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 1p9u_1_C DATA FIRST_RESID 1 DATA SEQUENCE SGLRKMAQPS GLVEPCIVRV SYGNNVLNGL WLGDEVICPR HVIASDTTRV DATA SEQUENCE INYENEMSSV RLHNFSVSKN NVFLGVVSAR YKGVNLVLKV NQVNPNTPEH DATA SEQUENCE KFKSIKAGES FNILACYEGC PGSVYGVNMR SQGTIKGSFI AGTCGSVGYV DATA SEQUENCE LENGILYFVY MHHLELGNGS HVGSNFEGEM YGGYEDQPSM QLEGTNVMSS DATA SEQUENCE DNVVAFLYAA LINGERWFVT NTSMSLESYN TWAKTNSFTE LSSTDAFSML DATA SEQUENCE AAKTGQSVEK LLDSIVRLNK GFGGRTILSY GSLCDEFTPT EVIRQMYGVN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.573 174.600 -0.045 0.000 1.055 1 S CA 0.000 58.163 58.200 -0.062 0.000 1.107 1 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 2 G N -0.119 108.653 108.800 -0.047 0.000 2.719 2 G HA2 0.242 4.202 3.960 -0.000 0.000 0.686 2 G HA3 0.242 4.202 3.960 -0.000 0.000 0.686 2 G C -1.767 173.110 174.900 -0.038 0.000 1.201 2 G CA -0.479 44.606 45.100 -0.025 0.000 0.768 2 G HN 1.258 nan 8.290 nan 0.000 0.629 3 L N 1.626 122.833 121.223 -0.026 0.000 2.343 3 L HA 0.921 5.261 4.340 -0.000 0.000 0.278 3 L C 0.146 177.049 176.870 0.055 0.000 0.996 3 L CA -0.616 54.187 54.840 -0.063 0.000 0.831 3 L CB 1.292 43.230 42.059 -0.202 0.000 1.232 3 L HN 0.767 nan 8.230 nan 0.000 0.413 4 R N 2.989 123.575 120.500 0.144 0.000 2.651 4 R HA 0.457 4.797 4.340 -0.000 0.000 0.278 4 R C -1.213 175.339 176.300 0.420 0.000 1.010 4 R CA -1.260 55.002 56.100 0.269 0.000 0.896 4 R CB 1.924 32.319 30.300 0.159 0.000 1.211 4 R HN 0.325 nan 8.270 nan 0.000 0.456 5 K N 2.939 123.594 120.400 0.425 0.000 2.416 5 K HA 0.191 4.511 4.320 -0.000 0.000 0.283 5 K C -0.625 176.042 176.600 0.110 0.000 1.037 5 K CA 0.756 57.155 56.287 0.186 0.000 0.995 5 K CB 0.493 32.939 32.500 -0.090 0.000 0.938 5 K HN 0.480 nan 8.250 nan 0.000 0.475 6 M N 2.339 121.989 119.600 0.083 0.000 2.821 6 M HA 0.663 5.143 4.480 -0.000 0.000 0.304 6 M C -0.683 175.615 176.300 -0.003 0.000 1.233 6 M CA -1.306 54.026 55.300 0.053 0.000 0.851 6 M CB 2.298 34.941 32.600 0.071 0.000 1.723 6 M HN 0.642 nan 8.290 nan 0.000 0.493 7 A N 0.589 123.409 122.820 -0.001 0.000 2.454 7 A HA 0.628 4.948 4.320 -0.000 0.000 0.302 7 A C -1.263 176.321 177.584 -0.001 0.000 1.079 7 A CA -0.748 51.261 52.037 -0.046 0.000 0.731 7 A CB 1.449 20.419 19.000 -0.051 0.000 1.299 7 A HN 0.794 nan 8.150 nan 0.000 0.413 8 Q N 1.015 120.807 119.800 -0.014 0.000 2.340 8 Q HA 0.326 4.666 4.340 -0.000 0.000 0.249 8 Q C -2.216 173.879 176.000 0.160 0.000 0.957 8 Q CA -1.528 54.316 55.803 0.069 0.000 0.882 8 Q CB 0.215 29.001 28.738 0.079 0.000 1.235 8 Q HN 0.441 nan 8.270 nan 0.000 0.439 9 P HA -0.125 nan 4.420 nan 0.000 0.264 9 P C -0.100 177.298 177.300 0.164 0.000 1.179 9 P CA 0.570 63.742 63.100 0.120 0.000 0.763 9 P CB 0.522 32.263 31.700 0.069 0.000 0.806 10 S N 0.674 116.441 115.700 0.112 0.000 2.540 10 S HA 0.098 4.568 4.470 -0.000 0.000 0.218 10 S C 2.037 176.588 174.600 -0.082 0.000 0.977 10 S CA 0.275 58.483 58.200 0.014 0.000 0.918 10 S CB -0.645 62.609 63.200 0.091 0.000 0.806 10 S HN 0.502 nan 8.310 nan 0.000 0.496 11 G N 3.128 111.905 108.800 -0.037 0.000 2.556 11 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.220 11 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.220 11 G C 1.250 176.104 174.900 -0.076 0.000 1.156 11 G CA 1.230 46.305 45.100 -0.042 0.000 0.766 11 G HN 0.540 nan 8.290 nan 0.000 0.583 12 L N 0.073 121.227 121.223 -0.116 0.000 2.265 12 L HA -0.045 4.295 4.340 -0.000 0.000 0.215 12 L C 2.705 179.493 176.870 -0.136 0.000 1.117 12 L CA 0.243 55.004 54.840 -0.133 0.000 0.782 12 L CB -0.104 41.853 42.059 -0.169 0.000 0.914 12 L HN 0.169 nan 8.230 nan 0.000 0.441 13 V N -1.281 118.521 119.914 -0.188 0.000 2.672 13 V HA -0.085 4.035 4.120 -0.000 0.000 0.242 13 V C 2.114 178.190 176.094 -0.031 0.000 1.059 13 V CA 0.708 62.943 62.300 -0.108 0.000 1.081 13 V CB -0.178 31.480 31.823 -0.275 0.000 0.752 13 V HN 0.326 nan 8.190 nan 0.000 0.472 14 E N 1.284 121.463 120.200 -0.035 0.000 2.136 14 E HA -0.237 4.113 4.350 -0.000 0.000 0.202 14 E C -0.524 176.092 176.600 0.027 0.000 1.019 14 E CA 2.079 58.486 56.400 0.012 0.000 0.819 14 E CB -1.118 28.589 29.700 0.012 0.000 0.739 14 E HN 0.559 nan 8.360 nan 0.000 0.458 15 P HA -0.051 nan 4.420 nan 0.000 0.234 15 P C 0.443 177.769 177.300 0.044 0.000 1.167 15 P CA 0.943 64.056 63.100 0.021 0.000 0.763 15 P CB 0.089 31.776 31.700 -0.021 0.000 0.835 16 C N -0.740 118.580 119.300 0.034 0.000 2.799 16 C HA 0.250 4.710 4.460 -0.000 0.000 0.267 16 C C 1.187 176.250 174.990 0.122 0.000 1.257 16 C CA -0.460 58.588 59.018 0.051 0.000 1.702 16 C CB -0.747 26.958 27.740 -0.059 0.000 1.934 16 C HN 0.088 nan 8.230 nan 0.000 0.594 17 I N 3.006 123.638 120.570 0.102 0.000 2.496 17 I HA 0.352 4.522 4.170 -0.000 0.000 0.285 17 I C 0.262 176.436 176.117 0.095 0.000 1.080 17 I CA 0.471 61.828 61.300 0.095 0.000 1.404 17 I CB 0.213 38.264 38.000 0.085 0.000 1.403 17 I HN 0.083 nan 8.210 nan 0.000 0.539 18 V N 4.265 124.213 119.914 0.057 0.000 3.130 18 V HA 0.625 4.745 4.120 -0.000 0.000 0.310 18 V C -0.253 175.821 176.094 -0.034 0.000 1.158 18 V CA -1.304 60.988 62.300 -0.013 0.000 1.029 18 V CB 2.168 33.936 31.823 -0.091 0.000 1.057 18 V HN 0.778 nan 8.190 nan 0.000 0.436 19 R N 0.994 121.451 120.500 -0.072 0.000 2.308 19 R HA 0.752 5.092 4.340 -0.000 0.000 0.305 19 R C -1.534 174.746 176.300 -0.032 0.000 1.053 19 R CA -0.296 55.770 56.100 -0.056 0.000 0.957 19 R CB 1.471 31.726 30.300 -0.076 0.000 1.022 19 R HN 0.745 nan 8.270 nan 0.000 0.461 20 V N 4.168 124.083 119.914 0.001 0.000 2.483 20 V HA 0.373 4.493 4.120 -0.000 0.000 0.297 20 V C -0.691 175.453 176.094 0.084 0.000 1.027 20 V CA -0.605 61.730 62.300 0.059 0.000 0.855 20 V CB 1.664 33.522 31.823 0.059 0.000 0.995 20 V HN 0.993 nan 8.190 nan 0.000 0.424 21 S N 4.152 119.930 115.700 0.131 0.000 2.599 21 S HA 0.879 5.348 4.470 -0.000 0.000 0.287 21 S C -1.421 173.253 174.600 0.122 0.000 1.105 21 S CA -0.787 57.474 58.200 0.101 0.000 0.899 21 S CB 2.456 65.690 63.200 0.056 0.000 1.100 21 S HN 0.795 nan 8.310 nan 0.000 0.482 22 Y N 0.522 120.750 120.300 -0.119 0.000 2.348 22 Y HA 0.515 5.065 4.550 -0.000 0.000 0.321 22 Y C 0.571 176.364 175.900 -0.177 0.000 1.163 22 Y CA 0.585 58.518 58.100 -0.278 0.000 1.070 22 Y CB 0.973 39.128 38.460 -0.508 0.000 1.250 22 Y HN 1.537 nan 8.280 nan 0.000 0.425 23 G N 4.562 113.076 108.800 -0.477 0.000 2.596 23 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.304 23 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.304 23 G C 0.555 175.385 174.900 -0.116 0.000 1.189 23 G CA 0.702 45.636 45.100 -0.277 0.000 0.986 23 G HN 0.682 nan 8.290 nan 0.000 0.548 24 N N 2.290 120.961 118.700 -0.048 0.000 2.280 24 N HA 0.068 4.808 4.740 -0.000 0.000 0.192 24 N C -0.014 175.505 175.510 0.015 0.000 1.109 24 N CA 0.100 53.141 53.050 -0.016 0.000 0.855 24 N CB 0.003 38.486 38.487 -0.007 0.000 0.974 24 N HN 0.435 nan 8.380 nan 0.000 0.482 25 N N 0.954 119.676 118.700 0.035 0.000 2.434 25 N HA 0.209 4.949 4.740 -0.000 0.000 0.272 25 N C -0.603 174.936 175.510 0.047 0.000 1.040 25 N CA -0.031 53.057 53.050 0.063 0.000 0.956 25 N CB 2.293 40.844 38.487 0.106 0.000 1.108 25 N HN -0.228 nan 8.380 nan 0.000 0.481 26 V N 3.738 123.671 119.914 0.031 0.000 2.482 26 V HA 0.492 4.612 4.120 -0.000 0.000 0.295 26 V C -0.224 175.862 176.094 -0.015 0.000 1.026 26 V CA -0.778 61.522 62.300 0.000 0.000 0.856 26 V CB 1.047 32.849 31.823 -0.035 0.000 1.001 26 V HN 0.500 nan 8.190 nan 0.000 0.424 27 L N 2.642 123.856 121.223 -0.014 0.000 2.485 27 L HA 0.785 5.125 4.340 -0.000 0.000 0.245 27 L C -0.535 176.320 176.870 -0.024 0.000 1.137 27 L CA -0.876 53.952 54.840 -0.020 0.000 0.954 27 L CB 1.249 43.297 42.059 -0.019 0.000 1.560 27 L HN 0.306 nan 8.230 nan 0.000 0.403 28 N N -0.402 118.292 118.700 -0.009 0.000 2.456 28 N HA 0.719 5.459 4.740 -0.000 0.000 0.296 28 N C -0.610 174.899 175.510 -0.002 0.000 1.102 28 N CA -0.008 53.048 53.050 0.009 0.000 0.924 28 N CB 1.942 40.464 38.487 0.058 0.000 1.186 28 N HN 1.001 nan 8.380 nan 0.000 0.492 29 G N -0.063 108.745 108.800 0.013 0.000 2.605 29 G HA2 0.551 4.511 3.960 -0.000 0.000 0.296 29 G HA3 0.551 4.511 3.960 -0.000 0.000 0.296 29 G C -1.574 173.357 174.900 0.052 0.000 1.304 29 G CA -0.413 44.697 45.100 0.017 0.000 0.941 29 G HN 0.369 nan 8.290 nan 0.000 0.475 30 L N 0.826 122.088 121.223 0.066 0.000 2.294 30 L HA 0.628 4.968 4.340 -0.000 0.000 0.283 30 L C -1.268 175.652 176.870 0.083 0.000 1.015 30 L CA -1.030 53.828 54.840 0.031 0.000 0.831 30 L CB 1.122 43.144 42.059 -0.061 0.000 1.217 30 L HN 0.566 nan 8.230 nan 0.000 0.420 31 W N 7.964 129.198 121.300 -0.111 0.000 2.357 31 W HA 0.554 5.214 4.660 -0.000 0.000 0.317 31 W C -1.680 174.769 176.519 -0.115 0.000 1.101 31 W CA -1.152 56.139 57.345 -0.090 0.000 1.380 31 W CB 0.365 29.788 29.460 -0.061 0.000 1.266 31 W HN 0.374 nan 8.180 nan 0.000 0.419 32 L N 7.690 128.913 121.223 0.000 0.000 2.381 32 L HA 0.631 4.971 4.340 -0.000 0.000 0.274 32 L C 1.109 177.940 176.870 -0.065 0.000 0.988 32 L CA -0.392 54.360 54.840 -0.146 0.000 0.824 32 L CB 1.504 43.482 42.059 -0.135 0.000 1.263 32 L HN 0.749 nan 8.230 nan 0.000 0.410 33 G N 2.899 111.614 108.800 -0.141 0.000 2.629 33 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.313 33 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.313 33 G C 0.306 175.202 174.900 -0.007 0.000 1.217 33 G CA 0.616 45.678 45.100 -0.063 0.000 0.994 33 G HN 0.929 nan 8.290 nan 0.000 0.549 34 D N 1.586 122.039 120.400 0.088 0.000 2.559 34 D HA 0.287 4.927 4.640 -0.000 0.000 0.234 34 D C 0.363 176.767 176.300 0.173 0.000 1.226 34 D CA 0.332 54.435 54.000 0.171 0.000 0.830 34 D CB 0.157 41.021 40.800 0.106 0.000 1.028 34 D HN 0.678 nan 8.370 nan 0.000 0.492 35 E N -0.403 119.909 120.200 0.187 0.000 2.256 35 E HA 0.559 4.909 4.350 -0.000 0.000 0.267 35 E C -1.161 175.556 176.600 0.194 0.000 0.892 35 E CA -1.171 55.310 56.400 0.136 0.000 0.775 35 E CB 3.123 32.868 29.700 0.075 0.000 1.207 35 E HN -0.128 nan 8.360 nan 0.000 0.420 36 V N 3.335 123.301 119.914 0.086 0.000 2.483 36 V HA 0.368 4.488 4.120 -0.000 0.000 0.297 36 V C -0.872 175.233 176.094 0.018 0.000 1.027 36 V CA -0.661 61.675 62.300 0.061 0.000 0.855 36 V CB 1.269 33.067 31.823 -0.042 0.000 0.995 36 V HN 0.490 nan 8.190 nan 0.000 0.424 37 I N 5.577 126.179 120.570 0.053 0.000 2.404 37 I HA 0.782 4.951 4.170 -0.000 0.000 0.293 37 I C 0.085 176.213 176.117 0.018 0.000 0.992 37 I CA -0.061 61.271 61.300 0.053 0.000 1.149 37 I CB 1.616 39.718 38.000 0.171 0.000 1.315 37 I HN 0.872 nan 8.210 nan 0.000 0.446 38 C N 3.789 123.058 119.300 -0.052 0.000 3.321 38 C HA 0.705 5.165 