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 1oih_1_A DATA FIRST_RESID 13 DATA SEQUENCE LELDVHPVAG RIGAEIRGVK LSPDLDAATV EAIQAALVRH KVIFFRGQTH DATA SEQUENCE LDDQSQEGFA KLLGEPVAXX XXPVVDGTRY LLQLDXXXXX RANSWHTDVT DATA SEQUENCE FVEAYPKASI LRSVVAPASG GDTVWANTAA AYQELPEPLR ELADKLWAVH DATA SEQUENCE SNEXXXXXXX XXXXXXXXXX XXXXXXXXVY ETEHPVVRVH PISGERALQL DATA SEQUENCE GHFVKRIKGY SLADSQHLFA VLQGHVTRLE NTVRWRWEAG DVAIWDNRAT DATA SEQUENCE QHYAVDDYGT QPRIVRRVTL AGEVPVGVDG QLSRTTRK 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 13 L HA 0.000 nan 4.340 nan 0.000 0.249 13 L C 0.000 176.877 176.870 0.011 0.000 1.165 13 L CA 0.000 54.847 54.840 0.012 0.000 0.813 13 L CB 0.000 42.070 42.059 0.018 0.000 0.961 14 E N 5.040 125.245 120.200 0.009 0.000 2.129 14 E HA 0.683 5.033 4.350 0.000 0.000 0.268 14 E C -0.978 175.625 176.600 0.005 0.000 0.900 14 E CA -0.460 55.942 56.400 0.003 0.000 0.755 14 E CB 1.499 31.196 29.700 -0.005 0.000 1.117 14 E HN 0.749 nan 8.360 nan 0.000 0.410 15 L N 1.158 122.384 121.223 0.005 0.000 2.456 15 L HA 0.323 4.663 4.340 0.000 0.000 0.257 15 L C 0.427 177.281 176.870 -0.026 0.000 1.162 15 L CA -0.870 53.975 54.840 0.008 0.000 0.808 15 L CB 1.248 43.320 42.059 0.021 0.000 1.136 15 L HN 0.619 nan 8.230 nan 0.000 0.466 16 D N 1.458 121.851 120.400 -0.013 0.000 2.483 16 D HA 0.223 4.863 4.640 0.000 0.000 0.220 16 D C -0.818 175.424 176.300 -0.096 0.000 1.173 16 D CA -0.110 53.870 54.000 -0.033 0.000 0.964 16 D CB 0.269 41.107 40.800 0.062 0.000 1.046 16 D HN 0.031 nan 8.370 nan 0.000 0.517 17 V N 4.873 124.639 119.914 -0.246 0.000 2.427 17 V HA 0.288 4.408 4.120 0.000 0.000 0.286 17 V C 0.066 175.852 176.094 -0.512 0.000 1.034 17 V CA -0.672 61.458 62.300 -0.283 0.000 0.893 17 V CB 1.604 33.290 31.823 -0.228 0.000 0.982 17 V HN 0.459 nan 8.190 nan 0.000 0.452 18 H N 4.183 123.168 119.070 -0.142 0.000 2.887 18 H HA 0.323 4.879 4.556 0.000 0.000 0.300 18 H C -2.647 172.610 175.328 -0.118 0.000 1.038 18 H CA -1.892 54.097 56.048 -0.097 0.000 1.352 18 H CB 1.977 31.707 29.762 -0.054 0.000 1.473 18 H HN 0.435 nan 8.280 nan 0.000 0.503 19 P HA -0.089 nan 4.420 nan 0.000 0.265 19 P C 0.906 178.231 177.300 0.043 0.000 1.187 19 P CA 0.155 63.229 63.100 -0.043 0.000 0.766 19 P CB 1.450 33.155 31.700 0.009 0.000 0.820 20 V N 1.808 121.764 119.914 0.070 0.000 2.690 20 V HA 0.207 4.327 4.120 0.000 0.000 0.240 20 V C 0.964 177.108 176.094 0.083 0.000 1.078 20 V CA 1.664 64.022 62.300 0.096 0.000 1.102 20 V CB -0.468 31.448 31.823 0.156 0.000 0.800 20 V HN 0.622 nan 8.190 nan 0.000 0.479 21 A N -0.384 122.496 122.820 0.100 0.000 2.347 21 A HA 0.697 5.017 4.320 0.000 0.000 0.301 21 A C 1.337 178.969 177.584 0.079 0.000 1.163 21 A CA 0.252 52.340 52.037 0.084 0.000 0.860 21 A CB 0.809 19.869 19.000 0.101 0.000 1.367 21 A HN 0.272 nan 8.150 nan 0.000 0.461 22 G N -0.922 107.917 108.800 0.065 0.000 2.422 22 G HA2 -0.040 3.921 3.960 0.000 0.000 0.218 22 G HA3 -0.040 3.921 3.960 0.000 0.000 0.218 22 G C 1.153 176.093 174.900 0.067 0.000 1.140 22 G CA 0.763 45.899 45.100 0.059 0.000 0.775 22 G HN 0.649 nan 8.290 nan 0.000 0.545 23 R N -1.197 119.347 120.500 0.072 0.000 2.476 23 R HA 0.548 4.888 4.340 0.000 0.000 0.276 23 R C -0.285 176.066 176.300 0.085 0.000 0.941 23 R CA -0.113 56.028 56.100 0.067 0.000 1.088 23 R CB 0.851 31.182 30.300 0.051 0.000 1.216 23 R HN 0.362 nan 8.270 nan 0.000 0.533 24 I N -0.937 119.699 120.570 0.111 0.000 2.800 24 I HA 0.447 4.617 4.170 0.000 0.000 0.294 24 I C -1.688 174.513 176.117 0.140 0.000 1.538 24 I CA -0.229 61.146 61.300 0.125 0.000 1.010 24 I CB 2.132 40.208 38.000 0.127 0.000 1.381 24 I HN 0.240 nan 8.210 nan 0.000 0.462 25 G N 4.522 113.389 108.800 0.112 0.000 2.895 25 G HA2 0.498 4.458 3.960 0.000 0.000 0.686 25 G HA3 0.498 4.458 3.960 0.000 0.000 0.686 25 G C -1.126 173.791 174.900 0.028 0.000 1.108 25 G CA -0.222 44.930 45.100 0.087 0.000 0.761 25 G HN 1.678 nan 8.290 nan 0.000 0.611 26 A N 1.485 124.249 122.820 -0.093 0.000 2.517 26 A HA 0.827 5.147 4.320 0.000 0.000 0.297 26 A C -0.306 177.196 177.584 -0.137 0.000 1.050 26 A CA 0.221 52.127 52.037 -0.219 0.000 0.694 26 A CB 1.771 20.356 19.000 -0.692 0.000 1.277 26 A HN 1.309 nan 8.150 nan 0.000 0.400 27 E N 2.099 122.275 120.200 -0.041 0.000 2.249 27 E HA 0.582 4.932 4.350 0.000 0.000 0.280 27 E C -1.139 175.362 176.600 -0.166 0.000 1.016 27 E CA -0.426 55.933 56.400 -0.069 0.000 0.830 27 E CB 0.737 30.489 29.700 0.087 0.000 1.081 27 E HN 0.554 nan 8.360 nan 0.000 0.395 28 I N 4.907 125.255 120.570 -0.370 0.000 2.355 28 I HA 0.352 4.522 4.170 0.000 0.000 0.288 28 I C 0.267 176.314 176.117 -0.116 0.000 0.999 28 I CA -0.599 60.513 61.300 -0.314 0.000 1.163 28 I CB 1.329 38.987 38.000 -0.570 0.000 1.316 28 I HN 0.421 nan 8.210 nan 0.000 0.454 29 R N 3.283 123.802 120.500 0.032 0.000 2.674 29 R HA 0.598 4.938 4.340 0.000 0.000 0.266 29 R C 0.857 177.211 176.300 0.089 0.000 1.016 29 R CA -0.193 55.953 56.100 0.076 0.000 1.062 29 R CB 1.315 31.673 30.300 0.096 0.000 1.142 29 R HN 0.889 nan 8.270 nan 0.000 0.517 30 G N -0.017 108.833 108.800 0.084 0.000 2.159 30 G HA2 -0.234 3.726 3.960 0.000 0.000 0.256 30 G HA3 -0.234 3.726 3.960 0.000 0.000 0.256 30 G C -0.307 174.646 174.900 0.087 0.000 0.977 30 G CA 0.048 45.192 45.100 0.073 0.000 0.652 30 G HN 0.354 nan 8.290 nan 0.000 0.531 31 V N 0.786 120.777 119.914 0.129 0.000 2.487 31 V HA 0.554 4.674 4.120 0.000 0.000 0.298 31 V C 0.330 176.475 176.094 0.084 0.000 1.028 31 V CA -0.814 61.564 62.300 0.129 0.000 0.860 31 V CB 1.917 33.875 31.823 0.226 0.000 0.991 31 V HN 0.331 nan 8.190 nan 0.000 0.427 32 K N 6.001 126.434 120.400 0.054 0.000 2.299 32 K HA 0.497 4.817 4.320 0.000 0.000 0.268 32 K C -0.554 176.075 176.600 0.047 0.000 1.075 32 K CA -0.563 55.793 56.287 0.116 0.000 0.936 32 K CB 0.550 33.151 32.500 0.168 0.000 1.228 32 K HN 0.639 nan 8.250 nan 0.000 0.454 33 L N 3.482 124.629 121.223 -0.126 0.000 2.525 33 L HA 0.031 4.371 4.340 0.000 0.000 0.278 33 L C 0.349 177.006 176.870 -0.355 0.000 1.218 33 L CA 0.437 54.974 54.840 -0.506 0.000 0.878 33 L CB 0.463 41.922 42.059 -1.000 0.000 1.127 33 L HN 0.861 nan 8.230 nan 0.000 0.492 34 S N 1.695 117.248 115.700 -0.245 0.000 2.615 34 S HA 0.410 4.880 4.470 0.000 0.000 0.268 34 S C -2.634 172.020 174.600 0.089 0.000 1.146 34 S CA -1.028 57.109 58.200 -0.105 0.000 0.818 34 S CB 1.783 64.909 63.200 -0.124 0.000 1.111 34 S HN 0.296 nan 8.310 nan 0.000 0.465 35 P HA 0.197 nan 4.420 nan 0.000 0.242 35 P C -0.144 177.182 177.300 0.042 0.000 1.197 35 P CA 0.725 63.867 63.100 0.070 0.000 0.765 35 P CB -0.157 31.562 31.700 0.032 0.000 0.936 36 D N -1.112 119.306 120.400 0.031 0.000 2.402 36 D HA 0.121 4.761 4.640 0.000 0.000 0.216 36 D C 0.631 176.948 176.300 0.028 0.000 1.128 36 D CA -0.036 53.975 54.000 0.019 0.000 0.833 36 D CB 0.260 41.063 40.800 0.004 0.000 0.971 36 D HN 0.209 nan 8.370 nan 0.000 0.503 37 L N 2.119 123.374 121.223 0.053 0.000 2.485 37 L HA 0.012 4.352 4.340 0.000 0.000 0.275 37 L C 0.933 177.827 176.870 0.040 0.000 1.207 37 L CA -0.182 54.692 54.840 0.056 0.000 0.855 37 L CB 0.340 42.461 42.059 0.103 0.000 1.114 37 L HN 0.011 nan 8.230 nan 0.000 0.485 38 D N 1.773 122.193 120.400 0.033 0.000 2.383 38 D HA 0.207 4.847 4.640 0.000 0.000 0.248 38 D C 0.774 177.086 176.300 0.021 0.000 1.170 38 D CA -0.123 53.890 54.000 0.022 0.000 0.977 38 D CB 1.078 41.889 40.800 0.019 0.000 1.120 38 D HN 0.497 nan 8.370 nan 0.000 0.481 39 A N 0.540 123.366 122.820 0.011 0.000 1.933 39 A HA 0.055 4.375 4.320 0.000 0.000 0.218 39 A C 2.149 179.739 177.584 0.010 0.000 1.175 39 A CA 2.231 54.271 52.037 0.004 0.000 0.628 39 A CB -1.204 17.794 19.000 -0.003 0.000 0.814 39 A HN 0.705 nan 8.150 nan 0.000 0.444 40 A N -1.072 121.756 122.820 0.015 0.000 1.898 40 A HA -0.032 4.288 4.320 0.000 0.000 0.216 40 A C 2.293 179.895 177.584 0.030 0.000 1.181 40 A CA 2.138 54.185 52.037 0.017 0.000 0.620 40 A CB -1.167 17.843 19.000 0.016 0.000 0.819 40 A HN 0.412 nan 8.150 nan 0.000 0.442 41 T N -0.203 114.376 114.554 0.040 0.000 2.708 41 T HA -0.126 4.224 4.350 0.000 0.000 0.266 41 T C 1.882 176.627 174.700 0.076 0.000 1.037 41 T CA 1.672 63.809 62.100 0.063 0.000 1.146 41 T CB -0.435 68.473 68.868 0.067 0.000 0.865 41 T HN 0.145 nan 8.240 nan 0.000 0.435 42 V N 1.467 121.417 119.914 0.060 0.000 2.343 42 V HA -0.163 3.957 4.120 0.000 0.000 0.247 42 V C 2.542 178.655 176.094 0.032 0.000 1.051 42 V CA 1.897 64.227 62.300 0.050 0.000 1.036 42 V CB -0.577 31.253 31.823 0.012 0.000 0.654 42 V HN 0.575 nan 8.190 nan 0.000 0.451 43 E N 0.476 120.688 120.200 0.019 0.000 2.077 43 E HA -0.213 4.137 4.350 0.000 0.000 0.193 