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 2flf_1_D DATA FIRST_RESID 1 DATA SEQUENCE MRARLYAAFR QVGEDLFAQG LISATAGNFS VRTKGGFLIT KSGVQKARLT DATA SEQUENCE PEDLLEVPLE GPIPEGASVE SVVHREVYRR TGARALVHAH PRVAVALSFH DATA SEQUENCE LSRLRPLDLE GQHYLKEVPV LAPKXXXATE EAALSVAEAL REHRACLLRG DATA SEQUENCE HGAFAVGLKE APEEALLEAY GLMTTLEESA QILLYHRLWQ GAGP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.319 55.300 0.031 0.000 0.988 1 M CB 0.000 32.626 32.600 0.043 0.000 1.302 2 R N 1.199 121.717 120.500 0.029 0.000 2.327 2 R HA -0.327 4.013 4.340 -0.000 0.000 0.206 2 R C 1.648 178.004 176.300 0.094 0.000 1.056 2 R CA 2.816 58.938 56.100 0.037 0.000 0.564 2 R CB -1.989 28.301 30.300 -0.016 0.000 0.839 2 R HN 0.703 nan 8.270 nan 0.000 0.299 3 A N 0.755 123.617 122.820 0.069 0.000 1.883 3 A HA -0.372 3.948 4.320 -0.000 0.000 0.269 3 A C 2.295 179.975 177.584 0.160 0.000 2.559 3 A CA 3.268 55.366 52.037 0.101 0.000 0.908 3 A CB -0.970 18.067 19.000 0.062 0.000 0.807 3 A HN 0.595 nan 8.150 nan 0.000 0.505 4 R N -1.628 118.942 120.500 0.118 0.000 2.073 4 R HA 0.035 4.375 4.340 -0.000 0.000 0.229 4 R C 2.234 178.616 176.300 0.137 0.000 1.120 4 R CA 1.127 57.293 56.100 0.110 0.000 0.967 4 R CB -0.526 29.821 30.300 0.078 0.000 0.862 4 R HN 0.511 nan 8.270 nan 0.000 0.436 5 L N 0.508 121.828 121.223 0.163 0.000 2.043 5 L HA -0.244 4.096 4.340 -0.000 0.000 0.212 5 L C 2.212 179.266 176.870 0.307 0.000 1.075 5 L CA 1.708 56.687 54.840 0.232 0.000 0.752 5 L CB -0.672 41.503 42.059 0.194 0.000 0.891 5 L HN 0.123 nan 8.230 nan 0.000 0.432 6 Y N 0.197 120.565 120.300 0.112 0.000 2.128 6 Y HA -0.259 4.291 4.550 -0.000 0.000 0.284 6 Y C 2.407 178.398 175.900 0.151 0.000 1.154 6 Y CA 1.716 59.869 58.100 0.088 0.000 1.149 6 Y CB -0.908 37.562 38.460 0.017 0.000 0.976 6 Y HN 0.242 nan 8.280 nan 0.000 0.505 7 A N 0.649 123.438 122.820 -0.052 0.000 1.927 7 A HA -0.243 4.077 4.320 -0.000 0.000 0.220 7 A C 2.451 179.966 177.584 -0.115 0.000 1.185 7 A CA 2.547 54.511 52.037 -0.122 0.000 0.639 7 A CB -1.589 17.413 19.000 0.004 0.000 0.820 7 A HN 0.668 nan 8.150 nan 0.000 0.451 8 A N -1.847 120.971 122.820 -0.003 0.000 1.968 8 A HA 0.141 4.461 4.320 -0.000 0.000 0.217 8 A C 1.916 179.465 177.584 -0.059 0.000 1.169 8 A CA 1.306 53.322 52.037 -0.036 0.000 0.638 8 A CB -0.583 18.422 19.000 0.007 0.000 0.812 8 A HN 0.445 nan 8.150 nan 0.000 0.446 9 F N -0.346 119.543 119.950 -0.101 0.000 2.163 9 F HA 0.005 4.532 4.527 -0.000 0.000 0.297 9 F C 2.448 178.214 175.800 -0.057 0.000 1.094 9 F CA 1.526 59.538 58.000 0.021 0.000 1.290 9 F CB -0.235 38.846 39.000 0.136 0.000 1.017 9 F HN 0.147 nan 8.300 nan 0.000 0.483 10 R N 0.301 120.753 120.500 -0.080 0.000 2.092 10 R HA -0.173 4.167 4.340 -0.000 0.000 0.231 10 R C 2.216 178.436 176.300 -0.134 0.000 1.119 10 R CA 1.413 57.419 56.100 -0.157 0.000 0.970 10 R CB -0.354 29.685 30.300 -0.434 0.000 0.864 10 R HN 0.351 nan 8.270 nan 0.000 0.440 11 Q N 0.039 119.727 119.800 -0.188 0.000 1.975 11 Q HA -0.157 4.183 4.340 -0.000 0.000 0.205 11 Q C 2.122 177.916 176.000 -0.344 0.000 0.990 11 Q CA 2.183 57.852 55.803 -0.222 0.000 0.845 11 Q CB -0.060 28.545 28.738 -0.222 0.000 0.913 11 Q HN 0.220 nan 8.270 nan 0.000 0.420 12 V N 0.416 120.040 119.914 -0.483 0.000 2.324 12 V HA -0.297 3.823 4.120 -0.000 0.000 0.250 12 V C 2.219 177.986 176.094 -0.545 0.000 1.060 12 V CA 2.044 63.870 62.300 -0.790 0.000 1.042 12 V CB -1.265 30.022 31.823 -0.893 0.000 0.650 12 V HN 0.645 nan 8.190 nan 0.000 0.450 13 G N -0.529 108.117 108.800 -0.257 0.000 2.480 13 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.216 13 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.216 13 G C 1.393 176.313 174.900 0.032 0.000 1.200 13 G CA 0.966 46.089 45.100 0.037 0.000 0.782 13 G HN 0.577 nan 8.290 nan 0.000 0.554 14 E N 0.605 120.800 120.200 -0.008 0.000 2.097 14 E HA -0.161 4.189 4.350 -0.000 0.000 0.196 14 E C 2.174 178.803 176.600 0.048 0.000 1.000 14 E CA 1.314 57.737 56.400 0.038 0.000 0.804 14 E CB -0.114 29.581 29.700 -0.008 0.000 0.740 14 E HN 0.332 nan 8.360 nan 0.000 0.454 15 D N 0.700 121.043 120.400 -0.095 0.000 2.084 15 D HA -0.101 4.539 4.640 -0.000 0.000 0.196 15 D C 2.085 178.425 176.300 0.068 0.000 0.985 15 D CA 0.773 54.727 54.000 -0.076 0.000 0.826 15 D CB -0.370 40.214 40.800 -0.361 0.000 0.978 15 D HN 0.105 nan 8.370 nan 0.000 0.456 16 L N -0.314 120.934 121.223 0.042 0.000 2.187 16 L HA -0.166 4.174 4.340 -0.000 0.000 0.213 16 L C 2.180 179.139 176.870 0.149 0.000 1.100 16 L CA 0.703 55.625 54.840 0.137 0.000 0.765 16 L CB -0.270 41.839 42.059 0.084 0.000 0.904 16 L HN 0.001 nan 8.230 nan 0.000 0.437 17 F N 0.055 120.024 119.950 0.032 0.000 2.387 17 F HA 0.090 4.617 4.527 -0.000 0.000 0.294 17 F C 2.337 178.156 175.800 0.032 0.000 1.093 17 F CA 0.717 58.741 58.000 0.040 0.000 1.420 17 F CB -0.038 38.987 39.000 0.041 0.000 1.086 17 F HN -0.060 nan 8.300 nan 0.000 0.531 18 A N -0.392 122.452 122.820 0.041 0.000 2.014 18 A HA -0.101 4.219 4.320 -0.000 0.000 0.218 18 A C 1.901 179.428 177.584 -0.095 0.000 1.163 18 A CA 1.056 53.067 52.037 -0.043 0.000 0.652 18 A CB -0.450 18.580 19.000 0.050 0.000 0.808 18 A HN 0.459 nan 8.150 nan 0.000 0.449 19 Q N -1.369 118.399 119.800 -0.053 0.000 2.360 19 Q HA 0.165 4.505 4.340 -0.000 0.000 0.202 19 Q C 1.222 177.172 176.000 -0.083 0.000 0.915 19 Q CA 0.643 56.420 55.803 -0.043 0.000 0.943 19 Q CB 0.341 29.085 28.738 0.009 0.000 1.064 19 Q HN 0.881 nan 8.270 nan 0.000 0.511 20 G N 1.098 109.799 108.800 -0.165 0.000 2.184 20 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.264 20 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.264 20 G C 0.884 175.744 174.900 -0.067 0.000 0.975 20 G CA 0.548 45.554 45.100 -0.157 0.000 0.642 20 G HN 0.418 nan 8.290 nan 0.000 0.536 21 L N 0.358 121.564 121.223 -0.028 0.000 2.450 21 L HA 0.244 4.584 4.340 -0.000 0.000 0.224 21 L C 1.498 178.400 176.870 0.053 0.000 1.149 21 L CA 1.389 56.231 54.840 0.004 0.000 0.816 21 L CB -0.449 41.607 42.059 -0.004 0.000 0.932 21 L HN 0.687 nan 8.230 nan 0.000 0.449 22 I N -5.244 115.379 120.570 0.088 0.000 2.842 22 I HA 0.411 4.581 4.170 -0.000 0.000 0.297 22 I C 0.048 176.294 176.117 0.214 0.000 1.380 22 I CA -0.837 60.570 61.300 0.178 0.000 1.018 22 I CB 1.933 40.063 38.000 0.218 0.000 1.311 22 I HN -0.149 nan 8.210 nan 0.000 0.439 23 S N 3.713 119.542 115.700 0.214 0.000 2.652 23 S HA 0.619 5.089 4.470 -0.000 0.000 0.267 23 S C 1.524 176.378 174.600 0.424 0.000 1.201 23 S CA 0.023 58.393 58.200 0.283 0.000 0.996 23 S CB 1.303 64.593 63.200 0.151 0.000 1.054 23 S HN 1.219 nan 8.310 