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 1t25_1_A DATA FIRST_RESID 18 DATA SEQUENCE APKAKIVLVG SGMIGGXVMA TLIVQKNLGD XVVLFDIVKN MPHGKALDTS DATA SEQUENCE HTNVMYSNCK VSGSXNTYDD LAGADVVIVT AGFTKSXKEW NRDDLLPLNN DATA SEQUENCE KIMIEIGGHI KKNCNAFIIV VTNPVDVMVQ LLHQHSGVPK NKIIGLGGVL DATA SEQUENCE DTSRLKYYIS QKLNVCPRDV NAHIVGAHGN KMVLLKRYIT VPQEFINNKX DATA SEQUENCE LISDAEXLEA IFDRTVNTAL EIVNLHASPY VAPAAAIIEM AESYLKDLKK DATA SEQUENCE VLICSTLLEG QYGHSDXIFG GTPVVLGANG VEXQVIELQL NSEEKAKFDE DATA SEQUENCE AIAETKRMKA LA 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 18 A HA 0.000 nan 4.320 nan 0.000 0.244 18 A C 0.000 177.583 177.584 -0.002 0.000 1.274 18 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 18 A CB 0.000 18.996 19.000 -0.006 0.000 0.831 19 P HA 0.612 nan 4.420 nan 0.000 0.285 19 P C -0.322 176.984 177.300 0.010 0.000 1.269 19 P CA -0.546 62.559 63.100 0.008 0.000 0.844 19 P CB 0.726 32.433 31.700 0.011 0.000 1.094 20 K N 0.423 120.831 120.400 0.013 0.000 2.518 20 K HA 0.336 4.656 4.320 0.001 0.000 0.276 20 K C 0.373 176.987 176.600 0.024 0.000 0.974 20 K CA -0.171 56.126 56.287 0.017 0.000 0.986 20 K CB 0.170 32.682 32.500 0.020 0.000 0.901 20 K HN 0.655 nan 8.250 nan 0.000 0.497 21 A N 2.839 125.676 122.820 0.029 0.000 2.466 21 A HA 0.039 4.359 4.320 0.001 0.000 0.238 21 A C -0.045 177.567 177.584 0.046 0.000 1.074 21 A CA 0.084 52.148 52.037 0.045 0.000 0.774 21 A CB 0.244 19.280 19.000 0.060 0.000 1.015 21 A HN 0.716 nan 8.150 nan 0.000 0.498 22 K N 1.782 122.213 120.400 0.053 0.000 2.265 22 K HA 0.586 4.907 4.320 0.001 0.000 0.267 22 K C -1.469 175.164 176.600 0.055 0.000 0.994 22 K CA -0.238 56.076 56.287 0.046 0.000 0.860 22 K CB 0.519 33.042 32.500 0.039 0.000 1.099 22 K HN 0.614 nan 8.250 nan 0.000 0.448 23 I N 4.969 125.568 120.570 0.049 0.000 2.382 23 I HA 0.216 4.386 4.170 0.001 0.000 0.285 23 I C -0.766 175.374 176.117 0.038 0.000 1.007 23 I CA -1.149 60.182 61.300 0.052 0.000 1.142 23 I CB 1.895 39.928 38.000 0.056 0.000 1.289 23 I HN 0.246 nan 8.210 nan 0.000 0.453 24 V N 7.454 127.387 119.914 0.032 0.000 2.350 24 V HA 0.325 4.446 4.120 0.001 0.000 0.276 24 V C 0.206 176.318 176.094 0.031 0.000 1.028 24 V CA -0.541 61.773 62.300 0.024 0.000 0.860 24 V CB 1.453 33.275 31.823 -0.002 0.000 0.990 24 V HN 0.486 nan 8.190 nan 0.000 0.453 25 L N 5.820 127.069 121.223 0.043 0.000 2.282 25 L HA 0.359 4.700 4.340 0.001 0.000 0.287 25 L C -0.133 176.793 176.870 0.094 0.000 1.075 25 L CA -0.444 54.424 54.840 0.047 0.000 0.839 25 L CB 0.969 43.044 42.059 0.027 0.000 1.219 25 L HN 0.374 nan 8.230 nan 0.000 0.434 26 V N 3.466 123.442 119.914 0.103 0.000 2.326 26 V HA 0.544 4.665 4.120 0.001 0.000 0.249 26 V C 0.806 176.985 176.094 0.142 0.000 1.114 26 V CA -0.087 62.337 62.300 0.206 0.000 1.028 26 V CB 0.025 31.931 31.823 0.139 0.000 1.170 26 V HN 1.001 nan 8.190 nan 0.000 0.494 27 G N 3.508 112.367 108.800 0.098 0.000 3.400 27 G HA2 -0.046 3.915 3.960 0.001 0.000 0.679 27 G HA3 -0.046 3.915 3.960 0.001 0.000 0.679 27 G C -0.224 174.642 174.900 -0.056 0.000 1.239 27 G CA -0.394 44.692 45.100 -0.023 0.000 1.049 27 G HN 0.536 nan 8.290 nan 0.000 0.539 28 S N 1.260 116.890 115.700 -0.117 0.000 2.581 28 S HA 0.548 5.019 4.470 0.001 0.000 0.245 28 S C 1.362 175.888 174.600 -0.124 0.000 1.115 28 S CA 0.285 58.415 58.200 -0.116 0.000 1.093 28 S CB 0.705 63.814 63.200 -0.152 0.000 0.853 28 S HN 1.302 nan 8.310 nan 0.000 0.479 29 G N 1.540 110.269 108.800 -0.120 0.000 2.783 29 G HA2 0.275 4.236 3.960 0.001 0.000 0.182 29 G HA3 0.275 4.236 3.960 0.001 0.000 0.182 29 G C 1.101 175.909 174.900 -0.155 0.000 1.516 29 G CA -0.258 44.760 45.100 -0.138 0.000 1.079 29 G HN 0.188 nan 8.290 nan 0.000 0.573 30 M N -0.413 119.061 119.600 -0.211 0.000 2.067 30 M HA 0.055 4.535 4.480 0.001 0.000 0.260 30 M C 2.645 178.846 176.300 -0.165 0.000 1.069 30 M CA 1.205 56.293 55.300 -0.353 0.000 1.117 30 M CB -1.281 30.910 32.600 -0.683 0.000 1.334 30 M HN 0.367 nan 8.290 nan 0.000 0.407 31 I N -0.085 120.455 120.570 -0.048 0.000 2.252 31 I HA -0.173 3.998 4.170 0.001 0.000 0.245 31 I C 2.625 178.747 176.117 0.008 0.000 1.102 31 I CA 1.264 62.586 61.300 0.037 0.000 1.385 31 I CB -1.003 37.026 38.000 0.048 0.000 1.064 31 I HN 0.338 nan 8.210 nan 0.000 0.414 32 G N 0.748 109.533 108.800 -0.024 0.000 2.476 32 G HA2 -0.147 3.813 3.960 0.001 0.000 0.218 32 G HA3 -0.147 3.813 3.960 0.001 0.000 0.218 32 G C 1.099 175.983 174.900 -0.025 0.000 1.164 32 G CA 0.753 45.839 45.100 -0.025 0.000 0.768 32 G HN 0.494 nan 8.290 nan 0.000 0.560 36 M N 1.017 120.634 119.600 0.029 0.000 2.080 36 M HA -0.139 4.341 4.480 0.001 0.000 0.260 36 M C 2.370 178.681 176.300 0.018 0.000 1.068 36 M CA 2.623 57.937 55.300 0.024 0.000 1.109 36 M CB -0.428 32.185 32.600 0.022 0.000 1.342 36 M HN 0.520 nan 8.290 nan 0.000 0.405 37 A N 0.027 122.852 122.820 0.009 0.000 1.908 37 A HA -0.176 4.144 4.320 0.001 0.000 0.218 37 A C 2.179 179.766 177.584 0.006 0.000 1.181 37 A CA 2.394 54.434 52.037 0.004 0.000 0.627 37 A CB -1.269 17.725 19.000 -0.010 0.000 0.818 37 A HN 0.495 nan 8.150 nan 0.000 0.445 38 T N 0.472 115.031 114.554 0.008 0.000 2.684 38 T HA -0.124 4.227 4.350 0.001 0.000 0.267 38 T C 1.790 176.500 174.700 0.017 0.000 1.036 38 T CA 1.585 63.692 62.100 0.012 0.000 1.148 38 T CB -0.378 68.500 68.868 0.017 0.000 0.863 38 T HN 0.374 nan 8.240 nan 0.000 0.436 39 L N -0.052 121.183 121.223 0.020 0.000 2.156 39 L HA 0.047 4.387 4.340 0.001 0.000 0.208 39 L C 2.422 179.305 176.870 0.022 0.000 1.095 39 L CA 0.858 55.710 54.840 0.020 0.000 0.770 39 L CB -0.509 41.562 42.059 0.020 0.000 0.914 39 L HN 0.264 nan 8.230 nan 0.000 0.439 40 I N -0.793 119.790 120.570 0.023 0.000 2.163 40 I HA -0.279 3.892 4.170 0.001 0.000 0.243 40 I C 2.429 178.561 176.117 0.025 0.000 1.085 40 I CA 1.143 62.459 61.300 0.025 0.000 1.347 40 I CB -0.258 37.758 38.000 0.026 0.000 1.044 40 I HN 0.003 nan 8.210 nan 0.000 0.408 41 V N 0.210 120.137 119.914 0.022 0.000 2.343 41 V HA -0.267 3.853 4.120 0.001 0.000 0.247 41 V C 2.500 178.613 176.094 0.031 0.000 1.051 41 V CA 1.584 63.899 62.300 0.025 0.000 1.036 41 V CB -0.709 31.126 31.823 0.019 0.000 0.654 41 V HN 0.445 nan 8.190 nan 0.000 0.451 42 Q N 0.347 120.164 119.800 0.028 0.000 2.096 42 Q HA -0.213 4.128 4.340 0.001 0.000 0.204 42 Q C 2.079 178.097 176.000 0.030 0.000 0.982 42 Q CA 1.548 57.369 55.803 0.030 0.000 0.850 42 Q CB -0.283 28.470 28.738 0.024 0.000 0.901 42 Q HN 0.616 nan 8.270 nan 0.000 0.422 43 K N 0.366 120.782 120.400 0.026 0.000 2.404 43 K HA 0.020 4.341 4.320 0.001 0.000 0.194 43 K C 0.196 176.810 176.600 0.022 0.000 1.023 43 K CA -0.033 56.267 56.287 0.022 0.000 1.094 43 K CB 0.153 32.665 32.500 0.019 0.000 0.841 43 K HN 0.094 nan 8.250 nan 0.000 0.523 44 N N 1.177 119.893 118.700 0.028 0.000 2.727 44 N HA -0.196 4.545 4.740 0.001 0.000 0.249 44 N C 0.157 175.680 175.510 0.022 0.000 1.048 44 N CA 0.261 53.328 53.050 0.027 0.000 0.714 44 N CB -1.218 37.285 38.487 0.027 0.000 0.959 44 N HN 0.239 nan 8.380 nan 0.000 0.544 45 L N -1.927 119.311 121.223 0.024 0.000 2.240 45 L HA 0.245 4.586 4.340 0.001 0.000 0.211 45 L C 1.560 178.448 176.870 0.029 0.000 1.106 45 L CA 0.933 55.789 54.840 0.026 0.000 0.793 45 L CB -0.301 41.777 42.059 0.032 0.000 0.927 45 L HN 0.523 nan 8.230 nan 0.000 0.446 46 G N -1.545 107.273 108.800 0.030 0.000 2.320 46 G HA2 0.063 4.023 3.960 0.001 0.000 0.297 46 G HA3 0.063 4.023 3.960 0.001 0.000 0.297 46 G C -1.725 173.193 174.900 0.030 0.000 1.344 46 G CA -0.839 44.280 45.100 0.032 0.000 0.851 46 G HN -0.192 nan 8.290 nan 0.000 0.567 50 V N 5.138 125.064 119.914 0.021 0.000 2.409 50 V HA 0.516 4.637 4.120 0.001 0.000 0.291 50 V C -0.293 175.815 176.094 0.024 0.000 1.020 50 V CA -0.491 61.822 62.300 0.022 0.000 0.848 50 V CB 1.742 33.584 31.823 0.031 0.000 0.990 50 V HN 0.682 nan 8.190 nan 0.000 0.430 51 L N 5.910 127.130 121.223 -0.006 0.000 2.270 51 L HA 0.446 4.787 4.340 0.001 0.000 0.286 51 L C -0.500 176.344 176.870 -0.042 0.000 1.059 51 L CA -0.081 54.742 54.840 -0.029 0.000 0.839 51 L CB 0.455 42.469 42.059 -0.075 0.000 1.221 51 L HN 0.591 nan 8.230 nan 0.000 0.431 52 F N 4.080 123.948 119.950 -0.137 0.000 2.399 52 F HA 0.562 5.089 4.527 0.001 0.000 0.334 52 F C -0.095 175.593 175.800 -0.187 0.000 1.097 52 F CA -0.078 57.816 58.000 -0.177 0.000 1.076 52 F CB 0.913 39.817 39.000 -0.161 0.000 1.162 52 F HN 0.405 nan 8.300 nan 0.000 0.495 53 D N 4.202 123.819 120.400 -1.306 0.000 2.653 53 D HA 0.171 4.812 4.640 0.001 0.000 0.258 53 D C 0.497 176.173 176.300 -1.040 0.000 1.252 53 D CA -0.308 53.116 54.000 -0.959 0.000 0.777 53 D CB 1.670 42.178 40.800 -0.486 0.000 1.339 53 D HN 0.621 nan 8.370 nan 0.000 0.422 54 I N -1.041 119.149 120.570 -0.633 0.000 2.876 54 I HA 0.157 4.328 4.170 0.001 0.000 0.264 54 I C 0.561 176.503 176.117 -0.292 0.000 1.204 54 I CA 0.068 61.114 61.300 -0.423 0.000 1.485 54 I CB 0.080 37.936 38.000 -0.240 0.000 1.103 54 I HN -0.063 nan 8.210 nan 0.000 0.446 55 V N 3.917 123.666 119.914 -0.276 0.000 2.521 55 V HA 0.049 4.170 4.120 0.001 0.000 0.286 55 V C 0.603 176.588 176.094 -0.181 0.000 1.034 55 V CA -0.218 61.967 62.300 -0.192 0.000 1.045 55 V CB 0.216 31.936 31.823 -0.171 0.000 0.974 55 V HN 0.300 nan 8.190 nan 0.000 0.480 56 K N 4.987 125.315 120.400 -0.120 0.000 2.382 56 K HA 0.155 4.476 4.320 0.001 0.000 0.275 56 K C 0.799 177.368 176.600 -0.052 0.000 1.009 56 K CA -0.106 56.133 56.287 -0.079 0.000 0.970 56 K CB 0.142 32.616 32.500 -0.044 0.000 0.934 56 K HN 0.756 nan 8.250 nan 0.000 0.479 57 N N 0.324 119.028 118.700 0.008 0.000 1.904 57 N HA -0.304 4.437 4.740 0.001 0.000 0.217 57 N C 1.126 176.641 175.510 0.010 0.000 1.020 57 N CA 2.030 55.117 53.050 0.062 0.000 3.606 57 N CB -0.984 37.515 38.487 0.021 0.000 0.733 57 N HN 0.687 nan 8.380 nan 0.000 0.351 58 M N 1.557 121.121 119.600 -0.059 0.000 2.088 58 M HA -0.113 4.367 4.480 0.001 0.000 0.256 58 M C -1.082 175.154 176.300 -0.107 0.000 1.071 58 M CA 2.699 57.951 55.300 -0.080 0.000 1.097 58 M CB -1.772 30.765 32.600 -0.104 0.000 1.315 58 M HN 0.139 nan 8.290 nan 0.000 0.406 