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 3mbh_1_D DATA FIRST_RESID 5 DATA SEQUENCE KVKKIAAVHD LSGXGRVSLT VVIPILSSXG FQVCPLPTAV LSNHTQYPGF DATA SEQUENCE SFLDLTDEXP KIIAEWKKLE VQFDAIYTGY LGSPRQIQIV SDFIKDFRQP DATA SEQUENCE DSLIVADPVL GDNGRLYTNF DXEXVKEXRH LITKADVITP NLTELFYLLD DATA SEQUENCE EPYKADSTDE ELKEYLRLLS DKGPQVVIIT SVPVHDEPHK TSVYAYNRQG DATA SEQUENCE NRYWKVTCPY LPAHYPGTGD TFTSVITGSL XQGDSLPXAL DRATQFILQG DATA SEQUENCE IRATFGYEYD NREGILLEKV LHNLDXPIQX ASYELI 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 5 K HA 0.000 nan 4.320 nan 0.000 0.191 5 K C 0.000 176.595 176.600 -0.008 0.000 0.988 5 K CA 0.000 56.282 56.287 -0.009 0.000 0.838 5 K CB 0.000 32.498 32.500 -0.004 0.000 1.064 6 V N 4.075 123.991 119.914 0.002 0.000 2.495 6 V HA 0.405 4.525 4.120 -0.000 0.000 0.298 6 V C -0.294 175.842 176.094 0.070 0.000 1.031 6 V CA -0.884 61.421 62.300 0.010 0.000 0.871 6 V CB 1.692 33.509 31.823 -0.010 0.000 0.988 6 V HN 0.711 nan 8.190 nan 0.000 0.432 7 K N 3.389 123.879 120.400 0.150 0.000 2.355 7 K HA 0.325 4.645 4.320 -0.000 0.000 0.270 7 K C -0.364 176.370 176.600 0.224 0.000 1.003 7 K CA -0.124 56.290 56.287 0.210 0.000 0.957 7 K CB 0.660 33.346 32.500 0.310 0.000 0.939 7 K HN 0.527 nan 8.250 nan 0.000 0.482 8 K N 2.523 123.029 120.400 0.177 0.000 2.221 8 K HA 0.445 4.765 4.320 -0.000 0.000 0.258 8 K C -0.500 176.233 176.600 0.223 0.000 0.944 8 K CA -0.528 55.881 56.287 0.204 0.000 0.823 8 K CB 1.401 34.033 32.500 0.219 0.000 1.113 8 K HN 0.390 nan 8.250 nan 0.000 0.431 9 I N 2.172 122.829 120.570 0.145 0.000 2.418 9 I HA 0.242 4.412 4.170 -0.000 0.000 0.287 9 I C -0.213 175.834 176.117 -0.116 0.000 1.008 9 I CA -0.873 60.449 61.300 0.036 0.000 1.104 9 I CB 1.897 39.919 38.000 0.037 0.000 1.264 9 I HN 0.649 nan 8.210 nan 0.000 0.438 10 A N 5.586 128.143 122.820 -0.438 0.000 2.396 10 A HA 0.656 4.976 4.320 -0.000 0.000 0.279 10 A C 0.286 177.791 177.584 -0.131 0.000 1.165 10 A CA -0.231 51.456 52.037 -0.583 0.000 0.824 10 A CB 0.064 18.446 19.000 -1.030 0.000 1.100 10 A HN 0.791 nan 8.150 nan 0.000 0.516 11 A N 3.236 126.033 122.820 -0.038 0.000 2.256 11 A HA 0.557 4.877 4.320 -0.000 0.000 0.317 11 A C -0.308 177.319 177.584 0.071 0.000 1.318 11 A CA -0.413 51.657 52.037 0.054 0.000 0.894 11 A CB 0.437 19.451 19.000 0.024 0.000 1.165 11 A HN 0.966 nan 8.150 nan 0.000 0.525 12 V N 5.920 125.814 119.914 -0.033 0.000 2.247 12 V HA 0.353 4.473 4.120 -0.000 0.000 0.262 12 V C -0.146 175.765 176.094 -0.305 0.000 1.096 12 V CA -0.067 62.147 62.300 -0.143 0.000 0.895 12 V CB -0.967 30.766 31.823 -0.150 0.000 1.141 12 V HN 0.893 nan 8.190 nan 0.000 0.478 13 H N 1.923 120.940 119.070 -0.088 0.000 3.008 13 H HA 0.353 4.909 4.556 -0.000 0.000 0.354 13 H C -0.902 174.419 175.328 -0.011 0.000 1.252 13 H CA -0.800 55.220 56.048 -0.046 0.000 1.117 13 H CB 2.613 32.303 29.762 -0.120 0.000 1.857 13 H HN 0.671 nan 8.280 nan 0.000 0.547 14 D N 0.996 121.494 120.400 0.164 0.000 2.377 14 D HA 0.149 4.789 4.640 -0.000 0.000 0.245 14 D C -0.274 176.028 176.300 0.004 0.000 1.196 14 D CA -0.593 53.442 54.000 0.058 0.000 0.962 14 D CB 1.884 42.689 40.800 0.007 0.000 1.127 14 D HN 0.082 nan 8.370 nan 0.000 0.471 15 L N 0.666 121.869 121.223 -0.033 0.000 2.294 15 L HA 0.303 4.643 4.340 -0.000 0.000 0.283 15 L C -0.987 175.850 176.870 -0.055 0.000 1.015 15 L CA -0.162 54.656 54.840 -0.038 0.000 0.831 15 L CB 1.401 43.440 42.059 -0.034 0.000 1.217 15 L HN 0.329 nan 8.230 nan 0.000 0.420 16 S N 2.960 118.629 115.700 -0.052 0.000 2.454 16 S HA 0.759 5.229 4.470 -0.000 0.000 0.306 16 S C 0.349 174.930 174.600 -0.031 0.000 1.100 16 S CA -0.378 57.792 58.200 -0.050 0.000 1.087 16 S CB 1.542 64.707 63.200 -0.059 0.000 1.019 16 S HN 0.887 nan 8.310 nan 0.000 0.480 20 R N 0.455 121.094 120.500 0.230 0.000 2.505 20 R HA 0.522 4.862 4.340 -0.000 0.000 0.284 20 R C 0.022 176.390 176.300 0.114 0.000 1.324 20 R CA -0.471 55.714 56.100 0.143 0.000 1.432 20 R CB 1.311 31.692 30.300 0.135 0.000 1.107 20 R HN 0.662 nan 8.270 nan 0.000 0.587 21 V N -1.276 118.689 119.914 0.084 0.000 3.126 21 V HA 0.698 4.818 4.120 -0.000 0.000 0.314 21 V C 0.839 176.933 176.094 0.000 0.000 1.138 21 V CA -0.256 62.063 62.300 0.032 0.000 1.034 21 V CB 1.681 33.494 31.823 -0.015 0.000 1.075 21 V HN 0.849 nan 8.190 nan 0.000 0.442 22 S N 0.763 116.460 115.700 -0.006 0.000 3.927 22 S HA -0.361 4.109 4.470 -0.000 0.000 0.618 22 S C 1.057 175.568 174.600 -0.149 0.000 2.201 22 S CA 1.489 59.665 58.200 -0.041 0.000 4.160 22 S CB -1.978 61.231 63.200 0.016 0.000 0.266 22 S HN 1.380 nan 8.310 nan 0.000 0.760 23 L N 2.284 123.444 121.223 -0.105 0.000 2.127 23 L HA -0.072 4.268 4.340 -0.000 0.000 0.211 23 L C 3.003 179.836 176.870 -0.062 0.000 1.089 23 L CA 2.012 56.787 54.840 -0.107 0.000 0.757 23 L CB -1.229 40.804 42.059 -0.044 0.000 0.899 23 L HN 1.018 nan 8.230 nan 0.000 0.434 24 T N -4.675 109.862 114.554 -0.030 0.000 3.160 24 T HA 0.019 4.369 4.350 -0.000 0.000 0.257 24 T C 1.454 176.163 174.700 0.015 0.000 1.147 24 T CA 0.350 62.450 62.100 -0.000 0.000 1.064 24 T CB 0.143 69.020 68.868 0.015 0.000 0.949 24 T HN 0.094 nan 8.240 nan 0.000 0.526 25 V N -0.008 119.906 119.914 0.000 0.000 2.806 25 V HA 0.066 4.186 4.120 -0.000 0.000 0.239 25 V C 2.632 178.731 176.094 0.007 0.000 1.113 25 V CA 0.407 62.724 62.300 0.030 0.000 1.137 25 V CB 0.164 32.016 31.823 0.050 0.000 0.865 25 V HN 0.303 nan 8.190 nan 0.000 0.482 26 V N 0.690 120.565 119.914 -0.064 0.000 2.282 26 V HA -0.309 3.811 4.120 -0.000 0.000 0.249 26 V C 2.215 178.298 176.094 -0.018 0.000 1.057 26 V CA 2.573 64.831 62.300 -0.070 0.000 1.032 26 V CB -0.548 31.082 31.823 -0.321 0.000 0.645 26 V HN 0.437 nan 8.190 nan 0.000 0.447 27 I N 0.205 120.757 120.570 -0.029 0.000 2.142 27 I HA -0.149 4.021 4.170 -0.000 0.000 0.240 27 I C -0.057 176.069 176.117 0.014 0.000 1.078 27 I CA 1.740 63.041 61.300 0.002 0.000 1.343 27 I CB -1.476 36.525 38.000 0.002 0.000 1.046 27 I HN 0.371 nan 8.210 nan 0.000 0.405 28 P HA -0.104 nan 4.420 nan 0.000 0.217 28 P C 1.902 179.202 177.300 -0.000 0.000 1.151 28 P CA 1.600 64.711 63.100 0.018 0.000 0.828 28 P CB -0.034 31.689 31.700 0.038 0.000 0.788 29 I N -1.055 119.514 120.570 -0.001 0.000 2.163 29 I HA -0.197 3.973 4.170 -0.000 0.000 0.240 29 I C 2.457 178.555 176.117 -0.031 0.000 1.081 29 I CA 1.360 62.630 61.300 -0.050 0.000 1.353 29 I CB -0.625 37.337 38.000 -0.063 0.000 1.054 29 I HN -0.150 nan 8.210 nan 0.000 0.407 30 L N -0.152 121.089 121.223 0.032 0.000 2.179 30 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 30 L C 2.640 179.578 176.870 0.114 0.000 1.096 30 L CA 0.797 55.706 54.840 0.114 0.000 0.779 30 L CB -0.337 41.808 42.059 0.142 0.000 0.922 30 L HN 0.168 nan 8.230 nan 0.000 0.443 31 S N -0.778 114.950 115.700 0.047 0.000 2.368 31 S HA -0.096 4.374 4.470 -0.000 0.000 0.225 31 S C 1.261 175.828 174.600 -0.055 0.000 1.030 31 S CA 0.582 58.784 58.200 0.005 0.000 0.999 31 S CB -0.145 63.055 63.200 0.001 0.000 0.844 31 S HN 0.319 nan 8.310 nan 0.000 0.459 35 F N 1.057 120.988 119.950 -0.032 0.000 2.520 35 F HA 0.584 5.111 4.527 -0.000 0.000 0.322 35 F C 0.319 176.117 175.800 -0.004 0.000 1.103 35 F CA -1.152 56.839 58.000 -0.014 0.000 0.926 35 F CB 2.119 41.112 39.000 -0.012 0.000 1.154 35 F HN -0.004 nan 8.300 nan 0.000 0.453 36 Q N 2.467 122.370 119.800 0.172 0.000 2.296 36 Q HA 0.449 4.789 4.340 -0.000 0.000 0.262 36 Q C -1.329 174.744 176.000 0.120 0.000 0.981 36 Q CA -0.310 55.557 55.803 0.107 0.000 0.905 36 Q CB 1.034 29.819 28.738 0.078 0.000 1.186 36 Q HN 0.581 nan 8.270 nan 0.000 0.399 37 V N 4.826 124.793 119.914 0.089 0.000 2.370 37 V HA 0.222 4.342 4.120 -0.000 0.000 0.279 37 V C -0.403 175.722 176.094 0.052 0.000 1.029 37 V CA -0.778 61.563 62.300 0.069 0.000 0.870 37 V CB 1.178 33.035 31.823 0.057 0.000 0.984 37 V HN 0.885 nan 8.190 nan 0.000 0.451 38 C N 8.248 127.566 119.300 0.030 0.000 2.225 38 C HA 0.416 4.876 4.460 -0.000 0.000 0.323 38 C C -1.976 173.062 174.990 0.081 0.000 1.164 38 C CA -1.428 57.608 59.018 0.030 0.000 1.565 38 C CB 0.214 27.919 27.740 -0.058 0.000 2.124 38 C HN 0.641 nan 8.230 nan 0.000 0.461 39 P HA 0.176 nan 4.420 nan 0.000 0.276 39 P C -0.768 176.655 177.300 0.206 0.000 1.230 39 P CA -0.183 62.994 63.100 0.129 0.000 0.776 39 P CB 1.141 32.887 31.700 0.077 0.000 0.888 40 L N 6.351 127.626 121.223 0.087 0.000 2.371 40 L HA 0.431 4.771 4.340 -0.000 0.000 0.262 40 L C -2.428 174.374 176.870 -0.114 0.000 1.054 40 L CA -2.641 52.135 54.840 -0.106 0.000 0.924 40 L CB 0.899 42.786 42.059 -0.287 0.000 1.295 40 L HN 0.172 nan 8.230 nan 0.000 0.441 41 P HA 0.177 nan 4.420 nan 0.000 0.276 41 P C 0.319 177.571 177.300 -0.080 0.000 1.235 41 P CA -0.136 62.928 63.100 -0.060 0.000 0.772 41 P CB 0.905 32.572 31.700 -0.054 0.000 0.871 42 T N 0.343 114.876 114.554 -0.035 0.000 3.051 42 T HA 0.436 4.786 4.350 -0.000 0.000 0.255 42 T C 0.661 175.347 174.700 -0.025 0.000 1.085 42 T CA 0.408 62.496 62.100 -0.020 0.000 1.109 42 T CB 0.058 68.955 68.868 0.049 0.000 