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 1l9b_1_L DATA FIRST_RESID 1 DATA SEQUENCE ALLSFERKYR VPGGTLVGGN LFDFWVGPFY VGFFGVATFF FAALGIILIA DATA SEQUENCE WSAVLQGTWN PQLISVYPPA LEYGLGGAPL AKGGLWQIIT ICATGAFVSW DATA SEQUENCE ALREVEICRK LGIGYHIPFA FAFAILAYLT LVLFRPVMMG AWGYAFPYGI DATA SEQUENCE WTHLDWVSNT GYTYGNFHYN PAHMIAISFF FTNALALALH GALVLSAANP DATA SEQUENCE EKGKEMRTPD HEDTFFRDLV GYSIGTLGIH RLGLLLSLSA VFFSALCMII DATA SEQUENCE TGTIWFDQWV DWWQWWVKLP WWANIPGGIN G VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.540 177.584 -0.074 0.000 1.274 1 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 1 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 2 L N 0.328 121.489 121.223 -0.104 0.000 2.371 2 L HA 0.611 4.951 4.340 -0.000 0.000 0.262 2 L C -0.189 176.564 176.870 -0.195 0.000 1.006 2 L CA -1.004 53.744 54.840 -0.153 0.000 0.818 2 L CB 1.994 43.959 42.059 -0.157 0.000 1.354 2 L HN 0.197 nan 8.230 nan 0.000 0.415 3 L N 0.610 121.657 121.223 -0.294 0.000 2.464 3 L HA 0.102 4.442 4.340 -0.000 0.000 0.264 3 L C 1.562 178.166 176.870 -0.444 0.000 1.199 3 L CA -0.072 54.496 54.840 -0.453 0.000 0.818 3 L CB 1.167 42.738 42.059 -0.813 0.000 1.102 3 L HN 0.879 nan 8.230 nan 0.000 0.473 4 S N 0.398 115.862 115.700 -0.394 0.000 2.537 4 S HA -0.166 4.304 4.470 -0.000 0.000 0.240 4 S C 0.864 175.411 174.600 -0.088 0.000 0.981 4 S CA 0.877 58.961 58.200 -0.193 0.000 0.948 4 S CB -0.473 62.676 63.200 -0.086 0.000 0.759 4 S HN 0.669 nan 8.310 nan 0.000 0.531 5 F N -0.726 119.241 119.950 0.028 0.000 2.798 5 F HA 0.584 5.111 4.527 -0.000 0.000 0.328 5 F C 1.324 177.209 175.800 0.142 0.000 1.098 5 F CA -1.154 56.888 58.000 0.070 0.000 1.172 5 F CB -0.309 38.750 39.000 0.099 0.000 1.072 5 F HN 0.171 nan 8.300 nan 0.000 0.555 6 E N 1.499 121.747 120.200 0.080 0.000 2.017 6 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 6 E C 2.075 178.772 176.600 0.160 0.000 0.997 6 E CA 1.372 57.875 56.400 0.172 0.000 0.804 6 E CB -0.039 29.602 29.700 -0.098 0.000 0.757 6 E HN 0.161 nan 8.360 nan 0.000 0.448 7 R N 0.638 121.143 120.500 0.009 0.000 2.259 7 R HA -0.286 4.054 4.340 -0.000 0.000 0.247 7 R C 2.358 178.633 176.300 -0.041 0.000 1.114 7 R CA 2.574 58.649 56.100 -0.041 0.000 0.926 7 R CB -0.988 29.286 30.300 -0.044 0.000 0.937 7 R HN 0.412 nan 8.270 nan 0.000 0.434 8 K N -0.891 119.463 120.400 -0.076 0.000 2.442 8 K HA -0.169 4.151 4.320 -0.000 0.000 0.199 8 K C 1.490 177.930 176.600 -0.268 0.000 1.044 8 K CA 1.822 57.989 56.287 -0.200 0.000 0.941 8 K CB -0.238 32.078 32.500 -0.307 0.000 0.759 8 K HN 0.321 nan 8.250 nan 0.000 0.472 9 Y N 1.027 121.335 120.300 0.013 0.000 2.509 9 Y HA 0.206 4.756 4.550 -0.000 0.000 0.270 9 Y C 0.789 176.709 175.900 0.033 0.000 1.103 9 Y CA -0.228 57.891 58.100 0.031 0.000 1.278 9 Y CB 0.423 38.916 38.460 0.054 0.000 1.087 9 Y HN -0.127 nan 8.280 nan 0.000 0.542 10 R N 1.710 122.251 120.500 0.068 0.000 4.792 10 R HA 0.150 4.489 4.340 -0.000 0.000 0.205 10 R C -0.143 176.219 176.300 0.103 0.000 1.875 10 R CA -0.176 55.885 56.100 -0.065 0.000 1.588 10 R CB -0.589 29.392 30.300 -0.532 0.000 1.401 10 R HN 0.079 nan 8.270 nan 0.000 0.834 11 V N -1.848 118.181 119.914 0.192 0.000 3.262 11 V HA 0.610 4.730 4.120 -0.000 0.000 0.313 11 V C -1.987 174.259 176.094 0.253 0.000 1.070 11 V CA -2.142 60.260 62.300 0.171 0.000 1.049 11 V CB 1.128 33.015 31.823 0.107 0.000 1.157 11 V HN 0.173 nan 8.190 nan 0.000 0.454 12 P HA 0.699 nan 4.420 nan 0.000 0.285 12 P C -0.036 177.341 177.300 0.128 0.000 1.269 12 P CA 0.440 63.650 63.100 0.183 0.000 0.844 12 P CB 1.506 33.296 31.700 0.150 0.000 1.094 13 G N -0.965 107.903 108.800 0.112 0.000 2.515 13 G HA2 0.362 4.322 3.960 -0.000 0.000 0.686 13 G HA3 0.362 4.322 3.960 -0.000 0.000 0.686 13 G C 0.170 175.109 174.900 0.065 0.000 1.274 13 G CA 0.249 45.399 45.100 0.083 0.000 0.874 13 G HN 1.037 nan 8.290 nan 0.000 0.631 14 G N -1.754 107.087 108.800 0.067 0.000 2.259 14 G HA2 0.201 4.161 3.960 -0.000 0.000 0.217 14 G HA3 0.201 4.161 3.960 -0.000 0.000 0.217 14 G C 1.316 176.274 174.900 0.095 0.000 1.001 14 G CA 1.222 46.360 45.100 0.063 0.000 0.627 14 G HN 2.848 nan 8.290 nan 0.000 0.501 15 T N -0.109 114.516 114.554 0.118 0.000 2.906 15 T HA 0.527 4.877 4.350 -0.000 0.000 0.320 15 T C 1.524 176.313 174.700 0.149 0.000 1.088 15 T CA 0.491 62.690 62.100 0.166 0.000 1.120 15 T CB 1.205 70.167 68.868 0.158 0.000 1.000 15 T HN 0.458 nan 8.240 nan 0.000 0.550 16 L N 1.538 122.882 121.223 0.202 0.000 2.590 16 L HA 0.374 4.714 4.340 -0.000 0.000 0.227 16 L C -0.105 176.841 176.870 0.126 0.000 1.099 16 L CA -0.198 54.759 54.840 0.196 0.000 0.872 16 L CB 0.423 42.674 42.059 0.320 0.000 1.088 16 L HN 0.489 nan 8.230 nan 0.000 0.479 17 V N -1.325 118.624 119.914 0.057 0.000 3.048 17 V HA 0.540 4.660 4.120 -0.000 0.000 0.303 17 V C 0.591 176.610 176.094 -0.125 0.000 1.214 17 V CA -0.330 61.892 62.300 -0.130 0.000 0.984 17 V CB 1.601 33.166 31.823 -0.430 0.000 1.054 17 V HN 0.174 nan 8.190 nan 0.000 0.430 18 G N 1.990 110.681 108.800 -0.182 0.000 2.155 18 G HA2 0.049 4.009 3.960 -0.000 0.000 0.257 18 G HA3 0.049 4.009 3.960 -0.000 0.000 0.257 18 G C 1.275 176.120 174.900 -0.092 0.000 0.983 18 G CA 1.042 46.060 45.100 -0.137 0.000 0.676 18 G HN 2.475 nan 8.290 nan 0.000 0.528 19 G N 1.126 109.898 108.800 -0.048 0.000 2.672 19 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.324 19 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.324 19 G C 1.152 176.050 174.900 -0.003 0.000 1.286 19 G CA 1.345 46.432 45.100 -0.021 0.000 1.004 19 G HN 1.851 nan 8.290 nan 0.000 0.548 20 N N 1.370 120.062 118.700 -0.013 0.000 2.398 20 N HA 0.108 4.848 4.740 -0.000 0.000 0.188 20 N C 2.330 177.827 175.510 -0.021 0.000 1.122 20 N CA 1.013 54.073 53.050 0.017 0.000 0.866 20 N CB 0.215 38.721 38.487 0.032 0.000 0.970 20 N HN 0.668 nan 8.380 nan 0.000 0.462 21 L N -0.220 120.913 121.223 -0.150 0.000 1.997 21 L HA -0.185 4.155 4.340 -0.000 0.000 0.216 21 L C 1.007 177.663 176.870 -0.357 0.000 1.074 21 L CA 1.873 56.492 54.840 -0.369 0.000 0.763 21 L CB -0.164 41.480 42.059 -0.690 0.000 0.890 21 L HN 0.012 nan 8.230 nan 0.000 0.434 22 F N -1.558 118.398 119.950 0.009 0.000 2.678 22 F HA 0.144 4.671 4.527 -0.000 0.000 0.305 22 F C 0.625 176.083 175.800 -0.570 0.000 1.090 22 F CA -0.840 57.024 58.000 -0.226 0.000 1.272 22 F CB -0.279 38.542 39.000 -0.299 0.000 1.060 22 F HN 0.006 nan 8.300 nan 0.000 0.576 23 D N 2.197 122.572 120.400 -0.042 0.000 2.479 23 D HA 0.134 4.773 4.640 -0.000 0.000 0.253 23 D C -0.524 175.821 176.300 0.073 0.000 1.278 23 D CA 0.552 54.544 54.000 -0.014 0.000 1.145 23 D CB -0.716 40.161 40.800 0.129 0.000 1.118 23 D HN 0.145 nan 8.370 nan 0.000 0.513 24 F N 0.184 120.048 119.950 -0.143 0.000 2.773 24 F HA 0.572 5.099 4.527 -0.000 0.000 0.314 24 F C -1.223 174.490 175.800 -0.144 0.000 1.160 24 F CA -1.675 56.328 58.000 0.005 0.000 0.920 24 F CB 0.650 39.727 39.000 0.129 0.000 1.323 24 F HN -0.100 nan 8.300 nan 0.000 0.457 25 W N 0.362 121.936 121.300 0.455 0.000 2.481 25 W HA 0.743 5.403 4.660 -0.000 0.000 0.369 25 W C -1.110 175.634 176.519 0.375 0.000 1.235 25 W CA -1.175 56.372 57.345 0.336 0.000 1.344 25 W CB 1.948 31.572 29.460 0.272 0.000 1.360 25 W HN 0.357 nan 8.180 nan 0.000 0.658 26 V N 1.933 122.164 119.914 0.529 0.000 2.658 26 V HA 0.379 4.499 4.120 -0.000 0.000 0.259 26 V C 0.515 176.844 176.094 0.391 0.000 0.933 26 V CA 0.318 62.846 62.300 0.380 0.000 0.871 26 V CB 0.486 32.479 31.823 0.283 0.000 1.062 26 V HN 1.010 nan 8.190 nan 0.000 0.479 27 G N 6.381 115.377 108.800 0.325 0.000 2.554 27 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.253 27 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.253 27 G C -1.792 173.264 174.900 0.260 0.000 1.172 27 G CA 0.385 45.647 45.100 0.271 0.000 0.950 27 G HN 0.482 nan 8.290 nan 0.000 0.557 28 P HA 0.323 nan 4.420 nan 0.000 0.234 28 P C 0.406 177.773 177.300 0.111 0.000 1.175 28 P CA 0.317 63.427 63.100 0.017 0.000 0.801 28 P CB 0.091 31.645 31.700 -0.243 0.000 0.891 29 F N -0.451 119.661 119.950 0.270 0.000 2.456 29 F HA 0.233 4.760 4.527 -0.000 0.000 0.358 29 F C 0.990 176.931 175.800 0.234 0.000 1.095 29 F CA -0.856 57.286 58.000 0.237 0.000 1.216 29 F CB -0.251 38.834 39.000 0.142 0.000 1.125 29 F HN -0.086 nan 8.300 nan 0.000 0.549 30 Y N 2.697 123.063 120.300 0.110 0.000 2.300 30 Y HA 0.407 4.957 4.550 -0.000 0.000 0.328 30 Y C 0.285 176.030 175.900 -0.258 0.000 1.270 30 Y CA -0.662 57.206 58.100 -0.386 0.000 1.352 30 Y CB 0.828 39.026 38.460 -0.436 0.000 1.286 30 Y HN 0.432 nan 8.280 nan 0.000 0.536 31 V N 2.516 121.634 119.914 -1.326 0.000 2.988 31 V HA 0.442 4.562 4.120 -0.000 0.000 0.223 31 V C 0.894 176.315 176.094 -1.123 0.000 1.144 31 V CA 0.453 62.146 62.300 -1.012 0.000 1.242 31 V CB -1.027 30.161 31.823 -1.058 0.000 1.073 31 V HN 1.267 nan 8.190 nan 0.000 0.508 32 G N -0.218 107.807 108.800 -1.292 0.000 2.846 32 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.660 32 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.660 32 G C 0.037 174.701 174.900 -0.394 0.000 1.464 32 G CA 0.277 45.011 45.100 -0.610 0.000 0.891 32 G HN 0.560 nan 8.290 nan 0.000 0.552 33 F N 0.536 120.291 119.950 -0.324 0.000 2.126 33 F HA 0.099 4.626 4.527 -0.000 0.000 0.299 33 F C 2.214 177.640 175.800 -0.623 0.000 1.096 33 F CA 2.292 59.943 58.000 -0.581 0.000 1.255 33 F CB -0.283 38.436 39.000 -0.468 0.000 0.997 33 F HN 0.308 nan 8.300 nan 0.000 0.479 34 F N 0.550 120.237 119.950 -0.438 0.000 2.802 34 F HA 0.182 4.709 4.527 -0.000 0.000 0.300 34 F C 2.428 178.031 175.800 -0.328 0.000 1.168 34 F CA 0.659 58.395 58.000 -0.439 0.000 1.433 34 F CB -1.136 37.788 39.000 -0.127 0.000 1.115 34 F HN 0.073 nan 8.300 nan 0.000 0.582 35 G N 0.098 108.730 108.800 -0.281 0.000 2.396 35 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.214 35 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.214 35 G C 1.769 