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 3cwq_1_B DATA FIRST_RESID 2 DATA SEQUENCE IITVASFKGG VGKTTTAVHL SAYLALQGET LLIDGDPNRS ATGWGKRGSL DATA SEQUENCE PFKVVDERQA AKYAPKYQNI VIDTQARXXX XDLEALADGC DLLVIPSTPD DATA SEQUENCE ALALDALXLT IETLQKLGNN RFRILLTIIP PYPSKDGDEA RQLLTTAGLP DATA SEQUENCE LFKRGIKRYS AFQKASLNGV VVSEVSDSKA GIAWSDYKAT GKEIVEEILT 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 2 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.128 176.117 0.019 0.000 1.063 2 I CA 0.000 61.310 61.300 0.017 0.000 1.566 2 I CB 0.000 38.011 38.000 0.019 0.000 1.214 3 I N 1.345 121.920 120.570 0.007 0.000 2.498 3 I HA 0.683 4.853 4.170 0.000 0.000 0.290 3 I C -0.761 175.354 176.117 -0.003 0.000 1.032 3 I CA -0.451 60.858 61.300 0.016 0.000 1.073 3 I CB 2.113 40.128 38.000 0.024 0.000 1.251 3 I HN 0.361 nan 8.210 nan 0.000 0.426 4 T N 5.291 119.850 114.554 0.009 0.000 2.795 4 T HA 0.469 4.819 4.350 0.000 0.000 0.282 4 T C -0.034 174.665 174.700 -0.002 0.000 0.980 4 T CA -0.450 61.645 62.100 -0.008 0.000 1.012 4 T CB 2.010 70.873 68.868 -0.009 0.000 0.936 4 T HN 0.436 nan 8.240 nan 0.000 0.457 5 V N 2.950 122.850 119.914 -0.025 0.000 2.318 5 V HA 0.709 4.829 4.120 0.000 0.000 0.271 5 V C 0.160 176.220 176.094 -0.056 0.000 1.030 5 V CA -0.705 61.581 62.300 -0.023 0.000 0.844 5 V CB 0.493 32.297 31.823 -0.032 0.000 1.015 5 V HN 1.083 nan 8.190 nan 0.000 0.460 6 A N 4.286 127.055 122.820 -0.085 0.000 2.371 6 A HA 0.948 5.268 4.320 0.000 0.000 0.311 6 A C -0.135 177.266 177.584 -0.305 0.000 1.068 6 A CA -0.410 51.521 52.037 -0.177 0.000 0.744 6 A CB 1.908 20.794 19.000 -0.191 0.000 1.239 6 A HN 0.949 nan 8.150 nan 0.000 0.435 7 S N 0.188 115.669 115.700 -0.366 0.000 2.595 7 S HA 0.758 5.228 4.470 0.000 0.000 0.281 7 S C -0.681 173.637 174.600 -0.471 0.000 1.117 7 S CA -0.488 57.486 58.200 -0.377 0.000 0.873 7 S CB 0.977 64.100 63.200 -0.129 0.000 1.108 7 S HN 0.473 nan 8.310 nan 0.000 0.477 8 F N 0.748 120.701 119.950 0.005 0.000 2.695 8 F HA 0.538 5.065 4.527 0.000 0.000 0.303 8 F C 0.786 176.587 175.800 0.002 0.000 1.091 8 F CA -0.182 57.816 58.000 -0.002 0.000 1.300 8 F CB 0.254 39.250 39.000 -0.007 0.000 1.071 8 F HN 0.643 nan 8.300 nan 0.000 0.578 9 K N -0.687 119.790 120.400 0.129 0.000 2.587 9 K HA 0.538 4.858 4.320 0.000 0.000 0.276 9 K C -0.535 176.095 176.600 0.050 0.000 0.956 9 K CA -0.744 55.597 56.287 0.091 0.000 0.857 9 K CB 1.361 33.919 32.500 0.096 0.000 1.431 9 K HN 0.005 nan 8.250 nan 0.000 0.420 10 G N 0.010 108.834 108.800 0.040 0.000 2.444 10 G HA2 0.480 4.440 3.960 0.000 0.000 0.268 10 G HA3 0.480 4.440 3.960 0.000 0.000 0.268 10 G C 0.642 175.560 174.900 0.031 0.000 1.203 10 G CA 0.157 45.274 45.100 0.029 0.000 0.835 10 G HN 1.133 nan 8.290 nan 0.000 0.543 11 G N -0.447 108.371 108.800 0.031 0.000 2.130 11 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 11 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 11 G C 1.003 175.920 174.900 0.029 0.000 0.999 11 G CA 0.707 45.826 45.100 0.030 0.000 0.686 11 G HN 1.842 nan 8.290 nan 0.000 0.515 12 V N -2.492 117.440 119.914 0.030 0.000 2.871 12 V HA 0.468 4.588 4.120 0.000 0.000 0.256 12 V C 2.292 178.399 176.094 0.022 0.000 1.082 12 V CA 1.824 64.141 62.300 0.029 0.000 1.105 12 V CB -0.384 31.460 31.823 0.035 0.000 0.713 12 V HN 2.258 nan 8.190 nan 0.000 0.473 13 G N 0.660 109.477 108.800 0.029 0.000 2.176 13 G HA2 -0.394 3.566 3.960 0.000 0.000 0.253 13 G HA3 -0.394 3.566 3.960 0.000 0.000 0.253 13 G C 0.988 175.916 174.900 0.046 0.000 0.979 13 G CA 0.847 45.966 45.100 0.032 0.000 0.641 13 G HN 0.725 nan 8.290 nan 0.000 0.530 14 K N -0.017 120.403 120.400 0.033 0.000 2.052 14 K HA -0.233 4.087 4.320 0.000 0.000 0.215 14 K C 2.254 178.863 176.600 0.015 0.000 1.053 14 K CA 2.484 58.781 56.287 0.016 0.000 0.934 14 K CB -0.665 31.829 32.500 -0.009 0.000 0.717 14 K HN 0.346 nan 8.250 nan 0.000 0.450 15 T N 0.444 115.026 114.554 0.047 0.000 2.708 15 T HA -0.100 4.250 4.350 0.000 0.000 0.266 15 T C 1.795 176.505 174.700 0.016 0.000 1.037 15 T CA 2.017 64.148 62.100 0.051 0.000 1.146 15 T CB -0.414 68.540 68.868 0.142 0.000 0.865 15 T HN 0.464 nan 8.240 nan 0.000 0.435 16 T N 1.491 116.121 114.554 0.126 0.000 2.833 16 T HA -0.135 4.215 4.350 0.000 0.000 0.269 16 T C 2.364 177.048 174.700 -0.026 0.000 1.054 16 T CA 1.782 63.977 62.100 0.158 0.000 1.135 16 T CB -0.608 68.403 68.868 0.238 0.000 0.869 16 T HN 0.655 nan 8.240 nan 0.000 0.466 17 T N 0.844 115.372 114.554 -0.043 0.000 2.857 17 T HA 0.135 4.485 4.350 0.000 0.000 0.266 17 T C 2.268 176.842 174.700 -0.211 0.000 1.048 17 T CA 1.103 63.116 62.100 -0.145 0.000 1.139 17 T CB -0.442 68.507 68.868 0.137 0.000 0.874 17 T HN 0.300 nan 8.240 nan 0.000 0.455 18 A N 1.005 123.731 122.820 -0.158 0.000 1.902 18 A HA 0.067 4.387 4.320 0.000 0.000 0.217 18 A C 2.640 180.043 177.584 -0.302 0.000 1.181 18 A CA 1.797 53.720 52.037 -0.190 0.000 0.623 18 A CB -1.137 17.776 19.000 -0.144 0.000 0.818 18 A HN 0.445 nan 8.150 nan 0.000 0.443 19 V N -0.491 119.199 119.914 -0.373 0.000 2.343 19 V HA -0.269 3.851 4.120 0.000 0.000 0.247 19 V C 2.317 178.097 176.094 -0.523 0.000 1.051 19 V CA 2.455 64.442 62.300 -0.520 0.000 1.036 19 V CB -1.028 30.163 31.823 -1.053 0.000 0.654 19 V HN 0.745 nan 8.190 nan 0.000 0.451 20 H N -1.456 117.375 119.070 -0.398 0.000 2.470 20 H HA 0.023 4.579 4.556 0.000 0.000 0.289 20 H C 1.853 177.136 175.328 -0.075 0.000 1.033 20 H CA 0.783 56.686 56.048 -0.243 0.000 1.331 20 H CB 0.013 29.400 29.762 -0.626 0.000 1.414 20 H HN 0.201 nan 8.280 nan 0.000 0.545 21 L N -0.023 121.119 121.223 -0.135 0.000 2.156 21 L HA -0.086 4.254 4.340 0.000 0.000 0.208 21 L C 2.035 178.854 176.870 -0.085 0.000 1.095 21 L CA 1.353 56.154 54.840 -0.065 0.000 0.770 21 L CB -0.351 41.642 42.059 -0.109 0.000 0.914 21 L HN 0.138 nan 8.230 nan 0.000 0.439 22 S N -0.897 114.602 115.700 -0.335 0.000 2.436 22 S HA 0.015 4.485 4.470 0.000 0.000 0.228 22 S C 2.075 176.379 174.600 -0.493 0.000 1.014 22 S CA 0.737 58.550 58.200 -0.644 0.000 0.950 22 S CB -0.182 62.133 63.200 -1.475 0.000 0.784 22 S HN 0.468 nan 8.310 nan 0.000 0.504 23 A N 0.414 123.149 122.820 -0.141 0.000 2.014 23 A HA 0.005 4.325 4.320 0.000 0.000 0.218 23 A C 1.815 179.583 177.584 0.306 0.000 1.163 23 A CA 0.901 53.054 52.037 0.194 0.000 0.652 23 A CB -0.665 18.420 19.000 0.140 0.000 0.808 23 A HN 0.555 nan 8.150 nan 0.000 0.449 24 Y N 0.644 121.125 120.300 0.301 0.000 2.092 24 Y HA -0.146 4.404 4.550 -0.000 0.000 0.282 24 Y C 1.970 177.948 175.900 0.130 0.000 1.126 24 Y CA 1.958 60.235 58.100 0.294 0.000 1.111 24 Y CB -0.432 38.110 38.460 0.137 0.000 