0.921 42 T HN 0.656 nan 8.240 nan 0.000 0.488 43 A N -0.051 122.737 122.820 -0.054 0.000 2.597 43 A HA 0.636 4.956 4.320 -0.000 0.000 0.292 43 A C -1.724 175.750 177.584 -0.183 0.000 1.057 43 A CA -0.782 51.137 52.037 -0.197 0.000 0.674 43 A CB 1.256 20.126 19.000 -0.216 0.000 1.278 43 A HN 0.235 nan 8.150 nan 0.000 0.416 44 V N 1.078 120.837 119.914 -0.259 0.000 2.495 44 V HA 0.693 4.813 4.120 -0.000 0.000 0.298 44 V C -0.899 175.106 176.094 -0.148 0.000 1.031 44 V CA -0.314 61.890 62.300 -0.160 0.000 0.871 44 V CB 1.144 32.897 31.823 -0.116 0.000 0.988 44 V HN 0.734 nan 8.190 nan 0.000 0.432 45 L N 2.927 124.110 121.223 -0.066 0.000 2.371 45 L HA 0.499 4.839 4.340 -0.000 0.000 0.262 45 L C 1.236 178.114 176.870 0.012 0.000 1.006 45 L CA -0.119 54.736 54.840 0.025 0.000 0.818 45 L CB 2.266 44.343 42.059 0.030 0.000 1.354 45 L HN 0.668 nan 8.230 nan 0.000 0.415 46 S N -0.035 115.692 115.700 0.046 0.000 2.399 46 S HA 0.008 4.478 4.470 -0.000 0.000 0.231 46 S C 0.444 175.010 174.600 -0.057 0.000 1.022 46 S CA 0.879 59.074 58.200 -0.009 0.000 0.983 46 S CB -0.736 62.460 63.200 -0.007 0.000 0.803 46 S HN 0.823 nan 8.310 nan 0.000 0.480 47 N N -0.011 118.663 118.700 -0.043 0.000 3.355 47 N HA 0.089 4.829 4.740 -0.000 0.000 0.238 47 N C -1.285 174.176 175.510 -0.082 0.000 1.466 47 N CA -0.663 52.315 53.050 -0.120 0.000 0.882 47 N CB 0.422 38.722 38.487 -0.312 0.000 1.406 47 N HN 0.373 nan 8.380 nan 0.000 0.500 48 H N -1.644 117.460 119.070 0.056 0.000 2.660 48 H HA 0.300 4.856 4.556 -0.000 0.000 0.374 48 H C 1.180 176.416 175.328 -0.153 0.000 1.291 48 H CA 0.533 56.508 56.048 -0.121 0.000 1.437 48 H CB 0.065 29.742 29.762 -0.141 0.000 1.509 48 H HN 0.717 nan 8.280 nan 0.000 0.614 49 T N -2.032 112.411 114.554 -0.184 0.000 3.144 49 T HA 0.016 4.366 4.350 -0.000 0.000 0.249 49 T C 0.816 175.528 174.700 0.020 0.000 1.089 49 T CA 0.094 61.970 62.100 -0.374 0.000 0.989 49 T CB -0.307 68.122 68.868 -0.731 0.000 0.992 49 T HN 0.703 nan 8.240 nan 0.000 0.540 50 Q N -0.326 119.597 119.800 0.205 0.000 2.425 50 Q HA 0.181 4.521 4.340 -0.000 0.000 0.204 50 Q C -0.435 175.646 176.000 0.136 0.000 0.933 50 Q CA 0.027 55.906 55.803 0.126 0.000 0.939 50 Q CB 0.069 28.754 28.738 -0.088 0.000 1.044 50 Q HN 0.608 nan 8.270 nan 0.000 0.513 51 Y N 0.815 121.244 120.300 0.214 0.000 2.299 51 Y HA 0.026 4.576 4.550 -0.000 0.000 0.335 51 Y C -1.160 174.827 175.900 0.145 0.000 1.287 51 Y CA -1.873 56.289 58.100 0.103 0.000 1.424 51 Y CB 0.036 38.489 38.460 -0.012 0.000 1.326 51 Y HN -0.056 nan 8.280 nan 0.000 0.567 52 P HA -0.018 nan 4.420 nan 0.000 0.218 52 P C 0.004 177.392 177.300 0.147 0.000 1.149 52 P CA 1.387 64.589 63.100 0.171 0.000 0.817 52 P CB 0.315 32.083 31.700 0.113 0.000 0.785 53 G N -1.349 107.546 108.800 0.159 0.000 2.680 53 G HA2 0.661 4.621 3.960 -0.000 0.000 0.290 53 G HA3 0.661 4.621 3.960 -0.000 0.000 0.290 53 G C -1.675 173.320 174.900 0.158 0.000 1.355 53 G CA -0.712 44.394 45.100 0.010 0.000 0.903 53 G HN 0.080 nan 8.290 nan 0.000 0.474 54 F N -1.104 118.860 119.950 0.023 0.000 2.746 54 F HA 0.663 5.190 4.527 -0.000 0.000 0.311 54 F C -0.214 175.621 175.800 0.058 0.000 1.135 54 F CA -1.303 56.711 58.000 0.023 0.000 0.954 54 F CB 0.810 39.844 39.000 0.056 0.000 1.276 54 F HN 0.711 nan 8.300 nan 0.000 0.440 55 S N 1.477 117.307 115.700 0.217 0.000 2.601 55 S HA 0.783 5.253 4.470 -0.000 0.000 0.271 55 S C -1.168 173.682 174.600 0.417 0.000 1.305 55 S CA -0.381 57.935 58.200 0.193 0.000 1.022 55 S CB 1.667 64.923 63.200 0.094 0.000 0.940 55 S HN 1.036 nan 8.310 nan 0.000 0.525 56 F N 1.753 121.810 119.950 0.178 0.000 2.630 56 F HA 0.583 5.110 4.527 -0.000 0.000 0.325 56 F C -1.797 174.078 175.800 0.125 0.000 1.184 56 F CA -0.969 57.163 58.000 0.219 0.000 1.011 56 F CB 1.515 40.739 39.000 0.373 0.000 1.268 56 F HN 0.707 nan 8.300 nan 0.000 0.480 57 L N 6.402 127.356 121.223 -0.448 0.000 2.349 57 L HA 0.495 4.835 4.340 -0.000 0.000 0.278 57 L C -1.067 175.461 176.870 -0.570 0.000 0.996 57 L CA -0.256 54.388 54.840 -0.327 0.000 0.825 57 L CB 1.116 43.076 42.059 -0.165 0.000 1.243 57 L HN 0.581 nan 8.230 nan 0.000 0.412 58 D N 4.495 124.699 120.400 -0.327 0.000 2.343 58 D HA 0.156 4.796 4.640 -0.000 0.000 0.255 58 D C 0.347 176.580 176.300 -0.111 0.000 1.187 58 D CA 0.196 54.093 54.000 -0.170 0.000 0.875 58 D CB 1.028 41.908 40.800 0.133 0.000 1.136 58 D HN 0.671 nan 8.370 nan 0.000 0.469 59 L N 3.542 124.697 121.223 -0.113 0.000 2.741 59 L HA 0.050 4.389 4.340 -0.000 0.000 0.237 59 L C 1.917 178.740 176.870 -0.078 0.000 1.178 59 L CA -0.127 54.656 54.840 -0.096 0.000 0.973 59 L CB -0.012 41.979 42.059 -0.114 0.000 1.255 59 L HN 0.404 nan 8.230 nan 0.000 0.498 60 T N -0.324 114.202 114.554 -0.047 0.000 2.685 60 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 60 T C 1.289 175.957 174.700 -0.054 0.000 1.034 60 T CA 1.808 63.882 62.100 -0.043 0.000 1.149 60 T CB -0.058 68.801 68.868 -0.015 0.000 0.860 60 T HN 0.351 nan 8.240 nan 0.000 0.449 61 D N 0.060 120.431 120.400 -0.047 0.000 2.289 61 D HA 0.101 4.741 4.640 -0.000 0.000 0.207 61 D C 1.261 177.522 176.300 -0.066 0.000 0.966 61 D CA 0.427 54.399 54.000 -0.047 0.000 0.868 61 D CB -0.047 40.734 40.800 -0.032 0.000 0.943 61 D HN 0.382 nan 8.370 nan 0.000 0.514 65 K N 0.357 120.682 120.400 -0.126 0.000 2.097 65 K HA 0.104 4.424 4.320 -0.000 0.000 0.205 65 K C 1.860 178.352 176.600 -0.181 0.000 1.050 65 K CA 1.290 57.509 56.287 -0.114 0.000 0.938 65 K CB -0.080 32.363 32.500 -0.095 0.000 0.718 65 K HN 0.220 nan 8.250 nan 0.000 0.442 66 I N 1.040 121.425 120.570 -0.307 0.000 2.202 66 I HA -0.280 3.890 4.170 -0.000 0.000 0.242 66 I C 2.230 177.929 176.117 -0.697 0.000 1.091 66 I CA 1.271 62.241 61.300 -0.550 0.000 1.368 66 I CB -0.280 37.272 38.000 -0.748 0.000 1.058 66 I HN 0.078 nan 8.210 nan 0.000 0.410 67 I N 0.956 121.196 120.570 -0.550 0.000 2.163 67 I HA -0.333 3.837 4.170 -0.000 0.000 0.243 67 I C 2.821 178.989 176.117 0.086 0.000 1.085 67 I CA 1.507 62.666 61.300 -0.235 0.000 1.347 67 I CB -0.561 37.390 38.000 -0.082 0.000 1.044 67 I HN 0.199 nan 8.210 nan 0.000 0.408 68 A N 0.460 123.296 122.820 0.027 0.000 1.892 68 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 68 A C 2.242 179.905 177.584 0.131 0.000 1.188 68 A CA 1.865 53.958 52.037 0.093 0.000 0.631 68 A CB -0.506 18.516 19.000 0.037 0.000 0.822 68 A HN 0.403 nan 8.150 nan 0.000 0.447 69 E N -1.072 119.177 120.200 0.082 0.000 2.106 69 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 69 E C 1.817 178.620 176.600 0.340 0.000 0.984 69 E CA 0.887 57.377 56.400 0.151 0.000 0.806 69 E CB -0.394 29.361 29.700 0.093 0.000 0.750 69 E HN 0.860 nan 8.360 nan 0.000 0.458 70 W N 1.925 123.335 121.300 0.183 0.000 2.363 70 W HA -0.070 4.590 4.660 -0.000 0.000 0.296 70 W C 2.121 178.856 176.519 0.360 0.000 1.212 70 W CA 0.574 58.080 57.345 0.269 0.000 1.260 70 W CB -0.651 28.991 29.460 0.303 0.000 1.131 70 W HN 0.112 nan 8.180 nan 0.000 0.530 71 K N 0.287 121.059 120.400 0.619 0.000 2.026 71 K HA -0.176 4.143 4.320 -0.000 0.000 0.208 71 K C 1.981 178.696 176.600 0.193 0.000 1.048 71 K CA 1.548 58.043 56.287 0.347 0.000 0.929 71 K CB -0.412 32.248 32.500 0.267 0.000 0.713 71 K HN 0.042 nan 8.250 nan 0.000 0.439 72 K N 0.986 121.497 120.400 0.186 0.000 2.044 72 K HA -0.118 4.202 4.320 -0.000 0.000 0.210 72 K C 1.975 178.642 176.600 0.111 0.000 1.049 72 K CA 1.263 57.623 56.287 0.121 0.000 0.927 72 K CB -0.173 32.393 32.500 0.109 0.000 0.713 72 K HN 0.098 nan 8.250 nan 0.000 0.443 73 L N 1.036 122.351 121.223 0.153 0.000 2.549 73 L HA -0.090 4.250 4.340 -0.000 0.000 0.229 73 L C 0.012 176.915 176.870 0.054 0.000 1.158 73 L CA 0.644 55.546 54.840 0.105 0.000 0.842 73 L CB -0.547 41.588 42.059 0.127 0.000 0.952 73 L HN 0.325 nan 8.230 nan 0.000 0.452 74 E N -0.660 119.577 120.200 0.062 0.000 2.403 74 E HA -0.205 4.145 4.350 -0.000 0.000 0.241 74 E C 0.203 176.774 176.600 -0.049 0.000 1.201 74 E CA 0.327 56.726 56.400 -0.002 0.000 0.721 74 E CB -2.014 27.671 29.700 -0.026 0.000 1.245 74 E HN 0.431 nan 8.360 nan 0.000 0.392 75 V N -1.401 118.485 119.914 -0.046 0.000 2.599 75 V HA 0.047 4.167 4.120 -0.000 0.000 0.300 75 V C 0.533 176.421 176.094 -0.343 0.000 1.034 75 V CA 0.106 62.245 62.300 -0.268 0.000 1.115 75 V CB 0.950 32.461 31.823 -0.521 0.000 0.934 75 V HN 0.179 nan 8.190 nan 0.000 0.485 76 Q N 3.315 122.887 119.800 -0.380 0.000 2.274 76 Q HA 0.638 4.978 4.340 -0.000 0.000 0.260 76 Q C -1.456 174.296 176.000 -0.414 0.000 0.974 76 Q CA -0.404 55.225 55.803 -0.289 0.000 0.876 76 Q CB 2.246 30.906 28.738 -0.131 0.000 1.297 76 Q HN 0.795 nan 8.270 nan 0.000 0.446 77 F N 0.899 120.895 119.950 0.077 0.000 2.482 77 F HA 0.237 4.764 4.527 -0.000 0.000 0.331 77 F C 0.889 176.698 175.800 0.015 0.000 1.115 77 F CA -0.893 57.124 58.000 0.028 0.000 0.955 77 F CB 1.469 40.489 39.000 0.033 0.000 1.136 77 F HN 0.545 nan 8.300 nan 0.000 0.452 78 D N 1.682 122.204 120.400 0.203 0.000 2.234 78 D HA 0.147 4.787 4.640 -0.000 0.000 0.205 78 D C 0.461 176.794 