43 E C 2.189 178.802 176.600 0.021 0.000 0.989 43 E CA 1.375 57.779 56.400 0.008 0.000 0.800 43 E CB -0.196 29.503 29.700 -0.000 0.000 0.746 43 E HN 0.555 nan 8.360 nan 0.000 0.452 44 A N 0.982 123.824 122.820 0.037 0.000 1.969 44 A HA -0.094 4.226 4.320 0.000 0.000 0.218 44 A C 2.134 179.758 177.584 0.068 0.000 1.169 44 A CA 0.958 53.022 52.037 0.044 0.000 0.635 44 A CB -0.470 18.558 19.000 0.047 0.000 0.810 44 A HN 0.327 nan 8.150 nan 0.000 0.445 45 I N -0.556 120.075 120.570 0.101 0.000 2.179 45 I HA -0.268 3.902 4.170 0.000 0.000 0.242 45 I C 2.706 178.880 176.117 0.094 0.000 1.088 45 I CA 1.158 62.550 61.300 0.152 0.000 1.357 45 I CB -0.353 37.789 38.000 0.237 0.000 1.051 45 I HN 0.349 nan 8.210 nan 0.000 0.409 46 Q N 0.600 120.430 119.800 0.050 0.000 2.084 46 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 46 Q C 2.448 178.451 176.000 0.005 0.000 0.978 46 Q CA 1.877 57.687 55.803 0.012 0.000 0.844 46 Q CB -0.385 28.342 28.738 -0.018 0.000 0.898 46 Q HN 0.583 nan 8.270 nan 0.000 0.426 47 A N 1.012 123.837 122.820 0.008 0.000 1.898 47 A HA -0.045 4.275 4.320 0.000 0.000 0.216 47 A C 2.333 179.924 177.584 0.010 0.000 1.181 47 A CA 1.708 53.742 52.037 -0.006 0.000 0.620 47 A CB -0.580 18.417 19.000 -0.006 0.000 0.819 47 A HN 0.365 nan 8.150 nan 0.000 0.442 48 A N -0.527 122.326 122.820 0.054 0.000 1.930 48 A HA -0.003 4.317 4.320 0.000 0.000 0.217 48 A C 2.109 179.755 177.584 0.104 0.000 1.175 48 A CA 1.658 53.775 52.037 0.133 0.000 0.627 48 A CB -0.563 18.497 19.000 0.101 0.000 0.815 48 A HN 0.664 nan 8.150 nan 0.000 0.443 49 L N -0.157 121.094 121.223 0.045 0.000 2.017 49 L HA -0.097 4.243 4.340 0.000 0.000 0.208 49 L C 2.351 179.237 176.870 0.027 0.000 1.073 49 L CA 1.930 56.782 54.840 0.021 0.000 0.745 49 L CB -0.505 41.565 42.059 0.019 0.000 0.894 49 L HN 0.140 nan 8.230 nan 0.000 0.432 50 V N -0.228 119.695 119.914 0.015 0.000 2.358 50 V HA -0.224 3.896 4.120 0.000 0.000 0.246 50 V C 2.764 178.845 176.094 -0.022 0.000 1.047 50 V CA 1.953 64.266 62.300 0.022 0.000 1.035 50 V CB -0.644 31.147 31.823 -0.053 0.000 0.658 50 V HN 0.512 nan 8.190 nan 0.000 0.452 51 R N -0.806 119.633 120.500 -0.102 0.000 2.066 51 R HA -0.113 4.227 4.340 0.000 0.000 0.232 51 R C 2.224 178.317 176.300 -0.346 0.000 1.131 51 R CA 1.552 57.488 56.100 -0.273 0.000 0.955 51 R CB -0.134 29.895 30.300 -0.451 0.000 0.851 51 R HN 0.593 nan 8.270 nan 0.000 0.432 52 H N -0.787 118.262 119.070 -0.035 0.000 2.648 52 H HA 0.212 4.768 4.556 0.000 0.000 0.265 52 H C 0.640 175.927 175.328 -0.069 0.000 0.961 52 H CA 0.576 56.592 56.048 -0.054 0.000 1.185 52 H CB 0.931 30.639 29.762 -0.089 0.000 1.449 52 H HN 0.067 nan 8.280 nan 0.000 0.523 53 K N -0.445 119.973 120.400 0.030 0.000 3.467 53 K HA -0.166 4.154 4.320 0.000 0.000 0.375 53 K C 0.005 176.564 176.600 -0.068 0.000 0.589 53 K CA 1.237 57.536 56.287 0.020 0.000 1.651 53 K CB -0.945 31.589 32.500 0.057 0.000 1.135 53 K HN 0.192 nan 8.250 nan 0.000 0.459 54 V N 1.280 121.044 119.914 -0.251 0.000 2.686 54 V HA 0.705 4.825 4.120 0.000 0.000 0.306 54 V C -1.322 174.282 176.094 -0.816 0.000 1.065 54 V CA -0.549 61.364 62.300 -0.644 0.000 0.894 54 V CB 1.469 32.545 31.823 -1.244 0.000 1.004 54 V HN 0.286 nan 8.190 nan 0.000 0.424 55 I N 2.886 122.916 120.570 -0.901 0.000 2.689 55 I HA 0.751 4.921 4.170 0.000 0.000 0.299 55 I C -1.616 173.788 176.117 -1.187 0.000 1.059 55 I CA -0.706 60.058 61.300 -0.892 0.000 1.055 55 I CB 2.343 40.062 38.000 -0.469 0.000 1.243 55 I HN 0.462 nan 8.210 nan 0.000 0.425 56 F N 3.689 123.204 119.950 -0.725 0.000 2.540 56 F HA 0.632 5.159 4.527 0.000 0.000 0.317 56 F C -0.922 174.456 175.800 -0.703 0.000 1.104 56 F CA -0.602 56.930 58.000 -0.779 0.000 0.913 56 F CB 1.936 40.132 39.000 -1.340 0.000 1.170 56 F HN 0.240 nan 8.300 nan 0.000 0.450 57 F N 2.469 122.393 119.950 -0.044 0.000 2.445 57 F HA 0.556 5.083 4.527 0.000 0.000 0.348 57 F C 0.258 176.108 175.800 0.083 0.000 1.125 57 F CA -0.924 57.081 58.000 0.009 0.000 0.983 57 F CB 1.292 40.271 39.000 -0.036 0.000 1.198 57 F HN 0.279 nan 8.300 nan 0.000 0.436 58 R N 0.764 121.416 120.500 0.253 0.000 2.528 58 R HA 0.569 4.909 4.340 0.000 0.000 0.271 58 R C 0.881 177.267 176.300 0.143 0.000 1.056 58 R CA -0.108 56.136 56.100 0.239 0.000 1.117 58 R CB 0.887 31.315 30.300 0.214 0.000 1.085 58 R HN 0.920 nan 8.270 nan 0.000 0.530 59 G N 1.126 109.992 108.800 0.110 0.000 2.176 59 G HA2 -0.231 3.729 3.960 0.000 0.000 0.252 59 G HA3 -0.231 3.729 3.960 0.000 0.000 0.252 59 G C 0.162 175.017 174.900 -0.075 0.000 1.024 59 G CA -0.122 44.992 45.100 0.024 0.000 0.755 59 G HN 0.494 nan 8.290 nan 0.000 0.507 60 Q N 0.700 120.474 119.800 -0.043 0.000 2.642 60 Q HA 0.151 4.491 4.340 0.000 0.000 0.319 60 Q C 1.952 177.928 176.000 -0.040 0.000 1.030 60 Q CA 0.813 56.508 55.803 -0.181 0.000 0.943 60 Q CB -0.274 28.473 28.738 0.014 0.000 1.323 60 Q HN 0.774 nan 8.270 nan 0.000 0.419 61 T N -3.746 110.764 114.554 -0.072 0.000 3.035 61 T HA -0.148 4.203 4.350 0.000 0.000 0.268 61 T C 1.508 176.278 174.700 0.117 0.000 1.109 61 T CA 1.235 63.359 62.100 0.039 0.000 1.119 61 T CB -0.462 68.418 68.868 0.019 0.000 0.900 61 T HN 0.698 nan 8.240 nan 0.000 0.503 62 H N -0.313 118.765 119.070 0.013 0.000 2.495 62 H HA 0.247 4.803 4.556 0.000 0.000 0.287 62 H C 0.778 176.105 175.328 -0.002 0.000 1.033 62 H CA -0.565 55.485 56.048 0.003 0.000 1.307 62 H CB -0.211 29.547 29.762 -0.007 0.000 1.401 62 H HN 0.280 nan 8.280 nan 0.000 0.555 63 L N 4.181 125.693 121.223 0.481 0.000 2.315 63 L HA 0.123 4.463 4.340 0.000 0.000 0.283 63 L C -0.492 176.417 176.870 0.064 0.000 1.089 63 L CA -0.403 54.499 54.840 0.103 0.000 0.833 63 L CB 0.692 42.837 42.059 0.143 0.000 1.170 63 L HN 0.420 nan 8.230 nan 0.000 0.442 64 D N 1.635 122.042 120.400 0.011 0.000 2.569 64 D HA 0.214 4.854 4.640 0.000 0.000 0.266 64 D C 0.483 176.799 176.300 0.027 0.000 1.164 64 D CA -0.497 53.519 54.000 0.027 0.000 1.071 64 D CB 0.491 41.302 40.800 0.018 0.000 1.183 64 D HN 0.395 nan 8.370 nan 0.000 0.613 65 D N -0.679 119.740 120.400 0.031 0.000 2.116 65 D HA -0.185 4.455 4.640 0.000 0.000 0.193 65 D C 1.813 178.135 176.300 0.037 0.000 0.998 65 D CA 1.742 55.764 54.000 0.036 0.000 0.836 65 D CB -0.162 40.655 40.800 0.029 0.000 0.951 65 D HN 0.385 nan 8.370 nan 0.000 0.449 66 Q N 0.126 119.941 119.800 0.024 0.000 2.079 66 Q HA 0.037 4.377 4.340 0.000 0.000 0.200 66 Q C 2.324 178.340 176.000 0.028 0.000 0.974 66 Q CA 0.892 56.710 55.803 0.025 0.000 0.840 66 Q CB -0.281 28.464 28.738 0.011 0.000 0.898 66 Q HN 0.078 nan 8.270 nan 0.000 0.430 67 S N 0.376 116.082 115.700 0.009 0.000 2.402 67 S HA -0.185 4.285 4.470 0.000 0.000 0.229 67 S C 1.810 176.439 174.600 0.049 0.000 1.021 67 S CA 1.062 59.261 58.200 -0.003 0.000 0.974 67 S CB -0.156 62.998 63.200 -0.077 0.000 0.800 67 S HN 0.431 nan 8.310 nan 0.000 0.484 68 Q N 1.180 121.015 119.800 0.059 0.000 2.084 68 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 68 Q C 2.127 178.214 176.000 0.145 0.000 0.978 68 Q CA 1.594 57.467 55.803 0.117 0.000 0.844 68 Q CB -0.156 28.639 28.738 0.095 0.000 0.898 68 Q HN 0.653 nan 8.270 nan 0.000 0.426 69 E N -0.915 119.345 120.200 0.101 0.000 2.077 69 E HA -0.150 4.200 4.350 0.000 0.000 0.193 69 E C 1.828 178.467 176.600 0.066 0.000 0.989 69 E CA 1.232 57.690 56.400 0.097 0.000 0.800 69 E CB -0.330 29.444 29.700 0.124 0.000 0.746 69 E HN 0.522 nan 8.360 nan 0.000 0.452 70 G N 0.211 109.051 108.800 0.067 0.000 2.408 70 G HA2 -0.268 3.692 3.960 0.000 0.000 0.217 70 G HA3 -0.268 3.692 3.960 0.000 0.000 0.217 70 G C 1.326 176.245 174.900 0.031 0.000 1.150 70 G CA 0.558 45.682 45.100 0.040 0.000 0.776 70 G HN 0.392 nan 8.290 nan 0.000 0.542 71 F N 2.617 122.532 119.950 -0.059 0.000 2.134 71 F HA 0.062 4.589 4.527 0.000 0.000 0.299 71 F C 2.677 178.427 175.800 -0.083 0.000 1.097 71 F CA 1.271 59.222 58.000 -0.082 0.000 1.264 71 F CB -0.399 38.538 39.000 -0.106 0.000 1.001 71 F HN 0.212 nan 8.300 nan 0.000 0.479 72 A N 0.444 123.069 122.820 -0.325 0.000 1.933 72 A HA -0.219 4.101 4.320 0.000 0.000 0.218 72 A C 2.218 179.565 177.584 -0.395 0.000 1.175 72 A CA 1.852 53.630 52.037 -0.433 0.000 0.628 72 A CB -0.758 18.134 19.000 -0.179 0.000 0.814 72 A HN 0.503 nan 8.150 nan 0.000 0.444 73 K N -0.265 119.978 120.400 -0.261 0.000 2.280 73 K HA 0.030 4.350 4.320 0.000 0.000 0.202 73 K C 1.459 177.926 176.600 -0.222 0.000 1.047 73 K CA 0.862 57.022 56.287 -0.212 0.000 0.942 73 K CB -0.304 32.124 32.500 -0.119 0.000 0.739 73 K HN 0.508 nan 8.250 nan 0.000 0.457 74 L N 0.451 121.503 121.223 -0.286 0.000 2.376 74 L HA -0.095 4.246 4.340 0.000 0.000 0.219 74 L C 1.785 178.497 