0.987 24 Y HN 0.185 nan 8.280 nan 0.000 0.489 25 L N 0.276 121.643 121.223 0.240 0.000 2.137 25 L HA -0.326 4.014 4.340 0.000 0.000 0.213 25 L C 2.748 179.621 176.870 0.005 0.000 1.085 25 L CA 1.200 56.097 54.840 0.094 0.000 0.760 25 L CB -1.171 40.934 42.059 0.076 0.000 0.893 25 L HN 0.430 nan 8.230 nan 0.000 0.434 26 A N 0.320 123.152 122.820 0.019 0.000 1.948 26 A HA -0.212 4.108 4.320 0.000 0.000 0.220 26 A C 2.249 179.851 177.584 0.030 0.000 1.177 26 A CA 1.655 53.728 52.037 0.061 0.000 0.636 26 A CB -0.760 18.332 19.000 0.153 0.000 0.815 26 A HN 0.424 nan 8.150 nan 0.000 0.449 27 L N -0.871 120.343 121.223 -0.014 0.000 2.265 27 L HA -0.234 4.106 4.340 0.000 0.000 0.215 27 L C 2.799 179.632 176.870 -0.062 0.000 1.117 27 L CA 1.841 56.653 54.840 -0.047 0.000 0.782 27 L CB -0.336 41.659 42.059 -0.107 0.000 0.914 27 L HN 0.792 nan 8.230 nan 0.000 0.441 28 Q N -0.652 119.106 119.800 -0.069 0.000 2.402 28 Q HA 0.229 4.569 4.340 0.000 0.000 0.231 28 Q C 0.644 176.644 176.000 0.000 0.000 0.888 28 Q CA 0.656 56.434 55.803 -0.041 0.000 0.938 28 Q CB 1.018 29.726 28.738 -0.051 0.000 1.086 28 Q HN 0.246 nan 8.270 nan 0.000 0.543 29 G N 0.037 108.848 108.800 0.018 0.000 2.559 29 G HA2 0.228 4.188 3.960 0.000 0.000 0.291 29 G HA3 0.228 4.188 3.960 0.000 0.000 0.291 29 G C -1.856 173.087 174.900 0.072 0.000 1.424 29 G CA -0.810 44.314 45.100 0.040 0.000 0.786 29 G HN 0.106 nan 8.290 nan 0.000 0.485 30 E N 0.089 120.346 120.200 0.094 0.000 2.289 30 E HA 0.506 4.856 4.350 0.000 0.000 0.278 30 E C -0.609 176.180 176.600 0.314 0.000 1.032 30 E CA 0.189 56.695 56.400 0.176 0.000 0.854 30 E CB 1.287 31.048 29.700 0.101 0.000 1.046 30 E HN 0.308 nan 8.360 nan 0.000 0.409 31 T N 3.285 118.050 114.554 0.351 0.000 2.916 31 T HA 0.367 4.717 4.350 0.000 0.000 0.298 31 T C -0.557 174.083 174.700 -0.099 0.000 1.031 31 T CA -0.615 61.559 62.100 0.124 0.000 0.993 31 T CB 1.067 69.916 68.868 -0.031 0.000 1.045 31 T HN 0.263 nan 8.240 nan 0.000 0.454 32 L N 3.533 124.530 121.223 -0.378 0.000 2.307 32 L HA 0.624 4.964 4.340 0.000 0.000 0.284 32 L C -1.170 175.510 176.870 -0.318 0.000 1.023 32 L CA -1.168 53.310 54.840 -0.604 0.000 0.810 32 L CB 1.452 43.080 42.059 -0.718 0.000 1.231 32 L HN 0.458 nan 8.230 nan 0.000 0.423 33 L N 6.493 127.595 121.223 -0.202 0.000 2.276 33 L HA 0.490 4.830 4.340 0.000 0.000 0.286 33 L C -0.541 176.253 176.870 -0.127 0.000 1.024 33 L CA 0.002 54.739 54.840 -0.173 0.000 0.826 33 L CB 0.946 42.937 42.059 -0.113 0.000 1.211 33 L HN 0.368 nan 8.230 nan 0.000 0.422 34 I N 4.519 125.016 120.570 -0.123 0.000 2.395 34 I HA 0.220 4.390 4.170 0.000 0.000 0.289 34 I C -0.139 175.942 176.117 -0.061 0.000 1.023 34 I CA -0.101 61.148 61.300 -0.086 0.000 1.350 34 I CB 0.934 38.896 38.000 -0.063 0.000 1.409 34 I HN 0.556 nan 8.210 nan 0.000 0.507 35 D N 5.410 125.782 120.400 -0.046 0.000 2.427 35 D HA 0.345 4.985 4.640 0.000 0.000 0.226 35 D C 0.499 176.787 176.300 -0.020 0.000 1.076 35 D CA -0.317 53.665 54.000 -0.029 0.000 0.849 35 D CB 1.521 42.309 40.800 -0.020 0.000 1.052 35 D HN 0.695 nan 8.370 nan 0.000 0.515 36 G N 2.801 111.589 108.800 -0.019 0.000 3.774 36 G HA2 0.049 4.009 3.960 0.000 0.000 0.287 36 G HA3 0.049 4.009 3.960 0.000 0.000 0.287 36 G C 0.035 174.928 174.900 -0.012 0.000 1.030 36 G CA -0.404 44.687 45.100 -0.015 0.000 0.824 36 G HN 0.367 nan 8.290 nan 0.000 0.518 37 D N 0.870 121.266 120.400 -0.006 0.000 2.274 37 D HA 0.318 4.958 4.640 0.000 0.000 0.239 37 D C -1.128 175.175 176.300 0.006 0.000 1.104 37 D CA -2.422 51.578 54.000 -0.000 0.000 0.840 37 D CB 2.565 43.370 40.800 0.008 0.000 1.100 37 D HN -0.075 nan 8.370 nan 0.000 0.477 38 P HA -0.161 nan 4.420 nan 0.000 0.217 38 P C 0.647 177.954 177.300 0.012 0.000 1.148 38 P CA 1.036 64.141 63.100 0.007 0.000 0.828 38 P CB 0.025 31.729 31.700 0.007 0.000 0.783 39 N N -0.828 117.882 118.700 0.016 0.000 2.521 39 N HA -0.095 4.645 4.740 0.000 0.000 0.188 39 N C 0.438 175.964 175.510 0.026 0.000 1.146 39 N CA 0.165 53.227 53.050 0.021 0.000 0.893 39 N CB -0.813 37.689 38.487 0.025 0.000 0.975 39 N HN -0.172 nan 8.380 nan 0.000 0.451 40 R N -0.292 120.222 120.500 0.025 0.000 3.610 40 R HA -0.183 4.157 4.340 0.000 0.000 0.274 40 R C 0.972 177.304 176.300 0.054 0.000 1.123 40 R CA 0.873 56.991 56.100 0.030 0.000 0.747 40 R CB -2.963 27.349 30.300 0.021 0.000 1.149 40 R HN 0.729 nan 8.270 nan 0.000 0.471 41 S N -0.958 114.786 115.700 0.072 0.000 2.370 41 S HA -0.138 4.332 4.470 0.000 0.000 0.226 41 S C 2.052 176.764 174.600 0.186 0.000 1.033 41 S CA 1.040 59.310 58.200 0.117 0.000 1.011 41 S CB -0.207 63.071 63.200 0.131 0.000 0.852 41 S HN 0.554 nan 8.310 nan 0.000 0.457 42 A N 1.913 124.823 122.820 0.149 0.000 1.948 42 A HA -0.110 4.211 4.320 0.000 0.000 0.220 42 A C 2.423 180.080 177.584 0.123 0.000 1.177 42 A CA 2.280 54.399 52.037 0.137 0.000 0.636 42 A CB -1.706 17.316 19.000 0.036 0.000 0.815 42 A HN 0.603 nan 8.150 nan 0.000 0.449 43 T N -0.516 114.082 114.554 0.075 0.000 2.857 43 T HA 0.030 4.380 4.350 0.000 0.000 0.266 43 T C 1.967 176.708 174.700 0.069 0.000 1.048 43 T CA 1.191 63.317 62.100 0.043 0.000 1.139 43 T CB -0.550 68.328 68.868 0.016 0.000 0.874 43 T HN 0.590 nan 8.240 nan 0.000 0.455 44 G N 0.597 109.451 108.800 0.089 0.000 2.421 44 G HA2 -0.232 3.728 3.960 0.000 0.000 0.216 44 G HA3 -0.232 3.728 3.960 0.000 0.000 0.216 44 G C 1.395 176.374 174.900 0.131 0.000 1.171 44 G CA 0.553 45.698 45.100 0.076 0.000 0.775 44 G HN 0.448 nan 8.290 nan 0.000 0.543 45 W N 2.089 123.370 121.300 -0.031 0.000 2.335 45 W HA -0.069 4.591 4.660 0.000 0.000 0.311 45 W C 2.429 178.902 176.519 -0.076 0.000 1.213 45 W CA 1.757 59.080 57.345 -0.038 0.000 1.274 45 W CB -0.878 28.568 29.460 -0.024 0.000 1.148 45 W HN 0.186 nan 8.180 nan 0.000 0.498 46 G N 0.390 109.305 108.800 0.192 0.000 2.422 46 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 46 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 46 G C 1.685 176.592 174.900 0.012 0.000 1.146 46 G CA 0.998 46.104 45.100 0.010 0.000 0.769 46 G HN 0.276 nan 8.290 nan 0.000 0.547 47 K N -0.290 120.126 120.400 0.027 0.000 2.211 47 K HA 0.027 4.347 4.320 0.000 0.000 0.203 47 K C 2.522 179.125 176.600 0.003 0.000 1.050 47 K CA 0.505 56.794 56.287 0.004 0.000 0.945 47 K CB -0.026 32.475 32.500 0.003 0.000 0.732 47 K HN 0.106 nan 8.250 nan 0.000 0.451 48 R N -0.248 120.263 120.500 0.018 0.000 2.276 48 R HA -0.031 4.309 4.340 0.000 0.000 0.203 48 R C 0.820 177.114 176.300 -0.010 0.000 1.017 48 R CA 0.800 56.895 56.100 -0.008 0.000 1.010 48 R CB 0.387 30.663 30.300 -0.040 0.000 0.900 48 R HN 0.294 nan 8.270 nan 0.000 0.469 