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 3npx_1_A DATA FIRST_RESID 4 DATA SEQUENCE DLKASSLRAL KLMHLATANG DDTDEKVIAL CHQAKTPVGT TDAIFIYPRF DATA SEQUENCE IPIARKTLKE QGTPEIRIWT STNFPHGNDD IDIALAETRA AIAYGADGVA DATA SEQUENCE VVFPYRALMA GNEQVGFDLV KACKEACAAA NVLLSVIIET GELKDEALIR DATA SEQUENCE KASEISIKAG ADHIVTSTGK VAVGATPESA RIMMEVIRDM GVEKTVGFIP DATA SEQUENCE AGGVRTAEEA QKYLAIADEL FGADWADARH YAFGASSLLA SLLKALGYG 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 4 D HA 0.000 nan 4.640 nan 0.000 0.175 4 D C 0.000 176.305 176.300 0.008 0.000 2.045 4 D CA 0.000 54.004 54.000 0.007 0.000 0.868 4 D CB 0.000 40.806 40.800 0.009 0.000 0.688 5 L N 4.450 125.676 121.223 0.005 0.000 2.083 5 L HA 0.025 4.380 4.340 0.025 0.000 0.209 5 L C 2.108 178.981 176.870 0.006 0.000 1.083 5 L CA 1.845 56.687 54.840 0.004 0.000 0.752 5 L CB -0.132 41.927 42.059 0.000 0.000 0.899 5 L HN 0.335 nan 8.230 nan 0.000 0.433 6 K N -0.842 119.565 120.400 0.011 0.000 2.057 6 K HA -0.088 4.247 4.320 0.025 0.000 0.206 6 K C 2.089 178.700 176.600 0.018 0.000 1.050 6 K CA 1.238 57.536 56.287 0.018 0.000 0.935 6 K CB -0.351 32.163 32.500 0.023 0.000 0.715 6 K HN 0.451 nan 8.250 nan 0.000 0.439 7 A N 1.631 124.461 122.820 0.017 0.000 1.877 7 A HA -0.200 4.135 4.320 0.025 0.000 0.216 7 A C 2.242 179.836 177.584 0.017 0.000 1.186 7 A CA 2.310 54.358 52.037 0.018 0.000 0.620 7 A CB -0.736 18.274 19.000 0.017 0.000 0.822 7 A HN 0.420 nan 8.150 nan 0.000 0.443 8 S N -0.519 115.190 115.700 0.015 0.000 2.383 8 S HA -0.112 4.373 4.470 0.025 0.000 0.227 8 S C 2.015 176.617 174.600 0.003 0.000 1.026 8 S CA 1.567 59.777 58.200 0.018 0.000 0.981 8 S CB -0.634 62.578 63.200 0.021 0.000 0.818 8 S HN 0.430 nan 8.310 nan 0.000 0.472 9 S N 1.908 117.603 115.700 -0.009 0.000 2.368 9 S HA 0.067 4.553 4.470 0.025 0.000 0.224 9 S C 1.729 176.315 174.600 -0.024 0.000 1.029 9 S CA 1.111 59.292 58.200 -0.031 0.000 0.988 9 S CB -0.598 62.590 63.200 -0.019 0.000 0.838 9 S HN 0.431 nan 8.310 nan 0.000 0.462 10 L N 2.135 123.357 121.223 -0.001 0.000 2.046 10 L HA 0.026 4.381 4.340 0.025 0.000 0.208 10 L C 2.336 179.212 176.870 0.011 0.000 1.077 10 L CA 1.678 56.520 54.840 0.002 0.000 0.747 10 L CB -0.521 41.545 42.059 0.012 0.000 0.896 10 L HN 0.137 nan 8.230 nan 0.000 0.432 11 R N -0.692 119.821 120.500 0.022 0.000 2.091 11 R HA -0.187 4.168 4.340 0.025 0.000 0.238 11 R C 2.124 178.470 176.300 0.076 0.000 1.136 11 R CA 1.529 57.654 56.100 0.042 0.000 0.959 11 R CB -0.376 29.949 30.300 0.042 0.000 0.856 11 R HN 0.517 nan 8.270 nan 0.000 0.437 12 A N 1.072 123.927 122.820 0.058 0.000 1.898 12 A HA -0.139 4.196 4.320 0.025 0.000 0.216 12 A C 2.142 179.748 177.584 0.036 0.000 1.181 12 A CA 1.129 53.205 52.037 0.066 0.000 0.620 12 A CB -0.572 18.263 19.000 -0.274 0.000 0.819 12 A HN 0.453 nan 8.150 nan 0.000 0.442 13 L N -0.340 120.872 121.223 -0.018 0.000 2.012 13 L HA -0.215 4.140 4.340 0.025 0.000 0.210 13 L C 2.313 179.198 176.870 0.025 0.000 1.073 13 L CA 2.155 56.984 54.840 -0.017 0.000 0.748 13 L CB -0.277 41.761 42.059 -0.034 0.000 0.891 13 L HN 0.310 nan 8.230 nan 0.000 0.431 14 K N -0.432 119.989 120.400 0.036 0.000 2.283 14 K HA -0.086 4.249 4.320 0.025 0.000 0.202 14 K C 1.775 178.419 176.600 0.073 0.000 1.048 14 K CA 0.962 57.275 56.287 0.045 0.000 0.948 14 K CB -0.070 32.452 32.500 0.036 0.000 0.742 14 K HN 0.398 nan 8.250 nan 0.000 0.458 15 L N 0.427 121.718 121.223 0.113 0.000 2.592 15 L HA 0.135 4.490 4.340 0.025 0.000 0.227 15 L C 0.671 177.604 176.870 0.105 0.000 1.127 15 L CA -0.275 54.640 54.840 0.125 0.000 0.884 15 L CB -0.017 42.170 42.059 0.213 0.000 1.065 15 L HN 0.173 nan 8.230 nan 0.000 0.457 16 M N -0.124 119.551 119.600 0.125 0.000 2.239 16 M HA 0.030 4.526 4.480 0.025 0.000 0.348 16 M C -0.136 176.253 176.300 0.148 0.000 1.239 16 M CA 0.535 55.896 55.300 0.102 0.000 1.114 16 M CB 0.295 32.933 32.600 0.063 0.000 1.641 16 M HN 0.110 nan 8.290 nan 0.000 0.453 17 H N 3.460 122.454 119.070 -0.125 0.000 2.724 17 H HA 0.258 4.828 4.556 0.024 0.000 0.278 17 H C -0.837 174.450 175.328 -0.068 0.000 1.159 17 H CA -0.908 55.048 56.048 -0.153 0.000 1.254 17 H CB 0.675 30.214 29.762 -0.371 0.000 1.412 17 H HN 0.403 nan 8.280 nan 0.000 0.488 18 L N 3.488 124.765 121.223 0.089 0.000 2.360 18 L HA 0.357 4.712 4.340 0.025 0.000 0.276 18 L C -0.135 176.777 176.870 0.069 0.000 1.121 18 L CA 0.071 54.944 54.840 0.054 0.000 0.845 18 L CB 0.140 42.216 42.059 0.028 0.000 1.143 18 L HN 0.601 nan 8.230 nan 0.000 0.452 19 A N 2.917 125.777 122.820 0.068 0.000 2.322 19 A HA 0.750 5.085 4.320 0.025 0.000 0.327 19 A C -0.019 177.571 177.584 0.011 0.000 1.134 19 A CA -0.072 52.007 52.037 0.071 0.000 0.831 19 A CB 0.758 19.861 19.000 0.173 0.000 1.288 19 A HN 0.786 nan 8.150 nan 0.000 0.472 20 T N -1.244 113.294 114.554 -0.026 0.000 2.900 20 T HA 0.422 4.787 4.350 0.025 0.000 0.307 20 T C 1.302 176.001 174.700 -0.001 0.000 1.065 20 T CA 0.119 62.199 62.100 -0.033 0.000 1.105 20 T CB 0.970 69.798 68.868 -0.066 0.000 0.979 20 T HN 1.385 nan 8.240 nan 0.000 0.544 21 A N 2.612 125.431 122.820 -0.001 0.000 1.933 21 A HA -0.109 4.227 4.320 0.025 0.000 0.218 21 A C 1.982 179.580 177.584 0.024 0.000 1.175 21 A CA 1.642 53.685 52.037 0.010 0.000 0.628 21 A CB -0.876 18.128 19.000 0.006 0.000 0.814 21 A HN 0.980 nan 8.150 nan 0.000 0.444 22 N N -1.966 116.750 118.700 0.026 0.000 2.214 22 N HA 0.300 5.056 4.740 0.025 0.000 0.214 22 N C 0.877 176.428 175.510 0.070 0.000 1.132 22 N CA 0.784 53.860 53.050 0.044 0.000 0.856 22 N CB -0.223 38.287 38.487 0.038 0.000 1.020 22 N HN 0.705 nan 8.380 nan 0.000 0.509 23 G N -0.276 108.562 108.800 0.064 0.000 2.166 23 G HA2 -0.304 3.671 3.960 0.025 0.000 0.260 23 G HA3 -0.304 3.671 3.960 0.025 0.000 0.260 23 G C -0.751 174.230 174.900 0.135 0.000 0.986 23 G CA 0.497 45.650 45.100 0.087 0.000 0.683 23 G HN 0.532 nan 8.290 nan 0.000 0.527 24 D N 0.793 121.253 120.400 0.101 0.000 2.177 24 D HA 0.549 5.204 4.640 0.025 0.000 0.247 24 D C -0.463 175.843 176.300 0.010 0.000 1.063 24 D CA -0.257 53.815 54.000 0.120 0.000 0.867 24 D CB 0.899 41.740 40.800 0.069 0.000 1.168 24 D HN 0.086 nan 8.370 nan 0.000 0.445 25 D N 0.780 121.178 120.400 -0.003 0.000 2.350 25 D HA 0.506 5.161 4.640 0.025 0.000 0.245 25 D C -0.221 175.803 176.300 -0.459 0.000 1.036 25 D CA -0.430 53.353 54.000 -0.361 0.000 0.848 25 D CB 1.770 42.221 40.800 -0.582 0.000 1.307 25 D HN 0.359 nan 8.370 nan 0.000 0.469 26 T N -2.058 112.164 114.554 -0.552 0.000 2.865 26 T HA 0.296 4.662 4.350 0.025 0.000 0.294 26 T C 0.527 175.025 174.700 -0.337 0.000 1.119 26 T CA -0.716 61.218 62.100 -0.277 0.000 1.007 26 T CB 1.707 70.534 68.868 -0.068 0.000 1.225 26 T HN -0.085 nan 8.240 nan 0.000 0.515 27 D N 0.567 121.010 120.400 0.071 0.000 2.116 27 D HA -0.104 4.552 4.640 0.025 0.000 0.193 27 D C 1.785 178.060 176.300 -0.043 0.000 0.998 27 D CA 1.573 55.624 54.000 0.085 0.000 0.836 27 D CB -0.088 40.792 40.800 0.134 0.000 0.951 27 D HN 0.648 nan 8.370 nan 0.000 0.449 28 E N 0.577 120.754 120.200 -0.039 0.000 2.110 28 E HA -0.087 4.278 4.350 0.025 0.000 0.193 28 E C 2.006 178.553 176.600 -0.088 0.000 0.988 28 E CA 0.843 57.214 56.400 -0.047 0.000 0.804 28 E CB -0.109 29.578 29.700 -0.021 0.000 0.745 28 E HN 0.290 nan 8.360 nan 0.000 0.458 29 K N -0.144 120.179 120.400 -0.128 0.000 2.155 29 K HA -0.018 4.317 4.320 0.025 0.000 0.203 29 K C 1.991 178.478 176.600 -0.189 0.000 1.052 29 K CA 0.815 57.014 56.287 -0.146 0.000 0.948 29 K CB 0.056 32.463 32.500 -0.156 0.000 0.728 29 K HN -0.012 nan 8.250 nan 0.000 0.448 30 V N 1.534 121.296 119.914 -0.254 0.000 2.379 30 V HA -0.189 3.946 4.120 0.025 0.000 0.245 30 V C 2.081 178.056 176.094 -0.198 0.000 1.044 30 V CA 1.352 63.504 62.300 -0.247 0.000 1.036 30 V CB -0.281 31.362 31.823 -0.300 0.000 0.664 30 V HN 0.244 nan 8.190 nan 0.000 0.453 31 I N 0.637 121.094 120.570 -0.188 0.000 2.163 31 I HA -0.276 3.909 4.170 0.025 0.000 0.243 31 I C 2.675 178.535 176.117 -0.427 0.000 1.085 31 I CA 1.660 62.794 61.300 -0.277 0.000 1.347 31 I CB -0.569 37.327 38.000 -0.173 0.000 1.044 31 I HN 0.293 nan 8.210 nan 0.000 0.408 32 A N 0.505 123.191 122.820 -0.223 0.000 1.902 32 A HA -0.226 4.109 4.320 0.025 0.000 0.217 32 A C 2.256 179.773 177.584 -0.112 0.000 1.181 32 A CA 1.560 53.524 52.037 -0.121 0.000 0.623 32 A CB -0.842 18.133 19.000 -0.041 0.000 0.818 32 A HN 0.382 nan 8.150 nan 0.000 0.443 33 L N -0.095 121.051 121.223 -0.129 0.000 2.012 33 L HA -0.215 4.140 4.340 0.025 0.000 0.210 33 L C 2.539 179.356 176.870 -0.088 0.000 1.073 33 L CA 2.261 57.045 54.840 -0.094 0.000 0.748 33 L CB -0.847 41.146 42.059 -0.110 0.000 0.891 33 L HN 0.494 nan 8.230 nan 0.000 0.431 34 C N -0.731 118.476 