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 1nsl_1_A DATA FIRST_RESID 0 DATA SEQUENCE GXFTCKVNEH ITIRLLEPKD AERLAELIIQ NQQRLGKWLF FXXXXSSADT DATA SEQUENCE YRETIIPDWR RQYADLNGIE AGLLYDGSLC GXISLHNLDQ VNRKAEIGYW DATA SEQUENCE IAKEFEGKGI ITAACRKLIT YAFEELELNR VAICAAVGNE KSRAVPERIG DATA SEQUENCE FLEEGKARDG LYVNGXHHDL VYYSLLKREW 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 0 G C 0.000 174.796 174.900 -0.174 0.000 0.946 0 G CA 0.000 45.033 45.100 -0.111 0.000 0.502 3 T N 0.989 115.619 114.554 0.126 0.000 2.787 3 T HA 0.523 4.873 4.350 -0.000 0.000 0.297 3 T C -1.980 172.716 174.700 -0.007 0.000 1.221 3 T CA -0.612 61.499 62.100 0.019 0.000 1.006 3 T CB 2.246 71.107 68.868 -0.011 0.000 1.328 3 T HN 0.767 nan 8.240 nan 0.000 0.509 4 C N 3.014 122.287 119.300 -0.044 0.000 2.654 4 C HA 0.621 5.081 4.460 -0.000 0.000 0.315 4 C C -0.231 174.728 174.990 -0.051 0.000 1.054 4 C CA -0.858 58.130 59.018 -0.050 0.000 1.419 4 C CB -1.011 26.681 27.740 -0.080 0.000 1.889 4 C HN 0.891 nan 8.230 nan 0.000 0.447 5 K N 4.156 124.533 120.400 -0.039 0.000 2.339 5 K HA 0.334 4.654 4.320 -0.000 0.000 0.286 5 K C 0.710 177.286 176.600 -0.039 0.000 1.050 5 K CA -0.149 56.108 56.287 -0.049 0.000 0.956 5 K CB 1.045 33.517 32.500 -0.048 0.000 0.990 5 K HN 0.650 nan 8.250 nan 0.000 0.475 6 V N 4.231 124.118 119.914 -0.046 0.000 2.426 6 V HA -0.070 4.050 4.120 -0.000 0.000 0.242 6 V C 0.783 176.861 176.094 -0.027 0.000 1.036 6 V CA 1.587 63.871 62.300 -0.026 0.000 1.044 6 V CB -0.665 31.144 31.823 -0.023 0.000 0.688 6 V HN 1.064 nan 8.190 nan 0.000 0.462 7 N N -1.436 117.232 118.700 -0.055 0.000 3.575 7 N HA 0.182 4.922 4.740 -0.000 0.000 0.343 7 N C -0.925 174.485 175.510 -0.166 0.000 1.574 7 N CA -0.853 52.148 53.050 -0.083 0.000 0.832 7 N CB 1.399 39.855 38.487 -0.052 0.000 2.151 7 N HN 0.076 nan 8.380 nan 0.000 0.552 8 E N -0.478 119.553 120.200 -0.282 0.000 2.397 8 E HA 0.060 4.410 4.350 -0.000 0.000 0.254 8 E C -0.176 176.079 176.600 -0.576 0.000 1.231 8 E CA 0.067 56.174 56.400 -0.489 0.000 0.954 8 E CB 0.158 29.449 29.700 -0.683 0.000 1.024 8 E HN 0.602 nan 8.360 nan 0.000 0.481 9 H N -1.371 117.521 119.070 -0.296 0.000 5.117 9 H HA -0.259 4.297 4.556 -0.000 0.000 0.074 9 H C 0.195 175.206 175.328 -0.529 0.000 0.550 9 H CA 1.761 57.442 56.048 -0.611 0.000 1.091 9 H CB -1.198 27.997 29.762 -0.945 0.000 0.520 9 H HN 0.381 nan 8.280 nan 0.000 0.712 10 I N 2.442 122.905 120.570 -0.180 0.000 2.359 10 I HA 0.281 4.451 4.170 -0.000 0.000 0.284 10 I C 0.039 176.097 176.117 -0.098 0.000 1.018 10 I CA 0.103 61.342 61.300 -0.101 0.000 1.173 10 I CB 1.706 39.703 38.000 -0.005 0.000 1.326 10 I HN 0.025 nan 8.210 nan 0.000 0.462 11 T N 6.883 121.372 114.554 -0.108 0.000 2.863 11 T HA 0.626 4.976 4.350 -0.000 0.000 0.285 11 T C -0.199 174.437 174.700 -0.108 0.000 1.009 11 T CA -0.399 61.642 62.100 -0.099 0.000 0.989 11 T CB 1.713 70.522 68.868 -0.099 0.000 1.004 11 T HN 0.228 nan 8.240 nan 0.000 0.455 12 I N 3.660 124.168 120.570 -0.102 0.000 2.377 12 I HA 0.666 4.836 4.170 -0.000 0.000 0.293 12 I C 0.129 176.173 176.117 -0.121 0.000 0.987 12 I CA -0.829 60.398 61.300 -0.121 0.000 1.185 12 I CB 1.402 39.331 38.000 -0.118 0.000 1.341 12 I HN 0.551 nan 8.210 nan 0.000 0.455 13 R N 5.969 126.388 120.500 -0.136 0.000 2.629 13 R HA 0.473 4.813 4.340 -0.000 0.000 0.266 13 R C -1.658 174.554 176.300 -0.148 0.000 1.051 13 R CA -0.937 55.086 56.100 -0.128 0.000 0.895 13 R CB 1.260 31.503 30.300 -0.095 0.000 1.246 13 R HN 0.470 nan 8.270 nan 0.000 0.459 14 L N 3.120 124.238 121.223 -0.175 0.000 2.554 14 L HA 0.006 4.346 4.340 -0.000 0.000 0.293 14 L C 0.119 176.946 176.870 -0.072 0.000 1.252 14 L CA 0.615 55.354 54.840 -0.168 0.000 0.862 14 L CB 0.110 42.051 42.059 -0.196 0.000 1.113 14 L HN 0.585 nan 8.230 nan 0.000 0.510 15 L N 2.963 124.185 121.223 -0.003 0.000 2.488 15 L HA 0.393 4.733 4.340 -0.000 0.000 0.249 15 L C -0.083 176.833 176.870 0.076 0.000 1.151 15 L CA -0.308 54.563 54.840 0.052 0.000 0.806 15 L CB 0.576 42.719 42.059 0.140 0.000 1.261 15 L HN 0.578 nan 8.230 nan 0.000 0.484 16 E N -1.061 119.185 120.200 0.076 0.000 2.413 16 E HA 0.238 4.588 4.350 -0.000 0.000 0.277 16 E C -2.190 174.452 176.600 0.070 0.000 0.958 16 E CA -1.548 54.892 56.400 0.068 0.000 0.779 16 E CB 1.906 31.627 29.700 0.034 0.000 1.278 16 E HN 0.162 nan 8.360 nan 0.000 0.456 17 P HA -0.307 nan 4.420 nan 0.000 0.218 17 P C 0.992 178.319 177.300 0.045 0.000 1.152 17 P CA 1.971 65.105 63.100 0.055 0.000 0.857 17 P CB 0.113 31.837 31.700 0.040 0.000 0.787 18 K N -1.126 119.293 120.400 0.031 0.000 2.217 18 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 18 K C 1.382 177.992 176.600 0.016 0.000 1.051 18 K CA 1.432 57.731 56.287 0.019 0.000 0.952 18 K CB -0.812 31.693 32.500 0.009 0.000 0.736 18 K HN -0.013 nan 8.250 nan 0.000 0.453 19 D N 1.563 121.973 120.400 0.017 0.000 2.354 19 D HA -0.116 4.524 4.640 -0.000 0.000 0.216 19 D C 1.762 178.067 176.300 0.008 0.000 0.970 19 D CA 1.092 55.096 54.000 0.008 0.000 0.905 19 D CB -0.006 40.804 40.800 0.016 0.000 0.903 19 D HN 0.466 nan 8.370 nan 0.000 0.508 20 A N 1.375 124.213 122.820 0.030 0.000 1.851 20 A HA -0.251 4.069 4.320 -0.000 0.000 0.216 20 A C 2.090 179.676 177.584 0.003 0.000 1.195 20 A CA 1.505 53.561 52.037 0.032 0.000 0.622 20 A CB -0.593 18.463 19.000 0.094 0.000 0.831 20 A HN 0.204 nan 8.150 nan 0.000 0.444 21 E N -0.973 119.236 120.200 0.016 0.000 2.086 21 E HA -0.303 4.047 4.350 -0.000 0.000 0.200 21 E C 2.300 178.897 176.600 -0.005 0.000 1.012 21 E CA 1.778 58.185 56.400 0.012 0.000 0.812 21 E CB -0.227 29.482 29.700 0.014 0.000 0.743 21 E HN 0.673 nan 8.360 nan 0.000 0.453 22 R N 0.779 121.272 120.500 -0.012 0.000 2.075 22 R HA -0.108 4.232 4.340 -0.000 0.000 0.226 22 R C 2.447 178.728 176.300 -0.032 0.000 1.114 22 R CA 0.705 56.797 56.100 -0.013 0.000 0.972 22 R CB -0.277 30.018 30.300 -0.009 0.000 0.869 22 R HN 0.137 nan 8.270 nan 0.000 0.437 23 L N 0.927 122.109 121.223 -0.069 0.000 2.013 23 L HA -0.116 4.224 4.340 -0.000 0.000 0.212 23 L C 2.298 179.073 176.870 -0.159 0.000 1.073 23 L CA 2.316 57.086 54.840 -0.117 0.000 0.753 23 L CB -0.669 41.263 42.059 -0.213 0.000 0.890 23 L HN 0.313 nan 8.230 nan 0.000 0.432 24 A N -0.756 121.959 122.820 -0.174 0.000 1.930 24 A HA -0.253 4.067 4.320 -0.000 0.000 0.217 24 A C 2.291 179.862 177.584 -0.023 0.000 1.175 24 A CA 1.600 53.586 52.037 -0.085 0.000 0.627 24 A CB -0.749 18.265 19.000 0.022 0.000 0.815 24 A HN 0.677 nan 8.150 nan 0.000 0.443 25 E N -0.653 119.541 120.200 -0.011 0.000 2.077 25 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 25 E C 1.715 178.324 176.600 0.014 0.000 0.989 25 E CA 1.310 57.715 56.400 0.008 0.000 0.800 25 E CB -0.237 29.471 29.700 0.014 0.000 0.746 25 E HN 0.353 nan 8.360 nan 0.000 0.452 26 L N 0.663 121.899 121.223 0.021 0.000 2.291 26 L HA 0.037 4.377 4.340 -0.000 0.000 0.214 26 L C 1.944 178.832 176.870 0.030 0.000 1.120 26 L CA 1.176 56.054 54.840 0.063 0.000 0.799 26 L CB -0.041 42.083 42.059 0.108 0.000 0.925 26 L HN 0.325 nan 8.230 nan 0.000 0.446 27 I N -1.843 118.704 120.570 -0.038 0.000 3.035 27 I HA -0.152 4.018 4.170 -0.000 0.000 0.271 27 I C 2.022 178.096 176.117 -0.072 0.000 1.190 27 I CA 0.539 61.754 61.300 -0.141 0.000 1.472 27 I CB 0.165 38.084 38.000 -0.135 0.000 1.116 27 I HN 0.135 nan 8.210 nan 0.000 0.443 28 I N 0.339 120.897 120.570 -0.020 0.000 2.286 28 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 28 I C 2.114 178.236 176.117 0.009 0.000 1.104 28 I CA 1.115 62.420 61.300 0.008 0.000 1.397 28 I CB -0.288 37.723 38.000 0.018 0.000 1.072 28 I HN 0.193 nan 8.210 nan 0.000 0.417 29 Q N 0.698 120.502 119.800 0.006 0.000 2.561 29 Q HA -0.105 4.235 4.340 -0.000 0.000 0.217 29 Q C 0.831 176.831 176.000 0.000 0.000 0.980 29 Q CA 0.792 56.601 55.803 0.009 0.000 0.927 29 Q CB -0.086 28.663 28.738 0.018 0.000 0.980 29 Q HN 0.597 nan 8.270 nan 0.000 0.525 30 N N -2.130 116.558 118.700 -0.020 0.000 2.036 30 N HA -0.032 4.708 4.740 -0.000 0.000 0.228 30 N C 1.575 177.064 175.510 -0.034 0.000 1.368 30 N CA 0.711 53.734 53.050 -0.046 0.000 0.846 30 N CB 0.380 38.803 38.487 -0.106 0.000 1.145 30 N HN 0.158 nan 8.380 nan 0.000 0.502 31 Q N 1.269 121.074 119.800 0.009 0.000 2.135 31 Q HA -0.333 4.007 4.340 -0.000 0.000 0.218 31 Q C 1.853 177.934 176.000 0.135 0.000 1.058 31 Q CA 3.025 58.894 55.803 0.111 0.000 0.926 31 Q CB -2.024 26.789 28.738 0.125 0.000 1.065 31 Q HN 0.639 nan 8.270 nan 0.000 0.433 32 Q N 0.028 119.872 119.800 0.073 0.000 2.292 32 Q HA 0.513 4.853 4.340 -0.000 0.000 0.247 32 Q C 1.487 177.513 176.000 0.043 0.000 0.911 32 Q CA 0.939 56.767 55.803 0.043 0.000 0.948 32 Q CB -0.339 28.414 28.738 0.025 0.000 1.093 32 Q HN 0.766 nan 8.270 nan 0.000 0.428 33 R N -1.344 119.193 120.500 0.062 0.000 3.350 33 R HA 0.193 4.533 4.340 -0.000 0.000 0.148 33 R C -0.333 176.071 176.300 0.173 0.000 0.732 33 R CA 0.124 56.289 56.100 0.109 0.000 1.152 33 R CB 0.254 30.602 30.300 0.080 0.000 1.613 33 R HN 0.488 nan 8.270 nan 0.000 0.529 34 L N 1.411 122.676 121.223 0.071 0.000 2.678 34 L HA 0.414 4.754 4.340 -0.000 0.000 0.276 34 L C 0.711 177.713 176.870 0.221 0.000 1.142 34 L CA 1.145 56.044 54.840 0.097 0.000 0.961 34 L CB 0.400 42.287 42.059 -0.286 0.000 1.291 34 L HN 0.518 nan 8.230 nan 0.000 0.476 35 G N 1.940 110.877 108.800 0.229 0.000 4.081 35 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.192 35 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.192 35 G C 1.034 175.985 174.900 0.086 0.000 0.917 35 G CA -0.227 44.953 45.100 0.135 0.000 0.915 35 G HN 0.434 nan 8.290 nan 0.000 0.330 36 K N -0.384 120.062 120.400 0.077 0.000 2.211 36 K HA 0.019 4.339 4.320 -0.000 0.000 0.203 36 K C 1.343 177.874 176.600 -0.116 0.000 1.050 36 K CA 1.088 57.337 56.287 -0.063 0.000 0.945 36 K CB -0.071 32.380 32.500 -0.081 0.000 0.732 36 K HN 0.415 nan 8.250 nan 0.000 0.451 37 W N 1.296 122.614 121.300 0.030 0.000 3.400 37 W HA 0.290 4.950 4.660 -0.001 0.000 0.347 37 W C -0.473 176.094 176.519 0.080 0.000 1.218 37 W CA -0.164 57.221 57.345 0.066 0.000 1.837 37 W CB -0.421 29.119 29.460 0.133 0.000 1.067 37 W HN -0.053 nan 8.180 nan 0.000 0.701 38 L N -0.201 121.142 121.223 0.200 0.000 3.548 38 L HA -0.348 3.992 4.340 -0.000 0.000 0.443 38 L C 0.371 177.400 176.870 0.266 0.000 1.286 38 L CA 0.453 55.394 54.840 0.168 0.000 0.863 38 L CB -2.352 39.759 42.059 0.086 0.000 1.734 38 L HN 0.283 nan 8.230 nan 0.000 0.873 39 F N -0.469 119.552 119.950 0.118 0.000 1.921 39 F HA 0.579 5.106 4.527 0.000 0.000 0.221 39 F C 0.751 176.677 175.800 0.210 0.000 1.250 39 F CA 0.558 58.626 58.000 0.113 0.000 1.296 39 F CB 0.546 39.542 39.000 -0.007 0.000 1.897 39 F HN -0.063 nan 8.300 nan 0.000 0.209 46 S N 2.855 118.554 115.700 -0.002 0.000 2.465 46 S HA 0.441 4.911 4.470 -0.000 0.000 0.307 46 S C 1.391 176.046 174.600 0.090 0.000 1.187 46 S CA 0.377 58.592 58.200 0.025 0.000 1.141 46 S CB 0.744 63.931 63.200 -0.022 0.000 1.108 46 S HN 0.619 nan 8.310 nan 0.000 0.525 47 A N 4.124 127.032 122.820 0.147 0.000 2.225 47 A HA -0.185 4.135 4.320 -0.000 0.000 0.222 47 A C 1.903 179.568 177.584 0.136 0.000 1.170 47 A CA 1.912 54.062 52.037 0.188 0.000 0.672 47 A CB -0.496 18.563 19.000 0.097 0.000 0.802 47 A HN 0.907 nan 8.150 nan 0.000 0.481 48 D N -1.099 119.340 120.400 0.065 0.000 2.183 48 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 48 D C 1.868 178.162 176.300 -0.011 0.000 0.962 48 D CA 1.646 55.661 54.000 0.025 0.000 0.849 48 D CB -0.043 40.758 40.800 0.002 0.000 0.978 48 D HN 0.485 nan 8.370 nan 0.000 0.488 49 T N -0.284 114.230 114.554 -0.066 0.000 2.849 49 T HA -0.175 4.175 4.350 -0.000 0.000 0.270 49 T C 1.783 176.334 174.700 -0.247 0.000 1.066 49 T CA 0.932 62.921 