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 1zl5_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFHPPTSL KNGDSSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFETN SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HELIHSLHGL YGAKGITTKY TITXXXXXXX XXXXGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTQFDLAT KFQVKCRQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIRF C 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.002 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.711 31.700 0.019 0.000 0.726 2 K N 0.885 121.274 120.400 -0.019 0.000 2.172 2 K HA 0.506 4.826 4.320 -0.000 0.000 0.276 2 K C 0.070 176.637 176.600 -0.054 0.000 1.013 2 K CA -0.572 55.693 56.287 -0.037 0.000 0.913 2 K CB 0.974 33.445 32.500 -0.049 0.000 1.055 2 K HN 0.383 nan 8.250 nan 0.000 0.461 3 I N 3.084 123.615 120.570 -0.065 0.000 2.336 3 I HA 0.156 4.326 4.170 -0.000 0.000 0.292 3 I C 0.116 176.114 176.117 -0.198 0.000 0.991 3 I CA -0.775 60.463 61.300 -0.103 0.000 1.227 3 I CB 0.824 38.799 38.000 -0.043 0.000 1.366 3 I HN 0.299 nan 8.210 nan 0.000 0.466 4 N N 4.389 122.908 118.700 -0.301 0.000 2.472 4 N HA 0.216 4.955 4.740 -0.000 0.000 0.277 4 N C -0.464 174.601 175.510 -0.740 0.000 1.081 4 N CA -0.108 52.614 53.050 -0.546 0.000 0.973 4 N CB 1.354 39.440 38.487 -0.669 0.000 1.105 4 N HN 0.392 nan 8.380 nan 0.000 0.470 5 S N 2.466 117.752 115.700 -0.691 0.000 2.448 5 S HA 0.506 4.976 4.470 -0.000 0.000 0.320 5 S C -0.505 173.751 174.600 -0.572 0.000 1.071 5 S CA -0.556 57.334 58.200 -0.515 0.000 1.113 5 S CB 0.035 63.076 63.200 -0.264 0.000 0.972 5 S HN 0.285 nan 8.310 nan 0.000 0.465 6 F N 1.725 121.602 119.950 -0.121 0.000 2.557 6 F HA 0.527 5.053 4.527 -0.000 0.000 0.336 6 F C 0.838 176.537 175.800 -0.168 0.000 1.058 6 F CA -1.191 56.735 58.000 -0.124 0.000 0.988 6 F CB 0.990 39.909 39.000 -0.135 0.000 1.275 6 F HN 0.312 nan 8.300 nan 0.000 0.488 7 N N -0.120 118.646 118.700 0.109 0.000 2.370 7 N HA 0.097 4.837 4.740 -0.000 0.000 0.303 7 N C 0.264 175.767 175.510 -0.011 0.000 1.103 7 N CA -0.507 52.568 53.050 0.042 0.000 0.848 7 N CB 1.474 40.008 38.487 0.079 0.000 1.235 7 N HN 0.668 nan 8.380 nan 0.000 0.496 8 Y N 2.617 122.850 120.300 -0.111 0.000 2.274 8 Y HA -0.204 4.345 4.550 -0.000 0.000 0.290 8 Y C 1.764 177.789 175.900 0.208 0.000 1.145 8 Y CA 1.942 60.010 58.100 -0.053 0.000 1.203 8 Y CB 0.072 38.539 38.460 0.012 0.000 0.984 8 Y HN 0.625 nan 8.280 nan 0.000 0.533 9 N N -0.998 117.787 118.700 0.142 0.000 2.467 9 N HA -0.065 4.675 4.740 -0.000 0.000 0.184 9 N C -0.408 175.141 175.510 0.065 0.000 1.106 9 N CA 0.577 53.682 53.050 0.093 0.000 0.892 9 N CB -0.705 37.857 38.487 0.124 0.000 0.969 9 N HN 0.077 nan 8.380 nan 0.000 0.454 10 D N 2.718 123.181 120.400 0.105 0.000 2.571 10 D HA 0.011 4.651 4.640 -0.000 0.000 0.231 10 D C -2.046 174.273 176.300 0.031 0.000 1.133 10 D CA -0.569 53.494 54.000 0.105 0.000 0.862 10 D CB 0.409 41.325 40.800 0.195 0.000 1.179 10 D HN 0.304 nan 8.370 nan 0.000 0.474 11 P HA -0.009 nan 4.420 nan 0.000 0.271 11 P C -0.282 176.954 177.300 -0.107 0.000 1.218 11 P CA -0.434 62.642 63.100 -0.039 0.000 0.780 11 P CB 0.650 32.344 31.700 -0.009 0.000 0.901 12 V N 3.793 123.615 119.914 -0.152 0.000 2.458 12 V HA -0.096 4.024 4.120 -0.000 0.000 0.287 12 V C 1.562 177.588 176.094 -0.114 0.000 1.009 12 V CA 0.679 62.843 62.300 -0.226 0.000 1.091 12 V CB -0.803 30.866 31.823 -0.257 0.000 0.960 12 V HN 0.693 nan 8.190 nan 0.000 0.476 13 N N 2.065 120.700 118.700 -0.108 0.000 2.203 13 N HA 0.075 4.815 4.740 -0.000 0.000 0.207 13 N C 0.186 175.672 175.510 -0.040 0.000 1.130 13 N CA -0.150 52.867 53.050 -0.056 0.000 0.861 13 N CB 0.179 38.644 38.487 -0.037 0.000 1.005 13 N HN 0.590 nan 8.380 nan 0.000 0.507 14 D N -0.438 119.956 120.400 -0.010 0.000 3.012 14 D HA -0.208 4.432 4.640 -0.000 0.000 0.222 14 D C 0.631 176.977 176.300 0.076 0.000 1.167 14 D CA 0.784 54.828 54.000 0.073 0.000 0.854 14 D CB -0.721 40.002 40.800 -0.129 0.000 1.107 14 D HN 0.630 nan 8.370 nan 0.000 0.421 15 R N -1.426 119.125 120.500 0.085 0.000 3.901 15 R HA 0.112 4.452 4.340 -0.000 0.000 0.145 15 R C 2.063 178.483 176.300 0.201 0.000 1.166 15 R CA 0.754 56.927 56.100 0.123 0.000 1.031 15 R CB -0.454 29.875 30.300 0.049 0.000 1.380 15 R HN 0.167 nan 8.270 nan 0.000 0.464 16 T N -0.860 113.733 114.554 0.065 0.000 3.044 16 T HA 0.408 4.758 4.350 -0.000 0.000 0.250 16 T C 0.817 175.378 174.700 -0.231 0.000 1.081 16 T CA 0.184 62.236 62.100 -0.080 0.000 1.040 16 T CB 0.231 69.087 68.868 -0.019 0.000 0.962 16 T HN -0.011 nan 8.240 nan 0.000 0.506 17 I N 2.503 122.972 120.570 -0.168 0.000 2.468 17 I HA 0.552 4.722 4.170 -0.000 0.000 0.285 17 I C -1.281 174.658 176.117 -0.296 0.000 1.039 17 I CA -1.243 59.819 61.300 -0.398 0.000 1.074 17 I CB 1.797 39.466 38.000 -0.551 0.000 1.228 17 I HN 0.145 nan 8.210 nan 0.000 0.436 18 L N 3.744 124.763 121.223 -0.340 0.000 2.963 18 L HA 0.576 4.916 4.340 -0.000 0.000 0.273 18 L C -1.655 174.882 176.870 -0.556 0.000 1.078 18 L CA -1.070 53.512 54.840 -0.430 0.000 0.970 18 L CB 0.452 42.447 42.059 -0.107 0.000 1.564 18 L HN 0.181 nan 8.230 nan 0.000 0.381 19 Y N 0.946 121.158 120.300 -0.147 0.000 2.320 19 Y HA 0.796 5.346 4.550 -0.000 0.000 0.334 19 Y C 0.009 175.920 175.900 0.019 0.000 1.055 19 Y CA -0.428 57.632 58.100 -0.065 0.000 1.143 19 Y CB 1.167 39.561 38.460 -0.109 0.000 1.193 19 Y HN 0.335 nan 8.280 nan 0.000 0.477 20 I N 3.412 124.124 120.570 0.238 0.000 2.569 20 I HA 0.379 4.549 4.170 -0.000 0.000 0.296 20 I C -0.529 175.620 176.117 0.053 0.000 1.028 20 I CA -1.185 60.191 61.300 0.126 0.000 1.082 20 I CB 2.298 40.274 38.000 -0.040 0.000 1.264 20 I HN 0.449 nan 8.210 nan 0.000 0.429 21 K N 7.301 127.564 120.400 -0.228 0.000 2.527 21 K HA 0.474 4.794 4.320 -0.000 0.000 0.240 21 K C -2.718 173.749 176.600 -0.221 0.000 0.989 21 K CA -1.530 54.449 56.287 -0.512 0.000 0.985 21 K CB 1.331 33.065 32.500 -1.278 0.000 1.221 21 K HN 0.164 nan 8.250 nan 0.000 0.458 22 P HA 0.003 nan 4.420 nan 0.000 0.269 22 P C -0.137 177.139 177.300 -0.040 0.000 1.217 22 P CA -0.157 62.940 63.100 -0.006 0.000 0.783 22 P CB 0.601 32.344 31.700 0.072 0.000 0.898 23 G N 0.208 108.992 108.800 -0.025 0.000 2.398 23 G HA2 0.379 4.339 3.960 -0.000 0.000 0.246 23 G HA3 0.379 4.339 3.960 -0.000 0.000 0.246 23 G C 0.877 175.775 174.900 -0.002 0.000 1.289 23 G CA 0.223 45.308 45.100 -0.026 0.000 0.869 23 G HN 0.854 nan 8.290 nan 0.000 0.543 24 G N -0.187 108.608 108.800 -0.009 0.000 2.176 24 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.232 24 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.232 24 G C 0.351 175.262 174.900 0.018 0.000 0.986 24 G CA 0.302 45.410 45.100 0.012 0.000 0.643 24 G HN 1.008 nan 8.290 nan 0.000 0.522 25 C N 0.014 119.312 119.300 -0.003 0.000 2.493 25 C HA 0.672 5.132 4.460 -0.000 0.000 0.326 25 C C 1.227 176.161 174.990 -0.094 0.000 1.200 25 C CA -0.456 58.567 59.018 0.008 0.000 1.739 25 C CB 1.761 29.568 27.740 0.112 0.000 2.300 25 C HN 0.487 nan 8.230 nan 0.000 0.500 26 Q N 0.542 120.287 119.800 -0.091 0.000 2.392 26 Q HA 0.115 4.455 4.340 -0.000 0.000 0.203 26 Q C 0.561 176.423 176.000 -0.229 0.000 0.917 26 Q CA 0.617 56.340 55.803 -0.134 0.000 0.939 26 Q CB 0.148 28.842 28.738 -0.073 0.000 1.063 26 Q HN 0.897 nan 8.270 nan 0.000 0.516 27 E N -1.397 118.585 120.200 -0.362 0.000 2.456 27 E HA 0.415 4.765 4.350 -0.000 0.000 0.276 27 E C -1.202 174.886 176.600 -0.853 0.000 0.981 27 E CA -0.963 55.139 56.400 -0.497 0.000 0.814 27 E CB 0.753 30.230 29.700 -0.372 0.000 1.382 27 E HN -0.116 nan 8.360 nan 0.000 0.459 28 F N 0.626 120.263 119.950 -0.522 0.000 2.394 28 F HA 0.393 4.919 4.527 -0.000 0.000 0.340 28 F C -0.541 174.982 175.800 -0.461 0.000 1.105 28 F CA -0.254 57.497 58.000 -0.415 0.000 1.124 28 F CB 0.763 39.623 39.000 -0.233 0.000 1.145 28 F HN 0.329 nan 8.300 nan 0.000 0.505 29 Y N 0.887 121.343 120.300 0.261 0.000 2.485 29 Y HA 0.347 4.897 4.550 -0.000 0.000 0.345 29 Y C -0.033 176.045 175.900 0.297 0.000 0.998 29 Y CA -1.624 56.630 58.100 0.257 0.000 1.059 29 Y CB 1.313 39.874 38.460 0.168 0.000 1.234 29 Y HN 0.389 nan 8.280 nan 0.000 0.461 30 K N 1.753 122.421 120.400 0.446 0.000 2.383 30 K HA 0.370 4.690 4.320 -0.000 0.000 0.286 30 K C -0.839 175.743 176.600 -0.030 0.000 1.051 30 K CA 0.218 56.516 56.287 0.018 0.000 0.974 30 K CB 0.254 32.707 32.500 -0.078 0.000 0.968 30 K HN 0.734 nan 8.250 nan 0.000 0.475 31 S N 3.570 119.099 115.700 -0.286 0.000 2.536 31 S HA 0.548 5.018 4.470 -0.000 0.000 0.298 31 S C -1.134 173.268 174.600 -0.329 0.000 1.083 31 S CA -0.715 57.462 58.200 -0.039 0.000 0.995 31 S CB 0.789 64.103 63.200 0.190 0.000 1.058 31 S HN 0.426 nan 8.310 nan 0.000 0.488 32 F N 1.745 121.783 119.950 0.146 0.000 2.493 32 F HA 0.404 4.931 4.527 -0.000 0.000 0.329 32 F C 0.419 175.993 175.800 -0.377 0.000 1.126 32 F CA -1.014 56.824 58.000 -0.270 0.000 0.937 32 F CB 1.025 39.813 39.000 -0.352 0.000 1.146 32 F HN 0.439 nan 8.300 nan 0.000 0.442 33 N N 4.126 122.302 118.700 -0.872 0.000 2.605 33 N HA 0.086 4.826 4.740 -0.000 0.000 0.258 33 N C 0.938 176.252 175.510 -0.326 0.000 1.156 33 N CA 0.174 52.420 53.050 -1.340 0.000 1.008 33 N CB 0.193 37.575 38.487 -1.842 0.000 1.354 33 N HN 0.834 nan 8.380 nan 0.000 0.509 34 I N 2.405 122.848 120.570 -0.213 0.000 2.286 34 I HA -0.141 4.029 4.170 -0.000 0.000 0.248 34 I C 0.542 176.516 176.117 -0.239 0.000 1.115 34 I CA 1.080 62.274 61.300 -0.178 0.000 1.392 34 I CB 0.122 37.863 38.000 -0.432 0.000 1.065 34 I HN 0.646 nan 8.210 nan 0.000 0.418 35 M N -1.721 117.733 119.600 -0.243 0.000 2.773 35 M HA 0.372 4.852 4.480 -0.000 0.000 0.270 35 M C -0.477 175.751 176.300 -0.120 0.000 1.238 35 M CA -1.133 54.082 55.300 -0.141 0.000 0.832 35 M CB 0.979 33.544 32.600 -0.059 0.000 1.672 35 M HN -0.405 nan 8.290 nan 0.000 0.480 36 K N 2.328 122.694 120.400 -0.057 0.000 2.401 36 K HA -0.017 4.303 4.320 -0.000 0.000 0.267 36 K C -0.096 176.516 176.600 0.020 0.000 1.140 36 K CA 1.489 57.764 56.287 -0.021 0.000 1.199 36 K CB -0.690 31.808 32.500 -0.002 0.000 0.822 36 K HN 0.823 nan 8.250 nan 0.000 0.488 37 N N 1.860 120.596 118.700 0.061 0.000 2.863 37 N HA -0.245 4.495 4.740 -0.000 0.000 0.245 37 N C -0.733 174.907 175.510 0.217 0.000 1.001 37 N CA 1.391 54.549 53.050 0.180 0.000 0.901 37 N CB -1.088 37.484 38.487 0.142 0.000 1.124 37 N HN 0.536 nan 8.380 nan 0.000 0.582 38 I N 0.134 120.746 120.570 0.070 0.000 2.406 38 I HA 0.319 4.489 4.170 -0.000 0.000 0.290 38 I C -0.428 175.661 176.117 -0.048 0.000 0.999 38 I CA -0.571 60.791 61.300 0.103 0.000 1.124 38 I CB 0.904 38.956 38.000 0.087 0.000 1.289 38 I HN -0.087 nan 8.210 nan 0.000 0.441 39 W N 6.593 127.933 121.300 0.067 0.000 2.702 39 W HA 0.594 5.254 4.660 -0.000 0.000 0.331 39 W C -0.513 176.071 176.519 0.108 0.000 1.049 39 W CA -0.315 57.076 57.345 0.076 0.000 1.230 39 W CB 1.525 31.029 29.460 0.074 0.000 1.408 39 W HN 0.156 nan 8.180 nan 0.000 0.492 40 I N 4.655 125.425 120.570 0.334 0.000 2.377 40 I HA 0.392 4.562 4.170 -0.000 0.000 0.293 40 I C -0.311 176.076 176.117 0.451 0.000 0.987 40 I CA -0.849 60.648 61.300 0.329 0.000 1.185 40 I CB 1.001 39.121 38.000 0.200 0.000 1.341 40 I HN 0.199 nan 8.210 nan 0.000 0.455 41 I N 8.301 129.120 120.570 0.416 0.000 2.437 41 I HA 0.250 4.420 4.170 -0.000 0.000 0.279 41 I C -2.154 174.182 176.117 0.364 0.000 1.028 41 I CA -1.683 59.842 61.300 0.374 0.000 1.142 41 I CB 1.655 39.797 38.000 0.236 0.000 1.266 41 I HN 0.309 nan 8.210 nan 0.000 0.461 42 P HA 0.152 nan 4.420 nan 0.000 0.237 42 P C -0.701 176.598 177.300 -0.001 0.000 1.788 42 P CA 0.226 63.551 63.100 0.374 0.000 1.061 42 P CB 0.209 32.184 31.700 0.459 0.000 1.967 43 E N 1.562 121.662 120.200 -0.168 0.000 2.366 43 E HA 0.304 4.654 4.350 -0.000 0.000 0.278 43 E C 0.083 176.475 176.600 -0.346 0.000 0.923 43 E CA -1.012 55.197 56.400 -0.319 0.000 0.761 43 E CB 1.871 31.245 29.700 -0.543 0.000 1.231 43 E HN 0.166 nan 8.360 nan 0.000 0.443 44 R N 1.579 121.890 120.500 -0.316 0.000 2.640 44 R HA 0.031 4.370 4.340 -0.000 0.000 0.270 44 R C 0.426 176.668 176.300 -0.096 0.000 1.024 44 R CA -0.034 55.966 56.100 -0.166 0.000 1.085 44 R CB -0.074 30.168 30.300 -0.097 0.000 0.963 44 R HN 0.387 nan 8.270 nan 0.000 0.426 45 N N 2.939 121.658 118.700 0.033 0.000 2.421 45 N HA -0.019 4.721 4.740 -0.000 0.000 0.260 45 N C 0.894 176.522 175.510 0.197 0.000 1.173 45 N CA -0.010 53.076 53.050 0.061 0.000 0.960 45 N CB 0.633 39.163 38.487 0.071 0.000 1.273 45 N HN 0.426 nan 8.380 nan 0.000 0.497 46 V N 2.229 122.228 119.914 0.141 0.000 3.541 46 V HA 0.252 4.372 4.120 -0.000 0.000 0.267 46 V C 1.131 177.323 176.094 0.164 0.000 1.213 46 V CA -0.035 62.398 62.300 0.222 0.000 1.149 46 V CB -0.610 31.243 31.823 0.050 0.000 0.822 46 V HN 0.399 nan 8.190 nan 0.000 0.462 47 I N 3.325 123.962 120.570 0.111 0.000 2.828 47 I HA 0.268 4.437 4.170 -0.000 0.000 0.292 47 I C 1.469 177.634 176.117 0.081 0.000 1.206 47 I CA 1.670 63.021 61.300 0.085 0.000 1.420 47 I CB -0.377 37.663 38.000 0.068 0.000 1.368 47 I HN 0.569 nan 8.210 nan 0.000 0.556 48 G N 3.845 112.688 108.800 0.072 0.000 2.256 48 G HA2 -0.205 3.754 3.960 -0.000 0.000 0.272 48 G HA3 -0.205 3.754 3.960 -0.000 0.000 0.272 48 G C 0.061 175.005 174.900 0.073 0.000 1.076 48 G CA 0.302 45.438 45.100 0.061 0.000 0.882 48 G HN 0.989 nan 8.290 nan 0.000 0.497 49 T N -3.655 110.965 114.554 0.109 0.000 2.681 49 T HA 0.835 5.185 4.350 -0.000 0.000 0.296 49 T C -0.536 174.256 174.700 0.153 0.000 1.157 49 T CA 0.141 62.329 62.100 0.146 0.000 1.025 49 T CB 2.603 71.631 68.868 0.267 0.000 1.441 49 T HN 0.766 nan 8.240 nan 0.000 0.504 50 T N 1.748 116.414 114.554 0.186 0.000 2.952 50 T HA 0.503 4.853 4.350 -0.000 0.000 0.305 50 T C -2.288 172.541 174.700 0.215 0.000 1.064 50 T CA -1.287 60.902 62.100 0.149 0.000 1.008 50 T CB 1.727 70.656 68.868 0.101 0.000 1.078 50 T HN 0.334 nan 8.240 nan 0.000 0.459 51 P HA -0.246 nan 4.420 nan 0.000 0.221 51 P C 1.585 179.043 