49 G N -2.045 106.757 108.800 0.005 0.000 2.704 49 G HA2 0.225 4.185 3.960 0.000 0.000 0.118 49 G HA3 0.225 4.185 3.960 0.000 0.000 0.118 49 G C -1.267 173.623 174.900 -0.016 0.000 1.197 49 G CA 0.088 45.186 45.100 -0.003 0.000 1.152 49 G HN 0.228 nan 8.290 nan 0.000 0.571 50 S N -1.376 114.305 115.700 -0.031 0.000 2.656 50 S HA 0.857 5.327 4.470 0.000 0.000 0.273 50 S C -1.671 172.829 174.600 -0.166 0.000 1.168 50 S CA -0.680 57.464 58.200 -0.093 0.000 0.817 50 S CB 1.783 64.929 63.200 -0.090 0.000 1.146 50 S HN 1.102 nan 8.310 nan 0.000 0.475 51 L N 0.763 121.816 121.223 -0.284 0.000 2.549 51 L HA 0.468 4.808 4.340 0.000 0.000 0.259 51 L C -2.492 174.038 176.870 -0.566 0.000 0.934 51 L CA -1.569 52.951 54.840 -0.534 0.000 0.865 51 L CB 3.015 44.544 42.059 -0.882 0.000 1.352 51 L HN 0.616 nan 8.230 nan 0.000 0.410 52 P HA 0.159 nan 4.420 nan 0.000 0.253 52 P C -1.001 176.337 177.300 0.063 0.000 1.508 52 P CA 0.209 63.240 63.100 -0.115 0.000 0.883 52 P CB -0.610 31.095 31.700 0.007 0.000 1.519 53 F N -2.969 116.937 119.950 -0.072 0.000 2.641 53 F HA 0.542 5.069 4.527 0.000 0.000 0.308 53 F C -0.220 175.525 175.800 -0.092 0.000 1.105 53 F CA -2.151 55.812 58.000 -0.062 0.000 0.964 53 F CB 1.002 39.946 39.000 -0.094 0.000 1.294 53 F HN -0.424 nan 8.300 nan 0.000 0.442 54 K N 1.629 122.069 120.400 0.067 0.000 2.524 54 K HA 0.393 4.713 4.320 0.000 0.000 0.279 54 K C -0.970 175.599 176.600 -0.052 0.000 0.993 54 K CA -0.148 56.114 56.287 -0.043 0.000 1.030 54 K CB 0.844 33.317 32.500 -0.045 0.000 0.891 54 K HN 0.760 nan 8.250 nan 0.000 0.488 55 V N 5.545 125.396 119.914 -0.104 0.000 2.540 55 V HA 0.681 4.801 4.120 0.000 0.000 0.302 55 V C -0.877 175.115 176.094 -0.171 0.000 1.035 55 V CA -0.443 61.803 62.300 -0.090 0.000 0.873 55 V CB 1.503 33.307 31.823 -0.033 0.000 0.992 55 V HN 0.617 nan 8.190 nan 0.000 0.428 56 V N 2.642 122.439 119.914 -0.194 0.000 3.158 56 V HA 0.707 4.827 4.120 0.000 0.000 0.311 56 V C -0.582 175.442 176.094 -0.117 0.000 1.181 56 V CA -0.726 61.441 62.300 -0.222 0.000 1.054 56 V CB 1.941 33.526 31.823 -0.396 0.000 1.085 56 V HN 0.936 nan 8.190 nan 0.000 0.446 57 D N 0.217 120.569 120.400 -0.081 0.000 2.253 57 D HA 0.175 4.815 4.640 0.000 0.000 0.249 57 D C 0.919 177.209 176.300 -0.017 0.000 1.049 57 D CA 0.128 54.106 54.000 -0.036 0.000 0.929 57 D CB 2.216 43.007 40.800 -0.016 0.000 1.176 57 D HN 0.942 nan 8.370 nan 0.000 0.437 58 E N 2.165 122.359 120.200 -0.010 0.000 2.233 58 E HA -0.264 4.086 4.350 0.000 0.000 0.199 58 E C 1.049 177.660 176.600 0.019 0.000 1.004 58 E CA 1.114 57.515 56.400 0.001 0.000 0.819 58 E CB 0.243 29.942 29.700 -0.001 0.000 0.738 58 E HN 0.206 nan 8.360 nan 0.000 0.478 59 R N 0.010 120.524 120.500 0.024 0.000 2.323 59 R HA 0.031 4.371 4.340 0.000 0.000 0.198 59 R C 0.952 177.291 176.300 0.065 0.000 0.988 59 R CA 0.752 56.875 56.100 0.037 0.000 1.041 59 R CB 0.188 30.508 30.300 0.033 0.000 0.926 59 R HN 0.336 nan 8.270 nan 0.000 0.476 60 Q N -1.753 118.099 119.800 0.087 0.000 2.135 60 Q HA 0.343 4.683 4.340 0.000 0.000 0.222 60 Q C 0.921 177.051 176.000 0.216 0.000 0.808 60 Q CA 0.208 56.124 55.803 0.188 0.000 1.049 60 Q CB 1.307 30.162 28.738 0.196 0.000 1.168 60 Q HN 0.199 nan 8.270 nan 0.000 0.483 61 A N 0.966 123.854 122.820 0.114 0.000 1.897 61 A HA 0.048 4.368 4.320 0.000 0.000 0.215 61 A C 2.186 179.835 177.584 0.109 0.000 1.181 61 A CA 1.496 53.590 52.037 0.094 0.000 0.620 61 A CB -0.299 18.727 19.000 0.044 0.000 0.821 61 A HN 0.370 nan 8.150 nan 0.000 0.443 62 A N -0.131 122.739 122.820 0.083 0.000 1.929 62 A HA -0.078 4.242 4.320 0.000 0.000 0.216 62 A C 2.120 179.734 177.584 0.049 0.000 1.176 62 A CA 1.776 53.848 52.037 0.057 0.000 0.628 62 A CB -0.400 18.622 19.000 0.036 0.000 0.816 62 A HN 0.523 nan 8.150 nan 0.000 0.444 63 K N -1.397 119.032 120.400 0.048 0.000 1.985 63 K HA -0.182 4.138 4.320 0.000 0.000 0.210 63 K C 1.744 178.281 176.600 -0.105 0.000 1.047 63 K CA 1.961 58.210 56.287 -0.064 0.000 0.932 63 K CB -0.343 32.086 32.500 -0.119 0.000 0.716 63 K HN 0.512 nan 8.250 nan 0.000 0.439 64 Y N 0.165 120.510 120.300 0.075 0.000 2.420 64 Y HA 0.119 4.669 4.550 -0.000 0.000 0.292 64 Y C 2.224 178.242 175.900 0.198 0.000 1.119 64 Y CA 0.557 58.745 58.100 0.145 0.000 1.229 64 Y CB -0.305 38.238 38.460 0.139 0.000 1.026 64 Y HN 0.201 nan 8.280 nan 0.000 0.554 65 A N 1.088 124.060 122.820 0.253 0.000 1.927 65 A HA -0.213 4.107 4.320 0.000 0.000 0.220 65 A C -0.127 177.564 177.584 0.178 0.000 1.185 65 A CA 1.928 54.080 52.037 0.191 0.000 0.639 65 A CB -1.843 17.222 19.000 0.107 0.000 0.820 65 A HN 0.300 nan 8.150 nan 0.000 0.451 66 P HA -0.076 nan 4.420 nan 0.000 0.228 66 P C 0.681 178.017 177.300 0.059 0.000 1.151 66 P CA 1.087 64.228 63.100 0.070 0.000 0.770 66 P CB -0.040 31.676 31.700 0.026 0.000 0.786 67 K N -2.324 118.143 120.400 0.111 0.000 2.426 67 K HA 0.065 4.385 4.320 0.000 0.000 0.193 67 K C -0.162 176.251 176.600 -0.310 0.000 1.028 67 K CA 0.349 56.581 56.287 -0.091 0.000 1.047 67 K CB 0.071 32.498 32.500 -0.123 0.000 0.821 67 K HN 0.216 nan 8.250 nan 0.000 0.513 68 Y N 1.009 121.338 120.300 0.048 0.000 2.425 68 Y HA 0.066 4.616 4.550 -0.000 0.000 0.344 68 Y C 1.128 177.046 175.900 0.029 0.000 0.969 68 Y CA -1.053 57.073 58.100 0.043 0.000 1.052 68 Y CB 1.698 40.189 38.460 0.051 0.000 1.215 68 Y HN -0.061 nan 8.280 nan 0.000 0.451 69 Q N 0.370 120.249 119.800 0.132 0.000 2.311 69 Q HA 0.062 4.402 4.340 0.000 0.000 0.203 69 Q C -0.670 175.391 176.000 0.102 0.000 0.954 69 Q CA 0.932 56.790 55.803 0.092 0.000 0.885 69 Q CB 0.282 29.053 28.738 0.055 0.000 0.963 69 Q HN 0.451 nan 8.270 nan 0.000 0.471 70 N N 1.151 119.929 118.700 0.129 0.000 2.372 70 N HA 0.486 5.226 4.740 0.000 0.000 0.285 70 N C -1.197 174.331 175.510 0.030 0.000 1.008 70 N CA -0.345 52.747 53.050 0.070 0.000 0.880 70 N CB 1.927 40.441 38.487 0.046 0.000 1.239 70 N HN 0.147 nan 8.380 nan 0.000 0.484 71 I N 1.383 121.950 120.570 -0.005 0.000 2.466 71 I HA 0.393 4.563 4.170 0.000 0.000 0.289 71 I C -0.669 175.404 176.117 -0.072 0.000 1.026 71 I CA -1.002 60.269 61.300 -0.049 0.000 1.078 71 I CB 2.242 40.238 38.000 -0.007 0.000 1.249 71 I HN -0.038 nan 8.210 nan 0.000 0.429 72 V N 7.109 126.948 119.914 -0.125 0.000 2.487 72 V HA 0.476 4.596 4.120 0.000 0.000 0.298 72 V C -0.204 175.823 176.094 -0.112 0.000 1.028 72 V CA -0.431 61.793 62.300 -0.127 0.000 0.860 72 V CB 2.241 33.938 31.823 -0.210 0.000 0.991 72 V HN 0.485 nan 8.190 nan 0.000 0.427 73 I N 3.840 124.365 120.570 -0.075 0.000 2.339 73 I HA 0.355 4.525 4.170 0.000 0.000 0.290 73 I C -0.450 175.630 176.117 -0.062 0.000 0.994 73 I CA -0.283 