59 P HA -0.135 nan 4.420 nan 0.000 0.218 59 P C 1.274 178.462 177.300 -0.188 0.000 1.149 59 P CA 1.470 64.437 63.100 -0.222 0.000 0.817 59 P CB -0.637 30.865 31.700 -0.329 0.000 0.785 60 H N -0.487 118.540 119.070 -0.073 0.000 2.357 60 H HA -0.003 4.554 4.556 0.001 0.000 0.301 60 H C 2.261 177.556 175.328 -0.055 0.000 1.082 60 H CA 1.855 57.869 56.048 -0.057 0.000 1.342 60 H CB -1.056 28.677 29.762 -0.048 0.000 1.389 60 H HN 0.164 nan 8.280 nan 0.000 0.511 61 G N 1.104 109.942 108.800 0.064 0.000 2.404 61 G HA2 -0.218 3.742 3.960 0.001 0.000 0.215 61 G HA3 -0.218 3.742 3.960 0.001 0.000 0.215 61 G C 1.782 176.672 174.900 -0.018 0.000 1.174 61 G CA 0.434 45.544 45.100 0.017 0.000 0.780 61 G HN 0.321 nan 8.290 nan 0.000 0.537 62 K N 0.624 121.001 120.400 -0.040 0.000 2.097 62 K HA 0.024 4.345 4.320 0.001 0.000 0.206 62 K C 2.942 179.504 176.600 -0.063 0.000 1.049 62 K CA 0.958 57.212 56.287 -0.054 0.000 0.933 62 K CB -0.224 32.236 32.500 -0.068 0.000 0.717 62 K HN 0.268 nan 8.250 nan 0.000 0.442 63 A N 1.567 124.351 122.820 -0.059 0.000 1.877 63 A HA -0.175 4.146 4.320 0.001 0.000 0.216 63 A C 2.117 179.637 177.584 -0.106 0.000 1.186 63 A CA 1.201 53.201 52.037 -0.061 0.000 0.620 63 A CB -0.555 18.428 19.000 -0.028 0.000 0.822 63 A HN 0.205 nan 8.150 nan 0.000 0.443 64 L N 0.338 121.500 121.223 -0.102 0.000 1.994 64 L HA -0.178 4.162 4.340 0.001 0.000 0.208 64 L C 2.083 178.678 176.870 -0.459 0.000 1.071 64 L CA 2.776 57.496 54.840 -0.200 0.000 0.745 64 L CB -0.779 41.242 42.059 -0.065 0.000 0.892 64 L HN 0.494 nan 8.230 nan 0.000 0.431 65 D N -1.379 118.884 120.400 -0.228 0.000 2.106 65 D HA -0.213 4.427 4.640 0.001 0.000 0.191 65 D C 1.918 178.097 176.300 -0.202 0.000 0.997 65 D CA 2.082 55.989 54.000 -0.155 0.000 0.834 65 D CB -0.181 40.599 40.800 -0.033 0.000 0.956 65 D HN 0.414 nan 8.370 nan 0.000 0.448 66 T N -0.641 113.824 114.554 -0.149 0.000 2.788 66 T HA -0.160 4.190 4.350 0.001 0.000 0.268 66 T C 2.056 176.684 174.700 -0.120 0.000 1.044 66 T CA 1.855 63.897 62.100 -0.096 0.000 1.139 66 T CB -0.561 68.270 68.868 -0.062 0.000 0.867 66 T HN 0.325 nan 8.240 nan 0.000 0.454 67 S N 1.732 117.307 115.700 -0.209 0.000 2.400 67 S HA -0.240 4.230 4.470 0.001 0.000 0.232 67 S C 1.673 176.224 174.600 -0.082 0.000 1.025 67 S CA 1.401 59.508 58.200 -0.154 0.000 0.993 67 S CB -0.889 62.213 63.200 -0.163 0.000 0.808 67 S HN 0.746 nan 8.310 nan 0.000 0.478 68 H N 1.632 120.703 119.070 0.003 0.000 2.491 68 H HA 0.003 4.560 4.556 0.001 0.000 0.290 68 H C 2.560 177.885 175.328 -0.005 0.000 1.050 68 H CA 1.274 57.321 56.048 -0.003 0.000 1.309 68 H CB -0.346 29.413 29.762 -0.005 0.000 1.392 68 H HN 0.738 nan 8.280 nan 0.000 0.554 69 T N -1.429 113.175 114.554 0.084 0.000 3.072 69 T HA -0.107 4.243 4.350 0.001 0.000 0.266 69 T C 1.743 176.467 174.700 0.040 0.000 1.127 69 T CA 0.615 62.746 62.100 0.052 0.000 1.107 69 T CB -0.100 68.788 68.868 0.033 0.000 0.910 69 T HN 0.350 nan 8.240 nan 0.000 0.513 70 N N 1.275 120.000 118.700 0.041 0.000 2.137 70 N HA -0.099 4.641 4.740 0.001 0.000 0.190 70 N C 1.820 177.344 175.510 0.024 0.000 1.017 70 N CA 1.353 54.428 53.050 0.041 0.000 0.859 70 N CB -0.348 38.166 38.487 0.044 0.000 1.002 70 N HN 0.356 nan 8.380 nan 0.000 0.428 71 V N 1.483 121.401 119.914 0.006 0.000 2.244 71 V HA -0.171 3.950 4.120 0.001 0.000 0.244 71 V C 1.692 177.743 176.094 -0.072 0.000 1.042 71 V CA 1.275 63.543 62.300 -0.053 0.000 1.006 71 V CB -0.401 31.395 31.823 -0.045 0.000 0.641 71 V HN 0.195 nan 8.190 nan 0.000 0.446 72 M N -0.539 119.046 119.600 -0.026 0.000 2.858 72 M HA -0.023 4.458 4.480 0.001 0.000 0.208 72 M C 0.429 176.732 176.300 0.006 0.000 1.013 72 M CA 1.320 56.609 55.300 -0.018 0.000 1.074 72 M CB -1.182 31.420 32.600 0.003 0.000 1.704 72 M HN 0.442 nan 8.290 nan 0.000 0.520 73 Y N -1.919 118.389 120.300 0.013 0.000 3.141 73 Y HA 0.238 4.789 4.550 0.001 0.000 0.226 73 Y C 0.022 175.929 175.900 0.011 0.000 0.951 73 Y CA -0.646 57.461 58.100 0.011 0.000 1.156 73 Y CB 0.411 38.877 38.460 0.009 0.000 1.256 73 Y HN -0.004 nan 8.280 nan 0.000 0.679 74 S N 0.717 116.541 115.700 0.206 0.000 2.767 74 S HA 0.374 4.845 4.470 0.001 0.000 0.300 74 S C -0.458 174.209 174.600 0.113 0.000 1.123 74 S CA -0.649 57.629 58.200 0.130 0.000 0.992 74 S CB 1.356 64.605 63.200 0.080 0.000 1.138 74 S HN 0.406 nan 8.310 nan 0.000 0.550 75 N N 0.667 119.413 118.700 0.076 0.000 2.697 75 N HA 0.295 5.036 4.740 0.001 0.000 0.253 75 N C -1.914 173.621 175.510 0.042 0.000 1.604 75 N CA -0.155 52.931 53.050 0.061 0.000 0.772 75 N CB 0.084 38.608 38.487 0.062 0.000 1.267 75 N HN 0.432 nan 8.380 nan 0.000 0.510 76 C N 1.613 120.936 119.300 0.037 0.000 2.322 76 C HA 0.472 4.933 4.460 0.001 0.000 0.324 76 C C 0.395 175.399 174.990 0.022 0.000 1.284 76 C CA -0.988 58.047 59.018 0.028 0.000 1.606 76 C CB 0.407 28.163 27.740 0.027 0.000 2.251 76 C HN 0.376 nan 8.230 nan 0.000 0.502 77 K N 1.760 122.172 120.400 0.021 0.000 2.355 77 K HA 0.482 4.803 4.320 0.001 0.000 0.270 77 K C -0.731 175.875 176.600 0.010 0.000 1.003 77 K CA -0.040 56.257 56.287 0.016 0.000 0.957 77 K CB 0.592 33.103 32.500 0.020 0.000 0.939 77 K HN 0.466 nan 8.250 nan 0.000 0.482 78 V N 2.180 122.094 119.914 0.000 0.000 2.482 78 V HA 0.251 4.372 4.120 0.001 0.000 0.295 78 V C -0.642 175.450 176.094 -0.003 0.000 1.026 78 V CA -0.789 61.507 62.300 -0.007 0.000 0.856 78 V CB 1.327 33.133 31.823 -0.027 0.000 1.001 78 V HN 0.935 nan 8.190 nan 0.000 0.424 79 S N 2.993 118.698 115.700 0.009 0.000 2.570 79 S HA 0.911 5.382 4.470 0.001 0.000 0.286 79 S C -0.049 174.557 174.600 0.009 0.000 1.099 79 S CA -0.327 57.893 58.200 0.033 0.000 0.913 79 S CB 2.105 65.334 63.200 0.049 0.000 1.085 79 S HN 1.051 nan 8.310 nan 0.000 0.480 80 G N 0.152 108.962 108.800 0.016 0.000 2.477 80 G HA2 0.645 4.606 3.960 0.001 0.000 0.304 80 G HA3 0.645 4.606 3.960 0.001 0.000 0.304 80 G C -0.495 174.242 174.900 -0.272 0.000 1.175 80 G CA -0.488 44.467 45.100 -0.243 0.000 0.907 80 G HN 1.076 nan 8.290 nan 0.000 0.509 84 T N -0.234 114.433 114.554 0.188 0.000 2.809 84 T HA 0.229 4.580 4.350 0.001 0.000 0.284 84 T C 0.454 175.156 174.700 0.004 0.000 0.992 84 T CA -0.376 61.791 62.100 0.112 0.000 0.957 84 T CB 1.125 70.031 68.868 0.062 0.000 0.942 84 T HN 0.099 nan 8.240 nan 0.000 0.439 85 Y N 1.413 121.622 120.300 -0.150 0.000 2.256 85 Y HA -0.176 4.375 4.550 0.001 0.000 0.288 85 Y C 2.081 177.741 175.900 -0.400 0.000 1.155 85 Y CA 0.935 58.687 58.100 -0.581 0.000 1.203 85 Y CB 0.111 37.989 38.460 -0.970 0.000 0.980 85 Y HN 0.564 nan 8.280 nan 0.000 0.530 86 D N -0.269 120.094 120.400 -0.062 0.000 2.378 86 D HA -0.124 4.516 4.640 0.001 0.000 0.222 86 D C 1.110 177.388 176.300 -0.037 0.000 0.980 86 D CA 0.796 54.777 54.000 -0.031 0.000 0.907 86 D CB -0.353 40.451 40.800 0.007 0.000 0.899 86 D HN 0.340 nan 8.370 nan 0.000 0.527 87 D N -0.269 120.097 120.400 -0.058 0.000 2.392 87 D HA -0.046 4.595 4.640 0.001 0.000 0.228 87 D C 1.917 178.181 176.300 -0.059 0.000 1.003 87 D CA 0.108 54.085 54.000 -0.038 0.000 0.917 87 D CB 0.067 40.861 40.800 -0.009 0.000 0.890 87 D HN 0.312 nan 8.370 nan 0.000 0.532 88 L N 0.515 121.681 121.223 -0.094 0.000 2.275 88 L HA -0.012 4.329 4.340 0.001 0.000 0.215 88 L C 1.166 178.021 176.870 -0.024 0.000 1.119 88 L CA -0.038 54.760 54.840 -0.071 0.000 0.790 88 L CB -0.261 41.751 42.059 -0.078 0.000 0.919 88 L HN -0.093 nan 8.230 nan 0.000 0.443 89 A N 0.123 122.935 122.820 -0.014 0.000 2.567 89 A HA 0.327 4.648 4.320 0.001 0.000 0.240 89 A C 1.451 179.041 177.584 0.009 0.000 1.053 89 A CA 0.681 52.720 52.037 0.003 0.000 0.755 89 A CB -0.415 18.589 19.000 0.007 0.000 0.978 89 A HN 0.590 nan 8.150 nan 0.000 0.507 90 G N 0.893 109.703 108.800 0.017 0.000 2.179 90 G HA2 0.134 4.095 3.960 0.001 0.000 0.260 90 G HA3 0.134 4.095 3.960 0.001 0.000 0.260 90 G C 0.608 175.527 174.900 0.031 0.000 0.977 90 G CA 0.474 45.588 45.100 0.024 0.000 0.641 90 G HN 2.268 nan 8.290 nan 0.000 0.533 91 A N 0.066 122.902 122.820 0.027 0.000 2.511 91 A HA 0.521 4.842 4.320 0.001 0.000 0.242 91 A C 1.145 178.765 177.584 0.059 0.000 1.069 91 A CA 0.952 53.010 52.037 0.036 0.000 0.763 91 A CB 0.297 19.309 19.000 0.020 0.000 1.001 91 A HN 0.265 nan 8.150 nan 0.000 0.498 92 D N 0.647 121.096 120.400 0.082 0.000 2.323 92 D HA 0.133 4.774 4.640 0.001 0.000 0.218 92 D C -0.122 176.274 176.300 0.159 0.000 0.973 92 D CA 1.154 55.232 54.000 0.131 0.000 0.890 92 D CB 0.492 41.378 40.800 0.144 0.000 1.011 92 D HN 0.271 nan 8.370 nan 0.000 0.499 93 V N 1.568 121.556 119.914 0.123 0.000 2.638 93 V HA 0.325 4.445 4.120 0.001 0.000 0.306 93 V C -0.374 175.751 176.094 0.053 0.000 1.052 93 V CA -0.772 61.594 62.300 0.109 0.000 0.885 93 V CB 2.859 34.774 31.823 0.153 0.000 0.999 93 V HN -0.237 nan 8.190 nan 0.000 0.424 94 V N 5.911 125.830 119.914 0.010 0.000 2.487 94 V HA 0.556 4.677 4.120 0.001 0.000 0.298 94 V C -0.443 175.636 176.094 -0.025 0.000 1.028 94 V CA -0.393 61.901 62.300 -0.009 0.000 0.860 94 V CB 1.831 33.638 31.823 -0.026 0.000 0.991 94 V HN 0.704 nan 8.190 nan 0.000 0.427 95 I N 5.045 125.614 120.570 -0.002 0.000 2.382 95 I HA 0.411 4.581 4.170 0.001 0.000 0.286 95 I C -0.549 175.569 176.117 0.003 0.000 1.002 95 I CA -0.722 60.575 61.300 -0.005 0.000 1.135 95 I CB 1.967 39.975 38.000 0.014 0.000 1.288 95 I HN 0.282 nan 8.210 nan 0.000 0.448 96 V N 5.359 125.267 119.914 -0.010 0.000 2.318 96 V HA 0.171 4.292 4.120 0.001 0.000 0.271 96 V C 1.014 177.110 176.094 0.004 0.000 1.030 96 V CA -0.205 62.099 62.300 0.006 0.000 0.844 96 V CB 0.917 32.738 31.823 -0.003 0.000 1.015 96 V HN 0.909 nan 8.190 nan 0.000 0.460 97 T N 0.920 115.481 114.554 0.012 0.000 3.044 97 T HA 0.356 4.706 4.350 0.001 0.000 0.260 97 T C 0.810 175.506 174.700 -0.006 0.000 1.019 97 T CA 0.402 62.505 62.100 0.004 0.000 0.921 97 T CB 0.399 69.266 68.868 -0.002 0.000 1.053 97 T HN 0.696 nan 8.240 nan 0.000 0.533 98 A N 0.740 123.563 122.820 0.005 0.000 2.546 98 A HA 0.629 4.950 4.320 0.001 0.000 0.243 98 A C 1.097 178.660 177.584 -0.035 0.000 1.063 98 A CA 0.543 52.570 52.037 -0.017 0.000 0.757 98 A CB -0.784 