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 3jyr_1_A DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEQD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEVT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LVPNPPKTWE EIPALDKELK VKGKSAIMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK FENGKYDVKD VGVDNAGAKA GLTFLIDMIK DATA SEQUENCE NKNMSADTDY SIAEAAFNKG ETAMTINGPW AWSNIDKSKV NYGVTLLPTF DATA SEQUENCE KGKPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDQGL EAVNKDKPLG DATA SEQUENCE AVALKSFQEQ LAKDPRIAAT MDNAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDAA LKDAQSRITK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.563 176.600 -0.062 0.000 0.988 1 K CA 0.000 56.251 56.287 -0.060 0.000 0.838 1 K CB 0.000 32.471 32.500 -0.048 0.000 1.064 2 I N 2.626 123.152 120.570 -0.074 0.000 2.441 2 I HA 0.158 4.291 4.170 -0.062 0.000 0.287 2 I C 0.401 176.485 176.117 -0.055 0.000 1.049 2 I CA -0.283 60.972 61.300 -0.076 0.000 1.381 2 I CB 1.092 39.034 38.000 -0.097 0.000 1.409 2 I HN 0.438 nan 8.210 nan 0.000 0.523 3 E N 5.549 125.721 120.200 -0.046 0.000 2.366 3 E HA 0.017 4.330 4.350 -0.062 0.000 0.266 3 E C -0.240 176.341 176.600 -0.033 0.000 1.015 3 E CA -0.015 56.364 56.400 -0.034 0.000 0.906 3 E CB 0.737 30.421 29.700 -0.027 0.000 0.979 3 E HN 0.469 nan 8.360 nan 0.000 0.443 4 E N 1.319 121.504 120.200 -0.026 0.000 2.313 4 E HA 0.243 4.556 4.350 -0.062 0.000 0.276 4 E C 0.406 176.999 176.600 -0.012 0.000 1.031 4 E CA 0.336 56.724 56.400 -0.019 0.000 0.857 4 E CB 0.646 30.336 29.700 -0.017 0.000 1.040 4 E HN 0.712 nan 8.360 nan 0.000 0.408 5 G N 3.690 112.487 108.800 -0.004 0.000 2.144 5 G HA2 -0.243 3.680 3.960 -0.062 0.000 0.218 5 G HA3 -0.243 3.680 3.960 -0.062 0.000 0.218 5 G C -0.046 174.860 174.900 0.009 0.000 0.988 5 G CA 0.403 45.506 45.100 0.004 0.000 0.659 5 G HN 0.560 nan 8.290 nan 0.000 0.522 6 K N -0.513 119.888 120.400 0.001 0.000 2.533 6 K HA 0.782 5.064 4.320 -0.062 0.000 0.272 6 K C -1.204 175.375 176.600 -0.034 0.000 0.985 6 K CA -1.107 55.177 56.287 -0.006 0.000 0.876 6 K CB 1.319 33.809 32.500 -0.015 0.000 1.452 6 K HN 0.119 nan 8.250 nan 0.000 0.439 7 L N 2.453 123.633 121.223 -0.071 0.000 2.341 7 L HA 0.525 4.828 4.340 -0.062 0.000 0.278 7 L C -0.912 175.880 176.870 -0.129 0.000 1.005 7 L CA -1.233 53.520 54.840 -0.145 0.000 0.818 7 L CB 2.066 43.945 42.059 -0.300 0.000 1.259 7 L HN 0.309 nan 8.230 nan 0.000 0.418 8 V N 4.650 124.498 119.914 -0.110 0.000 2.417 8 V HA 0.496 4.578 4.120 -0.062 0.000 0.291 8 V C -0.038 176.018 176.094 -0.062 0.000 1.024 8 V CA -0.343 61.921 62.300 -0.061 0.000 0.861 8 V CB 1.990 33.787 31.823 -0.044 0.000 0.985 8 V HN 0.502 nan 8.190 nan 0.000 0.436 9 I N 3.624 124.216 120.570 0.037 0.000 2.433 9 I HA 0.457 4.590 4.170 -0.062 0.000 0.292 9 I C -1.131 175.214 176.117 0.381 0.000 1.001 9 I CA -0.460 60.921 61.300 0.136 0.000 1.119 9 I CB 2.147 40.207 38.000 0.100 0.000 1.289 9 I HN 0.503 nan 8.210 nan 0.000 0.438 10 W N 7.095 128.474 121.300 0.132 0.000 2.478 10 W HA 0.696 5.318 4.660 -0.064 0.000 0.318 10 W C -0.383 176.265 176.519 0.215 0.000 1.062 10 W CA -0.997 56.424 57.345 0.126 0.000 1.210 10 W CB 1.315 30.839 29.460 0.108 0.000 1.325 10 W HN 0.214 nan 8.180 nan 0.000 0.496 11 I N 3.075 123.835 120.570 0.316 0.000 2.827 11 I HA 0.305 4.438 4.170 -0.062 0.000 0.298 11 I C -0.432 175.778 176.117 0.156 0.000 1.235 11 I CA -0.856 60.574 61.300 0.218 0.000 1.021 11 I CB 1.795 39.757 38.000 -0.063 0.000 1.259 11 I HN 0.243 nan 8.210 nan 0.000 0.427 12 N N 3.366 122.144 118.700 0.129 0.000 2.479 12 N HA 0.204 4.907 4.740 -0.062 0.000 0.257 12 N C 1.033 176.541 175.510 -0.004 0.000 1.232 12 N CA 1.063 54.145 53.050 0.053 0.000 0.920 12 N CB 1.534 39.939 38.487 -0.137 0.000 1.105 12 N HN 0.747 nan 8.380 nan 0.000 0.444 13 G N 1.082 109.877 108.800 -0.008 0.000 2.625 13 G HA2 -0.220 3.703 3.960 -0.062 0.000 0.214 13 G HA3 -0.220 3.703 3.960 -0.062 0.000 0.214 13 G C 0.643 175.549 174.900 0.010 0.000 1.132 13 G CA 0.811 45.913 45.100 0.003 0.000 0.782 13 G HN 0.818 nan 8.290 nan 0.000 0.538 14 D N -0.574 119.734 120.400 -0.154 0.000 2.339 14 D HA 0.077 4.679 4.640 -0.062 0.000 0.217 14 D C 0.896 177.097 176.300 -0.165 0.000 1.050 14 D CA 0.151 54.020 54.000 -0.219 0.000 0.856 14 D CB 0.253 40.753 40.800 -0.499 0.000 0.922 14 D HN -0.014 nan 8.370 nan 0.000 0.518 15 K N 0.125 120.448 120.400 -0.128 0.000 2.177 15 K HA 0.545 4.827 4.320 -0.062 0.000 0.238 15 K C 0.884 177.412 176.600 -0.120 0.000 1.015 15 K CA -0.766 55.459 56.287 -0.102 0.000 0.922 15 K CB 0.641 33.065 32.500 -0.127 0.000 1.127 15 K HN 0.012 nan 8.250 nan 0.000 0.469 16 G N 1.761 110.486 108.800 -0.124 0.000 3.197 16 G HA2 0.083 4.006 3.960 -0.062 0.000 0.257 16 G HA3 0.083 4.006 3.960 -0.062 0.000 0.257 16 G C 0.736 175.527 174.900 -0.182 0.000 0.835 16 G CA -0.140 44.849 45.100 -0.186 0.000 2.001 16 G HN 0.583 nan 8.290 nan 0.000 0.625 17 Y N -0.506 119.716 120.300 -0.130 0.000 2.352 17 Y HA -0.061 4.452 4.550 -0.063 0.000 0.292 17 Y C 2.045 177.908 175.900 -0.062 0.000 1.136 17 Y CA 1.010 59.040 58.100 -0.117 0.000 1.227 17 Y CB -0.567 37.817 38.460 -0.128 0.000 0.991 17 Y HN 0.375 nan 8.280 nan 0.000 0.545 18 N N 0.676 119.253 118.700 -0.205 0.000 2.142 18 N HA -0.075 4.628 4.740 -0.062 0.000 0.186 18 N C 2.220 177.717 175.510 -0.020 0.000 1.023 18 N CA 0.975 53.993 53.050 -0.054 0.000 0.852 18 N CB -0.479 37.926 38.487 -0.136 0.000 0.998 18 N HN 0.547 nan 8.380 nan 0.000 0.424 19 G N 1.369 110.132 108.800 -0.061 0.000 2.440 19 G HA2 -0.233 3.690 3.960 -0.062 0.000 0.218 19 G HA3 -0.233 3.690 3.960 -0.062 0.000 0.218 19 G C 1.444 176.352 174.900 0.014 0.000 1.154 19 G CA 0.458 45.545 45.100 -0.021 0.000 0.767 19 G HN 0.151 nan 8.290 nan 0.000 0.552 20 L N 1.412 122.640 121.223 0.008 0.000 2.083 20 L HA 0.131 4.434 4.340 -0.062 0.000 0.209 20 L C 3.034 179.974 176.870 0.116 0.000 1.083 20 L CA 2.062 56.931 54.840 0.049 0.000 0.752 20 L CB -0.688 41.352 42.059 -0.032 0.000 0.899 20 L HN 0.237 nan 8.230 nan 0.000 0.433 21 A N -0.979 121.899 122.820 0.097 0.000 1.972 21 A HA -0.215 4.067 4.320 -0.062 0.000 0.219 21 A C 2.137 179.787 177.584 0.110 0.000 1.169 21 A CA 1.696 53.794 52.037 0.103 0.000 0.635 21 A CB -0.558 18.505 19.000 0.105 0.000 0.810 21 A HN 0.621 nan 8.150 nan 0.000 0.446 22 E N -0.344 119.913 120.200 0.096 0.000 2.110 22 E HA -0.120 4.192 4.350 -0.062 0.000 0.193 22 E C 1.922 178.605 176.600 0.138 0.000 0.988 22 E CA 1.285 57.742 56.400 0.096 0.000 0.804 22 E CB -0.243 29.496 29.700 0.065 0.000 0.745 22 E HN 0.441 nan 8.360 nan 0.000 0.458 23 V N 0.791 120.804 119.914 0.165 0.000 2.427 23 V HA -0.178 3.905 4.120 -0.062 0.000 0.248 23 V C 2.362 178.689 176.094 0.389 0.000 1.051 23 V CA 1.877 64.318 62.300 0.235 0.000 1.048 23 V CB -0.991 30.934 31.823 0.170 0.000 0.666 23 V HN 0.398 nan 8.190 nan 0.000 0.456 24 G N -0.044 108.971 108.800 0.359 0.000 2.442 24 G HA2 -0.224 3.698 3.960 -0.062 0.000 0.219 24 G HA3 -0.224 3.698 3.960 -0.062 0.000 0.219 24 G C 1.671 176.698 174.900 0.211 0.000 1.141 24 G CA 0.623 45.871 45.100 0.248 0.000 0.763 24 G HN 0.376 nan 8.290 nan 0.000 0.554 25 K N 0.508 121.009 120.400 0.167 0.000 2.057 25 K HA -0.051 4.232 4.320 -0.062 0.000 0.207 25 K C 2.383 179.070 176.600 0.145 0.000 1.049 25 K CA 1.287 57.651 56.287 0.129 0.000 0.931 25 K CB -0.236 32.323 32.500 0.099 0.000 0.714 25 K HN 0.238 nan 8.250 nan 0.000 0.440 26 K N 0.948 121.464 120.400 0.193 0.000 2.026 26 K HA -0.134 4.148 4.320 -0.062 0.000 0.208 26 K C 1.970 178.707 176.600 0.228 0.000 1.048 26 K CA 1.126 57.549 56.287 0.227 0.000 0.929 26 K CB -0.636 32.040 32.500 0.294 0.000 0.713 26 K HN 0.003 nan 8.250 nan 0.000 0.439 27 F N 1.783 121.725 119.950 -0.013 0.000 2.091 27 F HA -0.194 4.296 4.527 -0.062 0.000 0.299 27 F C 2.242 177.958 175.800 -0.141 0.000 1.103 27 F CA 2.300 60.095 58.000 -0.342 0.000 1.228 27 F CB -0.416 38.436 39.000 -0.247 0.000 0.984 27 F HN 0.317 nan 8.300 nan 0.000 0.477 28 E N -0.326 119.907 120.200 0.055 0.000 2.051 28 E HA -0.287 4.025 4.350 -0.062 0.000 0.192 28 E C 2.198 178.766 176.600 -0.053 0.000 0.991 28 E CA 1.512 57.900 56.400 -0.020 0.000 0.799 28 E CB -0.222 29.506 29.700 0.046 0.000 0.748 28 E HN 0.580 nan 8.360 nan 0.000 0.449 29 Q N 0.119 119.920 119.800 0.001 0.000 2.112 29 Q HA -0.209 4.093 4.340 -0.062 0.000 0.206 29 Q C 1.738 177.727 176.000 -0.019 0.000 0.987 29 Q CA 1.933 57.741 55.803 0.008 0.000 0.858 29 Q CB 0.015 28.782 28.738 0.048 0.000 0.905 29 Q HN 0.309 nan 8.270 nan 0.000 0.420 30 D N -1.247 119.129 120.400 -0.039 0.000 2.162 30 D HA -0.079 4.524 4.640 -0.062 0.000 0.203 30 D C 1.827 178.046 176.300 -0.135 0.000 0.967 30 D CA 1.803 55.778 54.000 -0.042 0.000 0.840 30 D CB -0.002 40.836 40.800 0.064 0.000 0.972 30 D HN 0.391 nan 8.370 nan 0.000 0.482 31 T N -4.528 109.855 114.554 -0.285 0.000 2.975 31 T HA 0.371 4.684 4.350 -0.062 0.000 0.257 31 T C 1.677 176.247 174.700 -0.216 0.000 1.003 31 T CA 0.671 62.574 62.100 -0.328 0.000 0.932 31 T CB 0.859 69.309 68.868 -0.696 0.000 1.087 31 T HN 0.153 nan 8.240 nan 0.000 0.512 32 G N 1.851 110.552 108.800 -0.165 0.000 2.184 32 G HA2 -0.190 3.733 3.960 -0.062 0.000 0.264 32 G HA3 -0.190 3.733 3.960 -0.062 0.000 0.264 32 G C 0.028 174.886 174.900 -0.071 0.000 0.975 32 G CA 0.190 45.236 45.100 -0.089 0.000 0.642 32 G HN 0.584 nan 8.290 nan 0.000 0.536 33 I N 0.924 121.431 120.570 -0.106 0.000 2.342 33 I HA 0.301 4.434 4.170 -0.062 0.000 0.291 33 I C 0.789 176.950 176.117 0.073 0.000 1.010 33 I CA -0.748 60.553 61.300 0.001 0.000 1.308 33 I CB 1.265 39.314 38.000 0.082 0.000 1.400 33 I HN 0.064 nan 8.210 nan 0.000 0.488 34 K N 4.775 125.204 120.400 0.048 0.000 2.322 34 K HA 0.381 4.663 4.320 -0.062 0.000 0.283 34 K C -0.875 175.738 176.600 0.022 0.000 1.042 34 K CA -0.206 56.103 56.287 0.037 0.000 0.958 34 K CB 0.857 33.366 32.500 0.015 0.000 0.984 34 K HN 0.374 nan 8.250 nan 0.000 0.473 35 V N 3.598 123.513 119.914 0.002 0.000 2.409 35 V HA 0.249 4.331 4.120 -0.062 0.000 0.291 35 V C -0.497 175.564 176.094 -0.056 0.000 1.020 35 V CA -0.772 61.470 62.300 -0.097 0.000 0.848 35 V CB 1.855 33.546 31.823 -0.219 0.000 0.990 35 V HN 0.787 nan 8.190 nan 0.000 0.430 36 T N 4.610 119.131 114.554 -0.054 0.000 2.788 36 T HA 0.448 4.760 4.350 -0.062 0.000 0.296 36 T C -0.208 174.501 174.700 0.015 0.000 1.009 36 T CA -0.278 61.819 62.100 -0.005 0.000 0.949 36 T CB 1.226 70.100 68.868 0.011 0.000 0.946 36 T HN 0.336 nan 8.240 nan 0.000 0.453 37 V N 4.711 124.645 119.914 0.035 0.000 2.432 37 V HA 0.382 4.465 4.120 -0.062 0.000 0.275 37 V C 0.275 176.412 176.094 0.073 0.000 1.043 37 V CA -0.498 61.844 62.300 0.070 0.000 0.925 37 V CB 1.103 32.975 31.823 0.081 0.000 0.985 37 V HN 0.821 nan 8.190 nan 0.000 0.466 38 E N 2.790 123.045 120.200 0.092 0.000 2.312 38 E HA 0.555 4.868 4.350 -0.062 0.000 0.267 38 E C -1.190 175.338 176.600 -0.120 0.000 0.894 38 E CA -0.798 55.565 56.400 -0.062 0.000 0.773 38 E CB 2.122 31.794 29.700 -0.046 0.000 1.241 38 E HN 0.987 nan 8.360 nan 0.000 0.432 39 H N -1.009 117.838 119.070 -0.372 0.000 2.379 39 H HA 0.388 4.906 4.556 -0.062 0.000 0.229 39 H C -2.751 172.343 175.328 -0.391 0.000 1.423 39 H CA -2.301 53.514 56.048 -0.388 0.000 1.375 39 H CB -0.368 29.052 29.762 -0.571 0.000 1.592 39 H HN 0.132 nan 8.280 nan 0.000 0.507 40 P HA 0.019 nan 4.420 nan 0.000 0.272 40 P C 0.133 177.227 177.300 -0.344 0.000 1.223 40 P CA -0.202 62.559 63.100 -0.566 0.000 0.784 40 P CB 0.827 31.973 31.700 -0.923 0.000 0.923 41 D N 1.592 121.836 120.400 -0.259 0.000 2.488 41 D HA -0.028 4.575 4.640 -0.062 0.000 0.238 41 D C 0.016 176.224 176.300 -0.153 0.000 1.138 41 D CA 0.313 54.220 54.000 -0.155 0.000 0.873 41 D CB 0.059 40.787 40.800 -0.121 0.000 1.183 41 D HN 0.271 nan 8.370 nan 0.000 0.458 42 K N 1.856 122.203 120.400 -0.089 0.000 3.077 42 K HA -0.232 4.051 4.320 -0.062 0.000 0.264 42 K C 1.117 177.645 176.600 -0.120 0.000 1.008 42 K CA 0.580 56.819 56.287 -0.080 0.000 0.740 42 K CB -1.629 30.839 32.500 -0.052 0.000 1.273 42 K HN 0.503 nan 8.250 nan 0.000 0.477 43 L N -0.272 120.861 121.223 -0.151 0.000 2.127 43 L HA -0.168 4.135 4.340 -0.062 0.000 0.211 43 L C 2.314 179.195 176.870 0.018 0.000 1.089 43 L CA 2.049 56.801 54.840 -0.147 0.000 0.757 43 L CB -0.452 41.527 42.059 -0.133 0.000 0.899 43 L HN 0.327 nan 8.230 nan 0.000 0.434 44 E N 0.838 120.875 120.200 -0.271 0.000 2.274 44 E HA -0.213 4.099 4.350 -0.062 0.000 0.194 44 E C 1.602 178.176 176.600 -0.043 0.000 0.996 44 E CA 1.435 57.605 56.400 -0.383 0.000 0.840 44 E CB -0.371 28.468 29.700 -1.436 0.000 0.772 44 E HN 0.812 nan 8.360 nan 0.000 0.491 45 E N 0.725 120.909 120.200 -0.027 0.000 2.190 45 E HA 0.022 4.335 4.350 -0.062 0.000 0.191 45 E C 1.970 178.620 176.600 0.083 0.000 0.978 45 E CA 0.372 56.810 56.400 0.064 0.000 0.839 45 E CB 0.171 29.906 29.700 0.058 0.000 0.787 45 E HN 0.233 