4.460 -0.000 0.000 0.329 38 C C -2.995 171.855 174.990 -0.234 0.000 1.394 38 C CA -2.166 56.775 59.018 -0.129 0.000 1.291 38 C CB 1.741 29.426 27.740 -0.091 0.000 1.606 38 C HN 0.496 nan 8.230 nan 0.000 0.463 39 P HA 0.218 nan 4.420 nan 0.000 0.264 39 P C 0.702 177.781 177.300 -0.368 0.000 1.193 39 P CA 0.147 62.880 63.100 -0.612 0.000 0.763 39 P CB 0.429 31.508 31.700 -1.035 0.000 0.810 40 R N 4.423 124.806 120.500 -0.195 0.000 2.237 40 R HA -0.151 4.189 4.340 -0.000 0.000 0.219 40 R C 1.578 177.911 176.300 0.056 0.000 1.080 40 R CA 1.161 57.204 56.100 -0.095 0.000 0.995 40 R CB -0.924 29.188 30.300 -0.314 0.000 0.875 40 R HN 0.618 nan 8.270 nan 0.000 0.462 41 H N -0.171 118.965 119.070 0.111 0.000 2.567 41 H HA 0.017 4.573 4.556 -0.000 0.000 0.276 41 H C 1.579 176.981 175.328 0.122 0.000 1.016 41 H CA 0.739 56.924 56.048 0.229 0.000 1.186 41 H CB 0.042 29.914 29.762 0.182 0.000 1.351 41 H HN 0.171 nan 8.280 nan 0.000 0.605 42 V N 2.427 122.330 119.914 -0.020 0.000 2.626 42 V HA -0.162 3.958 4.120 -0.000 0.000 0.252 42 V C 2.233 178.356 176.094 0.048 0.000 1.067 42 V CA 1.387 63.705 62.300 0.029 0.000 1.081 42 V CB -0.545 31.267 31.823 -0.019 0.000 0.686 42 V HN 0.639 nan 8.190 nan 0.000 0.468 43 I N -0.910 119.648 120.570 -0.020 0.000 3.793 43 I HA 0.441 4.611 4.170 -0.000 0.000 0.315 43 I C 0.915 177.027 176.117 -0.008 0.000 1.275 43 I CA 0.208 61.357 61.300 -0.252 0.000 1.214 43 I CB -0.353 37.346 38.000 -0.503 0.000 1.018 43 I HN 0.184 nan 8.210 nan 0.000 0.439 44 A N 1.682 124.551 122.820 0.081 0.000 2.354 44 A HA 0.404 4.724 4.320 -0.000 0.000 0.281 44 A C 1.482 179.098 177.584 0.052 0.000 1.174 44 A CA 0.156 52.214 52.037 0.035 0.000 0.828 44 A CB 0.337 19.332 19.000 -0.009 0.000 1.099 44 A HN 0.525 nan 8.150 nan 0.000 0.516 45 S N 1.345 117.066 115.700 0.035 0.000 2.423 45 S HA -0.054 4.416 4.470 -0.000 0.000 0.231 45 S C 0.370 174.974 174.600 0.007 0.000 1.014 45 S CA 1.172 59.390 58.200 0.030 0.000 0.965 45 S CB -0.072 63.140 63.200 0.021 0.000 0.785 45 S HN 0.736 nan 8.310 nan 0.000 0.495 46 D N 1.323 121.715 120.400 -0.013 0.000 2.473 46 D HA 0.304 4.944 4.640 -0.000 0.000 0.253 46 D C 0.199 176.477 176.300 -0.037 0.000 1.233 46 D CA -0.330 53.657 54.000 -0.022 0.000 0.908 46 D CB 1.702 42.485 40.800 -0.028 0.000 1.170 46 D HN 0.141 nan 8.370 nan 0.000 0.558 47 T N -0.451 114.087 114.554 -0.028 0.000 3.206 47 T HA 0.060 4.410 4.350 -0.000 0.000 0.253 47 T C 1.328 175.999 174.700 -0.048 0.000 1.042 47 T CA 0.450 62.523 62.100 -0.046 0.000 0.931 47 T CB -0.126 68.711 68.868 -0.051 0.000 1.029 47 T HN 0.336 nan 8.240 nan 0.000 0.564 48 T N -1.174 113.358 114.554 -0.037 0.000 3.037 48 T HA 0.337 4.687 4.350 -0.000 0.000 0.251 48 T C 0.850 175.531 174.700 -0.032 0.000 1.079 48 T CA -0.482 61.599 62.100 -0.030 0.000 1.067 48 T CB 0.237 69.093 68.868 -0.020 0.000 0.948 48 T HN 0.304 nan 8.240 nan 0.000 0.496 49 R N 0.460 120.936 120.500 -0.040 0.000 2.919 49 R HA 0.662 5.002 4.340 -0.000 0.000 0.260 49 R C -0.714 175.553 176.300 -0.056 0.000 1.067 49 R CA -1.039 55.037 56.100 -0.040 0.000 1.003 49 R CB 1.721 31.999 30.300 -0.036 0.000 1.192 49 R HN 0.008 nan 8.270 nan 0.000 0.488 50 V N 2.374 122.258 119.914 -0.050 0.000 2.843 50 V HA -0.085 4.035 4.120 -0.000 0.000 0.305 50 V C 0.503 176.533 176.094 -0.107 0.000 1.120 50 V CA 1.066 63.330 62.300 -0.061 0.000 1.254 50 V CB -0.108 31.690 31.823 -0.043 0.000 0.901 50 V HN 0.468 nan 8.190 nan 0.000 0.503 51 I N 4.324 124.791 120.570 -0.171 0.000 2.378 51 I HA 0.325 4.495 4.170 -0.000 0.000 0.291 51 I C 0.223 176.139 176.117 -0.336 0.000 0.992 51 I CA -0.363 60.739 61.300 -0.330 0.000 1.154 51 I CB 1.475 39.101 38.000 -0.622 0.000 1.315 51 I HN 0.551 nan 8.210 nan 0.000 0.448 52 N N 5.940 124.494 118.700 -0.243 0.000 2.645 52 N HA 0.141 4.881 4.740 -0.000 0.000 0.233 52 N C 0.432 175.883 175.510 -0.099 0.000 1.058 52 N CA -0.040 52.942 53.050 -0.114 0.000 0.942 52 N CB 0.393 38.853 38.487 -0.046 0.000 1.210 52 N HN 0.473 nan 8.380 nan 0.000 0.512 53 Y N 1.154 121.479 120.300 0.043 0.000 2.333 53 Y HA -0.164 4.386 4.550 -0.000 0.000 0.290 53 Y C 2.276 178.336 175.900 0.267 0.000 1.144 53 Y CA 1.113 59.284 58.100 0.117 0.000 1.228 53 Y CB 0.264 38.669 38.460 -0.092 0.000 0.985 53 Y HN 0.579 nan 8.280 nan 0.000 0.542 54 E N 0.563 120.942 120.200 0.299 0.000 2.072 54 E HA -0.215 4.135 4.350 -0.000 0.000 0.191 54 E C 1.430 178.106 176.600 0.126 0.000 0.985 54 E CA 1.405 57.933 56.400 0.214 0.000 0.801 54 E CB -0.200 29.579 29.700 0.131 0.000 0.750 54 E HN 0.634 nan 8.360 nan 0.000 0.452 55 N N -0.205 118.548 118.700 0.087 0.000 2.300 55 N HA -0.092 4.648 4.740 -0.000 0.000 0.179 55 N C 1.594 177.132 175.510 0.047 0.000 1.016 55 N CA 0.447 53.525 53.050 0.046 0.000 0.876 55 N CB 0.135 38.634 38.487 0.020 0.000 0.979 55 N HN 0.141 nan 8.380 nan 0.000 0.432 56 E N 0.916 121.158 120.200 0.070 0.000 2.106 56 E HA -0.160 4.190 4.350 -0.000 0.000 0.192 56 E C 1.849 178.485 176.600 0.060 0.000 0.984 56 E CA 0.794 57.234 56.400 0.066 0.000 0.806 56 E CB -0.124 29.627 29.700 0.086 0.000 0.750 56 E HN 0.317 nan 8.360 nan 0.000 0.458 57 M N 0.846 120.492 119.600 0.077 0.000 2.132 57 M HA -0.056 4.424 4.480 -0.000 0.000 0.263 57 M C 2.099 178.369 176.300 -0.050 0.000 1.065 57 M CA 1.403 56.656 55.300 -0.078 0.000 1.122 57 M CB -0.223 32.218 32.600 -0.266 0.000 1.365 57 M HN -0.169 nan 8.290 nan 0.000 0.411 58 S N -0.355 115.340 115.700 -0.009 0.000 2.402 58 S HA -0.048 4.422 4.470 -0.000 0.000 0.229 58 S C 1.697 176.305 174.600 0.013 0.000 1.021 58 S CA 1.428 59.628 58.200 -0.001 0.000 0.974 58 S CB -0.272 62.934 63.200 0.010 0.000 0.800 58 S HN 0.584 nan 8.310 nan 0.000 0.484 59 S N 0.467 116.180 115.700 0.023 0.000 2.556 59 S HA 0.215 4.685 4.470 -0.000 0.000 0.216 59 S C 0.386 175.021 174.600 0.059 0.000 0.970 59 S CA -0.218 58.005 58.200 0.037 0.000 0.912 59 S CB 0.269 63.491 63.200 0.037 0.000 0.790 59 S HN 0.296 nan 8.310 nan 0.000 0.504 60 V N 3.187 123.127 119.914 0.044 0.000 2.655 60 V HA 0.208 4.328 4.120 -0.000 0.000 0.300 60 V C -0.120 176.045 176.094 0.119 0.000 1.044 60 V CA -0.034 62.310 62.300 0.074 0.000 1.095 60 V CB 0.530 32.355 31.823 0.003 0.000 0.952 60 V HN 0.318 nan 8.190 nan 0.000 0.485 61 R N 6.511 127.104 120.500 0.154 0.000 2.275 61 R HA 0.368 4.708 4.340 -0.000 0.000 0.326 61 R C 0.926 177.272 176.300 0.075 0.000 0.973 61 R CA -0.582 55.531 56.100 0.022 0.000 0.854 61 R CB 1.179 31.336 30.300 -0.238 0.000 1.156 61 R HN 0.738 nan 8.270 nan 0.000 0.487 62 L N 2.897 124.241 121.223 0.201 0.000 2.089 62 L HA -0.298 4.042 4.340 -0.000 0.000 0.213 62 L C 2.453 179.491 176.870 0.280 0.000 1.079 62 L CA 1.530 56.555 54.840 0.308 0.000 0.758 62 L CB -0.661 41.500 42.059 0.169 0.000 0.891 62 L HN 0.768 nan 8.230 nan 0.000 0.433 63 H N -1.159 118.017 119.070 0.176 0.000 2.521 63 H HA -0.052 4.504 4.556 -0.000 0.000 0.286 63 H C 1.259 176.631 175.328 0.074 0.000 1.034 63 H CA 0.890 56.999 56.048 0.101 0.000 1.278 63 H CB -0.413 29.371 29.762 0.036 0.000 1.386 63 H HN 0.409 nan 8.280 nan 0.000 0.567 64 N N 0.490 118.968 118.700 -0.369 0.000 2.463 64 N HA -0.007 4.733 4.740 -0.000 0.000 0.181 64 N C -0.103 175.273 175.510 -0.222 0.000 1.078 64 N CA 0.050 52.856 53.050 -0.407 0.000 0.902 64 N CB -0.106 37.906 38.487 -0.792 0.000 0.970 64 N HN 0.158 nan 8.380 nan 0.000 0.451 65 F N 0.489 120.481 119.950 0.070 0.000 2.450 65 F HA 0.122 4.649 4.527 -0.000 0.000 0.339 65 F C 1.168 177.006 175.800 0.064 0.000 1.146 65 F CA -0.023 58.073 58.000 0.160 0.000 1.267 65 F CB 0.886 39.969 39.000 0.139 0.000 1.178 65 F HN -0.290 nan 8.300 nan 0.000 0.585 66 S N 2.227 118.101 115.700 0.290 0.000 2.524 66 S HA 0.526 4.995 4.470 -0.000 0.000 0.227 66 S C -1.419 173.317 174.600 0.226 0.000 1.304 66 S CA -0.591 57.748 58.200 0.233 0.000 1.185 66 S CB 0.138 63.447 63.200 0.181 0.000 1.104 66 S HN 0.328 nan 8.310 nan 0.000 0.475 67 V N 4.838 124.859 119.914 0.177 0.000 2.370 67 V HA 0.781 4.901 4.120 -0.000 0.000 0.279 67 V C 0.064 176.112 176.094 -0.077 0.000 1.029 67 V CA -0.394 61.913 62.300 0.013 0.000 0.870 67 V CB 1.214 32.977 31.823 -0.099 0.000 0.984 67 V HN 0.916 nan 8.190 nan 0.000 0.451 68 S N 3.939 119.508 115.700 -0.219 0.000 2.579 68 S HA 0.737 5.207 4.470 -0.000 0.000 0.272 68 S C -1.156 173.239 174.600 -0.342 0.000 1.141 68 S CA -1.010 56.929 58.200 -0.435 0.000 0.843 68 S CB 2.604 65.284 63.200 -0.867 0.000 1.122 68 S HN 0.451 nan 8.310 nan 0.000 0.468 69 K N 1.600 121.803 120.400 -0.328 0.000 2.559 69 K HA 0.431 4.751 4.320 -0.000 0.000 0.249 69 K C 0.159 176.675 176.600 -0.140 0.000 0.958 69 K CA -0.123 56.067 56.287 -0.161 0.000 0.901 69 K CB 0.009 32.479 32.500 -0.050 0.000 1.124 69 K HN 1.088 nan 8.250 nan 0.000 0.437 70 N N 1.897 120.527 118.700 -0.116 0.000 1.347 70 N HA -0.296 4.444 4.740 -0.000 0.000 0.148 70 N C -0.376 175.039 175.510 -0.158 0.000 0.780 70 N CA 1.318 54.314 53.050 -0.090 0.000 1.015 70 N CB -0.820 37.646 38.487 -0.036 0.000 1.262 70 N HN 0.572 nan 8.380 nan 0.000 0.496 71 N N 1.179 119.809 118.700 -0.116 0.000 3.025 71 N HA 0.387 5.127 4.740 -0.000 0.000 0.315 71 N C -1.557 173.875 175.510 -0.130 0.000 1.511 71 N CA 0.271 53.248 53.050 -0.123 0.000 1.097 71 N CB 0.878 39.346 38.487 -0.032 0.000 1.395 71 N HN 0.175 nan 8.380 nan 0.000 0.511 72 V N 1.337 121.090 119.914 -0.268 0.000 2.752 72 V HA 0.393 4.513 4.120 -0.000 0.000 0.302 72 V C -0.649 175.230 176.094 -0.359 0.000 1.133 72 V CA -0.785 61.407 62.300 -0.180 0.000 0.919 72 V CB 1.488 33.268 31.823 -0.071 0.000 1.026 72 V HN 0.055 nan 8.190 nan 0.000 0.429 73 F N 4.098 124.012 119.950 -0.061 0.000 2.408 73 F HA 0.747 5.274 4.527 -0.000 0.000 0.325 73 F C 0.220 175.944 175.800 -0.126 0.000 1.082 73 F CA -0.633 57.313 58.000 -0.090 0.000 1.032 73 F CB 1.273 40.243 39.000 -0.050 0.000 1.259 73 F HN 0.176 nan 8.300 nan 0.000 0.503 74 L N 0.592 121.841 121.223 0.042 0.000 2.388 74 L HA 0.628 4.968 4.340 -0.000 0.000 0.264 74 L C -0.072 176.797 176.870 -0.002 0.000 0.998 74 L CA -1.025 53.771 54.840 -0.073 0.000 0.817 74 L CB 2.062 43.934 42.059 -0.313 0.000 1.338 74 L HN 0.694 nan 8.230 nan 0.000 0.414 75 G N 1.208 110.007 108.800 -0.001 0.000 2.356 75 G HA2 0.515 4.475 3.960 -0.000 0.000 0.298 75 G HA3 0.515 4.475 3.960 -0.000 0.000 0.298 75 G C -0.602 174.288 174.900 -0.016 0.000 1.145 75 G CA -0.335 44.773 45.100 0.013 0.000 0.850 75 G HN 0.257 nan 8.290 nan 0.000 0.487 76 V N 3.046 122.951 119.914 -0.015 0.000 2.406 76 V HA 0.191 4.311 4.120 -0.000 0.000 0.272 76 V C 1.299 177.370 176.094 -0.039 0.000 1.043 76 V CA -0.058 62.195 62.300 -0.077 0.000 0.915 76 V CB 1.217 