176.531 174.900 -0.230 0.000 1.166 35 G CA 1.042 45.999 45.100 -0.239 0.000 0.793 35 G HN 0.320 nan 8.290 nan 0.000 0.533 36 V N -1.209 118.430 119.914 -0.458 0.000 2.719 36 V HA 0.285 4.405 4.120 -0.000 0.000 0.252 36 V C 2.837 178.764 176.094 -0.278 0.000 1.065 36 V CA 1.510 63.570 62.300 -0.400 0.000 1.086 36 V CB -0.604 30.829 31.823 -0.649 0.000 0.700 36 V HN 0.346 nan 8.190 nan 0.000 0.467 37 A N 1.097 123.647 122.820 -0.451 0.000 1.877 37 A HA -0.158 4.162 4.320 -0.000 0.000 0.216 37 A C 2.367 179.970 177.584 0.032 0.000 1.186 37 A CA 2.715 54.550 52.037 -0.336 0.000 0.620 37 A CB -1.423 17.360 19.000 -0.361 0.000 0.822 37 A HN 0.524 nan 8.150 nan 0.000 0.443 38 T N -0.855 113.798 114.554 0.164 0.000 2.720 38 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 38 T C 1.610 176.445 174.700 0.225 0.000 1.037 38 T CA 1.693 63.975 62.100 0.303 0.000 1.144 38 T CB -0.404 68.676 68.868 0.353 0.000 0.864 38 T HN 0.456 nan 8.240 nan 0.000 0.444 39 F N 1.130 121.093 119.950 0.021 0.000 2.134 39 F HA -0.033 4.493 4.527 -0.000 0.000 0.299 39 F C 1.831 177.616 175.800 -0.026 0.000 1.097 39 F CA 0.800 58.790 58.000 -0.016 0.000 1.264 39 F CB -0.526 38.439 39.000 -0.059 0.000 1.001 39 F HN 0.164 nan 8.300 nan 0.000 0.479 40 F N 0.231 120.221 119.950 0.066 0.000 2.046 40 F HA -0.235 4.292 4.527 -0.000 0.000 0.297 40 F C 2.001 177.692 175.800 -0.182 0.000 1.123 40 F CA 1.882 59.811 58.000 -0.118 0.000 1.199 40 F CB -1.158 37.614 39.000 -0.380 0.000 0.972 40 F HN -0.046 nan 8.300 nan 0.000 0.474 41 F N 0.890 120.763 119.950 -0.128 0.000 2.095 41 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 41 F C 2.672 178.273 175.800 -0.331 0.000 1.104 41 F CA 1.318 59.143 58.000 -0.291 0.000 1.232 41 F CB -1.713 37.218 39.000 -0.115 0.000 0.987 41 F HN 0.119 nan 8.300 nan 0.000 0.475 42 A N 0.038 122.812 122.820 -0.075 0.000 1.883 42 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 42 A C 2.465 179.866 177.584 -0.304 0.000 1.186 42 A CA 2.080 53.996 52.037 -0.202 0.000 0.624 42 A CB -1.376 17.502 19.000 -0.203 0.000 0.822 42 A HN 0.319 nan 8.150 nan 0.000 0.444 43 A N -0.508 122.064 122.820 -0.413 0.000 1.858 43 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 43 A C 2.149 179.565 177.584 -0.280 0.000 1.190 43 A CA 1.815 53.613 52.037 -0.398 0.000 0.617 43 A CB -0.790 17.954 19.000 -0.427 0.000 0.827 43 A HN 0.737 nan 8.150 nan 0.000 0.443 44 L N 0.234 121.256 121.223 -0.335 0.000 2.043 44 L HA -0.108 4.232 4.340 -0.000 0.000 0.212 44 L C 2.392 179.149 176.870 -0.189 0.000 1.075 44 L CA 2.498 57.169 54.840 -0.282 0.000 0.752 44 L CB -1.102 40.694 42.059 -0.437 0.000 0.891 44 L HN 0.327 nan 8.230 nan 0.000 0.432 45 G N -0.454 108.219 108.800 -0.212 0.000 2.402 45 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.216 45 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.216 45 G C 1.514 176.322 174.900 -0.153 0.000 1.162 45 G CA 0.776 45.759 45.100 -0.195 0.000 0.777 45 G HN 0.371 nan 8.290 nan 0.000 0.539 46 I N 0.996 121.469 120.570 -0.162 0.000 2.361 46 I HA -0.059 4.111 4.170 -0.000 0.000 0.251 46 I C 2.631 178.718 176.117 -0.049 0.000 1.133 46 I CA 0.885 62.114 61.300 -0.119 0.000 1.413 46 I CB -0.658 37.251 38.000 -0.153 0.000 1.073 46 I HN 0.217 nan 8.210 nan 0.000 0.424 47 I N 0.042 120.583 120.570 -0.049 0.000 2.406 47 I HA -0.218 3.952 4.170 -0.000 0.000 0.249 47 I C 2.415 178.605 176.117 0.121 0.000 1.122 47 I CA 0.829 62.141 61.300 0.021 0.000 1.431 47 I CB -0.161 37.828 38.000 -0.018 0.000 1.087 47 I HN 0.104 nan 8.210 nan 0.000 0.424 48 L N 0.412 121.689 121.223 0.090 0.000 2.141 48 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 48 L C 2.450 179.381 176.870 0.101 0.000 1.094 48 L CA 1.261 56.191 54.840 0.150 0.000 0.763 48 L CB -0.340 41.738 42.059 0.031 0.000 0.908 48 L HN 0.230 nan 8.230 nan 0.000 0.437 49 I N -0.101 120.498 120.570 0.049 0.000 2.286 49 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 49 I C 2.781 178.973 176.117 0.125 0.000 1.104 49 I CA 1.054 62.381 61.300 0.044 0.000 1.397 49 I CB -0.370 37.629 38.000 -0.001 0.000 1.072 49 I HN 0.170 nan 8.210 nan 0.000 0.417 50 A N 0.268 123.206 122.820 0.197 0.000 1.972 50 A HA -0.250 4.070 4.320 -0.000 0.000 0.219 50 A C 2.120 179.923 177.584 0.365 0.000 1.169 50 A CA 1.246 53.505 52.037 0.370 0.000 0.635 50 A CB -0.923 18.282 19.000 0.342 0.000 0.810 50 A HN 0.675 nan 8.150 nan 0.000 0.446 51 W N 0.873 122.219 121.300 0.076 0.000 2.379 51 W HA -0.098 4.562 4.660 -0.000 0.000 0.307 51 W C 2.554 179.053 176.519 -0.034 0.000 1.200 51 W CA 1.269 58.630 57.345 0.026 0.000 1.297 51 W CB -0.966 28.501 29.460 0.011 0.000 1.140 51 W HN 0.316 nan 8.180 nan 0.000 0.507 52 S N 0.441 116.149 115.700 0.012 0.000 2.400 52 S HA -0.167 4.302 4.470 -0.000 0.000 0.232 52 S C 2.057 176.599 174.600 -0.096 0.000 1.025 52 S CA 1.946 60.056 58.200 -0.150 0.000 0.993 52 S CB -0.728 62.404 63.200 -0.113 0.000 0.808 52 S HN 0.268 nan 8.310 nan 0.000 0.478 53 A N 0.312 123.082 122.820 -0.082 0.000 2.067 53 A HA 0.073 4.393 4.320 -0.000 0.000 0.219 53 A C 2.201 179.523 177.584 -0.437 0.000 1.158 53 A CA 1.393 53.295 52.037 -0.225 0.000 0.661 53 A CB -0.544 18.331 19.000 -0.208 0.000 0.801 53 A HN 0.463 nan 8.150 nan 0.000 0.452 54 V N -0.186 119.532 119.914 -0.327 0.000 2.346 54 V HA -0.163 3.957 4.120 -0.000 0.000 0.244 54 V C 2.491 178.518 176.094 -0.111 0.000 1.037 54 V CA 1.552 63.686 62.300 -0.278 0.000 1.029 54 V CB -0.690 31.135 31.823 0.004 0.000 0.663 54 V HN 0.561 nan 8.190 nan 0.000 0.454 55 L N -0.039 121.166 121.223 -0.030 0.000 2.042 55 L HA -0.266 4.073 4.340 -0.000 0.000 0.210 55 L C 2.634 179.462 176.870 -0.070 0.000 1.076 55 L CA 2.114 56.931 54.840 -0.039 0.000 0.749 55 L CB -0.584 41.406 42.059 -0.116 0.000 0.893 55 L HN 0.403 nan 8.230 nan 0.000 0.432 56 Q N 0.633 120.376 119.800 -0.094 0.000 2.297 56 Q HA -0.041 4.299 4.340 -0.000 0.000 0.204 56 Q C 0.765 176.707 176.000 -0.097 0.000 0.962 56 Q CA 0.672 56.432 55.803 -0.072 0.000 0.879 56 Q CB 0.175 28.884 28.738 -0.048 0.000 0.947 56 Q HN 0.500 nan 8.270 nan 0.000 0.462 57 G N 0.983 109.683 108.800 -0.166 0.000 2.462 57 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.283 57 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.283 57 G C -0.373 174.402 174.900 -0.207 0.000 1.043 57 G CA 0.621 45.606 45.100 -0.192 0.000 1.300 57 G HN 0.447 nan 8.290 nan 0.000 0.518 58 T N -0.670 113.665 114.554 -0.364 0.000 3.401 58 T HA 0.361 4.711 4.350 -0.000 0.000 0.405 58 T C -0.179 174.328 174.700 -0.321 0.000 1.688 58 T CA 0.063 62.019 62.100 -0.240 0.000 1.143 58 T CB 0.313 69.137 68.868 -0.074 0.000 1.526 58 T HN 0.648 nan 8.240 nan 0.000 0.472 59 W N 2.814 124.143 121.300 0.049 0.000 3.005 59 W HA 0.387 5.047 4.660 -0.000 0.000 0.374 59 W C 1.047 177.593 176.519 0.045 0.000 1.076 59 W CA -0.718 56.653 57.345 0.043 0.000 1.794 59 W CB 0.645 30.126 29.460 0.035 0.000 1.113 59 W HN 0.506 nan 8.180 nan 0.000 0.584 60 N N 3.119 121.955 118.700 0.227 0.000 2.405 60 N HA 0.022 4.761 4.740 -0.000 0.000 0.260 60 N C -1.111 174.498 175.510 0.165 0.000 1.152 60 N CA -1.232 51.923 53.050 0.174 0.000 0.948 60 N CB 1.241 39.808 38.487 0.133 0.000 1.111 60 N HN -0.044 nan 8.380 nan 0.000 0.485 61 P HA -0.133 nan 4.420 nan 0.000 0.225 61 P C 0.519 177.901 177.300 0.137 0.000 1.148 61 P CA 1.085 64.263 63.100 0.130 0.000 0.779 61 P CB 0.566 32.326 31.700 0.101 0.000 0.780 62 Q N -0.804 119.107 119.800 0.186 0.000 2.389 62 Q HA 0.137 4.476 4.340 -0.000 0.000 0.204 62 Q C 2.070 178.258 176.000 0.314 0.000 0.944 62 Q CA 0.736 56.719 55.803 0.300 0.000 0.908 62 Q CB 0.112 29.051 28.738 0.336 0.000 1.002 62 Q HN 0.425 nan 8.270 nan 0.000 0.493 63 L N -0.459 120.886 121.223 0.202 0.000 2.642 63 L HA 0.258 4.598 4.340 -0.000 0.000 0.233 63 L C 0.811 177.760 176.870 0.132 0.000 1.077 63 L CA -0.197 54.745 54.840 0.170 0.000 0.879 63 L CB 0.450 42.584 42.059 0.124 0.000 1.151 63 L HN 0.021 nan 8.230 nan 0.000 0.495 64 I N 0.886 121.520 120.570 0.108 0.000 2.826 64 I HA -0.107 4.063 4.170 -0.000 0.000 0.295 64 I C 0.474 176.626 176.117 0.059 0.000 1.213 64 I CA 0.931 62.274 61.300 0.072 0.000 1.436 64 I CB 0.449 38.494 38.000 0.075 0.000 1.348 64 I HN 0.059 nan 8.210 nan 0.000 0.570 65 S N 5.642 121.364 115.700 0.037 0.000 2.652 65 S HA 0.388 4.858 4.470 -0.000 0.000 0.273 65 S C -0.901 173.647 174.600 -0.087 0.000 1.172 65 S CA -0.672 57.489 58.200 -0.065 0.000 1.009 65 S CB 1.046 64.171 63.200 -0.124 0.000 1.094 65 S HN 0.269 nan 8.310 nan 0.000 0.471 66 V N 6.412 126.277 119.914 -0.081 0.000 2.348 66 V HA 0.434 4.553 4.120 -0.000 0.000 0.270 66 V C -0.858 175.183 176.094 -0.088 0.000 1.037 66 V CA -0.410 61.896 62.300 0.010 0.000 0.872 66 V CB -0.061 31.829 31.823 0.113 0.000 1.002 66 V HN 0.815 nan 8.190 nan 0.000 0.464 67 Y N 6.936 127.206 120.300 -0.049 0.000 2.310 67 Y HA 0.447 4.997 4.550 -0.000 0.000 0.326 67 Y C -1.666 173.979 175.900 -0.424 0.000 1.151 67 Y CA -2.507 55.466 58.100 -0.212 0.000 1.195 67 Y CB 1.119 39.488 38.460 -0.152 0.000 1.210 67 Y HN 0.429 nan 8.280 nan 0.000 0.483 68 P HA 0.142 nan 4.420 nan 0.000 0.274 68 P C -2.653 174.365 177.300 -0.470 0.000 1.246 68 P CA -1.563 60.811 63.100 -1.210 0.000 0.795 68 P CB 0.384 30.957 31.700 -1.878 0.000 1.006 69 P HA -0.000 nan 4.420 nan 0.000 0.269 69 P C -0.246 177.036 177.300 -0.031 0.000 1.211 69 P CA 0.497 63.487 63.100 -0.182 0.000 0.781 69 P CB 0.031 31.625 31.700 -0.176 0.000 0.877 70 A N 2.299 125.224 122.820 0.175 0.000 2.371 70 A HA 0.146 4.466 4.320 -0.000 0.000 0.257 70 A C 1.548 179.186 177.584 0.090 0.000 1.089 70 A CA -0.351 51.749 52.037 0.105 0.000 0.794 70 A CB -0.558 18.507 19.000 0.107 0.000 1.029 70 A HN 0.655 nan 8.150 nan 0.000 0.488 71 L N 0.899 122.079 121.223 -0.073 0.000 2.103 71 L HA -0.282 4.058 4.340 -0.000 0.000 0.215 71 L C 2.505 179.334 176.870 -0.069 0.000 1.080 71 L CA 2.186 56.946 54.840 -0.134 0.000 0.764 