18.241 19.000 0.043 0.000 0.991 98 A HN 1.362 nan 8.150 nan 0.000 0.503 99 G N 0.710 109.437 108.800 -0.122 0.000 2.302 99 G HA2 0.358 4.319 3.960 0.001 0.000 0.264 99 G HA3 0.358 4.319 3.960 0.001 0.000 0.264 99 G C -0.896 173.822 174.900 -0.304 0.000 1.335 99 G CA -0.783 44.240 45.100 -0.129 0.000 0.982 99 G HN 0.705 nan 8.290 nan 0.000 0.473 100 F N 0.411 120.374 119.950 0.022 0.000 2.470 100 F HA 0.587 5.116 4.527 0.002 0.000 0.329 100 F C 1.744 177.582 175.800 0.064 0.000 1.072 100 F CA 0.315 58.333 58.000 0.031 0.000 0.989 100 F CB 2.507 41.522 39.000 0.025 0.000 1.193 100 F HN 0.603 nan 8.300 nan 0.000 0.481 101 T N -2.672 112.055 114.554 0.288 0.000 3.014 101 T HA 0.239 4.590 4.350 0.001 0.000 0.250 101 T C 0.151 175.083 174.700 0.386 0.000 1.060 101 T CA 0.066 62.336 62.100 0.283 0.000 1.040 101 T CB -0.066 68.917 68.868 0.192 0.000 0.971 101 T HN 0.662 nan 8.240 nan 0.000 0.497 102 K N 0.807 121.392 120.400 0.308 0.000 2.228 102 K HA 0.584 4.905 4.320 0.001 0.000 0.261 102 K C -0.103 176.565 176.600 0.115 0.000 0.941 102 K CA -0.452 55.999 56.287 0.274 0.000 0.792 102 K CB 0.553 33.232 32.500 0.298 0.000 1.495 102 K HN 0.042 nan 8.250 nan 0.000 0.387 106 E N 0.114 120.379 120.200 0.108 0.000 2.451 106 E HA 0.052 4.402 4.350 0.001 0.000 0.194 106 E C -0.451 176.217 176.600 0.114 0.000 1.027 106 E CA -0.682 55.770 56.400 0.086 0.000 0.914 106 E CB -0.048 29.678 29.700 0.042 0.000 1.054 106 E HN 0.219 nan 8.360 nan 0.000 0.461 107 W N 3.014 124.311 121.300 -0.006 0.000 2.322 107 W HA 0.098 4.759 4.660 0.001 0.000 0.328 107 W C -0.350 176.163 176.519 -0.011 0.000 1.395 107 W CA 0.475 57.817 57.345 -0.006 0.000 1.267 107 W CB 0.445 29.904 29.460 -0.001 0.000 1.259 107 W HN -0.017 nan 8.180 nan 0.000 0.560 108 N N 5.063 123.339 118.700 -0.706 0.000 2.336 108 N HA 0.205 4.945 4.740 0.001 0.000 0.290 108 N C 0.649 175.618 175.510 -0.901 0.000 1.058 108 N CA -0.561 52.054 53.050 -0.724 0.000 0.865 108 N CB 1.350 39.643 38.487 -0.323 0.000 1.581 108 N HN 0.617 nan 8.380 nan 0.000 0.480 109 R N 1.027 120.989 120.500 -0.896 0.000 2.127 109 R HA -0.095 4.246 4.340 0.001 0.000 0.238 109 R C 0.400 176.510 176.300 -0.318 0.000 1.134 109 R CA 1.371 57.129 56.100 -0.570 0.000 0.975 109 R CB 0.109 30.189 30.300 -0.367 0.000 0.865 109 R HN 0.548 nan 8.270 nan 0.000 0.447 110 D N 0.679 120.913 120.400 -0.276 0.000 2.178 110 D HA -0.141 4.500 4.640 0.001 0.000 0.201 110 D C 1.055 177.260 176.300 -0.159 0.000 0.980 110 D CA 1.110 55.004 54.000 -0.177 0.000 0.842 110 D CB -0.252 40.459 40.800 -0.149 0.000 0.948 110 D HN 0.164 nan 8.370 nan 0.000 0.472 111 D N -0.124 120.157 120.400 -0.199 0.000 2.371 111 D HA -0.020 4.621 4.640 0.001 0.000 0.221 111 D C 1.728 177.950 176.300 -0.130 0.000 0.986 111 D CA 0.157 54.064 54.000 -0.155 0.000 0.899 111 D CB 0.132 40.833 40.800 -0.165 0.000 0.902 111 D HN 0.301 nan 8.370 nan 0.000 0.530 112 L N 0.211 121.359 121.223 -0.125 0.000 2.591 112 L HA 0.035 4.375 4.340 0.001 0.000 0.228 112 L C 2.005 178.854 176.870 -0.035 0.000 1.133 112 L CA -0.162 54.642 54.840 -0.059 0.000 0.880 112 L CB 0.027 42.074 42.059 -0.021 0.000 1.033 112 L HN 0.002 nan 8.230 nan 0.000 0.450 113 L N 1.954 123.143 121.223 -0.056 0.000 2.017 113 L HA -0.078 4.263 4.340 0.001 0.000 0.208 113 L C -0.358 176.493 176.870 -0.030 0.000 1.073 113 L CA 2.189 57.005 54.840 -0.040 0.000 0.745 113 L CB -1.266 40.763 42.059 -0.050 0.000 0.894 113 L HN 0.114 nan 8.230 nan 0.000 0.432 114 P HA -0.083 nan 4.420 nan 0.000 0.225 114 P C 1.728 179.005 177.300 -0.038 0.000 1.156 114 P CA 1.101 64.175 63.100 -0.044 0.000 0.787 114 P CB 0.098 31.761 31.700 -0.061 0.000 0.802 115 L N -0.245 120.951 121.223 -0.044 0.000 2.209 115 L HA 0.056 4.396 4.340 0.001 0.000 0.207 115 L C 1.880 178.838 176.870 0.148 0.000 1.094 115 L CA 1.480 56.301 54.840 -0.032 0.000 0.790 115 L CB -1.180 40.772 42.059 -0.179 0.000 0.932 115 L HN -0.057 nan 8.230 nan 0.000 0.447 116 N N -0.631 118.137 118.700 0.113 0.000 2.220 116 N HA -0.016 4.725 4.740 0.001 0.000 0.195 116 N C 1.370 176.909 175.510 0.048 0.000 1.123 116 N CA 0.538 53.657 53.050 0.114 0.000 0.874 116 N CB -0.181 38.368 38.487 0.104 0.000 0.995 116 N HN 0.463 nan 8.380 nan 0.000 0.498 117 N N 1.647 120.360 118.700 0.022 0.000 2.018 117 N HA -0.235 4.505 4.740 0.001 0.000 0.196 117 N C 1.597 177.089 175.510 -0.030 0.000 1.043 117 N CA 1.461 54.506 53.050 -0.008 0.000 0.856 117 N CB -0.299 38.180 38.487 -0.014 0.000 1.042 117 N HN -0.111 nan 8.380 nan 0.000 0.423 118 K N 0.634 121.022 120.400 -0.020 0.000 2.211 118 K HA 0.122 4.443 4.320 0.001 0.000 0.203 118 K C 1.705 178.286 176.600 -0.033 0.000 1.050 118 K CA 0.882 57.142 56.287 -0.044 0.000 0.945 118 K CB -0.439 32.050 32.500 -0.018 0.000 0.732 118 K HN 0.474 nan 8.250 nan 0.000 0.451 119 I N 0.227 120.805 120.570 0.014 0.000 2.226 119 I HA -0.273 3.898 4.170 0.001 0.000 0.245 119 I C 2.013 178.135 176.117 0.009 0.000 1.100 119 I CA 0.958 62.282 61.300 0.041 0.000 1.374 119 I CB -0.286 37.754 38.000 0.067 0.000 1.057 119 I HN 0.137 nan 8.210 nan 0.000 0.413 120 M N 0.142 119.730 119.600 -0.020 0.000 2.117 120 M HA -0.171 4.310 4.480 0.001 0.000 0.262 120 M C 2.449 178.685 176.300 -0.107 0.000 1.065 120 M CA 1.887 57.163 55.300 -0.041 0.000 1.114 120 M CB -0.976 31.602 32.600 -0.037 0.000 1.361 120 M HN 0.231 nan 8.290 nan 0.000 0.408 121 I N -0.000 120.444 120.570 -0.211 0.000 2.179 121 I HA -0.304 3.866 4.170 0.001 0.000 0.242 121 I C 2.552 178.509 176.117 -0.267 0.000 1.088 121 I CA 1.484 62.535 61.300 -0.414 0.000 1.357 121 I CB -0.448 37.224 38.000 -0.546 0.000 1.051 121 I HN 0.388 nan 8.210 nan 0.000 0.409 122 E N 1.505 121.593 120.200 -0.187 0.000 2.051 122 E HA -0.232 4.119 4.350 0.001 0.000 0.192 122 E C 2.295 178.756 176.600 -0.232 0.000 0.991 122 E CA 1.478 57.756 56.400 -0.203 0.000 0.799 122 E CB -0.050 29.604 29.700 -0.076 0.000 0.748 122 E HN 0.446 nan 8.360 nan 0.000 0.449 123 I N 0.586 121.105 120.570 -0.085 0.000 2.252 123 I HA -0.164 4.007 4.170 0.001 0.000 0.245 123 I C 2.538 178.616 176.117 -0.066 0.000 1.102 123 I CA 1.040 62.329 61.300 -0.019 0.000 1.385 123 I CB -0.588 37.454 38.000 0.071 0.000 1.064 123 I HN 0.279 nan 8.210 nan 0.000 0.414 124 G N 0.715 109.471 108.800 -0.073 0.000 2.446 124 G HA2 -0.235 3.725 3.960 0.001 0.000 0.217 124 G HA3 -0.235 3.725 3.960 0.001 0.000 0.217 124 G C 1.734 176.581 174.900 -0.088 0.000 1.168 124 G CA 0.916 45.990 45.100 -0.044 0.000 0.771 124 G HN 0.498 nan 8.290 nan 0.000 0.551 125 G N -0.074 108.616 108.800 -0.183 0.000 2.442 125 G HA2 -0.207 3.754 3.960 0.001 0.000 0.219 125 G HA3 -0.207 3.754 3.960 0.001 0.000 0.219 125 G C 1.538 176.266 174.900 -0.287 0.000 1.141 125 G CA 1.259 46.206 45.100 -0.255 0.000 0.763 125 G HN 0.622 nan 8.290 nan 0.000 0.554 126 H N -0.216 118.733 119.070 -0.201 0.000 2.395 126 H HA 0.140 4.696 4.556 0.001 0.000 0.299 126 H C 2.577 177.835 175.328 -0.116 0.000 1.070 126 H CA 0.850 56.777 56.048 -0.201 0.000 1.356 126 H CB 0.063 29.613 29.762 -0.354 0.000 1.401 126 H HN 0.303 nan 8.280 nan 0.000 0.524 127 I N 0.710 121.284 120.570 0.007 0.000 2.179 127 I HA -0.269 3.901 4.170 0.001 0.000 0.242 127 I C 2.466 178.578 176.117 -0.008 0.000 1.088 127 I CA 1.302 62.599 61.300 -0.004 0.000 1.357 127 I CB -0.166 37.826 38.000 -0.013 0.000 1.051 127 I HN 0.185 nan 8.210 nan 0.000 0.409 128 K N 1.307 121.692 120.400 -0.025 0.000 2.063 128 K HA -0.268 4.053 4.320 0.001 0.000 0.208 128 K C 2.199 178.789 176.600 -0.016 0.000 1.048 128 K CA 1.742 58.016 56.287 -0.023 0.000 0.928 128 K CB -0.008 32.469 32.500 -0.038 0.000 0.713 128 K HN 0.123 nan 8.250 nan 0.000 0.442 129 K N -0.144 120.245 120.400 -0.019 0.000 2.076 129 K HA -0.047 4.274 4.320 0.001 0.000 0.204 129 K C 1.633 178.239 176.600 0.010 0.000 1.051 129 K CA 1.373 57.657 56.287 -0.005 0.000 0.949 129 K CB 0.121 32.619 32.500 -0.003 0.000 0.726 129 K HN 0.143 nan 8.250 nan 0.000 0.443 130 N N -0.352 118.358 118.700 0.017 0.000 2.387 130 N HA 0.033 4.773 4.740 0.001 0.000 0.176 130 N C 0.078 175.596 175.510 0.013 0.000 1.022 130 N CA 0.888 53.948 53.050 0.016 0.000 0.883 130 N CB 0.593 39.089 38.487 0.015 0.000 1.019 130 N HN 0.343 nan 8.380 nan 0.000 0.435 131 C N -1.011 118.296 119.300 0.011 0.000 2.880 131 C HA 0.414 4.875 4.460 0.001 0.000 0.320 131 C C 0.734 175.736 174.990 0.019 0.000 1.176 131 C CA -1.371 57.657 59.018 0.017 0.000 1.390 131 C CB 0.211 27.960 27.740 0.015 0.000 1.846 131 C HN 0.394 nan 8.230 nan 0.000 0.478 132 N N 0.612 119.339 118.700 0.045 0.000 2.048 132 N HA -0.246 4.495 4.740 0.001 0.000 0.229 132 N C 0.713 176.276 175.510 0.089 0.000 1.384 132 N CA 1.146 54.236 53.050 0.067 0.000 0.812 132 N CB -0.297 38.229 38.487 0.066 0.000 1.303 132 N HN 1.103 nan 8.380 nan 0.000 0.639 133 A N 0.153 123.013 122.820 0.067 0.000 2.366 133 A HA 0.416 4.737 4.320 0.001 0.000 0.249 133 A C -0.089 177.533 177.584 0.062 0.000 1.084 133 A CA -0.322 51.760 52.037 0.075 0.000 0.794 133 A CB 0.269 19.292 19.000 0.039 0.000 1.034 133 A HN 0.241 nan 8.150 nan 0.000 0.491 134 F N 2.251 122.116 119.950 -0.143 0.000 2.411 134 F HA 0.543 5.071 4.527 0.001 0.000 0.350 134 F C -0.447 175.227 175.800 -0.210 0.000 1.114 134 F CA -1.021 56.789 58.000 -0.316 0.000 1.135 134 F CB 0.684 39.117 39.000 -0.946 0.000 1.120 134 F HN 0.293 nan 8.300 nan 0.000 0.495 135 I N 7.791 127.915 120.570 -0.742 0.000 2.404 135 I HA 0.379 4.550 4.170 0.001 0.000 0.293 135 I C -0.391 175.390 176.117 -0.560 0.000 0.992 135 I CA -0.820 60.199 61.300 -0.467 0.000 1.149 135 I CB 1.462 39.299 38.000 -0.272 0.000 1.315 135 I HN 0.512 nan 8.210 nan 0.000 0.446 136 I N 5.896 126.292 120.570 -0.290 0.000 2.418 136 I HA 0.392 4.563 4.170 0.001 0.000 0.287 136 I C -0.374 175.676 176.117 -0.112 0.000 1.008 136 I CA -0.798 60.392 61.300 -0.184 0.000 1.104 136 I CB 2.178 40.138 38.000 -0.067 0.000 1.264 136 I HN 0.149 nan 8.210 nan 0.000 0.438 137 V N 7.161 127.012 119.914 -0.106 0.000 2.472 137 V HA 0.301 4.422 4.120 0.001 0.000 0.290 137 V C 0.553 176.612 176.094 -0.058 0.000 1.037 137 V CA -0.265 61.987 62.300 -0.079 0.000 0.908 137 V CB 1.909 33.669 31.823 -0.104 0.000 0.985 137 V HN 0.628 nan 8.190 nan 0.000 0.454 138 V N 1.682 121.574 119.914 -0.037 0.000 3.250 138 V HA 0.043 4.164 4.120 0.001 0.000 0.240 138 V C 1.039 177.133 176.094 -0.000 0.000 1.275 138 V CA 0.423 62.708 62.300 -0.025 0.000 1.206 138 V CB 0.391 32.207 31.823 -0.012 0.000 0.976 138 V HN 0.913 nan 8.190 nan 0.000 0.467 139 T N 2.755 117.313 114.554 0.006 0.000 2.867 139 T HA -0.042 4.309 4.350 0.001 0.000 0.290 139 T C 0.089 174.809 174.700 0.034 0.000 1.025 139 T CA 0.801 62.917 62.100 0.027 0.000 1.146 139 T CB -0.258 68.621 68.868 0.019 0.000 1.024 139 T HN 0.423 nan 8.240 nan 0.000 0.519 140 N N 3.580 122.317 118.700 0.062 0.000 2.508 140 N HA 0.316 5.056 4.740 0.001 0.000 0.285 140 N C -2.508 173.013 175.510 0.018 0.000 1.144 140 N CA -1.730 51.353 53.050 0.054 0.000 0.978 140 N CB 0.855 39.392 38.487 0.083 0.000 1.180 140 N HN 0.363 nan 8.380 nan 0.000 0.484 141 P HA -0.012 nan 4.420 nan 0.000 0.281 141 P C 0.689 177.990 177.300 0.002 0.000 1.286 141 P CA 0.001 63.095 63.100 -0.009 0.000 0.772 141 P CB 1.380 33.053 31.700 -0.045 0.000 0.862 142 V N 3.946 123.883 119.914 0.038 0.000 2.332 142 V HA -0.228 3.893 4.120 0.001 0.000 0.248 142 V C 1.603 177.680 176.094 -0.029 0.000 1.055 142 V CA 2.131 64.436 62.300 0.008 0.000 1.038 142 V CB -0.722 31.114 31.823 0.022 0.000 0.651 142 V HN 0.470 nan 8.190 nan 0.000 0.450 143 D N -0.543 119.852 120.400 -0.008 0.000 2.219 143 D HA -0.108 4.532 4.640 0.001 0.000 0.205 143 D C 2.094 178.361 176.300 -0.054 0.000 0.970 143 D CA 1.519 55.511 54.000 -0.014 0.000 0.851 143 D CB 0.100 40.903 40.800 0.004 0.000 0.943 143 D HN 0.486 nan 8.370 nan 0.000 0.488 144 V N 1.376 121.258 119.914 -0.054 0.000 2.302 144 V HA -0.181 3.940 4.120 0.001 0.000 0.243 144 V C 2.529 178.566 176.094 -0.095 0.000 1.036 144 V CA 0.958 63.222 62.300 -0.060 0.000 1.020 144 V CB -0.291 31.509 31.823 -0.039 0.000 0.657 144 V HN 0.128 nan 8.190 nan 0.000 0.453 145 M N -0.187 119.363 119.600 -0.084 0.000 2.149 145 M HA -0.128 4.352 4.480 0.001 0.000 0.261 145 M C 2.377 178.585 176.300 -0.153 0.000 1.064 145 M CA 1.535 56.784 55.300 -0.085 0.000 1.102 145 M CB -1.309 31.261 32.600 -0.051 0.000 1.369 145 M HN 0.348 nan 8.290 nan 0.000 0.408 146 V N 0.225 119.995 119.914 -0.240 0.000 2.343 146 V HA -0.282 3.838 4.120 0.001 0.000 0.247 146 V C 2.348 178.062 176.094 -0.633 0.000 1.051 146 V CA 2.255 64.318 62.300 -0.395 0.000 1.036 146 V CB -0.405 31.162 31.823 -0.427 0.000 0.654 146 V HN 0.599 nan 8.190 nan 0.000 0.451 147 Q N -1.052 118.316 119.800 -0.721 0.000 2.123 147 Q HA -0.175 4.165 4.340 0.001 0.000 0.199 147 Q C 2.152 178.058 176.000 -0.157 0.000 0.966 147 Q CA 1.864 57.315 55.803 -0.587 0.000 0.845 147 Q CB -0.134 28.452 28.738 -0.253 0.000 0.907 147 Q HN 0.615 nan 8.270 nan 0.000 0.439 148 L N 0.429 121.589 121.223 -0.106 0.000 2.017 148 L HA -0.166 4.175 4.340 0.001 0.000 0.208 148 L C 2.104 179.020 176.870 0.077 0.000 1.073 148 L CA 1.454 56.310 54.840 0.026 0.000 0.745 148 L CB -0.651 41.425 42.059 0.028 0.000 0.894 148 L HN 0.368 nan 8.230 nan 0.000 0.432 149 L N -1.008 120.210 121.223 -0.008 0.000 2.093 149 L HA -0.242 4.099 4.340 0.001 0.000 0.208 149 L C 2.605 179.493 176.870 0.030 0.000 1.085 149 L CA 1.982 56.827 54.840 0.008 0.000 0.755 149 L CB -0.924 41.109 42.059 -0.043 0.000 0.904 149 L HN 0.538 nan 8.230 nan 0.000 0.435 150 H N -0.881 118.121 119.070 -0.113 0.000 2.319 150 H HA -0.204 4.352 4.556 0.001 0.000 0.299 150 H C 1.964 177.271 175.328 -0.034 0.000 1.092 150 H CA 2.096 58.114 56.048 -0.049 0.000 1.302 150 H CB 0.232 29.998 29.762 0.007 0.000 1.373 150 H HN 0.523 nan 8.280 nan 0.000 0.497 151 Q N -0.603 119.069 119.800 -0.215 0.000 2.079 151 Q HA -0.141 4.200 4.340 0.001 0.000 0.200 151 Q C 2.084 177.860 176.000 -0.372 0.000 0.974 151 Q CA 1.013 56.594 55.803 -0.370 0.000 0.840 151 Q CB -0.017 28.524 28.738 -0.328 0.000 0.898 151 Q HN 0.718 nan 8.270 nan 0.000 0.430 152 H N -0.510 118.494 119.070 -0.109 0.000 2.512 152 H HA 0.048 4.605 4.556 0.001 0.000 0.279 152 H C 2.320 177.592 175.328 -0.094 0.000 0.999 152 H CA 1.392 57.381 56.048 -0.097 0.000 1.283 152 H CB 0.409 30.117 29.762 -0.089 0.000 1.421 152 H HN 0.270 nan 8.280 nan 0.000 0.554 153 S N -0.860 114.843 115.700 0.005 0.000 2.458 153 S HA 0.116 4.587 4.470 0.001 0.000 0.223 153 S C 1.911 176.493 174.600 -0.029 0.000 1.019 153 S CA 0.709 58.903 58.200 -0.011 0.000 0.937 153 S CB 0.300 63.501 63.200 0.002 0.000 0.788 153 S HN 0.498 nan 8.310 nan 0.000 0.511 154 G N 1.164 109.924 108.800 -0.067 0.000 2.184 154 G HA2 -0.279 3.682 3.960 0.001 0.000 0.264 154 G HA3 -0.279 3.682 3.960 0.001 0.000 0.264 154 G C 0.283 175.178 174.900 -0.008 0.000 0.975 154 G CA 0.348 45.406 45.100 -0.070 0.000 0.642 154 G HN 1.623 nan 8.290 nan 0.000 0.536 155 V N -1.496 118.449 119.914 0.051 0.000 2.924 155 V HA 0.663 4.784 4.120 0.001 0.000 0.305 155 V C -1.137 175.062 176.094 0.175 0.000 1.073 155 V CA -1.696 60.661 62.300 0.096 0.000 1.098 155 V CB 0.576 32.446 31.823 0.078 0.000 1.000 155 V HN 0.114 nan 8.190 nan 0.000 0.484 156 P HA 0.168 nan 4.420 nan 0.000 0.269 156 P C 0.566 177.946 177.300 0.135 0.000 1.215 156 P CA -0.340 62.846 63.100 0.145 0.000 0.780 156 P CB 0.341 32.099 31.700 0.097 0.000 0.898 157 K N 2.442 122.903 120.400 0.103 0.000 2.280 157 K HA -0.167 4.154 4.320 0.001 0.000 0.202 157 K C 0.859 177.424 176.600 -0.059 0.000 1.047 157 K CA 1.508 57.744 56.287 -0.084 0.000 0.942 157 K CB -0.547 31.894 32.500 -0.099 0.000 0.739 157 K HN 0.395 nan 8.250 nan 0.000 0.457 158 N N 0.779 119.495 118.700 0.025 0.000 2.461 158 N HA -0.054 4.687 4.740 0.001 0.000 0.188 158 N C 0.501 176.105 175.510 0.158 0.000 1.134 158 N CA 0.293 53.389 53.050 0.077 0.000 0.878 158 N CB 0.317 38.858 38.487 0.090 0.000 0.972 158 N HN 0.115 nan 8.380 nan 0.000 0.456 159 K N 0.468 120.924 120.400 0.093 0.000 2.387 159 K HA 0.333 4.654 4.320 0.001 0.000 0.203 159 K C -0.191 176.230 176.600 -0.299 0.000 1.030 159 K CA -0.198 56.129 56.287 0.067 0.000 1.099 159 K CB 1.180 33.737 32.500 0.095 0.000 0.863 159 K HN 0.269 nan 8.250 nan 0.000 0.529 160 I N 1.309 121.738 120.570 -0.236 0.000 2.569 160 I HA 0.410 4.580 4.170 0.001 0.000 0.290 160 I C -1.310 174.727 176.117 -0.133 0.000 1.088 160 I CA -1.129 59.997 61.300 -0.290 0.000 1.047 160 I CB 1.426 39.360 38.000 -0.111 0.000 1.237 160 I HN -0.037 nan 8.210 nan 0.000 0.421 161 I N 3.581 124.038 120.570 -0.188 0.000 3.174 161 I HA 0.905 5.075 4.170 0.001 0.000 0.313 161 I C -0.611 175.487 176.117 -0.032 0.000 1.155 161 I CA -0.911 60.387 61.300 -0.005 0.000 0.977 161 I CB 2.130 40.150 38.000 0.034 0.000 1.248 161 I HN 0.554 nan 8.210 nan 0.000 0.453 162 G N 2.197 111.012 108.800 0.027 0.000 2.448 162 G HA2 0.582 4.543 3.960 0.001 0.000 0.324 162 G HA3 0.582 4.543 3.960 0.001 0.000 0.324 162 G C -1.349 173.538 174.900 -0.022 0.000 1.203 162 G CA -0.790 44.300 45.100 -0.018 0.000 0.954 162 G HN 0.657 nan 8.290 nan 0.000 0.480 163 L N 2.222 123.409 121.223 -0.060 0.000 2.416 163 L HA 0.627 4.968 4.340 0.001 0.000 0.272 163 L C 0.909 177.669 176.870 -0.185 0.000 1.161 163 L CA 1.717 56.497 54.840 -0.100 0.000 0.845 163 L CB 1.028 43.019 42.059 -0.114 0.000 1.119 163 L HN 0.791 nan 8.230 nan 0.000 0.464 164 G N 2.445 111.137 108.800 -0.179 0.000 4.103 164 G HA2 0.071 4.032 3.960 0.001 0.000 0.123 164 G HA3 0.071 4.032 3.960 0.001 0.000 0.123 164 G C 0.828 175.680 174.900 -0.080 0.000 1.189 164 G CA 0.237 45.203 45.100 -0.223 0.000 1.111 164 G HN 0.891 nan 8.290 nan 0.000 0.399 165 G N 0.940 109.727 108.800 -0.022 0.000 2.442 165 G HA2 -0.050 3.910 3.960 0.001 0.000 0.219 165 G HA3 -0.050 3.910 3.960 0.001 0.000 0.219 165 G C 1.756 176.636 174.900 -0.035 0.000 1.141 165 G CA 2.114 47.206 45.100 -0.013 0.000 0.763 165 G HN 0.607 nan 8.290 nan 0.000 0.554 166 V N 0.628 120.518 119.914 -0.040 0.000 2.343 166 V HA -0.151 3.970 4.120 0.001 0.000 0.247 166 V C 2.650 178.716 176.094 -0.047 0.000 1.051 166 V CA 1.734 64.009 62.300 -0.043 0.000 1.036 166 V CB -0.459 31.346 31.823 -0.030 0.000 0.654 166 V HN 0.385 nan 8.190 nan 0.000 0.451 167 L N 0.257 121.448 121.223 -0.052 0.000 2.023 167 L HA -0.105 4.235 4.340 0.001 0.000 0.205 167 L C 2.162 179.024 176.870 -0.014 0.000 1.073 167 L CA 2.051 56.865 54.840 -0.043 0.000 0.745 167 L CB -0.956 41.066 42.059 -0.062 0.000 0.900 167 L HN 0.269 nan 8.230 nan 0.000 0.435 168 D N -0.589 119.825 120.400 0.023 0.000 2.104 168 D HA -0.193 4.448 4.640 0.001 0.000 0.194 168 D C 2.121 178.411 176.300 -0.017 0.000 0.994 168 D CA 2.183 56.209 54.000 0.043 0.000 0.830 168 D CB -0.371 40.479 40.800 0.082 0.000 0.959 168 D HN 0.593 nan 8.370 nan 0.000 0.452 169 T N -0.904 113.627 114.554 -0.039 0.000 2.951 169 T HA -0.116 4.234 4.350 0.001 0.000 0.268 169 T C 2.074 176.736 174.700 -0.064 0.000 1.073 169 T CA 1.544 63.609 62.100 -0.060 0.000 1.134 169 T CB -0.313 68.502 68.868 -0.088 0.000 0.884 169 T HN 0.115 nan 8.240 nan 0.000 0.479 170 S N 2.095 117.755 115.700 -0.067 0.000 2.383 170 S HA -0.163 4.308 4.470 0.001 0.000 0.229 170 S C 2.206 176.732 174.600 -0.123 0.000 1.030 170 S CA 0.759 58.913 58.200 -0.077 0.000 1.002 170 S CB -0.492 62.659 63.200 -0.082 0.000 0.829 170 S HN 0.616 nan 8.310 nan 0.000 0.467 171 R N 0.357 120.756 120.500 -0.169 0.000 2.062 171 R HA 0.152 4.493 4.340 0.001 0.000 0.229 171 R C 2.449 178.509 176.300 -0.399 0.000 1.128 171 R CA 1.234 57.109 56.100 -0.375 0.000 0.960 171 R CB -0.740 29.433 30.300 -0.213 0.000 0.855 171 R HN 0.380 nan 8.270 nan 0.000 0.432 172 L N 1.755 122.914 121.223 -0.107 0.000 2.017 172 L HA -0.171 4.170 4.340 0.001 0.000 0.208 172 L C 1.708 178.593 176.870 0.026 0.000 1.073 172 L CA 1.885 56.746 54.840 0.036 0.000 0.745 172 L CB -0.334 41.742 42.059 0.027 0.000 0.894 172 L HN -0.016 nan 8.230 nan 0.000 0.432 173 K N -1.729 118.661 120.400 -0.016 0.000 2.032 173 K HA -0.258 4.063 4.320 0.001 0.000 0.209 173 K C 2.155 178.749 176.600 -0.010 0.000 1.048 173 K CA 2.078 58.361 56.287 -0.007 0.000 0.927 173 K CB -0.595 31.898 32.500 -0.011 