nan 8.360 nan 0.000 0.473 46 K N 0.389 120.846 120.400 0.095 0.000 2.103 46 K HA -0.089 4.193 4.320 -0.062 0.000 0.204 46 K C 1.900 178.624 176.600 0.206 0.000 1.052 46 K CA 0.757 57.127 56.287 0.139 0.000 0.945 46 K CB -0.160 32.413 32.500 0.123 0.000 0.722 46 K HN 0.020 nan 8.250 nan 0.000 0.443 47 F N 3.426 123.466 119.950 0.150 0.000 2.043 47 F HA -0.179 4.312 4.527 -0.061 0.000 0.297 47 F C -1.062 174.585 175.800 -0.256 0.000 1.121 47 F CA 1.439 59.389 58.000 -0.083 0.000 1.199 47 F CB -0.891 37.944 39.000 -0.274 0.000 0.968 47 F HN -0.016 nan 8.300 nan 0.000 0.478 48 P HA -0.187 nan 4.420 nan 0.000 0.220 48 P C 1.070 178.230 177.300 -0.234 0.000 1.148 48 P CA 1.710 64.647 63.100 -0.272 0.000 0.803 48 P CB -0.205 31.522 31.700 0.045 0.000 0.782 49 Q N 0.085 119.797 119.800 -0.147 0.000 1.990 49 Q HA -0.087 4.216 4.340 -0.062 0.000 0.200 49 Q C 2.383 178.283 176.000 -0.166 0.000 0.980 49 Q CA 1.986 57.721 55.803 -0.113 0.000 0.832 49 Q CB -0.759 27.952 28.738 -0.046 0.000 0.897 49 Q HN 0.217 nan 8.270 nan 0.000 0.427 50 V N -2.042 117.757 119.914 -0.192 0.000 2.591 50 V HA 0.027 4.109 4.120 -0.062 0.000 0.249 50 V C 2.108 177.994 176.094 -0.347 0.000 1.053 50 V CA 1.424 63.599 62.300 -0.208 0.000 1.068 50 V CB -1.019 30.734 31.823 -0.117 0.000 0.689 50 V HN 0.273 nan 8.190 nan 0.000 0.462 51 A N 0.771 123.229 122.820 -0.603 0.000 2.015 51 A HA 0.181 4.463 4.320 -0.062 0.000 0.219 51 A C 2.429 179.764 177.584 -0.416 0.000 1.163 51 A CA 1.820 53.441 52.037 -0.693 0.000 0.646 51 A CB -0.885 17.305 19.000 -1.349 0.000 0.806 51 A HN 0.942 nan 8.150 nan 0.000 0.448 52 A N -0.173 122.446 122.820 -0.334 0.000 2.019 52 A HA -0.062 4.220 4.320 -0.062 0.000 0.219 52 A C 2.134 179.623 177.584 -0.159 0.000 1.164 52 A CA 2.090 54.003 52.037 -0.207 0.000 0.644 52 A CB -0.992 17.914 19.000 -0.157 0.000 0.805 52 A HN 0.789 nan 8.150 nan 0.000 0.449 53 T N -4.570 109.885 114.554 -0.164 0.000 3.163 53 T HA 0.430 4.742 4.350 -0.062 0.000 0.252 53 T C 1.120 175.743 174.700 -0.128 0.000 1.056 53 T CA 0.895 62.921 62.100 -0.123 0.000 0.947 53 T CB -0.105 68.702 68.868 -0.101 0.000 1.016 53 T HN 1.672 nan 8.240 nan 0.000 0.554 54 G N 0.958 109.661 108.800 -0.162 0.000 2.160 54 G HA2 -0.174 3.749 3.960 -0.062 0.000 0.244 54 G HA3 -0.174 3.749 3.960 -0.062 0.000 0.244 54 G C -0.412 174.392 174.900 -0.159 0.000 1.022 54 G CA 0.130 45.139 45.100 -0.151 0.000 0.741 54 G HN 0.603 nan 8.290 nan 0.000 0.508 55 D N -0.661 119.618 120.400 -0.201 0.000 2.654 55 D HA 0.702 5.305 4.640 -0.062 0.000 0.255 55 D C 0.840 176.969 176.300 -0.285 0.000 1.101 55 D CA 0.732 54.617 54.000 -0.191 0.000 1.116 55 D CB 1.600 42.318 40.800 -0.137 0.000 1.348 55 D HN 1.327 nan 8.370 nan 0.000 0.609 56 G N 0.356 108.994 108.800 -0.270 0.000 2.500 56 G HA2 -0.095 3.828 3.960 -0.062 0.000 0.209 56 G HA3 -0.095 3.828 3.960 -0.062 0.000 0.209 56 G C -2.880 171.708 174.900 -0.521 0.000 1.283 56 G CA -0.824 43.988 45.100 -0.481 0.000 0.960 56 G HN 0.404 nan 8.290 nan 0.000 0.528 57 P HA 0.337 nan 4.420 nan 0.000 0.278 57 P C 0.019 177.130 177.300 -0.314 0.000 1.258 57 P CA -0.200 62.517 63.100 -0.638 0.000 0.811 57 P CB 0.943 32.026 31.700 -1.030 0.000 1.063 58 D N 0.032 120.306 120.400 -0.211 0.000 2.144 58 D HA 0.015 4.617 4.640 -0.062 0.000 0.200 58 D C 0.642 176.868 176.300 -0.123 0.000 0.978 58 D CA 1.495 55.411 54.000 -0.140 0.000 0.833 58 D CB 0.282 41.010 40.800 -0.120 0.000 0.961 58 D HN 0.353 nan 8.370 nan 0.000 0.470 59 I N 0.779 121.273 120.570 -0.125 0.000 2.569 59 I HA 0.337 4.469 4.170 -0.062 0.000 0.290 59 I C -0.736 175.352 176.117 -0.048 0.000 1.088 59 I CA -0.765 60.485 61.300 -0.085 0.000 1.047 59 I CB 3.241 41.242 38.000 0.002 0.000 1.237 59 I HN -0.207 nan 8.210 nan 0.000 0.421 60 I N 5.205 125.691 120.570 -0.140 0.000 2.465 60 I HA 0.505 4.638 4.170 -0.062 0.000 0.291 60 I C -1.512 174.708 176.117 0.171 0.000 1.014 60 I CA -0.422 60.862 61.300 -0.025 0.000 1.093 60 I CB 1.358 39.026 38.000 -0.553 0.000 1.267 60 I HN 0.327 nan 8.210 nan 0.000 0.431 61 F N 7.757 127.882 119.950 0.291 0.000 2.420 61 F HA 0.537 5.025 4.527 -0.064 0.000 0.342 61 F C -0.361 175.713 175.800 0.456 0.000 1.113 61 F CA -0.081 58.122 58.000 0.338 0.000 1.059 61 F CB 1.261 40.388 39.000 0.212 0.000 1.128 61 F HN 0.452 nan 8.300 nan 0.000 0.475 62 W N 1.734 123.150 121.300 0.193 0.000 2.959 62 W HA 0.637 5.261 4.660 -0.060 0.000 0.358 62 W C -1.266 175.051 176.519 -0.338 0.000 1.228 62 W CA -1.294 56.013 57.345 -0.064 0.000 1.183 62 W CB 1.567 31.026 29.460 -0.001 0.000 1.467 62 W HN 0.615 nan 8.180 nan 0.000 0.578 63 A N 2.035 124.488 122.820 -0.611 0.000 2.466 63 A HA 0.026 4.308 4.320 -0.062 0.000 0.238 63 A C 1.334 178.658 177.584 -0.432 0.000 1.074 63 A CA 0.822 52.606 52.037 -0.422 0.000 0.774 63 A CB -0.109 18.613 19.000 -0.464 0.000 1.015 63 A HN 0.763 nan 8.150 nan 0.000 0.498 64 H N 1.488 120.308 119.070 -0.417 0.000 2.489 64 H HA -0.160 4.358 4.556 -0.064 0.000 0.293 64 H C 1.077 176.263 175.328 -0.237 0.000 1.066 64 H CA 1.463 57.246 56.048 -0.442 0.000 1.305 64 H CB -0.482 29.169 29.762 -0.185 0.000 1.386 64 H HN 0.835 nan 8.280 nan 0.000 0.551 65 D N 1.087 121.052 120.400 -0.726 0.000 2.221 65 D HA -0.192 4.411 4.640 -0.062 0.000 0.204 65 D C 1.879 178.075 176.300 -0.174 0.000 0.982 65 D CA 0.522 54.272 54.000 -0.417 0.000 0.857 65 D CB -0.304 40.341 40.800 -0.258 0.000 0.934 65 D HN 0.215 nan 8.370 nan 0.000 0.475 66 R N -0.641 119.766 120.500 -0.154 0.000 2.193 66 R HA 0.034 4.337 4.340 -0.062 0.000 0.213 66 R C 1.804 177.863 176.300 -0.402 0.000 1.055 66 R CA 0.114 56.036 56.100 -0.298 0.000 0.995 66 R CB -0.450 29.601 30.300 -0.414 0.000 0.893 66 R HN 0.253 nan 8.270 nan 0.000 0.459 67 F N -0.338 119.385 119.950 -0.379 0.000 2.367 67 F HA 0.115 4.607 4.527 -0.058 0.000 0.298 67 F C 2.346 177.968 175.800 -0.297 0.000 1.094 67 F CA 0.553 58.384 58.000 -0.280 0.000 1.409 67 F CB -1.152 37.822 39.000 -0.042 0.000 1.064 67 F HN 0.064 nan 8.300 nan 0.000 0.528 68 G N 0.084 108.784 108.800 -0.167 0.000 2.421 68 G HA2 -0.193 3.730 3.960 -0.062 0.000 0.216 68 G HA3 -0.193 3.730 3.960 -0.062 0.000 0.216 68 G C 2.089 176.629 174.900 -0.601 0.000 1.171 68 G CA 0.895 45.626 45.100 -0.616 0.000 0.775 68 G HN 0.466 nan 8.290 nan 0.000 0.543 69 G N -0.012 108.615 108.800 -0.288 0.000 2.446 69 G HA2 -0.232 3.691 3.960 -0.062 0.000 0.217 69 G HA3 -0.232 3.691 3.960 -0.062 0.000 0.217 69 G C 1.650 176.552 174.900 0.004 0.000 1.168 69 G CA 1.136 46.154 45.100 -0.135 0.000 0.771 69 G HN 0.382 nan 8.290 nan 0.000 0.551 70 Y N 1.213 121.484 120.300 -0.049 0.000 2.181 70 Y HA 0.087 4.601 4.550 -0.060 0.000 0.288 70 Y C 3.117 178.971 175.900 -0.076 0.000 1.146 70 Y CA 0.121 58.216 58.100 -0.008 0.000 1.164 70 Y CB -1.175 37.301 38.460 0.026 0.000 0.982 70 Y HN 0.275 nan 8.280 nan 0.000 0.515 71 A N -0.291 122.517 122.820 -0.020 0.000 1.898 71 A HA -0.234 4.049 4.320 -0.062 0.000 0.216 71 A C 2.205 179.775 177.584 -0.024 0.000 1.181 71 A CA 1.731 53.730 52.037 -0.063 0.000 0.620 71 A CB -0.725 18.189 19.000 -0.144 0.000 0.819 71 A HN 0.382 nan 8.150 nan 0.000 0.442 72 Q N 0.410 120.133 119.800 -0.128 0.000 2.135 72 Q HA -0.088 4.214 4.340 -0.062 0.000 0.204 72 Q C 1.816 177.852 176.000 0.061 0.000 0.981 72 Q CA 2.096 57.938 55.803 0.065 0.000 0.856 72 Q CB -0.452 28.319 28.738 0.055 0.000 0.902 72 Q HN 0.510 nan 8.270 nan 0.000 0.425 73 S N -0.984 114.738 115.700 0.037 0.000 2.603 73 S HA 0.240 4.673 4.470 -0.062 0.000 0.220 73 S C 0.928 175.534 174.600 0.010 0.000 0.967 73 S CA 0.509 58.726 58.200 0.028 0.000 0.920 73 S CB -0.016 63.204 63.200 0.033 0.000 0.773 73 S HN 0.684 nan 8.310 nan 0.000 0.529 74 G N 1.378 110.192 108.800 0.023 0.000 2.160 74 G HA2 -0.240 3.683 3.960 -0.062 0.000 0.251 74 G HA3 -0.240 3.683 3.960 -0.062 0.000 0.251 74 G C 0.477 175.366 174.900 -0.018 0.000 1.008 74 G CA 0.376 45.481 45.100 0.009 0.000 0.724 74 G HN 0.536 nan 8.290 nan 0.000 0.514 75 L N -1.140 120.077 121.223 -0.009 0.000 2.529 75 L HA 0.424 4.726 4.340 -0.062 0.000 0.223 75 L C 1.124 178.004 176.870 0.017 0.000 1.113 75 L CA 0.289 55.102 54.840 -0.046 0.000 0.861 75 L CB 0.085 42.084 42.059 -0.099 0.000 1.012 75 L HN 0.194 nan 8.230 nan 0.000 0.461 76 L N 0.218 121.450 121.223 0.016 0.000 2.362 76 L HA 0.619 4.921 4.340 -0.062 0.000 0.275 76 L C 0.218 177.080 176.870 -0.013 0.000 0.998 76 L CA -0.678 54.151 54.840 -0.019 0.000 0.820 76 L CB 1.878 43.887 42.059 -0.082 0.000 1.270 76 L HN -0.099 nan 8.230 nan 0.000 0.415 77 A N 2.224 125.033 122.820 -0.019 0.000 2.462 77 A HA 0.141 4.423 4.320 -0.062 0.000 0.243 77 A C 0.162 177.745 177.584 -0.000 0.000 1.076 77 A CA -0.155 51.878 52.037 -0.006 0.000 0.773 77 A CB 0.244 19.242 19.000 -0.003 0.000 1.010 77 A HN 0.803 nan 8.150 nan 0.000 0.493 78 E N 1.222 121.426 120.200 0.007 0.000 2.376 78 E HA 0.307 4.620 4.350 -0.062 0.000 0.266 78 E C 0.067 176.659 176.600 -0.014 0.000 1.009 78 E CA -0.366 56.035 56.400 0.002 0.000 0.902 78 E CB 0.447 30.150 29.700 0.005 0.000 0.972 78 E HN 0.606 nan 8.360 nan 0.000 0.439 79 V N 2.164 122.048 119.914 -0.051 0.000 2.785 79 V HA 0.386 4.469 4.120 -0.062 0.000 0.300 79 V C 0.459 176.494 176.094 -0.098 0.000 1.062 79 V CA -0.073 62.171 62.300 -0.094 0.000 1.029 79 V CB 1.470 33.083 31.823 -0.351 0.000 1.024 79 V HN 0.800 nan 8.190 nan 0.000 0.477 80 T N 0.488 115.016 114.554 -0.043 0.000 3.393 80 T HA 0.427 4.740 4.350 -0.062 0.000 0.255 80 T C -2.054 172.626 174.700 -0.034 0.000 1.008 80 T CA -1.109 60.965 62.100 -0.042 0.000 1.053 80 T CB -0.041 68.822 68.868 -0.010 0.000 1.120 80 T HN 0.773 nan 8.240 nan 0.000 0.538 81 P HA 0.243 nan 4.420 nan 0.000 0.271 81 P C -0.233 177.056 177.300 -0.019 0.000 1.216 81 P CA -0.035 63.063 63.100 -0.003 0.000 0.776 81 P CB 0.851 32.602 31.700 0.085 0.000 0.881 82 D N 1.631 122.063 120.400 0.053 0.000 2.398 82 D HA 0.065 4.668 4.640 -0.062 0.000 0.247 82 D C 1.102 177.421 176.300 0.032 0.000 1.227 82 D CA -0.364 53.654 54.000 0.030 0.000 0.980 82 D CB 0.686 41.513 40.800 0.046 0.000 1.106 82 D HN 0.187 nan 8.370 nan 0.000 0.493 83 K N -0.276 120.121 120.400 -0.005 0.000 2.074 83 K HA -0.179 4.104 4.320 -0.062 0.000 0.209 83 K C 2.031 178.642 176.600 0.018 0.000 1.048 83 K CA 1.694 57.967 56.287 -0.023 0.000 0.926 83 K CB -0.395 32.091 32.500 -0.023 0.000 0.713 83 K HN 0.536 nan 8.250 nan 0.000 0.444 84 A N 0.691 123.543 122.820 0.053 0.000 1.933 84 A HA -0.190 4.092 4.320 -0.062 0.000 0.218 84 A C 1.990 179.631 177.584 0.093 0.000 1.175 84 A CA 1.272 53.346 52.037 0.062 0.000 0.628 84 A CB -0.652 18.389 19.000 0.069 0.000 0.814 84 A HN 0.375 nan 8.150 nan 0.000 0.444 85 F N 0.623 120.602 119.950 0.047 0.000 2.113 85 F HA -0.166 4.325 4.527 -0.061 0.000 0.297 85 F C 2.571 178.484 175.800 0.189 0.000 1.103 85 F CA 2.060 60.129 58.000 0.114 0.000 1.248 85 F CB -0.329 38.761 39.000 0.150 0.000 0.999 85 F HN 0.298 nan 8.300 nan 0.000 0.475 86 Q N -0.120 119.799 119.800 0.199 0.000 2.152 86 Q HA -0.249 4.054 4.340 -0.062 0.000 0.206 86 Q C 1.589 177.696 176.000 0.178 0.000 0.985 86 Q CA 1.752 57.599 55.803 0.074 0.000 0.863 86 Q CB -0.411 28.069 28.738 -0.429 0.000 0.904 86 Q HN 0.417 nan 8.270 nan 0.000 0.422 87 D N 0.494 120.914 120.400 0.034 0.000 2.264 87 D HA -0.088 4.514 4.640 -0.062 0.000 0.208 87 D C 1.255 177.520 176.300 -0.059 0.000 0.966 87 D CA 0.959 54.963 54.000 0.007 0.000 0.864 87 D CB 0.018 40.812 40.800 -0.009 0.000 0.933 87 D HN 0.204 nan 8.370 nan 0.000 0.499 88 K N -0.365 119.950 120.400 -0.142 0.000 2.365 88 K HA 0.071 4.353 4.320 -0.062 0.000 0.199 88 K C 0.635 177.063 176.600 -0.287 0.000 1.045 88 K CA 0.415 56.550 56.287 -0.254 0.000 0.962 88 K CB 0.434 32.679 32.500 -0.425 0.000 0.759 88 K HN 0.136 nan 8.250 nan 0.000 0.469 89 L N 0.277 121.394 121.223 -0.176 0.000 2.322 89 L HA 0.339 4.642 4.340 -0.062 0.000 0.269 89 L C -0.273 176.460 176.870 -0.228 0.000 1.012 89 L CA -1.368 53.309 54.840 -0.272 0.000 0.815 89 L CB 0.583 42.414 42.059 -0.379 0.000 1.295 89 L HN -0.087 nan 8.230 nan 0.000 0.438 90 Y N 1.179 121.396 120.300 -0.139 0.000 2.526 90 Y HA 0.037 4.562 4.550 -0.042 0.000 0.330 90 Y C -1.397 174.460 175.900 -0.070 0.000 1.156 90 Y CA -1.145 56.914 58.100 -0.068 0.000 1.419 90 Y CB -0.074 38.343 38.460 -0.071 0.000 1.250 90 Y HN 0.429 nan 8.280 nan 0.000 0.540 91 P HA -0.266 nan 4.420 nan 0.000 0.216 91 P C 1.452 178.896 177.300 0.241 0.000 1.154 91 P CA 1.855 65.140 63.100 0.308 0.000 0.865 91 P CB -0.152 31.710 31.700 0.269 0.000 0.789 92 F N -0.447 119.590 119.950 0.144 0.000 2.333 92 F HA -0.120 4.408 4.527 0.001 0.000 0.300 92 F C 1.871 177.688 175.800 0.028 0.000 1.083 92 F CA 1.470 59.514 58.000 0.073 0.000 1.395 92 F CB -2.122 36.896 39.000 0.029 0.000 1.056 92 F HN -0.085 nan 8.300 nan 0.000 0.529 93 T N -3.099 110.988 114.554 -0.780 0.000 2.857 93 T HA -0.174 4.138 4.350 -0.062 0.000 0.266 93 T C 1.562 