71 L CB -0.591 41.340 42.059 -0.213 0.000 0.890 71 L HN 0.992 nan 8.230 nan 0.000 0.435 72 E N -0.903 119.236 120.200 -0.102 0.000 2.501 72 E HA -0.238 4.112 4.350 -0.000 0.000 0.203 72 E C 1.372 177.832 176.600 -0.233 0.000 1.072 72 E CA 1.139 57.430 56.400 -0.182 0.000 0.885 72 E CB -0.244 29.298 29.700 -0.264 0.000 0.813 72 E HN 0.556 nan 8.360 nan 0.000 0.556 73 Y N 0.578 120.863 120.300 -0.025 0.000 2.497 73 Y HA 0.217 4.767 4.550 -0.000 0.000 0.265 73 Y C 1.854 177.771 175.900 0.028 0.000 1.111 73 Y CA 0.491 58.601 58.100 0.017 0.000 1.288 73 Y CB 0.682 39.172 38.460 0.050 0.000 1.082 73 Y HN 0.262 nan 8.280 nan 0.000 0.536 74 G N 0.845 109.712 108.800 0.112 0.000 2.565 74 G HA2 -0.345 3.614 3.960 -0.000 0.000 0.295 74 G HA3 -0.345 3.614 3.960 -0.000 0.000 0.295 74 G C 0.520 175.380 174.900 -0.067 0.000 1.165 74 G CA 0.537 45.646 45.100 0.016 0.000 0.977 74 G HN 0.215 nan 8.290 nan 0.000 0.546 75 L N 2.380 123.564 121.223 -0.065 0.000 2.959 75 L HA 0.484 4.824 4.340 -0.000 0.000 0.259 75 L C 1.706 178.805 176.870 0.381 0.000 1.185 75 L CA 0.263 55.003 54.840 -0.166 0.000 0.998 75 L CB 0.120 42.012 42.059 -0.279 0.000 1.337 75 L HN 0.732 nan 8.230 nan 0.000 0.555 76 G N -0.561 108.437 108.800 0.330 0.000 2.537 76 G HA2 0.478 4.438 3.960 -0.000 0.000 0.297 76 G HA3 0.478 4.438 3.960 -0.000 0.000 0.297 76 G C 0.192 175.253 174.900 0.268 0.000 1.310 76 G CA -0.013 45.262 45.100 0.291 0.000 1.027 76 G HN 0.125 nan 8.290 nan 0.000 0.505 77 G N -1.736 107.146 108.800 0.137 0.000 2.653 77 G HA2 0.640 4.600 3.960 -0.000 0.000 0.265 77 G HA3 0.640 4.600 3.960 -0.000 0.000 0.265 77 G C -0.286 174.559 174.900 -0.092 0.000 1.237 77 G CA 0.546 45.653 45.100 0.012 0.000 0.946 77 G HN 1.471 nan 8.290 nan 0.000 0.522 78 A N -0.128 122.556 122.820 -0.227 0.000 2.589 78 A HA 0.760 5.080 4.320 -0.000 0.000 0.296 78 A C -2.905 174.521 177.584 -0.264 0.000 1.062 78 A CA -1.134 50.626 52.037 -0.461 0.000 0.686 78 A CB 1.145 19.577 19.000 -0.946 0.000 1.282 78 A HN 0.514 nan 8.150 nan 0.000 0.404 79 P HA 0.060 nan 4.420 nan 0.000 0.264 79 P C 1.018 178.228 177.300 -0.150 0.000 1.179 79 P CA 0.056 63.095 63.100 -0.102 0.000 0.763 79 P CB 0.380 32.057 31.700 -0.038 0.000 0.806 80 L N 2.195 123.333 121.223 -0.141 0.000 2.081 80 L HA -0.255 4.085 4.340 -0.000 0.000 0.212 80 L C 2.042 178.753 176.870 -0.265 0.000 1.080 80 L CA 2.075 56.785 54.840 -0.218 0.000 0.754 80 L CB -0.802 41.104 42.059 -0.255 0.000 0.893 80 L HN 0.455 nan 8.230 nan 0.000 0.433 81 A N -0.633 122.064 122.820 -0.206 0.000 2.208 81 A HA -0.014 4.306 4.320 -0.000 0.000 0.209 81 A C 1.354 178.861 177.584 -0.129 0.000 1.161 81 A CA 0.489 52.413 52.037 -0.189 0.000 0.782 81 A CB -0.033 18.887 19.000 -0.133 0.000 0.816 81 A HN 0.295 nan 8.150 nan 0.000 0.477 82 K N -0.814 119.510 120.400 -0.126 0.000 3.167 82 K HA 0.408 4.727 4.320 -0.000 0.000 0.208 82 K C 0.629 177.123 176.600 -0.176 0.000 1.159 82 K CA 0.286 56.510 56.287 -0.106 0.000 1.018 82 K CB 0.385 32.861 32.500 -0.040 0.000 0.927 82 K HN 0.418 nan 8.250 nan 0.000 0.476 83 G N -0.067 108.645 108.800 -0.147 0.000 2.278 83 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.210 83 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.210 83 G C 1.012 175.839 174.900 -0.122 0.000 1.000 83 G CA -0.120 44.894 45.100 -0.143 0.000 0.635 83 G HN 0.463 nan 8.290 nan 0.000 0.495 84 G N 0.930 109.621 108.800 -0.182 0.000 2.440 84 G HA2 0.007 3.967 3.960 -0.000 0.000 0.218 84 G HA3 0.007 3.967 3.960 -0.000 0.000 0.218 84 G C 1.829 176.637 174.900 -0.152 0.000 1.154 84 G CA 1.360 46.356 45.100 -0.174 0.000 0.767 84 G HN 0.641 nan 8.290 nan 0.000 0.552 85 L N -1.400 119.720 121.223 -0.170 0.000 2.093 85 L HA -0.000 4.340 4.340 -0.000 0.000 0.208 85 L C 2.550 179.352 176.870 -0.115 0.000 1.085 85 L CA 1.007 55.740 54.840 -0.178 0.000 0.755 85 L CB -0.318 41.591 42.059 -0.250 0.000 0.904 85 L HN 0.457 nan 8.230 nan 0.000 0.435 86 W N 0.993 122.159 121.300 -0.224 0.000 2.335 86 W HA -0.249 4.411 4.660 -0.000 0.000 0.311 86 W C 2.625 178.992 176.519 -0.253 0.000 1.213 86 W CA 1.676 58.879 57.345 -0.238 0.000 1.274 86 W CB -0.144 29.116 29.460 -0.334 0.000 1.148 86 W HN 0.099 nan 8.180 nan 0.000 0.498 87 Q N -0.115 119.635 119.800 -0.083 0.000 2.084 87 Q HA -0.223 4.117 4.340 -0.000 0.000 0.202 87 Q C 2.177 177.947 176.000 -0.384 0.000 0.978 87 Q CA 2.240 57.850 55.803 -0.322 0.000 0.844 87 Q CB -0.464 28.096 28.738 -0.298 0.000 0.898 87 Q HN 0.435 nan 8.270 nan 0.000 0.426 88 I N 0.223 120.632 120.570 -0.269 0.000 2.286 88 I HA -0.243 3.927 4.170 -0.000 0.000 0.245 88 I C 2.123 178.083 176.117 -0.262 0.000 1.104 88 I CA 0.941 62.110 61.300 -0.218 0.000 1.397 88 I CB -0.215 37.703 38.000 -0.138 0.000 1.072 88 I HN 0.196 nan 8.210 nan 0.000 0.417 89 I N 0.496 120.890 120.570 -0.292 0.000 2.361 89 I HA -0.256 3.914 4.170 -0.000 0.000 0.251 89 I C 2.429 178.295 176.117 -0.418 0.000 1.133 89 I CA 1.427 62.539 61.300 -0.313 0.000 1.413 89 I CB -0.554 37.296 38.000 -0.249 0.000 1.073 89 I HN 0.252 nan 8.210 nan 0.000 0.424 90 T N 1.167 115.400 114.554 -0.535 0.000 2.867 90 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 90 T C 1.941 176.397 174.700 -0.408 0.000 1.057 90 T CA 0.904 62.684 62.100 -0.534 0.000 1.136 90 T CB 0.023 68.350 68.868 -0.902 0.000 0.874 90 T HN 0.121 nan 8.240 nan 0.000 0.466 91 I N 1.188 121.532 120.570 -0.377 0.000 2.163 91 I HA -0.118 4.052 4.170 -0.000 0.000 0.240 91 I C 2.705 178.595 176.117 -0.377 0.000 1.081 91 I CA 0.831 61.947 61.300 -0.307 0.000 1.353 91 I CB -1.668 36.206 38.000 -0.212 0.000 1.054 91 I HN 0.316 nan 8.210 nan 0.000 0.407 92 C N 1.152 120.256 119.300 -0.327 0.000 2.413 92 C HA -0.094 4.366 4.460 -0.000 0.000 0.277 92 C C 3.192 177.871 174.990 -0.518 0.000 1.265 92 C CA 0.834 59.665 59.018 -0.312 0.000 1.752 92 C CB -1.315 26.308 27.740 -0.195 0.000 1.998 92 C HN 0.604 nan 8.230 nan 0.000 0.489 93 A N 0.298 122.752 122.820 -0.609 0.000 1.873 93 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 93 A C 2.216 179.036 177.584 -1.273 0.000 1.186 93 A CA 2.467 53.912 52.037 -0.986 0.000 0.616 93 A CB -1.113 17.335 19.000 -0.921 0.000 0.823 93 A HN 0.542 nan 8.150 nan 0.000 0.442 94 T N -0.269 113.845 114.554 -0.733 0.000 2.788 94 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 94 T C 1.936 176.342 174.700 -0.489 0.000 1.044 94 T CA 1.393 63.220 62.100 -0.455 0.000 1.139 94 T CB -0.551 68.196 68.868 -0.201 0.000 0.867 94 T HN 0.581 nan 8.240 nan 0.000 0.454 95 G N 1.072 109.424 108.800 -0.746 0.000 2.402 95 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.216 95 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.216 95 G C 1.833 176.312 174.900 -0.703 0.000 1.162 95 G CA 0.840 45.256 45.100 -1.139 0.000 0.777 95 G HN 0.565 nan 8.290 nan 0.000 0.539 96 A N 0.516 123.026 122.820 -0.516 0.000 1.902 96 A HA 0.124 4.444 4.320 -0.000 0.000 0.217 96 A C 2.160 179.850 177.584 0.176 0.000 1.181 96 A CA 1.429 53.448 52.037 -0.030 0.000 0.623 96 A CB -0.491 18.438 19.000 -0.117 0.000 0.818 96 A HN 0.245 nan 8.150 nan 0.000 0.443 97 F N -0.051 119.869 119.950 -0.050 0.000 2.102 97 F HA -0.104 4.423 4.527 -0.000 0.000 0.298 97 F C 2.560 178.423 175.800 0.105 0.000 1.105 97 F CA 0.729 58.755 58.000 0.043 0.000 1.239 97 F CB -1.319 37.583 39.000 -0.164 0.000 0.991 97 F HN 0.026 nan 8.300 nan 0.000 0.474 98 V N -0.627 119.378 119.914 0.152 0.000 2.295 98 V HA -0.274 3.846 4.120 -0.000 0.000 0.246 98 V C 2.429 178.561 176.094 0.063 0.000 1.049 98 V CA 2.086 64.413 62.300 0.047 0.000 1.024 98 V CB -1.023 30.776 31.823 -0.041 0.000 0.648 98 V HN 0.290 nan 8.190 nan 0.000 0.447 99 S N -1.300 114.476 115.700 0.128 0.000 2.370 99 S HA -0.243 4.227 4.470 -0.000 0.000 0.226 99 S C 1.615 176.332 174.600 0.194 0.000 1.033 99 S CA 1.622 59.913 58.200 0.152 0.000 1.011 99 S CB -0.441 62.985 63.200 0.376 0.000 0.852 99 S HN 0.776 nan 8.310 nan 0.000 0.457 100 W N 2.256 123.657 121.300 0.169 0.000 2.338 100 W HA -0.193 4.467 4.660 -0.000 0.000 0.304 100 W C 2.376 179.021 176.519 0.211 0.000 1.212 100 W CA 1.451 58.920 57.345 0.207 0.000 1.264 100 W CB -0.494 29.140 29.460 0.290 0.000 1.142 100 W HN 0.354 nan 8.180 nan 0.000 0.512 101 A N 0.596 123.676 122.820 0.434 0.000 1.898 101 A HA -0.147 4.173 4.320 -0.000 0.000 0.216 101 A C 2.164 179.769 177.584 0.035 0.000 1.181 101 A CA 1.473 53.701 52.037 0.318 0.000 0.620 101 A CB -1.146 18.018 19.000 0.274 0.000 0.819 101 A HN 0.308 nan 8.150 nan 0.000 0.442 102 L N -0.941 120.198 121.223 -0.141 0.000 2.201 102 L HA -0.126 4.214 4.340 -0.000 0.000 0.212 102 L C 2.707 179.486 176.870 -0.152 0.000 1.105 102 L CA 1.518 56.146 54.840 -0.353 0.000 0.775 102 L CB -0.405 40.984 42.059 -1.117 0.000 0.913 102 L HN 0.494 nan 8.230 nan 0.000 0.440 103 R N 0.495 120.952 120.500 -0.072 0.000 2.189 103 R HA -0.116 4.224 4.340 -0.000 0.000 0.218 103 R C 1.828 178.108 176.300 -0.034 0.000 1.074 103 R CA 0.900 57.015 56.100 0.025 0.000 0.991 103 R CB 0.110 30.368 30.300 -0.071 0.000 0.883 103 R HN 0.428 nan 8.270 nan 0.000 0.457 104 E N -0.231 119.914 120.200 -0.092 0.000 2.170 104 E HA -0.083 4.267 4.350 -0.000 0.000 0.191 104 E C 1.931 178.560 176.600 0.048 0.000 0.981 104 E CA 0.902 57.269 56.400 -0.055 0.000 0.830 104 E CB 0.227 29.905 29.700 -0.037 0.000 0.775 104 E HN 0.118 nan 8.360 nan 0.000 0.470 105 V N 2.041 121.990 119.914 0.059 0.000 2.287 105 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 105 V C 2.086 178.265 176.094 0.142 0.000 1.053 105 V CA 1.914 64.272 62.300 0.097 0.000 1.027 105 V CB -0.456 31.339 31.823 -0.047 0.000 0.646 105 V HN 0.247 nan 8.190 nan 0.000 0.447 106 E N -0.166 120.106 120.200 0.120 0.000 2.077 106 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 106 E C 2.166 178.763 176.600 -0.004 0.000 0.989 106 E CA 1.563 58.035 56.400 0.121 0.000 0.800 106 E CB -0.218 29.622 29.700 0.233 0.000 0.746 106 E HN 0.571 nan 8.360 nan 