -0.084 0.000 1.903 28 A HA 0.080 4.400 4.320 -0.001 0.000 0.213 28 A C 2.103 179.596 177.584 -0.152 0.000 1.185 28 A CA 0.365 52.341 52.037 -0.100 0.000 0.628 28 A CB -0.350 18.587 19.000 -0.106 0.000 0.830 28 A HN 0.283 nan 8.150 nan 0.000 0.446 29 L N -1.706 119.361 121.223 -0.261 0.000 2.313 29 L HA -0.039 4.301 4.340 -0.001 0.000 0.214 29 L C 0.712 177.445 176.870 -0.227 0.000 1.119 29 L CA 0.818 55.387 54.840 -0.452 0.000 0.809 29 L CB -0.222 41.201 42.059 -1.059 0.000 0.933 29 L HN 0.535 nan 8.230 nan 0.000 0.449 30 Q N -1.641 118.118 119.800 -0.068 0.000 2.488 30 Q HA -0.201 4.139 4.340 -0.001 0.000 0.279 30 Q C -1.057 175.107 176.000 0.274 0.000 1.174 30 Q CA 0.243 56.097 55.803 0.084 0.000 0.888 30 Q CB -1.008 27.785 28.738 0.093 0.000 1.254 30 Q HN 0.367 nan 8.270 nan 0.000 0.475 31 W N -0.501 120.718 121.300 -0.135 0.000 2.703 31 W HA 0.481 5.140 4.660 -0.002 0.000 0.359 31 W C 0.963 177.354 176.519 -0.213 0.000 1.168 31 W CA -0.759 56.445 57.345 -0.236 0.000 1.177 31 W CB 0.061 29.439 29.460 -0.137 0.000 1.434 31 W HN 0.148 nan 8.180 nan 0.000 0.618 32 H N 0.209 119.419 119.070 0.234 0.000 2.544 32 H HA 0.575 5.130 4.556 -0.001 0.000 0.365 32 H C -0.368 175.049 175.328 0.149 0.000 1.268 32 H CA -0.626 55.517 56.048 0.158 0.000 1.400 32 H CB 0.871 30.710 29.762 0.128 0.000 1.538 32 H HN 0.266 nan 8.280 nan 0.000 0.597 33 L N 0.921 122.289 121.223 0.242 0.000 2.371 33 L HA 0.533 4.872 4.340 -0.001 0.000 0.262 33 L C -1.733 175.099 176.870 -0.063 0.000 1.006 33 L CA -0.979 53.910 54.840 0.081 0.000 0.818 33 L CB 1.855 43.942 42.059 0.048 0.000 1.354 33 L HN 0.547 nan 8.230 nan 0.000 0.415 34 L N 3.790 124.883 121.223 -0.217 0.000 2.457 34 L HA 0.397 4.737 4.340 -0.001 0.000 0.266 34 L C -1.538 175.066 176.870 -0.444 0.000 0.979 34 L CA -0.462 54.049 54.840 -0.548 0.000 0.857 34 L CB 1.510 43.276 42.059 -0.489 0.000 1.213 34 L HN 0.636 nan 8.230 nan 0.000 0.418 35 D N 2.080 122.153 120.400 -0.546 0.000 2.468 35 D HA 0.106 4.745 4.640 -0.001 0.000 0.218 35 D C 1.118 177.221 176.300 -0.329 0.000 1.155 35 D CA -0.014 53.800 54.000 -0.310 0.000 0.924 35 D CB 1.360 42.068 40.800 -0.154 0.000 1.029 35 D HN 0.557 nan 8.370 nan 0.000 0.515 36 S N 1.387 116.971 115.700 -0.193 0.000 2.527 36 S HA 0.037 4.506 4.470 -0.001 0.000 0.222 36 S C 1.934 176.637 174.600 0.171 0.000 0.985 36 S CA 0.434 58.607 58.200 -0.045 0.000 0.921 36 S CB 0.242 63.478 63.200 0.061 0.000 0.772 36 S HN 0.360 nan 8.310 nan 0.000 0.529 37 G N 1.270 110.125 108.800 0.092 0.000 2.448 37 G HA2 0.167 4.127 3.960 -0.001 0.000 0.218 37 G HA3 0.167 4.127 3.960 -0.001 0.000 0.218 37 G C 1.462 176.468 174.900 0.176 0.000 1.135 37 G CA 0.430 45.604 45.100 0.123 0.000 0.784 37 G HN 0.742 nan 8.290 nan 0.000 0.543 38 A N 0.004 122.928 122.820 0.174 0.000 2.206 38 A HA 0.346 4.665 4.320 -0.001 0.000 0.211 38 A C 2.115 179.875 177.584 0.294 0.000 1.158 38 A CA 0.358 52.548 52.037 0.254 0.000 0.761 38 A CB -0.161 19.094 19.000 0.425 0.000 0.801 38 A HN 0.394 nan 8.150 nan 0.000 0.473 39 I N -2.479 118.243 120.570 0.253 0.000 3.035 39 I HA -0.067 4.103 4.170 -0.001 0.000 0.271 39 I C 1.706 177.848 176.117 0.043 0.000 1.190 39 I CA 0.701 62.098 61.300 0.163 0.000 1.472 39 I CB -0.030 38.014 38.000 0.075 0.000 1.116 39 I HN 0.359 nan 8.210 nan 0.000 0.443 40 Y N 0.753 121.098 120.300 0.076 0.000 2.475 40 Y HA 0.007 4.556 4.550 -0.001 0.000 0.289 40 Y C 2.541 178.470 175.900 0.048 0.000 1.121 40 Y CA 0.703 58.840 58.100 0.062 0.000 1.257 40 Y CB -0.217 38.275 38.460 0.053 0.000 1.026 40 Y HN -0.041 nan 8.280 nan 0.000 0.555 41 R N -0.361 120.253 120.500 0.190 0.000 2.075 41 R HA -0.091 4.249 4.340 -0.001 0.000 0.226 41 R C 2.258 178.587 176.300 0.047 0.000 1.114 41 R CA 1.481 57.643 56.100 0.102 0.000 0.972 41 R CB -0.450 29.900 30.300 0.084 0.000 0.869 41 R HN 0.324 nan 8.270 nan 0.000 0.437 42 V N -0.563 119.379 119.914 0.047 0.000 2.427 42 V HA -0.148 3.972 4.120 -0.001 0.000 0.248 42 V C 2.084 178.174 176.094 -0.007 0.000 1.051 42 V CA 1.219 63.520 62.300 0.000 0.000 1.048 42 V CB -0.775 31.055 31.823 0.011 0.000 0.666 42 V HN 0.146 nan 8.190 nan 0.000 0.456 43 L N 2.095 123.326 121.223 0.013 0.000 1.971 43 L HA -0.090 4.249 4.340 -0.001 0.000 0.215 43 L C 2.688 179.562 176.870 0.007 0.000 1.072 43 L CA 2.697 57.541 54.840 0.006 0.000 0.758 43 L CB -1.439 40.612 42.059 -0.014 0.000 0.889 43 L HN 0.329 nan 8.230 nan 0.000 0.433 44 A N -0.766 122.066 122.820 0.020 0.000 1.917 44 A HA -0.248 4.072 4.320 -0.001 0.000 0.219 44 A C 2.290 179.848 177.584 -0.044 0.000 1.182 44 A CA 2.107 54.150 52.037 0.011 0.000 0.633 44 A CB -1.158 17.864 19.000 0.037 0.000 0.819 44 A HN 0.543 nan 8.150 nan 0.000 0.448 45 L N -0.375 120.793 121.223 -0.092 0.000 2.079 45 L HA -0.085 4.255 4.340 -0.001 0.000 0.210 45 L C 2.594 179.281 176.870 -0.306 0.000 1.081 45 L CA 2.199 56.897 54.840 -0.236 0.000 0.752 45 L CB -0.631 41.275 42.059 -0.256 0.000 0.896 45 L HN 0.342 nan 8.230 nan 0.000 0.433 46 A N -0.936 121.791 122.820 -0.154 0.000 2.014 46 A HA 0.127 4.447 4.320 -0.001 0.000 0.218 46 A C 2.266 179.863 177.584 0.021 0.000 1.163 46 A CA 1.079 53.054 52.037 -0.103 0.000 0.652 46 A CB -0.824 18.222 19.000 0.077 0.000 0.808 46 A HN 0.500 nan 8.150 nan 0.000 0.449 47 A N -1.077 121.756 122.820 0.023 0.000 2.235 47 A HA 0.377 4.697 4.320 -0.001 0.000 0.208 47 A C 1.816 179.437 177.584 0.061 0.000 1.172 47 A CA 0.640 52.712 52.037 0.059 0.000 0.786 47 A CB -0.292 18.719 19.000 0.020 0.000 0.804 47 A HN 0.454 nan 8.150 nan 0.000 0.479 48 L N -2.792 118.447 121.223 0.027 0.000 2.362 48 L HA 0.125 4.465 4.340 -0.001 0.000 0.204 48 L C 2.119 179.115 176.870 0.211 0.000 1.060 48 L CA 0.453 55.338 54.840 0.075 0.000 0.827 48 L CB -0.313 41.763 42.059 0.028 0.000 1.027 48 L HN 0.476 nan 8.230 nan 0.000 0.474 49 H N -1.462 117.589 119.070 -0.031 0.000 2.529 49 H HA -0.022 4.534 4.556 -0.000 0.000 0.277 49 H C 0.907 176.191 175.328 -0.072 0.000 0.999 49 H CA 0.639 56.636 56.048 -0.086 0.000 1.256 49 H CB 0.414 30.027 29.762 -0.249 0.000 1.402 49 H HN 0.442 nan 8.280 nan 0.000 0.566 50 H N -1.089 118.109 119.070 0.213 0.000 2.592 50 H HA 0.041 4.596 4.556 -0.001 0.000 0.279 50 H C -0.054 175.368 175.328 0.157 0.000 1.089 50 H CA -0.300 55.806 56.048 0.097 0.000 1.150 50 H CB 0.517 30.309 29.762 0.051 0.000 1.575 50 H HN 0.280 nan 8.280 nan 0.000 0.547 51 H N -1.450 117.694 119.070 0.124 0.000 3.010 51 H HA -0.145 4.410 4.556 -0.001 0.000 0.272 51 H C -0.345 175.014 175.328 0.052 0.000 1.151 51 H CA 0.450 56.541 56.048 0.071 0.000 1.159 51 H CB -2.208 27.587 29.762 0.056 0.000 1.295 51 H HN 0.117 nan 8.280 nan 0.000 0.344 52 V N 1.404 121.422 119.914 0.174 0.000 2.439 52 V HA 0.007 4.126 4.120 -0.001 0.000 0.271 52 V C 1.114 177.227 176.094 0.031 0.000 1.040 52 V CA -0.417 61.931 62.300 0.079 0.000 1.002 