177.300 0.263 0.000 1.153 51 P CA 1.331 64.507 63.100 0.127 0.000 0.858 51 P CB 0.215 31.956 31.700 0.068 0.000 0.783 52 Q N -1.101 118.847 119.800 0.246 0.000 2.245 52 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 52 Q C 1.457 177.610 176.000 0.254 0.000 0.955 52 Q CA 1.235 57.201 55.803 0.272 0.000 0.870 52 Q CB -0.772 28.043 28.738 0.129 0.000 0.945 52 Q HN 0.372 nan 8.270 nan 0.000 0.461 53 D N -0.367 120.171 120.400 0.230 0.000 2.309 53 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 53 D C 0.904 177.266 176.300 0.102 0.000 0.968 53 D CA 0.666 54.747 54.000 0.136 0.000 0.882 53 D CB -0.175 40.672 40.800 0.078 0.000 0.918 53 D HN 0.184 nan 8.370 nan 0.000 0.503 54 F N -0.084 119.914 119.950 0.080 0.000 2.789 54 F HA 0.067 4.593 4.527 -0.000 0.000 0.300 54 F C 1.146 176.955 175.800 0.015 0.000 1.132 54 F CA 0.231 58.248 58.000 0.028 0.000 1.404 54 F CB 0.033 38.983 39.000 -0.083 0.000 1.114 54 F HN -0.027 nan 8.300 nan 0.000 0.584 55 H N 1.162 120.348 119.070 0.194 0.000 2.610 55 H HA 0.176 4.732 4.556 -0.000 0.000 0.336 55 H C -2.046 173.242 175.328 -0.067 0.000 1.087 55 H CA -1.952 54.137 56.048 0.069 0.000 1.405 55 H CB 0.747 30.525 29.762 0.027 0.000 1.460 55 H HN -0.233 nan 8.280 nan 0.000 0.538 56 P HA -0.049 nan 4.420 nan 0.000 0.258 56 P C -1.823 175.283 177.300 -0.323 0.000 1.172 56 P CA -0.587 62.355 63.100 -0.264 0.000 0.762 56 P CB 0.328 31.957 31.700 -0.118 0.000 0.764 57 P HA -0.081 nan 4.420 nan 0.000 0.216 57 P C 0.391 177.555 177.300 -0.227 0.000 1.153 57 P CA 1.438 64.318 63.100 -0.367 0.000 0.848 57 P CB 0.309 31.736 31.700 -0.456 0.000 0.787 58 T N -2.799 111.617 114.554 -0.231 0.000 2.893 58 T HA 0.434 4.784 4.350 -0.000 0.000 0.291 58 T C 0.828 175.470 174.700 -0.096 0.000 1.028 58 T CA -0.472 61.552 62.100 -0.126 0.000 0.995 58 T CB 1.327 70.140 68.868 -0.092 0.000 1.051 58 T HN -0.284 nan 8.240 nan 0.000 0.470 59 S N 2.475 118.144 115.700 -0.052 0.000 2.444 59 S HA 0.109 4.579 4.470 -0.000 0.000 0.223 59 S C 1.831 176.431 174.600 0.000 0.000 1.054 59 S CA 0.184 58.369 58.200 -0.025 0.000 0.947 59 S CB -0.225 62.967 63.200 -0.014 0.000 0.850 59 S HN 0.546 nan 8.310 nan 0.000 0.527 60 L N 1.681 122.905 121.223 0.002 0.000 2.141 60 L HA 0.159 4.499 4.340 -0.000 0.000 0.209 60 L C 1.832 178.719 176.870 0.027 0.000 1.094 60 L CA 1.509 56.360 54.840 0.018 0.000 0.763 60 L CB -0.333 41.734 42.059 0.014 0.000 0.908 60 L HN 0.150 nan 8.230 nan 0.000 0.437 61 K N -0.267 120.143 120.400 0.018 0.000 2.576 61 K HA 0.096 4.416 4.320 -0.000 0.000 0.209 61 K C 0.182 176.810 176.600 0.046 0.000 1.049 61 K CA -0.210 56.095 56.287 0.031 0.000 1.140 61 K CB -0.022 32.489 32.500 0.018 0.000 0.871 61 K HN 0.093 nan 8.250 nan 0.000 0.479 62 N N -0.031 118.701 118.700 0.053 0.000 2.497 62 N HA 0.158 4.898 4.740 -0.000 0.000 0.271 62 N C 0.500 176.131 175.510 0.201 0.000 1.142 62 N CA 1.503 54.602 53.050 0.082 0.000 0.965 62 N CB 1.107 39.615 38.487 0.035 0.000 1.077 62 N HN 0.349 nan 8.380 nan 0.000 0.462 63 G N 2.312 111.271 108.800 0.266 0.000 2.159 63 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.227 63 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.227 63 G C 0.497 175.580 174.900 0.305 0.000 0.986 63 G CA 0.223 45.516 45.100 0.323 0.000 0.651 63 G HN 0.625 nan 8.290 nan 0.000 0.523 64 D N 0.261 120.796 120.400 0.226 0.000 2.320 64 D HA 0.044 4.684 4.640 -0.000 0.000 0.228 64 D C 2.634 179.046 176.300 0.188 0.000 0.978 64 D CA 1.739 55.835 54.000 0.161 0.000 0.905 64 D CB 0.020 40.875 40.800 0.091 0.000 1.051 64 D HN 0.568 nan 8.370 nan 0.000 0.471 65 S N -0.381 115.434 115.700 0.192 0.000 2.545 65 S HA 0.090 4.560 4.470 -0.000 0.000 0.232 65 S C 0.914 175.684 174.600 0.283 0.000 1.070 65 S CA -0.238 58.062 58.200 0.167 0.000 0.923 65 S CB 0.481 63.734 63.200 0.088 0.000 0.806 65 S HN 0.149 nan 8.310 nan 0.000 0.506 66 S N 0.091 115.948 115.700 0.263 0.000 2.549 66 S HA 0.698 5.168 4.470 -0.000 0.000 0.280 66 S C -1.628 172.909 174.600 -0.105 0.000 1.109 66 S CA -0.707 57.577 58.200 0.139 0.000 0.905 66 S CB 1.551 64.855 63.200 0.172 0.000 1.081 66 S HN 0.315 nan 8.310 nan 0.000 0.477 67 Y N 1.821 121.552 120.300 -0.948 0.000 2.326 67 Y HA 0.602 5.151 4.550 -0.000 0.000 0.331 67 Y C -1.736 173.761 175.900 -0.672 0.000 0.962 67 Y CA -1.292 56.256 58.100 -0.920 0.000 1.167 67 Y CB 0.884 38.290 38.460 -1.758 0.000 1.148 67 Y HN 0.787 nan 8.280 nan 0.000 0.463 68 Y N 3.898 123.650 120.300 -0.914 0.000 2.420 68 Y HA 0.479 5.029 4.550 -0.000 0.000 0.334 68 Y C -0.236 175.205 175.900 -0.765 0.000 1.094 68 Y CA -0.761 56.928 58.100 -0.685 0.000 1.126 68 Y CB 1.727 39.950 38.460 -0.394 0.000 1.217 68 Y HN 0.509 nan 8.280 nan 0.000 0.462 69 D N 3.566 123.755 120.400 -0.351 0.000 2.491 69 D HA 0.096 4.736 4.640 -0.000 0.000 0.232 69 D C -2.353 173.916 176.300 -0.053 0.000 1.334 69 D CA -1.420 52.446 54.000 -0.224 0.000 0.909 69 D CB 1.352 41.999 40.800 -0.255 0.000 1.513 69 D HN 0.196 nan 8.370 nan 0.000 0.514 70 P HA -0.058 nan 4.420 nan 0.000 0.228 70 P C 0.502 177.774 177.300 -0.047 0.000 1.151 70 P CA 0.678 63.763 63.100 -0.025 0.000 0.770 70 P CB 0.310 31.863 31.700 -0.245 0.000 0.786 71 N N -1.919 116.771 118.700 -0.017 0.000 2.373 71 N HA -0.039 4.701 4.740 -0.000 0.000 0.181 71 N C 0.311 175.847 175.510 0.044 0.000 1.082 71 N CA -0.402 52.646 53.050 -0.003 0.000 0.885 71 N CB -0.189 38.304 38.487 0.010 0.000 0.977 71 N HN 0.097 nan 8.380 nan 0.000 0.462 72 Y N 1.859 122.128 120.300 -0.052 0.000 2.526 72 Y HA 0.034 4.584 4.550 -0.000 0.000 0.330 72 Y C 0.812 176.667 175.900 -0.074 0.000 1.156 72 Y CA -0.143 57.935 58.100 -0.036 0.000 1.419 72 Y CB 0.131 38.577 38.460 -0.023 0.000 1.250 72 Y HN 0.036 nan 8.280 nan 0.000 0.540 73 L N 4.892 125.716 121.223 -0.665 0.000 3.730 73 L HA -0.359 3.981 4.340 -0.000 0.000 0.410 73 L C 0.402 177.059 176.870 -0.355 0.000 1.234 73 L CA 0.330 54.771 54.840 -0.665 0.000 0.911 73 L CB -0.551 40.938 42.059 -0.949 0.000 1.942 73 L HN 0.746 nan 8.230 nan 0.000 0.860 74 Q N -0.827 118.841 119.800 -0.220 0.000 2.387 74 Q HA 0.185 4.525 4.340 -0.000 0.000 0.208 74 Q C 1.293 177.224 176.000 -0.115 0.000 0.935 74 Q CA 1.228 56.943 55.803 -0.148 0.000 0.891 74 Q CB 0.107 28.786 28.738 -0.099 0.000 1.007 74 Q HN 0.724 nan 8.270 nan 0.000 0.548 75 S N 1.331 116.973 115.700 -0.096 0.000 2.585 75 S HA 0.083 4.553 4.470 -0.000 0.000 0.273 75 S C 0.514 175.044 174.600 -0.116 0.000 1.339 75 S CA -0.394 57.766 58.200 -0.068 0.000 1.028 75 S CB 0.953 64.131 63.200 -0.035 0.000 0.906 75 S HN -0.020 nan 8.310 nan 0.000 0.528 76 D N 0.985 121.338 120.400 -0.078 0.000 2.149 76 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 76 D C 1.763 177.974 176.300 -0.148 0.000 0.990 76 D CA 1.500 55.419 54.000 -0.136 0.000 0.839 76 D CB -0.255 40.593 40.800 0.079 0.000 0.948 76 D HN 0.828 nan 8.370 nan 0.000 0.460 77 E N 0.963 121.132 120.200 -0.051 0.000 2.204 77 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 77 E C 1.586 178.157 176.600 -0.049 0.000 0.990 77 E CA 1.174 57.560 56.400 -0.023 0.000 0.821 77 E CB -0.050 29.654 29.700 0.006 0.000 0.750 77 E HN 0.386 nan 8.360 nan 0.000 0.477 78 E N -0.109 120.036 120.200 -0.091 0.000 2.112 78 E HA -0.091 4.259 4.350 -0.000 0.000 0.190 78 E C 1.982 178.504 176.600 -0.130 0.000 0.979 78 E CA 0.762 57.106 56.400 -0.094 0.000 0.814 78 E CB 0.005 29.617 29.700 -0.147 0.000 0.762 78 E HN 0.235 nan 8.360 nan 0.000 0.460 79 K N 0.968 121.214 120.400 -0.258 0.000 2.026 79 K HA -0.180 4.140 4.320 -0.000 0.000 0.208 79 K C 1.905 178.408 176.600 -0.162 0.000 1.048 79 K CA 1.559 57.647 56.287 -0.332 0.000 0.929 79 K CB -0.178 31.787 32.500 -0.891 0.000 0.713 79 K HN 0.017 nan 8.250 nan 0.000 0.439 80 D N 0.891 121.203 120.400 -0.147 0.000 2.182 80 D HA -0.178 4.462 4.640 -0.000 0.000 0.201 80 D C 2.007 178.319 176.300 0.021 0.000 0.986 80 D CA 1.078 55.091 54.000 0.022 0.000 0.847 80 D CB 0.124 40.969 40.800 0.075 0.000 0.942 80 D HN 0.096 nan 8.370 nan 0.000 0.467 81 R N -1.072 119.445 120.500 0.027 0.000 2.062 81 R HA -0.127 4.213 4.340 -0.000 0.000 0.229 81 R C 2.173 178.528 176.300 0.092 0.000 1.128 81 R CA 1.081 57.214 56.100 0.055 0.000 0.960 81 R CB -0.588 29.753 30.300 0.069 0.000 0.855 81 R HN 0.254 nan 8.270 nan 0.000 0.432 82 F N 1.269 121.198 119.950 -0.036 0.000 2.171 82 F HA -0.196 4.331 4.527 -0.000 0.000 0.300 82 F C 1.829 177.642 175.800 0.021 0.000 1.090 82 F CA 1.185 59.181 58.000 -0.007 0.000 1.293 82 F CB -0.398 38.573 39.000 -0.049 0.000 1.013 82 F HN 0.108 nan 8.300 nan 0.000 0.486 83 L N 1.024 122.219 121.223 -0.046 0.000 2.017 83 L HA -0.181 4.158 4.340 -0.000 0.000 0.208 83 L C 2.275 179.054 176.870 -0.152 0.000 1.073 83 L CA 1.957 56.707 54.840 -0.150 0.000 0.745 83 L CB -1.006 40.985 42.059 -0.114 0.000 0.894 83 L HN 0.070 nan 8.230 nan 0.000 0.432 84 K N -0.669 119.682 120.400 -0.081 0.000 2.097 84 K HA -0.117 4.203 4.320 -0.000 0.000 0.206 84 K C 2.110 178.683 176.600 -0.045 0.000 1.049 84 K CA 1.646 57.900 56.287 -0.054 0.000 0.933 84 K CB -0.219 32.269 32.500 -0.020 0.000 0.717 84 K HN 0.369 nan 8.250 nan 0.000 0.442 85 I N 0.490 121.023 120.570 -0.061 0.000 2.163 85 I HA -0.259 3.911 4.170 -0.000 0.000 0.240 85 I C 2.152 178.255 176.117 -0.024 0.000 1.081 85 I CA 1.014 62.291 61.300 -0.039 0.000 1.353 85 I CB -0.200 37.772 38.000 -0.045 0.000 1.054 85 I HN -0.086 nan 8.210 nan 0.000 0.407 86 V N 0.492 120.319 119.914 -0.144 0.000 2.392 86 V HA -0.290 3.830 4.120 -0.000 0.000 0.249 86 V C 2.462 178.656 176.094 0.166 0.000 1.059 86 V CA 2.379 64.700 62.300 0.035 0.000 1.051 86 V CB -1.058 30.649 31.823 -0.192 0.000 0.658 86 V HN 0.483 nan 8.190 nan 0.000 0.455 87 T N -0.371 114.187 114.554 0.008 0.000 2.674 87 T HA -0.244 4.106 4.350 -0.000 0.000 0.265 87 T C 1.961 176.717 174.700 0.094 0.000 1.039 87 T CA 1.875 63.977 62.100 0.004 0.000 1.150 87 T CB -0.226 68.593 68.868 -0.082 0.000 0.864 87 T HN 0.487 nan 8.240 nan 0.000 0.427 88 K N 0.722 121.163 120.400 0.069 0.000 2.074 88 K HA -0.098 4.222 4.320 -0.000 0.000 0.209 88 K C 2.210 178.889 176.600 0.132 0.000 1.048 88 K CA 1.425 57.760 56.287 0.080 0.000 0.926 88 K CB -0.369 32.179 32.500 0.079 0.000 0.713 88 K HN 0.309 nan 8.250 nan 0.000 0.444 89 I N 0.112 120.798 120.570 0.193 0.000 2.226 89 I HA -0.244 3.925 4.170 -0.000 0.000 0.245 89 I C 1.906 178.101 176.117 0.130 0.000 1.100 89 I CA 1.061 62.478 61.300 0.194 0.000 1.374 89 I CB -0.186 37.969 38.000 0.258 0.000 1.057 89 I HN 0.122 nan 8.210 nan 0.000 0.413 90 F N 1.113 121.075 119.950 0.020 0.000 2.171 90 F HA -0.207 4.320 4.527 -0.000 0.000 0.300 90 F C 2.354 178.151 175.800 -0.006 0.000 1.090 90 F CA 1.401 59.396 58.000 -0.009 0.000 1.293 90 F CB -0.530 38.453 39.000 -0.028 0.000 1.013 90 F HN 0.119 nan 8.300 nan 0.000 0.486 91 N N -0.117 118.686 118.700 0.172 0.000 2.453 91 N HA -0.137 4.602 4.740 -0.000 0.000 0.183 91 N C 1.961 177.502 175.510 0.052 0.000 1.041 91 N CA 0.627 53.723 53.050 0.078 0.000 0.900 91 N CB -0.249 38.258 38.487 0.032 0.000 0.961 91 N HN 0.327 nan 8.380 nan 0.000 0.443 92 R N 0.693 121.231 120.500 0.064 0.000 2.080 92 R HA 0.159 4.498 4.340 -0.000 0.000 0.222 92 R C 2.114 178.517 176.300 0.171 0.000 1.107 92 R CA 0.495 56.635 56.100 0.066 0.000 0.980 92 R CB -0.066 30.259 30.300 0.043 0.000 0.879 92 R HN 0.056 nan 8.270 nan 0.000 0.439 93 I N 1.205 121.848 120.570 0.121 0.000 2.252 93 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 93 I C 1.792 178.015 176.117 0.178 0.000 1.102 93 I CA 1.224 62.631 61.300 0.177 0.000 1.385 93 I CB -0.295 37.634 38.000 -0.118 0.000 1.064 93 I HN 0.276 nan 8.210 nan 0.000 0.414 94 N N 1.020 119.767 118.700 0.079 0.000 2.515 94 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 94 N C 1.461 176.978 175.510 0.012 0.000 1.109 94 N CA 0.648 53.726 53.050 0.048 0.000 0.903 94 N CB -0.312 38.209 38.487 0.056 0.000 0.969 94 N HN 0.276 nan 8.380 nan 0.000 0.450 95 N N -0.482 118.224 118.700 0.009 0.000 2.457 95 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 95 N C -0.391 175.044 175.510 -0.125 0.000 1.050 95 N CA 0.346 53.368 53.050 -0.045 0.000 0.906 95 N CB -0.008 38.457 38.487 -0.036 0.000 0.968 95 N HN 0.171 nan 8.380 nan 0.000 0.445 96 N N 1.038 119.623 118.700 -0.191 0.000 2.399 96 N HA 0.117 4.856 4.740 -0.000 0.000 0.295 96 N C 1.293 176.676 175.510 -0.212 0.000 1.048 96 N CA -0.360 52.458 53.050 -0.388 0.000 0.886 96 N CB 1.622 39.436 38.487 -1.121 0.000 1.185 96 N HN 0.029 nan 8.380 nan 0.000 0.487 97 L N 1.701 122.820 121.223 -0.173 0.000 2.051 97 L HA -0.237 4.103 4.340 -0.000 0.000 0.214 97 L C 2.096 178.950 176.870 -0.025 0.000 1.076 97 L CA 1.265 56.056 54.840 -0.082 0.000 0.758 97 L CB -0.402 41.612 42.059 -0.074 0.000 0.890 97 L HN 0.536 nan 8.230 nan 0.000 0.433 98 S N -0.103 115.578 115.700 -0.033 0.000 2.355 98 S HA -0.114 4.356 4.470 -0.000 0.000 0.222 98 S C 2.013 176.734 174.600 0.202 0.000 1.031 98 S CA 1.200 59.465 58.200 0.109 0.000 0.993 98 S CB -0.618 62.661 63.200 0.132 0.000 0.859 98 S HN 0.611 nan 8.310 nan 0.000 0.453 99 G N 1.299 110.233 108.800 0.224 0.000 2.418 99 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.217 99 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.217 99 G C 1.455 176.400 174.900 0.077 0.000 1.158 99 G CA 0.909 46.154 45.100 0.242 0.000 0.771 99 G HN 0.559 nan 8.290 nan 0.000 0.545 100 G N 1.216 110.050 108.800 0.056 0.000 2.440 100 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 100 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 100 G C 1.665 176.588 174.900 0.040 0.000 1.154 100 G CA 0.949 46.068 45.100 0.031 0.000 0.767 100 G HN 0.315 nan 8.290 nan 0.000 0.552 101 I N 0.543 121.161 120.570 0.080 0.000 2.179 101 I HA -0.107 4.063 4.170 -0.000 0.000 0.242 101 I C 2.673 178.857 176.117 0.112 0.000 1.088 101 I CA 0.790 62.169 61.300 0.132 0.000 1.357 101 I CB -1.239 36.897 38.000 0.226 0.000 1.051 101 I HN 0.163 nan 8.210 nan 0.000 0.409 102 L N 1.043 122.260 121.223 -0.010 