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 2ve7_1_D DATA FIRST_RESID 4 DATA SEQUENCE LSFPRYNVAE IVIHIRNKIL TGADGKNLTK NDLYPNPKPE VLHMIYMRAL DATA SEQUENCE QIVYGIRLEH FYMMPVNSGV MYPHLMEGFL PFSNLVTHLD SFLPICRVND DATA SEQUENCE FETADILCPK AKRTSRFLSG IINFIHFREA CRETYMEFLW QYKSSADKMQ DATA SEQUENCE QLNAAHQEAL MKLERLXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXEK EVDEDTTVTI PSAVYVAQLY HQVSKIEWEY DATA SEQUENCE ECEPGMVKGI HHGPSVAQPI HLDSTQLSRK FISDYLWSLV DTEW 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 4 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.880 176.870 0.016 0.000 1.165 4 L CA 0.000 54.855 54.840 0.025 0.000 0.813 4 L CB 0.000 42.084 42.059 0.042 0.000 0.961 5 S N 1.042 116.726 115.700 -0.027 0.000 2.633 5 S HA 0.514 4.985 4.470 0.000 0.000 0.257 5 S C -0.143 174.439 174.600 -0.030 0.000 1.265 5 S CA -0.361 57.792 58.200 -0.079 0.000 0.980 5 S CB 0.424 63.487 63.200 -0.228 0.000 1.017 5 S HN 0.372 nan 8.310 nan 0.000 0.577 6 F N 0.057 120.002 119.950 -0.008 0.000 2.412 6 F HA 0.592 5.119 4.527 0.000 0.000 0.348 6 F C -2.602 173.187 175.800 -0.017 0.000 1.102 6 F CA -2.906 55.088 58.000 -0.011 0.000 1.196 6 F CB -1.312 37.677 39.000 -0.018 0.000 1.144 6 F HN 0.161 nan 8.300 nan 0.000 0.541 7 P HA 0.056 nan 4.420 nan 0.000 0.264 7 P C 0.674 178.040 177.300 0.111 0.000 1.183 7 P CA -0.224 62.934 63.100 0.097 0.000 0.763 7 P CB 0.599 32.379 31.700 0.135 0.000 0.807 8 R N 2.153 122.604 120.500 -0.081 0.000 2.091 8 R HA -0.101 4.239 4.340 0.000 0.000 0.238 8 R C 0.166 176.234 176.300 -0.385 0.000 1.136 8 R CA 1.606 57.508 56.100 -0.331 0.000 0.959 8 R CB -0.624 29.246 30.300 -0.716 0.000 0.856 8 R HN 0.562 nan 8.270 nan 0.000 0.437 9 Y N 0.077 120.428 120.300 0.084 0.000 2.468 9 Y HA 0.251 4.801 4.550 0.000 0.000 0.342 9 Y C 0.487 176.428 175.900 0.069 0.000 1.021 9 Y CA -1.615 56.530 58.100 0.074 0.000 1.079 9 Y CB 0.879 39.374 38.460 0.059 0.000 1.226 9 Y HN 0.073 nan 8.280 nan 0.000 0.460 10 N N -0.880 117.941 118.700 0.201 0.000 2.364 10 N HA 0.166 4.906 4.740 0.000 0.000 0.264 10 N C 0.542 176.109 175.510 0.094 0.000 1.263 10 N CA -0.627 52.484 53.050 0.101 0.000 0.959 10 N CB 0.178 38.684 38.487 0.030 0.000 1.204 10 N HN 0.359 nan 8.380 nan 0.000 0.550 11 V N -0.511 119.410 119.914 0.012 0.000 2.287 11 V HA -0.264 3.856 4.120 0.000 0.000 0.248 11 V C 2.446 178.553 176.094 0.022 0.000 1.053 11 V CA 2.494 64.801 62.300 0.012 0.000 1.027 11 V CB -1.578 30.215 31.823 -0.049 0.000 0.646 11 V HN 0.852 nan 8.190 nan 0.000 0.447 12 A N 0.039 122.860 122.820 0.002 0.000 1.873 12 A HA -0.312 4.008 4.320 0.000 0.000 0.218 12 A C 2.134 179.746 177.584 0.047 0.000 1.193 12 A CA 2.349 54.395 52.037 0.014 0.000 0.629 12 A CB -0.604 18.397 19.000 0.003 0.000 0.826 12 A HN 0.616 nan 8.150 nan 0.000 0.447 13 E N -0.240 120.020 120.200 0.100 0.000 2.077 13 E HA -0.115 4.235 4.350 0.000 0.000 0.193 13 E C 1.823 178.490 176.600 0.110 0.000 0.989 13 E CA 1.200 57.696 56.400 0.160 0.000 0.800 13 E CB -0.332 29.575 29.700 0.344 0.000 0.746 13 E HN 0.689 nan 8.360 nan 0.000 0.452 14 I N 0.304 120.921 120.570 0.079 0.000 2.208 14 I HA -0.299 3.871 4.170 0.000 0.000 0.245 14 I C 2.125 178.255 176.117 0.021 0.000 1.097 14 I CA 0.821 62.132 61.300 0.017 0.000 1.363 14 I CB -0.198 37.843 38.000 0.069 0.000 1.051 14 I HN 0.032 nan 8.210 nan 0.000 0.413 15 V N 0.827 120.755 119.914 0.023 0.000 2.295 15 V HA -0.299 3.821 4.120 0.000 0.000 0.246 15 V C 2.299 178.386 176.094 -0.012 0.000 1.049 15 V CA 2.004 64.308 62.300 0.008 0.000 1.024 15 V CB -0.369 31.458 31.823 0.007 0.000 0.648 15 V HN 0.305 nan 8.190 nan 0.000 0.447 16 I N -0.873 119.679 120.570 -0.029 0.000 2.264 16 I HA -0.275 3.895 4.170 0.000 0.000 0.248 16 I C 2.462 178.486 176.117 -0.155 0.000 1.111 16 I CA 1.547 62.790 61.300 -0.095 0.000 1.382 16 I CB -0.425 37.502 38.000 -0.122 0.000 1.060 16 I HN 0.404 nan 8.210 nan 0.000 0.418 17 H N -0.329 118.678 119.070 -0.104 0.000 2.428 17 H HA 0.015 4.571 4.556 0.000 0.000 0.296 17 H C 2.409 177.688 175.328 -0.082 0.000 1.062 17 H CA 1.392 57.374 56.048 -0.110 0.000 1.350 17 H CB 0.109 29.725 29.762 -0.242 0.000 1.403 17 H HN 0.341 nan 8.280 nan 0.000 0.533 18 I N 0.485 121.076 120.570 0.035 0.000 2.252 18 I HA -0.226 3.944 4.170 0.000 0.000 0.245 18 I C 2.668 178.781 176.117 -0.007 0.000 1.102 18 I CA 0.864 62.170 61.300 0.010 0.000 1.385 18 I CB -0.083 37.919 38.000 0.003 0.000 1.064 18 I HN 0.112 nan 8.210 nan 0.000 0.414 19 R N 0.644 121.132 120.500 -0.019 0.000 2.082 19 R HA -0.164 4.176 4.340 0.000 0.000 0.234 19 R C 2.198 178.481 176.300 -0.029 0.000 1.136 19 R CA 1.729 57.814 56.100 -0.025 0.000 0.935 19 R CB -0.589 29.692 30.300 -0.031 0.000 0.842 19 R HN 0.361 nan 8.270 nan 0.000 0.430 20 N N 0.543 119.216 118.700 -0.045 0.000 2.036 20 N HA -0.157 4.583 4.740 0.000 0.000 0.195 20 N C 1.439 176.932 175.510 -0.028 0.000 1.037 20 N CA 1.406 54.431 53.050 -0.042 0.000 0.855 20 N CB -0.042 38.408 38.487 -0.061 0.000 1.033 20 N HN 0.109 nan 8.380 nan 0.000 0.423 21 K N -0.470 119.913 120.400 -0.027 0.000 2.367 21 K HA 0.319 4.639 4.320 0.000 0.000 0.195 21 K C 1.577 178.160 176.600 -0.028 0.000 1.060 21 K CA 0.122 56.383 56.287 -0.042 0.000 1.022 21 K CB 1.081 33.524 32.500 -0.094 0.000 0.894 21 K HN 0.255 nan 8.250 nan 0.000 0.540 22 I N -0.406 120.156 120.570 -0.013 0.000 3.878 22 I HA 0.085 4.255 4.170 0.000 0.000 0.273 22 I C 0.540 176.655 176.117 -0.004 0.000 1.165 22 I CA -0.040 61.258 61.300 -0.003 0.000 1.360 22 I CB 0.466 38.474 38.000 0.013 0.000 1.539 22 I HN -0.157 nan 8.210 nan 0.000 0.447 23 L N 0.805 122.025 121.223 -0.006 0.000 2.416 23 L HA 0.440 4.780 4.340 0.000 0.000 0.262 23 L C -0.276 176.591 176.870 -0.006 0.000 1.093 23 L CA 0.061 54.898 54.840 -0.005 0.000 0.801 23 L CB 1.390 43.445 42.059 -0.006 0.000 1.191 23 L HN 0.031 nan 8.230 nan 0.000 0.459 24 T N 0.061 114.613 114.554 -0.003 0.000 2.933 24 T HA 0.532 4.883 4.350 0.000 0.000 0.305 24 T C 0.257 174.956 174.700 -0.001 0.000 1.092 24 T CA 0.362 62.461 62.100 -0.002 0.000 1.008 24 T CB 1.783 70.651 68.868 -0.000 0.000 1.102 24 T HN 1.011 nan 8.240 nan 0.000 0.469 25 G N 2.623 111.422 108.800 -0.002 0.000 2.672 25 G HA2 -0.244 3.716 3.960 0.000 0.000 0.324 25 G HA3 -0.244 3.716 3.960 0.000 0.000 0.324 25 G C 1.489 176.389 174.900 -0.000 0.000 1.286 25 G CA 0.812 45.911 45.100 -0.001 0.000 1.004 25 G HN 1.334 nan 8.290 nan 0.000 0.548 26 A N -0.932 121.889 122.820 0.002 0.000 1.917 26 A HA -0.109 4.211 4.320 0.000 0.000 0.219 26 A C 2.099 179.685 177.584 0.003 0.000 1.182 26 A CA 2.694 54.733 52.037 0.002 0.000 0.633 26 A CB -0.744 18.259 19.000 0.004 0.000 0.819 26 A HN 0.713 nan 8.150 nan 0.000 0.448 27 D N -0.618 119.784 120.400 0.003 0.000 2.116 27 D HA -0.144 4.497 4.640 0.000 0.000 0.193 27 D C 2.070 178.370 176.300 0.001 0.000 0.998 27 D CA 1.746 55.748 54.000 0.003 0.000 0.836 27 D CB -0.583 40.220 40.800 0.004 0.000 0.951 27 D HN 0.479 nan 8.370 nan 0.000 0.449 28 G N 0.796 109.595 108.800 -0.002 0.000 2.394 28 G HA2 -0.215 3.746 3.960 0.000 0.000 0.215 28 G HA3 -0.215 3.746 3.960 0.000 0.000 0.215 28 G C 1.628 176.526 174.900 -0.004 0.000 1.165 28 G CA 0.416 45.513 45.100 -0.005 0.000 0.784 28 G HN 0.257 nan 8.290 nan 0.000 0.535 29 K N 0.642 121.040 120.400 -0.003 0.000 2.152 29 K HA -0.075 4.245 4.320 0.000 0.000 0.206 29 K C 2.106 178.706 176.600 0.000 0.000 1.048 29 K CA 1.204 57.490 56.287 -0.002 0.000 0.933 29 K CB -0.090 32.409 32.500 -0.002 0.000 0.721 29 K HN 0.152 nan 8.250 nan 0.000 0.447 30 N N 0.803 119.504 118.700 0.002 0.000 2.354 30 N HA -0.066 4.674 4.740 0.000 0.000 0.179 30 N C 0.532 176.046 175.510 0.007 0.000 1.021 30 N CA 0.313 53.366 53.050 0.005 0.000 0.887 30 N CB -0.040 38.451 38.487 0.006 0.000 0.974 30 N HN 0.145 nan 8.380 nan 0.000 0.437 31 L N 2.834 124.060 121.223 0.005 0.000 2.477 31 L HA 0.063 4.403 4.340 0.000 0.000 0.272 31 L C -0.197 176.678 176.870 0.009 0.000 1.157 31 L CA 0.784 55.628 54.840 0.006 0.000 0.889 31 L CB -0.110 41.950 42.059 0.002 0.000 1.158 31 L HN 0.180 nan 8.230 nan 0.000 0.473 32 T N 1.437 116.000 114.554 0.015 0.000 2.901 32 T HA 0.355 4.705 4.350 0.000 0.000 0.293 32 T C 0.918 175.636 174.700 0.030 0.000 1.084 32 T CA -0.960 61.151 62.100 0.019 0.000 1.008 32 T CB 2.004 70.884 68.868 0.020 0.000 1.170 32 T HN 0.528 nan 8.240 nan 0.000 0.509 33 K N 1.088 121.505 120.400 