0.000 0.452 107 I N 0.651 121.192 120.570 -0.049 0.000 2.394 107 I HA -0.283 3.887 4.170 -0.000 0.000 0.251 107 I C 2.415 178.509 176.117 -0.039 0.000 1.136 107 I CA 0.475 61.688 61.300 -0.144 0.000 1.425 107 I CB -0.254 37.684 38.000 -0.104 0.000 1.079 107 I HN 0.240 nan 8.210 nan 0.000 0.425 108 C N 0.689 120.021 119.300 0.054 0.000 2.453 108 C HA -0.122 4.338 4.460 -0.000 0.000 0.277 108 C C 2.942 177.962 174.990 0.051 0.000 1.262 108 C CA 0.774 59.837 59.018 0.075 0.000 1.718 108 C CB -1.078 26.789 27.740 0.211 0.000 2.031 108 C HN 0.433 nan 8.230 nan 0.000 0.480 109 R N 0.996 121.568 120.500 0.121 0.000 2.080 109 R HA -0.168 4.172 4.340 -0.000 0.000 0.236 109 R C 2.311 178.638 176.300 0.044 0.000 1.137 109 R CA 1.595 57.756 56.100 0.101 0.000 0.943 109 R CB -0.382 30.004 30.300 0.144 0.000 0.846 109 R HN 0.509 nan 8.270 nan 0.000 0.431 110 K N 0.795 121.202 120.400 0.011 0.000 2.152 110 K HA -0.131 4.189 4.320 -0.000 0.000 0.206 110 K C 1.741 178.373 176.600 0.052 0.000 1.048 110 K CA 1.242 57.539 56.287 0.015 0.000 0.933 110 K CB 0.028 32.492 32.500 -0.059 0.000 0.721 110 K HN 0.173 nan 8.250 nan 0.000 0.447 111 L N -0.818 120.422 121.223 0.028 0.000 2.446 111 L HA 0.119 4.459 4.340 -0.000 0.000 0.219 111 L C 1.099 177.984 176.870 0.026 0.000 1.116 111 L CA 0.491 55.353 54.840 0.036 0.000 0.844 111 L CB 0.196 42.243 42.059 -0.020 0.000 0.970 111 L HN 0.503 nan 8.230 nan 0.000 0.457 112 G N 1.594 110.395 108.800 0.001 0.000 2.160 112 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.244 112 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.244 112 G C 0.221 175.082 174.900 -0.066 0.000 1.022 112 G CA 0.562 45.648 45.100 -0.024 0.000 0.741 112 G HN 0.460 nan 8.290 nan 0.000 0.508 113 I N -2.160 118.356 120.570 -0.090 0.000 2.947 113 I HA 0.905 5.074 4.170 -0.000 0.000 0.314 113 I C 1.013 177.015 176.117 -0.192 0.000 1.028 113 I CA -0.945 60.292 61.300 -0.105 0.000 1.077 113 I CB 1.294 39.253 38.000 -0.069 0.000 1.274 113 I HN 0.174 nan 8.210 nan 0.000 0.485 114 G N 0.975 109.708 108.800 -0.112 0.000 2.699 114 G HA2 0.126 4.086 3.960 -0.000 0.000 0.246 114 G HA3 0.126 4.086 3.960 -0.000 0.000 0.246 114 G C -0.431 174.428 174.900 -0.069 0.000 1.219 114 G CA -0.378 44.664 45.100 -0.095 0.000 0.866 114 G HN 0.773 nan 8.290 nan 0.000 0.572 115 Y N -0.682 119.659 120.300 0.068 0.000 2.532 115 Y HA 0.113 4.663 4.550 -0.000 0.000 0.283 115 Y C 2.137 178.082 175.900 0.075 0.000 1.181 115 Y CA -0.246 57.879 58.100 0.042 0.000 1.256 115 Y CB 0.205 38.656 38.460 -0.015 0.000 1.112 115 Y HN 0.622 nan 8.280 nan 0.000 0.521 116 H N -0.175 119.008 119.070 0.188 0.000 2.387 116 H HA -0.199 4.356 4.556 -0.000 0.000 0.299 116 H C 2.035 177.522 175.328 0.264 0.000 1.099 116 H CA 2.081 58.256 56.048 0.212 0.000 1.315 116 H CB -0.193 29.633 29.762 0.106 0.000 1.380 116 H HN 0.394 nan 8.280 nan 0.000 0.513 117 I N 0.681 121.447 120.570 0.328 0.000 2.113 117 I HA -0.162 4.008 4.170 -0.000 0.000 0.238 117 I C -0.380 175.911 176.117 0.291 0.000 1.070 117 I CA 1.022 62.472 61.300 0.250 0.000 1.332 117 I CB -1.139 36.964 38.000 0.172 0.000 1.044 117 I HN 0.272 nan 8.210 nan 0.000 0.402 118 P HA -0.202 nan 4.420 nan 0.000 0.223 118 P C 1.715 179.213 177.300 0.330 0.000 1.151 118 P CA 1.425 64.721 63.100 0.327 0.000 0.787 118 P CB -0.200 31.643 31.700 0.239 0.000 0.788 119 F N 2.028 122.094 119.950 0.193 0.000 2.075 119 F HA -0.064 4.462 4.527 -0.000 0.000 0.297 119 F C 2.381 178.348 175.800 0.279 0.000 1.113 119 F CA 1.591 59.702 58.000 0.185 0.000 1.218 119 F CB -1.047 38.028 39.000 0.126 0.000 0.984 119 F HN -0.073 nan 8.300 nan 0.000 0.472 120 A N 0.250 123.163 122.820 0.156 0.000 1.908 120 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 120 A C 2.182 179.865 177.584 0.165 0.000 1.181 120 A CA 1.661 53.712 52.037 0.022 0.000 0.627 120 A CB -1.705 17.349 19.000 0.090 0.000 0.818 120 A HN 0.531 nan 8.150 nan 0.000 0.445 121 F N 1.367 121.356 119.950 0.066 0.000 2.161 121 F HA -0.117 4.409 4.527 -0.000 0.000 0.300 121 F C 2.454 178.291 175.800 0.061 0.000 1.089 121 F CA 0.763 58.804 58.000 0.069 0.000 1.282 121 F CB -0.861 38.205 39.000 0.111 0.000 1.010 121 F HN 0.258 nan 8.300 nan 0.000 0.485 122 A N -0.234 122.555 122.820 -0.053 0.000 1.978 122 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 122 A C 2.123 179.608 177.584 -0.164 0.000 1.170 122 A CA 1.687 53.596 52.037 -0.214 0.000 0.636 122 A CB -1.562 17.339 19.000 -0.164 0.000 0.810 122 A HN 0.384 nan 8.150 nan 0.000 0.448 123 F N 0.035 119.847 119.950 -0.229 0.000 2.216 123 F HA -0.086 4.441 4.527 -0.000 0.000 0.300 123 F C 2.701 178.463 175.800 -0.064 0.000 1.085 123 F CA 0.855 58.769 58.000 -0.144 0.000 1.326 123 F CB -0.479 38.433 39.000 -0.146 0.000 1.027 123 F HN 0.271 nan 8.300 nan 0.000 0.497 124 A N 0.132 123.021 122.820 0.115 0.000 1.930 124 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 124 A C 2.245 179.822 177.584 -0.013 0.000 1.175 124 A CA 1.412 53.494 52.037 0.074 0.000 0.627 124 A CB -0.943 18.133 19.000 0.127 0.000 0.815 124 A HN 0.367 nan 8.150 nan 0.000 0.443 125 I N -0.374 120.091 120.570 -0.174 0.000 2.252 125 I HA -0.184 3.986 4.170 -0.000 0.000 0.245 125 I C 2.053 178.226 176.117 0.094 0.000 1.102 125 I CA 0.614 61.857 61.300 -0.095 0.000 1.385 125 I CB -0.321 37.529 38.000 -0.250 0.000 1.064 125 I HN 0.179 nan 8.210 nan 0.000 0.414 126 L N 0.888 122.130 121.223 0.031 0.000 2.131 126 L HA -0.164 4.176 4.340 -0.000 0.000 0.210 126 L C 2.790 179.765 176.870 0.175 0.000 1.092 126 L CA 2.023 56.935 54.840 0.119 0.000 0.759 126 L CB -1.720 40.333 42.059 -0.010 0.000 0.903 126 L HN 0.235 nan 8.230 nan 0.000 0.435 127 A N -1.279 121.626 122.820 0.143 0.000 1.898 127 A HA -0.268 4.052 4.320 -0.000 0.000 0.216 127 A C 2.262 179.971 177.584 0.208 0.000 1.181 127 A CA 1.318 53.455 52.037 0.166 0.000 0.620 127 A CB -0.820 18.278 19.000 0.163 0.000 0.819 127 A HN 0.456 nan 8.150 nan 0.000 0.442 128 Y N 0.770 121.136 120.300 0.109 0.000 2.114 128 Y HA -0.157 4.393 4.550 -0.000 0.000 0.284 128 Y C 1.856 177.846 175.900 0.150 0.000 1.143 128 Y CA 1.880 60.079 58.100 0.165 0.000 1.135 128 Y CB -0.423 38.135 38.460 0.164 0.000 0.980 128 Y HN 0.187 nan 8.280 nan 0.000 0.499 129 L N -0.553 120.619 121.223 -0.086 0.000 2.191 129 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 129 L C 2.214 178.843 176.870 -0.403 0.000 1.103 129 L CA 1.599 56.199 54.840 -0.400 0.000 0.769 129 L CB -0.879 40.934 42.059 -0.409 0.000 0.908 129 L HN 0.262 nan 8.230 nan 0.000 0.438 130 T N 0.178 114.744 114.554 0.018 0.000 2.821 130 T HA -0.099 4.251 4.350 -0.000 0.000 0.267 130 T C 1.903 176.698 174.700 0.158 0.000 1.046 130 T CA 1.097 63.343 62.100 0.244 0.000 1.139 130 T CB -0.054 68.974 68.868 0.265 0.000 0.871 130 T HN 0.245 nan 8.240 nan 0.000 0.454 131 L N 0.980 122.284 121.223 0.134 0.000 2.375 131 L HA 0.112 4.452 4.340 -0.000 0.000 0.215 131 L C 2.334 179.321 176.870 0.194 0.000 1.108 131 L CA 0.466 55.455 54.840 0.248 0.000 0.830 131 L CB -0.100 42.165 42.059 0.344 0.000 0.959 131 L HN 0.238 nan 8.230 nan 0.000 0.457 132 V N -4.969 114.934 119.914 -0.018 0.000 3.635 132 V HA 0.124 4.244 4.120 -0.000 0.000 0.266 132 V C 1.369 177.537 176.094 0.124 0.000 1.316 132 V CA 0.123 62.436 62.300 0.022 0.000 1.060 132 V CB 0.666 32.350 31.823 -0.232 0.000 0.820 132 V HN 0.217 nan 8.190 nan 0.000 0.447 133 L N -1.098 120.070 121.223 -0.090 0.000 2.919 133 L HA 0.529 4.869 4.340 -0.000 0.000 0.169 133 L C 2.100 178.931 176.870 -0.065 0.000 1.228 133 L CA 1.257 56.049 54.840 -0.079 0.000 0.862 133 L CB -0.598 41.211 42.059 -0.417 0.000 1.313 133 L HN 0.110 nan 8.230 nan 0.000 0.526 134 F N 1.081 121.083 119.950 0.087 0.000 2.043 134 F HA -0.175 4.352 4.527 -0.000 0.000 0.297 134 F C 2.861 178.686 175.800 0.042 0.000 1.121 134 F CA 2.072 60.102 58.000 0.050 0.000 1.199 134 F CB -1.224 37.794 39.000 0.030 0.000 0.968 134 F HN 0.139 nan 8.300 nan 0.000 0.478 135 R N 0.516 121.163 120.500 0.244 0.000 2.083 135 R HA -0.146 4.194 4.340 -0.000 0.000 0.237 135 R C -0.569 175.802 176.300 0.119 0.000 1.137 135 R CA 1.811 58.010 56.100 0.166 0.000 0.951 135 R CB -1.517 28.899 30.300 0.193 0.000 0.851 135 R HN 0.185 nan 8.270 nan 0.000 0.434 136 P HA -0.099 nan 4.420 nan 0.000 0.217 136 P C 1.336 178.594 177.300 -0.070 0.000 1.150 136 P CA 1.004 64.170 63.100 0.111 0.000 0.832 136 P CB 0.071 31.863 31.700 0.154 0.000 0.787 137 V N -1.140 118.709 119.914 -0.109 0.000 2.427 137 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 137 V C 2.287 178.350 176.094 -0.052 0.000 1.051 137 V CA 1.708 63.911 62.300 -0.161 0.000 1.048 137 V CB -1.038 30.751 31.823 -0.058 0.000 0.666 137 V HN 0.131 nan 8.190 nan 0.000 0.456 138 M N -1.343 118.265 119.600 0.014 0.000 2.394 138 M HA -0.035 4.445 4.480 -0.000 0.000 0.264 138 M C 1.867 178.168 176.300 0.002 0.000 1.073 138 M CA 1.559 56.872 55.300 0.021 0.000 1.111 138 M CB -0.107 32.519 32.600 0.043 0.000 1.401 138 M HN 0.288 nan 8.290 nan 0.000 0.448 139 M N -1.325 118.264 119.600 -0.018 0.000 2.441 139 M HA 0.199 4.678 4.480 -0.000 0.000 0.244 139 M C 1.152 177.492 176.300 0.066 0.000 1.122 139 M CA 0.441 55.709 55.300 -0.054 0.000 1.041 139 M CB 0.617 33.009 32.600 -0.346 0.000 1.438 139 M HN 0.479 nan 8.290 nan 0.000 0.484 140 G N 1.076 109.891 108.800 0.026 0.000 2.175 140 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.244 140 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.244 140 G C 0.007 174.885 174.900 -0.036 0.000 0.982 140 G CA 0.015 45.116 45.100 0.001 0.000 0.641 140 G HN 0.737 nan 8.290 nan 0.000 0.527 141 A N -1.684 121.134 122.820 -0.004 0.000 2.566 141 A HA 0.604 4.924 4.320 -0.000 0.000 0.297 141 A C 0.215 177.700 177.584 -0.166 0.000 1.059 141 A CA 0.199 52.149 52.037 -0.145 0.000 0.691 141 A CB 0.094 19.017 19.000 -0.128 0.000 1.282 141 A HN 0.599 nan 8.150 nan 0.000 0.401 142 W N 1.688 122.965 121.300 -0.038 