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 1jmz_1_B DATA FIRST_RESID 4 DATA SEQUENCE GPALKAGHEY MIVTNYPNNL HVVDVASDTV YKScVMPDKF GPGTAMMAPD DATA SEQUENCE NRTAYVLNNH YGDIYGIDLD TcKNTFHANL SSVPGEVGRS MYSFAISPDG DATA SEQUENCE KEVYATVNPT QRLNDHYVVK PPRLEVFSTA DGLEAKPVRT FPMPRQVYLM DATA SEQUENCE RAADDGSLYV AGPDIYKMDV KTGKYTVALP LRNWNRKGYS APDVLYFWPH DATA SEQUENCE QSPRHEFSML YTIARFXXXX XXXATADLLY GYLSVDLKTG KTHTQEFADL DATA SEQUENCE TELYFTGLRS PKDPNQIYGV LNRLAKYDLK QRKLIKAANL DHTYYCVAFD DATA SEQUENCE KKGDKLYLGG TFNDLAVFNP DTLEKVKNIK LPGGDMSTTT PQVFIR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.885 174.900 -0.025 0.000 0.946 4 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 5 P HA 0.528 nan 4.420 nan 0.000 0.271 5 P C -0.091 177.269 177.300 0.099 0.000 1.220 5 P CA 0.401 63.485 63.100 -0.028 0.000 0.768 5 P CB 1.322 32.898 31.700 -0.206 0.000 0.848 6 A N 3.891 126.777 122.820 0.109 0.000 2.371 6 A HA 0.321 4.641 4.320 -0.000 0.000 0.257 6 A C 0.249 177.939 177.584 0.177 0.000 1.089 6 A CA -0.457 51.645 52.037 0.109 0.000 0.794 6 A CB -0.170 18.865 19.000 0.058 0.000 1.029 6 A HN 0.499 nan 8.150 nan 0.000 0.488 7 L N 1.407 122.656 121.223 0.044 0.000 2.467 7 L HA 0.176 4.516 4.340 -0.000 0.000 0.270 7 L C 0.826 177.682 176.870 -0.024 0.000 1.205 7 L CA 0.912 55.651 54.840 -0.169 0.000 0.828 7 L CB 0.255 42.046 42.059 -0.447 0.000 1.101 7 L HN 0.628 nan 8.230 nan 0.000 0.479 8 K N 1.876 122.280 120.400 0.007 0.000 2.156 8 K HA 0.624 4.944 4.320 -0.000 0.000 0.271 8 K C -0.370 176.187 176.600 -0.071 0.000 0.995 8 K CA -0.768 55.440 56.287 -0.132 0.000 0.890 8 K CB 1.255 33.431 32.500 -0.541 0.000 1.073 8 K HN 0.693 nan 8.250 nan 0.000 0.454 9 A N 1.381 124.166 122.820 -0.059 0.000 2.511 9 A HA 0.388 4.708 4.320 -0.000 0.000 0.242 9 A C 1.294 178.897 177.584 0.031 0.000 1.069 9 A CA 0.943 52.989 52.037 0.014 0.000 0.763 9 A CB -0.514 18.494 19.000 0.014 0.000 1.001 9 A HN 0.970 nan 8.150 nan 0.000 0.498 10 G N 1.120 109.967 108.800 0.078 0.000 2.304 10 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.252 10 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.252 10 G C 0.346 175.318 174.900 0.120 0.000 1.014 10 G CA 0.803 45.959 45.100 0.093 0.000 0.619 10 G HN 1.110 nan 8.290 nan 0.000 0.525 11 H N 1.236 120.237 119.070 -0.115 0.000 2.652 11 H HA 0.567 5.123 4.556 0.000 0.000 0.349 11 H C 0.485 175.511 175.328 -0.502 0.000 1.099 11 H CA 0.087 55.936 56.048 -0.332 0.000 1.417 11 H CB 1.004 30.485 29.762 -0.470 0.000 1.457 11 H HN 0.539 nan 8.280 nan 0.000 0.568 12 E N 2.279 122.174 120.200 -0.509 0.000 2.249 12 E HA 0.298 4.648 4.350 -0.000 0.000 0.280 12 E C -1.097 175.017 176.600 -0.809 0.000 1.016 12 E CA -0.352 55.749 56.400 -0.497 0.000 0.830 12 E CB 0.575 30.104 29.700 -0.284 0.000 1.081 12 E HN 0.502 nan 8.360 nan 0.000 0.395 13 Y N 2.180 122.146 120.300 -0.557 0.000 2.638 13 Y HA 0.451 5.001 4.550 -0.000 0.000 0.339 13 Y C -0.258 175.386 175.900 -0.426 0.000 1.084 13 Y CA -1.158 56.609 58.100 -0.554 0.000 1.068 13 Y CB 2.089 40.092 38.460 -0.763 0.000 1.294 13 Y HN 0.447 nan 8.280 nan 0.000 0.480 14 M N 3.927 123.544 119.600 0.028 0.000 2.324 14 M HA 0.614 5.094 4.480 -0.000 0.000 0.288 14 M C -1.983 174.438 176.300 0.202 0.000 1.097 14 M CA -0.672 54.678 55.300 0.082 0.000 0.928 14 M CB 1.694 34.213 32.600 -0.135 0.000 1.648 14 M HN 0.681 nan 8.290 nan 0.000 0.460 15 I N 3.791 124.529 120.570 0.280 0.000 2.460 15 I HA 0.882 5.052 4.170 -0.000 0.000 0.298 15 I C -1.015 175.229 176.117 0.211 0.000 0.989 15 I CA -0.911 60.538 61.300 0.248 0.000 1.173 15 I CB 1.783 39.925 38.000 0.238 0.000 1.338 15 I HN 0.574 nan 8.210 nan 0.000 0.456 16 V N 1.240 121.285 119.914 0.217 0.000 3.012 16 V HA 0.746 4.866 4.120 -0.000 0.000 0.307 16 V C -0.142 176.105 176.094 0.255 0.000 1.166 16 V CA -0.300 62.143 62.300 0.239 0.000 0.974 16 V CB 1.350 33.314 31.823 0.236 0.000 1.040 16 V HN 0.977 nan 8.190 nan 0.000 0.428 17 T N 0.620 115.339 114.554 0.275 0.000 2.859 17 T HA 0.679 5.029 4.350 -0.000 0.000 0.281 17 T C -0.467 174.401 174.700 0.279 0.000 1.005 17 T CA -0.411 61.861 62.100 0.287 0.000 1.025 17 T CB 1.454 70.546 68.868 0.373 0.000 0.977 17 T HN 0.997 nan 8.240 nan 0.000 0.458 18 N N 0.179 118.940 118.700 0.102 0.000 2.384 18 N HA 0.370 5.110 4.740 -0.000 0.000 0.301 18 N C 0.425 175.572 175.510 -0.606 0.000 1.133 18 N CA -0.959 52.068 53.050 -0.039 0.000 0.853 18 N CB 1.197 39.850 38.487 0.277 0.000 1.241 18 N HN 0.695 nan 8.380 nan 0.000 0.502 19 Y N 2.740 122.685 120.300 -0.592 0.000 2.014 19 Y HA -0.164 4.386 4.550 -0.000 0.000 0.272 19 Y C -0.751 174.805 175.900 -0.572 0.000 1.164 19 Y CA 2.371 59.976 58.100 -0.825 0.000 1.114 19 Y CB -0.782 37.455 38.460 -0.372 0.000 0.961 19 Y HN 0.646 nan 8.280 nan 0.000 0.489 20 P HA -0.276 nan 4.420 nan 0.000 0.218 20 P C 0.033 177.272 177.300 -0.102 0.000 1.165 20 P CA 2.481 65.581 63.100 0.000 0.000 0.922 20 P CB 0.020 31.725 31.700 0.007 0.000 0.794 21 N N -2.506 116.095 118.700 -0.164 0.000 3.811 21 N HA 0.013 4.753 4.740 -0.000 0.000 0.112 21 N C -1.445 173.997 175.510 -0.113 0.000 0.877 21 N CA -0.176 52.815 53.050 -0.098 0.000 3.054 21 N CB -1.087 37.358 38.487 -0.069 0.000 1.325 21 N HN -0.022 nan 8.380 nan 0.000 0.799 22 N N 0.681 119.284 118.700 -0.160 0.000 2.430 22 N HA 0.520 5.260 4.740 -0.000 0.000 0.298 22 N C -0.795 174.537 175.510 -0.296 0.000 1.130 22 N CA -0.358 52.522 53.050 -0.283 0.000 0.894 22 N CB 2.202 40.410 38.487 -0.466 0.000 1.209 22 N HN 0.270 nan 8.380 nan 0.000 0.503 23 L N 1.500 122.509 121.223 -0.356 0.000 2.372 23 L HA 0.413 4.753 4.340 -0.000 0.000 0.274 23 L C -1.163 175.537 176.870 -0.283 0.000 0.988 23 L CA -0.626 54.098 54.840 -0.194 0.000 0.833 23 L CB 0.761 42.762 42.059 -0.096 0.000 1.236 23 L HN 0.592 nan 8.230 nan 0.000 0.410 24 H N 2.770 121.888 119.070 0.081 0.000 2.492 24 H HA 0.560 5.116 4.556 0.000 0.000 0.345 24 H C -0.788 174.612 175.328 0.119 0.000 1.136 24 H CA -0.655 55.447 56.048 0.090 0.000 1.202 24 H CB 2.307 32.123 29.762 0.089 0.000 1.524 24 H HN 0.275 nan 8.280 nan 0.000 0.506 25 V N 3.832 123.905 119.914 0.265 0.000 2.384 25 V HA 0.229 4.349 4.120 -0.000 0.000 0.287 25 V C -0.384 175.879 176.094 0.282 0.000 1.020 25 V CA -0.711 61.735 62.300 0.244 0.000 0.850 25 V CB 1.473 33.410 31.823 0.190 0.000 0.987 25 V HN 0.473 nan 8.190 nan 0.000 0.436 26 V N 3.697 123.751 119.914 0.234 0.000 2.435 26 V HA 0.292 4.412 4.120 -0.000 0.000 0.290 26 V C -0.084 176.130 176.094 0.201 0.000 1.030 26 V CA -0.549 61.863 62.300 0.186 0.000 0.881 26 V CB 1.891 33.750 31.823 0.060 0.000 0.983 26 V HN 0.995 nan 8.190 nan 0.000 0.445 27 D N 3.699 124.223 120.400 0.207 0.000 2.352 27 D HA 0.198 4.838 4.640 -0.000 0.000 0.245 27 D C 0.895 177.175 176.300 -0.034 0.000 1.224 27 D CA -0.187 53.843 54.000 0.051 0.000 0.879 27 D CB 1.544 42.430 40.800 0.143 0.000 1.057 27 D HN 0.234 nan 8.370 nan 0.000 0.491 28 V N 4.237 124.067 119.914 -0.140 0.000 2.490 28 V HA -0.238 3.882 4.120 -0.000 0.000 0.250 28 V C 2.254 178.337 176.094 -0.020 0.000 1.061 28 V CA 2.034 64.310 62.300 -0.040 0.000 1.064 28 V CB -0.760 31.018 31.823 -0.075 0.000 0.670 28 V HN 0.755 nan 8.190 nan 0.000 0.461 29 A N 0.662 123.406 122.820 -0.127 0.000 1.873 29 A HA -0.161 4.159 4.320 -0.000 0.000 0.215 29 A C 2.391 179.947 177.584 -0.048 0.000 1.186 29 A CA 2.135 54.103 52.037 -0.115 0.000 0.616 29 A CB -0.520 18.351 19.000 -0.216 0.000 0.823 29 A HN 0.682 nan 8.150 nan 0.000 0.442 30 S N -1.848 113.839 115.700 -0.021 0.000 2.556 30 S HA 0.138 4.608 4.470 -0.000 0.000 0.216 30 S C -0.013 174.616 174.600 0.048 0.000 0.970 30 S CA 0.489 58.698 58.200 0.016 0.000 0.912 30 S CB -0.053 63.168 63.200 0.036 0.000 0.790 30 S HN 0.456 nan 8.310 nan 0.000 0.504 31 D N 2.253 122.698 120.400 0.074 0.000 2.689 31 D HA -0.115 4.525 4.640 -0.000 0.000 0.237 31 D C -0.073 176.290 176.300 0.104 0.000 1.148 31 D CA 1.673 55.746 54.000 0.122 0.000 0.656 31 D CB -1.637 39.231 40.800 0.114 0.000 1.050 31 D HN 0.801 nan 8.370 nan 0.000 0.426 32 T N -4.414 110.204 114.554 0.106 0.000 2.903 32 T HA 0.531 4.881 4.350 -0.000 0.000 0.299 32 T C 0.002 174.784 174.700 0.137 0.000 1.093 32 T CA -0.913 61.249 62.100 0.103 0.000 1.002 32 T CB 2.296 71.219 68.868 0.093 0.000 1.127 32 T HN -0.136 nan 8.240 nan 0.000 0.488 33 V N 3.961 123.943 119.914 0.114 0.000 2.425 33 V HA 0.071 4.191 4.120 -0.000 0.000 0.276 33 V C 1.045 177.253 176.094 0.190 0.000 1.017 33 V CA -0.084 62.301 62.300 0.141 0.000 1.062 33 V CB -0.851 31.016 31.823 0.073 0.000 0.997 33 V HN 0.913 nan 8.190 nan 0.000 0.476 34 Y N 6.361 126.738 120.300 0.128 0.000 2.133 34 Y HA -0.024 4.526 4.550 -0.000 0.000 0.287 34 Y C 1.210 177.168 175.900 0.095 0.000 1.134 34 Y CA 1.678 59.861 58.100 0.137 0.000 1.133 34 Y CB 0.305 38.892 38.460 0.211 0.000 0.987 34 Y HN 0.676 nan 8.280 nan 0.000 0.502 35 K N -1.449 119.048 120.400 0.161 0.000 2.578 35 K HA 0.615 4.935 4.320 -0.000 0.000 0.287 35 K C -1.430 175.253 176.600 0.139 0.000 1.010 35 K CA -0.839 55.482 56.287 0.056 0.000 0.889 35 K CB 1.719 34.223 32.500 0.006 0.000 1.514 35 K HN -0.143 nan 8.250 nan 0.000 0.424 36 S N 0.131 115.885 115.700 0.090 0.000 2.536 36 S HA 0.585 5.055 4.470 -0.000 0.000 0.287 36 S C -1.197 173.386 174.600 -0.028 0.000 1.101 36 S CA -0.704 57.538 58.200 0.069 0.000 0.950 36 S CB 1.432 64.733 63.200 0.168 0.000 1.056 36 S HN 0.622 nan 8.310 nan 0.000 0.481 37 c N 2.329 120.867 118.600 -0.103 0.000 2.455 37 c HA 0.662 5.232 4.570 -0.000 0.000 0.320 37 c C 0.165 174.172 174.090 -0.138 0.000 1.226 37 c CA -0.747 55.524 56.329 -0.098 0.000 1.569 37 c CB 0.972 43.431 42.510 -0.084 0.000 2.200 37 c HN 0.690 nan 8.230 nan 0.000 0.491 38 V N 4.727 124.575 119.914 -0.111 0.000 2.461 38 V HA 0.303 4.423 4.120 -0.000 0.000 0.275 38 V C 0.309 176.319 176.094 -0.140 0.000 1.047 38 V CA 0.077 62.306 62.300 -0.118 0.000 0.955 38 V CB 1.007 32.777 31.823 -0.088 0.000 0.988 38 V HN 0.833 nan 8.190 nan 0.000 0.471 39 M N 7.726 127.225 119.600 -0.168 0.000 2.342 39 M HA 0.412 4.892 4.480 -0.000 0.000 0.332 39 M C -2.220 173.909 176.300 -0.285 0.000 1.166 39 M CA -1.597 53.560 55.300 -0.240 0.000 1.086 39 M CB 1.515 33.956 32.600 -0.266 0.000 1.541 39 M HN 0.397 nan 8.290 nan 0.000 0.462 40 P HA 0.146 nan 4.420 nan 0.000 0.274 40 P C -0.713 176.328 177.300 -0.432 0.000 1.237 40 P CA 0.013 62.891 63.100 -0.370 0.000 0.793 40 P CB 0.668 32.151 31.700 -0.362 0.000 0.977 41 D N -1.072 119.177 120.400 -0.252 0.000 3.639 41 D HA -0.158 4.482 4.640 -0.000 0.000 0.162 41 D C 0.045 176.251 176.300 -0.157 0.000 1.054 41 D CA 1.024 54.920 54.000 -0.174 0.000 1.085 41 D CB -1.141 39.575 40.800 -0.140 0.000 0.547 41 D HN 0.447 nan 8.370 nan 0.000 0.595 42 K N -0.086 120.213 120.400 -0.168 0.000 2.340 42 K HA 0.566 4.886 4.320 -0.000 0.000 0.244 42 K C -0.331 176.111 176.600 -0.262 0.000 0.973 42 K CA -0.680 55.506 56.287 -0.168 0.000 0.828 42 K CB 1.207 33.618 32.500 -0.147 0.000 1.226 42 K HN 0.342 nan 8.250 nan 0.000 0.437 43 F N 0.375 120.096 119.950 -0.380 0.000 2.382 43 F HA 0.474 5.001 4.527 -0.000 0.000 0.331 43 F C 0.524 176.026 175.800 -0.496 0.000 1.121 43 F CA 0.753 58.477 58.000 -0.460 0.000 1.183 43 F CB 1.081 39.721 39.000 -0.600 0.000 1.207 43 F HN 0.673 nan 8.300 nan 0.000 0.555 44 G N 5.590 113.730 108.800 -1.099 0.000 3.084 44 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.543 44 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.543 44 G C -2.812 171.460 174.900 -1.045 0.000 1.239 44 G CA -0.444 44.199 45.100 -0.763 0.000 1.190 44 G HN 0.447 nan 8.290 nan 0.000 0.549 45 P HA 0.153 nan 4.420 nan 0.000 0.235 45 P C 1.468 178.161 177.300 -1.012 0.000 1.177 45 P CA 1.483 63.977 63.100 -1.010 0.000 