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 1nec_1_D DATA FIRST_RESID 1 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.294 176.300 -0.010 0.000 2.045 1 D CA 0.000 53.995 54.000 -0.008 0.000 0.868 1 D CB 0.000 40.796 40.800 -0.006 0.000 0.688 2 I N 3.807 124.371 120.570 -0.010 0.000 2.439 2 I HA -0.044 4.125 4.170 -0.001 0.000 0.251 2 I C 1.608 177.720 176.117 -0.009 0.000 1.139 2 I CA 0.839 62.133 61.300 -0.011 0.000 1.438 2 I CB -0.057 37.936 38.000 -0.011 0.000 1.085 2 I HN 0.580 nan 8.210 nan 0.000 0.427 3 I N -0.170 120.397 120.570 -0.005 0.000 2.286 3 I HA -0.231 3.938 4.170 -0.001 0.000 0.248 3 I C 2.579 178.693 176.117 -0.004 0.000 1.115 3 I CA 1.158 62.456 61.300 -0.003 0.000 1.392 3 I CB -1.833 36.167 38.000 -0.001 0.000 1.065 3 I HN 0.152 nan 8.210 nan 0.000 0.418 4 S N 0.485 116.182 115.700 -0.005 0.000 2.368 4 S HA -0.101 4.369 4.470 -0.001 0.000 0.225 4 S C 2.285 176.882 174.600 -0.006 0.000 1.030 4 S CA 1.047 59.244 58.200 -0.005 0.000 0.999 4 S CB -0.177 63.020 63.200 -0.005 0.000 0.844 4 S HN 0.250 nan 8.310 nan 0.000 0.459 5 V N 1.987 121.895 119.914 -0.010 0.000 2.255 5 V HA -0.241 3.879 4.120 -0.001 0.000 0.247 5 V C 2.648 178.735 176.094 -0.011 0.000 1.051 5 V CA 1.842 64.134 62.300 -0.013 0.000 1.018 5 V CB -1.250 30.559 31.823 -0.023 0.000 0.641 5 V HN 0.549 nan 8.190 nan 0.000 0.445 6 A N -0.382 122.432 122.820 -0.010 0.000 1.940 6 A HA -0.171 4.149 4.320 -0.001 0.000 0.219 6 A C 2.131 179.714 177.584 -0.002 0.000 1.176 6 A CA 1.911 53.944 52.037 -0.007 0.000 0.631 6 A CB -0.555 18.442 19.000 -0.004 0.000 0.814 6 A HN 0.552 nan 8.150 nan 0.000 0.446 7 L N -1.547 119.674 121.223 -0.002 0.000 2.492 7 L HA 0.015 4.354 4.340 -0.001 0.000 0.223 7 L C 2.091 178.960 176.870 -0.001 0.000 1.132 7 L CA 0.590 55.429 54.840 -0.001 0.000 0.850 7 L CB -0.055 42.002 42.059 -0.002 0.000 0.966 7 L HN 0.195 nan 8.230 nan 0.000 0.454 8 K N 0.558 120.959 120.400 0.002 0.000 2.365 8 K HA 0.120 4.440 4.320 -0.001 0.000 0.195 8 K C 0.666 177.286 176.600 0.033 0.000 1.079 8 K CA -0.079 56.211 56.287 0.005 0.000 0.979 8 K CB 0.323 32.825 32.500 0.003 0.000 0.929 8 K HN 0.303 nan 8.250 nan 0.000 0.523 9 R N 2.432 122.948 120.500 0.027 0.000 2.698 9 R HA 0.015 4.354 4.340 -0.001 0.000 0.266 9 R C 0.135 176.474 176.300 0.065 0.000 1.026 9 R CA 0.341 56.459 56.100 0.030 0.000 1.102 9 R CB 0.001 30.286 30.300 -0.025 0.000 0.978 9 R HN 0.102 nan 8.270 nan 0.000 0.436 10 H N -0.951 118.061 119.070 -0.096 0.000 3.008 10 H HA 0.311 4.866 4.556 -0.001 0.000 0.354 10 H C -1.425 173.836 175.328 -0.113 0.000 1.252 10 H CA -1.181 54.801 56.048 -0.110 0.000 1.117 10 H CB 1.313 30.985 29.762 -0.151 0.000 1.857 10 H HN 0.581 nan 8.280 nan 0.000 0.547 11 S N 1.672 117.234 115.700 -0.229 0.000 2.430 11 S HA 0.146 4.615 4.470 -0.001 0.000 0.282 11 S C -0.106 174.277 174.600 -0.361 0.000 1.186 11 S CA -0.290 57.762 58.200 -0.248 0.000 1.060 11 S CB -0.162 62.988 63.200 -0.083 0.000 0.966 11 S HN 0.538 nan 8.310 nan 0.000 0.501 12 T N 5.001 119.232 114.554 -0.539 0.000 2.853 12 T HA 0.089 4.439 4.350 -0.001 0.000 0.298 12 T C 1.184 175.653 174.700 -0.386 0.000 0.978 12 T CA -0.301 61.468 62.100 -0.553 0.000 1.152 12 T CB 0.408 68.790 68.868 -0.809 0.000 0.914 12 T HN 0.391 nan 8.240 nan 0.000 0.539 13 K N 1.212 121.395 120.400 -0.362 0.000 2.367 13 K HA 0.401 4.720 4.320 -0.001 0.000 0.194 13 K C 0.453 176.967 176.600 -0.144 0.000 1.027 13 K CA 0.048 56.171 56.287 -0.273 0.000 1.075 13 K CB 0.720 32.876 32.500 -0.573 0.000 0.845 13 K HN 0.665 nan 8.250 nan 0.000 0.529 14 A N 0.781 123.467 122.820 -0.222 0.000 2.513 14 A HA 0.629 4.948 4.320 -0.001 0.000 0.296 14 A C -1.460 176.007 177.584 -0.196 0.000 1.052 14 A CA -0.735 51.263 52.037 -0.064 0.000 0.714 14 A CB 0.601 19.623 19.000 0.037 0.000 1.279 14 A HN 0.025 nan 8.150 nan 0.000 0.397 15 F N 1.162 121.155 119.950 0.072 0.000 2.425 15 F HA 0.429 4.956 4.527 -0.000 0.000 0.331 15 F C 0.566 176.404 175.800 0.063 0.000 1.085 15 F CA -0.186 57.856 58.000 0.071 0.000 1.028 15 F CB 1.523 40.551 39.000 0.047 0.000 1.177 15 F HN 0.578 nan 8.300 nan 0.000 0.487 16 D N 1.876 122.425 120.400 0.247 0.000 2.336 16 D HA 0.245 4.885 4.640 -0.001 0.000 0.249 16 D C 0.615 177.014 176.300 0.165 0.000 1.213 16 D CA 0.093 54.185 54.000 0.153 0.000 0.870 16 D CB 1.586 42.441 40.800 0.091 0.000 1.076 16 D HN 0.655 nan 8.370 nan 0.000 0.483 17 A N 2.962 125.855 122.820 0.122 0.000 2.209 17 A HA -0.085 4.234 4.320 -0.001 0.000 0.212 17 A C 1.900 179.523 177.584 0.065 0.000 1.158 17 A CA 1.126 53.216 52.037 0.089 0.000 0.742 17 A CB -0.159 18.883 19.000 0.070 0.000 0.790 17 A HN 0.551 nan 8.150 nan 0.000 0.472 18 S N -0.958 114.778 115.700 0.060 0.000 2.503 18 S HA 0.158 4.628 4.470 -0.001 0.000 0.217 18 S C 0.668 175.297 174.600 0.049 0.000 0.999 18 S CA -0.041 58.183 58.200 0.041 0.000 0.914 18 S CB -0.037 63.178 63.200 0.025 0.000 0.782 18 S HN 0.434 nan 8.310 nan 0.000 0.520 19 K N 1.737 122.186 120.400 0.081 0.000 2.227 19 K HA 0.426 4.746 4.320 -0.001 0.000 0.280 19 K C -0.576 176.135 176.600 0.186 0.000 1.041 19 K CA -0.457 55.896 56.287 0.110 0.000 0.905 19 K CB 0.755 33.320 32.500 0.107 0.000 1.068 19 K HN 0.040 nan 8.250 nan 0.000 0.470 20 K N 2.348 122.842 120.400 0.156 0.000 2.350 20 K HA 0.445 4.764 4.320 -0.001 0.000 0.241 20 K C -0.065 176.637 176.600 0.170 0.000 0.994 20 K CA -0.827 55.554 56.287 0.157 0.000 0.839 20 K CB 1.258 33.822 32.500 0.107 0.000 1.244 20 K HN 0.416 nan 8.250 nan 0.000 0.443 21 L N 1.693 123.000 121.223 0.140 0.000 2.439 21 L HA 0.164 4.504 4.340 -0.001 0.000 0.269 21 L C 1.238 178.133 176.870 0.042 0.000 1.179 21 L CA -0.238 54.625 54.840 0.039 0.000 0.828 21 L CB 0.317 42.273 42.059 -0.172 0.000 1.106 21 L HN 0.776 nan 8.230 nan 0.000 0.467 22 T N -1.059 113.504 114.554 0.015 0.000 2.788 22 T HA 0.277 4.627 4.350 -0.001 0.000 0.287 22 T C 1.246 175.940 174.700 -0.010 0.000 1.007 22 T CA -0.115 61.991 62.100 0.010 0.000 1.005 22 T CB 1.283 70.153 68.868 0.003 0.000 1.012 22 T HN 0.648 nan 8.240 nan 0.000 0.530 23 A N -0.111 122.710 122.820 0.001 0.000 1.908 23 A HA -0.119 4.200 4.320 -0.001 0.000 0.218 23 A C 2.317 179.886 177.584 -0.025 0.000 1.181 23 A CA 1.913 53.949 52.037 -0.002 0.000 0.627 23 A CB -1.144 17.858 19.000 0.004 0.000 0.818 23 A HN 1.016 nan 8.150 nan 0.000 0.445 24 E N -0.383 119.800 120.200 -0.028 0.000 2.106 24 E HA -0.203 4.146 4.350 -0.001 0.000 0.192 24 E C 1.914 178.478 176.600 -0.060 0.000 0.984 24 E CA 1.278 57.655 56.400 -0.038 0.000 0.806 24 E CB -0.075 29.607 29.700 -0.030 0.000 0.750 24 E HN 0.778 nan 8.360 nan 0.000 0.458 25 E N 0.020 120.177 120.200 -0.072 0.000 2.107 25 E HA -0.131 4.218 4.350 -0.001 0.000 0.191 25 E C 1.977 178.478 176.600 -0.165 0.000 0.982 25 E CA 0.813 57.148 56.400 -0.108 0.000 0.809 25 E CB -0.056 29.581 29.700 -0.105 0.000 0.756 25 E HN 0.259 nan 8.360 nan 0.000 0.459 26 A N 1.443 124.144 122.820 -0.198 0.000 1.930 26 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 26 A C 1.977 179.481 177.584 -0.132 0.000 1.175 26 A CA 1.140 53.017 52.037 -0.267 0.000 0.627 26 A CB -0.189 18.683 19.000 -0.214 0.000 0.815 26 A HN 0.040 nan 8.150 nan 0.000 0.443 27 E N 0.293 120.443 120.200 -0.082 0.000 2.107 27 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 27 E C 1.914 178.479 176.600 -0.058 0.000 0.982 27 E CA 1.087 57.454 56.400 -0.055 0.000 0.809 27 E CB -0.241 29.438 29.700 -0.036 0.000 0.756 27 E HN 0.668 nan 8.360 nan 0.000 0.459 28 K N 0.750 121.107 120.400 -0.072 0.000 2.103 28 K HA -0.042 4.277 4.320 -0.001 0.000 0.204 28 K C 2.400 178.958 176.600 -0.070 0.000 1.052 28 K CA 1.168 57.413 56.287 -0.071 0.000 0.945 28 K CB -0.342 32.109 32.500 -0.082 0.000 0.722 28 K HN 0.229 nan 8.250 nan 0.000 0.443 29 I N -0.704 119.815 120.570 -0.084 0.000 2.361 29 I HA -0.251 3.919 4.170 -0.001 0.000 0.251 29 I C 1.747 177.873 176.117 0.014 0.000 1.133 29 I CA 1.454 62.750 61.300 -0.006 0.000 1.413 29 I CB -0.233 37.777 38.000 0.015 0.000 1.073 29 I HN -0.039 nan 8.210 nan 0.000 0.424 30 K N 0.924 121.279 120.400 -0.075 0.000 2.097 30 K HA -0.088 4.232 4.320 -0.001 0.000 0.206 30 K C 2.105 178.646 176.600 -0.098 0.000 1.049 30 K CA 2.015 58.220 56.287 -0.137 0.000 0.933 30 K CB -0.297 32.145 32.500 -0.097 0.000 0.717 30 K HN 0.423 nan 8.250 nan 0.000 0.442 31 T N 1.946 116.489 114.554 -0.017 0.000 2.777 31 T HA -0.070 4.280 4.350 -0.001 0.000 0.266 31 T C 1.842 176.603 174.700 0.103 0.000 1.040 31 T CA 0.863 63.015 62.100 0.085 0.000 1.141 31 T CB -0.110 68.779 68.868 0.036 0.000 0.868 31 T HN 0.109 nan 8.240 nan 0.000 0.444 32 L N 0.469 121.708 121.223 0.027 0.000 2.046 32 L HA -0.075 4.264 4.340 -0.001 0.000 0.208 32 L C 2.465 179.303 176.870 -0.054 0.000 1.077 32 L CA 1.186 56.053 54.840 0.046 0.000 0.747 32 L CB -0.636 41.485 42.059 0.103 0.000 0.896 32 L HN 0.273 nan 8.230 nan 0.000 0.432 33 L N -0.735 120.318 121.223 -0.284 0.000 2.012 33 L HA -0.283 4.056 4.340 -0.001 0.000 0.210 33 L C 2.699 179.183 176.870 -0.644 0.000 1.073 33 L CA 1.518 55.852 54.840 -0.842 0.000 0.748 33 L CB -0.587 40.590 42.059 -1.470 0.000 0.891 33 L HN 0.378 nan 8.230 nan 0.000 0.431 34 Q N -0.666 118.951 119.800 -0.304 0.000 2.079 34 Q HA -0.193 4.146 4.340 -0.001 0.000 0.200 34 Q C 1.838 177.746 176.000 -0.154 0.000 0.974 34 Q CA 1.578 57.295 55.803 -0.144 0.000 0.840 34 Q CB 0.023 28.697 28.738 -0.106 0.000 0.898 34 Q HN 0.498 nan 8.270 nan 0.000 0.430 35 Y N 0.180 120.482 120.300 0.002 0.000 2.466 35 Y HA 0.163 4.712 4.550 -0.001 0.000 0.272 35 Y C 0.872 176.824 175.900 0.087 0.000 1.169 35 Y CA -0.081 58.054 58.100 0.058 0.000 1.285 35 Y CB 0.555 39.026 38.460 0.018 0.000 1.078 35 Y HN -0.029 nan 8.280 nan 0.000 0.523 36 S N 2.309 118.091 115.700 0.136 0.000 2.558 36 S HA 0.047 4.517 4.470 -0.001 0.000 0.291 36 S C -2.113 172.668 174.600 0.300 0.000 1.306 36 S CA -1.353 56.941 58.200 0.157 0.000 1.056 36 S CB 0.280 63.470 63.200 -0.015 0.000 0.836 36 S HN 0.073 nan 8.310 nan 0.000 0.504 37 P HA 0.344 nan 4.420 nan 0.000 0.274 37 P C -1.170 176.301 177.300 0.284 0.000 1.256 37 P CA -0.464 62.767 63.100 0.220 0.000 0.795 37 P CB 0.778 32.564 31.700 0.144 0.000 1.038 38 S N -1.790 113.991 115.700 0.135 0.000 2.547 38 S HA 0.365 4.835 4.470 -0.001 0.000 0.270 38 S C -0.574 173.982 174.600 -0.074 0.000 1.150 38 S CA -0.856 57.347 58.200 0.004 0.000 0.850 38 S CB 0.829 63.873 63.200 -0.261 0.000 1.118 38 S HN 0.435 nan 8.310 nan 0.000 0.461 39 S N 2.092 117.716 115.700 -0.127 0.000 2.525 39 S HA 0.375 4.845 4.470 -0.001 0.000 0.285 39 S C 1.281 175.816 174.600 -0.107 0.000 1.283 39 S CA 1.112 59.259 58.200 -0.088 0.000 1.072 39 S CB -1.080 62.141 63.200 0.034 0.000 0.867 39 S HN 2.490 nan 8.310 nan 0.000 0.492 40 T N 1.733 116.227 114.554 -0.099 0.000 6.157 40 T HA -0.294 4.056 4.350 -0.001 0.000 0.281 40 T C 0.359 175.050 174.700 -0.015 0.000 2.039 40 T CA 1.460 63.530 62.100 -0.050 0.000 3.312 40 T CB -2.804 66.060 68.868 -0.008 0.000 1.589 40 T HN 1.378 nan 8.240 nan 0.000 1.129 41 N N -0.084 118.590 118.700 -0.044 0.000 2.725 41 N HA -0.236 4.503 4.740 -0.001 0.000 0.249 41 N C 1.067 176.513 175.510 -0.105 0.000 1.103 41 N CA 2.015 55.029 53.050 -0.059 0.000 0.707 41 N CB -1.462 37.016 38.487 -0.015 0.000 1.043 41 N HN 1.265 nan 8.380 nan 0.000 0.553 42 S N -0.856 114.752 115.700 -0.153 0.000 2.402 42 S HA -0.159 4.311 4.470 -0.001 0.000 0.229 42 S C 0.738 175.239 174.600 -0.165 0.000 1.021 42 S CA 1.179 59.310 58.200 -0.116 0.000 0.974 42 S CB -0.234 62.850 63.200 -0.193 0.000 0.800 42 S HN 0.524 nan 8.310 nan 0.000 0.484 43 Q N 1.343 120.786 119.800 -0.594 0.000 2.423 43 Q HA -0.108 4.231 4.340 -0.001 0.000 0.332 43 Q C -2.297 173.112 176.000 -0.984 0.000 1.355 43 Q CA 0.493 55.528 55.803 -1.280 0.000 0.947 43 Q CB -1.521 26.869 28.738 -0.581 0.000 1.189 43 Q HN 0.593 nan 8.270 nan 0.000 0.418 44 P HA 0.056 nan 4.420 nan 0.000 0.218 44 P C -1.045 176.137 177.300 -0.196 0.000 1.793 44 P CA 0.267 63.077 63.100 -0.483 0.000 0.941 44 P CB -0.747 30.671 31.700 -0.470 0.000 1.919 45 W N -0.463 120.817 121.300 -0.033 0.000 3.083 45 W HA 0.688 5.347 4.660 -0.001 0.000 0.333 45 W C -1.696 174.529 176.519 -0.490 0.000 1.217 45 W CA -1.409 55.793 57.345 -0.237 0.000 1.170 45 W CB 0.264 29.486 29.460 -0.396 0.000 1.437 45 W HN 0.011 nan 8.180 nan 0.000 0.557 46 H N 0.363 118.980 119.070 -0.756 0.000 2.851 46 H HA 0.715 5.270 4.556 -0.001 0.000 0.372 46 H C -1.863 172.759 175.328 -1.176 0.000 1.158 46 H CA -1.199 54.224 56.048 -1.042 0.000 1.159 46 H CB 1.587 30.407 29.762 -1.568 0.000 1.757 46 H HN 0.314 nan 8.280 nan 0.000 0.546 47 F N 4.046 123.529 119.950 -0.778 0.000 2.518 47 F HA 0.411 4.937 4.527 -0.001 0.000 0.323 47 F C -0.539 174.960 175.800 -0.502 0.000 1.129 47 F CA -0.797 56.816 58.000 -0.646 0.000 0.920 47 F CB 1.085 39.609 39.000 -0.792 0.000 1.160 47 F HN 0.286 nan 8.300 nan 0.000 0.440 48 I N 3.626 124.030 120.570 -0.276 0.000 2.342 48 I HA 0.333 4.502 4.170 -0.001 0.000 0.291 48 I C -0.546 175.415 176.117 -0.259 0.000 1.010 48 I CA -0.594 60.543 61.300 -0.273 0.000 1.308 48 I CB 1.154 38.877 38.000 -0.462 0.000 1.400 48 I HN 0.277 nan 8.210 nan 0.000 0.488 49 V N 6.813 126.617 119.914 -0.184 0.000 2.275 49 V HA 0.511 4.631 4.120 -0.001 0.000 0.272 49 V C 0.386 176.414 176.094 -0.111 0.000 1.028 49 V CA -0.611 61.604 62.300 -0.142 0.000 0.810 49 V CB 0.931 32.699 31.823 -0.091 0.000 1.043 49 V HN 0.805 nan 8.190 nan 0.000 0.453 50 A N 3.613 126.351 122.820 -0.137 0.000 2.260 50 A HA 0.668 4.988 4.320 -0.001 0.000 0.308 50 A C 0.847 178.309 177.584 -0.203 0.000 1.254 50 A CA 0.182 52.143 52.037 -0.126 0.000 0.874 50 A CB 0.824 19.769 19.000 -0.092 0.000 1.153 50 A HN 1.020 nan 8.150 nan 0.000 0.527 51 S N 0.673 116.218 115.700 -0.258 0.000 2.728 51 S HA 0.122 4.591 4.470 -0.001 0.000 0.257 51 S C 0.703 175.148 174.600 -0.259 0.000 1.060 51 S CA 0.530 58.463 58.200 -0.446 0.000 1.126 51 S CB -0.557 62.130 63.200 -0.855 0.000 1.099 51 S HN 1.058 nan 8.310 nan 0.000 0.617 52 T N 1.177 115.643 114.554 -0.148 0.000 2.899 52 T HA 0.419 4.769 4.350 -0.001 0.000 0.284 52 T C 1.044 175.701 174.700 -0.070 0.000 1.004 52 T CA -0.141 61.907 62.100 -0.088 0.000 1.043 52 T CB 1.309 70.146 68.868 -0.051 0.000 1.013 52 T HN 0.383 nan 8.240 nan 0.000 0.518 53 E N 0.679 120.849 120.200 -0.050 0.000 2.153 53 E HA -0.184 4.166 4.350 -0.001 0.000 0.194 53 E C 1.435 178.021 176.600 -0.023 0.000 0.988 53 E CA 1.003 57.382 56.400 -0.035 0.000 0.811 53 E CB -0.227 29.458 29.700 -0.025 0.000 0.746 53 E HN 0.681 nan 8.360 nan 0.000 0.466 54 E N 1.276 121.464 120.200 -0.020 0.000 2.047 54 E HA -0.053 4.297 4.350 -0.001 0.000 0.191 54 E C 2.226 178.827 176.600 0.001 0.000 0.987 54 E CA 1.324 57.716 56.400 -0.015 0.000 0.799 54 E CB -0.881 28.808 29.700 -0.018 0.000 0.752 54 E HN 0.426 nan 8.360 nan 0.000 0.449 55 G N 1.336 110.144 108.800 0.012 0.000 2.421 55 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.216 55 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.216 55 G C 1.406 176.354 174.900 0.081 0.000 1.171 55 G CA 0.975 46.117 