0.000 2.392 142 W HA 0.043 4.703 4.660 -0.000 0.000 0.279 142 W C 2.117 178.442 176.519 -0.323 0.000 1.225 142 W CA 1.134 58.387 57.345 -0.153 0.000 1.233 142 W CB 0.205 29.550 29.460 -0.192 0.000 1.122 142 W HN 0.927 nan 8.180 nan 0.000 0.561 143 G N -0.365 108.356 108.800 -0.132 0.000 2.516 143 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.221 143 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.221 143 G C 0.901 175.672 174.900 -0.216 0.000 1.107 143 G CA 0.784 45.728 45.100 -0.260 0.000 0.747 143 G HN 0.297 nan 8.290 nan 0.000 0.567 144 Y N 0.994 121.341 120.300 0.078 0.000 2.516 144 Y HA 0.416 4.966 4.550 -0.000 0.000 0.291 144 Y C 2.158 178.272 175.900 0.357 0.000 1.131 144 Y CA -0.583 57.652 58.100 0.226 0.000 1.281 144 Y CB -0.354 38.215 38.460 0.182 0.000 1.013 144 Y HN 0.250 nan 8.280 nan 0.000 0.554 145 A N 0.868 123.795 122.820 0.178 0.000 2.406 145 A HA 0.346 4.666 4.320 -0.000 0.000 0.243 145 A C -0.040 177.287 177.584 -0.428 0.000 1.082 145 A CA -0.557 51.456 52.037 -0.040 0.000 0.786 145 A CB -0.489 18.379 19.000 -0.221 0.000 1.029 145 A HN 0.285 nan 8.150 nan 0.000 0.495 146 F N 0.637 119.993 119.950 -0.989 0.000 2.380 146 F HA 0.674 5.201 4.527 -0.000 0.000 0.325 146 F C -2.292 173.110 175.800 -0.664 0.000 1.136 146 F CA -3.097 53.977 58.000 -1.543 0.000 1.171 146 F CB -0.044 37.895 39.000 -1.768 0.000 1.230 146 F HN 0.309 nan 8.300 nan 0.000 0.554 147 P HA 0.143 nan 4.420 nan 0.000 0.284 147 P C -1.661 175.549 177.300 -0.150 0.000 1.258 147 P CA -0.262 62.588 63.100 -0.417 0.000 0.824 147 P CB 0.829 32.244 31.700 -0.475 0.000 1.038 148 Y N 0.653 120.906 120.300 -0.079 0.000 2.595 148 Y HA 0.582 5.132 4.550 -0.000 0.000 0.347 148 Y C 1.230 177.055 175.900 -0.125 0.000 1.025 148 Y CA -0.436 57.614 58.100 -0.083 0.000 1.295 148 Y CB 0.205 38.603 38.460 -0.103 0.000 1.147 148 Y HN 0.519 nan 8.280 nan 0.000 0.515 149 G N 2.010 110.827 108.800 0.029 0.000 2.750 149 G HA2 0.299 4.258 3.960 -0.000 0.000 0.298 149 G HA3 0.299 4.258 3.960 -0.000 0.000 0.298 149 G C 0.291 175.185 174.900 -0.009 0.000 1.412 149 G CA -0.776 44.325 45.100 0.002 0.000 1.078 149 G HN 0.504 nan 8.290 nan 0.000 0.573 150 I N -0.154 120.372 120.570 -0.074 0.000 2.185 150 I HA -0.247 3.922 4.170 -0.000 0.000 0.246 150 I C 1.916 177.904 176.117 -0.216 0.000 1.088 150 I CA 1.996 63.157 61.300 -0.233 0.000 1.347 150 I CB 0.033 37.810 38.000 -0.371 0.000 1.041 150 I HN 0.653 nan 8.210 nan 0.000 0.415 151 W N -0.355 121.072 121.300 0.211 0.000 2.842 151 W HA -0.001 4.659 4.660 -0.000 0.000 0.267 151 W C 2.763 179.407 176.519 0.208 0.000 1.219 151 W CA 0.719 58.182 57.345 0.197 0.000 1.458 151 W CB -0.462 29.076 29.460 0.130 0.000 1.006 151 W HN 0.043 nan 8.180 nan 0.000 0.603 152 T N -1.898 112.882 114.554 0.376 0.000 2.962 152 T HA -0.263 4.087 4.350 -0.000 0.000 0.270 152 T C 1.612 176.514 174.700 0.336 0.000 1.088 152 T CA 1.679 63.954 62.100 0.292 0.000 1.127 152 T CB -0.637 68.293 68.868 0.104 0.000 0.883 152 T HN 0.342 nan 8.240 nan 0.000 0.493 153 H N 1.094 120.275 119.070 0.184 0.000 2.512 153 H HA 0.229 4.785 4.556 -0.000 0.000 0.279 153 H C 1.905 177.395 175.328 0.269 0.000 0.999 153 H CA 0.301 56.487 56.048 0.229 0.000 1.283 153 H CB -0.535 29.349 29.762 0.202 0.000 1.421 153 H HN 0.358 nan 8.280 nan 0.000 0.554 154 L N 0.593 121.800 121.223 -0.025 0.000 2.179 154 L HA -0.073 4.267 4.340 -0.000 0.000 0.208 154 L C 1.826 178.782 176.870 0.143 0.000 1.096 154 L CA 1.065 55.873 54.840 -0.053 0.000 0.779 154 L CB -0.236 41.853 42.059 0.051 0.000 0.922 154 L HN 0.142 nan 8.230 nan 0.000 0.443 155 D N -0.521 120.022 120.400 0.239 0.000 2.144 155 D HA -0.221 4.419 4.640 -0.000 0.000 0.200 155 D C 1.788 178.237 176.300 0.249 0.000 0.978 155 D CA 0.972 55.111 54.000 0.231 0.000 0.833 155 D CB -0.169 40.779 40.800 0.247 0.000 0.961 155 D HN 0.408 nan 8.370 nan 0.000 0.470 156 W N 1.631 123.002 121.300 0.119 0.000 2.363 156 W HA -0.189 4.471 4.660 -0.000 0.000 0.296 156 W C 1.923 178.479 176.519 0.061 0.000 1.212 156 W CA 1.045 58.463 57.345 0.122 0.000 1.260 156 W CB -0.129 29.442 29.460 0.185 0.000 1.131 156 W HN -0.250 nan 8.180 nan 0.000 0.530 157 V N -0.005 120.048 119.914 0.231 0.000 2.358 157 V HA -0.308 3.812 4.120 -0.000 0.000 0.246 157 V C 2.458 178.432 176.094 -0.201 0.000 1.047 157 V CA 2.156 64.422 62.300 -0.057 0.000 1.035 157 V CB -1.332 30.499 31.823 0.014 0.000 0.658 157 V HN 0.308 nan 8.190 nan 0.000 0.452 158 S N 0.321 115.991 115.700 -0.051 0.000 2.355 158 S HA -0.190 4.280 4.470 -0.000 0.000 0.222 158 S C 1.933 176.556 174.600 0.038 0.000 1.031 158 S CA 1.757 59.958 58.200 0.002 0.000 0.993 158 S CB -0.403 62.884 63.200 0.146 0.000 0.859 158 S HN 0.668 nan 8.310 nan 0.000 0.453 159 N N 0.826 119.533 118.700 0.011 0.000 2.142 159 N HA -0.047 4.693 4.740 -0.000 0.000 0.186 159 N C 1.821 177.271 175.510 -0.101 0.000 1.023 159 N CA 1.723 54.780 53.050 0.011 0.000 0.852 159 N CB -1.217 37.274 38.487 0.006 0.000 0.998 159 N HN 0.407 nan 8.380 nan 0.000 0.424 160 T N 0.588 114.946 114.554 -0.327 0.000 2.708 160 T HA -0.089 4.261 4.350 -0.000 0.000 0.266 160 T C 1.958 176.551 174.700 -0.178 0.000 1.037 160 T CA 1.515 63.399 62.100 -0.360 0.000 1.146 160 T CB -0.800 67.551 68.868 -0.861 0.000 0.865 160 T HN 0.386 nan 8.240 nan 0.000 0.435 161 G N 0.551 109.129 108.800 -0.369 0.000 2.545 161 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.217 161 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.217 161 G C 1.137 176.024 174.900 -0.021 0.000 1.218 161 G CA 0.807 45.679 45.100 -0.381 0.000 0.787 161 G HN 0.503 nan 8.290 nan 0.000 0.571 162 Y N 1.513 121.845 120.300 0.053 0.000 2.651 162 Y HA -0.014 4.536 4.550 -0.000 0.000 0.296 162 Y C 3.113 179.034 175.900 0.034 0.000 1.150 162 Y CA 1.110 59.255 58.100 0.075 0.000 1.348 162 Y CB -0.672 37.803 38.460 0.024 0.000 0.983 162 Y HN 0.120 nan 8.280 nan 0.000 0.555 163 T N -1.246 113.352 114.554 0.073 0.000 2.962 163 T HA -0.170 4.180 4.350 -0.000 0.000 0.270 163 T C 0.102 174.534 174.700 -0.446 0.000 1.088 163 T CA 1.245 63.206 62.100 -0.232 0.000 1.127 163 T CB -0.356 68.262 68.868 -0.416 0.000 0.883 163 T HN 0.345 nan 8.240 nan 0.000 0.493 164 Y N 0.589 121.026 120.300 0.229 0.000 2.669 164 Y HA 0.499 5.049 4.550 -0.000 0.000 0.302 164 Y C 1.376 177.468 175.900 0.319 0.000 1.000 164 Y CA -0.675 57.588 58.100 0.271 0.000 1.222 164 Y CB -0.058 38.634 38.460 0.386 0.000 1.209 164 Y HN 0.246 nan 8.280 nan 0.000 0.571 165 G N 1.268 110.274 108.800 0.343 0.000 2.552 165 G HA2 -0.368 3.592 3.960 -0.000 0.000 0.265 165 G HA3 -0.368 3.592 3.960 -0.000 0.000 0.265 165 G C -0.253 174.879 174.900 0.386 0.000 1.234 165 G CA -0.191 45.116 45.100 0.345 0.000 0.944 165 G HN 0.438 nan 8.290 nan 0.000 0.568 166 N N 0.923 119.849 118.700 0.377 0.000 2.405 166 N HA 0.315 5.055 4.740 -0.000 0.000 0.260 166 N C 0.917 176.603 175.510 0.293 0.000 1.152 166 N CA -0.257 52.968 53.050 0.290 0.000 0.948 166 N CB 0.210 38.929 38.487 0.388 0.000 1.111 166 N HN 0.440 nan 8.380 nan 0.000 0.485 167 F N 3.281 123.181 119.950 -0.082 0.000 2.494 167 F HA -0.055 4.471 4.527 -0.000 0.000 0.298 167 F C 1.676 177.302 175.800 -0.290 0.000 1.106 167 F CA 1.002 58.907 58.000 -0.158 0.000 1.452 167 F CB -0.113 38.663 39.000 -0.373 0.000 1.085 167 F HN 0.747 nan 8.300 nan 0.000 0.569 168 H N -2.721 116.271 119.070 -0.129 0.000 2.489 168 H HA -0.215 4.341 4.556 -0.000 0.000 0.295 168 H C 1.300 176.429 175.328 -0.331 0.000 1.082 168 H CA 1.229 57.156 56.048 -0.201 0.000 1.295 168 H CB -0.085 29.532 29.762 -0.242 0.000 1.380 168 H HN 0.284 nan 8.280 nan 0.000 0.548 169 Y N 0.268 120.568 120.300 0.000 0.000 2.546 169 Y HA -0.054 4.496 4.550 -0.000 0.000 0.287 169 Y C 1.194 177.050 175.900 -0.074 0.000 1.158 169 Y CA -0.091 58.061 58.100 0.087 0.000 1.307 169 Y CB 0.022 38.648 38.460 0.276 0.000 1.036 169 Y HN 0.153 nan 8.280 nan 0.000 0.532 170 N N 2.867 121.146 118.700 -0.701 0.000 2.427 170 N HA -0.033 4.707 4.740 -0.000 0.000 0.269 170 N C -1.751 173.250 175.510 -0.848 0.000 1.235 170 N CA -1.144 50.900 53.050 -1.678 0.000 0.934 170 N CB 1.023 38.160 38.487 -2.251 0.000 1.121 170 N HN 0.083 nan 8.380 nan 0.000 0.480 171 P HA -0.159 nan 4.420 nan 0.000 0.216 171 P C 0.769 177.855 177.300 -0.358 0.000 1.150 171 P CA 1.239 64.085 63.100 -0.423 0.000 0.837 171 P CB 0.187 31.448 31.700 -0.733 0.000 0.786 172 A N -0.659 121.890 122.820 -0.451 0.000 2.014 172 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 172 A C 2.395 179.917 177.584 -0.103 0.000 1.163 172 A CA 1.046 52.974 52.037 -0.182 0.000 0.652 172 A CB -1.765 17.159 19.000 -0.128 0.000 0.808 172 A HN 0.229 nan 8.150 nan 0.000 0.449 173 H N -0.270 118.615 119.070 -0.309 0.000 2.389 173 H HA -0.019 4.537 4.556 -0.000 0.000 0.299 173 H C 1.888 177.117 175.328 -0.165 0.000 1.081 173 H CA 1.824 57.761 56.048 -0.184 0.000 1.345 173 H CB -0.078 29.520 29.762 -0.273 0.000 1.393 173 H HN 0.479 nan 8.280 nan 0.000 0.520 174 M N -0.063 119.457 119.600 -0.134 0.000 2.132 174 M HA -0.135 4.345 4.480 -0.000 0.000 0.263 174 M C 2.534 178.676 176.300 -0.263 0.000 1.065 174 M CA 1.376 56.562 55.300 -0.189 0.000 1.122 174 M CB -0.126 32.398 32.600 -0.127 0.000 1.365 174 M HN 0.195 nan 8.290 nan 0.000 0.411 175 I N 0.200 120.603 120.570 -0.279 0.000 2.202 175 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 175 I C 2.798 178.748 176.117 -0.277 0.000 1.091 175 I CA 1.106 62.155 61.300 -0.419 0.000 1.368 175 I CB -0.657 36.954 38.000 -0.648 0.000 1.058 175 I HN 0.247 nan 8.210 nan 0.000 0.410 176 A N 1.414 124.193 122.820 -0.067 0.000 1.892 176 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 176 A C 2.322 179.965 177.584 0.099 0.000 1.188 176 A CA 1.757 53.889 52.037 0.160 0.000 0.631 176 A CB -0.952 18.161 19.000 0.189 0.000 0.822 176 A HN 0.387 nan 8.150 nan 0.000 0.447 177 I N 0.640 121.120 120.570 -0.150 0.000 2.163 177 I HA -0.296 3.874 4.170 -0.000 0.000 0.243 177 I C 2.932 178.766 176.117 -0.471 0.000 1.085 177 I CA 1.835 62.911 61.300 -0.372 0.000 1.347 177 I CB -0.522 37.116 38.000 -0.603 0.000 1.044 177 I HN 0.563 nan 8.210 nan 0.000 0.408 178 S N 1.005 116.463 115.700 -0.404 0.000 2.400 178 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 178 S C 1.923 176.383 174.600 -0.234 0.000 1.025 178 S CA 1.146 59.139 58.200 -0.345 0.000 0.993 178 S CB -0.798 62.155 63.200 -0.412 0.000 0.808 178 S HN 0.305 nan 8.310 nan 0.000 0.478 179 F N 0.881 120.753 119.950 -0.130 0.000 2.163 179 F HA 0.248 4.775 4.527 -0.000 0.000 0.297 179 F C 1.978 177.733 175.800 -0.075 0.000 1.094 179 F CA 0.009 57.942 58.000 -0.111 0.000 1.290 179 F CB -0.893 38.011 39.000 -0.161 0.000 1.017 179 F HN 0.151 nan 8.300 nan 0.000 0.483 180 F N -0.733 119.288 119.950 0.119 0.000 2.134 180 F HA -0.208 4.319 4.527 -0.000 0.000 0.299 180 F C 2.435 178.388 175.800 0.256 0.000 1.097 180 F CA 1.489 59.561 58.000 0.121 0.000 1.264 180 F CB -1.083 37.928 39.000 0.017 0.000 1.001 180 F HN -0.067 nan 8.300 nan 0.000 0.479 181 F N -0.731 119.349 119.950 0.216 0.000 2.163 181 F HA -0.195 4.331 4.527 -0.000 0.000 0.297 181 F C 2.358 178.207 175.800 0.083 0.000 1.094 181 F CA 1.099 59.165 58.000 0.110 0.000 1.290 181 F CB -0.822 38.203 39.000 0.042 0.000 1.017 181 F HN -0.153 nan 8.300 nan 0.000 0.483 182 T N -0.621 114.094 114.554 0.268 0.000 2.915 182 T HA -0.185 4.165 4.350 -0.000 0.000 0.269 182 T C 1.408 176.207 174.700 0.165 0.000 1.071 182 T CA 1.344 63.545 62.100 0.168 0.000 1.132 182 T CB -0.491 68.443 68.868 0.111 0.000 0.878 182 T HN 0.225 nan 8.240 nan 0.000 0.479 183 N N 1.712 120.522 118.700 0.184 0.000 2.080 183 N HA -0.050 4.690 4.740 -0.000 0.000 0.189 183 N C 2.022 177.617 175.510 0.141 0.000 1.036 183 N CA 1.479 54.612 53.050 0.139 0.000 0.846 183 N CB -0.472 38.082 38.487 0.113 0.000 1.015 183 N HN 0.296 nan 8.380 nan 0.000 0.423 184 A N 0.265 123.192 122.820 0.178 0.000 1.978 184 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 184 A C 2.108 179.756 177.584 0.107 0.000 1.170 184 A CA 1.499 53.622 52.037 0.144 0.000 0.636 184 A CB -0.898 18.197 19.000 0.158 0.000 0.810 184 A HN 0.476 nan 8.150 nan 0.000 0.448 185 L N -0.424 120.865 121.223 0.109 0.000 2.072 185 L HA 0.079 4.419 4.340 -0.000 0.000 0.205 185 L C 2.495 179.430 176.870 0.108 0.000 1.079 185 L CA 2.207 57.101 54.840 0.089 0.000 0.752 185 L CB -1.222 40.886 42.059 0.083 0.000 0.906 185 L HN 0.287 nan 8.230 nan 0.000 0.436 186 A N -0.152 122.739 122.820 0.117 0.000 1.877 186 A HA -0.195 4.125 4.320 -0.000 0.000 0.216 186 A C 2.281 179.938 177.584 0.121 0.000 1.186 186 A CA 1.954 54.066 52.037 0.124 0.000 0.620 186 A CB -1.171 17.886 19.000 0.096 0.000 0.822 186 A HN 0.512 nan 8.150 nan 0.000 0.443 187 L N -0.139 121.148 121.223 0.106 0.000 2.042 187 L HA -0.136 4.204 4.340 -0.000 0.000 0.210 187 L C 2.672 179.607 176.870 0.108 0.000 1.076 187 L CA 2.293 57.200 54.840 0.111 0.000 0.749 187 L CB -0.854 41.263 42.059 0.096 0.000 0.893 187 L HN 0.375 nan 8.230 nan 0.000 0.432 188 A N -0.564 122.312 122.820 0.092 0.000 1.858 188 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 188 A C 2.304 179.940 177.584 0.087 0.000 1.190 188 A CA 2.046 54.127 52.037 0.073 0.000 0.617 188 A CB -0.982 18.055 19.000 0.062 0.000 0.827 188 A HN 0.482 nan 8.150 nan 0.000 0.443 189 L N -1.501 119.799 121.223 0.127 0.000 1.989 189 L HA -0.266 4.074 4.340 -0.000 0.000 0.211 189 L C 2.735 179.705 176.870 0.168 0.000 1.071 189 L CA 2.065 57.009 54.840 0.173 0.000 0.749 189 L CB -0.706 41.503 42.059 0.249 0.000 0.890 189 L HN 0.673 nan 8.230 nan 0.000 0.431 190 H N -0.048 119.048 119.070 0.044 0.000 2.267 190 H HA -0.160 4.396 4.556 -0.000 0.000 0.297 190 H C 2.027 177.348 175.328 -0.012 0.000 1.080 190 H CA 1.812 57.843 56.048 -0.028 0.000 1.278 190 H CB -0.673 29.025 29.762 -0.107 0.000 1.365 190 H HN 0.253 nan 8.280 nan 0.000 0.489 191 G N -0.110 108.618 108.800 -0.120 0.000 2.476 191 G HA2 -0.313 3.646 3.960 -0.000 0.000 0.218 191 G HA3 -0.313 3.646 3.960 -0.000 0.000 0.218 191 G C 1.915 176.737 174.900 -0.129 0.000 1.164 191 G CA 1.495 46.494 45.100 -0.167 0.000 0.768 191 G HN 0.666 nan 8.290 nan 0.000 0.560 192 A N -0.038 122.749 122.820 -0.054 0.000 2.015 192 A HA 0.243 4.563 4.320 -0.000 0.000 0.219 192 A C 2.415 179.953 177.584 -0.078 0.000 1.163 192 A CA 1.010 53.019 52.037 -0.048 0.000 0.646 192 A CB -0.246 18.753 19.000 -0.002 0.000 0.806 192 A HN 0.375 nan 8.150 nan 0.000 0.448 193 L N -0.715 120.475 121.223 -0.055 0.000 2.044 193 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 193 L C 2.527 179.343 176.870 -0.090 0.000 1.075 193 L CA 0.972 55.782 54.840 -0.050 0.000 0.747 193 L CB -0.344 41.755 42.059 0.065 0.000 0.903 193 L HN 0.254 nan 8.230 nan 0.000 0.435 194 V N -0.437 119.393 119.914 -0.140 0.000 2.295 194 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 194 V C 2.383 178.417 176.094 -0.100 0.000 1.049 194 V CA 1.280 63.505 62.300 -0.124 0.000 1.024 194 V CB -0.458 31.246 31.823 -0.198 0.000 0.648 194 V HN 0.250 nan 8.190 nan 0.000 0.447 195 L N 1.217 122.375 121.223 -0.109 0.000 2.046 195 L HA -0.128 4.211 4.340 -0.000 0.000 0.208 195 L C 2.730 179.546 176.870 -0.090 0.000 1.077 195 L CA 2.428 57.217 54.840 -0.086 0.000 0.747 195 L CB -1.405 40.608 42.059 -0.077 0.000 0.896 195 L HN 0.601 nan 8.230 nan 0.000 0.432 196 S N -1.346 114.284 115.700 -0.117 0.000 2.474 196 S HA -0.025 4.445 4.470 -0.000 0.000 0.235 196 S C 1.915 176.433 174.600 -0.137 0.000 0.997 196 S CA 0.715 58.828 58.200 -0.144 0.000 0.949 196 S CB -0.267 62.796 63.200 -0.227 0.000 0.766 196 S HN 0.318 nan 8.310 nan 0.000 0.517 197 A N 1.309 124.064 122.820 -0.108 0.000 1.956 197 A HA 0.710 5.030 4.320 -0.000 0.000 0.212 197 A C 2.355 179.902 177.584 -0.062 0.000 1.188 197 A CA 0.725 52.713 52.037 -0.081 0.000 0.675 197 A CB -1.047 17.927 19.000 -0.043 0.000 0.845 197 A HN 0.741 nan 8.150 nan 0.000 0.455 198 A N -0.080 122.707 122.820 -0.055 0.000 2.067 198 A HA 0.034 4.354 4.320 -0.000 0.000 0.217 198 A C 0.743 178.301 177.584 -0.044 0.000 1.156 198 A CA 0.725 52.737 52.037 -0.042 0.000 0.683 198 A CB -0.163 18.814 19.000 -0.038 0.000 0.808 198 A HN 0.466 nan 8.150 nan 0.000 0.455 199 N N 0.894 119.561 118.700 -0.055 0.000 2.844 199 N HA 0.233 4.972 4.740 -0.000 0.000 0.268 199 N C -2.925 172.547 175.510 -0.063 0.000 1.574 199 N CA -0.836 52.184 53.050 -0.051 0.000 0.838 199 N CB 1.270 39.729 38.487 -0.046 0.000 1.177 199 N HN 0.369 nan 8.380 nan 0.000 0.495 200 P HA 0.095 nan 4.420 nan 0.000 0.293 200 P C -0.130 177.133 177.300 -0.062 0.000 1.298 200 P CA -0.191 62.861 63.100 -0.080 0.000 0.757 200 P CB 1.156 32.803 31.700 -0.089 0.000 1.262 201 E N -0.066 120.097 120.200 -0.062 0.000 2.415 201 E HA -0.008 4.342 4.350 -0.000 0.000 0.263 201 E C 0.457 177.035 176.600 -0.037 0.000 0.995 201 E CA 0.001 56.375 56.400 -0.045 0.000 0.915 201 E CB 0.240 29.916 29.700 -0.040 0.000 0.951 201 E HN 0.269 nan 8.360 nan 0.000 0.449 202 K N 1.199 121.581 120.400 -0.029 0.000 2.569 202 K HA -0.134 4.186 4.320 -0.000 0.000 0.280 202 K C 0.950 177.537 176.600 -0.021 0.000 0.984 202 K CA 1.235 57.508 56.287 -0.023 0.000 1.064 202 K CB 0.007 32.496 32.500 -0.018 0.000 0.866 202 K HN 0.754 nan 8.250 nan 0.000 0.492 203 G N 2.920 111.708 108.800 -0.019 0.000 2.258 203 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.233 203 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.233 203 G C -0.105 174.784 174.900 -0.019 0.000 1.006 203 G CA 0.297 45.388 45.100 -0.016 0.000 0.620 203 G HN 0.595 nan 8.290 nan 0.000 0.511 204 K N 1.006 121.390 120.400 -0.026 0.000 2.098 204 K HA 0.525 4.845 4.320 -0.000 0.000 0.244 204 K C 0.335 176.916 176.600 -0.031 0.000 1.014 204 K CA -0.482 55.786 56.287 -0.032 0.000 0.917 204 K CB 0.857 33.328 32.500 -0.048 0.000 1.072 204 K HN 0.428 nan 8.250 nan 0.000 0.477 205 E N 1.086 121.268 120.200 -0.029 0.000 2.349 205 E HA 0.124 4.474 4.350 -0.000 0.000 0.262 205 E C -0.219 176.361 176.600 -0.034 0.000 1.088 205 E CA -0.395 55.992 56.400 -0.021 0.000 0.899 205 E CB 0.714 30.410 29.700 -0.006 0.000 1.044 205 E HN 0.281 nan 8.360 nan 0.000 0.420 206 M N 2.025 121.611 119.600 -0.024 0.000 2.250 206 M HA 0.005 4.485 4.480 -0.000 0.000 0.337 206 M C 0.290 176.574 176.300 -0.026 0.000 1.161 206 M CA 0.246 55.529 55.300 -0.028 0.000 1.088 206 M CB 0.180 32.772 32.600 -0.013 0.000 1.639 206 M HN 0.175 nan 8.290 nan 0.000 0.447 207 R N 1.229 121.699 120.500 -0.050 0.000 2.615 207 R HA 0.313 4.653 4.340 -0.000 0.000 0.270 207 R C 0.217 176.578 176.300 0.101 0.000 1.081 207 R CA -0.413 55.661 56.100 -0.044 0.000 1.154 207 R CB -0.354 29.854 30.300 -0.153 0.000 1.063 207 R HN 0.771 nan 8.270 nan 0.000 0.519 208 T N -2.267 112.463 114.554 0.295 0.000 2.899 208 T HA 0.280 4.630 4.350 -0.000 0.000 0.284 208 T C -1.818 172.967 174.700 0.141 0.000 1.004 208 T CA -1.824 60.386 62.100 0.183 0.000 1.043 208 T CB 1.378 70.333 68.868 0.145 0.000 1.013 208 T HN 0.166 nan 8.240 nan 0.000 0.518 209 P HA -0.028 nan 4.420 nan 0.000 0.221 209 P C 0.911 178.251 177.300 0.067 0.000 1.145 209 P CA 0.767 63.906 63.100 0.066 0.000 0.795 209 P CB 0.072 31.797 31.700 0.042 0.000 0.775 210 D N -2.143 118.278 120.400 0.035 0.000 2.183 210 D HA -0.130 4.510 4.640 -0.000 0.000 0.203 210 D C 1.812 178.116 176.300 0.007 0.000 0.969 210 D CA 1.008 55.003 54.000 -0.008 0.000 0.842 210 D CB -0.471 40.280 40.800 -0.081 0.000 0.957 210 D HN 0.324 nan 8.370 nan 0.000 0.484 211 H N 1.004 120.113 119.070 0.064 0.000 2.353 211 H HA -0.075 4.481 4.556 -0.000 0.000 0.300 211 H C 2.034 177.437 175.328 0.125 0.000 1.090 211 H CA 1.090 57.187 56.048 0.082 0.000 1.327 211 H CB 0.134 29.927 29.762 0.050 0.000 1.383 211 H HN 0.361 nan 8.280 nan 0.000 0.508 212 E N 0.582 120.917 120.200 0.225 0.000 2.077 212 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 212 E C 1.429 