119.300 -0.155 0.000 2.413 34 C HA -0.196 4.280 4.460 0.025 0.000 0.276 34 C C 2.641 177.613 174.990 -0.031 0.000 1.236 34 C CA 0.821 59.764 59.018 -0.125 0.000 1.735 34 C CB -1.471 26.154 27.740 -0.192 0.000 2.031 34 C HN 0.629 nan 8.230 nan 0.000 0.474 35 H N 0.092 119.150 119.070 -0.019 0.000 2.387 35 H HA -0.140 4.432 4.556 0.027 0.000 0.299 35 H C 2.226 177.542 175.328 -0.020 0.000 1.090 35 H CA 1.653 57.690 56.048 -0.017 0.000 1.332 35 H CB -0.829 28.924 29.762 -0.016 0.000 1.386 35 H HN 0.624 nan 8.280 nan 0.000 0.516 36 Q N 0.430 120.282 119.800 0.088 0.000 2.170 36 Q HA -0.065 4.290 4.340 0.025 0.000 0.203 36 Q C 2.201 178.210 176.000 0.016 0.000 0.976 36 Q CA 1.089 56.914 55.803 0.036 0.000 0.858 36 Q CB 0.002 28.748 28.738 0.013 0.000 0.907 36 Q HN 0.424 nan 8.270 nan 0.000 0.433 37 A N 0.757 123.586 122.820 0.015 0.000 2.121 37 A HA -0.091 4.244 4.320 0.025 0.000 0.218 37 A C 1.139 178.728 177.584 0.007 0.000 1.154 37 A CA 0.602 52.644 52.037 0.008 0.000 0.679 37 A CB -0.125 18.881 19.000 0.008 0.000 0.795 37 A HN 0.149 nan 8.150 nan 0.000 0.458 38 K N 1.753 122.164 120.400 0.018 0.000 2.257 38 K HA 0.240 4.576 4.320 0.025 0.000 0.270 38 K C -0.091 176.497 176.600 -0.019 0.000 1.098 38 K CA 0.094 56.385 56.287 0.006 0.000 0.943 38 K CB 0.154 32.671 32.500 0.028 0.000 1.316 38 K HN 0.401 nan 8.250 nan 0.000 0.447 39 T N 0.292 114.817 114.554 -0.048 0.000 2.936 39 T HA 0.408 4.773 4.350 0.025 0.000 0.282 39 T C -1.740 172.878 174.700 -0.136 0.000 1.003 39 T CA -1.790 60.252 62.100 -0.096 0.000 1.005 39 T CB 1.272 70.068 68.868 -0.120 0.000 1.097 39 T HN 0.261 nan 8.240 nan 0.000 0.532 40 P HA 0.081 nan 4.420 nan 0.000 0.230 40 P C 1.076 178.221 177.300 -0.257 0.000 1.158 40 P CA 0.385 63.341 63.100 -0.240 0.000 0.769 40 P CB -0.230 31.259 31.700 -0.350 0.000 0.807 41 V N -5.489 114.252 119.914 -0.288 0.000 3.427 41 V HA 0.710 4.845 4.120 0.025 0.000 0.305 41 V C 0.588 176.628 176.094 -0.091 0.000 1.412 41 V CA 0.195 62.387 62.300 -0.179 0.000 1.086 41 V CB -0.163 31.538 31.823 -0.204 0.000 0.964 41 V HN 0.228 nan 8.190 nan 0.000 0.439 42 G N 0.542 109.293 108.800 -0.082 0.000 2.353 42 G HA2 0.298 4.273 3.960 0.025 0.000 0.424 42 G HA3 0.298 4.273 3.960 0.025 0.000 0.424 42 G C -0.433 174.445 174.900 -0.036 0.000 1.320 42 G CA -0.176 44.899 45.100 -0.042 0.000 0.995 42 G HN 0.985 nan 8.290 nan 0.000 0.580 43 T N -1.375 113.171 114.554 -0.014 0.000 2.922 43 T HA 0.700 5.065 4.350 0.025 0.000 0.285 43 T C 1.073 175.777 174.700 0.007 0.000 1.005 43 T CA 0.544 62.642 62.100 -0.003 0.000 1.061 43 T CB 1.316 70.189 68.868 0.008 0.000 1.007 43 T HN 1.846 nan 8.240 nan 0.000 0.502 44 T N -0.706 113.856 114.554 0.013 0.000 2.813 44 T HA 0.144 4.510 4.350 0.025 0.000 0.297 44 T C 0.865 175.594 174.700 0.049 0.000 1.036 44 T CA -0.092 62.028 62.100 0.033 0.000 1.044 44 T CB 0.543 69.432 68.868 0.035 0.000 0.993 44 T HN 0.719 nan 8.240 nan 0.000 0.535 45 D N 0.704 121.151 120.400 0.078 0.000 2.144 45 D HA 0.176 4.831 4.640 0.025 0.000 0.200 45 D C 0.581 176.927 176.300 0.076 0.000 0.978 45 D CA 1.306 55.361 54.000 0.091 0.000 0.833 45 D CB -0.038 40.844 40.800 0.137 0.000 0.961 45 D HN 0.963 nan 8.370 nan 0.000 0.470 46 A N -1.044 121.814 122.820 0.063 0.000 2.564 46 A HA 0.577 4.913 4.320 0.025 0.000 0.291 46 A C -1.260 176.331 177.584 0.012 0.000 1.102 46 A CA -0.746 51.294 52.037 0.005 0.000 0.660 46 A CB 0.549 19.453 19.000 -0.159 0.000 1.283 46 A HN 0.259 nan 8.150 nan 0.000 0.430 47 I N -2.604 117.977 120.570 0.019 0.000 2.797 47 I HA 0.885 5.071 4.170 0.025 0.000 0.307 47 I C -1.001 175.181 176.117 0.107 0.000 1.033 47 I CA -0.932 60.391 61.300 0.039 0.000 1.071 47 I CB 2.112 40.111 38.000 -0.002 0.000 1.255 47 I HN 0.658 nan 8.210 nan 0.000 0.445 48 F N 6.208 126.109 119.950 -0.082 0.000 2.499 48 F HA 0.762 5.304 4.527 0.024 0.000 0.333 48 F C -0.851 174.842 175.800 -0.178 0.000 1.138 48 F CA -0.636 57.302 58.000 -0.104 0.000 0.945 48 F CB 1.208 40.142 39.000 -0.109 0.000 1.181 48 F HN 0.570 nan 8.300 nan 0.000 0.435 49 I N 1.530 121.707 120.570 -0.654 0.000 3.095 49 I HA 0.507 4.692 4.170 0.025 0.000 0.310 49 I C -1.588 174.145 176.117 -0.640 0.000 1.196 49 I CA -1.271 59.684 61.300 -0.575 0.000 0.985 49 I CB 1.810 39.668 38.000 -0.236 0.000 1.250 49 I HN 0.376 nan 8.210 nan 0.000 0.446 50 Y N 2.299 122.444 120.300 -0.258 0.000 2.480 50 Y HA 0.211 4.770 4.550 0.015 0.000 0.338 50 Y C -1.622 174.171 175.900 -0.179 0.000 1.220 50 Y CA -0.883 57.114 58.100 -0.172 0.000 1.430 50 Y CB -0.052 38.429 38.460 0.036 0.000 1.311 50 Y HN 0.433 nan 8.280 nan 0.000 0.575 51 P HA -0.244 nan 4.420 nan 0.000 0.216 51 P C 1.181 177.929 177.300 -0.920 0.000 1.153 51 P CA 2.314 65.201 63.100 -0.355 0.000 0.858 51 P CB 0.075 31.699 31.700 -0.127 0.000 0.789 52 R N -1.308 118.690 120.500 -0.836 0.000 2.241 52 R HA -0.043 4.312 4.340 0.025 0.000 0.224 52 R C 1.166 176.940 176.300 -0.877 0.000 1.101 52 R CA 1.313 56.775 56.100 -1.063 0.000 0.995 52 R CB -1.249 28.617 30.300 -0.723 0.000 0.870 52 R HN 0.175 nan 8.270 nan 0.000 0.463 53 F N 0.801 120.543 119.950 -0.346 0.000 2.765 53 F HA 0.299 4.842 4.527 0.026 0.000 0.302 53 F C 1.766 177.440 175.800 -0.209 0.000 1.111 53 F CA -0.443 57.429 58.000 -0.214 0.000 1.359 53 F CB -0.021 38.892 39.000 -0.146 0.000 1.097 53 F HN -0.125 nan 8.300 nan 0.000 0.577 54 I N 1.027 121.491 120.570 -0.176 0.000 2.127 54 I HA -0.228 3.957 4.170 0.025 0.000 0.241 54 I C -0.342 175.748 176.117 -0.044 0.000 1.075 54 I CA 1.511 62.744 61.300 -0.110 0.000 1.334 54 I CB -1.543 36.380 38.000 -0.129 0.000 1.040 54 I HN 0.024 nan 8.210 nan 0.000 0.405 55 P HA -0.196 nan 4.420 nan 0.000 0.215 55 P C 1.858 179.162 177.300 0.007 0.000 1.157 55 P CA 1.389 64.496 63.100 0.012 0.000 0.868 55 P CB 0.020 31.745 31.700 0.042 0.000 0.788 56 I N -0.475 120.102 120.570 0.012 0.000 2.315 56 I HA -0.181 4.004 4.170 0.025 0.000 0.248 56 I C 2.031 178.152 176.117 0.007 0.000 1.117 56 I CA 1.235 62.548 61.300 0.023 0.000 1.404 56 I CB -1.088 36.945 38.000 0.055 0.000 1.071 56 I HN -0.171 nan 8.210 nan 0.000 0.419 57 A N 0.191 123.013 122.820 0.004 0.000 1.877 57 A HA -0.247 4.088 4.320 0.025 0.000 0.216 57 A C 2.457 180.027 177.584 -0.023 0.000 1.186 57 A CA 1.904 53.927 52.037 -0.024 0.000 0.620 57 A CB -0.682 18.301 19.000 -0.029 0.000 0.822 57 A HN 0.402 nan 8.150 nan 0.000 0.443 58 R N 0.297 120.788 120.500 -0.015 0.000 2.091 58 R HA -0.155 4.200 4.340 0.025 0.000 0.238 58 R C 2.173 178.471 176.300 -0.004 0.000 1.136 58 R CA 2.271 58.364 56.100 -0.012 0.000 0.959 58 R CB -0.448 29.846 30.300 -0.010 0.000 0.856 58 R HN 0.578 nan 8.270 nan 0.000 0.437 59 K N -1.067 119.333 120.400 -0.000 0.000 2.057 59 K HA -0.114 4.222 4.320 0.025 0.000 0.207 59 K C 1.622 178.228 176.600 0.010 0.000 1.049 59 K CA 1.973 58.263 56.287 0.006 0.000 0.931 59 K CB -0.131 32.375 32.500 0.009 0.000 0.714 59 K HN 0.239 nan 8.250 nan 0.000 0.440 60 T N 1.790 116.343 114.554 -0.000 0.000 2.777 60 T HA -0.092 4.273 4.350 0.025 0.000 0.266 60 T C 1.813 176.526 174.700 0.022 0.000 1.040 60 T CA 1.278 63.379 62.100 0.002 0.000 1.141 60 T CB -0.144 68.683 68.868 -0.068 0.000 0.868 60 T HN 0.149 nan 8.240 nan 0.000 0.444 61 L N 0.739 121.964 121.223 0.003 0.000 2.046 61 L HA -0.109 4.246 4.340 0.025 0.000 0.208 61 L C 2.726 179.610 176.870 0.023 0.000 1.077 61 L CA 1.401 56.249 54.840 0.014 0.000 0.747 61 L CB -0.478 41.581 42.059 0.001 0.000 0.896 61 L HN 0.206 nan 8.230 nan 0.000 0.432 62 K N 0.470 120.879 120.400 0.016 0.000 2.025 62 K HA -0.193 4.143 4.320 0.025 0.000 0.207 62 K C 1.925 178.539 176.600 0.022 0.000 1.049 62 K CA 1.523 57.819 56.287 0.015 0.000 0.933 62 K CB 0.014 32.520 32.500 0.010 0.000 0.714 62 K HN 0.340 nan 8.250 nan 0.000 0.438 63 E N 0.383 120.601 120.200 0.030 0.000 2.204 63 E HA -0.217 4.148 4.350 0.025 0.000 0.195 63 E C 1.797 178.422 176.600 0.040 0.000 0.990 63 E CA 1.222 57.643 56.400 0.035 0.000 0.821 63 E CB 0.050 29.775 29.700 0.042 0.000 0.750 63 E HN 0.550 nan 8.360 nan 0.000 0.477 64 Q N -0.149 119.686 119.800 0.058 0.000 2.403 64 Q HA 0.099 4.455 4.340 0.025 0.000 0.203 64 Q C 0.924 176.941 176.000 0.030 0.000 0.932 64 Q CA 0.589 56.423 55.803 0.052 0.000 0.945 64 Q CB 0.423 29.225 28.738 0.107 0.000 1.045 64 Q HN 0.158 nan 8.270 nan 0.000 0.511 65 G N 1.330 110.145 108.800 0.024 0.000 2.160 65 G HA2 -0.287 3.688 3.960 0.025 0.000 0.244 65 G HA3 -0.287 3.688 3.960 0.025 0.000 0.244 65 G C 0.278 175.187 174.900 0.016 0.000 1.022 65 G CA 0.564 45.674 45.100 0.016 0.000 0.741 65 G HN 0.632 nan 8.290 nan 0.000 0.508 66 T N -2.297 112.269 114.554 0.020 0.000 3.532 66 T HA 0.627 4.992 4.350 0.025 0.000 0.241 66 T C -1.003 173.706 