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 2z9s_1_E DATA FIRST_RESID 3 DATA SEQUENCE SGNAKIGHPA PSFKATAVMP DGQFKDISLS DYKGKYVVFF FYPLDFTFVS DATA SEQUENCE PTEIIAFSDR AEEFKKLNCQ VIGASVDSHF CHLAWINTPK KQGGLGPMNI DATA SEQUENCE PLVSDPKRTI AQDYGVLKAD EGISFRGLFI IDDKGILRQI TINDLPVGRS DATA SEQUENCE VDEILRLVQA FQFTDKHGEV CPAGWKPGSD TIKPDVNKSK EYFSKQK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.595 174.600 -0.009 0.000 1.055 3 S CA 0.000 58.221 58.200 0.035 0.000 1.107 3 S CB 0.000 63.284 63.200 0.140 0.000 0.593 4 G N 4.486 113.276 108.800 -0.017 0.000 3.639 4 G HA2 -0.375 3.585 3.960 -0.000 0.000 0.224 4 G HA3 -0.375 3.585 3.960 -0.000 0.000 0.224 4 G C 0.652 175.514 174.900 -0.064 0.000 1.339 4 G CA 1.307 46.388 45.100 -0.033 0.000 0.933 4 G HN 0.964 nan 8.290 nan 0.000 0.568 5 N N -1.055 117.576 118.700 -0.115 0.000 1.960 5 N HA 0.373 5.113 4.740 -0.000 0.000 0.271 5 N C 0.364 175.755 175.510 -0.198 0.000 1.288 5 N CA 0.900 53.870 53.050 -0.134 0.000 0.759 5 N CB 0.098 38.513 38.487 -0.119 0.000 1.444 5 N HN 1.064 nan 8.380 nan 0.000 0.574 6 A N 1.192 123.841 122.820 -0.286 0.000 2.404 6 A HA 0.546 4.866 4.320 -0.000 0.000 0.273 6 A C -0.426 177.070 177.584 -0.147 0.000 1.144 6 A CA 0.473 52.310 52.037 -0.332 0.000 0.806 6 A CB 0.039 18.697 19.000 -0.570 0.000 1.080 6 A HN 0.138 nan 8.150 nan 0.000 0.509 7 K N 2.414 122.737 120.400 -0.129 0.000 2.463 7 K HA 0.418 4.738 4.320 -0.000 0.000 0.255 7 K C -0.449 176.126 176.600 -0.040 0.000 0.942 7 K CA -0.595 55.618 56.287 -0.123 0.000 0.814 7 K CB 2.056 34.372 32.500 -0.306 0.000 1.122 7 K HN 0.756 nan 8.250 nan 0.000 0.425 8 I N 0.300 120.878 120.570 0.014 0.000 2.683 8 I HA 0.306 4.476 4.170 -0.000 0.000 0.286 8 I C 0.979 177.148 176.117 0.087 0.000 1.175 8 I CA 1.107 62.440 61.300 0.055 0.000 1.429 8 I CB 0.287 38.328 38.000 0.069 0.000 1.371 8 I HN 0.873 nan 8.210 nan 0.000 0.569 9 G N 3.885 112.747 108.800 0.103 0.000 2.232 9 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.226 9 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.226 9 G C 0.337 175.360 174.900 0.206 0.000 0.996 9 G CA 0.234 45.424 45.100 0.151 0.000 0.626 9 G HN 0.922 nan 8.290 nan 0.000 0.509 10 H N 0.684 119.742 119.070 -0.020 0.000 2.693 10 H HA 0.418 4.974 4.556 -0.001 0.000 0.348 10 H C -2.517 172.788 175.328 -0.038 0.000 1.222 10 H CA -2.168 53.863 56.048 -0.028 0.000 1.270 10 H CB 1.936 31.681 29.762 -0.029 0.000 1.798 10 H HN 0.027 nan 8.280 nan 0.000 0.592 11 P HA 0.001 nan 4.420 nan 0.000 0.268 11 P C -0.946 176.364 177.300 0.016 0.000 1.204 11 P CA 0.030 63.143 63.100 0.021 0.000 0.768 11 P CB 0.414 32.116 31.700 0.002 0.000 0.842 12 A N 5.860 128.688 122.820 0.013 0.000 2.477 12 A HA 0.325 4.645 4.320 -0.000 0.000 0.246 12 A C -2.000 175.596 177.584 0.020 0.000 1.078 12 A CA -1.115 50.933 52.037 0.018 0.000 0.770 12 A CB -1.130 17.952 19.000 0.137 0.000 1.011 12 A HN 0.423 nan 8.150 nan 0.000 0.494 13 P HA 0.053 nan 4.420 nan 0.000 0.262 13 P C 0.148 177.573 177.300 0.209 0.000 1.182 13 P CA 0.393 63.502 63.100 0.015 0.000 0.761 13 P CB 0.512 32.139 31.700 -0.121 0.000 0.795 14 S N 3.134 118.902 115.700 0.113 0.000 2.614 14 S HA 0.741 5.211 4.470 -0.000 0.000 0.265 14 S C -0.277 174.426 174.600 0.172 0.000 1.303 14 S CA -0.342 57.879 58.200 0.035 0.000 1.000 14 S CB 0.147 63.324 63.200 -0.039 0.000 0.935 14 S HN 0.446 nan 8.310 nan 0.000 0.551 15 F N -2.330 117.636 119.950 0.027 0.000 2.703 15 F HA 0.821 5.348 4.527 -0.001 0.000 0.308 15 F C -1.298 174.483 175.800 -0.031 0.000 1.126 15 F CA -1.341 56.667 58.000 0.014 0.000 0.959 15 F CB 1.346 40.364 39.000 0.030 0.000 1.297 15 F HN 0.646 nan 8.300 nan 0.000 0.441 16 K N 2.367 122.937 120.400 0.284 0.000 2.507 16 K HA 0.904 5.224 4.320 -0.000 0.000 0.252 16 K C -1.743 174.969 176.600 0.186 0.000 0.943 16 K CA -0.277 56.103 56.287 0.155 0.000 0.808 16 K CB 1.655 34.185 32.500 0.050 0.000 1.142 16 K HN 1.313 nan 8.250 nan 0.000 0.426 17 A N 2.482 125.406 122.820 0.173 0.000 2.594 17 A HA 0.607 4.926 4.320 -0.000 0.000 0.295 17 A C -0.815 176.762 177.584 -0.010 0.000 1.071 17 A CA -0.763 51.307 52.037 0.056 0.000 0.685 17 A CB 1.248 20.256 19.000 0.014 0.000 1.285 17 A HN 0.610 nan 8.150 nan 0.000 0.405 18 T N 1.059 115.546 114.554 -0.111 0.000 2.900 18 T HA 0.554 4.904 4.350 -0.000 0.000 0.307 18 T C 0.265 174.901 174.700 -0.106 0.000 1.065 18 T CA 1.051 63.032 62.100 -0.200 0.000 1.105 18 T CB 0.790 69.339 68.868 -0.532 0.000 0.979 18 T HN 1.856 nan 8.240 nan 0.000 0.544 19 A N 1.505 124.304 122.820 -0.034 0.000 2.566 19 A HA 0.566 4.885 4.320 -0.000 0.000 0.297 19 A C -0.950 176.735 177.584 0.168 0.000 1.059 19 A CA -0.710 51.364 52.037 0.062 0.000 0.691 19 A CB 1.277 20.299 19.000 0.036 0.000 1.282 19 A HN 0.602 nan 8.150 nan 0.000 0.401 20 V N 4.733 124.770 119.914 0.205 0.000 2.356 20 V HA 0.207 4.326 4.120 -0.000 0.000 0.258 20 V C 0.443 176.588 176.094 0.085 0.000 1.065 20 V CA -0.315 62.124 62.300 0.231 0.000 0.935 20 V CB 0.139 32.124 31.823 0.270 0.000 1.061 20 V HN 0.836 nan 8.190 nan 0.000 0.484 21 M N 6.205 125.842 119.600 0.062 0.000 2.207 21 M HA 0.203 4.683 4.480 -0.000 0.000 0.311 21 M C -1.022 175.282 176.300 0.007 0.000 1.127 21 M CA -2.185 53.132 55.300 0.028 0.000 1.181 21 M CB -0.330 32.286 32.600 0.027 0.000 1.409 21 M HN 0.166 nan 8.290 nan 0.000 0.461 22 P HA -0.157 nan 4.420 nan 0.000 0.218 22 P C 0.282 177.577 177.300 -0.008 0.000 1.148 22 P CA 1.339 64.436 63.100 -0.004 0.000 0.822 22 P CB -0.059 31.643 31.700 0.004 0.000 0.784 23 D N -1.309 119.086 120.400 -0.009 0.000 2.352 23 D HA 0.198 4.837 4.640 -0.000 0.000 0.236 23 D C 0.969 177.247 176.300 -0.036 0.000 1.148 23 D CA -0.012 53.978 54.000 -0.018 0.000 0.844 23 D CB -0.909 39.882 40.800 -0.015 0.000 0.933 23 D HN 0.122 nan 8.370 nan 0.000 0.507 24 G N 0.638 109.415 108.800 -0.038 0.000 2.804 24 G HA2 -0.175 3.784 3.960 -0.000 0.000 0.230 24 G HA3 -0.175 3.784 3.960 -0.000 0.000 0.230 24 G C -0.499 174.321 174.900 -0.133 0.000 1.386 24 G CA 0.021 45.079 45.100 -0.070 0.000 0.875 24 G HN 0.903 nan 8.290 nan 0.000 0.557 25 Q N -2.169 117.452 119.800 -0.298 0.000 3.203 25 Q HA -0.032 4.308 4.340 -0.000 0.000 0.033 25 Q C -0.399 175.417 176.000 -0.307 0.000 1.693 25 Q CA 0.649 56.191 55.803 -0.435 0.000 0.254 25 Q CB -0.750 27.865 28.738 -0.205 0.000 0.583 25 Q HN 1.408 nan 8.270 nan 0.000 0.322 26 F N 3.139 123.111 119.950 0.037 0.000 2.399 26 F HA 0.715 5.242 4.527 -0.000 0.000 0.313 26 F C 0.756 176.546 175.800 -0.017 0.000 1.202 26 F CA 0.371 58.372 58.000 0.002 0.000 1.192 26 F CB 0.737 39.724 39.000 -0.021 0.000 1.256 26 F HN 0.568 nan 8.300 nan 0.000 0.558 27 K N 0.322 120.824 120.400 0.169 0.000 2.622 27 K HA 0.160 4.480 4.320 -0.000 0.000 0.263 27 K C -2.346 174.274 176.600 0.034 0.000 0.947 27 K CA -0.731 55.600 56.287 0.074 0.000 0.885 27 K