0.000 1.990 102 L HA -0.208 4.132 4.340 -0.000 0.000 0.213 102 L C 2.473 179.204 176.870 -0.232 0.000 1.072 102 L CA 1.898 56.481 54.840 -0.429 0.000 0.755 102 L CB -0.782 40.907 42.059 -0.617 0.000 0.889 102 L HN 0.120 nan 8.230 nan 0.000 0.432 103 L N -0.793 120.355 121.223 -0.126 0.000 2.017 103 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 103 L C 2.600 179.468 176.870 -0.003 0.000 1.073 103 L CA 1.600 56.409 54.840 -0.052 0.000 0.745 103 L CB -0.831 41.230 42.059 0.003 0.000 0.894 103 L HN 0.355 nan 8.230 nan 0.000 0.432 104 E N 0.537 120.745 120.200 0.013 0.000 2.097 104 E HA -0.242 4.108 4.350 -0.000 0.000 0.196 104 E C 2.057 178.684 176.600 0.044 0.000 1.000 104 E CA 1.422 57.841 56.400 0.032 0.000 0.804 104 E CB -0.001 29.723 29.700 0.040 0.000 0.740 104 E HN 0.310 nan 8.360 nan 0.000 0.454 105 E N 0.146 120.375 120.200 0.048 0.000 2.077 105 E HA -0.150 4.199 4.350 -0.000 0.000 0.193 105 E C 2.345 178.998 176.600 0.089 0.000 0.989 105 E CA 0.956 57.409 56.400 0.087 0.000 0.800 105 E CB -0.349 29.412 29.700 0.101 0.000 0.746 105 E HN 0.381 nan 8.360 nan 0.000 0.452 106 L N 1.393 122.633 121.223 0.028 0.000 2.079 106 L HA -0.187 4.153 4.340 -0.000 0.000 0.210 106 L C 2.581 179.487 176.870 0.060 0.000 1.081 106 L CA 1.542 56.407 54.840 0.041 0.000 0.752 106 L CB -0.538 41.523 42.059 0.003 0.000 0.896 106 L HN 0.137 nan 8.230 nan 0.000 0.433 107 S N -0.897 114.834 115.700 0.052 0.000 2.507 107 S HA -0.116 4.354 4.470 -0.000 0.000 0.235 107 S C 1.595 176.215 174.600 0.033 0.000 0.988 107 S CA 0.658 58.887 58.200 0.048 0.000 0.944 107 S CB -0.130 63.092 63.200 0.036 0.000 0.762 107 S HN 0.442 nan 8.310 nan 0.000 0.526 108 K N 0.534 120.956 120.400 0.038 0.000 2.374 108 K HA 0.397 4.717 4.320 -0.000 0.000 0.202 108 K C 0.539 177.131 176.600 -0.013 0.000 1.040 108 K CA 0.382 56.677 56.287 0.013 0.000 1.085 108 K CB 0.637 33.154 32.500 0.028 0.000 0.873 108 K HN 0.348 nan 8.250 nan 0.000 0.539 109 A N 1.933 124.753 122.820 0.001 0.000 3.019 109 A HA 0.117 4.437 4.320 -0.000 0.000 0.262 109 A C -0.599 176.920 177.584 -0.109 0.000 1.509 109 A CA -0.494 51.459 52.037 -0.140 0.000 1.159 109 A CB -0.773 18.249 19.000 0.036 0.000 1.042 109 A HN 0.174 nan 8.150 nan 0.000 0.641 110 N N 1.966 120.653 118.700 -0.021 0.000 2.411 110 N HA 0.216 4.956 4.740 -0.000 0.000 0.261 110 N C -2.845 172.785 175.510 0.199 0.000 1.248 110 N CA -0.597 52.526 53.050 0.121 0.000 0.885 110 N CB -0.013 38.586 38.487 0.186 0.000 1.062 110 N HN 0.230 nan 8.380 nan 0.000 0.471 111 P HA -0.054 nan 4.420 nan 0.000 0.266 111 P C -0.556 176.833 177.300 0.148 0.000 1.195 111 P CA -0.016 63.174 63.100 0.150 0.000 0.768 111 P CB 0.210 31.975 31.700 0.108 0.000 0.838 112 Y N 3.470 123.738 120.300 -0.053 0.000 2.511 112 Y HA 0.072 4.622 4.550 -0.000 0.000 0.332 112 Y C 0.291 176.023 175.900 -0.280 0.000 1.177 112 Y CA 0.106 57.926 58.100 -0.467 0.000 1.422 112 Y CB 0.069 38.410 38.460 -0.199 0.000 1.271 112 Y HN 0.192 nan 8.280 nan 0.000 0.550 113 L N 7.418 127.976 121.223 -1.108 0.000 2.395 113 L HA 0.392 4.732 4.340 -0.000 0.000 0.268 113 L C 0.607 177.186 176.870 -0.485 0.000 1.223 113 L CA 0.339 54.788 54.840 -0.652 0.000 1.093 113 L CB -1.124 40.500 42.059 -0.724 0.000 1.349 113 L HN 0.944 nan 8.230 nan 0.000 0.427 114 G N 2.161 110.854 108.800 -0.178 0.000 2.326 114 G HA2 0.073 4.033 3.960 -0.000 0.000 0.413 114 G HA3 0.073 4.033 3.960 -0.000 0.000 0.413 114 G C -1.463 173.315 174.900 -0.203 0.000 1.444 114 G CA -0.454 44.633 45.100 -0.022 0.000 1.002 114 G HN 0.637 nan 8.290 nan 0.000 0.649 115 N N -1.766 116.662 118.700 -0.453 0.000 3.587 115 N HA 0.465 5.204 4.740 -0.000 0.000 0.339 115 N C 0.255 175.335 175.510 -0.717 0.000 1.636 115 N CA -0.057 52.275 53.050 -1.197 0.000 0.788 115 N CB 0.337 38.532 38.487 -0.488 0.000 2.205 115 N HN 0.257 nan 8.380 nan 0.000 0.600 116 D N -0.882 119.246 120.400 -0.454 0.000 2.264 116 D HA -0.043 4.597 4.640 -0.000 0.000 0.208 116 D C -0.091 176.043 176.300 -0.276 0.000 0.966 116 D CA 1.129 55.011 54.000 -0.197 0.000 0.864 116 D CB -0.416 40.312 40.800 -0.118 0.000 0.933 116 D HN 0.538 nan 8.370 nan 0.000 0.499 117 N N -0.071 118.405 118.700 -0.373 0.000 2.238 117 N HA 0.017 4.757 4.740 -0.000 0.000 0.222 117 N C -0.220 175.127 175.510 -0.273 0.000 1.133 117 N CA -0.061 52.791 53.050 -0.329 0.000 0.854 117 N CB 0.844 39.082 38.487 -0.414 0.000 1.041 117 N HN 0.025 nan 8.380 nan 0.000 0.510 118 T N -1.536 112.868 114.554 -0.250 0.000 2.887 118 T HA 0.407 4.756 4.350 -0.000 0.000 0.288 118 T C -2.969 171.647 174.700 -0.141 0.000 1.021 118 T CA -2.273 59.678 62.100 -0.248 0.000 1.000 118 T CB 2.234 70.949 68.868 -0.255 0.000 1.034 118 T HN -0.186 nan 8.240 nan 0.000 0.467 119 P HA 0.187 nan 4.420 nan 0.000 0.264 119 P C -0.064 177.225 177.300 -0.019 0.000 1.193 119 P CA 0.029 63.093 63.100 -0.061 0.000 0.763 119 P CB 0.653 32.319 31.700 -0.057 0.000 0.810 120 D N 2.093 122.491 120.400 -0.004 0.000 2.158 120 D HA -0.212 4.428 4.640 -0.000 0.000 0.197 120 D C 1.537 177.849 176.300 0.018 0.000 0.995 120 D CA 1.776 55.792 54.000 0.028 0.000 0.846 120 D CB -0.590 40.223 40.800 0.022 0.000 0.941 120 D HN 0.650 nan 8.370 nan 0.000 0.456 121 N N -0.135 118.559 118.700 -0.010 0.000 2.521 121 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 121 N C 0.181 175.646 175.510 -0.076 0.000 1.146 121 N CA -0.125 52.903 53.050 -0.037 0.000 0.893 121 N CB 0.072 38.542 38.487 -0.027 0.000 0.975 121 N HN 0.307 nan 8.380 nan 0.000 0.451 122 Q N -0.610 119.158 119.800 -0.054 0.000 2.451 122 Q HA 0.319 4.658 4.340 -0.000 0.000 0.281 122 Q C -1.503 174.500 176.000 0.005 0.000 1.099 122 Q CA -0.959 54.812 55.803 -0.053 0.000 0.806 122 Q CB 1.054 29.801 28.738 0.014 0.000 1.419 122 Q HN -0.074 nan 8.270 nan 0.000 0.427 123 F N 2.181 122.116 119.950 -0.026 0.000 2.334 123 F HA 0.255 4.782 4.527 -0.000 0.000 0.365 123 F C -0.074 175.672 175.800 -0.090 0.000 1.124 123 F CA -0.720 57.212 58.000 -0.114 0.000 1.166 123 F CB -0.042 38.870 39.000 -0.146 0.000 1.355 123 F HN 0.665 nan 8.300 nan 0.000 0.532 124 H N 3.734 122.824 119.070 0.032 0.000 2.683 124 H HA 0.454 5.010 4.556 -0.000 0.000 0.339 124 H C -0.464 174.816 175.328 -0.079 0.000 1.081 124 H CA -0.002 56.028 56.048 -0.030 0.000 1.432 124 H CB 0.675 30.410 29.762 -0.046 0.000 1.462 124 H HN 0.475 nan 8.280 nan 0.000 0.557 125 I N 5.782 125.943 120.570 -0.681 0.000 2.405 125 I HA 0.337 4.507 4.170 -0.000 0.000 0.280 125 I C 0.758 176.526 176.117 -0.581 0.000 1.027 125 I CA -0.313 60.699 61.300 -0.479 0.000 1.161 125 I CB 1.155 38.986 38.000 -0.283 0.000 1.300 125 I HN 0.697 nan 8.210 nan 0.000 0.463 126 G N 3.389 111.967 108.800 -0.369 0.000 2.938 126 G HA2 0.199 4.159 3.960 -0.000 0.000 0.258 126 G HA3 0.199 4.159 3.960 -0.000 0.000 0.258 126 G C 0.280 175.141 174.900 -0.066 0.000 1.356 126 G CA -0.232 44.772 45.100 -0.161 0.000 1.052 126 G HN 0.467 nan 8.290 nan 0.000 0.550 127 D N -0.096 120.301 120.400 -0.006 0.000 2.371 127 D HA -0.013 4.627 4.640 -0.000 0.000 0.221 127 D C 2.291 178.598 176.300 0.012 0.000 0.986 127 D CA 0.918 54.917 54.000 -0.001 0.000 0.899 127 D CB 0.230 41.040 40.800 0.016 0.000 0.902 127 D HN 0.309 nan 8.370 nan 0.000 0.530 128 A N 0.418 123.254 122.820 0.025 0.000 2.123 128 A HA -0.018 4.301 4.320 -0.000 0.000 0.214 128 A C 2.054 179.654 177.584 0.028 0.000 1.152 128 A CA 1.134 53.196 52.037 0.041 0.000 0.728 128 A CB 0.177 19.218 19.000 0.069 0.000 0.814 128 A HN 0.227 nan 8.150 nan 0.000 0.464 129 S N -2.682 113.015 115.700 -0.006 0.000 2.679 129 S HA 0.658 5.128 4.470 -0.000 0.000 0.258 129 S C 0.394 174.977 174.600 -0.029 0.000 1.068 129 S CA 0.395 58.587 58.200 -0.012 0.000 1.115 129 S CB 0.111 63.284 63.200 -0.045 0.000 1.078 129 S HN 1.019 nan 8.310 nan 0.000 0.603 130 A N 1.530 124.321 122.820 -0.047 0.000 2.435 130 A HA 0.866 5.186 4.320 -0.000 0.000 0.304 130 A C -0.565 176.984 177.584 -0.059 0.000 1.064 130 A CA -0.640 51.362 52.037 -0.058 0.000 0.727 130 A CB 1.807 20.760 19.000 -0.079 0.000 1.284 130 A HN 1.040 nan 8.150 nan 0.000 0.415 131 V N -1.029 118.838 119.914 -0.077 0.000 3.001 131 V HA 0.719 4.839 4.120 -0.000 0.000 0.314 131 V C -0.509 175.531 176.094 -0.091 0.000 1.099 131 V CA -0.897 61.351 62.300 -0.087 0.000 0.989 131 V CB 1.574 33.335 31.823 -0.102 0.000 1.040 131 V HN 0.907 nan 8.190 nan 0.000 0.434 132 E N 2.679 122.833 120.200 -0.077 0.000 2.301 132 E HA 0.653 5.003 4.350 -0.000 0.000 0.275 132 E C -0.534 176.138 176.600 0.120 0.000 1.030 132 E CA -0.417 55.989 56.400 0.011 0.000 0.852 132 E CB 1.885 31.620 29.700 0.058 0.000 1.060 132 E HN 0.793 nan 8.360 nan 0.000 0.401 133 I N -1.320 119.282 120.570 0.053 0.000 2.892 133 I HA 0.596 4.765 4.170 -0.000 0.000 0.306 133 I C -0.865 175.003 176.117 -0.416 0.000 1.078 133 I CA -1.062 60.175 61.300 -0.105 0.000 1.032 133 I CB 2.109 39.889 38.000 -0.365 0.000 1.229 133 I HN 0.250 nan 8.210 nan 0.000 0.435 134 K N 3.139 123.173 120.400 -0.609 0.000 2.427 134 K HA 0.529 4.849 4.320 -0.000 0.000 0.252 134 K C -1.719 174.601 176.600 -0.467 0.000 0.931 134 K CA -0.507 55.313 56.287 -0.778 0.000 0.793 134 K CB 1.966 33.757 32.500 -1.182 0.000 1.211 134 K HN 0.546 nan 8.250 nan 0.000 0.426 135 F N 0.264 120.164 119.950 -0.083 0.000 2.294 135 F HA 0.159 4.686 4.527 -0.000 0.000 0.319 135 F C 2.093 177.927 175.800 0.057 0.000 1.107 135 F CA -0.289 57.703 58.000 -0.013 0.000 1.094 135 F CB 0.579 39.552 39.000 -0.044 0.000 1.508 135 F HN 0.682 nan 8.300 nan 0.000 0.506 136 S N -0.351 115.518 115.700 0.282 0.000 2.436 136 S HA -0.161 4.309 4.470 -0.000 0.000 0.228 136 S C 1.177 175.836 174.600 0.098 0.000 1.014 136 S CA 1.009 59.320 58.200 0.185 0.000 0.950 136 S CB -1.068 62.198 63.200 0.110 0.000 0.784 136 S HN 0.725 nan 8.310 nan 0.000 0.504 137 N N 1.263 120.021 118.700 0.097 0.000 2.515 137 N HA 0.279 5.019 4.740 -0.000 0.000 0.185 137 N C 1.314 176.835 175.510 0.020 0.000 1.109 137 N CA 0.830 53.907 53.050 0.045 0.000 0.903 137 N CB -0.477 38.034 38.487 0.039 0.000 0.969 137 N HN 0.564 nan 8.380 nan 0.000 0.450 138 G N -0.724 108.081 108.800 0.008 0.000 2.213 138 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.236 138 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.236 138 G C 0.146 174.986 174.900 -0.101 0.000 0.991 138 G CA 0.258 45.309 45.100 -0.082 0.000 0.629 138 G HN 0.841 nan 8.290 nan 0.000 0.517 139 S N 0.308 116.006 115.700 -0.004 0.000 2.580 139 S HA 0.685 5.155 4.470 -0.000 0.000 0.274 139 S C 0.102 174.624 174.600 -0.129 0.000 1.329 139 S CA -0.143 58.054 58.200 -0.004 0.000 1.036 139 S CB 1.737 65.007 63.200 0.116 0.000 0.919 139 S HN 0.591 nan 8.310 nan 0.000 0.515 140 Q N 0.997 120.696 119.800 -0.167 0.000 2.195 140 Q HA 0.620 4.960 4.340 -0.000 0.000 0.250 140 Q C -0.571 175.324 176.000 -0.175 0.000 0.988 140 Q CA -0.855 54.785 55.803 -0.272 0.000 0.911 140 Q CB 1.102 29.733 28.738 -0.177 0.000 1.258 140 Q HN 0.816 nan 8.270 nan 0.000 0.475 141 D N -0.712 119.560 120.400 -0.213 0.000 3.948 141 D HA 0.451 5.091 4.640 -0.000 0.000 0.338 141 D C -1.557 174.687 176.300 -0.095 0.000 1.541 141 D CA -0.373 53.569 54.000 -0.097 0.000 0.973 141 D CB 1.182 41.964 40.800 -0.031 0.000 1.449 141 D HN 0.540 nan 8.370 nan 0.000 0.624 142 I N -0.864 119.668 120.570 -0.063 0.000 2.913 142 I HA 0.670 4.840 4.170 -0.000 0.000 0.302 142 I C -1.856 174.223 176.117 -0.064 0.000 1.246 142 I CA -0.952 60.308 61.300 -0.067 0.000 1.010 142 I CB 2.546 40.517 38.000 -0.048 0.000 1.259 142 I HN 0.238 nan 8.210 nan 0.000 0.434 143 L N 4.856 126.019 121.223 -0.099 0.000 2.362 143 L HA 0.612 4.952 4.340 -0.000 0.000 0.271 143 L C -1.395 175.435 176.870 -0.065 0.000 1.002 143 L CA -0.465 54.311 54.840 -0.107 0.000 0.818 143 L CB 1.970 43.862 42.059 -0.278 0.000 1.298 143 L HN 0.656 nan 8.230 nan 0.000 0.420 144 L N 7.060 128.285 121.223 0.004 0.000 2.504 144 L HA 0.466 4.806 4.340 -0.000 0.000 0.249 144 L C -2.162 174.762 176.870 0.089 0.000 1.120 144 L CA -1.339 53.524 54.840 0.039 0.000 0.997 144 L CB 0.675 42.779 42.059 0.076 0.000 1.349 144 L HN 0.498 nan 8.230 nan 0.000 0.439 145 P HA 0.347 nan 4.420 nan 0.000 0.280 145 P C -0.520 176.866 177.300 0.144 0.000 1.272 145 P CA -0.475 62.721 63.100 0.159 0.000 0.819 145 P CB 1.897 33.682 31.700 0.142 0.000 1.122 146 N N -1.111 117.692 118.700 0.171 0.000 2.499 146 N HA 0.120 4.860 4.740 -0.000 0.000 0.182 146 N C -0.002 175.588 175.510 0.134 0.000 1.034 146 N CA 0.707 53.836 53.050 0.132 0.000 0.882 146 N CB 0.138 38.694 38.487 0.114 0.000 1.125 146 N HN 0.165 nan 8.380 nan 0.000 0.436 147 V N 1.213 121.230 119.914 0.172 0.000 2.925 147 V HA 0.524 4.643 4.120 -0.000 0.000 0.311 147 V C -0.797 175.431 176.094 0.224 0.000 1.104 147 V CA -0.761 61.641 62.300 0.170 0.000 0.954 147 V CB 3.021 34.939 31.823 0.159 0.000 1.022 147 V HN -0.071 nan 8.190 nan 0.000 0.427 148 I N 4.461 125.153 120.570 0.204 0.000 2.512 148 I HA 0.452 4.622 4.170 -0.000 0.000 0.287 148 I C -1.129 175.128 176.117 0.233 0.000 1.069 148 I CA -0.486 60.956 61.300 0.238 0.000 1.056 148 I CB 2.011 40.123 38.000 0.187 0.000 1.229 148 I HN 0.351 nan 8.210 nan 0.000 0.429 149 I N 6.364 127.101 120.570 0.278 0.000 2.336 149 I HA 0.484 4.654 4.170 -0.000 0.000 0.292 149 I C 0.027 176.367 176.117 0.372 0.000 0.991 149 I CA -0.246 61.245 61.300 0.319 0.000 1.227 149 I CB 1.317 39.531 38.000 0.357 0.000 1.366 149 I HN 0.549 nan 8.210 nan 0.000 0.466 150 M N 3.105 122.923 119.600 0.363 0.000 2.796 150 M HA 0.557 5.037 4.480 -0.000 0.000 0.303 150 M C 0.670 177.138 176.300 0.280 0.000 1.240 150 M CA -0.609 54.864 55.300 0.289 0.000 0.831 150 M CB 2.375 35.053 32.600 0.129 0.000 1.750 150 M HN 0.675 nan 8.290 nan 0.000 0.484 151 G N 0.125 108.852 108.800 -0.122 0.000 2.588 151 G HA2 0.554 4.514 3.960 -0.000 0.000 0.278 151 G HA3 0.554 4.514 3.960 -0.000 0.000 0.278 151 G C -0.427 174.406 174.900 -0.111 0.000 1.307 151 G CA -0.535 44.241 45.100 -0.540 0.000 1.016 151 G HN 0.848 nan 8.290 nan 