0.785 45 P CB 0.488 31.552 31.700 -1.060 0.000 0.885 46 G N -0.408 107.749 108.800 -1.072 0.000 2.141 46 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.242 46 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.242 46 G C 0.189 174.933 174.900 -0.259 0.000 0.982 46 G CA 0.092 44.687 45.100 -0.842 0.000 0.662 46 G HN 0.327 nan 8.290 nan 0.000 0.527 47 T N 1.402 115.837 114.554 -0.198 0.000 2.817 47 T HA 0.547 4.897 4.350 -0.000 0.000 0.295 47 T C 0.594 175.417 174.700 0.205 0.000 0.958 47 T CA 0.928 63.093 62.100 0.109 0.000 1.157 47 T CB 1.377 70.414 68.868 0.280 0.000 0.898 47 T HN 1.418 nan 8.240 nan 0.000 0.536 48 A N 4.499 127.477 122.820 0.263 0.000 2.384 48 A HA 0.915 5.235 4.320 -0.000 0.000 0.312 48 A C -0.509 177.245 177.584 0.283 0.000 1.113 48 A CA -0.907 51.295 52.037 0.276 0.000 0.779 48 A CB 1.387 20.483 19.000 0.161 0.000 1.307 48 A HN 0.777 nan 8.150 nan 0.000 0.436 49 M N 2.049 121.809 119.600 0.266 0.000 2.433 49 M HA 0.353 4.833 4.480 -0.000 0.000 0.290 49 M C -1.202 175.172 176.300 0.124 0.000 1.173 49 M CA -0.571 54.825 55.300 0.159 0.000 0.905 49 M CB 2.125 34.764 32.600 0.066 0.000 1.692 49 M HN 0.582 nan 8.290 nan 0.000 0.462 50 M N 1.798 121.418 119.600 0.033 0.000 2.211 50 M HA 0.450 4.930 4.480 -0.000 0.000 0.356 50 M C 0.242 176.547 176.300 0.008 0.000 1.216 50 M CA -0.189 55.064 55.300 -0.079 0.000 1.134 50 M CB 0.834 33.263 32.600 -0.285 0.000 1.564 50 M HN 0.811 nan 8.290 nan 0.000 0.463 51 A N 5.178 128.024 122.820 0.044 0.000 2.332 51 A HA 0.457 4.777 4.320 -0.000 0.000 0.258 51 A C -1.562 176.034 177.584 0.020 0.000 1.087 51 A CA -1.130 50.965 52.037 0.096 0.000 0.802 51 A CB -0.446 18.687 19.000 0.221 0.000 1.042 51 A HN 0.640 nan 8.150 nan 0.000 0.489 52 P HA -0.126 nan 4.420 nan 0.000 0.229 52 P C 0.224 177.541 177.300 0.028 0.000 1.150 52 P CA 1.501 64.620 63.100 0.031 0.000 0.765 52 P CB 0.039 31.757 31.700 0.030 0.000 0.783 53 D N -2.265 118.145 120.400 0.017 0.000 2.355 53 D HA -0.074 4.566 4.640 -0.000 0.000 0.218 53 D C 0.374 176.682 176.300 0.014 0.000 1.004 53 D CA 0.067 54.077 54.000 0.017 0.000 0.880 53 D CB -1.157 39.650 40.800 0.012 0.000 0.911 53 D HN -0.036 nan 8.370 nan 0.000 0.528 54 N N 0.152 118.838 118.700 -0.024 0.000 2.714 54 N HA -0.259 4.481 4.740 -0.000 0.000 0.250 54 N C 0.644 176.116 175.510 -0.064 0.000 1.117 54 N CA 1.109 54.134 53.050 -0.041 0.000 0.719 54 N CB -0.889 37.713 38.487 0.192 0.000 1.081 54 N HN 0.554 nan 8.380 nan 0.000 0.557 55 R N -1.016 119.414 120.500 -0.117 0.000 2.646 55 R HA 0.080 4.420 4.340 -0.000 0.000 0.226 55 R C -0.515 175.705 176.300 -0.133 0.000 0.928 55 R CA 0.455 56.506 56.100 -0.082 0.000 1.010 55 R CB 0.624 30.910 30.300 -0.023 0.000 1.516 55 R HN 0.042 nan 8.270 nan 0.000 0.621 56 T N 1.064 115.527 114.554 -0.151 0.000 2.779 56 T HA 0.667 5.017 4.350 -0.000 0.000 0.280 56 T C -0.861 173.694 174.700 -0.242 0.000 0.987 56 T CA -0.495 61.481 62.100 -0.206 0.000 0.966 56 T CB 1.694 70.434 68.868 -0.214 0.000 0.933 56 T HN 0.264 nan 8.240 nan 0.000 0.442 57 A N 3.180 125.837 122.820 -0.272 0.000 2.304 57 A HA 0.719 5.039 4.320 -0.000 0.000 0.323 57 A C -1.262 176.171 177.584 -0.251 0.000 1.195 57 A CA -0.637 51.297 52.037 -0.171 0.000 0.826 57 A CB 0.363 19.302 19.000 -0.101 0.000 1.184 57 A HN 0.831 nan 8.150 nan 0.000 0.496 58 Y N 1.454 121.783 120.300 0.050 0.000 2.328 58 Y HA 0.491 5.041 4.550 -0.000 0.000 0.337 58 Y C 0.037 176.016 175.900 0.132 0.000 1.008 58 Y CA -0.343 57.816 58.100 0.099 0.000 1.129 58 Y CB 1.997 40.522 38.460 0.108 0.000 1.185 58 Y HN 0.415 nan 8.280 nan 0.000 0.476 59 V N 5.017 125.015 119.914 0.141 0.000 2.540 59 V HA 0.290 4.410 4.120 -0.000 0.000 0.302 59 V C -0.465 175.491 176.094 -0.230 0.000 1.035 59 V CA -1.129 61.155 62.300 -0.026 0.000 0.873 59 V CB 2.123 33.926 31.823 -0.033 0.000 0.992 59 V HN 0.644 nan 8.190 nan 0.000 0.428 60 L N 4.534 125.402 121.223 -0.592 0.000 2.283 60 L HA 0.507 4.847 4.340 -0.000 0.000 0.287 60 L C -0.371 176.185 176.870 -0.525 0.000 1.073 60 L CA 0.434 54.849 54.840 -0.708 0.000 0.822 60 L CB 0.691 42.138 42.059 -1.021 0.000 1.186 60 L HN 0.823 nan 8.230 nan 0.000 0.436 61 N N 2.467 120.977 118.700 -0.316 0.000 3.479 61 N HA 0.311 5.051 4.740 -0.000 0.000 0.336 61 N C -0.442 174.943 175.510 -0.208 0.000 1.623 61 N CA -0.585 52.261 53.050 -0.340 0.000 0.759 61 N CB 0.874 39.210 38.487 -0.252 0.000 2.016 61 N HN 0.487 nan 8.380 nan 0.000 0.637 62 N N 0.637 119.187 118.700 -0.251 0.000 2.714 62 N HA -0.224 4.516 4.740 -0.000 0.000 0.253 62 N C -1.391 174.043 175.510 -0.128 0.000 1.024 62 N CA 1.495 54.431 53.050 -0.190 0.000 0.726 62 N CB -1.834 36.687 38.487 0.056 0.000 0.908 62 N HN 0.730 nan 8.380 nan 0.000 0.542 63 H N -1.613 117.420 119.070 -0.061 0.000 2.819 63 H HA -0.238 4.318 4.556 -0.000 0.000 0.315 63 H C -0.151 175.302 175.328 0.209 0.000 1.242 63 H CA 0.920 57.026 56.048 0.098 0.000 1.157 63 H CB -1.968 27.857 29.762 0.105 0.000 1.451 63 H HN 0.508 nan 8.280 nan 0.000 0.430 64 Y N -3.421 116.783 120.300 -0.160 0.000 4.177 64 Y HA -0.261 4.289 4.550 -0.000 0.000 0.227 64 Y C 1.674 177.486 175.900 -0.147 0.000 1.154 64 Y CA 1.233 59.203 58.100 -0.217 0.000 1.887 64 Y CB -1.639 36.683 38.460 -0.231 0.000 1.594 64 Y HN 0.675 nan 8.280 nan 0.000 0.668 65 G N -1.493 107.303 108.800 -0.006 0.000 3.441 65 G HA2 0.470 4.430 3.960 -0.000 0.000 0.263 65 G HA3 0.470 4.430 3.960 -0.000 0.000 0.263 65 G C -0.402 174.445 174.900 -0.089 0.000 1.014 65 G CA 0.341 45.428 45.100 -0.022 0.000 0.833 65 G HN 0.345 nan 8.290 nan 0.000 0.514 66 D N -0.683 119.625 120.400 -0.153 0.000 2.655 66 D HA 0.517 5.157 4.640 -0.000 0.000 0.229 66 D C -0.979 175.075 176.300 -0.410 0.000 1.229 66 D CA -0.404 53.422 54.000 -0.291 0.000 0.807 66 D CB 2.451 43.095 40.800 -0.260 0.000 1.514 66 D HN -0.032 nan 8.370 nan 0.000 0.444 67 I N 1.642 121.892 120.570 -0.534 0.000 2.465 67 I HA 0.434 4.604 4.170 -0.000 0.000 0.291 67 I C -1.170 174.734 176.117 -0.356 0.000 1.014 67 I CA -0.773 60.318 61.300 -0.348 0.000 1.093 67 I CB 1.059 38.946 38.000 -0.189 0.000 1.267 67 I HN 0.278 nan 8.210 nan 0.000 0.431 68 Y N 2.901 123.239 120.300 0.063 0.000 2.446 68 Y HA 0.688 5.238 4.550 -0.000 0.000 0.345 68 Y C 0.558 176.504 175.900 0.078 0.000 0.984 68 Y CA -1.072 57.080 58.100 0.086 0.000 1.058 68 Y CB 2.117 40.537 38.460 -0.067 0.000 1.220 68 Y HN 0.529 nan 8.280 nan 0.000 0.455 69 G N 3.353 112.274 108.800 0.201 0.000 2.368 69 G HA2 0.661 4.621 3.960 -0.000 0.000 0.320 69 G HA3 0.661 4.621 3.960 -0.000 0.000 0.320 69 G C -1.231 173.569 174.900 -0.167 0.000 1.158 69 G CA -0.520 44.395 45.100 -0.308 0.000 0.912 69 G HN 0.400 nan 8.290 nan 0.000 0.456 70 I N 2.240 122.665 120.570 -0.242 0.000 2.466 70 I HA 0.230 4.400 4.170 -0.000 0.000 0.289 70 I C -0.950 175.076 176.117 -0.151 0.000 1.026 70 I CA -1.018 60.197 61.300 -0.141 0.000 1.078 70 I CB 1.962 39.895 38.000 -0.111 0.000 1.249 70 I HN 0.418 nan 8.210 nan 0.000 0.429 71 D N 5.491 125.830 120.400 -0.102 0.000 2.339 71 D HA 0.137 4.777 4.640 -0.000 0.000 0.256 71 D C 0.793 177.056 176.300 -0.063 0.000 1.214 71 D CA -0.211 53.740 54.000 -0.082 0.000 0.877 71 D CB 1.230 41.999 40.800 -0.050 0.000 1.111 71 D HN 0.239 nan 8.370 nan 0.000 0.478 72 L N 3.517 124.703 121.223 -0.062 0.000 2.201 72 L HA -0.055 4.285 4.340 -0.000 0.000 0.212 72 L C 1.690 178.554 176.870 -0.009 0.000 1.105 72 L CA 1.197 56.018 54.840 -0.033 0.000 0.775 72 L CB -0.406 41.638 42.059 -0.024 0.000 0.913 72 L HN 0.469 nan 8.230 nan 0.000 0.440 73 D N -1.446 118.949 120.400 -0.009 0.000 2.269 73 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 73 D C 1.811 178.116 176.300 0.008 0.000 0.963 73 D CA 1.615 55.620 54.000 0.009 0.000 0.864 73 D CB 0.243 41.048 40.800 0.009 0.000 0.936 73 D HN 0.461 nan 8.370 nan 0.000 0.505 74 T N -4.612 109.938 114.554 -0.007 0.000 3.041 74 T HA 0.118 4.468 4.350 -0.000 0.000 0.276 74 T C 1.202 175.889 174.700 -0.022 0.000 0.948 74 T CA 0.119 62.213 62.100 -0.011 0.000 0.885 74 T CB -0.200 68.661 68.868 -0.012 0.000 1.175 74 T HN 0.098 nan 8.240 nan 0.000 0.529 75 c N 1.578 120.160 118.600 -0.029 0.000 4.392 75 c HA -0.116 4.454 4.570 -0.000 0.000 0.280 75 c C 0.561 174.622 174.090 -0.049 0.000 1.381 75 c CA 0.360 56.664 56.329 -0.043 0.000 1.871 75 c CB -2.342 40.142 42.510 -0.043 0.000 1.323 75 c HN 0.729 nan 8.230 nan 0.000 0.772 76 K N 1.544 121.920 120.400 -0.040 0.000 2.322 76 K HA 0.199 4.519 4.320 -0.000 0.000 0.283 76 K C 0.289 176.867 176.600 -0.036 0.000 1.042 76 K CA -0.037 56.229 56.287 -0.034 0.000 0.958 76 K CB 0.358 32.845 32.500 -0.022 0.000 0.984 76 K HN 0.360 nan 8.250 nan 0.000 0.473 77 N N 2.658 121.340 118.700 -0.030 0.000 2.415 77 N HA -0.025 4.715 4.740 -0.000 0.000 0.250 77 N C 0.580 176.104 175.510 0.023 0.000 1.127 77 N CA 0.054 53.099 53.050 -0.007 0.000 0.945 77 N CB 0.808 39.289 38.487 -0.010 0.000 1.196 77 N HN 0.598 nan 8.380 nan 0.000 0.499 78 T N 0.437 115.012 114.554 0.035 0.000 3.057 78 T HA 0.164 4.514 4.350 -0.000 0.000 0.254 78 T C 0.287 175.096 174.700 0.181 0.000 1.094 78 T CA 0.134 62.277 62.100 0.072 0.000 1.088 78 T CB -0.169 68.722 68.868 0.037 0.000 0.934 78 T HN 0.318 nan 8.240 nan 0.000 0.497 79 F N 1.321 121.275 119.950 0.006 0.000 2.613 79 F HA 0.612 5.139 4.527 -0.000 0.000 0.310 79 F C -1.603 174.242 175.800 0.075 0.000 1.085 79 F CA -1.194 56.833 58.000 0.043 0.000 0.945 79 F CB 1.974 41.034 39.000 0.101 0.000 1.298 79 F HN 0.211 nan 8.300 nan 0.000 0.455 80 H N 3.272 121.697 119.070 -1.075 0.000 3.154 80 H HA 0.679 5.235 4.556 -0.000 0.000 0.330 80 H C -2.105 172.528 175.328 -1.158 0.000 1.033 80 H CA -0.357 55.138 56.048 -0.922 0.000 1.393 80 H CB 1.219 30.696 29.762 -0.476 0.000 1.951 80 H HN 0.924 nan 8.280 nan 0.000 0.466 81 A N 5.335 127.282 122.820 -1.455 0.000 2.311 81 A HA 0.359 4.679 4.320 -0.000 0.000 0.306 81 A C -0.565 176.360 177.584 -1.098 0.000 1.189 81 A CA -0.880 50.339 52.037 -1.362 0.000 0.791 81 A CB 0.705 18.707 19.000 -1.663 0.000 1.172 81 A HN 0.789 nan 8.150 nan 0.000 0.481 82 N N 2.751 120.936 118.700 -0.858 0.000 2.518 82 N HA 0.279 5.019 4.740 -0.000 0.000 0.283 82 N C 0.060 175.424 175.510 -0.244 0.000 1.119 82 N CA -0.443 52.338 53.050 -0.447 0.000 0.983 82 N CB 0.905 39.226 38.487 -0.275 0.000 1.139 82 N HN 0.626 nan 8.380 nan 0.000 0.465 83 L N 1.656 122.796 121.223 -0.138 0.000 2.611 83 L HA 0.133 4.473 4.340 -0.000 0.000 0.229 83 L C 0.487 177.363 176.870 0.010 0.000 1.137 83 L CA 0.134 54.969 54.840 -0.009 0.000 0.901 83 L CB 0.218 42.271 42.059 -0.011 0.000 1.098 83 L HN 0.403 nan 8.230 nan 0.000 0.456 84 S N -0.758 114.930 115.700 -0.020 0.000 2.383 84 S HA 0.067 4.537 4.470 -0.000 0.000 0.227 84 S C 1.380 175.968 174.600 -0.021 0.000 1.261 84 S CA -0.203 57.985 58.200 -0.020 0.000 1.262 84 S CB 0.547 63.728 63.200 -0.031 0.000 0.992 84 S HN 0.405 nan 8.310 nan 0.000 0.491 85 S N -0.072 115.626 115.700 -0.004 0.000 2.489 85 S HA 0.053 4.523 4.470 -0.000 0.000 0.228 85 S C 0.724 175.311 174.600 -0.022 0.000 0.995 85 S CA -0.029 58.164 58.200 -0.011 0.000 0.934 85 S CB -0.282 62.924 63.200 0.010 0.000 0.771 85 S HN 0.313 nan 8.310 nan 0.000 0.522 86 V N 4.243 124.143 119.914 -0.023 0.000 2.488 86 V HA 0.301 4.421 4.120 -0.000 0.000 0.277 86 V C -2.277 173.798 176.094 -0.032 0.000 1.046 86 V CA -1.897 60.385 62.300 -0.029 0.000 0.986 86 V CB 0.478 32.284 31.823 -0.029 0.000 0.989 86 V HN 0.224 nan 8.190 nan 0.000 0.475 87 P HA 0.198 nan 4.420 nan 0.000 0.264 87 P C 0.943 178.221 177.300 -0.036 0.000 1.193 87 P CA 1.263 64.344 63.100 -0.031 0.000 0.763 87 P CB 0.501 32.185 31.700 -0.027 0.000 0.810 88 G N 1.662 110.436 108.800 -0.042 0.000 2.179 88 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 