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 1g5b_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRYYEKIDGS KYRNIWVVGD LHGCYTNLMN KLDTIGFDNK KDLLISVGDL DATA SEQUENCE VDRGAENVEC LELITFPWFR AVRGNHEQMM IDGLSERGNV NHWLLNGGGW DATA SEQUENCE FFNLDYDKEI LAKALAHKAD ELPLIIELVS KDKKYVICHA DYPFDEYEFG DATA SEQUENCE KPVDHQQVIW NRERISNSQN GIVKEIKGAD TFIFGHTPAV KPLKFANQMY DATA SEQUENCE IDTGAVFCGN LTLIQVQGAG A 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 0.000 176.154 176.300 -0.244 0.000 1.140 1 M CA 0.000 55.211 55.300 -0.149 0.000 0.988 1 M CB 0.000 32.513 32.600 -0.144 0.000 1.302 2 R N 0.169 120.541 120.500 -0.214 0.000 2.740 2 R HA 0.546 4.885 4.340 -0.001 0.000 0.282 2 R C -0.461 175.692 176.300 -0.245 0.000 0.969 2 R CA -0.467 55.469 56.100 -0.272 0.000 0.918 2 R CB 0.895 31.154 30.300 -0.069 0.000 1.175 2 R HN 1.016 nan 8.270 nan 0.000 0.464 3 Y N 1.082 121.403 120.300 0.036 0.000 2.242 3 Y HA -0.101 4.449 4.550 -0.001 0.000 0.291 3 Y C 0.269 176.159 175.900 -0.017 0.000 1.137 3 Y CA 0.874 58.966 58.100 -0.013 0.000 1.181 3 Y CB 0.058 38.530 38.460 0.020 0.000 0.989 3 Y HN 0.396 nan 8.280 nan 0.000 0.527 4 Y N 0.427 120.742 120.300 0.026 0.000 2.387 4 Y HA 0.423 4.973 4.550 -0.001 0.000 0.330 4 Y C -0.216 175.767 175.900 0.137 0.000 1.133 4 Y CA -1.683 56.403 58.100 -0.022 0.000 1.152 4 Y CB 1.391 39.494 38.460 -0.595 0.000 1.215 4 Y HN -0.120 nan 8.280 nan 0.000 0.466 5 E N 2.382 122.857 120.200 0.459 0.000 2.278 5 E HA 0.348 4.697 4.350 -0.001 0.000 0.272 5 E C -1.617 175.222 176.600 0.398 0.000 0.890 5 E CA -0.856 55.779 56.400 0.391 0.000 0.770 5 E CB 1.192 31.012 29.700 0.199 0.000 1.212 5 E HN 0.556 nan 8.360 nan 0.000 0.415 6 K N 3.827 124.405 120.400 0.296 0.000 2.130 6 K HA 0.537 4.857 4.320 -0.001 0.000 0.268 6 K C -0.444 176.209 176.600 0.090 0.000 0.983 6 K CA -0.517 55.841 56.287 0.118 0.000 0.893 6 K CB 1.337 33.775 32.500 -0.105 0.000 1.066 6 K HN 0.432 nan 8.250 nan 0.000 0.450 7 I N 1.774 122.390 120.570 0.076 0.000 2.466 7 I HA 0.075 4.244 4.170 -0.001 0.000 0.289 7 I C -0.869 175.304 176.117 0.093 0.000 1.026 7 I CA -0.857 60.502 61.300 0.098 0.000 1.078 7 I CB 1.990 40.041 38.000 0.086 0.000 1.249 7 I HN 0.559 nan 8.210 nan 0.000 0.429 8 D N 4.756 125.223 120.400 0.113 0.000 2.411 8 D HA 0.225 4.865 4.640 -0.001 0.000 0.225 8 D C 1.272 177.661 176.300 0.149 0.000 1.156 8 D CA -0.175 53.875 54.000 0.084 0.000 0.874 8 D CB 1.610 42.432 40.800 0.036 0.000 1.034 8 D HN 0.682 nan 8.370 nan 0.000 0.502 9 G N 2.361 111.241 108.800 0.134 0.000 2.479 9 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.220 9 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.220 9 G C 1.464 176.448 174.900 0.140 0.000 1.115 9 G CA 0.980 46.186 45.100 0.176 0.000 0.757 9 G HN 