45.100 0.070 0.000 0.775 55 G HN 0.212 nan 8.290 nan 0.000 0.543 56 K N 0.635 121.037 120.400 0.004 0.000 2.097 56 K HA 0.091 4.411 4.320 -0.001 0.000 0.205 56 K C 2.887 179.494 176.600 0.011 0.000 1.050 56 K CA 0.872 57.151 56.287 -0.014 0.000 0.938 56 K CB -0.176 32.287 32.500 -0.061 0.000 0.718 56 K HN 0.275 nan 8.250 nan 0.000 0.442 57 A N 1.606 124.432 122.820 0.010 0.000 1.969 57 A HA -0.141 4.179 4.320 -0.001 0.000 0.218 57 A C 2.042 179.642 177.584 0.027 0.000 1.169 57 A CA 1.120 53.164 52.037 0.012 0.000 0.635 57 A CB -0.301 18.699 19.000 0.000 0.000 0.810 57 A HN 0.185 nan 8.150 nan 0.000 0.445 58 R N -0.741 119.783 120.500 0.039 0.000 2.092 58 R HA -0.061 4.279 4.340 -0.001 0.000 0.231 58 R C 1.997 178.407 176.300 0.184 0.000 1.119 58 R CA 1.385 57.501 56.100 0.026 0.000 0.970 58 R CB -0.380 29.861 30.300 -0.099 0.000 0.864 58 R HN 0.406 nan 8.270 nan 0.000 0.440 59 V N 0.730 120.797 119.914 0.256 0.000 2.358 59 V HA -0.185 3.935 4.120 -0.001 0.000 0.246 59 V C 2.295 178.440 176.094 0.085 0.000 1.047 59 V CA 1.866 64.278 62.300 0.186 0.000 1.035 59 V CB -0.604 31.224 31.823 0.008 0.000 0.658 59 V HN 0.379 nan 8.190 nan 0.000 0.452 60 A N -0.304 122.546 122.820 0.050 0.000 2.178 60 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 60 A C 2.169 179.786 177.584 0.055 0.000 1.157 60 A CA 1.510 53.567 52.037 0.034 0.000 0.689 60 A CB -0.485 18.526 19.000 0.019 0.000 0.787 60 A HN 0.590 nan 8.150 nan 0.000 0.465 61 K N 0.501 120.941 120.400 0.067 0.000 2.209 61 K HA -0.125 4.195 4.320 -0.001 0.000 0.204 61 K C 2.162 178.822 176.600 0.101 0.000 1.048 61 K CA 1.475 57.803 56.287 0.068 0.000 0.940 61 K CB -0.164 32.367 32.500 0.051 0.000 0.729 61 K HN 0.677 nan 8.250 nan 0.000 0.451 62 S N 0.600 116.382 115.700 0.137 0.000 2.453 62 S HA 0.013 4.483 4.470 -0.001 0.000 0.231 62 S C 1.341 176.065 174.600 0.207 0.000 1.005 62 S CA 0.401 58.722 58.200 0.201 0.000 0.949 62 S CB 0.010 63.397 63.200 0.311 0.000 0.774 62 S HN 0.194 nan 8.310 nan 0.000 0.510 63 A N 1.452 124.358 122.820 0.143 0.000 3.091 63 A HA 0.760 5.079 4.320 -0.001 0.000 0.264 63 A C 0.458 178.109 177.584 0.112 0.000 1.673 63 A CA -0.115 51.992 52.037 0.116 0.000 1.362 63 A CB -1.080 17.942 19.000 0.038 0.000 1.137 63 A HN 0.753 nan 8.150 nan 0.000 0.617 64 A N -0.101 122.808 122.820 0.148 0.000 2.386 64 A HA 0.897 5.216 4.320 -0.001 0.000 0.308 64 A C 1.090 178.716 177.584 0.071 0.000 1.128 64 A CA 0.126 52.222 52.037 0.099 0.000 0.789 64 A CB 0.454 19.507 19.000 0.088 0.000 1.325 64 A HN 2.281 nan 8.150 nan 0.000 0.437 65 G N 0.237 109.053 108.800 0.026 0.000 2.596 65 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.304 65 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.304 65 G C 1.120 175.996 174.900 -0.040 0.000 1.189 65 G CA 1.403 46.487 45.100 -0.026 0.000 0.986 65 G HN 1.495 nan 8.290 nan 0.000 0.548 66 T N 0.450 114.899 114.554 -0.175 0.000 2.881 66 T HA -0.051 4.298 4.350 -0.001 0.000 0.270 66 T C 1.836 176.573 174.700 0.061 0.000 1.068 66 T CA 2.271 64.281 62.100 -0.151 0.000 1.131 66 T CB -0.218 68.390 68.868 -0.433 0.000 0.871 66 T HN 0.455 nan 8.240 nan 0.000 0.479 67 Y N 0.378 120.714 120.300 0.061 0.000 2.462 67 Y HA 0.380 4.930 4.550 -0.001 0.000 0.293 67 Y C 1.986 177.735 175.900 -0.251 0.000 1.195 67 Y CA -1.440 56.539 58.100 -0.201 0.000 1.276 67 Y CB -1.027 37.353 38.460 -0.133 0.000 1.082 67 Y HN 0.024 nan 8.280 nan 0.000 0.514 68 V N 0.930 120.889 119.914 0.076 0.000 2.490 68 V HA -0.307 3.813 4.120 -0.001 0.000 0.250 68 V C 2.257 178.411 176.094 0.100 0.000 1.061 68 V CA 1.983 64.331 62.300 0.081 0.000 1.064 68 V CB -0.663 31.222 31.823 0.103 0.000 0.670 68 V HN 0.513 nan 8.190 nan 0.000 0.461 69 F N 0.760 120.791 119.950 0.135 0.000 2.236 69 F HA -0.132 4.395 4.527 -0.000 0.000 0.302 69 F C 1.797 177.685 175.800 0.147 0.000 1.073 69 F CA 1.819 59.900 58.000 0.134 0.000 1.336 69 F CB -1.054 38.028 39.000 0.136 0.000 1.040 69 F HN 0.210 nan 8.300 nan 0.000 0.507 70 N N 0.682 119.148 118.700 -0.391 0.000 2.398 70 N HA -0.067 4.672 4.740 -0.001 0.000 0.188 70 N C 1.699 177.183 175.510 -0.044 0.000 1.122 70 N CA 0.632 53.559 53.050 -0.204 0.000 0.866 70 N CB -0.253 38.003 38.487 -0.385 0.000 0.970 70 N HN 0.648 nan 8.380 nan 0.000 0.462 71 E N 1.161 121.358 120.200 -0.005 0.000 2.031 71 E HA -0.188 4.162 4.350 -0.001 0.000 0.193 71 E C 1.791 178.420 176.600 0.049 0.000 0.994 71 E CA 1.006 57.422 56.400 0.027 0.000 0.800 71 E CB 0.160 29.885 29.700 0.043 0.000 0.752 71 E HN 0.003 nan 8.360 nan 0.000 0.447 72 R N 0.848 121.398 120.500 0.083 0.000 2.120 72 R HA -0.095 4.245 4.340 -0.001 0.000 0.234 72 R C 2.091 178.473 176.300 0.136 0.000 1.123 72 R CA 1.587 57.749 56.100 0.104 0.000 0.975 72 R CB 0.003 30.378 30.300 0.125 0.000 0.866 72 R HN 0.090 nan 8.270 nan 0.000 0.446 73 K N -0.683 119.815 120.400 0.165 0.000 2.097 73 K HA -0.120 4.199 4.320 -0.001 0.000 0.206 73 K C 1.978 178.617 176.600 0.066 0.000 1.049 73 K CA 1.971 58.412 56.287 0.257 0.000 0.933 73 K CB -0.092 32.556 32.500 0.246 0.000 0.717 73 K HN 0.207 nan 8.250 nan 0.000 0.442 74 M N 0.103 119.703 119.600 0.000 0.000 2.288 74 M HA -0.069 4.411 4.480 -0.001 0.000 0.266 74 M C 1.822 178.071 176.300 -0.085 0.000 1.072 74 M CA 1.258 56.511 55.300 -0.079 0.000 1.132 74 M CB 0.023 32.583 32.600 -0.066 0.000 1.386 74 M HN 0.064 nan 8.290 nan 0.000 0.432 75 L N -0.570 120.636 121.223 -0.030 0.000 2.209 75 L HA -0.090 4.249 4.340 -0.001 0.000 0.207 75 L C 1.489 178.344 176.870 -0.026 0.000 1.094 75 L CA 0.557 55.383 54.840 -0.024 0.000 0.790 75 L CB -0.340 41.725 42.059 0.010 0.000 0.932 75 L HN 0.186 nan 8.230 nan 0.000 0.447 76 D N 0.379 120.782 120.400 0.006 0.000 2.305 76 D HA 0.099 4.739 4.640 -0.001 0.000 0.206 76 D C 1.083 177.366 176.300 -0.028 0.000 0.974 76 D CA 0.380 54.407 54.000 0.046 0.000 0.871 76 D CB 0.126 41.022 40.800 0.159 0.000 0.947 76 D HN 0.202 nan 8.370 nan 0.000 0.516 77 A N 0.312 122.956 122.820 -0.292 0.000 2.366 77 A HA 0.235 4.555 4.320 -0.001 0.000 0.250 77 A C 1.666 179.105 177.584 -0.241 0.000 1.099 77 A CA 0.231 51.923 52.037 -0.575 0.000 0.794 77 A CB 0.669 18.999 19.000 -1.117 0.000 1.056 77 A HN 0.065 nan 8.150 nan 0.000 0.499 78 S N -0.566 115.045 115.700 -0.148 0.000 2.336 78 S HA -0.016 4.453 4.470 -0.001 0.000 0.216 78 S C 0.532 175.090 174.600 -0.070 0.000 1.032 78 S CA 1.194 59.392 58.200 -0.003 0.000 0.973 78 S CB -0.406 62.888 63.200 0.155 0.000 0.888 78 S HN 0.771 nan 8.310 nan 0.000 0.455 79 H N -0.563 118.411 119.070 -0.160 0.000 2.538 79 H HA 0.636 5.192 4.556 -0.000 0.000 0.353 79 H C -1.176 174.052 175.328 -0.166 0.000 1.109 79 H CA -0.498 55.469 56.048 -0.134 0.000 1.192 79 H CB 1.832 31.538 29.762 -0.093 0.000 1.555 79 H HN 0.060 nan 8.280 nan 0.000 0.518 80 V N 4.147 124.012 119.914 -0.082 0.000 2.448 80 V HA 0.344 4.463 4.120 -0.001 0.000 0.295 80 V C -0.451 175.562 176.094 -0.134 0.000 1.025 80 V CA -0.762 61.462 62.300 -0.126 0.000 0.859 80 V CB 1.734 33.462 31.823 -0.158 0.000 0.988 80 V HN 0.490 nan 8.190 nan 0.000 0.431 81 V N 5.498 125.332 119.914 -0.133 0.000 2.459 81 V HA 0.496 4.615 4.120 -0.001 0.000 0.295 81 V C -0.245 175.717 176.094 -0.219 0.000 1.029 81 V CA -0.597 61.556 62.300 -0.244 0.000 0.874 81 V CB 2.008 33.600 31.823 -0.385 0.000 0.985 81 V HN 0.619 nan 8.190 nan 0.000 0.438 82 V N 5.178 124.911 119.914 -0.301 0.000 2.357 82 V HA 0.463 4.583 4.120 -0.001 0.000 0.284 82 V C -0.628 175.331 176.094 -0.226 0.000 1.018 82 V CA -0.479 61.669 62.300 -0.253 0.000 0.841 82 V CB 1.141 32.754 