174.700 0.014 0.000 1.238 66 T CA -0.598 61.513 62.100 0.017 0.000 1.405 66 T CB 1.844 70.725 68.868 0.021 0.000 0.971 66 T HN 0.098 nan 8.240 nan 0.000 0.640 67 P HA -0.074 nan 4.420 nan 0.000 0.230 67 P C 1.433 178.736 177.300 0.005 0.000 1.158 67 P CA 0.733 63.837 63.100 0.006 0.000 0.769 67 P CB 0.281 31.984 31.700 0.004 0.000 0.807 68 E N 0.597 120.802 120.200 0.009 0.000 2.274 68 E HA -0.083 4.282 4.350 0.025 0.000 0.194 68 E C 0.813 177.423 176.600 0.016 0.000 0.996 68 E CA 0.205 56.612 56.400 0.012 0.000 0.840 68 E CB -0.799 28.909 29.700 0.014 0.000 0.772 68 E HN 0.309 nan 8.360 nan 0.000 0.491 69 I N 2.757 123.336 120.570 0.016 0.000 2.587 69 I HA 0.032 4.218 4.170 0.025 0.000 0.284 69 I C 0.859 176.985 176.117 0.015 0.000 1.134 69 I CA -0.009 61.303 61.300 0.020 0.000 1.410 69 I CB 0.348 38.358 38.000 0.016 0.000 1.392 69 I HN -0.124 nan 8.210 nan 0.000 0.545 70 R N 6.007 126.525 120.500 0.030 0.000 2.546 70 R HA 0.631 4.986 4.340 0.025 0.000 0.266 70 R C -0.634 175.678 176.300 0.020 0.000 1.086 70 R CA -0.499 55.613 56.100 0.019 0.000 1.160 70 R CB 0.975 31.309 30.300 0.056 0.000 1.138 70 R HN 0.515 nan 8.270 nan 0.000 0.567 71 I N 1.128 121.671 120.570 -0.044 0.000 2.410 71 I HA 0.254 4.439 4.170 0.025 0.000 0.286 71 I C -0.970 175.073 176.117 -0.125 0.000 1.009 71 I CA -0.444 60.830 61.300 -0.042 0.000 1.111 71 I CB 1.131 39.089 38.000 -0.069 0.000 1.262 71 I HN 0.349 nan 8.210 nan 0.000 0.443 72 W N 4.799 126.019 121.300 -0.134 0.000 2.512 72 W HA 0.655 5.329 4.660 0.023 0.000 0.335 72 W C 0.607 177.098 176.519 -0.045 0.000 1.088 72 W CA -0.123 57.188 57.345 -0.057 0.000 1.236 72 W CB 1.791 31.217 29.460 -0.056 0.000 1.307 72 W HN 0.291 nan 8.180 nan 0.000 0.567 73 T N 0.484 115.123 114.554 0.141 0.000 2.696 73 T HA 0.688 5.054 4.350 0.025 0.000 0.291 73 T C -0.886 173.826 174.700 0.020 0.000 1.095 73 T CA -0.644 61.379 62.100 -0.129 0.000 1.026 73 T CB 0.909 69.679 68.868 -0.164 0.000 1.390 73 T HN 0.374 nan 8.240 nan 0.000 0.513 74 S N 0.439 116.026 115.700 -0.188 0.000 2.548 74 S HA 0.849 5.334 4.470 0.025 0.000 0.286 74 S C -0.618 174.001 174.600 0.033 0.000 1.098 74 S CA -0.540 57.607 58.200 -0.088 0.000 0.930 74 S CB 1.588 64.399 63.200 -0.648 0.000 1.070 74 S HN 1.127 nan 8.310 nan 0.000 0.480 75 T N -1.404 113.251 114.554 0.168 0.000 2.896 75 T HA 0.628 4.993 4.350 0.025 0.000 0.297 75 T C -0.111 174.739 174.700 0.251 0.000 1.108 75 T CA -0.650 61.562 62.100 0.187 0.000 1.004 75 T CB 1.123 70.067 68.868 0.126 0.000 1.159 75 T HN 0.909 nan 8.240 nan 0.000 0.499 76 N N -0.645 118.180 118.700 0.207 0.000 2.725 76 N HA -0.180 4.576 4.740 0.025 0.000 0.249 76 N C -0.992 174.665 175.510 0.244 0.000 1.103 76 N CA 0.667 53.829 53.050 0.186 0.000 0.707 76 N CB -1.543 37.026 38.487 0.136 0.000 1.043 76 N HN 0.701 nan 8.380 nan 0.000 0.553 77 F N 0.296 120.311 119.950 0.108 0.000 2.508 77 F HA 0.650 5.186 4.527 0.015 0.000 0.325 77 F C -1.495 174.324 175.800 0.031 0.000 1.090 77 F CA -1.802 56.260 58.000 0.102 0.000 0.945 77 F CB 1.518 40.609 39.000 0.152 0.000 1.156 77 F HN -0.095 nan 8.300 nan 0.000 0.463 78 P HA 0.049 nan 4.420 nan 0.000 0.261 78 P C 0.726 177.776 177.300 -0.417 0.000 1.268 78 P CA 0.758 63.225 63.100 -1.054 0.000 0.833 78 P CB 0.095 31.098 31.700 -1.161 0.000 1.231 79 H N 0.407 119.439 119.070 -0.064 0.000 2.529 79 H HA 0.134 4.705 4.556 0.024 0.000 0.277 79 H C 1.319 176.609 175.328 -0.063 0.000 0.999 79 H CA 1.085 57.119 56.048 -0.023 0.000 1.256 79 H CB -0.500 29.244 29.762 -0.030 0.000 1.402 79 H HN 0.202 nan 8.280 nan 0.000 0.566 80 G N 2.366 111.213 108.800 0.078 0.000 2.350 80 G HA2 -0.282 3.694 3.960 0.025 0.000 0.298 80 G HA3 -0.282 3.694 3.960 0.025 0.000 0.298 80 G C -0.084 174.753 174.900 -0.104 0.000 1.037 80 G CA 0.116 45.221 45.100 0.007 0.000 1.074 80 G HN 0.306 nan 8.290 nan 0.000 0.511 81 N N 0.386 119.068 118.700 -0.031 0.000 2.326 81 N HA 0.274 5.029 4.740 0.025 0.000 0.239 81 N C 1.042 176.506 175.510 -0.075 0.000 1.301 81 N CA 0.366 53.381 53.050 -0.058 0.000 0.909 81 N CB 0.450 38.928 38.487 -0.014 0.000 1.156 81 N HN 0.523 nan 8.380 nan 0.000 0.462 82 D N -1.800 118.553 120.400 -0.078 0.000 2.427 82 D HA -0.015 4.640 4.640 0.025 0.000 0.224 82 D C -0.487 175.780 176.300 -0.054 0.000 1.157 82 D CA -0.156 53.794 54.000 -0.084 0.000 0.828 82 D CB -0.301 40.447 40.800 -0.086 0.000 0.974 82 D HN 0.225 nan 8.370 nan 0.000 0.498 83 D N 1.080 121.459 120.400 -0.035 0.000 2.411 83 D HA 0.134 4.790 4.640 0.025 0.000 0.225 83 D C 1.335 177.626 176.300 -0.016 0.000 1.156 83 D CA -0.392 53.595 54.000 -0.021 0.000 0.874 83 D CB 0.634 41.428 40.800 -0.010 0.000 1.034 83 D HN 0.082 nan 8.370 nan 0.000 0.502 84 I N 2.384 122.943 120.570 -0.019 0.000 2.226 84 I HA -0.248 3.937 4.170 0.025 0.000 0.245 84 I C 1.660 177.774 176.117 -0.006 0.000 1.100 84 I CA 0.706 61.996 61.300 -0.016 0.000 1.374 84 I CB 0.075 38.065 38.000 -0.017 0.000 1.057 84 I HN 0.305 nan 8.210 nan 0.000 0.413 85 D N 1.094 121.492 120.400 -0.004 0.000 2.123 85 D HA -0.157 4.498 4.640 0.025 0.000 0.196 85 D C 2.271 178.573 176.300 0.003 0.000 0.992 85 D CA 1.443 55.442 54.000 -0.002 0.000 0.833 85 D CB -0.169 40.629 40.800 -0.003 0.000 0.954 85 D HN 0.364 nan 8.370 nan 0.000 0.455 86 I N 1.180 121.754 120.570 0.007 0.000 2.202 86 I HA -0.230 3.956 4.170 0.025 0.000 0.242 86 I C 2.562 178.695 176.117 0.027 0.000 1.091 86 I CA 0.952 62.263 61.300 0.017 0.000 1.368 86 I CB -0.283 37.729 38.000 0.021 0.000 1.058 86 I HN -0.085 nan 8.210 nan 0.000 0.410 87 A N 0.782 123.618 122.820 0.027 0.000 1.908 87 A HA -0.238 4.097 4.320 0.025 0.000 0.218 87 A C 2.257 179.860 177.584 0.031 0.000 1.181 87 A CA 1.672 53.732 52.037 0.039 0.000 0.627 87 A CB -0.817 18.201 19.000 0.030 0.000 0.818 87 A HN 0.386 nan 8.150 nan 0.000 0.445 88 L N -0.321 120.911 121.223 0.015 0.000 2.027 88 L HA -0.024 4.331 4.340 0.025 0.000 0.206 88 L C 2.715 179.589 176.870 0.007 0.000 1.074 88 L CA 2.158 57.002 54.840 0.007 0.000 0.745 88 L CB -0.938 41.120 42.059 -0.002 0.000 0.898 88 L HN 0.350 nan 8.230 nan 0.000 0.433 89 A N -0.648 122.176 122.820 0.006 0.000 1.883 89 A HA -0.264 4.071 4.320 0.025 0.000 0.217 89 A C 2.151 179.741 177.584 0.010 0.000 1.186 89 A CA 2.037 54.075 52.037 0.001 0.000 0.624 89 A CB -0.706 18.295 19.000 0.001 0.000 0.822 89 A HN 0.631 nan 8.150 nan 0.000 0.444 90 E N -1.033 119.185 120.200 0.030 0.000 2.110 90 E HA -0.125 4.240 4.350 0.025 0.000 0.193 90 E C 2.073 178.703 176.600 0.051 0.000 0.988 90 E CA 1.541 57.973 56.400 0.053 0.000 0.804 90 E CB -0.333 29.413 29.700 0.077 0.000 0.745 90 E HN 0.608 nan 8.360 nan 0.000 0.458 91 T N 0.837 115.414 114.554 0.038 0.000 2.777 91 T HA -0.107 4.258 4.350 0.025 0.000 0.266 91 T C 1.800 176.504 174.700 0.006 0.000 1.040 91 T CA 0.932 63.049 62.100 0.027 0.000 1.141 91 T CB -0.109 68.773 68.868 0.023 0.000 0.868 91 T HN 0.113 nan 8.240 nan 0.000 0.444 92 R N 0.934 121.430 120.500 -0.005 0.000 2.081 92 R HA 0.004 4.359 4.340 0.025 0.000 0.235 92 R C 2.797 179.072 176.300 -0.042 0.000 1.131 92 R CA 1.300 57.384 56.100 -0.026 0.000 0.960 92 R CB -0.456 29.826 30.300 -0.031 0.000 0.856 92 R HN 0.360 nan 8.270 nan 0.000 0.436 93 A N 1.314 124.113 122.820 -0.036 0.000 1.877 93 A HA -0.100 4.235 4.320 0.025 0.000 0.216 93 A C 2.405 179.996 177.584 0.011 0.000 1.186 93 A CA 1.589 53.578 52.037 -0.079 0.000 0.620 93 A CB -0.676 18.298 19.000 -0.044 0.000 0.822 93 A HN 0.387 nan 8.150 nan 0.000 0.443 94 A N 0.100 122.982 122.820 0.103 0.000 1.892 94 A HA -0.178 4.157 4.320 0.025 0.000 0.218 94 A C 2.131 179.756 177.584 0.069 0.000 1.188 94 A CA 1.763 53.884 52.037 0.139 0.000 0.631 94 A CB -0.715 18.320 19.000 0.057 0.000 0.822 94 A HN 0.516 nan 8.150 nan 0.000 0.447 95 I N -0.364 120.207 120.570 0.002 0.000 2.163 95 I HA -0.299 3.887 4.170 0.025 0.000 0.243 95 I C 2.957 179.056 176.117 -0.031 0.000 1.085 95 I CA 1.192 62.472 61.300 -0.033 0.000 1.347 95 I CB -0.319 37.654 38.000 -0.045 0.000 1.044 95 I HN 0.364 nan 8.210 nan 0.000 0.408 96 A N -0.187 122.599 122.820 -0.057 0.000 1.930 96 A HA -0.223 4.112 4.320 0.025 0.000 0.217 96 A C 2.129 179.661 177.584 -0.086 0.000 1.175 96 A CA 1.349 53.325 52.037 -0.102 0.000 0.627 96 A CB -0.933 17.966 19.000 -0.170 0.000 0.815 96 A HN 0.402 nan 8.150 nan 0.000 0.443 97 Y N -0.689 119.575 120.300 -0.061 0.000 2.333 97 Y HA 0.110 4.678 4.550 0.029 0.000 0.290 97 Y C 2.037 177.898 175.900 -0.065 0.000 1.144 97 Y CA 1.053 59.115 58.100 -0.063 0.000 1.228 97 Y CB -0.152 38.267 38.460 -0.068 0.000 0.985 97 Y HN 0.497 nan 8.280 nan 0.000 0.542 98 G N -1.490 107.360 108.800 0.084 0.000 2.151 98 G HA2 -0.029 3.947 3.960 0.025 0.000 0.140 98 G HA3 -0.029 3.947 3.960 