178.176 176.600 0.246 0.000 0.989 212 E CA 1.172 57.688 56.400 0.193 0.000 0.800 212 E CB 0.211 29.981 29.700 0.115 0.000 0.746 212 E HN 0.368 nan 8.360 nan 0.000 0.452 213 D N -0.152 120.360 120.400 0.185 0.000 2.097 213 D HA -0.108 4.531 4.640 -0.000 0.000 0.197 213 D C 1.974 178.410 176.300 0.227 0.000 0.984 213 D CA 1.628 55.748 54.000 0.199 0.000 0.826 213 D CB -0.480 40.392 40.800 0.119 0.000 0.973 213 D HN 0.191 nan 8.370 nan 0.000 0.460 214 T N 0.757 115.416 114.554 0.176 0.000 2.665 214 T HA -0.207 4.143 4.350 -0.000 0.000 0.268 214 T C 1.762 176.571 174.700 0.181 0.000 1.035 214 T CA 0.951 63.139 62.100 0.146 0.000 1.151 214 T CB -0.514 68.432 68.868 0.131 0.000 0.862 214 T HN 0.125 nan 8.240 nan 0.000 0.438 215 F N 0.447 120.472 119.950 0.125 0.000 2.206 215 F HA 0.073 4.600 4.527 -0.000 0.000 0.298 215 F C 1.845 177.721 175.800 0.127 0.000 1.090 215 F CA 0.660 58.727 58.000 0.112 0.000 1.323 215 F CB -0.277 38.794 39.000 0.119 0.000 1.028 215 F HN 0.120 nan 8.300 nan 0.000 0.492 216 F N 0.984 121.064 119.950 0.218 0.000 2.186 216 F HA -0.081 4.445 4.527 -0.000 0.000 0.299 216 F C 2.601 178.419 175.800 0.030 0.000 1.090 216 F CA 1.641 59.724 58.000 0.137 0.000 1.307 216 F CB -0.504 38.584 39.000 0.146 0.000 1.019 216 F HN -0.147 nan 8.300 nan 0.000 0.489 217 R N 0.075 120.587 120.500 0.019 0.000 2.153 217 R HA -0.104 4.236 4.340 -0.000 0.000 0.218 217 R C 1.482 177.664 176.300 -0.197 0.000 1.072 217 R CA 1.439 57.479 56.100 -0.100 0.000 0.990 217 R CB -0.383 29.922 30.300 0.008 0.000 0.889 217 R HN 0.192 nan 8.270 nan 0.000 0.452 218 D N 0.309 120.584 120.400 -0.207 0.000 2.348 218 D HA -0.078 4.562 4.640 -0.000 0.000 0.216 218 D C 1.557 177.663 176.300 -0.323 0.000 0.970 218 D CA 0.746 54.590 54.000 -0.261 0.000 0.889 218 D CB 0.343 40.962 40.800 -0.303 0.000 0.912 218 D HN 0.333 nan 8.370 nan 0.000 0.524 219 L N -0.548 120.453 121.223 -0.370 0.000 2.349 219 L HA 0.030 4.370 4.340 -0.000 0.000 0.200 219 L C 2.096 178.791 176.870 -0.290 0.000 1.064 219 L CA 0.286 54.927 54.840 -0.332 0.000 0.821 219 L CB 0.369 42.237 42.059 -0.319 0.000 1.027 219 L HN -0.156 nan 8.230 nan 0.000 0.476 220 V N -1.079 118.596 119.914 -0.399 0.000 3.125 220 V HA 0.291 4.411 4.120 -0.000 0.000 0.249 220 V C 1.577 177.587 176.094 -0.140 0.000 1.113 220 V CA 1.108 63.233 62.300 -0.291 0.000 1.106 220 V CB 0.438 31.975 31.823 -0.476 0.000 0.768 220 V HN 0.639 nan 8.190 nan 0.000 0.468 221 G N -0.733 107.936 108.800 -0.218 0.000 2.284 221 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.216 221 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.216 221 G C -0.106 174.482 174.900 -0.520 0.000 1.009 221 G CA -0.002 44.901 45.100 -0.328 0.000 0.625 221 G HN 0.431 nan 8.290 nan 0.000 0.501 222 Y N 0.644 120.894 120.300 -0.083 0.000 2.536 222 Y HA 0.796 5.346 4.550 -0.000 0.000 0.347 222 Y C 0.381 176.340 175.900 0.098 0.000 1.000 222 Y CA -0.567 57.538 58.100 0.008 0.000 1.051 222 Y CB 2.066 40.546 38.460 0.033 0.000 1.259 222 Y HN 0.132 nan 8.280 nan 0.000 0.468 223 S N 1.536 117.420 115.700 0.307 0.000 2.541 223 S HA 0.470 4.940 4.470 -0.000 0.000 0.283 223 S C 0.317 175.109 174.600 0.320 0.000 1.196 223 S CA -0.420 57.995 58.200 0.358 0.000 1.062 223 S CB 0.526 63.852 63.200 0.210 0.000 1.009 223 S HN 0.785 nan 8.310 nan 0.000 0.502 224 I N 2.988 123.722 120.570 0.272 0.000 4.312 224 I HA 0.375 4.545 4.170 -0.000 0.000 0.324 224 I C 0.646 176.759 176.117 -0.007 0.000 1.298 224 I CA 0.703 62.069 61.300 0.111 0.000 1.231 224 I CB 0.054 38.107 38.000 0.089 0.000 1.152 224 I HN 0.914 nan 8.210 nan 0.000 0.421 225 G N 0.904 109.673 108.800 -0.051 0.000 2.733 225 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.686 225 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.686 225 G C 0.510 175.358 174.900 -0.087 0.000 1.373 225 G CA -0.020 45.052 45.100 -0.046 0.000 0.838 225 G HN 0.361 nan 8.290 nan 0.000 0.588 226 T N -0.905 113.631 114.554 -0.030 0.000 2.746 226 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 226 T C 2.507 177.265 174.700 0.096 0.000 1.039 226 T CA 2.212 64.330 62.100 0.030 0.000 1.142 226 T CB -0.152 68.761 68.868 0.074 0.000 0.866 226 T HN 1.301 nan 8.240 nan 0.000 0.444 227 L N 2.091 123.336 121.223 0.037 0.000 2.056 227 L HA 0.296 4.636 4.340 -0.000 0.000 0.207 227 L C 2.728 179.604 176.870 0.010 0.000 1.078 227 L CA 1.966 56.823 54.840 0.028 0.000 0.749 227 L CB -1.179 40.873 42.059 -0.011 0.000 0.901 227 L HN 0.396 nan 8.230 nan 0.000 0.433 228 G N -0.526 108.258 108.800 -0.026 0.000 2.432 228 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.219 228 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.219 228 G C 1.577 176.416 174.900 -0.102 0.000 1.135 228 G CA 0.913 45.985 45.100 -0.047 0.000 0.767 228 G HN 0.421 nan 8.290 nan 0.000 0.550 229 I N 0.198 120.645 120.570 -0.204 0.000 2.439 229 I HA -0.000 4.170 4.170 -0.000 0.000 0.251 229 I C 2.297 178.145 176.117 -0.447 0.000 1.139 229 I CA 1.079 62.154 61.300 -0.374 0.000 1.438 229 I CB -0.259 37.380 38.000 -0.601 0.000 1.085 229 I HN 0.242 nan 8.210 nan 0.000 0.427 230 H N -0.859 118.055 119.070 -0.259 0.000 2.470 230 H HA 0.063 4.619 4.556 -0.000 0.000 0.289 230 H C 2.250 177.498 175.328 -0.133 0.000 1.033 230 H CA 1.134 57.053 56.048 -0.215 0.000 1.331 230 H CB -0.062 29.593 29.762 -0.179 0.000 1.414 230 H HN 0.201 nan 8.280 nan 0.000 0.545 231 R N 0.185 120.676 120.500 -0.015 0.000 2.090 231 R HA -0.063 4.277 4.340 -0.000 0.000 0.228 231 R C 1.886 178.163 176.300 -0.039 0.000 1.110 231 R CA 0.560 56.649 56.100 -0.019 0.000 0.973 231 R CB -0.201 30.090 30.300 -0.016 0.000 0.869 231 R HN 0.224 nan 8.270 nan 0.000 0.440 232 L N 0.132 121.320 121.223 -0.058 0.000 2.017 232 L HA 0.021 4.361 4.340 -0.000 0.000 0.208 232 L C 2.046 178.888 176.870 -0.047 0.000 1.073 232 L CA 2.377 57.192 54.840 -0.042 0.000 0.745 232 L CB -1.109 40.930 42.059 -0.033 0.000 0.894 232 L HN 0.274 nan 8.230 nan 0.000 0.432 233 G N -0.454 108.300 108.800 -0.078 0.000 2.446 233 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 233 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 233 G C 1.586 176.454 174.900 -0.052 0.000 1.168 233 G CA 1.020 46.084 45.100 -0.059 0.000 0.771 233 G HN 0.419 nan 8.290 nan 0.000 0.551 234 L N 0.192 121.384 121.223 -0.051 0.000 2.093 234 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 234 L C 2.424 179.217 176.870 -0.128 0.000 1.085 234 L CA 1.144 55.946 54.840 -0.065 0.000 0.755 234 L CB -0.399 41.647 42.059 -0.022 0.000 0.904 234 L HN 0.145 nan 8.230 nan 0.000 0.435 235 L N -0.679 120.477 121.223 -0.111 0.000 1.994 235 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 235 L C 2.479 179.217 176.870 -0.220 0.000 1.071 235 L CA 2.019 56.767 54.840 -0.153 0.000 0.745 235 L CB -0.903 41.103 42.059 -0.088 0.000 0.892 235 L HN 0.350 nan 8.230 nan 0.000 0.431 236 L N -0.590 120.551 121.223 -0.137 0.000 1.989 236 L HA -0.259 4.081 4.340 -0.000 0.000 0.211 236 L C 2.839 179.569 176.870 -0.232 0.000 1.071 236 L CA 1.713 56.479 54.840 -0.123 0.000 0.749 236 L CB -0.855 41.230 42.059 0.043 0.000 0.890 236 L HN 0.354 nan 8.230 nan 0.000 0.431 237 S N 0.182 115.775 115.700 -0.179 0.000 2.359 237 S HA -0.166 4.304 4.470 -0.000 0.000 0.224 237 S C 2.012 176.445 174.600 -0.277 0.000 1.035 237 S CA 1.282 59.359 58.200 -0.205 0.000 1.018 237 S CB -0.249 62.887 63.200 -0.107 0.000 0.876 237 S HN 0.315 nan 8.310 nan 0.000 0.448 238 L N 0.909 121.941 121.223 -0.318 0.000 2.093 238 L HA -0.035 4.305 4.340 -0.000 0.000 0.208 238 L C 2.812 179.524 176.870 -0.264 0.000 1.085 238 L CA 1.300 55.892 54.840 -0.412 0.000 0.755 238 L CB -0.724 40.864 42.059 -0.785 0.000 0.904 238 L HN 0.327 nan 8.230 nan 0.000 0.435 239 S N 0.174 115.647 115.700 -0.377 0.000 2.382 239 S HA -0.154 4.316 4.470 -0.000 0.000 0.228 239 S C 2.232 176.724 174.600 -0.181 0.000 1.027 239 S CA 1.121 59.092 58.200 -0.382 0.000 0.991 239 S CB -0.269 62.297 63.200 -1.058 0.000 0.823 239 S HN 0.490 nan 8.310 nan 0.000 0.469 240 A N 1.299 123.903 122.820 -0.361 0.000 1.865 240 A HA -0.086 4.234 4.320 -0.000 0.000 0.217 240 A C 2.323 179.823 177.584 -0.141 0.000 1.191 240 A CA 1.793 53.622 52.037 -0.345 0.000 0.623 240 A CB -0.966 17.356 19.000 -1.131 0.000 0.826 240 A HN 0.362 nan 8.150 nan 0.000 0.444 241 V N -1.205 118.641 119.914 -0.113 0.000 2.626 241 V HA -0.181 3.939 4.120 -0.000 0.000 0.252 241 V C 2.227 178.413 176.094 0.154 0.000 1.067 241 V CA 1.795 64.157 62.300 0.103 0.000 1.081 241 V CB -0.988 30.918 31.823 0.138 0.000 0.686 241 V HN 0.616 nan 8.190 nan 0.000 0.468 242 F N 0.797 120.763 119.950 0.026 0.000 2.075 242 F HA -0.149 4.378 4.527 -0.000 0.000 0.297 242 F C 1.980 177.695 175.800 -0.142 0.000 1.113 242 F CA 1.666 59.626 58.000 -0.067 0.000 1.218 242 F CB -0.438 38.454 39.000 -0.180 0.000 0.984 242 F HN 0.152 nan 8.300 nan 0.000 0.472 243 F N 0.225 120.154 119.950 -0.036 0.000 2.365 243 F HA -0.103 4.424 4.527 -0.000 0.000 0.300 243 F C 2.567 178.314 175.800 -0.089 0.000 1.090 243 F CA 1.239 59.173 58.000 -0.110 0.000 1.408 243 F CB -0.929 38.136 39.000 0.109 0.000 1.060 243 F HN -0.070 nan 8.300 nan 0.000 0.534 244 S N -0.003 115.787 115.700 0.150 0.000 2.345 244 S HA -0.141 4.329 4.470 -0.000 0.000 0.220 244 S C 2.448 177.095 174.600 0.078 0.000 1.031 244 S CA 1.004 59.304 58.200 0.166 0.000 0.996 244 S CB -0.718 62.630 63.200 0.248 0.000 0.882 244 S HN 0.355 nan 8.310 nan 0.000 0.445 245 A N 1.424 124.243 122.820 -0.001 0.000 1.908 245 A HA -0.108 4.212 4.320 -0.000 0.000 0.218 245 A C 2.150 179.666 177.584 -0.114 0.000 1.181 245 A CA 1.552 53.568 52.037 -0.035 0.000 0.627 245 A CB -0.818 18.131 19.000 -0.085 0.000 0.818 245 A HN 0.408 nan 8.150 nan 0.000 0.445 246 L N 0.519 121.567 121.223 -0.291 0.000 2.017 246 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 246 L C 2.762 179.561 176.870 -0.119 0.000 1.073 246 L CA 2.460 57.121 54.840 -0.297 