nan 0.000 0.561 24 A N 0.784 123.838 122.820 0.389 0.000 1.940 24 A HA -0.082 4.238 4.320 -0.000 0.000 0.221 24 A C 1.985 179.566 177.584 -0.005 0.000 1.190 24 A CA 2.424 54.486 52.037 0.042 0.000 0.647 24 A CB -1.634 17.366 19.000 0.000 0.000 0.821 24 A HN 1.552 nan 8.150 nan 0.000 0.457 25 T N -4.772 109.814 114.554 0.053 0.000 3.393 25 T HA 0.690 5.040 4.350 -0.000 0.000 0.298 25 T C -0.034 174.699 174.700 0.055 0.000 1.004 25 T CA 0.347 62.467 62.100 0.034 0.000 0.956 25 T CB -0.099 68.776 68.868 0.011 0.000 1.182 25 T HN 0.817 nan 8.240 nan 0.000 0.497 26 A N 0.306 123.183 122.820 0.095 0.000 2.322 26 A HA 1.004 5.324 4.320 -0.000 0.000 0.327 26 A C 0.840 178.501 177.584 0.127 0.000 1.134 26 A CA -0.170 51.924 52.037 0.095 0.000 0.831 26 A CB 0.523 19.569 19.000 0.076 0.000 1.288 26 A HN 1.678 nan 8.150 nan 0.000 0.472 27 G N 0.273 109.127 108.800 0.090 0.000 2.814 27 G HA2 0.236 4.196 3.960 -0.000 0.000 0.677 27 G HA3 0.236 4.196 3.960 -0.000 0.000 0.677 27 G C -0.854 174.105 174.900 0.099 0.000 1.429 27 G CA -0.085 45.020 45.100 0.008 0.000 0.868 27 G HN 2.212 nan 8.290 nan 0.000 0.553 28 N N -1.524 117.298 118.700 0.203 0.000 2.823 28 N HA 0.850 5.590 4.740 -0.000 0.000 0.251 28 N C -0.736 175.013 175.510 0.399 0.000 1.392 28 N CA -0.744 52.365 53.050 0.098 0.000 0.864 28 N CB 1.377 39.950 38.487 0.143 0.000 1.481 28 N HN 1.242 nan 8.380 nan 0.000 0.508 29 F N -2.215 117.942 119.950 0.345 0.000 2.668 29 F HA 0.907 5.433 4.527 -0.000 0.000 0.309 29 F C -0.623 175.416 175.800 0.398 0.000 1.117 29 F CA -1.009 57.180 58.000 0.314 0.000 0.951 29 F CB 1.840 40.869 39.000 0.048 0.000 1.323 29 F HN 0.756 nan 8.300 nan 0.000 0.451 30 S N 0.240 116.279 115.700 0.565 0.000 2.615 30 S HA 0.882 5.352 4.470 -0.000 0.000 0.269 30 S C -1.339 173.565 174.600 0.506 0.000 1.161 30 S CA -0.378 58.187 58.200 0.609 0.000 0.817 30 S CB 1.529 65.196 63.200 0.778 0.000 1.131 30 S HN 1.802 nan 8.310 nan 0.000 0.467 31 V N -1.156 119.064 119.914 0.511 0.000 3.001 31 V HA 0.768 4.888 4.120 -0.000 0.000 0.314 31 V C -0.081 176.110 176.094 0.162 0.000 1.099 31 V CA -1.198 61.317 62.300 0.359 0.000 0.989 31 V CB 1.680 33.705 31.823 0.336 0.000 1.040 31 V HN 1.236 nan 8.190 nan 0.000 0.434 32 R N 1.141 121.662 120.500 0.036 0.000 2.560 32 R HA 0.750 5.090 4.340 -0.000 0.000 0.270 32 R C -0.262 176.014 176.300 -0.040 0.000 1.074 32 R CA 0.587 56.562 56.100 -0.210 0.000 1.140 32 R CB 1.337 31.593 30.300 -0.072 0.000 1.073 32 R HN 1.192 nan 8.270 nan 0.000 0.527 33 T N -1.128 113.388 114.554 -0.063 0.000 2.792 33 T HA 0.253 4.603 4.350 -0.000 0.000 0.303 33 T C 0.497 175.183 174.700 -0.023 0.000 1.310 33 T CA -1.084 61.005 62.100 -0.018 0.000 1.007 33 T CB 1.464 70.323 68.868 -0.016 0.000 1.335 33 T HN 0.577 nan 8.240 nan 0.000 0.504 34 K N 0.512 120.904 120.400 -0.012 0.000 2.015 34 K HA -0.111 4.209 4.320 -0.000 0.000 0.216 34 K C 2.266 178.854 176.600 -0.020 0.000 1.052 34 K CA 2.078 58.358 56.287 -0.010 0.000 0.937 34 K CB -1.056 31.438 32.500 -0.009 0.000 0.719 34 K HN 0.694 nan 8.250 nan 0.000 0.446 35 G N -0.003 108.775 108.800 -0.036 0.000 2.705 35 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.214 35 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.214 35 G C 0.965 175.833 174.900 -0.053 0.000 1.321 35 G CA 1.083 46.154 45.100 -0.049 0.000 0.826 35 G HN 0.504 nan 8.290 nan 0.000 0.595 36 G N -0.686 108.057 108.800 -0.095 0.000 3.259 36 G HA2 0.520 4.480 3.960 -0.000 0.000 0.193 36 G HA3 0.520 4.480 3.960 -0.000 0.000 0.193 36 G C -0.658 174.185 174.900 -0.095 0.000 1.457 36 G CA -0.020 45.028 45.100 -0.087 0.000 0.771 36 G HN 0.688 nan 8.290 nan 0.000 0.765 37 F N -0.809 119.014 119.950 -0.212 0.000 2.561 37 F HA 0.831 5.358 4.527 -0.000 0.000 0.321 37 F C -1.009 174.754 175.800 -0.062 0.000 1.065 37 F CA -1.634 56.205 58.000 -0.269 0.000 0.934 37 F CB 1.969 40.689 39.000 -0.467 0.000 1.215 37 F HN 0.309 nan 8.300 nan 0.000 0.471 38 L N 4.503 125.860 121.223 0.223 0.000 2.262 38 L HA 0.536 4.876 4.340 -0.000 0.000 0.288 38 L C -1.085 176.008 176.870 0.372 0.000 1.035 38 L CA -0.579 54.363 54.840 0.170 0.000 0.820 38 L CB 0.339 42.468 42.059 0.116 0.000 1.204 38 L HN 0.728 nan 8.230 nan 0.000 0.424 39 I N 2.828 123.560 120.570 0.269 0.000 3.100 39 I HA 0.484 4.654 4.170 -0.000 0.000 0.312 39 I C 0.172 176.357 176.117 0.113 0.000 1.063 39 I CA -0.310 61.164 61.300 0.290 0.000 1.031 39 I CB 2.571 40.733 38.000 0.270 0.000 1.243 39 I HN 0.722 nan 8.210 nan 0.000 0.483 40 T N 1.687 116.250 114.554 0.014 0.000 2.922 40 T HA 0.394 4.744 4.350 -0.000 0.000 0.285 40 T C -0.045 174.608 174.700 -0.078 0.000 1.005 40 T CA -0.805 61.236 62.100 -0.098 0.000 1.061 40 T CB 1.103 69.754 68.868 -0.362 0.000 1.007 40 T HN 0.383 nan 8.240 nan 0.000 0.502 41 K N 1.550 121.912 120.400 -0.064 0.000 2.185 41 K HA 0.385 4.705 4.320 -0.000 0.000 0.271 41 K C 0.790 177.365 176.600 -0.041 0.000 1.013 41 K CA -0.599 55.661 56.287 -0.045 0.000 0.943 41 K CB 0.857 33.335 32.500 -0.036 0.000 0.998 41 K HN 0.878 nan 8.250 nan 0.000 0.468 42 S N 0.348 116.032 115.700 -0.025 0.000 2.576 42 S HA 0.146 4.615 4.470 -0.000 0.000 0.272 42 S C 0.909 175.502 174.600 -0.012 0.000 1.352 42 S CA -0.171 58.021 58.200 -0.013 0.000 1.021 42 S CB 0.543 63.741 63.200 -0.002 0.000 0.887 42 S HN 0.894 nan 8.310 nan 0.000 0.542 43 G N -0.120 108.677 108.800 -0.004 0.000 2.412 43 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.297 43 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.297 43 G C -0.213 174.681 174.900 -0.011 0.000 0.965 43 G CA 0.382 45.480 45.100 -0.004 0.000 1.134 43 G HN 1.520 nan 8.290 nan 0.000 0.511 44 V N -0.206 119.699 119.914 -0.015 0.000 3.049 44 V HA 0.506 4.626 4.120 -0.000 0.000 0.309 44 V C -0.023 176.054 176.094 -0.027 0.000 1.148 44 V CA -1.072 61.216 62.300 -0.020 0.000 0.990 44 V CB 1.948 33.760 31.823 -0.019 0.000 1.039 44 V HN 0.393 nan 8.190 nan 0.000 0.430 45 Q N 4.044 123.818 119.800 -0.042 0.000 2.436 45 Q HA -0.047 4.293 4.340 -0.000 0.000 0.292 45 Q C 0.579 176.548 176.000 -0.052 0.000 1.229 45 Q CA 0.568 56.323 55.803 -0.080 0.000 1.008 45 Q CB -0.001 28.687 28.738 -0.083 0.000 1.220 45 Q HN 0.562 nan 8.270 nan 0.000 0.432 46 K N 0.757 121.132 120.400 -0.042 0.000 2.525 46 K HA 0.030 4.350 4.320 -0.000 0.000 0.192 46 K C 1.260 177.894 176.600 0.057 0.000 1.029 46 K CA 0.604 56.926 56.287 0.058 0.000 1.029 46 K CB 0.417 33.003 32.500 0.144 0.000 0.814 46 K HN 0.458 nan 8.250 nan 0.000 0.503 47 A N 0.581 123.348 122.820 -0.088 0.000 2.229 47 A HA 0.140 4.460 4.320 -0.000 0.000 0.211 47 A C 1.176 178.730 