0.025 0.000 0.140 98 G C 0.180 175.054 174.900 -0.042 0.000 1.020 98 G CA -0.385 44.720 45.100 0.008 0.000 0.688 98 G HN 0.538 nan 8.290 nan 0.000 0.500 99 A N 0.197 122.984 122.820 -0.055 0.000 2.531 99 A HA 0.474 4.809 4.320 0.025 0.000 0.236 99 A C 1.246 178.695 177.584 -0.225 0.000 1.062 99 A CA 1.063 53.012 52.037 -0.147 0.000 0.760 99 A CB 0.313 19.219 19.000 -0.158 0.000 0.995 99 A HN 0.216 nan 8.150 nan 0.000 0.501 100 D N 1.057 121.257 120.400 -0.333 0.000 2.213 100 D HA 0.149 4.804 4.640 0.025 0.000 0.205 100 D C 0.911 176.780 176.300 -0.717 0.000 0.961 100 D CA 1.696 55.450 54.000 -0.410 0.000 0.853 100 D CB 0.249 40.847 40.800 -0.337 0.000 0.967 100 D HN 0.697 nan 8.370 nan 0.000 0.496 101 G N -0.276 107.808 108.800 -1.194 0.000 2.659 101 G HA2 0.505 4.481 3.960 0.025 0.000 0.296 101 G HA3 0.505 4.481 3.960 0.025 0.000 0.296 101 G C -1.495 172.862 174.900 -0.906 0.000 1.369 101 G CA -0.360 43.677 45.100 -1.772 0.000 0.937 101 G HN -0.069 nan 8.290 nan 0.000 0.485 102 V N 0.504 120.173 119.914 -0.408 0.000 2.531 102 V HA 0.707 4.843 4.120 0.025 0.000 0.301 102 V C 0.178 176.438 176.094 0.277 0.000 1.034 102 V CA -0.752 61.552 62.300 0.008 0.000 0.865 102 V CB 1.573 33.390 31.823 -0.010 0.000 0.995 102 V HN 1.205 nan 8.190 nan 0.000 0.424 103 A N 4.652 127.697 122.820 0.376 0.000 2.280 103 A HA 0.709 5.045 4.320 0.025 0.000 0.320 103 A C -0.482 177.265 177.584 0.273 0.000 1.366 103 A CA -0.397 51.845 52.037 0.341 0.000 0.938 103 A CB 1.083 20.263 19.000 0.301 0.000 1.157 103 A HN 0.837 nan 8.150 nan 0.000 0.536 104 V N 4.530 124.585 119.914 0.236 0.000 2.481 104 V HA 0.431 4.566 4.120 0.025 0.000 0.286 104 V C -0.041 176.208 176.094 0.259 0.000 1.042 104 V CA -0.320 62.114 62.300 0.223 0.000 0.928 104 V CB 1.631 33.551 31.823 0.161 0.000 0.986 104 V HN 0.613 nan 8.190 nan 0.000 0.462 105 V N 7.777 127.860 119.914 0.281 0.000 2.455 105 V HA 0.215 4.350 4.120 0.025 0.000 0.273 105 V C 0.186 176.449 176.094 0.281 0.000 1.045 105 V CA -0.320 62.160 62.300 0.299 0.000 0.976 105 V CB 0.766 32.759 31.823 0.284 0.000 0.993 105 V HN 0.771 nan 8.190 nan 0.000 0.475 106 F N 8.648 128.708 119.950 0.183 0.000 2.602 106 F HA 0.235 4.776 4.527 0.024 0.000 0.367 106 F C -1.484 174.412 175.800 0.160 0.000 1.126 106 F CA -1.713 56.385 58.000 0.164 0.000 1.321 106 F CB 0.778 39.883 39.000 0.175 0.000 1.094 106 F HN 0.366 nan 8.300 nan 0.000 0.594 107 P HA -0.007 nan 4.420 nan 0.000 0.249 107 P C -0.397 176.858 177.300 -0.075 0.000 1.737 107 P CA 0.208 63.145 63.100 -0.272 0.000 1.128 107 P CB -0.849 30.651 31.700 -0.333 0.000 1.942 108 Y N 1.881 122.323 120.300 0.237 0.000 2.263 108 Y HA -0.015 4.549 4.550 0.023 0.000 0.292 108 Y C 2.191 178.198 175.900 0.177 0.000 1.130 108 Y CA 0.516 58.816 58.100 0.334 0.000 1.179 108 Y CB -1.097 37.526 38.460 0.272 0.000 0.998 108 Y HN -0.050 nan 8.280 nan 0.000 0.532 109 R N 0.983 121.366 120.500 -0.194 0.000 2.096 109 R HA -0.102 4.254 4.340 0.025 0.000 0.235 109 R C 2.619 178.920 176.300 0.002 0.000 1.127 109 R CA 1.207 57.273 56.100 -0.056 0.000 0.968 109 R CB -0.609 29.587 30.300 -0.174 0.000 0.861 109 R HN 0.538 nan 8.270 nan 0.000 0.440 110 A N 1.294 124.091 122.820 -0.037 0.000 1.902 110 A HA -0.174 4.161 4.320 0.025 0.000 0.217 110 A C 2.101 179.720 177.584 0.059 0.000 1.181 110 A CA 1.167 53.197 52.037 -0.011 0.000 0.623 110 A CB -0.469 18.494 19.000 -0.061 0.000 0.818 110 A HN 0.258 nan 8.150 nan 0.000 0.443 111 L N -0.699 120.607 121.223 0.138 0.000 2.046 111 L HA -0.103 4.252 4.340 0.025 0.000 0.208 111 L C 2.453 179.417 176.870 0.158 0.000 1.077 111 L CA 2.108 57.075 54.840 0.211 0.000 0.747 111 L CB -0.430 41.875 42.059 0.411 0.000 0.896 111 L HN 0.432 nan 8.230 nan 0.000 0.432 112 M N -0.842 118.853 119.600 0.159 0.000 2.279 112 M HA -0.138 4.357 4.480 0.025 0.000 0.264 112 M C 1.950 178.300 176.300 0.083 0.000 1.062 112 M CA 1.582 56.957 55.300 0.124 0.000 1.099 112 M CB -0.445 32.241 32.600 0.142 0.000 1.394 112 M HN 0.431 nan 8.290 nan 0.000 0.426 113 A N -0.504 122.357 122.820 0.069 0.000 2.238 113 A HA 0.395 4.730 4.320 0.025 0.000 0.208 113 A C 1.666 179.277 177.584 0.045 0.000 1.177 113 A CA 0.772 52.837 52.037 0.046 0.000 0.804 113 A CB -0.684 18.334 19.000 0.029 0.000 0.823 113 A HN 0.644 nan 8.150 nan 0.000 0.482 114 G N -0.584 108.252 108.800 0.060 0.000 2.176 114 G HA2 -0.245 3.730 3.960 0.025 0.000 0.232 114 G HA3 -0.245 3.730 3.960 0.025 0.000 0.232 114 G C 0.107 175.041 174.900 0.057 0.000 0.986 114 G CA 0.144 45.278 45.100 0.057 0.000 0.643 114 G HN 0.560 nan 8.290 nan 0.000 0.522 115 N N 1.301 120.035 118.700 0.057 0.000 2.602 115 N HA 0.337 5.092 4.740 0.025 0.000 0.238 115 N C 1.270 176.827 175.510 0.079 0.000 1.084 115 N CA 0.110 53.190 53.050 0.049 0.000 0.952 115 N CB 0.392 38.894 38.487 0.024 0.000 1.244 115 N HN 0.580 nan 8.380 nan 0.000 0.512 116 E N 1.359 121.617 120.200 0.096 0.000 2.158 116 E HA -0.179 4.186 4.350 0.025 0.000 0.191 116 E C 0.996 177.683 176.600 0.144 0.000 0.982 116 E CA 0.624 57.114 56.400 0.150 0.000 0.823 116 E CB 0.261 30.037 29.700 0.126 0.000 0.766 116 E HN 0.525 nan 8.360 nan 0.000 0.468 117 Q N 1.064 120.918 119.800 0.089 0.000 2.084 117 Q HA -0.121 4.234 4.340 0.025 0.000 0.202 117 Q C 2.101 178.170 176.000 0.115 0.000 0.978 117 Q CA 1.032 56.894 55.803 0.098 0.000 0.844 117 Q CB -0.322 28.445 28.738 0.049 0.000 0.898 117 Q HN 0.178 nan 8.270 nan 0.000 0.426 118 V N -0.183 119.755 119.914 0.040 0.000 2.407 118 V HA -0.145 3.991 4.120 0.025 0.000 0.248 118 V C 1.869 177.909 176.094 -0.090 0.000 1.055 118 V CA 2.269 64.559 62.300 -0.017 0.000 1.049 118 V CB -0.845 30.948 31.823 -0.051 0.000 0.662 118 V HN 0.569 nan 8.190 nan 0.000 0.455 119 G N -1.244 107.453 108.800 -0.172 0.000 2.402 119 G HA2 -0.311 3.665 3.960 0.025 0.000 0.216 119 G HA3 -0.311 3.665 3.960 0.025 0.000 0.216 119 G C 1.533 176.406 174.900 -0.044 0.000 1.162 119 G CA 1.013 45.829 45.100 -0.473 0.000 0.777 119 G HN 0.556 nan 8.290 nan 0.000 0.539 120 F N 2.043 122.015 119.950 0.037 0.000 2.069 120 F HA -0.101 4.441 4.527 0.026 0.000 0.298 120 F C 2.281 178.103 175.800 0.038 0.000 1.113 120 F CA 2.088 60.139 58.000 0.085 0.000 1.214 120 F CB -0.057 38.993 39.000 0.083 0.000 0.978 120 F HN 0.087 nan 8.300 nan 0.000 0.474 121 D N 0.459 120.954 120.400 0.157 0.000 2.117 121 D HA -0.189 4.467 4.640 0.025 0.000 0.197 121 D C 2.339 178.604 176.300 -0.058 0.000 0.987 121 D CA 1.376 55.411 54.000 0.058 0.000 0.829 121 D CB -0.660 40.201 40.800 0.102 0.000 0.961 121 D HN 0.391 nan 8.370 nan 0.000 0.460 122 L N 0.350 121.531 121.223 -0.071 0.000 2.027 122 L HA -0.161 4.194 4.340 0.025 0.000 0.206 122 L C 2.277 179.102 176.870 -0.075 0.000 1.074 122 L CA 0.954 55.748 54.840 -0.078 0.000 0.745 122 L CB -0.086 41.906 42.059 -0.112 0.000 0.898 122 L HN -0.122 nan 8.230 nan 0.000 0.433 123 V N 0.144 120.006 119.914 -0.088 0.000 2.295 123 V HA -0.344 3.792 4.120 0.025 0.000 0.246 123 V C 2.558 178.579 176.094 -0.122 0.000 1.049 123 V CA 2.264 64.532 62.300 -0.055 0.000 1.024 123 V CB -0.683 31.148 31.823 0.014 0.000 0.648 123 V HN 0.492 nan 8.190 nan 0.000 0.447 124 K N 0.240 120.485 120.400 -0.259 0.000 2.063 124 K HA -0.207 4.129 4.320 0.025 0.000 0.208 124 K C 2.200 178.725 176.600 -0.124 0.000 1.048 124 K CA 1.655 57.782 56.287 -0.266 0.000 0.928 124 K CB -0.361 31.874 32.500 -0.441 0.000 0.713 124 K HN 0.423 nan 8.250 nan 0.000 0.442 125 A N 0.796 123.561 122.820 -0.090 0.000 1.877 125 A HA -0.192 4.143 4.320 0.025 0.000 0.216 125 A C 2.449 180.014 177.584 -0.033 0.000 1.186 125 A CA 1.778 53.788 52.037 -0.045 0.000 0.620 125 A CB -1.039 17.943 19.000 -0.030 0.000 0.822 125 A HN 0.586 nan 8.150 nan 0.000 0.443 126 C N -0.867 118.416 119.300 -0.027 0.000 2.440 126 C HA -0.017 4.459 4.460 0.025 0.000 0.278 126 C C 2.684 177.667 174.990 -0.011 0.000 1.295 126 C CA 1.382 60.395 59.018 -0.008 0.000 1.738 126 C CB -0.832 26.917 27.740 0.015 0.000 1.987 126 C HN 0.717 nan 8.230 nan 0.000 0.492 127 K N 1.770 122.157 120.400 -0.022 0.000 2.063 127 K HA -0.156 4.179 4.320 0.025 0.000 0.208 127 K C 1.730 178.316 176.600 -0.024 0.000 1.048 127 K CA 1.739 58.014 56.287 -0.020 0.000 0.928 127 K CB -0.449 32.031 32.500 -0.034 0.000 0.713 127 K HN 0.571 nan 8.250 nan 0.000 0.442 128 E N -0.298 119.884 120.200 -0.029 0.000 2.085 128 E HA -0.188 4.178 4.350 0.025 0.000 0.194 128 E C 1.995 178.583 176.600 -0.020 0.000 0.994 128 E CA 1.248 57.634 56.400 -0.022 0.000 0.801 128 E CB -0.263 29.425 29.700 -0.021 0.000 0.743 128 E HN 0.459 nan 8.360 nan 0.000 0.453 129 A N 0.811 123.618 122.820 -0.021 0.000 1.877 129 A HA -0.204 4.131 4.320 0.025 0.000 0.216 129 A C 2.450 180.017 177.584 -0.028 