0.000 0.712 173 K HN 0.328 nan 8.250 nan 0.000 0.441 174 Y N 0.569 120.775 120.300 -0.156 0.000 2.097 174 Y HA -0.292 4.258 4.550 0.001 0.000 0.282 174 Y C 1.886 177.762 175.900 -0.040 0.000 1.152 174 Y CA 1.551 59.561 58.100 -0.150 0.000 1.136 174 Y CB -0.469 37.839 38.460 -0.253 0.000 0.975 174 Y HN 0.114 nan 8.280 nan 0.000 0.498 175 Y N -0.762 119.539 120.300 0.002 0.000 2.181 175 Y HA -0.274 4.276 4.550 0.001 0.000 0.288 175 Y C 2.504 178.346 175.900 -0.098 0.000 1.146 175 Y CA 1.087 59.158 58.100 -0.048 0.000 1.164 175 Y CB -0.343 38.151 38.460 0.056 0.000 0.982 175 Y HN 0.094 nan 8.280 nan 0.000 0.515 176 I N -0.164 120.457 120.570 0.084 0.000 2.252 176 I HA -0.304 3.866 4.170 0.001 0.000 0.245 176 I C 2.608 178.676 176.117 -0.081 0.000 1.102 176 I CA 1.537 62.841 61.300 0.007 0.000 1.385 176 I CB -0.476 37.531 38.000 0.012 0.000 1.064 176 I HN 0.245 nan 8.210 nan 0.000 0.414 177 S N 0.344 115.962 115.700 -0.136 0.000 2.399 177 S HA -0.241 4.229 4.470 0.001 0.000 0.231 177 S C 1.898 176.383 174.600 -0.192 0.000 1.022 177 S CA 1.044 59.143 58.200 -0.168 0.000 0.983 177 S CB -0.434 62.660 63.200 -0.176 0.000 0.803 177 S HN 0.509 nan 8.310 nan 0.000 0.480 178 Q N 0.686 120.328 119.800 -0.263 0.000 2.123 178 Q HA -0.013 4.327 4.340 0.001 0.000 0.199 178 Q C 2.181 178.124 176.000 -0.095 0.000 0.966 178 Q CA 1.414 57.090 55.803 -0.211 0.000 0.845 178 Q CB -0.173 28.427 28.738 -0.230 0.000 0.907 178 Q HN 0.566 nan 8.270 nan 0.000 0.439 179 K N 1.175 121.534 120.400 -0.068 0.000 2.057 179 K HA -0.078 4.243 4.320 0.001 0.000 0.206 179 K C 1.518 178.104 176.600 -0.022 0.000 1.050 179 K CA 1.238 57.505 56.287 -0.032 0.000 0.935 179 K CB -0.093 32.397 32.500 -0.017 0.000 0.715 179 K HN 0.135 nan 8.250 nan 0.000 0.439 180 L N 0.387 121.586 121.223 -0.040 0.000 2.567 180 L HA 0.122 4.462 4.340 0.001 0.000 0.225 180 L C 0.084 176.953 176.870 -0.003 0.000 1.119 180 L CA -0.043 54.789 54.840 -0.015 0.000 0.871 180 L CB -0.320 41.692 42.059 -0.079 0.000 1.036 180 L HN 0.336 nan 8.230 nan 0.000 0.459 181 N N 1.190 119.873 118.700 -0.028 0.000 2.727 181 N HA -0.141 4.600 4.740 0.001 0.000 0.251 181 N C -0.573 174.932 175.510 -0.009 0.000 1.040 181 N CA 0.885 53.923 53.050 -0.019 0.000 0.712 181 N CB -0.684 37.804 38.487 0.002 0.000 0.912 181 N HN 0.271 nan 8.380 nan 0.000 0.545 182 V N -3.319 116.577 119.914 -0.030 0.000 3.074 182 V HA 0.545 4.665 4.120 0.001 0.000 0.314 182 V C 1.011 177.091 176.094 -0.023 0.000 1.117 182 V CA -1.207 61.083 62.300 -0.017 0.000 1.014 182 V CB 2.020 33.828 31.823 -0.025 0.000 1.057 182 V HN 0.263 nan 8.190 nan 0.000 0.438 183 C N 3.969 123.267 119.300 -0.004 0.000 2.590 183 C HA 0.291 4.751 4.460 0.001 0.000 0.411 183 C C -0.365 174.627 174.990 0.004 0.000 1.420 183 C CA -0.046 58.977 59.018 0.008 0.000 1.643 183 C CB 0.233 27.983 27.740 0.016 0.000 2.528 183 C HN 0.919 nan 8.230 nan 0.000 0.606 184 P HA -0.164 nan 4.420 nan 0.000 0.216 184 P C 1.601 178.919 177.300 0.029 0.000 1.157 184 P CA 1.559 64.687 63.100 0.047 0.000 0.880 184 P CB -0.065 31.741 31.700 0.175 0.000 0.791 185 R N -0.622 119.895 120.500 0.028 0.000 2.285 185 R HA -0.090 4.251 4.340 0.001 0.000 0.213 185 R C 1.162 177.466 176.300 0.007 0.000 1.068 185 R CA 0.918 57.027 56.100 0.015 0.000 1.004 185 R CB -0.474 29.834 30.300 0.015 0.000 0.873 185 R HN 0.085 nan 8.270 nan 0.000 0.467 186 D N -0.408 119.994 120.400 0.003 0.000 2.348 186 D HA -0.033 4.608 4.640 0.001 0.000 0.216 186 D C -0.128 176.162 176.300 -0.018 0.000 0.970 186 D CA 0.563 54.562 54.000 -0.002 0.000 0.889 186 D CB 0.298 41.098 40.800 -0.001 0.000 0.912 186 D HN -0.028 nan 8.370 nan 0.000 0.524 187 V N 1.272 121.169 119.914 -0.028 0.000 2.432 187 V HA 0.198 4.319 4.120 0.001 0.000 0.275 187 V C 0.229 176.316 176.094 -0.011 0.000 1.043 187 V CA -0.635 61.643 62.300 -0.037 0.000 0.925 187 V CB 1.297 33.090 31.823 -0.050 0.000 0.985 187 V HN -0.040 nan 8.190 nan 0.000 0.466 188 N N 2.235 120.940 118.700 0.008 0.000 2.319 188 N HA 0.840 5.581 4.740 0.001 0.000 0.305 188 N C -0.837 174.699 175.510 0.043 0.000 1.103 188 N CA -0.275 52.784 53.050 0.015 0.000 0.815 188 N CB 1.891 40.405 38.487 0.046 0.000 1.288 188 N HN 0.900 nan 8.380 nan 0.000 0.493 189 A N 1.686 124.493 122.820 -0.021 0.000 2.608 189 A HA 0.390 4.711 4.320 0.001 0.000 0.292 189 A C -2.016 175.467 177.584 -0.168 0.000 1.066 189 A CA -0.607 51.451 52.037 0.034 0.000 0.676 189 A CB 1.197 20.217 19.000 0.034 0.000 1.277 189 A HN 0.750 nan 8.150 nan 0.000 0.413 190 H N 0.543 119.629 119.070 0.028 0.000 2.609 190 H HA 0.583 5.140 4.556 0.001 0.000 0.344 190 H C -1.292 174.005 175.328 -0.053 0.000 1.040 190 H CA -0.240 55.792 56.048 -0.027 0.000 1.216 190 H CB 1.678 31.381 29.762 -0.098 0.000 1.529 190 H HN 0.507 nan 8.280 nan 0.000 0.519 191 I N 3.979 124.554 120.570 0.008 0.000 2.466 191 I HA 0.286 4.457 4.170 0.001 0.000 0.289 191 I C 0.098 176.210 176.117 -0.008 0.000 1.026 191 I CA -0.922 60.362 61.300 -0.027 0.000 1.078 191 I CB 1.912 39.879 38.000 -0.055 0.000 1.249 191 I HN 0.296 nan 8.210 nan 0.000 0.429 192 V N 2.055 121.955 119.914 -0.025 0.000 3.156 192 V HA 1.011 5.132 4.120 0.001 0.000 0.311 192 V C 0.487 176.469 176.094 -0.186 0.000 1.208 192 V CA 0.309 62.591 62.300 -0.030 0.000 1.063 192 V CB 1.092 32.945 31.823 0.050 0.000 1.098 192 V HN 0.970 nan 8.190 nan 0.000 0.452 193 G N 0.140 108.714 108.800 -0.378 0.000 4.890 193 G HA2 0.238 4.199 3.960 0.001 0.000 0.221 193 G HA3 0.238 4.199 3.960 0.001 0.000 0.221 193 G C 0.398 175.018 174.900 -0.467 0.000 1.472 193 G CA 0.583 45.151 45.100 -0.887 0.000 0.962 193 G HN 2.642 nan 8.290 nan 0.000 0.671 194 A N -1.060 121.597 122.820 -0.271 0.000 2.606 194 A HA 0.674 4.994 4.320 0.001 0.000 0.293 194 A C -0.964 176.597 177.584 -0.039 0.000 1.082 194 A CA 0.547 52.502 52.037 -0.136 0.000 0.685 194 A CB 1.225 20.131 19.000 -0.156 0.000 1.284 194 A HN 1.808 nan 8.150 nan 0.000 0.408 195 H N 0.101 119.126 119.070 -0.076 0.000 2.705 195 H HA 0.588 5.145 4.556 0.002 0.000 0.291 195 H C 0.457 175.760 175.328 -0.042 0.000 1.085 195 H CA 1.223 57.244 56.048 -0.044 0.000 1.357 195 H CB 0.386 30.137 29.762 -0.019 0.000 1.419 195 H HN 1.518 nan 8.280 nan 0.000 0.462 196 G N 3.548 112.131 108.800 -0.362 0.000 2.345 196 G HA2 -0.161 3.799 3.960 0.001 0.000 0.285 196 G HA3 -0.161 3.799 3.960 0.001 0.000 0.285 196 G C -0.058 174.731 174.900 -0.186 0.000 1.297 196 G CA -0.629 44.291 45.100 -0.300 0.000 0.875 196 G HN 0.461 nan 8.290 nan 0.000 0.506 197 N N -0.152 118.466 118.700 -0.137 0.000 2.443 197 N HA -0.045 4.696 4.740 0.001 0.000 0.184 197 N C 1.423 176.889 175.510 -0.074 0.000 1.037 197 N CA 0.783 53.783 53.050 -0.084 0.000 0.896 197 N CB 0.077 38.525 38.487 -0.066 0.000 0.959 197 N HN 0.273 nan 8.380 nan 0.000 0.442 198 K N 0.962 121.306 120.400 -0.093 0.000 2.446 198 K HA 0.149 4.469 4.320 0.001 0.000 0.203 198 K C 0.533 177.070 176.600 -0.107 0.000 1.027 198 K CA -0.200 56.034 56.287 -0.089 0.000 1.166 198 K CB -0.398 32.043 32.500 -0.098 0.000 0.869 198 K HN 0.442 nan 8.250 nan 0.000 0.504 199 M N -0.626 118.911 119.600 -0.105 0.000 2.250 199 M HA 0.059 4.539 4.480 0.001 0.000 0.337 199 M C -0.009 176.233 176.300 -0.097 0.000 1.161 199 M CA 0.293 55.530 55.300 -0.106 0.000 1.088 199 M CB 0.215 32.766 32.600 -0.082 0.000 1.639 199 M HN -0.342 nan 8.290 nan 0.000 0.447 200 V N 4.880 124.733 119.914 -0.102 0.000 2.318 200 V HA 0.302 4.423 4.120 0.001 0.000 0.271 200 V C -0.282 175.764 176.094 -0.080 0.000 1.030 200 V CA -0.644 61.615 62.300 -0.069 0.000 0.844 200 V CB 0.699 32.499 31.823 -0.039 0.000 1.015 200 V HN 0.662 nan 8.190 nan 0.000 0.460 201 L N 6.506 127.646 121.223 -0.138 0.000 2.260 201 L HA 0.426 4.766 4.340 0.001 0.000 0.289 201 L C 0.026 176.821 176.870 -0.125 0.000 1.057 201 L CA 0.192 54.860 54.840 -0.285 0.000 0.811 201 L CB 1.043 42.640 42.059 -0.771 0.000 1.184 201 L HN 0.478 nan 8.230 nan 0.000 0.429 202 L N 4.551 125.777 121.223 0.005 0.000 2.352 202 L HA 0.259 4.600 4.340 0.001 0.000 0.272 202 L C 1.605 178.655 176.870 0.300 0.000 1.109 202 L CA -0.308 54.647 54.840 0.192 0.000 0.952 202 L CB 0.355 42.552 42.059 0.230 0.000 1.314 202 L HN 0.702 nan 8.230 nan 0.000 0.427 203 K N 2.281 122.906 120.400 0.375 0.000 2.074 203 K HA -0.236 4.084 4.320 0.001 0.000 0.209 203 K C 2.035 178.784 176.600 0.249 0.000 1.048 203 K CA 1.660 58.195 56.287 0.413 0.000 0.926 203 K CB 0.088 32.797 32.500 0.349 0.000 0.713 203 K HN 0.451 nan 8.250 nan 0.000 0.444 204 R N -0.737 119.878 120.500 0.192 0.000 2.193 204 R HA -0.133 4.207 4.340 0.001 0.000 0.229 204 R C 0.645 176.905 176.300 -0.066 0.000 1.110 204 R CA 1.352 57.468 56.100 0.026 0.000 0.988 204 R CB 0.006 30.263 30.300 -0.072 0.000 0.871 204 R HN 0.286 nan 8.270 nan 0.000 0.458 205 Y N -0.259 120.105 120.300 0.106 0.000 2.658 205 Y HA 0.307 4.857 4.550 0.001 0.000 0.276 205 Y C -0.221 175.779 175.900 0.167 0.000 1.167 205 Y CA -0.459 57.705 58.100 0.107 0.000 1.230 205 Y CB 0.459 38.957 38.460 0.064 0.000 1.144 205 Y HN -0.082 nan 8.280 nan 0.000 0.529 206 I N 1.241 121.956 120.570 0.243 0.000 2.365 206 I HA 0.283 4.454 4.170 0.001 0.000 0.291 206 I C 0.263 176.453 176.117 0.122 0.000 1.004 206 I CA -0.364 61.048 61.300 0.186 0.000 1.311 206 I CB 1.262 39.368 38.000 0.176 0.000 1.401 206 I HN 0.091 nan 8.210 nan 0.000 0.491 207 T N 1.927 116.538 114.554 0.094 0.000 2.906 207 T HA 0.606 4.957 4.350 0.001 0.000 0.295 207 T C 0.046 174.736 174.700 -0.016 0.000 1.075 207 T CA -0.633 61.502 62.100 0.058 0.000 1.005 207 T CB 2.385 71.304 68.868 0.086 0.000 1.136 207 T HN 0.225 nan 8.240 nan 0.000 0.498 208 V N 0.084 119.960 119.914 -0.063 0.000 3.368 208 V HA 0.244 4.364 4.120 0.001 0.000 0.255 208 V C -1.529 174.555 176.094 -0.016 0.000 1.466 208 V CA -0.393 61.806 62.300 -0.169 0.000 1.095 208 V CB -0.635 30.812 31.823 -0.626 0.000 0.899 208 V HN 0.687 nan 8.190 nan 0.000 0.440 209 P HA -0.054 nan 4.420 nan 0.000 0.304 209 P C 0.849 178.265 177.300 0.193 0.000 1.332 209 P CA 0.505 63.678 63.100 0.122 0.000 0.807 209 P CB 0.062 31.809 31.700 0.078 0.000 1.545 210 Q