176.043 174.700 -0.364 0.000 1.048 93 T CA 1.063 62.744 62.100 -0.699 0.000 1.139 93 T CB -1.171 67.225 68.868 -0.788 0.000 0.874 93 T HN 0.579 nan 8.240 nan 0.000 0.455 94 W N 2.057 123.283 121.300 -0.124 0.000 2.388 94 W HA 0.046 4.669 4.660 -0.062 0.000 0.294 94 W C 2.120 178.630 176.519 -0.015 0.000 1.212 94 W CA 0.332 57.650 57.345 -0.045 0.000 1.271 94 W CB -0.189 29.261 29.460 -0.016 0.000 1.126 94 W HN 0.216 nan 8.180 nan 0.000 0.535 95 D N 0.200 120.726 120.400 0.210 0.000 2.149 95 D HA -0.179 4.424 4.640 -0.062 0.000 0.198 95 D C 2.203 178.572 176.300 0.114 0.000 0.990 95 D CA 1.816 55.912 54.000 0.160 0.000 0.839 95 D CB -0.861 40.030 40.800 0.152 0.000 0.948 95 D HN 0.135 nan 8.370 nan 0.000 0.460 96 A N 0.507 123.330 122.820 0.005 0.000 2.019 96 A HA -0.094 4.188 4.320 -0.062 0.000 0.219 96 A C 2.064 179.669 177.584 0.036 0.000 1.164 96 A CA 1.502 53.455 52.037 -0.141 0.000 0.644 96 A CB -0.263 18.397 19.000 -0.566 0.000 0.805 96 A HN 0.250 nan 8.150 nan 0.000 0.449 97 V N -3.488 116.489 119.914 0.105 0.000 3.271 97 V HA 0.383 4.465 4.120 -0.062 0.000 0.327 97 V C 0.477 176.721 176.094 0.249 0.000 1.389 97 V CA -0.340 62.086 62.300 0.210 0.000 1.156 97 V CB -0.770 31.171 31.823 0.197 0.000 1.103 97 V HN 0.374 nan 8.190 nan 0.000 0.453 98 R N 0.848 121.487 120.500 0.233 0.000 2.265 98 R HA 0.500 4.803 4.340 -0.062 0.000 0.319 98 R C -1.693 174.766 176.300 0.265 0.000 1.006 98 R CA -0.678 55.550 56.100 0.213 0.000 0.880 98 R CB 1.145 31.541 30.300 0.159 0.000 1.077 98 R HN 0.497 nan 8.270 nan 0.000 0.454 99 Y N 4.940 125.306 120.300 0.111 0.000 2.329 99 Y HA 0.189 4.701 4.550 -0.064 0.000 0.328 99 Y C -0.670 175.275 175.900 0.075 0.000 0.992 99 Y CA -0.995 57.167 58.100 0.104 0.000 1.151 99 Y CB 1.154 39.680 38.460 0.110 0.000 1.150 99 Y HN 0.799 nan 8.280 nan 0.000 0.450 100 N N 4.233 122.638 118.700 -0.492 0.000 2.716 100 N HA -0.205 4.498 4.740 -0.062 0.000 0.250 100 N C 0.931 176.375 175.510 -0.111 0.000 1.033 100 N CA 1.829 54.674 53.050 -0.342 0.000 0.727 100 N CB -1.160 37.075 38.487 -0.422 0.000 0.950 100 N HN 1.371 nan 8.380 nan 0.000 0.541 101 G N -1.869 106.900 108.800 -0.052 0.000 2.199 101 G HA2 -0.348 3.574 3.960 -0.062 0.000 0.254 101 G HA3 -0.348 3.574 3.960 -0.062 0.000 0.254 101 G C 0.029 174.936 174.900 0.012 0.000 0.982 101 G CA 0.759 45.852 45.100 -0.012 0.000 0.632 101 G HN 0.527 nan 8.290 nan 0.000 0.529 102 K N 0.137 120.561 120.400 0.040 0.000 2.207 102 K HA 0.657 4.940 4.320 -0.062 0.000 0.255 102 K C 0.257 176.907 176.600 0.084 0.000 0.941 102 K CA -0.880 55.437 56.287 0.051 0.000 0.825 102 K CB 1.798 34.335 32.500 0.062 0.000 1.119 102 K HN 0.121 nan 8.250 nan 0.000 0.430 103 L N 4.595 125.843 121.223 0.043 0.000 2.361 103 L HA 0.132 4.435 4.340 -0.062 0.000 0.278 103 L C 0.730 177.636 176.870 0.061 0.000 1.113 103 L CA -0.080 54.801 54.840 0.069 0.000 0.849 103 L CB 0.089 42.142 42.059 -0.008 0.000 1.155 103 L HN 0.679 nan 8.230 nan 0.000 0.452 104 I N 0.420 121.059 120.570 0.116 0.000 4.009 104 I HA 0.667 4.800 4.170 -0.062 0.000 0.331 104 I C 0.251 176.411 176.117 0.071 0.000 1.462 104 I CA -0.127 61.223 61.300 0.083 0.000 1.117 104 I CB 0.517 38.585 38.000 0.113 0.000 1.091 104 I HN 0.430 nan 8.210 nan 0.000 0.410 105 A N -0.323 122.559 122.820 0.104 0.000 2.566 105 A HA 0.712 4.994 4.320 -0.062 0.000 0.290 105 A C -2.055 175.560 177.584 0.050 0.000 1.071 105 A CA -0.558 51.558 52.037 0.133 0.000 0.658 105 A CB 0.429 19.669 19.000 0.400 0.000 1.285 105 A HN 0.108 nan 8.150 nan 0.000 0.427 106 Y N 1.019 121.396 120.300 0.129 0.000 2.341 106 Y HA 0.475 4.987 4.550 -0.063 0.000 0.340 106 Y C -2.102 173.740 175.900 -0.097 0.000 0.997 106 Y CA -1.915 56.215 58.100 0.051 0.000 1.149 106 Y CB 1.255 39.758 38.460 0.072 0.000 1.171 106 Y HN 0.397 nan 8.280 nan 0.000 0.494 107 P HA 0.106 nan 4.420 nan 0.000 0.275 107 P C -0.017 177.212 177.300 -0.118 0.000 1.227 107 P CA 0.133 63.103 63.100 -0.217 0.000 0.781 107 P CB 1.453 32.871 31.700 -0.469 0.000 0.906 108 I N 0.297 120.847 120.570 -0.033 0.000 3.739 108 I HA 0.362 4.494 4.170 -0.062 0.000 0.272 108 I C 0.891 177.037 176.117 0.047 0.000 1.167 108 I CA 0.271 61.602 61.300 0.051 0.000 1.386 108 I CB -0.739 37.366 38.000 0.175 0.000 1.490 108 I HN 0.315 nan 8.210 nan 0.000 0.452 109 A N 0.679 123.523 122.820 0.040 0.000 2.606 109 A HA 0.712 4.994 4.320 -0.062 0.000 0.293 109 A C -1.398 176.221 177.584 0.057 0.000 1.082 109 A CA -0.354 51.724 52.037 0.067 0.000 0.685 109 A CB 1.915 20.972 19.000 0.096 0.000 1.284 109 A HN -0.159 nan 8.150 nan 0.000 0.408 110 V N 1.835 121.805 119.914 0.093 0.000 2.378 110 V HA 0.405 4.487 4.120 -0.062 0.000 0.288 110 V C -0.373 175.809 176.094 0.146 0.000 1.016 110 V CA -0.267 62.111 62.300 0.131 0.000 0.840 110 V CB 1.114 33.055 31.823 0.195 0.000 0.994 110 V HN 0.889 nan 8.190 nan 0.000 0.431 111 E N 3.445 123.748 120.200 0.172 0.000 2.171 111 E HA 0.802 5.114 4.350 -0.062 0.000 0.271 111 E C -0.422 176.316 176.600 0.231 0.000 0.916 111 E CA -0.500 56.025 56.400 0.209 0.000 0.774 111 E CB 2.314 32.194 29.700 0.300 0.000 1.128 111 E HN 0.794 nan 8.360 nan 0.000 0.403 112 A N 3.321 126.241 122.820 0.167 0.000 2.515 112 A HA 0.524 4.806 4.320 -0.062 0.000 0.298 112 A C -0.848 176.769 177.584 0.056 0.000 1.059 112 A CA -0.746 51.377 52.037 0.143 0.000 0.698 112 A CB 0.885 19.953 19.000 0.113 0.000 1.289 112 A HN 0.582 nan 8.150 nan 0.000 0.404 113 L N 1.491 122.712 121.223 -0.003 0.000 2.439 113 L HA 0.400 4.703 4.340 -0.062 0.000 0.269 113 L C 0.524 177.378 176.870 -0.026 0.000 1.179 113 L CA 0.165 54.964 54.840 -0.069 0.000 0.828 113 L CB 1.127 43.087 42.059 -0.165 0.000 1.106 113 L HN 0.743 nan 8.230 nan 0.000 0.467 114 S N 1.801 117.494 115.700 -0.012 0.000 2.667 114 S HA 0.541 4.974 4.470 -0.062 0.000 0.292 114 S C -0.960 173.622 174.600 -0.030 0.000 1.126 114 S CA -0.667 57.539 58.200 0.009 0.000 0.881 114 S CB 2.025 65.275 63.200 0.082 0.000 1.132 114 S HN 0.365 nan 8.310 nan 0.000 0.492 115 L N 2.278 123.476 121.223 -0.043 0.000 2.319 115 L HA 0.530 4.833 4.340 -0.062 0.000 0.280 115 L C -1.220 175.660 176.870 0.017 0.000 1.099 115 L CA 0.310 55.108 54.840 -0.070 0.000 0.828 115 L CB -0.249 41.738 42.059 -0.120 0.000 1.150 115 L HN 0.521 nan 8.230 nan 0.000 0.442 116 I N 6.658 127.191 120.570 -0.061 0.000 2.378 116 I HA 0.358 4.490 4.170 -0.062 0.000 0.291 116 I C -1.028 175.060 176.117 -0.047 0.000 0.992 116 I CA -0.766 60.475 61.300 -0.099 0.000 1.154 116 I CB 1.146 38.930 38.000 -0.360 0.000 1.315 116 I HN 0.632 nan 8.210 nan 0.000 0.448 117 Y N 4.397 124.745 120.300 0.080 0.000 2.545 117 Y HA 0.517 5.028 4.550 -0.064 0.000 0.348 117 Y C -0.763 175.394 175.900 0.429 0.000 1.002 117 Y CA -1.549 56.703 58.100 0.254 0.000 1.039 117 Y CB 0.911 39.429 38.460 0.096 0.000 1.271 117 Y HN 0.456 nan 8.280 nan 0.000 0.467 118 N N 3.016 121.948 118.700 0.387 0.000 2.406 118 N HA 0.126 4.829 4.740 -0.062 0.000 0.251 118 N C 0.195 175.760 175.510 0.091 0.000 1.069 118 N CA -0.040 53.065 53.050 0.092 0.000 0.947 118 N CB 0.993 39.437 38.487 -0.073 0.000 1.111 118 N HN 0.911 nan 8.380 nan 0.000 0.497 119 K N 1.981 122.353 120.400 -0.047 0.000 2.209 119 K HA -0.097 4.185 4.320 -0.062 0.000 0.204 119 K C 0.317 176.957 176.600 0.066 0.000 1.048 119 K CA 1.071 57.380 56.287 0.036 0.000 0.940 119 K CB 0.359 32.816 32.500 -0.073 0.000 0.729 119 K HN 0.544 nan 8.250 nan 0.000 0.451 120 D N 0.654 121.065 120.400 0.017 0.000 2.213 120 D HA -0.028 4.575 4.640 -0.062 0.000 0.205 120 D C 1.923 178.236 176.300 0.022 0.000 0.961 120 D CA 0.768 54.773 54.000 0.009 0.000 0.853 120 D CB 0.142 40.931 40.800 -0.019 0.000 0.967 120 D HN 0.136 nan 8.370 nan 0.000 0.496 121 L N 0.095 121.338 121.223 0.033 0.000 2.162 121 L HA 0.032 4.335 4.340 -0.062 0.000 0.205 121 L C 0.580 177.491 176.870 0.068 0.000 1.086 121 L CA 0.596 55.460 54.840 0.040 0.000 0.778 121 L CB 0.503 42.581 42.059 0.030 0.000 0.928 121 L HN -0.214 nan 8.230 nan 0.000 0.446 122 V N 0.105 120.092 119.914 0.121 0.000 2.465 122 V HA 0.182 4.265 4.120 -0.062 0.000 0.263 122 V C -1.821 174.366 176.094 0.155 0.000 0.981 122 V CA -0.721 61.650 62.300 0.118 0.000 0.838 122 V CB 1.212 33.105 31.823 0.117 0.000 1.068 122 V HN -0.032 nan 8.190 nan 0.000 0.458 123 P HA -0.055 nan 4.420 nan 0.000 0.218 123 P C 0.321 177.648 177.300 0.045 0.000 1.148 123 P CA 1.207 64.368 63.100 0.101 0.000 0.822 123 P CB 0.206 31.934 31.700 0.047 0.000 0.784 124 N N 0.027 118.705 118.700 -0.036 0.000 2.706 124 N HA 0.214 4.917 4.740 -0.062 0.000 0.240 124 N C -2.593 172.793 175.510 -0.207 0.000 1.039 124 N CA -1.473 51.506 53.050 -0.119 0.000 0.888 124 N CB 0.694 39.136 38.487 -0.075 0.000 1.128 124 N HN 0.139 nan 8.380 nan 0.000 0.512 125 P HA 0.139 nan 4.420 nan 0.000 0.267 125 P C -2.495 174.636 177.300 -0.281 0.000 1.200 125 P CA -0.749 62.072 63.100 -0.465 0.000 0.772 125 P CB -0.134 31.020 31.700 -0.910 0.000 0.855 126 P HA 0.123 nan 4.420 nan 0.000 0.271 126 P C 0.465 177.654 177.300 -0.185 0.000 1.220 126 P CA 0.016 63.018 63.100 -0.163 0.000 0.768 126 P CB 0.957 32.574 31.700 -0.139 0.000 0.848 127 K N 0.681 120.999 120.400 -0.137 0.000 2.228 127 K HA 0.020 4.302 4.320 -0.062 0.000 0.202 127 K C 1.119 177.652 176.600 -0.112 0.000 1.051 127 K CA 1.026 57.239 56.287 -0.123 0.000 0.960 127 K CB -0.044 32.404 32.500 -0.087 0.000 0.743 127 K HN 0.630 nan 8.250 nan 0.000 0.458 128 T N -3.954 110.545 114.554 -0.092 0.000 2.908 128 T HA 0.201 4.513 4.350 -0.062 0.000 0.290 128 T C 0.310 174.990 174.700 -0.034 0.000 1.034 128 T CA -0.944 61.134 62.100 -0.035 0.000 1.010 128 T CB 1.164 70.039 68.868 0.011 0.000 1.068 128 T HN 0.178 nan 8.240 nan 0.000 0.481 129 W N 0.776 122.047 121.300 -0.048 0.000 2.363 129 W HA 0.068 4.686 4.660 -0.070 0.000 0.296 129 W C 2.191 178.734 176.519 0.040 0.000 1.212 129 W CA 0.901 58.211 57.345 -0.058 0.000 1.260 129 W CB -0.187 29.091 29.460 -0.303 0.000 1.131 129 W HN 0.820 nan 8.180 nan 0.000 0.530 130 E N 0.174 120.496 120.200 0.203 0.000 2.209 130 E HA -0.240 4.072 4.350 -0.062 0.000 0.196 130 E C 1.856 178.638 176.600 0.303 0.000 0.993 130 E CA 1.705 58.285 56.400 0.300 0.000 0.819 130 E CB -0.419 29.374 29.700 0.155 0.000 0.745 130 E HN 0.516 nan 8.360 nan 0.000 0.477 131 E N 0.384 120.695 120.200 0.186 0.000 2.481 131 E HA -0.049 4.263 4.350 -0.062 0.000 0.195 131 E C 1.698 178.378 176.600 0.133 0.000 1.047 131 E CA 0.221 56.697 56.400 0.126 0.000 0.867 131 E CB -0.096 29.637 29.700 0.055 0.000 0.858 131 E HN 0.291 nan 8.360 nan 0.000 0.513 132 I N 1.614 122.302 120.570 0.197 0.000 2.252 132 I HA -0.130 4.002 4.170 -0.062 0.000 0.245 132 I C -0.552 175.661 176.117 0.161 0.000 1.102 132 I CA 0.738 62.139 61.300 0.169 0.000 1.385 132 I CB -1.183 36.940 38.000 0.205 0.000 1.064 132 I HN 0.104 nan 8.210 nan 0.000 0.414 133 P HA -0.209 nan 4.420 nan 0.000 0.216 133 P C 1.514 178.862 177.300 0.080 0.000 1.153 133 P CA 1.929 65.094 63.100 0.109 0.000 0.858 133 P CB -0.028 31.724 31.700 0.086 0.000 0.789 134 A N -0.692 122.178 122.820 0.084 0.000 1.933 134 A HA -0.166 4.117 4.320 -0.062 0.000 0.218 134 A C 2.249 179.862 177.584 0.049 0.000 1.175 134 A CA 1.224 53.296 52.037 0.059 0.000 0.628 134 A CB -1.633 17.401 19.000 0.056 0.000 0.814 134 A HN 0.139 nan 8.150 nan 0.000 0.444 135 L N -0.559 120.697 121.223 0.055 0.000 2.046 135 L HA -0.218 4.085 4.340 -0.062 0.000 0.208 135 L C 2.316 179.213 176.870 0.046 0.000 1.077 135 L CA 2.420 57.286 54.840 0.044 0.000 0.747 135 L CB -0.442 41.642 42.059 0.042 0.000 0.896 135 L HN 0.524 nan 8.230 nan 0.000 0.432 136 D N -0.183 120.251 120.400 0.057 0.000 2.117 136 D HA -0.281 4.322 4.640 -0.062 0.000 0.197 136 D C 2.218 178.540 176.300 0.037 0.000 0.987 136 D CA 1.459 55.490 54.000 0.052 0.000 0.829 136 D CB 0.078 40.913 40.800 0.058 0.000 0.961 136 D HN 0.097 nan 8.370 nan 0.000 0.460 137 K N 0.137 120.558 120.400 0.035 0.000 2.063 137 K HA -0.212 4.070 4.320 -0.062 0.000 0.208 137 K C 2.097 178.711 176.600 0.022 0.000 1.048 137 K CA 1.675 57.977 56.287 0.026 0.000 0.928 137 K CB -0.133 32.382 32.500 0.025 0.000 0.713 137 K HN 0.396 nan 8.250 nan 0.000 0.442 138 E N 0.544 120.758 120.200 0.024 0.000 2.072 138 E HA -0.207 4.105 4.350 -0.062 0.000 0.191 138 E C 2.101 178.713 176.600 0.019 0.000 0.985 138 E CA 1.018 57.430 56.400 0.020 0.000 0.801 138 E CB -0.455 29.256 29.700 0.019 0.000 0.750 138 E HN 0.297 nan 8.360 nan 0.000 0.452 139 L N 0.753 121.991 121.223 0.024 0.000 2.141 139 L HA -0.104 4.199 4.340 -0.062 0.000 0.209 139 L C 2.565 179.447 176.870 0.019 0.000 1.094 139 L CA 0.940 55.794 54.840 0.024 0.000 0.763 139 L CB -0.306 41.773 42.059 0.033 0.000 0.908 139 L HN 0.048 nan 8.230 nan 0.000 0.437 140 K N -0.093 120.319 120.400 0.019 0.000 2.209 140 K HA -0.098 4.184 4.320 -0.062 0.000 0.204 140 K C 2.063 178.669 176.600 0.010 0.000 1.048 140 K CA 0.955 57.251 56.287 0.015 0.000 0.940 