60.980 61.300 -0.062 0.000 1.191 73 I CB 1.611 39.587 38.000 -0.040 0.000 1.343 73 I HN 0.539 nan 8.210 nan 0.000 0.458 74 D N 5.298 125.661 120.400 -0.062 0.000 2.347 74 D HA 0.362 5.002 4.640 0.000 0.000 0.235 74 D C -0.600 175.674 176.300 -0.043 0.000 1.149 74 D CA 0.256 54.224 54.000 -0.054 0.000 0.850 74 D CB 0.986 41.756 40.800 -0.050 0.000 1.061 74 D HN 0.469 nan 8.370 nan 0.000 0.487 75 T N 2.295 116.819 114.554 -0.050 0.000 2.840 75 T HA 0.277 4.627 4.350 0.000 0.000 0.317 75 T C -1.443 173.214 174.700 -0.071 0.000 1.401 75 T CA -0.647 61.423 62.100 -0.050 0.000 1.028 75 T CB 1.411 70.250 68.868 -0.047 0.000 1.317 75 T HN 0.237 nan 8.240 nan 0.000 0.495 76 Q N 1.848 121.611 119.800 -0.062 0.000 2.294 76 Q HA 0.694 5.034 4.340 0.000 0.000 0.257 76 Q C -0.179 175.754 176.000 -0.111 0.000 0.955 76 Q CA -0.221 55.536 55.803 -0.078 0.000 0.936 76 Q CB 0.976 29.691 28.738 -0.038 0.000 1.188 76 Q HN 0.805 nan 8.270 nan 0.000 0.420 77 A N 5.484 128.177 122.820 -0.213 0.000 2.526 77 A HA 0.094 4.414 4.320 0.000 0.000 0.267 77 A C -0.026 177.530 177.584 -0.045 0.000 1.095 77 A CA 0.176 52.083 52.037 -0.217 0.000 0.775 77 A CB -0.073 18.582 19.000 -0.575 0.000 1.036 77 A HN 0.829 nan 8.150 nan 0.000 0.510 84 L N 2.199 123.431 121.223 0.015 0.000 2.275 84 L HA 0.002 4.342 4.340 0.000 0.000 0.215 84 L C 2.148 179.007 176.870 -0.018 0.000 1.119 84 L CA 1.571 56.408 54.840 -0.004 0.000 0.790 84 L CB -0.328 41.734 42.059 0.005 0.000 0.919 84 L HN 0.042 nan 8.230 nan 0.000 0.443 85 E N -0.288 119.908 120.200 -0.007 0.000 2.058 85 E HA -0.200 4.150 4.350 0.000 0.000 0.194 85 E C 2.192 178.793 176.600 0.002 0.000 0.997 85 E CA 1.424 57.823 56.400 -0.001 0.000 0.801 85 E CB -0.069 29.633 29.700 0.003 0.000 0.746 85 E HN 0.471 nan 8.360 nan 0.000 0.450 86 A N 0.612 123.433 122.820 0.001 0.000 1.933 86 A HA -0.139 4.181 4.320 0.000 0.000 0.218 86 A C 2.398 179.982 177.584 -0.001 0.000 1.175 86 A CA 1.150 53.188 52.037 0.002 0.000 0.628 86 A CB -0.599 18.402 19.000 0.001 0.000 0.814 86 A HN 0.227 nan 8.150 nan 0.000 0.444 87 L N -0.854 120.364 121.223 -0.008 0.000 2.093 87 L HA -0.109 4.231 4.340 0.000 0.000 0.208 87 L C 2.975 179.847 176.870 0.002 0.000 1.085 87 L CA 1.085 55.918 54.840 -0.012 0.000 0.755 87 L CB -0.480 41.560 42.059 -0.032 0.000 0.904 87 L HN 0.386 nan 8.230 nan 0.000 0.435 88 A N -0.155 122.670 122.820 0.009 0.000 1.854 88 A HA -0.235 4.085 4.320 0.000 0.000 0.214 88 A C 2.013 179.614 177.584 0.029 0.000 1.192 88 A CA 1.763 53.818 52.037 0.031 0.000 0.611 88 A CB -0.702 18.323 19.000 0.041 0.000 0.832 88 A HN 0.372 nan 8.150 nan 0.000 0.442 89 D N -0.410 120.002 120.400 0.021 0.000 2.265 89 D HA -0.047 4.593 4.640 0.000 0.000 0.208 89 D C 1.671 177.982 176.300 0.019 0.000 0.977 89 D CA 1.297 55.310 54.000 0.020 0.000 0.871 89 D CB -0.248 40.562 40.800 0.017 0.000 0.925 89 D HN 0.362 nan 8.370 nan 0.000 0.485 90 G N -1.000 107.810 108.800 0.016 0.000 2.920 90 G HA2 0.127 4.087 3.960 0.000 0.000 0.208 90 G HA3 0.127 4.087 3.960 0.000 0.000 0.208 90 G C 0.425 175.335 174.900 0.017 0.000 1.159 90 G CA 0.637 45.745 45.100 0.014 0.000 0.784 90 G HN 0.455 nan 8.290 nan 0.000 0.535 91 C N -2.875 116.438 119.300 0.022 0.000 3.323 91 C HA 0.604 5.064 4.460 0.000 0.000 0.324 91 C C 0.582 175.592 174.990 0.032 0.000 1.428 91 C CA -0.828 58.205 59.018 0.025 0.000 1.368 91 C CB 1.485 29.239 27.740 0.024 0.000 1.731 91 C HN 0.080 nan 8.230 nan 0.000 0.455 92 D N -0.032 120.387 120.400 0.033 0.000 2.213 92 D HA 0.130 4.770 4.640 0.000 0.000 0.205 92 D C 0.141 176.466 176.300 0.042 0.000 0.961 92 D CA 1.177 55.198 54.000 0.035 0.000 0.853 92 D CB 0.422 41.241 40.800 0.033 0.000 0.967 92 D HN 0.493 nan 8.370 nan 0.000 0.496 93 L N 1.384 122.639 121.223 0.053 0.000 2.470 93 L HA 0.247 4.587 4.340 0.000 0.000 0.268 93 L C -1.671 175.255 176.870 0.092 0.000 0.964 93 L CA -0.822 54.060 54.840 0.071 0.000 0.839 93 L CB 2.566 44.671 42.059 0.078 0.000 1.276 93 L HN -0.152 nan 8.230 nan 0.000 0.403 94 L N 6.154 127.452 121.223 0.126 0.000 2.283 94 L HA 0.380 4.720 4.340 0.000 0.000 0.287 94 L C -0.748 176.239 176.870 0.195 0.000 1.073 94 L CA 0.137 55.059 54.840 0.136 0.000 0.822 94 L CB 1.255 43.394 42.059 0.134 0.000 1.186 94 L HN 0.304 nan 8.230 nan 0.000 0.436 95 V N 7.183 127.198 119.914 0.169 0.000 2.407 95 V HA 0.378 4.498 4.120 0.000 0.000 0.278 95 V C 0.344 176.541 176.094 0.171 0.000 1.037 95 V CA -0.344 62.103 62.300 0.246 0.000 0.900 95 V CB 1.309 33.254 31.823 0.202 0.000 0.983 95 V HN 0.564 nan 8.190 nan 0.000 0.459 96 I N 7.871 128.570 120.570 0.215 0.000 2.390 96 I HA 0.353 4.523 4.170 0.000 0.000 0.283 96 I C -2.375 173.824 176.117 0.137 0.000 1.016 96 I CA -1.912 59.461 61.300 0.121 0.000 1.151 96 I CB 2.092 40.192 38.000 0.166 0.000 1.293 96 I HN 0.403 nan 8.210 nan 0.000 0.458 97 P HA 0.185 nan 4.420 nan 0.000 0.278 97 P C -0.592 176.758 177.300 0.083 0.000 1.238 97 P CA -0.276 62.870 63.100 0.077 0.000 0.794 97 P CB 1.753 33.480 31.700 0.044 0.000 0.955 98 S N 0.526 116.276 115.700 0.083 0.000 2.540 98 S HA 0.580 5.050 4.470 0.000 0.000 0.275 98 S C -0.528 174.103 174.600 0.051 0.000 1.123 98 S CA -0.457 57.793 58.200 0.083 0.000 0.907 98 S CB 0.878 64.145 63.200 0.112 0.000 1.081 98 S HN 0.523 nan 8.310 nan 0.000 0.476 99 T N 2.160 116.740 114.554 0.042 0.000 2.902 99 T HA 0.484 4.834 4.350 0.000 0.000 0.280 99 T C -2.222 172.491 174.700 0.023 0.000 0.992 99 T CA -1.662 60.450 62.100 0.021 0.000 1.015 99 T CB 0.694 69.570 68.868 0.014 0.000 1.044 99 T HN 0.327 nan 8.240 nan 0.000 0.520 100 P HA 0.011 nan 4.420 nan 0.000 0.226 100 P C 0.346 177.651 177.300 0.008 0.000 1.153 100 P CA 0.617 63.722 63.100 0.008 0.000 0.777 100 P CB -0.115 31.583 31.700 -0.003 0.000 0.794 101 D N -0.479 119.926 120.400 0.008 0.000 2.362 101 D HA 0.053 4.693 4.640 0.000 0.000 0.242 101 D C 1.099 177.405 176.300 0.009 0.000 1.132 101 D CA -0.114 53.890 54.000 0.006 0.000 0.907 101 D CB 1.304 42.107 40.800 0.006 0.000 1.195 101 D HN -0.062 nan 8.370 nan 0.000 0.429 102 A N 2.263 125.086 122.820 0.004 0.000 1.948 102 A HA -0.208 4.112 4.320 0.000 0.000 0.220 102 A C 2.451 180.038 177.584 0.005 0.000 1.177 102 A CA 1.853 53.892 52.037 0.003 0.000 0.636 102 A CB -0.929 18.071 19.000 -0.001 0.000 0.815 102 A HN 0.712 nan 8.150 nan 0.000 0.449 103 L N -2.068 119.160 121.223 0.007 0.000 2.027 103 L HA 0.001 4.341 4.340 0.000 0.000 0.206 103 L C 2.732 179.613 176.870 0.018 0.000 1.074 103 L CA 1.428 56.274 54.840 0.010 0.000 0.745 103 L CB -1.074 40.991 42.059 0.010 0.000 0.898 103 L HN 0.233 nan 8.230 nan 0.000 0.433 104 A N 0.367 123.202 122.820 