31.823 -0.348 0.000 0.991 82 V HN 0.641 nan 8.190 nan 0.000 0.437 83 F N 3.634 123.468 119.950 -0.193 0.000 2.404 83 F HA 0.519 5.045 4.527 -0.001 0.000 0.358 83 F C 0.559 176.281 175.800 -0.129 0.000 1.120 83 F CA -0.291 57.638 58.000 -0.119 0.000 1.144 83 F CB 0.866 39.781 39.000 -0.142 0.000 1.133 83 F HN 0.419 nan 8.300 nan 0.000 0.495 84 C N 2.500 121.746 119.300 -0.090 0.000 2.493 84 C HA 0.917 5.377 4.460 -0.001 0.000 0.326 84 C C 0.268 175.303 174.990 0.075 0.000 1.200 84 C CA -1.046 57.965 59.018 -0.013 0.000 1.739 84 C CB 0.810 28.511 27.740 -0.066 0.000 2.300 84 C HN 0.924 nan 8.230 nan 0.000 0.500 85 A N 1.965 124.884 122.820 0.165 0.000 2.320 85 A HA 0.680 4.999 4.320 -0.001 0.000 0.334 85 A C -0.357 177.315 177.584 0.148 0.000 1.147 85 A CA -0.560 51.572 52.037 0.157 0.000 0.820 85 A CB 0.527 19.586 19.000 0.097 0.000 1.218 85 A HN 0.892 nan 8.150 nan 0.000 0.482 86 K N 0.104 120.461 120.400 -0.072 0.000 2.380 86 K HA 0.182 4.502 4.320 -0.001 0.000 0.267 86 K C 1.136 177.570 176.600 -0.278 0.000 0.990 86 K CA 0.789 56.794 56.287 -0.469 0.000 0.946 86 K CB 0.513 32.613 32.500 -0.666 0.000 0.937 86 K HN 0.840 nan 8.250 nan 0.000 0.491 87 T N -1.663 112.712 114.554 -0.298 0.000 3.057 87 T HA 0.261 4.610 4.350 -0.001 0.000 0.254 87 T C 0.333 174.956 174.700 -0.128 0.000 1.094 87 T CA -0.149 61.859 62.100 -0.155 0.000 1.088 87 T CB 0.389 69.185 68.868 -0.120 0.000 0.934 87 T HN 0.502 nan 8.240 nan 0.000 0.497 88 A N 1.012 123.728 122.820 -0.172 0.000 2.517 88 A HA 0.731 5.051 4.320 -0.001 0.000 0.297 88 A C -1.018 176.495 177.584 -0.118 0.000 1.050 88 A CA -0.938 51.037 52.037 -0.102 0.000 0.694 88 A CB 1.384 20.336 19.000 -0.079 0.000 1.277 88 A HN 0.214 nan 8.150 nan 0.000 0.400 89 M N 3.594 123.178 119.600 -0.027 0.000 2.108 89 M HA 0.325 4.804 4.480 -0.001 0.000 0.347 89 M C -0.627 175.698 176.300 0.043 0.000 1.326 89 M CA -1.075 54.231 55.300 0.012 0.000 1.126 89 M CB -0.149 32.540 32.600 0.148 0.000 1.606 89 M HN 0.702 nan 8.290 nan 0.000 0.462 90 D N 2.467 122.895 120.400 0.046 0.000 2.217 90 D HA 0.234 4.874 4.640 -0.001 0.000 0.248 90 D C -0.238 176.147 176.300 0.141 0.000 1.008 90 D CA -0.463 53.581 54.000 0.075 0.000 0.914 90 D CB 0.847 41.678 40.800 0.052 0.000 1.182 90 D HN 0.431 nan 8.370 nan 0.000 0.451 91 D N 1.022 121.493 120.400 0.119 0.000 2.182 91 D HA -0.122 4.517 4.640 -0.001 0.000 0.201 91 D C 1.917 178.307 176.300 0.152 0.000 0.986 91 D CA 1.673 55.756 54.000 0.138 0.000 0.847 91 D CB -0.287 40.578 40.800 0.107 0.000 0.942 91 D HN 0.606 nan 8.370 nan 0.000 0.467 92 A N 0.169 123.072 122.820 0.137 0.000 1.969 92 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 92 A C 2.084 179.762 177.584 0.157 0.000 1.169 92 A CA 0.753 52.863 52.037 0.122 0.000 0.635 92 A CB -0.950 18.114 19.000 0.107 0.000 0.810 92 A HN 0.402 nan 8.150 nan 0.000 0.445 93 W N 0.643 121.955 121.300 0.020 0.000 2.409 93 W HA -0.107 4.552 4.660 -0.001 0.000 0.299 93 W C 1.631 178.172 176.519 0.037 0.000 1.203 93 W CA 1.367 58.719 57.345 0.012 0.000 1.298 93 W CB -0.263 29.186 29.460 -0.019 0.000 1.127 93 W HN 0.303 nan 8.180 nan 0.000 0.528 94 L N 0.511 121.886 121.223 0.253 0.000 2.043 94 L HA -0.264 4.076 4.340 -0.001 0.000 0.212 94 L C 2.372 179.342 176.870 0.167 0.000 1.075 94 L CA 1.733 56.696 54.840 0.206 0.000 0.752 94 L CB -0.935 41.264 42.059 0.234 0.000 0.891 94 L HN -0.035 nan 8.230 nan 0.000 0.432 95 E N -0.453 119.819 120.200 0.120 0.000 2.106 95 E HA -0.222 4.127 4.350 -0.001 0.000 0.192 95 E C 2.302 178.858 176.600 -0.073 0.000 0.984 95 E CA 0.604 56.999 56.400 -0.008 0.000 0.806 95 E CB -0.019 29.657 29.700 -0.041 0.000 0.750 95 E HN 0.301 nan 8.360 nan 0.000 0.458 96 R N 0.766 121.187 120.500 -0.131 0.000 2.081 96 R HA -0.141 4.198 4.340 -0.001 0.000 0.235 96 R C 2.130 178.287 176.300 -0.238 0.000 1.131 96 R CA 1.197 57.159 56.100 -0.231 0.000 0.960 96 R CB -0.127 29.922 30.300 -0.419 0.000 0.856 96 R HN 0.044 nan 8.270 nan 0.000 0.436 97 V N 0.285 120.048 119.914 -0.252 0.000 2.307 97 V HA -0.199 3.920 4.120 -0.001 0.000 0.245 97 V C 2.321 178.404 176.094 -0.018 0.000 1.045 97 V CA 1.668 63.867 62.300 -0.169 0.000 1.024 97 V CB -0.355 31.383 31.823 -0.142 0.000 0.651 97 V HN 0.270 nan 8.190 nan 0.000 0.449 98 V N 0.260 120.206 119.914 0.054 0.000 2.343 98 V HA -0.240 3.879 4.120 -0.001 0.000 0.247 98 V C 2.204 178.384 176.094 0.143 0.000 1.051 98 V CA 2.463 64.857 62.300 0.156 0.000 1.036 98 V CB -0.467 31.441 31.823 0.142 0.000 0.654 98 V HN 0.596 nan 8.190 nan 0.000 0.451 99 D N -0.785 119.632 120.400 0.027 0.000 2.178 99 D HA -0.166 4.474 4.640 -0.001 0.000 0.202 99 D C 2.092 178.406 176.300 0.023 0.000 0.974 99 D CA 1.321 55.334 54.000 0.021 0.000 0.841 99 D CB -0.191 40.589 40.800 -0.034 0.000 0.953 99 D HN 0.493 nan 8.370 nan 0.000 0.478 100 Q N 1.099 120.888 119.800 -0.018 0.000 2.119 100 Q HA -0.118 4.222 4.340 -0.001 0.000 0.201 100 Q C 1.712 177.697 176.000 -0.026 0.000 0.972 100 Q CA 1.345 57.126 55.803 -0.037 0.000 0.847 100 Q CB -0.066 28.621 28.738 -0.084 0.000 0.903 100 Q HN 0.318 nan 8.270 nan 0.000 0.433 101 E N -0.013 120.187 120.200 0.001 0.000 2.153 101 E HA -0.214 4.135 4.350 -0.001 0.000 0.194 101 E C 1.789 178.268 176.600 -0.202 0.000 0.988 101 E CA 1.092 57.422 56.400 -0.118 0.000 0.811 101 E CB -0.059 29.577 29.700 -0.107 0.000 0.746 101 E HN 0.567 nan 8.360 nan 0.000 0.466 102 E N 0.899 121.166 120.200 0.111 0.000 2.072 102 E HA -0.158 4.191 4.350 -0.001 0.000 0.191 102 E C 2.083 178.706 176.600 0.038 0.000 0.985 102 E CA 0.880 57.384 56.400 0.173 0.000 0.801 102 E CB -0.038 29.851 29.700 0.315 0.000 0.750 102 E HN 0.170 nan 8.360 nan 0.000 0.452 103 A N 1.283 124.115 122.820 0.020 0.000 1.978 103 A HA -0.182 4.137 4.320 -0.001 0.000 0.220 103 A C 1.653 179.225 177.584 -0.019 0.000 1.170 103 A CA 1.757 53.794 52.037 -0.000 0.000 0.636 103 A CB -0.358 18.638 19.000 -0.006 0.000 0.810 103 A HN 0.268 nan 8.150 nan 0.000 0.448 104 D N -1.010 119.364 120.400 -0.044 0.000 2.363 104 D HA 0.219 4.859 4.640 -0.001 0.000 0.226 104 D C 1.233 177.487 176.300 -0.077 0.000 1.020 104 D CA 1.086 55.054 54.000 -0.053 0.000 0.892 104 D CB -0.151 40.614 40.800 -0.058 0.000 0.900 104 D HN 0.621 nan 8.370 nan 0.000 0.531 105 G N 1.520 110.266 108.800 -0.091 0.000 2.212 105 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.255 105 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.255 105 G C 0.959 175.766 174.900 -0.156 0.000 1.062 105 G CA -0.119 44.929 45.100 -0.086 0.000 0.815 105 G HN 0.327 nan 8.290 nan 0.000 0.497 106 R N -1.413 118.885 120.500 -0.336 0.000 2.280 106 R HA 0.300 4.639 4.340 -0.001 0.000 0.195 106 R C -0.008 176.008 176.300 -0.473 0.000 0.935 106 R CA 0.510 56.326 56.100 -0.473 0.000 1.033 106 R CB 0.235 30.113 30.300 -0.704 0.000 0.964 106 R HN 0.367 nan 8.270 nan 0.000 0.489 107 F N -0.720 119.237 119.950 0.011 0.000 2.532 107 F HA 0.325 4.851 4.527 -0.001 0.000 0.321 107 F C 0.641 176.446 175.800 0.008 0.000 1.089 107 F CA -1.330 56.677 58.000 0.011 0.000 0.926 107 F CB 1.515 40.521 39.000 0.010 0.000 1.168 107 F HN -0.265 nan 8.300 nan 0.000 0.459 108 N N -0.733 118.082 118.700 0.191 0.000 2.322 108 N HA 0.081 4.821 4.740 -0.001 0.000 0.181 108 N C -0.094 175.467 175.510 0.085 0.000 1.088 108 N CA 0.427 53.538 53.050 0.102 0.000 0.885 108 N CB 0.565 39.095 38.487 0.072 0.000 1.013 108 N HN 0.706 nan 8.380 nan 0.000 0.472 109 T N -3.603 111.006 114.554 0.092 0.000 2.865 109 T HA 0.383 4.733 4.350 -0.001 0.000 0.294 109 T C -2.329 172.390 174.700 0.033 0.000 