CB 1.312 33.844 32.500 0.054 0.000 1.362 27 K HN 0.489 nan 8.250 nan 0.000 0.413 28 D N 3.251 123.655 120.400 0.008 0.000 2.317 28 D HA 0.295 4.935 4.640 -0.000 0.000 0.252 28 D C -0.356 175.950 176.300 0.009 0.000 1.174 28 D CA 0.077 54.073 54.000 -0.007 0.000 0.866 28 D CB 0.635 41.423 40.800 -0.020 0.000 1.127 28 D HN 0.276 nan 8.370 nan 0.000 0.467 29 I N 1.162 121.756 120.570 0.039 0.000 2.562 29 I HA 0.322 4.492 4.170 -0.000 0.000 0.301 29 I C 0.133 176.270 176.117 0.033 0.000 1.003 29 I CA -0.455 60.884 61.300 0.065 0.000 1.127 29 I CB 1.888 39.976 38.000 0.146 0.000 1.304 29 I HN 0.098 nan 8.210 nan 0.000 0.446 30 S N 3.889 119.545 115.700 -0.073 0.000 2.536 30 S HA 0.368 4.838 4.470 -0.000 0.000 0.287 30 S C 0.530 174.889 174.600 -0.403 0.000 1.101 30 S CA -0.485 57.547 58.200 -0.279 0.000 0.950 30 S CB 1.791 64.869 63.200 -0.203 0.000 1.056 30 S HN 0.575 nan 8.310 nan 0.000 0.481 31 L N 3.630 124.320 121.223 -0.887 0.000 2.012 31 L HA -0.127 4.213 4.340 -0.000 0.000 0.210 31 L C 2.524 179.252 176.870 -0.238 0.000 1.073 31 L CA 2.689 57.132 54.840 -0.661 0.000 0.748 31 L CB -1.071 40.507 42.059 -0.801 0.000 0.891 31 L HN 0.893 nan 8.230 nan 0.000 0.431 32 S N -1.274 114.275 115.700 -0.252 0.000 2.387 32 S HA -0.262 4.208 4.470 -0.000 0.000 0.230 32 S C 1.731 176.227 174.600 -0.173 0.000 1.035 32 S CA 1.386 59.487 58.200 -0.165 0.000 1.014 32 S CB -1.019 62.091 63.200 -0.149 0.000 0.836 32 S HN 0.547 nan 8.310 nan 0.000 0.466 33 D N 1.139 121.390 120.400 -0.247 0.000 2.172 33 D HA -0.136 4.504 4.640 -0.000 0.000 0.196 33 D C 1.047 177.027 176.300 -0.532 0.000 0.999 33 D CA 1.415 55.169 54.000 -0.410 0.000 0.856 33 D CB -0.542 39.915 40.800 -0.571 0.000 0.934 33 D HN 0.700 nan 8.370 nan 0.000 0.453 34 Y N 0.064 120.289 120.300 -0.125 0.000 2.470 34 Y HA 0.160 4.710 4.550 -0.000 0.000 0.284 34 Y C 0.860 176.716 175.900 -0.073 0.000 1.188 34 Y CA -0.445 57.603 58.100 -0.087 0.000 1.269 34 Y CB -0.220 38.185 38.460 -0.092 0.000 1.094 34 Y HN -0.270 nan 8.280 nan 0.000 0.518 35 K N 0.385 120.771 120.400 -0.024 0.000 2.518 35 K HA 0.254 4.574 4.320 -0.000 0.000 0.276 35 K C 1.298 177.892 176.600 -0.009 0.000 0.974 35 K CA 1.454 57.724 56.287 -0.028 0.000 0.986 35 K CB -0.033 32.432 32.500 -0.059 0.000 0.901 35 K HN 0.439 nan 8.250 nan 0.000 0.497 36 G N 2.331 111.129 108.800 -0.002 0.000 2.213 36 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.236 36 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.236 36 G C -0.600 174.336 174.900 0.061 0.000 0.991 36 G CA 0.568 45.679 45.100 0.019 0.000 0.629 36 G HN 0.728 nan 8.290 nan 0.000 0.517 37 K N -0.719 119.729 120.400 0.081 0.000 2.508 37 K HA 0.618 4.938 4.320 -0.000 0.000 0.260 37 K C -0.767 175.926 176.600 0.155 0.000 0.949 37 K CA -1.235 55.144 56.287 0.154 0.000 0.834 37 K CB 1.560 34.162 32.500 0.170 0.000 1.365 37 K HN -0.002 nan 8.250 nan 0.000 0.437 38 Y N 0.493 120.853 120.300 0.101 0.000 2.550 38 Y HA 0.169 4.719 4.550 -0.000 0.000 0.343 38 Y C 0.228 176.185 175.900 0.094 0.000 1.245 38 Y CA 0.479 58.642 58.100 0.105 0.000 1.462 38 Y CB 0.990 39.532 38.460 0.137 0.000 1.340 38 Y HN 0.254 nan 8.280 nan 0.000 0.604 39 V N 3.099 123.121 119.914 0.179 0.000 2.686 39 V HA 0.358 4.478 4.120 -0.000 0.000 0.306 39 V C -1.119 175.078 176.094 0.172 0.000 1.065 39 V CA -1.034 61.329 62.300 0.105 0.000 0.894 39 V CB 1.969 33.799 31.823 0.013 0.000 1.004 39 V HN 0.390 nan 8.190 nan 0.000 0.424 40 V N 5.373 125.358 119.914 0.118 0.000 2.284 40 V HA 0.402 4.522 4.120 -0.000 0.000 0.274 40 V C -0.689 175.515 176.094 0.184 0.000 1.023 40 V CA -0.391 61.995 62.300 0.142 0.000 0.808 40 V CB 1.120 32.937 31.823 -0.011 0.000 1.035 40 V HN 0.672 nan 8.190 nan 0.000 0.445 41 F N 7.922 127.932 119.950 0.100 0.000 2.410 41 F HA 0.782 5.309 4.527 -0.001 0.000 0.349 41 F C -0.557 175.348 175.800 0.174 0.000 1.117 41 F CA -2.162 55.852 58.000 0.023 0.000 1.104 41 F CB 1.155 40.153 39.000 -0.004 0.000 1.122 41 F HN 0.445 nan 8.300 nan 0.000 0.483 42 F N 5.193 125.033 119.950 -0.183 0.000 2.569 42 F HA 0.703 5.229 4.527 -0.000 0.000 0.312 42 F C -2.032 173.588 175.800 -0.299 0.000 1.109 42 F CA -1.953 55.916 58.000 -0.217 0.000 0.919 42 F CB 0.504 39.386 39.000 -0.197 0.000 1.211 42 F HN 0.220 nan 8.300 nan 0.000 0.446 43 F N 2.715 122.558 119.950 -0.177 0.000 2.403 43 F HA 0.666 5.193 4.527 -0.000 0.000 0.326 43 F C -0.535 175.367 175.800 0.169 0.000 1.081 43 F CA -0.889 57.008 58.000 -0.172 0.000 1.041 43 F CB 1.604 40.489 39.000 -0.191 0.000 1.234 43 F HN 0.607 nan 8.300 nan 0.000 0.503 44 Y N -0.108 120.305 120.300 0.188 0.000 2.479 44 Y HA 0.441 4.991 4.550 -0.000 0.000 0.338 44 Y C -2.530 173.452 175.900 0.137 0.000 1.055 44 Y CA -3.171 55.051 58.100 0.202 0.000 1.023 44 Y CB 0.494 39.098 38.460 0.240 0.000 1.287 44 Y HN 0.220 nan 8.280 nan 0.000 0.447 45 P HA -0.182 nan 4.420 nan 0.000 0.212 45 P C -0.288 176.901 177.300 -0.184 0.000 1.174 45 P CA 1.734 64.786 63.100 -0.080 0.000 0.934 45 P CB 0.981 32.676 31.700 -0.007 0.000 0.791 46 L N -2.067 119.096 121.223 -0.099 0.000 2.424 46 L HA 0.394 4.734 4.340 -0.000 0.000 0.258 46 L C -0.611 176.200 176.870 -0.098 0.000 0.995 46 L CA -1.152 53.604 54.840 -0.140 0.000 0.821 46 L CB 2.045 44.030 42.059 -0.124 0.000 1.383 46 L HN -0.265 nan 8.230 nan 0.000 0.410 47 D N 0.629 120.899 120.400 -0.216 0.000 2.341 47 D HA 0.422 5.062 4.640 -0.000 0.000 0.245 47 D C -0.187 175.475 176.300 -1.063 0.000 1.106 47 D CA 0.496 54.029 54.000 -0.779 0.000 0.905 47 D CB 0.406 40.943 40.800 -0.437 0.000 1.202 47 D HN 0.392 nan 8.370 nan 0.000 0.426 48 F N -1.681 116.988 119.950 -2.135 0.000 2.795 48 F HA -0.283 4.244 4.527 -0.000 0.000 0.297 48 F C 1.213 176.591 175.800 -0.702 0.000 0.699 48 F CA 0.785 58.089 58.000 -1.161 0.000 1.384 48 F CB -2.440 36.123 39.000 -0.729 0.000 1.672 48 F HN 0.399 nan 8.300 nan 0.000 0.345 49 T N -3.159 111.088 114.554 -0.512 0.000 2.973 49 T HA 0.636 4.986 4.350 -0.000 0.000 0.308 49 T C 0.995 175.317 174.700 -0.630 0.000 1.177 49 T CA 0.399 62.111 62.100 -0.646 0.000 0.938 49 T CB 0.572 69.295 68.868 -0.241 0.000 1.791 49 T HN -0.070 nan 8.240 nan 0.000 0.581 50 F N -1.295 118.763 119.950 0.180 0.000 2.537 50 F HA 0.320 4.846 4.527 -0.000 0.000 0.277 50 F C 2.504 178.405 175.800 0.168 0.000 1.013 50 F CA -0.298 57.806 58.000 0.173 0.000 1.332 50 F CB -0.761 38.313 39.000 0.123 0.000 1.108 50 F HN 0.237 nan 8.300 nan 0.000 0.679 51 V N -0.429 119.688 119.914 0.338 0.000 2.346 51 V HA -0.173 3.947 4.120 -0.000 0.000 0.244 51 V C 2.270 178.497 176.094 0.222 0.000 1.037 51 V CA 1.926 64.371 62.300 0.242 0.000 1.029 51 V CB -0.926 31.027 31.823 0.217 0.000 0.663 51 V HN 0.275 nan 8.190 nan 0.000 0.454 52 S N 1.130 116.991 115.700 0.267 0.000 2.389 52 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 52 S C 0.228 174.941 