88 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 88 G C -0.044 174.812 174.900 -0.073 0.000 0.977 88 G CA -0.113 44.955 45.100 -0.055 0.000 0.641 88 G HN 0.561 nan 8.290 nan 0.000 0.533 89 E N -1.097 119.063 120.200 -0.066 0.000 2.277 89 E HA 0.633 4.983 4.350 -0.000 0.000 0.266 89 E C -0.673 175.881 176.600 -0.077 0.000 0.901 89 E CA -0.958 55.395 56.400 -0.078 0.000 0.782 89 E CB 2.817 32.484 29.700 -0.056 0.000 1.228 89 E HN 0.120 nan 8.360 nan 0.000 0.424 90 V N 1.498 121.355 119.914 -0.095 0.000 2.409 90 V HA 0.550 4.670 4.120 -0.000 0.000 0.291 90 V C 0.165 176.225 176.094 -0.057 0.000 1.020 90 V CA -0.701 61.551 62.300 -0.080 0.000 0.848 90 V CB 1.553 33.309 31.823 -0.111 0.000 0.990 90 V HN 0.750 nan 8.190 nan 0.000 0.430 91 G N 3.896 112.677 108.800 -0.032 0.000 2.343 91 G HA2 0.718 4.678 3.960 -0.000 0.000 0.319 91 G HA3 0.718 4.678 3.960 -0.000 0.000 0.319 91 G C -0.741 174.157 174.900 -0.004 0.000 1.126 91 G CA -0.602 44.491 45.100 -0.012 0.000 0.889 91 G HN 0.552 nan 8.290 nan 0.000 0.457 92 R N 0.397 120.899 120.500 0.003 0.000 2.740 92 R HA 0.663 5.003 4.340 -0.000 0.000 0.282 92 R C -0.513 175.807 176.300 0.032 0.000 0.969 92 R CA -0.525 55.583 56.100 0.014 0.000 0.918 92 R CB 2.140 32.429 30.300 -0.018 0.000 1.175 92 R HN 0.515 nan 8.270 nan 0.000 0.464 93 S N 2.389 118.119 115.700 0.050 0.000 2.530 93 S HA 0.329 4.799 4.470 -0.000 0.000 0.322 93 S C -0.683 173.970 174.600 0.088 0.000 1.085 93 S CA -0.656 57.585 58.200 0.069 0.000 1.096 93 S CB 0.543 63.767 63.200 0.040 0.000 0.988 93 S HN 0.535 nan 8.310 nan 0.000 0.466 94 M N 6.254 125.918 119.600 0.107 0.000 3.436 94 M HA 0.351 4.831 4.480 -0.000 0.000 0.240 94 M C -0.812 175.669 176.300 0.302 0.000 1.469 94 M CA 0.142 55.506 55.300 0.108 0.000 1.622 94 M CB -1.734 30.940 32.600 0.124 0.000 1.098 94 M HN 0.781 nan 8.290 nan 0.000 0.568 95 Y N -1.135 119.243 120.300 0.130 0.000 4.324 95 Y HA -0.276 4.274 4.550 0.000 0.000 0.224 95 Y C 0.668 176.794 175.900 0.377 0.000 1.113 95 Y CA 0.960 59.193 58.100 0.221 0.000 1.887 95 Y CB -2.258 36.282 38.460 0.132 0.000 1.602 95 Y HN 0.579 nan 8.280 nan 0.000 0.654 96 S N 1.371 117.332 115.700 0.435 0.000 2.543 96 S HA 0.650 5.120 4.470 -0.000 0.000 0.299 96 S C -0.569 174.281 174.600 0.416 0.000 1.125 96 S CA -0.361 58.049 58.200 0.349 0.000 1.098 96 S CB -0.575 62.773 63.200 0.246 0.000 1.063 96 S HN 0.329 nan 8.310 nan 0.000 0.493 97 F N 1.628 121.623 119.950 0.076 0.000 2.678 97 F HA 0.870 5.397 4.527 -0.000 0.000 0.308 97 F C -0.859 174.965 175.800 0.040 0.000 1.118 97 F CA -1.118 56.921 58.000 0.065 0.000 0.959 97 F CB 0.721 39.744 39.000 0.039 0.000 1.305 97 F HN 0.451 nan 8.300 nan 0.000 0.443 98 A N 2.441 125.256 122.820 -0.009 0.000 2.606 98 A HA 0.842 5.162 4.320 -0.000 0.000 0.293 98 A C -1.772 175.783 177.584 -0.048 0.000 1.082 98 A CA -0.929 51.038 52.037 -0.117 0.000 0.685 98 A CB 1.617 20.590 19.000 -0.045 0.000 1.284 98 A HN 0.837 nan 8.150 nan 0.000 0.408 99 I N 1.595 122.094 120.570 -0.118 0.000 2.441 99 I HA 0.395 4.565 4.170 -0.000 0.000 0.295 99 I C 0.932 177.012 176.117 -0.062 0.000 0.994 99 I CA -0.633 60.537 61.300 -0.216 0.000 1.144 99 I CB 2.136 39.979 38.000 -0.262 0.000 1.314 99 I HN 0.754 nan 8.210 nan 0.000 0.445 100 S N 4.628 120.277 115.700 -0.085 0.000 2.576 100 S HA 0.169 4.639 4.470 -0.000 0.000 0.272 100 S C -1.909 172.705 174.600 0.022 0.000 1.352 100 S CA -0.810 57.435 58.200 0.075 0.000 1.021 100 S CB 0.519 63.737 63.200 0.030 0.000 0.887 100 S HN 0.437 nan 8.310 nan 0.000 0.542 101 P HA -0.119 nan 4.420 nan 0.000 0.218 101 P C 0.716 178.035 177.300 0.031 0.000 1.148 101 P CA 1.506 64.636 63.100 0.050 0.000 0.822 101 P CB -0.127 31.610 31.700 0.061 0.000 0.784 102 D N -2.468 117.943 120.400 0.018 0.000 2.350 102 D HA 0.104 4.744 4.640 -0.000 0.000 0.213 102 D C 1.396 177.688 176.300 -0.015 0.000 1.031 102 D CA 0.647 54.651 54.000 0.007 0.000 0.861 102 D CB -1.026 39.780 40.800 0.009 0.000 0.926 102 D HN 0.183 nan 8.370 nan 0.000 0.520 103 G N 0.716 109.490 108.800 -0.044 0.000 2.148 103 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.254 103 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.254 103 G C 0.977 175.800 174.900 -0.128 0.000 0.981 103 G CA 0.556 45.602 45.100 -0.089 0.000 0.670 103 G HN 0.459 nan 8.290 nan 0.000 0.528 104 K N -0.137 120.197 120.400 -0.110 0.000 2.361 104 K HA 0.193 4.513 4.320 -0.000 0.000 0.196 104 K C 0.857 177.353 176.600 -0.173 0.000 1.039 104 K CA 0.761 56.984 56.287 -0.106 0.000 1.001 104 K CB 0.261 32.732 32.500 -0.048 0.000 0.795 104 K HN 0.611 nan 8.250 nan 0.000 0.495 105 E N 0.147 120.182 120.200 -0.276 0.000 2.393 105 E HA 0.379 4.729 4.350 -0.000 0.000 0.273 105 E C -1.401 174.783 176.600 -0.694 0.000 0.918 105 E CA -0.867 55.280 56.400 -0.422 0.000 0.773 105 E CB 2.944 32.392 29.700 -0.419 0.000 1.275 105 E HN -0.251 nan 8.360 nan 0.000 0.451 106 V N 1.963 121.478 119.914 -0.664 0.000 2.656 106 V HA 0.422 4.542 4.120 -0.000 0.000 0.307 106 V C -1.340 174.488 176.094 -0.444 0.000 1.051 106 V CA -0.796 61.159 62.300 -0.575 0.000 0.893 106 V CB 0.989 32.578 31.823 -0.391 0.000 0.999 106 V HN 0.566 nan 8.190 nan 0.000 0.426 107 Y N 1.895 122.248 120.300 0.089 0.000 2.509 107 Y HA 0.875 5.425 4.550 -0.000 0.000 0.341 107 Y C 0.281 176.296 175.900 0.191 0.000 1.038 107 Y CA -0.885 57.289 58.100 0.123 0.000 1.089 107 Y CB 2.256 40.741 38.460 0.042 0.000 1.241 107 Y HN 0.770 nan 8.280 nan 0.000 0.468 108 A N 0.947 123.981 122.820 0.357 0.000 2.532 108 A HA 0.506 4.826 4.320 -0.000 0.000 0.296 108 A C -0.854 176.861 177.584 0.220 0.000 1.058 108 A CA -0.702 51.514 52.037 0.298 0.000 0.729 108 A CB 0.965 20.151 19.000 0.310 0.000 1.285 108 A HN 0.690 nan 8.150 nan 0.000 0.396 109 T N 0.756 115.415 114.554 0.176 0.000 2.771 109 T HA 0.578 4.928 4.350 -0.000 0.000 0.291 109 T C -0.483 174.287 174.700 0.117 0.000 0.954 109 T CA -0.306 61.870 62.100 0.126 0.000 1.045 109 T CB 0.345 69.269 68.868 0.093 0.000 0.917 109 T HN 0.960 nan 8.240 nan 0.000 0.484 110 V N 5.945 125.915 119.914 0.092 0.000 2.370 110 V HA 0.380 4.500 4.120 -0.000 0.000 0.283 110 V C 0.290 176.415 176.094 0.052 0.000 1.023 110 V CA -0.955 61.388 62.300 0.071 0.000 0.857 110 V CB 1.151 33.013 31.823 0.066 0.000 0.985 110 V HN 0.959 nan 8.190 nan 0.000 0.443 111 N N 6.944 125.670 118.700 0.044 0.000 2.500 111 N HA 0.371 5.111 4.740 -0.000 0.000 0.236 111 N C -2.708 172.810 175.510 0.013 0.000 1.022 111 N CA -1.179 51.892 53.050 0.034 0.000 0.935 111 N CB 1.742 40.252 38.487 0.037 0.000 1.147 111 N HN 0.479 nan 8.380 nan 0.000 0.512 112 P HA 0.307 nan 4.420 nan 0.000 0.290 112 P C -0.961 176.323 177.300 -0.027 0.000 1.283 112 P CA -0.406 62.685 63.100 -0.015 0.000 0.869 112 P CB 1.832 33.524 31.700 -0.013 0.000 1.100 113 T N 1.324 115.840 114.554 -0.064 0.000 2.881 113 T HA 0.233 4.583 4.350 -0.000 0.000 0.291 113 T C -0.432 174.180 174.700 -0.145 0.000 0.990 113 T CA -0.404 61.639 62.100 -0.094 0.000 0.976 113 T CB 1.006 69.793 68.868 -0.136 0.000 0.970 113 T HN 0.368 nan 8.240 nan 0.000 0.438 114 Q N 3.176 122.910 119.800 -0.110 0.000 2.307 114 Q HA 0.227 4.567 4.340 -0.000 0.000 0.261 114 Q C -0.394 175.485 176.000 -0.200 0.000 1.051 114 Q CA -0.148 55.582 55.803 -0.122 0.000 0.911 114 Q CB 0.429 29.127 28.738 -0.067 0.000 1.227 114 Q HN 0.426 nan 8.270 nan 0.000 0.418 115 R N 4.703 125.051 120.500 -0.253 0.000 2.215 115 R HA 0.359 4.699 4.340 -0.000 0.000 0.337 115 R C -0.413 175.789 176.300 -0.164 0.000 1.010 115 R CA -0.243 55.668 56.100 -0.316 0.000 0.871 115 R CB 0.655 30.701 30.300 -0.425 0.000 1.134 115 R HN 0.549 nan 8.270 nan 0.000 0.477 116 L N 1.853 122.979 121.223 -0.162 0.000 2.440 116 L HA 0.213 4.553 4.340 -0.000 0.000 0.262 116 L C 1.841 178.678 176.870 -0.054 0.000 1.072 116 L CA -0.874 53.871 54.840 -0.159 0.000 0.798 116 L CB 0.538 42.391 42.059 -0.344 0.000 1.307 116 L HN 0.653 nan 8.230 nan 0.000 0.475 117 N N 1.035 119.722 118.700 -0.020 0.000 2.094 117 N HA -0.219 4.521 4.740 -0.000 0.000 0.191 117 N C 0.537 176.085 175.510 0.063 0.000 1.023 117 N CA 1.989 55.057 53.050 0.029 0.000 0.857 117 N CB -0.410 38.098 38.487 0.036 0.000 1.013 117 N HN 0.793 nan 8.380 nan 0.000 0.426 118 D N -1.586 118.876 120.400 0.104 0.000 2.556 118 D HA 0.024 4.664 4.640 -0.000 0.000 0.237 118 D C 0.133 176.564 176.300 0.219 0.000 1.296 118 D CA -0.378 53.706 54.000 0.140 0.000 0.807 118 D CB -0.432 40.450 40.800 0.136 0.000 1.084 118 D HN 0.595 nan 8.370 nan 0.000 0.510 119 H N -2.435 116.687 119.070 0.087 0.000 2.987 119 H HA 0.314 4.870 4.556 -0.000 0.000 0.316 119 H C -1.725 173.784 175.328 0.302 0.000 1.380 119 H CA -0.806 55.297 56.048 0.092 0.000 1.160 119 H CB 0.159 29.950 29.762 0.049 0.000 1.865 119 H HN -0.069 nan 8.280 nan 0.000 0.521 120 Y N 0.291 120.605 120.300 0.023 0.000 2.509 120 Y HA 0.558 5.108 4.550 -0.000 0.000 0.341 120 Y C -0.222 175.710 175.900 0.053 0.000 1.038 120 Y CA -1.331 56.749 58.100 -0.032 0.000 1.089 120 Y CB 2.875 41.335 38.460 0.000 0.000 1.241 120 Y HN 0.270 nan 8.280 nan 0.000 0.468 121 V N 3.364 123.377 119.914 0.165 0.000 2.524 121 V HA 0.193 4.313 4.120 -0.000 0.000 0.297 121 V C -0.521 175.618 176.094 0.076 0.000 1.035 121 V CA -0.906 61.474 62.300 0.133 0.000 0.867 121 V CB 1.565 33.454 31.823 0.110 0.000 1.004 121 V HN 0.485 nan 8.190 nan 0.000 0.426 122 V N 5.761 125.725 119.914 0.083 0.000 2.555 122 V HA 0.362 4.482 4.120 -0.000 0.000 0.286 122 V C 0.400 176.518 176.094 0.040 0.000 1.044 122 V CA -0.376 61.957 62.300 0.055 0.000 1.026 122 V CB 1.098 32.959 31.823 0.064 0.000 0.981 122 V HN 0.698 nan 8.190 nan 0.000 0.480 123 K N 4.880 125.294 120.400 0.024 0.000 2.139 123 K HA 0.549 4.869 4.320 -0.000 0.000 0.243 123 K C -2.568 174.047 176.600 0.025 0.000 0.983 123 K CA -2.336 53.964 56.287 0.021 0.000 0.890 123 K CB 1.240 33.745 32.500 0.008 0.000 1.090 123 K HN 0.295 nan 8.250 nan 0.000 0.445 124 P HA 0.188 nan 4.420 nan 0.000 0.269 124 P C -2.377 174.940 177.300 0.030 0.000 1.209 124 P CA -0.924 62.194 63.100 0.031 0.000 0.776 124 P CB -0.055 31.663 31.700 0.030 0.000 0.876 125 P HA 0.273 nan 4.420 nan 0.000 0.273 125 P C -0.725 176.596 177.300 0.035 0.000 1.250 125 P CA -0.206 62.916 63.100 0.037 0.000 0.793 125 P CB 0.595 32.322 31.700 0.045 0.000 1.011 126 R N 0.079 120.603 120.500 0.040 0.000 2.594 126 R HA 0.637 4.977 4.340 -0.000 0.000 0.265 126 R C -1.795 174.541 176.300 0.059 0.000 1.070 126 R CA -1.064 55.062 56.100 0.043 0.000 0.909 126 R CB 0.459 30.770 30.300 0.018 0.000 1.243 126 R HN 0.230 nan 8.270 nan 0.000 0.455 127 L N 1.675 122.952 121.223 0.090 0.000 2.290 127 L HA 0.374 4.714 4.340 -0.000 0.000 0.284 127 L C -0.653 176.257 176.870 0.068 0.000 1.078 127 L CA 0.332 55.245 54.840 0.122 0.000 0.815 127 L CB 1.128 43.297 42.059 0.184 0.000 1.162 127 L HN 0.666 nan 8.230 nan 0.000 0.435 128 E N 4.198 124.420 120.200 0.037 0.000 2.187 128 E HA 0.450 4.800 4.350 -0.000 0.000 0.268 128 E C -1.272 175.186 176.600 -0.237 0.000 0.896 128 E CA -0.860 55.428 56.400 -0.187 0.000 0.766 128 E CB 2.307 31.866 29.700 -0.235 0.000 1.142 128 E HN 0.376 nan 8.360 nan 0.000 0.408 129 V N 3.878 123.574 119.914 -0.363 0.000 2.472 129 V HA 0.436 4.556 4.120 -0.000 0.000 0.290 129 V C -0.652 175.117 176.094 -0.541 0.000 1.037 129 V CA -0.553 61.615 62.300 -0.219 0.000 0.908 129 V CB 0.406 32.241 31.823 0.020 0.000 0.985 129 V HN 0.514 nan 8.190 nan 0.000 0.454 130 F N 1.572 121.484 119.950 -0.062 0.000 2.532 130 F HA 0.543 5.070 4.527 -0.000 0.000 0.321 130 F C 0.464 176.232 175.800 -0.053 0.000 1.089 130 F CA -0.565 57.437 58.000 0.004 0.000 0.926 130 F CB 2.168 41.265 39.000 0.161 0.000 1.168 130 F HN 0.401 nan 8.300 nan 0.000 0.459 131 S N 