0.000 0.503 152 A N -0.773 122.026 122.820 -0.036 0.000 2.466 152 A HA 0.452 4.772 4.320 -0.000 0.000 0.238 152 A C 0.802 178.419 177.584 0.055 0.000 1.074 152 A CA 0.436 52.519 52.037 0.076 0.000 0.774 152 A CB -0.024 19.061 19.000 0.141 0.000 1.015 152 A HN 0.824 nan 8.150 nan 0.000 0.498 153 E N 1.860 122.042 120.200 -0.029 0.000 3.099 153 E HA 0.347 4.697 4.350 -0.000 0.000 0.259 153 E C -2.041 174.289 176.600 -0.451 0.000 1.274 153 E CA -1.334 54.985 56.400 -0.135 0.000 1.111 153 E CB -0.358 29.258 29.700 -0.140 0.000 1.327 153 E HN 0.300 nan 8.360 nan 0.000 0.652 154 P HA -0.195 nan 4.420 nan 0.000 0.217 154 P C -0.210 176.449 177.300 -1.067 0.000 1.158 154 P CA 1.961 64.400 63.100 -1.102 0.000 0.887 154 P CB -0.089 31.119 31.700 -0.821 0.000 0.792 155 D N -1.031 118.813 120.400 -0.927 0.000 2.347 155 D HA 0.073 4.712 4.640 -0.000 0.000 0.235 155 D C 0.777 176.695 176.300 -0.636 0.000 1.149 155 D CA -0.283 53.111 54.000 -1.009 0.000 0.850 155 D CB 0.253 40.658 40.800 -0.659 0.000 1.061 155 D HN -0.248 nan 8.370 nan 0.000 0.487 156 L N 3.797 124.585 121.223 -0.725 0.000 2.450 156 L HA -0.046 4.293 4.340 -0.000 0.000 0.224 156 L C 1.526 178.136 176.870 -0.434 0.000 1.149 156 L CA 0.850 55.328 54.840 -0.603 0.000 0.816 156 L CB -0.603 40.942 42.059 -0.857 0.000 0.932 156 L HN 0.491 nan 8.230 nan 0.000 0.449 157 F N -0.968 118.716 119.950 -0.443 0.000 2.512 157 F HA 0.056 4.583 4.527 -0.000 0.000 0.296 157 F C 1.536 177.168 175.800 -0.279 0.000 1.110 157 F CA -0.345 57.394 58.000 -0.434 0.000 1.446 157 F CB -0.436 38.101 39.000 -0.772 0.000 1.092 157 F HN -0.036 nan 8.300 nan 0.000 0.554 158 E N 0.806 120.984 120.200 -0.037 0.000 2.384 158 E HA 0.171 4.521 4.350 -0.000 0.000 0.266 158 E C -0.284 176.410 176.600 0.156 0.000 1.012 158 E CA 0.466 56.883 56.400 0.029 0.000 0.901 158 E CB 0.811 30.491 29.700 -0.034 0.000 0.967 158 E HN -0.064 nan 8.360 nan 0.000 0.435 159 T N 4.007 118.699 114.554 0.231 0.000 3.050 159 T HA 0.388 4.738 4.350 -0.000 0.000 0.310 159 T C -0.700 174.163 174.700 0.271 0.000 0.978 159 T CA -0.999 61.299 62.100 0.330 0.000 1.013 159 T CB 0.468 69.617 68.868 0.468 0.000 1.000 159 T HN 0.573 nan 8.240 nan 0.000 0.447 160 N N 0.845 119.682 118.700 0.229 0.000 3.243 160 N HA 0.780 5.520 4.740 -0.000 0.000 0.280 160 N C -1.296 174.311 175.510 0.161 0.000 1.545 160 N CA -0.937 52.231 53.050 0.195 0.000 0.854 160 N CB 1.232 39.808 38.487 0.148 0.000 1.612 160 N HN 0.510 nan 8.380 nan 0.000 0.577 161 S N -1.703 114.076 115.700 0.131 0.000 2.607 161 S HA 0.917 5.386 4.470 -0.000 0.000 0.273 161 S C -1.343 173.291 174.600 0.057 0.000 1.148 161 S CA -0.432 57.828 58.200 0.099 0.000 0.833 161 S CB 1.161 64.423 63.200 0.103 0.000 1.130 161 S HN 1.535 nan 8.310 nan 0.000 0.470 162 S N 0.391 116.124 115.700 0.054 0.000 2.567 162 S HA 0.627 5.096 4.470 -0.000 0.000 0.270 162 S C -1.517 173.110 174.600 0.045 0.000 1.152 162 S CA -1.046 57.175 58.200 0.035 0.000 0.835 162 S CB 0.552 63.773 63.200 0.034 0.000 1.115 162 S HN 0.783 nan 8.310 nan 0.000 0.459 163 N N 0.191 118.914 118.700 0.038 0.000 2.485 163 N HA 0.580 5.319 4.740 -0.000 0.000 0.280 163 N C -0.517 175.017 175.510 0.040 0.000 1.205 163 N CA -0.913 52.166 53.050 0.047 0.000 0.959 163 N CB 0.350 38.867 38.487 0.050 0.000 1.206 163 N HN 0.571 nan 8.380 nan 0.000 0.545 164 I N 0.752 121.349 120.570 0.045 0.000 2.648 164 I HA 0.045 4.215 4.170 -0.000 0.000 0.284 164 I C 0.640 176.775 176.117 0.030 0.000 1.153 164 I CA 0.517 61.841 61.300 0.040 0.000 1.426 164 I CB 0.145 38.172 38.000 0.044 0.000 1.381 164 I HN 0.379 nan 8.210 nan 0.000 0.571 165 S N 6.527 122.246 115.700 0.032 0.000 2.501 165 S HA 0.763 5.233 4.470 -0.000 0.000 0.301 165 S C -0.454 174.180 174.600 0.058 0.000 1.096 165 S CA -0.659 57.558 58.200 0.030 0.000 1.063 165 S CB 0.945 64.164 63.200 0.031 0.000 1.042 165 S HN 0.406 nan 8.310 nan 0.000 0.494 166 L N 3.217 124.495 121.223 0.092 0.000 2.331 166 L HA 0.621 4.960 4.340 -0.000 0.000 0.268 166 L C 0.429 177.380 176.870 0.135 0.000 1.015 166 L CA -1.403 53.515 54.840 0.130 0.000 0.807 166 L CB 0.796 42.980 42.059 0.209 0.000 1.293 166 L HN 0.668 nan 8.230 nan 0.000 0.451 167 R N 1.321 121.884 120.500 0.105 0.000 2.492 167 R HA -0.175 4.165 4.340 -0.000 0.000 0.272 167 R C 0.438 176.796 176.300 0.097 0.000 0.965 167 R CA 0.489 56.637 56.100 0.080 0.000 1.093 167 R CB -0.379 29.954 30.300 0.055 0.000 0.868 167 R HN 0.662 nan 8.270 nan 0.000 0.425 168 N N 1.016 119.760 118.700 0.073 0.000 2.778 168 N HA -0.239 4.501 4.740 -0.000 0.000 0.249 168 N C -0.909 174.662 175.510 0.102 0.000 1.069 168 N CA 1.511 54.607 53.050 0.077 0.000 0.831 168 N CB -0.946 37.583 38.487 0.070 0.000 1.142 168 N HN 0.790 nan 8.380 nan 0.000 0.573 169 N N -1.608 117.154 118.700 0.103 0.000 2.756 169 N HA -0.256 4.484 4.740 -0.000 0.000 0.248 169 N C -0.727 174.869 175.510 0.144 0.000 1.062 169 N CA 0.917 54.028 53.050 0.100 0.000 0.696 169 N CB -1.713 36.819 38.487 0.075 0.000 0.946 169 N HN 0.556 nan 8.380 nan 0.000 0.548 170 Y N 0.951 121.292 120.300 0.068 0.000 2.359 170 Y HA 0.476 5.026 4.550 -0.000 0.000 0.334 170 Y C 0.197 176.169 175.900 0.120 0.000 1.058 170 Y CA -0.522 57.636 58.100 0.095 0.000 1.244 170 Y CB 0.602 39.099 38.460 0.062 0.000 1.187 170 Y HN 0.125 nan 8.280 nan 0.000 0.510 171 M N 9.924 129.216 119.600 -0.513 0.000 2.085 171 M HA 0.254 4.734 4.480 -0.000 0.000 0.309 171 M C -1.890 174.099 176.300 -0.518 0.000 0.947 171 M CA -1.824 53.236 55.300 -0.401 0.000 0.918 171 M CB 2.112 34.622 32.600 -0.149 0.000 1.504 171 M HN 0.469 nan 8.290 nan 0.000 0.420 172 P HA -0.078 nan 4.420 nan 0.000 0.220 172 P C 0.951 178.363 177.300 0.187 0.000 1.152 172 P CA 1.173 64.302 63.100 0.048 0.000 0.812 172 P CB 0.008 31.791 31.700 0.137 0.000 0.792 173 S N -1.360 114.380 115.700 0.066 0.000 2.660 173 S HA 0.021 4.491 4.470 -0.000 0.000 0.228 173 S C 1.243 175.845 174.600 0.003 0.000 0.966 173 S CA 0.319 58.565 58.200 0.077 0.000 0.940 173 S CB -1.376 61.862 63.200 0.063 0.000 0.773 173 S HN 0.244 nan 8.310 nan 0.000 0.535 174 N N 0.275 118.903 118.700 -0.121 0.000 2.184 174 N HA 0.141 4.881 4.740 -0.000 0.000 0.206 174 N C -0.366 174.802 175.510 -0.569 0.000 1.151 174 N CA -0.088 52.764 53.050 -0.331 0.000 0.878 174 N CB 0.406 38.624 38.487 -0.448 0.000 1.014 174 N HN 0.427 nan 8.380 nan 0.000 0.512 175 H N -0.976 118.139 119.070 0.076 0.000 2.651 175 H HA 0.225 4.781 4.556 -0.000 0.000 0.241 175 H C 1.080 176.253 175.328 -0.260 0.000 1.225 175 H CA 0.328 56.390 56.048 0.023 0.000 0.942 175 H CB 0.727 30.647 29.762 0.263 0.000 1.996 175 H HN 0.247 nan 8.280 nan 0.000 0.600 176 G N 0.843 109.645 108.800 0.003 0.000 2.220 176 G HA2 -0.393 3.567 3.960 -0.000 0.000 0.269 176 G HA3 -0.393 3.567 3.960 -0.000 0.000 0.269 176 G C 0.869 175.749 174.900 -0.032 0.000 0.977 176 G CA 0.904 46.071 45.100 0.112 0.000 0.634 176 G HN 0.420 nan 8.290 nan 0.000 0.539 177 F N 1.064 121.132 119.950 0.195 0.000 2.219 177 F HA 0.390 4.917 4.527 -0.000 0.000 0.294 177 F C 2.119 178.028 175.800 0.182 0.000 1.086 177 F CA 1.510 59.612 58.000 0.170 0.000 1.330 177 F CB -0.349 38.759 39.000 0.179 0.000 1.047 177 F HN 0.914 nan 8.300 nan 0.000 0.495 178 G N 0.340 109.333 108.800 0.323 0.000 2.829 178 G HA2 0.116 4.076 3.960 -0.000 0.000 0.628 178 G HA3 0.116 4.076 3.960 -0.000 0.000 0.628 178 G C -0.514 174.493 174.900 0.178 0.000 1.412 178 G CA -0.520 44.705 45.100 0.207 0.000 0.864 178 G HN 0.900 nan 8.290 nan 0.000 0.544 179 S N -1.443 114.331 115.700 0.123 0.000 2.611 179 S HA 0.667 5.137 4.470 -0.000 0.000 0.268 179 S C -0.113 174.537 174.600 0.083 0.000 1.156 179 S CA -0.420 57.838 58.200 0.096 0.000 0.817 179 S CB 0.990 64.239 63.200 0.080 0.000 1.122 179 S HN 1.497 nan 8.310 nan 0.000 0.466 180 I N 1.641 122.254 120.570 0.072 0.000 2.906 180 I HA 0.194 4.364 4.170 -0.000 0.000 0.302 180 I C 0.897 177.060 176.117 0.077 0.000 1.220 180 I CA 0.554 61.899 61.300 0.074 0.000 1.441 180 I CB 0.177 38.213 38.000 0.060 0.000 1.336 180 I HN 0.842 nan 8.210 nan 0.000 0.565 181 A N 8.068 130.940 122.820 0.087 0.000 2.260 181 A HA 0.662 4.982 4.320 -0.000 0.000 0.308 181 A C -0.609 177.032 177.584 0.096 0.000 1.254 181 A CA -0.450 51.638 52.037 0.084 0.000 0.874 181 A CB 0.259 19.306 19.000 0.078 0.000 1.153 181 A HN 0.509 nan 8.150 nan 0.000 0.527 182 I N 2.865 123.490 120.570 0.091 0.000 2.354 182 I HA 0.357 4.526 4.170 -0.000 0.000 0.292 182 I C -0.274 175.910 176.117 0.112 0.000 0.989 182 I CA -0.278 61.086 61.300 0.106 0.000 1.188 182 I CB 1.851 39.906 38.000 0.093 0.000 1.342 182 I HN 0.321 nan 8.210 nan 0.000 0.457 183 V N 4.979 124.976 119.914 0.139 0.000 2.384 183 V HA 0.432 4.552 4.120 -0.000 0.000 0.287 183 V C 0.102 176.322 176.094 0.210 0.000 1.020 183 V CA -0.661 61.728 62.300 0.148 0.000 0.850 183 V CB 1.477 33.367 31.823 0.111 0.000 0.987 183 V HN 0.714 nan 8.190 nan 0.000 0.436 184 T N 6.319 120.999 114.554 0.210 0.000 2.728 184 T HA 0.456 4.806 4.350 -0.000 0.000 0.296 184 T C -0.715 174.216 174.700 0.386 0.000 0.940 184 T CA 0.083 62.329 62.100 0.244 0.000 1.013 184 T CB 0.081 69.045 68.868 0.160 0.000 0.912 184 T HN 0.413 nan 8.240 nan 0.000 0.484 185 F N 3.097 123.206 119.950 0.264 0.000 2.449 185 F HA 0.540 5.067 4.527 -0.000 0.000 0.342 185 F C 0.125 176.167 175.800 0.403 0.000 1.127 185 F CA -1.593 56.605 58.000 0.331 0.000 0.975 185 F CB 1.759 40.984 39.000 0.375 0.000 1.146 185 F HN 0.407 nan 8.300 nan 0.000 0.444 186 S N 8.342 124.182 115.700 0.233 0.000 2.080 186 S HA 0.324 4.794 4.470 -0.000 0.000 0.162 186 S C -1.632 172.943 174.600 -0.041 0.000 1.618 186 S CA -1.406 56.877 58.200 0.139 0.000 1.200 186 S CB 0.252 63.575 63.200 0.205 0.000 1.135 186 S HN 0.533 nan 8.310 nan 0.000 0.455 187 P HA -0.101 nan 4.420 nan 0.000 0.225 187 P C 0.473 177.674 177.300 -0.166 0.000 1.148 187 P CA 0.966 63.750 63.100 -0.527 0.000 0.779 187 P CB 0.169 31.363 31.700 -0.844 0.000 0.780 188 E N -1.455 118.691 120.200 -0.090 0.000 2.476 188 E HA 0.022 4.372 4.350 -0.000 0.000 0.191 188 E C -0.390 175.906 176.600 -0.507 0.000 1.064 188 E CA 0.152 56.395 56.400 -0.261 0.000 0.866 188 E CB -0.124 29.394 29.700 -0.303 0.000 0.952 188 E HN 0.435 nan 8.360 nan 0.000 0.492 189 Y N -0.278 120.073 120.300 0.086 0.000 2.346 189 Y HA 0.307 4.857 4.550 -0.000 0.000 0.332 189 Y C 0.163 176.222 175.900 0.265 0.000 0.985 189 Y CA -0.577 57.654 58.100 0.217 0.000 1.112 189 Y CB 2.062 40.744 38.460 0.371 0.000 1.170 189 Y HN -0.214 nan 8.280 nan 0.000 0.447 190 S N 2.990 118.863 115.700 0.287 0.000 2.841 190 S HA 0.834 5.304 4.470 -0.000 0.000 0.318 190 S C -1.383 173.178 174.600 -0.065 0.000 1.127 190 S CA -0.576 57.702 58.200 0.129 0.000 0.883 190 S CB 0.815 63.976 63.200 -0.065 0.000 1.271 190 S HN 0.446 nan 8.310 nan 0.000 0.567 191 F N 0.180 119.929 119.950 -0.335 0.000 2.593 191 F HA 0.748 5.275 4.527 -0.000 0.000 0.320 191 F C -0.366 175.364 175.800 -0.116 0.000 1.060 191 F CA -1.174 56.512 58.000 -0.523 0.000 0.940 191 F CB 1.070 39.441 39.000 -1.050 0.000 1.268 191 F HN 0.532 nan 8.300 nan 0.000 0.475 192 R N 2.139 122.753 120.500 0.190 0.000 2.474 192 R HA 0.650 4.990 4.340 -0.000 0.000 0.295 192 R C -1.669 174.821 176.300 0.317 0.000 0.980 192 R CA -0.528 55.652 56.100 0.134 0.000 0.934 192 R CB 1.171 31.616 30.300 0.243 0.000 1.101 192 R HN 0.841 nan 8.270 nan 0.000 0.469 193 F N 0.224 120.252 119.950 0.131 0.000 2.675 193 F HA 0.552 5.079 4.527 -0.000 0.000 0.324 193 F C -1.200 174.721 175.800 0.203 0.000 1.106 193 F CA -1.286 56.841 58.000 0.212 0.000 0.970 193 F CB 1.155 40.211 39.000 0.093 0.000 1.385 193 F HN 0.402 nan 8.300 nan 0.000 0.489 194 N N -0.040 118.931 118.700 0.452 0.000 2.404 194 N HA 0.389 5.129 4.740 -0.000 0.000 0.297 194 N C -1.489 174.283 175.510 0.438 0.000 1.163 194 N CA -0.862 52.369 53.050 0.303 0.000 0.864 194 N CB 1.437 40.047 38.487 0.205 0.000 1.247 194 N HN 0.768 nan 8.380 nan 0.000 0.510 195 D N -0.609 120.020 120.400 0.382 0.000 2.539 195 D HA 0.112 4.752 4.640 -0.000 0.000 0.280 195 D C 0.590 177.039 176.300 0.247 0.000 1.208 195 D CA -0.484 53.744 54.000 0.380 0.000 1.088 195 D CB -0.081 41.003 40.800 0.474 0.000 1.149 195 D HN 0.572 nan 8.370 nan 0.000 0.596 196 N N -0.743 118.082 118.700 0.208 0.000 2.192 196 N HA -0.200 4.540 4.740 -0.000 0.000 0.188 196 N C 0.688 176.272 175.510 0.124 0.000 1.013 196 N CA 1.712 54.853 53.050 0.151 0.000 0.863 196 N CB -0.526 38.039 38.487 0.131 0.000 0.990 196 N HN 0.358 nan 8.380 nan 0.000 0.430 197 S N -1.682 114.094 115.700 0.127 0.000 2.592 197 S HA 0.407 4.877 4.470 -0.000 0.000 0.243 197 S C 0.253 174.898 174.600 0.075 0.000 1.160 197 S CA -0.720 57.534 58.200 0.091 0.000 1.145 197 S CB 0.017 63.264 63.200 0.079 0.000 0.909 197 S HN 0.083 nan 8.310 nan 0.000 0.487 198 M N 0.509 120.160 119.600 0.085 0.000 2.537 198 M HA -0.178 4.301 4.480 -0.000 0.000 0.205 198 M C -0.783 175.516 176.300 -0.002 0.000 0.450 198 M CA 0.579 55.910 55.300 0.051 0.000 0.553 198 M CB -2.885 29.734 32.600 0.032 0.000 2.046 198 M HN 0.629 nan 8.290 nan 0.000 0.797 199 N N 0.680 119.377 118.700 -0.005 0.000 2.492 199 N HA 0.451 5.191 4.740 -0.000 0.000 0.289 199 N C -0.281 175.029 175.510 -0.332 0.000 1.133 199 N CA -0.463 52.474 53.050 -0.188 0.000 0.961 199 N CB 1.036 39.406 38.487 -0.195 0.000 1.186 199 N HN 0.207 nan 8.380 nan 0.000 0.493 200 E N 1.208 121.084 120.200 -0.541 0.000 2.151 200 E HA 0.382 4.732 4.350 -0.000 0.000 0.275 200 E C -1.033 175.031 176.600 -0.893 0.000 0.936 200 E CA -0.398 55.687 56.400 -0.525 0.000 0.777 200 E CB 1.264 30.775 29.700 -0.315 0.000 1.108 200 E HN 0.322 nan 8.360 nan 0.000 0.401 201 F N 1.581 121.171 119.950 -0.600 0.000 2.598 201 F HA 0.468 4.995 4.527 -0.000 0.000 0.327 201 F C 0.005 175.287 175.800 -0.863 0.000 1.057 201 F CA -1.133 56.410 58.000 -0.762 0.000 0.957 201 F CB 1.139 39.568 39.000 -0.951 0.000 1.278 201 F HN 0.233 nan 8.300 nan 0.000 0.484 202 I N 1.523 121.851 120.570 -0.404 0.000 2.404 202 I