176.870 -0.263 0.000 1.133 74 L CA 0.750 55.444 54.840 -0.242 0.000 0.816 74 L CB -0.202 41.713 42.059 -0.239 0.000 0.933 74 L HN 0.184 nan 8.230 nan 0.000 0.449 75 L N -1.349 119.663 121.223 -0.351 0.000 2.513 75 L HA 0.334 4.674 4.340 0.000 0.000 0.222 75 L C 0.994 177.738 176.870 -0.210 0.000 1.096 75 L CA 0.277 54.948 54.840 -0.283 0.000 0.857 75 L CB 0.173 42.021 42.059 -0.352 0.000 1.026 75 L HN 0.311 nan 8.230 nan 0.000 0.469 76 G N -0.715 107.957 108.800 -0.214 0.000 2.335 76 G HA2 0.382 4.343 3.960 0.000 0.000 0.291 76 G HA3 0.382 4.343 3.960 0.000 0.000 0.291 76 G C -1.650 173.131 174.900 -0.197 0.000 1.261 76 G CA -0.039 44.954 45.100 -0.179 0.000 0.871 76 G HN -0.133 nan 8.290 nan 0.000 0.491 77 E N 0.628 120.715 120.200 -0.190 0.000 2.081 77 E HA 0.733 5.083 4.350 0.000 0.000 0.276 77 E C -2.742 173.675 176.600 -0.305 0.000 0.950 77 E CA -1.723 54.543 56.400 -0.224 0.000 0.776 77 E CB 0.948 30.552 29.700 -0.160 0.000 1.094 77 E HN 0.425 nan 8.360 nan 0.000 0.402 78 P HA 0.257 nan 4.420 nan 0.000 0.271 78 P C -0.313 176.644 177.300 -0.572 0.000 1.218 78 P CA -0.259 62.457 63.100 -0.639 0.000 0.780 78 P CB 1.250 32.282 31.700 -1.113 0.000 0.901 79 V N -0.688 119.077 119.914 -0.248 0.000 2.680 79 V HA 0.899 5.019 4.120 0.000 0.000 0.309 79 V C -0.158 176.022 176.094 0.143 0.000 1.052 79 V CA -1.238 61.043 62.300 -0.033 0.000 0.908 79 V CB 1.418 33.227 31.823 -0.023 0.000 1.001 79 V HN 0.627 nan 8.190 nan 0.000 0.431 86 V N -0.627 119.295 119.914 0.013 0.000 3.109 86 V HA 0.712 4.832 4.120 0.000 0.000 0.317 86 V C 0.407 176.507 176.094 0.011 0.000 1.074 86 V CA -0.823 61.487 62.300 0.016 0.000 1.033 86 V CB 1.314 33.134 31.823 -0.004 0.000 1.111 86 V HN 0.309 nan 8.190 nan 0.000 0.458 87 V N 1.776 121.700 119.914 0.017 0.000 2.655 87 V HA 0.094 4.214 4.120 0.000 0.000 0.300 87 V C 0.366 176.461 176.094 0.001 0.000 1.044 87 V CA 0.068 62.376 62.300 0.014 0.000 1.095 87 V CB 0.105 31.941 31.823 0.023 0.000 0.952 87 V HN 0.983 nan 8.190 nan 0.000 0.485 88 D N 3.403 123.804 120.400 0.001 0.000 2.488 88 D HA 0.319 4.959 4.640 0.000 0.000 0.238 88 D C 1.165 177.461 176.300 -0.007 0.000 1.138 88 D CA 1.621 55.617 54.000 -0.005 0.000 0.873 88 D CB 0.880 41.678 40.800 -0.002 0.000 1.183 88 D HN 0.982 nan 8.370 nan 0.000 0.458 89 G N 1.281 110.071 108.800 -0.016 0.000 2.157 89 G HA2 -0.229 3.731 3.960 0.000 0.000 0.248 89 G HA3 -0.229 3.731 3.960 0.000 0.000 0.248 89 G C 0.505 175.391 174.900 -0.022 0.000 0.979 89 G CA 0.723 45.813 45.100 -0.016 0.000 0.650 89 G HN 0.868 nan 8.290 nan 0.000 0.529 90 T N -4.071 110.463 114.554 -0.034 0.000 2.887 90 T HA 0.744 5.094 4.350 0.000 0.000 0.292 90 T C 0.624 175.249 174.700 -0.126 0.000 1.087 90 T CA -0.029 62.041 62.100 -0.050 0.000 1.009 90 T CB 2.340 71.204 68.868 -0.007 0.000 1.203 90 T HN 0.182 nan 8.240 nan 0.000 0.518 91 R N -1.045 119.306 120.500 -0.248 0.000 2.279 91 R HA 0.269 4.609 4.340 0.000 0.000 0.195 91 R C 0.330 176.285 176.300 -0.575 0.000 0.905 91 R CA 0.209 55.994 56.100 -0.524 0.000 1.044 91 R CB 0.319 30.085 30.300 -0.891 0.000 1.056 91 R HN 0.752 nan 8.270 nan 0.000 0.535 92 Y N -1.124 119.179 120.300 0.004 0.000 2.499 92 Y HA 0.249 4.799 4.550 0.000 0.000 0.253 92 Y C -0.356 175.551 175.900 0.012 0.000 1.105 92 Y CA -0.813 57.290 58.100 0.005 0.000 1.240 92 Y CB 0.615 39.072 38.460 -0.006 0.000 1.289 92 Y HN -0.083 nan 8.280 nan 0.000 0.534 93 L N 1.985 123.286 121.223 0.131 0.000 2.281 93 L HA 0.431 4.771 4.340 0.000 0.000 0.285 93 L C -0.712 176.205 176.870 0.077 0.000 1.074 93 L CA -0.682 54.218 54.840 0.101 0.000 0.817 93 L CB 0.590 42.695 42.059 0.077 0.000 1.168 93 L HN 0.102 nan 8.230 nan 0.000 0.434 94 L N 4.876 126.149 121.223 0.083 0.000 2.295 94 L HA 0.474 4.814 4.340 0.000 0.000 0.285 94 L C -0.374 176.536 176.870 0.067 0.000 1.035 94 L CA 0.020 54.906 54.840 0.076 0.000 0.806 94 L CB 1.497 43.612 42.059 0.093 0.000 1.214 94 L HN 0.778 nan 8.230 nan 0.000 0.426 95 Q N 4.225 124.057 119.800 0.054 0.000 2.257 95 Q HA 0.523 4.864 4.340 0.000 0.000 0.255 95 Q C -1.740 174.288 176.000 0.047 0.000 0.920 95 Q CA -0.680 55.149 55.803 0.043 0.000 0.927 95 Q CB 1.047 29.804 28.738 0.031 0.000 1.229 95 Q HN 0.608 nan 8.270 nan 0.000 0.433 96 L N 4.909 126.155 121.223 0.039 0.000 2.325 96 L HA 0.522 4.862 4.340 0.000 0.000 0.281 96 L C -0.792 176.090 176.870 0.020 0.000 1.004 96 L CA -0.510 54.356 54.840 0.043 0.000 0.823 96 L CB 0.770 42.866 42.059 0.061 0.000 1.236 96 L HN 0.837 nan 8.230 nan 0.000 0.415 104 A N 1.466 124.248 122.820 -0.064 0.000 3.282 104 A HA 0.157 4.477 4.320 0.000 0.000 0.287 104 A C -0.072 177.319 177.584 -0.322 0.000 1.366 104 A CA -0.472 51.507 52.037 -0.097 0.000 1.069 104 A CB -1.105 17.922 19.000 0.045 0.000 1.109 104 A HN 0.711 nan 8.150 nan 0.000 0.638 105 N N -0.088 118.337 118.700 -0.458 0.000 3.303 105 N HA 0.276 5.016 4.740 0.000 0.000 0.304 105 N C -0.374 174.498 175.510 -1.063 0.000 1.302 105 N CA 0.050 52.489 53.050 -1.018 0.000 1.213 105 N CB 0.392 38.540 38.487 -0.565 0.000 1.481 105 N HN 0.094 nan 8.380 nan 0.000 0.546 106 S N 0.838 116.028 115.700 -0.850 0.000 2.562 106 S HA 0.223 4.693 4.470 0.000 0.000 0.274 106 S C -1.455 173.135 174.600 -0.016 0.000 1.160 106 S CA -0.885 57.187 58.200 -0.214 0.000 0.933 106 S CB 0.421 63.659 63.200 0.063 0.000 1.100 106 S HN 0.468 nan 8.310 nan 0.000 0.468 107 W N 6.383 127.792 121.300 0.182 0.000 2.308 107 W HA 0.368 5.028 4.660 0.000 0.000 0.324 107 W C 1.091 177.493 176.519 -0.195 0.000 1.387 107 W CA 0.489 57.844 57.345 0.017 0.000 1.250 107 W CB 0.355 29.853 29.460 0.064 0.000 1.257 107 W HN 0.661 nan 8.180 nan 0.000 0.554 108 H N 0.116 119.049 119.070 -0.229 0.000 3.014 108 H HA 0.454 5.010 4.556 0.000 0.000 0.337 108 H C -1.354 173.828 175.328 -0.244 0.000 1.320 108 H CA -1.114 54.654 56.048 -0.465 0.000 1.128 108 H CB 0.975 30.011 29.762 -1.210 0.000 1.862 108 H HN 0.054 nan 8.280 nan 0.000 0.536 109 T N 2.009 116.567 114.554 0.007 0.000 2.829 109 T HA 0.150 4.500 4.350 0.000 0.000 0.282 109 T C -0.347 174.520 174.700 0.279 0.000 0.990 109 T CA -0.647 61.511 62.100 0.096 0.000 1.028 109 T CB 0.820 69.680 68.868 -0.013 0.000 0.951 109 T HN 0.391 nan 8.240 nan 0.000 0.460 110 D N 2.370 123.006 120.400 0.394 0.000 2.417 110 D HA 0.133 4.773 4.640 0.000 0.000 0.250 110 D C 0.934 177.315 176.300 0.135 0.000 1.166 110 D CA 0.240 54.515 54.000 0.459 0.000 0.881 110 D CB 0.725 41.825 40.800 0.501 0.000 1.164 110 D HN 0.481 nan 8.370 nan 0.000 0.467 111 V N 2.026 121.966 119.914 0.043 0.000 5.117 111 V HA -0.307 3.813 4.120 0.000 0.000 0.285 111 V C 1.783 177.425 176.094 -0.755 0.000 0.490 111 V CA 1.630 63.556 62.300 -0.623 0.000 0.728 111 V CB -2.885 28.696 31.823 -0.403 0.000 0.597 111 V HN 0.806 nan 8.190 nan 0.000 1.265 112 T N -2.337 111.927 114.554 -0.482 0.000 3.163 112 T HA -0.000 4.350 4.350 0.000 0.000 0.260 112 T C 1.082 175.741 174.700 -0.068 0.000 1.156 112 T CA 1.205 63.066 62.100 -0.399 0.000 1.072 112 T CB -0.521 68.176 68.868 -0.284 0.000 0.937 112 T HN 1.024 nan 8.240 nan 0.000 0.528 113 F N 2.214 122.087 119.950 -0.127 0.000 2.771 113 F HA 0.413 4.940 4.527 0.000 0.000 0.299 113 F C 0.537 176.353 175.800 0.027 0.000 1.177 113 F CA -1.127 56.857 58.000 -0.027 0.000 1.450 113 F CB -1.148 37.740 39.000 -0.186 0.000 1.114 113 F HN 0.179 nan 8.300 nan 0.000 0.587 114 V N -1.770 118.058 119.914 -0.144 0.000 2.994 114 V HA 0.413 4.533 4.120 0.000 0.000 0.318 114 V C 1.090 177.264 176.094 0.134 0.000 1.085 114 V CA -0.737 61.568 62.300 0.009 0.000 0.998 114 V CB 1.757 33.539 31.823 -0.068 0.000 1.063 114 V HN 0.187 nan 8.190 nan 0.000 0.447 115 E N 1.701 121.947 120.200 0.077 0.000 2.046 115 E HA 0.112 4.462 4.350 0.000 0.000 0.190 115 E C 1.036 177.698 176.600 0.102 0.000 0.982 115 E CA 1.162 57.606 56.400 0.074 0.000 0.800 115 E CB 0.052 29.759 29.700 0.011 0.000 0.756 115 E HN 1.010 nan 8.360 nan 0.000 0.449 116 A N 1.267 124.098 122.820 0.020 0.000 2.937 116 A HA 0.286 4.606 4.320 0.000 0.000 0.338 116 A C -0.681 176.859 177.584 -0.073 0.000 1.273 116 A CA -0.724 51.264 52.037 -0.081 0.000 0.937 116 A CB -0.555 18.406 19.000 -0.066 0.000 1.133 116 A HN 0.354 nan 8.150 nan 0.000 0.491 117 Y N 0.116 120.392 120.300 -0.041 0.000 2.299 117 Y HA 0.616 5.166 4.550 0.000 0.000 0.335 117 Y C -2.679 173.188 175.900 -0.055 0.000 1.287 117 Y CA -3.356 54.694 58.100 -0.082 0.000 1.424 117 Y CB -0.612 37.777 38.460 -0.118 0.000 1.326 117 Y HN 0.285 nan 8.280 nan 0.000 0.567 118 P HA 0.020 nan 4.420 nan 0.000 0.267 118 P C -0.171 177.174 177.300 0.076 0.000 1.200 118 P CA -0.011 63.135 63.100 0.078 0.000 0.772 118 P CB 0.713 32.462 