0.418 116.233 115.700 0.192 0.000 2.475 131 S HA 0.198 4.668 4.470 -0.000 0.000 0.281 131 S C 1.097 175.788 174.600 0.150 0.000 1.198 131 S CA -0.230 58.019 58.200 0.082 0.000 1.063 131 S CB 0.713 63.953 63.200 0.067 0.000 0.972 131 S HN 0.830 nan 8.310 nan 0.000 0.486 132 T N 2.890 117.402 114.554 -0.070 0.000 2.977 132 T HA -0.034 4.316 4.350 -0.000 0.000 0.271 132 T C 1.732 176.507 174.700 0.125 0.000 1.105 132 T CA 0.929 62.926 62.100 -0.171 0.000 1.116 132 T CB -0.360 68.329 68.868 -0.299 0.000 0.878 132 T HN 0.649 nan 8.240 nan 0.000 0.509 133 A N 1.824 124.705 122.820 0.103 0.000 2.119 133 A HA 0.022 4.342 4.320 -0.000 0.000 0.217 133 A C 1.891 179.558 177.584 0.138 0.000 1.153 133 A CA 1.000 53.099 52.037 0.104 0.000 0.692 133 A CB -0.476 18.559 19.000 0.059 0.000 0.799 133 A HN 0.403 nan 8.150 nan 0.000 0.458 134 D N -0.170 120.345 120.400 0.191 0.000 2.392 134 D HA 0.240 4.880 4.640 -0.000 0.000 0.228 134 D C 1.554 177.916 176.300 0.104 0.000 1.003 134 D CA 1.105 55.191 54.000 0.143 0.000 0.917 134 D CB -0.253 40.631 40.800 0.140 0.000 0.890 134 D HN 0.545 nan 8.370 nan 0.000 0.532 135 G N 0.934 109.844 108.800 0.183 0.000 2.574 135 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.286 135 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.286 135 G C 0.600 175.451 174.900 -0.080 0.000 1.212 135 G CA 0.074 45.234 45.100 0.099 0.000 0.979 135 G HN 0.232 nan 8.290 nan 0.000 0.557 136 L N 1.674 122.859 121.223 -0.063 0.000 2.599 136 L HA 0.233 4.573 4.340 -0.000 0.000 0.230 136 L C 1.585 178.375 176.870 -0.134 0.000 1.141 136 L CA 1.439 56.229 54.840 -0.083 0.000 0.877 136 L CB -0.825 41.235 42.059 0.001 0.000 1.009 136 L HN 0.592 nan 8.230 nan 0.000 0.447 137 E N -0.071 120.032 120.200 -0.161 0.000 2.995 137 E HA 0.290 4.640 4.350 -0.000 0.000 0.203 137 E C 0.404 176.896 176.600 -0.179 0.000 0.980 137 E CA -0.196 56.108 56.400 -0.161 0.000 1.172 137 E CB 0.677 30.332 29.700 -0.075 0.000 1.088 137 E HN 0.121 nan 8.360 nan 0.000 0.463 138 A N 1.476 124.122 122.820 -0.290 0.000 2.546 138 A HA 0.130 4.450 4.320 -0.000 0.000 0.243 138 A C 0.257 177.844 177.584 0.006 0.000 1.063 138 A CA 0.630 52.584 52.037 -0.138 0.000 0.757 138 A CB 0.236 19.076 19.000 -0.267 0.000 0.991 138 A HN 0.058 nan 8.150 nan 0.000 0.503 139 K N 2.298 122.788 120.400 0.151 0.000 2.395 139 K HA 0.498 4.818 4.320 -0.000 0.000 0.247 139 K C -2.892 173.746 176.600 0.064 0.000 0.973 139 K CA -2.096 54.287 56.287 0.159 0.000 0.828 139 K CB 1.702 34.217 32.500 0.026 0.000 1.272 139 K HN 0.322 nan 8.250 nan 0.000 0.439 140 P HA -0.111 nan 4.420 nan 0.000 0.260 140 P C 0.432 177.566 177.300 -0.276 0.000 1.185 140 P CA 0.077 62.888 63.100 -0.481 0.000 0.763 140 P CB 0.384 31.865 31.700 -0.366 0.000 0.776 141 V N 1.564 121.310 119.914 -0.280 0.000 3.590 141 V HA 0.321 4.441 4.120 -0.000 0.000 0.265 141 V C 0.730 176.708 176.094 -0.193 0.000 1.239 141 V CA 0.582 62.783 62.300 -0.165 0.000 1.117 141 V CB -0.448 31.318 31.823 -0.095 0.000 0.818 141 V HN 0.401 nan 8.190 nan 0.000 0.451 142 R N -0.108 120.223 120.500 -0.282 0.000 2.644 142 R HA 0.534 4.874 4.340 -0.000 0.000 0.257 142 R C -1.409 174.585 176.300 -0.510 0.000 1.082 142 R CA 0.466 56.338 56.100 -0.380 0.000 0.927 142 R CB 2.071 32.190 30.300 -0.302 0.000 1.258 142 R HN 0.422 nan 8.270 nan 0.000 0.459 143 T N 1.640 115.790 114.554 -0.674 0.000 2.933 143 T HA 0.704 5.054 4.350 -0.000 0.000 0.305 143 T C -1.389 172.896 174.700 -0.692 0.000 1.092 143 T CA -0.475 61.295 62.100 -0.551 0.000 1.008 143 T CB 0.911 69.612 68.868 -0.279 0.000 1.102 143 T HN 0.288 nan 8.240 nan 0.000 0.469 144 F N 2.883 122.810 119.950 -0.039 0.000 2.620 144 F HA 0.707 5.234 4.527 0.000 0.000 0.320 144 F C -2.235 173.555 175.800 -0.016 0.000 1.069 144 F CA -2.444 55.542 58.000 -0.024 0.000 0.953 144 F CB 2.103 41.091 39.000 -0.020 0.000 1.322 144 F HN 0.373 nan 8.300 nan 0.000 0.479 145 P HA 0.277 nan 4.420 nan 0.000 0.279 145 P C -1.045 176.314 177.300 0.098 0.000 1.239 145 P CA -0.136 63.032 63.100 0.115 0.000 0.789 145 P CB 1.257 33.015 31.700 0.096 0.000 0.933 146 M N 2.966 122.590 119.600 0.040 0.000 2.572 146 M HA 0.441 4.921 4.480 -0.000 0.000 0.299 146 M C -2.454 173.822 176.300 -0.040 0.000 1.205 146 M CA -2.604 52.667 55.300 -0.048 0.000 0.876 146 M CB 2.091 34.666 32.600 -0.041 0.000 1.728 146 M HN 0.200 nan 8.290 nan 0.000 0.458 147 P HA 0.323 nan 4.420 nan 0.000 0.276 147 P C -0.534 176.784 177.300 0.030 0.000 1.252 147 P CA -0.391 62.692 63.100 -0.029 0.000 0.802 147 P CB 0.885 32.535 31.700 -0.083 0.000 1.035 148 R N 0.114 120.655 120.500 0.069 0.000 2.707 148 R HA 0.098 4.438 4.340 -0.000 0.000 0.270 148 R C 0.587 176.966 176.300 0.132 0.000 1.083 148 R CA -0.172 55.982 56.100 0.091 0.000 1.182 148 R CB -0.110 30.240 30.300 0.083 0.000 1.084 148 R HN 0.534 nan 8.270 nan 0.000 0.528 149 Q N -1.542 118.346 119.800 0.147 0.000 2.494 149 Q HA -0.156 4.184 4.340 -0.000 0.000 0.272 149 Q C -0.876 175.310 176.000 0.309 0.000 1.145 149 Q CA 0.189 56.112 55.803 0.200 0.000 0.943 149 Q CB -1.469 27.373 28.738 0.173 0.000 1.338 149 Q HN 0.276 nan 8.270 nan 0.000 0.492 150 V N 0.914 120.986 119.914 0.264 0.000 2.546 150 V HA 0.397 4.517 4.120 -0.000 0.000 0.284 150 V C 0.282 176.604 176.094 0.380 0.000 1.050 150 V CA 0.335 62.793 62.300 0.264 0.000 0.981 150 V CB 0.457 32.360 31.823 0.134 0.000 0.990 150 V HN 0.391 nan 8.190 nan 0.000 0.474 151 Y N 2.851 123.282 120.300 0.218 0.000 2.380 151 Y HA 0.609 5.159 4.550 -0.000 0.000 0.135 151 Y C 0.207 176.272 175.900 0.275 0.000 1.656 151 Y CA -1.276 57.002 58.100 0.298 0.000 1.574 151 Y CB -0.059 38.666 38.460 0.443 0.000 1.137 151 Y HN 0.244 nan 8.280 nan 0.000 0.310 152 L N 3.141 124.483 121.223 0.199 0.000 2.573 152 L HA 0.061 4.401 4.340 -0.000 0.000 0.290 152 L C -0.428 176.393 176.870 -0.081 0.000 1.247 152 L CA 1.091 56.005 54.840 0.124 0.000 0.876 152 L CB -0.040 42.228 42.059 0.349 0.000 1.123 152 L HN 0.552 nan 8.230 nan 0.000 0.505 153 M N 4.019 123.467 119.600 -0.253 0.000 2.484 153 M HA 0.551 5.031 4.480 -0.000 0.000 0.289 153 M C -1.042 174.923 176.300 -0.559 0.000 1.206 153 M CA -0.805 54.289 55.300 -0.344 0.000 0.892 153 M CB 2.731 35.240 32.600 -0.151 0.000 1.712 153 M HN 0.419 nan 8.290 nan 0.000 0.462 154 R N 1.187 121.347 120.500 -0.567 0.000 2.522 154 R HA 0.647 4.987 4.340 -0.000 0.000 0.283 154 R C -1.336 174.857 176.300 -0.177 0.000 1.074 154 R CA -0.722 55.104 56.100 -0.456 0.000 0.925 154 R CB 2.091 31.974 30.300 -0.695 0.000 1.205 154 R HN 0.900 nan 8.270 nan 0.000 0.436 155 A N 2.164 124.921 122.820 -0.105 0.000 2.362 155 A HA 0.638 4.958 4.320 -0.000 0.000 0.276 155 A C 0.406 177.996 177.584 0.011 0.000 1.153 155 A CA -0.169 51.847 52.037 -0.034 0.000 0.813 155 A CB 0.434 19.453 19.000 0.032 0.000 1.081 155 A HN 0.801 nan 8.150 nan 0.000 0.507 156 A N 2.163 125.030 122.820 0.079 0.000 2.296 156 A HA 0.402 4.722 4.320 -0.000 0.000 0.264 156 A C 0.854 178.486 177.584 0.080 0.000 1.097 156 A CA -0.070 52.034 52.037 0.111 0.000 0.811 156 A CB 0.068 19.231 19.000 0.271 0.000 1.072 156 A HN 0.799 nan 8.150 nan 0.000 0.495 157 D N 0.219 120.683 120.400 0.108 0.000 2.149 157 D HA -0.139 4.501 4.640 -0.000 0.000 0.198 157 D C 0.978 177.323 176.300 0.075 0.000 0.990 157 D CA 1.806 55.877 54.000 0.118 0.000 0.839 157 D CB -0.138 40.755 40.800 0.156 0.000 0.948 157 D HN 0.716 nan 8.370 nan 0.000 0.460 158 D N -0.908 119.531 120.400 0.064 0.000 2.324 158 D HA 0.082 4.722 4.640 -0.000 0.000 0.235 158 D C 1.480 177.788 176.300 0.013 0.000 1.095 158 D CA 0.734 54.756 54.000 0.036 0.000 0.871 158 D CB -0.210 40.610 40.800 0.033 0.000 0.906 158 D HN 0.244 nan 8.370 nan 0.000 0.522 159 G N -0.381 108.429 108.800 0.016 0.000 2.205 159 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.261 159 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.261 159 G C 0.474 175.328 174.900 -0.077 0.000 0.980 159 G CA 0.304 45.401 45.100 -0.006 0.000 0.632 159 G HN 0.460 nan 8.290 nan 0.000 0.533 160 S N -0.221 115.420 115.700 -0.099 0.000 2.579 160 S HA 0.539 5.009 4.470 -0.000 0.000 0.275 160 S C -0.032 174.402 174.600 -0.276 0.000 1.345 160 S CA 0.046 58.115 58.200 -0.218 0.000 1.031 160 S CB 1.653 64.698 63.200 -0.257 0.000 0.892 160 S HN 0.840 nan 8.310 nan 0.000 0.529 161 L N 3.304 124.295 121.223 -0.386 0.000 2.319 161 L HA 0.457 4.797 4.340 -0.000 0.000 0.281 161 L C -1.660 174.977 176.870 -0.388 0.000 1.005 161 L CA -0.362 54.270 54.840 -0.345 0.000 0.828 161 L CB 0.557 42.371 42.059 -0.408 0.000 1.227 161 L HN 0.577 nan 8.230 nan 0.000 0.415 162 Y N 4.518 124.753 120.300 -0.110 0.000 2.452 162 Y HA 0.440 4.990 4.550 0.000 0.000 0.348 162 Y C 0.012 175.893 175.900 -0.031 0.000 0.985 162 Y CA -0.293 57.794 58.100 -0.022 0.000 1.214 162 Y CB 1.158 39.668 38.460 0.085 0.000 1.136 162 Y HN 0.268 nan 8.280 nan 0.000 0.523 163 V N 4.099 124.064 119.914 0.085 0.000 2.370 163 V HA 0.558 4.678 4.120 -0.000 0.000 0.283 163 V C 0.067 176.174 176.094 0.022 0.000 1.023 163 V CA -1.081 61.245 62.300 0.045 0.000 0.857 163 V CB 1.177 33.015 31.823 0.025 0.000 0.985 163 V HN 0.846 nan 8.190 nan 0.000 0.443 164 A N 4.196 126.966 122.820 -0.083 0.000 2.302 164 A HA 0.819 5.139 4.320 -0.000 0.000 0.295 164 A C 0.618 177.956 177.584 -0.410 0.000 1.235 164 A CA 0.515 52.329 52.037 -0.370 0.000 0.876 164 A CB 0.305 18.886 19.000 -0.697 0.000 1.133 164 A HN 1.094 nan 8.150 nan 0.000 0.533 165 G N 1.652 110.347 108.800 -0.175 0.000 3.003 165 G HA2 0.541 4.501 3.960 -0.000 0.000 0.243 165 G HA3 0.541 4.501 3.960 -0.000 0.000 0.243 165 G C -2.176 172.783 174.900 0.099 0.000 1.176 165 G CA -0.477 44.693 45.100 0.117 0.000 0.812 165 G HN 0.255 nan 8.290 nan 0.000 0.584 166 P HA 0.042 nan 4.420 nan 0.000 0.216 166 P C -0.237 177.034 177.300 -0.048 0.000 1.150 166 P CA 1.292 64.446 63.100 0.089 0.000 0.843 166 P CB 0.199 31.988 31.700 0.149 0.000 0.787 167 D N -2.141 118.095 120.400 -0.273 0.000 2.523 167 D HA 0.261 4.901 4.640 -0.000 0.000 0.236 167 D C -0.265 175.554 176.300 -0.802 0.000 1.094 167 D CA -0.570 53.158 54.000 -0.453 0.000 0.942 167 D CB 1.401 41.963 40.800 -0.396 0.000 1.447 167 D HN -0.259 nan 8.370 nan 0.000 0.479 168 I N 1.753 121.978 120.570 -0.576 0.000 2.352 168 I HA 0.203 4.373 4.170 -0.000 0.000 0.290 168 I C -0.128 175.731 176.117 -0.429 0.000 1.036 168 I CA -0.241 60.790 61.300 -0.448 0.000 1.336 168 I CB -0.614 37.233 38.000 -0.255 0.000 1.407 168 I HN 0.207 nan 8.210 nan 0.000 0.497 169 Y N 4.646 124.938 120.300 -0.013 0.000 2.488 169 Y HA 0.476 5.026 4.550 0.000 0.000 0.325 169 Y C 0.541 176.397 175.900 -0.073 0.000 1.204 169 Y CA -0.871 57.216 58.100 -0.021 0.000 1.229 169 Y CB 1.544 39.941 38.460 -0.105 0.000 1.274 169 Y HN 0.389 nan 8.280 nan 0.000 0.493 170 K N 2.969 123.398 120.400 0.049 0.000 2.394 170 K HA 0.473 4.793 4.320 -0.000 0.000 0.260 170 K C -1.477 175.023 176.600 -0.167 0.000 0.967 170 K CA -0.531 55.580 56.287 -0.293 0.000 0.855 170 K CB 0.939 33.279 32.500 -0.268 0.000 1.101 170 K HN 0.811 nan 8.250 nan 0.000 0.433 171 M N 3.921 123.365 119.600 -0.259 0.000 2.383 171 M HA 0.233 4.713 4.480 -0.000 0.000 0.325 171 M C -1.175 174.958 176.300 -0.278 0.000 1.092 171 M CA -0.645 54.532 55.300 -0.205 0.000 0.961 171 M CB 1.591 34.055 32.600 -0.226 0.000 1.672 171 M HN 0.578 nan 8.290 nan 0.000 0.438 172 D N 4.101 124.348 120.400 -0.256 0.000 2.339 172 D HA 0.150 4.790 4.640 -0.000 0.000 0.241 172 D C 1.036 177.119 176.300 -0.361 0.000 1.183 172 D CA -0.197 53.647 54.000 -0.259 0.000 0.859 172 D CB 1.358 42.033 40.800 -0.208 0.000 1.067 172 D HN 0.585 nan 8.370 nan 0.000 0.484 173 V N 2.307 122.029 119.914 -0.320 0.000 3.305 173 V HA -0.031 4.089 4.120 -0.000 0.000 0.269 173 V C 1.547 