62.100 -0.186 0.000 1.130 49 T CB -0.445 68.252 68.868 -0.286 0.000 0.864 49 T HN 0.259 nan 8.240 nan 0.000 0.481 50 Y N 0.684 120.928 120.300 -0.094 0.000 2.337 50 Y HA 0.160 4.710 4.550 -0.000 0.000 0.293 50 Y C 2.817 178.664 175.900 -0.088 0.000 1.123 50 Y CA 0.480 58.509 58.100 -0.118 0.000 1.201 50 Y CB -0.039 38.391 38.460 -0.052 0.000 1.011 50 Y HN -0.005 nan 8.280 nan 0.000 0.545 51 R N 0.243 120.797 120.500 0.090 0.000 2.093 51 R HA -0.132 4.208 4.340 -0.000 0.000 0.224 51 R C 1.997 178.302 176.300 0.008 0.000 1.101 51 R CA 1.468 57.601 56.100 0.054 0.000 0.979 51 R CB 0.025 30.352 30.300 0.044 0.000 0.877 51 R HN 0.364 nan 8.270 nan 0.000 0.441 52 E N -1.706 118.479 120.200 -0.024 0.000 2.307 52 E HA -0.005 4.344 4.350 -0.000 0.000 0.195 52 E C 0.544 177.104 176.600 -0.067 0.000 0.975 52 E CA 0.795 57.172 56.400 -0.037 0.000 0.878 52 E CB 0.599 30.277 29.700 -0.037 0.000 0.845 52 E HN 0.159 nan 8.360 nan 0.000 0.488 53 T N -0.320 114.163 114.554 -0.119 0.000 3.221 53 T HA 0.202 4.551 4.350 -0.000 0.000 0.250 53 T C 1.698 176.255 174.700 -0.238 0.000 0.988 53 T CA -0.058 61.947 62.100 -0.159 0.000 1.163 53 T CB 0.057 68.817 68.868 -0.179 0.000 1.098 53 T HN -0.006 nan 8.240 nan 0.000 0.422 54 I N 1.166 121.514 120.570 -0.371 0.000 2.233 54 I HA -0.000 4.170 4.170 -0.000 0.000 0.243 54 I C 2.132 177.871 176.117 -0.630 0.000 1.093 54 I CA 1.206 62.116 61.300 -0.651 0.000 1.380 54 I CB -0.262 37.188 38.000 -0.917 0.000 1.067 54 I HN 0.165 nan 8.210 nan 0.000 0.413 55 I N 0.727 121.161 120.570 -0.228 0.000 2.179 55 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 55 I C -0.443 175.724 176.117 0.083 0.000 1.088 55 I CA 1.616 62.947 61.300 0.053 0.000 1.357 55 I CB -1.348 36.755 38.000 0.173 0.000 1.051 55 I HN 0.148 nan 8.210 nan 0.000 0.409 56 P HA -0.143 nan 4.420 nan 0.000 0.216 56 P C 0.966 178.296 177.300 0.049 0.000 1.153 56 P CA 1.419 64.546 63.100 0.043 0.000 0.848 56 P CB -0.033 31.673 31.700 0.009 0.000 0.787 57 D N -1.800 118.579 120.400 -0.035 0.000 2.149 57 D HA -0.165 4.475 4.640 -0.000 0.000 0.198 57 D C 1.764 178.164 176.300 0.167 0.000 0.990 57 D CA 0.930 54.932 54.000 0.004 0.000 0.839 57 D CB -0.654 40.094 40.800 -0.087 0.000 0.948 57 D HN 0.192 nan 8.370 nan 0.000 0.460 58 W N 1.430 122.784 121.300 0.089 0.000 2.381 58 W HA 0.021 4.680 4.660 -0.001 0.000 0.301 58 W C 2.484 179.078 176.519 0.124 0.000 1.205 58 W CA 0.260 57.669 57.345 0.106 0.000 1.285 58 W CB -0.871 28.657 29.460 0.113 0.000 1.133 58 W HN 0.037 nan 8.180 nan 0.000 0.521 59 R N -0.041 120.667 120.500 0.347 0.000 2.070 59 R HA -0.170 4.170 4.340 -0.000 0.000 0.233 59 R C 2.245 178.701 176.300 0.259 0.000 1.137 59 R CA 1.867 58.131 56.100 0.273 0.000 0.945 59 R CB -0.447 29.973 30.300 0.199 0.000 0.845 59 R HN -0.043 nan 8.270 nan 0.000 0.430 60 R N 0.075 120.687 120.500 0.187 0.000 2.127 60 R HA -0.114 4.226 4.340 -0.000 0.000 0.238 60 R C 2.292 178.685 176.300 0.155 0.000 1.134 60 R CA 1.115 57.300 56.100 0.142 0.000 0.975 60 R CB -0.137 30.218 30.300 0.092 0.000 0.865 60 R HN 0.138 nan 8.270 nan 0.000 0.447 61 Q N -1.055 118.866 119.800 0.202 0.000 2.224 61 Q HA -0.132 4.208 4.340 -0.000 0.000 0.203 61 Q C 1.678 177.796 176.000 0.196 0.000 0.970 61 Q CA 1.272 57.187 55.803 0.187 0.000 0.865 61 Q CB -0.223 28.650 28.738 0.224 0.000 0.922 61 Q HN 0.514 nan 8.270 nan 0.000 0.445 62 Y N 0.245 120.609 120.300 0.107 0.000 2.337 62 Y HA 0.044 4.595 4.550 0.001 0.000 0.293 62 Y C 1.983 177.920 175.900 0.062 0.000 1.123 62 Y CA 1.169 59.316 58.100 0.078 0.000 1.201 62 Y CB -0.197 38.306 38.460 0.071 0.000 1.011 62 Y HN 0.039 nan 8.280 nan 0.000 0.545 63 A N 0.165 122.980 122.820 -0.008 0.000 1.902 63 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 63 A C 1.588 179.092 177.584 -0.132 0.000 1.181 63 A CA 1.881 53.836 52.037 -0.136 0.000 0.623 63 A CB -0.705 18.315 19.000 0.032 0.000 0.818 63 A HN 0.499 nan 8.150 nan 0.000 0.443 64 D N -0.707 119.670 120.400 -0.039 0.000 2.324 64 D HA 0.207 4.847 4.640 -0.000 0.000 0.235 64 D C 0.343 176.620 176.300 -0.037 0.000 1.095 64 D CA 0.214 54.199 54.000 -0.025 0.000 0.871 64 D CB -0.162 40.648 40.800 0.017 0.000 0.906 64 D HN 0.409 nan 8.370 nan 0.000 0.522 65 L N 0.547 121.719 121.223 -0.085 0.000 3.865 65 L HA -0.254 4.086 4.340 -0.000 0.000 0.408 65 L C -0.203 176.676 176.870 0.014 0.000 1.209 65 L CA 0.390 55.195 54.840 -0.058 0.000 0.940 65 L CB -1.782 40.246 42.059 -0.053 0.000 1.971 65 L HN 0.287 nan 8.230 nan 0.000 0.899 66 N N 0.380 119.111 118.700 0.052 0.000 2.776 66 N HA 0.563 5.303 4.740 -0.000 0.000 0.245 66 N C 0.291 175.872 175.510 0.118 0.000 1.121 66 N CA 0.268 53.364 53.050 0.076 0.000 0.852 66 N CB 1.747 40.276 38.487 0.070 0.000 1.142 66 N HN 0.335 nan 8.380 nan 0.000 0.514 67 G N 0.963 109.843 108.800 0.134 0.000 2.612 67 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.686 67 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.686 67 G C -1.428 173.589 174.900 0.195 0.000 1.274 67 G CA -0.970 44.227 45.100 0.161 0.000 0.849 67 G HN 0.499 nan 8.290 nan 0.000 0.595 68 I N 0.552 121.212 120.570 0.151 0.000 2.499 68 I HA 0.398 4.568 4.170 -0.000 0.000 0.288 68 I C -0.684 175.415 176.117 -0.029 0.000 1.048 68 I CA -0.774 60.589 61.300 0.105 0.000 1.062 68 I CB 2.097 40.142 38.000 0.077 0.000 1.238 68 I HN 0.335 nan 8.210 nan 0.000 0.426 69 E N 5.842 125.959 120.200 -0.140 0.000 2.102 69 E HA 0.654 5.004 4.350 -0.000 0.000 0.263 69 E C -0.852 175.548 176.600 -0.333 0.000 0.894 69 E CA -0.406 55.765 56.400 -0.382 0.000 0.746 69 E CB 2.112 31.235 29.700 -0.962 0.000 1.129 69 E HN 0.636 nan 8.360 nan 0.000 0.416 70 A N 2.024 124.679 122.820 -0.276 0.000 2.384 70 A HA 0.824 5.144 4.320 -0.000 0.000 0.312 70 A C 0.265 177.697 177.584 -0.254 0.000 1.113 70 A CA -0.486 51.409 52.037 -0.236 0.000 0.779 70 A CB 1.523 20.400 19.000 -0.205 