1.119 109 T CA -1.766 60.365 62.100 0.051 0.000 1.007 109 T CB 2.279 71.166 68.868 0.031 0.000 1.225 109 T HN -0.314 nan 8.240 nan 0.000 0.515 110 P HA 0.023 nan 4.420 nan 0.000 0.219 110 P C 0.941 178.201 177.300 -0.066 0.000 1.150 110 P CA 1.030 64.108 63.100 -0.037 0.000 0.814 110 P CB 0.095 31.779 31.700 -0.026 0.000 0.787 111 E N 0.416 120.592 120.200 -0.039 0.000 2.153 111 E HA -0.091 4.259 4.350 -0.001 0.000 0.194 111 E C 2.201 178.765 176.600 -0.060 0.000 0.988 111 E CA 1.469 57.844 56.400 -0.042 0.000 0.811 111 E CB -1.232 28.457 29.700 -0.017 0.000 0.746 111 E HN 0.211 nan 8.360 nan 0.000 0.466 112 A N 1.025 123.820 122.820 -0.041 0.000 1.930 112 A HA -0.195 4.125 4.320 -0.001 0.000 0.217 112 A C 2.075 179.486 177.584 -0.289 0.000 1.175 112 A CA 1.585 53.602 52.037 -0.032 0.000 0.627 112 A CB -0.365 18.709 19.000 0.123 0.000 0.815 112 A HN 0.143 nan 8.150 nan 0.000 0.443 113 K N -0.171 119.908 120.400 -0.535 0.000 2.025 113 K HA -0.070 4.249 4.320 -0.001 0.000 0.207 113 K C 2.191 178.491 176.600 -0.500 0.000 1.049 113 K CA 1.195 56.854 56.287 -1.046 0.000 0.933 113 K CB -0.355 31.701 32.500 -0.741 0.000 0.714 113 K HN 0.327 nan 8.250 nan 0.000 0.438 114 A N 1.173 123.847 122.820 -0.243 0.000 1.908 114 A HA -0.146 4.174 4.320 -0.001 0.000 0.218 114 A C 2.327 179.875 177.584 -0.059 0.000 1.181 114 A CA 2.036 54.014 52.037 -0.098 0.000 0.627 114 A CB -0.818 18.146 19.000 -0.060 0.000 0.818 114 A HN 0.515 nan 8.150 nan 0.000 0.445 115 A N 0.034 122.805 122.820 -0.082 0.000 1.933 115 A HA -0.212 4.108 4.320 -0.001 0.000 0.218 115 A C 2.094 179.664 177.584 -0.023 0.000 1.175 115 A CA 1.733 53.746 52.037 -0.040 0.000 0.628 115 A CB -0.675 18.311 19.000 -0.024 0.000 0.814 115 A HN 0.665 nan 8.150 nan 0.000 0.444 116 N N -0.936 117.730 118.700 -0.057 0.000 2.106 116 N HA -0.237 4.502 4.740 -0.001 0.000 0.188 116 N C 1.814 177.352 175.510 0.047 0.000 1.029 116 N CA 1.855 54.917 53.050 0.021 0.000 0.848 116 N CB -0.392 38.125 38.487 0.051 0.000 1.007 116 N HN 0.635 nan 8.380 nan 0.000 0.423 117 H N 1.260 120.278 119.070 -0.087 0.000 2.352 117 H HA -0.000 4.555 4.556 -0.001 0.000 0.299 117 H C 2.042 177.384 175.328 0.023 0.000 1.097 117 H CA 1.847 57.877 56.048 -0.029 0.000 1.311 117 H CB 0.055 29.777 29.762 -0.066 0.000 1.377 117 H HN 0.146 nan 8.280 nan 0.000 0.504 118 K N -0.831 119.535 120.400 -0.056 0.000 2.057 118 K HA -0.080 4.239 4.320 -0.001 0.000 0.207 118 K C 2.394 178.991 176.600 -0.005 0.000 1.049 118 K CA 1.034 57.285 56.287 -0.061 0.000 0.931 118 K CB -0.360 32.133 32.500 -0.012 0.000 0.714 118 K HN 0.469 nan 8.250 nan 0.000 0.440 119 G N 1.266 110.080 108.800 0.023 0.000 2.404 119 G HA2 -0.270 3.690 3.960 -0.001 0.000 0.215 119 G HA3 -0.270 3.690 3.960 -0.001 0.000 0.215 119 G C 1.521 176.514 174.900 0.155 0.000 1.174 119 G CA 0.584 45.736 45.100 0.086 0.000 0.780 119 G HN 0.240 nan 8.290 nan 0.000 0.537 120 R N -0.138 120.420 120.500 0.096 0.000 2.083 120 R HA -0.091 4.249 4.340 -0.001 0.000 0.237 120 R C 2.668 179.037 176.300 0.114 0.000 1.137 120 R CA 2.000 58.168 56.100 0.114 0.000 0.951 120 R CB -0.635 29.717 30.300 0.087 0.000 0.851 120 R HN 0.321 nan 8.270 nan 0.000 0.434 121 T N 0.191 114.736 114.554 -0.016 0.000 2.684 121 T HA -0.234 4.116 4.350 -0.001 0.000 0.267 121 T C 1.394 176.132 174.700 0.063 0.000 1.036 121 T CA 1.724 63.804 62.100 -0.032 0.000 1.148 121 T CB -0.550 68.203 68.868 -0.192 0.000 0.863 121 T HN 0.422 nan 8.240 nan 0.000 0.436 122 Y N 0.875 121.170 120.300 -0.008 0.000 2.097 122 Y HA -0.181 4.369 4.550 -0.001 0.000 0.282 122 Y C 2.096 178.004 175.900 0.012 0.000 1.152 122 Y CA 1.315 59.412 58.100 -0.005 0.000 1.136 122 Y CB -0.554 37.904 38.460 -0.003 0.000 0.975 122 Y HN 0.178 nan 8.280 nan 0.000 0.498 123 F N 0.555 120.482 119.950 -0.037 0.000 2.146 123 F HA -0.101 4.426 4.527 -0.001 0.000 0.298 123 F C 2.374 178.020 175.800 -0.256 0.000 1.096 123 F CA 1.274 59.179 58.000 -0.158 0.000 1.275 123 F CB -0.999 38.026 39.000 0.041 0.000 1.008 123 F HN 0.135 nan 8.300 nan 0.000 0.480 124 A N -0.241 122.679 122.820 0.166 0.000 1.933 124 A HA -0.190 4.130 4.320 -0.001 0.000 0.218 124 A C 1.971 179.531 177.584 -0.040 0.000 1.175 124 A CA 1.975 54.064 52.037 0.087 0.000 0.628 124 A CB -0.892 18.233 19.000 0.209 0.000 0.814 124 A HN 0.391 nan 8.150 nan 0.000 0.444 125 D N -0.864 119.474 120.400 -0.103 0.000 2.224 125 D HA -0.110 4.529 4.640 -0.001 0.000 0.205 125 D C 1.812 177.937 176.300 -0.292 0.000 0.965 125 D CA 1.063 54.966 54.000 -0.161 0.000 0.852 125 D CB -0.307 40.404 40.800 -0.148 0.000 0.947 125 D HN 0.557 nan 8.370 nan 0.000 0.494 126 M N 0.056 119.369 119.600 -0.478 0.000 2.149 126 M HA -0.197 4.283 4.480 -0.001 0.000 0.261 126 M C 1.752 177.689 176.300 -0.605 0.000 1.064 126 M CA 1.555 56.477 55.300 -0.631 0.000 1.102 126 M CB 0.051 32.118 32.600 -0.888 0.000 1.369 126 M HN 0.066 nan 8.290 nan 0.000 0.408 127 H N -0.088 118.732 119.070 -0.417 0.000 2.370 127 H HA -0.002 4.553 4.556 -0.001 0.000 0.304 127 H C 2.142 177.376 175.328 -0.158 0.000 1.055 127 H CA 1.690 57.547 56.048 -0.319 0.000 1.373 127 H CB -0.262 29.230 29.762 -0.450 0.000 1.423 127 H HN 0.550 nan 8.280 nan 0.000 0.533 128 R N 1.007 121.505 120.500 -0.004 0.000 2.161 128 R HA 0.027 4.367 4.340 -0.001 0.000 0.213 128 R C 1.497 177.776 176.300 -0.035 0.000 1.055 128 R CA 0.992 57.098 56.100 0.009 0.000 0.996 128 R CB -0.206 30.118 30.300 0.040 0.000 0.901 128 R HN 0.027 nan 8.270 nan 0.000 0.456 129 V N 1.271 121.136 119.914 -0.082 0.000 2.721 129 V HA -0.039 4.081 4.120 -0.001 0.000 0.236 129 V C 1.423 177.454 176.094 -0.104 0.000 1.116 129 V CA 1.207 63.457 62.300 -0.083 0.000 1.148 129 V CB 0.106 31.875 31.823 -0.089 0.000 0.886 129 V HN 0.164 nan 8.190 nan 0.000 0.490 130 D N 0.680 120.986 120.400 -0.157 0.000 2.120 130 D HA -0.001 4.639 4.640 -0.001 0.000 0.202 130 D C 2.015 178.227 176.300 -0.147 0.000 0.972 130 D CA 1.253 55.154 54.000 -0.165 0.000 0.837 130 D CB 0.036 40.700 40.800 -0.227 0.000 0.989 130 D HN 0.290 nan 8.370 nan 0.000 0.469 131 L N -0.214 120.905 121.223 -0.172 0.000 2.416 131 L HA 0.129 4.469 4.340 -0.001 0.000 0.216 131 L C 0.299 177.137 176.870 -0.053 0.000 1.098 131 L CA 0.020 54.786 54.840 -0.123 0.000 0.840 131 L CB -0.081 41.877 42.059 -0.168 0.000 0.981 131 L HN -0.090 nan 8.230 nan 0.000 0.462 132 K N 1.589 121.966 120.400 -0.039 0.000 3.148 132 K HA -0.203 4.116 4.320 -0.001 0.000 0.267 132 K C -0.204 176.415 176.600 0.032 0.000 0.996 132 K CA 0.809 57.094 56.287 -0.004 0.000 0.737 132 K CB -1.240 31.253 32.500 -0.012 0.000 1.308 132 K HN 0.520 nan 8.250 nan 0.000 0.470 133 D N -0.858 119.588 120.400 0.077 0.000 2.673 133 D HA -0.032 4.608 4.640 -0.001 0.000 0.278 133 D C 0.750 177.157 176.300 0.177 0.000 1.393 133 D CA 0.036 54.106 54.000 0.117 0.000 0.805 133 D CB 0.166 41.042 40.800 0.126 0.000 1.110 133 D HN 0.264 nan 8.370 nan 0.000 0.476 134 D N 1.647 122.149 120.400 0.170 0.000 2.178 134 D HA -0.247 4.393 4.640 -0.001 0.000 0.201 134 D C 1.241 177.648 176.300 0.177 0.000 0.980 134 D CA 1.130 55.275 54.000 0.240 0.000 0.842 134 D CB -0.191 40.737 40.800 0.213 0.000 0.948 134 D HN 0.332 nan 8.370 nan 0.000 0.472 135 D N 0.942 121.399 120.400 0.094 0.000 2.104 135 D HA -0.248 4.391 4.640 -0.001 0.000 0.194 135 D C 1.910 178.249 176.300 0.066 0.000 0.994 135 D CA 1.203 55.232 54.000 0.048 0.000 0.830 135 D CB -0.624 40.194 40.800 0.029 0.000 0.959 135 D HN 0.167 nan 8.370 nan 0.000 0.452 136 Q N -0.654 119.202 119.800 0.093 0.000 2.119 136 Q HA -0.092 4.248 4.340 -0.001 0.000 0.201 136 Q C 2.047 178.123 176.000 0.127 0.000 0.972 136 Q CA 0.869 56.728 55.803 0.093 0.000 0.847 136 Q CB -0.646 28.143 28.738 0.086 0.000 0.903 136 Q HN 0.539 nan 8.270 nan 0.000 0.433 137 W N 1.322 122.573 121.300 -0.081 0.000 2.358 137 W HA -0.115 4.545 4.660 -0.000 0.000 0.303 137 W C 1.907 178.369 176.519 -0.094 0.000 1.208 137 W CA 1.447 58.691 57.345 -0.168 0.000 1.274 137 W CB -0.306 28.842 29.460 -0.521 0.000 1.138 137 W HN 0.053 nan 8.180 nan 0.000 0.515 138 M N 0.108 119.605 119.600 -0.172 0.000 2.175 138 M HA -0.095 4.384 4.480 -0.001 0.000 0.264 138 M C 2.317 178.548 176.300 -0.116 0.000 1.063 138 M CA 1.727 56.837 55.300 -0.317 0.000 1.119 138 M CB -0.848 31.615 32.600 -0.228 0.000 1.377 138 M HN 0.104 nan 8.290 nan 0.000 0.415 139 A N 0.808 123.629 122.820 0.003 0.000 1.933 139 A HA -0.170 4.150 4.320 -0.001 0.000 0.218 139 A C 2.084 179.772 177.584 0.174 0.000 1.175 139 A CA 1.661 53.769 52.037 0.119 0.000 0.628 139 A CB -0.468 18.607 19.000 0.125 0.000 0.814 139 A HN 0.418 nan 8.150 nan 0.000 0.444 140 K N -0.502 119.939 120.400 0.069 0.000 2.097 140 K HA -0.140 4.179 4.320 -0.001 0.000 0.206 140 K C 2.153 178.816 176.600 0.106 0.000 1.049 140 K CA 1.381 57.715 56.287 0.078 0.000 0.933 140 K CB -0.105 32.427 32.500 0.053 0.000 0.717 140 K HN 0.409 nan 8.250 nan 0.000 0.442 141 Q N 0.303 120.110 119.800 0.011 0.000 2.167 141 Q HA -0.081 4.258 4.340 -0.001 0.000 0.202 141 Q C 2.213 178.410 176.000 0.327 0.000 0.970 141 Q CA 0.990 56.844 55.803 0.085 0.000 0.855 141 Q CB -0.341 28.319 28.738 -0.130 0.000 0.911 141 Q HN 0.160 nan 8.270 nan 0.000 0.438 142 V N -0.050 120.059 119.914 0.325 0.000 2.379 142 V HA -0.224 3.896 4.120 -0.001 0.000 0.245 142 V C 1.848 178.039 176.094 0.161 0.000 1.044 142 V CA 1.406 63.917 62.300 0.351 0.000 1.036 142 V CB -0.706 31.293 31.823 0.293 0.000 0.664 142 V HN 0.214 nan 8.190 nan 0.000 0.453 143 Y N -0.331 120.004 120.300 0.058 0.000 2.293 143 Y HA -0.152 4.397 4.550 -0.001 0.000 0.291 143 Y C 2.231 178.127 175.900 -0.008 0.000 1.137 143 Y CA 1.549 59.638 58.100 -0.018 0.000 1.202 143 Y CB -0.173 38.287 38.460 0.000 0.000 0.990 143 Y HN 0.158 nan 8.280 nan 0.000 0.537 144 L N -0.083 121.256 121.223 0.193 0.000 2.056 144 L HA -0.247 4.093 4.340 -0.001 0.000 0.207 144 L C 2.410 179.342 176.870 0.102 0.000 1.078 144 L CA 1.568 56.495 54.840 0.145 0.000 0.749 144 L CB -0.433 41.723 42.059 0.162 0.000 0.901 144 L HN 0.215 nan 8.230 nan 0.000 0.433 145 N N -0.045 118.720 118.700 0.108 0.000 2.084 145 N HA -0.181 4.558 4.740 -0.001 0.000 0.190 145 N C 1.756 177.251 175.510 -0.026 0.000 1.030 145 N CA 2.028 55.088 53.050 0.017 0.000 0.849 145 N CB -0.298 38.114 38.487 -0.126 0.000 1.012 145 N HN 0.259 nan 8.380 nan 0.000 0.423 146 V N 0.906 120.666 119.914 -0.256 0.000 2.282 146 V HA -0.215 3.904 4.120 -0.001 0.000 0.249 146 V C 2.554 178.555 176.094 -0.154 0.000 1.057 146 V CA 2.082 64.064 62.300 -0.531 0.000 1.032 146 V CB -1.457 29.866 31.823 -0.833 0.000 0.645 146 V HN 0.466 nan 8.190 nan 0.000 0.447 147 G N -0.113 108.645 108.800 -0.071 0.000 2.491 147 G HA2 -0.425 3.535 3.960 -0.001 0.000 0.218 147 G HA3 -0.425 3.535 3.960 -0.001 0.000 0.218 147 G C 1.417 176.329 174.900 0.020 0.000 1.180 147 G CA 1.511 46.609 45.100 -0.003 0.000 0.774 147 G HN 0.594 nan 8.290 nan 0.000 0.562 148 N N -0.437 118.289 118.700 0.043 0.000 2.069 148 N HA -0.151 4.589 4.740 -0.001 0.000 0.191 148 N C 1.894 177.449 175.510 0.075 0.000 1.031 148 N CA 1.570 54.653 53.050 0.055 0.000 0.852 148 N CB -0.354 38.173 38.487 0.067 0.000 1.018 148 N HN 0.265 nan 8.380 nan 0.000 0.423 149 F N 0.758 120.667 119.950 -0.068 0.000 2.146 149 F HA 0.034 4.561 4.527 -0.001 0.000 0.298 149 F C 1.796 177.556 175.800 -0.067 0.000 1.096 149 F CA 1.068 59.032 58.000 -0.061 0.000 1.275 149 F CB -0.219 38.791 39.000 0.017 0.000 1.008 149 F HN 0.074 nan 8.300 nan 0.000 0.480 150 L N -0.673 120.559 121.223 0.015 0.000 2.131 150 L HA -0.198 4.141 4.340 -0.001 0.000 0.210 150 L C 2.325 179.119 176.870 -0.126 0.000 1.092 150 L CA 0.705 55.492 54.840 -0.088 0.000 0.759 150 L CB -0.728 41.307 42.059 -0.039 0.000 0.903 150 L HN 0.250 nan 8.230 nan 0.000 0.435 151 L N 0.033 121.205 121.223 -0.085 0.000 2.044 151 L HA 0.008 4.348 4.340 -0.001 0.000 0.205 151 L C 2.385 179.188 176.870 -0.112 0.000 1.075 151 L CA 1.980 56.774 54.840 -0.076 0.000 0.747 151 L CB -1.044 40.992 42.059 -0.038 0.000 0.903 151 L HN 0.098 nan 8.230 nan 0.000 0.435 152 G N -0.562 108.154 108.800 -0.140 0.000 2.459 152 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 152 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 152 G C 1.625 176.378 174.900 -0.246 0.000 1.183 152 G CA 1.698 46.697 45.100 -0.169 0.000 0.776 152 G HN 0.483 nan 8.290 nan 0.000 0.552 153 V N -0.163 119.516 119.914 -0.392 0.000 2.427 153 V HA 0.079 4.199 4.120 -0.001 0.000 0.248 153 V C 2.698 178.657 176.094 -0.225 0.000 1.051 153 V CA 2.073 64.138 62.300 -0.391 0.000 1.048 153 V CB -1.227 30.244 31.823 -0.587 0.000 0.666 153 V HN 0.312 nan 8.190 nan 0.000 0.456 154 G N 0.362 109.054 108.800 -0.180 0.000 2.476 154 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.218 154 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.218 154 G C 1.731 176.583 174.900 -0.080 0.000 1.164 154 G CA 1.417 46.453 45.100 -0.107 0.000 0.768 154 G HN 0.976 nan 8.290 nan 0.000 0.560 155 A N 0.133 122.899 122.820 -0.090 0.000 2.067 155 A HA 0.201 4.520 4.320 -0.001 0.000 0.219 155 A C 2.352 179.896 177.584 -0.067 0.000 1.158 155 A CA 1.366 53.363 52.037 -0.067 0.000 0.661 155 A CB -0.267 18.694 19.000 -0.065 0.000 0.801 155 A HN 0.407 nan 8.150 nan 0.000 0.452 156 M N -1.432 118.113 119.600 -0.091 0.000 2.562 156 M HA 0.124 4.604 4.480 -0.001 0.000 0.257 156 M C 1.337 177.608 176.300 -0.048 0.000 1.099 156 M CA 0.918 56.170 55.300 -0.080 0.000 1.099 156 M CB 0.163 32.692 32.600 -0.117 0.000 1.427 156 M HN 0.619 nan 8.290 nan 0.000 0.489 157 G N 1.348 110.126 108.800 -0.037 0.000 2.131 157 G HA2 -0.202 3.757 3.960 -0.001 0.000 0.223 157 G HA3 -0.202 3.757 3.960 -0.001 0.000 0.223 157 G C -0.163 174.749 174.900 0.021 0.000 0.990 157 G CA -0.370 44.737 45.100 0.010 0.000 0.671 157 G HN 0.372 nan 8.290 nan 0.000 0.521 158 L N 0.161 121.346 121.223 -0.063 0.000 2.352 158 L HA 0.639 4.979 4.340 -0.001 0.000 0.269 158 L C 0.013 176.825 176.870 -0.096 0.000 1.034 158 L CA -1.226 53.529 54.840 -0.143 0.000 0.806 158 L CB 0.927 42.852 42.059 -0.223 0.000 1.244 158 L HN -0.039 nan 8.230 nan 0.000 0.447 159 D N 0.405 120.760 120.400 -0.076 0.000 2.277 159 D HA 0.732 5.372 4.640 -0.001 0.000 0.250 159 D C -0.537 175.794 176.300 0.053 0.000 1.032 159 D CA -0.048 53.934 54.000 -0.031 0.000 0.947 159 D CB 2.224 43.025 40.800 0.002 0.000 1.159 159 D HN 0.624 nan 8.370 nan 0.000 0.460 160 A N 0.254 123.068 122.820 -0.010 0.000 2.599 160 A HA 0.631 4.951 4.320 -0.001 0.000 0.290 160 A C -1.732 175.887 177.584 0.059 0.000 1.101 160 A CA -0.648 51.467 52.037 0.131 0.000 0.674 160 A CB 1.811 20.827 19.000 0.026 0.000 1.277 160 A HN 0.333 nan 8.150 nan 0.000 0.419 161 V N 1.432 121.436 119.914 0.149 0.000 2.777 161 V HA 0.718 4.837 4.120 -0.001 0.000 0.306 161 V C -2.901 173.223 176.094 0.050 0.000 1.112 161 V CA -1.887 60.449 62.300 0.061 0.000 0.917 161 V CB 2.714 34.585 31.823 0.081 0.000 1.018 161 V HN 0.776 nan 8.190 nan 0.000 0.426 162 P HA 0.496 nan 4.420 nan 0.000 0.286 162 P C -0.971 176.333 177.300 0.006 0.000 1.269 162 P CA -0.082 63.001 63.100 -0.029 0.000 0.787 162 P CB 0.951 