52 V CB 1.034 32.892 31.823 0.058 0.000 1.000 52 V HN 0.291 nan 8.190 nan 0.000 0.477 53 D N 4.210 124.616 120.400 0.010 0.000 2.455 53 D HA -0.072 4.568 4.640 -0.001 0.000 0.265 53 D C 0.929 177.201 176.300 -0.047 0.000 1.284 53 D CA 0.508 54.502 54.000 -0.009 0.000 0.944 53 D CB 1.355 42.150 40.800 -0.008 0.000 1.121 53 D HN 0.363 nan 8.370 nan 0.000 0.525 54 V N 4.243 124.143 119.914 -0.024 0.000 2.867 54 V HA -0.158 3.962 4.120 -0.001 0.000 0.260 54 V C 1.788 177.847 176.094 -0.058 0.000 1.099 54 V CA 2.122 64.398 62.300 -0.039 0.000 1.122 54 V CB -0.286 31.553 31.823 0.026 0.000 0.708 54 V HN 0.661 nan 8.190 nan 0.000 0.490 55 A N -0.752 122.076 122.820 0.013 0.000 2.337 55 A HA 0.335 4.655 4.320 -0.001 0.000 0.227 55 A C 1.159 178.787 177.584 0.073 0.000 1.259 55 A CA 0.741 52.871 52.037 0.155 0.000 0.870 55 A CB -0.194 18.884 19.000 0.131 0.000 0.927 55 A HN 0.501 nan 8.150 nan 0.000 0.497 56 S N -0.350 115.237 115.700 -0.189 0.000 2.594 56 S HA 0.312 4.782 4.470 -0.001 0.000 0.322 56 S C 0.690 175.025 174.600 -0.442 0.000 1.085 56 S CA -0.340 57.746 58.200 -0.191 0.000 1.116 56 S CB 1.030 64.161 63.200 -0.115 0.000 0.979 56 S HN 0.513 nan 8.310 nan 0.000 0.465 57 E N 3.758 123.779 120.200 -0.298 0.000 2.051 57 E HA -0.188 4.162 4.350 -0.001 0.000 0.192 57 E C 0.770 177.284 176.600 -0.143 0.000 0.991 57 E CA 2.084 58.336 56.400 -0.247 0.000 0.799 57 E CB -0.100 29.749 29.700 0.247 0.000 0.748 57 E HN 0.826 nan 8.360 nan 0.000 0.449 58 D N -0.593 119.766 120.400 -0.068 0.000 2.263 58 D HA -0.102 4.537 4.640 -0.001 0.000 0.208 58 D C 1.492 177.741 176.300 -0.085 0.000 0.971 58 D CA 1.257 55.225 54.000 -0.052 0.000 0.867 58 D CB 0.076 40.861 40.800 -0.025 0.000 0.929 58 D HN 0.340 nan 8.370 nan 0.000 0.492 59 A N -0.441 122.307 122.820 -0.120 0.000 2.014 59 A HA 0.129 4.449 4.320 -0.001 0.000 0.210 59 A C 1.958 179.457 177.584 -0.142 0.000 1.188 59 A CA 0.091 52.059 52.037 -0.116 0.000 0.731 59 A CB -0.242 18.701 19.000 -0.096 0.000 0.858 59 A HN 0.125 nan 8.150 nan 0.000 0.464 60 L N -0.509 120.587 121.223 -0.212 0.000 2.093 60 L HA -0.117 4.223 4.340 -0.001 0.000 0.208 60 L C 2.456 179.246 176.870 -0.135 0.000 1.085 60 L CA 0.720 55.435 54.840 -0.209 0.000 0.755 60 L CB -0.562 41.267 42.059 -0.384 0.000 0.904 60 L HN 0.212 nan 8.230 nan 0.000 0.435 61 V N 0.688 120.529 119.914 -0.121 0.000 2.252 61 V HA -0.210 3.910 4.120 -0.001 0.000 0.249 61 V C -0.100 175.950 176.094 -0.072 0.000 1.056 61 V CA 2.386 64.647 62.300 -0.065 0.000 1.022 61 V CB -1.507 30.290 31.823 -0.043 0.000 0.641 61 V HN 0.355 nan 8.190 nan 0.000 0.445 62 P HA -0.148 nan 4.420 nan 0.000 0.215 62 P C 1.907 179.080 177.300 -0.211 0.000 1.153 62 P CA 1.286 64.261 63.100 -0.207 0.000 0.853 62 P CB -0.123 31.425 31.700 -0.252 0.000 0.788 63 L N -0.216 120.925 121.223 -0.136 0.000 2.046 63 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 63 L C 2.384 179.252 176.870 -0.003 0.000 1.077 63 L CA 1.991 56.792 54.840 -0.066 0.000 0.747 63 L CB -1.549 40.487 42.059 -0.039 0.000 0.896 63 L HN -0.102 nan 8.230 nan 0.000 0.432 64 A N -1.210 121.599 122.820 -0.018 0.000 1.898 64 A HA -0.176 4.143 4.320 -0.001 0.000 0.216 64 A C 2.397 179.998 177.584 0.029 0.000 1.181 64 A CA 1.803 53.835 52.037 -0.008 0.000 0.620 64 A CB -0.949 18.034 19.000 -0.028 0.000 0.819 64 A HN 0.609 nan 8.150 nan 0.000 0.442 65 S N -1.748 113.989 115.700 0.062 0.000 2.527 65 S HA -0.046 4.423 4.470 -0.001 0.000 0.222 65 S C 1.428 176.154 174.600 0.210 0.000 0.985 65 S CA 1.107 59.378 58.200 0.117 0.000 0.921 65 S CB -0.439 62.839 63.200 0.130 0.000 0.772 65 S HN 0.632 nan 8.310 nan 0.000 0.529 66 H N 0.324 119.383 119.070 -0.019 0.000 2.740 66 H HA 0.455 5.010 4.556 -0.001 0.000 0.265 66 H C 0.452 175.777 175.328 -0.006 0.000 0.978 66 H CA -0.794 55.243 56.048 -0.018 0.000 1.198 66 H CB -0.073 29.671 29.762 -0.030 0.000 1.467 66 H HN 0.260 nan 8.280 nan 0.000 0.511 67 L N 2.037 123.332 121.223 0.120 0.000 2.747 67 L HA -0.130 4.210 4.340 -0.001 0.000 0.286 67 L C 0.276 177.187 176.870 0.067 0.000 1.216 67 L CA 0.686 55.576 54.840 0.083 0.000 0.930 67 L CB 0.213 42.306 42.059 0.057 0.000 1.216 67 L HN 0.247 nan 8.230 nan 0.000 0.486 68 D N 4.286 124.727 120.400 0.068 0.000 2.943 68 D HA 0.200 4.839 4.640 -0.001 0.000 0.249 68 D C -0.186 176.140 176.300 0.044 0.000 1.231 68 D CA -0.165 53.864 54.000 0.048 0.000 0.979 68 D CB 0.175 41.004 40.800 0.048 0.000 1.053 68 D HN 0.086 nan 8.370 nan 0.000 0.504 69 V N 1.321 121.273 119.914 0.063 0.000 2.973 69 V HA 0.596 4.716 4.120 -0.001 0.000 0.314 69 V C 0.501 176.645 176.094 0.084 0.000 1.066 69 V CA -0.740 61.598 62.300 0.063 0.000 1.021 69 V CB 2.078 33.989 31.823 0.147 0.000 1.076 69 V HN 0.278 nan 8.190 nan 0.000 0.462 70 R N 0.896 121.406 120.500 0.016 0.000 2.663 70 R HA 0.551 4.890 4.340 -0.001 0.000 0.267 70 R C -2.494 173.761 176.300 -0.076 0.000 1.038 70 R CA -0.534 55.612 56.100 0.077 0.000 0.886 70 R CB 1.828 32.136 30.300 0.014 0.000 1.249 70 R HN 0.524 nan 8.270 nan 0.000 0.463 71 F N 2.570 122.600 119.950 0.134 0.000 2.557 71 F HA 0.289 4.816 4.527 -0.000 0.000 0.316 71 F C 0.167 176.035 175.800 0.112 0.000 1.141 71 F CA -0.748 57.345 58.000 0.154 0.000 0.922 71 F CB 2.148 41.314 39.000 0.277 0.000 1.194 71 F HN 0.276 nan 8.300 nan 0.000 0.443 72 V N 0.388 120.430 119.914 0.213 0.000 2.843 72 V HA 0.169 4.288 4.120 -0.001 0.000 0.305 72 V C 0.870 177.073 176.094 0.182 0.000 1.065 72 V CA -0.182 62.208 62.300 0.150 0.000 1.116 72 V CB 0.936 32.817 31.823 0.098 0.000 0.968 72 V HN 0.859 nan 8.190 nan 0.000 0.487 73 S N 2.007 117.791 115.700 0.140 0.000 2.537 73 S HA -0.015 4.454 4.470 -0.001 0.000 0.240 73 S C 0.986 175.661 174.600 0.126 0.000 0.981 73 S CA 0.926 59.211 58.200 0.142 0.000 0.948 73 S CB -0.788 62.480 63.200 0.113 0.000 0.759 73 S HN 1.265 nan 8.310 nan 0.000 0.531 74 T N 1.414 116.036 114.554 0.112 0.000 14.213 74 T HA -0.238 4.111 4.350 -0.001 0.000 0.420 74 T C 0.303 175.045 174.700 0.069 0.000 1.440 74 T CA 0.654 62.809 62.100 0.092 0.000 2.335 74 T CB -0.954 67.973 68.868 0.098 0.000 2.754 74 T HN 0.464 nan 8.240 nan 0.000 0.199 75 N N 0.206 118.943 118.700 0.061 0.000 2.565 75 N HA 0.138 4.877 4.740 -0.001 0.000 0.236 75 N C 0.705 176.238 175.510 0.039 0.000 1.542 75 N CA 1.067 54.145 53.050 0.047 0.000 2.933 75 N CB -0.479 38.032 38.487 0.040 0.000 1.489 75 N HN 1.302 nan 8.380 nan 0.000 1.057 76 G N -0.162 108.662 108.800 0.042 0.000 3.990 76 G HA2 -0.026 3.933 3.960 -0.001 0.000 0.213 76 G HA3 -0.026 3.933 3.960 -0.001 0.000 0.213 76 G C -0.464 174.457 174.900 0.035 0.000 0.849 76 G CA -0.099 45.020 45.100 0.033 0.000 0.857 76 G HN 0.143 nan 8.290 nan 0.000 0.484 77 N N -0.296 118.430 118.700 0.043 0.000 2.647 77 N HA 0.639 5.378 4.740 -0.001 0.000 0.266 77 N C -1.761 173.788 175.510 0.065 0.000 1.373 77 