31.700 0.082 0.000 0.855 119 K N 1.864 122.247 120.400 -0.028 0.000 2.305 119 K HA 0.353 4.673 4.320 0.000 0.000 0.199 119 K C 0.335 176.913 176.600 -0.037 0.000 1.047 119 K CA 0.343 56.612 56.287 -0.030 0.000 0.976 119 K CB 0.286 32.752 32.500 -0.056 0.000 0.765 119 K HN 0.406 nan 8.250 nan 0.000 0.474 120 A N 0.191 122.939 122.820 -0.120 0.000 2.597 120 A HA 0.571 4.891 4.320 0.000 0.000 0.292 120 A C -1.417 175.902 177.584 -0.442 0.000 1.057 120 A CA -0.841 51.020 52.037 -0.293 0.000 0.674 120 A CB 1.760 20.620 19.000 -0.233 0.000 1.278 120 A HN 0.083 nan 8.150 nan 0.000 0.416 121 S N -0.449 114.727 115.700 -0.872 0.000 2.570 121 S HA 0.775 5.246 4.470 0.000 0.000 0.286 121 S C -1.095 173.091 174.600 -0.690 0.000 1.099 121 S CA -0.337 57.377 58.200 -0.809 0.000 0.913 121 S CB 1.349 63.933 63.200 -1.026 0.000 1.085 121 S HN 0.578 nan 8.310 nan 0.000 0.480 122 I N 2.481 122.871 120.570 -0.300 0.000 2.410 122 I HA 0.462 4.632 4.170 0.000 0.000 0.286 122 I C -1.249 174.902 176.117 0.057 0.000 1.009 122 I CA -0.383 60.884 61.300 -0.055 0.000 1.111 122 I CB 1.499 39.529 38.000 0.051 0.000 1.262 122 I HN 0.333 nan 8.210 nan 0.000 0.443 123 L N 7.614 128.967 121.223 0.217 0.000 2.356 123 L HA 0.633 4.973 4.340 0.000 0.000 0.277 123 L C -0.426 176.630 176.870 0.311 0.000 0.996 123 L CA -0.295 54.729 54.840 0.307 0.000 0.822 123 L CB 1.274 43.692 42.059 0.598 0.000 1.256 123 L HN 0.661 nan 8.230 nan 0.000 0.413 124 R N 2.854 123.456 120.500 0.169 0.000 2.637 124 R HA 0.668 5.008 4.340 0.000 0.000 0.291 124 R C -1.104 175.207 176.300 0.017 0.000 0.963 124 R CA -0.478 55.723 56.100 0.167 0.000 0.901 124 R CB 1.831 32.214 30.300 0.139 0.000 1.160 124 R HN 0.647 nan 8.270 nan 0.000 0.457 125 S N 2.549 118.284 115.700 0.060 0.000 2.439 125 S HA 0.202 4.672 4.470 0.000 0.000 0.282 125 S C 0.618 175.235 174.600 0.029 0.000 1.170 125 S CA -0.773 57.393 58.200 -0.056 0.000 1.054 125 S CB 1.171 64.451 63.200 0.133 0.000 0.956 125 S HN 0.509 nan 8.310 nan 0.000 0.490 126 V N 5.375 125.277 119.914 -0.019 0.000 2.492 126 V HA 0.212 4.332 4.120 0.000 0.000 0.241 126 V C 0.151 176.249 176.094 0.006 0.000 1.041 126 V CA 0.592 62.898 62.300 0.009 0.000 1.057 126 V CB 0.314 32.138 31.823 0.001 0.000 0.711 126 V HN 0.709 nan 8.190 nan 0.000 0.468 127 V N 0.522 120.421 119.914 -0.025 0.000 2.525 127 V HA 0.825 4.945 4.120 0.000 0.000 0.299 127 V C -0.509 175.552 176.094 -0.056 0.000 1.034 127 V CA -0.485 61.801 62.300 -0.023 0.000 0.863 127 V CB 1.360 33.170 31.823 -0.020 0.000 0.999 127 V HN 0.292 nan 8.190 nan 0.000 0.423 128 A N 6.369 129.175 122.820 -0.022 0.000 2.319 128 A HA 0.929 5.249 4.320 0.000 0.000 0.310 128 A C -2.733 174.836 177.584 -0.025 0.000 1.152 128 A CA -1.718 50.305 52.037 -0.023 0.000 0.783 128 A CB 1.049 20.097 19.000 0.080 0.000 1.184 128 A HN 0.641 nan 8.150 nan 0.000 0.474 129 P HA 0.160 nan 4.420 nan 0.000 0.265 129 P C 1.004 178.307 177.300 0.006 0.000 1.187 129 P CA 0.546 63.627 63.100 -0.032 0.000 0.766 129 P CB 0.883 32.541 31.700 -0.071 0.000 0.820 130 A N 2.280 125.112 122.820 0.019 0.000 1.969 130 A HA 0.019 4.339 4.320 0.000 0.000 0.218 130 A C 0.865 178.460 177.584 0.019 0.000 1.169 130 A CA 1.652 53.700 52.037 0.017 0.000 0.635 130 A CB -0.567 18.444 19.000 0.018 0.000 0.810 130 A HN 0.625 nan 8.150 nan 0.000 0.445 131 S N -2.869 112.853 115.700 0.037 0.000 2.540 131 S HA 0.626 5.096 4.470 0.000 0.000 0.275 131 S C 0.041 174.690 174.600 0.082 0.000 1.123 131 S CA 0.121 58.347 58.200 0.042 0.000 0.907 131 S CB 1.205 64.426 63.200 0.035 0.000 1.081 131 S HN 2.156 nan 8.310 nan 0.000 0.476 132 G N 1.011 109.860 108.800 0.082 0.000 2.782 132 G HA2 0.358 4.318 3.960 0.000 0.000 0.228 132 G HA3 0.358 4.318 3.960 0.000 0.000 0.228 132 G C 0.754 175.725 174.900 0.119 0.000 1.372 132 G CA 0.484 45.667 45.100 0.139 0.000 0.862 132 G HN 2.640 nan 8.290 nan 0.000 0.547 133 G N -1.374 107.538 108.800 0.186 0.000 2.144 133 G HA2 -0.021 3.939 3.960 0.000 0.000 0.218 133 G HA3 -0.021 3.939 3.960 0.000 0.000 0.218 133 G C 0.075 175.088 174.900 0.187 0.000 0.988 133 G CA 1.064 46.158 45.100 -0.010 0.000 0.659 133 G HN 1.278 nan 8.290 nan 0.000 0.522 134 D N 0.715 121.249 120.400 0.224 0.000 2.360 134 D HA 0.552 5.192 4.640 0.000 0.000 0.242 134 D C 0.662 177.131 176.300 0.283 0.000 1.184 134 D CA 0.725 54.882 54.000 0.262 0.000 0.930 134 D CB 0.768 41.640 40.800 0.119 0.000 1.161 134 D HN 0.094 nan 8.370 nan 0.000 0.447 135 T N 0.093 114.823 114.554 0.293 0.000 2.856 135 T HA 0.538 4.888 4.350 0.000 0.000 0.283 135 T C -0.391 174.248 174.700 -0.102 0.000 1.008 135 T CA -0.696 61.412 62.100 0.013 0.000 0.997 135 T CB 1.480 70.313 68.868 -0.058 0.000 0.992 135 T HN 0.000 nan 8.240 nan 0.000 0.454 136 V N 2.588 122.329 119.914 -0.288 0.000 2.555 136 V HA 0.549 4.669 4.120 0.000 0.000 0.302 136 V C -0.748 175.253 176.094 -0.155 0.000 1.038 136 V CA -1.027 61.236 62.300 -0.063 0.000 0.887 136 V CB 1.815 33.593 31.823 -0.075 0.000 0.991 136 V HN 0.785 nan 8.190 nan 0.000 0.434 137 W N 1.769 123.190 121.300 0.202 0.000 2.689 137 W HA 0.803 5.463 4.660 0.000 0.000 0.340 137 W C -0.176 176.520 176.519 0.294 0.000 1.060 137 W CA -0.790 56.689 57.345 0.224 0.000 1.218 137 W CB 2.478 31.986 29.460 0.080 0.000 1.410 137 W HN 0.643 nan 8.180 nan 0.000 0.528 138 A N 2.620 125.728 122.820 0.481 0.000 2.350 138 A HA 0.364 4.684 4.320 0.000 0.000 0.324 138 A C -0.580 177.097 177.584 0.154 0.000 1.118 138 A CA -0.708 51.436 52.037 0.179 0.000 0.783 138 A CB 1.246 20.152 19.000 -0.157 0.000 1.236 138 A HN 0.516 nan 8.150 nan 0.000 0.457 139 N N 1.711 120.469 118.700 0.097 0.000 2.437 139 N HA 0.124 4.864 4.740 0.000 0.000 0.243 139 N C 1.094 176.630 175.510 0.044 0.000 1.041 139 N CA 0.502 53.601 53.050 0.083 0.000 0.940 139 N CB 1.076 39.608 38.487 0.075 0.000 1.133 139 N HN 0.667 nan 8.380 nan 0.000 0.506 140 T N 0.309 114.889 114.554 0.043 0.000 3.085 140 T HA 0.087 4.437 4.350 0.000 0.000 0.263 140 T C 1.556 176.282 174.700 0.042 0.000 1.127 140 T CA 0.638 62.751 62.100 0.023 0.000 1.103 140 T CB 0.100 68.976 68.868 0.013 0.000 0.921 140 T HN 0.340 nan 8.240 nan 0.000 0.510 141 A N 1.649 124.496 122.820 0.044 0.000 1.898 141 A HA 0.537 4.857 4.320 0.000 0.000 0.214 141 A C 2.774 180.414 177.584 0.094 0.000 1.183 141 A CA 1.216 53.289 52.037 0.062 0.000 0.622 141 A CB -1.290 17.736 19.000 0.044 0.000 0.824 141 A HN 0.657 nan 8.150 nan 0.000 0.444 142 A N 0.075 122.932 122.820 0.062 0.000 1.933 142 A HA 0.150 4.470 4.320 0.000 0.000 0.218 142 A C 2.474 180.081 177.584 0.038 0.000 1.175 142 A CA 2.073 54.138 52.037 0.048 0.000 0.628 142 A CB -0.966 18.056 19.000 0.037 0.000 0.814 142 A HN 1.006 nan 8.150 nan 0.000 0.444 143 A N -1.427 121.415 122.820 0.038 0.000 1.902 143 A HA -0.122 4.198 4.320 0.000 0.000 0.217 143 A C 2.141 179.720 177.584 -0.009 0.000 1.181 143 A CA 1.668 53.717 52.037 0.020 0.000 0.623 143 A CB -0.859 18.148 19.000 0.012 0.000 0.818 143 A HN 0.743 nan 8.150 nan 0.000 0.443 144 Y N 0.571 120.826 120.300 -0.075 0.000 2.128 144 Y HA -0.276 4.274 4.550 0.000 0.000 0.284 144 Y C 2.521 178.364 175.900 -0.096 0.000 1.154 144 Y CA 2.452 60.499 58.100 -0.088 0.000 1.149 144 Y CB -0.390 38.035 38.460 -0.058 0.000 0.976 144 Y HN 0.431 nan 8.280 nan 0.000 0.505 145 Q N -0.100 119.719 119.800 0.031 0.000 2.167 145 Q HA -0.207 4.133 4.340 0.000 0.000 0.202 145 Q C 1.965 177.875 176.000 -0.149 0.000 0.970 145 Q CA 1.608 57.383 55.803 -0.047 0.000 0.855 145 Q CB -0.206 28.558 28.738 0.044 0.000 0.911 145 Q HN 0.774 nan 8.270 nan 0.000 0.438 146 E N 0.436 120.547 120.200 -0.149 0.000 2.482 146 E HA -0.044 4.306 4.350 0.000 0.000 0.196 146 E C -0.019 176.413 176.600 -0.280 0.000 1.047 146 E CA -0.082 56.223 56.400 -0.158 0.000 0.869 146 E CB -0.055 29.598 29.700 -0.079 0.000 0.836 146 E HN 0.249 nan 8.360 nan 0.000 0.520 147 L N 2.551 123.522 121.223 -0.420 0.000 2.453 147 L HA 0.205 4.545 4.340 0.000 0.000 0.272 147 L C -1.992 174.692 176.870 -0.309 0.000 1.182 147 L CA -2.020 52.532 54.840 -0.479 0.000 0.858 147 L CB -0.102 41.648 42.059 -0.516 0.000 1.120 147 L HN -0.091 nan 8.230 nan 0.000 0.474 148 P HA 0.012 nan 4.420 nan 0.000 0.266 148 P C 0.766 177.975 177.300 -0.152 0.000 1.193 148 P CA 0.377 63.390 63.100 -0.145 0.000 0.770 148 P CB 0.563 32.207 31.700 -0.094 0.000 0.836 149 E N 4.189 124.321 120.200 -0.115 0.000 2.086 149 E HA -0.217 4.133 4.350 0.000 0.000 0.200 149 E C -0.675 175.877 176.600 -0.080 0.000 1.012 149 E CA 2.173 58.512 56.400 -0.101 0.000 0.812 149 E CB -2.909 26.755 29.700 -0.060 0.000 0.743 149 E HN 0.553 nan 8.360 nan 0.000 0.453 150 P HA -0.084 nan 4.420 nan 0.000 0.216 