0.000 1.186 129 A CA 1.330 53.353 52.037 -0.023 0.000 0.620 129 A CB -0.921 18.067 19.000 -0.020 0.000 0.822 129 A HN 0.377 nan 8.150 nan 0.000 0.443 130 C N -1.040 118.243 119.300 -0.029 0.000 2.432 130 C HA 0.044 4.519 4.460 0.025 0.000 0.277 130 C C 3.340 178.306 174.990 -0.040 0.000 1.249 130 C CA 0.811 59.804 59.018 -0.041 0.000 1.725 130 C CB -1.380 26.337 27.740 -0.038 0.000 2.028 130 C HN 0.702 nan 8.230 nan 0.000 0.477 131 A N 0.590 123.393 122.820 -0.029 0.000 1.902 131 A HA 0.033 4.368 4.320 0.025 0.000 0.217 131 A C 2.371 179.940 177.584 -0.025 0.000 1.181 131 A CA 2.101 54.123 52.037 -0.025 0.000 0.623 131 A CB -0.969 18.020 19.000 -0.017 0.000 0.818 131 A HN 0.597 nan 8.150 nan 0.000 0.443 132 A N -0.626 122.180 122.820 -0.024 0.000 2.024 132 A HA 0.195 4.530 4.320 0.025 0.000 0.220 132 A C 2.113 179.680 177.584 -0.028 0.000 1.164 132 A CA 1.912 53.936 52.037 -0.023 0.000 0.643 132 A CB -0.592 18.396 19.000 -0.021 0.000 0.806 132 A HN 1.163 nan 8.150 nan 0.000 0.451 133 A N -1.270 121.528 122.820 -0.036 0.000 2.387 133 A HA 0.318 4.654 4.320 0.025 0.000 0.234 133 A C 0.573 178.127 177.584 -0.050 0.000 1.253 133 A CA 0.283 52.294 52.037 -0.043 0.000 0.894 133 A CB -0.220 18.751 19.000 -0.050 0.000 0.963 133 A HN 0.452 nan 8.150 nan 0.000 0.508 134 N N -0.710 117.962 118.700 -0.046 0.000 2.735 134 N HA -0.128 4.627 4.740 0.025 0.000 0.248 134 N C -0.537 174.928 175.510 -0.074 0.000 1.083 134 N CA 1.122 54.142 53.050 -0.049 0.000 0.703 134 N CB -1.671 36.792 38.487 -0.041 0.000 1.005 134 N HN 0.276 nan 8.380 nan 0.000 0.550 135 V N 0.908 120.768 119.914 -0.089 0.000 2.513 135 V HA 0.436 4.571 4.120 0.025 0.000 0.299 135 V C 0.930 176.944 176.094 -0.134 0.000 1.035 135 V CA -0.822 61.389 62.300 -0.147 0.000 0.889 135 V CB 2.249 33.979 31.823 -0.154 0.000 0.988 135 V HN 0.114 nan 8.190 nan 0.000 0.440 136 L N 4.400 125.508 121.223 -0.191 0.000 2.417 136 L HA 0.434 4.790 4.340 0.025 0.000 0.268 136 L C -0.434 176.417 176.870 -0.032 0.000 1.158 136 L CA -0.283 54.525 54.840 -0.054 0.000 0.819 136 L CB 1.015 43.151 42.059 0.128 0.000 1.112 136 L HN 0.468 nan 8.230 nan 0.000 0.458 137 L N 2.193 123.492 121.223 0.126 0.000 2.319 137 L HA 0.439 4.794 4.340 0.025 0.000 0.281 137 L C -0.381 176.679 176.870 0.317 0.000 1.005 137 L CA 0.296 55.242 54.840 0.177 0.000 0.828 137 L CB 1.592 43.705 42.059 0.090 0.000 1.227 137 L HN 0.512 nan 8.230 nan 0.000 0.415 138 S N 3.279 119.241 115.700 0.436 0.000 2.608 138 S HA 0.779 5.265 4.470 0.025 0.000 0.291 138 S C -0.759 173.971 174.600 0.217 0.000 1.146 138 S CA -0.661 57.740 58.200 0.335 0.000 1.043 138 S CB 1.976 65.317 63.200 0.235 0.000 1.037 138 S HN 0.395 nan 8.310 nan 0.000 0.520 139 V N 2.865 122.872 119.914 0.156 0.000 2.444 139 V HA 0.406 4.541 4.120 0.025 0.000 0.294 139 V C -0.517 175.646 176.094 0.115 0.000 1.022 139 V CA -0.544 61.856 62.300 0.167 0.000 0.850 139 V CB 1.228 33.166 31.823 0.191 0.000 0.992 139 V HN 0.770 nan 8.190 nan 0.000 0.426 140 I N 6.059 126.718 120.570 0.149 0.000 2.337 140 I HA 0.280 4.466 4.170 0.025 0.000 0.291 140 I C 1.249 177.456 176.117 0.149 0.000 1.046 140 I CA -0.066 61.295 61.300 0.102 0.000 1.324 140 I CB 1.224 39.310 38.000 0.143 0.000 1.409 140 I HN 0.736 nan 8.210 nan 0.000 0.494 141 I N 1.769 122.366 120.570 0.045 0.000 3.783 141 I HA 0.269 4.454 4.170 0.025 0.000 0.310 141 I C 0.450 176.534 176.117 -0.054 0.000 1.274 141 I CA 0.034 61.343 61.300 0.016 0.000 1.294 141 I CB -0.001 37.903 38.000 -0.159 0.000 1.051 141 I HN 0.605 nan 8.210 nan 0.000 0.435 142 E N 2.405 122.529 120.200 -0.128 0.000 2.260 142 E HA -0.195 4.171 4.350 0.025 0.000 0.204 142 E C 1.061 177.489 176.600 -0.285 0.000 1.319 142 E CA 0.764 56.978 56.400 -0.309 0.000 0.679 142 E CB -1.420 27.828 29.700 -0.752 0.000 1.158 142 E HN 0.781 nan 8.360 nan 0.000 0.376 143 T N -2.692 111.774 114.554 -0.146 0.000 2.803 143 T HA -0.168 4.198 4.350 0.025 0.000 0.269 143 T C 1.925 176.572 174.700 -0.088 0.000 1.052 143 T CA 1.279 63.326 62.100 -0.089 0.000 1.136 143 T CB -0.317 68.534 68.868 -0.027 0.000 0.864 143 T HN 0.448 nan 8.240 nan 0.000 0.467 144 G N 0.912 109.652 108.800 -0.101 0.000 2.448 144 G HA2 -0.118 3.857 3.960 0.025 0.000 0.219 144 G HA3 -0.118 3.857 3.960 0.025 0.000 0.219 144 G C 1.684 176.533 174.900 -0.084 0.000 1.127 144 G CA 0.473 45.530 45.100 -0.072 0.000 0.766 144 G HN 0.463 nan 8.290 nan 0.000 0.552 145 E N -0.051 120.048 120.200 -0.169 0.000 2.201 145 E HA 0.156 4.521 4.350 0.025 0.000 0.193 145 E C 2.715 179.279 176.600 -0.059 0.000 0.957 145 E CA -0.080 56.240 56.400 -0.133 0.000 0.858 145 E CB -0.159 29.369 29.700 -0.285 0.000 0.816 145 E HN 0.392 nan 8.360 nan 0.000 0.475 146 L N 0.834 122.000 121.223 -0.094 0.000 2.017 146 L HA -0.205 4.150 4.340 0.025 0.000 0.208 146 L C 1.542 178.416 176.870 0.007 0.000 1.073 146 L CA 1.424 56.261 54.840 -0.005 0.000 0.745 146 L CB -0.318 41.730 42.059 -0.019 0.000 0.894 146 L HN 0.118 nan 8.230 nan 0.000 0.432 147 K N -1.805 118.588 120.400 -0.012 0.000 7.382 147 K HA -0.228 4.107 4.320 0.025 0.000 0.476 147 K C 0.097 176.701 176.600 0.006 0.000 0.371 147 K CA 2.051 58.338 56.287 0.000 0.000 1.942 147 K CB -1.433 31.073 32.500 0.010 0.000 0.717 147 K HN 0.306 nan 8.250 nan 0.000 0.835 148 D N 1.139 121.546 120.400 0.012 0.000 2.350 148 D HA 0.035 4.690 4.640 0.025 0.000 0.249 148 D C 1.068 177.372 176.300 0.006 0.000 1.119 148 D CA 0.177 54.184 54.000 0.012 0.000 0.886 148 D CB 1.448 42.259 40.800 0.018 0.000 1.195 148 D HN 0.279 nan 8.370 nan 0.000 0.437 149 E N 2.094 122.296 120.200 0.003 0.000 2.070 149 E HA -0.280 4.086 4.350 0.025 0.000 0.197 149 E C 1.675 178.274 176.600 -0.002 0.000 1.004 149 E CA 1.483 57.882 56.400 -0.002 0.000 0.805 149 E CB 0.107 29.804 29.700 -0.005 0.000 0.744 149 E HN 0.532 nan 8.360 nan 0.000 0.451 150 A N 0.834 123.656 122.820 0.003 0.000 1.940 150 A HA -0.165 4.171 4.320 0.025 0.000 0.219 150 A C 2.222 179.812 177.584 0.010 0.000 1.176 150 A CA 1.300 53.341 52.037 0.007 0.000 0.631 150 A CB -0.609 18.398 19.000 0.012 0.000 0.814 150 A HN 0.339 nan 8.150 nan 0.000 0.446 151 L N -0.785 120.447 121.223 0.015 0.000 2.072 151 L HA -0.121 4.235 4.340 0.025 0.000 0.205 151 L C 2.472 179.337 176.870 -0.008 0.000 1.079 151 L CA 1.020 55.872 54.840 0.021 0.000 0.752 151 L CB -0.431 41.652 42.059 0.040 0.000 0.906 151 L HN 0.375 nan 8.230 nan 0.000 0.436 152 I N -0.490 120.071 120.570 -0.015 0.000 2.163 152 I HA -0.327 3.858 4.170 0.025 0.000 0.243 152 I C 2.769 178.860 176.117 -0.043 0.000 1.085 152 I CA 1.367 62.646 61.300 -0.035 0.000 1.347 152 I CB -0.334 37.655 38.000 -0.018 0.000 1.044 152 I HN 0.207 nan 8.210 nan 0.000 0.408 153 R N 0.489 120.974 120.500 -0.025 0.000 2.081 153 R HA -0.209 4.146 4.340 0.025 0.000 0.235 153 R C 2.343 178.628 176.300 -0.024 0.000 1.131 153 R CA 1.321 57.409 56.100 -0.021 0.000 0.960 153 R CB -0.312 29.981 30.300 -0.011 0.000 0.856 153 R HN 0.116 nan 8.270 nan 0.000 0.436 154 K N 1.003 121.392 120.400 -0.018 0.000 2.026 154 K HA -0.060 4.275 4.320 0.025 0.000 0.208 154 K C 1.867 178.434 176.600 -0.055 0.000 1.048 154 K CA 1.765 58.050 56.287 -0.003 0.000 0.929 154 K CB -0.462 32.055 32.500 0.029 0.000 0.713 154 K HN 0.141 nan 8.250 nan 0.000 0.439 155 A N -0.069 122.652 122.820 -0.164 0.000 1.902 155 A HA -0.142 4.193 4.320 0.025 0.000 0.217 155 A C 2.261 179.595 177.584 -0.416 0.000 1.181 155 A CA 2.244 53.969 52.037 -0.520 0.000 0.623 155 A CB -0.838 17.790 19.000 -0.619 0.000 0.818 155 A HN 0.377 nan 8.150 nan 0.000 0.443 156 S N -0.672 114.911 115.700 -0.194 0.000 2.356 156 S HA -0.179 4.306 4.470 0.025 0.000 0.223 156 S C 1.954 176.542 174.600 -0.020 0.000 1.032 156 S CA 1.346 59.495 58.200 -0.084 0.000 1.005 156 S CB -0.314 62.872 63.200 -0.024 0.000 0.867 156 S HN 0.753 nan 8.310 nan 0.000 0.449 157 E N 1.001 121.200 120.200 -0.002 0.000 2.038 157 E HA -0.167 4.198 4.350 0.025 0.000 0.195 157 E C 1.979 178.641 176.600 0.103 0.000 1.000 157 E CA 1.244 57.673 56.400 0.048 0.000 0.803 157 E CB -0.225 29.501 29.700 0.043 0.000 0.750 157 E HN 0.481 nan 8.360 nan 0.000 0.448 158 I N 0.719 121.363 120.570 0.124 0.000 2.179 158 I HA -0.269 3.916 4.170 0.025 0.000 0.242 158 I C 2.584 178.876 176.117 0.292 0.000 1.088 158 I CA 1.061 62.527 61.300 0.277 0.000 1.357 158 I CB -0.218 38.010 38.000 0.380 0.000 1.051 158 I HN 0.078 nan 8.210 nan 0.000 0.409 159 S N 0.819 116.626 115.700 0.178 0.000 2.370 159 S HA -0.151 4.335 4.470 0.025 0.000 0.226 159 S C 2.010 176.680 174.600 0.116 0.000 1.033 159 S CA 1.392 59.691 58.200 0.165 0.000 1.011 159 S CB -0.368 62.881 63.200 0.082 0.000 0.852 159 S HN 0.327 nan 8.310 nan 0.000 0.457 160 I N 1.336 121.968 120.570 