32.612 31.700 -0.064 0.000 0.920 163 I N 2.854 123.423 120.570 -0.002 0.000 2.418 163 I HA 0.259 4.429 4.170 -0.001 0.000 0.287 163 I C 1.141 177.342 176.117 0.139 0.000 1.008 163 I CA -0.246 61.085 61.300 0.051 0.000 1.104 163 I CB 2.124 40.129 38.000 0.009 0.000 1.264 163 I HN 0.294 nan 8.210 nan 0.000 0.438 164 E N 3.647 123.937 120.200 0.150 0.000 2.431 164 E HA 0.107 4.457 4.350 -0.001 0.000 0.200 164 E C 1.183 177.739 176.600 -0.072 0.000 0.995 164 E CA -0.183 56.308 56.400 0.153 0.000 0.915 164 E CB 0.638 30.398 29.700 0.100 0.000 0.930 164 E HN 0.773 nan 8.360 nan 0.000 0.496 165 G N 1.988 110.721 108.800 -0.112 0.000 2.741 165 G HA2 0.366 4.326 3.960 -0.001 0.000 0.301 165 G HA3 0.366 4.326 3.960 -0.001 0.000 0.301 165 G C -0.562 173.879 174.900 -0.765 0.000 0.834 165 G CA -0.063 44.674 45.100 -0.605 0.000 1.683 165 G HN 0.107 nan 8.290 nan 0.000 0.506 166 F N -0.504 118.800 119.950 -1.077 0.000 2.719 166 F HA 0.508 5.035 4.527 -0.001 0.000 0.309 166 F C -1.522 174.109 175.800 -0.282 0.000 1.138 166 F CA -1.975 55.723 58.000 -0.503 0.000 0.943 166 F CB 1.452 40.313 39.000 -0.232 0.000 1.304 166 F HN 0.118 nan 8.300 nan 0.000 0.445 167 D N 1.889 122.297 120.400 0.013 0.000 2.380 167 D HA 0.426 5.065 4.640 -0.001 0.000 0.230 167 D C 0.873 177.193 176.300 0.032 0.000 1.154 167 D CA 0.349 54.361 54.000 0.021 0.000 0.859 167 D CB 1.950 42.855 40.800 0.175 0.000 1.045 167 D HN 0.864 nan 8.370 nan 0.000 0.495 168 A N 3.811 126.530 122.820 -0.168 0.000 1.969 168 A HA -0.047 4.273 4.320 -0.001 0.000 0.218 168 A C 2.066 179.720 177.584 0.116 0.000 1.169 168 A CA 1.576 53.648 52.037 0.058 0.000 0.635 168 A CB -0.193 18.793 19.000 -0.023 0.000 0.810 168 A HN 0.624 nan 8.150 nan 0.000 0.445 169 A N 0.141 123.001 122.820 0.068 0.000 1.898 169 A HA -0.058 4.261 4.320 -0.001 0.000 0.216 169 A C 2.093 179.733 177.584 0.093 0.000 1.181 169 A CA 1.436 53.516 52.037 0.073 0.000 0.620 169 A CB -0.559 18.471 19.000 0.049 0.000 0.819 169 A HN 0.491 nan 8.150 nan 0.000 0.442 170 I N -0.959 119.675 120.570 0.107 0.000 2.142 170 I HA -0.238 3.932 4.170 -0.001 0.000 0.240 170 I C 2.424 178.632 176.117 0.151 0.000 1.078 170 I CA 1.193 62.561 61.300 0.113 0.000 1.343 170 I CB -0.337 37.733 38.000 0.118 0.000 1.046 170 I HN 0.325 nan 8.210 nan 0.000 0.405 171 L N 0.893 122.245 121.223 0.215 0.000 2.042 171 L HA -0.251 4.089 4.340 -0.001 0.000 0.210 171 L C 1.938 178.968 176.870 0.266 0.000 1.076 171 L CA 2.022 57.025 54.840 0.271 0.000 0.749 171 L CB -0.921 41.314 42.059 0.294 0.000 0.893 171 L HN 0.194 nan 8.230 nan 0.000 0.432 172 D N -0.749 119.770 120.400 0.198 0.000 2.144 172 D HA -0.190 4.450 4.640 -0.001 0.000 0.199 172 D C 2.133 178.518 176.300 0.140 0.000 0.984 172 D CA 1.067 55.165 54.000 0.163 0.000 0.834 172 D CB 0.021 40.895 40.800 0.122 0.000 0.955 172 D HN 0.464 nan 8.370 nan 0.000 0.465 173 E N 0.257 120.521 120.200 0.108 0.000 2.051 173 E HA -0.211 4.139 4.350 -0.001 0.000 0.192 173 E C 1.816 178.440 176.600 0.039 0.000 0.991 173 E CA 0.911 57.350 56.400 0.064 0.000 0.799 173 E CB 0.136 29.865 29.700 0.048 0.000 0.748 173 E HN 0.034 nan 8.360 nan 0.000 0.449 174 E N 0.049 120.269 120.200 0.033 0.000 2.070 174 E HA -0.187 4.163 4.350 -0.001 0.000 0.197 174 E C 1.334 177.774 176.600 -0.267 0.000 1.004 174 E CA 1.525 57.848 56.400 -0.128 0.000 0.805 174 E CB -0.311 29.290 29.700 -0.165 0.000 0.744 174 E HN 0.242 nan 8.360 nan 0.000 0.451 175 F N -0.853 119.099 119.950 0.003 0.000 2.693 175 F HA 0.344 4.872 4.527 0.001 0.000 0.303 175 F C 1.304 177.099 175.800 -0.008 0.000 1.097 175 F CA 0.344 58.340 58.000 -0.008 0.000 1.330 175 F CB 0.539 39.528 39.000 -0.017 0.000 1.067 175 F HN 0.149 nan 8.300 nan 0.000 0.565 176 G N 1.406 110.278 108.800 0.120 0.000 2.350 176 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.298 176 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.298 176 G C 0.851 175.802 174.900 0.085 0.000 1.037 176 G CA 0.422 45.567 45.100 0.075 0.000 1.074 176 G HN 0.476 nan 8.290 nan 0.000 0.511 177 L N -1.072 120.216 121.223 0.109 0.000 2.131 177 L HA 0.062 4.402 4.340 -0.001 0.000 0.206 177 L C 2.897 179.826 176.870 0.099 0.000 1.087 177 L CA 1.553 56.461 54.840 0.113 0.000 0.767 177 L CB -0.345 41.788 42.059 0.124 0.000 0.917 177 L HN 0.322 nan 8.230 nan 0.000 0.441 178 K N 0.316 120.757 120.400 0.068 0.000 2.147 178 K HA -0.165 4.154 4.320 -0.001 0.000 0.205 178 K C 1.873 178.480 176.600 0.011 0.000 1.049 178 K CA 1.211 57.517 56.287 0.032 0.000 0.936 178 K CB -0.017 32.502 32.500 0.030 0.000 0.722 178 K HN 0.240 nan 8.250 nan 0.000 0.446 179 E N 0.928 121.140 120.200 0.021 0.000 2.208 179 E HA -0.085 4.264 4.350 -0.001 0.000 0.193 179 E C 1.232 177.838 176.600 0.009 0.000 0.988 179 E CA 0.974 57.380 56.400 0.010 0.000 0.828 179 E CB 0.075 29.784 29.700 0.015 0.000 0.763 179 E HN 0.157 nan 8.360 nan 0.000 0.478 180 K N -0.589 119.833 120.400 0.036 0.000 2.459 180 K HA 0.143 4.463 4.320 -0.001 0.000 0.193 180 K C 0.673 177.250 176.600 -0.039 0.000 1.030 180 K CA 0.518 56.844 56.287 0.065 0.000 1.026 180 K CB 0.406 32.991 32.500 0.141 0.000 0.809 180 K HN 0.236 nan 8.250 nan 0.000 0.504 181 G N 0.765 109.485 108.800 -0.133 0.000 2.142 181 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.225 181 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.225 181 G C -0.291 174.246 174.900 -0.604 0.000 1.015 181 G CA -0.317 44.571 45.100 -0.353 0.000 0.716 181 G HN 0.156 nan 8.290 nan 0.000 0.508 182 F N -0.875 119.012 119.950 -0.105 0.000 2.611 182 F HA 0.853 5.380 4.527 -0.001 0.000 0.324 182 F C 0.395 176.165 175.800 -0.050 0.000 1.061 182 F CA -0.417 57.521 58.000 -0.103 0.000 0.954 182 F CB 2.491 41.418 39.000 -0.122 0.000 1.301 182 F HN 0.070 nan 8.300 nan 0.000 0.482 183 T N 0.435 115.096 114.554 0.177 0.000 2.933 183 T HA 0.477 4.826 4.350 -0.001 0.000 0.305 183 T C -1.006 173.778 174.700 0.140 0.000 1.092 183 T CA -0.721 61.456 62.100 0.127 0.000 1.008 183 T CB 0.920 69.838 68.868 0.083 0.000 1.102 183 T HN 0.760 nan 8.240 nan 0.000 0.469 184 S N 4.368 120.158 115.700 0.150 0.000 2.565 184 S HA 0.510 4.979 4.470 -0.001 0.000 0.276 184 S C 0.785 175.548 174.600 0.271 0.000 1.326 184 S CA -0.652 57.650 58.200 0.170 0.000 1.045 184 S CB 0.714 64.017 63.200 0.172 0.000 0.918 184 S HN 0.688 nan 8.310 nan 0.000 0.505 185 L N 1.847 123.226 121.223 0.261 0.000 2.641 185 L HA 0.378 4.718 4.340 -0.001 0.000 0.207 185 L C -0.602 176.470 176.870 0.336 0.000 1.049 185 L CA -0.012 55.003 54.840 0.292 0.000 0.866 185 L CB 0.432 42.608 42.059 0.195 0.000 1.264 185 L HN 0.512 nan 8.230 nan 0.000 0.483 186 V N 0.457 120.434 119.914 0.104 0.000 2.841 186 V HA 0.444 4.563 4.120 -0.001 0.000 0.310 186 V C -0.615 175.377 176.094 -0.170 0.000 1.090 186 V CA -0.729 61.544 62.300 -0.046 0.000 0.930 186 V CB 2.717 34.317 31.823 -0.372 0.000 1.014 186 V HN -0.205 nan 8.190 nan 0.000 0.425 187 V N 4.147 123.867 119.914 -0.323 0.000 2.459 187 V HA 0.567 4.686 4.120 -0.001 0.000 0.295 187 V C -0.450 175.564 176.094 -0.133 0.000 1.029 187 V CA -0.540 61.563 62.300 -0.328 0.000 0.874 187 V CB 1.955 33.421 31.823 -0.595 0.000 0.985 187 V HN 0.622 nan 8.190 nan 0.000 0.438 188 V N 6.865 126.763 119.914 -0.027 0.000 2.340 188 V HA 0.344 4.464 4.120 -0.001 0.000 0.277 188 V C -2.569 173.540 176.094 0.025 0.000 1.017 188 V CA -1.792 60.538 62.300 0.050 0.000 0.820 188 V CB 1.631 33.574 31.823 0.201 0.000 1.028 188 V HN 0.729 nan 8.190 nan 0.000 0.436 189 P HA 0.330 nan 4.420 nan 0.000 0.275 189 P C -0.711 176.485 177.300 -0.172 