0.000 0.745 246 L CB -0.708 41.056 42.059 -0.492 0.000 0.894 246 L HN 0.688 nan 8.230 nan 0.000 0.432 247 C N -1.393 117.877 119.300 -0.051 0.000 2.419 247 C HA -0.091 4.369 4.460 -0.000 0.000 0.283 247 C C 2.369 177.405 174.990 0.077 0.000 1.373 247 C CA 0.440 59.433 59.018 -0.042 0.000 1.781 247 C CB -0.937 26.811 27.740 0.013 0.000 1.886 247 C HN 0.587 nan 8.230 nan 0.000 0.520 248 M N -0.109 119.557 119.600 0.110 0.000 2.545 248 M HA 0.216 4.696 4.480 -0.000 0.000 0.264 248 M C 1.988 178.354 176.300 0.110 0.000 1.155 248 M CA 0.719 56.111 55.300 0.155 0.000 1.162 248 M CB -0.960 31.744 32.600 0.173 0.000 1.330 248 M HN 0.410 nan 8.290 nan 0.000 0.479 249 I N 1.924 122.533 120.570 0.065 0.000 2.614 249 I HA -0.183 3.987 4.170 -0.000 0.000 0.258 249 I C 1.961 178.093 176.117 0.025 0.000 1.189 249 I CA 1.105 62.435 61.300 0.051 0.000 1.462 249 I CB -0.312 37.693 38.000 0.007 0.000 1.092 249 I HN 0.286 nan 8.210 nan 0.000 0.442 250 I N -3.729 116.858 120.570 0.028 0.000 3.462 250 I HA 0.122 4.292 4.170 -0.000 0.000 0.290 250 I C 0.476 176.618 176.117 0.042 0.000 1.236 250 I CA 0.100 61.418 61.300 0.030 0.000 1.418 250 I CB -0.979 37.050 38.000 0.048 0.000 1.102 250 I HN -0.109 nan 8.210 nan 0.000 0.441 251 T N 3.164 117.774 114.554 0.093 0.000 2.738 251 T HA 0.427 4.777 4.350 -0.000 0.000 0.293 251 T C 1.043 175.666 174.700 -0.129 0.000 0.913 251 T CA 0.709 62.804 62.100 -0.007 0.000 1.103 251 T CB 0.657 69.586 68.868 0.103 0.000 0.880 251 T HN 0.718 nan 8.240 nan 0.000 0.526 252 G N 3.003 111.683 108.800 -0.200 0.000 2.141 252 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.242 252 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.242 252 G C 0.789 175.660 174.900 -0.049 0.000 0.982 252 G CA 0.698 45.793 45.100 -0.007 0.000 0.662 252 G HN 0.896 nan 8.290 nan 0.000 0.527 253 T N -2.385 112.038 114.554 -0.219 0.000 3.075 253 T HA 0.442 4.792 4.350 -0.000 0.000 0.251 253 T C 2.117 176.699 174.700 -0.198 0.000 0.979 253 T CA 1.145 63.197 62.100 -0.080 0.000 1.033 253 T CB -0.128 68.719 68.868 -0.036 0.000 1.104 253 T HN 1.160 nan 8.240 nan 0.000 0.473 254 I N -4.275 116.043 120.570 -0.420 0.000 4.557 254 I HA 0.540 4.710 4.170 -0.000 0.000 0.333 254 I C -0.083 175.696 176.117 -0.563 0.000 1.332 254 I CA -0.887 60.205 61.300 -0.347 0.000 1.240 254 I CB 0.975 38.934 38.000 -0.067 0.000 1.312 254 I HN 0.206 nan 8.210 nan 0.000 0.457 255 W N 1.872 122.564 121.300 -1.014 0.000 2.683 255 W HA 0.417 5.077 4.660 -0.000 0.000 0.329 255 W C -1.534 174.363 176.519 -1.036 0.000 1.037 255 W CA -0.613 56.178 57.345 -0.924 0.000 1.232 255 W CB 1.964 30.852 29.460 -0.952 0.000 1.390 255 W HN -0.000 nan 8.180 nan 0.000 0.465 256 F N 1.469 120.883 119.950 -0.894 0.000 2.789 256 F HA 0.160 4.687 4.527 -0.000 0.000 0.320 256 F C 0.630 176.144 175.800 -0.477 0.000 1.079 256 F CA -0.194 57.537 58.000 -0.449 0.000 1.205 256 F CB 0.019 38.834 39.000 -0.308 0.000 1.046 256 F HN 0.015 nan 8.300 nan 0.000 0.586 257 D N -0.172 119.739 120.400 -0.815 0.000 2.506 257 D HA 0.182 4.822 4.640 -0.000 0.000 0.272 257 D C -0.045 176.285 176.300 0.049 0.000 1.214 257 D CA -0.406 53.380 54.000 -0.357 0.000 1.067 257 D CB 0.340 40.910 40.800 -0.384 0.000 1.117 257 D HN -0.023 nan 8.370 nan 0.000 0.578 258 Q N -0.045 119.878 119.800 0.205 0.000 2.289 258 Q HA -0.023 4.317 4.340 -0.000 0.000 0.273 258 Q C 0.385 176.736 176.000 0.586 0.000 1.029 258 Q CA 0.165 56.188 55.803 0.367 0.000 0.896 258 Q CB 0.581 29.473 28.738 0.257 0.000 1.182 258 Q HN 0.571 nan 8.270 nan 0.000 0.385 259 W N 2.012 123.660 121.300 0.580 0.000 2.321 259 W HA -0.239 4.421 4.660 -0.000 0.000 0.285 259 W C 1.984 178.709 176.519 0.344 0.000 1.213 259 W CA 0.860 58.393 57.345 0.313 0.000 1.205 259 W CB -0.004 29.448 29.460 -0.012 0.000 1.134 259 W HN 0.551 nan 8.180 nan 0.000 0.549 260 V N 0.602 120.796 119.914 0.468 0.000 2.594 260 V HA -0.256 3.864 4.120 -0.000 0.000 0.253 260 V C 1.635 177.949 176.094 0.366 0.000 1.069 260 V CA 2.327 64.710 62.300 0.138 0.000 1.082 260 V CB -0.460 31.050 31.823 -0.521 0.000 0.680 260 V HN 0.041 nan 8.190 nan 0.000 0.469 261 D N -0.920 119.742 120.400 0.436 0.000 2.218 261 D HA -0.217 4.423 4.640 -0.000 0.000 0.204 261 D C 1.596 178.206 176.300 0.516 0.000 0.976 261 D CA 1.443 55.705 54.000 0.435 0.000 0.853 261 D CB -0.309 40.758 40.800 0.446 0.000 0.939 261 D HN 0.781 nan 8.370 nan 0.000 0.481 262 W N 0.598 122.082 121.300 0.306 0.000 2.350 262 W HA -0.202 4.458 4.660 -0.000 0.000 0.289 262 W C 1.067 177.650 176.519 0.106 0.000 1.215 262 W CA 0.944 58.263 57.345 -0.044 0.000 1.236 262 W CB -0.543 28.536 29.460 -0.636 0.000 1.130 262 W HN -0.022 nan 8.180 nan 0.000 0.541 263 W N 0.811 122.274 121.300 0.272 0.000 3.216 263 W HA -0.023 4.637 4.660 -0.000 0.000 0.247 263 W C 2.070 178.517 176.519 -0.121 0.000 1.326 263 W CA 0.228 57.592 57.345 0.033 0.000 1.564 263 W CB -0.682 28.854 29.460 0.127 0.000 1.113 263 W HN -0.084 nan 8.180 nan 0.000 0.722 264 Q N 0.158 120.015 119.800 0.095 0.000 2.187 264 Q HA -0.140 4.200 4.340 -0.000 0.000 0.199 264 Q C 2.196 178.180 176.000 -0.027 0.000 0.957 264 Q CA 1.271 57.109 55.803 0.058 0.000 0.857 264 Q CB -1.059 27.746 28.738 0.112 0.000 0.929 264 Q HN 0.710 nan 8.270 nan 0.000 0.453 265 W N -0.623 120.596 121.300 -0.135 0.000 2.387 265 W HA -0.182 4.478 4.660 -0.000 0.000 0.272 265 W C 1.283 177.802 176.519 -0.001 0.000 1.224 265 W CA 0.411 57.665 57.345 -0.152 0.000 1.210 265 W CB -1.040 28.207 29.460 -0.354 0.000 1.125 265 W HN 0.260 nan 8.180 nan 0.000 0.572 266 W N 1.679 122.309 121.300 -1.116 0.000 2.683 266 W HA 0.007 4.667 4.660 -0.000 0.000 0.267 266 W C 1.708 178.100 176.519 -0.212 0.000 1.243 266 W CA 0.914 57.682 57.345 -0.963 0.000 1.380 266 W CB -0.475 28.271 29.460 -1.189 0.000 1.063 266 W HN -0.245 nan 8.180 nan 0.000 0.599 267 V N 1.896 121.774 119.914 -0.060 0.000 2.591 267 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 267 V C 1.777 177.847 176.094 -0.041 0.000 1.053 267 V CA 1.440 63.692 62.300 -0.081 0.000 1.068 267 V CB -0.564 31.244 31.823 -0.025 0.000 0.689 267 V HN -0.100 nan 8.190 nan 0.000 0.462 268 K N 0.722 121.080 120.400 -0.070 0.000 2.627 268 K HA 0.269 4.589 4.320 -0.000 0.000 0.212 268 K C 0.115 176.584 176.600 -0.218 0.000 1.041 268 K CA 0.025 56.258 56.287 -0.090 0.000 1.205 268 K CB -0.296 32.177 32.500 -0.044 0.000 0.936 268 K HN 0.381 nan 8.250 nan 0.000 0.489 269 L N 1.519 122.502 121.223 -0.400 0.000 2.380 269 L HA 0.064 4.404 4.340 -0.000 0.000 0.273 269 L C -1.189 175.059 176.870 -1.035 0.000 1.138 269 L CA -1.629 52.657 54.840 -0.924 0.000 0.832 269 L CB 0.542 41.596 42.059 -1.674 0.000 1.124 269 L HN -0.095 nan 8.230 nan 0.000 0.454 270 P HA -0.260 nan 4.420 nan 0.000 0.219 270 P C 1.078 178.162 177.300 -0.360 0.000 1.159 270 P CA 2.024 64.860 63.100 -0.440 0.000 0.944 270 P CB -0.101 31.478 31.700 -0.203 0.000 0.792 271 W N -1.359 119.747 121.300 -0.322 0.000 2.525 271 W HA -0.027 4.633 4.660 -0.000 0.000 0.259 271 W C 0.995 177.451 176.519 -0.104 0.000 1.253 271 W CA 0.558 57.750 57.345 -0.256 0.000 1.262 271 W CB -1.574 27.684 29.460 -0.336 0.000 1.122 271 W HN 0.229 nan 8.180 nan 0.000 0.607 272 W N -1.860 119.254 121.300 -0.309 0.000 2.079 272 W HA 0.643 5.303 4.660 -0.000 0.000 0.285 272 W C 1.512 177.896 176.519 -0.224 0.000 0.891 272 W CA -1.075 56.162 57.345 -0.181 0.000 1.308 272 W CB -1.155 28.223 29.460 -0.137 0.000 1.047 272 W HN -0.090 nan 8.180 nan 0.000 0.522 273 A N 2.014 124.907 122.820 0.121 0.000 1.948 273 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 273 A C 1.718 179.310 177.584 0.013 0.000 1.177 273 A CA 2.117 54.179 52.037 0.042 0.000 0.636 273 A CB -0.665 18.293 19.000 -0.071 0.000 0.815 273 A HN 0.364 nan 8.150 nan 0.000 0.449 274 N N -0.563 118.146 118.700 0.015 0.000 2.236 274 N HA 0.194 4.934 4.740 -0.000 0.000 0.196 274 N C -0.148 175.375 175.510 0.020 0.000 1.114 274 N CA 0.009 53.065 53.050 0.010 0.000 0.859 274 N CB 0.363 38.852 38.487 0.003 0.000 0.982 274 N HN 0.452 nan 8.380 nan 0.000 0.493 275 I N 2.976 123.570 120.570 0.040 0.000 2.517 275 I HA 0.094 4.264 4.170 -0.000 0.000 0.285 275 I C -1.894 174.229 176.117 0.011 0.000 1.106 275 I CA -1.282 60.041 61.300 0.038 0.000 1.402 275 I CB 0.215 38.256 38.000 0.068 0.000 1.399 275 I HN -0.291 nan 8.210 nan 0.000 0.535 276 P HA 0.330 nan 4.420 nan 0.000 0.271 276 P C 0.194 177.490 177.300 -0.007 0.000 1.218 276 P CA 0.232 63.331 63.100 -0.002 0.000 0.780 276 P CB 0.791 32.493 31.700 0.002 0.000 0.901 277 G N 0.013 108.804 108.800 -0.014 0.000 2.422 277 G HA2 0.436 4.396 3.960 -0.000 0.000 0.607 277 G HA3 0.436 4.396 3.960 -0.000 0.000 0.607 277 G C -0.013 174.868 174.900 -0.033 0.000 1.270 277 G CA 0.051 45.140 45.100 -0.019 0.000 0.992 277 G HN 0.989 nan 8.290 nan 0.000 0.499 278 G N -1.474 107.305 108.800 -0.035 0.000 2.562 278 G HA2 0.051 4.011 3.960 -0.000 0.000 0.250 278 G HA3 0.051 4.011 3.960 -0.000 0.000 0.250 278 G C 0.840 175.716 174.900 -0.040 0.000 1.269 278 G CA 0.769 45.840 45.100 -0.048 0.000 0.919 278 G HN 1.614 nan 8.290 nan 0.000 0.574 279 I N 0.991 121.533 120.570 -0.047 0.000 3.526 279 I HA 0.116 4.286 4.170 -0.000 0.000 0.294 279 I C 1.825 177.923 176.117 -0.032 0.000 1.229 279 I CA 0.880 62.159 61.300 -0.034 0.000 1.408 279 I CB -0.613 37.367 38.000 -0.033 0.000 1.127 279 I HN 0.480 nan 8.210 nan 0.000 0.439 280 N N 0.986 119.659 118.700 -0.046 0.000 2.205 280 N HA 0.118 4.858 4.740 -0.000 0.000 0.201 280 N C 0.990 176.477 175.510 -0.038 0.000 1.128 280 N CA 0.138 53.164 53.050 -0.039 0.000 0.867 280 N CB 1.326 39.784 38.487 -0.048 0.000 0.996 280 N HN 0.198 nan 8.380 nan 0.000 0.503 281 G N 0.000 108.776 108.800 -0.041 0.000 5.446 281 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 281 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 281 G CA 0.000 45.082 45.100 -0.031 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925