176.300 0.054 0.000 0.962 78 D CA 0.840 54.896 54.000 0.094 0.000 0.855 78 D CB 0.503 41.342 40.800 0.066 0.000 0.951 78 D HN 0.431 nan 8.370 nan 0.000 0.500 79 A N 0.266 123.126 122.820 0.067 0.000 2.572 79 A HA 0.659 4.979 4.320 -0.000 0.000 0.295 79 A C -1.291 176.304 177.584 0.018 0.000 1.072 79 A CA -0.592 51.452 52.037 0.011 0.000 0.691 79 A CB 1.644 20.602 19.000 -0.069 0.000 1.291 79 A HN 0.008 nan 8.150 nan 0.000 0.404 80 I N 1.773 122.358 120.570 0.025 0.000 2.447 80 I HA 0.346 4.516 4.170 -0.000 0.000 0.287 80 I C -1.511 174.694 176.117 0.147 0.000 1.023 80 I CA -0.553 60.774 61.300 0.046 0.000 1.083 80 I CB 1.845 39.865 38.000 0.032 0.000 1.245 80 I HN 0.678 nan 8.210 nan 0.000 0.434 81 Y N 6.898 127.211 120.300 0.023 0.000 2.326 81 Y HA 0.536 5.086 4.550 -0.000 0.000 0.331 81 Y C -0.286 175.659 175.900 0.076 0.000 0.962 81 Y CA -1.465 56.677 58.100 0.071 0.000 1.167 81 Y CB 1.300 39.819 38.460 0.098 0.000 1.148 81 Y HN 0.653 nan 8.280 nan 0.000 0.463 82 T N 2.150 116.792 114.554 0.147 0.000 2.925 82 T HA 0.920 5.270 4.350 -0.000 0.000 0.285 82 T C 0.162 174.630 174.700 -0.386 0.000 1.021 82 T CA 0.025 61.983 62.100 -0.237 0.000 1.042 82 T CB 1.959 70.785 68.868 -0.070 0.000 1.037 82 T HN 0.871 nan 8.240 nan 0.000 0.481 83 G N 0.370 108.726 108.800 -0.738 0.000 3.321 83 G HA2 0.362 4.322 3.960 -0.000 0.000 0.169 83 G HA3 0.362 4.322 3.960 -0.000 0.000 0.169 83 G C -1.287 173.581 174.900 -0.053 0.000 1.153 83 G CA -0.861 44.055 45.100 -0.307 0.000 1.007 83 G HN 0.797 nan 8.290 nan 0.000 0.668 84 Y N 1.905 122.198 120.300 -0.010 0.000 2.650 84 Y HA 0.498 5.048 4.550 -0.000 0.000 0.331 84 Y C 0.139 176.076 175.900 0.061 0.000 1.165 84 Y CA 0.053 58.220 58.100 0.111 0.000 1.473 84 Y CB 0.047 38.578 38.460 0.117 0.000 1.224 84 Y HN 0.181 nan 8.280 nan 0.000 0.533 85 L N 5.751 126.883 121.223 -0.151 0.000 2.331 85 L HA 0.402 4.742 4.340 -0.000 0.000 0.275 85 L C 1.326 178.122 176.870 -0.122 0.000 1.022 85 L CA -0.349 54.428 54.840 -0.106 0.000 0.812 85 L CB 1.721 43.686 42.059 -0.156 0.000 1.257 85 L HN 0.857 nan 8.230 nan 0.000 0.435 86 G N 0.475 109.317 108.800 0.071 0.000 2.572 86 G HA2 0.017 3.977 3.960 -0.000 0.000 0.216 86 G HA3 0.017 3.977 3.960 -0.000 0.000 0.216 86 G C 0.449 175.454 174.900 0.174 0.000 1.133 86 G CA 0.828 46.081 45.100 0.255 0.000 0.791 86 G HN 0.595 nan 8.290 nan 0.000 0.538 87 S N -1.860 113.825 115.700 -0.025 0.000 2.578 87 S HA 0.453 4.923 4.470 -0.000 0.000 0.272 87 S C -2.720 171.795 174.600 -0.142 0.000 1.145 87 S CA -0.660 57.497 58.200 -0.073 0.000 0.835 87 S CB 1.491 64.697 63.200 0.011 0.000 1.104 87 S HN -0.151 nan 8.310 nan 0.000 0.458 88 P HA 0.028 nan 4.420 nan 0.000 0.218 88 P C 1.354 178.604 177.300 -0.083 0.000 1.148 88 P CA 0.915 63.928 63.100 -0.146 0.000 0.822 88 P CB -0.008 31.615 31.700 -0.129 0.000 0.784 89 R N -0.296 120.168 120.500 -0.059 0.000 2.159 89 R HA -0.156 4.184 4.340 -0.000 0.000 0.237 89 R C 2.219 178.501 176.300 -0.031 0.000 1.131 89 R CA 1.209 57.287 56.100 -0.036 0.000 0.982 89 R CB -0.439 29.847 30.300 -0.024 0.000 0.868 89 R HN 0.423 nan 8.270 nan 0.000 0.453 90 Q N -0.175 119.599 119.800 -0.043 0.000 2.297 90 Q HA -0.097 4.243 4.340 -0.000 0.000 0.204 90 Q C 1.787 177.776 176.000 -0.019 0.000 0.962 90 Q CA 0.722 56.501 55.803 -0.039 0.000 0.879 90 Q CB 0.045 28.750 28.738 -0.055 0.000 0.947 90 Q HN 0.263 nan 8.270 nan 0.000 0.462 91 I N 0.947 121.509 120.570 -0.014 0.000 2.226 91 I HA -0.308 3.862 4.170 -0.000 0.000 0.245 91 I C 2.517 178.682 176.117 0.080 0.000 1.100 91 I CA 1.418 62.736 61.300 0.031 0.000 1.374 91 I CB -0.343 37.683 38.000 0.043 0.000 1.057 91 I HN 0.151 nan 8.210 nan 0.000 0.413 92 Q N 1.041 120.873 119.800 0.054 0.000 2.061 92 Q HA -0.189 4.151 4.340 -0.000 0.000 0.204 92 Q C 2.117 178.163 176.000 0.076 0.000 0.984 92 Q CA 2.012 57.850 55.803 0.059 0.000 0.846 92 Q CB -0.458 28.290 28.738 0.016 0.000 0.902 92 Q HN 0.564 nan 8.270 nan 0.000 0.421 93 I N -0.621 119.980 120.570 0.051 0.000 2.226 93 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 93 I C 2.075 178.258 176.117 0.111 0.000 1.100 93 I CA 0.972 62.306 61.300 0.056 0.000 1.374 93 I CB -0.309 37.690 38.000 -0.003 0.000 1.057 93 I HN 0.079 nan 8.210 nan 0.000 0.413 94 V N -0.203 119.768 119.914 0.095 0.000 2.358 94 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 94 V C 2.588 178.811 176.094 0.216 0.000 1.047 94 V CA 2.078 64.474 62.300 0.159 0.000 1.035 94 V CB -0.459 31.410 31.823 0.077 0.000 0.658 94 V HN 0.451 nan 8.190 nan 0.000 0.452 95 S N -0.100 115.700 115.700 0.167 0.000 2.368 95 S HA -0.228 4.242 4.470 -0.000 0.000 0.225 95 S C 1.768 176.475 174.600 0.179 0.000 1.030 95 S CA 1.840 60.143 58.200 0.171 0.000 0.999 95 S CB -0.414 62.946 63.200 0.266 0.000 0.844 95 S HN 0.633 nan 8.310 nan 0.000 0.459 96 D N 0.427 120.937 120.400 0.184 0.000 2.117 96 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 96 D C 1.550 178.003 176.300 0.254 0.000 0.987 96 D CA 0.879 54.989 54.000 0.183 0.000 0.829 96 D CB -0.574 40.322 40.800 0.160 0.000 0.961 96 D HN 0.488 nan 8.370 nan 0.000 0.460 97 F N 1.544 121.583 119.950 0.149 0.000 2.065 97 F HA -0.186 4.341 4.527 -0.000 0.000 0.298 97 F C 2.147 178.104 175.800 0.261 0.000 1.112 97 F CA 1.210 59.334 58.000 0.207 0.000 1.212 97 F CB -0.492 38.547 39.000 0.065 0.000 0.975 97 F HN -0.123 nan 8.300 nan 0.000 0.476 98 I N 0.315 120.899 120.570 0.024 0.000 2.226 98 I HA -0.321 3.849 4.170 -0.000 0.000 0.245 98 I C 2.569 178.681 176.117 -0.009 0.000 1.100 98 I CA 1.748 63.001 61.300 -0.078 0.000 1.374 98 I CB -0.602 37.405 38.000 0.012 0.000 1.057 98 I HN 0.137 nan 8.210 nan 0.000 0.413 99 K N 0.837 121.271 120.400 0.057 0.000 2.032 99 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 99 K C 1.498 178.124 176.600 0.044 0.000 1.048 99 K CA 2.102 58.422 56.287 0.056 0.000 0.927 99 K CB -0.018 32.529 32.500 0.078 0.000 0.712 99 K HN 0.255 nan 8.250 nan 0.000 0.441 100 D N -0.834 119.618 120.400 0.086 0.000 2.289 100 D HA -0.047 4.593 4.640 -0.000 0.000 0.207 100 D C 1.067 177.314 176.300 -0.088 0.000 0.966 100 D CA 0.805 54.827 54.000 0.037 0.000 0.868 100 D CB 0.121 41.000 40.800 0.133 0.000 0.943 100 D HN 0.212 nan 8.370 nan 0.000 0.514 101 F N 0.742 120.600 119.950 -0.153 0.000 2.695 101 F HA 0.166 4.693 4.527 -0.000 0.000 0.303 101 F C 0.982 176.716 175.800 -0.110 0.000 1.091 101 F CA -0.475 57.434 58.000 -0.152 0.000 1.300 101 F CB 0.240 39.053 39.000 -0.312 0.000 1.071 101 F HN -0.226 nan 8.300 nan 0.000 0.578 102 R N 0.802 121.319 120.500 0.027 0.000 2.594 102 R HA 0.417 4.757 4.340 -0.000 0.000 0.272 102 R C -0.556 175.745 176.300 0.003 0.000 1.074 102 R CA -0.156 55.954 56.100 0.016 0.000 1.105 102 R CB 0.555 30.855 30.300 0.001 0.000 1.008 102 R HN 0.217 nan 8.270 nan 0.000 0.472 103 Q N 1.612 121.417 119.800 0.009 0.000 2.458 103 Q HA 0.268 4.607 4.340 -0.000 0.000 0.282 103 Q C -2.007 173.990 176.000 -0.004 0.000 1.106 103 Q CA -2.325 53.476 55.803 -0.003 0.000 0.814 103 Q CB 2.425 31.164 28.738 0.002 0.000 1.425 103 Q HN 0.452 nan 8.270 nan 0.000 0.437 104 P HA -0.170 nan 4.420 nan 0.000 0.216 104 P C -0.159 177.135 177.300 -0.009 0.000 1.150 104 P CA 1.444 64.539 63.100 -0.009 0.000 0.843 104 P CB 0.285 31.979 31.700 -0.011 0.000 0.787 105 D N -1.727 118.669 120.400 -0.007 0.000 2.388 105 D HA 0.099 4.739 4.640 -0.000 0.000 0.221 105 D C 0.009 176.305 176.300 -0.007 0.000 1.133 105 D CA 0.180 54.174 54.000 -0.009 0.000 0.831 105 D CB -0.092 40.703 40.800 -0.008 0.000 0.962 105 D HN 0.072 nan 8.370 nan 0.000 0.502 106 S N 0.883 116.583 115.700 0.000 0.000 2.558 106 S HA 0.071 4.541 4.470 -0.000 0.000 0.288 106 S C 0.105 174.696 174.600 -0.014 0.000 1.318 106 S CA -0.368 57.836 58.200 0.006 0.000 1.056 106 S CB 1.008 64.219 63.200 0.018 0.000 0.853 106 S HN 0.194 nan 8.310 nan 0.000 0.505 107 L N 4.878 126.085 121.223 -0.027 0.000 2.272 107 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 107 L C -1.029 175.824 176.870 -0.029 0.000 1.032 107 L CA -0.147 54.665 54.840 -0.046 0.000 0.810 107 L CB 0.518 42.523 42.059 -0.089 0.000 1.205 107 L HN 0.459 nan 8.230 nan 0.000 0.422 108 I N 6.666 127.225 120.570 -0.019 0.000 2.362 108 I HA 0.397 4.567 4.170 -0.000 0.000 0.289 108 I C -0.482 175.638 176.117 0.005 0.000 0.994 108 I CA -0.585 60.718 61.300 0.004 0.000 1.158 108 I CB 1.560 39.564 38.000 0.007 0.000 1.315 108 I HN 0.234 nan 8.210 nan 0.000 0.451 109 V N 5.392 125.328 119.914 0.036 0.000 2.487 109 V HA 0.732 4.851 4.120 -0.000 0.000 0.298 109 V C 0.206 176.386 176.094 0.145 0.000 1.028 109 V CA -0.654 61.666 62.300 0.034 0.000 0.860 109 V CB 1.741 33.501 31.823 -0.105 0.000 0.991 109 V HN 0.859 nan 8.190 nan 0.000 0.427 110 A N 2.991 125.881 122.820 0.118 0.000 2.311 110 A HA 0.640 4.960 4.320 -0.000 0.000 0.306 110 A C -0.684 177.003 177.584 0.171 0.000 1.189 110 A CA -0.485 51.638 52.037 0.143 0.000 0.791 110 A CB 0.887 19.931 19.000 0.073 0.000 1.172 110 A HN 0.748 nan 8.150 nan 0.000 0.481 111 D N 4.317 