0.029 0.000 2.034 33 K HA -0.204 4.116 4.320 0.000 0.000 0.214 33 K C 1.958 178.608 176.600 0.083 0.000 1.051 33 K CA 2.124 58.435 56.287 0.041 0.000 0.931 33 K CB -0.426 32.083 32.500 0.016 0.000 0.715 33 K HN 0.796 nan 8.250 nan 0.000 0.446 34 N N 1.644 120.391 118.700 0.078 0.000 2.585 34 N HA -0.154 4.586 4.740 0.000 0.000 0.188 34 N C 0.387 175.943 175.510 0.076 0.000 1.102 34 N CA 1.640 54.748 53.050 0.096 0.000 0.920 34 N CB -0.318 38.211 38.487 0.069 0.000 0.963 34 N HN 0.322 nan 8.380 nan 0.000 0.447 35 D N -1.830 118.608 120.400 0.063 0.000 2.424 35 D HA 0.107 4.747 4.640 0.000 0.000 0.220 35 D C 0.829 177.163 176.300 0.058 0.000 1.150 35 D CA -0.372 53.658 54.000 0.051 0.000 0.831 35 D CB 0.182 41.003 40.800 0.036 0.000 0.981 35 D HN 0.114 nan 8.370 nan 0.000 0.500 36 L N -1.218 120.057 121.223 0.087 0.000 3.227 36 L HA 0.432 4.772 4.340 0.000 0.000 0.287 36 L C -1.188 175.789 176.870 0.178 0.000 1.161 36 L CA -0.187 54.714 54.840 0.101 0.000 1.048 36 L CB 0.341 42.452 42.059 0.086 0.000 1.541 36 L HN 0.263 nan 8.230 nan 0.000 0.590 37 Y N 0.307 120.617 120.300 0.017 0.000 2.480 37 Y HA 0.439 4.989 4.550 0.000 0.000 0.329 37 Y C -2.336 173.572 175.900 0.014 0.000 1.127 37 Y CA -1.123 56.987 58.100 0.016 0.000 1.037 37 Y CB 2.212 40.682 38.460 0.018 0.000 1.320 37 Y HN -0.144 nan 8.280 nan 0.000 0.446 38 P HA 0.169 nan 4.420 nan 0.000 0.267 38 P C -1.069 176.000 177.300 -0.385 0.000 1.289 38 P CA 0.441 62.939 63.100 -1.004 0.000 0.866 38 P CB 0.578 31.711 31.700 -0.944 0.000 1.309 39 N N 1.028 119.634 118.700 -0.157 0.000 2.430 39 N HA 0.326 5.066 4.740 0.000 0.000 0.290 39 N C -3.039 172.463 175.510 -0.013 0.000 1.063 39 N CA -1.342 51.660 53.050 -0.078 0.000 0.883 39 N CB 2.540 40.991 38.487 -0.060 0.000 1.465 39 N HN -0.085 nan 8.380 nan 0.000 0.493 40 P HA 0.244 nan 4.420 nan 0.000 0.292 40 P C -0.638 176.691 177.300 0.048 0.000 1.287 40 P CA -0.326 62.800 63.100 0.043 0.000 0.800 40 P CB 0.948 32.684 31.700 0.059 0.000 0.945 41 K N 5.955 126.384 120.400 0.048 0.000 2.278 41 K HA 0.094 4.414 4.320 0.000 0.000 0.289 41 K C -1.416 175.228 176.600 0.074 0.000 1.080 41 K CA -1.186 55.131 56.287 0.051 0.000 0.934 41 K CB 0.107 32.631 32.500 0.040 0.000 1.093 41 K HN 0.374 nan 8.250 nan 0.000 0.459 42 P HA -0.259 nan 4.420 nan 0.000 0.217 42 P C 0.377 177.785 177.300 0.180 0.000 1.148 42 P CA 1.588 64.778 63.100 0.149 0.000 0.834 42 P CB 0.303 32.088 31.700 0.142 0.000 0.783 43 E N -0.565 119.707 120.200 0.119 0.000 2.358 43 E HA -0.029 4.321 4.350 0.000 0.000 0.195 43 E C 1.891 178.548 176.600 0.095 0.000 1.010 43 E CA 0.419 56.879 56.400 0.099 0.000 0.856 43 E CB -1.362 28.354 29.700 0.027 0.000 0.795 43 E HN 0.088 nan 8.360 nan 0.000 0.504 44 V N 1.015 120.972 119.914 0.070 0.000 2.407 44 V HA -0.131 3.989 4.120 0.000 0.000 0.245 44 V C 2.210 178.312 176.094 0.014 0.000 1.041 44 V CA 1.189 63.512 62.300 0.038 0.000 1.040 44 V CB -0.446 31.390 31.823 0.023 0.000 0.671 44 V HN 0.260 nan 8.190 nan 0.000 0.455 45 L N -0.598 120.636 121.223 0.019 0.000 2.093 45 L HA -0.191 4.149 4.340 0.000 0.000 0.208 45 L C 2.537 179.386 176.870 -0.035 0.000 1.085 45 L CA 1.815 56.584 54.840 -0.119 0.000 0.755 45 L CB -0.701 41.356 42.059 -0.002 0.000 0.904 45 L HN 0.432 nan 8.230 nan 0.000 0.435 46 H N -0.352 118.766 119.070 0.079 0.000 2.319 46 H HA -0.275 4.281 4.556 0.000 0.000 0.299 46 H C 2.385 177.724 175.328 0.017 0.000 1.092 46 H CA 2.284 58.402 56.048 0.116 0.000 1.302 46 H CB 0.105 29.921 29.762 0.090 0.000 1.373 46 H HN 0.172 nan 8.280 nan 0.000 0.497 47 M N -0.291 119.400 119.600 0.152 0.000 2.099 47 M HA -0.133 4.347 4.480 0.000 0.000 0.262 47 M C 1.878 178.179 176.300 0.002 0.000 1.067 47 M CA 1.673 57.007 55.300 0.057 0.000 1.124 47 M CB -0.015 32.606 32.600 0.035 0.000 1.353 47 M HN 0.332 nan 8.290 nan 0.000 0.410 48 I N -0.447 120.095 120.570 -0.046 0.000 2.113 48 I HA -0.330 3.840 4.170 0.000 0.000 0.238 48 I C 2.143 178.246 176.117 -0.023 0.000 1.070 48 I CA 1.463 62.713 61.300 -0.084 0.000 1.332 48 I CB -0.824 37.061 38.000 -0.192 0.000 1.044 48 I HN 0.225 nan 8.210 nan 0.000 0.402 49 Y N 0.023 120.347 120.300 0.040 0.000 2.193 49 Y HA -0.295 4.255 4.550 0.000 0.000 0.285 49 Y C 2.568 178.443 175.900 -0.041 0.000 1.166 49 Y CA 1.471 59.584 58.100 0.022 0.000 1.181 49 Y CB -0.683 37.776 38.460 -0.002 0.000 0.976 49 Y HN 0.204 nan 8.280 nan 0.000 0.520 50 M N -0.795 118.822 119.600 0.028 0.000 2.123 50 M HA -0.173 4.308 4.480 0.000 0.000 0.263 50 M C 2.245 178.506 176.300 -0.065 0.000 1.069 50 M CA 1.442 56.639 55.300 -0.172 0.000 1.133 50 M CB 0.018 32.381 32.600 -0.396 0.000 1.356 50 M HN -0.017 nan 8.290 nan 0.000 0.415 51 R N 0.499 120.982 120.500 -0.028 0.000 2.105 51 R HA -0.084 4.256 4.340 0.000 0.000 0.239 51 R C 2.165 178.469 176.300 0.006 0.000 1.135 51 R CA 1.602 57.700 56.100 -0.002 0.000 0.967 51 R CB -1.315 28.986 30.300 0.001 0.000 0.861 51 R HN 0.534 nan 8.270 nan 0.000 0.442 52 A N 1.271 124.109 122.820 0.029 0.000 1.865 52 A HA -0.150 4.170 4.320 0.000 0.000 0.217 52 A C 2.436 179.942 177.584 -0.131 0.000 1.191 52 A CA 1.308 53.359 52.037 0.023 0.000 0.623 52 A CB -0.706 18.394 19.000 0.166 0.000 0.826 52 A HN 0.213 nan 8.150 nan 0.000 0.444 53 L N -0.719 120.429 121.223 -0.124 0.000 2.012 53 L HA -0.304 4.036 4.340 0.000 0.000 0.210 53 L C 2.995 179.837 176.870 -0.046 0.000 1.073 53 L CA 1.858 56.610 54.840 -0.147 0.000 0.748 53 L CB -0.719 41.371 42.059 0.052 0.000 0.891 53 L HN 0.520 nan 8.230 nan 0.000 0.431 54 Q N -0.021 119.796 119.800 0.028 0.000 2.014 54 Q HA -0.259 4.081 4.340 0.000 0.000 0.207 54 Q C 2.313 178.293 176.000 -0.034 0.000 0.993 54 Q CA 1.898 57.717 55.803 0.027 0.000 0.850 54 Q CB -0.345 28.432 28.738 0.064 0.000 0.916 54 Q HN 0.513 nan 8.270 nan 0.000 0.417 55 I N 0.183 120.724 120.570 -0.048 0.000 2.151 55 I HA -0.303 3.867 4.170 0.000 0.000 0.243 55 I C 2.255 178.306 176.117 -0.110 0.000 1.080 55 I CA 1.152 62.415 61.300 -0.062 0.000 1.339 55 I CB -0.256 37.717 38.000 -0.045 0.000 1.039 55 I HN 0.060 nan 8.210 nan 0.000 0.409 56 V N -0.882 118.913 119.914 -0.198 0.000 2.346 56 V HA -0.225 3.895 4.120 0.000 0.000 0.244 56 V C 1.791 177.638 176.094 -0.410 0.000 1.037 56 V CA 1.590 63.701 62.300 -0.315 0.000 1.029 56 V CB -0.645 30.887 31.823 -0.485 0.000 0.663 56 V HN 0.308 nan 8.190 nan 0.000 0.454 57 Y N 0.650 120.824 120.300 -0.210 0.000 2.466 57 Y HA 0.478 5.028 4.550 0.000 0.000 0.272 57 Y C 1.694 177.479 175.900 -0.190 0.000 1.169 57 Y CA 0.087 58.062 58.100 -0.208 0.000 1.285 57 Y CB -0.277 38.005 38.460 -0.298 0.000 1.078 57 Y HN 0.328 nan 8.280 nan 0.000 0.523 58 G N 1.933 110.703 108.800 -0.049 0.000 2.381 58 G HA2 -0.274 3.686 3.960 0.000 0.000 0.281 58 G HA3 -0.274 3.686 3.960 0.000 0.000 0.281 58 G C -0.475 174.352 174.900 -0.121 0.000 0.984 58 G CA 0.188 45.251 45.100 -0.062 0.000 1.339 58 G HN 0.364 nan 8.290 nan 0.000 0.485 59 I N -0.053 120.439 120.570 -0.131 0.000 2.865 59 I HA 0.628 4.798 4.170 0.000 0.000 0.302 59 I C 0.317 176.406 176.117 -0.045 0.000 1.140 59 I CA -1.345 59.774 61.300 -0.301 0.000 1.021 59 I CB 1.993 39.775 38.000 -0.363 0.000 1.233 59 I HN 0.393 nan 8.210 nan 0.000 0.427 60 R N 2.724 123.294 120.500 0.117 0.000 2.902 60 R HA 0.381 4.722 4.340 0.000 0.000 0.258 60 R C 0.499 177.099 176.300 0.499 0.000 1.071 60 R CA -0.792 55.513 56.100 0.342 0.000 1.024 60 R CB 1.388 31.877 30.300 0.315 0.000 1.184 60 R HN 0.486 nan 8.270 nan 0.000 0.492 61 L N 2.065 123.523 121.223 0.392 0.000 2.051 61 L HA -0.276 4.064 4.340 0.000 0.000 0.214 61 L C 2.007 179.211 176.870 0.556 0.000 1.076 61 L CA 2.215 57.324 54.840 0.449 0.000 0.758 61 L CB -0.432 41.789 42.059 0.270 0.000 0.890 61 L HN 0.786 nan 8.230 nan 0.000 0.433 62 E N -2.163 118.244 120.200 0.346 0.000 2.171 62 E HA -0.298 4.052 4.350 0.000 0.000 0.197 62 E C 1.857 178.565 176.600 0.181 0.000 0.997 62 E CA 1.763 58.291 56.400 0.214 0.000 0.810 62 E CB -0.868 28.835 29.700 0.006 0.000 0.738 62 E HN 0.674 nan 8.360 nan 0.000 0.467 63 H N -0.653 118.510 119.070 0.156 0.000 2.521 63 H HA -0.035 4.521 4.556 0.001 0.000 0.286 63 H C 0.973 176.218 175.328 -0.139 0.000 1.034 63 H CA 0.908 56.931 56.048 -0.041 0.000 1.278 63 H CB -0.064 29.572 29.762 -0.210 0.000 1.386 63 H HN 0.275 nan 8.280 nan 0.000 0.567 64 F N -0.726 119.347 119.950 0.205 0.000 2.773 64 F HA 0.027 4.554 4.527 0.000 0.000 0.304 64 