N CA -0.543 52.534 53.050 0.046 0.000 0.807 77 N CB 2.333 40.842 38.487 0.037 0.000 1.513 77 N HN 0.161 nan 8.380 nan 0.000 0.505 78 L N 0.210 121.477 121.223 0.073 0.000 2.352 78 L HA 0.513 4.853 4.340 -0.001 0.000 0.269 78 L C -0.190 176.726 176.870 0.077 0.000 1.034 78 L CA -0.172 54.734 54.840 0.109 0.000 0.806 78 L CB 1.004 43.150 42.059 0.144 0.000 1.244 78 L HN 0.594 nan 8.230 nan 0.000 0.447 79 E N 2.059 122.304 120.200 0.075 0.000 2.260 79 E HA 0.453 4.802 4.350 -0.001 0.000 0.266 79 E C -1.830 174.692 176.600 -0.130 0.000 0.887 79 E CA -0.611 55.786 56.400 -0.005 0.000 0.777 79 E CB 1.890 31.592 29.700 0.004 0.000 1.205 79 E HN 0.453 nan 8.360 nan 0.000 0.414 80 V N 6.324 126.124 119.914 -0.190 0.000 2.311 80 V HA 0.384 4.503 4.120 -0.001 0.000 0.275 80 V C 0.002 175.932 176.094 -0.273 0.000 1.022 80 V CA -0.453 61.601 62.300 -0.409 0.000 0.830 80 V CB 0.592 32.238 31.823 -0.294 0.000 1.012 80 V HN 0.575 nan 8.190 nan 0.000 0.452 81 I N 6.023 126.418 120.570 -0.292 0.000 2.328 81 I HA 0.350 4.519 4.170 -0.001 0.000 0.287 81 I C -0.459 175.585 176.117 -0.121 0.000 1.012 81 I CA -0.635 60.575 61.300 -0.152 0.000 1.195 81 I CB 1.669 39.610 38.000 -0.098 0.000 1.350 81 I HN 0.433 nan 8.210 nan 0.000 0.464 82 L N 6.965 128.142 121.223 -0.076 0.000 2.261 82 L HA 0.323 4.663 4.340 -0.001 0.000 0.289 82 L C 0.773 177.642 176.870 -0.001 0.000 1.059 82 L CA 0.351 55.169 54.840 -0.037 0.000 0.816 82 L CB -0.063 41.973 42.059 -0.037 0.000 1.191 82 L HN 0.676 nan 8.230 nan 0.000 0.431 83 E N 3.923 124.132 120.200 0.015 0.000 2.735 83 E HA -0.294 4.056 4.350 -0.001 0.000 0.261 83 E C 0.935 177.547 176.600 0.019 0.000 1.137 83 E CA 0.783 57.203 56.400 0.032 0.000 0.754 83 E CB -1.324 28.417 29.700 0.067 0.000 1.352 83 E HN 1.227 nan 8.360 nan 0.000 0.430 84 G N -0.545 108.257 108.800 0.003 0.000 2.367 84 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.181 84 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.181 84 G C -0.121 174.777 174.900 -0.003 0.000 1.000 84 G CA -0.027 45.074 45.100 0.001 0.000 0.693 84 G HN 0.202 nan 8.290 nan 0.000 0.480 85 E N 0.565 120.761 120.200 -0.006 0.000 2.314 85 E HA 0.378 4.728 4.350 -0.001 0.000 0.272 85 E C -1.587 175.000 176.600 -0.022 0.000 0.884 85 E CA -0.970 55.425 56.400 -0.008 0.000 0.753 85 E CB 2.086 31.789 29.700 0.005 0.000 1.213 85 E HN 0.092 nan 8.360 nan 0.000 0.432 86 D N 1.917 122.303 120.400 -0.023 0.000 2.487 86 D HA -0.016 4.623 4.640 -0.001 0.000 0.243 86 D C 0.474 176.759 176.300 -0.025 0.000 1.154 86 D CA 0.260 54.239 54.000 -0.034 0.000 0.876 86 D CB 1.171 41.959 40.800 -0.020 0.000 1.161 86 D HN 0.286 nan 8.370 nan 0.000 0.478 87 V N 0.823 120.710 119.914 -0.044 0.000 3.432 87 V HA 0.128 4.248 4.120 -0.001 0.000 0.298 87 V C 1.887 177.962 176.094 -0.031 0.000 1.464 87 V CA -0.124 62.157 62.300 -0.031 0.000 1.046 87 V CB -0.018 31.775 31.823 -0.050 0.000 0.887 87 V HN 0.374 nan 8.190 nan 0.000 0.441 88 S N 2.066 117.745 115.700 -0.036 0.000 2.428 88 S HA -0.146 4.323 4.470 -0.001 0.000 0.240 88 S C 1.872 176.466 174.600 -0.010 0.000 1.036 88 S CA 2.273 60.459 58.200 -0.024 0.000 1.009 88 S CB -0.405 62.785 63.200 -0.017 0.000 0.803 88 S HN 0.885 nan 8.310 nan 0.000 0.486 89 G N 0.013 108.810 108.800 -0.004 0.000 2.510 89 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.212 89 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.212 89 G C 1.151 176.049 174.900 -0.003 0.000 1.151 89 G CA 0.182 45.282 45.100 0.000 0.000 0.817 89 G HN 0.502 nan 8.290 nan 0.000 0.534 90 E N 0.500 120.701 120.200 0.002 0.000 2.150 90 E HA -0.054 4.296 4.350 -0.001 0.000 0.193 90 E C 2.421 179.009 176.600 -0.019 0.000 0.985 90 E CA 0.687 57.089 56.400 0.003 0.000 0.814 90 E CB -0.141 29.569 29.700 0.017 0.000 0.752 90 E HN 0.638 nan 8.360 nan 0.000 0.466 91 I N -2.065 118.490 120.570 -0.025 0.000 3.444 91 I HA 0.040 4.209 4.170 -0.001 0.000 0.287 91 I C 1.029 177.137 176.117 -0.015 0.000 1.302 91 I CA 0.492 61.779 61.300 -0.023 0.000 1.368 91 I CB 0.087 38.077 38.000 -0.016 0.000 1.048 91 I HN -0.135 nan 8.210 nan 0.000 0.487 92 R N 1.381 121.867 120.500 -0.024 0.000 2.509 92 R HA 0.207 4.547 4.340 -0.001 0.000 0.300 92 R C 0.854 177.117 176.300 -0.061 0.000 0.985 92 R CA 0.253 56.330 56.100 -0.039 0.000 1.092 92 R CB -0.442 29.830 30.300 -0.047 0.000 1.237 92 R HN 0.544 nan 8.270 nan 0.000 0.546 93 T N -2.699 111.829 114.554 -0.043 0.000 2.810 93 T HA 0.079 4.429 4.350 -0.001 0.000 0.277 93 T C 1.289 175.972 174.700 -0.028 0.000 0.973 93 T CA -0.393 61.681 62.100 -0.042 0.000 0.949 93 T CB 1.352 70.217 68.868 -0.005 0.000 1.075 93 T HN -0.011 nan 8.240 nan 0.000 0.537 94 Q N 0.209 120.001 119.800 -0.014 0.000 2.046 94 Q HA -0.084 4.256 4.340 -0.001 0.000 0.200 94 Q C 2.270 178.273 176.000 0.005 0.000 0.975 94 Q CA 2.547 58.349 55.803 -0.003 0.000 0.836 94 Q CB -0.449 28.298 28.738 0.015 0.000 0.896 94 Q HN 0.947 nan 8.270 nan 0.000 0.428 95 E N -1.315 118.893 120.200 0.012 0.000 2.160 95 E HA -0.162 4.188 4.350 -0.001 0.000 0.195 95 E C 1.728 178.333 176.600 0.008 0.000 0.991 95 E CA 1.608 58.017 56.400 0.014 0.000 0.810 95 E CB -0.291 29.421 29.700 0.021 0.000 0.742 95 E HN 0.195 nan 8.360 nan 0.000 0.466 96 V N 1.632 121.547 119.914 0.000 0.000 2.300 96 V HA -0.098 4.022 4.120 -0.001 0.000 0.241 96 V C 2.571 178.671 176.094 0.010 0.000 1.034 96 V CA 1.511 63.809 62.300 -0.004 0.000 1.021 96 V CB -0.807 31.005 31.823 -0.018 0.000 0.662 96 V HN 0.456 nan 8.190 nan 0.000 0.458 97 A N 0.155 122.978 122.820 0.004 0.000 2.032 97 A HA -0.283 4.036 4.320 -0.001 0.000 0.221 97 A C 1.965 179.557 177.584 0.013 0.000 1.165 97 A CA 2.371 54.412 52.037 0.007 0.000 0.645 97 A CB -0.930 18.066 19.000 -0.008 0.000 0.807 97 A HN 0.716 nan 8.150 nan 0.000 0.453 98 N N -0.150 118.558 118.700 0.012 0.000 2.054 98 N HA -0.044 4.695 4.740 -0.001 0.000 0.193 98 N C 2.053 177.584 175.510 0.036 0.000 1.066 98 N CA 1.124 54.185 53.050 0.019 0.000 0.853 98 N CB -0.326 38.172 38.487 0.017 0.000 1.048 98 N HN 0.400 nan 8.380 nan 0.000 0.431 99 A N 1.057 123.900 122.820 0.038 0.000 2.054 99 A HA -0.256 4.063 4.320 -0.001 0.000 0.223 99 A C 2.212 179.845 177.584 0.083 0.000 1.169 99 A CA 2.103 54.175 52.037 0.057 0.000 0.655 99 A CB -1.107 17.916 19.000 0.039 0.000 0.812 99 A HN 0.484 nan 8.150 nan 0.000 0.462 100 A N 0.049 122.913 122.820 0.074 0.000 1.883 100 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 100 A C 2.391 180.046 177.584 0.118 0.000 1.186 100 A CA 2.415 54.517 52.037 0.109 0.000 0.624 100 A CB -0.889 18.163 19.000 0.087 0.000 0.822 100 A HN 1.223 nan 8.150 nan 0.000 0.444 101 S N -1.506 114.235 115.700 0.068 0.000 2.593 101 S HA 0.068 4.538 4.470 -0.001 0.000 0.217 101 S C 1.399 176.040 174.600 0.069 0.000 0.966 101 S CA 0.670 58.896 58.200 0.043 0.000 0.914 101 S CB 0.020 63.222 