124.870 120.400 0.254 0.000 2.316 111 D HA 0.317 4.957 4.640 -0.000 0.000 0.245 111 D C -2.263 174.147 176.300 0.184 0.000 1.171 111 D CA -1.697 52.456 54.000 0.255 0.000 0.856 111 D CB 1.375 42.406 40.800 0.386 0.000 1.090 111 D HN 0.232 nan 8.370 nan 0.000 0.476 112 P HA 0.074 nan 4.420 nan 0.000 0.238 112 P C -0.348 177.050 177.300 0.164 0.000 1.794 112 P CA -0.440 62.733 63.100 0.121 0.000 1.088 112 P CB 0.158 31.914 31.700 0.093 0.000 1.923 113 V N 4.772 124.812 119.914 0.211 0.000 2.403 113 V HA 0.019 4.139 4.120 -0.000 0.000 0.265 113 V C 1.604 177.933 176.094 0.391 0.000 1.034 113 V CA 0.760 63.260 62.300 0.332 0.000 1.036 113 V CB 0.035 32.085 31.823 0.377 0.000 1.032 113 V HN 0.410 nan 8.190 nan 0.000 0.478 114 L N 3.833 125.235 121.223 0.298 0.000 2.885 114 L HA 0.629 4.969 4.340 -0.000 0.000 0.251 114 L C 0.954 177.656 176.870 -0.279 0.000 1.071 114 L CA 0.611 55.581 54.840 0.217 0.000 0.956 114 L CB 0.724 42.816 42.059 0.054 0.000 1.483 114 L HN 0.780 nan 8.230 nan 0.000 0.525 115 G N -1.165 107.205 108.800 -0.717 0.000 2.320 115 G HA2 0.385 4.345 3.960 -0.000 0.000 0.296 115 G HA3 0.385 4.345 3.960 -0.000 0.000 0.296 115 G C -2.488 171.945 174.900 -0.778 0.000 1.306 115 G CA -0.242 44.025 45.100 -1.389 0.000 0.836 115 G HN -0.171 nan 8.290 nan 0.000 0.517 116 D N -1.502 118.586 120.400 -0.521 0.000 2.639 116 D HA 0.385 5.025 4.640 -0.000 0.000 0.271 116 D C 0.152 176.362 176.300 -0.150 0.000 1.254 116 D CA -0.250 53.647 54.000 -0.171 0.000 0.810 116 D CB 1.316 42.108 40.800 -0.013 0.000 1.351 116 D HN 0.627 nan 8.370 nan 0.000 0.427 117 N N 0.287 118.913 118.700 -0.123 0.000 2.721 117 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 117 N C 0.693 176.003 175.510 -0.333 0.000 1.072 117 N CA 1.081 54.024 53.050 -0.178 0.000 0.710 117 N CB -0.965 37.472 38.487 -0.084 0.000 0.993 117 N HN 0.741 nan 8.380 nan 0.000 0.547 118 G N -0.687 107.790 108.800 -0.538 0.000 2.143 118 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.248 118 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.248 118 G C -0.017 174.749 174.900 -0.223 0.000 0.991 118 G CA 0.620 45.309 45.100 -0.686 0.000 0.689 118 G HN 0.665 nan 8.290 nan 0.000 0.522 119 R N -0.765 119.675 120.500 -0.100 0.000 2.626 119 R HA 0.572 4.912 4.340 -0.000 0.000 0.274 119 R C 0.122 176.370 176.300 -0.088 0.000 1.031 119 R CA -1.072 55.022 56.100 -0.010 0.000 0.898 119 R CB 0.872 31.138 30.300 -0.056 0.000 1.222 119 R HN 0.130 nan 8.270 nan 0.000 0.455 120 L N 3.862 125.027 121.223 -0.097 0.000 2.483 120 L HA 0.150 4.490 4.340 -0.000 0.000 0.276 120 L C -0.049 176.676 176.870 -0.241 0.000 1.213 120 L CA -0.113 54.572 54.840 -0.258 0.000 0.843 120 L CB 0.016 41.950 42.059 -0.208 0.000 1.107 120 L HN 0.512 nan 8.230 nan 0.000 0.487 121 Y N 0.838 120.967 120.300 -0.285 0.000 2.511 121 Y HA -0.049 4.501 4.550 -0.000 0.000 0.347 121 Y C 1.249 176.951 175.900 -0.331 0.000 1.257 121 Y CA -0.464 57.387 58.100 -0.414 0.000 1.469 121 Y CB -0.125 37.881 38.460 -0.756 0.000 1.353 121 Y HN 0.485 nan 8.280 nan 0.000 0.617 122 T N 4.559 119.117 114.554 0.007 0.000 2.905 122 T HA -0.057 4.292 4.350 -0.000 0.000 0.299 122 T C 0.655 175.419 174.700 0.107 0.000 1.024 122 T CA 0.575 62.722 62.100 0.078 0.000 1.151 122 T CB -0.178 68.803 68.868 0.189 0.000 0.987 122 T HN 0.726 nan 8.240 nan 0.000 0.535 123 N N -0.567 118.219 118.700 0.143 0.000 2.900 123 N HA -0.159 4.581 4.740 -0.000 0.000 0.240 123 N C -0.287 175.387 175.510 0.273 0.000 0.953 123 N CA 0.938 54.088 53.050 0.165 0.000 0.950 123 N CB -1.361 37.203 38.487 0.128 0.000 1.102 123 N HN 0.473 nan 8.380 nan 0.000 0.593 124 F N 2.084 122.022 119.950 -0.019 0.000 2.450 124 F HA 0.307 4.834 4.527 -0.000 0.000 0.339 124 F C 1.306 177.056 175.800 -0.084 0.000 1.146 124 F CA -0.647 57.313 58.000 -0.067 0.000 1.267 124 F CB 0.547 39.496 39.000 -0.085 0.000 1.178 124 F HN 0.121 nan 8.300 nan 0.000 0.585 130 K N 0.893 121.289 120.400 -0.007 0.000 2.057 130 K HA -0.056 4.264 4.320 -0.000 0.000 0.207 130 K C 0.950 177.565 176.600 0.025 0.000 1.049 130 K CA 1.209 57.506 56.287 0.017 0.000 0.931 130 K CB -0.015 32.490 32.500 0.009 0.000 0.714 130 K HN 0.449 nan 8.250 nan 0.000 0.440 134 H N 1.445 120.523 119.070 0.014 0.000 2.363 134 H HA 0.060 4.616 4.556 -0.000 0.000 0.301 134 H C 1.818 177.159 175.328 0.021 0.000 1.074 134 H CA 1.721 57.778 56.048 0.016 0.000 1.354 134 H CB 0.133 29.902 29.762 0.011 0.000 1.397 134 H HN 0.075 nan 8.280 nan 0.000 0.516 135 L N 1.290 122.406 121.223 -0.178 0.000 2.079 135 L HA -0.130 4.210 4.340 -0.000 0.000 0.210 135 L C 2.322 179.084 176.870 -0.179 0.000 1.081 135 L CA 1.928 56.646 54.840 -0.203 0.000 0.752 135 L CB -0.913 41.121 42.059 -0.043 0.000 0.896 135 L HN 0.659 nan 8.230 nan 0.000 0.433 136 I N -2.963 117.548 120.570 -0.097 0.000 2.454 136 I HA -0.206 3.964 4.170 -0.000 0.000 0.254 136 I C 2.232 178.307 176.117 -0.070 0.000 1.156 136 I CA 1.543 62.813 61.300 -0.050 0.000 1.433 136 I CB -1.512 36.486 38.000 -0.003 0.000 1.082 136 I HN 0.408 nan 8.210 nan 0.000 0.432 137 T N -1.135 113.344 114.554 -0.125 0.000 2.946 137 T HA -0.058 4.292 4.350 -0.000 0.000 0.271 137 T C 1.548 176.191 174.700 -0.095 0.000 1.104 137 T CA 0.881 62.923 62.100 -0.096 0.000 1.114 137 T CB -0.330 68.483 68.868 -0.091 0.000 0.867 137 T HN 0.367 nan 8.240 nan 0.000 0.513 138 K N 1.126 121.449 120.400 -0.129 0.000 2.393 138 K HA 0.499 4.819 4.320 -0.000 0.000 0.193 138 K C 0.904 177.486 176.600 -0.031 0.000 1.026 138 K CA 0.242 56.486 56.287 -0.071 0.000 1.064 138 K CB 0.169 32.624 32.500 -0.075 0.000 0.833 138 K HN 0.569 nan 8.250 nan 0.000 0.521 139 A N 1.337 124.142 122.820 -0.024 0.000 2.295 139 A HA 0.313 4.633 4.320 -0.000 0.000 0.318 139 A C 0.289 177.871 177.584 -0.003 0.000 1.134 139 A CA -0.545 51.489 52.037 -0.004 0.000 0.827 139 A CB 0.723 19.730 19.000 0.011 0.000 1.136 139 A HN -0.035 nan 8.150 nan 0.000 0.493 140 D N -0.074 120.322 120.400 -0.006 0.000 2.183 140 D HA 0.084 4.724 4.640 -0.000 0.000 0.205 140 D C 0.058 176.350 176.300 -0.012 0.000 0.962 140 D CA 1.413 55.405 54.000 -0.014 0.000 0.849 140 D CB 0.241 41.025 40.800 -0.027 0.000 0.978 140 D HN 0.200 nan 8.370 nan 0.000 0.488 141 V N 2.045 121.954 119.914 -0.009 0.000 2.638 141 V HA 0.399 4.519 4.120 -0.000 0.000 0.306 141 V C -0.129 175.981 176.094 0.027 0.000 1.052 141 V CA -0.945 61.353 62.300 -0.003 0.000 0.885 141 V CB 2.406 34.206 31.823 -0.039 0.000 0.999 141 V HN 0.013 nan 8.190 nan 0.000 0.424 142 I N 1.602 122.205 120.570 0.054 0.000 2.785 142 I HA 0.877 5.047 4.170 -0.000 0.000 0.302 142 I C 0.097 176.281 176.117 0.112 0.000 1.069 142 I CA -0.481 60.866 61.300 0.079 0.000 1.045 142 I CB 2.828 40.869 38.000 0.067 0.000 1.236 142 I HN 0.624 nan 8.210 nan 0.000 0.429 143 T N 0.614 115.251 114.554 0.139 0.000 3.741 143 T HA 0.422 4.771 4.350 -0.000 0.000 0.242 143 T C -2.570 172.209 174.700 0.132 0.000 1.042 143 T CA -1.325 60.881 62.100 0.177 0.000 1.278 143 T CB -0.237 68.799 68.868 0.280 0.000 0.994 143 T HN 0.539 nan 8.240 nan 0.000 0.594 144 P HA 0.084 nan 4.420 nan 0.000 0.265 144 P C -0.031 177.291 177.300 0.038 0.000 1.193 144 P CA -0.000 63.141 63.100 0.068 0.000 0.765 144 P CB 0.651 32.368 31.700 0.028 0.000 0.823 145 N N 2.760 121.492 118.700 0.052 0.000 2.347 145 N HA 0.000 4.740 4.740 -0.000 0.000 0.253 145 N C 1.009 176.540 175.510 0.035 0.000 1.274 145 N CA -0.521 52.551 53.050 0.036 0.000 0.941 145 N CB -0.465 38.059 38.487 0.062 0.000 1.200 145 N HN 0.181 nan 8.380 nan 0.000 0.514 146 L N -0.562 120.700 121.223 0.064 0.000 2.083 146 L HA -0.095 4.245 4.340 -0.000 0.000 0.209 146 L C 1.814 178.822 176.870 0.230 0.000 1.083 146 L CA 1.936 56.815 54.840 0.065 0.000 0.752 146 L CB -1.246 40.905 42.059 0.153 0.000 0.899 146 L HN 0.776 nan 8.230 nan 0.000 0.433 147 T N -0.732 114.008 114.554 0.310 0.000 2.746 147 T HA -0.197 4.153 4.350 -0.000 0.000 0.267 147 T C 1.686 176.548 174.700 0.270 0.000 1.039 147 T CA 1.795 64.084 62.100 0.316 0.000 1.142 147 T CB -0.203 68.733 68.868 0.114 0.000 0.866 147 T HN 0.453 nan 8.240 nan 0.000 0.444 148 E N 0.612 120.922 120.200 0.182 0.000 2.106 148 E HA -0.052 4.298 4.350 -0.000 0.000 0.192 148 E C 2.109 178.759 176.600 0.084 0.000 0.984 148 E CA 0.548 57.053 56.400 0.176 0.000 0.806 148 E CB -0.260 29.511 29.700 0.119 0.000 0.750 148 E HN 0.242 nan 8.360 nan 0.000 0.458 149 L N 0.181 121.364 121.223 -0.067 0.000 2.012 149 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 149 L C 1.781 178.452 176.870 -0.331 0.000 1.073 149 L CA 1.828 56.499 54.840 -0.281 0.000 0.748 149 L CB -0.408 41.321 42.059 -0.551 0.000 0.891 149 L HN 0.010 nan 8.230 nan 0.000 0.431 150 F N -1.958 117.908 119.950 -0.140 0.000 2.234 150 F HA -0.059 4.468 4.527 -0.000 0.000 0.296 150 F C 2.160 177.863 175.800 -0.163 0.000 1.089 150 F CA 0.975 58.844 58.000 -0.219 0.000 1.343 150 F CB -0.923 37.917 39.000 -0.266 0.000 1.040 150 F HN 0.021 nan 8.300 nan 0.000 0.498 151 Y N 0.358 120.746 120.300 0.146 0.000 2.165 151 