0.103 0.000 2.179 160 I HA -0.206 3.979 4.170 0.025 0.000 0.242 160 I C 2.351 178.538 176.117 0.116 0.000 1.088 160 I CA 1.232 62.588 61.300 0.094 0.000 1.357 160 I CB -0.264 37.787 38.000 0.085 0.000 1.051 160 I HN 0.199 nan 8.210 nan 0.000 0.409 161 K N 0.785 121.290 120.400 0.176 0.000 2.147 161 K HA -0.121 4.214 4.320 0.025 0.000 0.205 161 K C 2.004 178.769 176.600 0.276 0.000 1.049 161 K CA 1.443 57.887 56.287 0.261 0.000 0.936 161 K CB -0.218 32.491 32.500 0.348 0.000 0.722 161 K HN 0.328 nan 8.250 nan 0.000 0.446 162 A N 0.121 122.993 122.820 0.086 0.000 2.208 162 A HA 0.167 4.502 4.320 0.025 0.000 0.209 162 A C 1.362 178.839 177.584 -0.177 0.000 1.161 162 A CA 0.972 52.787 52.037 -0.369 0.000 0.782 162 A CB -0.047 18.640 19.000 -0.521 0.000 0.816 162 A HN 0.416 nan 8.150 nan 0.000 0.477 163 G N -2.231 106.551 108.800 -0.031 0.000 2.159 163 G HA2 0.205 4.180 3.960 0.025 0.000 0.170 163 G HA3 0.205 4.180 3.960 0.025 0.000 0.170 163 G C 0.336 175.241 174.900 0.010 0.000 1.007 163 G CA -0.016 45.078 45.100 -0.009 0.000 0.672 163 G HN 1.482 nan 8.290 nan 0.000 0.507 164 A N 0.425 123.265 122.820 0.033 0.000 2.567 164 A HA 0.443 4.778 4.320 0.025 0.000 0.240 164 A C 1.266 178.862 177.584 0.020 0.000 1.053 164 A CA 1.117 53.187 52.037 0.055 0.000 0.755 164 A CB 0.263 19.312 19.000 0.083 0.000 0.978 164 A HN 0.250 nan 8.150 nan 0.000 0.507 165 D N 0.601 121.005 120.400 0.007 0.000 2.249 165 D HA 0.056 4.711 4.640 0.025 0.000 0.205 165 D C -0.014 176.040 176.300 -0.410 0.000 0.962 165 D CA 1.494 55.405 54.000 -0.150 0.000 0.860 165 D CB 0.070 40.806 40.800 -0.106 0.000 0.955 165 D HN 0.805 nan 8.370 nan 0.000 0.505 166 H N -1.322 117.772 119.070 0.039 0.000 2.961 166 H HA 0.483 5.055 4.556 0.027 0.000 0.371 166 H C -0.419 174.902 175.328 -0.012 0.000 1.190 166 H CA -0.886 55.148 56.048 -0.023 0.000 1.138 166 H CB 2.029 31.704 29.762 -0.145 0.000 1.816 166 H HN -0.180 nan 8.280 nan 0.000 0.551 167 I N -0.439 120.201 120.570 0.117 0.000 2.441 167 I HA 0.784 4.969 4.170 0.025 0.000 0.295 167 I C -1.089 174.978 176.117 -0.083 0.000 0.994 167 I CA -1.139 60.199 61.300 0.064 0.000 1.144 167 I CB 1.800 39.867 38.000 0.110 0.000 1.314 167 I HN 0.188 nan 8.210 nan 0.000 0.445 168 V N 3.782 123.614 119.914 -0.137 0.000 2.656 168 V HA 0.292 4.428 4.120 0.025 0.000 0.307 168 V C 1.145 177.117 176.094 -0.202 0.000 1.051 168 V CA -0.030 62.080 62.300 -0.316 0.000 0.893 168 V CB 1.844 33.489 31.823 -0.297 0.000 0.999 168 V HN 0.987 nan 8.190 nan 0.000 0.426 169 T N 0.376 114.772 114.554 -0.264 0.000 2.777 169 T HA 0.013 4.378 4.350 0.025 0.000 0.266 169 T C 0.651 175.285 174.700 -0.111 0.000 1.040 169 T CA 1.136 63.166 62.100 -0.117 0.000 1.141 169 T CB 0.017 68.834 68.868 -0.086 0.000 0.868 169 T HN 0.629 nan 8.240 nan 0.000 0.444 170 S N -0.083 115.534 115.700 -0.137 0.000 2.570 170 S HA 0.485 4.970 4.470 0.025 0.000 0.270 170 S C 0.792 175.363 174.600 -0.048 0.000 1.149 170 S CA -0.317 57.826 58.200 -0.094 0.000 0.837 170 S CB 1.862 65.010 63.200 -0.088 0.000 1.124 170 S HN 0.512 nan 8.310 nan 0.000 0.465 171 T N -1.738 112.813 114.554 -0.005 0.000 3.054 171 T HA 0.354 4.719 4.350 0.025 0.000 0.259 171 T C 1.524 176.307 174.700 0.138 0.000 1.092 171 T CA 0.859 63.025 62.100 0.109 0.000 1.121 171 T CB -0.408 68.365 68.868 -0.159 0.000 0.912 171 T HN 1.852 nan 8.240 nan 0.000 0.489 172 G N 1.653 110.475 108.800 0.036 0.000 2.162 172 G HA2 -0.239 3.736 3.960 0.025 0.000 0.260 172 G HA3 -0.239 3.736 3.960 0.025 0.000 0.260 172 G C 0.793 175.720 174.900 0.045 0.000 0.976 172 G CA 0.379 45.510 45.100 0.050 0.000 0.655 172 G HN 0.499 nan 8.290 nan 0.000 0.533 173 K N -0.300 120.094 120.400 -0.010 0.000 2.374 173 K HA 0.412 4.747 4.320 0.025 0.000 0.202 173 K C 1.005 177.593 176.600 -0.021 0.000 1.040 173 K CA 0.881 57.148 56.287 -0.034 0.000 1.085 173 K CB 0.923 33.329 32.500 -0.157 0.000 0.873 173 K HN 0.981 nan 8.250 nan 0.000 0.539 174 V N -3.827 116.076 119.914 -0.018 0.000 3.113 174 V HA 0.693 4.829 4.120 0.025 0.000 0.316 174 V C 1.275 177.370 176.094 0.003 0.000 1.125 174 V CA -0.540 61.760 62.300 -0.000 0.000 1.026 174 V CB 1.580 33.396 31.823 -0.012 0.000 1.080 174 V HN -0.080 nan 8.190 nan 0.000 0.444 175 A N 1.283 124.109 122.820 0.010 0.000 1.877 175 A HA 0.148 4.484 4.320 0.025 0.000 0.216 175 A C 1.076 178.667 177.584 0.011 0.000 1.186 175 A CA 1.752 53.797 52.037 0.014 0.000 0.620 175 A CB -0.571 18.440 19.000 0.018 0.000 0.822 175 A HN 1.047 nan 8.150 nan 0.000 0.443 176 V N -0.050 119.866 119.914 0.003 0.000 2.406 176 V HA 0.558 4.693 4.120 0.025 0.000 0.272 176 V C 0.958 177.048 176.094 -0.007 0.000 1.043 176 V CA -0.037 62.265 62.300 0.005 0.000 0.915 176 V CB 0.671 32.497 31.823 0.004 0.000 0.988 176 V HN 0.514 nan 8.190 nan 0.000 0.466 177 G N 3.050 111.855 108.800 0.007 0.000 3.099 177 G HA2 0.671 4.647 3.960 0.025 0.000 0.151 177 G HA3 0.671 4.647 3.960 0.025 0.000 0.151 177 G C 0.095 175.006 174.900 0.018 0.000 1.265 177 G CA -0.146 44.950 45.100 -0.007 0.000 0.981 177 G HN 0.977 nan 8.290 nan 0.000 0.601 178 A N -0.245 122.584 122.820 0.015 0.000 2.498 178 A HA 0.543 4.878 4.320 0.025 0.000 0.239 178 A C 0.704 178.419 177.584 0.218 0.000 1.068 178 A CA 0.975 53.057 52.037 0.074 0.000 0.766 178 A CB -0.379 18.571 19.000 -0.083 0.000 1.003 178 A HN 1.492 nan 8.150 nan 0.000 0.497 179 T N -0.557 114.157 114.554 0.267 0.000 2.906 179 T HA 0.626 4.991 4.350 0.025 0.000 0.295 179 T C -2.412 172.478 174.700 0.317 0.000 1.075 179 T CA -1.749 60.510 62.100 0.265 0.000 1.005 179 T CB 1.795 70.737 68.868 0.124 0.000 1.136 179 T HN 0.206 nan 8.240 nan 0.000 0.498 180 P HA -0.086 nan 4.420 nan 0.000 0.217 180 P C 1.031 178.363 177.300 0.054 0.000 1.148 180 P CA 1.173 64.259 63.100 -0.023 0.000 0.828 180 P CB 0.128 31.735 31.700 -0.155 0.000 0.783 181 E N -1.027 119.201 120.200 0.047 0.000 2.046 181 E HA -0.086 4.279 4.350 0.025 0.000 0.190 181 E C 2.204 178.827 176.600 0.038 0.000 0.982 181 E CA 1.276 57.691 56.400 0.025 0.000 0.800 181 E CB -0.898 28.811 29.700 0.015 0.000 0.756 181 E HN 0.103 nan 8.360 nan 0.000 0.449 182 S N 0.382 116.128 115.700 0.076 0.000 2.368 182 S HA -0.182 4.303 4.470 0.025 0.000 0.225 182 S C 2.067 176.716 174.600 0.083 0.000 1.030 182 S CA 1.022 59.268 58.200 0.077 0.000 0.999 182 S CB -0.389 62.871 63.200 0.099 0.000 0.844 182 S HN 0.407 nan 8.310 nan 0.000 0.459 183 A N 1.791 124.712 122.820 0.169 0.000 1.883 183 A HA -0.162 4.173 4.320 0.025 0.000 0.217 183 A C 2.075 179.521 177.584 -0.230 0.000 1.186 183 A CA 1.806 53.872 52.037 0.048 0.000 0.624 183 A CB -0.616 18.650 19.000 0.442 0.000 0.822 183 A HN 0.461 nan 8.150 nan 0.000 0.444 184 R N -0.252 120.200 120.500 -0.080 0.000 2.083 184 R HA -0.123 4.232 4.340 0.025 0.000 0.237 184 R C 1.982 178.204 176.300 -0.130 0.000 1.137 184 R CA 1.843 57.872 56.100 -0.118 0.000 0.951 184 R CB -0.472 29.784 30.300 -0.075 0.000 0.851 184 R HN 0.557 nan 8.270 nan 0.000 0.434 185 I N 0.598 121.118 120.570 -0.084 0.000 2.118 185 I HA -0.378 3.807 4.170 0.025 0.000 0.241 185 I C 2.521 178.590 176.117 -0.080 0.000 1.070 185 I CA 1.767 63.027 61.300 -0.067 0.000 1.327 185 I CB -0.236 37.745 38.000 -0.032 0.000 1.034 185 I HN 0.298 nan 8.210 nan 0.000 0.405 186 M N -0.622 118.918 119.600 -0.101 0.000 2.117 186 M HA -0.221 4.275 4.480 0.025 0.000 0.262 186 M C 2.432 178.661 176.300 -0.118 0.000 1.065 186 M CA 1.850 57.103 55.300 -0.077 0.000 1.114 186 M CB -0.331 32.286 32.600 0.027 0.000 1.361 186 M HN 0.237 nan 8.290 nan 0.000 0.408 187 M N -0.390 119.046 119.600 -0.273 0.000 2.175 187 M HA -0.176 4.319 4.480 0.025 0.000 0.264 187 M C 1.818 178.104 176.300 -0.024 0.000 1.063 187 M CA 1.548 56.784 55.300 -0.107 0.000 1.119 187 M CB -0.499 32.013 32.600 -0.147 0.000 1.377 187 M HN 0.261 nan 8.290 nan 0.000 0.415 188 E N -0.120 120.012 120.200 -0.113 0.000 2.118 188 E HA -0.179 4.186 4.350 0.025 0.000 0.195 188 E C 1.992 178.567 176.600 -0.042 0.000 0.992 188 E CA 1.376 57.711 56.400 -0.108 0.000 0.804 188 E CB -0.136 29.500 29.700 -0.106 0.000 0.741 188 E HN 0.312 nan 8.360 nan 0.000 0.458 189 V N 1.350 121.255 119.914 -0.015 0.000 2.295 189 V HA -0.263 3.872 4.120 0.025 0.000 0.246 189 V C 2.230 178.353 176.094 0.048 0.000 1.049 189 V CA 1.536 63.844 62.300 0.012 0.000 1.024 189 V CB -0.417 31.414 31.823 0.014 0.000 0.648 189 V HN 0.271 nan 8.190 nan 0.000 0.447 190 I N -0.470 120.152 120.570 0.087 0.000 2.163 190 I HA -0.259 3.927 4.170 0.025 0.000 0.243 190 I C 2.825 179.028 176.117 0.142 0.000 1.085 190 I CA 1.644 63.017 61.300 0.121 0.000 1.347 190 I CB -0.514 37.568 38.000 0.138 0.000 1.044 190 I HN 0.222 nan 8.210 nan 0.000 0.408 191 R N 1.090 121.701 120.500 0.185 