0.000 1.307 70 A HN 0.475 nan 8.150 nan 0.000 0.436 71 G N -0.056 108.615 108.800 -0.215 0.000 2.420 71 G HA2 0.534 4.494 3.960 -0.000 0.000 0.284 71 G HA3 0.534 4.494 3.960 -0.000 0.000 0.284 71 G C -0.462 174.281 174.900 -0.260 0.000 1.177 71 G CA -0.558 44.394 45.100 -0.248 0.000 0.841 71 G HN 0.658 nan 8.290 nan 0.000 0.527 72 L N 1.172 122.194 121.223 -0.335 0.000 2.312 72 L HA 0.452 4.792 4.340 -0.000 0.000 0.281 72 L C -0.266 176.439 176.870 -0.274 0.000 1.070 72 L CA -0.503 54.159 54.840 -0.296 0.000 0.805 72 L CB 1.299 43.147 42.059 -0.352 0.000 1.174 72 L HN 0.206 nan 8.230 nan 0.000 0.434 73 L N 3.456 124.559 121.223 -0.200 0.000 2.349 73 L HA 0.418 4.758 4.340 -0.000 0.000 0.278 73 L C -0.930 175.870 176.870 -0.116 0.000 0.996 73 L CA -0.615 54.117 54.840 -0.179 0.000 0.825 73 L CB 1.550 43.525 42.059 -0.141 0.000 1.243 73 L HN 0.380 nan 8.230 nan 0.000 0.412 74 Y N 2.612 122.759 120.300 -0.254 0.000 2.323 74 Y HA 0.146 4.696 4.550 -0.000 0.000 0.331 74 Y C 0.695 176.585 175.900 -0.018 0.000 1.092 74 Y CA -0.102 57.933 58.100 -0.108 0.000 1.150 74 Y CB 0.896 39.305 38.460 -0.085 0.000 1.200 74 Y HN 0.650 nan 8.280 nan 0.000 0.472 75 D N 4.510 124.717 120.400 -0.322 0.000 2.764 75 D HA -0.230 4.410 4.640 -0.000 0.000 0.223 75 D C 1.221 177.499 176.300 -0.037 0.000 1.207 75 D CA 1.850 55.776 54.000 -0.123 0.000 0.614 75 D CB -0.990 39.803 40.800 -0.012 0.000 1.007 75 D HN 1.102 nan 8.370 nan 0.000 0.407 76 G N -1.153 107.607 108.800 -0.067 0.000 2.176 76 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.253 76 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.253 76 G C 0.326 175.201 174.900 -0.041 0.000 0.979 76 G CA 0.661 45.730 45.100 -0.052 0.000 0.641 76 G HN 1.097 nan 8.290 nan 0.000 0.530 77 S N -0.199 115.483 115.700 -0.030 0.000 2.537 77 S HA 0.751 5.221 4.470 -0.000 0.000 0.301 77 S C 0.138 174.645 174.600 -0.154 0.000 1.092 77 S CA -0.970 57.202 58.200 -0.048 0.000 1.048 77 S CB 2.449 65.668 63.200 0.032 0.000 1.053 77 S HN 0.737 nan 8.310 nan 0.000 0.501 78 L N 2.495 123.621 121.223 -0.163 0.000 2.562 78 L HA 0.123 4.463 4.340 -0.000 0.000 0.271 78 L C 0.799 177.443 176.870 -0.376 0.000 1.167 78 L CA -0.200 54.498 54.840 -0.238 0.000 0.917 78 L CB 0.270 42.234 42.059 -0.158 0.000 1.187 78 L HN 1.165 nan 8.230 nan 0.000 0.482 79 C N 1.235 120.188 119.300 -0.578 0.000 3.724 79 C HA 0.684 5.144 4.460 -0.000 0.000 0.327 79 C C 0.648 175.248 174.990 -0.651 0.000 1.490 79 C CA 0.062 58.543 59.018 -0.895 0.000 1.825 79 C CB -0.423 26.294 27.740 -1.704 0.000 2.613 79 C HN 0.851 nan 8.230 nan 0.000 0.692 83 S N 5.360 121.079 115.700 0.031 0.000 2.543 83 S HA 0.656 5.126 4.470 -0.000 0.000 0.273 83 S C -2.119 172.591 174.600 0.184 0.000 1.152 83 S CA -0.555 57.664 58.200 0.032 0.000 0.910 83 S CB 1.693 64.878 63.200 -0.026 0.000 1.105 83 S HN 0.737 nan 8.310 nan 0.000 0.465 84 L N 7.063 128.395 121.223 0.182 0.000 2.316 84 L HA 0.699 5.039 4.340 -0.000 0.000 0.280 84 L C -0.274 176.749 176.870 0.254 0.000 1.006 84 L CA -0.056 54.908 54.840 0.207 0.000 0.836 84 L CB 0.866 43.006 42.059 0.135 0.000 1.221 84 L HN 0.936 nan 8.230 nan 0.000 0.418 85 H N 2.048 121.152 119.070 0.058 0.000 3.043 85 H HA 0.526 5.082 4.556 -0.000 0.000 0.302 85 H C -0.195 175.171 175.328 0.064 0.000 1.506 85 H CA -1.155 54.932 56.048 0.065 0.000 1.282 85 H CB 0.351 30.156 29.762 0.071 0.000 1.914 85 H HN 0.474 nan 8.280 nan 0.000 0.625 86 N N -0.629 118.120 118.700 0.080 0.000 2.701 86 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 86 N C -0.404 175.103 175.510 -0.004 0.000 1.046 86 N CA 0.505 53.562 53.050 0.011 0.000 0.733 86 N CB -1.638 36.811 38.487 -0.063 0.000 0.973 86 N HN 0.567 nan 8.380 nan 0.000 0.541 87 L N 0.519 121.757 121.223 0.024 0.000 2.499 87 L HA 0.035 4.375 4.340 -0.000 0.000 0.273 87 L C 0.560 177.436 176.870 0.011 0.000 1.195 87 L CA 0.695 55.542 54.840 0.011 0.000 0.882 87 L CB 0.428 42.505 42.059 0.030 0.000 1.133 87 L HN 0.068 nan 8.230 nan 0.000 0.483 88 D N 3.554 123.953 120.400 -0.001 0.000 2.375 88 D HA 0.112 4.752 4.640 -0.000 0.000 0.259 88 D C 0.491 176.789 176.300 -0.004 0.000 1.235 88 D CA -0.371 53.629 54.000 -0.000 0.000 0.924 88 D CB 1.099 41.898 40.800 -0.002 0.000 1.143 88 D HN 0.431 nan 8.370 nan 0.000 0.529 89 Q N 1.654 121.451 119.800 -0.004 0.000 2.167 89 Q HA -0.051 4.289 4.340 -0.000 0.000 0.202 89 Q C 1.811 177.807 176.000 -0.006 0.000 0.970 89 Q CA 0.883 56.681 55.803 -0.008 0.000 0.855 89 Q CB 0.198 28.931 28.738 -0.008 0.000 0.911 89 Q HN 0.431 nan 8.270 nan 0.000 0.438 90 V N 2.151 122.062 119.914 -0.004 0.000 2.237 90 V HA -0.230 3.890 4.120 -0.000 0.000 0.245 90 V C 1.628 177.720 176.094 -0.004 0.000 1.046 90 V CA 1.790 64.088 62.300 -0.004 0.000 1.007 90 V CB -0.476 31.346 31.823 -0.003 0.000 0.638 90 V HN 0.393 nan 8.190 nan 0.000 0.445 91 N N -0.107 118.591 118.700 -0.004 0.000 2.521 91 N HA 0.015 4.755 4.740 -0.000 0.000 0.188 91 N C 0.502 176.012 175.510 0.000 0.000 1.146 91 N CA 0.099 53.147 53.050 -0.003 0.000 0.893 91 N CB -0.066 38.418 38.487 -0.005 0.000 0.975 91 N HN 0.375 nan 8.380 nan 0.000 0.451 92 R N 0.333 120.832 120.500 -0.002 0.000 3.422 92 R HA -0.200 4.140 4.340 -0.000 0.000 0.267 92 R C -0.555 175.751 176.300 0.011 0.000 1.074 92 R CA 0.912 57.013 56.100 0.001 0.000 0.718 92 R CB -1.483 28.820 30.300 0.006 0.000 1.157 92 R HN 0.494 nan 8.270 nan 0.000 0.440 93 K N -1.325 119.075 120.400 0.000 0.000 2.509 93 K HA 0.889 5.208 4.320 -0.000 0.000 0.266 93 K C -1.066 175.522 176.600 -0.021 0.000 0.987 93 K CA -0.556 55.732 56.287 0.001 0.000 0.868 93 K CB 2.396 34.902 32.500 0.009 0.000 1.421 93 K HN 0.062 nan 8.250 nan 0.000 0.444 94 A N 0.981 123.779 122.820 -0.037 0.000 2.529 94 A HA 0.659 4.979 4.320 -0.000 0.000 0.296 94 A C -1.668 175.874 177.584 -0.071 0.000 1.205 94 A CA -0.831 51.170 52.037 -0.060 0.000 