F C 0.657 176.309 175.800 -0.247 0.000 1.129 64 F CA 0.290 58.290 58.000 -0.000 0.000 1.378 64 F CB 0.169 39.143 39.000 -0.043 0.000 1.095 64 F HN 0.056 nan 8.300 nan 0.000 0.565 65 Y N -0.942 119.459 120.300 0.168 0.000 2.660 65 Y HA 0.267 4.817 4.550 0.001 0.000 0.254 65 Y C 0.704 176.641 175.900 0.061 0.000 1.176 65 Y CA -0.756 57.414 58.100 0.116 0.000 1.195 65 Y CB -0.011 38.513 38.460 0.107 0.000 1.190 65 Y HN -0.196 nan 8.280 nan 0.000 0.535 66 M N 1.369 121.037 119.600 0.113 0.000 2.217 66 M HA 0.130 4.610 4.480 0.000 0.000 0.352 66 M C -0.233 176.100 176.300 0.055 0.000 1.376 66 M CA 0.195 55.531 55.300 0.059 0.000 1.107 66 M CB 0.493 33.101 32.600 0.013 0.000 1.723 66 M HN 0.261 nan 8.290 nan 0.000 0.461 67 M N 6.383 126.021 119.600 0.065 0.000 2.088 67 M HA 0.444 4.924 4.480 0.000 0.000 0.346 67 M C -2.215 174.111 176.300 0.044 0.000 1.111 67 M CA -1.370 53.971 55.300 0.069 0.000 1.017 67 M CB 0.691 33.343 32.600 0.087 0.000 1.568 67 M HN 0.313 nan 8.290 nan 0.000 0.445 68 P HA -0.003 nan 4.420 nan 0.000 0.266 68 P C 0.728 178.044 177.300 0.028 0.000 1.193 68 P CA -0.362 62.752 63.100 0.023 0.000 0.770 68 P CB 0.274 31.989 31.700 0.024 0.000 0.836 69 V N -0.825 119.099 119.914 0.018 0.000 2.719 69 V HA -0.027 4.093 4.120 0.000 0.000 0.252 69 V C 0.904 177.008 176.094 0.016 0.000 1.065 69 V CA 1.340 63.650 62.300 0.017 0.000 1.086 69 V CB -0.729 31.100 31.823 0.010 0.000 0.700 69 V HN 0.414 nan 8.190 nan 0.000 0.467 70 N N 1.198 119.907 118.700 0.015 0.000 2.451 70 N HA 0.177 4.918 4.740 0.000 0.000 0.264 70 N C 1.523 177.045 175.510 0.019 0.000 1.167 70 N CA 0.784 53.842 53.050 0.014 0.000 0.898 70 N CB 0.888 39.381 38.487 0.009 0.000 1.176 70 N HN 0.778 nan 8.380 nan 0.000 0.507 71 S N -0.620 115.096 115.700 0.027 0.000 2.371 71 S HA 0.058 4.529 4.470 0.000 0.000 0.221 71 S C 1.429 176.044 174.600 0.026 0.000 1.036 71 S CA 0.752 58.973 58.200 0.035 0.000 0.965 71 S CB -0.342 62.889 63.200 0.053 0.000 0.845 71 S HN 0.303 nan 8.310 nan 0.000 0.475 72 G N 1.891 110.704 108.800 0.021 0.000 2.333 72 G HA2 -0.159 3.802 3.960 0.000 0.000 0.296 72 G HA3 -0.159 3.802 3.960 0.000 0.000 0.296 72 G C 0.052 174.958 174.900 0.010 0.000 1.059 72 G CA 0.194 45.301 45.100 0.011 0.000 1.050 72 G HN 1.571 nan 8.290 nan 0.000 0.508 73 V N -2.225 117.701 119.914 0.019 0.000 2.904 73 V HA 0.734 4.854 4.120 0.000 0.000 0.305 73 V C 1.539 177.630 176.094 -0.005 0.000 1.067 73 V CA -0.042 62.270 62.300 0.021 0.000 1.044 73 V CB 1.536 33.385 31.823 0.044 0.000 1.050 73 V HN 0.237 nan 8.190 nan 0.000 0.475 74 M N 1.579 121.174 119.600 -0.009 0.000 2.334 74 M HA 0.239 4.719 4.480 0.000 0.000 0.266 74 M C -0.208 175.888 176.300 -0.341 0.000 1.082 74 M CA 1.418 56.629 55.300 -0.147 0.000 1.141 74 M CB 0.177 32.707 32.600 -0.118 0.000 1.380 74 M HN 0.793 nan 8.290 nan 0.000 0.440 75 Y N -1.162 119.130 120.300 -0.014 0.000 2.658 75 Y HA 0.282 4.832 4.550 0.000 0.000 0.362 75 Y C -1.947 173.906 175.900 -0.079 0.000 1.017 75 Y CA -2.104 55.957 58.100 -0.065 0.000 1.134 75 Y CB -0.037 38.305 38.460 -0.198 0.000 1.144 75 Y HN 0.027 nan 8.280 nan 0.000 0.655 76 P HA -0.295 nan 4.420 nan 0.000 0.218 76 P C 1.535 178.941 177.300 0.177 0.000 1.154 76 P CA 2.095 65.287 63.100 0.153 0.000 0.872 76 P CB 0.092 31.888 31.700 0.160 0.000 0.790 77 H N -1.288 117.859 119.070 0.128 0.000 2.491 77 H HA 0.035 4.592 4.556 0.001 0.000 0.290 77 H C 1.741 177.141 175.328 0.120 0.000 1.050 77 H CA 0.778 56.895 56.048 0.116 0.000 1.309 77 H CB -1.337 28.484 29.762 0.098 0.000 1.392 77 H HN 0.194 nan 8.280 nan 0.000 0.554 78 L N 0.196 121.281 121.223 -0.230 0.000 2.552 78 L HA -0.007 4.333 4.340 0.000 0.000 0.227 78 L C 1.483 178.357 176.870 0.006 0.000 1.146 78 L CA 0.206 54.967 54.840 -0.132 0.000 0.858 78 L CB -0.073 41.857 42.059 -0.216 0.000 0.969 78 L HN 0.157 nan 8.230 nan 0.000 0.451 79 M N -1.170 118.474 119.600 0.074 0.000 2.382 79 M HA 0.035 4.515 4.480 0.000 0.000 0.247 79 M C 1.812 178.244 176.300 0.220 0.000 1.104 79 M CA 0.428 55.813 55.300 0.142 0.000 1.030 79 M CB -0.328 32.364 32.600 0.152 0.000 1.424 79 M HN 0.263 nan 8.290 nan 0.000 0.486 80 E N -0.167 120.160 120.200 0.212 0.000 2.338 80 E HA -0.031 4.320 4.350 0.000 0.000 0.197 80 E C 1.929 178.697 176.600 0.281 0.000 1.007 80 E CA 1.169 57.739 56.400 0.283 0.000 0.849 80 E CB -0.558 29.334 29.700 0.319 0.000 0.774 80 E HN 0.466 nan 8.360 nan 0.000 0.506 81 G N 0.786 109.720 108.800 0.224 0.000 2.443 81 G HA2 -0.249 3.712 3.960 0.000 0.000 0.219 81 G HA3 -0.249 3.712 3.960 0.000 0.000 0.219 81 G C 1.191 176.220 174.900 0.214 0.000 1.131 81 G CA 0.521 45.736 45.100 0.190 0.000 0.775 81 G HN 0.340 nan 8.290 nan 0.000 0.547 82 F N 0.318 120.326 119.950 0.096 0.000 2.387 82 F HA 0.264 4.791 4.527 0.000 0.000 0.294 82 F C 2.174 178.085 175.800 0.185 0.000 1.093 82 F CA -0.060 58.021 58.000 0.134 0.000 1.420 82 F CB 0.011 39.074 39.000 0.105 0.000 1.086 82 F HN -0.036 nan 8.300 nan 0.000 0.531 83 L N 1.907 123.175 121.223 0.075 0.000 1.990 83 L HA -0.178 4.162 4.340 0.000 0.000 0.213 83 L C -0.396 176.373 176.870 -0.168 0.000 1.072 83 L CA 2.359 57.163 54.840 -0.060 0.000 0.755 83 L CB -2.380 39.699 42.059 0.032 0.000 0.889 83 L HN 0.073 nan 8.230 nan 0.000 0.432 84 P HA -0.256 nan 4.420 nan 0.000 0.216 84 P C 1.930 179.293 177.300 0.105 0.000 1.150 84 P CA 1.574 64.637 63.100 -0.062 0.000 0.837 84 P CB -0.278 31.347 31.700 -0.125 0.000 0.786 85 F N 1.037 120.946 119.950 -0.067 0.000 2.075 85 F HA -0.164 4.363 4.527 0.000 0.000 0.297 85 F C 2.580 178.226 175.800 -0.256 0.000 1.113 85 F CA 2.048 59.992 58.000 -0.094 0.000 1.218 85 F CB -0.963 37.943 39.000 -0.156 0.000 0.984 85 F HN -0.126 nan 8.300 nan 0.000 0.472 86 S N 0.316 115.616 115.700 -0.667 0.000 2.353 86 S HA -0.268 4.202 4.470 0.000 0.000 0.222 86 S C 1.766 176.083 174.600 -0.471 0.000 1.035 86 S CA 2.136 59.931 58.200 -0.675 0.000 1.025 86 S CB -0.756 62.146 63.200 -0.497 0.000 0.902 86 S HN 0.645 nan 8.310 nan 0.000 0.440 87 N N 0.944 119.456 118.700 -0.314 0.000 2.120 87 N HA -0.004 4.736 4.740 0.000 0.000 0.188 87 N C 1.843 177.206 175.510 -0.245 0.000 1.024 87 N CA 1.191 54.053 53.050 -0.314 0.000 0.852 87 N CB -0.260 38.124 38.487 -0.171 0.000 1.003 87 N HN 0.267 nan 8.380 nan 0.000 0.424 88 L N 0.805 122.015 121.223 -0.022 0.000 2.012 88 L HA -0.188 4.153 4.340 0.000 0.000 0.210 88 L C 1.866 178.635 176.870 -0.168 0.000 1.073 88 L CA 1.461 56.333 54.840 0.054 0.000 0.748 88 L CB -0.364 41.604 42.059 -0.151 0.000 0.891 88 L HN 0.114 nan 8.230 nan 0.000 0.431 89 V N -0.255 119.443 119.914 -0.360 0.000 2.295 89 V HA -0.299 3.821 4.120 0.000 0.000 0.246 89 V C 2.589 178.521 176.094 -0.270 0.000 1.049 89 V CA 2.304 64.416 62.300 -0.313 0.000 1.024 89 V CB -0.759 30.748 31.823 -0.525 0.000 0.648 89 V HN 0.528 nan 8.190 nan 0.000 0.447 90 T N -0.999 113.338 114.554 -0.362 0.000 2.720 90 T HA -0.244 4.106 4.350 0.000 0.000 0.268 90 T C 1.671 176.144 174.700 -0.378 0.000 1.037 90 T CA 2.184 64.056 62.100 -0.380 0.000 1.144 90 T CB -0.392 68.191 68.868 -0.476 0.000 0.864 90 T HN 0.685 nan 8.240 nan 0.000 0.444 91 H N 0.493 119.428 119.070 -0.226 0.000 2.363 91 H HA 0.204 4.760 4.556 0.000 0.000 0.301 91 H C 2.202 177.406 175.328 -0.206 0.000 1.074 91 H CA 0.697 56.592 56.048 -0.254 0.000 1.354 91 H CB -0.230 29.369 29.762 -0.270 0.000 1.397 91 H HN 0.154 nan 8.280 nan 0.000 0.516 92 L N 0.654 121.786 121.223 -0.152 0.000 2.261 92 L HA -0.194 4.146 4.340 0.000 0.000 0.216 92 L C 1.491 178.106 176.870 -0.424 0.000 1.114 92 L CA 0.797 55.410 54.840 -0.378 0.000 0.777 92 L CB -0.200 41.360 42.059 -0.831 0.000 0.910 92 L HN 0.335 nan 8.230 nan 0.000 0.440 93 D N -0.892 119.349 120.400 -0.265 0.000 2.144 93 D HA -0.178 4.462 4.640 0.000 0.000 0.199 93 D C 2.380 178.596 176.300 -0.140 0.000 0.984 93 D CA 1.596 55.493 54.000 -0.173 0.000 0.834 93 D CB 0.090 40.820 40.800 -0.117 0.000 0.955 93 D HN 0.212 nan 8.370 nan 0.000 0.465 94 S N -1.185 114.454 115.700 -0.102 0.000 2.421 94 S HA -0.056 4.414 4.470 0.000 0.000 0.224 94 S C 1.775 176.393 174.600 0.030 0.000 1.035 94 S CA 0.026 58.198 58.200 -0.046 0.000 0.953 94 S CB -0.294 62.870 63.200 -0.060 0.000 0.810 94 S HN 0.172 nan 8.310 nan 0.000 0.497 95 F N 2.313 122.188 119.950 -0.125 0.000 2.149 95 F HA 0.340 4.868 4.527 0.000 0.000 0.294 95 F C 1.773 177.425 175.800 -0.247 0.000 1.095 95 F CA 0.863 58.806 