0.000 2.070 191 R HA -0.184 4.172 4.340 0.025 0.000 0.233 191 R C 1.764 178.081 176.300 0.029 0.000 1.137 191 R CA 2.085 58.254 56.100 0.115 0.000 0.945 191 R CB -0.506 29.709 30.300 -0.141 0.000 0.845 191 R HN 0.317 nan 8.270 nan 0.000 0.430 192 D N 0.230 120.632 120.400 0.002 0.000 2.144 192 D HA -0.130 4.525 4.640 0.025 0.000 0.200 192 D C 1.866 178.175 176.300 0.014 0.000 0.978 192 D CA 1.220 55.216 54.000 -0.006 0.000 0.833 192 D CB -0.116 40.676 40.800 -0.014 0.000 0.961 192 D HN 0.302 nan 8.370 nan 0.000 0.470 193 M N -0.791 118.828 119.600 0.031 0.000 2.558 193 M HA 0.113 4.608 4.480 0.025 0.000 0.255 193 M C 1.059 177.385 176.300 0.044 0.000 1.113 193 M CA 0.649 55.972 55.300 0.039 0.000 1.097 193 M CB 0.371 33.000 32.600 0.050 0.000 1.426 193 M HN 0.059 nan 8.290 nan 0.000 0.488 194 G N 1.434 110.263 108.800 0.048 0.000 2.221 194 G HA2 -0.200 3.775 3.960 0.025 0.000 0.265 194 G HA3 -0.200 3.775 3.960 0.025 0.000 0.265 194 G C 0.369 175.304 174.900 0.058 0.000 1.041 194 G CA 0.330 45.459 45.100 0.049 0.000 0.807 194 G HN 0.575 nan 8.290 nan 0.000 0.502 195 V N -1.881 118.074 119.914 0.067 0.000 3.121 195 V HA 0.415 4.550 4.120 0.025 0.000 0.344 195 V C 1.860 178.011 176.094 0.094 0.000 1.390 195 V CA 0.912 63.257 62.300 0.076 0.000 1.177 195 V CB 0.632 32.501 31.823 0.076 0.000 1.163 195 V HN 0.471 nan 8.190 nan 0.000 0.484 196 E N 1.822 122.054 120.200 0.053 0.000 2.267 196 E HA -0.268 4.097 4.350 0.025 0.000 0.197 196 E C 1.524 178.289 176.600 0.275 0.000 0.998 196 E CA 1.512 57.921 56.400 0.014 0.000 0.830 196 E CB -0.267 29.182 29.700 -0.417 0.000 0.751 196 E HN 0.695 nan 8.360 nan 0.000 0.491 197 K N 0.336 120.847 120.400 0.185 0.000 2.217 197 K HA -0.024 4.311 4.320 0.025 0.000 0.202 197 K C 1.875 178.662 176.600 0.313 0.000 1.051 197 K CA 1.685 58.105 56.287 0.222 0.000 0.952 197 K CB 0.106 32.687 32.500 0.134 0.000 0.736 197 K HN 0.386 nan 8.250 nan 0.000 0.453 198 T N -3.239 111.434 114.554 0.198 0.000 2.975 198 T HA 0.197 4.562 4.350 0.025 0.000 0.257 198 T C 0.306 175.020 174.700 0.024 0.000 1.003 198 T CA -0.448 61.706 62.100 0.090 0.000 0.932 198 T CB 0.481 69.383 68.868 0.057 0.000 1.087 198 T HN -0.220 nan 8.240 nan 0.000 0.512 199 V N 1.531 121.508 119.914 0.105 0.000 2.531 199 V HA 0.799 4.934 4.120 0.025 0.000 0.301 199 V C 0.642 176.836 176.094 0.167 0.000 1.034 199 V CA -0.838 61.492 62.300 0.051 0.000 0.865 199 V CB 1.352 33.226 31.823 0.084 0.000 0.995 199 V HN 0.513 nan 8.190 nan 0.000 0.424 200 G N 2.330 111.121 108.800 -0.015 0.000 2.531 200 G HA2 0.710 4.685 3.960 0.025 0.000 0.313 200 G HA3 0.710 4.685 3.960 0.025 0.000 0.313 200 G C -1.577 173.473 174.900 0.249 0.000 1.238 200 G CA -0.447 44.730 45.100 0.129 0.000 0.994 200 G HN 0.519 nan 8.290 nan 0.000 0.493 201 F N -0.449 119.482 119.950 -0.031 0.000 2.551 201 F HA 0.735 5.278 4.527 0.027 0.000 0.316 201 F C -0.885 174.505 175.800 -0.683 0.000 1.089 201 F CA -1.456 56.417 58.000 -0.211 0.000 0.915 201 F CB 1.851 40.838 39.000 -0.021 0.000 1.186 201 F HN 0.243 nan 8.300 nan 0.000 0.456 202 I N 7.436 126.985 120.570 -1.703 0.000 2.503 202 I HA 0.311 4.497 4.170 0.025 0.000 0.282 202 I C -2.605 172.534 176.117 -1.630 0.000 1.059 202 I CA -1.936 58.417 61.300 -1.578 0.000 1.081 202 I CB 2.057 39.404 38.000 -1.088 0.000 1.210 202 I HN 0.338 nan 8.210 nan 0.000 0.450 203 P HA 0.406 nan 4.420 nan 0.000 0.281 203 P C -0.836 176.099 177.300 -0.608 0.000 1.252 203 P CA -0.013 62.541 63.100 -0.910 0.000 0.778 203 P CB 1.927 33.048 31.700 -0.965 0.000 0.895 204 A N 2.190 124.758 122.820 -0.420 0.000 2.564 204 A HA 0.838 5.173 4.320 0.025 0.000 0.288 204 A C -0.044 177.445 177.584 -0.158 0.000 1.164 204 A CA -0.482 51.383 52.037 -0.287 0.000 0.712 204 A CB 0.885 19.682 19.000 -0.339 0.000 1.303 204 A HN 0.787 nan 8.150 nan 0.000 0.418 205 G N -1.037 107.704 108.800 -0.099 0.000 3.273 205 G HA2 0.435 4.410 3.960 0.025 0.000 0.325 205 G HA3 0.435 4.410 3.960 0.025 0.000 0.325 205 G C 1.442 176.334 174.900 -0.013 0.000 0.960 205 G CA 1.079 46.155 45.100 -0.040 0.000 0.808 205 G HN 2.912 nan 8.290 nan 0.000 0.387 206 G N -0.683 108.122 108.800 0.007 0.000 2.176 206 G HA2 -0.009 3.966 3.960 0.025 0.000 0.253 206 G HA3 -0.009 3.966 3.960 0.025 0.000 0.253 206 G C 0.553 175.489 174.900 0.060 0.000 0.979 206 G CA 0.439 45.559 45.100 0.034 0.000 0.641 206 G HN 1.991 nan 8.290 nan 0.000 0.530 207 V N 0.944 120.890 119.914 0.053 0.000 2.387 207 V HA 0.385 4.520 4.120 0.025 0.000 0.260 207 V C 1.434 177.554 176.094 0.044 0.000 1.054 207 V CA 0.676 63.036 62.300 0.101 0.000 0.967 207 V CB 0.794 32.685 31.823 0.113 0.000 1.036 207 V HN 0.455 nan 8.190 nan 0.000 0.481 208 R N 2.045 122.573 120.500 0.048 0.000 2.287 208 R HA 0.153 4.508 4.340 0.025 0.000 0.197 208 R C 0.814 177.112 176.300 -0.003 0.000 0.900 208 R CA 0.487 56.597 56.100 0.016 0.000 1.052 208 R CB 0.763 31.078 30.300 0.024 0.000 1.117 208 R HN 0.754 nan 8.270 nan 0.000 0.568 209 T N -3.335 111.222 114.554 0.004 0.000 2.924 209 T HA 0.576 4.942 4.350 0.025 0.000 0.291 209 T C 1.081 175.759 174.700 -0.037 0.000 1.045 209 T CA -0.392 61.700 62.100 -0.013 0.000 1.015 209 T CB 2.237 71.106 68.868 0.001 0.000 1.103 209 T HN 0.001 nan 8.240 nan 0.000 0.496 210 A N 1.218 124.011 122.820 -0.045 0.000 1.917 210 A HA -0.107 4.228 4.320 0.025 0.000 0.219 210 A C 2.037 179.600 177.584 -0.036 0.000 1.182 210 A CA 2.117 54.119 52.037 -0.057 0.000 0.633 210 A CB -1.148 17.831 19.000 -0.036 0.000 0.819 210 A HN 0.940 nan 8.150 nan 0.000 0.448 211 E N 0.028 120.218 120.200 -0.017 0.000 2.077 211 E HA -0.157 4.208 4.350 0.025 0.000 0.193 211 E C 1.957 178.554 176.600 -0.005 0.000 0.989 211 E CA 1.520 57.914 56.400 -0.011 0.000 0.800 211 E CB -0.247 29.447 29.700 -0.010 0.000 0.746 211 E HN 0.779 nan 8.360 nan 0.000 0.452 212 E N 0.341 120.549 120.200 0.014 0.000 2.051 212 E HA -0.190 4.175 4.350 0.025 0.000 0.192 212 E C 2.109 178.805 176.600 0.160 0.000 0.991 212 E CA 1.009 57.441 56.400 0.053 0.000 0.799 212 E CB -0.212 29.570 29.700 0.137 0.000 0.748 212 E HN 0.287 nan 8.360 nan 0.000 0.449 213 A N 1.369 124.252 122.820 0.105 0.000 1.908 213 A HA -0.304 4.031 4.320 0.025 0.000 0.218 213 A C 2.154 179.852 177.584 0.190 0.000 1.181 213 A CA 1.806 53.872 52.037 0.048 0.000 0.627 213 A CB -0.612 18.111 19.000 -0.462 0.000 0.818 213 A HN 0.260 nan 8.150 nan 0.000 0.445 214 Q N -0.367 119.475 119.800 0.071 0.000 2.096 214 Q HA -0.262 4.094 4.340 0.025 0.000 0.204 214 Q C 2.124 178.172 176.000 0.080 0.000 0.982 214 Q CA 2.162 58.005 55.803 0.066 0.000 0.850 214 Q CB -0.155 28.594 28.738 0.019 0.000 0.901 214 Q HN 0.680 nan 8.270 nan 0.000 0.422 215 K N -0.753 119.666 120.400 0.031 0.000 2.026 215 K HA -0.188 4.148 4.320 0.025 0.000 0.208 215 K C 1.844 178.443 176.600 -0.001 0.000 1.048 215 K CA 1.589 57.845 56.287 -0.052 0.000 0.929 215 K CB -0.203 32.184 32.500 -0.188 0.000 0.713 215 K HN 0.233 nan 8.250 nan 0.000 0.439 216 Y N 0.876 121.317 120.300 0.235 0.000 2.165 216 Y HA -0.192 4.373 4.550 0.026 0.000 0.286 216 Y C 1.982 178.037 175.900 0.258 0.000 1.155 216 Y CA 1.281 59.580 58.100 0.331 0.000 1.164 216 Y CB -0.291 38.492 38.460 0.539 0.000 0.978 216 Y HN 0.019 nan 8.280 nan 0.000 0.513 217 L N -1.097 120.325 121.223 0.331 0.000 2.093 217 L HA -0.196 4.159 4.340 0.025 0.000 0.208 217 L C 2.636 179.548 176.870 0.070 0.000 1.085 217 L CA 0.968 55.846 54.840 0.064 0.000 0.755 217 L CB -0.763 41.338 42.059 0.069 0.000 0.904 217 L HN 0.217 nan 8.230 nan 0.000 0.435 218 A N 0.389 123.258 122.820 0.082 0.000 1.933 218 A HA -0.190 4.145 4.320 0.025 0.000 0.218 218 A C 2.194 179.799 177.584 0.036 0.000 1.175 218 A CA 1.528 53.591 52.037 0.043 0.000 0.628 218 A CB -0.641 18.371 19.000 0.020 0.000 0.814 218 A HN 0.367 nan 8.150 nan 0.000 0.444 219 I N -0.265 120.340 120.570 0.058 0.000 2.179 219 I HA -0.285 3.900 4.170 0.025 0.000 0.242 219 I C 3.003 179.147 176.117 0.045 0.000 1.088 219 I CA 1.102 62.421 61.300 0.032 0.000 1.357 219 I CB -0.476 37.556 38.000 0.053 0.000 1.051 219 I HN 0.350 nan 8.210 nan 0.000 0.409 220 A N 0.736 123.662 122.820 0.176 0.000 1.883 220 A HA -0.266 4.069 4.320 0.025 0.000 0.217 220 A C 1.961 179.682 177.584 0.228 0.000 1.186 220 A CA 2.283 54.515 52.037 0.325 0.000 0.624 220 A CB -0.712 18.567 19.000 0.465 0.000 0.822 220 A HN 0.364 nan 8.150 nan 0.000 0.444 221 D N -0.721 119.761 120.400 0.136 0.000 2.123 221 D HA -0.174 4.481 4.640 0.025 0.000 0.196 221 D C 1.911 178.222 176.300 0.018 0.000 0.992 221 D CA 1.538 55.595 54.000 0.095 0.000 0.833 221 D CB -0.361 40.473 40.800 0.057 0.000 0.954 221 D HN 0.758 nan 8.370 nan 0.000 0.455 222 E N 0.276 120.456 120.200 -0.034 0.000 2.028 222 E HA -0.130 