140 K CB -0.361 32.148 32.500 0.015 0.000 0.729 140 K HN 0.203 nan 8.250 nan 0.000 0.451 141 V N 1.425 121.345 119.914 0.010 0.000 2.469 141 V HA -0.216 3.867 4.120 -0.062 0.000 0.251 141 V C 1.719 177.816 176.094 0.006 0.000 1.064 141 V CA 1.696 64.000 62.300 0.008 0.000 1.066 141 V CB -0.369 31.459 31.823 0.008 0.000 0.667 141 V HN 0.301 nan 8.190 nan 0.000 0.461 142 K N -0.233 120.171 120.400 0.006 0.000 2.437 142 K HA 0.318 4.601 4.320 -0.062 0.000 0.198 142 K C 1.248 177.850 176.600 0.002 0.000 1.024 142 K CA 0.561 56.850 56.287 0.003 0.000 1.148 142 K CB 0.338 32.840 32.500 0.003 0.000 0.860 142 K HN 0.509 nan 8.250 nan 0.000 0.515 143 G N 2.113 110.915 108.800 0.004 0.000 2.198 143 G HA2 -0.252 3.670 3.960 -0.062 0.000 0.260 143 G HA3 -0.252 3.670 3.960 -0.062 0.000 0.260 143 G C -0.244 174.659 174.900 0.004 0.000 1.025 143 G CA 0.339 45.441 45.100 0.003 0.000 0.769 143 G HN 0.106 nan 8.290 nan 0.000 0.507 144 K N -0.061 120.344 120.400 0.009 0.000 2.295 144 K HA 0.793 5.076 4.320 -0.062 0.000 0.239 144 K C 0.339 176.953 176.600 0.024 0.000 0.991 144 K CA -0.067 56.228 56.287 0.013 0.000 0.845 144 K CB 1.885 34.392 32.500 0.012 0.000 1.197 144 K HN 0.600 nan 8.250 nan 0.000 0.441 145 S N -1.367 114.355 115.700 0.036 0.000 2.607 145 S HA 0.599 5.032 4.470 -0.062 0.000 0.303 145 S C 0.788 175.432 174.600 0.072 0.000 1.086 145 S CA -0.365 57.865 58.200 0.050 0.000 0.995 145 S CB 1.823 65.052 63.200 0.049 0.000 1.084 145 S HN 0.561 nan 8.310 nan 0.000 0.507 146 A N 1.270 124.138 122.820 0.080 0.000 1.872 146 A HA 0.386 4.669 4.320 -0.062 0.000 0.214 146 A C 0.820 178.481 177.584 0.128 0.000 1.187 146 A CA 0.915 53.009 52.037 0.095 0.000 0.614 146 A CB -0.549 18.503 19.000 0.087 0.000 0.826 146 A HN 0.949 nan 8.150 nan 0.000 0.442 147 I N -1.361 119.296 120.570 0.144 0.000 2.752 147 I HA 0.539 4.671 4.170 -0.062 0.000 0.295 147 I C -1.823 174.407 176.117 0.189 0.000 1.219 147 I CA -0.890 60.526 61.300 0.193 0.000 1.030 147 I CB 1.849 39.984 38.000 0.224 0.000 1.259 147 I HN 0.243 nan 8.210 nan 0.000 0.423 148 M N 7.942 127.667 119.600 0.208 0.000 2.324 148 M HA 0.502 4.945 4.480 -0.062 0.000 0.288 148 M C -1.558 174.860 176.300 0.196 0.000 1.097 148 M CA -0.519 54.851 55.300 0.117 0.000 0.928 148 M CB 2.087 34.723 32.600 0.059 0.000 1.648 148 M HN 0.494 nan 8.290 nan 0.000 0.460 149 F N -0.161 119.788 119.950 -0.002 0.000 2.711 149 F HA 0.599 5.093 4.527 -0.056 0.000 0.313 149 F C -0.666 175.058 175.800 -0.126 0.000 1.141 149 F CA -1.301 56.658 58.000 -0.068 0.000 0.941 149 F CB 0.872 39.901 39.000 0.049 0.000 1.349 149 F HN 0.476 nan 8.300 nan 0.000 0.464 150 N N 1.780 120.376 118.700 -0.173 0.000 2.429 150 N HA 0.104 4.807 4.740 -0.062 0.000 0.271 150 N C 0.168 175.606 175.510 -0.120 0.000 1.272 150 N CA 0.142 53.008 53.050 -0.306 0.000 0.921 150 N CB 0.378 38.414 38.487 -0.751 0.000 1.128 150 N HN 0.805 nan 8.380 nan 0.000 0.481 151 L N 2.139 123.269 121.223 -0.155 0.000 2.592 151 L HA 0.078 4.380 4.340 -0.062 0.000 0.227 151 L C 1.491 178.374 176.870 0.021 0.000 1.127 151 L CA 0.093 54.886 54.840 -0.080 0.000 0.884 151 L CB 0.016 41.970 42.059 -0.176 0.000 1.065 151 L HN 0.461 nan 8.230 nan 0.000 0.457 152 Q N -0.086 119.728 119.800 0.023 0.000 2.250 152 Q HA 0.107 4.409 4.340 -0.062 0.000 0.200 152 Q C 0.415 176.476 176.000 0.101 0.000 0.941 152 Q CA 0.737 56.569 55.803 0.048 0.000 0.872 152 Q CB 0.381 29.135 28.738 0.026 0.000 0.965 152 Q HN 0.346 nan 8.270 nan 0.000 0.480 153 E N 1.780 122.090 120.200 0.182 0.000 2.134 153 E HA 0.144 4.457 4.350 -0.062 0.000 0.278 153 E C -1.741 175.083 176.600 0.374 0.000 0.959 153 E CA -1.946 54.608 56.400 0.257 0.000 0.783 153 E CB 1.796 31.716 29.700 0.367 0.000 1.095 153 E HN -0.047 nan 8.360 nan 0.000 0.399 154 P HA -0.182 nan 4.420 nan 0.000 0.222 154 P C 1.353 178.969 177.300 0.527 0.000 1.147 154 P CA 0.830 64.167 63.100 0.394 0.000 0.790 154 P CB 0.120 32.064 31.700 0.407 0.000 0.780 155 Y N 0.766 121.124 120.300 0.096 0.000 2.132 155 Y HA -0.256 4.257 4.550 -0.061 0.000 0.280 155 Y C 1.982 177.987 175.900 0.174 0.000 1.193 155 Y CA 1.841 59.949 58.100 0.014 0.000 1.157 155 Y CB -1.186 37.059 38.460 -0.358 0.000 0.966 155 Y HN -0.197 nan 8.280 nan 0.000 0.511 156 F N -0.970 119.183 119.950 0.338 0.000 2.367 156 F HA -0.065 4.427 4.527 -0.057 0.000 0.298 156 F C 2.500 178.460 175.800 0.267 0.000 1.094 156 F CA 1.443 59.605 58.000 0.270 0.000 1.409 156 F CB -0.759 38.509 39.000 0.447 0.000 1.064 156 F HN 0.111 nan 8.300 nan 0.000 0.528 157 T N -3.775 111.092 114.554 0.523 0.000 3.051 157 T HA -0.149 4.163 4.350 -0.062 0.000 0.255 157 T C 1.909 176.749 174.700 0.233 0.000 1.085 157 T CA 0.003 62.332 62.100 0.382 0.000 1.109 157 T CB -0.795 68.280 68.868 0.346 0.000 0.921 157 T HN 0.479 nan 8.240 nan 0.000 0.488 158 W N 3.051 124.448 121.300 0.163 0.000 2.305 158 W HA -0.114 4.503 4.660 -0.072 0.000 0.308 158 W C -1.645 174.866 176.519 -0.015 0.000 1.226 158 W CA 1.496 58.910 57.345 0.115 0.000 1.253 158 W CB -1.121 28.513 29.460 0.292 0.000 1.146 158 W HN 0.307 nan 8.180 nan 0.000 0.507 159 P HA -0.194 nan 4.420 nan 0.000 0.218 159 P C 1.721 178.884 177.300 -0.228 0.000 1.148 159 P CA 1.488 64.510 63.100 -0.129 0.000 0.822 159 P CB -0.436 31.254 31.700 -0.016 0.000 0.784 160 L N -1.075 119.980 121.223 -0.279 0.000 2.131 160 L HA 0.027 4.330 4.340 -0.062 0.000 0.206 160 L C 2.118 178.675 176.870 -0.522 0.000 1.087 160 L CA 1.455 55.994 54.840 -0.501 0.000 0.767 160 L CB -1.044 40.528 42.059 -0.812 0.000 0.917 160 L HN -0.168 nan 8.230 nan 0.000 0.441 161 I N -0.051 120.214 120.570 -0.508 0.000 2.286 161 I HA -0.255 3.877 4.170 -0.062 0.000 0.248 161 I C 2.466 178.176 176.117 -0.680 0.000 1.115 161 I CA 1.199 62.167 61.300 -0.554 0.000 1.392 161 I CB -0.576 37.100 38.000 -0.539 0.000 1.065 161 I HN 0.347 nan 8.210 nan 0.000 0.418 162 A N 0.544 122.809 122.820 -0.925 0.000 2.066 162 A HA 0.046 4.329 4.320 -0.062 0.000 0.218 162 A C 2.527 179.922 177.584 -0.314 0.000 1.157 162 A CA 1.209 52.811 52.037 -0.726 0.000 0.670 162 A CB -0.550 17.944 19.000 -0.843 0.000 0.804 162 A HN 0.395 nan 8.150 nan 0.000 0.453 163 A N 0.310 122.989 122.820 -0.236 0.000 1.873 163 A HA -0.257 4.026 4.320 -0.062 0.000 0.218 163 A C 1.814 179.392 177.584 -0.010 0.000 1.193 163 A CA 2.223 54.222 52.037 -0.064 0.000 0.629 163 A CB -0.585 18.440 19.000 0.041 0.000 0.826 163 A HN 0.459 nan 8.150 nan 0.000 0.447 164 D N -2.908 117.512 120.400 0.034 0.000 2.339 164 D HA 0.313 4.915 4.640 -0.062 0.000 0.217 164 D C 0.955 177.253 176.300 -0.004 0.000 1.050 164 D CA 1.183 55.196 54.000 0.023 0.000 0.856 164 D CB 0.190 41.038 40.800 0.080 0.000 0.922 164 D HN 0.500 nan 8.370 nan 0.000 0.518 165 G N -1.312 107.474 108.800 -0.024 0.000 3.288 165 G HA2 -0.013 3.910 3.960 -0.062 0.000 0.219 165 G HA3 -0.013 3.910 3.960 -0.062 0.000 0.219 165 G C 0.695 175.622 174.900 0.045 0.000 0.944 165 G CA -0.194 44.923 45.100 0.028 0.000 0.854 165 G HN 0.454 nan 8.290 nan 0.000 0.632 166 G N 0.465 109.200 108.800 -0.109 0.000 2.432 166 G HA2 0.594 4.517 3.960 -0.062 0.000 0.239 166 G HA3 0.594 4.517 3.960 -0.062 0.000 0.239 166 G C -0.205 174.695 174.900 -0.000 0.000 1.291 166 G CA 0.738 45.721 45.100 -0.195 0.000 0.863 166 G HN 1.387 nan 8.290 nan 0.000 0.560 167 Y N -1.656 118.716 120.300 0.119 0.000 2.670 167 Y HA 0.730 5.243 4.550 -0.062 0.000 0.334 167 Y C 0.626 176.680 175.900 0.255 0.000 1.185 167 Y CA -0.785 57.464 58.100 0.247 0.000 1.053 167 Y CB 0.826 39.357 38.460 0.119 0.000 1.298 167 Y HN 0.649 nan 8.280 nan 0.000 0.459 168 A N 1.026 123.923 122.820 0.129 0.000 1.908 168 A HA 0.424 4.707 4.320 -0.062 0.000 0.217 168 A C -0.484 176.740 177.584 -0.600 0.000 1.378 168 A CA 0.810 52.438 52.037 -0.682 0.000 0.613 168 A CB -0.372 17.754 19.000 -1.456 0.000 1.053 168 A HN 0.543 nan 8.150 nan 0.000 0.484 169 F N -0.491 119.522 119.950 0.106 0.000 2.507 169 F HA 0.559 5.046 4.527 -0.066 0.000 0.325 169 F C 0.015 176.065 175.800 0.416 0.000 1.116 169 F CA -1.070 57.078 58.000 0.247 0.000 0.930 169 F CB 1.707 40.747 39.000 0.066 0.000 1.146 169 F HN -0.022 nan 8.300 nan 0.000 0.447 170 K N 2.473 123.182 120.400 0.515 0.000 2.368 170 K HA 0.226 4.509 4.320 -0.062 0.000 0.282 170 K C -1.171 175.628 176.600 0.332 0.000 1.035 170 K CA 0.047 56.470 56.287 0.226 0.000 0.973 170 K CB 0.141 32.688 32.500 0.079 0.000 0.957 170 K HN 0.483 nan 8.250 nan 0.000 0.474 171 F N 4.430 124.424 119.950 0.072 0.000 2.404 171 F HA 0.297 4.795 4.527 -0.049 0.000 0.358 171 F C -0.288 175.456 175.800 -0.093 0.000 1.120 171 F CA 0.057 57.974 58.000 -0.139 0.000 1.144 171 F CB 0.618 39.431 39.000 -0.311 0.000 1.133 171 F HN 0.439 nan 8.300 nan 0.000 0.495 172 E N 3.970 123.927 120.200 -0.405 0.000 2.308 172 E HA 0.183 4.496 4.350 -0.062 0.000 0.275 172 E C -0.597 175.794 176.600 -0.348 0.000 0.890 172 E CA -0.938 55.311 56.400 -0.252 0.000 0.754 172 E CB 1.582 31.219 29.700 -0.104 0.000 1.207 172 E HN 0.686 nan 8.360 nan 0.000 0.426 173 N N 1.260 119.822 118.700 -0.229 0.000 2.714 173 N HA -0.286 4.417 4.740 -0.062 0.000 0.252 173 N C 0.661 175.997 175.510 -0.289 0.000 1.014 173 N CA 0.580 53.514 53.050 -0.194 0.000 0.735 173 N CB -0.762 37.646 38.487 -0.132 0.000 0.924 173 N HN 0.873 nan 8.380 nan 0.000 0.540 174 G N -0.457 108.093 108.800 -0.418 0.000 2.155 174 G HA2 -0.379 3.543 3.960 -0.062 0.000 0.257 174 G HA3 -0.379 3.543 3.960 -0.062 0.000 0.257 174 G C -0.025 174.413 174.900 -0.770 0.000 0.983 174 G CA 1.160 46.005 45.100 -0.426 0.000 0.676 174 G HN 0.872 nan 8.290 nan 0.000 0.528 175 K N -1.867 117.800 120.400 -1.222 0.000 2.555 175 K HA 0.628 4.911 4.320 -0.062 0.000 0.279 175 K C -0.862 175.228 176.600 -0.850 0.000 0.986 175 K CA -1.416 54.336 56.287 -0.892 0.000 0.880 175 K CB 0.994 33.300 32.500 -0.323 0.000 1.474 175 K HN -0.022 nan 8.250 nan 0.000 0.433 176 Y N 1.207 121.415 120.300 -0.154 0.000 2.465 176 Y HA 0.076 4.585 4.550 -0.069 0.000 0.331 176 Y C 0.184 176.058 175.900 -0.044 0.000 1.102 176 Y CA 0.174 58.287 58.100 0.022 0.000 1.358 176 Y CB 0.613 39.133 38.460 0.099 0.000 1.213 176 Y HN 0.588 nan 8.280 nan 0.000 0.525 177 D N 3.417 123.925 120.400 0.181 0.000 2.365 177 D HA 0.066 4.669 4.640 -0.062 0.000 0.237 177 D C 0.916 177.359 176.300 0.238 0.000 1.190 177 D CA -0.167 53.915 54.000 0.136 0.000 0.867 177 D CB 1.058 41.925 40.800 0.111 0.000 1.050 177 D HN 0.436 nan 8.370 nan 0.000 0.491 178 V N 2.406 122.395 119.914 0.124 0.000 3.078 178 V HA -0.010 4.073 4.120 -0.062 0.000 0.265 178 V C 1.306 177.579 176.094 0.297 0.000 1.122 178 V CA 0.922 63.302 62.300 0.134 0.000 1.141 178 V CB -0.405 31.389 31.823 -0.048 0.000 0.735 178 V HN 0.251 nan 8.190 nan 0.000 0.498 179 K N 0.495 121.027 120.400 0.221 0.000 2.358 179 K HA 0.254 4.537 4.320 -0.062 0.000 0.197 179 K C 0.190 176.910 176.600 0.199 0.000 1.025 179 K CA 0.249 56.649 56.287 0.188 0.000 1.104 179 K CB 0.140 32.712 32.500 0.121 0.000 0.855 179 K HN 0.557 nan 8.250 nan 0.000 0.531 180 D N 1.324 121.882 120.400 0.264 0.000 2.477 180 D HA 0.170 4.772 4.640 -0.062 0.000 0.239 180 D C -1.102 175.407 176.300 0.349 0.000 1.102 180 D CA -0.417 53.748 54.000 0.275 0.000 0.901 180 D CB 0.575 41.531 40.800 0.260 0.000 1.026 180 D HN -0.304 nan 8.370 nan 0.000 0.515 181 V N 2.214 122.229 119.914 0.167 0.000 2.628 181 V HA 0.687 4.769 4.120 -0.062 0.000 0.306 181 V C 1.126 177.019 176.094 -0.336 0.000 1.045 181 V CA -0.807 61.453 62.300 -0.068 0.000 0.905 181 V CB 2.100 33.858 31.823 -0.108 0.000 0.997 181 V HN 0.596 nan 8.190 nan 0.000 0.436 182 G N 1.650 109.962 108.800 -0.813 0.000 4.222 182 G HA2 0.316 4.239 3.960 -0.062 0.000 0.301 182 G HA3 0.316 4.239 3.960 -0.062 0.000 0.301 182 G C 0.725 175.360 174.900 -0.442 0.000 1.171 182 G CA 0.524 44.908 45.100 -1.194 0.000 0.937 182 G HN 0.787 nan 8.290 nan 0.000 0.557 183 V N -2.168 117.645 119.914 -0.168 0.000 3.052 183 V HA 0.127 4.210 4.120 -0.062 0.000 0.254 183 V C 1.152 177.231 176.094 -0.025 0.000 1.100 183 V CA 1.357 63.669 62.300 0.021 0.000 1.112 183 V CB 0.408 32.292 31.823 0.102 0.000 0.738 183 V HN 0.299 nan 8.190 nan 0.000 0.469 184 D N 1.039 121.403 120.400 -0.059 0.000 2.593 184 D HA 0.098 4.700 4.640 -0.062 0.000 0.241 184 D C 0.265 176.540 176.300 -0.041 0.000 1.257 184 D CA -0.343 53.635 54.000 -0.036 0.000 0.828 184 D CB -0.747 40.044 40.800 -0.015 0.000 1.049 184 D HN 0.652 nan 8.370 nan 0.000 0.490 185 N N 0.100 118.759 118.700 -0.069 0.000 2.364 185 N HA 0.305 5.007 4.740 -0.062 0.000 0.264 185 N C 1.324 176.821 175.510 -0.021 0.000 1.263 185 N CA -0.003 53.024 53.050 -0.039 0.000 0.959 185 N CB 0.440 38.905 38.487 -0.038 0.000 1.204 185 N HN -0.086 nan 8.380 nan 0.000 0.550 186 A N -0.507 122.313 122.820 -0.001 0.000 1.933 186 A HA 0.020 4.302 4.320 -0.062 0.000 0.218 186 A C 2.021 179.611 177.584 0.009 0.000 1.175 186 A CA 1.816 53.858 52.037 0.007 0.000 0.628 186 A CB -1.640 17.367 19.000 0.013 0.000 0.814 186 A HN 0.804 nan 8.150 nan 0.000 0.444 187 G N -0.478 108.324 108.800 0.003 0.000 2.421 187 G HA2 0.015 3.938 3.960 -0.062 0.000 0.216 187 G HA3 0.015 3.938 3.960 -0.062 0.000 0.216 187 G C 1.780 176.662 174.900 -0.030 0.000 1.171 187 G CA 1.429 46.532 45.100 0.003 0.000 0.775 187 G HN 0.787 nan 8.290 nan 0.000 0.543 188 A N 0.862 123.634 122.820 -0.081 0.000 1.908 188 A HA -0.066 4.216 4.320 -0.062 0.000 0.218 188 A C 2.315 179.849 177.584 -0.083 0.000 1.181 188 A CA 2.141 54.099 52.037 -0.132 0.000 0.627 188 A CB -0.389 18.538 19.000 -0.121 0.000 0.818 188 A HN 0.394 nan 8.150 nan 0.000 0.445 189 K N -0.465 119.914 120.400 -0.035 0.000 2.057 189 K HA 0.019 4.302 4.320 -0.062 0.000 0.206 189 K C 2.324 178.932 176.600 0.013 0.000 1.050 189 K CA 1.003 57.282 56.287 -0.013 0.000 0.935 189 K CB -0.317 32.184 32.500 0.002 0.000 0.715 189 K HN 0.438 nan 8.250 nan 0.000 0.439 190 A N 1.205 124.061 122.820 0.060 0.000 1.908 190 A HA -0.123 4.160 4.320 -0.062 0.000 0.218 190 A C 2.397 180.066 177.584 0.143 0.000 1.181 190 A CA 2.044 54.188 52.037 0.178 0.000 0.627 190 A CB -1.270 17.878 19.000 0.246 0.000 0.818 190 A HN 0.434 nan 8.150 nan 0.000 0.445 191 G N -0.440 108.329 108.800 -0.052 0.000 2.421 191 G HA2 -0.118 3.805 3.960 -0.062 0.000 0.216 191 G HA3 -0.118 3.805 3.960 -0.062 0.000 0.216 191 G C 1.472 176.156 174.900 -0.359 0.000 1.171 191 G CA 1.164 45.963 45.100 -0.501 0.000 0.775 191 G HN 0.459 nan 8.290 nan 0.000 0.543 192 L N 1.028 122.138 121.223 -0.188 0.000 2.093 192 L HA 0.044 4.346 4.340 -0.062 0.000 0.208 192 L C 2.891 179.712 176.870 -0.081 0.000 1.085 192 L CA 2.256 57.024 54.840 -0.120 0.000 0.755 192 L CB -0.902 41.118 42.059 -0.064 0.000 0.904 192 L HN 0.177 nan 8.230 nan 0.000 0.435 193 T N -0.742 113.788 114.554 -0.041 0.000 2.720 193 T HA -0.232 4.080 4.350 -0.062 0.000 0.268 193 T C 1.652 176.344 174.700 -0.013 0.000 1.037 193 T CA 1.856 63.953 62.100 -0.006 0.000 1.144 193 T CB -0.537 68.358 68.868 0.044 0.000 0.864 193 T HN 0.357 nan 8.240 nan 0.000 0.444 194 F N 1.212 121.063 119.950 -0.166 0.000 2.134 194 F HA -0.048 4.444 4.527 -0.058 0.000 0.299 194 F C 2.001 177.689 175.800 -0.187 0.000 1.097 194 F CA 0.814 58.701 58.000 -0.188 0.000 1.264 194 F CB -0.407 38.340 39.000 -0.423 0.000 1.001 194 F HN 0.028 nan 8.300 nan 0.000 0.479 195 L N -0.082 121.063 121.223 -0.131 0.000 1.989 195 L HA -0.216 4.087 4.340 -0.062 0.000 0.211 195 L C 2.154 178.941 176.870 -0.139 0.000 1.071 195 L CA 1.674 56.438 54.840 -0.127 0.000 0.749 195 L CB -0.769 41.233 42.059 -0.095 0.000 0.890 195 L HN 0.105 nan 8.230 nan 0.000 0.431 196 I N 0.010 120.511 120.570 -0.115 0.000 2.264 196 I HA -0.289 3.844 4.170 -0.062 0.000 0.248 196 I C 2.054 178.097 176.117 -0.123 0.000 1.111 196 I CA 1.334 62.577 61.300 -0.095 0.000 1.382 196 I CB -0.764 37.199 38.000 -0.062 0.000 1.060 196 I HN 0.323 nan 8.210 nan 0.000 0.418 197 D N -0.255 120.039 120.400 -0.176 0.000 2.144 197 D HA -0.164 4.439 4.640 -0.062 0.000 0.199 197 D C 2.364 178.526 176.300 -0.232 0.000 0.984 197 D CA 1.175 55.054 54.000 -0.202 0.000 0.834 197 D CB -0.210 40.442 40.800 -0.247 0.000 0.955 197 D HN 0.299 nan 8.370 nan 0.000 0.465 198 M N -0.016 119.398 119.600 -0.310 0.000 2.108 198 M HA -0.140 4.303 4.480 -0.062 0.000 0.261 198 M C 2.223 178.457 176.300 -0.111 0.000 1.066 198 M CA 1.135 56.312 55.300 -0.205 0.000 1.107 198 M CB -0.176 32.335 32.600 -0.149 0.000 1.356 198 M HN 0.017 nan 8.290 nan 0.000 0.406 199 I N -0.083 120.424 120.570 -0.105 0.000 2.202 199 I HA -0.290 3.843 4.170 -0.062 0.000 0.242 199 I C 2.297 178.375 176.117 -0.064 0.000 1.091 199 I CA 1.365 62.619 61.300 -0.077 0.000 1.368 199 I CB -0.437 37.518 38.000 -0.075 0.000 1.058 199 I HN 0.245 nan 8.210 nan 0.000 0.410 200 K N 0.906 121.264 120.400 -0.069 0.000 2.103 200 K HA -0.169 4.113 4.320 -0.062 0.000 0.207 200 K C 1.336 177.907 176.600 -0.048 0.000 1.048 200 K CA 1.741 57.996 56.287 -0.054 0.000 0.930 200 K CB -0.350 32.118 32.500 -0.055 0.000 0.716 200 K HN 0.430 nan 8.250 nan 0.000 0.444 201 N N 0.539 119.203 118.700 -0.060 0.000 2.383 201 N HA 0.007 4.709 4.740 -0.062 0.000 0.192 201 N C -0.673 174.818 175.510 -0.032 0.000 1.141 201 N CA -0.002 53.020 53.050 -0.045 0.000 0.851 201 N CB 0.420 38.874 38.487 -0.055 0.000 0.976 201 N HN 0.003 nan 8.380 nan 0.000 0.465 202 K N -0.791 119.589 120.400 -0.034 0.000 3.281 202 K HA -0.232 4.050 4.320 -0.062 0.000 0.295 202 K C -0.335 176.256 176.600 -0.014 0.000 1.233 202 K CA 0.636 56.909 56.287 -0.023 0.000 0.866 202 K CB -2.388 30.102 32.500 -0.016 0.000 1.265 202 K HN 0.526 nan 8.250 nan 0.000 0.482 203 N N -0.232 118.458 118.700 -0.015 0.000 2.354 203 N HA 0.043 4.746 4.740 -0.062 0.000 0.179 203 N C 0.704 176.220 175.510 0.010 0.000 1.021 203 N CA 0.870 53.926 53.050 0.010 0.000 0.887 203 N CB 0.146 38.647 38.487 0.024 0.000 0.974 203 N HN 0.255 nan 8.380 nan 0.000 0.437 204 M N -1.126 118.461 119.600 -0.021 0.000 2.664 204 M HA 0.284 4.727 4.480 -0.062 0.000 0.279 204 M C -1.228 175.034 176.300 -0.063 0.000 1.275 204 M CA -0.696 54.575 55.300 -0.049 0.000 0.829 204 M CB 2.497 35.044 32.600 -0.087 0.000 1.727 204 M HN -0.264 nan 8.290 nan 0.000 0.459 205 S N -0.134 115.519 115.700 -0.077 0.000 2.482 205 S HA 0.656 5.089 4.470 -0.062 0.000 0.303 205 S C 0.594 175.143 174.600 -0.084 0.000 1.091 205 S CA -0.122 58.038 58.200 -0.066 0.000 1.057 205 S CB 1.731 64.901 63.200 -0.049 0.000 1.031 205 S HN 0.751 nan 8.310 nan 0.000 0.485 206 A N 3.126 125.906 122.820 -0.067 0.000 2.076 206 A HA -0.098 4.184 4.320 -0.062 0.000 0.220 206 A C 1.461 179.011 177.584 -0.058 0.000 1.160 206 A CA 1.971 53.970 52.037 -0.064 0.000 0.653 206 A CB -0.593 18.381 19.000 -0.043 0.000 0.801 206 A HN 0.927 nan 8.150 nan 0.000 0.455 207 D N -1.236 119.134 120.400 -0.050 0.000 2.340 207 D HA 0.021 4.624 4.640 -0.062 0.000 0.220 207 D C 0.102 176.373 176.300 -0.048 0.000 1.039 207 D CA 0.387 54.364 54.000 -0.039 0.000 0.866 207 D CB -1.079 39.705 40.800 -0.025 0.000 0.913 207 D HN 0.139 nan 8.370 nan 0.000 0.523 208 T N 2.159 116.667 114.554 -0.076 0.000 2.853 208 T HA 0.262 4.574 4.350 -0.062 0.000 0.298 208 T C -0.020 174.625 174.700 -0.092 0.000 0.978 208 T CA -0.018 62.028 62.100 -0.091 0.000 1.152 208 T CB 0.834 69.620 68.868 -0.137 0.000 0.914 208 T HN 0.379 nan 8.240 nan 0.000 0.539 209 D N 1.345 121.708 120.400 -0.062 0.000 2.689 209 D HA 0.162 4.765 4.640 -0.062 0.000 0.255 209 D C 0.990 177.263 176.300 -0.044 0.000 1.113 209 D CA -0.974 53.002 54.000 -0.040 0.000 1.115 209 D CB 0.072 40.877 40.800 0.009 0.000 1.334 209 D HN 0.329 nan 8.370 nan 0.000 0.621 210 Y N 0.477 120.705 120.300 -0.120 0.000 2.128 210 Y HA -0.197 4.315 4.550 -0.064 0.000 0.284 210 Y C 2.480 178.360 175.900 -0.034 0.000 1.154 210 Y CA 2.563 60.595 58.100 -0.114 0.000 1.149 210 Y CB -0.331 38.088 38.460 -0.068 0.000 0.976 210 Y HN 0.314 nan 8.280 nan 0.000 0.505 211 S N 0.286 116.105 115.700 0.198 0.000 2.368 211 S HA -0.186 4.247 4.470 -0.062 0.000 0.225 211 S C 2.040 176.663 174.600 0.038 0.000 1.030 211 S CA 1.655 59.938 58.200 0.138 0.000 0.999 211 S CB -0.503 62.768 63.200 0.118 0.000 0.844 211 S HN 0.456 nan 8.310 nan 0.000 0.459 212 I N 1.590 122.166 120.570 0.010 0.000 2.179 212 I HA -0.226 3.907 4.170 -0.062 0.000 0.242 212 I C 2.686 178.789 176.117 -0.022 0.000 1.088 212 I CA 1.189 62.485 61.300 -0.007 0.000 1.357 212 I CB -0.481 37.509 38.000 -0.017 0.000 1.051 212 I HN 0.264 nan 8.210 nan 0.000 0.409 213 A N 0.172 122.952 122.820 -0.066 0.000 1.902 213 A HA -0.272 4.011 4.320 -0.062 0.000 0.217 213 A C 2.325 179.883 177.584 -0.044 0.000 1.181 213 A CA 1.984 53.982 52.037 -0.065 0.000 0.623 213 A CB -0.681 18.242 19.000 -0.129 0.000 0.818 213 A HN 0.509 nan 8.150 nan 0.000 0.443 214 E N -0.129 119.996 120.200 -0.125 0.000 2.051 214 E HA -0.132 4.181 4.350 -0.062 0.000 0.192 214 E C 2.155 178.778 176.600 0.038 0.000 0.991 214 E CA 1.097 57.453 56.400 -0.074 0.000 0.799 214 E CB -0.278 29.352 29.700 -0.118 0.000 0.748 214 E HN 0.516 nan 8.360 nan 0.000 0.449 215 A N 1.219 124.057 122.820 0.029 0.000 1.902 215 A HA -0.125 4.157 4.320 -0.062 0.000 0.217 215 A C 2.398 180.002 177.584 0.033 0.000 1.181 215 A CA 1.965 54.023 52.037 0.035 0.000 0.623 215 A CB -0.819 18.198 19.000 0.028 0.000 0.818 215 A HN 0.432 nan 8.150 nan 0.000 0.443 216 A N -1.427 121.418 122.820 0.041 0.000 1.898 216 A HA -0.005 4.278 4.320 -0.062 0.000 0.216 216 A C 2.071 179.691 177.584 0.061 0.000 1.181 216 A CA 1.563 53.625 52.037 0.042 0.000 0.620 216 A CB -0.687 18.341 19.000 0.047 0.000 0.819 216 A HN 0.631 nan 8.150 nan 0.000 0.442 217 F N 1.260 121.195 119.950 -0.025 0.000 2.113 217 F HA -0.136 4.356 4.527 -0.059 0.000 0.297 217 F C 1.964 177.748 175.800 -0.027 0.000 1.103 217 F CA 2.041 60.027 58.000 -0.023 0.000 1.248 217 F CB -0.379 38.600 39.000 -0.035 0.000 0.999 217 F HN 0.300 nan 8.300 nan 0.000 0.475 218 N N -0.298 118.424 118.700 0.037 0.000 2.459 218 N HA -0.101 4.601 4.740 -0.062 0.000 0.181 218 N C 1.128 176.583 175.510 -0.092 0.000 1.046 218 N CA 0.473 53.503 53.050 -0.034 0.000 0.904 218 N CB -0.046 38.470 38.487 0.049 0.000 0.964 218 N HN 0.327 nan 8.380 nan 0.000 0.444 219 K N 0.043 120.394 120.400 -0.082 0.000 2.374 219 K HA 0.111 4.394 4.320 -0.062 0.000 0.196 219 K C 0.734 177.269 176.600 -0.109 0.000 1.023 219 K CA 0.127 56.370 56.287 -0.073 0.000 1.103 219 K CB 0.809 33.288 32.500 -0.035 0.000 0.848 219 K HN 0.158 nan 8.250 nan 0.000 0.528 220 G N 2.123 110.808 108.800 -0.192 0.000 2.137 220 G HA2 -0.280 3.642 3.960 -0.062 0.000 0.237 220 G HA3 -0.280 3.642 3.960 -0.062 0.000 0.237 220 G C 0.426 175.253 174.900 -0.121 0.000 1.002 220 G CA 0.421 45.398 45.100 -0.204 0.000 0.702 220 G HN 0.443 nan 8.290 nan 0.000 0.515 221 E N -0.981 119.169 120.200 -0.084 0.000 2.190 221 E HA 0.116 4.429 4.350 -0.062 0.000 0.191 221 E C 1.167 177.766 176.600 -0.001 0.000 0.978 221 E CA 1.010 57.391 56.400 -0.031 0.000 0.839 221 E CB 0.396 30.089 29.700 -0.012 0.000 0.787 221 E HN 0.342 nan 8.360 nan 0.000 0.473 222 T N -1.282 113.284 114.554 0.020 0.000 2.887 222 T HA 0.480 4.793 4.350 -0.062 0.000 0.288 222 T C 0.359 175.137 174.700 0.130 0.000 1.021 222 T CA -0.213 61.943 62.100 0.094 0.000 1.000 222 T CB 1.723 70.682 68.868 0.150 0.000 1.034 222 T HN 0.007 nan 8.240 nan 0.000 0.467 223 A N 4.078 126.996 122.820 0.164 0.000 2.067 223 A HA 0.428 4.710 4.320 -0.062 0.000 0.217 223 A C 0.759 178.602 177.584 0.432 0.000 1.156 223 A CA 0.713 52.869 52.037 0.199 0.000 0.683 223 A CB -0.188 18.898 19.000 0.143 0.000 0.808 223 A HN 0.748 nan 8.150 nan 0.000 0.455 224 M N -2.264 117.595 119.600 0.431 0.000 2.569 224 M HA 0.457 4.899 4.480 -0.062 0.000 0.279 224 M C -0.704 175.663 176.300 0.112 0.000 1.253 224 M CA -0.279 55.197 55.300 0.295 0.000 0.867 224 M CB 2.421 35.104 32.600 0.138 0.000 1.727 224 M HN 0.041 nan 8.290 nan 0.000 0.467 225 T N 0.800 115.214 114.554 -0.233 0.000 2.787 225 T HA 0.804 5.116 4.350 -0.062 0.000 0.297 225 T C -1.985 172.615 174.700 -0.166 0.000 1.221 225 T CA -0.537 61.455 62.100 -0.181 0.000 1.006 225 T CB 1.575 70.227 68.868 -0.360 0.000 1.328 225 T HN 0.586 nan 8.240 nan 0.000 0.509 226 I N 3.387 123.927 120.570 -0.050 0.000 2.418 226 I HA 0.547 4.680 4.170 -0.062 0.000 0.287 226 I C -0.276 175.914 176.117 0.122 0.000 1.008 226 I CA -0.698 60.566 61.300 -0.061 0.000 1.104 226 I CB 1.657 39.499 38.000 -0.264 0.000 1.264 226 I HN 0.488 nan 8.210 nan 0.000 0.438 227 N N 2.924 121.648 118.700 0.041 0.000 3.116 227 N HA 0.541 5.244 4.740 -0.062 0.000 0.244 227 N C -0.925 174.434 175.510 -0.251 0.000 1.485 227 N CA -0.367 52.723 53.050 0.065 0.000 0.884 227 N CB 2.481 40.941 38.487 -0.044 0.000 1.415 227 N HN 0.642 nan 8.380 nan 0.000 0.524 228 G N -0.013 108.287 108.800 -0.834 0.000 2.601 228 G HA2 0.480 4.402 3.960 -0.062 0.000 0.317 228 G HA3 0.480 4.402 3.960 -0.062 0.000 0.317 228 G C -1.935 171.894 174.900 -1.784 0.000 1.246 228 G CA -1.105 43.117 45.100 -1.463 0.000 1.012 228 G HN 0.316 nan 8.290 nan 0.000 0.494 229 P HA -0.112 nan 4.420 nan 0.000 0.218 229 P C 1.401 177.865 177.300 -1.393 0.000 1.148 229 P CA 1.643 63.426 63.100 -2.195 0.000 0.822 229 P CB -0.018 30.875 31.700 -1.345 0.000 0.784 230 W N -0.069 120.919 121.300 -0.519 0.000 2.364 230 W HA 0.003 4.624 4.660 -0.065 0.000 0.281 230 W C 1.890 178.307 176.519 -0.171 0.000 1.219 230 W CA 0.932 58.114 57.345 -0.272 0.000 1.220 230 W CB -1.912 27.445 29.460 -0.173 0.000 1.127 230 W HN -0.138 nan 8.180 nan 0.000 0.556 231 A N 0.211 122.679 122.820 -0.586 0.000 2.119 231 A HA -0.010 4.273 4.320 -0.062 0.000 0.216 231 A C 1.606 179.157 177.584 -0.055 0.000 1.152 231 A CA 0.951 52.884 52.037 -0.174 0.000 0.708 231 A CB -1.175 17.698 19.000 -0.212 0.000 0.805 231 A HN 0.437 nan 8.150 nan 0.000 0.460 232 W N 1.148 122.353 121.300 -0.157 0.000 2.374 