174.600 0.188 0.000 1.048 52 S CA 2.350 60.727 58.200 0.296 0.000 1.117 52 S CB -1.854 61.642 63.200 0.492 0.000 1.020 52 S HN 0.577 nan 8.310 nan 0.000 0.430 53 P HA -0.222 nan 4.420 nan 0.000 0.218 53 P C 1.740 179.017 177.300 -0.038 0.000 1.152 53 P CA 2.280 65.399 63.100 0.032 0.000 0.857 53 P CB -0.712 31.106 31.700 0.198 0.000 0.787 54 T N -2.366 112.216 114.554 0.046 0.000 2.737 54 T HA -0.149 4.201 4.350 -0.000 0.000 0.265 54 T C 1.828 176.514 174.700 -0.024 0.000 1.038 54 T CA 1.205 63.311 62.100 0.011 0.000 1.144 54 T CB -0.905 67.988 68.868 0.042 0.000 0.866 54 T HN 0.212 nan 8.240 nan 0.000 0.434 55 E N 0.827 121.036 120.200 0.016 0.000 2.017 55 E HA -0.046 4.304 4.350 -0.000 0.000 0.193 55 E C 2.183 178.811 176.600 0.045 0.000 0.997 55 E CA 1.269 57.673 56.400 0.006 0.000 0.804 55 E CB -0.384 29.387 29.700 0.118 0.000 0.757 55 E HN 0.482 nan 8.360 nan 0.000 0.448 56 I N 1.464 122.072 120.570 0.062 0.000 2.151 56 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 56 I C 2.078 178.196 176.117 0.002 0.000 1.080 56 I CA 1.285 62.626 61.300 0.069 0.000 1.339 56 I CB -0.262 37.610 38.000 -0.213 0.000 1.039 56 I HN 0.181 nan 8.210 nan 0.000 0.409 57 I N 0.808 121.322 120.570 -0.094 0.000 2.252 57 I HA -0.192 3.978 4.170 -0.000 0.000 0.245 57 I C 2.414 178.493 176.117 -0.064 0.000 1.102 57 I CA 1.841 63.083 61.300 -0.097 0.000 1.385 57 I CB -1.237 36.688 38.000 -0.125 0.000 1.064 57 I HN 0.372 nan 8.210 nan 0.000 0.414 58 A N 0.726 123.487 122.820 -0.098 0.000 1.908 58 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 58 A C 2.101 179.586 177.584 -0.164 0.000 1.181 58 A CA 1.748 53.688 52.037 -0.163 0.000 0.627 58 A CB -1.189 17.651 19.000 -0.268 0.000 0.818 58 A HN 0.431 nan 8.150 nan 0.000 0.445 59 F N 0.118 119.995 119.950 -0.123 0.000 2.113 59 F HA -0.130 4.397 4.527 -0.000 0.000 0.297 59 F C 2.981 178.745 175.800 -0.059 0.000 1.103 59 F CA 1.422 59.337 58.000 -0.142 0.000 1.248 59 F CB -0.706 38.088 39.000 -0.343 0.000 0.999 59 F HN 0.276 nan 8.300 nan 0.000 0.475 60 S N 0.272 116.050 115.700 0.130 0.000 2.365 60 S HA -0.252 4.218 4.470 -0.000 0.000 0.221 60 S C 1.897 176.534 174.600 0.061 0.000 1.037 60 S CA 2.184 60.423 58.200 0.066 0.000 1.060 60 S CB -0.576 62.625 63.200 0.001 0.000 0.974 60 S HN 0.344 nan 8.310 nan 0.000 0.427 61 D N 0.934 121.352 120.400 0.029 0.000 2.158 61 D HA -0.075 4.565 4.640 -0.000 0.000 0.197 61 D C 1.899 178.230 176.300 0.052 0.000 0.995 61 D CA 0.958 54.971 54.000 0.022 0.000 0.846 61 D CB -0.291 40.504 40.800 -0.008 0.000 0.941 61 D HN 0.374 nan 8.370 nan 0.000 0.456 62 R N 0.572 121.124 120.500 0.087 0.000 2.319 62 R HA 0.292 4.632 4.340 -0.000 0.000 0.204 62 R C 1.734 178.196 176.300 0.269 0.000 0.954 62 R CA 0.315 56.496 56.100 0.135 0.000 1.066 62 R CB -0.439 29.948 30.300 0.145 0.000 0.991 62 R HN 0.105 nan 8.270 nan 0.000 0.486 63 A N 1.572 124.531 122.820 0.232 0.000 1.958 63 A HA -0.225 4.095 4.320 -0.000 0.000 0.221 63 A C 2.083 179.804 177.584 0.227 0.000 1.178 63 A CA 1.387 53.574 52.037 0.250 0.000 0.642 63 A CB -0.201 18.881 19.000 0.136 0.000 0.816 63 A HN 0.164 nan 8.150 nan 0.000 0.453 64 E N -0.109 120.174 120.200 0.139 0.000 2.051 64 E HA -0.200 4.150 4.350 -0.000 0.000 0.192 64 E C 1.976 178.629 176.600 0.087 0.000 0.991 64 E CA 1.509 57.967 56.400 0.097 0.000 0.799 64 E CB -0.320 29.413 29.700 0.054 0.000 0.748 64 E HN 0.790 nan 8.360 nan 0.000 0.449 65 E N -0.451 119.778 120.200 0.049 0.000 2.086 65 E HA -0.208 4.141 4.350 -0.000 0.000 0.200 65 E C 2.047 178.597 176.600 -0.083 0.000 1.012 65 E CA 1.436 57.796 56.400 -0.066 0.000 0.812 65 E CB -0.324 29.269 29.700 -0.179 0.000 0.743 65 E HN 0.241 nan 8.360 nan 0.000 0.453 66 F N 0.857 120.844 119.950 0.062 0.000 2.186 66 F HA -0.121 4.406 4.527 -0.000 0.000 0.299 66 F C 2.366 178.210 175.800 0.073 0.000 1.090 66 F CA 0.848 58.896 58.000 0.080 0.000 1.307 66 F CB -0.038 39.029 39.000 0.111 0.000 1.019 66 F HN -0.162 nan 8.300 nan 0.000 0.489 67 K N 0.861 121.405 120.400 0.241 0.000 2.057 67 K HA -0.125 4.195 4.320 -0.000 0.000 0.207 67 K C 1.861 178.529 176.600 0.113 0.000 1.049 67 K CA 1.258 57.641 56.287 0.161 0.000 0.931 67 K CB -0.275 32.301 32.500 0.126 0.000 0.714 67 K HN 0.060 nan 8.250 nan 0.000 0.440 68 K N 0.019 120.467 120.400 0.080 0.000 2.063 68 K HA -0.085 4.235 4.320 -0.000 0.000 0.208 68 K C 1.404 178.036 176.600 0.053 0.000 1.048 68 K CA 1.075 57.392 56.287 0.050 0.000 0.928 68 K CB -0.177 32.334 32.500 0.019 0.000 0.713 68 K HN 0.146 nan 8.250 nan 0.000 0.442 69 L N 1.900 123.155 121.223 0.054 0.000 2.713 69 L HA -0.005 4.335 4.340 -0.000 0.000 0.245 69 L C 0.464 177.392 176.870 0.097 0.000 1.169 69 L CA -0.082 54.788 54.840 0.050 0.000 0.962 69 L CB -1.028 41.043 42.059 0.020 0.000 1.161 69 L HN 0.375 nan 8.230 nan 0.000 0.427 70 N N 0.334 119.104 118.700 0.116 0.000 2.707 70 N HA -0.257 4.483 4.740 -0.000 0.000 0.253 70 N C -0.635 174.995 175.510 0.199 0.000 0.998 70 N CA 0.443 53.578 53.050 0.142 0.000 0.751 70 N CB -0.718 37.847 38.487 0.130 0.000 0.920 70 N HN 0.413 nan 8.380 nan 0.000 0.539 71 C N 1.446 120.879 119.300 0.222 0.000 2.547 71 C HA 0.509 4.969 4.460 -0.000 0.000 0.313 71 C C -0.065 175.047 174.990 0.204 0.000 1.191 71 C CA -0.634 58.546 59.018 0.270 0.000 1.474 71 C CB 1.886 29.838 27.740 0.355 0.000 2.081 71 C HN 0.585 nan 8.230 nan 0.000 0.476 72 Q N 3.292 123.161 119.800 0.115 0.000 2.257 72 Q HA 0.650 4.990 4.340 -0.000 0.000 0.255 72 Q C -1.003 174.925 176.000 -0.120 0.000 0.920 72 Q CA -0.168 55.619 55.803 -0.026 0.000 0.927 72 Q CB 1.517 30.156 28.738 -0.166 0.000 1.229 72 Q HN 0.695 nan 8.270 nan 0.000 0.433 73 V N 6.240 126.059 119.914 -0.159 0.000 2.394 73 V HA 0.510 4.630 4.120 -0.000 0.000 0.282 73 V C -0.146 175.847 176.094 -0.168 0.000 1.031 73 V CA -0.468 61.694 62.300 -0.229 0.000 0.881 73 V CB 1.082 32.697 31.823 -0.346 0.000 0.982 73 V HN 0.724 nan 8.190 nan 0.000 0.451 74 I N 3.905 124.404 120.570 -0.117 0.000 2.512 74 I HA 0.550 4.720 4.170 -0.000 0.000 0.287 74 I C 0.673 176.579 176.117 -0.352 0.000 1.069 74 I CA -0.380 60.804 61.300 -0.192 0.000 1.056 74 I CB 1.936 39.754 38.000 -0.303 0.000 1.229 74 I HN 0.695 nan 8.210 nan 0.000 0.429 75 G N 4.083 112.523 108.800 -0.600 0.000 2.528 75 G HA2 0.817 4.777 3.960 -0.000 0.000 0.289 75 G HA3 0.817 4.777 3.960 -0.000 0.000 0.289 75 G C -0.865 173.658 174.900 -0.627 0.000 1.192 75 G CA -0.366 43.974 45.100 -1.265 0.000 0.921 75 G HN 0.836 nan 8.290 nan 0.000 0.512 76 A N -0.705 121.796 122.820 -0.532 0.000 2.566 76 A HA 0.794 5.114 4.320 -0.000 0.000 0.297 76 A C -0.485 176.874 177.584 -0.376 0.000 1.059 76 A CA 0.116 51.891 52.037 -0.436 0.000 0.691 76 A CB 1.559 19.996 19.000 -0.939 0.000 1.282 76 A HN 1.952 nan 8.150 nan 0.000 0.401 77 S N 0.073 115.622 115.700 -0.251 0.000 2.565 77 S HA 0.504 4.974 4.470 -0.000 