Y HA -0.234 4.316 4.550 -0.000 0.000 0.286 151 Y C 2.370 178.297 175.900 0.044 0.000 1.155 151 Y CA 1.320 59.468 58.100 0.080 0.000 1.164 151 Y CB -1.040 37.456 38.460 0.060 0.000 0.978 151 Y HN -0.002 nan 8.280 nan 0.000 0.513 152 L N -0.853 120.469 121.223 0.166 0.000 2.046 152 L HA -0.229 4.111 4.340 -0.000 0.000 0.208 152 L C 1.932 178.835 176.870 0.055 0.000 1.077 152 L CA 1.210 56.102 54.840 0.087 0.000 0.747 152 L CB -0.596 41.488 42.059 0.042 0.000 0.896 152 L HN 0.227 nan 8.230 nan 0.000 0.432 153 L N -0.631 120.602 121.223 0.017 0.000 2.599 153 L HA -0.028 4.312 4.340 -0.000 0.000 0.230 153 L C 0.180 177.081 176.870 0.052 0.000 1.141 153 L CA -0.035 54.815 54.840 0.017 0.000 0.877 153 L CB -0.449 41.588 42.059 -0.037 0.000 1.009 153 L HN 0.282 nan 8.230 nan 0.000 0.447 154 D N 1.293 121.737 120.400 0.074 0.000 2.737 154 D HA -0.174 4.466 4.640 -0.000 0.000 0.238 154 D C -0.169 176.164 176.300 0.055 0.000 1.157 154 D CA 0.707 54.752 54.000 0.075 0.000 0.694 154 D CB -0.181 40.660 40.800 0.068 0.000 1.021 154 D HN 0.345 nan 8.370 nan 0.000 0.420 155 E N -0.333 119.899 120.200 0.054 0.000 2.392 155 E HA 0.575 4.925 4.350 -0.000 0.000 0.269 155 E C -2.441 174.118 176.600 -0.068 0.000 0.924 155 E CA -1.809 54.609 56.400 0.031 0.000 0.784 155 E CB 1.113 30.882 29.700 0.116 0.000 1.292 155 E HN 0.037 nan 8.360 nan 0.000 0.447 156 P HA 0.089 nan 4.420 nan 0.000 0.275 156 P C -0.627 176.341 177.300 -0.553 0.000 1.228 156 P CA -0.279 62.670 63.100 -0.251 0.000 0.786 156 P CB 0.141 31.731 31.700 -0.183 0.000 0.927 157 Y N 3.109 123.040 120.300 -0.614 0.000 2.810 157 Y HA 0.020 4.570 4.550 -0.000 0.000 0.332 157 Y C 0.709 176.095 175.900 -0.855 0.000 1.243 157 Y CA 0.600 58.219 58.100 -0.802 0.000 1.537 157 Y CB 0.257 38.497 38.460 -0.366 0.000 1.265 157 Y HN 0.242 nan 8.280 nan 0.000 0.572 158 K N 5.303 124.638 120.400 -1.775 0.000 2.541 158 K HA 0.706 5.026 4.320 -0.000 0.000 0.250 158 K C -0.611 175.516 176.600 -0.789 0.000 0.950 158 K CA -0.310 55.409 56.287 -0.946 0.000 0.805 158 K CB 1.536 33.671 32.500 -0.609 0.000 1.166 158 K HN 0.598 nan 8.250 nan 0.000 0.430 159 A N 2.864 125.389 122.820 -0.493 0.000 2.014 159 A HA 0.054 4.374 4.320 -0.000 0.000 0.218 159 A C 0.874 178.408 177.584 -0.084 0.000 1.163 159 A CA 1.654 53.548 52.037 -0.239 0.000 0.652 159 A CB -0.581 18.426 19.000 0.011 0.000 0.808 159 A HN 0.911 nan 8.150 nan 0.000 0.449 160 D N 0.022 120.384 120.400 -0.063 0.000 2.432 160 D HA 0.589 5.229 4.640 -0.000 0.000 0.265 160 D C -0.515 175.791 176.300 0.010 0.000 1.160 160 D CA -0.114 53.892 54.000 0.011 0.000 0.911 160 D CB 0.591 41.417 40.800 0.044 0.000 1.052 160 D HN 0.186 nan 8.370 nan 0.000 0.508 161 S N 0.278 115.993 115.700 0.025 0.000 2.549 161 S HA 0.722 5.192 4.470 -0.000 0.000 0.297 161 S C 0.892 175.470 174.600 -0.036 0.000 1.115 161 S CA -0.579 57.637 58.200 0.028 0.000 1.059 161 S CB 1.637 64.924 63.200 0.144 0.000 1.046 161 S HN 0.810 nan 8.310 nan 0.000 0.506 162 T N 0.015 114.527 114.554 -0.070 0.000 2.856 162 T HA 0.149 4.499 4.350 -0.000 0.000 0.306 162 T C 0.485 175.120 174.700 -0.108 0.000 1.062 162 T CA -0.315 61.732 62.100 -0.089 0.000 1.083 162 T CB 0.247 69.055 68.868 -0.101 0.000 0.984 162 T HN 0.401 nan 8.240 nan 0.000 0.542 163 D N 0.229 120.594 120.400 -0.058 0.000 2.144 163 D HA -0.075 4.565 4.640 -0.000 0.000 0.199 163 D C 2.103 178.344 176.300 -0.099 0.000 0.984 163 D CA 0.978 54.973 54.000 -0.008 0.000 0.834 163 D CB -0.043 40.814 40.800 0.095 0.000 0.955 163 D HN 0.603 nan 8.370 nan 0.000 0.465 164 E N 0.613 120.731 120.200 -0.137 0.000 2.110 164 E HA -0.145 4.205 4.350 -0.000 0.000 0.193 164 E C 1.997 178.442 176.600 -0.259 0.000 0.988 164 E CA 0.657 56.942 56.400 -0.193 0.000 0.804 164 E CB -0.115 29.485 29.700 -0.167 0.000 0.745 164 E HN 0.504 nan 8.360 nan 0.000 0.458 165 E N 0.487 120.514 120.200 -0.289 0.000 2.077 165 E HA -0.132 4.218 4.350 -0.000 0.000 0.193 165 E C 2.334 178.515 176.600 -0.698 0.000 0.989 165 E CA 0.633 56.730 56.400 -0.506 0.000 0.800 165 E CB -0.106 29.349 29.700 -0.408 0.000 0.746 165 E HN 0.172 nan 8.360 nan 0.000 0.452 166 L N 0.880 121.880 121.223 -0.372 0.000 2.046 166 L HA -0.222 4.118 4.340 -0.000 0.000 0.208 166 L C 2.336 179.143 176.870 -0.106 0.000 1.077 166 L CA 1.315 56.026 54.840 -0.214 0.000 0.747 166 L CB -0.223 41.592 42.059 -0.406 0.000 0.896 166 L HN 0.050 nan 8.230 nan 0.000 0.432 167 K N -0.680 119.648 120.400 -0.121 0.000 2.057 167 K HA -0.178 4.142 4.320 -0.000 0.000 0.207 167 K C 2.118 178.672 176.600 -0.076 0.000 1.049 167 K CA 0.917 57.169 56.287 -0.058 0.000 0.931 167 K CB -0.071 32.188 32.500 -0.402 0.000 0.714 167 K HN 0.136 nan 8.250 nan 0.000 0.440 168 E N 0.360 120.433 120.200 -0.211 0.000 2.058 168 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 168 E C 2.016 178.558 176.600 -0.096 0.000 0.997 168 E CA 1.532 57.813 56.400 -0.198 0.000 0.801 168 E CB -0.183 29.336 29.700 -0.301 0.000 0.746 168 E HN 0.329 nan 8.360 nan 0.000 0.450 169 Y N 0.509 120.756 120.300 -0.087 0.000 2.224 169 Y HA -0.126 4.424 4.550 -0.000 0.000 0.289 169 Y C 2.481 178.330 175.900 -0.085 0.000 1.146 169 Y CA 0.612 58.648 58.100 -0.107 0.000 1.182 169 Y CB -0.757 37.595 38.460 -0.180 0.000 0.983 169 Y HN 0.015 nan 8.280 nan 0.000 0.524 170 L N -0.673 120.610 121.223 0.100 0.000 2.056 170 L HA -0.210 4.130 4.340 -0.000 0.000 0.207 170 L C 2.567 179.398 176.870 -0.064 0.000 1.078 170 L CA 1.312 56.190 54.840 0.063 0.000 0.749 170 L CB -0.379 41.762 42.059 0.137 0.000 0.901 170 L HN 0.110 nan 8.230 nan 0.000 0.433 171 R N -0.236 120.163 120.500 -0.169 0.000 2.066 171 R HA -0.112 4.228 4.340 -0.000 0.000 0.232 171 R C 2.312 178.576 176.300 -0.060 0.000 1.131 171 R CA 1.110 57.069 56.100 -0.235 0.000 0.955 171 R CB -0.448 29.726 30.300 -0.209 0.000 0.851 171 R HN 0.287 nan 8.270 nan 0.000 0.432 172 L N 0.802 122.018 121.223 -0.011 0.000 2.013 172 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 172 L C 2.428 179.316 176.870 0.031 0.000 1.073 172 L CA 1.428 56.283 54.840 0.024 0.000 0.753 172 L CB -0.433 41.662 42.059 0.060 0.000 0.890 172 L HN 0.238 nan 8.230 nan 0.000 0.432 173 L N -1.428 119.816 121.223 0.034 0.000 2.093 173 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 173 L C 2.771 179.674 176.870 0.056 0.000 1.085 173 L CA 1.088 55.951 54.840 0.039 0.000 0.755 173 L CB -0.411 41.669 42.059 0.035 0.000 0.904 173 L HN 0.225 nan 8.230 nan 0.000 0.435 174 S N -0.403 115.343 115.700 0.077 0.000 2.423 174 S HA -0.176 4.294 4.470 -0.000 0.000 0.231 174 S C 1.512 176.163 174.600 0.085 0.000 1.014 174 S CA 1.227 59.499 58.200 0.119 0.000 0.965 174 S CB -0.182 63.166 63.200 0.246 0.000 0.785 174 S HN 0.386 nan 8.310 nan 0.000 0.495 175 D N 1.199 121.635 120.400 0.060 0.000 2.264 175 D HA -0.015 4.625 4.640 -0.000 0.000 0.208 175 D C 1.757 178.082 176.300 0.042 0.000 0.966 175 D CA 0.708 54.736 54.000 0.048 0.000 0.864 175 D CB -0.088 40.733 40.800 0.035 0.000 0.933 175 D HN 0.313 nan 8.370 nan 0.000 0.499 176 K N -0.383 120.041 120.400 0.040 0.000 2.504 176 K HA 0.089 4.409 4.320 -0.000 0.000 0.195 176 K C 1.516 178.133 176.600 0.027 0.000 1.036 176 K CA 0.769 57.076 56.287 0.034 0.000 0.984 176 K CB 0.692 33.210 32.500 0.030 0.000 0.788 176 K HN 0.283 nan 8.250 nan 0.000 0.488 177 G N 0.210 109.029 108.800 0.032 0.000 3.898 177 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.196 177 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.196 177 G C -2.445 172.471 174.900 0.026 0.000 1.322 177 G CA -0.719 44.395 45.100 0.024 0.000 0.942 177 G HN 0.156 nan 8.290 nan 0.000 0.400 178 P HA 0.226 nan 4.420 nan 0.000 0.268 178 P C 0.482 177.805 177.300 0.038 0.000 1.204 178 P CA 0.258 63.374 63.100 0.028 0.000 0.768 178 P CB 1.195 32.915 31.700 0.033 0.000 0.842 179 Q N 2.400 122.204 119.800 0.007 0.000 2.123 179 Q HA -0.003 4.337 4.340 -0.000 0.000 0.199 179 Q C -0.212 175.751 176.000 -0.061 0.000 0.966 179 Q CA 1.123 56.911 55.803 -0.026 0.000 0.845 179 Q CB 0.256 28.965 28.738 -0.049 0.000 0.907 179 Q HN 0.249 nan 8.270 nan 0.000 0.439 180 V N 1.690 121.586 119.914 -0.030 0.000 2.384 180 V HA 0.360 4.480 4.120 -0.000 0.000 0.287 180 V C -0.664 175.461 176.094 0.051 0.000 1.020 180 V CA -0.646 61.642 62.300 -0.020 0.000 0.850 180 V CB 1.724 33.523 31.823 -0.040 0.000 0.987 180 V HN -0.024 nan 8.190 nan 0.000 0.436 181 V N 6.625 126.605 119.914 0.109 0.000 2.540 181 V HA 0.581 4.701 4.120 -0.000 0.000 0.302 181 V C -0.429 175.765 176.094 0.166 0.000 1.035 181 V CA -0.433 61.950 62.300 0.138 0.000 0.873 181 V CB 1.970 33.891 31.823 0.163 0.000 0.992 181 V HN 0.712 nan 8.190 nan 0.000 0.428 182 I N 5.631 126.298 120.570 0.162 0.000 2.466 182 I HA 0.528 4.698 4.170 -0.000 0.000 0.289 182 I C -0.826 175.379 176.117 0.147 0.000 1.026 182 I CA -0.389 61.032 61.300 0.202 0.000 1.078 182 I CB 2.081 40.251 38.000 0.283 0.000 1.249 182 I HN 0.423 nan 8.210 nan 0.000 0.429 183 I N 5.470 126.124 120.570 0.140 0.000 2.339 183 I HA 0.354 4.524 4.170 -0.000 