32.946 31.823 -0.156 0.000 0.988 76 V HN 0.782 nan 8.190 nan 0.000 0.466 77 V N 1.820 121.704 119.914 -0.050 0.000 3.455 77 V HA 0.429 4.549 4.120 -0.000 0.000 0.250 77 V C 0.619 176.689 176.094 -0.038 0.000 1.230 77 V CA 0.834 63.120 62.300 -0.023 0.000 1.105 77 V CB 0.916 32.733 31.823 -0.010 0.000 0.850 77 V HN 0.697 nan 8.190 nan 0.000 0.461 78 S N -0.221 115.433 115.700 -0.077 0.000 2.564 78 S HA 0.869 5.339 4.470 -0.000 0.000 0.274 78 S C -0.936 173.574 174.600 -0.150 0.000 1.124 78 S CA 0.153 58.301 58.200 -0.086 0.000 0.869 78 S CB 1.801 64.965 63.200 -0.061 0.000 1.105 78 S HN 1.570 nan 8.310 nan 0.000 0.472 79 A N 3.427 126.158 122.820 -0.148 0.000 2.459 79 A HA 0.896 5.216 4.320 -0.000 0.000 0.296 79 A C -0.634 176.844 177.584 -0.177 0.000 1.039 79 A CA -0.868 51.050 52.037 -0.199 0.000 0.698 79 A CB 1.248 20.105 19.000 -0.238 0.000 1.261 79 A HN 1.045 nan 8.150 nan 0.000 0.405 80 R N 1.027 121.426 120.500 -0.167 0.000 2.781 80 R HA 0.645 4.985 4.340 -0.000 0.000 0.269 80 R C -1.761 174.489 176.300 -0.083 0.000 1.025 80 R CA -0.826 55.171 56.100 -0.172 0.000 0.914 80 R CB 1.083 31.326 30.300 -0.095 0.000 1.236 80 R HN 0.581 nan 8.270 nan 0.000 0.465 81 Y N 0.182 120.444 120.300 -0.063 0.000 2.360 81 Y HA 0.382 4.932 4.550 -0.000 0.000 0.337 81 Y C 0.021 175.868 175.900 -0.088 0.000 1.039 81 Y CA -0.947 57.102 58.100 -0.086 0.000 1.109 81 Y CB 2.388 40.793 38.460 -0.091 0.000 1.201 81 Y HN 0.425 nan 8.280 nan 0.000 0.458 82 K N 3.191 123.631 120.400 0.066 0.000 2.626 82 K HA 0.455 4.775 4.320 -0.000 0.000 0.223 82 K C 0.243 176.795 176.600 -0.080 0.000 0.992 82 K CA 0.191 56.468 56.287 -0.017 0.000 1.024 82 K CB 0.427 32.904 32.500 -0.038 0.000 1.225 82 K HN 0.948 nan 8.250 nan 0.000 0.498 83 G N 1.191 109.932 108.800 -0.099 0.000 2.556 83 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.283 83 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.283 83 G C 0.520 175.263 174.900 -0.262 0.000 1.177 83 G CA 0.216 45.216 45.100 -0.168 0.000 0.978 83 G HN 0.913 nan 8.290 nan 0.000 0.554 84 V N -0.822 118.913 119.914 -0.297 0.000 3.633 84 V HA 0.394 4.513 4.120 -0.000 0.000 0.283 84 V C 0.660 176.626 176.094 -0.213 0.000 1.305 84 V CA 0.990 63.065 62.300 -0.375 0.000 1.153 84 V CB -0.842 30.719 31.823 -0.437 0.000 0.950 84 V HN 0.518 nan 8.190 nan 0.000 0.432 85 N N 1.057 119.662 118.700 -0.159 0.000 2.405 85 N HA 0.597 5.337 4.740 -0.000 0.000 0.299 85 N C -1.202 174.284 175.510 -0.041 0.000 1.075 85 N CA -0.737 52.259 53.050 -0.090 0.000 0.884 85 N CB 2.292 40.713 38.487 -0.109 0.000 1.194 85 N HN 0.266 nan 8.380 nan 0.000 0.491 86 L N 2.981 124.195 121.223 -0.016 0.000 2.276 86 L HA 0.414 4.754 4.340 -0.000 0.000 0.286 86 L C -1.093 175.773 176.870 -0.006 0.000 1.061 86 L CA -0.376 54.504 54.840 0.066 0.000 0.807 86 L CB 1.107 43.214 42.059 0.080 0.000 1.177 86 L HN 0.244 nan 8.230 nan 0.000 0.429 87 V N 6.992 126.896 119.914 -0.017 0.000 2.357 87 V HA 0.419 4.539 4.120 -0.000 0.000 0.284 87 V C -0.031 176.000 176.094 -0.104 0.000 1.018 87 V CA -0.501 61.771 62.300 -0.046 0.000 0.841 87 V CB 1.247 33.052 31.823 -0.029 0.000 0.991 87 V HN 0.608 nan 8.190 nan 0.000 0.437 88 L N 5.131 126.274 121.223 -0.133 0.000 2.317 88 L HA 0.617 4.957 4.340 -0.000 0.000 0.281 88 L C 0.159 176.958 176.870 -0.119 0.000 1.024 88 L CA -0.740 53.975 54.840 -0.209 0.000 0.810 88 L CB 1.589 43.443 42.059 -0.341 0.000 1.240 88 L HN 0.376 nan 8.230 nan 0.000 0.427 89 K N 2.917 123.251 120.400 -0.110 0.000 2.201 89 K HA 0.531 4.851 4.320 -0.000 0.000 0.278 89 K C -0.596 175.973 176.600 -0.051 0.000 1.027 89 K CA -0.333 55.926 56.287 -0.047 0.000 0.909 89 K CB 2.090 34.568 32.500 -0.037 0.000 1.062 89 K HN 0.458 nan 8.250 nan 0.000 0.465 90 V N -0.011 119.902 119.914 -0.002 0.000 3.019 90 V HA 0.378 4.497 4.120 -0.000 0.000 0.317 90 V C 0.628 176.747 176.094 0.041 0.000 1.094 90 V CA -1.083 61.213 62.300 -0.008 0.000 1.000 90 V CB 1.642 33.436 31.823 -0.049 0.000 1.060 90 V HN 0.707 nan 8.190 nan 0.000 0.443 91 N N 0.290 119.009 118.700 0.031 0.000 2.416 91 N HA 0.173 4.913 4.740 -0.000 0.000 0.215 91 N C -0.092 175.471 175.510 0.087 0.000 1.208 91 N CA 0.110 53.190 53.050 0.050 0.000 0.834 91 N CB -0.089 38.419 38.487 0.036 0.000 1.072 91 N HN 0.936 nan 8.380 nan 0.000 0.472 92 Q N -0.646 119.243 119.800 0.147 0.000 2.378 92 Q HA 0.366 4.706 4.340 -0.000 0.000 0.262 92 Q C -2.030 174.188 176.000 0.362 0.000 0.978 92 Q CA -0.695 55.246 55.803 0.229 0.000 0.918 92 Q CB 1.431 30.322 28.738 0.254 0.000 1.415 92 Q HN -0.039 nan 8.270 nan 0.000 0.409 93 V N 3.830 123.873 119.914 0.215 0.000 2.583 93 V HA 0.330 4.450 4.120 -0.000 0.000 0.287 93 V C 0.292 176.328 176.094 -0.096 0.000 1.051 93 V CA -0.644 61.710 62.300 0.089 0.000 1.010 93 V CB 1.278 33.108 31.823 0.010 0.000 0.988 93 V HN 0.852 nan 8.190 nan 0.000 0.478 94 N N 7.406 125.744 118.700 -0.604 0.000 2.416 94 N HA 0.117 4.857 4.740 -0.000 0.000 0.265 94 N C -1.052 174.093 175.510 -0.608 0.000 1.195 94 N CA -1.753 50.488 53.050 -1.349 0.000 0.943 94 N CB 1.275 38.630 38.487 -1.886 0.000 1.115 94 N HN 0.376 nan 8.380 nan 0.000 0.481 95 P HA -0.075 nan 4.420 nan 0.000 0.225 95 P C -0.139 177.043 177.300 -0.197 0.000 1.148 95 P CA 0.989 63.965 63.100 -0.207 0.000 0.779 95 P CB 0.475 32.108 31.700 -0.112 0.000 0.780 96 N N -0.493 118.047 118.700 -0.267 0.000 2.273 96 N HA 0.052 4.792 4.740 -0.000 0.000 0.231 96 N C -0.164 175.231 175.510 -0.192 0.000 1.134 96 N CA 0.194 53.132 53.050 -0.186 0.000 0.856 96 N CB 0.110 38.511 38.487 -0.144 0.000 1.068 96 N HN 0.044 nan 8.380 nan 0.000 0.510 97 T N 3.970 118.385 114.554 -0.232 0.000 2.793 97 T HA 0.105 4.455 4.350 -0.000 0.000 0.289 97 T C -1.860 172.801 174.700 -0.064 0.000 0.956 97 T CA -0.506 61.492 62.100 -0.170 0.000 1.177 97 T CB 0.912 69.690 68.868 -0.150 0.000 0.897 97 T HN 0.214 nan 8.240 nan 0.000 0.533 98 P HA 0.249 nan 4.420 nan 0.000 0.278 98 P C -0.222 177.140 177.300 0.103 0.000 1.258 98 P CA -0.736 62.360 63.100 -0.006 0.000 0.811 98 P CB 0.903 32.572 31.700 -0.052 0.000 1.063 99 E N 1.700 121.903 120.200 0.005 0.000 2.414 99 E HA 0.040 4.390 4.350 -0.000 0.000 0.263 99 E C -0.326 176.235 176.600 -0.066 0.000 1.000 99 E CA 0.004 56.372 56.400 -0.053 0.000 0.914 99 E CB 0.184 29.821 29.700 -0.106 0.000 0.948 99 E HN 0.611 nan 8.360 nan 0.000 0.444 100 H N 1.541 120.464 119.070 -0.245 0.000 2.967 100 H HA 0.496 5.052 4.556 -0.000 0.000 0.318 100 H C -1.250 173.802 175.328 -0.459 0.000 1.375 100 H CA -1.092 54.715 56.048 -0.402 0.000 1.132 100 H CB 0.868 30.401 29.762 -0.381 0.000 1.848 100 H HN 0.423 nan 8.280 nan 0.000 0.524 101 K N 0.482 120.523 120.400 -0.597 0.000 2.439 101 K HA 0.541 4.861 4.320 -0.000 0.000 0.260 101 K C -1.393 174.935 176.600 -0.453 0.000 1.032 101 K CA -0.766 55.215 56.287 -0.510 0.000 0.882 101 K CB 2.330 34.535 32.500 -0.492 0.000 1.420 101 K HN 0.280 nan 8.250 nan 0.000 0.455 102 F N 1.100 121.192 119.950 0.236 0.000 2.551 102 F HA 0.480 5.007 4.527 -0.000 0.000 0.316 102 F C -0.007 175.998 175.800 0.342 0.000 1.089 102 F CA -0.671 57.528 58.000 0.332 0.000 0.915 102 F CB 2.122 41.292 39.000 0.283 0.000 1.186 102 F HN 0.440 nan 8.300 nan 0.000 0.456 103 K N -0.288 120.410 120.400 0.496 0.000 2.615 103 K HA 0.720 5.040 4.320 -0.000 0.000 0.291 103 K C -1.797 174.949 176.600 0.243 0.000 1.017 103 K CA -0.955 55.504 56.287 0.286 0.000 0.882 103 K CB 1.747 34.318 32.500 0.118 0.000 1.522 103 K HN 0.441 nan 8.250 nan 0.000 0.412 104 S N 1.151 116.946 115.700 0.159 0.000 2.525 104 S HA 0.478 4.948 4.470 -0.000 0.000 0.290 104 S C 0.017 174.712 174.600 0.158 0.000 1.152 104 S CA -0.960 57.360 58.200 0.200 0.000 1.072 104 S CB 0.578 63.848 63.200 0.116 0.000 1.027 104 S HN 0.396 nan 8.310 nan 0.000 0.500 105 I N 2.634 123.318 120.570 0.191 0.000 2.532 105 I HA 0.334 4.504 4.170 -0.000 0.000 0.292 105 I C 0.477 176.653 176.117 0.097 0.000 1.014 105 I CA -0.254 61.043 61.300 -0.005 0.000 1.340 105 I CB 0.771 38.557 38.000 -0.357 0.000 1.422 105 I HN 0.560 nan 8.210 nan 0.000 0.528 106 K N 2.997 123.433 120.400 0.060 0.000 2.185 106 K HA 0.671 4.991 4.320 -0.000 0.000 0.240 106 K C -0.276 176.365 176.600 0.068 0.000 0.983 106 K CA -0.794 55.541 56.287 0.082 0.000 0.873 106 K CB 1.494 34.032 32.500 0.063 0.000 1.118 106 K HN 0.691 nan 8.250 nan 0.000 0.441 107 A N 0.530 123.396 122.820 0.076 0.000 2.565 107 A HA 0.332 4.652 4.320 -0.000 0.000 0.237 107 A C 1.206 178.828 177.584 0.063 0.000 1.053 107 A CA 1.211 53.289 52.037 0.068 0.000 0.755 107 A CB -1.012 18.027 19.000 0.065 0.000 0.980 107 A HN 0.937 nan 8.150 nan 0.000 0.506 108 G N 1.427 110.262 108.800 0.058 0.000 2.225 108 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 108 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 108 G C 0.057 174.992 174.900 0.059 0.000 0.988 108 G CA 0.535 45.671 45.100 0.059 0.000 0.625 108 G HN 0.919 nan 8.290 nan 0.000 0.527 109 E N 0.838 121.078 120.200 0.068 0.000 2.277 109 E HA 0.592 4.942 4.350 -0.000 0.000 0.274 109 E C -0.191 176.477 176.600 0.113 0.000 1.022 109 E CA -0.209 56.235 56.400 0.074 0.000 0.853 109 E CB 1.361 31.099 29.700 0.062 0.000 1.086 109 E HN 0.168 nan 8.360 nan 0.000 0.397 110 S N 1.380 117.129 115.700 0.082 0.000 2.654 110 S HA 0.685 5.155 4.470 -0.000 0.000 0.283 110 S C -0.643 174.061 174.600 0.172 0.000 1.180 110 S CA -0.702 57.523 58.200 0.042 0.000 1.021 110 S CB 0.378 63.544 63.200 -0.057 0.000 1.018 110 S HN 0.478 nan 8.310 nan 0.000 0.532 111 F N -0.889 118.965 119.950 -0.161 0.000 2.779 111 F HA 0.599 5.126 4.527 -0.000 0.000 0.316 111 F C -1.076 174.548 175.800 -0.294 0.000 1.164 111 F CA -1.330 56.551 58.000 -0.198 0.000 0.924 111 F CB 0.993 39.905 39.000 -0.147 0.000 1.348 111 F HN 0.316 nan 8.300 nan 0.000 0.467 112 N N 0.889 119.402 118.700 -0.312 0.000 2.417 112 N HA 0.611 5.351 4.740 -0.000 0.000 0.300 112 N C -1.681 173.548 175.510 -0.469 0.000 1.102 112 N CA -0.378 52.314 53.050 -0.597 0.000 0.886 112 N CB 2.650 40.519 38.487 -1.030 0.000 1.203 112 N HN 0.428 nan 8.380 nan 0.000 0.496 113 I N 1.514 121.780 120.570 -0.507 0.000 2.436 113 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 113 I C -0.709 175.260 176.117 -0.247 0.000 1.010 113 I CA -0.597 60.492 61.300 -0.352 0.000 1.098 113 I CB 1.745 39.318 38.000 -0.711 0.000 1.266 113 I HN 0.332 nan 8.210 nan 0.000 0.434 114 L N 7.364 128.665 121.223 0.131 0.000 2.283 114 L HA 0.773 5.113 4.340 -0.000 0.000 0.281 114 L C -0.013 176.955 176.870 0.162 0.000 1.033 114 L CA -0.372 54.568 54.840 0.166 0.000 0.848 114 L CB 0.444 42.660 42.059 0.263 0.000 1.226 114 L HN 0.682 nan 8.230 nan 0.000 