58.000 -0.096 0.000 1.276 95 F CB -0.542 38.472 39.000 0.023 0.000 1.023 95 F HN 0.160 nan 8.300 nan 0.000 0.480 96 L N 0.476 121.419 121.223 -0.466 0.000 2.083 96 L HA -0.146 4.194 4.340 0.000 0.000 0.209 96 L C -0.503 176.091 176.870 -0.459 0.000 1.083 96 L CA 1.225 55.696 54.840 -0.614 0.000 0.752 96 L CB -2.118 39.538 42.059 -0.673 0.000 0.899 96 L HN 0.107 nan 8.230 nan 0.000 0.433 97 P HA -0.189 nan 4.420 nan 0.000 0.216 97 P C 1.780 178.916 177.300 -0.274 0.000 1.150 97 P CA 1.508 64.468 63.100 -0.234 0.000 0.843 97 P CB 0.041 31.646 31.700 -0.157 0.000 0.787 98 I N -1.091 119.261 120.570 -0.364 0.000 2.226 98 I HA -0.238 3.932 4.170 0.000 0.000 0.245 98 I C 1.461 177.250 176.117 -0.547 0.000 1.100 98 I CA 1.320 62.353 61.300 -0.444 0.000 1.374 98 I CB -0.705 36.961 38.000 -0.556 0.000 1.057 98 I HN -0.023 nan 8.210 nan 0.000 0.413 99 C N 1.738 120.616 119.300 -0.705 0.000 2.507 99 C HA 0.145 4.605 4.460 0.000 0.000 0.301 99 C C 1.104 175.939 174.990 -0.259 0.000 1.351 99 C CA -0.343 58.386 59.018 -0.482 0.000 1.650 99 C CB -1.911 25.491 27.740 -0.563 0.000 1.676 99 C HN 0.481 nan 8.230 nan 0.000 0.594 100 R N -1.605 118.752 120.500 -0.237 0.000 3.872 100 R HA -0.135 4.205 4.340 0.000 0.000 0.341 100 R C -0.665 175.572 176.300 -0.105 0.000 1.172 100 R CA 0.413 56.428 56.100 -0.143 0.000 0.901 100 R CB -2.257 27.982 30.300 -0.102 0.000 1.422 100 R HN 0.453 nan 8.270 nan 0.000 0.523 101 V N 1.968 121.790 119.914 -0.154 0.000 2.357 101 V HA 0.277 4.397 4.120 0.000 0.000 0.284 101 V C 0.940 176.954 176.094 -0.133 0.000 1.018 101 V CA -0.558 61.675 62.300 -0.111 0.000 0.841 101 V CB 1.771 33.474 31.823 -0.201 0.000 0.991 101 V HN 0.143 nan 8.190 nan 0.000 0.437 102 N N 2.594 121.263 118.700 -0.052 0.000 2.294 102 N HA 0.017 4.758 4.740 0.000 0.000 0.186 102 N C 0.683 176.193 175.510 -0.000 0.000 1.107 102 N CA 0.268 53.293 53.050 -0.043 0.000 0.884 102 N CB 0.599 39.068 38.487 -0.031 0.000 1.030 102 N HN 0.829 nan 8.380 nan 0.000 0.482 103 D N -0.040 120.388 120.400 0.045 0.000 2.722 103 D HA -0.004 4.636 4.640 0.000 0.000 0.239 103 D C -0.099 176.265 176.300 0.106 0.000 1.249 103 D CA -0.629 53.419 54.000 0.079 0.000 0.830 103 D CB -0.960 39.905 40.800 0.108 0.000 1.025 103 D HN -0.009 nan 8.370 nan 0.000 0.486 104 F N 2.574 122.440 119.950 -0.140 0.000 2.429 104 F HA 0.253 4.780 4.527 0.000 0.000 0.348 104 F C 0.383 176.132 175.800 -0.084 0.000 1.109 104 F CA -0.370 57.503 58.000 -0.211 0.000 1.232 104 F CB 0.804 39.539 39.000 -0.441 0.000 1.157 104 F HN 0.053 nan 8.300 nan 0.000 0.564 105 E N 1.529 121.263 120.200 -0.777 0.000 2.393 105 E HA 0.284 4.634 4.350 0.000 0.000 0.273 105 E C 0.067 176.300 176.600 -0.612 0.000 0.918 105 E CA -0.526 55.597 56.400 -0.462 0.000 0.773 105 E CB 1.508 31.090 29.700 -0.196 0.000 1.275 105 E HN 0.565 nan 8.360 nan 0.000 0.451 106 T N -0.297 114.122 114.554 -0.224 0.000 2.778 106 T HA -0.239 4.111 4.350 0.000 0.000 0.269 106 T C 1.881 176.597 174.700 0.028 0.000 1.050 106 T CA 1.443 63.525 62.100 -0.031 0.000 1.137 106 T CB -0.464 68.501 68.868 0.162 0.000 0.860 106 T HN 0.570 nan 8.240 nan 0.000 0.468 107 A N 2.019 124.819 122.820 -0.033 0.000 2.070 107 A HA -0.126 4.194 4.320 0.000 0.000 0.220 107 A C 2.118 179.696 177.584 -0.010 0.000 1.159 107 A CA 1.431 53.468 52.037 0.001 0.000 0.656 107 A CB -0.584 18.409 19.000 -0.011 0.000 0.800 107 A HN 0.412 nan 8.150 nan 0.000 0.453 108 D N 0.131 120.453 120.400 -0.129 0.000 2.144 108 D HA -0.128 4.512 4.640 0.000 0.000 0.199 108 D C 1.790 178.178 176.300 0.146 0.000 0.984 108 D CA 1.063 55.041 54.000 -0.037 0.000 0.834 108 D CB -0.115 40.551 40.800 -0.225 0.000 0.955 108 D HN 0.388 nan 8.370 nan 0.000 0.465 109 I N 0.482 121.148 120.570 0.160 0.000 2.277 109 I HA -0.108 4.062 4.170 0.000 0.000 0.243 109 I C 2.498 178.781 176.117 0.276 0.000 1.094 109 I CA 0.635 62.126 61.300 0.318 0.000 1.393 109 I CB -0.990 37.249 38.000 0.399 0.000 1.078 109 I HN 0.006 nan 8.210 nan 0.000 0.417 110 L N -0.615 120.739 121.223 0.220 0.000 2.240 110 L HA -0.061 4.279 4.340 0.000 0.000 0.211 110 L C 0.976 177.894 176.870 0.079 0.000 1.106 110 L CA 0.539 55.447 54.840 0.114 0.000 0.793 110 L CB 0.038 42.118 42.059 0.035 0.000 0.927 110 L HN 0.286 nan 8.230 nan 0.000 0.446 111 C N 0.643 119.991 119.300 0.080 0.000 3.432 111 C HA 0.371 4.831 4.460 0.000 0.000 0.242 111 C C -2.559 172.464 174.990 0.055 0.000 1.152 111 C CA -1.481 57.568 59.018 0.052 0.000 1.242 111 C CB -0.012 27.744 27.740 0.027 0.000 1.802 111 C HN -0.032 nan 8.230 nan 0.000 0.577 112 P HA 0.391 nan 4.420 nan 0.000 0.275 112 P C -0.866 176.453 177.300 0.032 0.000 1.228 112 P CA 0.168 63.318 63.100 0.084 0.000 0.786 112 P CB 0.689 32.466 31.700 0.127 0.000 0.927 113 K N 1.314 121.717 120.400 0.006 0.000 2.164 113 K HA 0.592 4.912 4.320 0.000 0.000 0.258 113 K C 1.125 177.703 176.600 -0.037 0.000 0.951 113 K CA -0.568 55.701 56.287 -0.029 0.000 0.844 113 K CB 0.857 33.332 32.500 -0.042 0.000 1.099 113 K HN 0.283 nan 8.250 nan 0.000 0.435 114 A N 2.828 125.622 122.820 -0.043 0.000 1.859 114 A HA -0.245 4.075 4.320 0.000 0.000 0.217 114 A C 1.552 179.150 177.584 0.023 0.000 1.198 114 A CA 1.833 53.868 52.037 -0.003 0.000 0.629 114 A CB -0.408 18.553 19.000 -0.065 0.000 0.830 114 A HN 0.744 nan 8.150 nan 0.000 0.446 115 K N -0.923 119.477 120.400 -0.001 0.000 2.025 115 K HA -0.105 4.216 4.320 0.000 0.000 0.207 115 K C 2.387 178.918 176.600 -0.115 0.000 1.049 115 K CA 1.440 57.722 56.287 -0.009 0.000 0.933 115 K CB -0.217 32.285 32.500 0.003 0.000 0.714 115 K HN 0.382 nan 8.250 nan 0.000 0.438 116 R N 0.365 120.740 120.500 -0.208 0.000 2.083 116 R HA -0.117 4.223 4.340 0.000 0.000 0.237 116 R C 2.566 178.369 176.300 -0.827 0.000 1.137 116 R CA 2.084 57.878 56.100 -0.511 0.000 0.951 116 R CB -0.671 29.367 30.300 -0.436 0.000 0.851 116 R HN 0.400 nan 8.270 nan 0.000 0.434 117 T N -1.516 112.803 114.554 -0.392 0.000 2.951 117 T HA -0.099 4.251 4.350 0.000 0.000 0.268 117 T C 1.995 176.688 174.700 -0.012 0.000 1.073 117 T CA 1.215 63.223 62.100 -0.153 0.000 1.134 117 T CB -0.155 68.777 68.868 0.107 0.000 0.884 117 T HN 0.277 nan 8.240 nan 0.000 0.479 118 S N 1.260 116.948 115.700 -0.019 0.000 2.428 118 S HA -0.011 4.459 4.470 0.000 0.000 0.230 118 S C 2.226 176.874 174.600 0.080 0.000 1.014 118 S CA 0.392 58.632 58.200 0.067 0.000 0.957 118 S CB -0.492 62.763 63.200 0.090 0.000 0.784 118 S HN 0.539 nan 8.310 nan 0.000 0.499 119 R N 0.142 120.634 120.500 -0.014 0.000 2.075 119 R HA 0.033 4.373 4.340 0.000 0.000 0.232 119 R C 2.009 178.463 176.300 0.256 0.000 1.126 119 R CA 1.727 57.865 56.100 0.064 0.000 0.963 119 R CB -0.424 29.869 30.300 -0.012 0.000 0.858 119 R HN 0.591 nan 8.270 nan 0.000 0.435 120 F N 0.673 120.719 119.950 0.160 0.000 2.075 120 F HA -0.236 4.292 4.527 0.000 0.000 0.297 120 F C 2.268 178.183 175.800 0.192 0.000 1.113 120 F CA 0.533 58.642 58.000 0.182 0.000 1.218 120 F CB -0.279 38.899 39.000 0.297 0.000 0.984 120 F HN 0.024 nan 8.300 nan 0.000 0.472 121 L N -0.536 120.922 121.223 0.391 0.000 2.127 121 L HA -0.225 4.115 4.340 0.000 0.000 0.211 121 L C 2.497 179.499 176.870 0.219 0.000 1.089 121 L CA 0.923 55.920 54.840 0.262 0.000 0.757 121 L CB -0.734 41.422 42.059 0.163 0.000 0.899 121 L HN 0.087 nan 8.230 nan 0.000 0.434 122 S N 0.059 115.903 115.700 0.240 0.000 2.368 122 S HA -0.128 4.342 4.470 0.000 0.000 0.225 122 S C 2.054 176.790 174.600 0.226 0.000 1.030 122 S CA 1.287 59.658 58.200 0.286 0.000 0.999 122 S CB -0.554 62.809 63.200 0.272 0.000 0.844 122 S HN 0.615 nan 8.310 nan 0.000 0.459 123 G N 1.434 110.343 108.800 0.181 0.000 2.418 123 G HA2 -0.144 3.816 3.960 0.000 0.000 0.217 123 G HA3 -0.144 3.816 3.960 0.000 0.000 0.217 123 G C 1.351 176.312 174.900 0.101 0.000 1.158 123 G CA 0.657 45.821 45.100 0.107 0.000 0.771 123 G HN 0.467 nan 8.290 nan 0.000 0.545 124 I N 0.361 121.008 120.570 0.128 0.000 2.163 124 I HA -0.120 4.050 4.170 0.000 0.000 0.240 124 I C 2.668 178.924 176.117 0.232 0.000 1.081 124 I CA 0.839 62.248 61.300 0.181 0.000 1.353 124 I CB -0.209 37.952 38.000 0.268 0.000 1.054 124 I HN 0.113 nan 8.210 nan 0.000 0.407 125 I N 0.983 121.659 120.570 0.176 0.000 2.248 125 I HA -0.340 3.830 4.170 0.000 0.000 0.248 125 I C 2.204 178.443 176.117 0.205 0.000 1.107 125 I CA 1.293 62.660 61.300 0.111 0.000 1.373 125 I CB -0.492 37.503 38.000 -0.007 0.000 1.055 125 I HN 