0.000 0.269 77 S C 0.724 175.247 174.600 -0.128 0.000 1.153 77 S CA 0.132 58.117 58.200 -0.359 0.000 0.835 77 S CB 1.101 63.912 63.200 -0.647 0.000 1.122 77 S HN 2.017 nan 8.310 nan 0.000 0.462 78 V N -0.220 119.605 119.914 -0.149 0.000 2.970 78 V HA 0.159 4.279 4.120 -0.000 0.000 0.260 78 V C 0.565 176.582 176.094 -0.128 0.000 1.100 78 V CA 0.904 63.141 62.300 -0.104 0.000 1.122 78 V CB -1.097 30.663 31.823 -0.104 0.000 0.721 78 V HN 0.774 nan 8.190 nan 0.000 0.483 79 D N 2.724 123.018 120.400 -0.176 0.000 2.449 79 D HA 0.154 4.794 4.640 -0.000 0.000 0.236 79 D C 0.809 176.868 176.300 -0.402 0.000 1.149 79 D CA 1.032 54.883 54.000 -0.249 0.000 0.878 79 D CB 1.288 41.946 40.800 -0.236 0.000 1.198 79 D HN 0.654 nan 8.370 nan 0.000 0.446 80 S N 0.816 116.351 115.700 -0.275 0.000 2.584 80 S HA 0.005 4.475 4.470 -0.000 0.000 0.270 80 S C 1.316 175.702 174.600 -0.356 0.000 1.346 80 S CA -0.171 57.898 58.200 -0.219 0.000 1.018 80 S CB 0.397 63.531 63.200 -0.111 0.000 0.899 80 S HN 0.593 nan 8.310 nan 0.000 0.542 81 H N 0.548 119.370 119.070 -0.413 0.000 2.387 81 H HA -0.035 4.521 4.556 -0.000 0.000 0.299 81 H C 1.205 176.448 175.328 -0.143 0.000 1.090 81 H CA 1.371 57.242 56.048 -0.295 0.000 1.332 81 H CB -0.546 28.857 29.762 -0.598 0.000 1.386 81 H HN 0.538 nan 8.280 nan 0.000 0.516 82 F N 1.021 120.682 119.950 -0.482 0.000 2.126 82 F HA -0.221 4.306 4.527 -0.001 0.000 0.299 82 F C 2.937 178.748 175.800 0.019 0.000 1.096 82 F CA 0.964 58.847 58.000 -0.194 0.000 1.255 82 F CB -1.071 37.758 39.000 -0.285 0.000 0.997 82 F HN 0.423 nan 8.300 nan 0.000 0.479 83 C N -0.186 119.202 119.300 0.146 0.000 2.453 83 C HA -0.187 4.273 4.460 -0.000 0.000 0.277 83 C C 3.028 178.193 174.990 0.291 0.000 1.262 83 C CA 1.052 60.187 59.018 0.195 0.000 1.718 83 C CB -1.202 26.577 27.740 0.066 0.000 2.031 83 C HN 0.418 nan 8.230 nan 0.000 0.480 84 H N 0.305 119.509 119.070 0.224 0.000 2.251 84 H HA -0.145 4.411 4.556 -0.000 0.000 0.294 84 H C 2.055 177.543 175.328 0.267 0.000 1.078 84 H CA 2.199 58.399 56.048 0.254 0.000 1.246 84 H CB -1.250 28.641 29.762 0.216 0.000 1.358 84 H HN 0.450 nan 8.280 nan 0.000 0.488 85 L N 0.886 122.366 121.223 0.428 0.000 1.997 85 L HA -0.219 4.121 4.340 -0.000 0.000 0.216 85 L C 2.547 179.597 176.870 0.300 0.000 1.074 85 L CA 2.303 57.345 54.840 0.337 0.000 0.763 85 L CB -1.303 40.997 42.059 0.403 0.000 0.890 85 L HN 0.282 nan 8.230 nan 0.000 0.434 86 A N -1.452 121.575 122.820 0.346 0.000 1.927 86 A HA -0.313 4.006 4.320 -0.000 0.000 0.220 86 A C 2.165 180.014 177.584 0.441 0.000 1.185 86 A CA 2.133 54.389 52.037 0.364 0.000 0.639 86 A CB -1.547 17.690 19.000 0.394 0.000 0.820 86 A HN 0.764 nan 8.150 nan 0.000 0.451 87 W N 1.203 122.579 121.300 0.127 0.000 2.381 87 W HA -0.142 4.518 4.660 -0.000 0.000 0.301 87 W C 1.931 178.407 176.519 -0.073 0.000 1.205 87 W CA 1.498 58.722 57.345 -0.203 0.000 1.285 87 W CB -0.668 28.402 29.460 -0.650 0.000 1.133 87 W HN 0.524 nan 8.180 nan 0.000 0.521 88 I N 0.286 120.906 120.570 0.084 0.000 2.286 88 I HA -0.236 3.934 4.170 -0.000 0.000 0.248 88 I C 1.629 177.747 176.117 0.002 0.000 1.115 88 I CA 2.009 63.270 61.300 -0.066 0.000 1.392 88 I CB -1.248 36.739 38.000 -0.022 0.000 1.065 88 I HN -0.146 nan 8.210 nan 0.000 0.418 89 N N 0.744 119.504 118.700 0.099 0.000 2.573 89 N HA -0.028 4.712 4.740 -0.000 0.000 0.187 89 N C 0.196 175.776 175.510 0.117 0.000 1.107 89 N CA 0.804 53.916 53.050 0.103 0.000 0.918 89 N CB -0.469 38.098 38.487 0.132 0.000 0.966 89 N HN 0.467 nan 8.380 nan 0.000 0.448 90 T N 3.583 118.230 114.554 0.154 0.000 2.817 90 T HA 0.209 4.558 4.350 -0.000 0.000 0.293 90 T C -2.325 172.428 174.700 0.088 0.000 0.964 90 T CA -1.203 61.007 62.100 0.182 0.000 1.085 90 T CB 1.926 71.007 68.868 0.355 0.000 0.921 90 T HN 0.081 nan 8.240 nan 0.000 0.502 91 P HA 0.110 nan 4.420 nan 0.000 0.267 91 P C 0.590 177.912 177.300 0.038 0.000 1.200 91 P CA -0.255 62.871 63.100 0.044 0.000 0.772 91 P CB 1.020 32.752 31.700 0.052 0.000 0.855 92 K N 1.863 122.264 120.400 0.002 0.000 2.103 92 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 92 K C 1.648 178.272 176.600 0.041 0.000 1.048 92 K CA 1.395 57.678 56.287 -0.006 0.000 0.930 92 K CB -0.184 32.298 32.500 -0.028 0.000 0.716 92 K HN 0.502 nan 8.250 nan 0.000 0.444 93 K N 0.947 121.376 120.400 0.047 0.000 2.574 93 K HA -0.100 4.220 4.320 -0.000 0.000 0.193 93 K C 0.937 177.591 176.600 0.090 0.000 1.035 93 K CA 0.949 57.272 56.287 0.061 0.000 0.982 93 K CB 0.118 32.646 32.500 0.048 0.000 0.795 93 K HN 0.246 nan 8.250 nan 0.000 0.491 94 Q N -0.194 119.674 119.800 0.113 0.000 2.159 94 Q HA 0.171 4.511 4.340 -0.000 0.000 0.217 94 Q C 0.412 176.546 176.000 0.223 0.000 0.818 94 Q CA 0.420 56.316 55.803 0.154 0.000 1.008 94 Q CB 1.170 30.000 28.738 0.155 0.000 1.148 94 Q HN 0.542 nan 8.270 nan 0.000 0.491 95 G N 0.637 109.562 108.800 0.207 0.000 2.157 95 G HA2 -0.232 3.728 3.960 -0.000 0.000 0.248 95 G HA3 -0.232 3.728 3.960 -0.000 0.000 0.248 95 G C 0.462 175.569 174.900 0.345 0.000 0.979 95 G CA -0.088 45.182 45.100 0.284 0.000 0.650 95 G HN 0.527 nan 8.290 nan 0.000 0.529 96 G N -1.017 107.889 108.800 0.176 0.000 2.580 96 G HA2 0.608 4.568 3.960 -0.000 0.000 0.278 96 G HA3 0.608 4.568 3.960 -0.000 0.000 0.278 96 G C 1.172 175.792 174.900 -0.467 0.000 1.212 96 G CA -0.261 44.780 45.100 -0.099 0.000 0.939 96 G HN 0.396 nan 8.290 nan 0.000 0.513 97 L N 0.596 121.326 121.223 -0.822 0.000 2.102 97 L HA 0.286 4.626 4.340 -0.000 0.000 0.202 97 L C 1.783 178.461 176.870 -0.320 0.000 1.076 97 L CA 1.091 55.537 54.840 -0.657 0.000 0.761 97 L CB -0.980 40.611 42.059 -0.780 0.000 0.921 97 L HN 0.964 nan 8.230 nan 0.000 0.444 98 G N -0.547 108.116 108.800 -0.229 0.000 2.627 98 G HA2 -0.166 3.793 3.960 -0.000 0.000 0.214 98 G HA3 -0.166 3.793 3.960 -0.000 0.000 0.214 98 G C -2.774 172.064 174.900 -0.103 0.000 1.331 98 G CA -0.985 44.043 45.100 -0.119 0.000 0.891 98 G HN 0.036 nan 8.290 nan 0.000 0.539 99 P HA 0.419 nan 4.420 nan 0.000 0.268 99 P C 0.092 177.356 177.300 -0.061 0.000 1.205 99 P CA 0.172 63.243 63.100 -0.049 0.000 0.771 99 P CB 0.497 32.179 31.700 -0.030 0.000 0.858 100 M N 2.843 122.411 119.600 -0.053 0.000 2.578 100 M HA 0.266 4.746 4.480 -0.000 0.000 0.321 100 M C 0.771 177.057 176.300 -0.023 0.000 1.182 100 M CA -0.260 55.009 55.300 -0.052 0.000 0.965 100 M CB 1.728 34.287 32.600 -0.067 0.000 1.694 100 M HN 0.253 nan 8.290 nan 0.000 0.461 101 N N 0.867 119.561 118.700 -0.010 0.000 2.184 101 N HA 0.245 4.984 4.740 -0.000 0.000 0.206 101 N C -0.644 174.873 175.510 0.010 0.000 1.151 101 N CA 0.230 53.286 53.050 0.010 0.000 0.878 101 N CB 1.387 39.890 38.487 0.027 0.000 1.014 101 N HN 0.408 nan 8.380 nan 0.000 0.512 102 I N 1.584 122.150 120.570 -0.006 0.000 2.740 102 I HA 0.373 4.543 4.170 -0.000 0.000 0.303 102 I C -2.267 173.822 176.117 -0.047 0.000 1.044 102 I CA -2.502 58.785 61.300 -0.021 0.000 1.064 102 I CB 2.778 40.776 38.000 -0.004 0.000 1.249 102 I HN -0.164 nan 8.210 nan 0.000 0.433 103 P HA 0.291 nan 4.420 nan 0.000 0.286 103 P C -1.284 175.936 177.300 -0.132 0.000 1.261 103 P CA -0.453 62.605 63.100 -0.069 0.000 0.821 103 P CB 1.302 32.974 31.700 -0.047 0.000 1.013 104 L N 3.667 124.803 121.223 -0.144 0.000 2.337 104 L HA 0.210 4.550 4.340 -0.000 0.000 0.269 104 L C 0.583 177.331 176.870 -0.204 0.000 1.018 104 L CA -0.759 53.918 54.840 -0.272 0.000 0.876 104 L CB 0.708 42.503 42.059 -0.441 0.000 1.236 104 L HN 0.224 nan 8.230 nan 0.000 0.436 105 V N 0.587 120.403 119.914 -0.164 0.000 3.185 105 V HA 0.666 4.786 4.120 -0.000 0.000 0.305 105 V C 0.418 176.547 176.094 0.058 0.000 1.090 105 V CA -0.358 61.893 62.300 -0.083 0.000 1.107 105 V CB 1.497 33.199 31.823 -0.202 0.000 1.061 105 V HN 0.757 nan 8.190 nan 0.000 0.480 106 S N 0.918 116.655 115.700 0.062 0.000 2.605 106 S HA 0.435 4.905 4.470 -0.000 0.000 0.308 106 S C -0.915 173.665 174.600 -0.034 0.000 1.113 106 S CA -0.488 57.766 58.200 0.090 0.000 1.049 106 S CB 0.963 64.191 63.200 0.048 0.000 1.001 106 S HN 1.114 nan 8.310 nan 0.000 0.480 107 D N 5.427 125.803 120.400 -0.039 0.000 2.483 107 D HA 0.404 5.044 4.640 -0.000 0.000 0.281 107 D C -1.275 175.007 176.300 -0.031 0.000 1.174 107 D CA -2.092 51.887 54.000 -0.035 0.000 0.938 107 D CB 1.239 42.037 40.800 -0.004 0.000 1.002 107 D HN 0.314 nan 8.370 nan 0.000 0.501 108 P HA -0.066 nan 4.420 nan 0.000 0.225 108 P C 0.535 177.821 177.300 -0.025 0.000 1.156 108 P CA 0.530 63.608 63.100 -0.036 0.000 0.787 108 P CB 0.407 32.089 31.700 -0.031 0.000 0.802 109 K N -0.331 120.060 120.400 -0.014 0.000 2.444 109 K HA 0.137 4.457 4.320 -0.000 0.000 0.193 109 K C 0.647 177.243 176.600 -0.007 0.000 1.024 109 K CA -0.093 56.190 56.287 -0.007 0.000 1.077 109 K CB -0.174 32.328 32.500 0.002 0.000 0.833 109 K HN -0.163 nan 8.250 nan 0.000 0.517 110 R N -0.379 120.115 120.500 -0.010 0.000 3.863 110 R HA -0.196 4.144 4.340 -0.000 0.000 0.313 110 R C 1.085 177.389 176.300 0.006 0.000 1.202 110 R CA 1.182 57.275 56.100 -0.012 0.000 0.852 110 R CB -2.835 27.445 30.300 -0.032 0.000 1.292 110 R HN 0.554 nan 8.270 nan 0.000 0.519 111 T N -3.324 111.246 114.554 0.027 0.000 2.978 111 T HA 0.121 4.471 4.350 -0.000 0.000 0.262 111 T C 1.684 176.439 174.700 0.092 0.000 1.063 111 T CA 0.933 63.062 62.100 0.048 0.000 1.140 111 T CB 0.067 68.965 68.868 0.050 0.000 0.886 111 T HN 0.299 nan 8.240 nan 0.000 0.470 112 I N 1.884 122.524 120.570 0.116 0.000 2.233 112 I HA -0.019 4.151 4.170 -0.000 0.000 0.243 112 I C 3.228 179.485 176.117 0.233 0.000 1.093 112 I CA 1.102 62.529 61.300 0.212 0.000 1.380 112 I CB -0.620 37.455 38.000 0.125 0.000 1.067 112 I HN 0.319 nan 8.210 nan 0.000 0.413 113 A N 0.158 123.028 122.820 0.083 0.000 1.948 113 A HA -0.317 4.003 4.320 -0.000 0.000 0.220 113 A C 2.210 179.727 177.584 -0.112 0.000 1.177 113 A CA 2.075 53.956 52.037 -0.260 0.000 0.636 113 A CB -0.674 18.176 19.000 -0.250 0.000 0.815 113 A HN 0.441 nan 8.150 nan 0.000 0.449 114 Q N -0.058 119.735 119.800 -0.010 0.000 2.002 114 Q HA -0.203 4.137 4.340 -0.000 0.000 0.204 114 Q C 1.457 177.470 176.000 0.022 0.000 0.988 114 Q CA 2.122 57.927 55.803 0.004 0.000 0.843 114 Q CB -0.294 28.455 28.738 0.017 0.000 0.908 114 Q HN 0.575 nan 8.270 nan 0.000 0.420 115 D N -1.156 119.293 120.400 0.082 0.000 2.265 115 D HA -0.159 4.480 4.640 -0.000 0.000 0.208 115 D C 0.315 176.548 176.300 -0.112 0.000 0.977 115 D CA 1.007 55.032 54.000 0.041 0.000 0.871 115 D CB 0.027 40.919 40.800 0.153 0.000 0.925 115 D HN 0.374 nan 8.370 nan 0.000 0.485 116 Y N -0.455 119.757 120.300 -0.147 0.000 2.658 116 Y HA 0.340 4.889 4.550 -0.000 0.000 0.276 116 Y C 1.483 177.319 175.900 -0.108 0.000 1.167 116 Y CA -0.508 57.429 58.100 -0.272 0.000 1.230 116 Y CB 0.342 38.458 38.460 -0.573 0.000 1.144 116 Y HN -0.125 nan 8.280 nan 0.000 0.529 117 G N 1.269 110.074 108.800 0.009 0.000 2.451 117 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.296 117 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.296 117 G C 0.651 175.600 174.900 0.083 0.000 0.922 117 G CA 1.180 46.304 45.100 0.039 0.000 1.074 117 G HN 0.627 nan 8.290 nan 0.000 0.509 118 V N -2.765 117.150 119.914 0.002 0.000 3.346 118 V HA 0.600 4.720 4.120 -0.000 0.000 0.309 118 V C 0.582 176.681 176.094 0.009 0.000 1.457 118 V CA -0.016 62.304 62.300 0.034 0.000 1.069 118 V CB 0.480 32.188 31.823 -0.192 0.000 0.944 118 V HN 0.572 nan 8.190 nan 0.000 0.449 119 L N 1.999 123.197 121.223 -0.041 0.000 2.281 119 L HA 0.472 4.812 4.340 -0.000 0.000 0.285 119 L C 0.413 177.229 176.870 -0.089 0.000 1.074 119 L CA -0.166 54.607 54.840 -0.112 0.000 0.817 119 L CB 0.906 42.907 42.059 -0.096 0.000 1.168 119 L HN 0.316 nan 8.230 nan 0.000 0.434 120 K N 5.056 125.242 120.400 -0.357 0.000 2.187 120 K HA 0.288 4.608 4.320 -0.000 0.000 0.242 120 K C 1.219 177.712 176.600 -0.179 0.000 1.179 120 K CA 0.460 56.511 56.287 -0.394 0.000 1.097 120 K CB 0.296 32.211 32.500 -0.976 0.000 1.634 120 K HN 0.924 nan 8.250 nan 0.000 0.335 121 A N 3.292 126.072 122.820 -0.066 0.000 1.969 121 A HA -0.253 4.067 4.320 -0.000 0.000 0.223 121 A C 1.357 178.912 177.584 -0.049 0.000 1.218 121 A CA 2.306 54.316 52.037 -0.045 0.000 0.667 121 A CB -0.485 18.510 19.000 -0.009 0.000 0.826 121 A HN 0.933 nan 8.150 nan 0.000 0.472 122 D N -1.213 119.163 120.400 -0.039 0.000 2.348 122 D HA -0.037 4.602 4.640 -0.000 0.000 0.248 122 D C 0.668 176.936 176.300 -0.054 0.000 1.142 122 D CA 0.977 54.958 54.000 -0.033 0.000 0.904 122 D CB -0.167 40.628 40.800 -0.009 0.000 0.901 122 D HN 0.728 nan 8.370 nan 0.000 0.523 123 E N -1.312 118.837 120.200 -0.085 0.000 2.614 123 E HA 0.153 4.503 4.350 -0.000 0.000 0.192 123 E C 0.766 177.303 176.600 -0.105 0.000 0.930 123 E CA 0.128 56.471 56.400 -0.095 0.000 1.346 123 E CB 0.845 30.473 29.700 -0.121 0.000 1.252 123 E HN 0.243 nan 8.360 nan 0.000 0.647 124 G N 2.200 110.937 108.800 -0.104 0.000 2.321 124 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.287 124 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.287 124 G C -0.103 174.721 174.900 -0.126 0.000 1.018 124 G CA 0.873 45.914 45.100 -0.098 0.000 0.855 124 G HN 0.144 nan 8.290 nan 0.000 0.507 125 I N 0.193 120.656 120.570 -0.178 0.000 2.828 125 I HA 0.613 4.783 4.170 -0.000 0.000 0.302 125 I C 0.629 176.567 176.117 -0.297 0.000 1.101 125 I CA -0.653 60.522 61.300 -0.209 0.000 1.031 125 I CB 2.136 40.015 38.000 -0.203 0.000 1.231 125 I HN 0.326 nan 8.210 nan 0.000 0.427 126 S N 3.726 119.275 115.700 -0.251 0.000 2.672 126 S HA 0.661 5.131 4.470 -0.000 0.000 0.276 126 S C -0.162 174.286 174.600 -0.253 0.000 1.207 126 S CA -0.447 57.593 58.200 -0.266 0.000 1.002 126 S CB 0.751 63.831 63.200 -0.201 0.000 0.998 126 S HN 0.227 