0.671 94 A CB 1.461 20.422 19.000 -0.065 0.000 1.301 94 A HN 0.802 nan 8.150 nan 0.000 0.450 95 E N -0.743 119.364 120.200 -0.156 0.000 2.416 95 E HA 0.679 5.029 4.350 -0.000 0.000 0.273 95 E C -1.598 174.900 176.600 -0.170 0.000 0.935 95 E CA -0.581 55.708 56.400 -0.185 0.000 0.784 95 E CB 2.616 32.119 29.700 -0.328 0.000 1.301 95 E HN 0.474 nan 8.360 nan 0.000 0.454 96 I N 1.208 121.791 120.570 0.021 0.000 2.466 96 I HA 0.486 4.656 4.170 -0.000 0.000 0.289 96 I C 0.005 176.236 176.117 0.190 0.000 1.026 96 I CA -0.515 60.889 61.300 0.173 0.000 1.078 96 I CB 1.974 40.082 38.000 0.181 0.000 1.249 96 I HN 0.578 nan 8.210 nan 0.000 0.429 97 G N 4.610 113.547 108.800 0.228 0.000 2.788 97 G HA2 0.849 4.809 3.960 -0.000 0.000 0.293 97 G HA3 0.849 4.809 3.960 -0.000 0.000 0.293 97 G C -1.703 173.129 174.900 -0.113 0.000 1.305 97 G CA -0.402 44.637 45.100 -0.103 0.000 1.005 97 G HN 0.591 nan 8.290 nan 0.000 0.496 98 Y N -3.103 117.317 120.300 0.200 0.000 2.851 98 Y HA 0.686 5.236 4.550 0.000 0.000 0.359 98 Y C -1.499 174.555 175.900 0.256 0.000 1.231 98 Y CA -2.588 55.571 58.100 0.097 0.000 1.106 98 Y CB 0.754 39.235 38.460 0.034 0.000 1.409 98 Y HN 1.075 nan 8.280 nan 0.000 0.454 99 W N 1.011 122.417 121.300 0.177 0.000 3.524 99 W HA 0.747 5.406 4.660 -0.001 0.000 0.287 99 W C -2.753 173.608 176.519 -0.264 0.000 1.247 99 W CA -1.121 56.168 57.345 -0.094 0.000 1.197 99 W CB 0.756 30.118 29.460 -0.164 0.000 1.323 99 W HN 0.936 nan 8.180 nan 0.000 0.567 100 I N 2.387 122.859 120.570 -0.164 0.000 2.865 100 I HA 0.675 4.845 4.170 -0.000 0.000 0.302 100 I C -0.051 176.065 176.117 -0.000 0.000 1.140 100 I CA -0.778 60.368 61.300 -0.256 0.000 1.021 100 I CB 2.222 40.059 38.000 -0.272 0.000 1.233 100 I HN 0.657 nan 8.210 nan 0.000 0.427 101 A N 5.732 128.603 122.820 0.085 0.000 2.401 101 A HA 0.303 4.623 4.320 -0.000 0.000 0.259 101 A C 0.992 178.650 177.584 0.124 0.000 1.103 101 A CA -0.216 51.938 52.037 0.195 0.000 0.789 101 A CB 0.434 19.602 19.000 0.279 0.000 1.035 101 A HN 0.897 nan 8.150 nan 0.000 0.491 102 K N 1.302 121.719 120.400 0.027 0.000 2.030 102 K HA -0.296 4.024 4.320 -0.000 0.000 0.222 102 K C 1.577 178.140 176.600 -0.061 0.000 1.056 102 K CA 2.259 58.531 56.287 -0.025 0.000 0.957 102 K CB -0.291 32.189 32.500 -0.033 0.000 0.727 102 K HN 0.919 nan 8.250 nan 0.000 0.452 103 E N -0.618 119.515 120.200 -0.113 0.000 2.451 103 E HA -0.252 4.098 4.350 -0.000 0.000 0.241 103 E C 1.007 177.244 176.600 -0.605 0.000 1.139 103 E CA 2.191 58.361 56.400 -0.383 0.000 1.034 103 E CB -0.172 29.258 29.700 -0.450 0.000 0.867 103 E HN 0.332 nan 8.360 nan 0.000 0.459 104 F N 0.041 119.889 119.950 -0.170 0.000 2.698 104 F HA 0.272 4.799 4.527 0.000 0.000 0.304 104 F C 0.445 176.105 175.800 -0.234 0.000 1.108 104 F CA -0.344 57.502 58.000 -0.257 0.000 1.263 104 F CB 0.456 39.290 39.000 -0.276 0.000 1.013 104 F HN -0.217 nan 8.300 nan 0.000 0.532 105 E N 0.203 120.370 120.200 -0.056 0.000 2.392 105 E HA 0.317 4.666 4.350 -0.000 0.000 0.259 105 E C 1.321 177.878 176.600 -0.073 0.000 1.108 105 E CA 0.707 57.074 56.400 -0.056 0.000 0.916 105 E CB 0.680 30.355 29.700 -0.042 0.000 0.989 105 E HN 0.407 nan 8.360 nan 0.000 0.432 106 G N 2.083 110.855 108.800 -0.047 0.000 2.245 106 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.264 106 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.264 106 G C 0.762 175.627 174.900 -0.059 0.000 0.985 106 G CA 0.651 45.725 45.100 -0.045 0.000 0.625 106 G HN 0.517 nan 8.290 nan 0.000 0.536 107 K N 0.724 121.068 120.400 -0.094 0.000 2.505 107 K HA 0.379 4.699 4.320 -0.000 0.000 0.192 107 K C 1.688 178.277 176.600 -0.019 0.000 1.025 107 K CA 0.451 56.681 56.287 -0.094 0.000 1.086 107 K CB 0.006 32.356 32.500 -0.249 0.000 0.840 107 K HN 1.334 nan 8.250 nan 0.000 0.514 108 G N 1.984 110.772 108.800 -0.020 0.000 2.198 108 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.257 108 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.257 108 G C 0.669 175.571 174.900 0.004 0.000 1.042 108 G CA 0.152 45.251 45.100 -0.003 0.000 0.791 108 G HN 0.300 nan 8.290 nan 0.000 0.502 109 I N -0.067 120.495 120.570 -0.012 0.000 2.130 109 I HA -0.119 4.051 4.170 -0.000 0.000 0.234 109 I C 2.902 178.970 176.117 -0.083 0.000 1.067 109 I CA 1.476 62.768 61.300 -0.013 0.000 1.339 109 I CB -0.529 37.452 38.000 -0.031 0.000 1.073 109 I HN 0.281 nan 8.210 nan 0.000 0.405 110 I N 0.924 121.402 120.570 -0.153 0.000 2.113 110 I HA -0.381 3.789 4.170 -0.000 0.000 0.242 110 I C 2.647 178.622 176.117 -0.238 0.000 1.057 110 I CA 2.086 63.223 61.300 -0.271 0.000 1.314 110 I CB -0.998 36.752 38.000 -0.416 0.000 1.022 110 I HN 0.341 nan 8.210 nan 0.000 0.408 111 T N 0.780 115.233 114.554 -0.169 0.000 2.665 111 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 111 T C 1.981 176.657 174.700 -0.040 0.000 1.035 111 T CA 1.741 63.780 62.100 -0.102 0.000 1.151 111 T CB -0.415 68.422 68.868 -0.051 0.000 0.862 111 T HN 0.548 nan 8.240 nan 0.000 0.438 112 A N 1.003 123.810 122.820 -0.022 0.000 2.015 112 A HA 0.311 4.631 4.320 -0.000 0.000 0.219 112 A C 2.562 180.147 177.584 0.001 0.000 1.163 112 A CA 1.554 53.598 52.037 0.011 0.000 0.646 112 A CB -0.824 18.191 19.000 0.026 0.000 0.806 112 A HN 0.510 nan 8.150 nan 0.000 0.448 113 A N -1.100 121.697 122.820 -0.038 0.000 1.897 113 A HA -0.103 4.217 4.320 -0.000 0.000 0.215 113 A C 2.235 179.808 177.584 -0.018 0.000 1.181 113 A CA 1.490 53.501 52.037 -0.044 0.000 0.620 113 A CB -1.128 17.821 19.000 -0.086 0.000 0.821 113 A HN 0.557 nan 8.150 nan 0.000 0.443 114 C N -0.944 118.341 119.300 -0.026 0.000 2.440 114 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 114 C C 2.827 177.860 174.990 0.072 0.000 1.295 114 C CA 0.887 59.923 59.018 0.029 0.000 1.738 114 C CB -1.303 26.446 27.740 0.015 0.000 1.987 114 C HN 0.584 nan 8.230 nan 0.000 0.492 115 R N 0.865 121.415 