HA 0.226 4.396 4.170 -0.000 0.000 0.293 202 I C -0.268 175.718 176.117 -0.219 0.000 0.992 202 I CA -0.857 60.228 61.300 -0.359 0.000 1.149 202 I CB 1.423 39.188 38.000 -0.392 0.000 1.315 202 I HN 0.560 nan 8.210 nan 0.000 0.446 203 Q N 4.829 124.468 119.800 -0.269 0.000 2.274 203 Q HA -0.012 4.327 4.340 -0.000 0.000 0.280 203 Q C -0.299 175.633 176.000 -0.114 0.000 1.047 203 Q CA 0.407 56.055 55.803 -0.259 0.000 0.907 203 Q CB 0.366 28.457 28.738 -1.079 0.000 1.171 203 Q HN 0.453 nan 8.270 nan 0.000 0.381 204 D N 4.903 125.311 120.400 0.014 0.000 2.383 204 D HA 0.070 4.709 4.640 -0.000 0.000 0.252 204 D C -1.809 174.508 176.300 0.029 0.000 1.166 204 D CA -1.863 52.203 54.000 0.110 0.000 0.879 204 D CB 1.408 42.282 40.800 0.124 0.000 1.164 204 D HN 0.442 nan 8.370 nan 0.000 0.462 205 P HA -0.120 nan 4.420 nan 0.000 0.216 205 P C 0.922 178.314 177.300 0.154 0.000 1.150 205 P CA 1.615 64.774 63.100 0.098 0.000 0.837 205 P CB 0.174 31.879 31.700 0.008 0.000 0.786 206 A N -0.906 121.968 122.820 0.090 0.000 1.933 206 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 206 A C 2.109 179.594 177.584 -0.164 0.000 1.175 206 A CA 1.354 53.378 52.037 -0.022 0.000 0.628 206 A CB -1.597 17.387 19.000 -0.026 0.000 0.814 206 A HN 0.140 nan 8.150 nan 0.000 0.444 207 L N -0.329 120.811 121.223 -0.138 0.000 2.056 207 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 207 L C 2.537 179.361 176.870 -0.077 0.000 1.078 207 L CA 2.699 57.431 54.840 -0.180 0.000 0.749 207 L CB -0.963 41.009 42.059 -0.145 0.000 0.901 207 L HN 0.376 nan 8.230 nan 0.000 0.433 208 T N -0.265 114.302 114.554 0.021 0.000 2.708 208 T HA -0.195 4.154 4.350 -0.000 0.000 0.266 208 T C 1.798 176.527 174.700 0.049 0.000 1.037 208 T CA 1.629 63.804 62.100 0.124 0.000 1.146 208 T CB -0.446 68.575 68.868 0.255 0.000 0.865 208 T HN 0.266 nan 8.240 nan 0.000 0.435 209 L N 0.985 122.158 121.223 -0.083 0.000 2.042 209 L HA 0.008 4.348 4.340 -0.000 0.000 0.210 209 L C 2.317 179.008 176.870 -0.298 0.000 1.076 209 L CA 1.750 56.374 54.840 -0.360 0.000 0.749 209 L CB -0.663 41.008 42.059 -0.646 0.000 0.893 209 L HN 0.259 nan 8.230 nan 0.000 0.432 210 M N -1.722 117.708 119.600 -0.283 0.000 2.202 210 M HA -0.247 4.233 4.480 -0.000 0.000 0.262 210 M C 2.288 178.432 176.300 -0.260 0.000 1.063 210 M CA 1.812 56.923 55.300 -0.315 0.000 1.097 210 M CB -0.688 31.697 32.600 -0.358 0.000 1.382 210 M HN 0.440 nan 8.290 nan 0.000 0.413 211 H N 0.730 119.654 119.070 -0.242 0.000 2.321 211 H HA -0.135 4.421 4.556 -0.000 0.000 0.300 211 H C 1.953 177.083 175.328 -0.329 0.000 1.087 211 H CA 1.865 57.758 56.048 -0.259 0.000 1.319 211 H CB 0.220 29.922 29.762 -0.100 0.000 1.379 211 H HN 0.192 nan 8.280 nan 0.000 0.501 212 E N 0.477 120.635 120.200 -0.070 0.000 2.106 212 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 212 E C 2.566 179.082 176.600 -0.140 0.000 0.984 212 E CA 0.714 57.101 56.400 -0.021 0.000 0.806 212 E CB -0.350 29.378 29.700 0.046 0.000 0.750 212 E HN 0.538 nan 8.360 nan 0.000 0.458 213 L N 0.418 121.501 121.223 -0.234 0.000 2.191 213 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 213 L C 2.397 179.066 176.870 -0.333 0.000 1.103 213 L CA 0.697 55.380 54.840 -0.261 0.000 0.769 213 L CB -0.310 41.550 42.059 -0.331 0.000 0.908 213 L HN 0.109 nan 8.230 nan 0.000 0.438 214 I N -1.372 118.925 120.570 -0.455 0.000 2.233 214 I HA -0.265 3.904 4.170 -0.000 0.000 0.243 214 I C 2.592 178.311 176.117 -0.662 0.000 1.093 214 I CA 0.822 61.760 61.300 -0.605 0.000 1.380 214 I CB -0.518 37.091 38.000 -0.651 0.000 1.067 214 I HN 0.287 nan 8.210 nan 0.000 0.413 215 H N 0.561 119.333 119.070 -0.497 0.000 2.352 215 H HA -0.123 4.433 4.556 -0.000 0.000 0.299 215 H C 2.611 177.831 175.328 -0.179 0.000 1.097 215 H CA 1.557 57.411 56.048 -0.324 0.000 1.311 215 H CB -0.391 29.266 29.762 -0.176 0.000 1.377 215 H HN 0.225 nan 8.280 nan 0.000 0.504 216 S N 0.514 116.200 115.700 -0.024 0.000 2.382 216 S HA -0.119 4.351 4.470 -0.000 0.000 0.228 216 S C 2.280 176.890 174.600 0.017 0.000 1.027 216 S CA 0.955 59.157 58.200 0.004 0.000 0.991 216 S CB -0.328 62.864 63.200 -0.013 0.000 0.823 216 S HN 0.201 nan 8.310 nan 0.000 0.469 217 L N 1.403 122.590 121.223 -0.059 0.000 2.056 217 L HA -0.062 4.278 4.340 -0.000 0.000 0.207 217 L C 1.967 178.949 176.870 0.186 0.000 1.078 217 L CA 1.847 56.708 54.840 0.035 0.000 0.749 217 L CB -0.665 41.335 42.059 -0.098 0.000 0.901 217 L HN 0.403 nan 8.230 nan 0.000 0.433 218 H N -1.369 117.701 119.070 0.000 0.000 2.353 218 H HA -0.098 4.458 4.556 -0.000 0.000 0.300 218 H C 2.054 177.436 175.328 0.091 0.000 1.090 218 H CA 0.601 56.648 56.048 -0.001 0.000 1.327 218 H CB -0.190 29.567 29.762 -0.009 0.000 1.383 218 H HN 0.544 nan 8.280 nan 0.000 0.508 219 G N 0.924 109.851 108.800 0.211 0.000 2.433 219 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.216 219 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.216 219 G C 1.649 176.645 174.900 0.160 0.000 1.186 219 G CA 0.562 45.753 45.100 0.151 0.000 0.779 219 G HN 0.211 nan 8.290 nan 0.000 0.543 220 L N -1.096 120.220 121.223 0.155 0.000 2.127 220 L HA -0.098 4.242 4.340 -0.000 0.000 0.211 220 L C 2.360 179.276 176.870 0.076 0.000 1.089 220 L CA 0.854 55.761 54.840 0.112 0.000 0.757 220 L CB -0.294 41.818 42.059 0.088 0.000 0.899 220 L HN 0.209 nan 8.230 nan 0.000 0.434 221 Y N -0.086 120.275 120.300 0.102 0.000 2.466 221 Y HA 0.190 4.739 4.550 -0.000 0.000 0.272 221 Y C 1.662 177.705 175.900 0.238 0.000 1.169 221 Y CA 0.272 58.453 58.100 0.135 0.000 1.285 221 Y CB 0.020 38.545 38.460 0.107 0.000 1.078 221 Y HN 0.214 nan 8.280 nan 0.000 0.523 222 G N 0.816 109.784 108.800 0.279 0.000 2.338 222 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.296 222 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.296 222 G C 0.753 175.760 174.900 0.178 0.000 1.040 222 G CA 0.428 45.655 45.100 0.212 0.000 1.004 222 G HN 0.563 nan 8.290 nan 0.000 0.509 223 A N -0.921 121.990 122.820 0.152 0.000 2.430 223 A HA 0.449 4.769 4.320 -0.000 0.000 0.243 223 A C 1.777 179.385 177.584 0.040 0.000 1.254 223 A CA 0.909 52.995 52.037 0.082 0.000 0.914 223 A CB 0.043 19.059 19.000 0.027 0.000 0.998 223 A HN 0.443 nan 8.150 nan 0.000 0.515 224 K N -0.081 120.339 120.400 0.033 0.000 2.487 224 K HA 0.026 4.346 4.320 -0.000 0.000 0.192 224 K C 1.890 178.453 176.600 -0.062 0.000 1.027 224 K CA 0.496 56.786 56.287 0.005 0.000 1.054 224 K CB 0.022 32.532 32.500 0.016 0.000 0.824 224 K HN 0.454 nan 8.250 nan 0.000 0.510 225 G N 1.778 110.515 108.800 -0.104 0.000 2.469 225 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.219 225 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.219 225 G C 1.342 176.145 174.900 -0.161 0.000 1.150 225 G CA 0.682 45.682 45.100 -0.167 0.000 0.763 225 G HN 0.103 nan 8.290 nan 0.000 0.561 226 I N 1.218 121.673 120.570 -0.191 0.000 2.810 226 I HA -0.008 4.162 4.170 -0.000 0.000 0.262 226 I C 3.090 178.979 176.117 -0.381 0.000 1.131 226 I CA 1.660 62.732 61.300 -0.380 0.000 1.453 226 I CB -1.204 36.534 38.000 -0.436 0.000 1.161 226 I HN 0.325 nan 8.210 nan 0.000 0.444 227 T N -0.922 113.520 114.554 -0.187 0.000 2.759 227 T HA -0.165 4.185 4.350 -0.000 0.000 0.269 227 T C 1.655 176.347 174.700 -0.014 0.000 1.042 227 T CA 1.986 64.040 62.100 -0.076 0.000 1.140 227 T CB -1.091 67.784 68.868 0.011 0.000 0.864 227 T HN 0.398 nan 8.240 nan 0.000 0.455 228 T N -1.784 112.754 114.554 -0.027 0.000 3.107 228 T HA 0.317 4.667 4.350 -0.000 0.000 0.249 228 T C 1.566 176.276 174.700 0.018 0.000 1.096 228 T CA 0.114 62.217 62.100 0.006 0.000 1.012 228 T CB 0.013 68.875 68.868 -0.010 0.000 0.977 228 T HN 0.493 nan 8.240 nan 0.000 0.527 229 K N -0.347 120.045 120.400 -0.013 0.000 2.172 229 K HA 0.120 4.440 4.320 -0.000 0.000 0.203 229 K C -0.281 176.451 176.600 0.221 0.000 1.040 229 K CA 0.030 56.350 56.287 0.055 0.000 0.974 229 K CB 0.267 32.754 32.500 -0.021 0.000 0.857 229 K HN 0.249 nan 8.250 nan 0.000 0.464 230 Y N 2.152 122.467 120.300 0.025 0.000 2.377 230 Y HA 0.114 4.664 4.550 -0.000 0.000 0.330 230 Y C 0.539 176.453 175.900 0.025 0.000 1.108 230 Y CA -0.691 57.418 58.100 0.016 0.000 1.308 230 Y CB 0.582 39.044 38.460 0.003 0.000 1.216 230 Y HN 0.130 nan 8.280 nan 0.000 0.518 231 T N 1.227 115.881 114.554 0.167 0.000 2.924 231 T HA 0.702 5.052 4.350 -0.000 0.000 0.291 231 T C -0.738 173.984 174.700 0.037 0.000 1.045 231 T CA -0.970 61.198 62.100 0.113 0.000 1.015 231 T CB 1.660 70.591 68.868 0.105 0.000 1.103 231 T HN 0.231 nan 8.240 nan 0.000 0.496 232 I N 3.852 124.433 120.570 0.019 0.000 2.307 232 I HA 0.284 4.454 4.170 -0.000 0.000 0.289 232 I C 1.409 177.536 176.117 0.016 0.000 1.021 232 I CA -0.398 60.862 61.300 -0.065 0.000 1.224 232 I CB 0.527 38.370 38.000 -0.262 0.000 1.376 232 I HN 1.028 nan 8.210 nan 0.000 0.470 246 T N 1.975 116.652 114.554 0.206 0.000 2.840 246 T HA 0.433 4.783 4.350 -0.000 0.000 0.287 246 T C -0.210 174.688 174.700 0.329 0.000 0.991 246 T CA -0.702 61.571 62.100 0.289 0.000 0.964 246 T CB 0.918 70.044 68.868 0.430 0.000 0.954 246 T HN 0.515 nan 8.240 nan 0.000 0.438 247 N N 2.580 121.418 118.700 0.231 0.000 2.353 247 N HA -0.007 4.733 4.740 -0.000 0.000 0.248 247 N C 1.794 177.496 175.510 0.321 0.000 1.240 247 N CA -0.032 53.141 53.050 0.206 0.000 0.862 247 N CB 0.686 39.245 38.487 0.121 0.000 1.086 247 N HN 0.738 nan 8.380 nan 0.000 0.453 248 I N -1.420 119.303 120.570 0.255 0.000 2.756 248 I HA -0.156 4.014 4.170 -0.000 0.000 0.262 248 I C 1.770 178.074 176.117 0.312 0.000 1.225 248 I CA 1.131 62.605 61.300 0.290 0.000 1.472 248 I CB -0.181 37.905 38.000 0.143 0.000 1.094 248 I HN 0.380 nan 8.210 nan 0.000 0.454 249 E N 2.132 122.466 120.200 0.223 0.000 2.160 249 E HA -0.244 4.106 4.350 -0.000 0.000 0.195 249 E C 1.956 178.724 176.600 0.280 0.000 0.991 249 E CA 1.601 58.133 56.400 0.220 0.000 0.810 249 E CB -0.101 29.673 29.700 0.124 0.000 0.742 249 E HN 0.564 nan 8.360 nan 0.000 0.466 250 E N -0.600 119.722 120.200 0.203 0.000 2.076 250 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 250 E C 1.952 178.519 176.600 -0.055 0.000 0.979 250 E CA 0.777 57.155 56.400 -0.038 0.000 0.807 250 E CB -0.431 29.032 29.700 -0.396 0.000 0.761 250 E HN 0.396 nan 8.360 nan 0.000 0.454 251 F N 0.943 120.956 119.950 0.106 0.000 2.293 251 F HA -0.042 4.485 4.527 -0.000 0.000 0.300 251 F C 2.352 178.262 175.800 0.183 0.000 1.086 251 F CA 0.584 58.684 58.000 0.168 0.000 1.375 251 F CB -0.496 38.580 39.000 0.126 0.000 1.045 251 F HN -0.057 nan 8.300 nan 0.000 0.516 252 L N -0.935 120.485 121.223 0.327 0.000 2.156 252 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 252 L C 2.222 179.239 176.870 0.245 0.000 1.095 252 L CA 1.236 56.224 54.840 0.247 0.000 0.770 252 L CB -0.752 41.427 42.059 0.199 0.000 0.914 252 L HN 0.107 nan 8.230 nan 0.000 0.439 253 T N -0.912 113.751 114.554 0.181 0.000 2.978 253 T HA -0.110 4.240 4.350 -0.000 0.000 0.262 253 T C 1.508 176.223 174.700 0.025 0.000 1.063 253 T CA 0.765 62.825 62.100 -0.067 0.000 1.140 253 T CB -0.134 68.360 68.868 -0.623 0.000 0.886 253 T HN 0.157 nan 8.240 nan 0.000 0.470 254 F N 1.665 121.682 119.950 0.111 0.000 2.128 254 F HA 0.277 4.804 4.527 -0.000 0.000 0.295 254 F C 1.696 177.602 175.800 0.177 0.000 1.100 254 F CA 1.211 59.333 58.000 0.202 0.000 1.260 254 F CB -0.591 38.493 39.000 0.141 0.000 1.009 254 F HN 0.357 nan 8.300 nan 0.000 0.476 255 G N -0.277 108.642 108.800 0.198 0.000 2.498 255 G HA2 0.123 4.083 3.960 -0.000 0.000 0.251 255 G HA3 0.123 4.083 3.960 -0.000 0.000 0.251 255 G C 0.856 175.753 174.900 -0.004 0.000 1.170 255 G CA 0.141 45.298 45.100 0.095 0.000 0.944 255 G HN 1.493 nan 8.290 nan 0.000 0.567 256 G N -1.804 106.774 108.800 -0.369 0.000 2.594 256 G HA2 0.025 3.985 3.960 -0.000 0.000 0.297 256 G HA3 0.025 3.985 3.960 -0.000 0.000 0.297 256 G C 1.703 176.376 174.900 -0.379 0.000 1.273 256 G CA 2.944 47.420 45.100 -1.040 0.000 0.974 256 G HN 2.634 nan 8.290 nan 0.000 0.552 257 T N -2.242 112.176 114.554 -0.227 0.000 3.035 257 T HA 0.060 4.410 4.350 -0.000 0.000 0.268 257 T C 1.616 176.362 174.700 0.076 0.000 1.109 257 T CA 1.771 63.839 62.100 -0.054 0.000 1.119 257 T CB -0.099 68.761 68.868 -0.013 0.000 0.900 257 T HN 0.420 nan 8.240 nan 0.000 0.503 258 D N 1.289 121.803 120.400 0.190 0.000 2.311 258 D HA 0.020 4.660 4.640 -0.000 0.000 0.212 258 D C 1.707 178.186 176.300 0.298 0.000 0.972 258 D CA 0.490 54.703 54.000 0.356 0.000 0.887 258 D CB -0.252 40.849 40.800 0.501 0.000 0.915 258 D HN 0.435 nan 8.370 nan 0.000 0.497 259 L N 0.150 121.472 121.223 0.165 0.000 2.341 259 L HA -0.014 4.325 4.340 -0.000 0.000 0.214 259 L C 1.833 178.736 176.870 0.055 0.000 1.115 259 L CA 0.306 55.212 54.840 0.111 0.000 0.820 259 L CB -0.199 41.903 42.059 0.071 0.000 0.944 259 L HN -0.033 nan 8.230 nan 0.000 0.452 260 N N 0.645 119.370 118.700 0.042 0.000 2.289 260 N HA -0.147 4.593 4.740 -0.000 0.000 0.184 260 N C 1.739 177.247 175.510 -0.005 0.000 1.016 260 N CA 1.269 54.328 53.050 0.015 0.000 0.872 260 N CB -0.079 38.416 38.487 0.013 0.000 0.973 260 N HN 0.252 nan 8.380 nan 0.000 0.433 261 I N 1.068 121.629 120.570 -0.015 0.000 2.252 261 I HA -0.147 4.023 4.170 -0.000 0.000 0.245 261 I C 0.515 176.569 176.117 -0.106 0.000 1.102 261 I CA 0.409 61.652 61.300 -0.095 0.000 1.385 261 I CB -0.455 37.405 38.000 -0.233 0.000 1.064 261 I HN -0.052 nan 8.210 nan 0.000 0.414 262 I N 1.508 122.034 120.570 -0.074 0.000 2.587 262 I HA -0.015 4.155 4.170 -0.000 0.000 0.284 262 I C 1.075 177.179 176.117 -0.023 0.000 1.134 262 I CA 0.230 61.504 61.300 -0.043 0.000 1.410 262 I CB -0.342 37.658 38.000 -0.001 0.000 1.392 262 I HN 0.217 nan 8.210 nan 0.000 0.545 263 T N 1.437 115.978 114.554 -0.022 0.000 2.849 263 T HA 0.198 4.548 4.350 -0.000 0.000 0.284 263 T C 1.327 176.027 174.700 0.000 0.000 1.004 263 T CA -0.163 61.926 62.100 -0.018 0.000 1.021 263 T CB 1.034 69.884 68.868 -0.031 0.000 1.013 263 T HN 0.663 nan 8.240 nan 0.000 0.527 264 S N 1.012 116.709 115.700 -0.005 0.000 2.419 264 S HA -0.066 4.403 4.470 -0.000 0.000 0.233 264 S C 2.321 176.926 174.600 0.008 0.000 1.016 264 S CA 0.547 58.744 58.200 -0.003 0.000 0.974 264 S CB -1.057 62.134 63.200 -0.015 0.000 0.786 264 S HN 1.013 nan 8.310 nan 0.000 0.492 265 A N 1.857 124.683 122.820 0.010 0.000 1.873 265 A HA -0.106 4.214 4.320 -0.000 0.000 0.215 265 A C 2.365 179.999 177.584 0.084 0.000 1.186 265 A CA 1.453 53.505 52.037 0.025 0.000 0.616 265 A CB -0.773 18.227 19.000 -0.001 0.000 0.823 265 A HN 0.631 nan 8.150 nan 0.000 0.442 266 Q N -0.347 119.516 119.800 0.105 0.000 2.050 266 Q HA -0.115 4.225 4.340 -0.000 0.000 0.202 266 Q C 2.445 178.538 176.000 0.155 0.000 0.980 266 Q CA 1.747 57.697 55.803 0.244 0.000 0.840 266 Q CB -0.273 28.606 28.738 0.235 0.000 0.898 266 Q HN 0.605 nan 8.270 nan 0.000 0.424 267 S N 0.947 116.695 115.700 0.080 0.000 2.400 267 S HA -0.151 4.318 4.470 -0.000 0.000 0.232 267 S C 1.620 176.265 174.600 0.075 0.000 1.025 267 S CA 0.975 59.208 58.200 0.056 0.000 0.993 267 S CB -0.271 62.947 63.200 0.030 0.000 0.808 267 S HN 0.346 nan 8.310 nan 0.000 0.478 268 N N 0.863 119.595 118.700 0.053 0.000 2.216 268 N HA -0.092 4.647 4.740 -0.000 0.000 0.183 268 N C 0.814 176.378 175.510 0.090 0.000 1.017 268 N CA 1.012 54.084 53.050 0.038 0.000 0.861 268 N CB -0.133 38.358 38.487 0.006 0.000 0.986 268 N HN 0.304 nan 8.380 nan 0.000 0.428 269 D N 0.942 121.406 120.400 0.106 0.000 2.219 269 D HA -0.075 4.565 4.640 -0.000 0.000 0.205 269 D C 2.009 178.341 176.300 0.053 0.000 0.970 269 D CA 0.316 54.375 54.000 0.098 0.000 0.851 269 D CB 0.060 40.965 40.800 0.175 0.000 0.943 269 D HN 0.310 nan 8.370 nan 0.000 0.488 270 I N 0.089 120.702 120.570 0.071 0.000 2.133 270 I HA -0.252 3.918 4.170 -0.000 0.000 0.238 270 I C 2.340 178.581 176.117 0.206 0.000 1.074 270 I CA 0.930 62.290 61.300 0.100 0.000 1.342 270 I CB -1.409 36.665 38.000 0.122 0.000 1.053 270 I HN 0.023 nan 8.210 nan 0.000 0.404 271 Y N 2.345 122.672 120.300 0.045 0.000 2.030 271 Y HA -0.347 4.203 4.550 -0.000 0.000 0.274 271 Y C 2.920 178.798 175.900 -0.036 0.000 1.153 271 Y CA 2.959 60.941 58.100 -0.195 0.000 1.115 271 Y CB -0.676 37.500 38.460 -0.473 0.000 0.969 271 Y HN 0.132 nan 8.280 nan 0.000 0.488 272 T N 1.045 115.711 114.554 0.188 0.000 2.597 272 T HA -0.283 4.067 4.350 -0.000 0.000 0.267 272 T C 1.699 176.378 174.700 -0.036 0.000 1.053 272 T CA 1.817 63.965 62.100 0.079 0.000 1.165 272 T CB -0.568 68.347 68.868 0.079 0.000 0.863 272 T HN 0.449 nan 8.240 nan 0.000 0.427 273 N N 0.892 119.588 118.700 -0.008 0.000 2.120 273 N HA -0.061 4.679 4.740 -0.000 0.000 0.188 273 N C 1.866 177.336 175.510 -0.066 0.000 1.024 273 N CA 0.869 53.902 53.050 -0.027 0.000 0.852 273 N CB -0.403 38.075 38.487 -0.015 0.000 1.003 273 N HN 0.189 nan 8.380 nan 0.000 0.424 274 L N 1.246 122.431 121.223 -0.064 0.000 2.046 274 L HA -0.074 4.265 4.340 -0.000 0.000 0.208 274 L C 2.163 178.839 176.870 -0.324 0.000 1.077 274 L CA 1.126 55.878 54.840 -0.148 0.000 0.747 274 L CB -0.822 41.216 42.059 -0.035 0.000 0.896 274 L HN 0.064 nan 8.230 nan 0.000 0.432 275 L N 0.046 121.038 121.223 -0.386 0.000 2.012 275 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 275 L C 2.558 179.202 176.870 -0.377 0.000 1.073 275 L CA 2.204 56.569 54.840 -0.791 0.000 0.748 275 L CB -1.312 40.129 42.059 -1.030 0.000 0.891 275 L HN 0.296 nan 8.230 nan 0.000 0.431 276 A N -0.873 121.810 122.820 -0.229 0.000 1.948 276 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 276 A C 2.020 179.556 177.584 -0.080 0.000 1.177 276 A CA 2.103 54.067 52.037 -0.122 0.000 0.636 276 A CB -0.876 18.083 19.000 -0.067 0.000 0.815 276 A HN 0.607 nan 8.150 nan 0.000 0.449 277 D N -1.580 118.783 120.400 -0.062 0.000 2.183 277 D HA -0.105 4.535 4.640 -0.000 0.000 0.203 277 D C 1.562 177.879 176.300 0.029 0.000 0.969 277 D CA 1.100 55.081 54.000 -0.031 0.000 0.842 277 D CB -0.273 40.526 40.800 -0.002 0.000 0.957 277 D HN 0.548 nan 8.370 nan 0.000 0.484 278 Y N 1.702 121.891 120.300 -0.186 0.000 2.314 278 Y HA -0.039 4.511 4.550 -0.000 0.000 0.293 278 Y C 2.227 177.999 175.900 -0.213 0.000 1.129 278 Y CA 0.343 58.325 58.100 -0.196 0.000 1.201 278 Y CB -0.167 38.320 38.460 0.045 0.000 0.999 278 Y HN -0.072 nan 8.280 nan 0.000 0.541 279 K N 0.050 120.437 120.400 -0.021 0.000 2.062 279 K HA -0.125 4.195 4.320 -0.000 0.000 0.205 279 K C 2.039 178.598 176.600 -0.069 0.000 1.051 279 K CA 0.645 56.901 56.287 -0.051 0.000 0.941 279 K CB -0.174 32.286 32.500 -0.067 0.000 0.719 279 K HN 0.078 nan 8.250 nan 0.000 0.440 280 K N 1.789 122.139 120.400 -0.084 0.000 2.032 280 K HA -0.052 4.268 4.320 -0.000 0.000 0.209 280 K C 2.169 178.688 176.600 -0.135 0.000 1.048 280 K CA 1.180 57.418 56.287 -0.080 0.000 0.927 280 K CB -0.430 32.028 32.500 -0.071 0.000 0.712 280 K HN 0.147 nan 8.250 nan 0.000 0.441 281 I N 0.597 120.991 120.570 -0.292 0.000 2.226 281 I HA -0.267 3.903 4.170 -0.000 0.000 0.245 281 I C 2.414 178.311 176.117 -0.366 0.000 1.100 281 I CA 1.082 62.084 61.300 -0.496 0.000 1.374 281 I CB -0.383 37.016 38.000 -1.002 0.000 1.057 281 I HN 0.104 nan 8.210 nan 0.000 0.413 282 A N 1.097 123.769 122.820 -0.245 0.000 1.865 282 A HA -0.280 4.040 4.320 -0.000 0.000 0.217 282 A C 2.493 180.089 177.584 0.020 0.000 1.191 282 A CA 2.608 54.596 52.037 -0.081 0.000 0.623 282 A CB -1.086 17.922 19.000 0.014 0.000 0.826 282 A HN 0.532 nan 8.150 nan 0.000 0.444 283 S N -0.584 115.120 115.700 0.008 0.000 2.442 283 S HA -0.154 4.316 4.470 -0.000 0.000 0.236 283 S C 1.825 176.449 174.600 0.040 0.000 1.007 283 S CA 1.571 59.794 58.200 0.039 0.000 0.965 283 S CB -0.234 62.977 63.200 0.018 0.000 0.773 283 S HN 0.629 nan 8.310 nan 0.000 0.504 284 K N 0.487 120.890 120.400 0.005 0.000 2.067 284 K HA 0.118 4.438 4.320 -0.000 0.000 0.203 284 K C 2.111 178.766 176.600 0.091 0.000 1.048 284 K CA 0.930 57.239 56.287 0.037 0.000 0.954 284 K CB -0.323 32.187 32.500 0.017 0.000 0.737 284 K HN 0.355 nan 8.250 nan 0.000 0.444 285 L N 1.392 122.663 121.223 0.081 0.000 2.187 285 L HA -0.109 4.231 4.340 -0.000 0.000 0.213 285 L C 1.776 178.780 176.870 0.223 0.000 1.100 285 L CA 1.656 56.599 54.840 0.173 0.000 0.765 285 L CB -0.391 41.694 42.059 0.043 0.000 0.904 285 L HN 0.060 nan 8.230 nan 0.000 0.437 286 S N -0.783 115.070 115.700 0.255 0.000 2.474 286 S HA -0.119 4.351 4.470 -0.000 0.000 0.235 286 S C 1.735 176.414 174.600 0.132 0.000 0.997 286 S CA 1.102 59.461 58.200 0.264 0.000 0.949 286 S CB -0.182 63.130 63.200 0.188 0.000 0.766 286 S HN 0.514 nan 8.310 nan 0.000 0.517 287 K N 0.715 121.168 120.400 0.089 0.000 2.361 287 K HA 0.182 4.502 4.320 -0.000 0.000 0.194 287 K C -0.100 176.500 176.600 0.000 0.000 1.032 287 K CA -0.034 56.276 56.287 0.039 0.000 1.048 287 K CB 0.442 32.960 32.500 0.030 0.000 0.842 287 K HN 0.080 nan 8.250 nan 0.000 0.526 288 V N 3.336 123.234 119.914 -0.027 0.000 2.509 288 V HA -0.092 4.027 4.120 -0.000 0.000 0.297 288 V C 0.559 176.578 176.094 -0.125 0.000 1.014 288 V CA 0.122 62.322 62.300 -0.166 0.000 1.127 288 V CB 0.129 31.697 31.823 -0.425 0.000 0.925 288 V HN 0.318 nan 8.190 nan 0.000 0.480 289 Q N 4.034 123.765 119.800 -0.114 0.000 2.394 289 Q HA -0.095 4.245 4.340 -0.000 0.000 0.347 289 Q C 0.845 176.818 176.000 -0.045 0.000 1.144 289 Q CA 1.219 56.984 55.803 -0.064 0.000 1.050 289 Q CB 0.760 29.466 28.738 -0.054 0.000 1.188 289 Q HN 0.765 nan 8.270 nan 0.000 0.406 290 V N 0.575 120.480 119.914 -0.014 0.000 3.506 290 V HA 0.031 4.151 4.120 -0.000 0.000 0.263 290 V C 1.822 177.921 176.094 0.009 0.000 1.203 290 V CA 1.214 63.517 62.300 0.004 0.000 1.133 290 V CB -0.005 31.824 31.823 0.010 0.000 0.802 290 V HN 0.744 nan 8.190 nan 0.000 0.459 291 S N 1.694 117.396 115.700 0.003 0.000 2.369 291 S HA -0.250 4.220 4.470 -0.000 0.000 0.225 291 S C 1.233 175.844 174.600 0.019 0.000 1.043 291 S CA 2.033 60.239 58.200 0.009 0.000 1.074 291 S CB -0.770 62.433 63.200 0.005 0.000 0.962 291 S HN 0.771 nan 8.310 nan 0.000 0.433 292 N N 1.002 119.716 118.700 0.023 0.000 2.422 292 N HA 0.299 5.039 4.740 -0.000 0.000 0.266 292 N C -1.858 173.684 175.510 0.052 0.000 1.007 292 N CA -2.009 51.065 53.050 0.039 0.000 0.941 292 N CB 1.894 40.411 38.487 0.050 0.000 1.115 292 N HN 0.238 nan 8.380 nan 0.000 0.492 293 P HA 0.010 nan 4.420 nan 0.000 0.227 293 P C 1.292 178.637 177.300 0.076 0.000 1.161 293 P CA 0.502 63.638 63.100 0.060 0.000 0.788 293 P CB 0.626 32.353 31.700 0.046 0.000 0.822 294 L N 0.133 121.403 121.223 0.078 0.000 2.456 294 L HA 0.008 4.347 4.340 -0.000 0.000 0.224 294 L C 2.136 179.086 176.870 0.132 0.000 1.148 294 L CA 0.674 55.566 54.840 0.088 0.000 0.825 294 L CB -0.564 41.540 42.059 0.076 0.000 0.937 294 L HN 0.028 nan 8.230 nan 0.000 0.450 295 L N -3.713 117.611 121.223 0.169 0.000 2.685 295 L HA 0.187 4.527 4.340 -0.000 0.000 0.233 295 L C 1.074 178.132 176.870 0.312 0.000 1.173 295 L CA 0.157 55.165 54.840 0.280 0.000 0.961 295 L CB -0.405 41.849 42.059 0.324 0.000 1.217 295 L HN 0.148 nan 8.230 nan 0.000 0.478 296 N N 1.251 120.072 118.700 0.202 0.000 2.171 296 N HA -0.026 4.714 4.740 -0.000 0.000 0.184 296 N C -1.012 174.596 175.510 0.163 0.000 1.021 296 N CA 0.956 54.117 53.050 0.186 0.000 0.854 296 N CB -0.484 38.079 38.487 0.126 0.000 0.994 296 N HN 0.317 nan 8.380 nan 0.000 0.426 297 P HA -0.161 nan 4.420 nan 0.000 0.216 297 P C 0.694 177.952 177.300 -0.070 0.000 1.150 297 P CA 1.062 64.159 63.100 -0.005 0.000 0.843 297 P CB 0.015 31.680 31.700 -0.057 0.000 0.787 298 Y N 0.450 120.730 120.300 -0.034 0.000 2.242 298 Y HA -0.139 4.411 4.550 -0.000 0.000 0.291 298 Y C 2.146 177.926 175.900 -0.199 0.000 1.137 298 Y CA 1.398 59.368 58.100 -0.217 0.000 1.181 298 Y CB -0.591 37.752 38.460 -0.195 0.000 0.989 298 Y HN -0.126 nan 8.280 nan 0.000 0.527 299 K N -0.215 120.410 120.400 0.376 0.000 2.063 299 K HA -0.192 4.128 4.320 -0.000 0.000 0.208 299 K C 1.606 178.324 176.600 0.197 0.000 1.048 299 K CA 1.619 58.169 56.287 0.437 0.000 0.928 299 K CB -0.201 32.547 32.500 0.414 0.000 0.713 299 K HN 0.272 nan 8.250 nan 0.000 0.442 300 D N 0.509 120.982 120.400 0.121 0.000 2.123 300 D HA -0.140 4.500 4.640 -0.000 0.000 0.196 300 D C 1.956 178.247 176.300 -0.015 0.000 0.992 300 D CA 0.865 54.911 54.000 0.078 0.000 0.833 300 D CB -0.363 40.466 40.800 0.048 0.000 0.954 300 D HN -0.074 nan 8.370 nan 0.000 0.455 301 V N 0.786 120.592 119.914 -0.180 0.000 2.324 301 V HA -0.261 3.859 4.120 -0.000 0.000 0.250 301 V C 2.104 178.084 176.094 -0.190 0.000 1.060 301 V CA 1.456 63.572 62.300 -0.305 0.000 1.042 301 V CB -0.507 30.946 31.823 -0.617 0.000 0.650 301 V HN 0.082 nan 8.190 nan 0.000 0.450 302 F N -0.027 120.007 119.950 0.141 0.000 2.367 302 F HA 0.022 4.549 4.527 -0.000 0.000 0.298 302 F C 2.353 178.257 175.800 0.173 0.000 1.094 302 F CA 0.930 59.065 58.000 0.224 0.000 1.409 302 F CB -0.699 38.550 39.000 0.415 0.000 1.064 302 F HN 0.225 nan 8.300 nan 0.000 0.528 303 E N 0.609 120.923 120.200 0.191 0.000 2.051 303 E HA -0.191 4.159 4.350 -0.000 0.000 0.192 303 E C 2.343 179.045 176.600 0.171 0.000 0.991 303 E CA 1.200 57.671 56.400 0.117 0.000 0.799 303 E CB -0.089 29.709 29.700 0.162 0.000 0.748 303 E HN 0.282 nan 8.360 nan 0.000 0.449 304 A N 1.441 124.335 122.820 0.124 0.000 1.897 304 A HA -0.157 4.163 4.320 -0.000 0.000 0.215 304 A C 2.106 179.737 177.584 0.079 0.000 1.181 304 A CA 1.516 53.611 52.037 0.097 0.000 0.620 304 A CB -0.452 18.579 19.000 0.053 0.000 0.821 304 A HN 0.210 nan 8.150 nan 0.000 0.443 305 K N -1.291 119.121 120.400 0.020 0.000 2.044 305 K HA -0.196 4.124 4.320 -0.000 0.000 0.210 305 K C 1.162 177.628 176.600 -0.223 0.000 1.049 305 K CA 1.986 58.175 56.287 -0.163 0.000 0.927 305 K CB -0.324 31.946 32.500 -0.383 0.000 0.713 305 K HN 0.579 nan 8.250 nan 0.000 0.443 306 Y N -0.232 120.098 120.300 0.049 0.000 2.468 306 Y HA 0.238 4.788 4.550 -0.000 0.000 0.268 306 Y C 0.964 176.965 175.900 0.169 0.000 1.177 306 Y CA 0.164 58.257 58.100 -0.011 0.000 1.265 306 Y CB 0.777 39.077 38.460 -0.268 0.000 1.103 306 Y HN 0.327 nan 8.280 nan 0.000 0.522 307 G N 1.462 110.425 108.800 0.271 0.000 2.295 307 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.287 307 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.287 307 G C -0.242 174.815 174.900 0.261 0.000 1.055 307 G CA -0.056 45.199 45.100 0.259 0.000 0.922 307 G HN 0.313 nan 8.290 nan 0.000 0.503 308 L N -0.375 120.997 121.223 0.249 0.000 2.357 308 L HA 0.585 4.925 4.340 -0.000 0.000 0.273 308 L C 0.029 177.064 176.870 0.275 0.000 1.080 308 L CA -0.947 54.046 54.840 0.254 0.000 0.803 308 L CB 0.995 43.194 42.059 0.234 0.000 1.174 308 L HN -0.007 nan 8.230 nan 0.000 0.443 309 D N 1.328 121.882 120.400 0.256 0.000 2.228 309 D HA 0.367 5.007 4.640 -0.000 0.000 0.247 309 D C -0.628 175.786 176.300 0.190 0.000 0.995 309 D CA -0.408 53.711 54.000 0.199 0.000 0.903 309 D CB 2.183 43.062 40.800 0.131 0.000 1.205 309 D HN 0.278 nan 8.370 nan 0.000 0.459 310 K N 1.774 122.218 120.400 0.073 0.000 2.413 310 K HA 0.260 4.580 4.320 -0.000 0.000 0.257 310 K C -0.832 175.713 176.600 -0.093 0.000 0.946 310 K CA -0.722 55.481 56.287 -0.140 0.000 0.823 310 K CB 1.016 33.338 32.500 -0.295 0.000 1.109 310 K HN 0.433 nan 8.250 nan 0.000 0.427 311 D N 2.995 123.338 120.400 -0.096 0.000 2.447 311 D HA 0.137 4.777 4.640 -0.000 0.000 0.265 311 D C 1.064 177.327 176.300 -0.062 0.000 1.250 311 D CA -0.261 53.707 54.000 -0.053 0.000 1.046 311 D CB 0.549 41.331 40.800 -0.031 0.000 1.095 311 D HN 0.374 nan 8.370 nan 0.000 0.555 312 A N -0.349 122.449 122.820 -0.035 0.000 1.933 312 A HA -0.119 4.201 4.320 -0.000 0.000 0.218 312 A C 2.023 179.585 177.584 -0.037 0.000 1.175 312 A CA 1.565 53.584 52.037 -0.030 0.000 0.628 312 A CB -0.942 18.049 19.000 -0.016 0.000 0.814 312 A HN 0.470 nan 8.150 nan 0.000 0.444 313 S N -1.302 114.375 115.700 -0.039 0.000 2.607 313 S HA 0.333 4.802 4.470 -0.000 0.000 0.224 313 S C 1.367 175.933 174.600 -0.057 0.000 0.969 313 S CA 0.796 58.974 58.200 -0.036 0.000 0.927 313 S CB -0.163 63.022 63.200 -0.025 0.000 0.772 313 S HN 1.650 nan 8.310 nan 0.000 0.533 314 G N 1.368 110.111 108.800 -0.096 0.000 2.136 314 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.242 314 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.242 314 G C -0.058 174.703 174.900 -0.232 0.000 0.989 314 G CA -0.356 44.648 45.100 -0.159 0.000 0.682 314 G HN 0.421 nan 8.290 nan 0.000 0.522 315 I N 0.520 120.986 120.570 -0.174 0.000 2.396 315 I HA 0.447 4.617 4.170 -0.000 0.000 0.292 315 I C 0.372 176.402 176.117 -0.145 0.000 0.999 315 I CA -1.427 59.804 61.300 -0.115 0.000 1.310 315 I CB 0.706 38.691 38.000 -0.024 0.000 1.404 315 I HN 0.019 nan 8.210 nan 0.000 0.496 316 Y N 3.697 124.026 120.300 0.050 0.000 2.310 316 Y HA 0.429 4.979 4.550 -0.000 0.000 0.326 316 Y C 0.744 176.670 175.900 0.042 0.000 1.151 316 Y CA -0.218 57.918 58.100 0.060 0.000 1.195 316 Y CB 1.513 40.021 38.460 0.079 0.000 1.210 316 Y HN 0.594 nan 8.280 nan 0.000 0.483 317 S N 0.234 116.072 115.700 0.230 0.000 2.556 317 S HA 0.645 5.115 4.470 -0.000 0.000 0.271 317 S C -1.433 173.251 174.600 0.140 0.000 1.135 317 S CA -1.090 57.191 58.200 0.134 0.000 0.858 317 S CB 0.882 64.133 63.200 0.086 0.000 1.114 317 S HN 0.323 nan 8.310 nan 0.000 0.468 318 V N 3.113 123.087 119.914 0.100 0.000 2.637 318 V HA 0.286 4.406 4.120 -0.000 0.000 0.296 318 V C 0.558 176.725 176.094 0.120 0.000 1.046 318 V CA -0.434 61.941 62.300 0.125 0.000 1.066 318 V CB 0.607 32.468 31.823 0.064 0.000 0.968 318 V HN 0.940 nan 8.190 nan 0.000 0.483 319 N N 4.748 123.552 118.700 0.173 0.000 2.437 319 N HA 0.192 4.932 4.740 -0.000 0.000 0.259 319 N C 0.820 176.449 175.510 0.198 0.000 0.983 319 N CA -0.564 52.581 53.050 0.158 0.000 0.937 319 N CB 1.314 39.898 38.487 0.161 0.000 1.122 319 N HN 0.487 nan 8.380 nan 0.000 0.499 320 I N 3.022 123.687 120.570 0.159 0.000 2.264 320 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 320 I C 1.779 178.047 176.117 0.252 0.000 1.111 320 I CA 0.894 62.320 61.300 0.209 0.000 1.382 320 I CB -0.776 37.309 38.000 0.142 0.000 1.060 320 I HN 0.590 nan 8.210 nan 0.000 0.418 321 N N 1.208 120.016 118.700 0.180 0.000 2.084 321 N HA -0.176 4.563 4.740 -0.000 0.000 0.190 321 N C 1.812 177.425 175.510 0.172 0.000 1.030 321 N CA 1.225 54.368 53.050 0.155 0.000 0.849 321 N CB -0.205 38.349 38.487 0.113 0.000 1.012 321 N HN 0.436 nan 8.380 nan 0.000 0.423 322 K N 0.412 120.923 120.400 0.185 0.000 2.009 322 K HA -0.144 4.175 4.320 -0.000 0.000 0.210 322 K C 1.998 178.737 176.600 0.232 0.000 1.049 322 K CA 1.054 57.454 56.287 0.189 0.000 0.929 322 K CB -0.415 32.205 32.500 0.201 0.000 0.714 322 K HN 0.049 nan 8.250 nan 0.000 0.440 323 F N 3.026 123.069 119.950 0.155 0.000 2.063 323 F HA -0.314 4.212 4.527 -0.000 0.000 0.298 323 F C 1.810 177.705 175.800 0.159 0.000 1.109 323 F CA 1.678 59.775 58.000 0.162 0.000 1.212 323 F CB -0.374 38.679 39.000 0.088 0.000 0.973 323 F HN 0.084 nan 8.300 nan 0.000 0.480 324 N N 0.596 119.397 118.700 0.169 0.000 2.205 324 N HA -0.182 4.558 4.740 -0.000 0.000 0.186 324 N C 1.462 177.013 175.510 0.068 0.000 1.015 324 N CA 1.574 54.699 53.050 0.125 0.000 0.862 324 N CB -0.625 37.986 38.487 0.207 0.000 0.986 324 N HN 0.420 nan 8.380 nan 0.000 0.429 325 D N 1.013 121.450 120.400 0.061 0.000 2.117 325 D HA -0.041 4.599 4.640 -0.000 0.000 0.197 325 D C 2.154 178.438 176.300 -0.027 0.000 0.987 325 D CA 0.475 54.493 54.000 0.030 0.000 0.829 325 D CB -0.193 40.635 40.800 0.047 0.000 0.961 325 D HN 0.288 nan 8.370 nan 0.000 0.460 326 I N 0.125 120.666 120.570 -0.050 0.000 2.179 326 I HA -0.260 3.909 4.170 -0.000 0.000 0.242 326 I C 2.279 178.256 176.117 -0.234 0.000 1.088 326 I CA 0.716 61.936 61.300 -0.133 0.000 1.357 326 I CB -0.198 37.785 38.000 -0.028 0.000 1.051 326 I HN -0.108 nan 8.210 nan 0.000 0.409 327 F N 1.849 121.552 119.950 -0.412 0.000 2.102 327 F HA -0.275 4.252 4.527 -0.000 0.000 0.298 327 F C 2.630 178.368 175.800 -0.104 0.000 1.105 327 F CA 1.942 59.761 58.000 -0.302 0.000 1.239 327 F CB -0.257 38.545 39.000 -0.331 0.000 0.991 327 F HN -0.131 nan 8.300 nan 0.000 0.474 328 K N 0.520 120.972 120.400 0.087 0.000 2.074 328 K HA -0.296 4.024 4.320 -0.000 0.000 0.209 328 K C 2.291 178.812 176.600 -0.132 0.000 1.048 328 K CA 1.946 58.249 56.287 0.027 0.000 0.926 328 K CB -0.273 32.245 32.500 0.029 0.000 0.713 328 K HN 0.267 nan 8.250 nan 0.000 0.444 329 K N 0.724 121.011 120.400 -0.189 0.000 2.002 329 K HA -0.119 4.201 4.320 -0.000 0.000 0.209 329 K C 2.193 178.603 176.600 -0.318 0.000 1.048 329 K CA 1.427 57.555 56.287 -0.265 0.000 0.930 329 K CB -0.162 32.215 32.500 -0.204 0.000 0.714 329 K HN 0.145 nan 8.250 nan 0.000 0.438 330 L N -0.143 120.818 121.223 -0.437 0.000 2.042 330 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 330 L C 1.657 178.180 176.870 -0.579 0.000 1.076 330 L CA 1.352 55.837 54.840 -0.592 0.000 0.749 330 L CB -0.247 41.164 42.059 -1.081 0.000 0.893 330 L HN 0.308 nan 8.230 nan 0.000 0.432 331 Y N -2.449 117.706 120.300 -0.241 0.000 2.458 331 Y HA 0.124 4.674 4.550 -0.000 0.000 0.256 331 Y C 2.296 178.132 175.900 -0.106 0.000 1.159 331 Y CA -0.116 57.891 58.100 -0.156 0.000 1.261 331 Y CB 0.075 38.340 38.460 -0.325 0.000 1.119 331 Y HN -0.027 nan 8.280 nan 0.000 0.524 332 S N -0.285 115.339 115.700 -0.127 0.000 2.562 332 S HA 0.085 4.555 4.470 -0.000 0.000 0.221 332 S C -0.119 174.338 174.600 -0.238 0.000 0.975 332 S CA 0.166 58.247 58.200 -0.200 0.000 0.918 332 S CB -0.309 62.695 63.200 -0.327 0.000 0.772 332 S HN 0.104 nan 8.310 nan 0.000 0.531 333 F N 2.721 122.648 119.950 -0.038 0.000 2.405 333 F HA 0.445 4.972 4.527 -0.000 0.000 0.355 333 F C 0.877 176.638 175.800 -0.065 0.000 1.121 333 F CA -0.697 57.259 58.000 -0.073 0.000 1.112 333 F CB 0.967 39.885 39.000 -0.138 0.000 1.126 333 F HN -0.105 nan 8.300 nan 0.000 0.481 334 T N -0.563 114.064 114.554 0.121 0.000 2.868 334 T HA 0.236 4.586 4.350 -0.000 0.000 0.306 334 T C 0.394 175.073 174.700 -0.035 0.000 1.224 334 T CA -0.856 61.265 62.100 0.035 0.000 1.012 334 T CB 1.887 70.800 68.868 0.076 0.000 1.221 334 T HN 0.589 nan 8.240 nan 0.000 0.499 335 Q N -0.023 119.719 119.800 -0.097 0.000 2.084 335 Q HA -0.067 4.272 4.340 -0.000 0.000 0.202 335 Q C 1.631 177.481 176.000 -0.250 0.000 0.978 335 Q CA 1.539 57.246 55.803 -0.160 0.000 0.844 335 Q CB -0.252 28.410 28.738 -0.127 0.000 0.898 335 Q HN 0.728 nan 8.270 nan 0.000 0.426 336 F N 1.884 121.536 119.950 -0.496 0.000 2.046 336 F HA -0.270 4.257 4.527 -0.000 0.000 0.297 336 F C 1.690 177.385 175.800 -0.175 0.000 1.123 336 F CA 2.172 59.940 58.000 -0.386 0.000 1.199 336 F CB -0.339 38.448 39.000 -0.355 0.000 0.972 336 F HN 0.152 nan 8.300 nan 0.000 0.474 337 D N 0.445 120.769 120.400 -0.128 0.000 2.144 337 D HA -0.150 4.489 4.640 -0.000 0.000 0.200 337 D C 2.513 178.739 176.300 -0.123 0.000 0.978 337 D CA 1.316 55.218 54.000 -0.162 0.000 0.833 337 D CB -0.440 40.378 40.800 0.030 0.000 0.961 337 D HN 0.363 nan 8.370 nan 0.000 0.470 338 L N 0.839 122.029 121.223 -0.055 0.000 2.093 338 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 338 L C 2.594 179.484 176.870 0.033 0.000 1.085 338 L CA 0.793 55.665 54.840 0.053 0.000 0.755 338 L CB -0.348 41.709 42.059 -0.004 0.000 0.904 338 L HN -0.032 nan 8.230 nan 0.000 0.435 339 A N -0.344 122.384 122.820 -0.154 0.000 1.940 339 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 339 A C 2.322 179.817 177.584 -0.148 0.000 1.176 339 A CA 2.360 54.285 52.037 -0.187 0.000 0.631 339 A CB -0.819 18.003 19.000 -0.297 0.000 0.814 339 A HN 0.393 nan 8.150 nan 0.000 0.446 340 T N -0.040 114.373 114.554 -0.236 0.000 2.643 340 T HA -0.138 4.211 4.350 -0.000 0.000 0.264 340 T C 1.964 176.639 174.700 -0.041 0.000 1.045 340 T CA 1.822 63.815 62.100 -0.179 0.000 1.155 340 T CB -0.253 68.459 68.868 -0.259 0.000 0.863 340 T HN 0.522 nan 8.240 nan 0.000 0.420 341 K N 0.374 120.767 120.400 -0.011 0.000 2.113 341 K HA -0.050 4.270 4.320 -0.000 0.000 0.208 341 K C 1.696 178.274 176.600 -0.037 0.000 1.047 341 K CA 1.423 57.704 56.287 -0.009 0.000 0.928 341 K CB -0.312 32.199 32.500 0.017 0.000 0.716 341 K HN 0.324 nan 8.250 nan 0.000 0.446 342 F N 0.877 120.782 119.950 -0.075 0.000 2.789 342 F HA 0.053 4.580 4.527 -0.000 0.000 0.300 342 F C 0.004 175.785 175.800 -0.033 0.000 1.132 342 F CA 0.115 58.079 58.000 -0.060 0.000 1.404 342 F CB 0.172 39.126 39.000 -0.078 0.000 1.114 342 F HN -0.024 nan 8.300 nan 0.000 0.584 343 Q N 0.441 120.323 119.800 0.136 0.000 2.460 343 Q HA -0.161 4.179 4.340 -0.000 0.000 0.311 343 Q C -1.138 174.963 176.000 0.167 0.000 1.396 343 Q CA 0.036 55.965 55.803 0.209 0.000 0.838 343 Q CB -1.908 26.948 28.738 0.197 0.000 1.140 343 Q HN 0.139 nan 8.270 nan 0.000 0.415 344 V N 0.574 120.397 119.914 -0.151 0.000 2.735 344 V HA 0.392 4.512 4.120 -0.000 0.000 0.310 344 V C 0.105 175.654 176.094 -0.909 0.000 1.061 344 V CA -1.019 61.024 62.300 -0.428 0.000 0.913 344 V CB 2.161 33.884 31.823 -0.167 0.000 1.005 344 V HN 0.168 nan 8.190 nan 0.000 0.428 345 K N 2.473 122.144 120.400 -1.215 0.000 2.412 345 K HA 0.288 4.608 4.320 -0.000 0.000 0.281 345 K C -0.691 175.725 176.600 -0.306 0.000 1.027 345 K CA 0.335 56.033 56.287 -0.981 0.000 0.989 345 K CB 0.388 32.359 32.500 -0.881 0.000 0.935 345 K HN 0.796 nan 8.250 nan 0.000 0.475 346 C N 6.287 125.456 119.300 -0.219 0.000 2.455 346 C HA 0.599 5.059 4.460 -0.000 0.000 0.320 346 C C -0.300 174.590 174.990 -0.167 0.000 1.226 346 C CA -0.970 57.939 59.018 -0.182 0.000 1.569 346 C CB 0.351 27.993 27.740 -0.162 0.000 2.200 346 C HN 1.075 nan 8.230 nan 0.000 0.491 347 R N 3.916 124.066 120.500 -0.583 0.000 2.707 347 R HA 0.254 4.594 4.340 -0.000 0.000 0.270 347 R C 1.023 177.392 176.300 0.115 0.000 1.083 347 R CA -0.006 55.796 56.100 -0.495 0.000 1.182 347 R CB 0.476 30.206 30.300 -0.951 0.000 1.084 347 R HN 0.771 nan 8.270 nan 0.000 0.528 348 Q N 0.628 120.510 119.800 0.137 0.000 2.061 348 Q HA -0.107 4.233 4.340 -0.000 0.000 0.204 348 Q C 0.176 176.297 176.000 0.203 0.000 0.984 348 Q CA 2.166 58.083 55.803 0.190 0.000 0.846 348 Q CB 0.101 28.926 28.738 0.146 0.000 0.902 348 Q HN 0.744 nan 8.270 nan 0.000 0.421 349 T N -2.224 112.304 114.554 -0.044 0.000 2.883 349 T HA 0.250 4.600 4.350 -0.000 0.000 0.296 349 T C -0.244 173.875 174.700 -0.969 0.000 1.117 349 T CA -0.584 61.293 62.100 -0.373 0.000 1.006 349 T CB 0.486 69.283 68.868 -0.118 0.000 1.191 349 T HN 0.224 nan 8.240 nan 0.000 0.508 350 Y N 3.349 122.756 120.300 -1.489 0.000 2.220 350 Y HA 0.267 4.817 4.550 -0.000 0.000 0.291 350 Y C 0.988 176.577 175.900 -0.517 0.000 1.129 350 Y CA 0.884 58.272 58.100 -1.188 0.000 1.161 350 Y CB 0.028 37.912 38.460 -0.961 0.000 0.997 350 Y HN 0.484 nan 8.280 nan 0.000 0.522 351 I N 1.316 121.624 120.570 -0.437 0.000 2.813 351 I HA 0.289 4.459 4.170 -0.000 0.000 0.287 351 I C 0.870 176.829 176.117 -0.264 0.000 1.196 351 I CA 1.100 62.234 61.300 -0.276 0.000 1.421 351 I CB -0.524 37.440 38.000 -0.061 0.000 1.365 351 I HN 0.456 nan 8.210 nan 0.000 0.591 352 G N 4.996 113.599 108.800 -0.329 0.000 2.375 352 G HA2 -0.017 3.943 3.960 -0.000 0.000 0.663 352 G HA3 -0.017 3.943 3.960 -0.000 0.000 0.663 352 G C -1.196 173.222 174.900 -0.804 0.000 1.391 352 G CA -0.819 43.949 45.100 -0.553 0.000 0.949 352 G HN 0.570 nan 8.290 nan 0.000 0.646 353 Q N 0.115 119.466 119.800 -0.749 0.000 2.314 353 Q HA 0.636 4.975 4.340 -0.000 0.000 0.259 353 Q C -1.260 174.308 176.000 -0.719 0.000 0.951 353 Q CA -0.289 55.189 55.803 -0.542 0.000 0.909 353 Q CB 1.144 29.720 28.738 -0.270 0.000 1.236 353 Q HN 0.485 nan 8.270 nan 0.000 0.444 354 Y N 0.964 121.178 120.300 -0.143 0.000 2.485 354 Y HA 0.382 4.932 4.550 -0.000 0.000 0.345 354 Y C 0.276 176.106 175.900 -0.116 0.000 0.998 354 Y CA -0.866 57.160 58.100 -0.123 0.000 1.059 354 Y CB 1.476 39.805 38.460 -0.219 0.000 1.234 354 Y HN 0.348 nan 8.280 nan 0.000 0.461 355 K N 1.925 122.353 120.400 0.046 0.000 2.234 355 K HA 0.308 4.628 4.320 -0.000 0.000 0.282 355 K C -1.526 174.852 176.600 -0.371 0.000 1.039 355 K CA -0.297 55.901 56.287 -0.148 0.000 0.928 355 K CB 0.434 32.824 32.500 -0.184 0.000 1.039 355 K HN 0.643 nan 8.250 nan 0.000 0.470 356 Y N 2.941 122.867 120.300 -0.624 0.000 2.335 356 Y HA 0.365 4.915 4.550 -0.000 0.000 0.323 356 Y C -0.325 175.060 175.900 -0.859 0.000 1.224 356 Y CA -0.066 57.605 58.100 -0.716 0.000 1.241 356 Y CB 0.869 38.434 38.460 -1.492 0.000 1.235 356 Y HN 0.408 nan 8.280 nan 0.000 0.492 357 F N 0.470 120.410 119.950 -0.017 0.000 2.613 357 F HA 0.393 4.920 4.527 -0.000 0.000 0.310 357 F C -0.345 175.505 175.800 0.084 0.000 1.085 357 F CA -1.483 56.532 58.000 0.026 0.000 0.945 357 F CB 1.826 40.785 39.000 -0.068 0.000 1.298 357 F HN 0.183 nan 8.300 nan 0.000 0.455 358 K N 2.566 123.099 120.400 0.221 0.000 2.249 358 K HA 0.563 4.883 4.320 -0.000 0.000 0.280 358 K C -1.151 175.377 176.600 -0.120 0.000 1.033 358 K CA -0.331 55.880 56.287 -0.126 0.000 0.946 358 K CB 0.630 33.036 32.500 -0.155 0.000 1.005 358 K HN 0.625 nan 8.250 nan 0.000 0.469 359 L N 2.953 124.043 121.223 -0.221 0.000 2.312 359 L HA 0.223 4.563 4.340 -0.000 0.000 0.281 359 L C 0.228 177.036 176.870 -0.102 0.000 1.070 359 L CA -0.728 54.041 54.840 -0.120 0.000 0.805 359 L CB 1.704 43.711 42.059 -0.088 0.000 1.174 359 L HN 0.685 nan 8.230 nan 0.000 0.434 360 S N 1.814 117.486 115.700 -0.046 0.000 2.560 360 S HA -0.044 4.426 4.470 -0.000 0.000 0.284 360 S C 0.435 175.032 174.600 -0.004 0.000 1.327 360 S CA -0.424 57.763 58.200 -0.021 0.000 1.055 360 S CB 0.131 63.332 63.200 0.001 0.000 0.868 360 S HN 0.636 nan 8.310 nan 0.000 0.506 361 N N 1.868 120.564 118.700 -0.006 0.000 1.676 361 N HA -0.146 4.594 4.740 -0.000 0.000 0.320 361 N C 0.558 176.077 175.510 0.015 0.000 1.302 361 N CA 0.356 53.408 53.050 0.003 0.000 0.862 361 N CB -0.316 38.181 38.487 0.017 0.000 1.159 361 N HN 0.608 nan 8.380 nan 0.000 0.496 362 L N 3.303 124.515 121.223 -0.018 0.000 2.465 362 L HA -0.090 4.250 4.340 -0.000 0.000 0.224 362 L C 1.547 178.459 176.870 