0.429 115 A N 4.772 127.657 122.820 0.108 0.000 2.362 115 A HA 0.612 4.932 4.320 -0.000 0.000 0.276 115 A C -0.323 177.383 177.584 0.204 0.000 1.153 115 A CA -0.332 51.825 52.037 0.200 0.000 0.813 115 A CB -0.033 19.080 19.000 0.188 0.000 1.081 115 A HN 0.796 nan 8.150 nan 0.000 0.507 116 C N 1.100 120.538 119.300 0.230 0.000 2.561 116 C HA 0.609 5.069 4.460 -0.000 0.000 0.319 116 C C -0.657 174.481 174.990 0.246 0.000 1.198 116 C CA -0.656 58.484 59.018 0.204 0.000 1.665 116 C CB 0.968 28.803 27.740 0.158 0.000 2.258 116 C HN 0.805 nan 8.230 nan 0.000 0.493 117 Y N 1.714 122.072 120.300 0.096 0.000 2.345 117 Y HA 0.376 4.926 4.550 -0.000 0.000 0.331 117 Y C 0.585 176.526 175.900 0.069 0.000 0.959 117 Y CA -0.251 57.901 58.100 0.086 0.000 1.204 117 Y CB 0.227 38.730 38.460 0.072 0.000 1.135 117 Y HN 0.939 nan 8.280 nan 0.000 0.477 118 E N 4.446 124.427 120.200 -0.365 0.000 2.222 118 E HA -0.271 4.079 4.350 -0.000 0.000 0.189 118 E C 1.094 177.633 176.600 -0.101 0.000 1.415 118 E CA 0.849 57.077 56.400 -0.286 0.000 0.689 118 E CB -1.293 28.143 29.700 -0.439 0.000 1.107 118 E HN 1.224 nan 8.360 nan 0.000 0.350 119 G N -0.329 108.449 108.800 -0.037 0.000 2.212 119 G HA2 -0.423 3.537 3.960 -0.000 0.000 0.266 119 G HA3 -0.423 3.537 3.960 -0.000 0.000 0.266 119 G C 0.436 175.353 174.900 0.028 0.000 0.978 119 G CA 0.304 45.400 45.100 -0.007 0.000 0.632 119 G HN 0.880 nan 8.290 nan 0.000 0.537 120 C N 2.732 122.065 119.300 0.056 0.000 2.239 120 C HA 0.701 5.161 4.460 -0.000 0.000 0.325 120 C C -1.972 173.087 174.990 0.116 0.000 1.231 120 C CA -2.520 56.549 59.018 0.086 0.000 1.652 120 C CB 0.471 28.276 27.740 0.108 0.000 2.284 120 C HN 0.258 nan 8.230 nan 0.000 0.499 121 P HA 0.184 nan 4.420 nan 0.000 0.262 121 P C 0.529 177.894 177.300 0.109 0.000 1.199 121 P CA 0.813 63.977 63.100 0.107 0.000 0.763 121 P CB 0.770 32.521 31.700 0.085 0.000 0.790 122 G N 1.898 110.773 108.800 0.125 0.000 2.798 122 G HA2 0.190 4.150 3.960 -0.000 0.000 0.200 122 G HA3 0.190 4.150 3.960 -0.000 0.000 0.200 122 G C -0.003 174.954 174.900 0.096 0.000 1.092 122 G CA 0.259 45.424 45.100 0.109 0.000 0.800 122 G HN 0.605 nan 8.290 nan 0.000 0.566 123 S N -1.636 114.136 115.700 0.120 0.000 2.570 123 S HA 0.646 5.116 4.470 -0.000 0.000 0.270 123 S C -1.739 172.953 174.600 0.153 0.000 1.149 123 S CA -0.646 57.634 58.200 0.133 0.000 0.837 123 S CB 2.220 65.502 63.200 0.137 0.000 1.124 123 S HN 0.823 nan 8.310 nan 0.000 0.465 124 V N 2.784 122.790 119.914 0.153 0.000 2.656 124 V HA 0.945 5.065 4.120 -0.000 0.000 0.307 124 V C -1.958 174.209 176.094 0.121 0.000 1.051 124 V CA -0.551 61.793 62.300 0.073 0.000 0.893 124 V CB 1.356 33.237 31.823 0.097 0.000 0.999 124 V HN 1.300 nan 8.190 nan 0.000 0.426 125 Y N 3.085 123.339 120.300 -0.077 0.000 2.641 125 Y HA 0.855 5.405 4.550 -0.000 0.000 0.333 125 Y C -0.136 175.637 175.900 -0.212 0.000 1.174 125 Y CA -0.672 57.348 58.100 -0.134 0.000 1.057 125 Y CB 1.019 39.383 38.460 -0.159 0.000 1.322 125 Y HN 0.852 nan 8.280 nan 0.000 0.457 126 G N 0.766 109.515 108.800 -0.085 0.000 2.400 126 G HA2 0.604 4.564 3.960 -0.000 0.000 0.301 126 G HA3 0.604 4.564 3.960 -0.000 0.000 0.301 126 G C -0.740 173.997 174.900 -0.271 0.000 1.154 126 G CA -0.279 44.673 45.100 -0.247 0.000 0.852 126 G HN 1.407 nan 8.290 nan 0.000 0.511 127 V N -0.616 119.002 119.914 -0.494 0.000 3.156 127 V HA 0.719 4.839 4.120 -0.000 0.000 0.311 127 V C -0.658 175.132 176.094 -0.507 0.000 1.208 127 V CA -1.481 60.515 62.300 -0.507 0.000 1.063 127 V CB 2.192 33.616 31.823 -0.665 0.000 1.098 127 V HN 0.734 nan 8.190 nan 0.000 0.452 128 N N 1.133 119.622 118.700 -0.352 0.000 2.371 128 N HA 0.386 5.126 4.740 -0.000 0.000 0.291 128 N C -1.175 174.294 175.510 -0.067 0.000 1.053 128 N CA -0.605 52.334 53.050 -0.184 0.000 0.870 128 N CB 2.062 40.451 38.487 -0.164 0.000 1.503 128 N HN 0.932 nan 8.380 nan 0.000 0.485 129 M N 3.639 123.286 119.600 0.078 0.000 2.307 129 M HA 0.160 4.640 4.480 -0.000 0.000 0.346 129 M C -0.068 176.264 176.300 0.054 0.000 1.552 129 M CA 0.334 55.702 55.300 0.114 0.000 1.116 129 M CB -0.142 32.533 32.600 0.124 0.000 1.889 129 M HN 0.377 nan 8.290 nan 0.000 0.460 130 R N 2.205 122.735 120.500 0.049 0.000 2.707 130 R HA 0.221 4.561 4.340 -0.000 0.000 0.270 130 R C 1.520 177.853 176.300 0.055 0.000 1.083 130 R CA 0.355 56.476 56.100 0.035 0.000 1.182 130 R CB 0.256 30.575 30.300 0.032 0.000 1.084 130 R HN 0.933 nan 8.270 nan 0.000 0.528 131 S N 0.655 116.377 115.700 0.036 0.000 2.402 131 S HA -0.188 4.282 4.470 -0.000 0.000 0.233 131 S C 1.117 175.757 174.600 0.067 0.000 1.030 131 S CA 1.065 59.291 58.200 0.043 0.000 1.003 131 S CB 0.005 63.215 63.200 0.016 0.000 0.813 131 S HN 0.522 nan 8.310 nan 0.000 0.477 132 Q N 0.748 120.602 119.800 0.090 0.000 2.280 132 Q HA 0.339 4.679 4.340 -0.000 0.000 0.201 132 Q C 1.225 177.350 176.000 0.209 0.000 0.890 132 Q CA 0.564 56.444 55.803 0.128 0.000 0.947 132 Q CB 0.028 28.858 28.738 0.153 0.000 1.081 132 Q HN 0.824 nan 8.270 nan 0.000 0.502 133 G N 1.507 110.427 108.800 0.200 0.000 2.142 133 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.225 133 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.225 133 G C 0.301 175.385 174.900 0.308 0.000 1.015 133 G CA 0.553 45.815 45.100 0.271 0.000 0.716 133 G HN 0.457 nan 8.290 nan 0.000 0.508 134 T N -1.805 112.883 114.554 0.223 0.000 2.883 134 T HA 0.866 5.216 4.350 -0.000 0.000 0.284 134 T C 0.140 174.932 174.700 0.153 0.000 1.041 134 T CA -0.405 61.814 62.100 0.199 0.000 1.007 134 T CB 2.746 71.683 68.868 0.115 0.000 1.220 134 T HN 1.514 nan 8.240 nan 0.000 0.552 135 I N -2.657 118.020 120.570 0.179 0.000 2.913 135 I HA 0.590 4.760 4.170 -0.000 0.000 0.302 135 I C -1.244 174.988 176.117 0.193 0.000 1.246 135 I CA -1.420 59.956 61.300 0.127 0.000 1.010 135 I CB 2.530 40.567 38.000 0.061 0.000 1.259 135 I HN 0.508 nan 8.210 nan 0.000 0.434 136 K N 3.490 123.957 120.400 0.112 0.000 2.231 136 K HA 0.450 4.770 4.320 -0.000 0.000 0.255 136 K C 0.203 176.908 176.600 0.175 0.000 1.108 136 K CA -0.272 56.100 56.287 0.141 0.000 0.997 136 K CB 1.304 33.818 32.500 0.023 0.000 1.549 136 K HN 0.878 nan 8.250 nan 0.000 0.419 137 G N 0.014 109.094 108.800 0.467 0.000 2.532 137 G HA2 0.150 4.110 3.960 -0.000 0.000 0.291 137 G HA3 0.150 4.110 3.960 -0.000 0.000 0.291 137 G C 0.023 174.787 174.900 -0.227 0.000 1.349 137 G CA -0.510 44.563 45.100 -0.045 0.000 1.038 137 G HN 0.371 nan 8.290 nan 0.000 0.518 138 S N -0.594 114.703 115.700 -0.672 0.000 2.941 138 S HA 0.274 4.744 4.470 -0.000 0.000 0.251 138 S C -0.589 173.770 174.600 -0.401 0.000 1.029 138 S CA -0.468 57.468 58.200 -0.439 0.000 1.062 138 S CB -0.096 62.756 63.200 -0.580 0.000 0.977 138 S HN 0.360 nan 8.310 nan 0.000 0.552 139 F N 3.993 123.727 119.950 -0.360 0.000 2.533 139 F HA 0.263 4.790 4.527 -0.000 0.000 0.378 139 F C 0.813 176.590 175.800 -0.038 0.000 1.070 139 F CA -0.740 57.107 58.000 -0.255 0.000 1.172 139 F CB 0.180 38.825 39.000 -0.590 0.000 1.085 139 F HN 0.163 nan 8.300 nan 0.000 0.552 140 I N 0.627 121.309 120.570 0.187 0.000 2.947 140 I HA 0.768 4.938 4.170 -0.000 0.000 0.314 140 I C 0.186 176.441 176.117 0.230 0.000 1.028 140 I CA -1.611 59.794 61.300 0.175 0.000 1.077 140 I CB 0.784 38.838 38.000 0.090 0.000 1.274 140 I HN 0.562 nan 8.210 nan 0.000 0.485 141 A N 2.010 124.952 122.820 0.205 0.000 2.608 141 A HA 0.347 4.667 4.320 -0.000 0.000 0.239 141 A C 1.369 179.149 177.584 0.327 0.000 1.018 141 A CA 1.120 53.293 52.037 0.227 0.000 0.766 141 A CB -1.327 17.783 19.000 0.182 0.000 0.928 141 A HN 2.274 nan 8.150 nan 0.000 0.512 142 G N 1.271 110.234 108.800 0.270 0.000 2.175 142 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.244 142 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.244 142 G C 0.832 175.863 174.900 0.217 0.000 0.982 142 G CA 1.046 46.270 45.100 0.207 0.000 0.641 142 G HN 2.151 nan 8.290 nan 0.000 0.527 143 T N -2.045 112.688 114.554 0.298 0.000 3.069 143 T HA 0.386 4.736 4.350 -0.000 0.000 0.252 143 T C 1.291 176.175 174.700 0.307 0.000 1.053 143 T CA 0.527 62.821 62.100 0.324 0.000 0.964 143 T CB -0.154 68.963 68.868 0.416 0.000 1.005 143 T HN 0.608 nan 8.240 nan 0.000 0.532 144 C N 2.078 121.536 119.300 0.263 0.000 2.597 144 C HA 0.504 4.964 4.460 -0.000 0.000 0.412 144 C C 2.152 177.184 174.990 0.071 0.000 1.348 144 C CA 0.936 60.067 59.018 0.188 0.000 1.769 144 C CB -0.804 27.023 27.740 0.145 0.000 2.641 144 C HN 0.994 nan 8.230 nan 0.000 0.612 145 G N 2.784 111.569 108.800 -0.026 0.000 2.195 145 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.246 145 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.246 145 G C 0.291 175.251 174.900 0.101 0.000 0.984 145 G CA 0.261 45.331 45.100 -0.051 0.000 0.633 145 G HN 0.804 nan 8.290 nan 0.000 0.525 146 S N -0.279 115.550 115.700 0.215 0.000 2.558 146 S HA 0.394 4.864 4.470 -0.000 0.000 0.287 146 S C 0.658 175.496 174.600 0.397 0.000 1.321 146 S CA 0.295 58.691 58.200 0.327 0.000 1.048 146 S CB 1.622 65.111 63.200 0.482 0.000 0.844 146 S HN 0.800 nan 8.310 nan 0.000 0.512 147 V N 2.164 122.333 119.914 0.426 0.000 2.483 147 V HA 0.675 4.794 4.120 -0.000 0.000 0.295 147 V C 0.800 177.292 176.094 0.663 0.000 1.035 147 V CA -0.630 62.003 62.300 0.554 0.000 0.896 147 V CB 1.602 33.714 31.823 0.481 0.000 0.986 147 V HN 0.945 nan 8.190 nan 0.000 0.447 148 G N 2.972 112.254 108.800 0.803 0.000 2.400 148 G HA2 0.743 4.703 3.960 -0.000 0.000 0.333 148 G HA3 0.743 4.703 3.960 -0.000 0.000 0.333 148 G C -1.373 173.964 174.900 0.728 0.000 1.143 148 G CA -0.438 45.098 45.100 0.726 0.000 0.914 148 G HN 0.931 nan 8.290 nan 0.000 0.480 149 Y N -1.177 119.368 120.300 0.409 0.000 2.624 149 Y HA 0.707 5.256 4.550 -0.000 0.000 0.334 149 Y C -0.968 175.040 175.900 0.179 0.000 1.155 149 Y CA -1.700 56.547 58.100 0.245 0.000 1.046 149 Y CB 1.437 39.960 38.460 0.105 0.000 1.316 149 Y HN 0.927 nan 8.280 nan 0.000 0.457 150 V N 0.456 120.496 119.914 0.211 0.000 2.841 150 V HA 0.725 4.845 4.120 -0.000 0.000 0.310 150 V C -1.514 174.708 176.094 0.214 0.000 1.090 150 V CA -1.238 61.139 62.300 0.128 0.000 0.930 150 V CB 1.862 33.737 31.823 0.086 0.000 1.014 150 V HN 0.915 nan 8.190 nan 0.000 0.425 151 L N 3.193 124.514 121.223 0.162 0.000 2.294 151 L HA 0.689 5.029 4.340 -0.000 0.000 0.283 151 L C -0.203 176.749 176.870 0.137 0.000 1.015 151 L CA -0.186 54.743 54.840 0.147 0.000 0.831 151 L CB 1.406 43.531 42.059 0.111 0.000 1.217 151 L HN 0.787 nan 8.230 nan 0.000 0.420 152 E N 3.885 124.206 120.200 0.201 0.000 2.246 152 E HA 0.265 4.615 4.350 -0.000 0.000 0.266 152 E C -0.722 175.971 176.600 0.154 0.000 0.880 