0.342 nan 8.210 nan 0.000 0.418 126 N N 0.747 119.605 118.700 0.264 0.000 2.058 126 N HA -0.228 4.512 4.740 0.000 0.000 0.191 126 N C 1.809 177.473 175.510 0.256 0.000 1.037 126 N CA 1.470 54.685 53.050 0.274 0.000 0.848 126 N CB -0.760 37.832 38.487 0.176 0.000 1.021 126 N HN 0.324 nan 8.380 nan 0.000 0.422 127 F N 1.683 121.688 119.950 0.091 0.000 2.120 127 F HA -0.103 4.424 4.527 0.000 0.000 0.300 127 F C 2.190 178.083 175.800 0.156 0.000 1.095 127 F CA 1.119 59.176 58.000 0.096 0.000 1.249 127 F CB -0.235 38.764 39.000 -0.001 0.000 0.995 127 F HN -0.047 nan 8.300 nan 0.000 0.480 128 I N -0.336 120.249 120.570 0.025 0.000 2.264 128 I HA -0.358 3.813 4.170 0.000 0.000 0.248 128 I C 2.179 178.175 176.117 -0.202 0.000 1.111 128 I CA 1.737 62.950 61.300 -0.145 0.000 1.382 128 I CB -0.535 37.429 38.000 -0.060 0.000 1.060 128 I HN 0.215 nan 8.210 nan 0.000 0.418 129 H N -1.047 118.029 119.070 0.010 0.000 2.389 129 H HA -0.193 4.363 4.556 0.000 0.000 0.299 129 H C 1.905 177.232 175.328 -0.001 0.000 1.081 129 H CA 1.889 57.953 56.048 0.027 0.000 1.345 129 H CB -0.067 29.747 29.762 0.087 0.000 1.393 129 H HN 0.233 nan 8.280 nan 0.000 0.520 130 F N 2.096 122.018 119.950 -0.046 0.000 2.134 130 F HA -0.175 4.352 4.527 0.000 0.000 0.299 130 F C 2.352 178.019 175.800 -0.222 0.000 1.097 130 F CA 1.406 59.338 58.000 -0.113 0.000 1.264 130 F CB 0.057 38.994 39.000 -0.106 0.000 1.001 130 F HN 0.061 nan 8.300 nan 0.000 0.479 131 R N 0.207 120.506 120.500 -0.335 0.000 2.148 131 R HA -0.087 4.253 4.340 0.000 0.000 0.227 131 R C 1.819 177.961 176.300 -0.262 0.000 1.103 131 R CA 1.643 57.520 56.100 -0.373 0.000 0.983 131 R CB -1.242 28.766 30.300 -0.486 0.000 0.874 131 R HN 0.312 nan 8.270 nan 0.000 0.451 132 E N 0.824 120.902 120.200 -0.203 0.000 2.085 132 E HA -0.179 4.171 4.350 0.000 0.000 0.194 132 E C 2.064 178.578 176.600 -0.144 0.000 0.994 132 E CA 1.372 57.693 56.400 -0.131 0.000 0.801 132 E CB -0.154 29.506 29.700 -0.067 0.000 0.743 132 E HN 0.540 nan 8.360 nan 0.000 0.453 133 A N 0.426 123.121 122.820 -0.208 0.000 1.902 133 A HA -0.192 4.128 4.320 0.000 0.000 0.217 133 A C 2.404 179.832 177.584 -0.260 0.000 1.181 133 A CA 1.261 53.154 52.037 -0.239 0.000 0.623 133 A CB -0.712 18.093 19.000 -0.325 0.000 0.818 133 A HN 0.390 nan 8.150 nan 0.000 0.443 134 C N -1.334 117.756 119.300 -0.350 0.000 2.435 134 C HA -0.008 4.452 4.460 0.000 0.000 0.279 134 C C 2.737 177.692 174.990 -0.059 0.000 1.321 134 C CA 0.832 59.721 59.018 -0.215 0.000 1.752 134 C CB -1.267 26.335 27.740 -0.230 0.000 1.959 134 C HN 0.612 nan 8.230 nan 0.000 0.500 135 R N 1.130 121.582 120.500 -0.080 0.000 2.083 135 R HA -0.197 4.143 4.340 0.000 0.000 0.237 135 R C 2.244 178.574 176.300 0.050 0.000 1.137 135 R CA 2.157 58.256 56.100 -0.001 0.000 0.951 135 R CB -0.458 29.818 30.300 -0.040 0.000 0.851 135 R HN 0.718 nan 8.270 nan 0.000 0.434 136 E N -0.555 119.635 120.200 -0.018 0.000 2.049 136 E HA -0.185 4.165 4.350 0.000 0.000 0.198 136 E C 1.610 178.190 176.600 -0.033 0.000 1.007 136 E CA 2.386 58.767 56.400 -0.032 0.000 0.809 136 E CB -0.143 29.518 29.700 -0.064 0.000 0.749 136 E HN 0.237 nan 8.360 nan 0.000 0.450 137 T N -0.291 114.241 114.554 -0.037 0.000 2.684 137 T HA -0.221 4.129 4.350 0.000 0.000 0.267 137 T C 1.494 176.213 174.700 0.032 0.000 1.036 137 T CA 1.555 63.614 62.100 -0.067 0.000 1.148 137 T CB -0.650 68.215 68.868 -0.005 0.000 0.863 137 T HN 0.371 nan 8.240 nan 0.000 0.436 138 Y N 1.614 121.947 120.300 0.056 0.000 2.145 138 Y HA -0.108 4.443 4.550 0.000 0.000 0.286 138 Y C 2.352 178.341 175.900 0.149 0.000 1.145 138 Y CA 1.349 59.544 58.100 0.158 0.000 1.148 138 Y CB -0.317 38.199 38.460 0.092 0.000 0.981 138 Y HN 0.054 nan 8.280 nan 0.000 0.507 139 M N -0.014 119.709 119.600 0.204 0.000 2.296 139 M HA -0.195 4.285 4.480 0.000 0.000 0.265 139 M C 2.093 178.438 176.300 0.076 0.000 1.064 139 M CA 1.653 57.033 55.300 0.132 0.000 1.109 139 M CB -0.756 31.924 32.600 0.134 0.000 1.396 139 M HN 0.459 nan 8.290 nan 0.000 0.430 140 E N 0.195 120.393 120.200 -0.003 0.000 2.072 140 E HA -0.149 4.201 4.350 0.000 0.000 0.190 140 E C 1.763 178.380 176.600 0.029 0.000 0.982 140 E CA 1.040 57.413 56.400 -0.046 0.000 0.803 140 E CB 0.117 29.693 29.700 -0.207 0.000 0.755 140 E HN 0.310 nan 8.360 nan 0.000 0.453 141 F N 0.454 120.428 119.950 0.040 0.000 2.146 141 F HA -0.115 4.412 4.527 0.000 0.000 0.298 141 F C 2.156 178.012 175.800 0.093 0.000 1.096 141 F CA 0.581 58.627 58.000 0.077 0.000 1.275 141 F CB -0.580 38.411 39.000 -0.016 0.000 1.008 141 F HN 0.118 nan 8.300 nan 0.000 0.480 142 L N -0.371 120.905 121.223 0.088 0.000 2.017 142 L HA -0.231 4.109 4.340 0.000 0.000 0.208 142 L C 2.354 179.320 176.870 0.159 0.000 1.073 142 L CA 1.727 56.579 54.840 0.019 0.000 0.745 142 L CB -0.947 41.038 42.059 -0.123 0.000 0.894 142 L HN 0.421 nan 8.230 nan 0.000 0.432 143 W N 0.217 121.531 121.300 0.023 0.000 2.350 143 W HA -0.231 4.429 4.660 0.000 0.000 0.289 143 W C 2.073 178.605 176.519 0.022 0.000 1.215 143 W CA 1.731 59.087 57.345 0.018 0.000 1.236 143 W CB -0.177 29.280 29.460 -0.005 0.000 1.130 143 W HN 0.375 nan 8.180 nan 0.000 0.541 144 Q N -0.931 118.962 119.800 0.155 0.000 2.119 144 Q HA -0.212 4.128 4.340 0.000 0.000 0.201 144 Q C 1.920 177.799 176.000 -0.202 0.000 0.972 144 Q CA 1.753 57.543 55.803 -0.021 0.000 0.847 144 Q CB -0.496 28.282 28.738 0.067 0.000 0.903 144 Q HN 0.395 nan 8.270 nan 0.000 0.433 145 Y N 0.659 120.927 120.300 -0.053 0.000 2.397 145 Y HA -0.065 4.485 4.550 0.000 0.000 0.292 145 Y C 2.176 178.007 175.900 -0.115 0.000 1.115 145 Y CA 0.882 58.938 58.100 -0.073 0.000 1.208 145 Y CB 0.270 38.698 38.460 -0.053 0.000 1.046 145 Y HN 0.043 nan 8.280 nan 0.000 0.552 146 K N -1.238 119.153 120.400 -0.015 0.000 2.432 146 K HA -0.003 4.318 4.320 0.000 0.000 0.196 146 K C 1.916 178.376 176.600 -0.233 0.000 1.038 146 K CA 1.253 57.484 56.287 -0.093 0.000 0.986 146 K CB -0.033 32.427 32.500 -0.067 0.000 0.782 146 K HN -0.000 nan 8.250 nan 0.000 0.485 147 S N 0.107 115.583 115.700 -0.373 0.000 2.458 147 S HA 0.056 4.527 4.470 0.000 0.000 0.223 147 S C 1.534 175.967 174.600 -0.279 0.000 1.019 147 S CA 0.486 58.404 58.200 -0.470 0.000 0.937 147 S CB -0.068 62.667 63.200 -0.775 0.000 0.788 147 S HN 0.407 nan 8.310 nan 0.000 0.511 148 S N 0.935 116.499 115.700 -0.227 0.000 2.496 148 S HA 0.304 4.774 4.470 0.000 0.000 0.224 148 S C 1.851 176.386 174.600 -0.108 0.000 0.996 148 S CA 0.602 58.700 58.200 -0.169 0.000 0.927 148 S CB -0.006 63.067 63.200 -0.212 0.000 0.774 148 S HN 0.610 nan 8.310 nan 0.000 0.524 149 A N 1.275 124.041 122.820 -0.091 0.000 2.123 149 A HA 0.018 4.338 4.320 0.000 0.000 0.214 149 A C 1.592 179.136 177.584 -0.067 0.000 1.152 149 A CA 0.798 52.802 52.037 -0.055 0.000 0.728 149 A CB -0.128 18.854 19.000 -0.030 0.000 0.814 149 A HN 0.259 nan 8.150 nan 0.000 0.464 150 D N -0.138 120.202 120.400 -0.100 0.000 2.162 150 D HA -0.033 4.608 4.640 0.000 0.000 0.205 150 D C 1.419 177.673 176.300 -0.077 0.000 0.964 150 D CA 0.716 54.661 54.000 -0.093 0.000 0.847 150 D CB -0.135 40.587 40.800 -0.131 0.000 0.988 150 D HN 0.103 nan 8.370 nan 0.000 0.480 151 K N 0.359 120.706 120.400 -0.090 0.000 2.585 151 K HA -0.002 4.318 4.320 0.000 0.000 0.194 151 K C 1.593 178.162 176.600 -0.052 0.000 1.037 151 K CA 0.199 56.445 56.287 -0.068 0.000 0.964 151 K CB 0.091 32.545 32.500 -0.077 0.000 0.787 151 K HN 0.178 nan 8.250 nan 0.000 0.488 152 M N -0.104 119.466 119.600 -0.051 0.000 2.276 152 M HA -0.029 4.452 4.480 0.000 0.000 0.262 152 M C 1.823 178.108 176.300 -0.026 0.000 1.098 152 M CA 1.368 56.645 55.300 -0.038 0.000 1.167 152 M CB -0.575 32.003 32.600 -0.035 0.000 1.337 152 M HN 0.096 nan 8.290 nan 0.000 0.446 153 Q N -0.301 119.484 119.800 -0.026 0.000 2.291 153 Q HA -0.169 4.171 4.340 0.000 0.000 0.205 153 Q C 1.714 177.708 176.000 -0.010 0.000 0.970 153 Q CA 0.892 56.686 55.803 -0.015 0.000 0.876 153 Q CB -0.036 28.692 28.738 -0.017 0.000 0.935 153 Q HN 0.564 nan 8.270 nan 0.000 0.455 154 Q N 0.022 119.811 119.800 -0.018 0.000 2.444 154 Q HA 0.029 4.369 4.340 0.000 0.000 0.206 154 Q C 1.406 177.405 176.000 -0.002 0.000 0.948 154 Q CA 0.175 55.971 55.803 -0.012 0.000 0.946 154 Q CB 0.423 29.147 28.738 -0.022 0.000 1.027 154 Q HN 0.325 nan 8.270 nan 0.000 0.513 155 L N -0.959 120.263 121.223 -0.001 0.000 2.717 155 L HA 0.180 4.521 4.340 0.000 0.000 0.239 155 L