nan 8.310 nan 0.000 0.542 127 F N 0.426 120.339 119.950 -0.062 0.000 2.291 127 F HA 0.483 5.010 4.527 -0.001 0.000 0.305 127 F C 1.726 177.559 175.800 0.055 0.000 1.171 127 F CA -1.050 56.949 58.000 -0.001 0.000 1.090 127 F CB 0.501 39.494 39.000 -0.012 0.000 1.436 127 F HN 0.523 nan 8.300 nan 0.000 0.509 128 R N 0.357 121.064 120.500 0.345 0.000 4.792 128 R HA 0.256 4.596 4.340 -0.000 0.000 0.205 128 R C -0.208 176.209 176.300 0.195 0.000 1.875 128 R CA -0.275 55.987 56.100 0.269 0.000 1.588 128 R CB -0.895 29.546 30.300 0.235 0.000 1.401 128 R HN 0.703 nan 8.270 nan 0.000 0.834 129 G N 1.067 109.976 108.800 0.181 0.000 2.395 129 G HA2 0.299 4.258 3.960 -0.000 0.000 0.283 129 G HA3 0.299 4.258 3.960 -0.000 0.000 0.283 129 G C -1.037 173.865 174.900 0.004 0.000 1.178 129 G CA -0.458 44.645 45.100 0.004 0.000 0.837 129 G HN 0.191 nan 8.290 nan 0.000 0.518 130 L N 1.299 122.361 121.223 -0.268 0.000 2.319 130 L HA 0.873 5.213 4.340 -0.000 0.000 0.267 130 L C -1.594 174.995 176.870 -0.469 0.000 1.011 130 L CA -0.944 53.833 54.840 -0.104 0.000 0.818 130 L CB 1.848 43.925 42.059 0.031 0.000 1.316 130 L HN 0.474 nan 8.230 nan 0.000 0.432 131 F N 4.060 124.146 119.950 0.227 0.000 2.605 131 F HA 0.447 4.974 4.527 -0.000 0.000 0.320 131 F C -0.193 175.757 175.800 0.250 0.000 1.159 131 F CA -0.482 57.677 58.000 0.265 0.000 0.999 131 F CB 1.826 41.065 39.000 0.399 0.000 1.258 131 F HN 0.312 nan 8.300 nan 0.000 0.464 132 I N 6.221 127.006 120.570 0.359 0.000 2.382 132 I HA 0.599 4.768 4.170 -0.000 0.000 0.286 132 I C -1.448 174.777 176.117 0.180 0.000 1.002 132 I CA -0.667 60.805 61.300 0.286 0.000 1.135 132 I CB 0.904 39.080 38.000 0.293 0.000 1.288 132 I HN 0.594 nan 8.210 nan 0.000 0.448 133 I N 6.885 127.534 120.570 0.133 0.000 2.603 133 I HA 0.556 4.726 4.170 -0.000 0.000 0.300 133 I C -1.189 174.736 176.117 -0.321 0.000 1.017 133 I CA -0.393 60.886 61.300 -0.036 0.000 1.098 133 I CB 1.896 39.928 38.000 0.053 0.000 1.279 133 I HN 0.704 nan 8.210 nan 0.000 0.437 134 D N 3.542 123.589 120.400 -0.588 0.000 2.432 134 D HA 0.162 4.801 4.640 -0.000 0.000 0.258 134 D C 0.597 176.546 176.300 -0.584 0.000 1.146 134 D CA -0.170 53.096 54.000 -1.224 0.000 1.015 134 D CB 0.556 40.698 40.800 -1.097 0.000 1.107 134 D HN 0.658 nan 8.370 nan 0.000 0.529 135 D N -0.784 119.332 120.400 -0.474 0.000 2.322 135 D HA -0.244 4.396 4.640 -0.000 0.000 0.210 135 D C 1.103 177.346 176.300 -0.094 0.000 0.983 135 D CA 1.195 55.119 54.000 -0.127 0.000 0.902 135 D CB -0.113 40.702 40.800 0.024 0.000 0.905 135 D HN 0.220 nan 8.370 nan 0.000 0.483 136 K N -1.313 119.012 120.400 -0.125 0.000 2.374 136 K HA 0.319 4.639 4.320 -0.000 0.000 0.196 136 K C 1.443 177.994 176.600 -0.082 0.000 1.023 136 K CA 0.545 56.785 56.287 -0.079 0.000 1.103 136 K CB 0.681 33.143 32.500 -0.063 0.000 0.848 136 K HN 0.268 nan 8.250 nan 0.000 0.528 137 G N 1.134 109.870 108.800 -0.106 0.000 2.194 137 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.236 137 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.236 137 G C 0.229 175.090 174.900 -0.065 0.000 0.987 137 G CA 0.189 45.242 45.100 -0.078 0.000 0.635 137 G HN 0.325 nan 8.290 nan 0.000 0.520 138 I N -0.109 120.410 120.570 -0.083 0.000 2.529 138 I HA 0.693 4.863 4.170 -0.000 0.000 0.284 138 I C 0.711 176.788 176.117 -0.065 0.000 1.082 138 I CA -1.107 60.160 61.300 -0.055 0.000 1.406 138 I CB 0.968 38.936 38.000 -0.054 0.000 1.405 138 I HN 0.028 nan 8.210 nan 0.000 0.548 139 L N 7.058 128.275 121.223 -0.010 0.000 2.410 139 L HA 0.275 4.614 4.340 -0.000 0.000 0.273 139 L C 0.797 177.639 176.870 -0.046 0.000 1.152 139 L CA 0.539 55.389 54.840 0.018 0.000 0.855 139 L CB 0.295 42.396 42.059 0.070 0.000 1.129 139 L HN 0.615 nan 8.230 nan 0.000 0.463 140 R N 2.799 123.221 120.500 -0.130 0.000 2.446 140 R HA 0.327 4.667 4.340 -0.000 0.000 0.254 140 R C -0.469 175.652 176.300 -0.298 0.000 0.918 140 R CA 0.061 55.940 56.100 -0.369 0.000 1.069 140 R CB 0.290 30.077 30.300 -0.856 0.000 1.194 140 R HN 0.687 nan 8.270 nan 0.000 0.534 141 Q N 1.147 120.929 119.800 -0.029 0.000 2.507 141 Q HA 0.165 4.505 4.340 -0.000 0.000 0.242 141 Q C -1.834 174.258 176.000 0.153 0.000 0.911 141 Q CA -0.230 55.634 55.803 0.101 0.000 1.019 141 Q CB 1.809 30.653 28.738 0.177 0.000 1.523 141 Q HN 0.153 nan 8.270 nan 0.000 0.459 142 I N 1.944 122.583 120.570 0.114 0.000 2.404 142 I HA 0.673 4.843 4.170 -0.000 0.000 0.293 142 I C -1.337 174.717 176.117 -0.105 0.000 0.992 142 I CA 0.014 61.298 61.300 -0.026 0.000 1.149 142 I CB 1.833 39.908 38.000 0.126 0.000 1.315 142 I HN 0.463 nan 8.210 nan 0.000 0.446 143 T N 8.599 123.004 114.554 -0.248 0.000 2.840 143 T HA 0.635 4.985 4.350 -0.000 0.000 0.287 143 T C -0.223 174.369 174.700 -0.180 0.000 0.991 143 T CA -0.294 61.725 62.100 -0.135 0.000 0.964 143 T CB 1.210 70.054 68.868 -0.041 0.000 0.954 143 T HN 0.499 nan 8.240 nan 0.000 0.438 144 I N 3.307 123.810 120.570 -0.112 0.000 2.533 144 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 144 I C -0.653 175.433 176.117 -0.053 0.000 1.056 144 I CA -1.003 60.243 61.300 -0.088 0.000 1.057 144 I CB 2.232 40.162 38.000 -0.117 0.000 1.240 144 I HN 0.402 nan 8.210 nan 0.000 0.423 145 N N 3.098 121.798 118.700 0.001 0.000 2.384 145 N HA 0.331 5.071 4.740 -0.000 0.000 0.301 145 N C -0.917 174.615 175.510 0.037 0.000 1.133 145 N CA -0.559 52.504 53.050 0.021 0.000 0.853 145 N CB 1.365 39.893 38.487 0.069 0.000 1.241 145 N HN 0.521 nan 8.380 nan 0.000 0.502 146 D N 0.113 120.530 120.400 0.027 0.000 2.358 146 D HA 0.154 4.794 4.640 -0.000 0.000 0.244 146 D C 1.408 177.808 176.300 0.167 0.000 1.163 146 D CA -0.174 53.871 54.000 0.074 0.000 0.945 146 D CB 0.788 41.611 40.800 0.039 0.000 1.152 146 D HN 0.375 nan 8.370 nan 0.000 0.451 147 L N 1.969 123.335 121.223 0.239 0.000 2.051 147 L HA -0.164 4.176 4.340 -0.000 0.000 0.214 147 L C -0.572 176.397 176.870 0.164 0.000 1.076 147 L CA 1.295 56.259 54.840 0.208 0.000 0.758 147 L CB -1.685 40.487 42.059 0.189 0.000 0.890 147 L HN 0.484 nan 8.230 nan 0.000 0.433 148 P HA -0.080 nan 4.420 nan 0.000 0.218 148 P C 0.120 177.481 177.300 0.102 0.000 1.149 148 P CA 0.951 64.117 63.100 0.111 0.000 0.817 148 P CB 0.104 31.854 31.700 0.083 0.000 0.785 149 V N 0.126 120.096 119.914 0.095 0.000 2.347 149 V HA 0.502 4.621 4.120 -0.000 0.000 0.280 149 V C 1.007 177.153 176.094 0.088 0.000 1.021 149 V CA -0.926 61.421 62.300 0.079 0.000 0.847 149 V CB 0.698 32.554 31.823 0.056 0.000 0.990 149 V HN 0.023 nan 8.190 nan 0.000 0.444 150 G N 4.446 113.297 108.800 0.084 0.000 2.664 150 G HA2 0.332 4.292 3.960 -0.000 0.000 0.242 150 G HA3 0.332 4.292 3.960 -0.000 0.000 0.242 150 G C 0.078 175.012 174.900 0.057 0.000 1.225 150 G CA -0.343 44.807 45.100 0.083 0.000 0.849 150 G HN 0.672 nan 8.290 nan 0.000 0.581 151 R N -0.825 119.709 120.500 0.057 0.000 2.517 