177.584 -0.051 0.000 1.193 47 A CA -0.025 51.959 52.037 -0.087 0.000 0.879 47 A CB 0.363 19.190 19.000 -0.289 0.000 0.911 47 A HN 0.074 nan 8.150 nan 0.000 0.492 48 R N 0.125 120.597 120.500 -0.047 0.000 2.767 48 R HA 0.389 4.729 4.340 -0.000 0.000 0.377 48 R C -0.824 175.499 176.300 0.039 0.000 1.151 48 R CA -0.260 55.835 56.100 -0.009 0.000 1.046 48 R CB 0.199 30.479 30.300 -0.033 0.000 1.404 48 R HN 0.333 nan 8.270 nan 0.000 0.580 49 L N 1.440 122.705 121.223 0.069 0.000 2.485 49 L HA 0.071 4.411 4.340 -0.000 0.000 0.275 49 L C 0.844 177.848 176.870 0.222 0.000 1.207 49 L CA 0.758 55.673 54.840 0.126 0.000 0.855 49 L CB 0.613 42.769 42.059 0.162 0.000 1.114 49 L HN 0.301 nan 8.230 nan 0.000 0.485 50 T N -0.877 113.813 114.554 0.225 0.000 2.865 50 T HA 0.406 4.756 4.350 -0.000 0.000 0.294 50 T C -2.245 172.548 174.700 0.155 0.000 1.119 50 T CA -1.779 60.457 62.100 0.226 0.000 1.007 50 T CB 2.005 70.909 68.868 0.060 0.000 1.225 50 T HN 0.192 nan 8.240 nan 0.000 0.515 51 P HA -0.109 nan 4.420 nan 0.000 0.216 51 P C 0.832 178.082 177.300 -0.083 0.000 1.157 51 P CA 1.308 64.317 63.100 -0.152 0.000 0.880 51 P CB -0.076 31.429 31.700 -0.325 0.000 0.791 52 E N -1.017 119.137 120.200 -0.076 0.000 2.515 52 E HA -0.121 4.229 4.350 -0.000 0.000 0.201 52 E C 1.202 177.775 176.600 -0.045 0.000 1.071 52 E CA 0.675 57.038 56.400 -0.062 0.000 0.880 52 E CB -0.895 28.772 29.700 -0.055 0.000 0.828 52 E HN 0.330 nan 8.360 nan 0.000 0.540 53 D N -0.255 120.129 120.400 -0.026 0.000 2.249 53 D HA 0.034 4.674 4.640 -0.000 0.000 0.205 53 D C 0.428 176.702 176.300 -0.044 0.000 0.962 53 D CA 0.338 54.328 54.000 -0.018 0.000 0.860 53 D CB 0.276 41.090 40.800 0.023 0.000 0.955 53 D HN 0.198 nan 8.370 nan 0.000 0.505 54 L N 0.640 121.816 121.223 -0.079 0.000 2.399 54 L HA 0.428 4.768 4.340 -0.000 0.000 0.266 54 L C -0.340 176.467 176.870 -0.105 0.000 1.114 54 L CA -0.633 54.128 54.840 -0.131 0.000 0.804 54 L CB 1.192 43.074 42.059 -0.294 0.000 1.146 54 L HN -0.146 nan 8.230 nan 0.000 0.451 55 L N 1.767 122.937 121.223 -0.089 0.000 2.516 55 L HA 0.302 4.642 4.340 -0.000 0.000 0.267 55 L C -0.449 176.354 176.870 -0.111 0.000 0.957 55 L CA -0.186 54.600 54.840 -0.090 0.000 0.860 55 L CB 2.077 44.091 42.059 -0.075 0.000 1.265 55 L HN 0.555 nan 8.230 nan 0.000 0.403 56 E N 3.073 123.194 120.200 -0.132 0.000 2.324 56 E HA 0.475 4.825 4.350 -0.000 0.000 0.271 56 E C -1.413 175.019 176.600 -0.280 0.000 1.028 56 E CA -0.191 56.100 56.400 -0.183 0.000 0.890 56 E CB 0.867 30.481 29.700 -0.142 0.000 1.004 56 E HN 0.434 nan 8.360 nan 0.000 0.431 57 V N 7.316 126.917 119.914 -0.522 0.000 2.680 57 V HA 0.524 4.644 4.120 -0.000 0.000 0.309 57 V C -2.139 173.536 176.094 -0.699 0.000 1.052 57 V CA -1.677 60.206 62.300 -0.696 0.000 0.908 57 V CB 1.657 32.781 31.823 -1.165 0.000 1.001 57 V HN 0.792 nan 8.190 nan 0.000 0.431 58 P HA 0.432 nan 4.420 nan 0.000 0.285 58 P C -0.237 177.025 177.300 -0.064 0.000 1.285 58 P CA -0.534 62.451 63.100 -0.192 0.000 0.854 58 P CB 1.933 33.567 31.700 -0.111 0.000 1.180 59 L N -0.459 120.789 121.223 0.042 0.000 2.567 59 L HA 0.140 4.480 4.340 -0.000 0.000 0.225 59 L C 2.151 179.069 176.870 0.079 0.000 1.119 59 L CA 0.971 55.892 54.840 0.135 0.000 0.871 59 L CB -1.173 40.971 42.059 0.142 0.000 1.036 59 L HN 0.335 nan 8.230 nan 0.000 0.459 60 E N 0.417 120.637 120.200 0.032 0.000 1.949 60 E HA -0.072 4.278 4.350 -0.000 0.000 0.205 60 E C 1.755 178.366 176.600 0.019 0.000 0.957 60 E CA 1.339 57.749 56.400 0.018 0.000 0.886 60 E CB -0.343 29.355 29.700 -0.004 0.000 0.824 60 E HN 0.391 nan 8.360 nan 0.000 0.555 61 G N -0.415 108.389 108.800 0.006 0.000 2.570 61 G HA2 0.119 4.079 3.960 -0.000 0.000 0.213 61 G HA3 0.119 4.079 3.960 -0.000 0.000 0.213 61 G C -2.062 172.840 174.900 0.004 0.000 1.391 61 G CA -0.322 44.784 45.100 0.009 0.000 0.533 61 G HN 0.153 nan 8.290 nan 0.000 1.072 62 P HA 0.585 nan 4.420 nan 0.000 0.297 62 P C -0.990 176.297 177.300 -0.022 0.000 1.331 62 P CA -0.475 62.618 63.100 -0.012 0.000 0.803 62 P CB 1.744 33.433 31.700 -0.018 0.000 0.929 63 I N 5.331 125.895 120.570 -0.009 0.000 2.308 63 I HA 0.219 4.389 4.170 -0.000 0.000 0.293 63 I C -1.509 174.594 176.117 -0.023 0.000 1.078 63 I CA -1.975 59.317 61.300 -0.013 0.000 1.292 63 I CB -0.604 37.408 38.000 0.021 0.000 1.423 63 I HN 0.258 nan 8.210 nan 0.000 0.493 64 P HA 0.038 nan 4.420 nan 0.000 0.267 64 P C -0.349 176.933 177.300 -0.030 0.000 1.200 64 P CA -0.333 62.743 63.100 -0.041 0.000 0.772 64 P CB 0.532 32.196 31.700 -0.061 0.000 0.855 65 E N 0.600 120.786 120.200 -0.023 0.000 2.366 65 E HA 0.393 4.743 4.350 -0.000 0.000 0.266 65 E C 0.727 177.314 176.600 -0.021 0.000 1.051 65 E CA -0.435 55.956 56.400 -0.016 0.000 0.884 65 E CB 0.148 29.841 29.700 -0.012 0.000 1.006 65 E HN 0.739 nan 8.360 nan 0.000 0.417 66 G N 1.424 110.214 108.800 -0.016 0.000 2.201 66 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.212 66 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.212 66 G C 0.148 175.035 174.900 -0.022 0.000 0.994 66 G CA -0.200 44.889 45.100 -0.020 0.000 0.644 66 G HN 0.962 nan 8.290 nan 0.000 0.508 67 A N 0.624 123.432 122.820 -0.019 0.000 2.301 67 A HA 0.808 5.128 4.320 -0.000 0.000 0.298 67 A C 0.902 178.486 177.584 -0.000 0.000 1.185 67 A CA 0.990 53.018 52.037 -0.015 0.000 0.830 67 A CB 0.843 19.831 19.000 -0.020 0.000 1.112 67 A HN 1.870 nan 8.150 nan 0.000 0.508 68 S N 1.712 117.407 115.700 -0.008 0.000 2.806 68 S HA -0.062 4.408 4.470 -0.000 0.000 0.334 68 S C 1.234 175.849 174.600 0.025 0.000 1.226 68 S CA 0.238 58.437 58.200 -0.001 0.000 1.017 68 S CB 0.040 63.219 63.200 -0.034 0.000 0.712 68 S HN 0.981 nan 8.310 nan 0.000 0.491 69 V N 4.872 124.809 119.914 0.039 0.000 3.078 69 V HA -0.039 4.081 4.120 -0.000 0.000 0.265 69 V C 2.094 178.233 176.094 0.075 0.000 1.122 69 V CA 1.632 63.963 62.300 0.051 0.000 1.141 69 V CB -0.614 31.237 31.823 0.046 0.000 0.735 69 V HN 0.809 nan 8.190 nan 0.000 0.498 70 E N -0.355 119.903 120.200 0.096 0.000 2.502 70 E HA 0.007 4.357 4.350 -0.000 0.000 0.194 70 E C 2.192 178.860 176.600 0.113 0.000 1.062 70 E CA 0.250 56.746 56.400 0.161 0.000 0.867 70 E CB 0.139 30.023 29.700 0.307 0.000 0.888 70 E HN 0.516 nan 8.360 nan 0.000 0.510 71 S N 0.614 116.346 115.700 0.053 0.000 2.400 71 S HA -0.135 4.335 4.470 -0.000 0.000 0.232 71 S C 2.181 176.891 174.600 0.183 0.000 1.025 71 S CA 0.885 59.151 58.200 0.110 0.000 0.993 71 S CB -0.109 63.199 63.200 0.181 0.000 0.808 71 S HN 0.122 nan 8.310 nan 0.000 0.478 72 V N 1.470 121.462 119.914 0.130 0.000 2.287 72 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 