C 1.052 177.943 176.870 0.035 0.000 1.086 155 L CA 0.156 55.002 54.840 0.010 0.000 0.897 155 L CB 0.377 42.429 42.059 -0.011 0.000 1.214 155 L HN 0.119 nan 8.230 nan 0.000 0.508 156 N N -0.018 118.698 118.700 0.027 0.000 2.251 156 N HA -0.023 4.717 4.740 0.000 0.000 0.181 156 N C 1.814 177.369 175.510 0.075 0.000 1.019 156 N CA 1.200 54.281 53.050 0.052 0.000 0.862 156 N CB -0.029 38.472 38.487 0.023 0.000 0.992 156 N HN 0.289 nan 8.380 nan 0.000 0.429 157 A N 0.580 123.425 122.820 0.041 0.000 1.930 157 A HA 0.067 4.387 4.320 0.000 0.000 0.217 157 A C 2.182 179.786 177.584 0.032 0.000 1.175 157 A CA 1.706 53.761 52.037 0.030 0.000 0.627 157 A CB -0.858 18.150 19.000 0.014 0.000 0.815 157 A HN 0.309 nan 8.150 nan 0.000 0.443 158 A N -1.370 121.475 122.820 0.041 0.000 2.014 158 A HA -0.053 4.267 4.320 0.000 0.000 0.218 158 A C 1.956 179.575 177.584 0.058 0.000 1.163 158 A CA 1.871 53.930 52.037 0.038 0.000 0.652 158 A CB -0.672 18.349 19.000 0.035 0.000 0.808 158 A HN 0.739 nan 8.150 nan 0.000 0.449 159 H N -0.586 118.479 119.070 -0.008 0.000 2.307 159 H HA -0.065 4.491 4.556 0.000 0.000 0.303 159 H C 2.186 177.511 175.328 -0.006 0.000 1.073 159 H CA 1.969 58.013 56.048 -0.007 0.000 1.338 159 H CB -0.201 29.556 29.762 -0.007 0.000 1.389 159 H HN 0.499 nan 8.280 nan 0.000 0.503 160 Q N 0.107 119.906 119.800 -0.002 0.000 2.135 160 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 160 Q C 2.226 178.180 176.000 -0.077 0.000 0.981 160 Q CA 1.843 57.614 55.803 -0.053 0.000 0.856 160 Q CB -0.049 28.698 28.738 0.014 0.000 0.902 160 Q HN 0.584 nan 8.270 nan 0.000 0.425 161 E N 0.081 120.252 120.200 -0.048 0.000 2.107 161 E HA -0.132 4.218 4.350 0.000 0.000 0.191 161 E C 1.652 178.214 176.600 -0.063 0.000 0.982 161 E CA 1.134 57.508 56.400 -0.042 0.000 0.809 161 E CB -0.108 29.580 29.700 -0.020 0.000 0.756 161 E HN 0.398 nan 8.360 nan 0.000 0.459 162 A N 1.011 123.780 122.820 -0.085 0.000 2.015 162 A HA -0.086 4.234 4.320 0.000 0.000 0.219 162 A C 2.184 179.685 177.584 -0.137 0.000 1.163 162 A CA 0.914 52.894 52.037 -0.095 0.000 0.646 162 A CB -0.466 18.485 19.000 -0.081 0.000 0.806 162 A HN 0.317 nan 8.150 nan 0.000 0.448 163 L N -1.454 119.642 121.223 -0.211 0.000 2.156 163 L HA 0.089 4.429 4.340 0.000 0.000 0.208 163 L C 2.329 179.137 176.870 -0.105 0.000 1.095 163 L CA 1.735 56.456 54.840 -0.199 0.000 0.770 163 L CB -0.261 41.640 42.059 -0.262 0.000 0.914 163 L HN 0.455 nan 8.230 nan 0.000 0.439 164 M N -1.858 117.693 119.600 -0.082 0.000 2.556 164 M HA -0.053 4.427 4.480 0.000 0.000 0.245 164 M C 1.754 178.030 176.300 -0.039 0.000 1.128 164 M CA 0.764 56.034 55.300 -0.050 0.000 1.069 164 M CB 0.103 32.679 32.600 -0.039 0.000 1.469 164 M HN 0.046 nan 8.290 nan 0.000 0.494 165 K N -0.116 120.258 120.400 -0.043 0.000 2.186 165 K HA 0.035 4.356 4.320 0.000 0.000 0.202 165 K C 1.705 178.288 176.600 -0.029 0.000 1.052 165 K CA 0.694 56.962 56.287 -0.032 0.000 0.965 165 K CB 0.154 32.637 32.500 -0.029 0.000 0.746 165 K HN 0.355 nan 8.250 nan 0.000 0.457 166 L N 0.998 122.198 121.223 -0.038 0.000 2.156 166 L HA -0.155 4.185 4.340 0.000 0.000 0.208 166 L C 2.228 179.083 176.870 -0.025 0.000 1.095 166 L CA 1.148 55.970 54.840 -0.031 0.000 0.770 166 L CB 0.003 42.039 42.059 -0.038 0.000 0.914 166 L HN 0.133 nan 8.230 nan 0.000 0.439 167 E N 0.145 120.328 120.200 -0.029 0.000 2.153 167 E HA -0.255 4.096 4.350 0.000 0.000 0.194 167 E C 2.213 178.803 176.600 -0.017 0.000 0.988 167 E CA 1.190 57.577 56.400 -0.022 0.000 0.811 167 E CB 0.047 29.732 29.700 -0.025 0.000 0.746 167 E HN 0.221 nan 8.360 nan 0.000 0.466 168 R N -0.626 119.864 120.500 -0.018 0.000 2.075 168 R HA 0.051 4.391 4.340 0.000 0.000 0.226 168 R C 0.663 176.956 176.300 -0.011 0.000 1.114 168 R CA 0.211 56.303 56.100 -0.013 0.000 0.972 168 R CB 0.032 30.324 30.300 -0.014 0.000 0.869 168 R HN 0.143 nan 8.270 nan 0.000 0.437 1123 K N 1.715 122.111 120.400 -0.007 0.000 2.444 1123 K HA 0.147 4.468 4.320 0.000 0.000 0.193 1123 K C 0.370 176.967 176.600 -0.005 0.000 1.024 1123 K CA 0.197 56.480 56.287 -0.006 0.000 1.077 1123 K CB 0.157 32.653 32.500 -0.006 0.000 0.833 1123 K HN 0.220 nan 8.250 nan 0.000 0.517 1124 E N 1.483 121.680 120.200 -0.005 0.000 2.413 1124 E HA 0.004 4.354 4.350 0.000 0.000 0.263 1124 E C -0.228 176.371 176.600 -0.002 0.000 1.015 1124 E CA -0.152 56.246 56.400 -0.003 0.000 0.916 1124 E CB 0.867 30.565 29.700 -0.003 0.000 0.947 1124 E HN -0.175 nan 8.360 nan 0.000 0.440 1125 V N 3.125 123.038 119.914 -0.001 0.000 3.653 1125 V HA 0.158 4.278 4.120 0.000 0.000 0.282 1125 V C -0.698 175.397 176.094 0.001 0.000 0.993 1125 V CA 0.422 62.722 62.300 -0.000 0.000 0.986 1125 V CB 1.347 33.170 31.823 0.000 0.000 1.249 1125 V HN 0.956 nan 8.190 nan 0.000 0.423 1126 D N 0.855 121.257 120.400 0.003 0.000 2.474 1126 D HA 0.104 4.744 4.640 0.000 0.000 0.234 1126 D C -0.235 176.068 176.300 0.006 0.000 1.323 1126 D CA -0.369 53.634 54.000 0.004 0.000 0.915 1126 D CB 0.512 41.314 40.800 0.004 0.000 1.487 1126 D HN 0.548 nan 8.370 nan 0.000 0.524 1127 E N 1.218 121.422 120.200 0.007 0.000 2.482 1127 E HA -0.078 4.272 4.350 0.000 0.000 0.200 1127 E C -0.399 176.209 176.600 0.013 0.000 1.147 1127 E CA 0.704 57.110 56.400 0.009 0.000 0.912 1127 E CB 0.029 29.735 29.700 0.009 0.000 0.938 1127 E HN 0.483 nan 8.360 nan 0.000 0.519 1128 D N -1.338 119.069 120.400 0.013 0.000 2.846 1128 D HA 0.124 4.765 4.640 0.000 0.000 0.279 1128 D C 0.287 176.596 176.300 0.016 0.000 1.222 1128 D CA -0.424 53.586 54.000 0.017 0.000 0.769 1128 D CB 0.399 41.211 40.800 0.019 0.000 1.299 1128 D HN -0.197 nan 8.370 nan 0.000 0.537 1129 T N -1.800 112.763 114.554 0.014 0.000 3.786 1129 T HA -0.052 4.298 4.350 0.000 0.000 0.312 1129 T C 1.254 175.961 174.700 0.011 0.000 0.902 1129 T CA 0.389 62.497 62.100 0.013 0.000 1.133 1129 T CB 0.004 68.878 68.868 0.010 0.000 1.109 1129 T HN 0.244 nan 8.240 nan 0.000 0.521 1130 T N 1.264 115.823 114.554 0.008 0.000 3.035 1130 T HA 0.225 4.575 4.350 0.000 0.000 0.259 1130 T C 1.452 176.155 174.700 0.005 0.000 1.078 1130 T CA 1.241 63.344 62.100 0.005 0.000 1.132 1130 T CB -0.071 68.798 68.868 0.002 0.000 0.900 1130 T HN 0.157 nan 8.240 nan 0.000 0.480 1131 V N 0.596 120.516 119.914 0.010 0.000 3.240 1131 V HA 0.109 4.229 4.120 0.000 0.000 0.218 1131 V C 2.786 178.895 176.094 0.024 0.000 1.190 1131 V CA 1.175 63.483 62.300 0.013 0.000 1.280 1131 V CB -0.338 31.492 31.823 0.012 0.000 1.244 1131 V HN 0.542 nan 8.190 nan 0.000 0.512 1132 T N -1.223 113.348 114.554 0.028 0.000 2.962 1132 T HA -0.008 4.343 4.350 0.000 0.000 0.270 1132 T C 1.734 176.461 174.700 0.046 0.000 1.088 1132 T CA 1.390 63.513 62.100 0.038 0.000 1.127 1132 T CB -0.303 68.586 68.868 0.035 0.000 0.883 1132 T HN 0.303 nan 8.240 nan 0.000 0.493 1133 I N 2.058 122.652 120.570 0.040 0.000 2.206 1133 I HA 0.023 4.193 4.170 0.000 0.000 0.239 1133 I C -0.345 175.806 176.117 0.056 0.000 1.078 1133 I CA 0.490 61.817 61.300 0.045 0.000 1.367 1133 I CB -0.822 37.199 38.000 0.035 0.000 1.078 1133 I HN 0.168 nan 8.210 nan 0.000 0.413 1134 P HA -0.172 nan 4.420 nan 0.000 0.219 1134 P C 1.703 179.055 177.300 0.087 0.000 1.146 1134 P CA 1.528 64.660 63.100 0.052 0.000 0.808 1134 P CB -0.029 31.684 31.700 0.022 0.000 0.779 1135 S N -0.564 115.185 115.700 0.082 0.000 2.387 1135 S HA -0.019 4.451 4.470 0.000 0.000 0.226 1135 S C 2.000 176.688 174.600 0.146 0.000 1.026 1135 S CA 1.078 59.350 58.200 0.119 0.000 0.972 1135 S CB -0.717 62.532 63.200 0.082 0.000 0.814 1135 S HN 0.135 nan 8.310 nan 0.000 0.477 1136 A N 0.361 123.246 122.820 0.108 0.000 2.021 1136 A HA 0.171 4.491 4.320 0.000 0.000 0.216 1136 A C 2.140 179.791 177.584 0.112 0.000 1.163 1136 A CA 0.930 53.029 52.037 0.104 0.000 0.676 1136 A CB -0.473 18.578 19.000 0.085 0.000 0.818 1136 A HN 0.420 nan 8.150 nan 0.000 0.453 1137 V N -1.384 118.599 119.914 0.116 0.000 2.453 1137 V HA -0.215 3.905 4.120 0.000 0.000 0.247 1137 V C 2.287 178.467 176.094 0.143 0.000 1.048 1137 V CA 1.871 64.239 62.300 0.114 0.000 1.049 1137 V CB -0.888 30.991 31.823 0.094 0.000 0.672 1137 V HN 0.740 nan 8.190 nan 0.000 0.457 1138 Y N 0.291 120.608 120.300 0.028 0.000 2.263 1138 Y HA -0.102 4.448 4.550 0.000 0.000 0.292 1138 Y C 2.284 178.189 175.900 0.008 0.000 1.130 1138 Y CA 1.347 59.456 58.100 0.014 0.000 1.179 1138 Y CB -0.188 38.275 38.460 0.006 0.000 0.998 1138 Y HN 0.030 nan 8.280 