0.026 0.000 1.897 104 A HA -0.063 4.257 4.320 0.000 0.000 0.215 104 A C 2.236 179.848 177.584 0.047 0.000 1.181 104 A CA 1.349 53.412 52.037 0.043 0.000 0.620 104 A CB -0.694 18.333 19.000 0.046 0.000 0.821 104 A HN 0.326 nan 8.150 nan 0.000 0.443 105 L N 0.186 121.428 121.223 0.033 0.000 2.141 105 L HA -0.139 4.201 4.340 0.000 0.000 0.209 105 L C 1.667 178.538 176.870 0.000 0.000 1.094 105 L CA 1.831 56.687 54.840 0.027 0.000 0.763 105 L CB -0.614 41.456 42.059 0.019 0.000 0.908 105 L HN 0.333 nan 8.230 nan 0.000 0.437 106 D N -0.681 119.715 120.400 -0.007 0.000 2.117 106 D HA -0.104 4.536 4.640 0.000 0.000 0.198 106 D C 2.233 178.502 176.300 -0.051 0.000 0.982 106 D CA 1.352 55.336 54.000 -0.027 0.000 0.828 106 D CB -0.122 40.666 40.800 -0.019 0.000 0.967 106 D HN 0.314 nan 8.370 nan 0.000 0.464 107 A N 0.419 123.225 122.820 -0.025 0.000 2.024 107 A HA -0.113 4.207 4.320 0.000 0.000 0.220 107 A C 1.314 178.809 177.584 -0.148 0.000 1.164 107 A CA 0.584 52.598 52.037 -0.038 0.000 0.643 107 A CB -0.414 18.615 19.000 0.048 0.000 0.806 107 A HN 0.195 nan 8.150 nan 0.000 0.451 111 T N 0.815 115.166 114.554 -0.339 0.000 3.118 111 T HA 0.111 4.461 4.350 0.000 0.000 0.260 111 T C 1.702 176.261 174.700 -0.235 0.000 1.139 111 T CA 0.928 62.804 62.100 -0.374 0.000 1.085 111 T CB -0.159 68.237 68.868 -0.786 0.000 0.934 111 T HN 0.289 nan 8.240 nan 0.000 0.518 112 I N 0.624 121.090 120.570 -0.173 0.000 2.285 112 I HA -0.254 3.916 4.170 0.000 0.000 0.253 112 I C 2.313 178.394 176.117 -0.061 0.000 1.104 112 I CA 1.656 62.902 61.300 -0.090 0.000 1.372 112 I CB 0.011 37.980 38.000 -0.053 0.000 1.057 112 I HN 0.332 nan 8.210 nan 0.000 0.431 113 E N -0.337 119.821 120.200 -0.069 0.000 2.076 113 E HA -0.139 4.211 4.350 0.000 0.000 0.190 113 E C 2.087 178.665 176.600 -0.037 0.000 0.979 113 E CA 1.709 58.084 56.400 -0.042 0.000 0.807 113 E CB -0.019 29.656 29.700 -0.042 0.000 0.761 113 E HN 0.544 nan 8.360 nan 0.000 0.454 114 T N 1.967 116.487 114.554 -0.056 0.000 2.737 114 T HA -0.101 4.249 4.350 0.000 0.000 0.265 114 T C 2.128 176.790 174.700 -0.063 0.000 1.038 114 T CA 0.778 62.847 62.100 -0.051 0.000 1.144 114 T CB -0.224 68.611 68.868 -0.055 0.000 0.866 114 T HN 0.074 nan 8.240 nan 0.000 0.434 115 L N 0.652 121.815 121.223 -0.100 0.000 2.046 115 L HA -0.157 4.183 4.340 0.000 0.000 0.208 115 L C 2.947 179.835 176.870 0.031 0.000 1.077 115 L CA 1.413 56.157 54.840 -0.159 0.000 0.747 115 L CB -0.591 41.362 42.059 -0.177 0.000 0.896 115 L HN 0.315 nan 8.230 nan 0.000 0.432 116 Q N 0.295 120.124 119.800 0.048 0.000 1.967 116 Q HA -0.196 4.144 4.340 0.000 0.000 0.202 116 Q C 1.248 177.292 176.000 0.073 0.000 0.985 116 Q CA 1.365 57.218 55.803 0.083 0.000 0.839 116 Q CB -0.100 28.664 28.738 0.043 0.000 0.906 116 Q HN 0.306 nan 8.270 nan 0.000 0.423 117 K N 0.753 121.174 120.400 0.034 0.000 3.358 117 K HA -0.020 4.300 4.320 0.000 0.000 0.297 117 K C 0.535 177.155 176.600 0.033 0.000 1.064 117 K CA -0.034 56.270 56.287 0.028 0.000 1.144 117 K CB 0.086 32.593 32.500 0.011 0.000 1.289 117 K HN 0.094 nan 8.250 nan 0.000 0.372 118 L N -2.044 119.218 121.223 0.065 0.000 2.753 118 L HA 0.336 4.676 4.340 0.000 0.000 0.238 118 L C -0.016 176.924 176.870 0.117 0.000 1.028 118 L CA 0.528 55.411 54.840 0.073 0.000 0.966 118 L CB 1.372 43.456 42.059 0.042 0.000 1.681 118 L HN 0.207 nan 8.230 nan 0.000 0.511 119 G N 0.032 108.934 108.800 0.169 0.000 2.462 119 G HA2 -0.047 3.913 3.960 0.000 0.000 0.424 119 G HA3 -0.047 3.913 3.960 0.000 0.000 0.424 119 G C -0.595 174.382 174.900 0.128 0.000 1.573 119 G CA -0.114 45.064 45.100 0.130 0.000 0.913 119 G HN 0.107 nan 8.290 nan 0.000 0.672 120 N N 1.243 119.951 118.700 0.013 0.000 2.039 120 N HA -0.095 4.645 4.740 0.000 0.000 0.193 120 N C 1.300 176.684 175.510 -0.210 0.000 1.044 120 N CA 1.765 54.755 53.050 -0.099 0.000 0.847 120 N CB -0.179 38.258 38.487 -0.082 0.000 1.030 120 N HN 0.610 nan 8.380 nan 0.000 0.422 121 N N -0.024 118.604 118.700 -0.120 0.000 2.380 121 N HA 0.232 4.972 4.740 0.000 0.000 0.255 121 N C 0.567 176.032 175.510 -0.075 0.000 1.158 121 N CA -0.192 52.775 53.050 -0.139 0.000 0.878 121 N CB 0.739 39.168 38.487 -0.097 0.000 1.138 121 N HN 0.113 nan 8.380 nan 0.000 0.509 122 R N -0.069 120.422 120.500 -0.016 0.000 2.254 122 R HA 0.198 4.538 4.340 0.000 0.000 0.193 122 R C 0.009 176.419 176.300 0.183 0.000 0.929 122 R CA 0.534 56.691 56.100 0.096 0.000 1.038 122 R CB 0.297 30.699 30.300 0.170 0.000 1.009 122 R HN 0.301 nan 8.270 nan 0.000 0.512 123 F N -0.965 118.967 119.950 -0.030 0.000 2.824 123 F HA 0.720 5.247 4.527 0.000 0.000 0.330 123 F C -1.172 174.576 175.800 -0.087 0.000 1.175 123 F CA -1.640 56.343 58.000 -0.027 0.000 0.974 123 F CB 1.351 40.356 39.000 0.008 0.000 1.430 123 F HN -0.338 nan 8.300 nan 0.000 0.507 124 R N 1.236 121.705 120.500 -0.053 0.000 2.764 124 R HA 0.512 4.853 4.340 0.000 0.000 0.250 124 R C -2.465 173.879 176.300 0.073 0.000 1.122 124 R CA -0.366 55.538 56.100 -0.327 0.000 1.022 124 R CB 1.191 31.052 30.300 -0.732 0.000 1.266 124 R HN 0.836 nan 8.270 nan 0.000 0.454 125 I N 4.681 125.302 120.570 0.085 0.000 2.365 125 I HA 0.321 4.492 4.170 0.000 0.000 0.291 125 I C -0.505 175.831 176.117 0.366 0.000 1.004 125 I CA -0.924 60.528 61.300 0.254 0.000 1.311 125 I CB 1.407 39.536 38.000 0.215 0.000 1.401 125 I HN 0.452 nan 8.210 nan 0.000 0.491 126 L N 8.146 129.579 121.223 0.350 0.000 2.280 126 L HA 0.455 4.795 4.340 0.000 0.000 0.287 126 L C -0.655 176.278 176.870 0.105 0.000 1.023 126 L CA -0.200 54.784 54.840 0.240 0.000 0.819 126 L CB 1.043 43.120 42.059 0.031 0.000 1.212 126 L HN 0.425 nan 8.230 nan 0.000 0.420 127 L N 5.189 126.455 121.223 0.072 0.000 2.360 127 L HA 0.421 4.761 4.340 0.000 0.000 0.276 127 L C 0.514 177.369 176.870 -0.024 0.000 1.121 127 L CA -0.010 54.848 54.840 0.030 0.000 0.845 127 L CB 0.821 42.896 42.059 0.027 0.000 1.143 127 L HN 0.776 nan 8.230 nan 0.000 0.452 128 T N -0.355 114.184 114.554 -0.024 0.000 2.926 128 T HA 0.567 4.917 4.350 0.000 0.000 0.289 128 T C 0.615 175.283 174.700 -0.053 0.000 1.054 128 T CA -0.860 61.203 62.100 -0.062 0.000 1.015 128 T CB 1.621 70.461 68.868 -0.047 0.000 1.167 128 T HN 0.501 nan 8.240 nan 0.000 0.526 129 I N -0.271 120.253 120.570 -0.077 0.000 6.395 129 I HA -0.169 4.001 4.170 0.000 0.000 0.126 129 I C -0.049 176.028 176.117 -0.067 0.000 1.812 129 I CA -0.016 61.245 61.300 -0.065 0.000 2.112 129 I CB -1.743 36.235 38.000 -0.036 0.000 3.457 129 I HN 0.635 nan 8.210 nan 0.000 0.192 130 I N 2.216 122.737 120.570 -0.082 0.000 2.587 130 I HA 0.126 4.296 4.170 0.000 0.000 0.284 130 I C -1.636 174.424 176.117 -0.095 