72 V C 2.290 178.419 176.094 0.058 0.000 1.053 72 V CA 1.751 64.113 62.300 0.103 0.000 1.027 72 V CB -1.033 30.828 31.823 0.063 0.000 0.646 72 V HN 0.358 nan 8.190 nan 0.000 0.447 73 V N -0.150 119.787 119.914 0.037 0.000 2.214 73 V HA -0.323 3.797 4.120 -0.000 0.000 0.245 73 V C 2.304 178.334 176.094 -0.107 0.000 1.047 73 V CA 2.473 64.728 62.300 -0.076 0.000 0.998 73 V CB -1.196 30.547 31.823 -0.134 0.000 0.633 73 V HN 0.602 nan 8.190 nan 0.000 0.446 74 H N 0.160 119.079 119.070 -0.252 0.000 2.272 74 H HA -0.315 4.241 4.556 -0.000 0.000 0.289 74 H C 2.598 177.620 175.328 -0.510 0.000 1.100 74 H CA 2.524 58.297 56.048 -0.459 0.000 1.209 74 H CB -0.196 29.259 29.762 -0.513 0.000 1.348 74 H HN 0.335 nan 8.280 nan 0.000 0.481 75 R N 1.185 121.548 120.500 -0.227 0.000 2.103 75 R HA -0.213 4.127 4.340 -0.000 0.000 0.234 75 R C 2.185 178.526 176.300 0.068 0.000 1.132 75 R CA 2.123 58.280 56.100 0.095 0.000 0.925 75 R CB -0.267 30.264 30.300 0.385 0.000 0.842 75 R HN 0.178 nan 8.270 nan 0.000 0.430 76 E N 0.098 120.298 120.200 0.001 0.000 2.147 76 E HA -0.162 4.188 4.350 -0.000 0.000 0.199 76 E C 1.942 178.483 176.600 -0.098 0.000 1.005 76 E CA 1.622 58.000 56.400 -0.035 0.000 0.810 76 E CB -0.231 29.428 29.700 -0.069 0.000 0.736 76 E HN 0.307 nan 8.360 nan 0.000 0.460 77 V N -0.330 119.451 119.914 -0.222 0.000 2.343 77 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 77 V C 1.823 177.752 176.094 -0.275 0.000 1.051 77 V CA 2.011 64.109 62.300 -0.335 0.000 1.036 77 V CB -0.636 30.846 31.823 -0.568 0.000 0.654 77 V HN 0.377 nan 8.190 nan 0.000 0.451 78 Y N -0.463 119.777 120.300 -0.100 0.000 2.457 78 Y HA -0.063 4.487 4.550 0.000 0.000 0.292 78 Y C 2.696 178.602 175.900 0.009 0.000 1.125 78 Y CA 1.186 59.267 58.100 -0.031 0.000 1.254 78 Y CB -0.073 38.393 38.460 0.010 0.000 1.012 78 Y HN 0.061 nan 8.280 nan 0.000 0.555 79 R N 0.682 121.268 120.500 0.142 0.000 2.127 79 R HA 0.024 4.364 4.340 -0.000 0.000 0.217 79 R C 1.244 177.572 176.300 0.047 0.000 1.074 79 R CA 0.832 56.992 56.100 0.100 0.000 0.991 79 R CB 0.175 30.527 30.300 0.086 0.000 0.895 79 R HN 0.247 nan 8.270 nan 0.000 0.450 80 R N -0.770 119.735 120.500 0.009 0.000 2.508 80 R HA 0.231 4.571 4.340 -0.000 0.000 0.300 80 R C -0.270 176.013 176.300 -0.027 0.000 0.970 80 R CA 0.013 56.105 56.100 -0.013 0.000 1.102 80 R CB 1.496 31.776 30.300 -0.032 0.000 1.246 80 R HN 0.001 nan 8.270 nan 0.000 0.539 81 T N -1.528 113.011 114.554 -0.025 0.000 2.858 81 T HA 0.382 4.732 4.350 -0.000 0.000 0.285 81 T C 0.798 175.503 174.700 0.009 0.000 1.052 81 T CA -0.524 61.555 62.100 -0.036 0.000 1.009 81 T CB 1.953 70.764 68.868 -0.095 0.000 1.241 81 T HN 0.152 nan 8.240 nan 0.000 0.542 82 G N -0.194 108.611 108.800 0.008 0.000 3.159 82 G HA2 0.469 4.429 3.960 -0.000 0.000 0.232 82 G HA3 0.469 4.429 3.960 -0.000 0.000 0.232 82 G C 0.601 175.539 174.900 0.062 0.000 1.116 82 G CA 0.144 45.268 45.100 0.040 0.000 0.767 82 G HN 1.007 nan 8.290 nan 0.000 0.547 83 A N 0.752 123.588 122.820 0.026 0.000 2.608 83 A HA 0.194 4.514 4.320 -0.000 0.000 0.239 83 A C 1.331 179.018 177.584 0.172 0.000 1.018 83 A CA 0.296 52.346 52.037 0.022 0.000 0.766 83 A CB 0.269 19.188 19.000 -0.135 0.000 0.928 83 A HN 0.269 nan 8.150 nan 0.000 0.512 84 R N 0.800 121.392 120.500 0.154 0.000 2.397 84 R HA 0.447 4.787 4.340 -0.000 0.000 0.241 84 R C 0.086 176.538 176.300 0.252 0.000 0.914 84 R CA 0.950 57.177 56.100 0.212 0.000 1.071 84 R CB -0.080 30.292 30.300 0.120 0.000 1.116 84 R HN 1.025 nan 8.270 nan 0.000 0.524 85 A N 0.567 123.522 122.820 0.225 0.000 2.583 85 A HA 0.592 4.912 4.320 -0.000 0.000 0.292 85 A C -2.099 175.518 177.584 0.054 0.000 1.045 85 A CA -0.644 51.509 52.037 0.193 0.000 0.672 85 A CB 1.283 20.337 19.000 0.090 0.000 1.283 85 A HN 0.077 nan 8.150 nan 0.000 0.419 86 L N 0.864 122.121 121.223 0.056 0.000 2.543 86 L HA 0.720 5.060 4.340 -0.000 0.000 0.265 86 L C -1.725 175.169 176.870 0.039 0.000 0.945 86 L CA -0.250 54.544 54.840 -0.078 0.000 0.869 86 L CB 2.185 44.023 42.059 -0.368 0.000 1.294 86 L HN 0.689 nan 8.230 nan 0.000 0.405 87 V N 4.234 124.170 119.914 0.037 0.000 2.487 87 V HA 0.436 4.556 4.120 -0.000 0.000 0.298 87 V C -0.648 175.494 176.094 0.081 0.000 1.028 87 V CA -0.511 61.858 62.300 0.116 0.000 0.860 87 V CB 1.622 33.446 31.823 0.002 0.000 0.991 87 V HN 0.825 nan 8.190 nan 0.000 0.427 88 H N 3.773 122.829 119.070 -0.023 0.000 2.476 88 H HA 0.810 5.366 4.556 -0.000 0.000 0.328 88 H C -0.322 174.809 175.328 -0.329 0.000 1.073 88 H CA -0.135 55.697 56.048 -0.361 0.000 1.229 88 H CB 1.511 31.087 29.762 -0.310 0.000 1.432 88 H HN 0.871 nan 8.280 nan 0.000 0.477 89 A N 3.789 126.342 122.820 -0.444 0.000 2.567 89 A HA 0.389 4.709 4.320 -0.000 0.000 0.289 89 A C -1.662 175.399 177.584 -0.871 0.000 1.177 89 A CA -0.833 50.872 52.037 -0.552 0.000 0.694 89 A CB 1.398 20.273 19.000 -0.209 0.000 1.292 89 A HN 0.908 nan 8.150 nan 0.000 0.425 90 H N 0.813 119.805 119.070 -0.130 0.000 2.675 90 H HA 0.414 4.970 4.556 -0.000 0.000 0.258 90 H C -2.652 172.643 175.328 -0.056 0.000 1.271 90 H CA -1.372 54.622 56.048 -0.090 0.000 1.462 90 H CB 0.875 30.591 29.762 -0.077 0.000 1.467 90 H HN 0.356 nan 8.280 nan 0.000 0.501 91 P HA 0.122 nan 4.420 nan 0.000 0.286 91 P C 0.475 177.781 177.300 0.011 0.000 1.321 91 P CA -0.402 62.688 63.100 -0.017 0.000 0.790 91 P CB 1.527 33.195 31.700 -0.053 0.000 0.897 92 R N 1.783 122.298 120.500 0.024 0.000 2.206 92 R HA -0.191 4.149 4.340 -0.000 0.000 0.240 92 R C 1.926 178.244 176.300 0.031 0.000 1.117 92 R CA 2.101 58.221 56.100 0.034 0.000 0.915 92 R CB -1.574 28.737 30.300 0.018 0.000 0.888 92 R HN 0.251 nan 8.270 nan 0.000 0.432 93 V N 0.752 120.667 119.914 0.001 0.000 2.237 93 V HA -0.262 3.858 4.120 -0.000 0.000 0.245 93 V C 2.524 178.615 176.094 -0.005 0.000 1.046 93 V CA 2.010 64.302 62.300 -0.014 0.000 1.007 93 V CB -1.034 30.749 31.823 -0.067 0.000 0.638 93 V HN 0.557 nan 8.190 nan 0.000 0.445 94 A N -0.273 122.533 122.820 -0.023 0.000 1.958 94 A HA -0.223 4.097 4.320 -0.000 0.000 0.221 94 A C 2.373 179.940 177.584 -0.028 0.000 1.178 94 A CA 2.441 54.459 52.037 -0.031 0.000 0.642 94 A CB -0.819 18.154 19.000 -0.045 0.000 0.816 94 A HN 0.370 nan 8.150 nan 0.000 0.453 95 V N -0.755 119.156 119.914 -0.005 0.000 2.548 95 V HA -0.145 3.975 4.120 -0.000 0.000 0.249 95 V C 2.959 179.106 176.094 0.089 0.000 1.055 95 V CA 1.670 63.963 62.300 -0.013 0.000 1.065 95 V CB -0.921 30.936 31.823 0.056 0.000 0.681 95 V HN 0.643 nan 8.190 nan 0.000 0.462 96 A N 0.122 123.046 122.820 0.174 0.000 1.898 96 