177.590 176.094 -0.085 0.000 1.157 173 V CA 0.898 63.020 62.300 -0.296 0.000 1.157 173 V CB -0.377 31.239 31.823 -0.345 0.000 0.772 173 V HN 0.175 nan 8.190 nan 0.000 0.498 174 K N 1.731 122.074 120.400 -0.094 0.000 2.168 174 K HA 0.117 4.437 4.320 -0.000 0.000 0.201 174 K C 2.293 178.928 176.600 0.059 0.000 1.049 174 K CA 1.624 57.947 56.287 0.059 0.000 0.974 174 K CB -0.487 32.024 32.500 0.019 0.000 0.792 174 K HN 0.704 nan 8.250 nan 0.000 0.463 175 T N -3.970 110.488 114.554 -0.159 0.000 3.037 175 T HA 0.221 4.571 4.350 -0.000 0.000 0.252 175 T C 1.526 175.969 174.700 -0.429 0.000 1.073 175 T CA 0.661 62.675 62.100 -0.143 0.000 1.091 175 T CB 0.395 69.193 68.868 -0.117 0.000 0.935 175 T HN 0.249 nan 8.240 nan 0.000 0.488 176 G N 1.651 109.878 108.800 -0.955 0.000 2.179 176 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.260 176 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.260 176 G C 0.015 174.676 174.900 -0.398 0.000 0.977 176 G CA 0.395 44.791 45.100 -1.173 0.000 0.641 176 G HN 0.873 nan 8.290 nan 0.000 0.533 177 K N 0.383 120.610 120.400 -0.289 0.000 2.237 177 K HA 0.543 4.863 4.320 -0.000 0.000 0.270 177 K C 0.055 176.568 176.600 -0.145 0.000 1.015 177 K CA -0.449 55.703 56.287 -0.225 0.000 0.949 177 K CB 0.256 32.633 32.500 -0.204 0.000 0.976 177 K HN 0.628 nan 8.250 nan 0.000 0.472 178 Y N -1.215 118.963 120.300 -0.203 0.000 2.562 178 Y HA 0.509 5.059 4.550 -0.000 0.000 0.345 178 Y C -0.892 174.943 175.900 -0.108 0.000 1.045 178 Y CA -1.096 56.896 58.100 -0.179 0.000 1.028 178 Y CB 1.384 39.707 38.460 -0.227 0.000 1.297 178 Y HN 0.601 nan 8.280 nan 0.000 0.463 179 T N -1.117 113.514 114.554 0.129 0.000 2.916 179 T HA 0.643 4.993 4.350 -0.000 0.000 0.292 179 T C -1.112 173.752 174.700 0.274 0.000 1.064 179 T CA -1.005 61.161 62.100 0.111 0.000 1.011 179 T CB 1.479 70.362 68.868 0.024 0.000 1.152 179 T HN 0.675 nan 8.240 nan 0.000 0.510 180 V N 2.465 122.521 119.914 0.238 0.000 2.415 180 V HA 0.442 4.562 4.120 -0.000 0.000 0.267 180 V C 1.462 177.588 176.094 0.054 0.000 1.042 180 V CA 0.250 62.660 62.300 0.182 0.000 1.000 180 V CB -0.069 31.819 31.823 0.108 0.000 1.015 180 V HN 1.194 nan 8.190 nan 0.000 0.478 181 A N 5.337 128.177 122.820 0.032 0.000 1.975 181 A HA 0.321 4.641 4.320 -0.000 0.000 0.215 181 A C 0.744 178.282 177.584 -0.075 0.000 1.170 181 A CA 0.681 52.741 52.037 0.039 0.000 0.656 181 A CB 0.166 19.287 19.000 0.201 0.000 0.821 181 A HN 0.653 nan 8.150 nan 0.000 0.449 182 L N 0.858 121.977 121.223 -0.172 0.000 2.611 182 L HA 0.333 4.673 4.340 -0.000 0.000 0.263 182 L C -2.941 173.710 176.870 -0.366 0.000 0.969 182 L CA -2.256 52.399 54.840 -0.308 0.000 0.894 182 L CB 2.711 44.560 42.059 -0.349 0.000 1.229 182 L HN -0.029 nan 8.230 nan 0.000 0.416 183 P HA 0.150 nan 4.420 nan 0.000 0.276 183 P C -0.360 176.750 177.300 -0.317 0.000 1.243 183 P CA -0.158 62.780 63.100 -0.270 0.000 0.768 183 P CB 1.793 33.403 31.700 -0.151 0.000 0.856 184 L N 3.256 124.380 121.223 -0.165 0.000 2.783 184 L HA 0.252 4.592 4.340 -0.000 0.000 0.174 184 L C 2.821 179.737 176.870 0.076 0.000 1.235 184 L CA 0.028 54.827 54.840 -0.068 0.000 0.862 184 L CB -0.613 41.366 42.059 -0.133 0.000 1.249 184 L HN 0.254 nan 8.230 nan 0.000 0.518 185 R N 0.680 121.201 120.500 0.035 0.000 2.081 185 R HA -0.078 4.262 4.340 -0.000 0.000 0.235 185 R C 0.903 177.256 176.300 0.088 0.000 1.131 185 R CA 1.445 57.584 56.100 0.065 0.000 0.960 185 R CB 0.012 30.348 30.300 0.060 0.000 0.856 185 R HN 0.382 nan 8.270 nan 0.000 0.436 186 N N -0.144 118.608 118.700 0.086 0.000 2.327 186 N HA -0.061 4.679 4.740 -0.000 0.000 0.231 186 N C -1.075 174.530 175.510 0.158 0.000 1.130 186 N CA -0.016 53.095 53.050 0.100 0.000 0.845 186 N CB 0.257 38.791 38.487 0.079 0.000 1.073 186 N HN 0.232 nan 8.380 nan 0.000 0.496 187 W N 2.783 124.046 121.300 -0.061 0.000 2.247 187 W HA 0.250 4.910 4.660 0.000 0.000 0.394 187 W C -0.231 176.256 176.519 -0.053 0.000 0.939 187 W CA -1.275 56.020 57.345 -0.083 0.000 1.548 187 W CB -0.701 28.673 29.460 -0.144 0.000 1.610 187 W HN -0.072 nan 8.180 nan 0.000 0.336 188 N N 5.040 123.844 118.700 0.173 0.000 3.050 188 N HA 0.006 4.746 4.740 -0.000 0.000 0.289 188 N C -0.082 175.409 175.510 -0.032 0.000 1.209 188 N CA 0.052 53.129 53.050 0.044 0.000 1.154 188 N CB 0.072 38.597 38.487 0.063 0.000 1.444 188 N HN 0.317 nan 8.380 nan 0.000 0.529 189 R N 1.492 121.847 120.500 -0.242 0.000 2.216 189 R HA 0.106 4.446 4.340 -0.000 0.000 0.332 189 R C -0.074 176.151 176.300 -0.124 0.000 1.056 189 R CA -0.555 55.343 56.100 -0.336 0.000 0.901 189 R CB 0.591 30.303 30.300 -0.980 0.000 1.039 189 R HN -0.076 nan 8.270 nan 0.000 0.456 190 K N 2.445 122.837 120.400 -0.014 0.000 2.326 190 K HA 0.193 4.513 4.320 -0.000 0.000 0.275 190 K C 0.776 177.446 176.600 0.117 0.000 1.018 190 K CA 1.365 57.686 56.287 0.056 0.000 0.962 190 K CB 0.904 33.434 32.500 0.050 0.000 0.953 190 K HN 0.751 nan 8.250 nan 0.000 0.475 191 G N 1.526 110.389 108.800 0.105 0.000 2.225 191 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.254 191 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.254 191 G C -0.438 174.270 174.900 -0.319 0.000 0.988 191 G CA 0.378 45.477 45.100 -0.002 0.000 0.625 191 G HN 0.480 nan 8.290 nan 0.000 0.527 192 Y N 0.887 120.995 120.300 -0.320 0.000 2.598 192 Y HA 0.685 5.235 4.550 0.000 0.000 0.340 192 Y C 0.874 176.443 175.900 -0.553 0.000 1.038 192 Y CA -0.334 57.397 58.100 -0.615 0.000 1.100 192 Y CB 1.766 39.913 38.460 -0.521 0.000 1.281 192 Y HN 0.386 nan 8.280 nan 0.000 0.488 193 S N 0.677 116.116 115.700 -0.435 0.000 2.694 193 S HA 0.845 5.315 4.470 -0.000 0.000 0.278 193 S C -0.184 174.353 174.600 -0.106 0.000 1.152 193 S CA -0.628 57.485 58.200 -0.146 0.000 1.010 193 S CB 0.911 64.049 63.200 -0.103 0.000 1.104 193 S HN 0.857 nan 8.310 nan 0.000 0.547 194 A N 1.762 124.569 122.820 -0.022 0.000 2.371 194 A HA 0.641 4.961 4.320 -0.000 0.000 0.257 194 A C -2.139 175.446 177.584 0.001 0.000 1.089 194 A CA -1.677 50.355 52.037 -0.008 0.000 0.794 194 A CB -0.617 18.407 19.000 0.039 0.000 1.029 194 A HN 0.748 nan 8.150 nan 0.000 0.488 195 P HA 0.253 nan 4.420 nan 0.000 0.274 195 P C -1.118 176.220 177.300 0.063 0.000 1.237 195 P CA -0.072 63.068 63.100 0.067 0.000 0.793 195 P CB 0.878 32.582 31.700 0.007 0.000 0.977 196 D N 0.335 120.789 120.400 0.090 0.000 2.391 196 D HA 0.412 5.052 4.640 -0.000 0.000 0.245 196 D C -1.295 175.060 176.300 0.092 0.000 1.069 196 D CA -0.627 53.408 54.000 0.058 0.000 0.831 196 D CB 0.981 41.798 40.800 0.028 0.000 1.204 196 D HN -0.053 nan 8.370 nan 0.000 0.503 197 V N 4.909 124.854 119.914 0.051 0.000 2.482 197 V HA 0.346 4.466 4.120 -0.000 0.000 0.295 197 V C -0.888 175.151 176.094 -0.092 0.000 1.026 197 V CA -0.848 61.490 62.300 0.064 0.000 0.856 197 V CB 1.713 33.600 31.823 0.106 0.000 1.001 197 V HN 0.580 nan 8.190 nan 0.000 0.424 198 L N 6.307 127.481 121.223 -0.082 0.000 2.401 198 L HA 0.610 4.950 4.340 -0.000 0.000 0.263 198 L C -2.096 174.611 176.870 -0.273 0.000 1.004 198 L CA -0.246 54.379 54.840 -0.358 0.000 0.881 198 L CB 0.962 42.862 42.059 -0.264 0.000 1.219 198 L HN 0.776 nan 8.230 nan 0.000 0.441 199 Y N 4.581 124.459 120.300 -0.704 0.000 2.362 199 Y HA 0.396 4.946 4.550 -0.000 0.000 0.326 199 Y C -0.645 174.868 175.900 -0.646 0.000 1.083 199 Y CA -0.465 57.433 58.100 -0.336 0.000 1.073 199 Y CB 1.730 40.257 38.460 0.112 0.000 1.211 199 Y HN 0.432 nan 8.280 nan 0.000 0.433 200 F N 3.164 122.586 119.950 -0.879 0.000 2.791 200 F HA 0.316 4.843 4.527 0.000 0.000 0.316 200 F C -0.998 174.155 175.800 -1.078 0.000 1.134 200 F CA -0.956 56.347 58.000 -1.162 0.000 1.222 200 F CB 0.404 38.191 39.000 -2.022 0.000 1.034 200 F HN 0.379 nan 8.300 nan 0.000 0.516 201 W N 4.232 125.428 121.300 -0.172 0.000 2.413 201 W HA 0.338 4.997 4.660 -0.000 0.000 0.308 201 W C -2.532 173.887 176.519 -0.166 0.000 0.997 201 W CA -1.924 55.288 57.345 -0.223 0.000 1.447 201 W CB 1.200 30.386 29.460 -0.456 0.000 1.263 201 W HN -0.117 nan 8.180 nan 0.000 0.416 202 P HA -0.001 nan 4.420 nan 0.000 0.252 202 P C 0.037 177.417 177.300 0.134 0.000 1.727 202 P CA 0.218 63.395 63.100 0.128 0.000 1.134 202 P CB -0.134 31.564 31.700 -0.004 0.000 1.876 203 H N 2.128 121.412 119.070 0.357 0.000 3.004 203 H HA 0.073 4.629 4.556 -0.000 0.000 0.316 203 H C 0.614 176.072 175.328 0.216 0.000 1.014 203 H CA 0.598 56.824 56.048 0.296 0.000 1.454 203 H CB 0.686 30.641 29.762 0.322 0.000 1.472 203 H HN 0.442 nan 8.280 nan 0.000 0.571 204 Q N 2.722 122.707 119.800 0.308 0.000 2.901 204 Q HA 0.152 4.492 4.340 -0.000 0.000 0.265 204 Q C 0.095 176.243 176.000 0.248 0.000 1.263 204 Q CA -0.533 55.407 55.803 0.229 0.000 1.088 204 Q CB 0.477 29.328 28.738 0.188 0.000 1.339 204 Q HN 0.619 nan 8.270 nan 0.000 0.546 205 S N -0.454 115.396 115.700 0.250 0.000 2.614 205 S HA 0.243 4.713 4.470 -0.000 0.000 0.265 205 S C -1.774 172.931 174.600 0.174 0.000 1.303 205 S CA -1.132 57.194 58.200 0.210 0.000 1.000 205 S CB 0.823 64.133 63.200 0.185 0.000 0.935 205 S HN 0.188 nan 8.310 nan 0.000 0.551 206 P HA -0.059 nan 4.420 nan 0.000 0.219 206 P C 1.141 178.493 177.300 0.087 0.000 1.146 206 P CA 0.975 64.131 63.100 0.093 0.000 0.808 206 P CB 0.034 31.758 31.700 0.039 0.000 0.779 207 R N -2.118 118.430 120.500 0.081 0.000 2.285 207 R HA -0.063 4.277 4.340 -0.000 0.000 0.213 207 R C 0.400 176.802 176.300 0.171 0.000 1.068 207 R CA 0.430 56.579 56.100 0.081 0.000 1.004 207 R CB -1.025 29.305 30.300 0.049 0.000 0.873 207 R HN 0.385 nan 8.270 nan 0.000 0.467 208 H N 0.986 120.090 119.070 0.057 0.000 2.819 208 H HA -0.143 4.413 4.556 -0.000 0.000 0.323 208 H C -0.885 174.478 175.328 0.058 0.000 1.243 208 H CA 0.836 56.919 56.048 0.059 0.000 1.163 208 H CB -0.889 28.897 29.762 0.040 0.000 1.493 208 H HN 0.594 nan 8.280 nan 0.000 0.434 209 E N 0.334 120.562 120.200 0.047 0.000 2.367 209 E HA 0.371 4.721 4.350 -0.000 0.000 0.273 209 E C -1.177 175.491 176.600 0.113 0.000 0.903 209 E CA -1.132 55.282 56.400 0.024 0.000 0.764 209 E CB 1.555 31.282 29.700 0.045 0.000 1.252 209 E HN 0.076 nan 8.360 nan 0.000 0.446 210 F N 2.937 122.814 119.950 -0.122 0.000 2.335 210 F HA 0.382 4.909 4.527 0.000 0.000 0.365 210 F C -0.860 174.856 175.800 -0.140 0.000 1.122 210 F CA -1.229 56.710 58.000 -0.102 0.000 1.151 210 F CB 0.461 39.368 39.000 -0.154 0.000 1.282 210 F HN 0.544 nan 8.300 nan 0.000 0.513 211 S N 6.749 122.427 115.700 -0.038 0.000 2.566 211 S HA 0.925 5.395 4.470 -0.000 0.000 0.298 211 S C -0.695 173.619 174.600 -0.477 0.000 1.083 211 S CA -0.877 57.095 58.200 -0.380 0.000 0.978 211 S CB 2.381 65.418 63.200 -0.271 0.000 1.073 211 S HN 0.625 nan 8.310 nan 0.000 0.491 212 M N 1.699 120.858 119.600 -0.735 0.000 2.520 212 M HA 0.430 4.910 4.480 -0.000 0.000 0.280 212 M C -1.584 174.399 176.300 -0.528 0.000 1.232 212 M CA -0.539 54.184 55.300 -0.960 0.000 0.892 212 M CB 2.178 34.333 32.600 -0.741 0.000 1.728 212 M HN 0.569 nan 8.290 nan 0.000 0.475 213 L N 1.603 122.628 121.223 -0.329 0.000 2.360 213 L HA 0.702 5.042 4.340 -0.000 0.000 0.271 213 L C -1.159 175.882 176.870 0.286 0.000 1.057 213 L CA -0.807 54.142 54.840 0.181 0.000 0.803 213 L CB 1.219 43.555 42.059 0.463 0.000 1.207 213 L HN 0.704 nan 8.230 nan 0.000 0.445 214 Y N -0.888 119.546 120.300 0.224 0.000 2.625 214 Y HA 0.735 5.285 4.550 -0.000 0.000 0.338 214 Y C -0.532 175.356 175.900 -0.020 0.000 1.123 214 Y CA -1.187 56.972 58.100 0.098 0.000 1.046 214 Y CB 1.366 39.852 38.460 0.042 0.000 1.299 214 Y HN 0.554 nan 8.280 nan 0.000 0.464 215 T N 0.766 115.319 114.554 -0.001 0.000 2.932 215 T HA 0.810 5.160 4.350 -0.000 0.000 0.289 215 T C -1.124 173.586 174.700 0.018 0.000 1.039 215 T CA -0.692 61.248 62.100 -0.266 0.000 1.024 215 T CB 2.072 70.691 