151 R HA 0.535 4.874 4.340 -0.000 0.000 0.250 151 R C 0.136 176.423 176.300 -0.022 0.000 1.213 151 R CA -0.370 55.753 56.100 0.038 0.000 1.146 151 R CB 0.936 31.286 30.300 0.084 0.000 1.279 151 R HN 0.498 nan 8.270 nan 0.000 0.597 152 S N -0.393 115.293 115.700 -0.024 0.000 2.552 152 S HA 0.180 4.649 4.470 -0.000 0.000 0.314 152 S C 0.842 175.387 174.600 -0.092 0.000 1.099 152 S CA -0.851 57.308 58.200 -0.068 0.000 1.070 152 S CB 1.493 64.674 63.200 -0.030 0.000 0.998 152 S HN 0.365 nan 8.310 nan 0.000 0.474 153 V N 4.363 124.144 119.914 -0.222 0.000 2.358 153 V HA -0.093 4.026 4.120 -0.000 0.000 0.246 153 V C 2.100 178.172 176.094 -0.036 0.000 1.047 153 V CA 1.902 64.067 62.300 -0.226 0.000 1.035 153 V CB -0.601 30.999 31.823 -0.373 0.000 0.658 153 V HN 0.792 nan 8.190 nan 0.000 0.452 154 D N -0.167 120.191 120.400 -0.071 0.000 2.104 154 D HA -0.183 4.456 4.640 -0.000 0.000 0.194 154 D C 2.266 178.559 176.300 -0.011 0.000 0.994 154 D CA 1.236 55.201 54.000 -0.058 0.000 0.830 154 D CB -0.215 40.547 40.800 -0.063 0.000 0.959 154 D HN 0.334 nan 8.370 nan 0.000 0.452 155 E N 0.594 120.802 120.200 0.014 0.000 2.118 155 E HA -0.141 4.209 4.350 -0.000 0.000 0.195 155 E C 2.244 178.910 176.600 0.110 0.000 0.992 155 E CA 0.381 56.812 56.400 0.051 0.000 0.804 155 E CB -0.085 29.645 29.700 0.050 0.000 0.741 155 E HN 0.263 nan 8.360 nan 0.000 0.458 156 I N 0.793 121.460 120.570 0.161 0.000 2.179 156 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 156 I C 2.439 178.713 176.117 0.262 0.000 1.088 156 I CA 0.657 62.123 61.300 0.276 0.000 1.357 156 I CB -1.396 36.862 38.000 0.430 0.000 1.051 156 I HN 0.148 nan 8.210 nan 0.000 0.409 157 L N 0.840 122.150 121.223 0.145 0.000 2.013 157 L HA -0.222 4.118 4.340 -0.000 0.000 0.212 157 L C 2.770 179.657 176.870 0.028 0.000 1.073 157 L CA 1.740 56.545 54.840 -0.058 0.000 0.753 157 L CB -1.385 40.520 42.059 -0.258 0.000 0.890 157 L HN 0.341 nan 8.230 nan 0.000 0.432 158 R N -0.293 120.235 120.500 0.046 0.000 2.094 158 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 158 R C 2.458 178.855 176.300 0.162 0.000 1.137 158 R CA 1.748 57.903 56.100 0.092 0.000 0.943 158 R CB -0.340 30.002 30.300 0.071 0.000 0.850 158 R HN 0.312 nan 8.270 nan 0.000 0.433 159 L N 0.264 121.587 121.223 0.166 0.000 2.042 159 L HA -0.212 4.128 4.340 -0.000 0.000 0.210 159 L C 2.510 179.551 176.870 0.286 0.000 1.076 159 L CA 1.258 56.225 54.840 0.211 0.000 0.749 159 L CB -0.448 41.791 42.059 0.301 0.000 0.893 159 L HN 0.118 nan 8.230 nan 0.000 0.432 160 V N -0.751 119.312 119.914 0.249 0.000 2.261 160 V HA -0.318 3.802 4.120 -0.000 0.000 0.246 160 V C 2.431 178.540 176.094 0.026 0.000 1.047 160 V CA 1.786 64.178 62.300 0.152 0.000 1.015 160 V CB -0.699 31.207 31.823 0.138 0.000 0.642 160 V HN 0.446 nan 8.190 nan 0.000 0.446 161 Q N -0.104 119.740 119.800 0.072 0.000 2.112 161 Q HA -0.222 4.118 4.340 -0.000 0.000 0.206 161 Q C 2.382 178.437 176.000 0.091 0.000 0.987 161 Q CA 2.043 57.918 55.803 0.119 0.000 0.858 161 Q CB -0.513 28.356 28.738 0.219 0.000 0.905 161 Q HN 0.694 nan 8.270 nan 0.000 0.420 162 A N 0.641 123.471 122.820 0.016 0.000 1.837 162 A HA -0.226 4.094 4.320 -0.000 0.000 0.216 162 A C 1.782 179.159 177.584 -0.345 0.000 1.210 162 A CA 1.710 53.469 52.037 -0.464 0.000 0.632 162 A CB -1.217 17.515 19.000 -0.448 0.000 0.843 162 A HN 0.371 nan 8.150 nan 0.000 0.448 163 F N 0.107 120.009 119.950 -0.080 0.000 2.147 163 F HA -0.278 4.249 4.527 -0.000 0.000 0.301 163 F C 2.741 178.543 175.800 0.003 0.000 1.084 163 F CA 2.046 60.051 58.000 0.009 0.000 1.268 163 F CB -0.687 38.406 39.000 0.154 0.000 1.009 163 F HN 0.358 nan 8.300 nan 0.000 0.486 164 Q N -1.029 118.811 119.800 0.066 0.000 2.050 164 Q HA -0.214 4.126 4.340 -0.000 0.000 0.202 164 Q C 2.225 178.241 176.000 0.026 0.000 0.980 164 Q CA 1.825 57.631 55.803 0.005 0.000 0.840 164 Q CB -0.497 28.174 28.738 -0.112 0.000 0.898 164 Q HN 0.456 nan 8.270 nan 0.000 0.424 165 F N 1.094 120.942 119.950 -0.171 0.000 2.065 165 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 165 F C 2.531 178.202 175.800 -0.215 0.000 1.112 165 F CA 2.088 59.915 58.000 -0.288 0.000 1.212 165 F CB -0.705 37.987 39.000 -0.513 0.000 0.975 165 F HN 0.143 nan 8.300 nan 0.000 0.476 166 T N -2.374 112.140 114.554 -0.066 0.000 2.867 166 T HA -0.172 4.178 4.350 -0.000 0.000 0.268 166 T C 1.600 176.279 174.700 -0.035 0.000 1.057 166 T CA 1.615 63.675 62.100 -0.067 0.000 1.136 166 T CB -0.705 68.151 68.868 -0.020 0.000 0.874 166 T HN 0.257 nan 8.240 nan 0.000 0.466 167 D N 1.064 121.489 120.400 0.042 0.000 2.219 167 D HA 0.013 4.653 4.640 -0.000 0.000 0.205 167 D C 2.137 178.457 176.300 0.033 0.000 0.970 167 D CA 0.875 54.924 54.000 0.082 0.000 0.851 167 D CB 0.015 40.920 40.800 0.176 0.000 0.943 167 D HN 0.448 nan 8.370 nan 0.000 0.488 168 K N -0.860 119.543 120.400 0.004 0.000 2.367 168 K HA 0.088 4.408 4.320 -0.000 0.000 0.195 168 K C 1.093 177.663 176.600 -0.050 0.000 1.060 168 K CA 0.322 56.615 56.287 0.011 0.000 1.022 168 K CB 0.393 32.934 32.500 0.068 0.000 0.894 168 K HN 0.225 nan 8.250 nan 0.000 0.540 169 H N -0.182 118.661 119.070 -0.377 0.000 2.557 169 H HA 0.152 4.708 4.556 -0.000 0.000 0.281 169 H C 1.079 176.261 175.328 -0.244 0.000 0.990 169 H CA 0.910 56.708 56.048 -0.418 0.000 1.278 169 H CB 0.622 29.843 29.762 -0.901 0.000 1.451 169 H HN 0.394 nan 8.280 nan 0.000 0.516 170 G N 0.363 109.119 108.800 -0.073 0.000 2.136 170 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.242 170 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.242 170 G C -0.020 174.873 174.900 -0.011 0.000 0.989 170 G CA 0.270 45.349 45.100 -0.036 0.000 0.682 170 G HN 0.434 nan 8.290 nan 0.000 0.522 171 E N -1.109 119.095 120.200 0.006 0.000 2.339 171 E HA 0.685 5.034 4.350 -0.000 0.000 0.262 171 E C 0.202 176.826 176.600 0.039 0.000 0.934 171 E CA -0.572 55.864 56.400 0.061 0.000 0.802 171 E CB 2.661 32.479 29.700 0.196 0.000 1.275 171 E HN 0.683 nan 8.360 nan 0.000 0.427 172 V N -2.197 117.694 119.914 -0.038 0.000 2.881 172 V HA 0.548 4.668 4.120 -0.000 0.000 0.316 172 V C -0.523 175.419 176.094 -0.253 0.000 1.070 172 V CA -0.830 61.393 62.300 -0.128 0.000 0.976 172 V CB 1.489 33.236 31.823 -0.127 0.000 1.038 172 V HN 0.738 nan 8.190 nan 0.000 0.446 173 C N 4.101 123.181 119.300 -0.366 0.000 2.255 173 C HA 0.650 5.110 4.460 -0.000 0.000 0.326 173 C C -1.725 173.128 174.990 -0.228 0.000 1.258 173 C CA -0.551 58.171 59.018 -0.494 0.000 1.676 173 C CB 0.021 27.234 27.740 -0.879 0.000 2.314 173 C HN 0.866 nan 8.230 nan 0.000 0.509 174 P HA 0.246 nan 4.420 nan 0.000 0.271 174 P C -0.160 177.173 177.300 0.055 0.000 1.244 174 P CA -0.016 63.068 63.100 -0.026 0.000 0.793 174 P CB 0.461 32.185 31.700 0.039 0.000 0.984 175 A N 1.087 123.943 122.820 0.060 0.000 2.555 175 A HA 0.373 4.693 4.320 -0.000 0.000 0.233 