N -1.061 118.820 119.800 0.135 0.000 1.953 210 Q HA -0.377 3.964 4.340 0.001 0.000 0.150 210 Q C 1.521 177.584 176.000 0.104 0.000 1.568 210 Q CA 2.718 58.579 55.803 0.097 0.000 1.370 210 Q CB -1.837 26.934 28.738 0.054 0.000 1.438 210 Q HN 0.609 nan 8.270 nan 0.000 0.795 211 E N -1.359 118.918 120.200 0.128 0.000 2.110 211 E HA -0.162 4.189 4.350 0.001 0.000 0.193 211 E C 1.576 178.158 176.600 -0.031 0.000 0.988 211 E CA 1.426 57.841 56.400 0.026 0.000 0.804 211 E CB -0.291 29.388 29.700 -0.035 0.000 0.745 211 E HN 0.530 nan 8.360 nan 0.000 0.458 212 F N 0.663 120.616 119.950 0.006 0.000 2.325 212 F HA -0.045 4.483 4.527 0.001 0.000 0.299 212 F C 2.152 177.951 175.800 -0.001 0.000 1.090 212 F CA 0.648 58.650 58.000 0.004 0.000 1.392 212 F CB -0.183 38.822 39.000 0.009 0.000 1.053 212 F HN -0.034 nan 8.300 nan 0.000 0.521 213 I N -0.170 120.500 120.570 0.167 0.000 2.233 213 I HA -0.264 3.907 4.170 0.001 0.000 0.243 213 I C 1.967 178.108 176.117 0.040 0.000 1.093 213 I CA 0.895 62.244 61.300 0.082 0.000 1.380 213 I CB -0.491 37.543 38.000 0.056 0.000 1.067 213 I HN 0.066 nan 8.210 nan 0.000 0.413 214 N N 1.231 119.947 118.700 0.026 0.000 2.149 214 N HA -0.176 4.564 4.740 0.001 0.000 0.188 214 N C 1.314 176.815 175.510 -0.015 0.000 1.019 214 N CA 1.221 54.270 53.050 -0.001 0.000 0.857 214 N CB -0.559 37.921 38.487 -0.012 0.000 0.997 214 N HN 0.328 nan 8.380 nan 0.000 0.426 215 N N 1.095 119.778 118.700 -0.028 0.000 2.398 215 N HA 0.039 4.780 4.740 0.001 0.000 0.188 215 N C -0.278 175.224 175.510 -0.012 0.000 1.122 215 N CA 0.169 53.194 53.050 -0.043 0.000 0.866 215 N CB 0.302 38.727 38.487 -0.103 0.000 0.970 215 N HN 0.270 nan 8.380 nan 0.000 0.462 219 I N 0.832 121.454 120.570 0.086 0.000 2.722 219 I HA 0.431 4.602 4.170 0.001 0.000 0.292 219 I C -0.442 175.693 176.117 0.029 0.000 1.267 219 I CA -0.191 61.138 61.300 0.048 0.000 1.036 219 I CB 2.190 40.215 38.000 0.043 0.000 1.281 219 I HN 0.118 nan 8.210 nan 0.000 0.423 220 S N 4.042 119.744 115.700 0.003 0.000 2.713 220 S HA 0.375 4.846 4.470 0.001 0.000 0.283 220 S C 0.521 175.098 174.600 -0.037 0.000 1.161 220 S CA -0.623 57.571 58.200 -0.011 0.000 0.999 220 S CB 1.635 64.826 63.200 -0.014 0.000 1.039 220 S HN 0.678 nan 8.310 nan 0.000 0.548 221 D N 1.130 121.504 120.400 -0.044 0.000 2.144 221 D HA -0.090 4.550 4.640 0.001 0.000 0.199 221 D C 2.131 178.372 176.300 -0.098 0.000 0.984 221 D CA 1.698 55.652 54.000 -0.077 0.000 0.834 221 D CB -0.520 40.246 40.800 -0.056 0.000 0.955 221 D HN 0.710 nan 8.370 nan 0.000 0.465 222 A N 1.124 123.905 122.820 -0.065 0.000 1.930 222 A HA -0.125 4.195 4.320 0.001 0.000 0.217 222 A C 1.371 178.915 177.584 -0.067 0.000 1.175 222 A CA 0.799 52.800 52.037 -0.060 0.000 0.627 222 A CB -0.243 18.735 19.000 -0.037 0.000 0.815 222 A HN 0.175 nan 8.150 nan 0.000 0.443 226 E N 0.606 120.620 120.200 -0.310 0.000 2.085 226 E HA -0.205 4.145 4.350 0.001 0.000 0.194 226 E C 1.827 178.404 176.600 -0.039 0.000 0.994 226 E CA 1.817 58.094 56.400 -0.204 0.000 0.801 226 E CB 0.033 29.665 29.700 -0.113 0.000 0.743 226 E HN 0.601 nan 8.360 nan 0.000 0.453 227 A N 0.708 123.506 122.820 -0.037 0.000 1.898 227 A HA -0.127 4.194 4.320 0.001 0.000 0.216 227 A C 2.150 179.751 177.584 0.028 0.000 1.181 227 A CA 1.140 53.174 52.037 -0.005 0.000 0.620 227 A CB -0.514 18.469 19.000 -0.028 0.000 0.819 227 A HN 0.331 nan 8.150 nan 0.000 0.442 228 I N -1.443 119.155 120.570 0.047 0.000 2.286 228 I HA -0.231 3.940 4.170 0.001 0.000 0.248 228 I C 2.196 178.510 176.117 0.328 0.000 1.115 228 I CA 1.055 62.437 61.300 0.137 0.000 1.392 228 I CB -0.314 37.791 38.000 0.175 0.000 1.065 228 I HN 0.250 nan 8.210 nan 0.000 0.418 229 F N 1.275 121.262 119.950 0.061 0.000 2.102 229 F HA -0.235 4.292 4.527 -0.000 0.000 0.298 229 F C 2.361 178.197 175.800 0.060 0.000 1.105 229 F CA 1.293 59.335 58.000 0.070 0.000 1.239 229 F CB -1.085 37.949 39.000 0.055 0.000 0.991 229 F HN 0.132 nan 8.300 nan 0.000 0.474 230 D N -0.492 120.049 120.400 0.236 0.000 2.117 230 D HA -0.161 4.480 4.640 0.001 0.000 0.197 230 D C 2.419 178.777 176.300 0.096 0.000 0.987 230 D CA 0.938 55.016 54.000 0.129 0.000 0.829 230 D CB -0.415 40.436 40.800 0.084 0.000 0.961 230 D HN 0.168 nan 8.370 nan 0.000 0.460 231 R N 0.181 120.727 120.500 0.076 0.000 2.096 231 R HA -0.107 4.234 4.340 0.001 0.000 0.235 231 R C 1.980 178.373 176.300 0.155 0.000 1.127 231 R CA 1.501 57.618 56.100 0.029 0.000 0.968 231 R CB -0.159 30.039 30.300 -0.170 0.000 0.861 231 R HN 0.087 nan 8.270 nan 0.000 0.440 232 T N 0.288 114.985 114.554 0.238 0.000 2.674 232 T HA -0.114 4.237 4.350 0.001 0.000 0.265 232 T C 1.822 176.604 174.700 0.137 0.000 1.039 232 T CA 1.562 63.814 62.100 0.254 0.000 1.150 232 T CB -0.187 68.793 68.868 0.186 0.000 0.864 232 T HN 0.035 nan 8.240 nan 0.000 0.427 233 V N 2.067 122.034 119.914 0.088 0.000 2.332 233 V HA -0.174 3.947 4.120 0.001 0.000 0.248 233 V C 1.658 177.793 176.094 0.067 0.000 1.055 233 V CA 1.754 64.083 62.300 0.049 0.000 1.038 233 V CB -0.713 31.130 31.823 0.033 0.000 0.651 233 V HN 0.532 nan 8.190 nan 0.000 0.450 234 N N -0.973 117.776 118.700 0.083 0.000 2.314 234 N HA -0.008 4.732 4.740 0.001 0.000 0.200 234 N C 1.415 176.977 175.510 0.087 0.000 1.135 234 N CA 0.350 53.451 53.050 0.085 0.000 0.835 234 N CB 0.216 38.743 38.487 0.067 0.000 0.989 234 N HN 0.329 nan 8.380 nan 0.000 0.478 235 T N 0.234 114.853 114.554 0.109 0.000 2.746 235 T HA -0.171 4.179 4.350 0.001 0.000 0.267 235 T C 2.116 176.841 174.700 0.042 0.000 1.039 235 T CA 1.407 63.573 62.100 0.110 0.000 1.142 235 T CB -0.196 68.774 68.868 0.171 0.000 0.866 235 T HN 0.391 nan 8.240 nan 0.000 0.444 236 A N 1.092 123.932 122.820 0.035 0.000 1.902 236 A HA -0.014 4.306 4.320 0.001 0.000 0.217 236 A C 2.226 179.673 177.584 -0.230 0.000 1.181 236 A CA 1.259 53.247 52.037 -0.082 0.000 0.623 236 A CB -0.813 18.194 19.000 0.012 0.000 0.818 236 A HN 0.403 nan 8.150 nan 0.000 0.443 237 L N 0.193 121.375 121.223 -0.070 0.000 2.017 237 L HA -0.174 4.167 4.340 0.001 0.000 0.208 237 L C 2.335 179.168 176.870 -0.062 0.000 1.073 237 L CA 2.700 57.515 54.840 -0.042 0.000 0.745 237 L CB -0.700 41.441 42.059 0.137 0.000 0.894 237 L HN 0.630 nan 8.230 nan 0.000 0.432 238 E N -0.489 119.700 120.200 -0.019 0.000 2.085 238 E HA -0.262 4.089 4.350 0.001 0.000 0.194 238 E C 2.198 178.778 176.600 -0.034 0.000 0.994 238 E CA 2.028 58.421 56.400 -0.011 0.000 0.801 238 E CB -0.226 29.483 29.700 0.014 0.000 0.743 238 E HN 0.644 nan 8.360 nan 0.000 0.453 239 I N 0.055 120.589 120.570 -0.060 0.000 2.333 239 I HA -0.192 3.979 4.170 0.001 0.000 0.246 239 I C 2.382 178.436 176.117 -0.104 0.000 1.106 239 I CA 0.328 61.593 61.300 -0.058 0.000 1.411 239 I CB -0.038 37.924 38.000 -0.062 0.000 1.082 239 I HN 0.037 nan 8.210 nan 0.000 0.420 240 V N 1.329 121.107 119.914 -0.226 0.000 2.469 240 V HA -0.296 3.824 4.120 0.001 0.000 0.251 240 V C 2.071 178.062 176.094 -0.172 0.000 1.064 240 V CA 1.907 64.020 62.300 -0.311 0.000 1.066 240 V CB -0.728 30.741 31.823 -0.590 0.000 0.667 240 V HN 0.486 nan 8.190 nan 0.000 0.461 241 N N -0.577 118.060 118.700 -0.105 0.000 2.376 241 N HA 0.056 4.796 4.740 0.001 0.000 0.177 241 N C 1.686 177.188 175.510 -0.014 0.000 1.024 241 N CA 0.872 53.895 53.050 -0.045 0.000 0.893 241 N CB 0.196 38.670 38.487 -0.021 0.000 0.980 241 N HN 0.404 nan 8.380 nan 0.000 0.439 242 L N -1.015 120.207 121.223 -0.001 0.000 2.307 242 L HA -0.011 4.330 4.340 0.001 0.000 0.211 242 L C 1.781 178.707 176.870 0.093 0.000 1.099 242 L CA 0.856 55.716 54.840 0.033 0.000 0.816 242 L CB 0.043 42.120 42.059 0.030 0.000 0.952 242 L HN 0.225 nan 8.230 nan 0.000 0.455 243 H N -1.517 117.527 119.070 -0.044 0.000 3.541 243 H HA 0.586 5.142 4.556 0.001 0.000 0.121 243 H C -0.778 174.537 175.328 -0.022 0.000 1.206 243 H CA 0.326 56.358 56.048 -0.026 0.000 1.090 243 H CB 0.597 30.340 29.762 -0.031 0.000 0.943 243 H HN -0.004 nan 8.280 nan 0.000 0.220 244 A N -0.263 122.289 122.820 -0.446 0.000 2.566 244 A HA 0.492 4.813 4.320 0.001 0.000 0.290 244 A C -0.990 176.405 177.584 -0.315 0.000 1.071 244 A CA -0.017 51.748 52.037 -0.453 0.000 0.658 244 A CB 0.454 19.066 19.000 -0.647 0.000 1.285 244 A HN 0.470 nan 8.150 nan 0.000 0.427 245 S N 1.621 117.169 115.700 -0.252 0.000 2.629 245 S HA 0.347 4.818 4.470 0.001 0.000 0.302 245 S C -2.053 172.515 174.600 -0.053 0.000 1.244 245 S CA -0.494 57.575 58.200 -0.218 0.000 1.098 245 S CB -0.467 62.677 63.200 -0.093 0.000 0.858 245 S HN 0.403 nan 8.310 nan 0.000 0.502 246 P HA 0.050 nan 4.420 nan 0.000 0.266 246 P C -0.241 177.097 177.300 0.062 0.000 1.186 246 P CA 0.301 63.359 63.100 -0.069 0.000 0.767 246 P CB 0.059 31.718 31.700 -0.069 0.000 0.820 247 Y N -1.190 119.100 120.300 -0.016 0.000 2.498 247 Y HA 0.189 4.740 4.550 0.001 0.000 0.278 247 Y C 1.373 177.268 175.900 -0.008 0.000 1.148 247 Y CA -0.219 57.874 58.100 -0.012 0.000 1.126 247 Y CB -0.828 37.624 38.460 -0.013 0.000 1.320 247 Y HN -0.039 nan 8.280 nan 0.000 0.538 248 V N 1.692 121.491 119.914 -0.191 0.000 2.270 248 V HA -0.182 3.938 4.120 0.001 0.000 0.245 248 V C 2.752 178.809 176.094 -0.062 0.000 1.043 248 V CA 2.391 64.637 62.300 -0.089 0.000 1.014 248 V CB -1.118 30.602 31.823 -0.170 0.000 0.645 248 V HN 0.559 nan 8.190 nan 0.000 0.447 249 A N 0.396 123.160 122.820 -0.093 0.000 1.898 249 A HA -0.054 4.267 4.320 0.001 0.000 0.216 249 A C 0.558 178.118 177.584 -0.040 0.000 1.181 249 A CA 1.689 53.681 52.037 -0.075 0.000 0.620 249 A CB -1.840 17.101 19.000 -0.097 0.000 0.819 249 A HN 0.522 nan 8.150 nan 0.000 0.442 250 P HA -0.219 nan 4.420 nan 0.000 0.216 250 P C 1.812 179.113 177.300 0.002 0.000 1.157 250 P CA 2.243 65.339 63.100 -0.006 0.000 0.880 250 P CB -0.146 31.568 31.700 0.024 0.000 0.791 251 A N -0.134 122.700 122.820 0.024 0.000 1.883 251 A HA -0.180 4.141 4.320 0.001 0.000 0.217 251 A C 2.365 179.957 177.584 0.013 0.000 1.186 251 A CA 2.479 54.533 52.037 0.029 0.000 0.624 251 A CB -1.687 17.345 19.000 0.052 0.000 0.822 251 A HN 0.207 nan 8.150 nan 0.000 0.444 252 A N -0.316 122.504 122.820 -0.001 0.000 1.933 252 A HA 0.151 