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 96 A C 2.055 179.800 177.584 0.268 0.000 1.181 96 A CA 1.394 53.605 52.037 0.289 0.000 0.620 96 A CB -0.422 18.663 19.000 0.142 0.000 0.819 96 A HN 0.514 nan 8.150 nan 0.000 0.442 97 L N 0.852 122.151 121.223 0.127 0.000 2.478 97 L HA -0.065 4.275 4.340 -0.000 0.000 0.223 97 L C 2.549 179.443 176.870 0.041 0.000 1.140 97 L CA 1.103 56.012 54.840 0.115 0.000 0.842 97 L CB -0.576 41.523 42.059 0.068 0.000 0.953 97 L HN 0.565 nan 8.230 nan 0.000 0.452 98 S N -0.359 115.301 115.700 -0.067 0.000 2.453 98 S HA -0.077 4.393 4.470 -0.000 0.000 0.231 98 S C 1.675 176.110 174.600 -0.276 0.000 1.005 98 S CA 0.490 58.572 58.200 -0.197 0.000 0.949 98 S CB -0.602 62.415 63.200 -0.306 0.000 0.774 98 S HN 0.350 nan 8.310 nan 0.000 0.510 99 F N 1.517 121.340 119.950 -0.212 0.000 2.451 99 F HA 0.086 4.613 4.527 -0.000 0.000 0.299 99 F C 2.120 177.668 175.800 -0.419 0.000 1.101 99 F CA 1.091 58.886 58.000 -0.342 0.000 1.436 99 F CB -0.355 38.369 39.000 -0.460 0.000 1.074 99 F HN 0.393 nan 8.300 nan 0.000 0.553 100 H N -1.649 117.501 119.070 0.135 0.000 2.874 100 H HA 0.302 4.858 4.556 -0.000 0.000 0.264 100 H C 0.289 175.639 175.328 0.036 0.000 1.007 100 H CA -0.178 55.918 56.048 0.079 0.000 1.207 100 H CB 0.440 30.245 29.762 0.072 0.000 1.487 100 H HN 0.007 nan 8.280 nan 0.000 0.505 101 L N -0.226 121.051 121.223 0.090 0.000 2.365 101 L HA 0.428 4.768 4.340 -0.000 0.000 0.267 101 L C 0.753 177.624 176.870 0.002 0.000 1.033 101 L CA -0.487 54.380 54.840 0.044 0.000 0.802 101 L CB 1.614 43.687 42.059 0.024 0.000 1.267 101 L HN 0.027 nan 8.230 nan 0.000 0.457 102 S N -1.586 114.111 115.700 -0.005 0.000 2.593 102 S HA 0.344 4.814 4.470 -0.000 0.000 0.235 102 S C 0.513 175.090 174.600 -0.038 0.000 1.059 102 S CA -0.533 57.655 58.200 -0.020 0.000 0.953 102 S CB 0.457 63.652 63.200 -0.008 0.000 0.897 102 S HN 0.643 nan 8.310 nan 0.000 0.507 103 R N 0.136 120.618 120.500 -0.032 0.000 2.740 103 R HA 0.652 4.992 4.340 -0.000 0.000 0.273 103 R C -2.029 174.250 176.300 -0.034 0.000 0.998 103 R CA -0.658 55.414 56.100 -0.048 0.000 0.900 103 R CB 2.124 32.401 30.300 -0.039 0.000 1.223 103 R HN 0.216 nan 8.270 nan 0.000 0.466 104 L N 1.991 123.188 121.223 -0.045 0.000 2.372 104 L HA 0.519 4.859 4.340 -0.000 0.000 0.273 104 L C -0.939 175.914 176.870 -0.029 0.000 0.989 104 L CA -0.629 54.194 54.840 -0.029 0.000 0.841 104 L CB 1.104 43.142 42.059 -0.035 0.000 1.225 104 L HN 0.455 nan 8.230 nan 0.000 0.414 105 R N 5.402 125.892 120.500 -0.017 0.000 2.246 105 R HA 0.440 4.780 4.340 -0.000 0.000 0.332 105 R C -2.514 173.774 176.300 -0.020 0.000 0.974 105 R CA -1.771 54.319 56.100 -0.017 0.000 0.837 105 R CB 1.450 31.744 30.300 -0.012 0.000 1.145 105 R HN 0.432 nan 8.270 nan 0.000 0.467 106 P HA 0.065 nan 4.420 nan 0.000 0.269 106 P C 0.463 177.737 177.300 -0.043 0.000 1.215 106 P CA -0.099 62.985 63.100 -0.027 0.000 0.780 106 P CB 0.800 32.491 31.700 -0.014 0.000 0.898 107 L N 0.421 121.603 121.223 -0.068 0.000 2.408 107 L HA 0.095 4.435 4.340 -0.000 0.000 0.215 107 L C 0.969 177.790 176.870 -0.081 0.000 1.081 107 L CA 0.241 55.019 54.840 -0.104 0.000 0.840 107 L CB -0.318 41.620 42.059 -0.202 0.000 1.002 107 L HN 0.455 nan 8.230 nan 0.000 0.468 108 D N 0.142 120.507 120.400 -0.059 0.000 2.339 108 D HA -0.024 4.616 4.640 -0.000 0.000 0.245 108 D C 1.145 177.427 176.300 -0.031 0.000 1.115 108 D CA -0.385 53.590 54.000 -0.042 0.000 0.917 108 D CB 2.179 42.962 40.800 -0.028 0.000 1.192 108 D HN -0.149 nan 8.370 nan 0.000 0.428 109 L N 0.925 122.130 121.223 -0.030 0.000 2.042 109 L HA -0.182 4.158 4.340 -0.000 0.000 0.210 109 L C 2.370 179.226 176.870 -0.023 0.000 1.076 109 L CA 1.865 56.689 54.840 -0.027 0.000 0.749 109 L CB -0.646 41.398 42.059 -0.026 0.000 0.893 109 L HN 0.684 nan 8.230 nan 0.000 0.432 110 E N -1.146 119.039 120.200 -0.026 0.000 2.072 110 E HA -0.181 4.169 4.350 -0.000 0.000 0.191 110 E C 2.065 178.665 176.600 0.000 0.000 0.985 110 E CA 1.028 57.403 56.400 -0.042 0.000 0.801 110 E CB -0.345 29.356 29.700 0.002 0.000 0.750 110 E HN 0.597 nan 8.360 nan 0.000 0.452 111 G N 0.666 109.478 108.800 0.020 0.000 2.418 111 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.217 111 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.217 111 G C 1.419 176.346 174.900 0.044 0.000 1.158 111 G CA 0.663 45.787 45.100 0.040 0.000 0.771 111 G HN 0.303 nan 8.290 nan 0.000 0.545 112 Q N -0.932 118.878 119.800 0.016 0.000 2.364 112 Q HA -0.052 4.288 4.340 -0.000 0.000 0.207 112 Q C 2.029 178.043 176.000 0.024 0.000 0.970 112 Q CA 0.978 56.787 55.803 0.010 0.000 0.888 112 Q CB -0.120 28.607 28.738 -0.018 0.000 0.951 112 Q HN 0.830 nan 8.270 nan 0.000 0.469 113 H N -1.247 117.742 119.070 -0.135 0.000 2.399 113 H HA -0.066 4.490 4.556 0.000 0.000 0.300 113 H C 0.996 176.217 175.328 -0.178 0.000 1.048 113 H CA 0.885 56.791 56.048 -0.237 0.000 1.370 113 H CB 0.438 29.930 29.762 -0.451 0.000 1.428 113 H HN 0.141 nan 8.280 nan 0.000 0.534 114 Y N -0.110 120.281 120.300 0.152 0.000 2.353 114 Y HA 0.177 4.727 4.550 -0.000 0.000 0.294 114 Y C 1.486 177.410 175.900 0.039 0.000 1.135 114 Y CA 0.279 58.415 58.100 0.060 0.000 1.176 114 Y CB 0.338 38.772 38.460 -0.043 0.000 1.124 114 Y HN 0.084 nan 8.280 nan 0.000 0.537 115 L N 0.809 122.144 121.223 0.187 0.000 2.912 115 L HA 0.127 4.467 4.340 -0.000 0.000 0.240 115 L C 1.190 178.102 176.870 0.070 0.000 1.262 115 L CA 0.010 54.909 54.840 0.099 0.000 1.058 115 L CB -0.284 41.807 42.059 0.053 0.000 1.383 115 L HN 0.205 nan 8.230 nan 0.000 0.512 116 K N 1.025 121.474 120.400 0.081 0.000 2.113 116 K HA -0.284 4.036 4.320 -0.000 0.000 0.224 116 K C 0.813 177.436 176.600 0.038 0.000 0.975 116 K CA 1.926 58.246 56.287 0.055 0.000 0.973 116 K CB -0.140 32.399 32.500 0.066 0.000 0.867 116 K HN 0.364 nan 8.250 nan 0.000 0.470 117 E N -0.134 120.094 120.200 0.046 0.000 2.308 117 E HA 0.277 4.627 4.350 -0.000 0.000 0.275 117 E C -1.844 174.702 176.600 -0.091 0.000 0.890 117 E CA -0.461 55.932 56.400 -0.012 0.000 0.754 117 E CB 2.238 31.937 29.700 -0.002 0.000 1.207 117 E HN -0.065 nan 8.360 nan 0.000 0.426 118 V N 5.762 125.609 119.914 -0.110 0.000 2.313 118 V HA 0.372 4.492 4.120 -0.000 0.000 0.278 118 V C -2.169 173.818 176.094 -0.178 0.000 1.017 118 V CA -1.614 60.600 62.300 -0.143 0.000 0.823 118 V CB 0.961 32.737 31.823 -0.077 0.000 1.010 118 V HN 0.563 nan 8.190 nan 0.000 0.443 119 P HA 0.252 nan 4.420 nan 0.000 0.275 119 P C -0.740 176.488 177.300 -0.120 0.000 1.228 119 P CA -0.136 62.838 63.100 -0.211 0.000 0.786 119 P CB 1.670 33.197 31.700 -0.289 0.000 0.927 120 V