0.000 0.290 183 I C 0.537 176.674 176.117 0.034 0.000 0.994 183 I CA -0.305 61.033 61.300 0.064 0.000 1.191 183 I CB 1.794 39.814 38.000 0.033 0.000 1.343 183 I HN 0.606 nan 8.210 nan 0.000 0.458 184 T N 0.492 115.005 114.554 -0.069 0.000 2.923 184 T HA 0.420 4.770 4.350 -0.000 0.000 0.281 184 T C 0.502 175.175 174.700 -0.044 0.000 0.995 184 T CA -0.626 61.379 62.100 -0.160 0.000 0.985 184 T CB 1.455 70.086 68.868 -0.394 0.000 1.114 184 T HN 0.607 nan 8.240 nan 0.000 0.548 185 S N -1.198 114.479 115.700 -0.037 0.000 3.682 185 S HA -0.109 4.361 4.470 -0.000 0.000 0.354 185 S C 0.136 174.765 174.600 0.048 0.000 1.034 185 S CA 0.325 58.533 58.200 0.014 0.000 1.084 185 S CB -2.514 60.712 63.200 0.044 0.000 0.903 185 S HN 0.928 nan 8.310 nan 0.000 0.470 186 V N 2.014 121.963 119.914 0.057 0.000 2.406 186 V HA 0.320 4.440 4.120 -0.000 0.000 0.272 186 V C -1.671 174.467 176.094 0.073 0.000 1.043 186 V CA -1.919 60.425 62.300 0.072 0.000 0.915 186 V CB 0.773 32.650 31.823 0.090 0.000 0.988 186 V HN 0.085 nan 8.190 nan 0.000 0.466 187 P HA 0.060 nan 4.420 nan 0.000 0.268 187 P C -0.615 176.728 177.300 0.071 0.000 1.208 187 P CA 0.051 63.183 63.100 0.053 0.000 0.777 187 P CB 0.460 32.194 31.700 0.056 0.000 0.875 188 V N 3.065 123.008 119.914 0.048 0.000 2.328 188 V HA 0.123 4.243 4.120 -0.000 0.000 0.278 188 V C 0.350 176.493 176.094 0.082 0.000 1.021 188 V CA -0.525 61.818 62.300 0.071 0.000 0.838 188 V CB -0.028 31.806 31.823 0.019 0.000 0.999 188 V HN 0.595 nan 8.190 nan 0.000 0.447 189 H N 5.392 124.479 119.070 0.029 0.000 3.167 189 H HA -0.038 4.518 4.556 -0.000 0.000 0.306 189 H C 0.626 175.968 175.328 0.022 0.000 0.965 189 H CA 1.222 57.283 56.048 0.023 0.000 1.408 189 H CB 0.092 29.867 29.762 0.021 0.000 1.406 189 H HN 0.829 nan 8.280 nan 0.000 0.576 190 D N 3.499 123.670 120.400 -0.382 0.000 2.751 190 D HA -0.208 4.432 4.640 -0.000 0.000 0.233 190 D C -0.778 175.497 176.300 -0.041 0.000 1.149 190 D CA 1.482 55.354 54.000 -0.214 0.000 0.682 190 D CB -0.804 39.885 40.800 -0.186 0.000 1.068 190 D HN 0.784 nan 8.370 nan 0.000 0.429 191 E N -0.805 119.383 120.200 -0.020 0.000 2.768 191 E HA 0.122 4.472 4.350 -0.000 0.000 0.290 191 E C -2.071 174.533 176.600 0.005 0.000 1.100 191 E CA -1.293 55.116 56.400 0.016 0.000 0.768 191 E CB 1.803 31.504 29.700 0.000 0.000 1.501 191 E HN 0.006 nan 8.360 nan 0.000 0.384 192 P HA -0.110 nan 4.420 nan 0.000 0.245 192 P C 0.856 178.208 177.300 0.087 0.000 1.212 192 P CA 0.810 63.937 63.100 0.044 0.000 0.774 192 P CB -0.081 31.647 31.700 0.046 0.000 0.999 193 H N -0.735 118.349 119.070 0.024 0.000 2.529 193 H HA 0.344 4.900 4.556 -0.000 0.000 0.277 193 H C -0.176 175.171 175.328 0.031 0.000 1.004 193 H CA -0.165 55.908 56.048 0.042 0.000 1.167 193 H CB 0.318 30.110 29.762 0.051 0.000 1.445 193 H HN 0.014 nan 8.280 nan 0.000 0.554 194 K N 0.458 120.677 120.400 -0.303 0.000 2.400 194 K HA 0.402 4.722 4.320 -0.000 0.000 0.246 194 K C -0.915 175.571 176.600 -0.190 0.000 0.995 194 K CA -0.866 55.219 56.287 -0.337 0.000 0.840 194 K CB 2.723 35.001 32.500 -0.371 0.000 1.293 194 K HN 0.002 nan 8.250 nan 0.000 0.445 195 T N -0.129 114.283 114.554 -0.236 0.000 2.883 195 T HA 0.579 4.929 4.350 -0.000 0.000 0.296 195 T C -1.488 173.120 174.700 -0.153 0.000 1.117 195 T CA -0.536 61.455 62.100 -0.181 0.000 1.006 195 T CB 1.327 70.029 68.868 -0.278 0.000 1.191 195 T HN 0.700 nan 8.240 nan 0.000 0.508 196 S N 0.676 116.353 115.700 -0.038 0.000 2.618 196 S HA 0.843 5.313 4.470 -0.000 0.000 0.277 196 S C -1.453 173.202 174.600 0.092 0.000 1.138 196 S CA -0.730 57.480 58.200 0.018 0.000 0.844 196 S CB 1.546 64.810 63.200 0.107 0.000 1.127 196 S HN 0.588 nan 8.310 nan 0.000 0.474 197 V N 1.820 121.777 119.914 0.072 0.000 2.656 197 V HA 0.558 4.678 4.120 -0.000 0.000 0.307 197 V C -1.702 174.473 176.094 0.134 0.000 1.051 197 V CA -0.549 61.831 62.300 0.134 0.000 0.893 197 V CB 1.299 33.188 31.823 0.110 0.000 0.999 197 V HN 0.906 nan 8.190 nan 0.000 0.426 198 Y N 2.120 122.492 120.300 0.119 0.000 2.429 198 Y HA 0.839 5.389 4.550 -0.000 0.000 0.342 198 Y C 0.315 176.341 175.900 0.210 0.000 1.004 198 Y CA -0.584 57.620 58.100 0.173 0.000 1.075 198 Y CB 2.273 40.818 38.460 0.142 0.000 1.214 198 Y HN 0.785 nan 8.280 nan 0.000 0.455 199 A N 2.344 125.396 122.820 0.386 0.000 2.539 199 A HA 0.746 5.066 4.320 -0.000 0.000 0.296 199 A C -2.484 175.318 177.584 0.364 0.000 1.073 199 A CA -0.724 51.521 52.037 0.347 0.000 0.700 199 A CB 1.540 20.725 19.000 0.308 0.000 1.296 199 A HN 0.636 nan 8.150 nan 0.000 0.405 200 Y N 1.812 122.162 120.300 0.083 0.000 2.421 200 Y HA 0.635 5.185 4.550 -0.000 0.000 0.339 200 Y C -1.011 174.842 175.900 -0.079 0.000 0.996 200 Y CA -1.293 56.711 58.100 -0.160 0.000 1.046 200 Y CB 1.850 40.140 38.460 -0.284 0.000 1.226 200 Y HN 0.663 nan 8.280 nan 0.000 0.445 201 N N 4.927 123.174 118.700 -0.755 0.000 2.443 201 N HA 0.251 4.991 4.740 -0.000 0.000 0.269 201 N C 0.552 175.376 175.510 -1.144 0.000 0.985 201 N CA -0.458 52.184 53.050 -0.680 0.000 0.921 201 N CB 1.329 39.674 38.487 -0.238 0.000 1.195 201 N HN 0.951 nan 8.380 nan 0.000 0.492 202 R N 2.438 122.366 120.500 -0.953 0.000 2.148 202 R HA -0.063 4.277 4.340 -0.000 0.000 0.227 202 R C 0.183 176.335 176.300 -0.247 0.000 1.103 202 R CA 0.937 56.709 56.100 -0.547 0.000 0.983 202 R CB 0.109 30.361 30.300 -0.080 0.000 0.874 202 R HN 0.602 nan 8.270 nan 0.000 0.451 203 Q N -0.328 119.346 119.800 -0.210 0.000 2.286 203 Q HA 0.165 4.505 4.340 -0.000 0.000 0.265 203 Q C 0.357 176.291 176.000 -0.110 0.000 1.080 203 Q CA 0.959 56.694 55.803 -0.115 0.000 0.906 203 Q CB 0.672 29.356 28.738 -0.091 0.000 1.227 203 Q HN 0.437 nan 8.270 nan 0.000 0.409 204 G N 4.237 112.998 108.800 -0.066 0.000 2.199 204 G HA2 -0.401 3.559 3.960 -0.000 0.000 0.254 204 G HA3 -0.401 3.559 3.960 -0.000 0.000 0.254 204 G C 0.379 175.249 174.900 -0.050 0.000 0.982 204 G CA 0.133 45.209 45.100 -0.039 0.000 0.632 204 G HN 1.084 nan 8.290 nan 0.000 0.529 205 N N -0.497 118.135 118.700 -0.114 0.000 2.714 205 N HA -0.187 4.553 4.740 -0.000 0.000 0.253 205 N C 0.168 175.666 175.510 -0.020 0.000 1.024 205 N CA 1.703 54.736 53.050 -0.028 0.000 0.726 205 N CB -0.726 37.836 38.487 0.126 0.000 0.908 205 N HN 0.916 nan 8.380 nan 0.000 0.542 206 R N 0.833 121.192 120.500 -0.235 0.000 2.589 206 R HA 0.433 4.773 4.340 -0.000 0.000 0.293 206 R C -0.855 175.224 176.300 -0.368 0.000 0.963 206 R CA -0.571 55.396 56.100 -0.221 0.000 0.905 206 R CB 1.021 31.222 30.300 -0.165 0.000 1.144 206 R HN 0.164 nan 8.270 nan 0.000 0.459 207 Y N 0.793 120.882 120.300 -0.351 0.000 2.393 207 Y HA 0.394 4.944 4.550 -0.000 0.000 0.341 207 Y C -0.548 175.011 175.900 -0.570 0.000 0.988 207 Y CA -0.649 57.328 58.100 -0.204 0.000 1.078 207 Y CB 1.381 39.831 38.460 -0.018 0.000 1.203 207 Y HN 0.486 nan 8.280 nan 0.000 0.453 208 W N 1.788 123.213 121.300 0.208 0.000 2.882 208 W HA 0.750 5.410 4.660 0.000 0.000 0.345 208 W C -0.714 175.818 176.519 0.020 0.000 1.125 208 W CA -1.098 56.310 57.345 0.105 0.000 1.167 208 W CB 1.810 31.293 29.460 0.039 0.000 1.431 208 W HN 0.222 nan 8.180 nan 0.000 0.543 209 K N 0.777 121.302 120.400 0.208 0.000 2.502 209 K HA 0.767 5.087 4.320 -0.000 0.000 0.257 209 K C -2.109 174.504 176.600 0.022 0.000 0.938 209 K CA -0.641 55.573 56.287 -0.121 0.000 0.819 209 K CB 2.320 34.588 32.500 -0.386 0.000 1.333 209 K HN 0.397 nan 8.250 nan 0.000 0.434 210 V N 2.119 122.013 119.914 -0.034 0.000 2.638 210 V HA 0.383 4.503 4.120 -0.000 0.000 0.306 210 V C -0.776 175.300 176.094 -0.029 0.000 1.052 210 V CA -0.751 61.570 62.300 0.036 0.000 0.885 210 V CB 2.169 34.060 31.823 0.115 0.000 0.999 210 V HN 0.883 nan 8.190 nan 0.000 0.424 211 T N 3.907 118.445 114.554 -0.026 0.000 2.795 211 T HA 0.494 4.844 4.350 -0.000 0.000 0.282 211 T C -0.341 174.316 174.700 -0.071 0.000 0.980 211 T CA -0.260 61.806 62.100 -0.057 0.000 1.012 211 T CB 0.526 69.367 68.868 -0.043 0.000 0.936 211 T HN 0.868 nan 8.240 nan 0.000 0.457 212 C N 4.745 123.942 119.300 -0.172 0.000 2.455 212 C HA 0.643 5.103 4.460 -0.000 0.000 0.320 212 C C -2.398 172.399 174.990 -0.321 0.000 1.226 212 C CA -2.368 56.498 59.018 -0.253 0.000 1.569 212 C CB 1.528 28.950 27.740 -0.530 0.000 2.200 212 C HN 0.562 nan 8.230 nan 0.000 0.491 213 P HA 0.279 nan 4.420 nan 0.000 0.219 213 P C -1.256 176.138 177.300 0.156 0.000 1.847 213 P CA 0.432 63.490 63.100 -0.070 0.000 1.059 213 P CB -0.418 31.356 31.700 0.122 0.000 1.900 214 Y N -0.684 119.651 120.300 0.059 0.000 2.689 214 Y HA 0.579 5.129 4.550 -0.000 0.000 0.333 214 Y C -1.738 174.204 175.900 0.070 0.000 1.208 214 Y CA -1.750 56.421 58.100 0.118 0.000 1.055 214 Y CB 0.776 39.284 38.460 0.079 0.000 1.304 214 Y HN -0.179 nan 8.280 nan 0.000 0.455 215 L N 3.262 124.686 121.223 0.334 0.000 2.356 215 L HA 0.407 4.747 4.340 -0.000 0.000 0.264 215 L C -1.868 175.139 176.870 0.228 0.000 1.029 215 L CA -1.801 53.088 54.840 0.082 0.000 0.897 215 L CB 1.706 43.589 42.059 -0.294 0.000 1.256 215 L HN 0.513 nan 8.230 nan 