120.500 0.084 0.000 2.091 115 R HA -0.126 4.214 4.340 -0.000 0.000 0.238 115 R C 2.292 178.671 176.300 0.132 0.000 1.136 115 R CA 1.191 57.377 56.100 0.143 0.000 0.959 115 R CB -0.177 30.210 30.300 0.145 0.000 0.856 115 R HN 0.522 nan 8.270 nan 0.000 0.437 116 K N 0.457 120.908 120.400 0.086 0.000 2.103 116 K HA -0.111 4.209 4.320 -0.000 0.000 0.204 116 K C 2.039 178.681 176.600 0.070 0.000 1.052 116 K CA 0.679 57.014 56.287 0.080 0.000 0.945 116 K CB -0.324 32.202 32.500 0.042 0.000 0.722 116 K HN 0.091 nan 8.250 nan 0.000 0.443 117 L N 1.551 122.802 121.223 0.047 0.000 2.083 117 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 117 L C 2.033 178.905 176.870 0.004 0.000 1.083 117 L CA 1.308 56.181 54.840 0.054 0.000 0.752 117 L CB -0.359 41.728 42.059 0.047 0.000 0.899 117 L HN 0.044 nan 8.230 nan 0.000 0.433 118 I N -1.191 119.336 120.570 -0.072 0.000 2.252 118 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 118 I C 2.172 178.014 176.117 -0.459 0.000 1.102 118 I CA 1.525 62.627 61.300 -0.330 0.000 1.385 118 I CB -0.496 37.359 38.000 -0.242 0.000 1.064 118 I HN 0.242 nan 8.210 nan 0.000 0.414 119 T N -0.056 114.385 114.554 -0.188 0.000 2.684 119 T HA -0.279 4.071 4.350 -0.000 0.000 0.267 119 T C 1.752 176.399 174.700 -0.088 0.000 1.036 119 T CA 1.838 63.858 62.100 -0.133 0.000 1.148 119 T CB -0.499 68.489 68.868 0.199 0.000 0.863 119 T HN 0.376 nan 8.240 nan 0.000 0.436 120 Y N 2.240 122.469 120.300 -0.117 0.000 2.114 120 Y HA -0.032 4.518 4.550 -0.000 0.000 0.284 120 Y C 2.568 178.388 175.900 -0.133 0.000 1.143 120 Y CA 0.972 59.024 58.100 -0.080 0.000 1.135 120 Y CB -0.956 37.477 38.460 -0.045 0.000 0.980 120 Y HN 0.167 nan 8.280 nan 0.000 0.499 121 A N -0.059 122.576 122.820 -0.309 0.000 1.948 121 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 121 A C 1.994 179.352 177.584 -0.376 0.000 1.177 121 A CA 2.097 53.861 52.037 -0.454 0.000 0.636 121 A CB -1.339 17.359 19.000 -0.503 0.000 0.815 121 A HN 0.540 nan 8.150 nan 0.000 0.449 122 F N -0.658 119.048 119.950 -0.408 0.000 2.473 122 F HA 0.122 4.648 4.527 -0.001 0.000 0.294 122 F C 2.165 177.799 175.800 -0.275 0.000 1.103 122 F CA 1.077 58.823 58.000 -0.423 0.000 1.442 122 F CB -0.176 38.351 39.000 -0.788 0.000 1.097 122 F HN 0.341 nan 8.300 nan 0.000 0.547 123 E N -1.358 118.811 120.200 -0.052 0.000 2.511 123 E HA 0.019 4.369 4.350 -0.000 0.000 0.209 123 E C 1.209 177.780 176.600 -0.048 0.000 0.986 123 E CA 0.171 56.578 56.400 0.010 0.000 0.974 123 E CB 0.433 30.195 29.700 0.103 0.000 1.030 123 E HN 0.146 nan 8.360 nan 0.000 0.490 124 E N 0.029 120.120 120.200 -0.182 0.000 2.332 124 E HA 0.192 4.542 4.350 -0.000 0.000 0.202 124 E C 1.437 177.847 176.600 -0.318 0.000 0.877 124 E CA 0.286 56.542 56.400 -0.239 0.000 0.979 124 E CB 0.538 30.089 29.700 -0.248 0.000 0.969 124 E HN 0.037 nan 8.360 nan 0.000 0.495 125 L N 0.417 121.377 121.223 -0.439 0.000 2.554 125 L HA 0.216 4.556 4.340 -0.000 0.000 0.225 125 L C -0.111 176.667 176.870 -0.154 0.000 1.104 125 L CA 0.291 54.953 54.840 -0.296 0.000 0.866 125 L CB 0.099 41.956 42.059 -0.335 0.000 1.047 125 L HN 0.093 nan 8.230 nan 0.000 0.468 126 E N 0.682 120.810 120.200 -0.120 0.000 2.513 126 E HA -0.203 4.147 4.350 -0.000 0.000 0.257 126 E C -0.142 176.457 176.600 -0.002 0.000 1.098 126 E CA 0.029 56.407 56.400 -0.036 0.000 0.752 126 E CB -1.515 28.164 29.700 -0.036 0.000 1.324 126 E HN 0.406 nan 8.360 nan 0.000 0.403 127 L N 0.042 121.273 121.223 0.013 0.000 2.464 127 L HA 0.105 4.445 4.340 -0.000 0.000 0.264 127 L C 1.676 178.656 176.870 0.183 0.000 1.199 127 L CA 0.387 55.259 54.840 0.053 0.000 0.818 127 L CB 0.233 42.275 42.059 -0.027 0.000 1.102 127 L HN 0.101 nan 8.230 nan 0.000 0.473 128 N N 0.397 119.178 118.700 0.135 0.000 2.414 128 N HA 0.034 4.774 4.740 -0.000 0.000 0.177 128 N C 0.151 175.799 175.510 0.231 0.000 1.062 128 N CA 0.216 53.334 53.050 0.112 0.000 0.890 128 N CB 0.523 39.030 38.487 0.034 0.000 1.070 128 N HN 0.495 nan 8.380 nan 0.000 0.454 129 R N 0.187 120.826 120.500 0.232 0.000 2.628 129 R HA 0.577 4.917 4.340 -0.000 0.000 0.288 129 R C -1.941 174.412 176.300 0.089 0.000 0.980 129 R CA -0.609 55.600 56.100 0.181 0.000 0.891 129 R CB 1.710 32.060 30.300 0.084 0.000 1.188 129 R HN -0.088 nan 8.270 nan 0.000 0.450 130 V N 3.060 123.009 119.914 0.058 0.000 2.623 130 V HA 0.731 4.851 4.120 -0.000 0.000 0.304 130 V C -0.833 175.373 176.094 0.188 0.000 1.054 130 V CA -0.442 61.848 62.300 -0.018 0.000 0.882 130 V CB 1.769 33.435 31.823 -0.261 0.000 1.002 130 V HN 0.977 nan 8.190 nan 0.000 0.424 131 A N 5.919 128.871 122.820 0.219 0.000 2.386 131 A HA 0.978 5.298 4.320 -0.000 0.000 0.308 131 A C -1.059 176.715 177.584 0.316 0.000 1.128 131 A CA -0.651 51.609 52.037 0.371 0.000 0.789 131 A CB 1.479 20.667 19.000 0.312 0.000 1.325 131 A HN 0.711 nan 8.150 nan 0.000 0.437 132 I N -0.359 120.381 120.570 0.283 0.000 2.828 132 I HA 0.532 4.702 4.170 -0.000 0.000 0.302 132 I C -0.820 175.351 176.117 0.089 0.000 1.101 132 I CA -0.547 60.796 61.300 0.072 0.000 1.031 132 I CB 2.252 40.152 38.000 -0.167 0.000 1.231 132 I HN 0.751 nan 8.210 nan 0.000 0.427 133 C N 4.766 124.034 119.300 -0.052 0.000 2.609 133 C HA 0.955 5.415 4.460 -0.000 0.000 0.313 133 C C -0.894 173.979 174.990 -0.195 0.000 1.175 133 C CA -0.056 58.822 59.018 -0.233 0.000 1.434 133 C CB 0.650 28.236 27.740 -0.257 0.000 2.005 133 C HN 0.923 nan 8.230 nan 0.000 0.471 134 A N 3.686 126.390 122.820 -0.194 0.000 2.520 134 A HA 0.866 5.186 4.320 -0.000 0.000 0.298 134 A C -0.261 177.225 177.584 -0.164 0.000 1.051 134 A CA 0.172 52.104 52.037 -0.175 0.000 0.690 134 A CB 0.995 19.918 19.000 -0.128 0.000 1.281 134 A HN 2.351 nan 8.150 nan 0.000 0.402 135 A N 0.959 123.671 122.820 -0.180 0.000 2.531 135 A HA 0.405 4.725 4.320 -0.000 0.000 0.236 135 A C 1.378 178.885 177.584 -0.128 0.000 1.062 135 A CA 