63.200 0.004 0.000 0.776 101 S HN 0.654 nan 8.310 nan 0.000 0.523 102 Q N 0.223 120.090 119.800 0.112 0.000 2.280 102 Q HA 0.304 4.643 4.340 -0.001 0.000 0.201 102 Q C 0.722 176.918 176.000 0.327 0.000 0.890 102 Q CA 0.121 56.019 55.803 0.158 0.000 0.947 102 Q CB 0.295 29.111 28.738 0.131 0.000 1.081 102 Q HN 0.495 nan 8.270 nan 0.000 0.502 103 V N -1.198 118.902 119.914 0.309 0.000 3.102 103 V HA 0.136 4.256 4.120 -0.001 0.000 0.225 103 V C 1.785 178.151 176.094 0.453 0.000 1.301 103 V CA 1.003 63.561 62.300 0.430 0.000 1.308 103 V CB 0.140 32.114 31.823 0.253 0.000 1.129 103 V HN 0.317 nan 8.190 nan 0.000 0.502 104 A N 0.593 123.614 122.820 0.336 0.000 2.032 104 A HA -0.164 4.156 4.320 -0.001 0.000 0.221 104 A C 2.206 179.899 177.584 0.180 0.000 1.165 104 A CA 2.226 54.446 52.037 0.305 0.000 0.645 104 A CB -0.602 18.392 19.000 -0.011 0.000 0.807 104 A HN 0.662 nan 8.150 nan 0.000 0.453 105 A N -1.149 121.735 122.820 0.107 0.000 2.067 105 A HA 0.153 4.472 4.320 -0.001 0.000 0.219 105 A C 0.596 178.108 177.584 -0.120 0.000 1.158 105 A CA 0.242 52.241 52.037 -0.063 0.000 0.661 105 A CB -0.506 18.372 19.000 -0.203 0.000 0.801 105 A HN 0.385 nan 8.150 nan 0.000 0.452 106 F N 0.203 120.192 119.950 0.066 0.000 2.462 106 F HA 0.254 4.781 4.527 0.000 0.000 0.360 106 F C -1.325 174.512 175.800 0.061 0.000 1.134 106 F CA -1.853 56.181 58.000 0.055 0.000 1.148 106 F CB 0.609 39.641 39.000 0.052 0.000 1.147 106 F HN 0.067 nan 8.300 nan 0.000 0.550 107 P HA -0.238 nan 4.420 nan 0.000 0.215 107 P C 1.409 178.788 177.300 0.130 0.000 1.163 107 P CA 2.060 65.228 63.100 0.113 0.000 0.894 107 P CB 0.134 31.876 31.700 0.071 0.000 0.791 108 R N -0.899 119.688 120.500 0.145 0.000 2.193 108 R HA -0.051 4.289 4.340 -0.001 0.000 0.229 108 R C 1.953 178.313 176.300 0.100 0.000 1.110 108 R CA 0.853 57.017 56.100 0.107 0.000 0.988 108 R CB -0.815 29.543 30.300 0.096 0.000 0.871 108 R HN 0.161 nan 8.270 nan 0.000 0.458 109 V N 0.479 120.483 119.914 0.150 0.000 2.649 109 V HA -0.105 4.014 4.120 -0.001 0.000 0.248 109 V C 2.070 178.231 176.094 0.111 0.000 1.054 109 V CA 1.307 63.676 62.300 0.115 0.000 1.073 109 V CB -0.312 31.609 31.823 0.163 0.000 0.699 109 V HN 0.260 nan 8.190 nan 0.000 0.463 110 R N 0.266 120.864 120.500 0.164 0.000 2.115 110 R HA -0.114 4.225 4.340 -0.001 0.000 0.226 110 R C 2.129 178.491 176.300 0.102 0.000 1.100 110 R CA 1.359 57.568 56.100 0.182 0.000 0.980 110 R CB -0.141 30.283 30.300 0.207 0.000 0.875 110 R HN 0.625 nan 8.270 nan 0.000 0.445 111 E N 0.846 121.092 120.200 0.078 0.000 2.112 111 E HA -0.042 4.308 4.350 -0.001 0.000 0.190 111 E C 1.942 178.560 176.600 0.030 0.000 0.979 111 E CA 0.867 57.296 56.400 0.048 0.000 0.814 111 E CB -0.028 29.699 29.700 0.045 0.000 0.762 111 E HN 0.288 nan 8.360 nan 0.000 0.460 112 A N 1.020 123.857 122.820 0.030 0.000 2.067 112 A HA -0.070 4.250 4.320 -0.001 0.000 0.219 112 A C 1.994 179.580 177.584 0.004 0.000 1.158 112 A CA 0.846 52.895 52.037 0.020 0.000 0.661 112 A CB -0.315 18.696 19.000 0.018 0.000 0.801 112 A HN 0.146 nan 8.150 nan 0.000 0.452 113 L N -0.781 120.432 121.223 -0.016 0.000 2.567 113 L HA 0.137 4.477 4.340 -0.001 0.000 0.225 113 L C 1.919 178.778 176.870 -0.019 0.000 1.119 113 L CA -0.073 54.733 54.840 -0.056 0.000 0.871 113 L CB -0.167 41.772 42.059 -0.200 0.000 1.036 113 L HN 0.329 nan 8.230 nan 0.000 0.459 114 L N -0.126 121.098 121.223 0.003 0.000 2.131 114 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 114 L C 2.744 179.603 176.870 -0.019 0.000 1.092 114 L CA 1.067 55.907 54.840 -0.001 0.000 0.759 114 L CB -0.331 41.725 42.059 -0.004 0.000 0.903 114 L HN 0.272 nan 8.230 nan 0.000 0.435 115 R N 0.297 120.791 120.500 -0.011 0.000 2.093 115 R HA -0.102 4.238 4.340 -0.001 0.000 0.224 115 R C 2.337 178.639 176.300 0.002 0.000 1.101 115 R CA 1.198 57.287 56.100 -0.017 0.000 0.979 115 R CB -0.236 30.054 30.300 -0.016 0.000 0.877 115 R HN 0.126 nan 8.270 nan 0.000 0.441 116 R N 0.001 120.519 120.500 0.030 0.000 2.066 116 R HA -0.112 4.227 4.340 -0.001 0.000 0.232 116 R C 2.106 178.518 176.300 0.187 0.000 1.131 116 R CA 1.879 58.021 56.100 0.070 0.000 0.955 116 R CB -0.071 30.282 30.300 0.089 0.000 0.851 116 R HN 0.347 nan 8.270 nan 0.000 0.432 117 Q N -0.066 119.860 119.800 0.210 0.000 2.002 117 Q HA -0.199 4.141 4.340 -0.001 0.000 0.204 117 Q C 2.161 178.378 176.000 0.361 0.000 0.988 117 Q CA 1.892 57.893 55.803 0.330 0.000 0.843 117 Q CB -0.235 28.601 28.738 0.163 0.000 0.908 117 Q HN 0.275 nan 8.270 nan 0.000 0.420 118 R N 0.422 120.976 120.500 0.090 0.000 2.200 118 R HA -0.112 4.228 4.340 -0.001 0.000 0.234 118 R C 2.103 178.452 176.300 0.082 0.000 1.127 118 R CA 0.945 57.018 56.100 -0.045 0.000 0.989 118 R CB -0.346 29.812 30.300 -0.236 0.000 0.869 118 R HN 0.267 nan 8.270 nan 0.000 0.459 119 A N -0.101 122.759 122.820 0.067 0.000 2.121 119 A HA -0.089 4.230 4.320 -0.001 0.000 0.218 119 A C 1.465 179.006 177.584 -0.071 0.000 1.154 119 A CA 0.768 52.781 52.037 -0.040 0.000 0.679 119 A CB -0.418 18.508 19.000 -0.122 0.000 0.795 119 A HN 0.245 nan 8.150 nan 0.000 0.458 120 F N -0.066 119.903 119.950 0.032 0.000 2.699 120 F HA 0.055 4.582 4.527 -0.001 0.000 0.298 120 F C 1.420 177.227 175.800 0.012 0.000 1.154 120 F CA 0.574 58.577 58.000 0.004 0.000 1.457 120 F CB 0.083 39.100 39.000 0.027 0.000 1.106 120 F HN 0.054 nan 8.300 nan 0.000 0.585 121 R N 1.667 122.307 120.500 0.233 0.000 2.221 121 R HA 0.249 4.588 4.340 -0.001 0.000 0.327 121 R C -0.395 175.924 176.300 0.032 0.000 1.033 121 R CA 0.140 56.352 56.100 0.188 0.000 0.887 121 R CB 0.596 31.101 30.300 0.342 0.000 1.057 121 R HN 0.215 nan 8.270 nan 0.000 0.455 122 E N 4.117 124.318 120.200 0.002 0.000 2.445 122 E HA 0.220 4.570 4.350 -0.001 0.000 0.279 122 E C -1.038 175.635 176.600 0.122 0.000 1.018 122 E CA -0.775 55.619 56.400 -0.010 0.000 0.816 122 E CB 1.468 31.057 29.700 -0.185 0.000 1.356 122 E HN 0.437 nan 8.360 nan 0.000 0.462 123 L N 2.673 123.931 121.223 0.057 0.000 2.452 123 L HA 0.222 4.561 4.340 -0.001 0.000 0.267 123 L C -1.306 175.551 176.870 -0.022 0.000 1.188 123 L CA -1.152 53.651 54.840 -0.062 0.000 0.821 123 L CB 0.533 42.553 42.059 -0.064 0.000 1.102 123 L HN 0.535 nan 8.230 nan 0.000 0.470 124 P HA 0.011 nan 4.420 nan 0.000 0.230 124 P C 0.423 177.085 177.300 -1.063 0.000 1.158 124 P CA 0.862 63.666 63.100 -0.493 0.000 0.769 124 P CB 0.589 32.083 31.700 -0.342 0.000 0.807 125 G N -0.881 107.257 108.800 -1.104 0.000 2.323 125 G HA2 0.411 4.370 3.960 -0.001 0.000 0.291 125 G HA3 0.411 4.370 3.960 -0.001 0.000 0.291 125 G C -2.620 172.023 174.900 -0.430 0.000 1.278 125 G CA -0.473 43.844 45.100 -1.305 0.000 0.860 125 G HN 0.176 nan 8.290 nan 0.000 0.504 126 L N 0.366 121.512 121.223 -0.128 0.000 2.614 126 L HA 0.522 4.862 4.340 -0.001 0.000 0.264 126 L C -1.428 175.541 176.870 0.165 0.000 