4.471 4.320 0.001 0.000 0.218 252 A C 2.503 180.082 177.584 -0.009 0.000 1.175 252 A CA 2.169 54.201 52.037 -0.008 0.000 0.628 252 A CB -1.002 17.983 19.000 -0.026 0.000 0.814 252 A HN 1.094 nan 8.150 nan 0.000 0.444 253 A N -0.046 122.764 122.820 -0.017 0.000 1.902 253 A HA -0.083 4.238 4.320 0.001 0.000 0.217 253 A C 2.102 179.685 177.584 -0.001 0.000 1.181 253 A CA 1.557 53.584 52.037 -0.017 0.000 0.623 253 A CB -0.614 18.366 19.000 -0.033 0.000 0.818 253 A HN 0.491 nan 8.150 nan 0.000 0.443 254 I N 0.017 120.589 120.570 0.003 0.000 2.226 254 I HA -0.228 3.943 4.170 0.001 0.000 0.245 254 I C 2.043 178.182 176.117 0.037 0.000 1.100 254 I CA 0.863 62.174 61.300 0.019 0.000 1.374 254 I CB -0.243 37.766 38.000 0.015 0.000 1.057 254 I HN 0.230 nan 8.210 nan 0.000 0.413 255 I N 0.601 121.189 120.570 0.030 0.000 2.394 255 I HA -0.255 3.916 4.170 0.001 0.000 0.251 255 I C 2.508 178.647 176.117 0.037 0.000 1.136 255 I CA 1.458 62.780 61.300 0.036 0.000 1.425 255 I CB -1.283 36.734 38.000 0.028 0.000 1.079 255 I HN 0.403 nan 8.210 nan 0.000 0.425 256 E N 0.866 121.082 120.200 0.026 0.000 2.077 256 E HA -0.225 4.125 4.350 0.001 0.000 0.193 256 E C 2.339 178.963 176.600 0.039 0.000 0.989 256 E CA 1.224 57.638 56.400 0.024 0.000 0.800 256 E CB 0.016 29.722 29.700 0.011 0.000 0.746 256 E HN 0.373 nan 8.360 nan 0.000 0.452 257 M N 0.349 119.980 119.600 0.052 0.000 2.086 257 M HA -0.139 4.342 4.480 0.001 0.000 0.261 257 M C 2.460 178.828 176.300 0.114 0.000 1.067 257 M CA 1.775 57.126 55.300 0.085 0.000 1.116 257 M CB -0.191 32.469 32.600 0.101 0.000 1.348 257 M HN 0.216 nan 8.290 nan 0.000 0.407 258 A N -0.224 122.668 122.820 0.120 0.000 1.933 258 A HA -0.213 4.108 4.320 0.001 0.000 0.218 258 A C 2.033 179.690 177.584 0.121 0.000 1.175 258 A CA 1.930 54.056 52.037 0.149 0.000 0.628 258 A CB -0.816 18.262 19.000 0.130 0.000 0.814 258 A HN 0.585 nan 8.150 nan 0.000 0.444 259 E N -0.399 119.845 120.200 0.074 0.000 2.077 259 E HA -0.177 4.174 4.350 0.001 0.000 0.193 259 E C 2.189 178.800 176.600 0.018 0.000 0.989 259 E CA 1.268 57.692 56.400 0.041 0.000 0.800 259 E CB -0.187 29.529 29.700 0.027 0.000 0.746 259 E HN 0.534 nan 8.360 nan 0.000 0.452 260 S N -0.781 114.933 115.700 0.024 0.000 2.370 260 S HA -0.221 4.250 4.470 0.001 0.000 0.226 260 S C 1.800 176.380 174.600 -0.034 0.000 1.033 260 S CA 1.427 59.627 58.200 -0.001 0.000 1.011 260 S CB -0.488 62.721 63.200 0.015 0.000 0.852 260 S HN 0.541 nan 8.310 nan 0.000 0.457 261 Y N 1.728 121.930 120.300 -0.163 0.000 2.114 261 Y HA -0.030 4.521 4.550 0.001 0.000 0.284 261 Y C 1.945 177.731 175.900 -0.190 0.000 1.143 261 Y CA 1.791 59.714 58.100 -0.295 0.000 1.135 261 Y CB -0.562 37.536 38.460 -0.603 0.000 0.980 261 Y HN 0.229 nan 8.280 nan 0.000 0.499 262 L N 0.162 121.300 121.223 -0.140 0.000 2.083 262 L HA -0.210 4.131 4.340 0.001 0.000 0.209 262 L C 1.900 178.661 176.870 -0.182 0.000 1.083 262 L CA 1.754 56.490 54.840 -0.173 0.000 0.752 262 L CB -0.391 41.668 42.059 0.001 0.000 0.899 262 L HN 0.157 nan 8.230 nan 0.000 0.433 263 K N -0.807 119.517 120.400 -0.126 0.000 2.387 263 K HA 0.016 4.336 4.320 0.001 0.000 0.198 263 K C -0.105 176.427 176.600 -0.112 0.000 1.022 263 K CA -0.023 56.204 56.287 -0.100 0.000 1.128 263 K CB 0.241 32.708 32.500 -0.056 0.000 0.853 263 K HN 0.002 nan 8.250 nan 0.000 0.523 264 D N 1.161 121.464 120.400 -0.161 0.000 2.689 264 D HA -0.187 4.453 4.640 0.001 0.000 0.237 264 D C 0.338 176.589 176.300 -0.081 0.000 1.148 264 D CA 0.340 54.257 54.000 -0.138 0.000 0.656 264 D CB -1.107 39.614 40.800 -0.132 0.000 1.050 264 D HN 0.242 nan 8.370 nan 0.000 0.426 265 L N 0.400 121.585 121.223 -0.063 0.000 2.217 265 L HA -0.014 4.327 4.340 0.001 0.000 0.211 265 L C 1.658 178.513 176.870 -0.025 0.000 1.107 265 L CA 1.027 55.846 54.840 -0.036 0.000 0.783 265 L CB -0.298 41.748 42.059 -0.022 0.000 0.919 265 L HN 0.240 nan 8.230 nan 0.000 0.442 266 K N 0.154 120.538 120.400 -0.026 0.000 3.129 266 K HA -0.179 4.141 4.320 0.001 0.000 0.273 266 K C -0.195 176.407 176.600 0.005 0.000 1.123 266 K CA 0.583 56.864 56.287 -0.011 0.000 0.800 266 K CB -1.584 30.909 32.500 -0.012 0.000 1.238 266 K HN 0.354 nan 8.250 nan 0.000 0.492 267 K N 0.902 121.306 120.400 0.007 0.000 2.355 267 K HA 0.176 4.496 4.320 0.001 0.000 0.270 267 K C 0.410 177.026 176.600 0.027 0.000 1.003 267 K CA -0.242 56.054 56.287 0.016 0.000 0.957 267 K CB 0.931 33.439 32.500 0.014 0.000 0.939 267 K HN -0.074 nan 8.250 nan 0.000 0.482 268 V N 5.393 125.326 119.914 0.032 0.000 2.408 268 V HA 0.238 4.359 4.120 0.001 0.000 0.267 268 V C -0.068 176.047 176.094 0.035 0.000 1.047 268 V CA -0.318 62.010 62.300 0.046 0.000 0.937 268 V CB -0.091 31.771 31.823 0.064 0.000 0.999 268 V HN 0.520 nan 8.190 nan 0.000 0.472 269 L N 5.823 127.069 121.223 0.039 0.000 2.431 269 L HA 0.591 4.932 4.340 0.001 0.000 0.266 269 L C -0.570 176.321 176.870 0.034 0.000 0.978 269 L CA -0.592 54.262 54.840 0.023 0.000 0.822 269 L CB 2.623 44.700 42.059 0.030 0.000 1.310 269 L HN 0.436 nan 8.230 nan 0.000 0.409 270 I N 2.230 122.807 120.570 0.011 0.000 2.379 270 I HA 0.297 4.468 4.170 0.001 0.000 0.290 270 I C -0.423 175.713 176.117 0.032 0.000 1.063 270 I CA 0.046 61.365 61.300 0.032 0.000 1.351 270 I CB 0.506 38.512 38.000 0.011 0.000 1.410 270 I HN 0.554 nan 8.210 nan 0.000 0.505 271 C N 3.241 122.574 119.300 0.054 0.000 3.236 271 C HA 0.423 4.884 4.460 0.001 0.000 0.312 271 C C 0.299 175.333 174.990 0.074 0.000 1.374 271 C CA -0.847 58.203 59.018 0.054 0.000 1.455 271 C CB 1.901 29.682 27.740 0.068 0.000 1.834 271 C HN 0.690 nan 8.230 nan 0.000 0.460 272 S N 0.766 116.518 115.700 0.086 0.000 2.499 272 S HA 0.613 5.084 4.470 0.001 0.000 0.275 272 S C -0.284 174.454 174.600 0.229 0.000 1.257 272 S CA 0.284 58.574 58.200 0.150 0.000 1.050 272 S CB 0.230 63.520 63.200 0.150 0.000 0.937 272 S HN 0.863 nan 8.310 nan 0.000 0.490 273 T N 3.909 118.538 114.554 0.125 0.000 2.843 273 T HA 0.433 4.783 4.350 0.001 0.000 0.302 273 T C -1.266 173.005 174.700 -0.715 0.000 1.232 273 T CA -0.712 61.283 62.100 -0.176 0.000 1.009 273 T CB 0.893 69.711 68.868 -0.083 0.000 1.254 273 T HN 0.551 nan 8.240 nan 0.000 0.504 274 L N 4.001 124.474 121.223 -1.250 0.000 2.477 274 L HA 0.473 4.814 4.340 0.001 0.000 0.272 274 L C -0.791 175.838 176.870 -0.402 0.000 1.157 274 L CA 0.303 54.478 54.840 -1.108 0.000 0.889 274 L CB -0.265 41.263 42.059 -0.884 0.000 1.158 274 L HN 0.530 nan 8.230 nan 0.000 0.473 275 L N 6.017 127.117 121.223 -0.204 0.000 2.292 275 L HA 0.363 4.704 4.340 0.001 0.000 0.284 275 L C 0.356 177.219 176.870 -0.012 0.000 1.065 275 L CA -0.172 54.654 54.840 -0.024 0.000 0.806 275 L CB 0.772 42.909 42.059 0.129 0.000 1.175 275 L HN 0.653 nan 8.230 nan 0.000 0.431 276 E N 2.315 122.506 120.200 -0.014 0.000 3.646 276 E HA 0.301 4.651 4.350 0.001 0.000 0.211 276 E C 0.715 177.308 176.600 -0.012 0.000 1.034 276 E CA 0.117 56.511 56.400 -0.011 0.000 1.341 276 E CB 1.013 30.696 29.700 -0.029 0.000 1.202 276 E HN 0.998 nan 8.360 nan 0.000 0.447 277 G N 0.900 109.704 108.800 0.007 0.000 2.316 277 G HA2 -0.247 3.713 3.960 0.001 0.000 0.203 277 G HA3 -0.247 3.713 3.960 0.001 0.000 0.203 277 G C 0.266 175.132 174.900 -0.056 0.000 0.999 277 G CA -0.712 44.376 45.100 -0.021 0.000 0.649 277 G HN 0.265 nan 8.290 nan 0.000 0.489 278 Q N -0.362 119.388 119.800 -0.084 0.000 2.315 278 Q HA 0.487 4.827 4.340 0.001 0.000 0.289 278 Q C 0.662 176.553 176.000 -0.183 0.000 1.044 278 Q CA 0.497 56.136 55.803 -0.275 0.000 0.920 278 Q CB -0.082 28.449 28.738 -0.346 0.000 1.214 278 Q HN 0.676 nan 8.270 nan 0.000 0.392 279 Y N 0.071 120.270 120.300 -0.169 0.000 4.753 279 Y HA -0.299 4.252 4.550 0.002 0.000 0.232 279 Y C 1.257 177.090 175.900 -0.111 0.000 1.029 279 Y CA 1.122 59.075 58.100 -0.244 0.000 1.996 279 Y CB -2.000 36.056 38.460 -0.673 0.000 1.602 279 Y HN 0.975 nan 8.280 nan 0.000 0.621 280 G N -1.560 107.221 108.800 -0.032 0.000 2.179 280 G HA2 -0.306 3.655 3.960 0.001 0.000 0.260 280 G HA3 -0.306 3.655 3.960 0.001 0.000 0.260 280 G C -0.078 174.700 174.900 -0.202 0.000 0.977 280 G CA 0.280 45.308 45.100 -0.120 0.000 0.641 280 G HN 0.678 nan 8.290 nan 0.000 0.533 281 H N 0.222 119.349 119.070 0.094 0.000 2.472 281 H HA 0.727 5.283 4.556 0.001 0.000 0.338 281 H C -0.357 175.020 175.328 0.082 0.000 1.133 281 H CA 0.282 56.402 56.048 0.121 0.000 1.216 281 H CB 1.990 31.887 29.762 0.225 0.000 1.497 281 H HN 0.198 nan 8.280 nan 0.000 0.500 282 S N 1.665 117.476 115.700 0.185 0.000 2.627 282 S HA 0.261 4.732 4.470 0.001 0.000 0.283 282 S C -0.945 173.727 174.600 0.120 0.000 1.127 282 S CA -0.852 57.415 58.200 0.112 0.000 0.863 282 S CB 2.097 65.333 63.200 0.060 0.000 1.121 282 S HN 0.769 nan 8.310 nan 0.000 0.479 286 F N 3.375 123.339 119.950 0.023 0.000 2.425 286 F HA 0.876 5.403 4.527 0.001 0.000 0.331 286 F C 0.818 176.612 175.800 -0.011 0.000 1.085 286 F CA -0.133 57.874 58.000 0.011 0.000 1.028 286 F CB 1.959 40.953 39.000 -0.010 0.000 1.177 286 F HN 0.469 nan 8.300 nan 0.000 0.487 287 G N 0.307 109.197 108.800 0.149 0.000 2.698 287 G HA2 0.495 4.456 3.960 0.001 0.000 0.293 287 G HA3 0.495 4.456 3.960 0.001 0.000 0.293 287 G C -1.093 173.852 174.900 0.074 0.000 1.437 287 G CA -0.714 44.413 45.100 0.046 0.000 0.852 287 G HN 0.855 nan 8.290 nan 0.000 0.499 288 G N -0.552 108.251 108.800 0.003 0.000 2.364 288 G HA2 0.542 4.502 3.960 0.001 0.000 0.267 288 G HA3 0.542 4.502 3.960 0.001 0.000 0.267 288 G C -0.134 174.835 174.900 0.114 0.000 1.233 288 G CA 0.636 45.763 45.100 0.044 0.000 0.885 288 G HN 0.886 nan 8.290 nan 0.000 0.490 289 T N 3.014 117.653 114.554 0.141 0.000 2.840 289 T HA 0.580 4.931 4.350 0.001 0.000 0.317 289 T C -2.957 171.830 174.700 0.145 0.000 1.401 289 T CA -1.075 61.139 62.100 0.190 0.000 1.028 289 T CB 2.265 71.327 68.868 0.322 0.000 1.317 289 T HN 0.293 nan 8.240 nan 0.000 0.495 290 P HA 0.314 nan 4.420 nan 0.000 0.267 290 P C -0.553 176.806 177.300 0.098 0.000 1.205 290 P CA -0.065 63.115 63.100 0.132 0.000 0.765 290 P CB 0.499 32.307 31.700 0.180 0.000 0.828 291 V N 1.307 121.270 119.914 0.081 0.000 3.102 291 V HA 