nan 0.000 0.532 1139 V N 0.279 120.141 119.914 -0.086 0.000 2.453 1139 V HA -0.229 3.891 4.120 0.000 0.000 0.247 1139 V C 2.564 178.611 176.094 -0.079 0.000 1.048 1139 V CA 1.637 63.826 62.300 -0.186 0.000 1.049 1139 V CB -1.179 30.619 31.823 -0.042 0.000 0.672 1139 V HN 0.543 nan 8.190 nan 0.000 0.457 1140 A N -1.304 121.561 122.820 0.074 0.000 2.014 1140 A HA -0.227 4.093 4.320 0.000 0.000 0.218 1140 A C 2.150 179.814 177.584 0.133 0.000 1.163 1140 A CA 1.626 53.775 52.037 0.186 0.000 0.652 1140 A CB -0.351 18.749 19.000 0.167 0.000 0.808 1140 A HN 0.574 nan 8.150 nan 0.000 0.449 1141 Q N -1.010 118.807 119.800 0.029 0.000 2.046 1141 Q HA -0.127 4.213 4.340 0.000 0.000 0.200 1141 Q C 1.883 177.855 176.000 -0.047 0.000 0.975 1141 Q CA 1.295 57.096 55.803 -0.003 0.000 0.836 1141 Q CB -0.200 28.536 28.738 -0.003 0.000 0.896 1141 Q HN 0.491 nan 8.270 nan 0.000 0.428 1142 L N -0.368 120.737 121.223 -0.197 0.000 2.012 1142 L HA -0.220 4.120 4.340 0.000 0.000 0.210 1142 L C 1.927 178.735 176.870 -0.103 0.000 1.073 1142 L CA 1.796 56.498 54.840 -0.231 0.000 0.748 1142 L CB -0.986 40.811 42.059 -0.436 0.000 0.891 1142 L HN 0.344 nan 8.230 nan 0.000 0.431 1143 Y N -1.094 119.194 120.300 -0.021 0.000 2.053 1143 Y HA -0.388 4.162 4.550 0.000 0.000 0.277 1143 Y C 2.879 178.773 175.900 -0.009 0.000 1.159 1143 Y CA 1.975 60.077 58.100 0.005 0.000 1.125 1143 Y CB -0.477 38.007 38.460 0.040 0.000 0.969 1143 Y HN 0.318 nan 8.280 nan 0.000 0.492 1144 H N -0.458 118.655 119.070 0.071 0.000 2.387 1144 H HA -0.221 4.335 4.556 0.000 0.000 0.299 1144 H C 2.391 177.673 175.328 -0.077 0.000 1.099 1144 H CA 1.585 57.605 56.048 -0.046 0.000 1.315 1144 H CB 0.084 29.821 29.762 -0.041 0.000 1.380 1144 H HN 0.400 nan 8.280 nan 0.000 0.513 1145 Q N -0.138 119.731 119.800 0.116 0.000 1.990 1145 Q HA -0.118 4.222 4.340 0.000 0.000 0.200 1145 Q C 2.442 178.454 176.000 0.019 0.000 0.980 1145 Q CA 1.717 57.539 55.803 0.031 0.000 0.832 1145 Q CB 0.124 28.853 28.738 -0.015 0.000 0.897 1145 Q HN 0.366 nan 8.270 nan 0.000 0.427 1146 V N 0.934 120.860 119.914 0.020 0.000 2.407 1146 V HA -0.231 3.890 4.120 0.000 0.000 0.248 1146 V C 2.283 178.359 176.094 -0.031 0.000 1.055 1146 V CA 2.025 64.350 62.300 0.041 0.000 1.049 1146 V CB -0.467 31.414 31.823 0.097 0.000 0.662 1146 V HN 0.537 nan 8.190 nan 0.000 0.455 1147 S N -2.196 113.438 115.700 -0.110 0.000 2.503 1147 S HA 0.004 4.474 4.470 0.000 0.000 0.215 1147 S C 1.124 175.552 174.600 -0.285 0.000 1.003 1147 S CA 0.022 58.047 58.200 -0.291 0.000 0.910 1147 S CB 0.064 63.058 63.200 -0.343 0.000 0.790 1147 S HN 0.439 nan 8.310 nan 0.000 0.514 1148 K N 1.180 121.446 120.400 -0.223 0.000 3.193 1148 K HA -0.174 4.147 4.320 0.000 0.000 0.294 1148 K C 0.235 176.525 176.600 -0.518 0.000 1.185 1148 K CA 1.198 57.300 56.287 -0.310 0.000 0.866 1148 K CB -2.617 29.630 32.500 -0.422 0.000 1.227 1148 K HN 0.885 nan 8.250 nan 0.000 0.467 1149 I N -1.931 118.316 120.570 -0.538 0.000 2.910 1149 I HA 0.579 4.750 4.170 0.000 0.000 0.310 1149 I C -0.120 175.487 176.117 -0.850 0.000 1.043 1149 I CA -0.906 60.000 61.300 -0.657 0.000 1.053 1149 I CB 2.246 39.822 38.000 -0.706 0.000 1.242 1149 I HN 0.160 nan 8.210 nan 0.000 0.452 1150 E N 2.831 122.564 120.200 -0.777 0.000 2.331 1150 E HA 0.389 4.739 4.350 0.000 0.000 0.275 1150 E C -2.294 173.956 176.600 -0.582 0.000 0.895 1150 E CA -0.815 55.157 56.400 -0.715 0.000 0.753 1150 E CB 1.400 30.845 29.700 -0.426 0.000 1.216 1150 E HN 0.706 nan 8.360 nan 0.000 0.434 1151 W N 2.239 123.385 121.300 -0.257 0.000 2.332 1151 W HA 0.239 4.899 4.660 0.000 0.000 0.306 1151 W C 0.314 176.470 176.519 -0.606 0.000 1.149 1151 W CA -0.620 56.462 57.345 -0.439 0.000 1.271 1151 W CB 1.032 30.141 29.460 -0.585 0.000 1.243 1151 W HN 0.541 nan 8.180 nan 0.000 0.459 1152 E N 2.602 122.722 120.200 -0.134 0.000 2.259 1152 E HA 0.030 4.380 4.350 0.000 0.000 0.281 1152 E C -0.357 176.107 176.600 -0.227 0.000 1.037 1152 E CA -0.241 56.084 56.400 -0.124 0.000 0.854 1152 E CB 0.643 30.339 29.700 -0.006 0.000 1.051 1152 E HN 0.588 nan 8.360 nan 0.000 0.409 1153 Y N 1.965 122.320 120.300 0.092 0.000 2.462 1153 Y HA 0.109 4.659 4.550 0.000 0.000 0.261 1153 Y C 0.412 176.336 175.900 0.040 0.000 1.146 1153 Y CA -0.308 57.826 58.100 0.056 0.000 1.283 1153 Y CB 0.678 39.163 38.460 0.041 0.000 1.090 1153 Y HN 0.422 nan 8.280 nan 0.000 0.526 1154 E N 1.919 122.210 120.200 0.150 0.000 1.775 1154 E HA 0.185 4.535 4.350 0.000 0.000 0.266 1154 E C -0.392 176.252 176.600 0.074 0.000 1.191 1154 E CA 0.078 56.535 56.400 0.096 0.000 1.048 1154 E CB -0.371 29.371 29.700 0.070 0.000 1.081 1154 E HN 0.405 nan 8.360 nan 0.000 0.434 1155 C N 0.034 119.381 119.300 0.078 0.000 3.306 1155 C HA 0.484 4.944 4.460 0.000 0.000 0.335 1155 C C -0.090 174.936 174.990 0.060 0.000 1.382 1155 C CA -1.330 57.737 59.018 0.082 0.000 1.254 1155 C CB 0.619 28.423 27.740 0.106 0.000 1.555 1155 C HN 0.341 nan 8.230 nan 0.000 0.463 1156 E N 1.565 121.800 120.200 0.059 0.000 2.422 1156 E HA 0.277 4.627 4.350 0.000 0.000 0.260 1156 E C -1.701 174.903 176.600 0.006 0.000 1.108 1156 E CA -0.747 55.670 56.400 0.028 0.000 0.943 1156 E CB 0.294 30.008 29.700 0.024 0.000 0.961 1156 E HN 0.508 nan 8.360 nan 0.000 0.443 1157 P HA -0.170 nan 4.420 nan 0.000 0.216 1157 P C 0.833 178.113 177.300 -0.034 0.000 1.154 1157 P CA 1.697 64.789 63.100 -0.014 0.000 0.865 1157 P CB 0.203 31.894 31.700 -0.015 0.000 0.789 1158 G N -2.939 105.833 108.800 -0.045 0.000 3.233 1158 G HA2 0.142 4.102 3.960 0.000 0.000 0.234 1158 G HA3 0.142 4.102 3.960 0.000 0.000 0.234 1158 G C 0.443 175.285 174.900 -0.096 0.000 1.137 1158 G CA -0.105 44.954 45.100 -0.068 0.000 0.763 1158 G HN 0.068 nan 8.290 nan 0.000 0.549 1159 M N 1.486 121.030 119.600 -0.094 0.000 2.242 1159 M HA 0.278 4.758 4.480 0.000 0.000 0.344 1159 M C 0.054 176.268 176.300 -0.145 0.000 1.140 1159 M CA -0.512 54.703 55.300 -0.141 0.000 1.160 1159 M CB 1.645 34.177 32.600 -0.112 0.000 1.491 1159 M HN -0.014 nan 8.290 nan 0.000 0.459 1160 V N 1.980 121.790 119.914 -0.173 0.000 2.334 1160 V HA 0.606 4.726 4.120 0.000 0.000 0.281 1160 V C -0.671 175.419 176.094 -0.007 0.000 1.016 1160 V CA -0.583 61.631 62.300 -0.143 0.000 0.832 1160 V CB 1.238 32.952 31.823 -0.181 0.000 0.999 1160 V HN 0.916 nan 8.190 nan 0.000 0.439 1161 K N 4.034 124.486 120.400 0.085 0.000 2.378 1161 K HA 0.886 5.206 4.320 0.000 0.000 0.252 1161 K C -0.105 176.626 176.600 0.220 0.000 0.931 1161 K CA 0.040 56.442 56.287 0.191 0.000 0.794 1161 K CB 2.169 34.808 32.500 0.231 0.000 1.181 1161 K HN 1.105 nan 8.250 nan 0.000 0.425 1162 G N 2.504 111.400 108.800 0.160 0.000 2.570 1162 G HA2 0.497 4.457 3.960 0.000 0.000 0.310 1162 G HA3 0.497 4.457 3.960 0.000 0.000 0.310 1162 G C -1.725 173.129 174.900 -0.077 0.000 1.266 1162 G CA -0.757 44.361 45.100 0.031 0.000 0.825 1162 G HN 0.492 nan 8.290 nan 0.000 0.483 1163 I N 0.492 120.931 120.570 -0.218 0.000 2.569 1163 I HA 0.305 4.475 4.170 0.000 0.000 0.290 1163 I C -0.949 174.897 176.117 -0.452 0.000 1.088 1163 I CA -0.847 60.264 61.300 -0.314 0.000 1.047 1163 I CB 2.488 40.255 38.000 -0.388 0.000 1.237 1163 I HN 0.576 nan 8.210 nan 0.000 0.421 1164 H N 6.255 125.066 119.070 -0.430 0.000 2.604 1164 H HA 0.316 4.872 4.556 0.000 0.000 0.306 1164 H C -1.034 174.048 175.328 -0.411 0.000 1.075 1164 H CA -0.200 55.624 56.048 -0.372 0.000 1.357 1164 H CB 0.732 30.344 29.762 -0.250 0.000 1.426 1164 H HN 0.521 nan 8.280 nan 0.000 0.470 1165 H N 4.536 123.326 119.070 -0.467 0.000 2.746 1165 H HA 0.225 4.782 4.556 0.000 0.000 0.269 1165 H C 0.599 175.789 175.328 -0.230 0.000 1.248 1165 H CA -0.227 55.684 56.048 -0.229 0.000 1.258 1165 H CB 0.654 30.319 29.762 -0.161 0.000 1.441 1165 H HN 0.772 nan 8.280 nan 0.000 0.508 1166 G N 2.771 111.628 108.800 0.096 0.000 2.671 1166 G HA2 0.383 4.343 3.960 0.000 0.000 0.275 1166 G HA3 0.383 4.343 3.960 0.000 0.000 0.275 1166 G C -2.315 172.633 174.900 0.079 0.000 1.368 1166 G CA -1.421 43.763 45.100 0.140 0.000 1.044 1166 G HN 0.252 nan 8.290 nan 0.000 0.543 1167 P HA 0.262 nan 4.420 nan 0.000 0.271 1167 P C 0.654 177.973 177.300 0.032 0.000 1.216 1167 P CA 0.488 63.610 63.100 0.036 0.000 0.771 1167 P CB 1.586 33.301 31.700 0.025 0.000 0.864 1168 S N 1.650 117.367 115.700 0.027 0.000 4.159 1168 S HA -0.225 4.246 4.470 0.000 0.000 0.538 1168 S C 0.418 175.035 174.600 0.030 0.000 1.851 1168 S CA 