0.000 0.444 216 P HA -0.178 nan 4.420 nan 0.000 0.220 216 P C 1.299 178.751 177.300 0.255 0.000 1.148 216 P CA 0.978 64.296 63.100 0.364 0.000 0.803 216 P CB 0.440 32.335 31.700 0.325 0.000 0.782 217 A N -0.662 122.228 122.820 0.117 0.000 2.172 217 A HA -0.165 4.155 4.320 -0.000 0.000 0.216 217 A C 1.880 179.530 177.584 0.111 0.000 1.154 217 A CA 0.878 52.968 52.037 0.089 0.000 0.701 217 A CB -1.733 17.294 19.000 0.045 0.000 0.789 217 A HN 0.325 nan 8.150 nan 0.000 0.465 218 H N -2.960 116.119 119.070 0.015 0.000 2.524 218 H HA -0.016 4.540 4.556 -0.000 0.000 0.282 218 H C -0.518 174.522 175.328 -0.479 0.000 1.016 218 H CA 0.509 56.397 56.048 -0.267 0.000 1.270 218 H CB 0.047 29.550 29.762 -0.430 0.000 1.394 218 H HN 0.604 nan 8.280 nan 0.000 0.568 219 Y N 0.278 120.672 120.300 0.157 0.000 2.426 219 Y HA 0.279 4.829 4.550 -0.000 0.000 0.325 219 Y C -2.412 173.493 175.900 0.009 0.000 0.989 219 Y CA -3.322 54.831 58.100 0.087 0.000 1.284 219 Y CB 0.960 39.472 38.460 0.086 0.000 1.104 219 Y HN -0.069 nan 8.280 nan 0.000 0.481 220 P HA 0.066 nan 4.420 nan 0.000 0.265 220 P C 0.924 178.187 177.300 -0.062 0.000 1.187 220 P CA 1.536 64.527 63.100 -0.181 0.000 0.766 220 P CB 0.703 31.971 31.700 -0.719 0.000 0.820 221 G N 1.602 110.375 108.800 -0.044 0.000 2.176 221 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 221 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 221 G C 1.049 176.013 174.900 0.108 0.000 0.979 221 G CA 0.605 45.726 45.100 0.034 0.000 0.641 221 G HN 0.607 nan 8.290 nan 0.000 0.530 222 T N -1.701 112.930 114.554 0.128 0.000 2.867 222 T HA 0.181 4.531 4.350 -0.000 0.000 0.268 222 T C 2.492 177.317 174.700 0.208 0.000 1.057 222 T CA 1.709 63.898 62.100 0.148 0.000 1.136 222 T CB -0.524 68.427 68.868 0.138 0.000 0.874 222 T HN 1.227 nan 8.240 nan 0.000 0.466 223 G N 1.682 110.602 108.800 0.200 0.000 2.442 223 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 223 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 223 G C 1.367 176.456 174.900 0.316 0.000 1.141 223 G CA 0.981 46.228 45.100 0.246 0.000 0.763 223 G HN 0.477 nan 8.290 nan 0.000 0.554 224 D N 0.130 120.686 120.400 0.261 0.000 2.117 224 D HA -0.063 4.577 4.640 -0.000 0.000 0.198 224 D C 2.656 179.107 176.300 0.252 0.000 0.982 224 D CA 1.343 55.505 54.000 0.270 0.000 0.828 224 D CB -0.461 40.436 40.800 0.163 0.000 0.967 224 D HN 0.198 nan 8.370 nan 0.000 0.464 225 T N 0.814 115.502 114.554 0.224 0.000 2.708 225 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 225 T C 1.710 176.549 174.700 0.232 0.000 1.037 225 T CA 0.661 62.894 62.100 0.222 0.000 1.146 225 T CB -0.480 68.528 68.868 0.233 0.000 0.865 225 T HN 0.103 nan 8.240 nan 0.000 0.435 226 F N 1.938 121.966 119.950 0.130 0.000 2.095 226 F HA -0.193 4.334 4.527 -0.000 0.000 0.298 226 F C 2.453 178.285 175.800 0.054 0.000 1.104 226 F CA 1.607 59.673 58.000 0.109 0.000 1.232 226 F CB -0.656 38.422 39.000 0.130 0.000 0.987 226 F HN 0.073 nan 8.300 nan 0.000 0.475 227 T N -0.808 113.888 114.554 0.236 0.000 2.942 227 T HA -0.104 4.246 4.350 -0.000 0.000 0.265 227 T C 2.167 176.726 174.700 -0.236 0.000 1.062 227 T CA 1.268 63.382 62.100 0.024 0.000 1.139 227 T CB -0.303 68.677 68.868 0.186 0.000 0.883 227 T HN 0.218 nan 8.240 nan 0.000 0.468 228 S N 1.113 116.789 115.700 -0.039 0.000 2.356 228 S HA -0.088 4.382 4.470 -0.000 0.000 0.223 228 S C 2.291 176.787 174.600 -0.173 0.000 1.032 228 S CA 0.913 59.081 58.200 -0.054 0.000 1.005 228 S CB -0.431 62.824 63.200 0.092 0.000 0.867 228 S HN 0.286 nan 8.310 nan 0.000 0.449 229 V N 2.148 121.942 119.914 -0.199 0.000 2.453 229 V HA -0.105 4.015 4.120 -0.000 0.000 0.247 229 V C 2.181 178.095 176.094 -0.301 0.000 1.048 229 V CA 1.026 63.169 62.300 -0.261 0.000 1.049 229 V CB -0.604 31.053 31.823 -0.277 0.000 0.672 229 V HN 0.391 nan 8.190 nan 0.000 0.457 230 I N 0.584 120.913 120.570 -0.402 0.000 2.163 230 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 230 I C 2.572 178.505 176.117 -0.307 0.000 1.085 230 I CA 2.071 63.134 61.300 -0.394 0.000 1.347 230 I CB -1.729 36.003 38.000 -0.446 0.000 1.044 230 I HN 0.333 nan 8.210 nan 0.000 0.408 231 T N 0.787 115.135 114.554 -0.344 0.000 2.652 231 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 231 T C 1.930 176.442 174.700 -0.314 0.000 1.039 231 T CA 1.750 63.639 62.100 -0.351 0.000 1.153 231 T CB -0.914 67.670 68.868 -0.473 0.000 0.863 231 T HN 0.531 nan 8.240 nan 0.000 0.428 232 G N 0.397 109.052 108.800 -0.241 0.000 2.422 232 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 232 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 232 G C 1.870 176.753 174.900 -0.029 0.000 1.146 232 G CA 1.267 46.307 45.100 -0.100 0.000 0.769 232 G HN 0.533 nan 8.290 nan 0.000 0.547 233 S N -0.291 115.343 115.700 -0.110 0.000 2.356 233 S HA 0.070 4.540 4.470 -0.000 0.000 0.223 233 S C 1.539 176.074 174.600 -0.108 0.000 1.032 233 S CA 0.160 58.297 58.200 -0.106 0.000 1.005 233 S CB -0.365 62.740 63.200 -0.160 0.000 0.867 233 S HN 0.247 nan 8.310 nan 0.000 0.449 237 G N 1.233 110.027 108.800 -0.012 0.000 2.179 237 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.220 237 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.220 237 G C -0.314 174.551 174.900 -0.058 0.000 0.990 237 G CA 0.068 45.147 45.100 -0.034 0.000 0.646 237 G HN 0.196 nan 8.290 nan 0.000 0.517 238 D N 1.285 121.640 120.400 -0.074 0.000 2.382 238 D HA 0.463 5.102 4.640 -0.000 0.000 0.240 238 D C 1.324 177.538 176.300 -0.144 0.000 1.146 238 D CA 0.784 54.721 54.000 -0.107 0.000 0.897 238 D CB 1.209 41.937 40.800 -0.121 0.000 1.197 238 D HN 0.583 nan 8.370 nan 0.000 0.432 239 S N 0.726 116.316 115.700 -0.183 0.000 2.600 239 S HA 0.037 4.506 4.470 -0.000 0.000 0.265 239 S C 1.169 175.565 174.600 -0.340 0.000 1.325 239 S CA -0.773 57.276 58.200 -0.251 0.000 1.002 239 S CB 0.842 63.858 63.200 -0.307 0.000 0.921 239 S HN 0.406 nan 8.310 nan 0.000 0.554 240 L N 1.662 122.655 121.223 -0.383 0.000 1.989 240 L HA 0.166 4.506 4.340 -0.000 0.000 0.211 240 L C -1.673 174.844 176.870 -0.588 0.000 1.071 240 L CA 1.604 56.203 54.840 -0.403 0.000 0.749 240 L CB -1.676 40.188 42.059 -0.324 0.000 0.890 240 L HN 0.572 nan 8.230 nan 0.000 0.431 244 L N 0.618 121.735 121.223 -0.176 0.000 2.042 244 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 244 L C 2.131 179.030 176.870 0.047 0.000 1.076 244 L CA 1.934 56.756 54.840 -0.030 0.000 0.749 244 L CB -0.513 41.564 42.059 0.030 0.000 0.893 244 L HN 0.396 nan 8.230 nan 0.000 0.432 245 D N 0.017 120.435 120.400 0.030 0.000 2.097 245 D HA -0.150 4.490 4.640 -0.000 0.000 0.195 245 D C 2.385 178.724 176.300 0.065 0.000 0.989 245 D CA 1.175 55.227 54.000 0.086 0.000 0.827 245 D CB -0.030 40.839 40.800 0.115 0.000 0.966 245 D HN 0.209 nan 8.370 nan 0.000 0.456 246 R N 0.469 120.970 120.500 0.002 0.000 2.083 246 R HA -0.085 4.255 4.340 -0.000 0.000 0.237 246 R C 2.301 178.618 176.300 0.027 0.000 1.137 246 R CA 1.344 57.441 56.100 -0.004 0.000 0.951 246 R CB -0.290 29.965 30.300 -0.074 0.000 0.851 246 R HN 0.092 nan 8.270 nan 0.000 0.434 247 A N 0.773 123.568 122.820 -0.043 0.000 1.873 247 A HA -0.166 4.154 4.320 -0.000 0.000 0.215 247 A C 2.313 180.027 177.584 0.217 0.000 1.186 247 A CA 2.043 54.059 52.037 -0.035 0.000 0.616 247 A CB -0.902 17.793 19.000 -0.508 0.000 0.823 247 A HN 0.519 nan 8.150 nan 0.000 0.442 248 T N -2.852 111.868 114.554 0.276 0.000 2.857 248 T HA -0.130 4.220 4.350 -0.000 0.000 0.266 248 T C 1.856 176.732 174.700 0.293 0.000 1.048 248 T CA 1.278 63.621 62.100 0.404 0.000 1.139 248 T CB -0.308 68.796 68.868 0.395 0.000 0.874 248 T HN 0.393 nan 8.240 nan 0.000 0.455 249 Q N -0.060 119.860 119.800 0.201 0.000 2.119 249 Q HA 0.048 4.388 4.340 -0.000 0.000 0.201 249 Q C 1.984 178.042 176.000 0.096 0.000 0.972 249 Q CA 1.001 56.886 55.803 0.138 0.000 0.847 249 Q CB -0.507 28.301 28.738 0.116 0.000 0.903 249 Q HN 0.636 nan 8.270 nan 0.000 0.433 250 F N 1.146 121.087 119.950 -0.014 0.000 2.113 250 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 250 F C 2.055 177.787 175.800 -0.113 0.000 1.103 250 F CA 0.928 58.897 58.000 -0.052 0.000 1.248 250 F CB -0.220 38.753 39.000 -0.045 0.000 0.999 250 F HN -0.071 nan 8.300 nan 0.000 0.475 251 I N -0.253 120.236 120.570 -0.134 0.000 2.226 251 I HA -0.275 3.895 4.170 -0.000 0.000 0.245 251 I C 2.374 178.111 176.117 -0.635 0.000 1.100 251 I CA 1.116 62.173 61.300 -0.406 0.000 1.374 251 I CB -0.582 37.208 38.000 -0.350 0.000 1.057 251 I HN 0.238 nan 8.210 nan 0.000 0.413 252 L N 0.624 121.566 121.223 -0.469 0.000 2.013 252 L HA -0.290 4.050 4.340 -0.000 0.000 0.212 252 L C 2.553 179.222 176.870 -0.335 0.000 1.073 252 L CA 1.951 56.606 54.840 -0.308 0.000 0.753 252 L CB -0.541 41.544 42.059 0.043 0.000 0.890 252 L HN 0.249 nan 8.230 nan 0.000 0.432 253 Q N -0.714 118.898 119.800 -0.314 0.000 2.079 253 Q HA -0.121 4.219 4.340 -0.000 0.000 0.200 253 Q C 2.152 177.894 176.000 -0.430 0.000 0.974 253 Q CA 1.320 56.933 55.803 -0.317 0.000 0.840 253 Q CB -0.591 27.992 