N 3.986 123.846 119.914 -0.089 0.000 2.334 120 V HA 0.269 4.389 4.120 -0.000 0.000 0.281 120 V C 0.479 176.538 176.094 -0.059 0.000 1.016 120 V CA -0.595 61.661 62.300 -0.073 0.000 0.832 120 V CB 0.916 32.692 31.823 -0.079 0.000 0.999 120 V HN 0.344 nan 8.190 nan 0.000 0.439 121 L N 4.127 125.324 121.223 -0.043 0.000 2.312 121 L HA 0.753 5.093 4.340 -0.000 0.000 0.281 121 L C 0.531 177.383 176.870 -0.030 0.000 1.070 121 L CA -0.425 54.398 54.840 -0.029 0.000 0.805 121 L CB 1.375 43.423 42.059 -0.018 0.000 1.174 121 L HN 0.691 nan 8.230 nan 0.000 0.434 122 A N 4.178 126.983 122.820 -0.025 0.000 2.322 122 A HA 0.572 4.892 4.320 -0.000 0.000 0.327 122 A C -1.700 175.884 177.584 -0.001 0.000 1.394 122 A CA -1.229 50.793 52.037 -0.025 0.000 0.921 122 A CB 0.368 19.355 19.000 -0.022 0.000 1.153 122 A HN 0.623 nan 8.150 nan 0.000 0.523 123 P HA -0.080 nan 4.420 nan 0.000 0.225 123 P C -0.037 177.287 177.300 0.039 0.000 1.148 123 P CA 0.682 63.811 63.100 0.048 0.000 0.779 123 P CB -0.118 31.648 31.700 0.110 0.000 0.780 129 T N 0.276 114.838 114.554 0.013 0.000 2.933 129 T HA 0.405 4.755 4.350 -0.000 0.000 0.305 129 T C 0.442 175.145 174.700 0.003 0.000 1.092 129 T CA -0.459 61.650 62.100 0.014 0.000 1.008 129 T CB 1.898 70.779 68.868 0.021 0.000 1.102 129 T HN 0.558 nan 8.240 nan 0.000 0.469 130 E N 2.162 122.366 120.200 0.007 0.000 2.114 130 E HA -0.234 4.116 4.350 -0.000 0.000 0.199 130 E C 2.458 179.051 176.600 -0.013 0.000 1.008 130 E CA 2.226 58.626 56.400 -0.001 0.000 0.810 130 E CB -0.155 29.549 29.700 0.007 0.000 0.739 130 E HN 0.916 nan 8.360 nan 0.000 0.456 131 E N 0.738 120.935 120.200 -0.005 0.000 2.049 131 E HA -0.213 4.137 4.350 -0.000 0.000 0.198 131 E C 2.131 178.717 176.600 -0.023 0.000 1.007 131 E CA 2.133 58.528 56.400 -0.009 0.000 0.809 131 E CB -0.998 28.705 29.700 0.004 0.000 0.749 131 E HN 0.377 nan 8.360 nan 0.000 0.450 132 A N 0.919 123.727 122.820 -0.019 0.000 1.908 132 A HA 0.177 4.496 4.320 -0.000 0.000 0.218 132 A C 2.879 180.401 177.584 -0.104 0.000 1.181 132 A CA 2.871 54.885 52.037 -0.039 0.000 0.627 132 A CB -0.918 18.076 19.000 -0.010 0.000 0.818 132 A HN 1.200 nan 8.150 nan 0.000 0.445 133 A N -0.152 122.607 122.820 -0.101 0.000 1.927 133 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 133 A C 2.167 179.665 177.584 -0.144 0.000 1.185 133 A CA 1.757 53.708 52.037 -0.143 0.000 0.639 133 A CB -0.673 18.278 19.000 -0.082 0.000 0.820 133 A HN 0.512 nan 8.150 nan 0.000 0.451 134 L N -1.232 119.936 121.223 -0.092 0.000 2.141 134 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 134 L C 2.859 179.676 176.870 -0.089 0.000 1.094 134 L CA 1.409 56.202 54.840 -0.078 0.000 0.763 134 L CB -0.484 41.548 42.059 -0.046 0.000 0.908 134 L HN 0.457 nan 8.230 nan 0.000 0.437 135 S N -0.452 115.194 115.700 -0.091 0.000 2.357 135 S HA -0.109 4.361 4.470 -0.000 0.000 0.221 135 S C 1.992 176.516 174.600 -0.128 0.000 1.031 135 S CA 0.836 58.986 58.200 -0.084 0.000 0.982 135 S CB 0.015 63.178 63.200 -0.060 0.000 0.853 135 S HN 0.141 nan 8.310 nan 0.000 0.458 136 V N 2.242 122.029 119.914 -0.212 0.000 2.287 136 V HA -0.206 3.913 4.120 -0.000 0.000 0.248 136 V C 2.706 178.630 176.094 -0.283 0.000 1.053 136 V CA 1.865 63.959 62.300 -0.344 0.000 1.027 136 V CB -1.317 30.107 31.823 -0.666 0.000 0.646 136 V HN 0.566 nan 8.190 nan 0.000 0.447 137 A N 0.334 123.006 122.820 -0.247 0.000 1.851 137 A HA -0.319 4.001 4.320 -0.000 0.000 0.216 137 A C 2.218 179.727 177.584 -0.125 0.000 1.195 137 A CA 2.388 54.309 52.037 -0.192 0.000 0.622 137 A CB -0.719 18.191 19.000 -0.150 0.000 0.831 137 A HN 0.617 nan 8.150 nan 0.000 0.444 138 E N 0.342 120.488 120.200 -0.090 0.000 2.049 138 E HA -0.140 4.210 4.350 -0.000 0.000 0.198 138 E C 1.954 178.541 176.600 -0.021 0.000 1.007 138 E CA 2.142 58.511 56.400 -0.051 0.000 0.809 138 E CB -0.631 29.048 29.700 -0.035 0.000 0.749 138 E HN 0.483 nan 8.360 nan 0.000 0.450 139 A N 0.474 123.286 122.820 -0.012 0.000 1.986 139 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 139 A C 2.223 179.880 177.584 0.121 0.000 1.171 139 A CA 1.619 53.704 52.037 0.081 0.000 0.640 139 A CB -0.696 18.303 19.000 -0.002 0.000 0.811 139 A HN 0.385 nan 8.150 nan 0.000 0.451 140 L N -1.438 119.777 121.223 -0.013 0.000 2.599 140 L HA 0.080 4.420 4.340 -0.000 0.000 0.230 140 L C 2.366 179.205 176.870 -0.053 0.000 1.141 140 L CA 0.268 55.088 54.840 -0.033 0.000 0.877 140 L CB -0.312 41.675 42.059 -0.120 0.000 1.009 140 L HN 0.434 nan 8.230 nan 0.000 0.447 141 R N 0.981 121.444 120.500 -0.061 0.000 2.062 141 R HA -0.082 4.258 4.340 -0.000 0.000 0.229 141 R C 1.030 177.260 176.300 -0.116 0.000 1.128 141 R CA 1.287 57.339 56.100 -0.080 0.000 0.960 141 R CB 0.258 30.515 30.300 -0.073 0.000 0.855 141 R HN 0.312 nan 8.270 nan 0.000 0.432 142 E N -0.870 119.201 120.200 -0.216 0.000 2.789 142 E HA 0.147 4.497 4.350 -0.000 0.000 0.208 142 E C -1.130 175.134 176.600 -0.560 0.000 0.988 142 E CA -0.116 56.069 56.400 -0.358 0.000 1.092 142 E CB 0.912 30.358 29.700 -0.423 0.000 1.066 142 E HN 0.385 nan 8.360 nan 0.000 0.465 143 H N -1.409 117.645 119.070 -0.027 0.000 2.996 143 H HA 0.347 4.903 4.556 -0.000 0.000 0.368 143 H C 0.291 175.603 175.328 -0.027 0.000 1.185 143 H CA -0.855 55.180 56.048 -0.021 0.000 1.160 143 H CB 1.391 31.137 29.762 -0.026 0.000 1.820 143 H HN -0.105 nan 8.280 nan 0.000 0.547 144 R N 0.917 121.489 120.500 0.120 0.000 2.334 144 R HA 0.522 4.862 4.340 -0.000 0.000 0.216 144 R C -0.277 176.035 176.300 0.019 0.000 0.905 144 R CA 0.287 56.414 56.100 0.044 0.000 1.064 144 R CB 0.836 31.157 30.300 0.036 0.000 1.046 144 R HN 0.461 nan 8.270 nan 0.000 0.508 145 A N 0.578 123.417 122.820 0.032 0.000 2.597 145 A HA 0.560 4.880 4.320 -0.000 0.000 0.292 145 A C -1.247 176.336 177.584 -0.001 0.000 1.057 145 A CA -0.826 51.219 52.037 0.013 0.000 0.674 145 A CB 1.074 20.067 19.000 -0.011 0.000 1.278 145 A HN 0.314 nan 8.150 nan 0.000 0.416 146 C N -0.018 119.298 119.300 0.027 0.000 3.239 146 C HA 0.815 5.275 4.460 -0.000 0.000 0.329 146 C C -1.217 173.807 174.990 0.056 0.000 1.252 146 C CA -0.883 58.136 59.018 0.002 0.000 1.323 146 C CB 0.025 27.753 27.740 -0.021 0.000 1.663 146 C HN 0.974 nan 8.230 nan 0.000 0.487 147 L N 1.954 123.182 121.223 0.007 0.000 2.309 147 L HA 0.611 4.951 4.340 -0.000 0.000 0.282 147 L C -0.255 176.633 176.870 0.031 0.000 1.036 147 L CA -0.555 54.289 54.840 0.007 0.000 0.806 147 L CB 1.520 43.544 42.059 -0.057 0.000 1.220 147 L HN 0.743 nan 8.230 nan 0.000 0.429 148 L N 4.159 125.437 121.223 0.091 0.000 2.301 148 L HA 0.417 4.757 4.340 -0.000 0.000 0.278 148 L