68.868 -0.415 0.000 1.090 215 T HN 1.086 nan 8.240 nan 0.000 0.496 216 I N 0.403 120.944 120.570 -0.049 0.000 2.787 216 I HA 0.584 4.754 4.170 -0.000 0.000 0.294 216 I C -1.328 174.746 176.117 -0.072 0.000 1.365 216 I CA -1.118 60.186 61.300 0.008 0.000 1.029 216 I CB 1.788 39.860 38.000 0.119 0.000 1.313 216 I HN 1.074 nan 8.210 nan 0.000 0.431 217 A N 7.059 129.792 122.820 -0.144 0.000 2.301 217 A HA 0.596 4.916 4.320 -0.000 0.000 0.298 217 A C -0.433 176.836 177.584 -0.524 0.000 1.185 217 A CA -0.489 51.393 52.037 -0.258 0.000 0.830 217 A CB 0.665 19.544 19.000 -0.202 0.000 1.112 217 A HN 0.727 nan 8.150 nan 0.000 0.508 218 R N 3.392 123.596 120.500 -0.492 0.000 2.265 218 R HA 0.486 4.826 4.340 -0.000 0.000 0.328 218 R C -1.085 174.899 176.300 -0.526 0.000 0.969 218 R CA -0.337 55.286 56.100 -0.795 0.000 0.832 218 R CB 0.406 30.285 30.300 -0.702 0.000 1.139 218 R HN 0.703 nan 8.270 nan 0.000 0.457 228 T N -1.351 113.214 114.554 0.018 0.000 12.127 228 T HA -0.275 4.075 4.350 -0.000 0.000 0.407 228 T C 1.248 175.983 174.700 0.058 0.000 1.530 228 T CA 2.072 64.187 62.100 0.026 0.000 2.499 228 T CB -1.992 66.883 68.868 0.011 0.000 2.756 228 T HN 2.404 nan 8.240 nan 0.000 0.804 229 A N 2.080 124.969 122.820 0.116 0.000 2.565 229 A HA 0.412 4.732 4.320 -0.000 0.000 0.237 229 A C 0.206 177.798 177.584 0.013 0.000 1.053 229 A CA 0.359 52.480 52.037 0.141 0.000 0.755 229 A CB 0.063 19.191 19.000 0.213 0.000 0.980 229 A HN 0.426 nan 8.150 nan 0.000 0.506 230 D N 2.139 122.505 120.400 -0.056 0.000 2.359 230 D HA 0.381 5.021 4.640 -0.000 0.000 0.230 230 D C -0.358 175.882 176.300 -0.101 0.000 1.118 230 D CA 0.038 53.993 54.000 -0.075 0.000 0.844 230 D CB 0.409 41.152 40.800 -0.095 0.000 1.059 230 D HN 0.443 nan 8.370 nan 0.000 0.493 231 L N 4.386 125.561 121.223 -0.080 0.000 2.410 231 L HA 0.279 4.619 4.340 -0.000 0.000 0.273 231 L C -0.205 176.590 176.870 -0.125 0.000 1.144 231 L CA -0.054 54.722 54.840 -0.107 0.000 0.863 231 L CB 0.398 42.400 42.059 -0.096 0.000 1.140 231 L HN 0.279 nan 8.230 nan 0.000 0.463 232 L N 3.580 124.702 121.223 -0.167 0.000 2.350 232 L HA 0.465 4.805 4.340 -0.000 0.000 0.260 232 L C -1.119 175.544 176.870 -0.345 0.000 1.015 232 L CA -0.634 54.091 54.840 -0.192 0.000 0.821 232 L CB 2.099 44.090 42.059 -0.113 0.000 1.370 232 L HN 0.284 nan 8.230 nan 0.000 0.416 233 Y N -0.156 119.879 120.300 -0.443 0.000 2.342 233 Y HA 0.690 5.240 4.550 -0.000 0.000 0.334 233 Y C 0.570 175.971 175.900 -0.832 0.000 1.067 233 Y CA -0.202 57.516 58.100 -0.637 0.000 1.128 233 Y CB 2.158 40.115 38.460 -0.838 0.000 1.200 233 Y HN 0.589 nan 8.280 nan 0.000 0.464 234 G N 1.969 110.390 108.800 -0.632 0.000 2.630 234 G HA2 0.439 4.399 3.960 -0.000 0.000 0.296 234 G HA3 0.439 4.399 3.960 -0.000 0.000 0.296 234 G C -2.557 172.204 174.900 -0.232 0.000 1.285 234 G CA -0.614 44.042 45.100 -0.740 0.000 0.958 234 G HN 0.475 nan 8.290 nan 0.000 0.479 235 Y N 0.040 120.324 120.300 -0.026 0.000 2.442 235 Y HA 0.703 5.253 4.550 -0.000 0.000 0.344 235 Y C -0.940 175.082 175.900 0.202 0.000 0.976 235 Y CA -1.054 57.122 58.100 0.127 0.000 1.040 235 Y CB 2.027 40.531 38.460 0.072 0.000 1.228 235 Y HN 0.590 nan 8.280 nan 0.000 0.451 236 L N 5.713 126.751 121.223 -0.308 0.000 2.342 236 L HA 0.910 5.250 4.340 -0.000 0.000 0.271 236 L C -1.349 175.158 176.870 -0.606 0.000 1.008 236 L CA -0.389 54.263 54.840 -0.312 0.000 0.818 236 L CB 1.808 43.709 42.059 -0.264 0.000 1.296 236 L HN 0.800 nan 8.230 nan 0.000 0.427 237 S N 2.659 118.157 115.700 -0.337 0.000 2.535 237 S HA 0.647 5.117 4.470 -0.000 0.000 0.272 237 S C -1.439 173.035 174.600 -0.211 0.000 1.149 237 S CA -0.737 57.298 58.200 -0.274 0.000 0.888 237 S CB 1.658 64.827 63.200 -0.052 0.000 1.110 237 S HN 0.435 nan 8.310 nan 0.000 0.463 238 V N 2.644 122.411 119.914 -0.245 0.000 2.376 238 V HA 0.426 4.546 4.120 -0.000 0.000 0.287 238 V C -0.374 175.589 176.094 -0.218 0.000 1.015 238 V CA -0.629 61.488 62.300 -0.305 0.000 0.834 238 V CB 1.455 32.981 31.823 -0.495 0.000 1.001 238 V HN 1.027 nan 8.190 nan 0.000 0.428 239 D N 4.086 124.384 120.400 -0.169 0.000 2.358 239 D HA 0.136 4.776 4.640 -0.000 0.000 0.258 239 D C 0.993 177.218 176.300 -0.125 0.000 1.223 239 D CA 0.014 53.957 54.000 -0.095 0.000 0.886 239 D CB 1.461 42.233 40.800 -0.046 0.000 1.120 239 D HN 0.484 nan 8.370 nan 0.000 0.482 240 L N 3.638 124.775 121.223 -0.143 0.000 2.465 240 L HA -0.092 4.248 4.340 -0.000 0.000 0.224 240 L C 2.186 179.062 176.870 0.010 0.000 1.145 240 L CA 0.633 55.370 54.840 -0.172 0.000 0.834 240 L CB -0.018 41.759 42.059 -0.470 0.000 0.944 240 L HN 0.293 nan 8.230 nan 0.000 0.451 241 K N -0.266 120.205 120.400 0.118 0.000 2.044 241 K HA -0.037 4.283 4.320 -0.000 0.000 0.204 241 K C 2.030 178.683 176.600 0.088 0.000 1.045 241 K CA 1.729 58.114 56.287 0.163 0.000 0.951 241 K CB -0.036 32.564 32.500 0.166 0.000 0.738 241 K HN 0.299 nan 8.250 nan 0.000 0.443 242 T N -3.482 111.105 114.554 0.055 0.000 3.014 242 T HA 0.223 4.573 4.350 -0.000 0.000 0.250 242 T C 1.417 176.141 174.700 0.040 0.000 1.060 242 T CA 0.410 62.534 62.100 0.040 0.000 1.040 242 T CB 0.776 69.657 68.868 0.022 0.000 0.971 242 T HN 0.333 nan 8.240 nan 0.000 0.497 243 G N 1.611 110.421 108.800 0.016 0.000 2.179 243 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.260 243 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.260 243 G C -0.027 174.843 174.900 -0.050 0.000 0.977 243 G CA 0.052 45.162 45.100 0.018 0.000 0.641 243 G HN 0.648 nan 8.290 nan 0.000 0.533 244 K N 2.147 122.517 120.400 -0.051 0.000 2.412 244 K HA 0.426 4.746 4.320 -0.000 0.000 0.284 244 K C 0.963 177.512 176.600 -0.085 0.000 1.046 244 K CA 0.810 57.069 56.287 -0.047 0.000 0.999 244 K CB 0.486 32.969 32.500 -0.029 0.000 0.941 244 K HN 0.407 nan 8.250 nan 0.000 0.474 245 T N 0.766 115.273 114.554 -0.077 0.000 2.902 245 T HA 0.385 4.735 4.350 -0.000 0.000 0.283 245 T C -0.661 174.035 174.700 -0.007 0.000 1.009 245 T CA -0.857 61.181 62.100 -0.104 0.000 1.051 245 T CB 1.169 69.944 68.868 -0.157 0.000 0.999 245 T HN 0.772 nan 8.240 nan 0.000 0.474 246 H N 0.338 119.322 119.070 -0.144 0.000 3.038 246 H HA 0.599 5.155 4.556 -0.000 0.000 0.362 246 H C -0.978 174.312 175.328 -0.063 0.000 1.167 246 H CA -0.430 55.571 56.048 -0.078 0.000 1.197 246 H CB 1.962 31.715 29.762 -0.015 0.000 1.840 246 H HN 1.069 nan 8.280 nan 0.000 0.540 247 T N 1.900 116.098 114.554 -0.592 0.000 2.896 247 T HA 0.611 4.961 4.350 -0.000 0.000 0.297 247 T C -1.124 173.376 174.700 -0.333 0.000 1.108 247 T CA -0.808 61.086 62.100 -0.344 0.000 1.004 247 T CB 2.231 70.998 68.868 -0.170 0.000 1.159 247 T HN 0.922 nan 8.240 nan 0.000 0.499 248 Q N 0.036 119.854 119.800 0.029 0.000 2.599 248 Q HA 0.434 4.774 4.340 -0.000 0.000 0.248 248 Q C -1.992 174.118 176.000 0.183 0.000 0.964 248 Q CA -0.808 55.051 55.803 0.094 0.000 1.011 248 Q CB 0.712 29.480 28.738 0.049 0.000 1.592 248 Q HN 0.550 nan 8.270 nan 0.000 0.443 249 E N 2.296 122.572 120.200 0.125 0.000 2.338 249 E HA 0.279 4.629 4.350 -0.000 0.000 0.272 249 E C -0.515 176.143 176.600 0.096 0.000 1.029 249 E CA 0.032 56.445 56.400 0.022 0.000 0.872 249 E CB 0.260 29.963 29.700 0.005 0.000 1.015 249 E HN 0.597 nan 8.360 nan 0.000 0.417 250 F N 0.536 120.460 119.950 -0.043 0.000 2.746 250 F HA 0.750 5.277 4.527 0.000 0.000 0.320 250 F C 0.116 175.873 175.800 -0.071 0.000 1.097 250 F CA -0.463 57.504 58.000 -0.056 0.000 1.195 250 F CB 0.562 39.497 39.000 -0.109 0.000 1.056 250 F HN 0.372 nan 8.300 nan 0.000 0.562 251 A N 0.263 122.867 122.820 -0.359 0.000 2.571 251 A HA 0.382 4.702 4.320 -0.000 0.000 0.296 251 A C -2.078 175.411 177.584 -0.159 0.000 1.005 251 A CA -0.822 51.093 52.037 -0.203 0.000 0.682 251 A CB 0.055 18.836 19.000 -0.365 0.000 1.292 251 A HN 0.232 nan 8.150 nan 0.000 0.420 252 D N 0.689 121.076 120.400 -0.022 0.000 2.308 252 D HA 0.395 5.035 4.640 -0.000 0.000 0.251 252 D C 0.141 176.452 176.300 0.017 0.000 1.127 252 D CA -0.138 53.850 54.000 -0.019 0.000 0.876 252 D CB 0.708 41.513 40.800 0.008 0.000 1.176 252 D HN 0.605 nan 8.370 nan 0.000 0.446 253 L N 4.231 125.450 121.223 -0.007 0.000 2.530 253 L HA 0.133 4.473 4.340 -0.000 0.000 0.273 253 L C 1.065 177.957 176.870 0.036 0.000 1.141 253 L CA 0.329 55.198 54.840 0.049 0.000 0.905 253 L CB 0.301 42.323 42.059 -0.062 0.000 1.202 253 L HN 0.758 nan 8.230 nan 0.000 0.473 254 T N 0.335 114.925 114.554 0.061 0.000 2.978 254 T HA 0.209 4.559 4.350 -0.000 0.000 0.248 254 T C 0.293 174.991 174.700 -0.004 0.000 1.018 254 T CA 0.177 62.300 62.100 0.038 0.000 1.026 254 T CB 0.182 69.093 68.868 0.072 0.000 1.032 254 T HN 0.724 nan 8.240 nan 0.000 0.485 255 E N 0.414 120.576 120.200 -0.063 0.000 2.445 255 E HA 0.621 4.971 4.350 -0.000 0.000 0.279 255 E C -1.509 174.901 176.600 -0.317 0.000 1.018 255 E CA -1.249 55.052 56.400 -0.166 0.000 0.816 255 E CB 1.083 30.672 29.700 -0.185 0.000 1.356 255 E HN 0.120 nan 8.360 nan 0.000 0.462 256 L N 0.869 121.920 121.223 -0.286 0.000 2.360 256 L HA 0.534 4.874 4.340 -0.000 0.000 0.271 256 L C -0.925 175.667 176.870 -0.464 0.000 1.057 256 L CA -0.873 53.851 54.840 -0.194 0.000 0.803 256 L CB 0.604 42.670 42.059 0.012 0.000 1.207 256 L HN 0.575 nan 8.230 nan 0.000 0.445 257 Y N 0.038 120.420 120.300 0.136 0.000 2.457 257 Y HA 0.307 4.857 4.550 -0.000 0.000 0.343 257 Y C 0.042 176.121 175.900 0.298 0.000 0.994 257 Y CA -0.825 57.300 58.100 0.041 0.000 1.031 257 Y CB 1.896 40.247 38.460 -0.181 0.000 1.246 257 Y HN 0.314 nan 8.280 nan 0.000 0.449 258 F N 0.576 120.594 119.950 0.113 0.000 2.188 258 F HA 0.025 4.552 4.527 0.000 0.000 0.289 258 F C 1.412 177.091 175.800 -0.202 0.000 1.082 258 F CA 0.955 58.902 58.000 -0.088 0.000 1.282 258 F CB -0.139 38.651 39.000 -0.351 0.000 1.060 258 F HN 0.466 nan 8.300 nan 0.000 0.493 259 T N -1.774 112.748 114.554 -0.053 0.000 2.942 259 T HA 0.777 5.127 4.350 -0.000 0.000 0.289 259 T C -0.195 174.626 174.700 0.202 0.000 1.044 259 T CA -0.581 61.567 62.100 0.079 0.000 1.023 259 T CB 2.037 70.826 68.868 -0.130 0.000 1.123 259 T HN 0.280 nan 8.240 nan 0.000 0.512 260 G N 0.796 109.778 108.800 0.303 0.000 2.760 260 G HA2 0.599 4.559 3.960 -0.000 0.000 0.296 260 G HA3 0.599 4.559 3.960 -0.000 0.000 0.296 260 G C -1.809 173.161 174.900 0.116 0.000 1.427 260 G CA -0.795 44.381 45.100 0.126 0.000 1.109 260 G HN 0.852 nan 8.290 nan 0.000 0.553 261 L N 1.235 122.487 121.223 0.050 0.000 2.388 261 L HA 0.607 4.947 4.340 -0.000 0.000 0.264 261 L C 0.201 177.120 176.870 0.081 0.000 0.998 261 L CA -1.053 53.835 54.840 0.081 0.000 0.817 261 L CB 2.761 44.880 42.059 0.099 0.000 1.338 261 L HN 0.418 nan 8.230 nan 0.000 0.414 262 R N 0.928 121.402 120.500 -0.043 0.000 2.357 262 R HA 0.242 4.582 4.340 -0.000 0.000 0.296 262 R C -0.107 176.035 176.300 -0.262 0.000 1.052 262 R CA -0.289 55.712 56.100 -0.165 0.000 0.988 262 R CB 1.675 31.816 30.300 -0.265 0.000 1.025 262 R HN 0.549 nan 8.270 nan 0.000 0.469 263 S N 3.804 119.290 115.700 -0.356 0.000 2.533 263 S HA 0.087 4.557 4.470 -0.000 0.000 0.282 263 S C -1.269 172.985 174.600 -0.575 0.000 1.304 263 S CA -1.361 56.307 58.200 -0.887 0.000 1.063 263 S CB 0.737 63.656 63.200 -0.468 0.000 0.881 263 S HN 0.478 nan 8.310 nan 0.000 0.493 264 P HA -0.031 nan 4.420 nan 0.000 0.229 264 P C 0.949 178.107 177.300 -0.237 0.000 1.160 264 P CA 0.719 63.627 63.100 -0.320 0.000 0.777 264 P CB 0.209 31.752 31.700 -0.261 0.000 0.814 265 K N -0.096 120.137 120.400 -0.279 0.000 2.044 265 K HA -0.065 4.255 4.320 -0.000 0.000 0.204 265 K C 0.207 176.731 176.600 -0.126 0.000 1.049 265 K CA 1.019 57.206 56.287 -0.167 0.000 0.945 265 K CB 0.058 32.466 32.500 -0.153 0.000 0.724 265 K HN -0.071 nan 8.250 nan 0.000 0.440 266 D N -0.419 119.898 120.400 -0.140 0.000 