0.468 52.419 52.037 -0.144 0.000 0.760 135 A CB 0.120 19.008 19.000 -0.187 0.000 0.995 135 A HN 1.816 nan 8.150 nan 0.000 0.501 136 V N 3.042 122.912 119.914 -0.073 0.000 2.392 136 V HA -0.177 3.943 4.120 -0.000 0.000 0.249 136 V C 2.282 178.341 176.094 -0.059 0.000 1.059 136 V CA 2.863 65.137 62.300 -0.043 0.000 1.051 136 V CB -0.714 31.107 31.823 -0.004 0.000 0.658 136 V HN 1.086 nan 8.190 nan 0.000 0.455 137 G N -0.544 108.199 108.800 -0.095 0.000 2.920 137 G HA2 -0.136 3.824 3.960 -0.000 0.000 0.208 137 G HA3 -0.136 3.824 3.960 -0.000 0.000 0.208 137 G C 0.691 175.515 174.900 -0.126 0.000 1.159 137 G CA 0.334 45.376 45.100 -0.097 0.000 0.784 137 G HN 0.670 nan 8.290 nan 0.000 0.535 138 N N 0.199 118.791 118.700 -0.181 0.000 2.949 138 N HA 0.111 4.851 4.740 -0.000 0.000 0.243 138 N C 0.826 176.212 175.510 -0.206 0.000 1.113 138 N CA -0.424 52.480 53.050 -0.244 0.000 0.980 138 N CB 0.421 38.641 38.487 -0.445 0.000 1.256 138 N HN -0.183 nan 8.380 nan 0.000 0.508 139 E N 1.888 122.024 120.200 -0.107 0.000 2.219 139 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 139 E C 1.047 177.607 176.600 -0.067 0.000 0.998 139 E CA 1.111 57.474 56.400 -0.063 0.000 0.818 139 E CB 0.179 29.866 29.700 -0.022 0.000 0.741 139 E HN 0.665 nan 8.360 nan 0.000 0.477 140 K N -0.082 120.276 120.400 -0.069 0.000 2.097 140 K HA -0.048 4.272 4.320 -0.000 0.000 0.205 140 K C 2.288 178.868 176.600 -0.033 0.000 1.050 140 K CA 1.148 57.455 56.287 0.034 0.000 0.938 140 K CB -0.084 32.577 32.500 0.268 0.000 0.718 140 K HN -0.029 nan 8.250 nan 0.000 0.442 141 S N 0.660 116.160 115.700 -0.332 0.000 2.388 141 S HA -0.031 4.439 4.470 -0.000 0.000 0.223 141 S C 1.901 176.429 174.600 -0.119 0.000 1.034 141 S CA 0.465 58.534 58.200 -0.218 0.000 0.963 141 S CB 0.065 62.959 63.200 -0.509 0.000 0.827 141 S HN 0.187 nan 8.310 nan 0.000 0.481 142 R N 1.085 121.481 120.500 -0.174 0.000 2.091 142 R HA -0.063 4.277 4.340 -0.000 0.000 0.238 142 R C 2.557 178.714 176.300 -0.238 0.000 1.136 142 R CA 1.247 57.218 56.100 -0.216 0.000 0.959 142 R CB -0.977 29.281 30.300 -0.070 0.000 0.856 142 R HN 0.536 nan 8.270 nan 0.000 0.437 143 A N 0.925 123.671 122.820 -0.123 0.000 2.054 143 A HA -0.185 4.135 4.320 -0.000 0.000 0.223 143 A C 2.386 179.891 177.584 -0.132 0.000 1.169 143 A CA 1.790 53.771 52.037 -0.093 0.000 0.655 143 A CB -0.573 18.407 19.000 -0.033 0.000 0.812 143 A HN 0.141 nan 8.150 nan 0.000 0.462 144 V N 0.353 120.169 119.914 -0.162 0.000 2.244 144 V HA -0.136 3.984 4.120 -0.000 0.000 0.244 144 V C -0.110 175.815 176.094 -0.281 0.000 1.042 144 V CA 2.296 64.480 62.300 -0.193 0.000 1.006 144 V CB -1.485 30.198 31.823 -0.234 0.000 0.641 144 V HN 0.376 nan 8.190 nan 0.000 0.446 145 P HA -0.158 nan 4.420 nan 0.000 0.217 145 P C 1.473 178.619 177.300 -0.257 0.000 1.148 145 P CA 1.427 64.083 63.100 -0.739 0.000 0.828 145 P CB -0.016 30.986 31.700 -1.162 0.000 0.783 146 E N -0.351 119.687 120.200 -0.270 0.000 2.072 146 E HA -0.137 4.213 4.350 -0.000 0.000 0.190 146 E C 2.022 178.636 176.600 0.024 0.000 0.982 146 E CA 0.900 57.262 56.400 -0.064 0.000 0.803 146 E CB -0.304 29.367 29.700 -0.048 0.000 0.755 146 E HN 0.209 nan 8.360 nan 0.000 0.453 147 R N 0.657 121.158 120.500 0.002 0.000 2.148 147 R HA -0.033 4.307 4.340 -0.000 0.000 0.227 147 R C 2.123 178.482 176.300 0.097 0.000 1.103 147 R CA 0.815 56.941 56.100 0.043 0.000 0.983 147 R CB -0.428 29.889 30.300 0.028 0.000 0.874 147 R HN 0.199 nan 8.270 nan 0.000 0.451 148 I N -0.750 119.905 120.570 0.141 0.000 2.439 148 I HA 0.032 4.201 4.170 -0.000 0.000 0.251 148 I C 1.097 177.398 176.117 0.307 0.000 1.139 148 I CA 1.298 62.753 61.300 0.258 0.000 1.438 148 I CB -0.030 38.200 38.000 0.384 0.000 1.085 148 I HN 0.475 nan 8.210 nan 0.000 0.427 149 G N -0.094 108.912 108.800 0.343 0.000 2.147 149 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.128 149 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.128 149 G C 0.041 175.125 174.900 0.307 0.000 1.026 149 G CA -0.797 44.464 45.100 0.269 0.000 0.693 149 G HN 0.031 nan 8.290 nan 0.000 0.499 150 F N 0.154 120.193 119.950 0.149 0.000 2.399 150 F HA 0.708 5.234 4.527 -0.001 0.000 0.313 150 F C 1.190 177.129 175.800 0.231 0.000 1.202 150 F CA -0.506 57.613 58.000 0.198 0.000 1.192 150 F CB 0.603 39.733 39.000 0.216 0.000 1.256 150 F HN -0.061 nan 8.300 nan 0.000 0.558 151 L N 0.975 122.452 121.223 0.424 0.000 2.341 151 L HA 0.311 4.651 4.340 -0.000 0.000 0.278 151 L C -0.063 176.980 176.870 0.287 0.000 1.005 151 L CA -0.833 54.187 54.840 0.301 0.000 0.818 151 L CB 1.718 43.879 42.059 0.170 0.000 1.259 151 L HN 0.567 nan 8.230 nan 0.000 0.418 152 E N 1.962 122.251 120.200 0.147 0.000 2.415 152 E HA -0.026 4.324 4.350 -0.000 0.000 0.263 152 E C 0.086 176.639 176.600 -0.077 0.000 0.995 152 E CA 0.350 56.614 56.400 -0.225 0.000 0.915 152 E CB 0.821 30.344 29.700 -0.295 0.000 0.951 152 E HN 0.590 nan 8.360 nan 0.000 0.449 153 E N 1.820 121.975 120.200 -0.076 0.000 2.453 153 E HA 0.206 4.556 4.350 -0.000 0.000 0.211 153 E C 0.283 176.883 176.600 -0.001 0.000 0.897 153 E CA 0.156 56.559 56.400 0.005 0.000 1.063 153 E CB 1.216 30.952 29.700 0.060 0.000 1.080 153 E HN 0.694 nan 8.360 nan 0.000 0.512 154 G N 0.628 109.427 108.800 -0.002 0.000 2.343 154 G HA2 0.176 4.136 3.960 -0.000 0.000 0.289 154 G HA3 0.176 4.136 3.960 -0.000 0.000 0.289 154 G C -1.708 173.244 174.900 0.086 0.000 1.295 154 G CA -0.938 44.178 45.100 0.026 0.000 0.869 154 G HN -0.096 nan 8.290 nan 0.000 0.522 155 K N -0.609 119.846 120.400 0.092 0.000 2.385 155 K HA 0.744 5.064 4.320 -0.000 0.000 0.248 155 K C -0.601 176.094 176.600 0.159 0.000 0.955 155 K CA -0.627 55.731 56.287 0.118 0.000 0.816 155 K CB 2.685 35.214 32.500 0.049 0.000 1.250 155 K HN 0.878 nan 8.250 nan 0.000 0.434 156 A N 2.672 125.611 122.820 0.198 0.000 2.273 156 A HA 0.312 4.632 4.320 -0.000 0.000 