0.940 126 L CA -0.677 54.246 54.840 0.139 0.000 0.903 126 L CB 1.576 43.668 42.059 0.056 0.000 1.306 126 L HN 0.521 nan 8.230 nan 0.000 0.410 127 I N 4.573 125.249 120.570 0.175 0.000 2.287 127 I HA 0.409 4.579 4.170 -0.001 0.000 0.290 127 I C 0.772 176.847 176.117 -0.070 0.000 1.069 127 I CA -0.285 61.053 61.300 0.063 0.000 1.237 127 I CB 0.956 38.992 38.000 0.060 0.000 1.418 127 I HN 0.640 nan 8.210 nan 0.000 0.481 128 A N 5.581 128.297 122.820 -0.172 0.000 2.306 128 A HA 0.624 4.944 4.320 -0.001 0.000 0.314 128 A C -0.395 177.109 177.584 -0.132 0.000 1.164 128 A CA -0.455 51.452 52.037 -0.217 0.000 0.822 128 A CB 1.064 19.811 19.000 -0.422 0.000 1.130 128 A HN 0.617 nan 8.150 nan 0.000 0.496 129 D N 0.184 120.515 120.400 -0.116 0.000 2.433 129 D HA 0.725 5.365 4.640 -0.001 0.000 0.236 129 D C 0.292 176.555 176.300 -0.063 0.000 1.026 129 D CA 0.767 54.712 54.000 -0.091 0.000 0.884 129 D CB 2.007 42.745 40.800 -0.103 0.000 1.384 129 D HN 1.128 nan 8.370 nan 0.000 0.477 130 G N 2.251 111.012 108.800 -0.064 0.000 2.366 130 G HA2 -0.008 3.952 3.960 -0.001 0.000 0.190 130 G HA3 -0.008 3.952 3.960 -0.001 0.000 0.190 130 G C 0.033 174.891 174.900 -0.070 0.000 1.299 130 G CA -0.304 44.765 45.100 -0.052 0.000 1.056 130 G HN 0.397 nan 8.290 nan 0.000 0.468 131 R N 0.003 120.472 120.500 -0.052 0.000 2.320 131 R HA 0.205 4.545 4.340 -0.001 0.000 0.193 131 R C 0.962 177.284 176.300 0.037 0.000 0.885 131 R CA 1.397 57.478 56.100 -0.031 0.000 1.085 131 R CB 0.189 30.450 30.300 -0.065 0.000 1.253 131 R HN 0.633 nan 8.270 nan 0.000 0.636 132 D N -0.060 120.365 120.400 0.043 0.000 2.440 132 D HA 0.044 4.683 4.640 -0.001 0.000 0.216 132 D C 1.388 177.762 176.300 0.124 0.000 1.150 132 D CA -0.050 53.998 54.000 0.081 0.000 0.832 132 D CB 0.263 41.103 40.800 0.066 0.000 0.992 132 D HN -0.149 nan 8.370 nan 0.000 0.502 133 M N 0.962 120.646 119.600 0.139 0.000 2.108 133 M HA 0.016 4.496 4.480 -0.001 0.000 0.261 133 M C 2.076 178.527 176.300 0.252 0.000 1.066 133 M CA 1.736 57.172 55.300 0.227 0.000 1.107 133 M CB -1.430 31.258 32.600 0.147 0.000 1.356 133 M HN 0.283 nan 8.290 nan 0.000 0.406 134 G N -0.990 107.910 108.800 0.167 0.000 3.042 134 G HA2 0.048 4.007 3.960 -0.001 0.000 0.212 134 G HA3 0.048 4.007 3.960 -0.001 0.000 0.212 134 G C 1.231 176.215 174.900 0.140 0.000 1.166 134 G CA 0.913 46.109 45.100 0.160 0.000 0.767 134 G HN 0.576 nan 8.290 nan 0.000 0.546 135 T N -3.682 110.949 114.554 0.128 0.000 3.004 135 T HA 0.376 4.725 4.350 -0.001 0.000 0.266 135 T C 1.262 176.012 174.700 0.083 0.000 0.986 135 T CA 0.463 62.620 62.100 0.094 0.000 0.902 135 T CB 0.723 69.638 68.868 0.079 0.000 1.118 135 T HN -0.053 nan 8.240 nan 0.000 0.522 136 V N 0.320 120.294 119.914 0.100 0.000 4.213 136 V HA 0.201 4.320 4.120 -0.001 0.000 0.179 136 V C 2.294 178.414 176.094 0.044 0.000 1.148 136 V CA 0.095 62.438 62.300 0.072 0.000 1.346 136 V CB -0.155 31.717 31.823 0.082 0.000 1.703 136 V HN 0.160 nan 8.190 nan 0.000 0.525 137 V N -0.302 119.646 119.914 0.058 0.000 2.392 137 V HA -0.137 3.982 4.120 -0.001 0.000 0.249 137 V C 1.029 176.932 176.094 -0.318 0.000 1.059 137 V CA 2.158 64.397 62.300 -0.103 0.000 1.051 137 V CB -0.555 31.279 31.823 0.018 0.000 0.658 137 V HN 0.549 nan 8.190 nan 0.000 0.455 138 F N -0.132 119.849 119.950 0.052 0.000 2.576 138 F HA 0.354 4.880 4.527 -0.001 0.000 0.365 138 F C -1.669 174.161 175.800 0.051 0.000 1.506 138 F CA -1.389 56.641 58.000 0.050 0.000 1.113 138 F CB 0.796 39.829 39.000 0.056 0.000 1.293 138 F HN 0.083 nan 8.300 nan 0.000 0.540 139 P HA -0.132 nan 4.420 nan 0.000 0.236 139 P C 0.509 177.878 177.300 0.116 0.000 1.172 139 P CA 1.159 64.334 63.100 0.125 0.000 0.759 139 P CB 0.090 31.837 31.700 0.079 0.000 0.843 140 D N -0.956 119.524 120.400 0.133 0.000 2.363 140 D HA 0.122 4.761 4.640 -0.001 0.000 0.214 140 D C 0.552 176.929 176.300 0.128 0.000 1.093 140 D CA -0.540 53.526 54.000 0.110 0.000 0.837 140 D CB -0.710 40.144 40.800 0.090 0.000 0.948 140 D HN -0.031 nan 8.370 nan 0.000 0.507 141 A N 2.004 124.921 122.820 0.162 0.000 2.566 141 A HA 0.239 4.559 4.320 -0.001 0.000 0.245 141 A C -1.287 176.358 177.584 0.103 0.000 1.056 141 A CA -0.682 51.437 52.037 0.136 0.000 0.757 141 A CB 0.347 19.420 19.000 0.122 0.000 0.979 141 A HN 0.082 nan 8.150 nan 0.000 0.508 142 P HA 0.091 nan 4.420 nan 0.000 0.242 142 P C -0.404 176.935 177.300 0.065 0.000 1.197 142 P CA 0.691 63.833 63.100 0.070 0.000 0.765 142 P CB 0.041 31.781 31.700 0.066 0.000 0.936 143 V N -0.161 119.809 119.914 0.093 0.000 2.711 143 V HA 0.334 4.454 4.120 -0.001 0.000 0.304 143 V C -0.419 175.768 176.094 0.155 0.000 1.097 143 V CA -0.691 61.683 62.300 0.123 0.000 0.906 143 V CB 2.703 34.589 31.823 0.105 0.000 1.015 143 V HN -0.160 nan 8.190 nan 0.000 0.427 144 K N 4.914 125.446 120.400 0.220 0.000 2.578 144 K HA 0.722 5.042 4.320 -0.001 0.000 0.250 144 K C -1.709 174.975 176.600 0.141 0.000 0.955 144 K CA -0.603 55.779 56.287 0.157 0.000 0.825 144 K CB 2.423 35.005 32.500 0.138 0.000 1.151 144 K HN 0.486 nan 8.250 nan 0.000 0.432 145 I N 2.799 123.422 120.570 0.087 0.000 2.433 145 I HA 0.367 4.537 4.170 -0.001 0.000 0.292 145 I C -0.847 175.305 176.117 0.059 0.000 1.001 145 I CA -0.550 60.764 61.300 0.023 0.000 1.119 145 I CB 1.046 39.038 38.000 -0.013 0.000 1.289 145 I HN 0.459 nan 8.210 nan 0.000 0.438 146 F N 7.301 127.207 119.950 -0.073 0.000 2.375 146 F HA 0.590 5.118 4.527 0.002 0.000 0.361 146 F C -0.918 174.845 175.800 -0.061 0.000 1.117 146 F CA -0.903 57.065 58.000 -0.053 0.000 1.037 146 F CB 0.981 39.953 39.000 -0.046 0.000 1.192 146 F HN 0.296 nan 8.300 nan 0.000 0.452 147 L N 6.709 127.691 121.223 -0.400 0.000 2.260 147 L HA 0.414 4.754 4.340 -0.001 0.000 0.289 147 L C -0.759 175.900 176.870 -0.352 0.000 1.057 147 L CA 0.322 55.005 54.840 -0.262 0.000 0.811 147 L CB 0.302 42.230 42.059 -0.218 0.000 1.184 147 L HN 0.650 nan 8.230 nan 0.000 0.429 148 D N 3.151 123.503 120.400 -0.079 0.000 2.585 148 D HA 0.919 5.559 4.640 -0.001 0.000 0.254 148 D C -0.990 175.322 176.300 0.020 0.000 1.067 148 D CA 0.243 54.254 54.000 0.019 0.000 1.090 148 D CB 2.357 43.351 40.800 0.322 0.000 1.408 148 D HN 0.690 nan 8.370 nan 0.000 0.554 149 A N -0.448 122.396 122.820 0.041 0.000 3.251 149 A HA 0.653 4.972 4.320 -0.001 0.000 0.303 149 A C -1.290 176.319 177.584 0.042 0.000 1.144 149 A CA -0.093 51.961 52.037 0.028 0.000 0.606 149 A CB 0.249 19.255 19.000 0.010 0.000 1.494 149 A HN 0.613 nan 8.150 nan 0.000 0.653 150 S N -0.281 115.443 115.700 0.039 0.000 2.537 150 S HA 0.534 5.003 4.470 -0.001 0.000 0.301 150 S C 0.984 175.617 174.600 0.056 0.000 1.092 150 S CA 0.345 58.574 58.200 0.048 0.000 1.048 150 S CB 1.474 64.704 63.200 0.051 0.000 1.053 150 S HN 1.857 nan 8.310 nan 0.000 0.501 151 S N 1.911 117.643 115.700 0.053 0.000 2.356 151 S HA -0.197 4.273 4.470 -0.001 0.000 0.223 151 S C 1.359 176.014 174.600 0.092 0.000 1.032 151 S CA 1.342 59.572 58.200 0.050 0.000 1.005 151 S CB -0.972 62.243 63.200 0.026 0.000 0.867 151 S HN 0.792 nan 8.310 nan 0.000 0.449 152 E N 1.576 121.852 120.200 0.126 0.000 2.097 152 E HA -0.171 4.179 4.350 -0.001 0.000 0.196 152 E C 2.119 178.901 176.600 0.303 0.000 1.000 152 E CA 1.603 58.157 56.400 0.255 0.000 0.804 152 E CB -0.324 29.523 29.700 0.244 0.000 0.740 152 E HN 0.787 nan 8.360 nan 0.000 0.454 153 E N 0.912 121.221 120.200 0.182 0.000 2.028 153 E HA -0.107 4.243 4.350 -0.001 0.000 0.190 153 E C 1.885 178.570 176.600 0.141 0.000 0.984 153 E CA 1.264 57.748 56.400 0.141 0.000 0.800 153 E CB -0.049 29.685 29.700 0.057 0.000 0.758 153 E HN 0.081 nan 8.360 nan 0.000 0.448 154 R N -0.115 120.445 120.500 0.100 0.000 2.152 154 R HA -0.010 4.329 4.340 -0.001 0.000 0.232 154 R C 2.233 178.595 176.300 0.105 0.000 1.117 154 R CA 1.080 57.223 56.100 0.072 0.000 0.981 154 R CB -0.282 30.040 30.300 0.036 0.000 0.870 154 R HN 0.298 nan 8.270 nan 0.000 0.451 155 A N -0.334 122.581 122.820 0.159 0.000 1.874 155 A HA -0.164 4.156 4.320 -0.001 0.000 0.214 155 A C 1.799 179.565 177.584 0.304 0.000 1.189 155 A CA 1.224 53.364 52.037 0.172 0.000 0.615 155 A CB -0.676 18.392 19.000 0.113 0.000 0.830 155 A HN 0.436 nan 8.150 nan 0.000 0.443 156 H N -0.792 118.449 119.070 0.284 0.000 2.492 156 H HA -0.078 4.478 4.556 -0.001 0.000 0.296 156 H C 2.281 177.659 175.328 0.083 0.000 1.095 156 H CA 1.293 57.443 56.048 0.170 0.000 1.281 156 H CB 0.102 29.882 29.762 0.031 0.000 1.374 156 H HN 0.406 nan 8.280 nan 0.000 0.545 157 R N -0.360 120.270 120.500 0.216 0.000 2.100 157 R HA -0.006 4.333 4.340 -0.001 0.000 0.220 157 R C 2.460 178.816 176.300 0.093 0.000 1.091 157 R CA 0.689 56.853 56.100 0.107 0.000 0.986 157 R CB 0.043 30.372 30.300 0.048 0.000 0.888 157 R HN 0.244 nan 8.270 nan 0.000 0.444 158 R N 0.676 121.233 120.500 0.095 0.000 2.115 158 R HA -0.009 4.331 4.340 -0.001 0.000 0.226 158 R C 2.103 178.447 176.300 0.073 0.000 1.100 158 R CA 1.008 57.143 56.100 0.059 0.000 0.980 158 R CB -0.008 30.315 30.300 0.039 0.000 0.875 158 R HN 0.148 nan 8.270 nan 0.000 0.445 159 M N 0.356 120.030 119.600 0.123 0.000 2.394 159 M HA -0.073 4.407 4.480 -0.001 0.000 0.264 159 M C 1.144 177.508 176.300 0.108 0.000 1.073 159 M CA 1.299 56.672 55.300 0.121 0.000 1.111 159 M CB 0.282 32.981 32.600 0.166 0.000 1.401 159 M HN 0.207 nan 8.290 nan 0.000 0.448 160 L N -0.852 120.440 121.223 0.116 0.000 2.354 160 L HA -0.023 4.317 4.340 -0.001 0.000 0.212 160 L C 2.489 179.397 176.870 0.064 0.000 1.091 160 L CA 0.454 55.351 54.840 0.095 0.000 0.828 160 L CB -0.414 41.708 42.059 0.105 0.000 0.973 160 L HN 0.389 nan 8.230 nan 0.000 0.461 161 Q N 0.709 120.538 119.800 0.050 0.000 2.049 161 Q HA -0.151 4.188 4.340 -0.001 0.000 0.198 161 Q C 2.296 178.304 176.000 0.014 0.000 0.971 161 Q CA 1.358 57.175 55.803 0.023 0.000 0.833 161 Q CB 0.040 28.782 28.738 0.007 0.000 0.896 161 Q HN 0.476 nan 8.270 nan 0.000 0.434 162 L N 0.598 121.827 121.223 0.009 0.000 2.191 162 L HA -0.198 4.141 4.340 -0.001 0.000 0.212 162 L C 2.533 179.457 176.870 0.091 0.000 1.103 162 L CA 1.084 55.918 54.840 -0.009 0.000 0.769 162 L CB -0.219 41.840 42.059 -0.000 0.000 0.908 162 L HN 0.347 nan 8.230 nan 0.000 0.438 163 Q N 0.057 119.911 119.800 0.091 0.000 2.137 163 Q HA -0.197 4.143 4.340 -0.001 0.000 0.198 163 Q C 1.678 177.739 176.000 0.101 0.000 0.960 163 Q CA 1.342 57.209 55.803 0.106 0.000 0.847 163 Q CB 0.051 28.839 28.738 0.083 0.000 0.915 163 Q HN 0.612 nan 8.270 nan 0.000 0.448 164 E N 0.491 120.737 120.200 0.077 0.000 2.505 164 E HA -0.107 4.242 4.350 -0.001 0.000 0.197 164 E C 0.620 177.272 176.600 0.086 0.000 1.111 164 E CA 0.670 57.110 56.400 0.067 0.000 0.887 164 E CB 0.104 29.831 29.700 0.045 0.000 0.913 164 E HN 0.103 nan 8.360 nan 0.000 0.517 165 K N -0.158 120.326 120.400 0.140 0.000 2.483 165 K HA 0.213 4.533 4.320 -0.001 0.000 0.206 165 K C 0.243 177.022 176.600 0.298 0.000 1.086 165 K CA 0.183 56.592 56.287 0.203 0.000 1.052 165 K CB 1.540 34.158 32.500 0.197 0.000 0.904 165 K HN 0.195 nan 8.250 nan 0.000 0.557 166 G N 1.988 110.925 108.800 0.228 0.000 2.401 166 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.283 166 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.283 166 G C -0.656 174.270 174.900 0.042 0.000 1.117 166 G CA -0.364 44.802 45.100 0.111 0.000 1.051 166 G HN 0.133 nan 8.290 nan 0.000 0.510 167 F N -0.097 119.863 119.950 0.016 0.000 2.576 167 F HA 0.700 5.227 4.527 -0.000 0.000 0.313 167 F C 0.697 176.507 175.800 0.016 0.000 1.078 167 F CA -0.726 57.284 58.000 0.015 0.000 0.921 167 F CB 2.263 41.272 39.000 0.016 0.000 1.232 167 F HN 0.161 nan 8.300 nan 0.000 0.459 168 S N 2.347 118.136 115.700 0.150 0.000 2.498 168 S HA 0.495 4.964 4.470 -0.001 0.000 0.281 168 S C -0.869 173.804 174.600 0.122 0.000 1.265 168 S CA -0.413 57.846 58.200 0.098 0.000 1.071 168 S CB -0.275 62.958 63.200 0.055 0.000 0.894 168 S HN 0.668 nan 8.310 nan 0.000 0.491 169 V N 4.846 124.817 119.914 0.096 0.000 2.509 169 V HA 0.538 4.658 4.120 -0.001 0.000 0.289 169 V C -0.493 175.647 176.094 0.075 0.000 1.026 169 V CA -1.143 61.209 62.300 0.087 0.000 0.872 169 V CB 1.440 33.320 31.823 0.096 0.000 1.017 169 V HN 0.857 nan 8.190 nan 0.000 0.436 170 N N 3.807 122.544 118.700 0.062 0.000 2.479 170 N HA 0.257 4.997 4.740 -0.001 0.000 0.285 170 N C 0.180 175.738 175.510 0.080 0.000 1.075 170 N CA -0.452 52.637 53.050 0.065 0.000 0.967 170 N CB 1.907 40.416 38.487 0.036 0.000 1.137 170 N HN 0.741 nan 8.380 nan 0.000 0.472 171 F N 3.663 123.590 119.950 -0.039 0.000 2.098 171 F HA 0.052 4.579 4.527 -0.001 0.000 0.294 171 F C 2.002 177.778 175.800 -0.039 0.000 1.107 171 F CA 1.222 59.187 58.000 -0.059 0.000 1.234 171 F CB -0.163 38.772 39.000 -0.108 0.000 1.002 171 F HN 0.612 nan 8.300 nan 0.000 0.472 172 E N 0.460 120.574 120.200 -0.142 0.000 2.510 172 E HA -0.187 4.162 4.350 -0.001 0.000 0.202 172 E C 2.018 178.482 176.600 -0.226 0.000 1.072 172 E CA 0.791 57.042 56.400 -0.248 0.000 0.883 172 E CB -0.295 29.383 29.700 -0.036 0.000 0.818 172 E HN 0.594 nan 8.360 nan 0.000 0.548 173 R N -1.084 119.303 120.500 -0.188 0.000 2.164 173 R HA 0.162 4.501 4.340 -0.001 0.000 0.198 173 R C 1.861 178.070 176.300 -0.151 0.000 1.028 173 R CA 0.289 56.312 56.100 -0.129 0.000 1.083 173 R CB -0.390 29.872 30.300 -0.063 0.000 1.026 173 R HN 0.189 nan 8.270 nan 0.000 0.514 174 L N 1.236 122.357 121.223 -0.170 0.000 2.131 174 L HA -0.107 4.233 4.340 -0.001 0.000 0.210 174 L C 2.266 179.021 176.870 -0.192 0.000 1.092 174 L CA 0.469 55.227 54.840 -0.138 0.000 0.759 174 L CB -0.407 41.605 42.059 -0.079 0.000 0.903 174 L HN 0.263 nan 8.230 nan 0.000 0.435 175 L N 0.457 121.462 121.223 -0.364 0.000 1.989 175 L HA -0.177 4.163 4.340 -0.001 