2.358 266 D HA 0.147 4.787 4.640 -0.000 0.000 0.253 266 D C -2.157 174.076 176.300 -0.112 0.000 1.288 266 D CA -2.214 51.730 54.000 -0.092 0.000 0.950 266 D CB 1.851 42.623 40.800 -0.046 0.000 1.197 266 D HN -0.065 nan 8.370 nan 0.000 0.550 267 P HA -0.104 nan 4.420 nan 0.000 0.225 267 P C 0.796 178.014 177.300 -0.137 0.000 1.148 267 P CA 0.549 63.565 63.100 -0.139 0.000 0.779 267 P CB 0.402 32.030 31.700 -0.121 0.000 0.780 268 N N -0.568 118.072 118.700 -0.100 0.000 2.521 268 N HA -0.067 4.673 4.740 -0.000 0.000 0.188 268 N C 0.362 175.813 175.510 -0.097 0.000 1.146 268 N CA 0.288 53.285 53.050 -0.088 0.000 0.893 268 N CB -0.084 38.369 38.487 -0.055 0.000 0.975 268 N HN 0.207 nan 8.380 nan 0.000 0.451 269 Q N 0.442 120.188 119.800 -0.090 0.000 2.331 269 Q HA 0.366 4.706 4.340 -0.000 0.000 0.267 269 Q C -1.175 174.784 176.000 -0.068 0.000 1.006 269 Q CA -0.516 55.238 55.803 -0.081 0.000 0.818 269 Q CB 2.741 31.478 28.738 -0.001 0.000 1.276 269 Q HN 0.244 nan 8.270 nan 0.000 0.450 270 I N 2.346 122.799 120.570 -0.195 0.000 2.436 270 I HA 0.365 4.535 4.170 -0.000 0.000 0.289 270 I C -1.535 174.494 176.117 -0.147 0.000 1.010 270 I CA -0.873 60.288 61.300 -0.232 0.000 1.098 270 I CB 1.019 38.580 38.000 -0.732 0.000 1.266 270 I HN 0.629 nan 8.210 nan 0.000 0.434 271 Y N 5.780 125.987 120.300 -0.154 0.000 2.331 271 Y HA 0.616 5.166 4.550 0.000 0.000 0.338 271 Y C 0.771 176.523 175.900 -0.246 0.000 0.976 271 Y CA -0.852 57.154 58.100 -0.157 0.000 1.137 271 Y CB 1.841 40.229 38.460 -0.119 0.000 1.172 271 Y HN 0.581 nan 8.280 nan 0.000 0.478 272 G N 1.553 110.188 108.800 -0.274 0.000 2.454 272 G HA2 0.637 4.597 3.960 -0.000 0.000 0.329 272 G HA3 0.637 4.597 3.960 -0.000 0.000 0.329 272 G C -1.674 173.050 174.900 -0.295 0.000 1.177 272 G CA -0.753 44.067 45.100 -0.467 0.000 0.951 272 G HN 0.528 nan 8.290 nan 0.000 0.485 273 V N 1.707 121.608 119.914 -0.022 0.000 3.120 273 V HA 0.727 4.847 4.120 -0.000 0.000 0.303 273 V C -0.734 175.462 176.094 0.170 0.000 1.238 273 V CA -0.497 61.858 62.300 0.092 0.000 1.008 273 V CB 1.991 33.789 31.823 -0.042 0.000 1.064 273 V HN 0.868 nan 8.190 nan 0.000 0.434 274 L N 3.403 124.701 121.223 0.124 0.000 1.544 274 L HA 0.295 4.635 4.340 -0.000 0.000 0.069 274 L C 0.394 177.268 176.870 0.006 0.000 1.641 274 L CA 0.481 55.318 54.840 -0.005 0.000 1.024 274 L CB 0.081 42.055 42.059 -0.143 0.000 1.943 274 L HN 0.664 nan 8.230 nan 0.000 0.418 275 N N 0.543 119.243 118.700 -0.000 0.000 2.356 275 N HA 0.200 4.940 4.740 -0.000 0.000 0.178 275 N C 0.014 175.556 175.510 0.054 0.000 1.075 275 N CA 0.383 53.441 53.050 0.012 0.000 0.889 275 N CB 0.682 39.160 38.487 -0.014 0.000 0.999 275 N HN 0.293 nan 8.380 nan 0.000 0.464 276 R N -0.179 120.371 120.500 0.083 0.000 2.774 276 R HA 0.385 4.725 4.340 -0.000 0.000 0.272 276 R C -1.207 175.144 176.300 0.084 0.000 1.000 276 R CA -0.697 55.456 56.100 0.087 0.000 0.906 276 R CB 2.230 32.592 30.300 0.103 0.000 1.227 276 R HN -0.047 nan 8.270 nan 0.000 0.468 277 L N 1.965 123.175 121.223 -0.021 0.000 2.265 277 L HA 0.582 4.922 4.340 -0.000 0.000 0.289 277 L C -0.803 176.011 176.870 -0.093 0.000 1.033 277 L CA -0.333 54.427 54.840 -0.133 0.000 0.814 277 L CB 1.227 43.047 42.059 -0.398 0.000 1.203 277 L HN 0.774 nan 8.230 nan 0.000 0.423 278 A N 5.591 128.347 122.820 -0.107 0.000 2.330 278 A HA 0.502 4.822 4.320 -0.000 0.000 0.327 278 A C -0.855 176.553 177.584 -0.293 0.000 1.155 278 A CA -0.716 51.227 52.037 -0.156 0.000 0.803 278 A CB 1.262 20.289 19.000 0.045 0.000 1.208 278 A HN 0.703 nan 8.150 nan 0.000 0.477 279 K N 2.283 122.407 120.400 -0.460 0.000 2.293 279 K HA 0.550 4.870 4.320 -0.000 0.000 0.267 279 K C -1.848 174.419 176.600 -0.555 0.000 1.010 279 K CA -0.219 55.663 56.287 -0.674 0.000 0.875 279 K CB 0.577 32.675 32.500 -0.670 0.000 1.106 279 K HN 0.682 nan 8.250 nan 0.000 0.450 280 Y N 1.111 121.190 120.300 -0.369 0.000 2.509 280 Y HA 0.207 4.757 4.550 -0.000 0.000 0.341 280 Y C -0.006 175.789 175.900 -0.175 0.000 1.038 280 Y CA -0.745 57.248 58.100 -0.178 0.000 1.089 280 Y CB 1.634 40.080 38.460 -0.022 0.000 1.241 280 Y HN 0.529 nan 8.280 nan 0.000 0.468 281 D N 2.913 123.362 120.400 0.083 0.000 2.412 281 D HA 0.112 4.752 4.640 -0.000 0.000 0.224 281 D C 0.629 176.975 176.300 0.076 0.000 1.093 281 D CA -0.050 53.966 54.000 0.026 0.000 0.850 281 D CB 1.126 41.934 40.800 0.012 0.000 1.046 281 D HN 0.455 nan 8.370 nan 0.000 0.507 282 L N 4.161 125.390 121.223 0.011 0.000 1.989 282 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 282 L C 2.333 179.245 176.870 0.070 0.000 1.071 282 L CA 1.608 56.466 54.840 0.030 0.000 0.749 282 L CB -0.915 41.113 42.059 -0.051 0.000 0.890 282 L HN 0.550 nan 8.230 nan 0.000 0.431 283 K N -0.154 120.269 120.400 0.039 0.000 1.987 283 K HA -0.227 4.093 4.320 -0.000 0.000 0.216 283 K C 1.944 178.578 176.600 0.057 0.000 1.051 283 K CA 1.780 58.092 56.287 0.043 0.000 0.942 283 K CB -0.062 32.451 32.500 0.021 0.000 0.722 283 K HN 0.388 nan 8.250 nan 0.000 0.444 284 Q N -0.005 119.827 119.800 0.053 0.000 2.436 284 Q HA -0.013 4.327 4.340 -0.000 0.000 0.209 284 Q C -0.251 175.801 176.000 0.087 0.000 0.965 284 Q CA 0.356 56.194 55.803 0.058 0.000 0.910 284 Q CB 0.158 28.921 28.738 0.041 0.000 0.980 284 Q HN 0.265 nan 8.270 nan 0.000 0.491 285 R N 0.864 121.438 120.500 0.125 0.000 3.416 285 R HA -0.163 4.177 4.340 -0.000 0.000 0.263 285 R C -0.379 176.039 176.300 0.198 0.000 1.053 285 R CA 0.680 56.883 56.100 0.172 0.000 0.705 285 R CB -1.463 28.908 30.300 0.119 0.000 1.124 285 R HN 0.099 nan 8.270 nan 0.000 0.444 286 K N 1.094 121.620 120.400 0.211 0.000 2.422 286 K HA 0.300 4.620 4.320 -0.000 0.000 0.251 286 K C -0.790 175.867 176.600 0.095 0.000 0.933 286 K CA -0.925 55.459 56.287 0.161 0.000 0.798 286 K CB 1.367 33.905 32.500 0.062 0.000 1.238 286 K HN 0.012 nan 8.250 nan 0.000 0.428 287 L N 6.021 127.205 121.223 -0.066 0.000 2.433 287 L HA 0.129 4.469 4.340 -0.000 0.000 0.275 287 L C 0.776 177.454 176.870 -0.320 0.000 1.128 287 L CA 0.288 54.792 54.840 -0.559 0.000 0.875 287 L CB 0.379 42.158 42.059 -0.467 0.000 1.171 287 L HN 0.836 nan 8.230 nan 0.000 0.463 288 I N 2.601 122.967 120.570 -0.340 0.000 2.867 288 I HA 0.302 4.472 4.170 -0.000 0.000 0.265 288 I C 0.450 176.447 176.117 -0.200 0.000 1.162 288 I CA 0.554 61.729 61.300 -0.209 0.000 1.471 288 I CB -0.181 37.718 38.000 -0.168 0.000 1.123 288 I HN 0.644 nan 8.210 nan 0.000 0.440 289 K N 0.342 120.583 120.400 -0.266 0.000 2.598 289 K HA 0.726 5.046 4.320 -0.000 0.000 0.271 289 K C -1.898 174.583 176.600 -0.198 0.000 0.947 289 K CA -0.324 55.851 56.287 -0.187 0.000 0.854 289 K CB 1.714 34.137 32.500 -0.128 0.000 1.401 289 K HN 0.190 nan 8.250 nan 0.000 0.415 290 A N 1.502 124.254 122.820 -0.114 0.000 2.413 290 A HA 0.939 5.259 4.320 -0.000 0.000 0.307 290 A C -1.566 176.011 177.584 -0.012 0.000 1.087 290 A CA -0.446 51.549 52.037 -0.070 0.000 0.750 290 A CB 1.888 20.867 19.000 -0.036 0.000 1.296 290 A HN 0.738 nan 8.150 nan 0.000 0.423 291 A N 1.586 124.415 122.820 0.014 0.000 2.414 291 A HA 0.701 5.021 4.320 -0.000 0.000 0.306 291 A C -0.788 176.849 177.584 0.088 0.000 1.054 291 A CA -0.832 51.253 52.037 0.079 0.000 0.724 291 A CB 0.936 20.044 19.000 0.179 0.000 1.267 291 A HN 0.755 nan 8.150 nan 0.000 0.418 292 N N 1.183 119.944 118.700 0.102 0.000 2.529 292 N HA 0.500 5.240 4.740 -0.000 0.000 0.278 292 N C -0.581 175.017 175.510 0.148 0.000 1.146 292 N CA 0.038 53.147 53.050 0.099 0.000 0.980 292 N CB 1.138 39.670 38.487 0.074 0.000 1.124 292 N HN 0.585 nan 8.380 nan 0.000 0.458 293 L N 0.614 121.922 121.223 0.143 0.000 2.331 293 L HA 0.350 4.690 4.340 -0.000 0.000 0.268 293 L C 0.972 177.931 176.870 0.148 0.000 1.015 293 L CA -0.842 54.116 54.840 0.196 0.000 0.807 293 L CB 0.857 43.055 42.059 0.231 0.000 1.293 293 L HN 0.302 nan 8.230 nan 0.000 0.451 294 D N -0.933 119.564 120.400 0.162 0.000 2.269 294 D HA -0.010 4.630 4.640 -0.000 0.000 0.208 294 D C 0.173 176.568 176.300 0.159 0.000 0.963 294 D CA 1.087 55.174 54.000 0.145 0.000 0.864 294 D CB 0.154 41.071 40.800 0.195 0.000 0.936 294 D HN 0.583 nan 8.370 nan 0.000 0.505 295 H N -3.821 115.282 119.070 0.055 0.000 2.876 295 H HA 0.161 4.717 4.556 -0.000 0.000 0.284 295 H C -0.897 174.285 175.328 -0.245 0.000 1.445 295 H CA -0.683 55.308 56.048 -0.094 0.000 1.141 295 H CB 0.086 29.798 29.762 -0.083 0.000 1.816 295 H HN -0.334 nan 8.280 nan 0.000 0.511 296 T N 1.627 116.118 114.554 -0.104 0.000 2.928 296 T HA 0.227 4.577 4.350 -0.000 0.000 0.305 296 T C -0.772 173.721 174.700 -0.346 0.000 1.035 296 T CA 0.493 62.490 62.100 -0.172 0.000 1.145 296 T CB -0.477 68.291 68.868 -0.166 0.000 0.963 296 T HN 0.252 nan 8.240 nan 0.000 0.545 297 Y N 1.237 121.478 120.300 -0.098 0.000 2.425 297 Y HA 0.361 4.911 4.550 -0.000 0.000 0.344 297 Y C 0.010 175.933 175.900 0.039 0.000 0.969 297 Y CA -0.935 57.119 58.100 -0.078 0.000 1.052 297 Y CB 1.344 39.754 38.460 -0.084 0.000 1.215 297 Y HN 0.585 nan 8.280 nan 0.000 0.451 298 Y N 0.271 120.672 120.300 0.167 0.000 2.266 298 Y HA 0.112 4.662 4.550 -0.000 0.000 0.294 298 Y C 0.941 176.712 175.900 -0.216 0.000 1.127 298 Y CA -0.480 57.662 58.100 0.070 0.000 1.140 298 Y CB -0.030 38.600 38.460 0.283 0.000 1.071 298 Y HN 0.450 nan 8.280 nan 0.000 0.525 299 C N 2.476 121.816 119.300 0.067 0.000 2.345 299 C HA 0.710 5.170 4.460 -0.000 0.000 0.323 299 C C 0.059 175.073 174.990 0.040 0.000 1.276 299 C CA -1.054 57.914 59.018 -0.083 0.000 1.543 299 C CB -0.692 27.039 27.740 -0.015 0.000 2.211 299 C HN 0.156 nan 8.230 nan 0.000 0.493 300 V N 3.847 123.765 119.914 0.007 0.000 2.904 300 V HA 0.936 5.056 4.120 -0.000 0.000 0.305 300 V C 0.191 176.295 176.094 0.016 0.000 1.067 300 V CA -0.209 62.050 62.300 -0.067 0.000 1.044 300 V CB 1.224 32.937 31.823 -0.182 0.000 1.050 300 V HN 1.331 nan 8.190 nan 0.000 0.475 301 A N 2.756 125.551 122.820 -0.042 0.000 2.488 301 A HA 0.790 5.110 4.320 -0.000 0.000 0.295 301 A C -1.321 176.268 177.584 0.009 0.000 1.045 301 A CA -0.406 51.679 52.037 0.081 0.000 0.703 301 A CB 1.156 20.258 19.000 0.171 0.000 1.271 301 A HN 0.761 nan 8.150 nan 0.000 0.400 302 F N 1.931 121.922 119.950 0.069 0.000 2.458 302 F HA 0.440 4.967 4.527 -0.000 0.000 0.330 302 F C 0.728 176.586 175.800 0.096 0.000 1.082 302 F CA -0.213 57.804 58.000 0.028 0.000 0.995 302 F CB 1.761 40.720 39.000 -0.069 0.000 1.170 302 F HN 0.794 nan 8.300 nan 0.000 0.478 303 D N 1.884 122.498 120.400 0.356 0.000 2.414 303 D HA 0.100 4.740 4.640 -0.000 0.000 0.251 303 D C 0.881 177.272 176.300 0.151 0.000 1.252 303 D CA -0.363 53.778 54.000 0.235 0.000 0.999 303 D CB 0.661 41.588 40.800 0.213 0.000 1.093 303 D HN 0.219 nan 8.370 nan 0.000 0.515 304 K N -0.218 120.231 120.400 0.082 0.000 2.044 304 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 304 K C 1.843 178.445 176.600 0.003 0.000 1.049 304 K CA 1.683 57.994 56.287 0.040 0.000 0.927 304 K CB -0.128 32.383 32.500 0.019 0.000 0.713 304 K HN 0.409 nan 8.250 nan 0.000 0.443 305 K N -1.761 118.640 120.400 0.002 0.000 2.365 305 K HA 0.097 4.417 4.320 -0.000 0.000 0.197 305 K C 0.748 177.317 176.600 -0.051 0.000 1.042 305 K CA 0.677 56.949 56.287 -0.026 0.000 0.987 305 K CB 0.347 32.835 32.500 -0.020 0.000 0.779 305 K HN 0.362 nan 8.250 nan 0.000 0.484 306 G N 2.057 110.848 108.800 -0.015 0.000 2.137 306 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.237 306 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.237 306 G C 0.143 175.080 174.900 0.063 0.000 1.002 306 G CA 0.420 45.491 45.100 -0.049 0.000 0.702 306 G HN 0.251 nan 8.290 nan 0.000 0.515 307 D N -0.091 120.345 120.400 0.059 0.000 2.348 307 D HA 0.161 4.801 4.640 -0.000 0.000 0.211 307 D C 1.309 177.618 176.300 0.014 0.000 0.998 307 