0.000 1.227 189 P CA 0.013 62.992 63.100 -0.203 0.000 0.781 189 P CB 1.171 32.656 31.700 -0.358 0.000 0.906 190 V N 2.251 122.027 119.914 -0.230 0.000 2.789 190 V HA 0.905 5.025 4.120 -0.001 0.000 0.311 190 V C 0.616 176.600 176.094 -0.184 0.000 1.073 190 V CA 0.145 62.389 62.300 -0.093 0.000 0.921 190 V CB 1.623 33.432 31.823 -0.024 0.000 1.009 190 V HN 0.922 nan 8.190 nan 0.000 0.426 191 G N 2.411 111.195 108.800 -0.028 0.000 2.591 191 G HA2 0.251 4.211 3.960 -0.001 0.000 0.104 191 G HA3 0.251 4.211 3.960 -0.001 0.000 0.104 191 G C -1.446 173.337 174.900 -0.195 0.000 1.097 191 G CA -0.562 44.494 45.100 -0.074 0.000 1.076 191 G HN 0.631 nan 8.290 nan 0.000 0.485 192 H N 1.126 120.398 119.070 0.337 0.000 2.667 192 H HA 0.393 4.949 4.556 -0.001 0.000 0.353 192 H C -0.294 175.117 175.328 0.139 0.000 1.072 192 H CA -0.349 55.807 56.048 0.179 0.000 1.214 192 H CB 1.422 31.220 29.762 0.060 0.000 1.600 192 H HN 0.815 nan 8.280 nan 0.000 0.527 193 H N 1.204 120.322 119.070 0.079 0.000 2.679 193 H HA 0.251 4.806 4.556 -0.001 0.000 0.369 193 H C -0.206 175.136 175.328 0.022 0.000 1.178 193 H CA -0.193 55.810 56.048 -0.075 0.000 1.419 193 H CB 0.936 30.648 29.762 -0.084 0.000 1.458 193 H HN 0.563 nan 8.280 nan 0.000 0.605 194 S N 0.807 116.507 115.700 -0.001 0.000 2.768 194 S HA 0.257 4.727 4.470 -0.001 0.000 0.300 194 S C 1.524 176.149 174.600 0.042 0.000 1.122 194 S CA -0.258 57.928 58.200 -0.023 0.000 0.995 194 S CB 0.887 64.112 63.200 0.041 0.000 1.195 194 S HN 0.666 nan 8.310 nan 0.000 0.547 195 V N -1.341 118.592 119.914 0.031 0.000 2.867 195 V HA 0.001 4.120 4.120 -0.001 0.000 0.260 195 V C 1.593 177.738 176.094 0.085 0.000 1.099 195 V CA 1.498 63.833 62.300 0.058 0.000 1.122 195 V CB -1.212 30.631 31.823 0.033 0.000 0.708 195 V HN 0.755 nan 8.190 nan 0.000 0.490 196 E N 0.619 120.874 120.200 0.091 0.000 2.478 196 E HA 0.058 4.408 4.350 -0.001 0.000 0.194 196 E C 0.523 177.202 176.600 0.132 0.000 1.045 196 E CA 0.306 56.776 56.400 0.117 0.000 0.868 196 E CB -0.259 29.506 29.700 0.109 0.000 0.885 196 E HN 0.722 nan 8.360 nan 0.000 0.505 197 D N 0.855 121.304 120.400 0.081 0.000 2.416 197 D HA -0.049 4.591 4.640 -0.001 0.000 0.240 197 D C 0.989 177.240 176.300 -0.081 0.000 1.250 197 D CA -0.368 53.602 54.000 -0.051 0.000 0.967 197 D CB -0.295 40.486 40.800 -0.033 0.000 1.059 197 D HN -0.020 nan 8.370 nan 0.000 0.512 198 F N 2.684 122.639 119.950 0.009 0.000 2.269 198 F HA -0.085 4.441 4.527 -0.001 0.000 0.301 198 F C 1.611 177.385 175.800 -0.042 0.000 1.082 198 F CA 0.510 58.503 58.000 -0.012 0.000 1.360 198 F CB -0.813 38.188 39.000 0.002 0.000 1.041 198 F HN 0.211 nan 8.300 nan 0.000 0.512 199 N N 0.894 119.284 118.700 -0.518 0.000 2.457 199 N HA 0.023 4.762 4.740 -0.001 0.000 0.180 199 N C 1.817 177.124 175.510 -0.338 0.000 1.050 199 N CA 0.902 53.774 53.050 -0.296 0.000 0.906 199 N CB -0.299 37.996 38.487 -0.320 0.000 0.968 199 N HN 0.376 nan 8.380 nan 0.000 0.445 200 A N -0.723 121.769 122.820 -0.546 0.000 2.019 200 A HA -0.095 4.225 4.320 -0.001 0.000 0.219 200 A C 1.866 179.145 177.584 -0.509 0.000 1.164 200 A CA 1.938 53.394 52.037 -0.970 0.000 0.644 200 A CB -0.729 17.703 19.000 -0.947 0.000 0.805 200 A HN 0.473 nan 8.150 nan 0.000 0.449 201 T N -3.144 111.258 114.554 -0.254 0.000 3.085 201 T HA 0.541 4.890 4.350 -0.001 0.000 0.264 201 T C 0.233 174.885 174.700 -0.080 0.000 1.019 201 T CA -0.351 61.668 62.100 -0.134 0.000 0.910 201 T CB -0.280 68.550 68.868 -0.062 0.000 1.059 201 T HN 0.155 nan 8.240 nan 0.000 0.542 202 L N 2.439 123.615 121.223 -0.079 0.000 2.334 202 L HA 0.490 4.829 4.340 -0.001 0.000 0.277 202 L C -2.062 174.786 176.870 -0.037 0.000 1.075 202 L CA -2.449 52.377 54.840 -0.024 0.000 0.804 202 L CB 0.664 42.740 42.059 0.028 0.000 1.174 202 L HN 0.020 nan 8.230 nan 0.000 0.438 203 P HA 0.086 nan 4.420 nan 0.000 0.268 203 P C -1.027 176.270 177.300 -0.006 0.000 1.205 203 P CA -0.241 62.850 63.100 -0.015 0.000 0.771 203 P CB 0.327 32.024 31.700 -0.006 0.000 0.858 204 K N 0.989 121.385 120.400 -0.006 0.000 2.326 204 K HA 0.392 4.711 4.320 -0.001 0.000 0.275 204 K C 0.233 176.838 176.600 0.009 0.000 1.018 204 K CA -0.166 56.124 56.287 0.005 0.000 0.962 204 K CB 0.625 33.129 32.500 0.006 0.000 0.953 204 K HN 0.349 nan 8.250 nan 0.000 0.475 205 S N 2.138 117.847 115.700 0.014 0.000 2.521 205 S HA 0.537 5.007 4.470 -0.001 0.000 0.295 205 S C -1.174 173.435 174.600 0.015 0.000 1.098 205 S CA -0.905 57.303 58.200 0.014 0.000 0.999 205 S CB 0.790 64.000 63.200 0.016 0.000 1.034 205 S HN 0.472 nan 8.310 nan 0.000 0.483 206 R N 2.733 123.241 120.500 0.013 0.000 2.668 206 R HA 0.437 4.776 4.340 -0.001 0.000 0.272 206 R C -1.015 175.293 176.300 0.013 0.000 1.019 206 R CA -0.756 55.353 56.100 0.014 0.000 0.894 206 R CB 1.010 31.318 30.300 0.013 0.000 1.228 206 R HN 0.701 nan 8.270 nan 0.000 0.460 207 L N 3.518 124.750 121.223 0.014 0.000 2.483 207 L HA 0.187 4.526 4.340 -0.001 0.000 0.275 207 L C -1.431 175.446 176.870 0.011 0.000 1.220 207 L CA -1.182 53.665 54.840 0.012 0.000 0.833 207 L CB 0.107 42.174 42.059 0.013 0.000 1.102 207 L HN 0.309 nan 8.230 nan 0.000 0.490 208 P HA 0.069 nan 4.420 nan 0.000 0.271 208 P C 0.756 178.062 177.300 0.010 0.000 1.218 208 P CA -0.329 62.776 63.100 0.009 0.000 0.780 208 P CB 0.754 32.459 31.700 0.008 0.000 0.901 209 L N 1.282 122.511 121.223 0.010 0.000 2.127 209 L HA -0.221 4.118 4.340 -0.001 0.000 0.211 209 L C 2.421 179.297 176.870 0.010 0.000 1.089 209 L CA 2.127 56.973 54.840 0.010 0.000 0.757 209 L CB -0.889 41.176 42.059 0.010 0.000 0.899 209 L HN 0.480 nan 8.230 nan 0.000 0.434 210 S N -2.041 113.665 115.700 0.009 0.000 2.447 210 S HA -0.132 4.338 4.470 -0.001 0.000 0.233 210 S C 1.748 176.354 174.600 0.009 0.000 1.006 210 S CA 1.460 59.665 58.200 0.009 0.000 0.957 210 S CB -0.434 62.770 63.200 0.008 0.000 0.773 210 S HN 0.395 nan 8.310 nan 0.000 0.507 211 T N 2.649 117.209 114.554 0.010 0.000 3.010 211 T HA 0.294 4.644 4.350 -0.001 0.000 0.252 211 T C 1.764 176.471 174.700 0.012 0.000 1.047 211 T CA 0.881 62.988 62.100 0.010 0.000 1.140 211 T CB -0.310 68.564 68.868 0.010 0.000 0.885 211 T HN 0.711 nan 8.240 nan 0.000 0.464 212 I N -0.948 119.630 120.570 0.013 0.000 3.427 212 I HA 0.326 4.496 4.170 -0.001 0.000 0.288 212 I C 0.005 176.131 176.117 0.015 0.000 1.249 212 I CA -0.049 61.260 61.300 0.015 0.000 1.421 212 I CB 0.151 38.160 38.000 0.016 0.000 1.086 212 I HN -0.129 nan 8.210 nan 0.000 0.448 213 V N 1.056 120.978 119.914 0.014 0.000 2.680 213 V HA 0.450 4.570 4.120 -0.001 0.000 0.309 213 V C -0.330 175.773 176.094 0.014 0.000 1.052 213 V CA -0.329 61.980 62.300 0.015 0.000 0.908 213 V CB 1.802 33.633 31.823 0.015 0.000 1.001 213 V HN 0.203 nan 8.190 nan 0.000 0.431 214 T N 3.359 117.922 114.554 0.015 0.000 2.815 214 T HA 0.387 4.737 4.350 -0.001 0.000 0.289 214 T C -0.499 174.210 174.700 0.014 0.000 1.000 214 T CA -0.451 61.657 62.100 0.014 0.000 0.958 214 T CB 1.005 69.881 68.868 0.014 0.000 0.944 214 T HN 0.690 nan 8.240 nan 0.000 0.442 215 E N 1.852 122.060 120.200 0.013 0.000 2.167 215 E HA 0.501 4.851 4.350 -0.001 0.000 0.284 215 E C -0.672 175.936 176.600 0.012 0.000 1.016 215 E CA -0.428 55.980 56.400 0.013 0.000 0.817 215 E CB 0.818 30.524 29.700 0.012 0.000 1.080 215 E HN 0.559 nan 8.360 nan 0.000 0.397 216 C N 0.000 119.308 119.300 0.013 0.000 2.653 216 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 216 C CA 0.000 59.026 59.018 0.013 0.000 1.963 216 C CB 0.000 27.748 27.740 0.014 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568