0.563 nan 8.290 nan 0.000 0.560 10 S N 0.383 116.118 115.700 0.057 0.000 2.500 10 S HA 0.001 4.470 4.470 -0.001 0.000 0.239 10 S C 1.874 176.444 174.600 -0.050 0.000 0.989 10 S CA 0.942 59.146 58.200 0.005 0.000 0.951 10 S CB -0.055 63.138 63.200 -0.012 0.000 0.759 10 S HN 0.221 nan 8.310 nan 0.000 0.523 11 K N 0.381 120.713 120.400 -0.113 0.000 2.487 11 K HA 0.253 4.572 4.320 -0.001 0.000 0.192 11 K C -0.596 175.626 176.600 -0.630 0.000 1.027 11 K CA 0.278 56.333 56.287 -0.388 0.000 1.054 11 K CB -0.170 32.004 32.500 -0.543 0.000 0.824 11 K HN 0.584 nan 8.250 nan 0.000 0.510 12 Y N -0.948 119.353 120.300 0.001 0.000 2.605 12 Y HA 0.359 4.909 4.550 -0.001 0.000 0.343 12 Y C 1.454 177.337 175.900 -0.028 0.000 1.036 12 Y CA -1.161 56.936 58.100 -0.004 0.000 1.065 12 Y CB 1.327 39.796 38.460 0.015 0.000 1.288 12 Y HN -0.348 nan 8.280 nan 0.000 0.481 13 R N 0.598 121.175 120.500 0.129 0.000 2.040 13 R HA 0.135 4.474 4.340 -0.001 0.000 0.219 13 R C -0.583 175.724 176.300 0.011 0.000 1.216 13 R CA 0.860 56.981 56.100 0.035 0.000 0.952 13 R CB -0.226 30.074 30.300 -0.001 0.000 0.833 13 R HN 0.693 nan 8.270 nan 0.000 0.456 14 N N 0.623 119.321 118.700 -0.004 0.000 2.405 14 N HA 0.330 5.069 4.740 -0.001 0.000 0.299 14 N C -0.895 174.586 175.510 -0.049 0.000 1.075 14 N CA -0.275 52.732 53.050 -0.071 0.000 0.884 14 N CB 2.071 40.560 38.487 0.003 0.000 1.194 14 N HN 0.223 nan 8.380 nan 0.000 0.491 15 I N 1.233 121.674 120.570 -0.215 0.000 2.436 15 I HA 0.427 4.596 4.170 -0.001 0.000 0.289 15 I C -0.996 174.952 176.117 -0.282 0.000 1.010 15 I CA -0.723 60.495 61.300 -0.137 0.000 1.098 15 I CB 1.269 39.167 38.000 -0.171 0.000 1.266 15 I HN 0.278 nan 8.210 nan 0.000 0.434 16 W N 4.926 126.224 121.300 -0.003 0.000 2.781 16 W HA 0.719 5.378 4.660 -0.001 0.000 0.345 16 W C -0.989 175.483 176.519 -0.079 0.000 1.085 16 W CA -0.826 56.505 57.345 -0.023 0.000 1.198 16 W CB 1.496 30.991 29.460 0.059 0.000 1.423 16 W HN -0.035 nan 8.180 nan 0.000 0.532 17 V N 2.824 122.822 119.914 0.139 0.000 2.540 17 V HA 0.593 4.712 4.120 -0.001 0.000 0.302 17 V C -0.848 175.283 176.094 0.062 0.000 1.035 17 V CA -1.150 61.163 62.300 0.023 0.000 0.873 17 V CB 1.460 33.242 31.823 -0.069 0.000 0.992 17 V HN 0.388 nan 8.190 nan 0.000 0.428 18 V N 3.949 123.882 119.914 0.032 0.000 2.628 18 V HA 0.910 5.029 4.120 -0.001 0.000 0.306 18 V C 0.704 176.831 176.094 0.054 0.000 1.045 18 V CA 0.235 62.564 62.300 0.050 0.000 0.905 18 V CB 1.919 33.772 31.823 0.050 0.000 0.997 18 V HN 0.987 nan 8.190 nan 0.000 0.436 19 G N 3.343 112.186 108.800 0.071 0.000 2.553 19 G HA2 0.265 4.224 3.960 -0.001 0.000 0.278 19 G HA3 0.265 4.224 3.960 -0.001 0.000 0.278 19 G C -0.623 174.335 174.900 0.097 0.000 1.349 19 G CA -0.593 44.562 45.100 0.092 0.000 1.037 19 