28.738 -0.259 0.000 0.898 253 Q HN 0.722 nan 8.270 nan 0.000 0.430 254 G N 1.121 109.587 108.800 -0.556 0.000 2.442 254 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.219 254 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.219 254 G C 1.419 175.974 174.900 -0.576 0.000 1.141 254 G CA 0.636 45.409 45.100 -0.545 0.000 0.763 254 G HN 0.210 nan 8.290 nan 0.000 0.554 255 I N -0.266 119.889 120.570 -0.691 0.000 2.233 255 I HA -0.063 4.106 4.170 -0.000 0.000 0.243 255 I C 3.006 178.506 176.117 -1.029 0.000 1.093 255 I CA 0.687 61.459 61.300 -0.880 0.000 1.380 255 I CB -0.171 37.329 38.000 -0.833 0.000 1.067 255 I HN 0.053 nan 8.210 nan 0.000 0.413 256 R N 0.788 120.721 120.500 -0.944 0.000 2.120 256 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 256 R C 2.310 178.223 176.300 -0.645 0.000 1.123 256 R CA 1.318 56.779 56.100 -1.064 0.000 0.975 256 R CB -0.417 29.594 30.300 -0.482 0.000 0.866 256 R HN 0.350 nan 8.270 nan 0.000 0.446 257 A N 0.662 123.210 122.820 -0.453 0.000 2.125 257 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 257 A C 2.013 179.484 177.584 -0.188 0.000 1.156 257 A CA 1.793 53.681 52.037 -0.249 0.000 0.671 257 A CB -0.576 18.288 19.000 -0.227 0.000 0.794 257 A HN 0.482 nan 8.150 nan 0.000 0.459 258 T N -3.889 110.423 114.554 -0.404 0.000 3.107 258 T HA 0.307 4.657 4.350 -0.000 0.000 0.249 258 T C 0.121 174.679 174.700 -0.237 0.000 1.096 258 T CA -0.353 61.422 62.100 -0.541 0.000 1.012 258 T CB -0.426 67.908 68.868 -0.891 0.000 0.977 258 T HN 0.033 nan 8.240 nan 0.000 0.527 259 F N 1.777 121.640 119.950 -0.146 0.000 2.375 259 F HA 0.603 5.130 4.527 -0.000 0.000 0.333 259 F C 1.707 177.534 175.800 0.045 0.000 1.104 259 F CA -0.730 57.224 58.000 -0.077 0.000 1.149 259 F CB 0.640 39.633 39.000 -0.010 0.000 1.190 259 F HN 0.304 nan 8.300 nan 0.000 0.533 260 G N 2.154 111.071 108.800 0.195 0.000 2.141 260 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.231 260 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.231 260 G C -0.697 174.401 174.900 0.331 0.000 0.984 260 G CA 0.170 45.402 45.100 0.220 0.000 0.660 260 G HN 1.012 nan 8.290 nan 0.000 0.525 261 Y N -2.981 117.383 120.300 0.107 0.000 2.725 261 Y HA 0.752 5.301 4.550 -0.000 0.000 0.333 261 Y C -0.453 175.535 175.900 0.146 0.000 1.242 261 Y CA -1.044 57.120 58.100 0.106 0.000 1.059 261 Y CB 0.400 38.922 38.460 0.104 0.000 1.306 261 Y HN 0.328 nan 8.280 nan 0.000 0.454 262 E N 1.083 121.391 120.200 0.179 0.000 2.324 262 E HA 0.303 4.653 4.350 -0.000 0.000 0.271 262 E C -2.083 174.569 176.600 0.088 0.000 1.028 262 E CA 0.018 56.471 56.400 0.089 0.000 0.890 262 E CB 0.117 29.879 29.700 0.103 0.000 1.004 262 E HN 0.617 nan 8.360 nan 0.000 0.431 263 Y N 2.837 123.058 120.300 -0.131 0.000 2.470 263 Y HA 0.322 4.872 4.550 -0.000 0.000 0.341 263 Y C -0.839 175.043 175.900 -0.029 0.000 1.021 263 Y CA -1.390 56.642 58.100 -0.113 0.000 1.025 263 Y CB 2.204 40.496 38.460 -0.280 0.000 1.266 263 Y HN 0.568 nan 8.280 nan 0.000 0.448 264 D N 4.201 124.284 120.400 -0.528 0.000 2.411 264 D HA 0.134 4.774 4.640 -0.000 0.000 0.225 264 D C 0.241 176.317 176.300 -0.374 0.000 1.156 264 D CA 0.114 53.916 54.000 -0.329 0.000 0.874 264 D CB 0.489 41.153 40.800 -0.227 0.000 1.034 264 D HN 0.642 nan 8.370 nan 0.000 0.502 265 N N 2.865 121.536 118.700 -0.048 0.000 2.417 265 N HA -0.147 4.593 4.740 -0.000 0.000 0.187 265 N C 1.327 176.868 175.510 0.052 0.000 1.027 265 N CA 0.608 53.732 53.050 0.124 0.000 0.891 265 N CB -0.011 38.357 38.487 -0.198 0.000 0.956 265 N HN 0.494 nan 8.380 nan 0.000 0.442 266 R N 0.758 121.211 120.500 -0.079 0.000 2.237 266 R HA -0.012 4.328 4.340 -0.000 0.000 0.219 266 R C 1.365 177.741 176.300 0.127 0.000 1.080 266 R CA 0.692 56.729 56.100 -0.106 0.000 0.995 266 R CB -0.066 29.935 30.300 -0.499 0.000 0.875 266 R HN 0.456 nan 8.270 nan 0.000 0.462 267 E N 0.226 120.490 120.200 0.107 0.000 2.418 267 E HA 0.038 4.388 4.350 -0.000 0.000 0.197 267 E C 0.727 177.496 176.600 0.282 0.000 1.026 267 E CA 0.348 56.859 56.400 0.185 0.000 0.862 267 E CB 0.218 29.928 29.700 0.018 0.000 0.799 267 E HN 0.421 nan 8.360 nan 0.000 0.518 268 G N 1.578 110.587 108.800 0.348 0.000 2.631 268 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.504 268 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.504 268 G C -0.025 175.072 174.900 0.328 0.000 1.306 268 G CA -0.489 44.806 45.100 0.324 0.000 0.897 268 G HN 0.256 nan 8.290 nan 0.000 0.520 269 I N -1.741 118.890 120.570 0.102 0.000 3.060 269 I HA 0.540 4.709 4.170 -0.000 0.000 0.285 269 I C 0.817 176.904 176.117 -0.049 0.000 1.190 269 I CA -0.631 60.591 61.300 -0.131 0.000 1.363 269 I CB 0.468 38.302 38.000 -0.278 0.000 1.396 269 I HN 0.495 nan 8.210 nan 0.000 0.607 270 L N 4.228 125.359 121.223 -0.153 0.000 2.466 270 L HA 0.089 4.429 4.340 -0.000 0.000 0.248 270 L C 1.059 177.882 176.870 -0.079 0.000 1.240 270 L CA -0.355 54.446 54.840 -0.065 0.000 1.180 270 L CB 0.754 42.757 42.059 -0.094 0.000 1.413 270 L HN 0.753 nan 8.230 nan 0.000 0.406 271 L N 1.529 122.737 121.223 -0.023 0.000 1.990 271 L HA -0.228 4.112 4.340 -0.000 0.000 0.213 271 L C 2.054 178.969 176.870 0.075 0.000 1.072 271 L CA 2.132 56.984 54.840 0.021 0.000 0.755 271 L CB -0.064 42.054 42.059 0.098 0.000 0.889 271 L HN 0.430 nan 8.230 nan 0.000 0.432 272 E N -0.673 119.574 120.200 0.078 0.000 2.204 272 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 272 E C 2.086 178.739 176.600 0.087 0.000 0.989 272 E CA 0.939 57.398 56.400 0.099 0.000 0.824 272 E CB -0.183 29.566 29.700 0.082 0.000 0.756 272 E HN 0.334 nan 8.360 nan 0.000 0.477 273 K N 0.380 120.803 120.400 0.038 0.000 2.148 273 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 273 K C 1.516 178.124 176.600 0.013 0.000 1.050 273 K CA 1.150 57.443 56.287 0.009 0.000 0.942 273 K CB 0.226 32.711 32.500 -0.026 0.000 0.724 273 K HN 0.201 nan 8.250 nan 0.000 0.446 274 V N -1.871 118.044 119.914 0.002 0.000 3.528 274 V HA 0.198 4.318 4.120 -0.000 0.000 0.294 274 V C 1.469 177.693 176.094 0.216 0.000 1.404 274 V CA -0.122 62.179 62.300 0.002 0.000 1.065 274 V CB -0.013 31.672 31.823 -0.229 0.000 0.904 274 V HN 0.065 nan 8.190 nan 0.000 0.435 275 L N 1.207 122.607 121.223 0.295 0.000 2.081 275 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 275 L C 2.493 179.482 176.870 0.197 0.000 1.080 275 L CA 2.168 57.219 54.840 0.352 0.000 0.754 275 L CB -1.110 41.090 42.059 0.234 0.000 0.893 275 L HN 0.493 nan 8.230 nan 0.000 0.433 276 H N -1.040 118.093 119.070 0.104 0.000 2.559 276 H HA 0.056 4.612 4.556 -0.000 0.000 0.273 276 H C 1.060 176.425 175.328 0.062 0.000 1.000 276 H CA 0.602 56.684 56.048 0.056 0.000 1.195 276 H CB 0.125 29.906 29.762 0.031 0.000 1.368 276 H HN 0.483 nan 8.280 nan 0.000 0.592 277 N N 0.586 119.405 118.700 0.199 0.000 2.412 277 N HA -0.019 4.721 4.740 -0.000 0.000 0.184 277 N C 1.834 177.420 175.510 0.126 0.000 1.101 277 N CA 0.074 53.214 53.050 0.151 0.000 0.881 277 N CB 0.345 38.918 38.487 0.143 0.000 0.969 277 N HN 0.369 nan 8.380 nan 0.000 0.459 278 L N 0.580 121.849 121.223 0.077 0.000 2.201 278 L HA -0.093 4.247 4.340 -0.000 0.000 0.212 278 L C 0.234 177.054 176.870 -0.082 0.000 1.105 278 L CA 0.786 55.570 54.840 -0.093 0.000 0.775 278 L CB -0.134 41.741 42.059 -0.306 0.000 0.913 278 L HN 0.039 nan 8.230 nan 0.000 0.440 282 I N 1.469 122.047 120.570 0.013 0.000 2.322 282 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 282 I C 1.351 177.482 176.117 0.023 0.000 1.060 282 I CA -0.033 61.282 61.300 0.026 0.000 1.309 282 I CB 0.072 38.095 38.000 0.038 0.000 1.415 282 I HN 0.693 nan 8.210 nan 0.000 0.492 286 S N 0.719 116.368 115.700 -0.084 0.000 2.512 286 S HA 0.470 4.940 4.470 -0.000 0.000 0.216 286 S C 0.629 175.217 174.600 -0.020 0.000 1.006 286 S CA 0.832 59.008 58.200 -0.040 0.000 0.915 286 S CB -0.271 62.952 63.200 0.038 0.000 0.824 286 S HN 1.648 nan 8.310 nan 0.000 0.497 287 Y N 2.200 122.525 120.300 0.042 0.000 2.326 287 Y HA 0.583 5.133 4.550 -0.000 0.000 0.333 287 Y C -0.093 175.906 175.900 0.165 0.000 1.240 287 Y CA -1.397 56.755 58.100 0.087 0.000 1.365 287 Y CB 0.261 38.742 38.460 0.035 0.000 1.289 287 Y HN 0.310 nan 8.280 nan 0.000 0.548 288 E N 3.016 123.477 120.200 0.435 0.000 2.340 288 E HA 0.506 4.856 4.350 -0.000 0.000 0.273 288 E C -1.794 175.044 176.600 0.397 0.000 0.891 288 E CA -1.073 55.533 56.400 0.344 0.000 0.757 288 E CB 2.283 32.055 29.700 0.120 0.000 1.231 288 E HN 0.784 nan 8.360 nan 0.000 0.439 289 L N 3.367 124.710 121.223 0.201 0.000 2.380 289 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 289 L C -0.448 176.360 176.870 -0.104 0.000 1.138 289 L CA -0.352 54.368 54.840 -0.200 0.000 0.832 289 L CB 0.321 42.207 42.059 -0.288 0.000 1.124 289 L HN 0.681 nan 8.230 nan 0.000 0.454 290 I N 0.000 120.492 120.570 -0.130 0.000 2.984 290 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 290 I CA 0.000 61.256 61.300 -0.073 0.000 1.566 290 I CB 0.000 37.990 38.000 -0.017 0.000 1.214 290 I HN 0.000 nan 8.210 nan 0.000 0.494