152 E CA -0.813 55.686 56.400 0.165 0.000 0.762 152 E CB 1.542 31.335 29.700 0.154 0.000 1.180 152 E HN 0.479 nan 8.360 nan 0.000 0.416 153 N N 2.098 120.850 118.700 0.086 0.000 2.714 153 N HA -0.250 4.490 4.740 -0.000 0.000 0.252 153 N C 0.690 176.223 175.510 0.038 0.000 1.014 153 N CA 1.326 54.412 53.050 0.059 0.000 0.735 153 N CB -1.060 37.468 38.487 0.067 0.000 0.924 153 N HN 1.079 nan 8.380 nan 0.000 0.540 154 G N -0.835 107.980 108.800 0.025 0.000 2.184 154 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.264 154 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.264 154 G C 0.204 175.077 174.900 -0.045 0.000 0.975 154 G CA 0.682 45.778 45.100 -0.008 0.000 0.642 154 G HN 0.788 nan 8.290 nan 0.000 0.536 155 I N -1.859 118.680 120.570 -0.051 0.000 2.474 155 I HA 0.829 4.999 4.170 -0.000 0.000 0.294 155 I C -0.088 175.894 176.117 -0.225 0.000 1.005 155 I CA -1.648 59.538 61.300 -0.190 0.000 1.113 155 I CB 1.868 39.673 38.000 -0.325 0.000 1.289 155 I HN -0.000 nan 8.210 nan 0.000 0.436 156 L N 6.621 127.658 121.223 -0.310 0.000 2.281 156 L HA 0.424 4.764 4.340 -0.000 0.000 0.285 156 L C -1.416 175.156 176.870 -0.496 0.000 1.074 156 L CA 0.316 54.961 54.840 -0.325 0.000 0.817 156 L CB 0.132 41.952 42.059 -0.398 0.000 1.168 156 L HN 0.465 nan 8.230 nan 0.000 0.434 157 Y N 4.973 125.120 120.300 -0.254 0.000 2.352 157 Y HA 0.469 5.019 4.550 -0.000 0.000 0.339 157 Y C -0.482 175.289 175.900 -0.214 0.000 0.992 157 Y CA -0.214 57.762 58.100 -0.207 0.000 1.100 157 Y CB 1.321 39.759 38.460 -0.037 0.000 1.192 157 Y HN 0.441 nan 8.280 nan 0.000 0.458 158 F N 2.614 122.596 119.950 0.052 0.000 2.408 158 F HA 0.376 4.903 4.527 -0.000 0.000 0.344 158 F C 0.825 176.876 175.800 0.418 0.000 1.112 158 F CA -0.451 57.607 58.000 0.096 0.000 1.096 158 F CB 1.299 40.041 39.000 -0.430 0.000 1.129 158 F HN 0.385 nan 8.300 nan 0.000 0.486 159 V N 1.025 121.370 119.914 0.718 0.000 3.426 159 V HA 0.376 4.496 4.120 -0.000 0.000 0.279 159 V C -0.965 175.498 176.094 0.615 0.000 1.544 159 V CA -0.284 62.360 62.300 0.573 0.000 1.017 159 V CB -0.245 31.693 31.823 0.192 0.000 0.821 159 V HN 0.684 nan 8.190 nan 0.000 0.432 160 Y N 0.529 121.160 120.300 0.551 0.000 2.552 160 Y HA 0.737 5.287 4.550 -0.000 0.000 0.337 160 Y C -1.171 174.927 175.900 0.330 0.000 1.094 160 Y CA -1.003 57.312 58.100 0.360 0.000 1.028 160 Y CB 2.225 40.825 38.460 0.232 0.000 1.321 160 Y HN 0.214 nan 8.280 nan 0.000 0.456 161 M N 5.571 124.944 119.600 -0.378 0.000 2.267 161 M HA 0.339 4.819 4.480 -0.000 0.000 0.289 161 M C -1.947 174.000 176.300 -0.588 0.000 1.043 161 M CA -0.745 54.381 55.300 -0.290 0.000 0.928 161 M CB 1.135 33.484 32.600 -0.418 0.000 1.613 161 M HN 0.938 nan 8.290 nan 0.000 0.450 162 H N 3.096 121.939 119.070 -0.379 0.000 2.764 162 H HA 0.261 4.817 4.556 -0.000 0.000 0.341 162 H C -0.203 174.945 175.328 -0.299 0.000 1.072 162 H CA 1.085 56.909 56.048 -0.374 0.000 1.444 162 H CB 0.623 30.105 29.762 -0.467 0.000 1.458 162 H HN 0.694 nan 8.280 nan 0.000 0.572 163 H N 3.711 122.309 119.070 -0.787 0.000 2.408 163 H HA 0.164 4.720 4.556 -0.000 0.000 0.271 163 H C -0.245 174.822 175.328 -0.435 0.000 0.957 163 H CA 0.927 56.726 56.048 -0.414 0.000 1.170 163 H CB 0.835 30.461 29.762 -0.227 0.000 1.458 163 H HN 0.492 nan 8.280 nan 0.000 0.491 164 L N -1.511 119.439 121.223 -0.456 0.000 2.933 164 L HA 0.510 4.849 4.340 -0.000 0.000 0.271 164 L C -1.108 175.779 176.870 0.028 0.000 1.071 164 L CA -1.016 53.708 54.840 -0.194 0.000 0.938 164 L CB 2.551 44.547 42.059 -0.106 0.000 1.534 164 L HN -0.126 nan 8.230 nan 0.000 0.396 165 E N 0.492 120.741 120.200 0.082 0.000 2.234 165 E HA 0.633 4.983 4.350 -0.000 0.000 0.266 165 E C -1.305 175.267 176.600 -0.048 0.000 0.877 165 E CA -0.765 55.684 56.400 0.082 0.000 0.758 165 E CB 1.717 31.522 29.700 0.175 0.000 1.170 165 E HN 0.702 nan 8.360 nan 0.000 0.415 166 L N 2.434 123.581 121.223 -0.127 0.000 2.476 166 L HA 0.241 4.581 4.340 -0.000 0.000 0.255 166 L C 1.809 178.624 176.870 -0.092 0.000 1.218 166 L CA 0.242 54.998 54.840 -0.141 0.000 0.819 166 L CB 0.436 42.367 42.059 -0.213 0.000 1.119 166 L HN 0.883 nan 8.230 nan 0.000 0.485 167 G N 0.352 109.111 108.800 -0.068 0.000 2.462 167 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.220 167 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.220 167 G C 1.026 175.898 174.900 -0.047 0.000 1.121 167 G CA 0.791 45.864 45.100 -0.044 0.000 0.758 167 G HN 0.811 nan 8.290 nan 0.000 0.559 168 N N -0.051 118.612 118.700 -0.062 0.000 2.383 168 N HA 0.233 4.973 4.740 -0.000 0.000 0.192 168 N C 1.493 176.956 175.510 -0.079 0.000 1.141 168 N CA 0.859 53.874 53.050 -0.058 0.000 0.851 168 N CB 0.007 38.464 38.487 -0.051 0.000 0.976 168 N HN 0.465 nan 8.380 nan 0.000 0.465 169 G N -0.950 107.785 108.800 -0.108 0.000 2.258 169 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.233 169 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.233 169 G C 0.025 174.727 174.900 -0.331 0.000 1.006 169 G CA 0.208 45.212 45.100 -0.160 0.000 0.620 169 G HN 0.444 nan 8.290 nan 0.000 0.511 170 S N 0.877 116.429 115.700 -0.246 0.000 2.568 170 S HA 0.463 4.933 4.470 -0.000 0.000 0.282 170 S C 0.069 174.482 174.600 -0.311 0.000 1.338 170 S CA -0.025 58.031 58.200 -0.241 0.000 1.045 170 S CB 0.346 63.476 63.200 -0.117 0.000 0.873 170 S HN 0.522 nan 8.310 nan 0.000 0.516 171 H N 0.052 119.221 119.070 0.165 0.000 2.458 171 H HA 0.537 5.093 4.556 -0.000 0.000 0.330 171 H C -0.571 174.913 175.328 0.261 0.000 1.111 171 H CA -0.619 55.600 56.048 0.285 0.000 1.245 171 H CB 0.928 30.959 29.762 0.448 0.000 1.456 171 H HN 0.227 nan 8.280 nan 0.000 0.488 172 V N 2.898 122.994 119.914 0.303 0.000 2.495 172 V HA 0.690 4.810 4.120 -0.000 0.000 0.298 172 V C 0.507 176.708 176.094 0.177 0.000 1.031 172 V CA -0.343 62.078 62.300 0.202 0.000 0.871 172 V CB 1.569 33.373 31.823 -0.032 0.000 0.988 172 V HN 1.000 nan 8.190 nan 0.000 0.432 173 G N 2.745 111.679 108.800 0.223 0.000 2.866 173 G HA2 0.803 4.763 3.960 -0.000 0.000 0.289 173 G HA3 0.803 4.763 3.960 -0.000 0.000 0.289 173 G C -0.783 174.077 174.900 -0.067 0.000 1.396 173 G CA -0.050 44.919 45.100 -0.219 0.000 0.848 173 G HN 0.889 nan 8.290 nan 0.000 0.515 174 S N -0.887 114.683 115.700 -0.216 0.000 2.709 174 S HA 0.721 5.191 4.470 -0.000 0.000 0.302 174 S C -0.352 174.125 174.600 -0.205 0.000 1.127 174 S CA -0.763 57.296 58.200 -0.235 0.000 0.905 174 S CB 1.875 64.845 63.200 -0.383 0.000 1.151 174 S HN 1.056 nan 8.310 nan 0.000 0.510 175 N N -0.643 117.852 118.700 -0.341 0.000 2.491 175 N HA 0.359 5.099 4.740 -0.000 0.000 0.279 175 N C -0.468 174.881 175.510 -0.270 0.000 1.236 175 N CA -1.108 51.852 53.050 -0.151 0.000 0.982 175 N CB -0.522 37.868 38.487 -0.161 0.000 1.194 175 N HN 0.554 nan 8.380 nan 0.000 0.582 176 F N -1.581 118.411 119.950 0.069 0.000 2.769 176 F HA 0.210 4.737 4.527 -0.000 0.000 0.304 176 F C 1.664 177.355 175.800 -0.181 0.000 1.158 176 F CA 0.097 58.066 58.000 -0.052 0.000 1.398 176 F CB -0.057 38.922 39.000 -0.035 0.000 1.094 176 F HN 0.547 nan 8.300 nan 0.000 0.553 177 E N -0.108 120.059 120.200 -0.056 0.000 2.447 177 E HA 0.186 4.536 4.350 -0.000 0.000 0.195 177 E C 1.874 178.398 176.600 -0.127 0.000 1.028 177 E CA 0.726 57.073 56.400 -0.088 0.000 0.876 177 E CB 0.063 29.723 29.700 -0.067 0.000 0.885 177 E HN 0.266 nan 8.360 nan 0.000 0.500 178 G N 0.763 109.458 108.800 -0.175 0.000 2.157 178 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.239 178 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.239 178 G C -0.319 174.438 174.900 -0.238 0.000 0.982 178 G CA 0.133 45.112 45.100 -0.203 0.000 0.650 178 G HN 0.312 nan 8.290 nan 0.000 0.527 179 E N 0.066 120.115 120.200 -0.252 0.000 2.167 179 E HA 0.550 4.900 4.350 -0.000 0.000 0.284 179 E C 0.346 176.733 176.600 -0.356 0.000 1.016 179 E CA -0.738 55.499 56.400 -0.271 0.000 0.817 179 E CB 1.130 30.683 29.700 -0.244 0.000 1.080 179 E HN 0.255 nan 8.360 nan 0.000 0.397 180 M N 3.531 122.949 119.600 -0.302 0.000 2.219 180 M HA 0.113 4.593 4.480 -0.000 0.000 0.353 180 M C -1.149 175.056 176.300 -0.159 0.000 1.304 180 M CA 0.006 55.153 55.300 -0.256 0.000 1.115 180 M CB 0.127 32.606 32.600 -0.202 0.000 1.664 180 M HN 0.382 nan 8.290 nan 0.000 0.459 181 Y N 3.340 123.642 120.300 0.005 0.000 2.578 181 Y HA 0.300 4.850 4.550 -0.000 0.000 0.339 181 Y C 1.594 177.561 175.900 0.112 0.000 1.231 181 Y CA 1.225 59.372 58.100 0.078 0.000 1.461 181 Y CB 0.420 38.984 38.460 0.174 0.000 1.323 181 Y HN 0.957 nan 8.280 nan 0.000 0.590 182 G N 1.020 109.931 108.800 0.184 0.000 2.228 182 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.270 182 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.270 182 G C 1.072 175.736 174.900 -0.393 0.000 0.976 182 G CA 0.590 45.658 45.100 -0.055 0.000 0.636 182 G HN 1.922 nan 8.290 nan 0.000 0.542 183 G N -1.773 106.894 108.800 -0.221 0.000 2.160 183 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.251 183 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.251 183 G C 0.357 175.088 174.900 -0.282 0.000 1.008 183 G CA 0.715 45.668 45.100 -0.245 0.000 0.724 183 G HN 1.311 nan 8.290 nan 0.000 0.514 184 Y N 1.129 121.404 120.300 -0.042 0.000 2.379 184 Y HA 0.402 4.952 4.550 -0.000 0.000 0.337 184 Y C 1.274 177.124 175.900 -0.083 0.000 1.238 184 Y CA 0.183 58.256 58.100 -0.045 0.000 1.405 184 Y CB 0.529 38.975 38.460 -0.024 0.000 1.310 184 Y HN 0.506 nan 8.280 nan 0.000 0.569 185 E N 0.902 121.159 120.200 0.095 0.000 2.283 185 E HA 0.182 4.532 4.350 -0.000 0.000 0.271 185 E C -1.157 175.456 176.600 0.021 0.000 1.031 185 E CA -0.968 55.442 56.400 0.017 0.000 0.868 185 E CB 1.009 30.723 29.700 0.024 0.000 1.094 185 E HN 0.572 nan 8.360 nan 0.000 0.401 186 D N 2.914 123.313 120.400 -0.001 0.000 2.741 186 D HA 0.096 4.736 4.640 -0.000 0.000 0.233 186 D C -0.489 175.898 176.300 0.145 0.000 1.160 186 D CA -0.368 53.663 54.000 0.053 0.000 1.003 186 D CB 0.189 41.011 40.800 0.037 0.000 1.064 186 D HN 0.243 nan 8.370 nan 0.000 0.503 187 Q N 0.778 120.621 119.800 0.071 0.000 2.451 187 Q HA 0.341 4.680 4.340 -0.000 0.000 0.281 187 Q C -2.472 173.528 176.000 -0.001 0.000 1.099 187 Q CA -1.789 54.040 55.803 0.043 0.000 0.806 187 Q CB 2.697 31.458 28.738 0.038 0.000 1.419 187 Q HN 0.126 nan 8.270 nan 0.000 0.427 188 P HA 0.024 nan 4.420 nan 0.000 0.226 188 P C -0.317 176.972 177.300 -0.018 0.000 1.758 188 P CA 0.144 63.224 63.100 -0.033 0.000 0.896 188 P CB -0.174 31.501 31.700 -0.041 0.000 1.784 189 S N -0.348 115.348 115.700 -0.005 0.000 2.672 189 S HA 0.471 4.941 4.470 -0.000 0.000 0.276 189 S C 0.559 175.162 174.600 0.004 0.000 1.207 189 