150 P C 1.583 178.858 177.300 -0.042 0.000 1.150 150 P CA 1.030 64.109 63.100 -0.035 0.000 0.837 150 P CB -0.025 31.660 31.700 -0.024 0.000 0.786 151 L N -0.551 120.627 121.223 -0.075 0.000 2.109 151 L HA -0.039 4.302 4.340 0.000 0.000 0.207 151 L C 2.325 179.125 176.870 -0.118 0.000 1.086 151 L CA 1.637 56.424 54.840 -0.088 0.000 0.760 151 L CB -0.807 41.183 42.059 -0.115 0.000 0.910 151 L HN -0.207 nan 8.230 nan 0.000 0.437 152 R N -0.292 120.089 120.500 -0.199 0.000 2.096 152 R HA -0.212 4.128 4.340 0.000 0.000 0.240 152 R C 2.091 178.376 176.300 -0.026 0.000 1.139 152 R CA 2.014 57.963 56.100 -0.251 0.000 0.952 152 R CB -0.455 29.596 30.300 -0.415 0.000 0.854 152 R HN 0.503 nan 8.270 nan 0.000 0.436 153 E N 0.479 120.673 120.200 -0.011 0.000 2.153 153 E HA -0.189 4.161 4.350 0.000 0.000 0.194 153 E C 1.908 178.545 176.600 0.063 0.000 0.988 153 E CA 0.813 57.240 56.400 0.045 0.000 0.811 153 E CB -0.074 29.645 29.700 0.031 0.000 0.746 153 E HN 0.118 nan 8.360 nan 0.000 0.466 154 L N 0.893 122.140 121.223 0.041 0.000 2.027 154 L HA -0.069 4.271 4.340 0.000 0.000 0.206 154 L C 2.204 179.120 176.870 0.078 0.000 1.074 154 L CA 2.012 56.888 54.840 0.060 0.000 0.745 154 L CB -0.706 41.373 42.059 0.033 0.000 0.898 154 L HN 0.038 nan 8.230 nan 0.000 0.433 155 A N -0.567 122.292 122.820 0.065 0.000 1.940 155 A HA -0.254 4.067 4.320 0.000 0.000 0.219 155 A C 1.922 179.581 177.584 0.125 0.000 1.176 155 A CA 1.958 54.051 52.037 0.093 0.000 0.631 155 A CB -1.011 18.059 19.000 0.116 0.000 0.814 155 A HN 0.577 nan 8.150 nan 0.000 0.446 156 D N -0.405 120.089 120.400 0.156 0.000 2.311 156 D HA -0.103 4.537 4.640 0.000 0.000 0.212 156 D C 1.556 177.935 176.300 0.133 0.000 0.972 156 D CA 1.269 55.349 54.000 0.133 0.000 0.887 156 D CB -0.121 40.764 40.800 0.142 0.000 0.915 156 D HN 0.585 nan 8.370 nan 0.000 0.497 157 K N -0.601 119.894 120.400 0.159 0.000 2.355 157 K HA 0.208 4.528 4.320 0.000 0.000 0.198 157 K C 0.553 177.341 176.600 0.314 0.000 1.039 157 K CA -0.116 56.308 56.287 0.228 0.000 1.075 157 K CB 0.980 33.596 32.500 0.194 0.000 0.870 157 K HN 0.054 nan 8.250 nan 0.000 0.540 158 L N 0.535 121.895 121.223 0.228 0.000 2.399 158 L HA 0.289 4.629 4.340 0.000 0.000 0.266 158 L C -0.659 176.340 176.870 0.215 0.000 1.114 158 L CA -0.648 54.358 54.840 0.276 0.000 0.804 158 L CB 0.457 42.607 42.059 0.152 0.000 1.146 158 L HN -0.038 nan 8.230 nan 0.000 0.451 159 W N 0.781 122.191 121.300 0.184 0.000 2.844 159 W HA 0.719 5.379 4.660 0.000 0.000 0.340 159 W C -0.502 176.150 176.519 0.221 0.000 1.093 159 W CA -0.362 57.098 57.345 0.191 0.000 1.212 159 W CB 1.942 31.496 29.460 0.157 0.000 1.422 159 W HN 0.434 nan 8.180 nan 0.000 0.515 160 A N 1.366 124.432 122.820 0.410 0.000 2.435 160 A HA 0.830 5.150 4.320 0.000 0.000 0.304 160 A C -1.651 176.213 177.584 0.467 0.000 1.064 160 A CA -0.768 51.499 52.037 0.383 0.000 0.727 160 A CB 1.257 20.453 19.000 0.327 0.000 1.284 160 A HN 0.370 nan 8.150 nan 0.000 0.415 161 V N 3.260 123.385 119.914 0.351 0.000 2.383 161 V HA 0.318 4.438 4.120 0.000 0.000 0.275 161 V C -0.162 176.150 176.094 0.362 0.000 1.036 161 V CA -0.209 62.294 62.300 0.337 0.000 0.889 161 V CB 0.626 32.576 31.823 0.212 0.000 0.985 161 V HN 0.871 nan 8.190 nan 0.000 0.459 162 H N 2.553 121.774 119.070 0.251 0.000 2.492 162 H HA 0.668 5.224 4.556 0.000 0.000 0.345 162 H C -0.304 175.184 175.328 0.268 0.000 1.136 162 H CA -0.385 55.845 56.048 0.303 0.000 1.202 162 H CB 2.217 32.215 29.762 0.393 0.000 1.524 162 H HN 0.633 nan 8.280 nan 0.000 0.506 163 S N 1.128 117.059 115.700 0.385 0.000 2.556 163 S HA 0.046 4.516 4.470 0.000 0.000 0.271 163 S C 0.348 174.999 174.600 0.085 0.000 1.135 163 S CA -0.950 57.373 58.200 0.204 0.000 0.858 163 S CB 0.995 64.267 63.200 0.119 0.000 1.114 163 S HN 0.859 nan 8.310 nan 0.000 0.468 164 N N 1.362 119.859 118.700 -0.339 0.000 2.398 164 N HA 0.169 4.909 4.740 0.000 0.000 0.188 164 N C 0.339 175.716 175.510 -0.221 0.000 1.122 164 N CA 0.631 53.327 53.050 -0.591 0.000 0.866 164 N CB -0.539 37.068 38.487 -1.467 0.000 0.970 164 N HN 0.765 nan 8.380 nan 0.000 0.462 192 Y N 1.893 122.163 120.300 -0.050 0.000 2.323 192 Y HA 0.804 5.354 4.550 0.000 0.000 0.331 192 Y C 0.447 176.399 175.900 0.086 0.000 1.092 192 Y CA -1.482 56.653 58.100 0.058 0.000 1.150 192 Y CB 1.729 40.307 38.460 0.197 0.000 1.200 192 Y HN 0.861 nan 8.280 nan 0.000 0.472 193 E N 0.372 120.636 120.200 0.107 0.000 2.266 193 E HA 0.588 4.938 4.350 0.000 0.000 0.268 193 E C -1.158 175.515 176.600 0.123 0.000 0.879 193 E CA -0.695 55.785 56.400 0.134 0.000 0.762 193 E CB 2.448 32.209 29.700 0.101 0.000 1.199 193 E HN 0.715 nan 8.360 nan 0.000 0.422 194 T N 1.778 116.415 114.554 0.137 0.000 2.912 194 T HA 0.258 4.608 4.350 0.000 0.000 0.299 194 T C -0.925 173.794 174.700 0.033 0.000 1.052 194 T CA -0.792 61.316 62.100 0.013 0.000 0.996 194 T CB 1.487 70.288 68.868 -0.112 0.000 1.070 194 T HN 0.321 nan 8.240 nan 0.000 0.465 195 E N 2.373 122.592 120.200 0.031 0.000 2.115 195 E HA 0.318 4.668 4.350 0.000 0.000 0.282 195 E C -0.525 176.171 176.600 0.161 0.000 0.987 195 E CA -0.719 55.823 56.400 0.237 0.000 0.797 195 E CB 0.769 30.669 29.700 0.333 0.000 1.086 195 E HN 0.486 nan 8.360 nan 0.000 0.397 196 H N 2.527 121.727 119.070 0.217 0.000 2.621 196 H HA 0.328 4.884 4.556 0.000 0.000 0.360 196 H C -2.280 172.713 175.328 -0.559 0.000 1.163 196 H CA -2.400 53.571 56.048 -0.128 0.000 1.194 196 H CB 1.630 31.262 29.762 -0.217 0.000 1.649 196 H HN 0.347 nan 8.280 nan 0.000 0.532 197 P HA -0.025 nan 4.420 nan 0.000 0.271 197 P C 1.053 178.122 177.300 -0.385 0.000 1.218 197 P CA -0.103 62.281 63.100 -1.192 0.000 0.780 197 P CB 1.283 32.397 31.700 -0.976 0.000 0.901 198 V N 2.119 121.883 119.914 -0.250 0.000 2.515 198 V HA -0.111 4.009 4.120 0.000 0.000 0.250 198 V C 1.129 177.185 176.094 -0.063 0.000 1.058 198 V CA 1.486 63.756 62.300 -0.050 0.000 1.064 198 V CB -0.132 31.703 31.823 0.021 0.000 0.675 198 V HN 0.324 nan 8.190 nan 0.000 0.461 199 V N 1.007 120.848 119.914 -0.122 0.000 2.384 199 V HA 0.420 4.540 4.120 0.000 0.000 0.287 199 V C 0.029 176.014 176.094 -0.182 0.000 1.020 199 V CA -0.689 61.521 62.300 -0.150 0.000 0.850 199 V CB 1.608 33.333 31.823 -0.162 0.000 0.987 199 V HN 0.363 nan 8.190 nan 0.000 0.436 200 R N 3.699 124.097 120.500 -0.170 0.000 2.393 200 R HA 0.680 5.020 4.340 0.000 0.000 0.310 200 R C -1.357 174.859 176.300 -0.140 0.000 0.968 200 R CA -0.507 55.512 56.100 -0.135 0.000 0.867 200 R CB 1.823 32.065 30.300 -0.096 0.000 1.124 200 R HN 0.518 nan 8.270 nan 0.000 0.450 201 V N 4.859 124.716 119.914 -0.095 0.000 2.368 201 V HA 0.108 4.228 4.120 0.000 0.000 0.266 201 V C 0.317 176.420 176.094 0.014 0.000 1.045 201 V CA -0.476 61.786 62.300 -0.062 0.000 0.899 201 V CB 0.623 32.419 31.823 -0.045 0.000 1.006 201 V HN 0.799 nan 8.190 nan 0.000 0.470 202 H N 8.425 127.447 119.070 -0.081 0.000 2.964 202 H HA 0.074 4.630 4.556 0.000 0.000 0.328 202 H C -1.238 174.056 175.328 -0.057 0.000 1.030 202 H CA -1.422 54.589 56.048 -0.062 0.000 1.445 202 H CB 1.398 31.129 29.762 -0.052 0.000 1.449 202 H HN 0.462 nan 8.280 nan 0.000 0.581 203 P HA -0.081 nan 4.420 nan 0.000 0.237 203 P C 0.694 177.938 177.300 -0.093 0.000 1.178 203 P CA 0.978 64.087 63.100 0.015 0.000 0.766 203 P CB 0.439 32.153 31.700 0.023 0.000 0.876 204 I N -0.258 120.147 120.570 -0.275 0.000 3.136 204 I HA -0.051 4.119 4.170 0.000 0.000 0.262 204 I C 2.323 178.270 176.117 -0.283 0.000 1.132 204 I CA 1.023 62.145 61.300 -0.297 0.000 1.450 204 I CB -0.394 37.389 38.000 -0.361 0.000 1.315 204 I HN -0.072 nan 8.210 nan 0.000 0.460 205 S N 0.532 115.987 115.700 -0.409 0.000 2.501 205 S HA 0.150 4.620 4.470 0.000 0.000 0.220 205 S C 1.831 176.375 174.600 -0.093 0.000 0.997 205 S CA 0.553 58.627 58.200 -0.210 0.000 0.919 205 S CB 0.236 63.334 63.200 -0.169 0.000 0.778 205 S HN 0.585 nan 8.310 nan 0.000 0.523 206 G N 1.196 109.959 108.800 -0.061 0.000 2.175 206 G HA2 -0.298 3.662 3.960 0.000 0.000 0.265 206 G HA3 -0.298 3.662 3.960 0.000 0.000 0.265 206 G C -0.180 174.718 174.900 -0.004 0.000 0.979 206 G CA 0.472 45.561 45.100 -0.019 0.000 0.663 206 G HN 0.643 nan 8.290 nan 0.000 0.533 207 E N 0.299 120.515 120.200 0.028 0.000 2.384 207 E HA 0.339 4.689 4.350 0.000 0.000 0.266 207 E C 0.811 177.384 176.600 -0.044 0.000 1.012 207 E CA -0.256 56.152 56.400 0.014 0.000 0.901 207 E CB 0.524 30.259 29.700 0.057 0.000 0.967 207 E HN 0.383 nan 8.360 nan 0.000 0.435 208 R N 1.123 121.526 120.500 -0.162 0.000 2.357 208 R HA 0.515 4.855 4.340 0.000 0.000 0.296 208 R C -0.668 175.413 176.300 -0.365 0.000 1.052 208 R CA -0.309 55.552 56.100 -0.398 0.000 