175 A C 1.606 179.237 177.584 0.079 0.000 1.060 175 A CA 0.644 52.718 52.037 0.061 0.000 0.759 175 A CB -1.421 17.614 19.000 0.058 0.000 0.995 175 A HN 0.901 nan 8.150 nan 0.000 0.506 176 G N 0.221 109.061 108.800 0.067 0.000 2.205 176 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.269 176 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.269 176 G C 0.402 175.339 174.900 0.061 0.000 0.977 176 G CA 0.848 45.978 45.100 0.050 0.000 0.652 176 G HN 1.722 nan 8.290 nan 0.000 0.539 177 W N 1.361 122.602 121.300 -0.099 0.000 2.582 177 W HA 0.376 5.036 4.660 -0.000 0.000 0.336 177 W C 0.643 177.075 176.519 -0.146 0.000 1.152 177 W CA 1.142 58.402 57.345 -0.142 0.000 1.347 177 W CB 0.404 29.743 29.460 -0.202 0.000 1.173 177 W HN 0.252 nan 8.180 nan 0.000 0.575 178 K N 4.752 124.404 120.400 -1.247 0.000 2.522 178 K HA 0.332 4.652 4.320 -0.000 0.000 0.275 178 K C -2.616 172.755 176.600 -2.049 0.000 1.006 178 K CA -2.099 53.444 56.287 -1.240 0.000 0.890 178 K CB 1.750 33.902 32.500 -0.580 0.000 1.475 178 K HN 0.048 nan 8.250 nan 0.000 0.441 179 P HA -0.000 nan 4.420 nan 0.000 0.263 179 P C 0.353 177.305 177.300 -0.580 0.000 1.195 179 P CA 1.081 63.704 63.100 -0.795 0.000 0.762 179 P CB 0.500 32.009 31.700 -0.320 0.000 0.799 180 G N 1.893 110.431 108.800 -0.437 0.000 2.376 180 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.208 180 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.208 180 G C 0.459 175.194 174.900 -0.274 0.000 1.032 180 G CA -0.084 44.853 45.100 -0.272 0.000 0.641 180 G HN 0.548 nan 8.290 nan 0.000 0.503 181 S N 1.597 117.004 115.700 -0.488 0.000 2.572 181 S HA 0.413 4.883 4.470 -0.000 0.000 0.267 181 S C 0.042 174.591 174.600 -0.085 0.000 1.361 181 S CA 0.299 58.294 58.200 -0.342 0.000 1.009 181 S CB 0.590 63.452 63.200 -0.564 0.000 0.888 181 S HN 0.483 nan 8.310 nan 0.000 0.553 182 D N 0.981 121.406 120.400 0.042 0.000 2.339 182 D HA 0.449 5.088 4.640 -0.000 0.000 0.245 182 D C 0.515 176.939 176.300 0.205 0.000 1.115 182 D CA 0.052 54.141 54.000 0.147 0.000 0.917 182 D CB 0.669 41.584 40.800 0.192 0.000 1.192 182 D HN 0.580 nan 8.370 nan 0.000 0.428 183 T N -1.708 112.928 114.554 0.137 0.000 2.926 183 T HA 0.670 5.020 4.350 -0.000 0.000 0.289 183 T C -0.713 173.921 174.700 -0.110 0.000 1.054 183 T CA -0.997 61.096 62.100 -0.013 0.000 1.015 183 T CB 1.179 70.056 68.868 0.015 0.000 1.167 183 T HN 0.279 nan 8.240 nan 0.000 0.526 184 I N 0.024 120.410 120.570 -0.308 0.000 2.447 184 I HA 0.457 4.627 4.170 -0.000 0.000 0.287 184 I C -0.483 175.526 176.117 -0.181 0.000 1.023 184 I CA -1.092 59.972 61.300 -0.393 0.000 1.083 184 I CB 1.621 39.025 38.000 -0.994 0.000 1.245 184 I HN 0.652 nan 8.210 nan 0.000 0.434 185 K N 9.221 129.574 120.400 -0.080 0.000 2.361 185 K HA 0.173 4.492 4.320 -0.000 0.000 0.283 185 K C -1.915 174.662 176.600 -0.037 0.000 1.078 185 K CA -1.136 55.134 56.287 -0.027 0.000 1.041 185 K CB 0.242 32.746 32.500 0.008 0.000 0.932 185 K HN 0.487 nan 8.250 nan 0.000 0.462 186 P HA -0.118 nan 4.420 nan 0.000 0.290 186 P C -0.699 176.610 177.300 0.015 0.000 1.584 186 P CA 0.533 63.625 63.100 -0.013 0.000 0.813 186 P CB -0.032 31.660 31.700 -0.013 0.000 1.775 187 D N -0.461 119.954 120.400 0.025 0.000 2.342 187 D HA 0.073 4.713 4.640 -0.000 0.000 0.243 187 D C 1.299 177.637 176.300 0.063 0.000 1.019 187 D CA -0.795 53.228 54.000 0.038 0.000 0.864 187 D CB 2.674 43.493 40.800 0.032 0.000 1.315 187 D HN -0.265 nan 8.370 nan 0.000 0.468 188 V N 3.623 123.575 119.914 0.064 0.000 2.252 188 V HA -0.274 3.846 4.120 -0.000 0.000 0.249 188 V C 2.027 178.178 176.094 0.096 0.000 1.056 188 V CA 1.808 64.156 62.300 0.080 0.000 1.022 188 V CB -0.507 31.351 31.823 0.058 0.000 0.641 188 V HN 0.609 nan 8.190 nan 0.000 0.445 189 N N 0.201 118.945 118.700 0.074 0.000 2.182 189 N HA -0.072 4.668 4.740 -0.000 0.000 0.186 189 N C 1.726 177.285 175.510 0.082 0.000 1.036 189 N CA 0.964 54.059 53.050 0.075 0.000 0.850 189 N CB -0.377 38.142 38.487 0.053 0.000 1.010 189 N HN 0.451 nan 8.380 nan 0.000 0.432 190 K N 1.280 121.717 120.400 0.062 0.000 2.589 190 K HA -0.024 4.296 4.320 -0.000 0.000 0.195 190 K C 1.707 178.342 176.600 0.057 0.000 1.040 190 K CA 0.770 57.089 56.287 0.054 0.000 0.950 190 K CB -0.091 32.431 32.500 0.038 0.000 0.781 190 K HN 0.242 nan 8.250 nan 0.000 0.486 191 S N -0.145 115.604 115.700 0.082 0.000 2.503 191 S HA 0.069 4.539 4.470 -0.000 0.000 0.217 191 S C 1.520 176.196 174.600 0.127 0.000 0.999 191 S CA -0.054 58.184 58.200 0.065 0.000 0.914 191 S CB 0.213 63.493 63.200 0.133 0.000 0.782 191 S HN 0.054 nan 8.310 nan 0.000 0.520 192 K N 1.908 122.427 120.400 0.198 0.000 2.211 192 K HA 0.013 4.333 4.320 -0.000 0.000 0.203 192 K C 1.673 178.360 176.600 0.146 0.000 1.050 192 K CA 1.145 57.578 56.287 0.242 0.000 0.945 192 K CB -0.413 32.191 32.500 0.173 0.000 0.732 192 K HN 0.658 nan 8.250 nan 0.000 0.451 193 E N -0.449 119.807 120.200 0.094 0.000 2.331 193 E HA -0.204 4.145 4.350 -0.000 0.000 0.199 193 E C 1.574 178.204 176.600 0.049 0.000 1.008 193 E CA 0.948 57.386 56.400 0.063 0.000 0.843 193 E CB -0.157 29.578 29.700 0.058 0.000 0.761 193 E HN 0.400 nan 8.360 nan 0.000 0.507 194 Y N -0.538 119.693 120.300 -0.114 0.000 2.314 194 Y HA -0.015 4.535 4.550 -0.000 0.000 0.294 194 Y C 1.599 177.397 175.900 -0.170 0.000 1.139 194 Y CA 0.734 58.707 58.100 -0.211 0.000 1.162 194 Y CB -0.086 38.127 38.460 -0.411 0.000 1.121 194 Y HN -0.140 nan 8.280 nan 0.000 0.529 195 F N -0.040 119.914 119.950 0.006 0.000 2.234 195 F HA -0.099 4.428 4.527 -0.000 0.000 0.299 195 F C 2.861 178.592 175.800 -0.114 0.000 1.087 195 F CA 1.500 59.447 58.000 -0.089 0.000 1.340 195 F CB -1.231 37.815 39.000 0.078 0.000 1.031 195 F HN 0.082 nan 8.300 nan 0.000 0.500 196 S N -0.158 115.608 115.700 0.110 0.000 2.440 196 S HA -0.203 4.267 4.470 -0.000 0.000 0.240 196 S C 1.944 176.536 174.600 -0.014 0.000 1.014 196 S CA 1.839 60.069 58.200 0.051 0.000 0.980 196 S CB -0.237 62.993 63.200 0.049 0.000 0.775 196 S HN 0.633 nan 8.310 nan 0.000 0.499 197 K N -1.576 118.772 120.400 -0.087 0.000 2.494 197 K HA 0.235 4.554 4.320 -0.000 0.000 0.201 197 K C 1.280 177.776 176.600 -0.172 0.000 1.338 197 K CA -0.265 55.958 56.287 -0.107 0.000 0.935 197 K CB -0.583 31.860 32.500 -0.094 0.000 1.514 197 K HN 0.039 nan 8.250 nan 0.000 0.490 198 Q N 1.307 120.892 119.800 -0.359 0.000 2.547 198 Q HA 0.138 4.478 4.340 -0.000 0.000 0.217 198 Q C -0.147 175.692 176.000 -0.269 0.000 0.978 198 Q CA 0.870 56.409 55.803 -0.440 0.000 0.962 198 Q CB 0.212 28.349 28.738 -1.001 0.000 0.990 198 Q HN 0.216 nan 8.270 nan 0.000 0.538 199 K N 0.000 120.319 120.400 -0.136 0.000 2.780 199 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 199 K CA 0.000 56.279 56.287 -0.013 0.000 0.838 199 K CB 0.000 32.552 32.500 0.087 0.000 1.064 199 K HN 0.000 nan 8.250 nan 0.000 0.543