0.600 4.720 4.120 0.001 0.000 0.312 291 V C -0.561 175.570 176.094 0.062 0.000 1.135 291 V CA -1.122 61.219 62.300 0.068 0.000 1.022 291 V CB 2.177 34.044 31.823 0.073 0.000 1.056 291 V HN 0.188 nan 8.190 nan 0.000 0.436 292 V N 3.350 123.296 119.914 0.053 0.000 2.370 292 V HA 0.475 4.596 4.120 0.001 0.000 0.283 292 V C -0.145 175.978 176.094 0.049 0.000 1.023 292 V CA -0.354 61.972 62.300 0.044 0.000 0.857 292 V CB 1.098 32.940 31.823 0.032 0.000 0.985 292 V HN 0.734 nan 8.190 nan 0.000 0.443 293 L N 5.238 126.487 121.223 0.044 0.000 2.287 293 L HA 0.861 5.202 4.340 0.001 0.000 0.287 293 L C 0.670 177.537 176.870 -0.005 0.000 1.022 293 L CA 0.034 54.896 54.840 0.038 0.000 0.814 293 L CB 1.338 43.430 42.059 0.055 0.000 1.217 293 L HN 0.802 nan 8.230 nan 0.000 0.420 294 G N 0.805 109.589 108.800 -0.028 0.000 2.911 294 G HA2 0.501 4.462 3.960 0.001 0.000 0.299 294 G HA3 0.501 4.462 3.960 0.001 0.000 0.299 294 G C 0.532 175.313 174.900 -0.198 0.000 1.283 294 G CA 0.176 45.218 45.100 -0.097 0.000 0.805 294 G HN 0.519 nan 8.290 nan 0.000 0.548 295 A N -0.227 122.439 122.820 -0.256 0.000 1.997 295 A HA -0.099 4.222 4.320 0.001 0.000 0.221 295 A C 1.690 179.154 177.584 -0.199 0.000 1.172 295 A CA 1.901 53.722 52.037 -0.359 0.000 0.645 295 A CB -0.426 18.440 19.000 -0.224 0.000 0.813 295 A HN 0.460 nan 8.150 nan 0.000 0.454 296 N N -0.423 118.246 118.700 -0.051 0.000 2.314 296 N HA 0.267 5.008 4.740 0.001 0.000 0.200 296 N C 1.076 176.674 175.510 0.146 0.000 1.135 296 N CA 0.936 54.019 53.050 0.055 0.000 0.835 296 N CB 0.377 38.884 38.487 0.033 0.000 0.989 296 N HN 0.654 nan 8.380 nan 0.000 0.478 297 G N 0.493 109.410 108.800 0.195 0.000 2.509 297 G HA2 -0.300 3.661 3.960 0.001 0.000 0.256 297 G HA3 -0.300 3.661 3.960 0.001 0.000 0.256 297 G C -0.373 174.628 174.900 0.168 0.000 1.152 297 G CA -0.281 44.947 45.100 0.213 0.000 0.951 297 G HN 0.067 nan 8.290 nan 0.000 0.559 298 V N 2.949 122.998 119.914 0.225 0.000 2.381 298 V HA 0.309 4.429 4.120 0.001 0.000 0.257 298 V C 0.943 177.090 176.094 0.087 0.000 1.057 298 V CA 0.656 63.043 62.300 0.145 0.000 1.013 298 V CB 0.210 32.106 31.823 0.123 0.000 1.069 298 V HN 0.564 nan 8.190 nan 0.000 0.484 302 V N 3.312 123.228 119.914 0.005 0.000 2.347 302 V HA 0.480 4.600 4.120 0.001 0.000 0.280 302 V C -0.211 175.878 176.094 -0.008 0.000 1.021 302 V CA -0.402 61.901 62.300 0.004 0.000 0.847 302 V CB 1.035 32.850 31.823 -0.014 0.000 0.990 302 V HN 0.583 nan 8.190 nan 0.000 0.444 303 I N 4.151 124.729 120.570 0.013 0.000 2.331 303 I HA 0.358 4.529 4.170 0.001 0.000 0.292 303 I C 0.390 176.490 176.117 -0.029 0.000 0.998 303 I CA -0.142 61.156 61.300 -0.004 0.000 1.267 303 I CB 1.318 39.333 38.000 0.026 0.000 1.386 303 I HN 0.650 nan 8.210 nan 0.000 0.476 304 E N 7.425 127.550 120.200 -0.126 0.000 2.081 304 E HA 0.365 4.715 4.350 0.001 0.000 0.281 304 E C -0.949 175.544 176.600 -0.178 0.000 0.986 304 E CA -0.669 55.546 56.400 -0.309 0.000 0.796 304 E CB 0.865 30.284 29.700 -0.469 0.000 1.085 304 E HN 0.512 nan 8.360 nan 0.000 0.398 305 L N 4.129 125.330 121.223 -0.036 0.000 2.426 305 L HA 0.067 4.408 4.340 0.001 0.000 0.271 305 L C 0.605 177.499 176.870 0.039 0.000 1.169 305 L CA 0.144 54.973 54.840 -0.018 0.000 0.836 305 L CB 0.555 42.512 42.059 -0.170 0.000 1.112 305 L HN 0.574 nan 8.230 nan 0.000 0.465 306 Q N 3.760 123.615 119.800 0.091 0.000 3.027 306 Q HA 0.295 4.635 4.340 0.001 0.000 0.260 306 Q C -0.609 175.483 176.000 0.154 0.000 1.379 306 Q CA -0.178 55.673 55.803 0.081 0.000 1.038 306 Q CB 0.147 28.920 28.738 0.058 0.000 1.578 306 Q HN 0.476 nan 8.270 nan 0.000 0.571 307 L N 1.686 123.003 121.223 0.156 0.000 2.483 307 L HA 0.034 4.374 4.340 0.001 0.000 0.275 307 L C 0.833 177.776 176.870 0.122 0.000 1.220 307 L CA -0.357 54.588 54.840 0.174 0.000 0.833 307 L CB 0.021 42.167 42.059 0.144 0.000 1.102 307 L HN 0.541 nan 8.230 nan 0.000 0.490 308 N N -0.306 118.467 118.700 0.121 0.000 2.405 308 N HA 0.071 4.812 4.740 0.001 0.000 0.269 308 N C 0.699 176.256 175.510 0.079 0.000 1.249 308 N CA -0.142 52.958 53.050 0.083 0.000 0.974 308 N CB 0.401 38.930 38.487 0.071 0.000 1.204 308 N HN 0.560 nan 8.380 nan 0.000 0.565 309 S N -1.383 114.355 115.700 0.062 0.000 2.406 309 S HA -0.084 4.386 4.470 0.001 0.000 0.228 309 S C 1.152 175.794 174.600 0.070 0.000 1.020 309 S CA 0.667 58.904 58.200 0.060 0.000 0.965 309 S CB -0.512 62.715 63.200 0.046 0.000 0.798 309 S HN 0.594 nan 8.310 nan 0.000 0.488 310 E N 1.826 122.068 120.200 0.071 0.000 2.072 310 E HA -0.035 4.316 4.350 0.001 0.000 0.191 310 E C 2.090 178.745 176.600 0.092 0.000 0.985 310 E CA 1.430 57.875 56.400 0.075 0.000 0.801 310 E CB -0.286 29.456 29.700 0.070 0.000 0.750 310 E HN 0.728 nan 8.360 nan 0.000 0.452 311 E N 0.586 120.850 120.200 0.106 0.000 2.072 311 E HA -0.114 4.237 4.350 0.001 0.000 0.191 311 E C 1.855 178.533 176.600 0.130 0.000 0.985 311 E CA 0.859 57.333 56.400 0.123 0.000 0.801 311 E CB -0.011 29.776 29.700 0.146 0.000 0.750 311 E HN 0.115 nan 8.360 nan 0.000 0.452 312 K N 0.516 120.988 120.400 0.119 0.000 2.097 312 K HA -0.107 4.214 4.320 0.001 0.000 0.206 312 K C 2.156 178.859 176.600 0.171 0.000 1.049 312 K CA 1.014 57.382 56.287 0.134 0.000 0.933 312 K CB -0.094 32.467 32.500 0.102 0.000 0.717 312 K HN 0.058 nan 8.250 nan 0.000 0.442 313 A N 1.722 124.618 122.820 0.127 0.000 1.933 313 A HA -0.164 4.157 4.320 0.001 0.000 0.218 313 A C 1.843 179.495 177.584 0.114 0.000 1.175 313 A CA 1.370 53.476 52.037 0.114 0.000 0.628 313 A CB -0.144 18.906 19.000 0.082 0.000 0.814 313 A HN 0.057 nan 8.150 nan 0.000 0.444 314 K N -0.999 119.466 120.400 0.108 0.000 2.057 314 K HA -0.065 4.255 4.320 0.001 0.000 0.206 314 K C 1.696 178.337 176.600 0.069 0.000 1.050 314 K CA 1.156 57.487 56.287 0.075 0.000 0.935 314 K CB -0.817 31.723 32.500 0.066 0.000 0.715 314 K HN 0.545 nan 8.250 nan 0.000 0.439 315 F N 2.972 122.900 119.950 -0.036 0.000 2.126 315 F HA -0.252 4.276 4.527 0.001 0.000 0.299 315 F C 1.624 177.388 175.800 -0.060 0.000 1.096 315 F CA 1.688 59.631 58.000 -0.094 0.000 1.255 315 F CB 0.005 38.915 39.000 -0.149 0.000 0.997 315 F HN 0.059 nan 8.300 nan 0.000 0.479 316 D N 0.214 120.783 120.400 0.280 0.000 2.149 316 D HA -0.185 4.456 4.640 0.001 0.000 0.198 316 D C 2.119 178.460 176.300 0.067 0.000 0.990 316 D CA 1.485 55.635 54.000 0.250 0.000 0.839 316 D CB -0.445 40.516 40.800 0.268 0.000 0.948 316 D HN 0.495 nan 8.370 nan 0.000 0.460 317 E N 0.409 120.625 120.200 0.027 0.000 2.110 317 E HA -0.112 4.239 4.350 0.001 0.000 0.193 317 E C 2.088 178.638 176.600 -0.083 0.000 0.988 317 E CA 0.923 57.313 56.400 -0.016 0.000 0.804 317 E CB 0.004 29.700 29.700 -0.008 0.000 0.745 317 E HN 0.202 nan 8.360 nan 0.000 0.458 318 A N 1.389 124.112 122.820 -0.162 0.000 1.873 318 A HA -0.163 4.158 4.320 0.001 0.000 0.215 318 A C 2.118 179.549 177.584 -0.256 0.000 1.186 318 A CA 0.971 52.866 52.037 -0.237 0.000 0.616 318 A CB -0.397 18.385 19.000 -0.364 0.000 0.823 318 A HN 0.117 nan 8.150 nan 0.000 0.442 319 I N 0.214 120.581 120.570 -0.338 0.000 2.264 319 I HA -0.258 3.913 4.170 0.001 0.000 0.248 319 I C 2.924 178.964 176.117 -0.129 0.000 1.111 319 I CA 1.444 62.566 61.300 -0.297 0.000 1.382 319 I CB -1.622 36.068 38.000 -0.517 0.000 1.060 319 I HN 0.373 nan 8.210 nan 0.000 0.418 320 A N 0.299 123.077 122.820 -0.069 0.000 1.940 320 A HA -0.206 4.115 4.320 0.001 0.000 0.219 320 A C 2.253 179.817 177.584 -0.034 0.000 1.176 320 A CA 1.496 53.523 52.037 -0.017 0.000 0.631 320 A CB -0.432 18.572 19.000 0.006 0.000 0.814 320 A HN 0.342 nan 8.150 nan 0.000 0.446 321 E N -0.483 119.681 120.200 -0.060 0.000 2.072 321 E HA -0.113 4.237 4.350 0.001 0.000 0.191 321 E C 2.206 178.770 176.600 -0.059 0.000 0.985 321 E CA 1.674 58.037 56.400 -0.062 0.000 0.801 321 E CB -0.687 28.966 29.700 -0.078 0.000 0.750 321 E HN 0.603 nan 8.360 nan 0.000 0.452 322 T N 1.508 116.020 114.554 -0.070 0.000 2.720 322 T HA -0.128 4.222 4.350 0.001 0.000 0.268 322 T C 1.850 176.534 174.700 -0.026 0.000 1.037 322 T CA 1.205 63.274 62.100 -0.052 0.000 1.144 322 T CB -0.018 68.815 68.868 -0.059 0.000 0.864 322 T HN 0.130 nan 8.240 nan 0.000 0.444 323 K N 0.668 121.057 120.400 -0.018 0.000 2.057 323 K HA -0.058 4.263 4.320 0.001 0.000 0.207 323 K C 2.565 179.165 176.600 -0.000 0.000 1.049 323 K CA 0.911 57.202 56.287 0.005 0.000 0.931 323 K CB -0.192 32.320 32.500 0.021 0.000 0.714 323 K HN 0.214 nan 8.250 nan 0.000 0.440 324 R N 1.003 121.497 120.500 -0.011 0.000 2.080 324 R HA -0.112 4.229 4.340 0.001 0.000 0.236 324 R C 2.290 178.579 176.300 -0.019 0.000 1.137 324 R CA 1.684 57.776 56.100 -0.014 0.000 0.943 324 R CB -0.113 30.174 30.300 -0.021 0.000 0.846 324 R HN 0.152 nan 8.270 nan 0.000 0.431 325 M N 0.181 119.765 119.600 -0.027 0.000 2.175 325 M HA -0.129 4.352 4.480 0.001 0.000 0.264 325 M C 2.372 178.660 176.300 -0.020 0.000 1.063 325 M CA 1.404 56.685 55.300 -0.031 0.000 1.119 325 M CB -0.212 32.362 32.600 -0.042 0.000 1.377 325 M HN 0.123 nan 8.290 nan 0.000 0.415 326 K N 0.808 121.200 120.400 -0.012 0.000 2.074 326 K HA -0.182 4.139 4.320 0.001 0.000 0.209 326 K C 1.941 178.542 176.600 0.002 0.000 1.048 326 K CA 1.631 57.917 56.287 -0.002 0.000 0.926 326 K CB -0.075 32.432 32.500 0.011 0.000 0.713 326 K HN 0.299 nan 8.250 nan 0.000 0.444 327 A N 0.983 123.804 122.820 0.001 0.000 1.902 327 A HA -0.105 4.216 4.320 0.001 0.000 0.217 327 A C 1.992 179.574 177.584 -0.004 0.000 1.181 327 A CA 1.208 53.246 52.037 0.002 0.000 0.623 327 A CB -0.481 18.520 19.000 0.002 0.000 0.818 327 A HN 0.315 nan 8.150 nan 0.000 0.443 328 L N -0.745 120.472 121.223 -0.010 0.000 2.465 328 L HA 0.085 4.426 4.340 0.001 0.000 0.224 328 L C 1.653 178.515 176.870 -0.015 0.000 1.145 328 L CA 0.101 54.931 54.840 -0.015 0.000 0.834 328 L CB -0.681 41.364 42.059 -0.023 0.000 0.944 328 L HN 0.428 nan 8.230 nan 0.000 0.451 329 A N 0.000 122.813 122.820 -0.011 0.000 2.254 329 A HA 0.000 4.321 4.320 0.001 0.000 0.244 329 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 329 A CB 0.000 18.996 19.000 -0.007 0.000 0.831 329 A HN 0.000 nan 8.150 nan 0.000 0.486