232 W HA -0.136 4.481 4.660 -0.071 0.000 0.288 232 W C 2.641 179.124 176.519 -0.059 0.000 1.218 232 W CA 1.177 58.429 57.345 -0.154 0.000 1.245 232 W CB -1.465 27.990 29.460 -0.009 0.000 1.126 232 W HN 0.551 nan 8.180 nan 0.000 0.545 233 S N 0.256 116.076 115.700 0.200 0.000 2.406 233 S HA -0.148 4.284 4.470 -0.062 0.000 0.228 233 S C 1.598 176.261 174.600 0.104 0.000 1.020 233 S CA 1.175 59.468 58.200 0.156 0.000 0.965 233 S CB -0.670 62.600 63.200 0.117 0.000 0.798 233 S HN 0.111 nan 8.310 nan 0.000 0.488 234 N N 2.263 121.013 118.700 0.083 0.000 2.166 234 N HA 0.087 4.790 4.740 -0.062 0.000 0.186 234 N C 1.661 177.202 175.510 0.051 0.000 1.019 234 N CA 1.446 54.536 53.050 0.068 0.000 0.856 234 N CB -0.539 37.997 38.487 0.080 0.000 0.993 234 N HN 0.556 nan 8.380 nan 0.000 0.426 235 I N 0.575 121.149 120.570 0.007 0.000 2.315 235 I HA -0.179 3.953 4.170 -0.062 0.000 0.248 235 I C 1.447 177.616 176.117 0.087 0.000 1.117 235 I CA 0.875 62.143 61.300 -0.054 0.000 1.404 235 I CB -0.307 37.425 38.000 -0.447 0.000 1.071 235 I HN -0.071 nan 8.210 nan 0.000 0.419 236 D N 1.806 122.308 120.400 0.171 0.000 2.116 236 D HA -0.188 4.415 4.640 -0.062 0.000 0.193 236 D C 2.127 178.503 176.300 0.128 0.000 0.998 236 D CA 1.444 55.580 54.000 0.226 0.000 0.836 236 D CB -0.192 40.727 40.800 0.198 0.000 0.951 236 D HN 0.334 nan 8.370 nan 0.000 0.449 237 K N 0.662 121.116 120.400 0.091 0.000 2.283 237 K HA -0.015 4.268 4.320 -0.062 0.000 0.202 237 K C 1.254 177.882 176.600 0.047 0.000 1.048 237 K CA 0.244 56.567 56.287 0.060 0.000 0.948 237 K CB 0.052 32.582 32.500 0.050 0.000 0.742 237 K HN 0.141 nan 8.250 nan 0.000 0.458 238 S N 0.578 116.308 115.700 0.050 0.000 2.655 238 S HA 0.128 4.561 4.470 -0.062 0.000 0.265 238 S C 0.734 175.346 174.600 0.020 0.000 1.240 238 S CA -0.585 57.630 58.200 0.025 0.000 0.986 238 S CB 1.189 64.395 63.200 0.011 0.000 0.985 238 S HN 0.022 nan 8.310 nan 0.000 0.562 239 K N -0.219 120.177 120.400 -0.007 0.000 2.487 239 K HA 0.182 4.465 4.320 -0.062 0.000 0.192 239 K C -0.345 176.239 176.600 -0.026 0.000 1.027 239 K CA 0.061 56.339 56.287 -0.015 0.000 1.054 239 K CB -0.116 32.368 32.500 -0.027 0.000 0.824 239 K HN 0.357 nan 8.250 nan 0.000 0.510 240 V N 2.734 122.629 119.914 -0.031 0.000 2.488 240 V HA 0.000 4.083 4.120 -0.062 0.000 0.277 240 V C 0.132 176.256 176.094 0.050 0.000 1.046 240 V CA -0.701 61.565 62.300 -0.056 0.000 0.986 240 V CB 0.828 32.532 31.823 -0.199 0.000 0.989 240 V HN 0.208 nan 8.190 nan 0.000 0.475 241 N N 5.084 123.777 118.700 -0.012 0.000 2.415 241 N HA 0.219 4.921 4.740 -0.062 0.000 0.246 241 N C -0.884 174.592 175.510 -0.057 0.000 1.078 241 N CA -0.289 52.731 53.050 -0.049 0.000 0.942 241 N CB 0.283 38.719 38.487 -0.087 0.000 1.140 241 N HN 0.623 nan 8.380 nan 0.000 0.501 242 Y N 0.691 120.901 120.300 -0.150 0.000 2.509 242 Y HA 0.863 5.374 4.550 -0.065 0.000 0.341 242 Y C 0.262 175.931 175.900 -0.386 0.000 1.038 242 Y CA -1.413 56.568 58.100 -0.198 0.000 1.089 242 Y CB 0.904 39.392 38.460 0.046 0.000 1.241 242 Y HN 0.323 nan 8.280 nan 0.000 0.468 243 G N 1.049 109.441 108.800 -0.680 0.000 2.473 243 G HA2 0.604 4.527 3.960 -0.062 0.000 0.321 243 G HA3 0.604 4.527 3.960 -0.062 0.000 0.321 243 G C -1.929 172.832 174.900 -0.232 0.000 1.200 243 G CA -1.164 43.553 45.100 -0.639 0.000 0.963 243 G HN 0.680 nan 8.290 nan 0.000 0.483 244 V N 0.194 120.057 119.914 -0.085 0.000 2.487 244 V HA 0.786 4.868 4.120 -0.062 0.000 0.298 244 V C 0.215 176.355 176.094 0.076 0.000 1.028 244 V CA -0.448 61.856 62.300 0.007 0.000 0.860 244 V CB 1.373 33.099 31.823 -0.161 0.000 0.991 244 V HN 0.953 nan 8.190 nan 0.000 0.427 245 T N 3.501 118.118 114.554 0.106 0.000 2.754 245 T HA 0.549 4.861 4.350 -0.062 0.000 0.296 245 T C -1.245 173.453 174.700 -0.003 0.000 1.205 245 T CA -0.569 61.562 62.100 0.052 0.000 1.009 245 T CB 1.396 70.290 68.868 0.044 0.000 1.368 245 T HN 0.408 nan 8.240 nan 0.000 0.509 246 L N 2.542 123.745 121.223 -0.034 0.000 2.559 246 L HA 0.286 4.588 4.340 -0.062 0.000 0.282 246 L C 0.048 176.868 176.870 -0.084 0.000 1.232 246 L CA 0.550 55.361 54.840 -0.049 0.000 0.885 246 L CB -0.442 41.584 42.059 -0.054 0.000 1.131 246 L HN 0.564 nan 8.230 nan 0.000 0.498 247 L N 6.498 127.678 121.223 -0.072 0.000 2.483 247 L HA 0.131 4.433 4.340 -0.062 0.000 0.275 247 L C -1.793 174.986 176.870 -0.152 0.000 1.220 247 L CA -1.394 53.377 54.840 -0.116 0.000 0.833 247 L CB -0.169 41.871 42.059 -0.032 0.000 1.102 247 L HN 0.599 nan 8.230 nan 0.000 0.490 248 P HA 0.090 nan 4.420 nan 0.000 0.272 248 P C -0.673 176.615 177.300 -0.020 0.000 1.230 248 P CA -0.497 62.409 63.100 -0.323 0.000 0.788 248 P CB 0.452 31.686 31.700 -0.776 0.000 0.949 249 T N -1.228 113.352 114.554 0.043 0.000 2.882 249 T HA 0.524 4.837 4.350 -0.062 0.000 0.287 249 T C -0.726 174.165 174.700 0.318 0.000 1.014 249 T CA -0.310 61.873 62.100 0.139 0.000 1.049 249 T CB 0.190 69.078 68.868 0.034 0.000 1.001 249 T HN 0.224 nan 8.240 nan 0.000 0.525 250 F N 1.279 121.260 119.950 0.052 0.000 2.539 250 F HA 0.482 4.968 4.527 -0.067 0.000 0.318 250 F C 0.390 176.126 175.800 -0.106 0.000 1.135 250 F CA -1.394 56.558 58.000 -0.080 0.000 0.915 250 F CB 1.431 40.287 39.000 -0.241 0.000 1.176 250 F HN 0.881 nan 8.300 nan 0.000 0.440 251 K N 4.402 124.306 120.400 -0.825 0.000 3.012 251 K HA -0.203 4.080 4.320 -0.062 0.000 0.259 251 K C 0.921 177.350 176.600 -0.284 0.000 0.989 251 K CA 0.944 56.868 56.287 -0.605 0.000 0.728 251 K CB -1.676 30.362 32.500 -0.769 0.000 1.260 251 K HN 1.448 nan 8.250 nan 0.000 0.480 252 G N -0.410 108.285 108.800 -0.175 0.000 2.179 252 G HA2 -0.357 3.565 3.960 -0.062 0.000 0.260 252 G HA3 -0.357 3.565 3.960 -0.062 0.000 0.260 252 G C -0.068 174.792 174.900 -0.067 0.000 0.977 252 G CA 0.894 45.935 45.100 -0.098 0.000 0.641 252 G HN 0.367 nan 8.290 nan 0.000 0.533 253 K N 1.308 121.671 120.400 -0.063 0.000 2.156 253 K HA 0.536 4.818 4.320 -0.062 0.000 0.254 253 K C -2.423 174.186 176.600 0.015 0.000 0.950 253 K CA -2.079 54.191 56.287 -0.028 0.000 0.849 253 K CB 2.276 34.754 32.500 -0.036 0.000 1.100 253 K HN 0.022 nan 8.250 nan 0.000 0.434 254 P HA 0.019 nan 4.420 nan 0.000 0.271 254 P C -0.628 176.699 177.300 0.046 0.000 1.218 254 P CA -0.211 62.904 63.100 0.026 0.000 0.780 254 P CB 0.794 32.497 31.700 0.005 0.000 0.901 255 S N 1.749 117.499 115.700 0.084 0.000 2.572 255 S HA 0.105 4.537 4.470 -0.062 0.000 0.279 255 S C 0.405 175.013 174.600 0.013 0.000 1.341 255 S CA -0.091 58.155 58.200 0.076 0.000 1.043 255 S CB -0.028 63.278 63.200 0.178 0.000 0.887 255 S HN 0.308 nan 8.310 nan 0.000 0.516 256 K N 2.931 123.307 120.400 -0.041 0.000 2.624 256 K HA 0.278 4.560 4.320 -0.062 0.000 0.200 256 K C -2.732 173.867 176.600 -0.002 0.000 1.036 256 K CA -1.690 54.576 56.287 -0.035 0.000 1.029 256 K CB 1.300 33.755 32.500 -0.076 0.000 1.317 256 K HN 0.384 nan 8.250 nan 0.000 0.555 257 P HA 0.035 nan 4.420 nan 0.000 0.271 257 P C -0.523 176.933 177.300 0.260 0.000 1.216 257 P CA -0.332 62.829 63.100 0.101 0.000 0.776 257 P CB 0.516 32.233 31.700 0.028 0.000 0.881 258 F N 2.114 122.234 119.950 0.284 0.000 2.467 258 F HA 0.080 4.565 4.527 -0.070 0.000 0.362 258 F C 0.514 176.478 175.800 0.274 0.000 1.090 258 F CA -0.563 57.621 58.000 0.307 0.000 1.202 258 F CB 0.341 39.563 39.000 0.369 0.000 1.113 258 F HN -0.012 nan 8.300 nan 0.000 0.541 259 V N 4.663 124.879 119.914 0.503 0.000 2.432 259 V HA 0.533 4.615 4.120 -0.062 0.000 0.275 259 V C 0.585 176.906 176.094 0.378 0.000 1.043 259 V CA -0.627 61.892 62.300 0.365 0.000 0.925 259 V CB 0.926 32.919 31.823 0.282 0.000 0.985 259 V HN 0.857 nan 8.190 nan 0.000 0.466 260 G N 3.363 112.361 108.800 0.331 0.000 2.388 260 G HA2 0.571 4.494 3.960 -0.062 0.000 0.330 260 G HA3 0.571 4.494 3.960 -0.062 0.000 0.330 260 G C -0.972 174.066 174.900 0.230 0.000 1.142 260 G CA -0.462 44.799 45.100 0.268 0.000 0.908 260 G HN 0.539 nan 8.290 nan 0.000 0.473 261 V N 3.519 123.614 119.914 0.302 0.000 2.311 261 V HA 0.179 4.262 4.120 -0.062 0.000 0.275 261 V C 0.227 176.330 176.094 0.015 0.000 1.022 261 V CA -0.773 61.566 62.300 0.064 0.000 0.830 261 V CB 0.973 32.704 31.823 -0.154 0.000 1.012 261 V HN 0.707 nan 8.190 nan 0.000 0.452 262 L N 5.947 127.159 121.223 -0.018 0.000 2.584 262 L HA 0.273 4.575 4.340 -0.062 0.000 0.272 262 L C 0.332 177.201 176.870 -0.002 0.000 1.195 262 L CA 1.363 56.182 54.840 -0.035 0.000 0.920 262 L CB 0.336 42.410 42.059 0.023 0.000 1.173 262 L HN 0.719 nan 8.230 nan 0.000 0.489 263 S N 3.345 119.021 115.700 -0.041 0.000 2.569 263 S HA 0.883 5.316 4.470 -0.062 0.000 0.280 263 S C -0.831 173.780 174.600 0.019 0.000 1.111 263 S CA -0.347 57.850 58.200 -0.005 0.000 0.887 263 S CB 1.861 65.041 63.200 -0.034 0.000 1.095 263 S HN 0.912 nan 8.310 nan 0.000 0.476 264 A N 1.407 124.183 122.820 -0.073 0.000 2.285 264 A HA 0.767 5.050 4.320 -0.062 0.000 0.310 264 A C 0.231 177.799 177.584 -0.027 0.000 1.266 264 A CA -0.576 51.203 52.037 -0.431 0.000 0.832 264 A CB 0.311 18.819 19.000 -0.820 0.000 1.163 264 A HN 0.894 nan 8.150 nan 0.000 0.499 265 G N 1.273 110.007 108.800 -0.110 0.000 2.389 265 G HA2 0.577 4.500 3.960 -0.062 0.000 0.328 265 G HA3 0.577 4.500 3.960 -0.062 0.000 0.328 265 G C -0.527 174.253 174.900 -0.200 0.000 1.133 265 G CA -0.613 44.331 45.100 -0.259 0.000 0.891 265 G HN 0.678 nan 8.290 nan 0.000 0.485 266 I N 1.784 122.290 120.570 -0.107 0.000 2.321 266 I HA 0.116 4.248 4.170 -0.062 0.000 0.291 266 I C 0.155 176.233 176.117 -0.064 0.000 0.998 266 I CA -0.958 60.304 61.300 -0.063 0.000 1.227 266 I CB 1.444 39.448 38.000 0.008 0.000 1.368 266 I HN 0.339 nan 8.210 nan 0.000 0.466 267 N N 4.640 123.313 118.700 -0.044 0.000 2.411 267 N HA -0.017 4.685 4.740 -0.062 0.000 0.261 267 N C 0.918 176.409 175.510 -0.033 0.000 1.248 267 N CA 0.365 53.420 53.050 0.009 0.000 0.885 267 N CB 1.393 39.870 38.487 -0.018 0.000 1.062 267 N HN 0.796 nan 8.380 nan 0.000 0.471 268 A N 3.908 126.707 122.820 -0.034 0.000 2.070 268 A HA -0.066 4.217 4.320 -0.062 0.000 0.220 268 A C 1.785 179.335 177.584 -0.057 0.000 1.159 268 A CA 1.751 53.764 52.037 -0.041 0.000 0.656 268 A CB -0.407 18.570 19.000 -0.039 0.000 0.800 268 A HN 0.751 nan 8.150 nan 0.000 0.453 269 A N -0.697 122.073 122.820 -0.084 0.000 2.251 269 A HA 0.355 4.637 4.320 -0.062 0.000 0.209 269 A C 1.287 178.823 177.584 -0.079 0.000 1.187 269 A CA 0.642 52.625 52.037 -0.089 0.000 0.823 269 A CB -0.469 18.456 19.000 -0.124 0.000 0.846 269 A HN 0.435 nan 8.150 nan 0.000 0.486 270 S N 1.420 117.078 115.700 -0.070 0.000 2.516 270 S HA 0.267 4.699 4.470 -0.062 0.000 0.282 270 S C -1.375 173.198 174.600 -0.046 0.000 1.286 270 S CA -0.959 57.202 58.200 -0.065 0.000 1.066 270 S CB 0.716 63.879 63.200 -0.061 0.000 0.884 270 S HN 0.313 nan 8.310 nan 0.000 0.491 271 P HA 0.157 nan 4.420 nan 0.000 0.255 271 P C -0.384 176.905 177.300 -0.019 0.000 1.301 271 P CA 0.137 63.219 63.100 -0.029 0.000 0.817 271 P CB -0.055 31.627 31.700 -0.030 0.000 1.259 272 N N 0.225 118.911 118.700 -0.022 0.000 2.416 272 N HA 0.119 4.821 4.740 -0.062 0.000 0.267 272 N C 0.970 176.478 175.510 -0.004 0.000 1.294 272 N CA -0.244 52.800 53.050 -0.011 0.000 0.891 272 N CB 0.560 39.033 38.487 -0.023 0.000 1.238 272 N HN 0.175 nan 8.380 nan 0.000 0.508 273 K N 0.953 121.353 120.400 -0.000 0.000 2.103 273 K HA -0.141 4.141 4.320 -0.062 0.000 0.207 273 K C 1.118 177.736 176.600 0.030 0.000 1.048 273 K CA 1.363 57.657 56.287 0.012 0.000 0.930 273 K CB 0.260 32.767 32.500 0.011 0.000 0.716 273 K HN 0.131 nan 8.250 nan 0.000 0.444 274 E N 1.079 121.299 120.200 0.035 0.000 2.072 274 E HA -0.120 4.192 4.350 -0.062 0.000 0.191 274 E C 1.945 178.593 176.600 0.080 0.000 0.985 274 E CA 0.853 57.284 56.400 0.052 0.000 0.801 274 E CB -0.178 29.551 29.700 0.048 0.000 0.750 274 E HN 0.172 nan 8.360 nan 0.000 0.452 275 L N 0.331 121.607 121.223 0.089 0.000 2.046 275 L HA -0.176 4.126 4.340 -0.062 0.000 0.208 275 L C 2.409 179.313 176.870 0.056 0.000 1.077 275 L CA 1.099 56.032 54.840 0.155 0.000 0.747 275 L CB -0.503 41.645 42.059 0.148 0.000 0.896 275 L HN 0.181 nan 8.230 nan 0.000 0.432 276 A N 0.151 122.971 122.820 -0.001 0.000 1.902 276 A HA -0.274 4.009 4.320 -0.062 0.000 0.217 276 A C 2.391 179.970 177.584 -0.008 0.000 1.181 276 A CA 2.095 54.115 52.037 -0.027 0.000 0.623 276 A CB -0.476 18.512 19.000 -0.019 0.000 0.818 276 A HN 0.357 nan 8.150 nan 0.000 0.443 277 K N -0.379 120.026 120.400 0.008 0.000 2.026 277 K HA -0.241 4.042 4.320 -0.062 0.000 0.208 277 K C 2.040 178.597 176.600 -0.072 0.000 1.048 277 K CA 1.871 58.133 56.287 -0.042 0.000 0.929 277 K CB -0.166 32.355 32.500 0.036 0.000 0.713 277 K HN 0.397 nan 8.250 nan 0.000 0.439 278 E N 0.295 120.532 120.200 0.062 0.000 2.051 278 E HA -0.212 4.101 4.350 -0.062 0.000 0.192 278 E C 1.738 178.485 176.600 0.244 0.000 0.991 278 E CA 1.537 58.051 56.400 0.190 0.000 0.799 278 E CB -0.451 29.453 29.700 0.340 