S CA -0.848 57.354 58.200 0.003 0.000 1.002 189 S CB 0.926 64.136 63.200 0.017 0.000 0.998 189 S HN 0.030 nan 8.310 nan 0.000 0.542 190 M N 2.034 121.638 119.600 0.007 0.000 3.586 190 M HA 0.147 4.627 4.480 -0.000 0.000 0.225 190 M C -0.025 176.288 176.300 0.022 0.000 1.428 190 M CA 0.010 55.314 55.300 0.006 0.000 1.613 190 M CB -0.487 32.115 32.600 0.003 0.000 1.063 190 M HN 0.649 nan 8.290 nan 0.000 0.593 191 Q N 1.548 121.369 119.800 0.035 0.000 2.373 191 Q HA 0.475 4.815 4.340 -0.000 0.000 0.255 191 Q C -0.737 175.309 176.000 0.077 0.000 0.980 191 Q CA 0.153 56.011 55.803 0.092 0.000 0.882 191 Q CB 1.239 30.080 28.738 0.172 0.000 1.249 191 Q HN 0.578 nan 8.270 nan 0.000 0.438 192 L N 1.265 122.571 121.223 0.138 0.000 2.329 192 L HA 0.278 4.618 4.340 -0.000 0.000 0.279 192 L C 1.065 178.055 176.870 0.199 0.000 1.014 192 L CA -0.384 54.521 54.840 0.110 0.000 0.814 192 L CB 1.600 43.702 42.059 0.071 0.000 1.257 192 L HN 0.821 nan 8.230 nan 0.000 0.424 193 E N 2.097 122.371 120.200 0.123 0.000 2.102 193 E HA 0.184 4.534 4.350 -0.000 0.000 0.190 193 E C 0.848 177.516 176.600 0.113 0.000 0.971 193 E CA 0.816 57.316 56.400 0.167 0.000 0.821 193 E CB 0.365 30.102 29.700 0.062 0.000 0.777 193 E HN 0.865 nan 8.360 nan 0.000 0.460 194 G N -0.127 108.708 108.800 0.058 0.000 2.660 194 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.215 194 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.215 194 G C -0.366 174.541 174.900 0.012 0.000 1.345 194 G CA -0.288 44.831 45.100 0.032 0.000 0.877 194 G HN 0.200 nan 8.290 nan 0.000 0.549 195 T N 1.230 115.783 114.554 -0.002 0.000 2.817 195 T HA 0.369 4.719 4.350 -0.000 0.000 0.295 195 T C 0.795 175.478 174.700 -0.028 0.000 0.958 195 T CA 0.571 62.658 62.100 -0.021 0.000 1.157 195 T CB 0.571 69.420 68.868 -0.031 0.000 0.898 195 T HN 0.803 nan 8.240 nan 0.000 0.536 196 N N 2.868 121.543 118.700 -0.042 0.000 2.513 196 N HA 0.174 4.914 4.740 -0.000 0.000 0.268 196 N C -0.865 174.586 175.510 -0.099 0.000 1.180 196 N CA -0.239 52.778 53.050 -0.055 0.000 0.948 196 N CB 0.611 39.061 38.487 -0.062 0.000 1.083 196 N HN 0.275 nan 8.380 nan 0.000 0.455 197 V N 5.082 124.942 119.914 -0.091 0.000 2.311 197 V HA 0.249 4.369 4.120 -0.000 0.000 0.275 197 V C 0.348 176.342 176.094 -0.166 0.000 1.022 197 V CA -0.756 61.467 62.300 -0.129 0.000 0.830 197 V CB 0.877 32.663 31.823 -0.061 0.000 1.012 197 V HN 0.705 nan 8.190 nan 0.000 0.452 198 M N 2.870 122.257 119.600 -0.355 0.000 2.249 198 M HA 0.094 4.574 4.480 -0.000 0.000 0.340 198 M C 0.762 176.985 176.300 -0.128 0.000 1.166 198 M CA 0.669 55.736 55.300 -0.388 0.000 1.115 198 M CB 0.702 32.718 32.600 -0.973 0.000 1.606 198 M HN 0.652 nan 8.290 nan 0.000 0.448 199 S N 1.666 117.369 115.700 0.006 0.000 2.422 199 S HA 0.145 4.614 4.470 -0.000 0.000 0.283 199 S C 1.082 175.843 174.600 0.269 0.000 1.163 199 S CA -0.548 57.732 58.200 0.134 0.000 1.054 199 S CB 0.431 63.697 63.200 0.109 0.000 0.967 199 S HN 0.665 nan 8.310 nan 0.000 0.499 200 S N 4.468 120.402 115.700 0.390 0.000 2.382 200 S HA -0.098 4.372 4.470 -0.000 0.000 0.228 200 S C 1.233 176.007 174.600 0.291 0.000 1.027 200 S CA 1.440 59.916 58.200 0.460 0.000 0.991 200 S CB -0.411 63.119 63.200 0.551 0.000 0.823 200 S HN 0.819 nan 8.310 nan 0.000 0.469 201 D N 1.740 122.326 120.400 0.311 0.000 2.104 201 D HA -0.079 4.561 4.640 -0.000 0.000 0.194 201 D C 1.807 178.346 176.300 0.399 0.000 0.994 201 D CA 1.041 55.294 54.000 0.421 0.000 0.830 201 D CB -0.440 40.561 40.800 0.334 0.000 0.959 201 D HN 0.215 nan 8.370 nan 0.000 0.452 202 N N -0.292 118.579 118.700 0.284 0.000 2.188 202 N HA -0.089 4.651 4.740 -0.000 0.000 0.184 202 N C 1.855 177.529 175.510 0.273 0.000 1.018 202 N CA 0.383 53.590 53.050 0.260 0.000 0.858 202 N CB -0.399 38.194 38.487 0.177 0.000 0.989 202 N HN 0.084 nan 8.380 nan 0.000 0.426 203 V N 0.375 120.436 119.914 0.245 0.000 2.358 203 V HA -0.140 3.980 4.120 -0.000 0.000 0.246 203 V C 2.304 178.493 176.094 0.158 0.000 1.047 203 V CA 1.057 63.496 62.300 0.233 0.000 1.035 203 V CB -0.486 31.513 31.823 0.293 0.000 0.658 203 V HN 0.077 nan 8.190 nan 0.000 0.452 204 V N 0.440 120.387 119.914 0.055 0.000 2.343 204 V HA -0.265 3.854 4.120 -0.000 0.000 0.247 204 V C 2.730 178.851 176.094 0.045 0.000 1.051 204 V CA 1.981 64.180 62.300 -0.168 0.000 1.036 204 V CB -1.180 30.343 31.823 -0.500 0.000 0.654 204 V HN 0.558 nan 8.190 nan 0.000 0.451 205 A N -0.191 122.843 122.820 0.356 0.000 1.908 205 A HA -0.272 4.048 4.320 -0.000 0.000 0.218 205 A C 2.122 179.864 177.584 0.263 0.000 1.181 205 A CA 2.176 54.480 52.037 0.446 0.000 0.627 205 A CB -0.761 18.488 19.000 0.415 0.000 0.818 205 A HN 0.549 nan 8.150 nan 0.000 0.445 206 F N 0.639 120.619 119.950 0.049 0.000 2.126 206 F HA -0.143 4.384 4.527 -0.000 0.000 0.299 206 F C 1.862 177.577 175.800 -0.142 0.000 1.096 206 F CA 1.716 59.664 58.000 -0.085 0.000 1.255 206 F CB -0.322 38.638 39.000 -0.067 0.000 0.997 206 F HN 0.142 nan 8.300 nan 0.000 0.479 207 L N -1.247 119.791 121.223 -0.309 0.000 2.093 207 L HA -0.246 4.093 4.340 -0.000 0.000 0.208 207 L C 2.391 179.099 176.870 -0.271 0.000 1.085 207 L CA 1.425 55.942 54.840 -0.539 0.000 0.755 207 L CB -0.985 40.746 42.059 -0.545 0.000 0.904 207 L HN 0.191 nan 8.230 nan 0.000 0.435 208 Y N -0.192 120.040 120.300 -0.112 0.000 2.181 208 Y HA -0.273 4.277 4.550 -0.000 0.000 0.288 208 Y C 2.709 178.561 175.900 -0.080 0.000 1.146 208 Y CA 0.805 58.882 58.100 -0.038 0.000 1.164 208 Y CB -0.230 38.257 38.460 0.044 0.000 0.982 208 Y HN 0.167 nan 8.280 nan 0.000 0.515 209 A N 0.169 122.999 122.820 0.017 0.000 1.908 209 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 209 A C 2.355 179.840 177.584 -0.163 0.000 1.181 209 A CA 1.908 53.877 52.037 -0.113 0.000 0.627 209 A CB -1.193 17.667 19.000 -0.233 0.000 0.818 209 A HN 0.461 nan 8.150 nan 0.000 0.445 210 A N -0.410 122.247 122.820 -0.271 0.000 1.898 210 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 210 A C 2.174 179.750 177.584 -0.013 0.000 1.181 210 A CA 1.405 53.325 52.037 -0.194 0.000 0.620 210 A CB -0.551 18.253 19.000 -0.327 0.000 0.819 210 A HN 0.472 nan 8.150 nan 0.000 0.442 211 L N -0.197 121.053 121.223 0.045 0.000 2.017 211 L HA -0.175 4.165 4.340 -0.000 0.000 0.208 211 L C 2.369 179.253 176.870 0.023 0.000 1.073 211 L CA 0.812 55.673 54.840 0.034 0.000 0.745 211 L CB -0.541 41.563 42.059 0.076 0.000 0.894 211 L HN 0.298 nan 8.230 nan 0.000 0.432 212 I N 0.185 120.777 120.570 0.037 0.000 2.248 212 I HA -0.287 3.883 4.170 -0.000 0.000 0.248 212 I C 1.534 177.640 176.117 -0.017 0.000 1.107 212 I CA 1.532 62.840 61.300 0.014 0.000 1.373 212 I CB -1.057 36.927 38.000 -0.026 0.000 1.055 212 I HN 0.408 nan 8.210 nan 0.000 0.418 213 N N 0.945 119.629 118.700 -0.028 0.000 2.362 213 N HA 0.092 4.832 4.740 -0.000 0.000 0.204 213 N C 1.228 176.738 175.510 -0.001 0.000 1.166 213 N CA 0.828 53.865 53.050 -0.022 0.000 0.831 213 N CB 0.561 39.031 38.487 -0.029 0.000 1.008 213 N HN 0.497 nan 8.380 nan 0.000 0.472 214 G N 0.970 109.769 108.800 -0.003 0.000 2.137 214 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.237 214 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.237 214 G C -0.292 174.609 174.900 0.001 0.000 1.002 214 G CA -0.182 44.917 45.100 -0.003 0.000 0.702 214 G HN 0.386 nan 8.290 nan 0.000 0.515 215 E N -0.473 119.727 120.200 -0.000 0.000 2.183 215 E HA 0.608 4.958 4.350 -0.000 0.000 0.271 215 E C 0.833 177.282 176.600 -0.251 0.000 0.919 215 E CA -0.740 55.667 56.400 0.011 0.000 0.781 215 E CB 1.070 30.873 29.700 0.172 0.000 1.140 215 E HN 0.568 nan 8.360 nan 0.000 0.402 216 R N 2.138 122.395 120.500 -0.404 0.000 2.494 216 R HA 0.100 4.440 4.340 -0.000 0.000 0.400 216 R C 0.921 176.755 176.300 -0.777 0.000 0.856 216 R CA -0.420 55.184 56.100 -0.828 0.000 1.112 216 R CB -0.461 29.569 30.300 -0.450 0.000 1.697 216 R HN 0.656 nan 8.270 nan 0.000 0.544 217 W N 1.336 122.353 121.300 -0.472 0.000 2.425 217 W HA -0.068 4.592 4.660 -0.000 0.000 0.277 217 W C 0.585 176.956 176.519 -0.247 0.000 1.231 217 W CA 0.504 57.694 57.345 -0.259 0.000 1.248 217 W CB -0.659 28.742 29.460 -0.098 0.000 1.117 217 W HN 0.141 nan 8.180 nan 0.000 0.568 218 F N 1.326 120.579 119.950 -1.161 0.000 2.710 218 F HA 0.337 4.864 4.527 -0.000 0.000 0.298 218 F C 0.669 176.143 175.800 -0.542 0.000 1.137 218 F CA -0.723 56.609 58.000 -1.112 0.000 1.444 218 F CB -1.539 36.540 39.000 -1.534 0.000 1.111 218 F HN -0.352 nan 8.300 nan 0.000 0.580 219 V N 2.058 121.522 119.914 -0.750 0.000 2.427 219 V HA 0.189 4.309 4.120 -0.000 0.000 0.268 219 V C 0.636 176.578 176.094 -0.254 0.000 1.046 219 V CA -0.053 61.992 62.300 -0.424 0.000 0.970 219 V CB 0.503 32.031 31.823 -0.492 0.000 1.001 219 V HN 0.455 nan 8.190 nan 0.000 0.476 220 T N 2.975 117.428 114.554 -0.169 0.000 2.888 220 T HA 0.205 4.555 4.350 -0.000 0.000 0.283 220 T C 0.784 175.422 174.700 -0.103 0.000 1.013 220 T CA -0.455 61.577 62.100 -0.114 0.000 0.938 220 T CB 0.785 69.600 68.868 -0.088 0.000 1.298 220 T HN 0.766 nan 8.240 nan 0.000 0.580 221 N N 0.184 118.837 118.700 -0.077 0.000 2.380 221 N HA 0.224 4.964 4.740 -0.000 0.000 0.255 221 N C -0.999 174.474 175.510 -0.062 0.000 1.158 221 N CA -0.258 52.752 53.050 -0.067 0.000 0.878 221 N CB 0.248 38.704 38.487 -0.051 0.000 1.138 221 N HN 0.428 nan 8.380 nan 0.000 0.509 222 T N -0.495 114.015 114.554 -0.073 0.000 2.893 222 T HA 0.373 4.723 4.350 -0.000 0.000 0.293 222 T C -0.747 173.902 174.700 -0.086 0.000 1.027 222 T CA -0.479 61.579 62.100 -0.070 0.000 0.988 222 T CB 2.083 70.912 68.868 -0.065 0.000 1.043 222 T HN -0.143 nan 8.240 nan 0.000 0.461 223 S N 2.012 117.666 115.700 -0.077 0.000 2.648 223 S HA 0.751 5.221 4.470 -0.000 0.000 0.305 223 S C -0.807 173.745 174.600 -0.080 0.000 1.094 223 S CA -0.871 57.276 58.200 -0.087 0.000 0.983 223 S CB 1.619 64.776 63.200 -0.072 0.000 1.101 223 S HN 0.760 nan 8.310 nan 0.000 0.514 224 M N 1.986 121.532 119.600 -0.090 0.000 2.259 224 M HA 0.431 4.911 4.480 -0.000 0.000 0.304 224 M C -0.864 175.415 176.300 -0.035 0.000 1.019 224 M CA -0.340 54.922 55.300 -0.064 0.000 0.922 224 M CB 1.428 33.978 32.600 -0.083 0.000 1.600 224 M HN 0.592 nan 8.290 nan 0.000 0.433 225 S N 3.244 118.942 115.700 -0.004 0.000 2.573 225 S HA 0.057 4.527 4.470 -0.000 0.000 0.277 225 S C 0.997 175.631 174.600 0.057 0.000 1.346 225 S CA -0.630 57.580 58.200 0.016 0.000 1.034 225 S CB 1.033 64.246 63.200 0.022 0.000 0.879 225 S HN 0.793 nan 8.310 nan 0.000 0.528 226 L N 2.689 123.946 121.223 0.056 0.000 2.013 226 L HA -0.172 4.168 4.340 -0.000 0.000 0.212 226 L C 2.143 179.100 176.870 0.145 0.000 1.073 226 L CA 1.936 