0.000 0.211 175 L C 2.667 179.427 176.870 -0.183 0.000 1.071 175 L CA 2.208 56.847 54.840 -0.336 0.000 0.749 175 L CB -0.946 40.776 42.059 -0.563 0.000 0.890 175 L HN 0.161 nan 8.230 nan 0.000 0.431 176 A N -1.209 121.507 122.820 -0.173 0.000 2.024 176 A HA -0.269 4.051 4.320 -0.001 0.000 0.220 176 A C 2.289 179.827 177.584 -0.077 0.000 1.164 176 A CA 1.843 53.817 52.037 -0.105 0.000 0.643 176 A CB -0.642 18.302 19.000 -0.092 0.000 0.806 176 A HN 0.636 nan 8.150 nan 0.000 0.451 177 E N -0.383 119.769 120.200 -0.080 0.000 2.076 177 E HA -0.094 4.255 4.350 -0.001 0.000 0.190 177 E C 1.834 178.406 176.600 -0.047 0.000 0.979 177 E CA 0.759 57.126 56.400 -0.054 0.000 0.807 177 E CB -0.099 29.572 29.700 -0.049 0.000 0.761 177 E HN 0.500 nan 8.360 nan 0.000 0.454 178 I N 1.645 122.183 120.570 -0.054 0.000 2.091 178 I HA -0.313 3.856 4.170 -0.001 0.000 0.239 178 I C 2.511 178.609 176.117 -0.031 0.000 1.061 178 I CA 1.641 62.918 61.300 -0.037 0.000 1.317 178 I CB -0.967 37.013 38.000 -0.033 0.000 1.031 178 I HN 0.216 nan 8.210 nan 0.000 0.401 179 K N 0.564 120.941 120.400 -0.038 0.000 2.209 179 K HA -0.224 4.095 4.320 -0.001 0.000 0.204 179 K C 2.089 178.672 176.600 -0.027 0.000 1.048 179 K CA 1.222 57.492 56.287 -0.029 0.000 0.940 179 K CB 0.029 32.508 32.500 -0.034 0.000 0.729 179 K HN 0.188 nan 8.250 nan 0.000 0.451 180 E N 1.320 121.501 120.200 -0.033 0.000 2.028 180 E HA -0.157 4.192 4.350 -0.001 0.000 0.190 180 E C 1.982 178.567 176.600 -0.025 0.000 0.984 180 E CA 1.227 57.610 56.400 -0.028 0.000 0.800 180 E CB 0.048 29.730 29.700 -0.030 0.000 0.758 180 E HN 0.307 nan 8.360 nan 0.000 0.448 181 R N 0.428 120.912 120.500 -0.026 0.000 2.070 181 R HA -0.125 4.214 4.340 -0.001 0.000 0.233 181 R C 2.170 178.456 176.300 -0.024 0.000 1.137 181 R CA 1.590 57.675 56.100 -0.025 0.000 0.945 181 R CB -0.231 30.054 30.300 -0.026 0.000 0.845 181 R HN 0.165 nan 8.270 nan 0.000 0.430 182 D N 0.655 121.043 120.400 -0.019 0.000 2.137 182 D HA -0.243 4.396 4.640 -0.001 0.000 0.189 182 D C 1.530 177.824 176.300 -0.009 0.000 0.998 182 D CA 1.430 55.423 54.000 -0.010 0.000 0.839 182 D CB -0.714 40.085 40.800 -0.002 0.000 0.962 182 D HN 0.217 nan 8.370 nan 0.000 0.446 183 D N 0.718 121.111 120.400 -0.012 0.000 2.230 183 D HA -0.252 4.388 4.640 -0.001 0.000 0.189 183 D C 1.942 178.231 176.300 -0.019 0.000 1.006 183 D CA 1.456 55.447 54.000 -0.014 0.000 0.853 183 D CB -0.080 40.710 40.800 -0.017 0.000 0.959 183 D HN 0.148 nan 8.370 nan 0.000 0.449 184 R N -0.059 120.426 120.500 -0.025 0.000 2.139 184 R HA -0.174 4.166 4.340 -0.001 0.000 0.243 184 R C 1.965 178.245 176.300 -0.034 0.000 1.145 184 R CA 1.755 57.836 56.100 -0.032 0.000 0.976 184 R CB -0.233 30.046 30.300 -0.035 0.000 0.866 184 R HN 0.366 nan 8.270 nan 0.000 0.449 185 D N -0.411 119.971 120.400 -0.029 0.000 2.162 185 D HA -0.029 4.610 4.640 -0.001 0.000 0.205 185 D C 1.797 178.090 176.300 -0.011 0.000 0.964 185 D CA 0.901 54.883 54.000 -0.030 0.000 0.847 185 D CB -0.007 40.773 40.800 -0.034 0.000 0.988 185 D HN 0.078 nan 8.370 nan 0.000 0.480 186 R N 0.029 120.529 120.500 -0.000 0.000 2.236 186 R HA 0.109 4.449 4.340 -0.001 0.000 0.208 186 R C 0.480 176.778 176.300 -0.003 0.000 1.036 186 R CA 0.634 56.740 56.100 0.010 0.000 1.001 186 R CB 0.175 30.485 30.300 0.017 0.000 0.896 186 R HN 0.071 nan 8.270 nan 0.000 0.464 187 N N 0.443 119.135 118.700 -0.012 0.000 2.200 187 N HA 0.003 4.743 4.740 -0.001 0.000 0.224 187 N C -0.497 174.998 175.510 -0.024 0.000 1.179 187 N CA -0.004 53.036 53.050 -0.017 0.000 0.877 187 N CB 0.570 39.045 38.487 -0.019 0.000 1.072 187 N HN 0.207 nan 8.380 nan 0.000 0.519 188 R N -0.050 120.434 120.500 -0.028 0.000 2.459 188 R HA 0.575 4.915 4.340 -0.001 0.000 0.281 188 R C 0.842 177.125 176.300 -0.027 0.000 1.050 188 R CA -0.137 55.940 56.100 -0.038 0.000 1.055 188 R CB 0.789 31.060 30.300 -0.048 0.000 1.045 188 R HN -0.165 nan 8.270 nan 0.000 0.495 189 A N 2.986 125.786 122.820 -0.032 0.000 1.986 189 A HA -0.091 4.229 4.320 -0.001 0.000 0.220 189 A C 1.140 178.720 177.584 -0.007 0.000 1.171 189 A CA 1.626 53.651 52.037 -0.020 0.000 0.640 189 A CB -0.550 18.435 19.000 -0.025 0.000 0.811 189 A HN 0.646 nan 8.150 nan 0.000 0.451 190 V N -6.530 113.383 119.914 -0.002 0.000 2.769 190 V HA 0.778 4.897 4.120 -0.001 0.000 0.312 190 V C 0.575 176.680 176.094 0.019 0.000 1.061 190 V CA -0.940 61.369 62.300 0.016 0.000 0.931 190 V CB 0.607 32.448 31.823 0.031 0.000 1.010 190 V HN 1.767 nan 8.190 nan 0.000 0.433 191 A N 2.470 125.308 122.820 0.029 0.000 2.409 191 A HA -0.091 4.228 4.320 -0.001 0.000 0.290 191 A C -1.481 176.114 177.584 0.018 0.000 1.440 191 A CA 0.870 52.927 52.037 0.034 0.000 0.775 191 A CB -2.283 16.748 19.000 0.051 0.000 1.069 191 A HN 0.896 nan 8.150 nan 0.000 0.389 192 P HA 0.292 nan 4.420 nan 0.000 0.271 192 P C 0.185 177.503 177.300 0.030 0.000 1.244 192 P CA -0.496 62.610 63.100 0.009 0.000 0.793 192 P CB 0.437 32.141 31.700 0.006 0.000 0.984 193 L N 2.462 123.708 121.223 0.038 0.000 2.433 193 L HA 0.429 4.768 4.340 -0.001 0.000 0.284 193 L C -0.610 176.337 176.870 0.128 0.000 1.120 193 L CA 0.046 54.944 54.840 0.097 0.000 0.879 193 L CB -0.675 41.437 42.059 0.087 0.000 1.232 193 L HN 0.143 nan 8.230 nan 0.000 0.454 194 V N 7.052 127.052 119.914 0.144 0.000 2.851 194 V HA 0.462 4.581 4.120 -0.001 0.000 0.290 194 V C -2.511 173.575 176.094 -0.013 0.000 1.330 194 V CA -1.171 61.136 62.300 0.011 0.000 0.944 194 V CB 2.346 34.158 31.823 -0.018 0.000 1.090 194 V HN 0.703 nan 8.190 nan 0.000 0.436 195 P HA 0.269 nan 4.420 nan 0.000 0.262 195 P C -0.102 177.148 177.300 -0.083 0.000 1.199 195 P CA 0.421 63.366 63.100 -0.257 0.000 0.763 195 P CB 0.623 31.896 31.700 -0.712 0.000 0.790 196 A N 4.073 126.906 122.820 0.023 0.000 2.511 196 A HA 0.341 4.661 4.320 -0.001 0.000 0.242 196 A C 1.810 179.397 177.584 0.006 0.000 1.069 196 A CA 0.273 52.327 52.037 0.029 0.000 0.763 196 A CB -0.215 18.827 19.000 0.070 0.000 1.001 196 A HN 0.619 nan 8.150 nan 0.000 0.498 197 A N 1.862 124.684 122.820 0.002 0.000 2.054 197 A HA -0.222 4.098 4.320 -0.001 0.000 0.223 197 A C 1.407 178.999 177.584 0.015 0.000 1.169 197 A CA 2.157 54.192 52.037 -0.003 0.000 0.655 197 A CB -0.464 18.538 19.000 0.004 0.000 0.812 197 A HN 0.903 nan 8.150 nan 0.000 0.462 198 D N -1.033 119.391 120.400 0.039 0.000 2.369 198 D HA 0.377 5.017 4.640 -0.001 0.000 0.211 198 D C 0.615 176.969 176.300 0.090 0.000 1.077 198 D CA 0.511 54.551 54.000 0.067 0.000 0.842 198 D CB -0.373 40.474 40.800 0.079 0.000 0.947 198 D HN 0.372 nan 8.370 nan 0.000 0.509 199 A N 1.283 124.140 122.820 0.062 0.000 2.440 199 A HA 0.336 4.655 4.320 -0.001 0.000 0.251 199 A C 0.133 177.711 177.584 -0.011 0.000 1.089 199 A CA -0.530 51.544 52.037 0.062 0.000 0.779 199 A CB 0.395 19.449 19.000 0.091 0.000 1.022 199 A HN 0.403 nan 8.150 