0.000 1.134 130 I CA -1.182 60.075 61.300 -0.073 0.000 1.410 130 I CB -0.481 37.481 38.000 -0.065 0.000 1.392 130 I HN -0.127 nan 8.210 nan 0.000 0.545 131 P HA 0.045 nan 4.420 nan 0.000 0.264 131 P C -2.104 175.155 177.300 -0.069 0.000 1.183 131 P CA -0.453 62.606 63.100 -0.068 0.000 0.763 131 P CB -0.116 31.556 31.700 -0.048 0.000 0.807 132 P HA -0.123 nan 4.420 nan 0.000 0.272 132 P C 0.543 177.861 177.300 0.030 0.000 1.254 132 P CA -0.014 63.076 63.100 -0.016 0.000 0.795 132 P CB 0.432 32.134 31.700 0.004 0.000 1.022 133 Y N 2.457 122.751 120.300 -0.010 0.000 2.114 133 Y HA -0.163 4.387 4.550 0.000 0.000 0.282 133 Y C -0.746 175.153 175.900 -0.002 0.000 1.165 133 Y CA 2.247 60.346 58.100 -0.002 0.000 1.148 133 Y CB -2.551 35.914 38.460 0.009 0.000 0.972 133 Y HN 0.267 nan 8.280 nan 0.000 0.504 134 P HA -0.147 nan 4.420 nan 0.000 0.225 134 P C 0.078 177.125 177.300 -0.422 0.000 1.141 134 P CA 1.588 64.324 63.100 -0.607 0.000 0.774 134 P CB -0.163 31.411 31.700 -0.211 0.000 0.760 135 S N -0.448 115.088 115.700 -0.274 0.000 2.513 135 S HA 0.409 4.879 4.470 0.000 0.000 0.299 135 S C 0.308 174.847 174.600 -0.101 0.000 1.087 135 S CA -0.799 57.313 58.200 -0.146 0.000 1.012 135 S CB 1.415 64.562 63.200 -0.088 0.000 1.044 135 S HN -0.143 nan 8.310 nan 0.000 0.485 136 K N 2.356 122.713 120.400 -0.073 0.000 2.537 136 K HA 0.169 4.489 4.320 0.000 0.000 0.206 136 K C -0.183 176.402 176.600 -0.025 0.000 1.041 136 K CA -0.280 55.981 56.287 -0.042 0.000 1.090 136 K CB 0.344 32.819 32.500 -0.041 0.000 0.833 136 K HN 0.528 nan 8.250 nan 0.000 0.493 137 D N 1.309 121.693 120.400 -0.028 0.000 2.117 137 D HA -0.131 4.509 4.640 0.000 0.000 0.197 137 D C 1.934 178.228 176.300 -0.010 0.000 0.987 137 D CA 1.330 55.319 54.000 -0.018 0.000 0.829 137 D CB -0.234 40.553 40.800 -0.021 0.000 0.961 137 D HN 0.356 nan 8.370 nan 0.000 0.460 138 G N 1.302 110.096 108.800 -0.010 0.000 2.721 138 G HA2 -0.347 3.613 3.960 0.000 0.000 0.218 138 G HA3 -0.347 3.613 3.960 0.000 0.000 0.218 138 G C 1.233 176.136 174.900 0.005 0.000 1.265 138 G CA 1.532 46.631 45.100 -0.002 0.000 0.796 138 G HN 0.206 nan 8.290 nan 0.000 0.620 139 D N 0.360 120.764 120.400 0.007 0.000 2.182 139 D HA -0.004 4.636 4.640 0.000 0.000 0.201 139 D C 2.489 178.793 176.300 0.007 0.000 0.986 139 D CA 1.196 55.202 54.000 0.010 0.000 0.847 139 D CB -0.077 40.731 40.800 0.013 0.000 0.942 139 D HN 0.550 nan 8.370 nan 0.000 0.467 140 E N 0.298 120.500 120.200 0.002 0.000 2.106 140 E HA -0.107 4.243 4.350 0.000 0.000 0.192 140 E C 2.109 178.712 176.600 0.005 0.000 0.984 140 E CA 0.855 57.255 56.400 0.001 0.000 0.806 140 E CB -0.057 29.641 29.700 -0.003 0.000 0.750 140 E HN 0.257 nan 8.360 nan 0.000 0.458 141 A N 1.690 124.514 122.820 0.007 0.000 1.835 141 A HA -0.259 4.061 4.320 0.000 0.000 0.215 141 A C 2.088 179.682 177.584 0.017 0.000 1.199 141 A CA 1.807 53.852 52.037 0.013 0.000 0.615 141 A CB -0.656 18.354 19.000 0.015 0.000 0.838 141 A HN 0.124 nan 8.150 nan 0.000 0.444 142 R N -0.351 120.159 120.500 0.017 0.000 2.162 142 R HA -0.311 4.029 4.340 0.000 0.000 0.245 142 R C 2.440 178.747 176.300 0.012 0.000 1.129 142 R CA 2.596 58.707 56.100 0.018 0.000 0.940 142 R CB -0.512 29.797 30.300 0.016 0.000 0.875 142 R HN 0.749 nan 8.270 nan 0.000 0.437 143 Q N -0.107 119.698 119.800 0.009 0.000 2.096 143 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 143 Q C 2.227 178.231 176.000 0.006 0.000 0.982 143 Q CA 1.520 57.326 55.803 0.005 0.000 0.850 143 Q CB -0.281 28.459 28.738 0.004 0.000 0.901 143 Q HN 0.311 nan 8.270 nan 0.000 0.422 144 L N 0.910 122.137 121.223 0.007 0.000 1.990 144 L HA -0.213 4.127 4.340 0.000 0.000 0.213 144 L C 1.963 178.840 176.870 0.011 0.000 1.072 144 L CA 1.804 56.649 54.840 0.007 0.000 0.755 144 L CB -0.459 41.604 42.059 0.008 0.000 0.889 144 L HN 0.199 nan 8.230 nan 0.000 0.432 145 L N -1.965 119.268 121.223 0.018 0.000 2.217 145 L HA -0.109 4.231 4.340 0.000 0.000 0.211 145 L C 2.244 179.123 176.870 0.015 0.000 1.107 145 L CA 1.123 55.978 54.840 0.025 0.000 0.783 145 L CB -1.011 41.073 42.059 0.042 0.000 0.919 145 L HN 0.235 nan 8.230 nan 0.000 0.442 146 T N -0.934 113.623 114.554 0.006 0.000 2.698 146 T HA -0.150 4.200 4.350 0.000 0.000 0.260 146 T C 1.931 176.630 174.700 -0.002 0.000 1.044 146 T CA 1.901 63.999 62.100 -0.003 0.000 1.149 146 T CB -0.240 68.625 68.868 -0.005 0.000 0.864 146 T HN 0.290 nan 8.240 nan 0.000 0.419 147 T N 2.324 116.878 114.554 -0.000 0.000 2.718 147 T HA -0.208 4.142 4.350 0.000 0.000 0.266 147 T C 2.000 176.701 174.700 0.001 0.000 1.033 147 T CA 1.372 63.471 62.100 -0.000 0.000 1.151 147 T CB -0.501 68.367 68.868 0.000 0.000 0.853 147 T HN 0.435 nan 8.240 nan 0.000 0.466 148 A N 0.444 123.268 122.820 0.006 0.000 2.235 148 A HA 0.479 4.799 4.320 0.000 0.000 0.208 148 A C 1.716 179.308 177.584 0.014 0.000 1.172 148 A CA 0.705 52.748 52.037 0.010 0.000 0.786 148 A CB -0.921 18.088 19.000 0.015 0.000 0.804 148 A HN 0.876 nan 8.150 nan 0.000 0.479 149 G N -1.252 107.550 108.800 0.005 0.000 2.338 149 G HA2 -0.131 3.829 3.960 0.000 0.000 0.296 149 G HA3 -0.131 3.829 3.960 0.000 0.000 0.296 149 G C -0.387 174.516 174.900 0.004 0.000 1.040 149 G CA 0.554 45.653 45.100 -0.002 0.000 1.004 149 G HN 0.768 nan 8.290 nan 0.000 0.509 150 L N 1.502 122.726 121.223 0.002 0.000 2.406 150 L HA 0.633 4.973 4.340 0.000 0.000 0.272 150 L C -2.067 174.771 176.870 -0.052 0.000 0.980 150 L CA -2.201 52.657 54.840 0.029 0.000 0.831 150 L CB 2.286 44.397 42.059 0.086 0.000 1.253 150 L HN 0.022 nan 8.230 nan 0.000 0.406 151 P HA 0.382 nan 4.420 nan 0.000 0.275 151 P C -1.268 175.879 177.300 -0.255 0.000 1.227 151 P CA -0.322 62.611 63.100 -0.279 0.000 0.781 151 P CB 1.598 33.009 31.700 -0.482 0.000 0.906 152 L N 2.457 123.547 121.223 -0.221 0.000 2.393 152 L HA 0.447 4.787 4.340 0.000 0.000 0.260 152 L C -0.261 176.491 176.870 -0.197 0.000 1.002 152 L CA -0.689 54.063 54.840 -0.147 0.000 0.818 152 L CB 1.378 43.421 42.059 -0.028 0.000 1.369 152 L HN 0.181 nan 8.230 nan 0.000 0.412 153 F N 1.856 121.779 119.950 -0.046 0.000 2.504 153 F HA 0.171 4.698 4.527 0.000 0.000 0.369 153 F C 1.579 177.350 175.800 -0.049 0.000 1.082 153 F CA 0.024 57.993 58.000 -0.052 0.000 1.216 153 F CB 0.639 39.607 39.000 -0.053 0.000 1.108 153 F HN 0.484 nan 8.300 nan 0.000 0.554 154 K N 1.778 122.253 120.400 0.125 0.000 2.081 154 K HA -0.237 4.083 4.320 0.000 0.000 0.222 154 K C 0.837 177.477 176.600 0.066 0.000 1.055 154 K CA 1.636 57.963 56.287 0.066 0.000 0.954 154 K CB -0.100 32.426 32.500 0.044 0.000 0.732 154 K HN 0.460 nan 8.250 nan 0.000 0.458 155 R N -0.196 120.346 120.500 