56.837 54.840 0.102 0.000 0.753 226 L CB -0.773 41.334 42.059 0.080 0.000 0.890 226 L HN 0.782 nan 8.230 nan 0.000 0.432 227 E N -1.177 119.081 120.200 0.098 0.000 2.077 227 E HA -0.186 4.163 4.350 -0.000 0.000 0.193 227 E C 2.144 178.800 176.600 0.093 0.000 0.989 227 E CA 1.419 57.872 56.400 0.089 0.000 0.800 227 E CB -0.129 29.608 29.700 0.061 0.000 0.746 227 E HN 0.521 nan 8.360 nan 0.000 0.452 228 S N 0.414 116.166 115.700 0.087 0.000 2.359 228 S HA -0.197 4.273 4.470 -0.000 0.000 0.224 228 S C 1.760 176.428 174.600 0.113 0.000 1.035 228 S CA 1.216 59.465 58.200 0.081 0.000 1.018 228 S CB -0.405 62.826 63.200 0.052 0.000 0.876 228 S HN 0.365 nan 8.310 nan 0.000 0.448 229 Y N 3.052 123.374 120.300 0.037 0.000 2.200 229 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 229 Y C 2.057 178.073 175.900 0.193 0.000 1.137 229 Y CA 1.447 59.586 58.100 0.065 0.000 1.163 229 Y CB -0.484 37.960 38.460 -0.027 0.000 0.988 229 Y HN 0.174 nan 8.280 nan 0.000 0.518 230 N N -0.596 118.173 118.700 0.116 0.000 2.223 230 N HA -0.148 4.592 4.740 -0.000 0.000 0.185 230 N C 1.725 177.237 175.510 0.003 0.000 1.016 230 N CA 1.822 54.908 53.050 0.060 0.000 0.863 230 N CB -0.590 37.975 38.487 0.131 0.000 0.983 230 N HN 0.393 nan 8.380 nan 0.000 0.429 231 T N -0.175 114.400 114.554 0.036 0.000 2.737 231 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 231 T C 1.511 176.223 174.700 0.019 0.000 1.038 231 T CA 0.953 63.071 62.100 0.030 0.000 1.144 231 T CB -0.357 68.542 68.868 0.052 0.000 0.866 231 T HN 0.468 nan 8.240 nan 0.000 0.434 232 W N 2.187 123.381 121.300 -0.177 0.000 2.363 232 W HA -0.067 4.593 4.660 -0.000 0.000 0.296 232 W C 2.450 178.832 176.519 -0.228 0.000 1.212 232 W CA 1.046 58.272 57.345 -0.198 0.000 1.260 232 W CB -0.462 28.850 29.460 -0.246 0.000 1.131 232 W HN 0.242 nan 8.180 nan 0.000 0.530 233 A N 1.043 123.717 122.820 -0.243 0.000 1.908 233 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 233 A C 2.008 179.414 177.584 -0.296 0.000 1.181 233 A CA 2.070 53.892 52.037 -0.358 0.000 0.627 233 A CB -0.772 18.139 19.000 -0.149 0.000 0.818 233 A HN 0.215 nan 8.150 nan 0.000 0.445 234 K N -0.056 120.229 120.400 -0.191 0.000 2.160 234 K HA -0.129 4.191 4.320 -0.000 0.000 0.206 234 K C 1.642 178.135 176.600 -0.179 0.000 1.047 234 K CA 1.842 58.048 56.287 -0.135 0.000 0.930 234 K CB -1.120 31.331 32.500 -0.082 0.000 0.720 234 K HN 0.736 nan 8.250 nan 0.000 0.450 235 T N -2.263 112.125 114.554 -0.276 0.000 3.176 235 T HA 0.223 4.573 4.350 -0.000 0.000 0.263 235 T C 0.670 175.152 174.700 -0.363 0.000 1.021 235 T CA -0.421 61.525 62.100 -0.258 0.000 0.905 235 T CB 0.017 68.762 68.868 -0.205 0.000 1.057 235 T HN -0.011 nan 8.240 nan 0.000 0.558 236 N N 0.803 119.206 118.700 -0.494 0.000 2.184 236 N HA 0.142 4.882 4.740 -0.000 0.000 0.234 236 N C -0.489 174.925 175.510 -0.160 0.000 1.282 236 N CA 0.011 52.766 53.050 -0.492 0.000 0.877 236 N CB 1.144 38.849 38.487 -1.304 0.000 1.184 236 N HN 0.272 nan 8.380 nan 0.000 0.510 237 S N 0.464 116.077 115.700 -0.145 0.000 3.783 237 S HA -0.177 4.293 4.470 -0.000 0.000 0.360 237 S C -0.533 173.939 174.600 -0.213 0.000 1.006 237 S CA 0.607 58.725 58.200 -0.136 0.000 1.115 237 S CB -1.722 61.384 63.200 -0.157 0.000 0.893 237 S HN 0.352 nan 8.310 nan 0.000 0.475 238 F N 0.769 120.650 119.950 -0.115 0.000 2.588 238 F HA 0.574 5.101 4.527 -0.000 0.000 0.314 238 F C 0.957 176.774 175.800 0.029 0.000 1.069 238 F CA -0.250 57.760 58.000 0.016 0.000 0.931 238 F CB 1.503 40.578 39.000 0.125 0.000 1.260 238 F HN 0.134 nan 8.300 nan 0.000 0.465 239 T N -1.637 113.078 114.554 0.268 0.000 2.788 239 T HA 0.350 4.700 4.350 -0.000 0.000 0.280 239 T C -0.164 174.695 174.700 0.265 0.000 0.984 239 T CA -0.909 61.311 62.100 0.200 0.000 0.972 239 T CB 0.718 69.689 68.868 0.173 0.000 1.039 239 T HN 0.522 nan 8.240 nan 0.000 0.530 240 E N 0.554 120.874 120.200 0.201 0.000 2.331 240 E HA 0.198 4.548 4.350 -0.000 0.000 0.272 240 E C -0.397 176.366 176.600 0.272 0.000 1.036 240 E CA -0.770 55.766 56.400 0.225 0.000 0.864 240 E CB 0.761 30.551 29.700 0.151 0.000 1.035 240 E HN 0.389 nan 8.360 nan 0.000 0.408 241 L N 3.559 124.984 121.223 0.335 0.000 2.418 241 L HA 0.003 4.343 4.340 -0.000 0.000 0.274 241 L C 0.865 177.865 176.870 0.217 0.000 1.135 241 L CA 0.810 55.813 54.840 0.270 0.000 0.870 241 L CB 0.617 42.789 42.059 0.190 0.000 1.154 241 L HN 0.599 nan 8.230 nan 0.000 0.462 242 S N 3.393 119.220 115.700 0.212 0.000 2.392 242 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 242 S C 0.610 175.301 174.600 0.151 0.000 1.041 242 S CA 1.604 59.902 58.200 0.162 0.000 1.100 242 S CB -0.127 63.158 63.200 0.142 0.000 1.029 242 S HN 0.911 nan 8.310 nan 0.000 0.424 243 S N -1.198 114.614 115.700 0.187 0.000 2.565 243 S HA 0.405 4.875 4.470 -0.000 0.000 0.274 243 S C 0.327 175.079 174.600 0.254 0.000 1.144 243 S CA -0.132 58.167 58.200 0.164 0.000 0.849 243 S CB 1.351 64.616 63.200 0.108 0.000 1.103 243 S HN 0.330 nan 8.310 nan 0.000 0.455 244 T N -1.826 112.854 114.554 0.209 0.000 2.942 244 T HA -0.015 4.335 4.350 -0.000 0.000 0.265 244 T C 1.224 176.090 174.700 0.277 0.000 1.062 244 T CA 1.571 63.834 62.100 0.272 0.000 1.139 244 T CB -0.760 68.186 68.868 0.131 0.000 0.883 244 T HN 0.612 nan 8.240 nan 0.000 0.468 245 D N 2.310 122.799 120.400 0.148 0.000 2.239 245 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 245 D C 2.117 178.448 176.300 0.051 0.000 0.993 245 D CA 1.216 55.267 54.000 0.085 0.000 0.874 245 D CB -0.607 40.221 40.800 0.047 0.000 0.922 245 D HN 0.579 nan 8.370 nan 0.000 0.464 246 A N -1.195 121.643 122.820 0.031 0.000 2.172 246 A HA -0.050 4.270 4.320 -0.000 0.000 0.216 246 A C 1.252 178.608 177.584 -0.379 0.000 1.154 246 A CA 0.536 52.459 52.037 -0.191 0.000 0.701 246 A CB -0.573 18.243 19.000 -0.307 0.000 0.789 246 A HN 0.274 nan 8.150 nan 0.000 0.465 247 F N -0.463 119.492 119.950 0.007 0.000 2.654 247 F HA 0.083 4.610 4.527 -0.000 0.000 0.303 247 F C 2.182 177.908 175.800 -0.122 0.000 1.099 247 F CA 0.299 58.275 58.000 -0.041 0.000 1.270 247 F CB -0.094 38.956 39.000 0.085 0.000 1.024 247 F HN 0.246 nan 8.300 nan 0.000 0.548 248 S N 0.546 116.275 115.700 0.048 0.000 2.368 248 S HA -0.380 4.090 4.470 -0.000 0.000 0.226 248 S C 2.111 176.665 174.600 -0.076 0.000 1.044 248 S CA 1.730 59.927 58.200 -0.006 0.000 1.062 248 S CB -0.647 62.544 63.200 -0.016 0.000 0.931 248 S HN 0.547 nan 8.310 nan 0.000 0.440 249 M N 1.051 120.586 119.600 -0.107 0.000 2.086 249 M HA -0.022 4.458 4.480 -0.000 0.000 0.261 249 M C 2.200 178.375 176.300 -0.208 0.000 1.067 249 M CA 1.653 56.856 55.300 -0.161 0.000 1.116 249 M CB -0.345 32.157 32.600 -0.163 0.000 1.348 249 M HN 0.377 nan 8.290 nan 0.000 0.407 250 L N -0.173 120.900 121.223 -0.250 0.000 2.046 250 L HA -0.169 4.171 4.340 -0.000 0.000 0.208 250 L C 2.741 179.267 176.870 -0.573 0.000 1.077 250 L CA 1.250 55.816 54.840 -0.456 0.000 0.747 250 L CB -1.006 40.578 42.059 -0.792 0.000 0.896 250 L HN 0.402 nan 8.230 nan 0.000 0.432 251 A N -0.023 122.525 122.820 -0.454 0.000 1.902 251 A HA -0.160 4.160 4.320 -0.000 0.000 0.217 251 A C 2.524 180.075 177.584 -0.055 0.000 1.181 251 A CA 1.737 53.701 52.037 -0.123 0.000 0.623 251 A CB -0.675 18.350 19.000 0.040 0.000 0.818 251 A HN 0.407 nan 8.150 nan 0.000 0.443 252 A N -0.136 122.631 122.820 -0.088 0.000 1.873 252 A HA -0.125 4.195 4.320 -0.000 0.000 0.215 252 A C 2.082 179.624 177.584 -0.069 0.000 1.186 252 A CA 1.693 53.688 52.037 -0.070 0.000 0.616 252 A CB -0.339 18.609 19.000 -0.087 0.000 0.823 252 A HN 0.375 nan 8.150 nan 0.000 0.442 253 K N -0.220 120.121 120.400 -0.099 0.000 2.097 253 K HA -0.112 4.208 4.320 -0.000 0.000 0.206 253 K C 2.040 178.647 176.600 0.011 0.000 1.049 253 K CA 1.912 58.165 56.287 -0.057 0.000 0.933 253 K CB -0.928 31.546 32.500 -0.043 0.000 0.717 253 K HN 0.718 nan 8.250 nan 0.000 0.442 254 T N -3.206 111.364 114.554 0.027 0.000 3.044 254 T HA 0.194 4.544 4.350 -0.000 0.000 0.250 254 T C 1.398 176.127 174.700 0.049 0.000 1.081 254 T CA 0.788 62.930 62.100 0.070 0.000 1.040 254 T CB 0.250 69.219 68.868 0.169 0.000 0.962 254 T HN 0.330 nan 8.240 nan 0.000 0.506 255 G N 1.278 110.099 108.800 0.034 0.000 2.155 255 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.257 255 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.257 255 G C -0.130 174.789 174.900 0.032 0.000 0.983 255 G CA 0.081 45.193 45.100 0.019 0.000 0.676 255 G HN 0.629 nan 8.290 nan 0.000 0.528 256 Q N 0.994 120.850 119.800 0.092 0.000 2.368 256 Q HA 0.529 4.869 4.340 -0.000 0.000 0.263 256 Q C 0.604 176.692 176.000 0.147 0.000 1.009 256 Q CA 0.260 56.112 55.803 0.082 0.000 0.818 256 Q CB 1.535 30.306 28.738 0.056 0.000 1.239 256 Q HN 0.722 nan 8.270 nan 0.000 0.464 257 S N 0.279 116.011 115.700 0.053 0.000 2.584 257 S HA 0.169 4.639 4.470 -0.000 0.000 0.270 257 S C 1.423 176.027 174.600 0.007 0.000 1.346 257 S CA -0.636 57.597 58.200 0.055 0.000 1.018 257 S CB 0.829 64.032 63.200 0.005 0.000 0.899 257 S HN 0.349 nan 8.310 nan 0.000 0.542 258 V N 2.055 121.976 119.914 0.011 0.000 2.282 258 V HA -0.193 3.927 4.120 -0.000 0.000 0.249 258 V C 2.575 178.525 176.094 -0.240 0.000 1.057 258 V CA 2.459 64.662 62.300 -0.161 0.000 1.032 258 V CB -1.376 30.346 31.823 -0.168 0.000 0.645 258 V HN 0.916 nan 8.190 nan 0.000 0.447 259 E N -0.303 119.804 120.200 -0.155 0.000 2.267 259 E HA -0.228 4.122 4.350 -0.000 0.000 0.197 259 E C 2.040 178.533 176.600 -0.178 0.000 0.998 259 E CA 0.938 57.242 56.400 -0.159 0.000 0.830 259 E CB -0.260 29.387 29.700 -0.089 0.000 0.751 259 E HN 0.429 nan 8.360 nan 0.000 0.491 260 K N 0.253 120.551 120.400 -0.169 0.000 2.062 260 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 260 K C 1.612 178.075 176.600 -0.229 0.000 1.051 260 K CA 0.893 57.078 56.287 -0.169 0.000 0.941 260 K CB -0.074 32.344 32.500 -0.137 0.000 0.719 260 K HN 0.117 nan 8.250 nan 0.000 0.440 261 L N 0.278 121.314 121.223 -0.312 0.000 2.217 261 L HA -0.058 4.282 4.340 -0.000 0.000 0.211 261 L C 2.072 178.697 176.870 -0.409 0.000 1.107 261 L CA 0.556 55.171 54.840 -0.375 0.000 0.783 261 L CB -0.376 41.350 42.059 -0.555 0.000 0.919 261 L HN 0.131 nan 8.230 nan 0.000 0.442 262 L N -0.025 120.926 121.223 -0.453 0.000 2.017 262 L HA -0.250 4.090 4.340 -0.000 0.000 0.208 262 L C 2.219 178.857 176.870 -0.387 0.000 1.073 262 L CA 1.682 56.172 54.840 -0.584 0.000 0.745 262 L CB -0.559 41.138 42.059 -0.604 0.000 0.894 262 L HN 0.290 nan 8.230 nan 0.000 0.432 263 D N -0.504 119.725 120.400 -0.285 0.000 2.144 263 D HA -0.170 4.470 4.640 -0.000 0.000 0.199 263 D C 2.194 178.343 176.300 -0.252 0.000 0.984 263 D CA 1.348 