nan 0.000 0.492 200 L N 4.434 125.587 121.223 -0.116 0.000 2.342 200 L HA 0.228 4.567 4.340 -0.001 0.000 0.285 200 L C -0.508 176.293 176.870 -0.116 0.000 1.095 200 L CA -0.428 54.246 54.840 -0.276 0.000 0.843 200 L CB 0.436 41.997 42.059 -0.830 0.000 1.201 200 L HN 0.494 nan 8.230 nan 0.000 0.445 201 V N 7.108 126.991 119.914 -0.052 0.000 2.390 201 V HA 0.030 4.149 4.120 -0.001 0.000 0.260 201 V C 0.536 176.637 176.094 0.012 0.000 1.043 201 V CA 0.166 62.492 62.300 0.044 0.000 1.047 201 V CB 0.499 32.307 31.823 -0.025 0.000 1.066 201 V HN 0.587 nan 8.190 nan 0.000 0.481 202 L N 4.375 125.615 121.223 0.028 0.000 2.325 202 L HA 0.588 4.927 4.340 -0.001 0.000 0.279 202 L C -0.036 176.845 176.870 0.018 0.000 1.054 202 L CA -0.191 54.637 54.840 -0.020 0.000 0.804 202 L CB 1.684 43.708 42.059 -0.060 0.000 1.200 202 L HN 0.574 nan 8.230 nan 0.000 0.436 203 D N 1.526 121.927 120.400 0.001 0.000 2.492 203 D HA 0.136 4.775 4.640 -0.001 0.000 0.248 203 D C -0.299 175.995 176.300 -0.010 0.000 1.101 203 D CA -0.112 53.893 54.000 0.008 0.000 0.840 203 D CB 2.215 43.024 40.800 0.014 0.000 1.209 203 D HN 0.410 nan 8.370 nan 0.000 0.524 204 S N 2.318 118.009 115.700 -0.016 0.000 2.568 204 S HA 0.039 4.509 4.470 -0.001 0.000 0.232 204 S C 1.263 175.850 174.600 -0.022 0.000 0.975 204 S CA -0.017 58.168 58.200 -0.025 0.000 0.949 204 S CB 0.148 63.326 63.200 -0.036 0.000 0.829 204 S HN 0.502 nan 8.310 nan 0.000 0.479 205 T N 1.576 116.123 114.554 -0.012 0.000 2.881 205 T HA -0.072 4.278 4.350 -0.001 0.000 0.270 205 T C 1.486 176.172 174.700 -0.022 0.000 1.068 205 T CA 1.843 63.936 62.100 -0.012 0.000 1.131 205 T CB -0.294 68.575 68.868 0.001 0.000 0.871 205 T HN 0.723 nan 8.240 nan 0.000 0.479 206 T N -1.568 112.973 114.554 -0.021 0.000 3.262 206 T HA 0.399 4.749 4.350 -0.001 0.000 0.300 206 T C -0.056 174.629 174.700 -0.025 0.000 0.959 206 T CA -0.543 61.541 62.100 -0.026 0.000 0.936 206 T CB 0.133 68.989 68.868 -0.020 0.000 1.169 206 T HN -0.016 nan 8.240 nan 0.000 0.532 207 L N 3.858 125.066 121.223 -0.025 0.000 2.272 207 L HA 0.556 4.895 4.340 -0.001 0.000 0.289 207 L C 0.978 177.830 176.870 -0.029 0.000 1.032 207 L CA -0.232 54.593 54.840 -0.025 0.000 0.810 207 L CB 1.125 43.169 42.059 -0.024 0.000 1.205 207 L HN 0.528 nan 8.230 nan 0.000 0.422 208 S N 2.947 118.630 115.700 -0.027 0.000 2.580 208 S HA 0.126 4.595 4.470 -0.001 0.000 0.266 208 S C 1.500 176.083 174.600 -0.028 0.000 1.354 208 S CA -0.402 57.781 58.200 -0.028 0.000 1.008 208 S CB 0.726 63.911 63.200 -0.025 0.000 0.898 208 S HN 0.382 nan 8.310 nan 0.000 0.555 209 I N 1.264 121.817 120.570 -0.028 0.000 2.163 209 I HA -0.146 4.024 4.170 -0.001 0.000 0.243 209 I C 2.727 178.828 176.117 -0.027 0.000 1.085 209 I CA 1.585 62.868 61.300 -0.028 0.000 1.347 209 I CB -0.738 37.246 38.000 -0.026 0.000 1.044 209 I HN 0.647 nan 8.210 nan 0.000 0.408 210 E N 0.480 120.665 120.200 -0.024 0.000 2.051 210 E HA -0.254 4.095 4.350 -0.001 0.000 0.192 210 E C 2.225 178.812 176.600 -0.023 0.000 0.991 210 E CA 1.228 57.615 56.400 -0.023 0.000 0.799 210 E CB -0.380 29.308 29.700 -0.020 0.000 0.748 210 E HN 0.622 nan 8.360 nan 0.000 0.449 211 Q N 0.115 119.902 119.800 -0.022 0.000 2.439 211 Q HA -0.079 4.261 4.340 -0.001 0.000 0.211 211 Q C 2.001 177.988 176.000 -0.022 0.000 0.978 211 Q CA 0.495 56.286 55.803 -0.020 0.000 0.897 211 Q CB 0.274 29.000 28.738 -0.020 0.000 0.956 211 Q HN 0.069 nan 8.270 nan 0.000 0.483 212 V N -0.232 119.667 119.914 -0.026 0.000 2.581 212 V HA -0.125 3.994 4.120 -0.001 0.000 0.240 212 V C 1.840 177.916 176.094 -0.030 0.000 1.054 212 V CA 0.881 63.163 62.300 -0.030 0.000 1.076 212 V CB -0.045 31.757 31.823 -0.036 0.000 0.748 212 V HN 0.305 nan 8.190 nan 0.000 0.474 213 I N 0.331 120.882 120.570 -0.031 0.000 2.361 213 I HA -0.239 3.931 4.170 -0.001 0.000 0.251 213 I C 2.461 178.561 176.117 -0.029 0.000 1.133 213 I CA 1.791 63.070 61.300 -0.034 0.000 1.413 213 I CB -0.361 37.617 38.000 -0.037 0.000 1.073 213 I HN 0.420 nan 8.210 nan 0.000 0.424 214 E N 1.770 121.956 120.200 -0.024 0.000 2.077 214 E HA -0.229 4.121 4.350 -0.001 0.000 0.193 214 E C 2.114 178.710 176.600 -0.006 0.000 0.989 214 E CA 1.266 57.655 56.400 -0.018 0.000 0.800 214 E CB 0.144 29.834 29.700 -0.016 0.000 0.746 214 E HN 0.424 nan 8.360 nan 0.000 0.452 215 K N -0.301 120.097 120.400 -0.005 0.000 2.155 215 K HA -0.024 4.296 4.320 -0.001 0.000 0.203 215 K C 1.997 178.618 176.600 0.034 0.000 1.052 215 K CA 0.832 57.125 56.287 0.009 0.000 0.948 215 K CB 0.082 32.577 32.500 -0.008 0.000 0.728 215 K HN 0.096 nan 8.250 nan 0.000 0.448 216 A N 1.353 124.184 122.820 0.018 0.000 1.903 216 A HA -0.035 4.284 4.320 -0.001 0.000 0.213 216 A C 2.045 179.664 177.584 0.058 0.000 1.185 216 A CA 0.564 52.629 52.037 0.047 0.000 0.628 216 A CB -0.487 18.513 19.000 0.000 0.000 0.830 216 A HN 0.234 nan 8.150 nan 0.000 0.446 217 L N -0.541 120.681 121.223 -0.001 0.000 2.127 217 L HA -0.247 4.092 4.340 -0.001 0.000 0.211 217 L C 2.676 179.533 176.870 -0.021 0.000 1.089 217 L CA 2.111 56.928 54.840 -0.039 0.000 0.757 217 L CB -0.185 41.841 42.059 -0.055 0.000 0.899 217 L HN 0.619 nan 8.230 nan 0.000 0.434 218 Q N -1.682 118.127 119.800 0.015 0.000 2.245 218 Q HA -0.240 4.099 4.340 -0.001 0.000 0.201 218 Q C 1.993 178.025 176.000 0.054 0.000 0.955 218 Q CA 1.428 57.245 55.803 0.022 0.000 0.870 218 Q CB -0.149 28.608 28.738 0.032 0.000 0.945 218 Q HN 0.667 nan 8.270 nan 0.000 0.461 219 Y N -0.136 120.144 120.300 -0.034 0.000 2.130 219 Y HA -0.100 4.449 4.550 -0.002 0.000 0.287 219 Y C 2.176 178.060 175.900 -0.027 0.000 1.124 219 Y CA 1.471 59.557 58.100 -0.023 0.000 1.118 219 Y CB -0.311 38.139 38.460 -0.016 0.000 0.994 219 Y HN 0.192 nan 8.280 nan 0.000 0.497 220 A N 0.899 123.710 122.820 -0.015 0.000 1.948 220 A HA -0.249 4.071 4.320 -0.001 0.000 0.220 220 A C 2.222 179.719 177.584 -0.146 0.000 1.177 220 A CA 1.966 53.937 52.037 -0.110 0.000 0.636 220 A CB -0.706 18.244 19.000 -0.084 0.000 0.815 220 A HN 0.535 nan 8.150 nan 0.000 0.449 221 R N -0.759 119.672 120.500 -0.114 0.000 2.152 221 R HA -0.145 4.195 4.340 -0.001 0.000 0.232 221 R C 2.339 178.587 176.300 -0.086 0.000 1.117 221 R CA 1.584 57.627 56.100 -0.095 0.000 0.981 221 R CB -0.239 30.017 30.300 -0.073 0.000 0.870 221 R HN 0.763 nan 8.270 nan 0.000 0.451 222 Q N 0.412 120.147 119.800 -0.109 0.000 2.020 222 Q HA -0.051 4.289 4.340 -0.001 0.000 0.198 222 Q C 0.639 176.591 176.000 -0.080 0.000 0.974 222 Q CA 1.099 56.850 55.803 -0.086 0.000 0.829 222 Q CB 0.013 28.694 28.738 -0.095 0.000 0.894 222 Q HN 0.153 nan 8.270 nan 0.000 0.433 223 K N 0.000 120.330 120.400 -0.117 0.000 2.780 223 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 223 K CA 0.000 56.235 56.287 -0.087 0.000 0.838 223 K CB 0.000 32.423 32.500 -0.129 0.000 1.064 223 K HN 0.000 nan 8.250 nan 0.000 0.543