C 0.146 177.013 176.870 -0.005 0.000 1.022 148 L CA -0.930 53.981 54.840 0.119 0.000 0.854 148 L CB 0.806 43.058 42.059 0.322 0.000 1.226 148 L HN 0.600 nan 8.230 nan 0.000 0.429 149 R N 3.868 124.278 120.500 -0.149 0.000 2.870 149 R HA -0.144 4.196 4.340 -0.000 0.000 0.283 149 R C 1.260 177.258 176.300 -0.504 0.000 0.805 149 R CA 1.427 57.296 56.100 -0.384 0.000 1.110 149 R CB -0.201 29.905 30.300 -0.323 0.000 0.900 149 R HN 0.905 nan 8.270 nan 0.000 0.406 150 G N 3.304 111.665 108.800 -0.731 0.000 2.225 150 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.272 150 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.272 150 G C 0.354 175.220 174.900 -0.058 0.000 0.996 150 G CA 1.071 45.937 45.100 -0.390 0.000 0.710 150 G HN 0.909 nan 8.290 nan 0.000 0.522 151 H N -0.583 118.501 119.070 0.022 0.000 2.662 151 H HA 0.452 5.008 4.556 -0.000 0.000 0.268 151 H C 1.470 176.952 175.328 0.258 0.000 1.152 151 H CA -0.160 55.984 56.048 0.161 0.000 1.072 151 H CB 0.670 30.534 29.762 0.170 0.000 1.660 151 H HN 1.092 nan 8.280 nan 0.000 0.584 152 G N 0.974 109.944 108.800 0.283 0.000 2.725 152 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.220 152 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.220 152 G C -0.616 174.246 174.900 -0.064 0.000 1.357 152 G CA -0.469 44.664 45.100 0.055 0.000 0.866 152 G HN 0.514 nan 8.290 nan 0.000 0.548 153 A N -1.090 121.602 122.820 -0.214 0.000 2.387 153 A HA 0.974 5.294 4.320 -0.000 0.000 0.303 153 A C -1.074 176.312 177.584 -0.331 0.000 1.145 153 A CA -0.526 51.422 52.037 -0.149 0.000 0.801 153 A CB 1.347 20.290 19.000 -0.094 0.000 1.342 153 A HN 1.424 nan 8.150 nan 0.000 0.440 154 F N -0.502 119.409 119.950 -0.066 0.000 2.556 154 F HA 0.684 5.210 4.527 -0.000 0.000 0.314 154 F C 0.398 176.131 175.800 -0.112 0.000 1.106 154 F CA -0.196 57.734 58.000 -0.116 0.000 0.911 154 F CB 2.559 41.429 39.000 -0.215 0.000 1.190 154 F HN 0.761 nan 8.300 nan 0.000 0.448 155 A N 2.442 125.294 122.820 0.052 0.000 2.393 155 A HA 0.851 5.171 4.320 -0.000 0.000 0.306 155 A C -1.452 176.111 177.584 -0.036 0.000 1.050 155 A CA -0.709 51.321 52.037 -0.012 0.000 0.724 155 A CB 1.295 20.259 19.000 -0.059 0.000 1.248 155 A HN 0.512 nan 8.150 nan 0.000 0.424 156 V N 0.834 120.718 119.914 -0.050 0.000 2.834 156 V HA 0.800 4.920 4.120 -0.000 0.000 0.313 156 V C 0.816 176.878 176.094 -0.053 0.000 1.060 156 V CA -0.029 62.230 62.300 -0.069 0.000 0.989 156 V CB 2.037 33.813 31.823 -0.079 0.000 1.041 156 V HN 1.208 nan 8.190 nan 0.000 0.459 157 G N 1.770 110.548 108.800 -0.036 0.000 2.544 157 G HA2 0.579 4.539 3.960 -0.000 0.000 0.313 157 G HA3 0.579 4.539 3.960 -0.000 0.000 0.313 157 G C -0.147 174.756 174.900 0.005 0.000 1.316 157 G CA -0.422 44.665 45.100 -0.022 0.000 0.944 157 G HN 0.652 nan 8.290 nan 0.000 0.489 158 L N 1.034 122.258 121.223 0.002 0.000 2.616 158 L HA 0.255 4.595 4.340 -0.000 0.000 0.229 158 L C 1.360 178.246 176.870 0.026 0.000 1.110 158 L CA -0.102 54.749 54.840 0.018 0.000 0.884 158 L CB -0.040 42.026 42.059 0.012 0.000 1.115 158 L HN 0.328 nan 8.230 nan 0.000 0.481 159 K N 0.975 121.387 120.400 0.020 0.000 2.380 159 K HA -0.097 4.223 4.320 -0.000 0.000 0.267 159 K C 1.250 177.872 176.600 0.037 0.000 0.990 159 K CA 0.192 56.493 56.287 0.023 0.000 0.946 159 K CB 0.778 33.285 32.500 0.013 0.000 0.937 159 K HN 0.018 nan 8.250 nan 0.000 0.491 160 E N 1.814 122.035 120.200 0.035 0.000 2.046 160 E HA -0.094 4.256 4.350 -0.000 0.000 0.190 160 E C -0.202 176.426 176.600 0.047 0.000 0.982 160 E CA 0.529 56.954 56.400 0.041 0.000 0.800 160 E CB 0.104 29.825 29.700 0.034 0.000 0.756 160 E HN 0.643 nan 8.360 nan 0.000 0.449 161 A N 2.616 125.461 122.820 0.042 0.000 2.476 161 A HA 0.081 4.401 4.320 -0.000 0.000 0.275 161 A C -1.513 176.108 177.584 0.062 0.000 1.133 161 A CA -1.024 51.042 52.037 0.049 0.000 0.797 161 A CB 0.074 19.099 19.000 0.041 0.000 1.081 161 A HN 0.243 nan 8.150 nan 0.000 0.510 162 P HA -0.296 nan 4.420 nan 0.000 0.217 162 P C 0.791 178.155 177.300 0.106 0.000 1.162 162 P CA 2.162 65.329 63.100 0.112 0.000 0.901 162 P CB 0.139 31.924 31.700 0.141 0.000 0.793 163 E N 0.724 120.988 120.200 0.108 0.000 2.058 163 E HA -0.200 4.150 4.350 -0.000 0.000 0.194 163 E C 2.109 178.722 176.600 0.022 0.000 0.997 163 E CA 1.388 57.836 56.400 0.080 0.000 0.801 163 E CB -1.109 28.645 29.700 0.090 0.000 0.746 163 E HN 0.467 nan 8.360 nan 0.000 0.450 164 E N 0.763 120.979 120.200 0.026 0.000 2.204 164 E HA -0.154 4.196 4.350 -0.000 0.000 0.195 164 E C 2.088 178.686 176.600 -0.003 0.000 0.990 164 E CA 0.823 57.227 56.400 0.007 0.000 0.821 164 E CB -0.198 29.510 29.700 0.013 0.000 0.750 164 E HN 0.352 nan 8.360 nan 0.000 0.477 165 A N 1.428 124.255 122.820 0.013 0.000 1.873 165 A HA -0.162 4.158 4.320 -0.000 0.000 0.215 165 A C 2.181 179.757 177.584 -0.014 0.000 1.186 165 A CA 0.949 52.993 52.037 0.011 0.000 0.616 165 A CB -0.563 18.466 19.000 0.049 0.000 0.823 165 A HN 0.215 nan 8.150 nan 0.000 0.442 166 L N -0.004 121.201 121.223 -0.029 0.000 2.012 166 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 166 L C 2.301 179.122 176.870 -0.082 0.000 1.073 166 L CA 1.738 56.519 54.840 -0.099 0.000 0.748 166 L CB -0.415 41.513 42.059 -0.219 0.000 0.891 166 L HN 0.392 nan 8.230 nan 0.000 0.431 167 L N -0.719 120.471 121.223 -0.055 0.000 2.131 167 L HA -0.227 4.113 4.340 -0.000 0.000 0.210 167 L C 2.527 179.398 176.870 0.003 0.000 1.092 167 L CA 1.801 56.649 54.840 0.013 0.000 0.759 167 L CB -0.811 41.246 42.059 -0.003 0.000 0.903 167 L HN 0.520 nan 8.230 nan 0.000 0.435 168 E N 0.332 120.501 120.200 -0.052 0.000 2.058 168 E HA -0.229 4.120 4.350 -0.000 0.000 0.194 168 E C 2.175 178.695 176.600 -0.132 0.000 0.997 168 E CA 1.360 57.694 56.400 -0.110 0.000 0.801 168 E CB 0.122 29.770 29.700 -0.087 0.000 0.746 168 E HN 0.444 nan 8.360 nan 0.000 0.450 169 A N 0.743 123.511 122.820 -0.086 0.000 1.825 169 A HA -0.217 4.103 4.320 -0.000 0.000 0.214 169 A C 2.119 179.632 177.584 -0.118 0.000 1.206 169 A CA 1.603 53.585 52.037 -0.091 0.000 0.609 169 A CB -1.424 17.542 19.000 -0.057 0.000 0.851 169 A HN 0.623 nan 8.150 nan 0.000 0.445 170 Y N 1.042 121.226 120.300 -0.194 0.000 2.132 170 Y HA -0.259 4.291 4.550 0.000 0.000 0.280 170 Y C 2.251 178.048 175.900 -0.173 0.000 1.193 170 Y CA 1.905 59.877 58.100 -0.214 0.000 1.157 170 Y CB -0.849 37.443 38.460 -0.280 0.000 0.966 170 Y HN 0.224 nan 8.280 nan 0.000 0.511 171 G N 0.968 109.473 108.800 -0.492 0.000 2.480 171 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.216 171 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.216 171 