55.203 54.000 -0.242 0.000 0.834 263 D CB 0.212 40.906 40.800 -0.177 0.000 0.955 263 D HN 0.100 nan 8.370 nan 0.000 0.465 264 S N -0.517 115.038 115.700 -0.242 0.000 2.368 264 S HA -0.124 4.346 4.470 -0.000 0.000 0.225 264 S C 2.049 176.494 174.600 -0.259 0.000 1.030 264 S CA 0.736 58.805 58.200 -0.218 0.000 0.999 264 S CB -0.286 62.815 63.200 -0.166 0.000 0.844 264 S HN 0.340 nan 8.310 nan 0.000 0.459 265 I N 1.139 121.525 120.570 -0.308 0.000 2.127 265 I HA -0.193 3.977 4.170 -0.000 0.000 0.241 265 I C 2.213 178.131 176.117 -0.331 0.000 1.075 265 I CA 1.068 62.196 61.300 -0.287 0.000 1.334 265 I CB -0.558 37.245 38.000 -0.329 0.000 1.040 265 I HN 0.151 nan 8.210 nan 0.000 0.405 266 V N 0.843 120.427 119.914 -0.550 0.000 2.332 266 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 266 V C 2.557 178.497 176.094 -0.256 0.000 1.055 266 V CA 1.953 63.816 62.300 -0.727 0.000 1.038 266 V CB -0.795 30.455 31.823 -0.954 0.000 0.651 266 V HN 0.389 nan 8.190 nan 0.000 0.450 267 R N -0.514 119.874 120.500 -0.186 0.000 2.075 267 R HA -0.036 4.304 4.340 -0.000 0.000 0.232 267 R C 2.314 178.633 176.300 0.031 0.000 1.126 267 R CA 1.270 57.335 56.100 -0.058 0.000 0.963 267 R CB -0.411 29.851 30.300 -0.063 0.000 0.858 267 R HN 0.406 nan 8.270 nan 0.000 0.435 268 L N 0.856 122.075 121.223 -0.006 0.000 2.093 268 L HA -0.168 4.172 4.340 -0.000 0.000 0.208 268 L C 2.169 179.232 176.870 0.322 0.000 1.085 268 L CA 1.093 55.989 54.840 0.094 0.000 0.755 268 L CB -0.496 41.488 42.059 -0.126 0.000 0.904 268 L HN 0.221 nan 8.230 nan 0.000 0.435 269 N N 0.561 119.412 118.700 0.252 0.000 2.272 269 N HA -0.256 4.484 4.740 -0.000 0.000 0.185 269 N C 1.746 177.442 175.510 0.310 0.000 1.014 269 N CA 1.339 54.600 53.050 0.353 0.000 0.870 269 N CB -0.006 38.741 38.487 0.434 0.000 0.975 269 N HN 0.182 nan 8.380 nan 0.000 0.433 270 K N -1.343 119.208 120.400 0.251 0.000 2.167 270 K HA 0.124 4.444 4.320 -0.000 0.000 0.203 270 K C 0.051 176.781 176.600 0.217 0.000 1.052 270 K CA 0.811 57.223 56.287 0.209 0.000 0.956 270 K CB 0.066 32.662 32.500 0.160 0.000 0.735 270 K HN 0.254 nan 8.250 nan 0.000 0.451 271 G N -1.257 107.721 108.800 0.295 0.000 2.376 271 G HA2 0.100 4.060 3.960 -0.000 0.000 0.302 271 G HA3 0.100 4.060 3.960 -0.000 0.000 0.302 271 G C -0.544 174.678 174.900 0.536 0.000 1.586 271 G CA -0.864 44.443 45.100 0.344 0.000 0.907 271 G HN 0.085 nan 8.290 nan 0.000 0.655 272 F N 1.002 121.065 119.950 0.188 0.000 2.776 272 F HA 0.287 4.814 4.527 -0.000 0.000 0.300 272 F C 2.131 178.002 175.800 0.117 0.000 1.116 272 F CA 0.437 58.598 58.000 0.269 0.000 1.375 272 F CB 0.815 39.975 39.000 0.267 0.000 1.109 272 F HN 1.075 nan 8.300 nan 0.000 0.585 273 G N 1.070 110.021 108.800 0.251 0.000 2.305 273 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.287 273 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.287 273 G C 1.118 176.034 174.900 0.028 0.000 1.036 273 G CA 0.221 45.384 45.100 0.105 0.000 0.887 273 G HN 0.942 nan 8.290 nan 0.000 0.505 274 G N -1.710 107.129 108.800 0.065 0.000 2.234 274 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.260 274 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.260 274 G C 0.693 175.567 174.900 -0.043 0.000 0.987 274 G CA 1.150 46.256 45.100 0.009 0.000 0.625 274 G HN 0.990 nan 8.290 nan 0.000 0.532 275 R N 0.591 121.002 120.500 -0.149 0.000 2.553 275 R HA 0.635 4.975 4.340 -0.000 0.000 0.263 275 R C 0.597 176.926 176.300 0.049 0.000 1.066 275 R CA 0.357 56.245 56.100 -0.354 0.000 1.135 275 R CB 0.803 30.366 30.300 -1.229 0.000 1.148 275 R HN 0.430 nan 8.270 nan 0.000 0.558 276 T N -2.185 112.442 114.554 0.122 0.000 2.930 276 T HA 0.654 5.004 4.350 -0.000 0.000 0.290 276 T C -0.064 175.048 174.700 0.686 0.000 1.052 276 T CA -0.830 61.555 62.100 0.476 0.000 1.017 276 T CB 1.210 70.254 68.868 0.294 0.000 1.137 276 T HN 0.379 nan 8.240 nan 0.000 0.511 277 I N 2.175 123.161 120.570 0.693 0.000 2.468 277 I HA 0.315 4.485 4.170 -0.000 0.000 0.285 277 I C 0.088 176.489 176.117 0.473 0.000 1.039 277 I CA -1.021 60.589 61.300 0.517 0.000 1.074 277 I CB 1.508 39.678 38.000 0.283 0.000 1.228 277 I HN 0.773 nan 8.210 nan 0.000 0.436 278 L N 5.218 126.632 121.223 0.319 0.000 3.839 278 L HA -0.357 3.983 4.340 -0.000 0.000 0.416 278 L C 1.026 178.150 176.870 0.423 0.000 1.195 278 L CA 0.630 55.665 54.840 0.324 0.000 0.946 278 L CB -1.654 40.589 42.059 0.306 0.000 1.891 278 L HN 0.989 nan 8.230 nan 0.000 0.963 279 S N -4.052 111.842 115.700 0.324 0.000 2.769 279 S HA -0.238 4.232 4.470 -0.000 0.000 0.264 279 S C 0.332 175.027 174.600 0.158 0.000 1.288 279 S CA 1.578 59.888 58.200 0.184 0.000 1.378 279 S CB -0.967 62.259 63.200 0.043 0.000 1.702 279 S HN 0.522 nan 8.310 nan 0.000 0.656 280 Y N 0.664 121.128 120.300 0.273 0.000 2.301 280 Y HA 0.524 5.074 4.550 -0.000 0.000 0.328 280 Y C 1.659 177.683 175.900 0.206 0.000 1.242 280 Y CA 0.402 58.632 58.100 0.217 0.000 1.323 280 Y CB 0.492 39.103 38.460 0.253 0.000 1.266 280 Y HN 0.112 nan 8.280 nan 0.000 0.527 281 G N -0.180 108.691 108.800 0.118 0.000 3.277 281 G HA2 0.303 4.263 3.960 -0.000 0.000 0.243 281 G HA3 0.303 4.263 3.960 -0.000 0.000 0.243 281 G C -0.419 173.944 174.900 -0.895 0.000 1.107 281 G CA 0.300 45.281 45.100 -0.200 0.000 0.771 281 G HN 0.549 nan 8.290 nan 0.000 0.544 282 S N -0.804 114.529 115.700 -0.612 0.000 2.607 282 S HA 0.644 5.114 4.470 -0.000 0.000 0.273 282 S C -0.600 173.991 174.600 -0.015 0.000 1.148 282 S CA -0.876 56.963 58.200 -0.601 0.000 0.833 282 S CB 1.388 64.440 63.200 -0.246 0.000 1.130 282 S HN 0.022 nan 8.310 nan 0.000 0.470 283 L N 0.815 122.157 121.223 0.199 0.000 2.483 283 L HA 0.339 4.679 4.340 -0.000 0.000 0.276 283 L C 0.178 176.943 176.870 -0.176 0.000 1.213 283 L CA -0.457 54.496 54.840 0.187 0.000 0.843 283 L CB 0.385 42.633 42.059 0.315 0.000 1.107 283 L HN 0.864 nan 8.230 nan 0.000 0.487 284 C N 3.180 122.100 119.300 -0.634 0.000 2.369 284 C HA 0.396 4.856 4.460 -0.000 0.000 0.322 284 C C 0.375 175.127 174.990 -0.396 0.000 1.258 284 C CA -0.674 57.900 59.018 -0.740 0.000 1.487 284 C CB 0.500 27.363 27.740 -1.460 0.000 2.165 284 C HN 0.922 nan 8.230 nan 0.000 0.483 285 D N 3.287 123.580 120.400 -0.179 0.000 2.670 285 D HA 0.082 4.722 4.640 -0.000 0.000 0.255 285 D C 0.786 177.058 176.300 -0.047 0.000 1.286 285 D CA 0.008 53.986 54.000 -0.037 0.000 0.830 285 D CB 0.003 40.797 40.800 -0.010 0.000 1.065 285 D HN 0.668 nan 8.370 nan 0.000 0.486 286 E N -0.185 119.943 120.200 -0.121 0.000 2.371 286 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 286 E C -0.195 176.190 176.600 -0.358 0.000 1.012 286 E CA 0.308 56.535 56.400 -0.289 0.000 0.860 286 E CB 0.248 29.652 29.700 -0.494 0.000 0.811 286 E HN 0.340 nan 8.360 nan 0.000 0.502 287 F N 1.109 121.054 119.950 -0.008 0.000 2.436 287 F HA 0.193 4.720 4.527 -0.000 0.000 0.340 287 F C 1.012 176.859 175.800 0.077 0.000 1.113 287 F CA -1.012 57.014 58.000 0.045 0.000 1.022 287 F CB 1.252 40.306 39.000 0.090 0.000 1.128 287 F HN -0.309 nan 8.300 nan 0.000 0.466 288 T N -0.130 114.562 114.554 0.230 0.000 2.874 288 T HA 0.321 4.671 4.350 -0.000 0.000 0.281 288 T C -2.140 172.664 174.700 0.172 0.000 0.994 288 T CA -1.980 60.220 62.100 0.167 0.000 1.015 288 T CB 1.723 70.647 68.868 0.094 0.000 1.028 288 T HN 0.251 nan 8.240 nan 0.000 0.523 289 P HA -0.064 nan 4.420 nan 0.000 0.215 289 P C 1.667 178.986 177.300 0.031 0.000 1.153 289 P CA 1.185 64.320 63.100 0.058 0.000 0.853 289 P CB -0.227 31.352 31.700 -0.202 0.000 0.788 290 T N -0.587 113.973 114.554 0.011 0.000 2.684 290 T HA -0.210 4.140 4.350 -0.000 0.000 0.267 290 T C 1.727 176.462 174.700 0.058 0.000 1.036 290 T CA 1.526 63.637 62.100 0.019 0.000 1.148 290 T CB -0.744 68.131 68.868 0.012 0.000 0.863 290 T HN 0.291 nan 8.240 nan 0.000 0.436 291 E N 0.177 120.430 120.200 0.090 0.000 2.058 291 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 291 E C 2.197 178.878 176.600 0.134 0.000 0.997 291 E CA 1.222 57.698 56.400 0.127 0.000 0.801 291 E CB -0.096 29.715 29.700 0.184 0.000 0.746 291 E HN 0.241 nan 8.360 nan 0.000 0.450 292 V N 0.923 120.920 119.914 0.139 0.000 2.515 292 V HA -0.232 3.888 4.120 -0.000 0.000 0.250 292 V C 2.200 178.321 176.094 0.045 0.000 1.058 292 V CA 1.380 63.726 62.300 0.076 0.000 1.064 292 V CB -0.322 31.557 31.823 0.093 0.000 0.675 292 V HN 0.328 nan 8.190 nan 0.000 0.461 293 I N -0.458 120.158 120.570 0.077 0.000 2.286 293 I HA -0.159 4.011 4.170 -0.000 0.000 0.245 293 I C 2.689 178.866 176.117 0.099 0.000 1.104 293 I CA 1.295 62.666 61.300 0.118 0.000 1.397 293 I CB -0.342 37.716 38.000 0.097 0.000 1.072 293 I HN 0.176 nan 8.210 nan 0.000 0.417 294 R N 0.293 120.834 120.500 0.068 0.000 2.148 294 R HA -0.203 4.137 4.340 -0.000 0.000 0.227 294 R C 2.163 178.482 176.300 0.032 0.000 1.103 294 R CA 1.132 57.265 56.100 0.056 0.000 0.983 294 R CB -0.233 30.098 30.300 0.050 0.000 0.874 294 R HN 0.474 nan 8.270 nan 0.000 0.451 295 Q N -0.317 119.491 119.800 0.013 0.000 2.354 295 Q HA 0.018 4.357 4.340 -0.000 0.000 0.203 295 Q C 1.546 177.481 176.000 -0.108 0.000 0.933 295 Q CA 0.569 56.361 55.803 -0.018 0.000 0.901 295 Q CB 0.486 29.232 28.738 0.013 0.000 1.007 295 Q HN 0.147 nan 8.270 nan 0.000 0.495 296 M N -1.058 118.418 119.600 -0.206 0.000 2.516 296 M HA 0.098 4.578 4.480 -0.000 0.000 0.259 296 M C 0.201 176.039 176.300 -0.769 0.000 1.146 296 M CA 0.880 55.866 55.300 -0.523 0.000 1.122 296 M CB 0.280 32.461 32.600 -0.699 0.000 1.341 296 M HN 0.239 nan 8.290 nan 0.000 0.478 297 Y N -0.740 119.557 120.300 -0.005 0.000 2.666 297 Y HA 0.392 4.942 4.550 -0.000 0.000 0.260 297 Y C 1.412 177.310 175.900 -0.003 0.000 1.089 297 Y CA -0.166 57.929 58.100 -0.008 0.000 1.246 297 Y CB 0.124 38.573 38.460 -0.018 0.000 1.353 297 Y HN 0.342 nan 8.280 nan 0.000 0.558 298 G N 1.945 110.804 108.800 0.098 0.000 2.416 298 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.301 298 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.301 298 G C 0.169 175.113 174.900 0.074 0.000 0.985 298 G CA 0.556 45.698 45.100 0.069 0.000 0.934 298 G HN 0.167 nan 8.290 nan 0.000 0.513 299 V N 1.130 121.099 119.914 0.091 0.000 3.096 299 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 299 V C 1.349 177.464 176.094 0.035 0.000 1.088 299 V CA -0.248 62.086 62.300 0.057 0.000 1.129 299 V CB 0.637 32.488 31.823 0.047 0.000 1.014 299 V HN 1.115 nan 8.190 nan 0.000 0.486 300 N N 0.000 118.712 118.700 0.020 0.000 1.763 300 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 300 N CA 0.000 53.059 53.050 0.014 0.000 0.885 300 N CB 0.000 38.492 38.487 0.008 0.000 1.341 300 N HN 0.000 nan 8.380 nan 0.000 0.667