0.988 208 R CB 1.281 31.050 30.300 -0.886 0.000 1.025 208 R HN 0.449 nan 8.270 nan 0.000 0.469 209 A N 3.490 126.128 122.820 -0.304 0.000 2.422 209 A HA 0.427 4.747 4.320 0.000 0.000 0.302 209 A C -0.655 176.862 177.584 -0.111 0.000 1.041 209 A CA -0.817 51.135 52.037 -0.142 0.000 0.708 209 A CB 1.066 20.010 19.000 -0.093 0.000 1.257 209 A HN 0.607 nan 8.150 nan 0.000 0.414 210 L N 1.981 123.198 121.223 -0.009 0.000 2.453 210 L HA 0.213 4.553 4.340 0.000 0.000 0.272 210 L C -0.058 176.810 176.870 -0.004 0.000 1.182 210 L CA -0.113 54.733 54.840 0.009 0.000 0.858 210 L CB 0.514 42.587 42.059 0.023 0.000 1.120 210 L HN 0.606 nan 8.230 nan 0.000 0.474 211 Q N 5.859 125.666 119.800 0.012 0.000 2.571 211 Q HA 0.524 4.864 4.340 0.000 0.000 0.243 211 Q C -0.424 175.670 176.000 0.157 0.000 1.055 211 Q CA -0.019 55.810 55.803 0.043 0.000 0.815 211 Q CB 1.890 30.620 28.738 -0.015 0.000 1.151 211 Q HN 0.649 nan 8.270 nan 0.000 0.519 212 L N -0.757 120.548 121.223 0.137 0.000 3.136 212 L HA 0.817 5.157 4.340 0.000 0.000 0.225 212 L C 0.594 177.581 176.870 0.195 0.000 2.010 212 L CA -0.610 54.330 54.840 0.167 0.000 2.244 212 L CB 0.240 42.292 42.059 -0.013 0.000 2.217 212 L HN 0.664 nan 8.230 nan 0.000 0.579 213 G N -0.502 108.428 108.800 0.217 0.000 2.728 213 G HA2 -0.243 3.717 3.960 0.000 0.000 0.294 213 G HA3 -0.243 3.717 3.960 0.000 0.000 0.294 213 G C 0.211 175.250 174.900 0.231 0.000 1.342 213 G CA 0.290 45.508 45.100 0.196 0.000 0.866 213 G HN 0.996 nan 8.290 nan 0.000 0.534 214 H N -1.237 117.863 119.070 0.051 0.000 2.546 214 H HA 0.144 4.700 4.556 0.000 0.000 0.277 214 H C 1.890 177.088 175.328 -0.217 0.000 1.004 214 H CA 1.171 57.152 56.048 -0.112 0.000 1.231 214 H CB -0.058 29.588 29.762 -0.194 0.000 1.382 214 H HN 0.320 nan 8.280 nan 0.000 0.580 215 F N 1.864 122.028 119.950 0.357 0.000 2.748 215 F HA 0.079 4.606 4.527 0.000 0.000 0.299 215 F C 0.964 176.773 175.800 0.016 0.000 1.154 215 F CA -0.237 57.926 58.000 0.273 0.000 1.446 215 F CB -0.076 39.180 39.000 0.427 0.000 1.112 215 F HN -0.057 nan 8.300 nan 0.000 0.584 216 V N 1.806 121.685 119.914 -0.057 0.000 2.485 216 V HA -0.088 4.032 4.120 0.000 0.000 0.287 216 V C 1.452 177.445 176.094 -0.168 0.000 1.022 216 V CA 0.168 62.308 62.300 -0.266 0.000 1.067 216 V CB 0.968 32.627 31.823 -0.273 0.000 0.967 216 V HN 0.245 nan 8.190 nan 0.000 0.479 217 K N 5.276 125.644 120.400 -0.053 0.000 2.128 217 K HA 0.138 4.458 4.320 0.000 0.000 0.202 217 K C 0.738 177.304 176.600 -0.056 0.000 1.050 217 K CA 0.554 56.819 56.287 -0.037 0.000 0.966 217 K CB 0.377 32.902 32.500 0.041 0.000 0.759 217 K HN 0.847 nan 8.250 nan 0.000 0.454 218 R N -0.470 120.028 120.500 -0.004 0.000 2.728 218 R HA 0.253 4.593 4.340 0.000 0.000 0.274 218 R C -1.260 175.108 176.300 0.113 0.000 1.032 218 R CA -0.891 55.227 56.100 0.030 0.000 0.866 218 R CB 0.383 30.721 30.300 0.063 0.000 1.263 218 R HN -0.191 nan 8.270 nan 0.000 0.475 219 I N 1.827 122.486 120.570 0.149 0.000 2.371 219 I HA 0.221 4.391 4.170 0.000 0.000 0.290 219 I C 0.522 176.833 176.117 0.323 0.000 1.028 219 I CA -0.461 60.972 61.300 0.222 0.000 1.345 219 I CB 1.000 39.078 38.000 0.130 0.000 1.407 219 I HN 0.607 nan 8.210 nan 0.000 0.501 220 K N 4.352 124.958 120.400 0.344 0.000 2.412 220 K HA 0.317 4.637 4.320 0.000 0.000 0.281 220 K C 0.948 177.730 176.600 0.303 0.000 1.027 220 K CA 0.802 57.263 56.287 0.291 0.000 0.989 220 K CB 0.375 33.044 32.500 0.281 0.000 0.935 220 K HN 0.922 nan 8.250 nan 0.000 0.475 221 G N 2.843 111.721 108.800 0.131 0.000 2.159 221 G HA2 -0.237 3.723 3.960 0.000 0.000 0.227 221 G HA3 -0.237 3.723 3.960 0.000 0.000 0.227 221 G C -0.888 173.778 174.900 -0.390 0.000 0.986 221 G CA -0.077 44.959 45.100 -0.107 0.000 0.651 221 G HN 0.558 nan 8.290 nan 0.000 0.523 222 Y N 1.189 121.535 120.300 0.076 0.000 2.524 222 Y HA 0.655 5.205 4.550 0.000 0.000 0.344 222 Y C 1.036 176.972 175.900 0.059 0.000 1.012 222 Y CA -0.504 57.639 58.100 0.072 0.000 1.068 222 Y CB 1.653 40.166 38.460 0.088 0.000 1.249 222 Y HN 0.410 nan 8.280 nan 0.000 0.468 223 S N 1.400 117.207 115.700 0.178 0.000 2.572 223 S HA -0.033 4.437 4.470 0.000 0.000 0.267 223 S C 1.076 175.757 174.600 0.134 0.000 1.361 223 S CA -0.513 57.763 58.200 0.126 0.000 1.009 223 S CB 0.475 63.739 63.200 0.107 0.000 0.888 223 S HN 0.768 nan 8.310 nan 0.000 0.553 224 L N 2.208 123.480 121.223 0.083 0.000 2.012 224 L HA -0.011 4.329 4.340 0.000 0.000 0.210 224 L C 2.675 179.568 176.870 0.039 0.000 1.073 224 L CA 2.582 57.453 54.840 0.053 0.000 0.748 224 L CB -1.713 40.362 42.059 0.026 0.000 0.891 224 L HN 0.957 nan 8.230 nan 0.000 0.431 225 A N -0.713 122.136 122.820 0.049 0.000 1.892 225 A HA -0.267 4.053 4.320 0.000 0.000 0.218 225 A C 2.020 179.660 177.584 0.094 0.000 1.188 225 A CA 2.139 54.202 52.037 0.042 0.000 0.631 225 A CB -1.019 18.041 19.000 0.100 0.000 0.822 225 A HN 0.571 nan 8.150 nan 0.000 0.447 226 D N -0.813 119.688 120.400 0.168 0.000 2.117 226 D HA -0.093 4.547 4.640 0.000 0.000 0.198 226 D C 2.265 178.636 176.300 0.118 0.000 0.982 226 D CA 1.478 55.600 54.000 0.202 0.000 0.828 226 D CB -0.440 40.523 40.800 0.271 0.000 0.967 226 D HN 0.404 nan 8.370 nan 0.000 0.464 227 S N -0.032 115.736 115.700 0.114 0.000 2.370 227 S HA -0.213 4.257 4.470 0.000 0.000 0.226 227 S C 1.860 176.495 174.600 0.058 0.000 1.033 227 S CA 1.336 59.583 58.200 0.079 0.000 1.011 227 S CB -0.068 63.194 63.200 0.103 0.000 0.852 227 S HN 0.242 nan 8.310 nan 0.000 0.457 228 Q N -0.618 119.180 119.800 -0.004 0.000 2.046 228 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 228 Q C 2.213 178.199 176.000 -0.023 0.000 0.975 228 Q CA 1.552 57.323 55.803 -0.053 0.000 0.836 228 Q CB -0.301 28.331 28.738 -0.177 0.000 0.896 228 Q HN 0.665 nan 8.270 nan 0.000 0.428 229 H N 0.416 119.529 119.070 0.072 0.000 2.321 229 H HA -0.089 4.467 4.556 0.000 0.000 0.300 229 H C 2.184 177.539 175.328 0.045 0.000 1.087 229 H CA 1.172 57.252 56.048 0.053 0.000 1.319 229 H CB -0.146 29.636 29.762 0.034 0.000 1.379 229 H HN 0.216 nan 8.280 nan 0.000 0.501 230 L N -0.538 120.770 121.223 0.140 0.000 2.109 230 L HA -0.141 4.199 4.340 0.000 0.000 0.207 230 L C 2.513 179.429 176.870 0.078 0.000 1.086 230 L CA 0.717 55.590 54.840 0.055 0.000 0.760 230 L CB -0.467 41.555 42.059 -0.062 0.000 0.910 230 L HN 0.091 nan 8.230 nan 0.000 0.437 231 F N 1.019 120.958 119.950 -0.017 0.000 2.102 231 F HA -0.249 4.278 4.527 0.000 0.000 0.298 231 F C 2.484 178.279 175.800 -0.008 0.000 1.105 231 F CA 1.401 59.393 58.000 -0.014 0.000 1.239 231 F CB -0.211 38.777 39.000 -0.019 0.000 0.991 231 F HN -0.002 nan 8.300 nan 0.000 0.474 232 A N -0.096 122.816 122.820 0.154 0.000 1.883 232 A HA -0.164 4.156 4.320 0.000 0.000 0.217 232 A C 2.312 179.858 177.584 -0.065 0.000 1.186 232 A CA 2.112 54.178 52.037 0.049 0.000 0.624 232 A CB -1.437 17.627 19.000 0.107 0.000 0.822 232 A HN 0.294 nan 8.150 nan 0.000 0.444 233 V N 0.034 119.939 119.914 -0.015 0.000 2.255 233 V HA -0.282 3.838 4.120 0.000 0.000 0.247 233 V C 2.605 178.689 176.094 -0.017 0.000 1.051 233 V CA 2.189 64.482 62.300 -0.011 0.000 1.018 233 V CB -0.761 31.085 31.823 0.038 0.000 0.641 233 V HN 0.577 nan 8.190 nan 0.000 0.445 234 L N -0.678 120.499 121.223 -0.078 0.000 2.044 234 L HA -0.177 4.163 4.340 0.000 0.000 0.205 234 L C 2.627 179.368 176.870 -0.215 0.000 1.075 234 L CA 1.644 56.432 54.840 -0.087 0.000 0.747 234 L CB -0.648 41.347 42.059 -0.106 0.000 0.903 234 L HN 0.339 nan 8.230 nan 0.000 0.435 235 Q N 0.661 120.170 119.800 -0.485 0.000 2.124 235 Q HA -0.139 4.201 4.340 0.000 0.000 0.202 235 Q C 2.072 177.847 176.000 -0.375 0.000 0.977 235 Q CA 1.895 57.355 55.803 -0.571 0.000 0.850 235 Q CB -0.520 27.577 28.738 -1.068 0.000 0.901 235 Q HN 0.402 nan 8.270 nan 0.000 0.429 236 G N -0.578 108.042 108.800 -0.301 0.000 2.432 236 G HA2 -0.264 3.696 3.960 0.000 0.000 0.219 236 G HA3 -0.264 3.696 3.960 0.000 0.000 0.219 236 G C 1.250 175.946 174.900 -0.340 0.000 1.135 236 G CA 0.910 45.836 45.100 -0.289 0.000 0.767 236 G HN 0.438 nan 8.290 nan 0.000 0.550 237 H N -0.114 118.841 119.070 -0.192 0.000 2.389 237 H HA -0.001 4.555 4.556 0.000 0.000 0.299 237 H C 2.841 178.053 175.328 -0.195 0.000 1.081 237 H CA 1.180 57.131 56.048 -0.162 0.000 1.345 237 H CB -0.182 29.501 29.762 -0.132 0.000 1.393 237 H HN 0.190 nan 8.280 nan 0.000 0.520 238 V N 0.960 120.786 119.914 -0.146 0.000 2.287 238 V HA -0.236 3.884 4.120 0.000 0.000 0.248 238 V C 2.543 178.399 176.094 -0.397 0.000 1.053 238 V CA 2.429 64.586 62.300 -0.239 0.000 1.027 238 V CB -0.775 30.871 31.823 -0.295 0.000 0.646 238 V HN 0.596 nan 8.190 nan 0.000 0.447 239 T N -2.163 112.070 114.554 -0.535 0.000 3.129 239 T HA 0.056 4.406 4.350 0.000 0.000 0.251 239 T C 0.883 175.381 174.700 -0.338 0.000 1.117 239 T CA -0.251 61.437 62.100 -0.686 0.000 1.034 239 T CB -0.321 68.005 68.868 -0.903 0.000 0.968 239 T HN 0.348 nan 8.240 nan 0.000 0.526 240 R N 0.869 121.225 120.500 -0.238 0.000 2.537 240 R HA 0.157 4.497 4.340 0.000 0.000 0.281 240 R C 1.204 177.450 176.300 -0.090 0.000 0.988 240 R CA -0.163 55.850 56.100 -0.147 0.000 1.077 240 R CB 0.157 30.387 30.300 -0.118 0.000 0.932 240 R HN 0.331 nan 8.270 nan 0.000 0.409 241 L N 3.389 124.580 121.223 -0.053 0.000 2.079 241 L HA -0.229 4.111 4.340 0.000 0.000 0.210 241 L C 1.761 178.636 176.870 0.008 0.000 1.081 241 L CA 1.501 56.334 54.840 -0.011 0.000 0.752 241 L CB -0.207 41.849 42.059 -0.003 0.000 0.896 241 L HN 0.719 nan 8.230 nan 0.000 0.433 242 E N -0.080 120.120 120.200 -0.001 0.000 2.267 242 E HA -0.165 4.185 4.350 0.000 0.000 0.197 242 E C 1.254 177.869 176.600 0.025 0.000 0.998 242 E CA 0.777 57.185 56.400 0.014 0.000 0.830 242 E CB -0.133 29.572 29.700 0.009 0.000 0.751 242 E HN 0.395 nan 8.360 nan 0.000 0.491 243 N N 0.235 118.941 118.700 0.011 0.000 2.268 243 N HA 0.015 4.755 4.740 0.000 0.000 0.204 243 N C -0.391 175.151 175.510 0.053 0.000 1.124 243 N CA 0.393 53.455 53.050 0.020 0.000 0.838 243 N CB 0.620 39.100 38.487 -0.013 0.000 0.994 243 N HN 0.175 nan 8.380 nan 0.000 0.489 244 T N -3.175 111.428 114.554 0.083 0.000 2.907 244 T HA 0.620 4.970 4.350 0.000 0.000 0.292 244 T C -0.558 174.258 174.700 0.194 0.000 1.043 244 T CA -0.834 61.366 62.100 0.167 0.000 1.003 244 T CB 2.474 71.454 68.868 0.186 0.000 1.084 244 T HN -0.207 nan 8.240 nan 0.000 0.483 245 V N 1.468 121.554 119.914 0.287 0.000 2.709 245 V HA 0.755 4.875 4.120 0.000 0.000 0.308 245 V C -0.826 175.486 176.094 0.364 0.000 1.062 245 V CA -1.063 61.409 62.300 0.288 0.000 0.901 245 V CB 1.945 33.951 31.823 0.306 0.000 1.003 245 V HN 1.112 nan 8.190 nan 0.000 0.425 246 R N 6.231 126.878 120.500 0.245 0.000 2.387 246 R HA 0.413 4.753 4.340 0.000 0.000 0.314 246 R C -1.453 174.948 176.300 0.168 0.000 0.958 246 R CA -0.611 55.612 56.100 0.205 0.000 0.846 246 R CB 1.186 31.540 30.300 0.090 0.000 1.147 246 R HN 0.823 nan 8.270 nan 0.000 0.447 247 W N 6.394 127.659 121.300 -0.057 0.000 2.587 247 W HA 0.374 5.034 4.660 0.000 0.000 0.324 247 W C -1.057 175.268 176.519 -0.322 0.000 1.040 247 W CA -1.034 56.101 57.345 -0.350 0.000 1.222 247 W CB 1.478 30.598 29.460 -0.567 0.000 1.381 247 W HN 0.493 nan 8.180 nan 0.000 0.483 248 R N 5.149 125.156 120.500 -0.820 0.000 2.255 248 R HA 0.223 4.564 4.340 0.000 0.000 0.326 248 R C -1.015 174.890 176.300 -0.658 0.000 0.986 248 R CA -0.400 55.383 56.100 -0.528 0.000 0.847 248 R CB 0.677 30.738 30.300 -0.399 0.000 1.111 248 R HN 0.431 nan 8.270 nan 0.000 0.452 249 W N 2.957 124.175 121.300 -0.137 0.000 2.251 249 W HA 0.233 4.893 4.660 0.000 0.000 0.329 249 W C 0.138 176.656 176.519 -0.002 0.000 1.234 249 W CA -0.131 57.261 57.345 0.078 0.000 1.228 249 W CB 0.888 30.459 29.460 0.184 0.000 1.135 249 W HN 0.387 nan 8.180 nan 0.000 0.576 250 E N 1.511 121.916 120.200 0.342 0.000 2.266 250 E HA 0.520 4.870 4.350 0.000 0.000 0.268 250 E C -0.652 176.106 176.600 0.263 0.000 0.879 250 E CA -1.178 55.348 56.400 0.210 0.000 0.762 250 E CB 1.824 31.592 29.700 0.112 0.000 1.199 250 E HN 0.484 nan 8.360 nan 0.000 0.422 251 A N 1.421 124.342 122.820 0.168 0.000 2.584 251 A HA 0.322 4.642 4.320 0.000 0.000 0.239 251 A C 1.278 178.955 177.584 0.156 0.000 1.043 251 A CA 1.292 53.414 52.037 0.141 0.000 0.756 251 A CB -0.649 18.400 19.000 0.081 0.000 0.963 251 A HN 0.953 nan 8.150 nan 0.000 0.511 252 G N 2.096 110.998 108.800 0.170 0.000 2.195 252 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 252 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 252 G C -0.055 174.987 174.900 0.235 0.000 0.984 252 G CA 0.311 45.509 45.100 0.163 0.000 0.633 252 G HN 0.857 nan 8.290 nan 0.000 0.525 253 D N 0.122 120.743 120.400 0.368 0.000 2.372 253 D HA 0.526 5.166 4.640 0.000 0.000 0.243 253 D C 0.311 176.929 176.300 0.531 0.000 1.121 253 D CA 0.229 54.526 54.000 0.494 0.000 0.898 253 D CB 1.839 43.096 40.800 0.761 0.000 1.202 253 D HN 0.201 nan 8.370 nan 0.000 0.428 254 V N 1.094 121.273 119.914 0.442 0.000 2.638 254 V HA 0.688 4.809 4.120 0.000 0.000 0.306 254 V C -0.161 176.155 176.094 0.371 0.000 1.052 254 V CA -0.829 61.720 62.300 0.416 0.000 0.885 254 V CB 1.770 33.724 31.823 0.218 0.000 0.999 254 V HN 0.684 nan 8.190 nan 0.000 0.424 255 A N 5.778 128.850 122.820 0.421 0.000 2.355 255 A HA 0.966 5.286 4.320 0.000 0.000 0.324 255 A C -0.922 176.782 177.584 0.199 0.000 1.117 255 A CA -0.601 51.508 52.037 0.119 0.000 0.785 255 A CB 1.109 20.233 19.000 0.206 0.000 1.254 255 A HN 0.750 nan 8.150 nan 0.000 0.453 256 I N 1.247 121.811 120.570 -0.010 0.000 2.499 256 I HA 0.499 4.669 4.170 0.000 0.000 0.288 256 I C -0.991 175.105 176.117 -0.035 0.000 1.048 256 I CA -0.329 60.972 61.300 0.002 0.000 1.062 256 I CB 1.677 39.717 38.000 0.066 0.000 1.238 256 I HN 0.946 nan 8.210 nan 0.000 0.426 257 W N 4.408 125.625 121.300 -0.137 0.000 2.864 257 W HA 0.587 5.247 4.660 0.000 0.000 0.343 257 W C -0.999 175.508 176.519 -0.021 0.000 1.109 257 W CA -0.910 56.340 57.345 -0.158 0.000 1.192 257 W CB 0.655 30.051 29.460 -0.106 0.000 1.426 257 W HN 0.281 nan 8.180 nan 0.000 0.529 258 D N 2.161 122.685 120.400 0.207 0.000 2.393 258 D HA 0.027 4.667 4.640 0.000 0.000 0.232 258 D C 0.561 177.018 176.300 0.261 0.000 1.192 258 D CA 0.085 54.170 54.000 0.142 0.000 0.882 258 D CB 0.525 41.399 40.800 0.124 0.000 1.038 258 D HN 0.618 nan 8.370 nan 0.000 0.499 259 N N 3.037 121.888 118.700 0.253 0.000 2.520 259 N HA -0.073 4.667 4.740 0.000 0.000 0.185 259 N C 1.330 177.009 175.510 0.283 0.000 1.068 259 N CA 0.755 54.035 53.050 0.385 0.000 0.911 259 N CB 0.204 38.906 38.487 0.358 0.000 0.961 259 N HN 0.336 nan 8.380 nan 0.000 0.446 260 R N -0.962 119.603 120.500 0.110 0.000 2.193 260 R HA 0.145 4.485 4.340 0.000 0.000 0.213 260 R C 0.568 176.804 176.300 -0.106 0.000 1.055 260 R CA 1.087 57.165 56.100 -0.035 0.000 0.995 260 R CB 0.236 30.313 30.300 -0.371 0.000 0.893 260 R HN 0.142 nan 8.270 nan 0.000 0.459 261 A N 0.781 123.570 122.820 -0.052 0.000 2.605 261 A HA 0.171 4.491 4.320 0.000 0.000 0.292 261 A C -0.040 177.596 177.584 0.086 0.000 1.055 261 A CA -0.337 51.685 52.037 -0.025 0.000 0.969 261 A CB 0.448 19.409 19.000 -0.065 0.000 1.236 261 A HN 0.199 nan 8.150 nan 0.000 0.534 262 T N -3.273 111.380 114.554 0.165 0.000 2.864 262 T HA 0.727 5.077 4.350 0.000 0.000 0.299 262 T C -0.827 174.007 174.700 0.222 0.000 1.166 262 T CA -0.631 61.609 62.100 0.233 0.000 1.007 262 T CB 1.669 70.766 68.868 0.382 0.000 1.219 262 T HN 0.210 nan 8.240 nan 0.000 0.506 263 Q N 0.214 120.145 119.800 0.218 0.000 2.496 263 Q HA 0.583 4.923 4.340 0.000 0.000 0.286 263 Q C -0.932 175.193 176.000 0.208 0.000 1.103 263 Q CA -1.138 54.763 55.803 0.163 0.000 0.813 263 Q CB 2.149 30.979 28.738 0.153 0.000 1.444 263 Q HN 0.938 nan 8.270 nan 0.000 0.443 264 H N -1.230 117.705 119.070 -0.224 0.000 2.990 264 H HA 0.522 5.078 4.556 0.000 0.000 0.343 264 H C -1.966 172.934 175.328 -0.713 0.000 1.270 264 H CA -0.728 54.970 56.048 -0.583 0.000 1.118 264 H CB 1.428 30.420 29.762 -1.284 0.000 1.861 264 H HN 0.727 nan 8.280 nan 0.000 0.544 265 Y N 0.667 120.381 120.300 -0.976 0.000 2.399 265 Y HA 0.566 5.116 4.550 0.000 0.000 0.327 265 Y C -1.621 173.949 175.900 -0.550 0.000 1.111 265 Y CA -0.421 57.121 58.100 -0.930 0.000 1.047 265 Y CB 1.824 39.297 38.460 -1.646 0.000 1.259 265 Y HN 1.025 nan 8.280 nan 0.000 0.434 266 A N 5.504 128.142 122.820 -0.302 0.000 2.249 266 A HA 0.637 4.957 4.320 0.000 0.000 0.314 266 A C -1.130 176.448 177.584 -0.010 0.000 1.290 266 A CA -0.632 51.358 52.037 -0.079 0.000 0.893 266 A CB 0.234 19.221 19.000 -0.022 0.000 1.165 266 A HN 0.564 nan 8.150 nan 0.000 0.530 267 V N 3.173 123.197 119.914 0.184 0.000 2.479 267 V HA 0.053 4.173 4.120 0.000 0.000 0.281 267 V C 0.341 176.572 176.094 0.228 0.000 1.031 267 V CA 0.142 62.593 62.300 0.251 0.000 1.038 267 V CB 0.938 32.886 31.823 0.209 0.000 0.981 267 V HN 0.876 nan 8.190 nan 0.000 0.478 268 D N 4.240 124.703 120.400 0.104 0.000 2.781 268 D HA 0.143 4.783 4.640 0.000 0.000 0.254 268 D C 0.444 176.678 176.300 -0.111 0.000 1.213 268 D CA -0.457 53.508 54.000 -0.059 0.000 0.994 268 D CB 0.338 41.058 40.800 -0.133 0.000 1.019 268 D HN 0.725 nan 8.370 nan 0.000 0.514 269 D N 0.155 120.556 120.400 0.002 0.000 2.513 269 D HA -0.038 4.602 4.640 0.000 0.000 0.222 269 D C 0.577 176.907 176.300 0.050 0.000 1.210 269 D CA -0.276 