1.922 60.136 58.200 0.024 0.000 4.234 1168 S CB -1.997 61.212 63.200 0.014 0.000 0.389 1168 S HN 0.564 nan 8.310 nan 0.000 0.454 1169 V N 1.518 121.446 119.914 0.023 0.000 2.555 1169 V HA 0.823 4.943 4.120 0.000 0.000 0.286 1169 V C 0.458 176.568 176.094 0.028 0.000 1.044 1169 V CA -0.153 62.157 62.300 0.017 0.000 1.026 1169 V CB 0.476 32.298 31.823 -0.001 0.000 0.981 1169 V HN 1.203 nan 8.190 nan 0.000 0.480 1170 A N 4.302 127.127 122.820 0.009 0.000 2.286 1170 A HA 0.682 5.002 4.320 0.000 0.000 0.286 1170 A C 0.038 177.591 177.584 -0.053 0.000 1.097 1170 A CA -0.634 51.374 52.037 -0.048 0.000 0.821 1170 A CB 0.872 19.818 19.000 -0.090 0.000 1.076 1170 A HN 0.898 nan 8.150 nan 0.000 0.490 1171 Q N -0.261 119.494 119.800 -0.075 0.000 2.297 1171 Q HA 0.418 4.758 4.340 0.000 0.000 0.269 1171 Q C -1.880 174.087 176.000 -0.055 0.000 1.051 1171 Q CA -1.713 54.058 55.803 -0.053 0.000 0.869 1171 Q CB 1.819 30.520 28.738 -0.061 0.000 1.346 1171 Q HN 0.529 nan 8.270 nan 0.000 0.457 1172 P HA 0.102 nan 4.420 nan 0.000 0.218 1172 P C 0.392 177.723 177.300 0.051 0.000 1.151 1172 P CA 0.208 63.311 63.100 0.006 0.000 0.850 1172 P CB 0.797 32.509 31.700 0.020 0.000 0.801 1173 I N 0.317 120.954 120.570 0.112 0.000 7.907 1173 I HA -0.241 3.929 4.170 0.000 0.000 0.126 1173 I C -1.148 175.078 176.117 0.182 0.000 1.799 1173 I CA 0.479 61.883 61.300 0.173 0.000 2.135 1173 I CB -1.078 37.015 38.000 0.154 0.000 3.645 1173 I HN 0.302 nan 8.210 nan 0.000 0.198 1174 H N 8.199 127.287 119.070 0.029 0.000 2.761 1174 H HA 0.532 5.088 4.556 0.000 0.000 0.263 1174 H C -1.306 173.990 175.328 -0.054 0.000 1.292 1174 H CA -0.697 55.348 56.048 -0.005 0.000 1.540 1174 H CB 0.612 30.372 29.762 -0.003 0.000 1.569 1174 H HN 0.562 nan 8.280 nan 0.000 0.510 1175 L N 2.991 124.027 121.223 -0.311 0.000 2.334 1175 L HA 0.179 4.519 4.340 0.000 0.000 0.273 1175 L C 1.281 177.955 176.870 -0.326 0.000 1.013 1175 L CA -0.702 53.945 54.840 -0.322 0.000 0.816 1175 L CB 1.770 43.649 42.059 -0.299 0.000 1.278 1175 L HN 0.512 nan 8.230 nan 0.000 0.431 1176 D N 0.931 121.173 120.400 -0.264 0.000 2.074 1176 D HA -0.166 4.474 4.640 0.000 0.000 0.221 1176 D C 1.368 177.572 176.300 -0.159 0.000 0.972 1176 D CA 2.254 56.129 54.000 -0.209 0.000 0.901 1176 D CB 0.391 41.095 40.800 -0.159 0.000 1.047 1176 D HN 0.740 nan 8.370 nan 0.000 0.453 1177 S N -2.864 112.761 115.700 -0.124 0.000 1.830 1177 S HA -0.200 4.270 4.470 0.000 0.000 0.248 1177 S C 1.242 175.796 174.600 -0.077 0.000 1.098 1177 S CA 1.768 59.913 58.200 -0.092 0.000 1.269 1177 S CB -2.802 60.339 63.200 -0.099 0.000 1.554 1177 S HN 0.432 nan 8.310 nan 0.000 0.560 1178 T N -1.176 113.330 114.554 -0.080 0.000 3.081 1178 T HA 0.373 4.723 4.350 0.000 0.000 0.255 1178 T C 1.394 176.057 174.700 -0.062 0.000 1.113 1178 T CA 0.951 63.014 62.100 -0.063 0.000 1.082 1178 T CB -0.032 68.801 68.868 -0.058 0.000 0.939 1178 T HN 0.684 nan 8.240 nan 0.000 0.506 1179 Q N -0.884 118.870 119.800 -0.076 0.000 2.215 1179 Q HA 0.388 4.728 4.340 0.000 0.000 0.257 1179 Q C -0.700 175.241 176.000 -0.098 0.000 0.792 1179 Q CA -0.361 55.394 55.803 -0.080 0.000 0.958 1179 Q CB 0.793 29.480 28.738 -0.085 0.000 1.158 1179 Q HN 0.276 nan 8.270 nan 0.000 0.490 1180 L N 2.385 123.544 121.223 -0.107 0.000 2.282 1180 L HA 0.315 4.655 4.340 0.000 0.000 0.288 1180 L C 0.131 176.969 176.870 -0.052 0.000 1.033 1180 L CA -0.332 54.432 54.840 -0.127 0.000 0.807 1180 L CB 1.322 43.289 42.059 -0.152 0.000 1.209 1180 L HN 0.094 nan 8.230 nan 0.000 0.423 1181 S N 4.281 119.965 115.700 -0.027 0.000 2.560 1181 S HA 0.029 4.499 4.470 0.000 0.000 0.276 1181 S C 1.301 175.945 174.600 0.073 0.000 1.350 1181 S CA 0.072 58.290 58.200 0.030 0.000 1.024 1181 S CB 0.429 63.662 63.200 0.055 0.000 0.864 1181 S HN 0.748 nan 8.310 nan 0.000 0.536 1182 R N 1.176 121.710 120.500 0.056 0.000 2.096 1182 R HA -0.086 4.254 4.340 0.000 0.000 0.235 1182 R C 2.407 178.766 176.300 0.099 0.000 1.127 1182 R CA 1.719 57.855 56.100 0.059 0.000 0.968 1182 R CB -0.299 30.022 30.300 0.036 0.000 0.861 1182 R HN 0.860 nan 8.270 nan 0.000 0.440 1183 K N -0.473 119.993 120.400 0.110 0.000 2.057 1183 K HA -0.176 4.144 4.320 0.000 0.000 0.206 1183 K C 1.856 178.548 176.600 0.153 0.000 1.050 1183 K CA 1.474 57.832 56.287 0.118 0.000 0.935 1183 K CB -0.240 32.319 32.500 0.098 0.000 0.715 1183 K HN 0.095 nan 8.250 nan 0.000 0.439 1184 F N 1.523 121.505 119.950 0.052 0.000 2.126 1184 F HA -0.220 4.307 4.527 0.000 0.000 0.299 1184 F C 1.792 177.653 175.800 0.102 0.000 1.096 1184 F CA 1.511 59.552 58.000 0.068 0.000 1.255 1184 F CB -0.080 38.939 39.000 0.032 0.000 0.997 1184 F HN -0.002 nan 8.300 nan 0.000 0.479 1185 I N -0.720 120.012 120.570 0.269 0.000 2.163 1185 I HA -0.368 3.802 4.170 0.000 0.000 0.243 1185 I C 2.507 178.728 176.117 0.173 0.000 1.085 1185 I CA 1.588 62.995 61.300 0.179 0.000 1.347 1185 I CB -0.694 37.365 38.000 0.099 0.000 1.044 1185 I HN 0.056 nan 8.210 nan 0.000 0.408 1186 S N 0.395 116.196 115.700 0.168 0.000 2.351 1186 S HA -0.232 4.238 4.470 0.000 0.000 0.220 1186 S C 1.700 176.460 174.600 0.267 0.000 1.035 1186 S CA 1.701 60.048 58.200 0.246 0.000 1.031 1186 S CB -0.436 62.907 63.200 0.238 0.000 0.928 1186 S HN 0.432 nan 8.310 nan 0.000 0.433 1187 D N 0.023 120.495 120.400 0.121 0.000 2.133 1187 D HA -0.149 4.491 4.640 0.000 0.000 0.192 1187 D C 1.651 177.949 176.300 -0.004 0.000 1.001 1187 D CA 1.284 55.300 54.000 0.027 0.000 0.844 1187 D CB -0.460 40.263 40.800 -0.127 0.000 0.944 1187 D HN 0.511 nan 8.370 nan 0.000 0.447 1188 Y N 1.351 121.514 120.300 -0.229 0.000 2.114 1188 Y HA -0.181 4.369 4.550 0.000 0.000 0.284 1188 Y C 2.320 178.172 175.900 -0.079 0.000 1.143 1188 Y CA 1.392 59.366 58.100 -0.210 0.000 1.135 1188 Y CB -0.497 37.849 38.460 -0.189 0.000 0.980 1188 Y HN -0.090 nan 8.280 nan 0.000 0.499 1189 L N -1.420 119.934 121.223 0.217 0.000 1.989 1189 L HA -0.289 4.052 4.340 0.000 0.000 0.211 1189 L C 2.345 179.143 176.870 -0.120 0.000 1.071 1189 L CA 1.971 56.840 54.840 0.049 0.000 0.749 1189 L CB -0.998 41.085 42.059 0.040 0.000 0.890 1189 L HN 0.345 nan 8.230 nan 0.000 0.431 1190 W N 0.336 121.621 121.300 -0.024 0.000 2.350 1190 W HA -0.223 4.437 4.660 0.000 0.000 0.289 1190 W C 3.042 179.489 176.519 -0.119 0.000 1.215 1190 W CA 1.471 58.785 57.345 -0.050 0.000 1.236 1190 W CB -0.341 29.099 29.460 -0.033 0.000 1.130 1190 W HN 0.278 nan 8.180 nan 0.000 0.541 1191 S N -0.157 115.557 115.700 0.024 0.000 2.474 1191 S HA -0.124 4.346 4.470 0.000 0.000 0.235 1191 S C 1.574 176.054 174.600 -0.199 0.000 0.997 1191 S CA 0.940 59.082 58.200 -0.098 0.000 0.949 1191 S CB -0.656 62.435 63.200 -0.182 0.000 0.766 1191 S HN 0.337 nan 8.310 nan 0.000 0.517 1192 L N 1.387 122.437 121.223 -0.288 0.000 2.418 1192 L HA 0.201 4.541 4.340 0.000 0.000 0.218 1192 L C 0.226 176.836 176.870 -0.432 0.000 1.125 1192 L CA -0.028 54.535 54.840 -0.460 0.000 0.835 1192 L CB -0.212 41.483 42.059 -0.606 0.000 0.953 1192 L HN 0.186 nan 8.230 nan 0.000 0.454 1193 V N 1.111 120.935 119.914 -0.150 0.000 2.415 1193 V HA -0.009 4.111 4.120 0.000 0.000 0.267 1193 V C 0.135 176.223 176.094 -0.011 0.000 1.042 1193 V CA -0.502 61.809 62.300 0.018 0.000 1.000 1193 V CB 0.638 32.522 31.823 0.102 0.000 1.015 1193 V HN 0.121 nan 8.190 nan 0.000 0.478 1194 D N 3.942 124.326 120.400 -0.026 0.000 2.488 1194 D HA 0.024 4.664 4.640 0.000 0.000 0.238 1194 D C 1.019 177.240 176.300 -0.132 0.000 1.138 1194 D CA 0.636 54.591 54.000 -0.074 0.000 0.873 1194 D CB 1.328 42.094 40.800 -0.056 0.000 1.183 1194 D HN 0.585 nan 8.370 nan 0.000 0.458 1195 T N 2.126 116.581 114.554 -0.164 0.000 3.023 1195 T HA 0.065 4.416 4.350 0.000 0.000 0.253 1195 T C 0.347 174.825 174.700 -0.370 0.000 1.038 1195 T CA -0.224 61.719 62.100 -0.262 0.000 0.962 1195 T CB 0.130 68.906 68.868 -0.154 0.000 1.018 1195 T HN 0.314 nan 8.240 nan 0.000 0.521 1196 E N 0.559 120.618 120.200 -0.236 0.000 2.392 1196 E HA 0.206 4.556 4.350 0.000 0.000 0.259 1196 E C -0.731 175.752 176.600 -0.194 0.000 1.108 1196 E CA -0.220 56.102 56.400 -0.130 0.000 0.916 1196 E CB 0.459 30.131 29.700 -0.046 0.000 0.989 1196 E HN 0.200 nan 8.360 nan 0.000 0.432 1197 W N 0.000 121.310 121.300 0.017 0.000 2.388 1197 W HA 0.000 4.660 4.660 0.000 0.000 0.303 1197 W CA 0.000 57.355 57.345 0.017 0.000 1.226 1197 W CB 0.000 29.468 29.460 0.014 0.000 1.126 1197 W HN 0.000 nan 8.180 nan 0.000 0.535