G C 1.655 176.293 174.900 -0.437 0.000 1.200 171 G CA 1.484 46.263 45.100 -0.534 0.000 0.782 171 G HN 0.498 nan 8.290 nan 0.000 0.554 172 L N -0.456 120.570 121.223 -0.328 0.000 2.127 172 L HA -0.129 4.211 4.340 -0.000 0.000 0.211 172 L C 2.843 179.586 176.870 -0.212 0.000 1.089 172 L CA 1.311 56.001 54.840 -0.250 0.000 0.757 172 L CB -0.371 41.574 42.059 -0.189 0.000 0.899 172 L HN 0.275 nan 8.230 nan 0.000 0.434 173 M N -0.422 119.030 119.600 -0.247 0.000 2.086 173 M HA -0.202 4.278 4.480 -0.000 0.000 0.261 173 M C 2.308 178.474 176.300 -0.223 0.000 1.067 173 M CA 2.071 57.247 55.300 -0.207 0.000 1.116 173 M CB -0.661 31.819 32.600 -0.200 0.000 1.348 173 M HN 0.004 nan 8.290 nan 0.000 0.407 174 T N -0.292 114.059 114.554 -0.340 0.000 2.720 174 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 174 T C 1.620 176.215 174.700 -0.176 0.000 1.037 174 T CA 2.115 64.044 62.100 -0.286 0.000 1.144 174 T CB -0.371 68.239 68.868 -0.430 0.000 0.864 174 T HN 0.547 nan 8.240 nan 0.000 0.444 175 T N 2.173 116.627 114.554 -0.166 0.000 2.746 175 T HA -0.069 4.281 4.350 -0.000 0.000 0.267 175 T C 1.789 176.454 174.700 -0.060 0.000 1.039 175 T CA 1.168 63.220 62.100 -0.081 0.000 1.142 175 T CB -0.460 68.385 68.868 -0.038 0.000 0.866 175 T HN 0.184 nan 8.240 nan 0.000 0.444 176 L N 1.585 122.763 121.223 -0.076 0.000 1.971 176 L HA -0.135 4.205 4.340 -0.000 0.000 0.215 176 L C 2.475 179.309 176.870 -0.060 0.000 1.072 176 L CA 2.132 56.936 54.840 -0.061 0.000 0.758 176 L CB -0.753 41.263 42.059 -0.071 0.000 0.889 176 L HN 0.141 nan 8.230 nan 0.000 0.433 177 E N -0.182 119.975 120.200 -0.072 0.000 2.130 177 E HA -0.309 4.041 4.350 -0.000 0.000 0.196 177 E C 2.139 178.707 176.600 -0.053 0.000 0.998 177 E CA 1.836 58.198 56.400 -0.062 0.000 0.806 177 E CB -0.329 29.333 29.700 -0.064 0.000 0.738 177 E HN 0.683 nan 8.360 nan 0.000 0.459 178 E N -0.619 119.552 120.200 -0.048 0.000 2.077 178 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 178 E C 1.959 178.544 176.600 -0.026 0.000 0.989 178 E CA 1.435 57.819 56.400 -0.027 0.000 0.800 178 E CB -0.199 29.487 29.700 -0.024 0.000 0.746 178 E HN 0.190 nan 8.360 nan 0.000 0.452 179 S N 0.077 115.759 115.700 -0.030 0.000 2.383 179 S HA -0.082 4.388 4.470 -0.000 0.000 0.227 179 S C 1.915 176.490 174.600 -0.042 0.000 1.026 179 S CA 0.876 59.059 58.200 -0.029 0.000 0.981 179 S CB -0.127 63.060 63.200 -0.022 0.000 0.818 179 S HN 0.489 nan 8.310 nan 0.000 0.472 180 A N 1.186 123.974 122.820 -0.053 0.000 1.930 180 A HA -0.109 4.211 4.320 -0.000 0.000 0.217 180 A C 2.081 179.593 177.584 -0.121 0.000 1.175 180 A CA 1.049 53.046 52.037 -0.066 0.000 0.627 180 A CB -0.450 18.515 19.000 -0.059 0.000 0.815 180 A HN 0.513 nan 8.150 nan 0.000 0.443 181 Q N -0.511 119.200 119.800 -0.148 0.000 2.046 181 Q HA -0.082 4.258 4.340 -0.000 0.000 0.200 181 Q C 2.067 177.860 176.000 -0.346 0.000 0.975 181 Q CA 1.419 57.032 55.803 -0.317 0.000 0.836 181 Q CB -0.292 28.348 28.738 -0.162 0.000 0.896 181 Q HN 0.716 nan 8.270 nan 0.000 0.428 182 I N 0.800 121.325 120.570 -0.076 0.000 2.226 182 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 182 I C 2.206 178.342 176.117 0.032 0.000 1.100 182 I CA 1.079 62.404 61.300 0.041 0.000 1.374 182 I CB -0.213 37.805 38.000 0.029 0.000 1.057 182 I HN 0.209 nan 8.210 nan 0.000 0.413 183 L N -0.128 121.085 121.223 -0.017 0.000 2.017 183 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 183 L C 2.574 179.477 176.870 0.055 0.000 1.073 183 L CA 1.119 55.981 54.840 0.036 0.000 0.745 183 L CB -0.563 41.501 42.059 0.009 0.000 0.894 183 L HN 0.275 nan 8.230 nan 0.000 0.432 184 L N -1.087 120.089 121.223 -0.079 0.000 1.994 184 L HA -0.253 4.087 4.340 -0.000 0.000 0.208 184 L C 2.474 179.335 176.870 -0.015 0.000 1.071 184 L CA 1.751 56.531 54.840 -0.101 0.000 0.745 184 L CB -0.535 41.376 42.059 -0.247 0.000 0.892 184 L HN 0.095 nan 8.230 nan 0.000 0.431 185 Y N -1.037 119.317 120.300 0.091 0.000 2.070 185 Y HA -0.366 4.184 4.550 -0.000 0.000 0.280 185 Y C 2.816 178.795 175.900 0.132 0.000 1.148 185 Y CA 1.602 59.757 58.100 0.092 0.000 1.125 185 Y CB -0.825 37.665 38.460 0.050 0.000 0.975 185 Y HN 0.388 nan 8.280 nan 0.000 0.492 186 H N 1.042 120.226 119.070 0.191 0.000 2.472 186 H HA -0.241 4.315 4.556 -0.000 0.000 0.296 186 H C 2.320 177.754 175.328 0.178 0.000 1.120 186 H CA 1.988 58.119 56.048 0.139 0.000 1.250 186 H CB -0.029 29.779 29.762 0.077 0.000 1.366 186 H HN 0.337 nan 8.280 nan 0.000 0.524 187 R N 0.097 120.629 120.500 0.054 0.000 2.087 187 R HA 0.048 4.388 4.340 -0.000 0.000 0.216 187 R C 2.824 179.147 176.300 0.038 0.000 1.114 187 R CA 0.441 56.526 56.100 -0.025 0.000 1.002 187 R CB 0.042 30.372 30.300 0.049 0.000 0.903 187 R HN 0.256 nan 8.270 nan 0.000 0.445 188 L N 0.309 121.600 121.223 0.113 0.000 2.129 188 L HA -0.258 4.082 4.340 -0.000 0.000 0.212 188 L C 2.365 179.316 176.870 0.135 0.000 1.087 188 L CA 1.489 56.400 54.840 0.118 0.000 0.757 188 L CB -0.677 41.484 42.059 0.169 0.000 0.896 188 L HN 0.534 nan 8.230 nan 0.000 0.434 189 W N 1.389 122.678 121.300 -0.018 0.000 2.452 189 W HA -0.217 4.443 4.660 0.000 0.000 0.313 189 W C 2.518 178.992 176.519 -0.075 0.000 1.176 189 W CA 1.620 58.944 57.345 -0.035 0.000 1.350 189 W CB -0.331 29.119 29.460 -0.016 0.000 1.148 189 W HN 0.240 nan 8.180 nan 0.000 0.498 190 Q N 0.713 120.576 119.800 0.104 0.000 2.077 190 Q HA -0.085 4.255 4.340 -0.000 0.000 0.206 190 Q C 1.987 177.925 176.000 -0.105 0.000 0.989 190 Q CA 2.792 58.571 55.803 -0.041 0.000 0.853 190 Q CB -0.953 27.695 28.738 -0.151 0.000 0.907 190 Q HN 0.165 nan 8.270 nan 0.000 0.418 191 G N 0.671 109.423 108.800 -0.079 0.000 2.434 191 G HA2 0.115 4.075 3.960 -0.000 0.000 0.150 191 G HA3 0.115 4.075 3.960 -0.000 0.000 0.150 191 G C -0.026 174.811 174.900 -0.105 0.000 1.744 191 G CA 0.314 45.370 45.100 -0.073 0.000 0.973 191 G HN 0.723 nan 8.290 nan 0.000 0.397 192 A N -1.214 121.555 122.820 -0.085 0.000 2.632 192 A HA 0.501 4.821 4.320 -0.000 0.000 0.229 192 A C 1.163 178.639 177.584 -0.180 0.000 1.047 192 A CA 1.431 53.406 52.037 -0.103 0.000 0.754 192 A CB -0.995 17.965 19.000 -0.068 0.000 0.969 192 A HN 2.643 nan 8.150 nan 0.000 0.509 193 G N -0.330 108.359 108.800 -0.185 0.000 2.692 193 G HA2 0.613 4.573 3.960 -0.000 0.000 0.686 193 G HA3 0.613 4.573 3.960 -0.000 0.000 0.686 193 G C -1.142 173.583 174.900 -0.292 0.000 1.243 193 G CA 0.140 45.081 45.100 -0.264 0.000 0.782 193 G HN 2.792 nan 8.290 nan 0.000 0.625 194 P HA 0.000 nan 4.420 nan 0.000 0.216 194 P CA 0.000 62.972 63.100 -0.214 0.000 0.800 194 P CB 0.000 nan 31.700 nan 0.000 0.726