D CA 0.955 54.972 54.000 0.029 0.000 0.873 307 D CB 0.314 41.114 40.800 0.001 0.000 0.925 307 D HN 0.574 nan 8.370 nan 0.000 0.524 308 K N -0.029 120.386 120.400 0.025 0.000 2.482 308 K HA 0.557 4.877 4.320 -0.000 0.000 0.257 308 K C -1.146 175.328 176.600 -0.210 0.000 0.969 308 K CA -0.712 55.493 56.287 -0.137 0.000 0.842 308 K CB 2.922 35.259 32.500 -0.271 0.000 1.359 308 K HN -0.169 nan 8.250 nan 0.000 0.441 309 L N 2.902 123.868 121.223 -0.428 0.000 2.439 309 L HA 0.457 4.797 4.340 -0.000 0.000 0.270 309 L C -1.682 174.914 176.870 -0.456 0.000 0.972 309 L CA -0.756 53.718 54.840 -0.609 0.000 0.836 309 L CB 1.042 42.659 42.059 -0.737 0.000 1.255 309 L HN 0.648 nan 8.230 nan 0.000 0.404 310 Y N 4.353 124.512 120.300 -0.234 0.000 2.361 310 Y HA 0.514 5.064 4.550 0.000 0.000 0.332 310 Y C -0.070 175.725 175.900 -0.175 0.000 1.101 310 Y CA -0.555 57.472 58.100 -0.122 0.000 1.137 310 Y CB 1.744 40.182 38.460 -0.036 0.000 1.207 310 Y HN 0.338 nan 8.280 nan 0.000 0.463 311 L N 3.027 124.225 121.223 -0.043 0.000 2.325 311 L HA 0.731 5.071 4.340 -0.000 0.000 0.281 311 L C 0.339 177.237 176.870 0.048 0.000 1.004 311 L CA -0.417 54.308 54.840 -0.191 0.000 0.823 311 L CB 1.384 43.003 42.059 -0.733 0.000 1.236 311 L HN 0.848 nan 8.230 nan 0.000 0.415 312 G N 0.938 109.861 108.800 0.204 0.000 3.211 312 G HA2 0.806 4.766 3.960 -0.000 0.000 0.262 312 G HA3 0.806 4.766 3.960 -0.000 0.000 0.262 312 G C -0.290 174.833 174.900 0.371 0.000 1.352 312 G CA -0.392 44.899 45.100 0.319 0.000 1.004 312 G HN 0.907 nan 8.290 nan 0.000 0.559 313 G N -2.005 107.010 108.800 0.359 0.000 2.757 313 G HA2 0.374 4.334 3.960 -0.000 0.000 0.638 313 G HA3 0.374 4.334 3.960 -0.000 0.000 0.638 313 G C 0.917 175.874 174.900 0.094 0.000 1.344 313 G CA 0.974 46.288 45.100 0.356 0.000 0.855 313 G HN 3.045 nan 8.290 nan 0.000 0.537 314 T N -2.482 111.958 114.554 -0.189 0.000 14.009 314 T HA -0.335 4.015 4.350 -0.000 0.000 0.419 314 T C 1.303 175.894 174.700 -0.183 0.000 1.441 314 T CA 2.477 64.304 62.100 -0.455 0.000 2.337 314 T CB -1.675 66.707 68.868 -0.811 0.000 2.767 314 T HN 1.869 nan 8.240 nan 0.000 0.345 315 F N 3.785 123.665 119.950 -0.118 0.000 2.112 315 F HA 0.434 4.961 4.527 -0.000 0.000 0.268 315 F C 2.179 177.996 175.800 0.028 0.000 1.100 315 F CA -0.344 57.592 58.000 -0.106 0.000 1.170 315 F CB -0.026 38.788 39.000 -0.309 0.000 1.714 315 F HN 0.799 nan 8.300 nan 0.000 0.525 316 N N 0.222 119.079 118.700 0.261 0.000 2.295 316 N HA 0.007 4.747 4.740 -0.000 0.000 0.221 316 N C -1.301 174.312 175.510 0.172 0.000 1.129 316 N CA -0.124 53.028 53.050 0.170 0.000 0.836 316 N CB -0.745 37.795 38.487 0.087 0.000 1.040 316 N HN 0.578 nan 8.380 nan 0.000 0.494 317 D N 0.146 120.706 120.400 0.267 0.000 2.738 317 D HA 0.189 4.829 4.640 -0.000 0.000 0.237 317 D C -0.898 175.623 176.300 0.369 0.000 1.123 317 D CA -0.607 53.560 54.000 0.279 0.000 0.856 317 D CB 1.832 42.804 40.800 0.287 0.000 1.552 317 D HN -0.210 nan 8.370 nan 0.000 0.480 318 L N 1.095 122.483 121.223 0.275 0.000 2.312 318 L HA 0.543 4.883 4.340 -0.000 0.000 0.281 318 L C 0.390 177.385 176.870 0.208 0.000 1.070 318 L CA -0.608 54.392 54.840 0.267 0.000 0.805 318 L CB 1.070 43.284 42.059 0.258 0.000 1.174 318 L HN 0.672 nan 8.230 nan 0.000 0.434 319 A N 4.070 126.939 122.820 0.082 0.000 2.276 319 A HA 0.648 4.968 4.320 -0.000 0.000 0.316 319 A C -0.466 177.138 177.584 0.034 0.000 1.229 319 A CA -0.487 51.555 52.037 0.008 0.000 0.851 319 A CB 0.953 19.846 19.000 -0.179 0.000 1.165 319 A HN 0.414 nan 8.150 nan 0.000 0.513 320 V N 3.109 122.991 119.914 -0.054 0.000 2.370 320 V HA 0.468 4.588 4.120 -0.000 0.000 0.279 320 V C -0.704 175.271 176.094 -0.199 0.000 1.029 320 V CA -0.115 62.055 62.300 -0.216 0.000 0.870 320 V CB 0.290 31.962 31.823 -0.251 0.000 0.984 320 V HN 0.722 nan 8.190 nan 0.000 0.451 321 F N 2.742 122.490 119.950 -0.336 0.000 2.538 321 F HA 0.468 4.995 4.527 -0.000 0.000 0.325 321 F C 0.490 176.161 175.800 -0.214 0.000 1.066 321 F CA -0.760 57.097 58.000 -0.239 0.000 0.946 321 F CB 1.758 40.621 39.000 -0.229 0.000 1.199 321 F HN 0.429 nan 8.300 nan 0.000 0.473 322 N N 4.322 123.044 118.700 0.036 0.000 2.426 322 N HA 0.200 4.940 4.740 -0.000 0.000 0.257 322 N C -1.989 173.585 175.510 0.107 0.000 1.002 322 N CA -1.961 51.100 53.050 0.018 0.000 0.942 322 N CB 1.785 40.265 38.487 -0.012 0.000 1.112 322 N HN 0.208 nan 8.380 nan 0.000 0.499 323 P HA -0.115 nan 4.420 nan 0.000 0.218 323 P C 0.347 177.798 177.300 0.252 0.000 1.149 323 P CA 1.137 64.355 63.100 0.196 0.000 0.817 323 P CB 0.634 32.420 31.700 0.143 0.000 0.785 324 D N 0.122 120.607 120.400 0.142 0.000 2.085 324 D HA -0.100 4.540 4.640 -0.000 0.000 0.199 324 D C 2.057 178.401 176.300 0.074 0.000 0.981 324 D CA 2.335 56.395 54.000 0.099 0.000 0.834 324 D CB -1.035 39.798 40.800 0.054 0.000 0.992 324 D HN 0.291 nan 8.370 nan 0.000 0.457 325 T N -0.777 113.812 114.554 0.059 0.000 2.995 325 T HA -0.009 4.341 4.350 -0.000 0.000 0.269 325 T C 1.520 176.263 174.700 0.071 0.000 1.091 325 T CA -0.021 62.104 62.100 0.041 0.000 1.128 325 T CB -0.043 68.834 68.868 0.015 0.000 0.891 325 T HN 0.223 nan 8.240 nan 0.000 0.492 326 L N 0.599 121.904 121.223 0.136 0.000 3.548 326 L HA -0.151 4.189 4.340 -0.000 0.000 0.443 326 L C -0.652 176.391 176.870 0.288 0.000 1.286 326 L CA 0.428 55.406 54.840 0.229 0.000 0.863 326 L CB -1.224 40.908 42.059 0.123 0.000 1.734 326 L HN 0.568 nan 8.230 nan 0.000 0.873 327 E N 0.354 120.644 120.200 0.151 0.000 2.248 327 E HA 0.289 4.639 4.350 -0.000 0.000 0.267 327 E C -0.388 175.864 176.600 -0.580 0.000 0.877 327 E CA -0.900 55.428 56.400 -0.119 0.000 0.759 327 E CB 2.178 31.821 29.700 -0.095 0.000 1.182 327 E HN 0.083 nan 8.360 nan 0.000 0.418 328 K N 2.486 122.214 120.400 -1.121 0.000 2.436 328 K HA 0.037 4.357 4.320 -0.000 0.000 0.282 328 K C 0.470 176.742 176.600 -0.548 0.000 1.044 328 K CA -0.051 55.477 56.287 -1.265 0.000 1.028 328 K CB 0.582 32.474 32.500 -1.014 0.000 0.919 328 K HN 0.312 nan 8.250 nan 0.000 0.474 329 V N 4.634 124.297 119.914 -0.418 0.000 2.500 329 V HA -0.099 4.021 4.120 -0.000 0.000 0.243 329 V C 0.449 176.438 176.094 -0.174 0.000 1.039 329 V CA 1.385 63.545 62.300 -0.233 0.000 1.053 329 V CB -0.521 31.193 31.823 -0.182 0.000 0.695 329 V HN 0.951 nan 8.190 nan 0.000 0.463 330 K N -0.597 119.700 120.400 -0.172 0.000 2.670 330 K HA 0.432 4.752 4.320 -0.000 0.000 0.289 330 K C -1.720 174.846 176.600 -0.056 0.000 1.045 330 K CA -0.910 55.322 56.287 -0.092 0.000 0.834 330 K CB 1.351 33.820 32.500 -0.051 0.000 1.531 330 K HN 0.047 nan 8.250 nan 0.000 0.376 331 N N -0.330 118.372 118.700 0.004 0.000 2.225 331 N HA 0.462 5.202 4.740 -0.000 0.000 0.298 331 N C -1.525 174.034 175.510 0.080 0.000 1.076 331 N CA -0.653 52.434 53.050 0.062 0.000 0.792 331 N CB 2.175 40.715 38.487 0.089 0.000 1.498 331 N HN 0.420 nan 8.380 nan 0.000 0.474 332 I N 1.706 122.346 120.570 0.117 0.000 2.330 332 I HA 0.223 4.393 4.170 -0.000 0.000 0.286 332 I C -0.217 175.956 176.117 0.093 0.000 1.025 332 I CA -0.753 60.610 61.300 0.105 0.000 1.197 332 I CB 0.955 39.035 38.000 0.134 0.000 1.358 332 I HN 0.292 nan 8.210 nan 0.000 0.467 333 K N 7.603 128.040 120.400 0.061 0.000 2.316 333 K HA 0.422 4.742 4.320 -0.000 0.000 0.289 333 K C -0.922 175.674 176.600 -0.008 0.000 1.070 333 K CA -0.019 56.294 56.287 0.044 0.000 0.928 333 K CB 0.401 32.919 32.500 0.031 0.000 1.039 333 K HN 0.504 nan 8.250 nan 0.000 0.480 334 L N 6.946 128.149 121.223 -0.032 0.000 2.375 334 L HA 0.430 4.770 4.340 -0.000 0.000 0.271 334 L C -1.910 174.866 176.870 -0.156 0.000 1.107 334 L CA -2.373 52.361 54.840 -0.177 0.000 0.806 334 L CB 1.217 43.153 42.059 -0.204 0.000 1.146 334 L HN 0.565 nan 8.230 nan 0.000 0.447 335 P HA 0.252 nan 4.420 nan 0.000 0.271 335 P C 0.274 177.596 177.300 0.036 0.000 1.216 335 P CA 0.472 63.543 63.100 -0.048 0.000 0.771 335 P CB 1.070 32.785 31.700 0.026 0.000 0.864 336 G N 1.792 110.616 108.800 0.041 0.000 2.464 336 G HA2 0.154 4.114 3.960 -0.000 0.000 0.216 336 G HA3 0.154 4.114 3.960 -0.000 0.000 0.216 336 G C 0.038 174.962 174.900 0.040 0.000 1.186 336 G CA -0.358 44.775 45.100 0.055 0.000 1.010 336 G HN 0.773 nan 8.290 nan 0.000 0.585 337 G N -0.972 107.864 108.800 0.059 0.000 3.135 337 G HA2 0.563 4.523 3.960 -0.000 0.000 0.159 337 G HA3 0.563 4.523 3.960 -0.000 0.000 0.159 337 G C -0.866 174.103 174.900 0.115 0.000 1.244 337 G CA 0.505 45.643 45.100 0.064 0.000 0.965 337 G HN 0.804 nan 8.290 nan 0.000 0.599 338 D N 0.275 120.768 120.400 0.156 0.000 2.525 338 D HA 0.096 4.736 4.640 -0.000 0.000 0.235 338 D C 1.341 177.788 176.300 0.244 0.000 1.137 338 D CA 0.388 54.526 54.000 0.231 0.000 0.868 338 D CB 1.106 42.048 40.800 0.237 0.000 1.180 338 D HN 0.155 nan 8.370 nan 0.000 0.465 339 M N 1.030 120.780 119.600 0.251 0.000 2.447 339 M HA -0.099 4.381 4.480 -0.000 0.000 0.264 339 M C 1.459 178.014 176.300 0.425 0.000 1.095 339 M CA 0.334 55.809 55.300 0.292 0.000 1.125 339 M CB -0.005 32.775 32.600 0.299 0.000 1.389 339 M HN 0.579 nan 8.290 nan 0.000 0.459 340 S N 0.384 116.333 115.700 0.416 0.000 4.054 340 S HA -0.279 4.191 4.470 -0.000 0.000 0.618 340 S C 1.021 176.034 174.600 0.688 0.000 2.026 340 S CA 2.248 60.771 58.200 0.539 0.000 4.205 340 S CB -1.303 62.308 63.200 0.684 0.000 0.233 340 S HN 0.635 nan 8.310 nan 0.000 0.612 341 T N 0.285 115.233 114.554 0.657 0.000 3.235 341 T HA 0.414 4.764 4.350 -0.000 0.000 0.251 341 T C 0.597 175.612 174.700 0.525 0.000 1.060 341 T CA 1.111 63.581 62.100 0.616 0.000 0.949 341 T CB -0.363 68.731 68.868 0.376 0.000 1.020 341 T HN 0.767 nan 8.240 nan 0.000 0.564 342 T N 1.929 116.800 114.554 0.527 0.000 2.903 342 T HA 0.239 4.589 4.350 -0.000 0.000 0.314 342 T C -0.042 174.956 174.700 0.496 0.000 1.078 342 T CA 0.270 62.634 62.100 0.440 0.000 1.114 342 T CB 0.626 69.752 68.868 0.430 0.000 0.987 342 T HN 0.432 nan 8.240 nan 0.000 0.548 343 T N 5.760 120.562 114.554 0.414 0.000 2.842 343 T HA 0.507 4.857 4.350 -0.000 0.000 0.308 343 T C -2.735 172.162 174.700 0.328 0.000 1.041 343 T CA -1.943 60.411 62.100 0.424 0.000 0.964 343 T CB 0.699 69.802 68.868 0.392 0.000 0.972 343 T HN 0.357 nan 8.240 nan 0.000 0.460 344 P HA 0.214 nan 4.420 nan 0.000 0.262 344 P C -0.841 176.604 177.300 0.243 0.000 1.199 344 P CA -0.085 63.157 63.100 0.237 0.000 0.763 344 P CB 0.409 32.226 31.700 0.195 0.000 0.790 345 Q N 2.536 122.475 119.800 0.232 0.000 2.333 345 Q HA 0.446 4.786 4.340 -0.000 0.000 0.268 345 Q C -1.042 175.133 176.000 0.293 0.000 1.007 345 Q CA -0.608 55.350 55.803 0.259 0.000 0.810 345 Q CB 1.351 30.237 28.738 0.246 0.000 1.264 345 Q HN 0.140 nan 8.270 nan 0.000 0.452 346 V N 5.450 125.529 119.914 0.275 0.000 2.472 346 V HA 0.751 4.871 4.120 -0.000 0.000 0.290 346 V C -0.493 175.813 176.094 0.354 0.000 1.037 346 V CA -0.572 61.870 62.300 0.237 0.000 0.908 346 V CB 0.642 32.552 31.823 0.146 0.000 0.985 346 V HN 0.727 nan 8.190 nan 0.000 0.454 347 F N 3.314 123.333 119.950 0.115 0.000 2.713 347 F HA 0.727 5.254 4.527 -0.000 0.000 0.311 347 F C -1.511 174.361 175.800 0.121 0.000 1.141 347 F CA -1.315 56.754 58.000 0.114 0.000 0.939 347 F CB 1.390 40.461 39.000 0.118 0.000 1.325 347 F HN 0.163 nan 8.300 nan 0.000 0.453 348 I N 3.271 123.930 120.570 0.147 0.000 2.312 348 I HA 0.405 4.575 4.170 -0.000 0.000 0.290 348 I C 0.405 176.664 176.117 0.238 0.000 1.008 348 I CA -0.396 60.934 61.300 0.051 0.000 1.226 348 I CB 1.058 39.095 38.000 0.061 0.000 1.371 348 I HN 0.743 nan 8.210 nan 0.000 0.468 349 R N 0.000 120.631 120.500 0.219 0.000 2.786 349 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 349 R CA 0.000 56.306 56.100 0.344 0.000 0.921 349 R CB 0.000 30.509 30.300 0.348 0.000 0.687 349 R HN 0.000 nan 8.270 nan 0.000 0.535