0.320 156 A C -0.320 177.316 177.584 0.087 0.000 1.358 156 A CA -0.652 51.482 52.037 0.163 0.000 0.910 156 A CB 0.117 19.269 19.000 0.254 0.000 1.159 156 A HN 0.671 nan 8.150 nan 0.000 0.526 157 R N 2.305 122.834 120.500 0.049 0.000 2.484 157 R HA 0.155 4.495 4.340 -0.000 0.000 0.293 157 R C -0.595 175.710 176.300 0.008 0.000 1.023 157 R CA 0.329 56.442 56.100 0.021 0.000 1.037 157 R CB 0.058 30.357 30.300 -0.002 0.000 0.951 157 R HN 0.779 nan 8.270 nan 0.000 0.418 158 D N 1.406 121.811 120.400 0.009 0.000 3.041 158 D HA -0.145 4.495 4.640 -0.000 0.000 0.220 158 D C 1.247 177.586 176.300 0.065 0.000 1.157 158 D CA 1.368 55.364 54.000 -0.006 0.000 0.876 158 D CB -1.068 39.635 40.800 -0.161 0.000 1.107 158 D HN 0.889 nan 8.370 nan 0.000 0.422 159 G N -0.576 108.277 108.800 0.088 0.000 2.462 159 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.220 159 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.220 159 G C 0.749 175.727 174.900 0.131 0.000 1.121 159 G CA 0.459 45.624 45.100 0.109 0.000 0.758 159 G HN 0.411 nan 8.290 nan 0.000 0.559 160 L N -1.421 119.899 121.223 0.162 0.000 2.341 160 L HA 0.637 4.977 4.340 -0.000 0.000 0.267 160 L C -1.575 175.460 176.870 0.276 0.000 1.009 160 L CA -1.319 53.631 54.840 0.183 0.000 0.819 160 L CB 2.596 44.746 42.059 0.152 0.000 1.323 160 L HN 0.116 nan 8.230 nan 0.000 0.425 161 Y N 3.375 123.733 120.300 0.097 0.000 2.594 161 Y HA 0.429 4.980 4.550 0.000 0.000 0.338 161 Y C -1.049 174.875 175.900 0.040 0.000 1.019 161 Y CA -0.532 57.614 58.100 0.077 0.000 1.306 161 Y CB 1.320 39.819 38.460 0.066 0.000 1.094 161 Y HN 0.159 nan 8.280 nan 0.000 0.534 162 V N 5.694 125.550 119.914 -0.096 0.000 2.370 162 V HA 0.159 4.279 4.120 -0.000 0.000 0.279 162 V C 0.143 176.099 176.094 -0.230 0.000 1.029 162 V CA -0.925 61.316 62.300 -0.097 0.000 0.870 162 V CB 1.076 32.896 31.823 -0.004 0.000 0.984 162 V HN 0.856 nan 8.190 nan 0.000 0.451 163 N N 4.646 123.202 118.700 -0.239 0.000 2.684 163 N HA -0.117 4.623 4.740 -0.000 0.000 0.284 163 N C 0.239 175.568 175.510 -0.301 0.000 1.067 163 N CA 1.494 54.403 53.050 -0.236 0.000 0.791 163 N CB -0.677 37.697 38.487 -0.189 0.000 0.934 163 N HN 1.551 nan 8.380 nan 0.000 0.566 167 H N 0.757 119.909 119.070 0.136 0.000 3.012 167 H HA 0.193 4.749 4.556 -0.000 0.000 0.367 167 H C -1.054 174.305 175.328 0.051 0.000 1.211 167 H CA -0.773 55.309 56.048 0.057 0.000 1.139 167 H CB 2.183 31.947 29.762 0.004 0.000 1.838 167 H HN 0.571 nan 8.280 nan 0.000 0.550 168 D N 1.307 121.803 120.400 0.159 0.000 2.253 168 D HA 0.347 4.987 4.640 -0.000 0.000 0.249 168 D C 0.263 176.593 176.300 0.051 0.000 1.049 168 D CA -0.339 53.713 54.000 0.086 0.000 0.929 168 D CB 1.482 42.317 40.800 0.059 0.000 1.176 168 D HN 0.192 nan 8.370 nan 0.000 0.437 169 L N 0.739 121.975 121.223 0.020 0.000 2.334 169 L HA 0.614 4.954 4.340 -0.000 0.000 0.272 169 L C -0.336 176.474 176.870 -0.101 0.000 1.020 169 L CA -1.136 53.659 54.840 -0.076 0.000 0.812 169 L CB 1.977 43.962 42.059 -0.124 0.000 1.264 169 L HN 0.036 nan 8.230 nan 0.000 0.439 170 V N 1.837 121.639 119.914 -0.186 0.000 2.588 170 V HA 0.463 4.583 4.120 -0.000 0.000 0.304 170 V C -1.292 174.637 176.094 -0.275 0.000 1.042 170 V CA -0.295 61.914 62.300 -0.151 0.000 0.877 170 V CB 1.828 33.586 31.823 -0.109 0.000 0.996 170 V HN 0.474 nan 8.190 nan 0.000 0.425 171 Y N 5.878 126.133 120.300 -0.073 0.000 2.334 171 Y HA 0.671 5.221 4.550 0.001 0.000 0.328 171 Y C -0.474 175.382 175.900 -0.073 0.000 1.130 171 Y CA 0.005 58.108 58.100 0.005 0.000 1.163 171 Y CB 1.569 40.036 38.460 0.013 0.000 1.207 171 Y HN 0.635 nan 8.280 nan 0.000 0.471 172 Y N 0.288 120.713 120.300 0.207 0.000 2.524 172 Y HA 0.607 5.157 4.550 -0.000 0.000 0.344 172 Y C -0.205 175.959 175.900 0.440 0.000 1.012 172 Y CA -1.086 57.175 58.100 0.268 0.000 1.068 172 Y CB 2.253 40.812 38.460 0.166 0.000 1.249 172 Y HN 0.533 nan 8.280 nan 0.000 0.468 173 S N 1.847 117.897 115.700 0.582 0.000 2.570 173 S HA 0.825 5.295 4.470 -0.000 0.000 0.286 173 S C -1.916 172.759 174.600 0.125 0.000 1.099 173 S CA -0.778 57.659 58.200 0.396 0.000 0.913 173 S CB 2.259 65.585 63.200 0.211 0.000 1.085 173 S HN 0.551 nan 8.310 nan 0.000 0.480 174 L N 1.784 122.913 121.223 -0.157 0.000 2.409 174 L HA 0.618 4.958 4.340 -0.000 0.000 0.272 174 L C -1.424 175.468 176.870 0.037 0.000 0.980 174 L CA -0.811 53.852 54.840 -0.295 0.000 0.826 174 L CB 1.469 43.007 42.059 -0.868 0.000 1.268 174 L HN 0.872 nan 8.230 nan 0.000 0.407 175 L N 4.265 125.489 121.223 0.002 0.000 2.357 175 L HA 0.396 4.736 4.340 -0.000 0.000 0.273 175 L C 1.396 178.066 176.870 -0.333 0.000 1.080 175 L CA -0.602 54.210 54.840 -0.046 0.000 0.803 175 L CB 1.410 43.439 42.059 -0.049 0.000 1.174 175 L HN 0.770 nan 8.230 nan 0.000 0.443 176 K N 1.917 121.907 120.400 -0.683 0.000 2.218 176 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 176 K C 2.015 178.338 176.600 -0.461 0.000 1.046 176 K CA 1.672 57.229 56.287 -1.216 0.000 0.933 176 K CB 0.089 32.117 32.500 -0.788 0.000 0.728 176 K HN 0.638 nan 8.250 nan 0.000 0.454 177 R N 0.260 120.619 120.500 -0.235 0.000 2.161 177 R HA -0.047 4.293 4.340 -0.000 0.000 0.213 177 R C 0.698 176.962 176.300 -0.059 0.000 1.055 177 R CA 1.181 57.218 56.100 -0.106 0.000 0.996 177 R CB -0.190 30.065 30.300 -0.075 0.000 0.901 177 R HN 0.326 nan 8.270 nan 0.000 0.456 178 E N 0.206 120.376 120.200 -0.050 0.000 2.494 178 E HA -0.055 4.295 4.350 -0.000 0.000 0.193 178 E C -0.109 176.527 176.600 0.061 0.000 1.074 178 E CA -0.107 56.293 56.400 -0.000 0.000 0.867 178 E CB -0.073 29.633 29.700 0.010 0.000 0.924 178 E HN 0.330 nan 8.360 nan 0.000 0.502 179 W N 0.000 121.203 121.300 -0.161 0.000 2.388 179 W HA 0.000 4.661 4.660 0.001 0.000 0.303 179 W CA 0.000 57.287 57.345 -0.097 0.000 1.226 179 W CB 0.000 29.375 29.460 -0.142 0.000 1.126 179 W HN 0.000 nan 8.180 nan 0.000 0.535