0.070 0.000 1.145 362 L CA 0.545 55.369 54.840 -0.026 0.000 0.834 362 L CB -0.072 41.903 42.059 -0.140 0.000 0.944 362 L HN 0.588 nan 8.230 nan 0.000 0.451 363 L N -0.672 120.578 121.223 0.046 0.000 2.592 363 L HA 0.070 4.410 4.340 -0.000 0.000 0.227 363 L C 0.725 177.622 176.870 0.044 0.000 1.127 363 L CA -0.104 54.765 54.840 0.047 0.000 0.884 363 L CB -0.353 41.725 42.059 0.031 0.000 1.065 363 L HN 0.209 nan 8.230 nan 0.000 0.457 364 N N 0.832 119.564 118.700 0.052 0.000 2.439 364 N HA 0.018 4.758 4.740 -0.000 0.000 0.249 364 N C 0.260 175.801 175.510 0.052 0.000 1.003 364 N CA -0.090 52.987 53.050 0.045 0.000 0.942 364 N CB 1.077 39.592 38.487 0.046 0.000 1.115 364 N HN 0.029 nan 8.380 nan 0.000 0.505 365 D N 1.693 122.108 120.400 0.026 0.000 2.371 365 D HA -0.043 4.596 4.640 -0.000 0.000 0.221 365 D C 0.875 177.182 176.300 0.011 0.000 0.986 365 D CA 0.678 54.681 54.000 0.005 0.000 0.899 365 D CB 0.383 41.174 40.800 -0.016 0.000 0.902 365 D HN 0.465 nan 8.370 nan 0.000 0.530 366 S N 0.110 115.827 115.700 0.027 0.000 2.428 366 S HA 0.032 4.502 4.470 -0.000 0.000 0.230 366 S C 2.051 176.687 174.600 0.059 0.000 1.014 366 S CA 0.366 58.585 58.200 0.031 0.000 0.957 366 S CB 0.404 63.621 63.200 0.028 0.000 0.784 366 S HN 0.306 nan 8.310 nan 0.000 0.499 367 I N -1.710 118.913 120.570 0.089 0.000 2.899 367 I HA 0.199 4.369 4.170 -0.000 0.000 0.257 367 I C 0.152 176.404 176.117 0.225 0.000 1.115 367 I CA 0.433 61.832 61.300 0.165 0.000 1.451 367 I CB 0.247 38.351 38.000 0.173 0.000 1.251 367 I HN 0.194 nan 8.210 nan 0.000 0.456 368 Y N 2.889 123.158 120.300 -0.051 0.000 2.421 368 Y HA 0.416 4.966 4.550 -0.000 0.000 0.339 368 Y C -1.013 174.800 175.900 -0.145 0.000 0.996 368 Y CA -1.350 56.610 58.100 -0.234 0.000 1.046 368 Y CB 1.054 39.226 38.460 -0.479 0.000 1.226 368 Y HN 0.187 nan 8.280 nan 0.000 0.445 369 N N 4.462 122.822 118.700 -0.567 0.000 2.571 369 N HA 0.304 5.044 4.740 -0.000 0.000 0.273 369 N C 0.043 175.254 175.510 -0.499 0.000 1.340 369 N CA -0.731 52.082 53.050 -0.396 0.000 0.789 369 N CB 0.707 39.080 38.487 -0.190 0.000 1.514 369 N HN 0.455 nan 8.380 nan 0.000 0.499 370 I N 0.524 120.934 120.570 -0.266 0.000 2.068 370 I HA -0.302 3.868 4.170 -0.000 0.000 0.238 370 I C 2.196 178.210 176.117 -0.172 0.000 1.046 370 I CA 2.467 63.655 61.300 -0.187 0.000 1.306 370 I CB -1.724 36.219 38.000 -0.094 0.000 1.023 370 I HN 0.812 nan 8.210 nan 0.000 0.399 371 S N -0.303 115.315 115.700 -0.137 0.000 2.428 371 S HA -0.083 4.387 4.470 -0.000 0.000 0.230 371 S C 1.602 176.143 174.600 -0.100 0.000 1.014 371 S CA 0.921 59.059 58.200 -0.104 0.000 0.957 371 S CB -0.204 62.945 63.200 -0.085 0.000 0.784 371 S HN 0.596 nan 8.310 nan 0.000 0.499 372 E N 0.417 120.533 120.200 -0.139 0.000 2.391 372 E HA 0.423 4.773 4.350 -0.000 0.000 0.206 372 E C 1.317 177.839 176.600 -0.131 0.000 0.851 372 E CA 0.184 56.529 56.400 -0.091 0.000 1.059 372 E CB 0.590 30.255 29.700 -0.059 0.000 1.065 372 E HN 0.526 nan 8.360 nan 0.000 0.512 373 G N 1.009 109.581 108.800 -0.379 0.000 2.554 373 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.253 373 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.253 373 G C 0.324 175.053 174.900 -0.285 0.000 1.172 373 G CA 0.306 45.032 45.100 -0.624 0.000 0.950 373 G HN 0.179 nan 8.290 nan 0.000 0.557 374 Y N 1.765 122.162 120.300 0.161 0.000 2.397 374 Y HA 0.199 4.749 4.550 -0.000 0.000 0.292 374 Y C 2.239 178.194 175.900 0.092 0.000 1.115 374 Y CA 1.201 59.399 58.100 0.164 0.000 1.208 374 Y CB -0.159 38.400 38.460 0.165 0.000 1.046 374 Y HN 0.416 nan 8.280 nan 0.000 0.552 375 N N 1.284 120.131 118.700 0.245 0.000 3.210 375 N HA 0.131 4.871 4.740 -0.000 0.000 0.314 375 N C -0.796 174.773 175.510 0.097 0.000 1.291 375 N CA -0.120 53.039 53.050 0.182 0.000 1.202 375 N CB -0.384 38.241 38.487 0.231 0.000 1.475 375 N HN 0.188 nan 8.380 nan 0.000 0.554 376 I N 1.205 121.823 120.570 0.079 0.000 2.556 376 I HA -0.069 4.101 4.170 -0.000 0.000 0.284 376 I C 0.972 177.104 176.117 0.026 0.000 1.114 376 I CA -0.307 61.013 61.300 0.033 0.000 1.418 376 I CB 0.268 38.286 38.000 0.030 0.000 1.394 376 I HN 0.413 nan 8.210 nan 0.000 0.552 377 N N 4.237 122.941 118.700 0.007 0.000 1.276 377 N HA -0.389 4.351 4.740 -0.000 0.000 0.137 377 N C 1.153 176.665 175.510 0.004 0.000 0.642 377 N CA 2.167 55.218 53.050 0.001 0.000 0.986 377 N CB -0.945 37.541 38.487 -0.001 0.000 1.277 377 N HN 0.799 nan 8.380 nan 0.000 0.495 378 N N 1.371 120.073 118.700 0.003 0.000 2.104 378 N HA -0.048 4.692 4.740 -0.000 0.000 0.190 378 N C 1.606 177.120 175.510 0.006 0.000 1.024 378 N CA 1.554 54.603 53.050 -0.001 0.000 0.853 378 N CB -0.455 38.031 38.487 -0.001 0.000 1.008 378 N HN 0.500 nan 8.380 nan 0.000 0.424 379 L N 0.506 121.744 121.223 0.025 0.000 2.651 379 L HA -0.154 4.186 4.340 -0.000 0.000 0.236 379 L C 1.983 178.890 176.870 0.061 0.000 1.173 379 L CA 0.768 55.637 54.840 0.048 0.000 0.843 379 L CB -0.549 41.554 42.059 0.074 0.000 0.964 379 L HN 0.448 nan 8.230 nan 0.000 0.454 380 K N -0.522 119.895 120.400 0.029 0.000 2.167 380 K HA 0.014 4.333 4.320 -0.000 0.000 0.203 380 K C 0.742 177.281 176.600 -0.101 0.000 1.052 380 K CA 0.245 56.537 56.287 0.008 0.000 0.956 380 K CB -0.352 32.144 32.500 -0.007 0.000 0.735 380 K HN 0.062 nan 8.250 nan 0.000 0.451 381 V N 4.092 123.955 119.914 -0.086 0.000 2.458 381 V HA -0.069 4.051 4.120 -0.000 0.000 0.287 381 V C -0.129 175.881 176.094 -0.140 0.000 1.009 381 V CA 0.214 62.438 62.300 -0.127 0.000 1.091 381 V CB -0.479 31.303 31.823 -0.068 0.000 0.960 381 V HN 0.582 nan 8.190 nan 0.000 0.476 382 N N 4.355 122.888 118.700 -0.279 0.000 2.714 382 N HA -0.259 4.481 4.740 -0.000 0.000 0.250 382 N C 0.131 175.608 175.510 -0.055 0.000 1.117 382 N CA 1.009 53.930 53.050 -0.216 0.000 0.719 382 N CB -1.254 37.224 38.487 -0.015 0.000 1.081 382 N HN 0.751 nan 8.380 nan 0.000 0.557 383 F N -1.630 118.343 119.950 0.040 0.000 3.100 383 F HA -0.298 4.229 4.527 -0.000 0.000 0.283 383 F C 1.712 177.611 175.800 0.166 0.000 0.900 383 F CA 1.170 59.199 58.000 0.049 0.000 1.010 383 F CB -2.121 36.818 39.000 -0.103 0.000 1.029 383 F HN 0.299 nan 8.300 nan 0.000 0.637 384 R N 0.953 121.594 120.500 0.236 0.000 2.139 384 R HA -0.142 4.198 4.340 -0.000 0.000 0.243 384 R C 2.432 178.816 176.300 0.139 0.000 1.145 384 R CA 1.622 57.825 56.100 0.171 0.000 0.976 384 R CB -0.689 29.656 30.300 0.074 0.000 0.866 384 R HN 0.542 nan 8.270 nan 0.000 0.449 385 G N -0.196 108.703 108.800 0.165 0.000 2.450 385 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.220 385 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.220 385 G C 1.190 176.155 174.900 0.108 0.000 1.130 385 G CA 0.533 45.724 45.100 0.152 0.000 0.760 385 G HN 0.419 nan 8.290 nan 0.000 0.557 386 Q N -0.486 119.416 119.800 0.172 0.000 2.402 386 Q HA 0.071 4.411 4.340 -0.000 0.000 0.206 386 Q C 0.660 176.695 176.000 0.057 0.000 0.919 386 Q CA -0.499 55.352 55.803 0.079 0.000 0.923 386 Q CB 0.163 29.005 28.738 0.173 0.000 1.048 386 Q HN 0.300 nan 8.270 nan 0.000 0.515 387 N N 0.689 119.446 118.700 0.094 0.000 2.434 387 N HA -0.023 4.717 4.740 -0.000 0.000 0.268 387 N C 0.328 175.642 175.510 -0.326 0.000 1.256 387 N CA 0.182 53.056 53.050 -0.293 0.000 0.914 387 N CB 1.234 39.583 38.487 -0.230 0.000 1.088 387 N HN 0.178 nan 8.380 nan 0.000 0.478 388 A N 4.302 126.862 122.820 -0.434 0.000 2.067 388 A HA -0.134 4.186 4.320 -0.000 0.000 0.219 388 A C 1.572 178.961 177.584 -0.326 0.000 1.158 388 A CA 1.327 53.125 52.037 -0.398 0.000 0.661 388 A CB -0.155 18.568 19.000 -0.462 0.000 0.801 388 A HN 0.842 nan 8.150 nan 0.000 0.452 389 N N -0.916 117.606 118.700 -0.297 0.000 2.414 389 N HA 0.212 4.952 4.740 -0.000 0.000 0.177 389 N C 1.366 176.774 175.510 -0.170 0.000 1.062 389 N CA 0.308 53.226 53.050 -0.220 0.000 0.890 389 N CB 0.091 38.456 38.487 -0.202 0.000 1.070 389 N HN 0.353 nan 8.380 nan 0.000 0.454 390 L N -0.376 120.744 121.223 -0.171 0.000 2.202 390 L HA 0.121 4.461 4.340 -0.000 0.000 0.205 390 L C 0.408 177.219 176.870 -0.099 0.000 1.083 390 L CA 0.694 55.465 54.840 -0.114 0.000 0.790 390 L CB 0.009 42.013 42.059 -0.092 0.000 0.942 390 L HN 0.146 nan 8.230 nan 0.000 0.452 391 N N 0.086 118.712 118.700 -0.123 0.000 2.813 391 N HA 0.144 4.884 4.740 -0.000 0.000 0.282 391 N C -1.768 173.649 175.510 -0.156 0.000 1.748 391 N CA -1.653 51.333 53.050 -0.106 0.000 0.860 391 N CB 0.743 39.188 38.487 -0.071 0.000 1.204 391 N HN -0.085 nan 8.380 nan 0.000 0.490 392 P HA -0.147 nan 4.420 nan 0.000 0.226 392 P C 0.755 177.963 177.300 -0.154 0.000 1.153 392 P CA 0.647 63.637 63.100 -0.183 0.000 0.777 392 P CB 0.193 31.798 31.700 -0.158 0.000 0.794 393 R N 1.225 121.661 120.500 -0.105 0.000 2.241 393 R HA -0.044 4.295 4.340 -0.000 0.000 0.224 393 R C 2.261 178.521 176.300 -0.067 0.000 1.101 393 R CA 1.176 57.236 56.100 -0.068 0.000 0.995 393 R CB -1.376 28.907 30.300 -0.029 0.000 0.870 393 R HN 0.297 nan 8.270 nan 0.000 0.463 394 I N -1.509 118.987 120.570 -0.124 0.000 3.428 394 I HA 0.203 4.373 4.170 -0.000 0.000 0.286 394 I C 0.081 176.097 176.117 -0.169 0.000 1.287 394 I CA 0.070 61.286 61.300 -0.139 0.000 1.396 394 I CB 0.059 37.806 38.000 -0.422 0.000 1.062 394 I HN -0.053 nan 8.210 nan 0.000 0.471 395 I N 1.384 121.841 120.570 -0.189 0.000 2.530 395 I HA 0.425 4.595 4.170 -0.000 0.000 0.297 395 I C -0.269 175.784 176.117 -0.106 0.000 1.011 395 I CA -0.170 61.022 61.300 -0.179 0.000 1.107 395 I CB 1.919 39.721 38.000 -0.331 0.000 1.285 395 I HN -0.011 nan 8.210 nan 0.000 0.436 396 T N 5.873 120.393 114.554 -0.055 0.000 2.876 396 T HA 0.458 4.808 4.350 -0.000 0.000 0.289 396 T C -2.549 172.160 174.700 0.015 0.000 1.014 396 T CA -1.285 60.798 62.100 -0.028 0.000 0.986 396 T CB 2.157 71.005 68.868 -0.034 0.000 1.021 396 T HN 0.257 nan 8.240 nan 0.000 0.458 397 P HA 0.212 nan 4.420 nan 0.000 0.266 397 P C -0.597 176.726 177.300 0.038 0.000 1.195 397 P CA -0.148 62.978 63.100 0.043 0.000 0.768 397 P CB 0.335 32.051 31.700 0.025 0.000 0.838 398 I N 2.472 123.066 120.570 0.039 0.000 2.316 398 I HA 0.059 4.229 4.170 -0.000 0.000 0.286 398 I C 0.307 176.446 176.117 0.035 0.000 1.107 398 I CA -0.377 60.915 61.300 -0.013 0.000 1.219 398 I CB -0.166 37.765 38.000 -0.115 0.000 1.455 398 I HN 0.279 nan 8.210 nan 0.000 0.498 399 T N 4.686 119.274 114.554 0.058 0.000 2.723 399 T HA -0.066 4.284 4.350 -0.000 0.000 0.260 399 T C 1.356 176.105 174.700 0.083 0.000 1.019 399 T CA 1.451 63.593 62.100 0.069 0.000 1.155 399 T CB 0.239 69.153 68.868 0.076 0.000 1.024 399 T HN 1.068 nan 8.240 nan 0.000 0.491 400 G N 2.828 111.666 108.800 0.064 0.000 2.179 400 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.260 400 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.260 400 G C 0.267 175.207 174.900 0.067 0.000 0.977 400 G CA 0.366 45.505 45.100 0.065 0.000 0.641 400 G HN 0.888 nan 8.290 nan 0.000 0.533 401 R N 0.590 121.131 120.500 0.068 0.000 2.340 401 R HA 0.468 4.808 4.340 -0.000 0.000 0.300 401 R C 1.568 177.895 176.300 0.045 0.000 1.069 401 R CA 0.991 57.131 56.100 0.066 0.000 0.984 401 R CB 0.109 30.447 30.300 0.063 0.000 1.003 401 R HN 1.312 nan 8.270 nan 0.000 0.459 402 G N 3.644 112.470 108.800 0.043 0.000 2.234 402 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.260 402 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.260 402 G C 0.763 175.680 174.900 0.028 0.000 0.987 402 G CA 0.342 45.459 45.100 0.028 0.000 0.625 402 G HN 0.628 nan 8.290 nan 0.000 0.532 403 L N 0.828 122.072 121.223 0.035 0.000 1.990 403 L HA -0.192 4.147 4.340 -0.000 0.000 0.213 403 L C 3.197 180.098 176.870 0.051 0.000 1.072 403 L CA 2.812 57.676 54.840 0.040 0.000 0.755 403 L CB -0.423 41.661 42.059 0.041 0.000 0.889 403 L HN 0.493 nan 8.230 nan 0.000 0.432 404 V N -2.190 117.753 119.914 0.049 0.000 2.469 404 V HA -0.311 3.808 4.120 -0.000 0.000 0.251 404 V C 2.457 178.590 176.094 0.066 0.000 1.064 404 V CA 2.181 64.511 62.300 0.050 0.000 1.066 404 V CB -1.011 30.836 31.823 0.041 0.000 0.667 404 V HN 0.495 nan 8.190 nan 0.000 0.461 405 K N 0.601 121.045 120.400 0.074 0.000 2.031 405 K HA -0.197 4.123 4.320 -0.000 0.000 0.205 405 K C 2.280 178.987 176.600 0.179 0.000 1.049 405 K CA 1.546 57.896 56.287 0.105 0.000 0.939 405 K CB -0.088 32.466 32.500 0.090 0.000 0.717 405 K HN 0.349 nan 8.250 nan 0.000 0.438 406 K N 1.136 121.636 120.400 0.166 0.000 2.057 406 K HA -0.040 4.280 4.320 -0.000 0.000 0.207 406 K C 1.859 178.598 176.600 0.232 0.000 1.049 406 K CA 1.309 57.755 56.287 0.266 0.000 0.931 406 K CB -0.218 32.343 32.500 0.102 0.000 0.714 406 K HN 0.198 nan 8.250 nan 0.000 0.440 407 I N 0.780 121.428 120.570 0.130 0.000 2.502 407 I HA -0.216 3.954 4.170 -0.000 0.000 0.258 407 I C 0.598 176.761 176.117 0.076 0.000 1.172 407 I CA 0.880 62.234 61.300 0.090 0.000 1.430 407 I CB -0.233 37.804 38.000 0.061 0.000 1.086 407 I HN 0.078 nan 8.210 nan 0.000 0.440 408 I N 2.946 123.568 120.570 0.088 0.000 2.293 408 I HA 0.076 4.246 4.170 -0.000 0.000 0.280 408 I C -0.307 175.813 176.117 0.004 0.000 1.075 408 I CA -0.218 61.109 61.300 0.044 0.000 1.702 408 I CB -0.471 37.554 38.000 0.043 0.000 1.477 408 I HN 0.258 nan 8.210 nan 0.000 0.733 409 R N 1.787 122.284 120.500 -0.005 0.000 2.598 409 R HA -0.143 4.197 4.340 -0.000 0.000 0.323 409 R C -1.429 174.729 176.300 -0.236 0.000 0.993 409 R CA 0.468 56.512 56.100 -0.093 0.000 0.724 409 R CB -1.986 28.225 30.300 -0.148 0.000 2.060 409 R HN 0.393 nan 8.270 nan 0.000 0.470 410 F N -0.973 118.982 119.950 0.009 0.000 3.262 410 F HA 0.685 5.212 4.527 -0.000 0.000 0.327 410 F C 0.175 175.980 175.800 0.009 0.000 1.206 410 F CA -0.328 57.677 58.000 0.009 0.000 0.930 410 F CB 1.173 40.180 39.000 0.011 0.000 1.513 410 F HN 0.400 nan 8.300 nan 0.000 0.519 411 C N 0.000 119.492 119.300 0.320 0.000 2.653 411 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 411 C CA 0.000 59.109 59.018 0.151 0.000 1.963 411 C CB 0.000 27.810 27.740 0.117 0.000 2.134 411 C HN 0.000 nan 8.230 nan 0.000 0.568