0.000 0.748 278 E HN 0.394 nan 8.360 nan 0.000 0.449 279 F N 0.490 120.367 119.950 -0.121 0.000 2.075 279 F HA -0.115 4.374 4.527 -0.062 0.000 0.297 279 F C 1.868 177.601 175.800 -0.113 0.000 1.113 279 F CA 1.614 59.395 58.000 -0.365 0.000 1.218 279 F CB -0.282 38.185 39.000 -0.889 0.000 0.984 279 F HN 0.054 nan 8.300 nan 0.000 0.472 280 L N -0.074 121.032 121.223 -0.196 0.000 2.027 280 L HA -0.168 4.135 4.340 -0.062 0.000 0.206 280 L C 2.448 179.077 176.870 -0.401 0.000 1.074 280 L CA 1.668 56.289 54.840 -0.364 0.000 0.745 280 L CB -0.739 41.011 42.059 -0.515 0.000 0.898 280 L HN 0.182 nan 8.230 nan 0.000 0.433 281 E N -0.108 119.822 120.200 -0.452 0.000 2.072 281 E HA -0.118 4.195 4.350 -0.062 0.000 0.190 281 E C 1.361 177.951 176.600 -0.017 0.000 0.982 281 E CA 0.899 57.063 56.400 -0.393 0.000 0.803 281 E CB 0.037 29.324 29.700 -0.689 0.000 0.755 281 E HN 0.465 nan 8.360 nan 0.000 0.453 282 N N -1.032 117.659 118.700 -0.015 0.000 2.220 282 N HA 0.045 4.748 4.740 -0.062 0.000 0.195 282 N C 0.585 175.953 175.510 -0.237 0.000 1.123 282 N CA 0.456 53.489 53.050 -0.027 0.000 0.874 282 N CB 0.485 38.995 38.487 0.039 0.000 0.995 282 N HN 0.181 nan 8.380 nan 0.000 0.498 283 Y N -0.363 119.835 120.300 -0.169 0.000 2.697 283 Y HA 0.216 4.728 4.550 -0.063 0.000 0.268 283 Y C 1.792 177.488 175.900 -0.340 0.000 1.092 283 Y CA -0.209 57.747 58.100 -0.240 0.000 1.304 283 Y CB -0.323 37.968 38.460 -0.281 0.000 1.446 283 Y HN -0.142 nan 8.280 nan 0.000 0.491 284 L N 0.208 121.203 121.223 -0.379 0.000 2.023 284 L HA 0.065 4.368 4.340 -0.062 0.000 0.205 284 L C 0.820 177.610 176.870 -0.133 0.000 1.073 284 L CA 1.787 56.453 54.840 -0.289 0.000 0.745 284 L CB -0.580 41.301 42.059 -0.296 0.000 0.900 284 L HN 0.133 nan 8.230 nan 0.000 0.435 285 L N 1.300 122.484 121.223 -0.064 0.000 2.672 285 L HA 0.186 4.489 4.340 -0.062 0.000 0.238 285 L C -0.192 176.680 176.870 0.003 0.000 1.392 285 L CA -0.119 54.737 54.840 0.026 0.000 1.238 285 L CB -1.161 41.024 42.059 0.210 0.000 1.548 285 L HN 0.394 nan 8.230 nan 0.000 0.423 286 T N -6.352 108.152 114.554 -0.083 0.000 2.906 286 T HA 0.281 4.594 4.350 -0.062 0.000 0.295 286 T C 0.611 175.202 174.700 -0.181 0.000 1.075 286 T CA -0.899 61.142 62.100 -0.098 0.000 1.005 286 T CB 2.046 70.846 68.868 -0.114 0.000 1.136 286 T HN -0.029 nan 8.240 nan 0.000 0.498 287 D N 0.963 121.281 120.400 -0.136 0.000 2.133 287 D HA -0.164 4.439 4.640 -0.062 0.000 0.192 287 D C 2.003 178.096 176.300 -0.344 0.000 1.001 287 D CA 1.848 55.724 54.000 -0.206 0.000 0.844 287 D CB -0.203 40.630 40.800 0.055 0.000 0.944 287 D HN 0.694 nan 8.370 nan 0.000 0.447 288 Q N 0.124 119.817 119.800 -0.179 0.000 2.084 288 Q HA 0.010 4.312 4.340 -0.062 0.000 0.202 288 Q C 2.358 178.256 176.000 -0.170 0.000 0.978 288 Q CA 1.519 57.241 55.803 -0.136 0.000 0.844 288 Q CB -0.779 27.915 28.738 -0.073 0.000 0.898 288 Q HN 0.348 nan 8.270 nan 0.000 0.426 289 G N 0.647 109.337 108.800 -0.184 0.000 2.404 289 G HA2 -0.173 3.750 3.960 -0.062 0.000 0.215 289 G HA3 -0.173 3.750 3.960 -0.062 0.000 0.215 289 G C 1.360 176.136 174.900 -0.207 0.000 1.174 289 G CA 0.580 45.588 45.100 -0.152 0.000 0.780 289 G HN 0.234 nan 8.290 nan 0.000 0.537 290 L N 0.239 121.247 121.223 -0.358 0.000 2.083 290 L HA -0.053 4.250 4.340 -0.062 0.000 0.209 290 L C 2.745 179.336 176.870 -0.465 0.000 1.083 290 L CA 1.465 56.043 54.840 -0.435 0.000 0.752 290 L CB -0.436 41.254 42.059 -0.615 0.000 0.899 290 L HN 0.383 nan 8.230 nan 0.000 0.433 291 E N 0.617 120.440 120.200 -0.630 0.000 2.085 291 E HA -0.262 4.050 4.350 -0.062 0.000 0.194 291 E C 2.226 178.796 176.600 -0.049 0.000 0.994 291 E CA 1.326 57.597 56.400 -0.214 0.000 0.801 291 E CB 0.022 29.659 29.700 -0.105 0.000 0.743 291 E HN 0.452 nan 8.360 nan 0.000 0.453 292 A N 0.441 123.217 122.820 -0.073 0.000 1.883 292 A HA -0.160 4.123 4.320 -0.062 0.000 0.217 292 A C 2.399 179.975 177.584 -0.013 0.000 1.186 292 A CA 1.694 53.718 52.037 -0.020 0.000 0.624 292 A CB -0.674 18.320 19.000 -0.009 0.000 0.822 292 A HN 0.236 nan 8.150 nan 0.000 0.444 293 V N 0.434 120.329 119.914 -0.031 0.000 2.323 293 V HA -0.214 3.868 4.120 -0.062 0.000 0.244 293 V C 2.386 178.486 176.094 0.009 0.000 1.041 293 V CA 2.192 64.478 62.300 -0.023 0.000 1.025 293 V CB -1.124 30.679 31.823 -0.033 0.000 0.656 293 V HN 0.697 nan 8.190 nan 0.000 0.451 294 N N 0.443 119.173 118.700 0.050 0.000 2.149 294 N HA -0.188 4.514 4.740 -0.062 0.000 0.188 294 N C 1.771 177.351 175.510 0.117 0.000 1.019 294 N CA 1.449 54.575 53.050 0.127 0.000 0.857 294 N CB -0.190 38.461 38.487 0.274 0.000 0.997 294 N HN 0.416 nan 8.380 nan 0.000 0.426 295 K N -0.363 120.094 120.400 0.095 0.000 2.209 295 K HA -0.133 4.150 4.320 -0.062 0.000 0.204 295 K C 1.142 177.770 176.600 0.047 0.000 1.048 295 K CA 1.091 57.426 56.287 0.081 0.000 0.940 295 K CB -0.077 32.463 32.500 0.066 0.000 0.729 295 K HN 0.316 nan 8.250 nan 0.000 0.451 296 D N 0.651 121.060 120.400 0.014 0.000 2.113 296 D HA -0.036 4.566 4.640 -0.062 0.000 0.206 296 D C -0.010 176.275 176.300 -0.024 0.000 0.979 296 D CA 1.281 55.262 54.000 -0.033 0.000 0.862 296 D CB 0.450 41.198 40.800 -0.087 0.000 1.013 296 D HN -0.181 nan 8.370 nan 0.000 0.455 297 K N 0.528 120.918 120.400 -0.016 0.000 2.507 297 K HA 0.400 4.682 4.320 -0.062 0.000 0.251 297 K C -2.653 173.970 176.600 0.038 0.000 0.943 297 K CA -2.129 54.167 56.287 0.015 0.000 0.794 297 K CB 1.995 34.496 32.500 0.001 0.000 1.188 297 K HN -0.009 nan 8.250 nan 0.000 0.428 298 P HA 0.090 nan 4.420 nan 0.000 0.264 298 P C 0.657 177.941 177.300 -0.027 0.000 1.193 298 P CA 0.031 63.156 63.100 0.042 0.000 0.763 298 P CB 0.568 32.309 31.700 0.068 0.000 0.810 299 L N 1.991 123.244 121.223 0.050 0.000 2.313 299 L HA 0.126 4.428 4.340 -0.062 0.000 0.214 299 L C 1.535 178.422 176.870 0.028 0.000 1.119 299 L CA 1.184 56.063 54.840 0.065 0.000 0.809 299 L CB -0.820 41.313 42.059 0.123 0.000 0.933 299 L HN 0.747 nan 8.230 nan 0.000 0.449 300 G N -0.326 108.462 108.800 -0.019 0.000 2.484 300 G HA2 -0.170 3.753 3.960 -0.062 0.000 0.225 300 G HA3 -0.170 3.753 3.960 -0.062 0.000 0.225 300 G C -0.176 174.801 174.900 0.129 0.000 1.250 300 G CA -0.423 44.684 45.100 0.012 0.000 0.926 300 G HN 0.426 nan 8.290 nan 0.000 0.581 301 A N -0.355 122.543 122.820 0.130 0.000 2.425 301 A HA 0.710 4.993 4.320 -0.062 0.000 0.249 301 A C 0.900 178.571 177.584 0.145 0.000 1.084 301 A CA 0.771 52.886 52.037 0.129 0.000 0.781 301 A CB 0.320 19.386 19.000 0.109 0.000 1.019 301 A HN 2.328 nan 8.150 nan 0.000 0.490 302 V N -1.012 119.010 119.914 0.179 0.000 2.994 302 V HA 0.774 4.857 4.120 -0.062 0.000 0.318 302 V C 0.986 177.203 176.094 0.205 0.000 1.085 302 V CA -0.079 62.338 62.300 0.195 0.000 0.998 302 V CB 1.104 33.097 31.823 0.283 0.000 1.063 302 V HN 1.308 nan 8.190 nan 0.000 0.447 303 A N 1.873 124.756 122.820 0.105 0.000 2.067 303 A HA 0.223 4.506 4.320 -0.062 0.000 0.217 303 A C 1.087 178.667 177.584 -0.008 0.000 1.156 303 A CA 0.725 52.783 52.037 0.035 0.000 0.683 303 A CB -0.457 18.433 19.000 -0.183 0.000 0.808 303 A HN 0.967 nan 8.150 nan 0.000 0.455 304 L N 0.837 122.068 121.223 0.013 0.000 2.325 304 L HA 0.221 4.524 4.340 -0.062 0.000 0.284 304 L C 1.005 177.847 176.870 -0.048 0.000 1.089 304 L CA 0.074 54.874 54.840 -0.065 0.000 0.836 304 L CB 0.468 42.529 42.059 0.004 0.000 1.184 304 L HN 0.249 nan 8.230 nan 0.000 0.444 305 K N 1.572 121.794 120.400 -0.296 0.000 2.063 305 K HA -0.178 4.105 4.320 -0.062 0.000 0.208 305 K C 2.000 178.583 176.600 -0.027 0.000 1.048 305 K CA 1.713 57.811 56.287 -0.314 0.000 0.928 305 K CB -0.209 32.007 32.500 -0.472 0.000 0.713 305 K HN 0.882 nan 8.250 nan 0.000 0.442 306 S N 0.735 116.424 115.700 -0.017 0.000 2.383 306 S HA -0.189 4.244 4.470 -0.062 0.000 0.229 306 S C 1.912 176.596 174.600 0.140 0.000 1.030 306 S CA 1.040 59.270 58.200 0.049 0.000 1.002 306 S CB -0.452 62.770 63.200 0.036 0.000 0.829 306 S HN 0.299 nan 8.310 nan 0.000 0.467 307 F N 2.253 122.206 119.950 0.005 0.000 2.317 307 F HA 0.226 4.715 4.527 -0.062 0.000 0.293 307 F C 2.590 178.430 175.800 0.067 0.000 1.085 307 F CA 0.948 58.967 58.000 0.032 0.000 1.390 307 F CB -0.719 38.297 39.000 0.028 0.000 1.077 307 F HN 0.207 nan 8.300 nan 0.000 0.517 308 Q N 1.114 120.978 119.800 0.106 0.000 2.152 308 Q HA -0.243 4.060 4.340 -0.062 0.000 0.206 308 Q C 1.843 177.847 176.000 0.006 0.000 0.985 308 Q CA 2.209 58.056 55.803 0.074 0.000 0.863 308 Q CB -0.452 28.464 28.738 0.297 0.000 0.904 308 Q HN 0.555 nan 8.270 nan 0.000 0.422 309 E N -0.436 119.783 120.200 0.033 0.000 2.153 309 E HA -0.218 4.095 4.350 -0.062 0.000 0.194 309 E C 1.990 178.559 176.600 -0.052 0.000 0.988 309 E CA 1.275 57.684 56.400 0.014 0.000 0.811 309 E CB -0.015 29.706 29.700 0.035 0.000 0.746 309 E HN 0.557 nan 8.360 nan 0.000 0.466 310 Q N -0.221 119.498 119.800 -0.136 0.000 2.311 310 Q HA 0.001 4.304 4.340 -0.062 0.000 0.203 310 Q C 1.965 177.831 176.000 -0.224 0.000 0.954 310 Q CA 0.601 56.291 55.803 -0.188 0.000 0.885 310 Q CB 0.265 28.846 28.738 -0.262 0.000 0.963 310 Q HN 0.319 nan 8.270 nan 0.000 0.471 311 L N -0.476 120.592 121.223 -0.259 0.000 2.354 311 L HA 0.142 4.444 4.340 -0.062 0.000 0.212 311 L C 2.361 179.185 176.870 -0.075 0.000 1.091 311 L CA 0.282 55.014 54.840 -0.179 0.000 0.828 311 L CB -0.380 41.570 42.059 -0.182 0.000 0.973 311 L HN 0.126 nan 8.230 nan 0.000 0.461 312 A N 1.953 124.740 122.820 -0.056 0.000 1.948 312 A HA -0.263 4.019 4.320 -0.062 0.000 0.220 312 A C 2.324 179.891 177.584 -0.029 0.000 1.177 312 A CA 2.260 54.282 52.037 -0.024 0.000 0.636 312 A CB -0.485 18.510 19.000 -0.008 0.000 0.815 312 A HN 0.558 nan 8.150 nan 0.000 0.449 313 K N -0.328 120.048 120.400 -0.040 0.000 2.283 313 K HA -0.120 4.162 4.320 -0.062 0.000 0.202 313 K C 0.098 176.665 176.600 -0.054 0.000 1.048 313 K CA 0.925 57.187 56.287 -0.042 0.000 0.948 313 K CB -0.394 32.081 32.500 -0.042 0.000 0.742 313 K HN 0.308 nan 8.250 nan 0.000 0.458 314 D N 2.858 123.223 120.400 -0.059 0.000 2.401 314 D HA 0.029 4.632 4.640 -0.062 0.000 0.254 314 D C -1.369 174.872 176.300 -0.099 0.000 1.192 314 D CA -2.234 51.716 54.000 -0.083 0.000 0.885 314 D CB 1.431 42.189 40.800 -0.069 0.000 1.147 314 D HN 0.014 nan 8.370 nan 0.000 0.478 315 P HA -0.153 nan 4.420 nan 0.000 0.219 315 P C 1.015 178.220 177.300 -0.158 0.000 1.146 315 P CA 0.970 63.996 63.100 -0.124 0.000 0.808 315 P CB 0.334 31.953 31.700 -0.135 0.000 0.779 316 R N -0.723 119.610 120.500 -0.279 0.000 2.092 316 R HA -0.018 4.284 4.340 -0.062 0.000 0.231 316 R C 2.381 178.599 176.300 -0.137 0.000 1.119 316 R CA 0.943 56.775 56.100 -0.446 0.000 0.970 316 R CB -0.575 29.038 30.300 -1.145 0.000 0.864 316 R HN 0.200 nan 8.270 nan 0.000 0.440 317 I N 0.769 121.329 120.570 -0.017 0.000 2.286 317 I HA -0.107 4.025 4.170 -0.062 0.000 0.245 317 I C 2.521 178.678 176.117 0.066 0.000 1.104 317 I CA 1.031 62.410 61.300 0.132 0.000 1.397 317 I CB -1.302 36.759 38.000 0.102 0.000 1.072 317 I HN 0.116 nan 8.210 nan 0.000 0.417 318 A N 1.220 124.044 122.820 0.007 0.000 1.908 318 A HA -0.162 4.121 4.320 -0.062 0.000 0.218 318 A C 2.579 180.166 177.584 0.006 0.000 1.181 318 A CA 2.168 54.203 52.037 -0.004 0.000 0.627 318 A CB -0.781 18.203 19.000 -0.026 0.000 0.818 318 A HN 0.408 nan 8.150 nan 0.000 0.445 319 A N -1.163 121.660 122.820 0.005 0.000 1.933 319 A HA -0.069 4.214 4.320 -0.062 0.000 0.218 319 A C 2.300 179.919 177.584 0.059 0.000 1.175 319 A CA 2.263 54.312 52.037 0.019 0.000 0.628 319 A CB -1.260 17.744 19.000 0.007 0.000 0.814 319 A HN 0.439 nan 8.150 nan 0.000 0.444 320 T N 0.271 114.894 114.554 0.116 0.000 2.684 320 T HA -0.177 4.135 4.350 -0.062 0.000 0.267 320 T C 1.953 176.702 174.700 0.083 0.000 1.036 320 T CA 1.905 64.091 62.100 0.143 0.000 1.148 320 T CB -0.336 68.670 68.868 0.231 0.000 0.863 320 T HN 0.467 nan 8.240 nan 0.000 0.436 321 M N 0.826 120.462 119.600 0.060 0.000 2.175 321 M HA -0.083 4.359 4.480 -0.062 0.000 0.264 321 M C 2.234 178.533 176.300 -0.002 0.000 1.063 321 M CA 1.298 56.609 55.300 0.018 0.000 1.119 321 M CB -0.412 32.185 32.600 -0.004 0.000 1.377 321 M HN 0.088 nan 8.290 nan 0.000 0.415 322 D N 0.725 121.126 120.400 0.001 0.000 2.097 322 D HA -0.153 4.450 4.640 -0.062 0.000 0.195 322 D C 1.679 177.978 176.300 -0.002 0.000 0.989 322 D CA 1.225 55.219 54.000 -0.009 0.000 0.827 322 D CB -0.227 40.567 40.800 -0.011 0.000 0.966 322 D HN 0.245 nan 8.370 nan 0.000 0.456 323 N N 0.225 118.933 118.700 0.014 0.000 2.120 323 N HA -0.132 4.570 4.740 -0.062 0.000 0.188 323 N C 1.750 177.279 175.510 0.031 0.000 1.024 323 N CA 1.266 54.328 53.050 0.020 0.000 0.852 323 N CB -0.318 38.184 38.487 0.026 0.000 1.003 323 N HN 0.201 nan 8.380 nan 0.000 0.424 324 A N 1.248 124.091 122.820 0.038 0.000 1.933 324 A HA -0.180 4.103 4.320 -0.062 0.000 0.218 324 A C 2.151 179.743 177.584 0.013 0.000 1.175 324 A CA 1.353 53.419 52.037 0.049 0.000 0.628 324 A CB -0.582 