0.070 0.000 2.691 155 R HA 0.411 4.751 4.340 0.000 0.000 0.259 155 R C 0.201 176.491 176.300 -0.018 0.000 1.048 155 R CA -0.270 55.832 56.100 0.003 0.000 1.086 155 R CB 1.710 31.977 30.300 -0.055 0.000 1.166 155 R HN 0.282 nan 8.270 nan 0.000 0.526 156 G N 0.285 109.055 108.800 -0.050 0.000 2.600 156 G HA2 0.519 4.479 3.960 0.000 0.000 0.303 156 G HA3 0.519 4.479 3.960 0.000 0.000 0.303 156 G C -1.037 173.779 174.900 -0.140 0.000 1.253 156 G CA -0.545 44.506 45.100 -0.082 0.000 0.974 156 G HN 0.239 nan 8.290 nan 0.000 0.483 157 I N 1.608 122.065 120.570 -0.190 0.000 2.297 157 I HA 0.264 4.434 4.170 0.000 0.000 0.291 157 I C 0.629 176.689 176.117 -0.096 0.000 1.033 157 I CA -0.896 60.262 61.300 -0.237 0.000 1.253 157 I CB 1.071 38.786 38.000 -0.474 0.000 1.396 157 I HN 0.162 nan 8.210 nan 0.000 0.476 158 K N 5.104 125.500 120.400 -0.006 0.000 2.168 158 K HA 0.229 4.549 4.320 0.000 0.000 0.258 158 K C 0.407 176.854 176.600 -0.256 0.000 1.010 158 K CA -0.724 55.467 56.287 -0.160 0.000 0.929 158 K CB 0.750 33.112 32.500 -0.230 0.000 0.998 158 K HN 0.495 nan 8.250 nan 0.000 0.479 159 R N 2.294 122.594 120.500 -0.334 0.000 2.404 159 R HA 0.035 4.375 4.340 0.000 0.000 0.315 159 R C -1.212 174.805 176.300 -0.472 0.000 1.032 159 R CA 0.451 56.404 56.100 -0.244 0.000 0.992 159 R CB -0.045 30.178 30.300 -0.128 0.000 0.959 159 R HN 0.386 nan 8.270 nan 0.000 0.428 160 Y N 1.979 122.450 120.300 0.284 0.000 2.477 160 Y HA 0.255 4.805 4.550 -0.000 0.000 0.347 160 Y C 1.205 177.213 175.900 0.180 0.000 0.981 160 Y CA -1.049 57.157 58.100 0.177 0.000 1.033 160 Y CB 2.254 40.754 38.460 0.066 0.000 1.245 160 Y HN 0.554 nan 8.280 nan 0.000 0.455 161 S N 1.101 116.958 115.700 0.261 0.000 2.423 161 S HA -0.295 4.175 4.470 0.000 0.000 0.238 161 S C 2.083 176.779 174.600 0.160 0.000 1.028 161 S CA 1.805 60.109 58.200 0.172 0.000 1.000 161 S CB -0.335 62.934 63.200 0.114 0.000 0.797 161 S HN 0.848 nan 8.310 nan 0.000 0.487 162 A N 0.291 123.192 122.820 0.135 0.000 1.940 162 A HA -0.068 4.252 4.320 0.000 0.000 0.219 162 A C 1.767 179.402 177.584 0.085 0.000 1.176 162 A CA 1.325 53.372 52.037 0.017 0.000 0.631 162 A CB -0.731 18.177 19.000 -0.153 0.000 0.814 162 A HN 0.497 nan 8.150 nan 0.000 0.446 163 F N -0.086 119.977 119.950 0.188 0.000 2.325 163 F HA -0.089 4.438 4.527 -0.000 0.000 0.299 163 F C 2.619 178.509 175.800 0.151 0.000 1.090 163 F CA 1.434 59.572 58.000 0.231 0.000 1.392 163 F CB -0.444 38.708 39.000 0.255 0.000 1.053 163 F HN 0.310 nan 8.300 nan 0.000 0.521 164 Q N 0.124 120.085 119.800 0.270 0.000 2.016 164 Q HA -0.172 4.168 4.340 0.000 0.000 0.200 164 Q C 2.181 178.182 176.000 0.001 0.000 0.978 164 Q CA 1.326 57.182 55.803 0.088 0.000 0.833 164 Q CB -0.152 28.631 28.738 0.076 0.000 0.895 164 Q HN 0.272 nan 8.270 nan 0.000 0.427 165 K N 0.004 120.425 120.400 0.035 0.000 2.211 165 K HA -0.139 4.181 4.320 0.000 0.000 0.204 165 K C 1.848 178.431 176.600 -0.029 0.000 1.047 165 K CA 1.078 57.362 56.287 -0.004 0.000 0.935 165 K CB -0.064 32.444 32.500 0.013 0.000 0.728 165 K HN 0.159 nan 8.250 nan 0.000 0.452 166 A N 0.484 123.319 122.820 0.025 0.000 1.975 166 A HA -0.041 4.279 4.320 0.000 0.000 0.215 166 A C 2.269 179.692 177.584 -0.269 0.000 1.170 166 A CA 1.069 53.155 52.037 0.081 0.000 0.656 166 A CB -0.240 18.985 19.000 0.375 0.000 0.821 166 A HN 0.147 nan 8.150 nan 0.000 0.449 167 S N -0.163 115.141 115.700 -0.660 0.000 2.343 167 S HA -0.107 4.363 4.470 0.000 0.000 0.219 167 S C 1.929 176.066 174.600 -0.771 0.000 1.033 167 S CA 1.403 58.745 58.200 -1.430 0.000 1.014 167 S CB -0.458 62.216 63.200 -0.878 0.000 0.915 167 S HN 0.507 nan 8.310 nan 0.000 0.435 168 L N 1.003 121.992 121.223 -0.389 0.000 2.043 168 L HA -0.197 4.143 4.340 0.000 0.000 0.212 168 L C 1.550 178.316 176.870 -0.172 0.000 1.075 168 L CA 1.686 56.392 54.840 -0.224 0.000 0.752 168 L CB -0.660 41.321 42.059 -0.130 0.000 0.891 168 L HN 0.368 nan 8.230 nan 0.000 0.432 169 N N -0.807 117.808 118.700 -0.143 0.000 2.336 169 N HA 0.088 4.828 4.740 0.000 0.000 0.189 169 N C 0.980 176.460 175.510 -0.050 0.000 1.113 169 N CA 0.750 53.755 53.050 -0.074 0.000 0.858 169 N CB 0.606 39.072 38.487 -0.034 0.000 0.970 169 N HN 0.351 nan 8.380 nan 0.000 0.471 170 G N 0.162 108.897 108.800 -0.108 0.000 2.160 170 G HA2 -0.256 3.704 3.960 0.000 0.000 0.251 170 G HA3 -0.256 3.704 3.960 0.000 0.000 0.251 170 G C 0.139 175.187 174.900 0.248 0.000 1.008 170 G CA 0.753 45.883 45.100 0.050 0.000 0.724 170 G HN 0.334 nan 8.290 nan 0.000 0.514 171 V N -3.139 116.929 119.914 0.257 0.000 3.234 171 V HA 0.893 5.013 4.120 0.000 0.000 0.317 171 V C 1.107 177.392 176.094 0.318 0.000 1.147 171 V CA -0.714 61.706 62.300 0.200 0.000 1.037 171 V CB 1.527 33.394 31.823 0.074 0.000 1.148 171 V HN 1.173 nan 8.190 nan 0.000 0.455 172 V N 0.817 120.774 119.914 0.072 0.000 2.834 172 V HA 0.280 4.400 4.120 0.000 0.000 0.301 172 V C 1.366 177.548 176.094 0.147 0.000 1.066 172 V CA 0.965 63.284 62.300 0.032 0.000 1.052 172 V CB 1.688 33.366 31.823 -0.240 0.000 1.021 172 V HN 0.989 nan 8.190 nan 0.000 0.480 173 V N 4.521 124.656 119.914 0.368 0.000 2.515 173 V HA -0.125 3.995 4.120 0.000 0.000 0.250 173 V C 2.586 178.653 176.094 -0.043 0.000 1.058 173 V CA 2.730 65.119 62.300 0.149 0.000 1.064 173 V CB -0.258 31.567 31.823 0.003 0.000 0.675 173 V HN 1.310 nan 8.190 nan 0.000 0.461 174 S N 0.028 115.625 115.700 -0.172 0.000 2.413 174 S HA -0.257 4.213 4.470 0.000 0.000 0.237 174 S C 1.613 176.116 174.600 -0.161 0.000 1.044 174 S CA 1.842 59.880 58.200 -0.271 0.000 1.024 174 S CB -0.551 62.202 63.200 -0.745 0.000 0.829 174 S HN 0.697 nan 8.310 nan 0.000 0.475 175 E N 0.603 120.727 120.200 -0.128 0.000 2.489 175 E HA 0.357 4.707 4.350 0.000 0.000 0.193 175 E C 0.303 176.877 176.600 -0.043 0.000 1.057 175 E CA -0.091 56.261 56.400 -0.080 0.000 0.866 175 E CB 0.141 29.798 29.700 -0.072 0.000 0.916 175 E HN 0.467 nan 8.360 nan 0.000 0.500 176 V N 0.957 120.851 119.914 -0.034 0.000 2.743 176 V HA 0.211 4.331 4.120 0.000 0.000 0.301 176 V C 0.246 176.323 176.094 -0.028 0.000 1.057 176 V CA -0.475 61.813 62.300 -0.019 0.000 1.006 176 V CB 1.889 33.711 31.823 -0.002 0.000 1.024 176 V HN 0.088 nan 8.190 nan 0.000 0.473 177 S N 4.241 119.929 115.700 -0.021 0.000 3.530 177 S HA 0.291 4.761 4.470 0.000 0.000 0.279 177 S C -0.509 174.079 174.600 -0.020 0.000 1.280 177 S CA -0.157 58.031 58.200 -0.021 0.000 0.946 177 S CB -0.995 62.195 63.200 -0.016 0.000 1.501 177 S HN 0.895 nan 8.310 nan 0.000 0.498 178 D N 0.919 121.301 120.400 -0.030 0.000 2.837 178 D HA 0.306 4.946 4.640 0.000 0.000 0.220 178 D C 0.847 177.118 176.300 -0.048 