4.235 4.350 0.025 0.000 0.191 222 E C 2.301 178.779 176.600 -0.202 0.000 0.988 222 E CA 0.556 56.898 56.400 -0.096 0.000 0.799 222 E CB -0.103 29.541 29.700 -0.094 0.000 0.755 222 E HN 0.212 nan 8.360 nan 0.000 0.447 223 L N -0.620 120.396 121.223 -0.344 0.000 2.093 223 L HA -0.109 4.246 4.340 0.025 0.000 0.208 223 L C 1.608 177.949 176.870 -0.880 0.000 1.085 223 L CA 0.991 55.392 54.840 -0.731 0.000 0.755 223 L CB -0.068 41.315 42.059 -1.128 0.000 0.904 223 L HN 0.188 nan 8.230 nan 0.000 0.435 224 F N -1.049 118.751 119.950 -0.250 0.000 2.746 224 F HA 0.448 4.990 4.527 0.025 0.000 0.320 224 F C 1.089 176.823 175.800 -0.110 0.000 1.097 224 F CA 0.031 57.837 58.000 -0.322 0.000 1.195 224 F CB 0.233 38.757 39.000 -0.794 0.000 1.056 224 F HN 0.007 nan 8.300 nan 0.000 0.562 225 G N 0.741 109.590 108.800 0.081 0.000 2.692 225 G HA2 0.104 4.080 3.960 0.025 0.000 0.686 225 G HA3 0.104 4.080 3.960 0.025 0.000 0.686 225 G C 0.667 175.660 174.900 0.156 0.000 1.243 225 G CA -0.537 44.621 45.100 0.096 0.000 0.782 225 G HN 0.464 nan 8.290 nan 0.000 0.625 226 A N -0.183 122.700 122.820 0.106 0.000 2.121 226 A HA 0.126 4.461 4.320 0.025 0.000 0.218 226 A C 1.811 179.464 177.584 0.114 0.000 1.154 226 A CA 2.338 54.435 52.037 0.100 0.000 0.679 226 A CB -0.155 18.880 19.000 0.060 0.000 0.795 226 A HN 0.664 nan 8.150 nan 0.000 0.458 227 D N -2.338 118.139 120.400 0.128 0.000 2.349 227 D HA -0.025 4.630 4.640 0.025 0.000 0.215 227 D C 1.253 177.631 176.300 0.130 0.000 1.016 227 D CA 0.138 54.201 54.000 0.105 0.000 0.870 227 D CB -0.242 40.607 40.800 0.082 0.000 0.917 227 D HN 0.764 nan 8.370 nan 0.000 0.524 228 W N 2.143 123.441 121.300 -0.003 0.000 2.409 228 W HA 0.075 4.750 4.660 0.025 0.000 0.299 228 W C 1.100 177.604 176.519 -0.026 0.000 1.203 228 W CA 0.974 58.278 57.345 -0.068 0.000 1.298 228 W CB 0.040 29.476 29.460 -0.040 0.000 1.127 228 W HN -0.125 nan 8.180 nan 0.000 0.528 229 A N 2.319 125.151 122.820 0.021 0.000 3.077 229 A HA 0.172 4.507 4.320 0.025 0.000 0.255 229 A C -0.270 177.248 177.584 -0.110 0.000 1.728 229 A CA 0.283 52.228 52.037 -0.153 0.000 1.383 229 A CB -1.806 17.112 19.000 -0.137 0.000 1.097 229 A HN 0.372 nan 8.150 nan 0.000 0.634 230 D N -0.050 120.275 120.400 -0.125 0.000 2.451 230 D HA 0.450 5.105 4.640 0.025 0.000 0.259 230 D C 1.224 177.507 176.300 -0.028 0.000 1.201 230 D CA -0.076 53.904 54.000 -0.034 0.000 1.028 230 D CB 0.530 41.333 40.800 0.005 0.000 1.095 230 D HN 0.075 nan 8.370 nan 0.000 0.539 231 A N -0.323 122.497 122.820 -0.001 0.000 1.978 231 A HA -0.217 4.118 4.320 0.025 0.000 0.220 231 A C 2.106 179.681 177.584 -0.015 0.000 1.170 231 A CA 2.066 54.106 52.037 0.005 0.000 0.636 231 A CB -0.769 18.256 19.000 0.040 0.000 0.810 231 A HN 0.493 nan 8.150 nan 0.000 0.448 232 R N -0.545 119.916 120.500 -0.064 0.000 2.148 232 R HA -0.089 4.266 4.340 0.025 0.000 0.227 232 R C 1.126 177.185 176.300 -0.401 0.000 1.103 232 R CA 1.963 57.949 56.100 -0.190 0.000 0.983 232 R CB -0.639 29.469 30.300 -0.319 0.000 0.874 232 R HN 0.686 nan 8.270 nan 0.000 0.451 233 H N -3.023 115.895 119.070 -0.253 0.000 2.652 233 H HA 0.292 4.864 4.556 0.026 0.000 0.274 233 H C -0.971 174.096 175.328 -0.436 0.000 1.021 233 H CA 0.165 55.890 56.048 -0.538 0.000 1.187 233 H CB 0.505 29.468 29.762 -1.332 0.000 1.505 233 H HN 0.046 nan 8.280 nan 0.000 0.530 234 Y N 0.200 120.307 120.300 -0.322 0.000 2.519 234 Y HA 0.609 5.174 4.550 0.026 0.000 0.336 234 Y C -1.462 174.172 175.900 -0.442 0.000 1.089 234 Y CA -1.036 56.860 58.100 -0.339 0.000 1.025 234 Y CB 1.522 39.821 38.460 -0.267 0.000 1.318 234 Y HN 0.042 nan 8.280 nan 0.000 0.452 235 A N 3.250 125.610 122.820 -0.767 0.000 2.606 235 A HA 0.775 5.110 4.320 0.025 0.000 0.293 235 A C -2.389 174.650 177.584 -0.907 0.000 1.082 235 A CA -0.622 50.950 52.037 -0.773 0.000 0.685 235 A CB 0.966 19.120 19.000 -1.410 0.000 1.284 235 A HN 0.500 nan 8.150 nan 0.000 0.408 236 F N 0.890 120.575 119.950 -0.442 0.000 2.388 236 F HA 0.526 5.067 4.527 0.024 0.000 0.358 236 F C 1.133 176.684 175.800 -0.416 0.000 1.122 236 F CA -0.162 57.617 58.000 -0.368 0.000 1.056 236 F CB 2.158 41.062 39.000 -0.160 0.000 1.155 236 F HN 0.689 nan 8.300 nan 0.000 0.461 237 G N 2.703 111.307 108.800 -0.328 0.000 2.448 237 G HA2 0.579 4.554 3.960 0.025 0.000 0.309 237 G HA3 0.579 4.554 3.960 0.025 0.000 0.309 237 G C -0.570 174.241 174.900 -0.149 0.000 1.027 237 G CA 0.039 44.944 45.100 -0.325 0.000 1.104 237 G HN 0.904 nan 8.290 nan 0.000 0.428 238 A N 1.710 124.490 122.820 -0.067 0.000 2.564 238 A HA 0.875 5.210 4.320 0.025 0.000 0.291 238 A C 0.411 177.994 177.584 -0.002 0.000 1.102 238 A CA 0.300 52.324 52.037 -0.022 0.000 0.660 238 A CB 0.891 19.884 19.000 -0.012 0.000 1.283 238 A HN 1.420 nan 8.150 nan 0.000 0.430 239 S N -1.253 114.446 115.700 -0.002 0.000 4.238 239 S HA 0.144 4.629 4.470 0.025 0.000 0.167 239 S C 1.417 176.013 174.600 -0.007 0.000 0.921 239 S CA 0.972 59.174 58.200 0.002 0.000 1.128 239 S CB -0.497 62.711 63.200 0.012 0.000 1.636 239 S HN 0.957 nan 8.310 nan 0.000 0.753 240 S N 2.617 118.315 115.700 -0.004 0.000 2.469 240 S HA 0.027 4.512 4.470 0.025 0.000 0.238 240 S C 1.698 176.288 174.600 -0.016 0.000 0.998 240 S CA 1.065 59.261 58.200 -0.006 0.000 0.957 240 S CB -0.720 62.480 63.200 0.001 0.000 0.764 240 S HN 0.433 nan 8.310 nan 0.000 0.514 241 L N 1.789 122.995 121.223 -0.028 0.000 2.081 241 L HA -0.116 4.240 4.340 0.025 0.000 0.212 241 L C 1.981 178.815 176.870 -0.061 0.000 1.080 241 L CA 1.442 56.248 54.840 -0.056 0.000 0.754 241 L CB -0.770 41.232 42.059 -0.095 0.000 0.893 241 L HN 0.295 nan 8.230 nan 0.000 0.433 242 L N 0.023 121.217 121.223 -0.047 0.000 2.012 242 L HA -0.171 4.185 4.340 0.025 0.000 0.210 242 L C 2.542 179.394 176.870 -0.030 0.000 1.073 242 L CA 2.259 57.073 54.840 -0.042 0.000 0.748 242 L CB -1.241 40.801 42.059 -0.029 0.000 0.891 242 L HN 0.312 nan 8.230 nan 0.000 0.431 243 A N -1.748 121.062 122.820 -0.017 0.000 1.940 243 A HA -0.243 4.092 4.320 0.025 0.000 0.219 243 A C 2.536 180.121 177.584 0.000 0.000 1.176 243 A CA 2.022 54.057 52.037 -0.002 0.000 0.631 243 A CB -1.123 17.879 19.000 0.003 0.000 0.814 243 A HN 0.561 nan 8.150 nan 0.000 0.446 244 S N -0.556 115.137 115.700 -0.012 0.000 2.368 244 S HA -0.077 4.408 4.470 0.025 0.000 0.224 244 S C 1.931 176.522 174.600 -0.015 0.000 1.029 244 S CA 1.339 59.532 58.200 -0.013 0.000 0.988 244 S CB -0.482 62.704 63.200 -0.023 0.000 0.838 244 S HN 0.502 nan 8.310 nan 0.000 0.462 245 L N 0.885 122.087 121.223 -0.034 0.000 2.046 245 L HA -0.087 4.268 4.340 0.025 0.000 0.208 245 L C 2.452 179.324 176.870 0.004 0.000 1.077 245 L CA 1.159 55.978 54.840 -0.035 0.000 0.747 245 L CB -0.602 41.416 42.059 -0.069 0.000 0.896 245 L HN 0.331 nan 8.230 nan 0.000 0.432 246 L N -0.230 121.000 121.223 0.011 0.000 2.093 246 L HA -0.217 4.138 4.340 0.025 0.000 0.208 246 L C 2.684 179.637 176.870 0.138 0.000 1.085 246 L CA 1.208 56.087 54.840 0.065 0.000 0.755 246 L CB -0.420 41.657 42.059 0.030 0.000 0.904 246 L HN 0.227 nan 8.230 nan 0.000 0.435 247 K N 0.313 120.759 120.400 0.076 0.000 2.057 247 K HA -0.185 4.150 4.320 0.025 0.000 0.207 247 K C 2.148 178.777 176.600 0.048 0.000 1.049 247 K CA 1.388 57.711 56.287 0.059 0.000 0.931 247 K CB -0.136 32.382 32.500 0.030 0.000 0.714 247 K HN 0.269 nan 8.250 nan 0.000 0.440 248 A N 0.633 123.476 122.820 0.037 0.000 1.972 248 A HA -0.110 4.226 4.320 0.025 0.000 0.219 248 A C 1.916 179.528 177.584 0.046 0.000 1.169 248 A CA 1.261 53.314 52.037 0.027 0.000 0.635 248 A CB -0.439 18.568 19.000 0.012 0.000 0.810 248 A HN 0.328 nan 8.150 nan 0.000 0.446 249 L N -1.557 119.721 121.223 0.092 0.000 2.558 249 L HA 0.219 4.575 4.340 0.025 0.000 0.225 249 L C 1.428 178.381 176.870 0.138 0.000 1.128 249 L CA 0.551 55.478 54.840 0.144 0.000 0.868 249 L CB -0.002 42.181 42.059 0.206 0.000 1.006 249 L HN 0.578 nan 8.230 nan 0.000 0.454 250 G N -0.588 108.253 108.800 0.067 0.000 2.167 250 G HA2 -0.268 3.707 3.960 0.025 0.000 0.194 250 G HA3 -0.268 3.707 3.960 0.025 0.000 0.194 250 G C -0.461 174.235 174.900 -0.340 0.000 1.027 250 G CA -0.642 44.386 45.100 -0.120 0.000 0.717 250 G HN 0.260 nan 8.290 nan 0.000 0.501 251 Y N -0.244 120.052 120.300 -0.006 0.000 2.346 251 Y HA 0.554 5.119 4.550 0.025 0.000 0.332 251 Y C 0.931 176.827 175.900 -0.006 0.000 0.985 251 Y CA -0.032 58.064 58.100 -0.005 0.000 1.112 251 Y CB 1.890 40.347 38.460 -0.005 0.000 1.170 251 Y HN 1.283 nan 8.280 nan 0.000 0.447 252 G N 0.000 108.864 108.800 0.106 0.000 5.446 252 G HA2 0.000 3.975 3.960 0.025 0.000 0.244 252 G HA3 0.000 3.975 3.960 0.025 0.000 0.244 252 G CA 0.000 45.139 45.100 0.066 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925