53.737 54.000 0.022 0.000 0.825 269 D CB -0.933 39.919 40.800 0.087 0.000 1.037 269 D HN 0.509 nan 8.370 nan 0.000 0.506 270 Y N -1.910 118.400 120.300 0.018 0.000 2.531 270 Y HA 0.556 5.106 4.550 0.000 0.000 0.249 270 Y C 1.412 177.318 175.900 0.010 0.000 1.168 270 Y CA -0.619 57.491 58.100 0.017 0.000 1.226 270 Y CB 0.228 38.702 38.460 0.023 0.000 1.177 270 Y HN 0.033 nan 8.280 nan 0.000 0.527 271 G N 1.963 110.629 108.800 -0.224 0.000 2.622 271 G HA2 -0.452 3.508 3.960 0.000 0.000 0.307 271 G HA3 -0.452 3.508 3.960 0.000 0.000 0.307 271 G C 1.020 175.871 174.900 -0.081 0.000 1.226 271 G CA 1.591 46.613 45.100 -0.131 0.000 0.997 271 G HN 0.897 nan 8.290 nan 0.000 0.551 272 T N -0.915 113.644 114.554 0.008 0.000 3.086 272 T HA 0.389 4.739 4.350 0.000 0.000 0.250 272 T C 0.938 175.699 174.700 0.102 0.000 1.074 272 T CA 1.095 63.220 62.100 0.042 0.000 0.988 272 T CB 0.089 68.970 68.868 0.022 0.000 0.988 272 T HN 0.715 nan 8.240 nan 0.000 0.530 273 Q N 2.909 122.803 119.800 0.156 0.000 2.263 273 Q HA 0.176 4.516 4.340 0.000 0.000 0.289 273 Q C -2.425 173.678 176.000 0.172 0.000 1.061 273 Q CA -1.399 54.496 55.803 0.153 0.000 0.927 273 Q CB 0.075 28.911 28.738 0.164 0.000 1.154 273 Q HN 0.293 nan 8.270 nan 0.000 0.378 274 P HA 0.027 nan 4.420 nan 0.000 0.268 274 P C -0.916 176.373 177.300 -0.019 0.000 1.205 274 P CA 0.194 63.327 63.100 0.055 0.000 0.771 274 P CB 0.565 32.282 31.700 0.028 0.000 0.858 275 R N 3.237 123.708 120.500 -0.048 0.000 2.510 275 R HA 0.550 4.890 4.340 0.000 0.000 0.294 275 R C -1.499 174.738 176.300 -0.105 0.000 1.056 275 R CA -0.426 55.567 56.100 -0.179 0.000 0.918 275 R CB 0.704 30.741 30.300 -0.439 0.000 1.187 275 R HN 0.445 nan 8.270 nan 0.000 0.437 276 I N 5.790 126.293 120.570 -0.111 0.000 2.478 276 I HA 0.363 4.533 4.170 0.000 0.000 0.287 276 I C -0.418 175.631 176.117 -0.113 0.000 1.042 276 I CA -1.081 60.174 61.300 -0.075 0.000 1.067 276 I CB 2.097 40.077 38.000 -0.034 0.000 1.233 276 I HN 0.351 nan 8.210 nan 0.000 0.431 277 V N 3.092 122.940 119.914 -0.110 0.000 2.914 277 V HA 0.715 4.835 4.120 0.000 0.000 0.314 277 V C -0.683 175.391 176.094 -0.034 0.000 1.084 277 V CA -0.812 61.411 62.300 -0.129 0.000 0.963 277 V CB 2.265 33.940 31.823 -0.247 0.000 1.025 277 V HN 0.730 nan 8.190 nan 0.000 0.432 278 R N 1.748 122.247 120.500 -0.001 0.000 2.621 278 R HA 0.704 5.044 4.340 0.000 0.000 0.292 278 R C -0.900 175.443 176.300 0.071 0.000 0.969 278 R CA -0.747 55.378 56.100 0.041 0.000 0.887 278 R CB 2.797 33.122 30.300 0.042 0.000 1.180 278 R HN 0.881 nan 8.270 nan 0.000 0.450 279 R N 2.202 122.752 120.500 0.083 0.000 2.621 279 R HA 0.496 4.836 4.340 0.000 0.000 0.292 279 R C -1.414 174.926 176.300 0.067 0.000 0.969 279 R CA -0.614 55.539 56.100 0.088 0.000 0.887 279 R CB 1.919 32.293 30.300 0.123 0.000 1.180 279 R HN 0.344 nan 8.270 nan 0.000 0.450 280 V N 2.934 122.867 119.914 0.031 0.000 2.459 280 V HA 0.397 4.517 4.120 0.000 0.000 0.295 280 V C -0.188 175.863 176.094 -0.071 0.000 1.029 280 V CA -0.634 61.670 62.300 0.006 0.000 0.874 280 V CB 1.934 33.755 31.823 -0.005 0.000 0.985 280 V HN 0.796 nan 8.190 nan 0.000 0.438 281 T N 6.310 120.827 114.554 -0.062 0.000 2.829 281 T HA 0.656 5.006 4.350 0.000 0.000 0.282 281 T C -0.338 174.283 174.700 -0.132 0.000 0.990 281 T CA -0.291 61.752 62.100 -0.094 0.000 1.028 281 T CB 0.873 69.733 68.868 -0.015 0.000 0.951 281 T HN 0.362 nan 8.240 nan 0.000 0.460 282 L N 2.351 123.481 121.223 -0.155 0.000 2.317 282 L HA 0.666 5.006 4.340 0.000 0.000 0.281 282 L C 0.745 177.542 176.870 -0.121 0.000 1.024 282 L CA -1.324 53.417 54.840 -0.165 0.000 0.810 282 L CB 1.214 43.163 42.059 -0.183 0.000 1.240 282 L HN 0.667 nan 8.230 nan 0.000 0.427 283 A N 2.022 124.768 122.820 -0.123 0.000 2.511 283 A HA 0.529 4.849 4.320 0.000 0.000 0.242 283 A C 0.496 178.022 177.584 -0.096 0.000 1.069 283 A CA 0.504 52.484 52.037 -0.094 0.000 0.763 283 A CB 0.131 19.076 19.000 -0.092 0.000 1.001 283 A HN 0.856 nan 8.150 nan 0.000 0.498 284 G N 1.104 109.844 108.800 -0.100 0.000 3.016 284 G HA2 0.608 4.568 3.960 0.000 0.000 0.270 284 G HA3 0.608 4.568 3.960 0.000 0.000 0.270 284 G C -0.822 173.988 174.900 -0.150 0.000 1.352 284 G CA -0.628 44.391 45.100 -0.136 0.000 1.060 284 G HN 0.715 nan 8.290 nan 0.000 0.538 285 E N -1.238 118.854 120.200 -0.181 0.000 2.239 285 E HA 0.496 4.846 4.350 0.000 0.000 0.261 285 E C -0.411 176.078 176.600 -0.184 0.000 1.016 285 E CA -0.739 55.575 56.400 -0.143 0.000 0.882 285 E CB 1.928 31.565 29.700 -0.104 0.000 1.190 285 E HN 0.186 nan 8.360 nan 0.000 0.415 286 V N 3.324 123.175 119.914 -0.105 0.000 2.479 286 V HA 0.135 4.256 4.120 0.000 0.000 0.281 286 V C -2.041 174.011 176.094 -0.071 0.000 1.031 286 V CA -1.318 60.940 62.300 -0.071 0.000 1.038 286 V CB 0.159 31.972 31.823 -0.016 0.000 0.981 286 V HN 0.556 nan 8.190 nan 0.000 0.478 287 P HA 0.126 nan 4.420 nan 0.000 0.267 287 P C -0.752 176.548 177.300 -0.001 0.000 1.200 287 P CA 0.077 63.146 63.100 -0.052 0.000 0.772 287 P CB 0.473 32.174 31.700 0.002 0.000 0.855 288 V N 2.652 122.557 119.914 -0.015 0.000 2.448 288 V HA 0.572 4.692 4.120 0.000 0.000 0.295 288 V C 0.920 177.004 176.094 -0.017 0.000 1.025 288 V CA -0.489 61.817 62.300 0.010 0.000 0.859 288 V CB 1.451 33.280 31.823 0.009 0.000 0.988 288 V HN 0.734 nan 8.190 nan 0.000 0.431 289 G N 2.371 111.173 108.800 0.003 0.000 2.621 289 G HA2 0.382 4.342 3.960 0.000 0.000 0.271 289 G HA3 0.382 4.342 3.960 0.000 0.000 0.271 289 G C 1.044 175.950 174.900 0.011 0.000 1.236 289 G CA -0.267 44.818 45.100 -0.024 0.000 0.958 289 G HN 0.492 nan 8.290 nan 0.000 0.512 290 V N 0.784 120.701 119.914 0.006 0.000 2.490 290 V HA -0.114 4.006 4.120 0.000 0.000 0.250 290 V C 2.329 178.455 176.094 0.052 0.000 1.061 290 V CA 2.337 64.646 62.300 0.016 0.000 1.064 290 V CB -0.442 31.395 31.823 0.022 0.000 0.670 290 V HN 0.866 nan 8.190 nan 0.000 0.461 291 D N -0.532 119.922 120.400 0.091 0.000 2.328 291 D HA 0.182 4.822 4.640 0.000 0.000 0.226 291 D C 1.520 177.875 176.300 0.092 0.000 1.066 291 D CA 0.863 54.921 54.000 0.096 0.000 0.861 291 D CB 0.252 41.128 40.800 0.126 0.000 0.912 291 D HN 0.441 nan 8.370 nan 0.000 0.521 292 G N -0.206 108.646 108.800 0.087 0.000 2.175 292 G HA2 -0.284 3.676 3.960 0.000 0.000 0.244 292 G HA3 -0.284 3.676 3.960 0.000 0.000 0.244 292 G C 0.140 175.104 174.900 0.107 0.000 0.982 292 G CA -0.045 45.100 45.100 0.075 0.000 0.641 292 G HN 0.448 nan 8.290 nan 0.000 0.527 293 Q N -0.120 119.784 119.800 0.174 0.000 2.354 293 Q HA 0.612 4.952 4.340 0.000 0.000 0.244 293 Q C 0.426 176.593 176.000 0.278 0.000 0.969 293 Q CA 0.015 55.961 55.803 0.238 0.000 0.885 293 Q CB 1.113 30.065 28.738 0.357 0.000 1.241 293 Q HN 0.456 nan 8.270 nan 0.000 0.461 294 L N 0.832 122.208 121.223 0.256 0.000 2.334 294 L HA 0.338 4.678 4.340 0.000 0.000 0.275 294 L C 0.229 177.297 176.870 0.331 0.000 1.036 294 L CA -0.680 54.287 54.840 0.212 0.000 0.807 294 L CB 1.675 43.804 42.059 0.116 0.000 1.231 294 L HN 0.598 nan 8.230 nan 0.000 0.438 295 S N 2.163 118.000 115.700 0.229 0.000 2.576 295 S HA 0.369 4.839 4.470 0.000 0.000 0.272 295 S C -0.257 174.417 174.600 0.123 0.000 1.352 295 S CA -0.548 57.777 58.200 0.209 0.000 1.021 295 S CB 0.421 63.654 63.200 0.055 0.000 0.887 295 S HN 0.554 nan 8.310 nan 0.000 0.542 296 R N 0.262 120.810 120.500 0.080 0.000 2.584 296 R HA 0.379 4.719 4.340 0.000 0.000 0.276 296 R C -1.442 174.856 176.300 -0.004 0.000 1.046 296 R CA -0.587 55.531 56.100 0.029 0.000 0.906 296 R CB -0.322 29.999 30.300 0.034 0.000 1.215 296 R HN 0.454 nan 8.270 nan 0.000 0.449 297 T N 2.089 116.641 114.554 -0.003 0.000 2.870 297 T HA 0.156 4.506 4.350 0.000 0.000 0.300 297 T C 1.019 175.732 174.700 0.023 0.000 0.989 297 T CA 0.676 62.783 62.100 0.012 0.000 1.139 297 T CB 0.717 69.600 68.868 0.026 0.000 0.920 297 T HN 0.684 nan 8.240 nan 0.000 0.537 298 T N 0.528 115.103 114.554 0.035 0.000 3.044 298 T HA 0.319 4.669 4.350 0.000 0.000 0.260 298 T C 0.411 175.131 174.700 0.033 0.000 1.019 298 T CA -0.603 61.516 62.100 0.032 0.000 0.921 298 T CB 0.256 69.148 68.868 0.040 0.000 1.053 298 T HN 0.611 nan 8.240 nan 0.000 0.533 299 R N 0.493 121.017 120.500 0.040 0.000 2.604 299 R HA 0.546 4.886 4.340 0.000 0.000 0.261 299 R C -0.271 176.052 176.300 0.038 0.000 1.080 299 R CA 0.120 56.241 56.100 0.035 0.000 0.917 299 R CB 0.312 30.633 30.300 0.034 0.000 1.252 299 R HN 0.204 nan 8.270 nan 0.000 0.456 300 K N 0.000 120.417 120.400 0.028 0.000 2.780 300 K HA 0.000 4.320 4.320 0.000 0.000 0.191 300 K CA 0.000 56.303 56.287 0.026 0.000 0.838 300 K CB 0.000 32.509 32.500 0.016 0.000 1.064 300 K HN 0.000 nan 8.250 nan 0.000 0.543