18.448 19.000 0.050 0.000 0.814 324 A HN 0.347 nan 8.150 nan 0.000 0.444 325 Q N -0.582 119.206 119.800 -0.021 0.000 2.224 325 Q HA -0.088 4.215 4.340 -0.062 0.000 0.203 325 Q C 1.701 177.689 176.000 -0.021 0.000 0.970 325 Q CA 1.154 56.930 55.803 -0.045 0.000 0.865 325 Q CB 0.008 28.709 28.738 -0.062 0.000 0.922 325 Q HN 0.454 nan 8.270 nan 0.000 0.445 326 K N -0.076 120.322 120.400 -0.004 0.000 2.296 326 K HA 0.052 4.334 4.320 -0.062 0.000 0.200 326 K C 1.091 177.702 176.600 0.018 0.000 1.048 326 K CA 0.724 57.012 56.287 0.002 0.000 0.966 326 K CB -0.112 32.389 32.500 0.002 0.000 0.754 326 K HN 0.185 nan 8.250 nan 0.000 0.466 327 G N 0.815 109.641 108.800 0.043 0.000 2.574 327 G HA2 0.283 4.206 3.960 -0.062 0.000 0.248 327 G HA3 0.283 4.206 3.960 -0.062 0.000 0.248 327 G C -0.801 174.168 174.900 0.114 0.000 1.422 327 G CA -0.376 44.773 45.100 0.081 0.000 1.051 327 G HN 0.035 nan 8.290 nan 0.000 0.560 328 E N -0.956 119.373 120.200 0.214 0.000 2.340 328 E HA 0.295 4.607 4.350 -0.062 0.000 0.273 328 E C -0.572 176.270 176.600 0.403 0.000 0.891 328 E CA -0.784 55.779 56.400 0.272 0.000 0.757 328 E CB 2.491 32.374 29.700 0.306 0.000 1.231 328 E HN 0.138 nan 8.360 nan 0.000 0.439 329 I N 2.776 123.524 120.570 0.296 0.000 2.618 329 I HA 0.040 4.173 4.170 -0.062 0.000 0.284 329 I C 0.764 177.066 176.117 0.310 0.000 1.146 329 I CA 0.330 61.813 61.300 0.304 0.000 1.425 329 I CB 0.058 38.188 38.000 0.216 0.000 1.383 329 I HN 0.572 nan 8.210 nan 0.000 0.562 330 M N 7.725 127.438 119.600 0.188 0.000 2.249 330 M HA 0.120 4.563 4.480 -0.062 0.000 0.340 330 M C -2.038 174.223 176.300 -0.066 0.000 1.166 330 M CA -1.112 53.984 55.300 -0.339 0.000 1.115 330 M CB -0.108 32.122 32.600 -0.617 0.000 1.606 330 M HN 0.269 nan 8.290 nan 0.000 0.448 331 P HA -0.004 nan 4.420 nan 0.000 0.268 331 P C -0.397 176.800 177.300 -0.170 0.000 1.208 331 P CA 0.100 63.007 63.100 -0.322 0.000 0.777 331 P CB 0.314 31.516 31.700 -0.829 0.000 0.875 332 N N 1.543 120.267 118.700 0.040 0.000 2.230 332 N HA 0.026 4.729 4.740 -0.062 0.000 0.202 332 N C 0.449 175.973 175.510 0.024 0.000 1.119 332 N CA -0.202 52.877 53.050 0.049 0.000 0.851 332 N CB -0.865 37.765 38.487 0.238 0.000 0.990 332 N HN 0.415 nan 8.380 nan 0.000 0.497 333 I N -2.703 117.865 120.570 -0.004 0.000 2.813 333 I HA 0.225 4.357 4.170 -0.062 0.000 0.287 333 I C -1.537 174.538 176.117 -0.070 0.000 1.196 333 I CA -1.492 59.820 61.300 0.019 0.000 1.421 333 I CB 0.452 38.392 38.000 -0.100 0.000 1.365 333 I HN -0.272 nan 8.210 nan 0.000 0.591 334 P HA -0.183 nan 4.420 nan 0.000 0.217 334 P C 1.029 178.319 177.300 -0.017 0.000 1.148 334 P CA 1.523 64.599 63.100 -0.040 0.000 0.828 334 P CB 0.030 31.730 31.700 -0.001 0.000 0.783 335 Q N -2.011 117.742 119.800 -0.078 0.000 2.515 335 Q HA 0.030 4.333 4.340 -0.062 0.000 0.212 335 Q C 1.795 177.892 176.000 0.162 0.000 0.970 335 Q CA 0.756 56.551 55.803 -0.013 0.000 0.941 335 Q CB -0.651 27.965 28.738 -0.203 0.000 0.998 335 Q HN 0.203 nan 8.270 nan 0.000 0.518 336 M N -0.631 119.016 119.600 0.078 0.000 2.279 336 M HA -0.129 4.313 4.480 -0.062 0.000 0.264 336 M C 1.775 178.266 176.300 0.318 0.000 1.062 336 M CA 1.204 56.600 55.300 0.160 0.000 1.099 336 M CB -0.747 31.854 32.600 0.002 0.000 1.394 336 M HN 0.138 nan 8.290 nan 0.000 0.426 337 S N 0.954 116.832 115.700 0.296 0.000 2.351 337 S HA -0.116 4.316 4.470 -0.062 0.000 0.220 337 S C 2.095 176.970 174.600 0.458 0.000 1.035 337 S CA 1.522 59.972 58.200 0.417 0.000 1.031 337 S CB -0.407 62.956 63.200 0.272 0.000 0.928 337 S HN 0.586 nan 8.310 nan 0.000 0.433 338 A N 1.148 124.147 122.820 0.299 0.000 1.892 338 A HA -0.165 4.117 4.320 -0.062 0.000 0.218 338 A C 1.937 179.690 177.584 0.281 0.000 1.188 338 A CA 1.958 54.148 52.037 0.254 0.000 0.631 338 A CB -1.032 18.101 19.000 0.221 0.000 0.822 338 A HN 0.532 nan 8.150 nan 0.000 0.447 339 F N -1.006 119.027 119.950 0.139 0.000 2.046 339 F HA -0.208 4.282 4.527 -0.061 0.000 0.297 339 F C 2.116 177.905 175.800 -0.018 0.000 1.123 339 F CA 1.925 59.884 58.000 -0.067 0.000 1.199 339 F CB -0.649 38.173 39.000 -0.296 0.000 0.972 339 F HN 0.402 nan 8.300 nan 0.000 0.474 340 W N -0.989 120.263 121.300 -0.079 0.000 2.358 340 W HA -0.211 4.409 4.660 -0.068 0.000 0.303 340 W C 2.431 178.834 176.519 -0.194 0.000 1.208 340 W CA 1.199 58.384 57.345 -0.267 0.000 1.274 340 W CB -0.783 28.636 29.460 -0.069 0.000 1.138 340 W HN 0.074 nan 8.180 nan 0.000 0.515 341 Y N -0.190 120.211 120.300 0.168 0.000 2.242 341 Y HA -0.213 4.300 4.550 -0.062 0.000 0.291 341 Y C 2.466 178.388 175.900 0.037 0.000 1.137 341 Y CA 1.508 59.667 58.100 0.098 0.000 1.181 341 Y CB -1.023 37.490 38.460 0.089 0.000 0.989 341 Y HN -0.067 nan 8.280 nan 0.000 0.527 342 A N -0.545 122.365 122.820 0.150 0.000 1.898 342 A HA -0.120 4.162 4.320 -0.062 0.000 0.216 342 A C 2.323 179.900 177.584 -0.012 0.000 1.181 342 A CA 1.740 53.811 52.037 0.057 0.000 0.620 342 A CB -1.123 17.896 19.000 0.032 0.000 0.819 342 A HN 0.230 nan 8.150 nan 0.000 0.442 343 V N 0.332 120.163 119.914 -0.138 0.000 2.407 343 V HA -0.261 3.821 4.120 -0.062 0.000 0.248 343 V C 2.624 178.736 176.094 0.031 0.000 1.055 343 V CA 2.226 64.456 62.300 -0.116 0.000 1.049 343 V CB -0.888 30.715 31.823 -0.367 0.000 0.662 343 V HN 0.694 nan 8.190 nan 0.000 0.455 344 R N 0.085 120.619 120.500 0.057 0.000 2.096 344 R HA -0.209 4.094 4.340 -0.062 0.000 0.240 344 R C 2.330 178.672 176.300 0.069 0.000 1.139 344 R CA 2.374 58.521 56.100 0.078 0.000 0.952 344 R CB -0.609 29.715 30.300 0.039 0.000 0.854 344 R HN 0.510 nan 8.270 nan 0.000 0.436 345 T N 0.608 115.203 114.554 0.068 0.000 2.746 345 T HA -0.092 4.220 4.350 -0.062 0.000 0.267 345 T C 1.810 176.539 174.700 0.048 0.000 1.039 345 T CA 1.354 63.490 62.100 0.061 0.000 1.142 345 T CB -0.317 68.593 68.868 0.069 0.000 0.866 345 T HN 0.506 nan 8.240 nan 0.000 0.444 346 A N 0.986 123.833 122.820 0.044 0.000 1.877 346 A HA -0.070 4.213 4.320 -0.062 0.000 0.216 346 A C 2.584 180.193 177.584 0.041 0.000 1.186 346 A CA 1.543 53.602 52.037 0.037 0.000 0.620 346 A CB -1.034 17.986 19.000 0.034 0.000 0.822 346 A HN 0.359 nan 8.150 nan 0.000 0.443 347 V N 0.085 120.034 119.914 0.059 0.000 2.307 347 V HA -0.253 3.829 4.120 -0.062 0.000 0.245 347 V C 2.426 178.544 176.094 0.041 0.000 1.045 347 V CA 1.970 64.306 62.300 0.061 0.000 1.024 347 V CB -0.707 31.179 31.823 0.105 0.000 0.651 347 V HN 0.560 nan 8.190 nan 0.000 0.449 348 I N 0.596 121.192 120.570 0.043 0.000 2.179 348 I HA -0.235 3.897 4.170 -0.062 0.000 0.242 348 I C 2.369 178.497 176.117 0.018 0.000 1.088 348 I CA 1.547 62.864 61.300 0.028 0.000 1.357 348 I CB -0.469 37.551 38.000 0.033 0.000 1.051 348 I HN 0.359 nan 8.210 nan 0.000 0.409 349 N N 1.000 119.713 118.700 0.022 0.000 2.188 349 N HA -0.110 4.593 4.740 -0.062 0.000 0.184 349 N C 1.827 177.342 175.510 0.008 0.000 1.018 349 N CA 1.564 54.623 53.050 0.015 0.000 0.858 349 N CB -0.395 38.103 38.487 0.019 0.000 0.989 349 N HN 0.357 nan 8.380 nan 0.000 0.426 350 A N 0.681 123.506 122.820 0.008 0.000 1.897 350 A HA 0.159 4.442 4.320 -0.062 0.000 0.215 350 A C 2.297 179.875 177.584 -0.010 0.000 1.181 350 A CA 1.612 53.649 52.037 -0.001 0.000 0.620 350 A CB -0.754 18.246 19.000 -0.000 0.000 0.821 350 A HN 0.285 nan 8.150 nan 0.000 0.443 351 A N 0.281 123.095 122.820 -0.010 0.000 1.930 351 A HA -0.072 4.211 4.320 -0.062 0.000 0.217 351 A C 2.453 180.023 177.584 -0.023 0.000 1.175 351 A CA 2.205 54.228 52.037 -0.023 0.000 0.627 351 A CB -0.799 18.186 19.000 -0.025 0.000 0.815 351 A HN 0.992 nan 8.150 nan 0.000 0.443 352 S N -1.962 113.730 115.700 -0.013 0.000 2.496 352 S HA 0.333 4.766 4.470 -0.062 0.000 0.224 352 S C 1.528 176.121 174.600 -0.010 0.000 0.996 352 S CA 1.235 59.429 58.200 -0.011 0.000 0.927 352 S CB -0.284 62.914 63.200 -0.004 0.000 0.774 352 S HN 1.945 nan 8.310 nan 0.000 0.524 353 G N 1.753 110.547 108.800 -0.010 0.000 2.176 353 G HA2 -0.350 3.572 3.960 -0.062 0.000 0.253 353 G HA3 -0.350 3.572 3.960 -0.062 0.000 0.253 353 G C 0.820 175.719 174.900 -0.003 0.000 0.979 353 G CA 0.456 45.551 45.100 -0.008 0.000 0.641 353 G HN 0.597 nan 8.290 nan 0.000 0.530 354 R N 0.053 120.553 120.500 0.000 0.000 2.120 354 R HA 0.038 4.341 4.340 -0.062 0.000 0.234 354 R C 1.015 177.318 176.300 0.005 0.000 1.123 354 R CA 1.763 57.865 56.100 0.004 0.000 0.975 354 R CB -0.038 30.266 30.300 0.007 0.000 0.866 354 R HN 0.583 nan 8.270 nan 0.000 0.446 355 Q N -0.389 119.414 119.800 0.005 0.000 2.451 355 Q HA 0.205 4.508 4.340 -0.062 0.000 0.281 355 Q C -0.861 175.141 176.000 0.003 0.000 1.099 355 Q CA -0.666 55.140 55.803 0.006 0.000 0.806 355 Q CB 2.257 31.000 28.738 0.009 0.000 1.419 355 Q HN 0.194 nan 8.270 nan 0.000 0.427 356 T N -2.484 112.072 114.554 0.003 0.000 2.813 356 T HA 0.117 4.430 4.350 -0.062 0.000 0.297 356 T C 1.328 176.029 174.700 0.002 0.000 1.036 356 T CA -0.612 61.489 62.100 0.001 0.000 1.044 356 T CB 0.514 69.383 68.868 0.003 0.000 0.993 356 T HN 0.325 nan 8.240 nan 0.000 0.535 357 V N 1.579 121.493 119.914 -0.001 0.000 2.287 357 V HA -0.178 3.904 4.120 -0.062 0.000 0.248 357 V C 2.481 178.577 176.094 0.003 0.000 1.053 357 V CA 2.418 64.717 62.300 -0.001 0.000 1.027 357 V CB -1.052 30.768 31.823 -0.005 0.000 0.646 357 V HN 0.943 nan 8.190 nan 0.000 0.447 358 D N 0.111 120.513 120.400 0.004 0.000 2.097 358 D HA -0.120 4.482 4.640 -0.062 0.000 0.195 358 D C 2.165 178.470 176.300 0.007 0.000 0.989 358 D CA 1.568 55.571 54.000 0.006 0.000 0.827 358 D CB -0.307 40.497 40.800 0.007 0.000 0.966 358 D HN 0.442 nan 8.370 nan 0.000 0.456 359 A N 0.545 123.370 122.820 0.008 0.000 1.930 359 A HA 0.057 4.340 4.320 -0.062 0.000 0.217 359 A C 2.201 179.792 177.584 0.012 0.000 1.175 359 A CA 1.720 53.763 52.037 0.010 0.000 0.627 359 A CB -0.750 18.256 19.000 0.009 0.000 0.815 359 A HN 0.238 nan 8.150 nan 0.000 0.443 360 A N -0.147 122.680 122.820 0.012 0.000 1.873 360 A HA -0.006 4.277 4.320 -0.062 0.000 0.215 360 A C 2.145 179.739 177.584 0.017 0.000 1.186 360 A CA 1.471 53.517 52.037 0.015 0.000 0.616 360 A CB -0.575 18.434 19.000 0.015 0.000 0.823 360 A HN 0.453 nan 8.150 nan 0.000 0.442 361 L N -0.947 120.284 121.223 0.013 0.000 2.109 361 L HA -0.136 4.167 4.340 -0.062 0.000 0.207 361 L C 2.523 179.399 176.870 0.011 0.000 1.086 361 L CA 1.368 56.216 54.840 0.013 0.000 0.760 361 L CB -0.378 41.686 42.059 0.008 0.000 0.910 361 L HN 0.326 nan 8.230 nan 0.000 0.437 362 K N -0.035 120.371 120.400 0.010 0.000 2.057 362 K HA -0.179 4.103 4.320 -0.062 0.000 0.207 362 K C 1.694 178.304 176.600 0.016 0.000 1.049 362 K CA 1.516 57.809 56.287 0.012 0.000 0.931 362 K CB -0.127 32.380 32.500 0.012 0.000 0.714 362 K HN 0.213 nan 8.250 nan 0.000 0.440 363 D N 0.421 120.832 120.400 0.018 0.000 2.144 363 D HA -0.104 4.499 4.640 -0.062 0.000 0.200 363 D C 1.792 178.107 176.300 0.025 0.000 0.978 363 D CA 1.160 55.173 54.000 0.022 0.000 0.833 363 D CB -0.118 40.695 40.800 0.022 0.000 0.961 363 D HN 0.211 nan 8.370 nan 0.000 0.470 364 A N 0.667 123.500 122.820 0.022 0.000 1.873 364 A HA -0.232 4.050 4.320 -0.062 0.000 0.215 364 A C 2.173 179.771 177.584 0.024 0.000 1.186 364 A CA 1.884 53.934 52.037 0.021 0.000 0.616 364 A CB -0.702 18.303 19.000 0.008 0.000 0.823 364 A HN 0.174 nan 8.150 nan 0.000 0.442 365 Q N 0.314 120.126 119.800 0.019 0.000 2.061 365 Q HA -0.154 4.149 4.340 -0.062 0.000 0.204 365 Q C 2.185 178.206 176.000 0.035 0.000 0.984 365 Q CA 2.459 58.273 55.803 0.019 0.000 0.846 365 Q CB -0.431 28.311 28.738 0.007 0.000 0.902 365 Q HN 0.559 nan 8.270 nan 0.000 0.421 366 S N -0.088 115.632 115.700 0.034 0.000 2.368 366 S HA -0.189 4.244 4.470 -0.062 0.000 0.225 366 S C 1.812 176.441 174.600 0.048 0.000 1.030 366 S CA 1.358 59.582 58.200 0.039 0.000 0.999 366 S CB -0.378 62.842 63.200 0.032 0.000 0.844 366 S HN 0.353 nan 8.310 nan 0.000 0.459 367 R N 1.484 122.013 120.500 0.048 0.000 2.075 367 R HA 0.104 4.407 4.340 -0.062 0.000 0.232 367 R C 1.912 178.258 176.300 0.078 0.000 1.126 367 R CA 1.361 57.495 56.100 0.056 0.000 0.963 367 R CB -0.661 29.670 30.300 0.052 0.000 0.858 367 R HN 0.446 nan 8.270 nan 0.000 0.435 368 I N -0.108 120.515 120.570 0.089 0.000 2.353 368 I HA -0.168 3.965 4.170 -0.062 0.000 0.248 368 I C 1.561 177.775 176.117 0.162 0.000 1.119 368 I CA 1.697 63.080 61.300 0.138 0.000 1.417 368 I CB -0.352 37.723 38.000 0.125 0.000 1.078 368 I HN 0.325 nan 8.210 nan 0.000 0.421 369 T N -2.056 112.572 114.554 0.123 0.000 3.144 369 T HA 0.168 4.480 4.350 -0.062 0.000 0.249 369 T C 0.753 175.511 174.700 0.096 0.000 1.089 369 T CA -0.334 61.842 62.100 0.127 0.000 0.989 369 T CB -0.218 68.714 68.868 0.106 0.000 0.992 369 T HN 0.124 nan 8.240 nan 0.000 0.540 370 K N 0.000 120.450 120.400 0.084 0.000 2.780 370 K HA 0.000 4.283 4.320 -0.062 0.000 0.191 370 K CA 0.000 56.326 56.287 0.065 0.000 0.838 370 K CB 0.000 32.532 32.500 0.053 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543