0.000 1.236 178 D CA -0.389 53.592 54.000 -0.032 0.000 0.838 178 D CB 1.672 42.450 40.800 -0.036 0.000 1.647 178 D HN 0.297 nan 8.370 nan 0.000 0.486 179 S N 2.012 117.689 115.700 -0.038 0.000 2.507 179 S HA -0.097 4.373 4.470 0.000 0.000 0.235 179 S C 1.138 175.685 174.600 -0.088 0.000 0.988 179 S CA 0.538 58.711 58.200 -0.046 0.000 0.944 179 S CB -0.013 63.173 63.200 -0.024 0.000 0.762 179 S HN 0.365 nan 8.310 nan 0.000 0.526 180 K N 1.260 121.579 120.400 -0.135 0.000 2.374 180 K HA 0.470 4.790 4.320 0.000 0.000 0.196 180 K C 1.996 178.393 176.600 -0.339 0.000 1.023 180 K CA 0.624 56.732 56.287 -0.298 0.000 1.103 180 K CB -0.884 31.340 32.500 -0.459 0.000 0.848 180 K HN 0.388 nan 8.250 nan 0.000 0.528 181 A N 1.724 124.423 122.820 -0.201 0.000 1.882 181 A HA -0.227 4.093 4.320 0.000 0.000 0.220 181 A C 2.405 179.918 177.584 -0.120 0.000 1.253 181 A CA 2.610 54.548 52.037 -0.165 0.000 0.664 181 A CB -1.412 17.532 19.000 -0.094 0.000 0.838 181 A HN 0.384 nan 8.150 nan 0.000 0.460 182 G N -0.986 107.774 108.800 -0.066 0.000 2.402 182 G HA2 -0.137 3.823 3.960 0.000 0.000 0.216 182 G HA3 -0.137 3.823 3.960 0.000 0.000 0.216 182 G C 1.502 176.392 174.900 -0.017 0.000 1.162 182 G CA 0.971 46.087 45.100 0.026 0.000 0.777 182 G HN 0.428 nan 8.290 nan 0.000 0.539 183 I N 1.804 122.282 120.570 -0.153 0.000 2.252 183 I HA -0.047 4.123 4.170 0.000 0.000 0.245 183 I C 2.981 178.957 176.117 -0.235 0.000 1.102 183 I CA 1.567 62.752 61.300 -0.193 0.000 1.385 183 I CB -0.912 36.934 38.000 -0.256 0.000 1.064 183 I HN 0.231 nan 8.210 nan 0.000 0.414 184 A N 0.782 123.326 122.820 -0.460 0.000 1.883 184 A HA -0.300 4.020 4.320 0.000 0.000 0.217 184 A C 2.422 180.023 177.584 0.028 0.000 1.186 184 A CA 1.862 53.668 52.037 -0.385 0.000 0.624 184 A CB -1.609 16.888 19.000 -0.837 0.000 0.822 184 A HN 0.746 nan 8.150 nan 0.000 0.444 185 W N 1.488 122.704 121.300 -0.139 0.000 2.338 185 W HA -0.255 4.405 4.660 0.000 0.000 0.304 185 W C 2.544 179.135 176.519 0.120 0.000 1.212 185 W CA 1.936 59.318 57.345 0.061 0.000 1.264 185 W CB -0.056 29.437 29.460 0.055 0.000 1.142 185 W HN 0.535 nan 8.180 nan 0.000 0.512 186 S N 0.273 115.965 115.700 -0.014 0.000 2.399 186 S HA -0.227 4.243 4.470 0.000 0.000 0.231 186 S C 1.247 175.747 174.600 -0.168 0.000 1.022 186 S CA 1.783 59.889 58.200 -0.156 0.000 0.983 186 S CB -0.667 62.499 63.200 -0.057 0.000 0.803 186 S HN 0.187 nan 8.310 nan 0.000 0.480 187 D N 0.482 120.829 120.400 -0.087 0.000 2.117 187 D HA -0.038 4.602 4.640 0.000 0.000 0.197 187 D C 1.596 177.719 176.300 -0.295 0.000 0.987 187 D CA 1.305 55.217 54.000 -0.147 0.000 0.829 187 D CB -0.479 40.281 40.800 -0.068 0.000 0.961 187 D HN 0.513 nan 8.370 nan 0.000 0.460 188 Y N 1.010 121.231 120.300 -0.131 0.000 2.243 188 Y HA 0.012 4.562 4.550 0.000 0.000 0.293 188 Y C 2.359 177.946 175.900 -0.522 0.000 1.124 188 Y CA 0.667 58.622 58.100 -0.242 0.000 1.159 188 Y CB -0.128 38.338 38.460 0.009 0.000 1.008 188 Y HN -0.158 nan 8.280 nan 0.000 0.527 189 K N -0.044 119.969 120.400 -0.645 0.000 2.074 189 K HA -0.255 4.065 4.320 0.000 0.000 0.209 189 K C 2.234 178.599 176.600 -0.392 0.000 1.048 189 K CA 1.338 57.267 56.287 -0.597 0.000 0.926 189 K CB -0.292 31.793 32.500 -0.691 0.000 0.713 189 K HN 0.303 nan 8.250 nan 0.000 0.444 190 A N 0.349 122.986 122.820 -0.305 0.000 1.902 190 A HA -0.139 4.181 4.320 0.000 0.000 0.217 190 A C 2.127 179.553 177.584 -0.263 0.000 1.181 190 A CA 2.126 54.032 52.037 -0.218 0.000 0.623 190 A CB -0.843 18.062 19.000 -0.158 0.000 0.818 190 A HN 0.372 nan 8.150 nan 0.000 0.443 191 T N -0.148 114.198 114.554 -0.347 0.000 2.788 191 T HA -0.039 4.311 4.350 0.000 0.000 0.268 191 T C 1.958 176.381 174.700 -0.463 0.000 1.044 191 T CA 1.316 63.155 62.100 -0.435 0.000 1.139 191 T CB -0.632 67.915 68.868 -0.535 0.000 0.867 191 T HN 0.579 nan 8.240 nan 0.000 0.454 192 G N 1.516 109.877 108.800 -0.731 0.000 2.446 192 G HA2 -0.238 3.722 3.960 0.000 0.000 0.217 192 G HA3 -0.238 3.722 3.960 0.000 0.000 0.217 192 G C 1.567 176.015 174.900 -0.753 0.000 1.168 192 G CA 0.765 45.077 45.100 -1.313 0.000 0.771 192 G HN 0.391 nan 8.290 nan 0.000 0.551 193 K N 0.175 120.275 120.400 -0.499 0.000 2.026 193 K HA -0.090 4.230 4.320 0.000 0.000 0.208 193 K C 2.419 178.993 176.600 -0.044 0.000 1.048 193 K CA 1.435 57.653 56.287 -0.115 0.000 0.929 193 K CB -0.189 32.285 32.500 -0.042 0.000 0.713 193 K HN 0.462 nan 8.250 nan 0.000 0.439 194 E N 0.653 120.830 120.200 -0.038 0.000 2.150 194 E HA -0.162 4.188 4.350 0.000 0.000 0.193 194 E C 1.964 178.624 176.600 0.101 0.000 0.985 194 E CA 0.765 57.200 56.400 0.058 0.000 0.814 194 E CB 0.017 29.804 29.700 0.146 0.000 0.752 194 E HN 0.290 nan 8.360 nan 0.000 0.466 195 I N 0.374 121.004 120.570 0.101 0.000 2.179 195 I HA -0.251 3.919 4.170 0.000 0.000 0.242 195 I C 2.337 178.493 176.117 0.065 0.000 1.088 195 I CA 0.778 62.146 61.300 0.114 0.000 1.357 195 I CB -0.193 37.850 38.000 0.072 0.000 1.051 195 I HN 0.068 nan 8.210 nan 0.000 0.409 196 V N 0.724 120.670 119.914 0.054 0.000 2.379 196 V HA -0.207 3.913 4.120 0.000 0.000 0.245 196 V C 1.456 177.588 176.094 0.062 0.000 1.044 196 V CA 1.608 63.959 62.300 0.084 0.000 1.036 196 V CB -0.639 31.278 31.823 0.156 0.000 0.664 196 V HN 0.452 nan 8.190 nan 0.000 0.453 197 E N -0.317 119.914 120.200 0.051 0.000 2.311 197 E HA 0.047 4.397 4.350 0.000 0.000 0.198 197 E C 1.337 177.949 176.600 0.020 0.000 1.115 197 E CA -0.133 56.288 56.400 0.035 0.000 1.140 197 E CB 0.310 30.031 29.700 0.034 0.000 1.204 197 E HN 0.396 nan 8.360 nan 0.000 0.446 198 E N 0.196 120.408 120.200 0.021 0.000 2.406 198 E HA 0.057 4.407 4.350 0.000 0.000 0.204 198 E C 1.410 178.010 176.600 0.000 0.000 0.820 198 E CA 0.190 56.588 56.400 -0.003 0.000 1.136 198 E CB 0.534 30.233 29.700 -0.002 0.000 1.129 198 E HN 0.172 nan 8.360 nan 0.000 0.530 199 I N 1.261 121.843 120.570 0.020 0.000 3.228 199 I HA 0.054 4.224 4.170 0.000 0.000 0.279 199 I C 2.115 178.246 176.117 0.023 0.000 1.221 199 I CA 0.504 61.818 61.300 0.023 0.000 1.458 199 I CB -0.338 37.684 38.000 0.037 0.000 1.105 199 I HN 0.072 nan 8.210 nan 0.000 0.445 200 L N -0.725 120.513 121.223 0.026 0.000 2.375 200 L HA 0.002 4.342 4.340 0.000 0.000 0.215 200 L C 1.449 178.328 176.870 0.015 0.000 1.108 200 L CA 0.238 55.092 54.840 0.023 0.000 0.830 200 L CB -0.399 41.679 42.059 0.031 0.000 0.959 200 L HN 0.111 nan 8.230 nan 0.000 0.457 201 T N 0.000 114.560 114.554 0.010 0.000 3.816 201 T HA 0.000 4.350 4.350 0.000 0.000 0.228 201 T CA 0.000 62.101 62.100 0.002 0.000 1.349 201 T CB 0.000 68.865 68.868 -0.004 0.000 0.612 201 T HN 0.000 nan 8.240 nan 0.000 0.658