G HN 0.812 nan 8.290 nan 0.000 0.508 20 D N -0.299 120.172 120.400 0.119 0.000 2.662 20 D HA 0.002 4.642 4.640 -0.001 0.000 0.233 20 D C 1.297 177.611 176.300 0.023 0.000 1.129 20 D CA 0.347 54.381 54.000 0.057 0.000 0.851 20 D CB 1.004 41.890 40.800 0.143 0.000 1.152 20 D HN 0.178 nan 8.370 nan 0.000 0.507 21 L N 2.279 123.467 121.223 -0.058 0.000 2.168 21 L HA -0.029 4.311 4.340 -0.001 0.000 0.203 21 L C 0.558 177.432 176.870 0.007 0.000 1.078 21 L CA 0.104 54.940 54.840 -0.006 0.000 0.780 21 L CB -0.184 41.888 42.059 0.021 0.000 0.939 21 L HN 0.601 nan 8.230 nan 0.000 0.451 22 H N 0.482 119.543 119.070 -0.016 0.000 2.415 22 H HA -0.178 4.377 4.556 -0.001 0.000 0.323 22 H C 1.419 176.674 175.328 -0.122 0.000 1.035 22 H CA 0.767 56.761 56.048 -0.090 0.000 1.098 22 H CB -1.564 28.119 29.762 -0.131 0.000 1.575 22 H HN 0.599 nan 8.280 nan 0.000 0.387 23 G N -0.684 108.088 108.800 -0.047 0.000 2.166 23 G HA2 -0.363 3.596 3.960 -0.001 0.000 0.260 23 G HA3 -0.363 3.596 3.960 -0.001 0.000 0.260 23 G C 0.767 175.653 174.900 -0.023 0.000 0.986 23 G CA 0.396 45.440 45.100 -0.093 0.000 0.683 23 G HN 0.675 nan 8.290 nan 0.000 0.527 24 C N 0.973 120.280 119.300 0.010 0.000 2.865 24 C HA 0.397 4.856 4.460 -0.001 0.000 0.545 24 C C 1.768 176.779 174.990 0.035 0.000 1.154 24 C CA -0.158 58.870 59.018 0.017 0.000 1.375 24 C CB -2.182 25.564 27.740 0.010 0.000 1.627 24 C HN 0.484 nan 8.230 nan 0.000 0.623 25 Y N 2.001 122.258 120.300 -0.071 0.000 2.114 25 Y HA -0.211 4.339 4.550 -0.001 0.000 0.284 25 Y C 2.432 178.294 175.900 -0.064 0.000 1.143 25 Y CA 2.382 60.438 58.100 -0.073 0.000 1.135 25 Y CB -0.406 38.006 38.460 -0.080 0.000 0.980 25 Y HN 0.411 nan 8.280 nan 0.000 0.499 26 T N 0.917 115.452 114.554 -0.031 0.000 2.720 26 T HA -0.238 4.112 4.350 -0.001 0.000 0.268 26 T C 1.795 176.399 174.700 -0.159 0.000 1.037 26 T CA 1.521 63.551 62.100 -0.116 0.000 1.144 26 T CB -0.521 68.343 68.868 -0.007 0.000 0.864 26 T HN 0.397 nan 8.240 nan 0.000 0.444 27 N N 1.250 119.886 118.700 -0.106 0.000 2.069 27 N HA -0.051 4.689 4.740 -0.001 0.000 0.191 27 N C 1.885 177.308 175.510 -0.144 0.000 1.031 27 N CA 1.083 54.075 53.050 -0.095 0.000 0.852 27 N CB -0.607 37.849 38.487 -0.052 0.000 1.018 27 N HN 0.352 nan 8.380 nan 0.000 0.423 28 L N 0.103 121.218 121.223 -0.180 0.000 1.994 28 L HA -0.163 4.176 4.340 -0.001 0.000 0.208 28 L C 2.128 178.817 176.870 -0.302 0.000 1.071 28 L CA 1.261 55.971 54.840 -0.217 0.000 0.745 28 L CB -0.313 41.623 42.059 -0.205 0.000 0.892 28 L HN 0.181 nan 8.230 nan 0.000 0.431 29 M N -0.149 119.197 119.600 -0.423 0.000 2.149 29 M HA -0.220 4.259 4.480 -0.001 0.000 0.261 29 M C 1.940 178.077 176.300 -0.271 0.000 1.064 29 M CA 1.513 56.570 55.300 -0.405 0.000 1.102 29 M CB -1.816 30.485 32.600 -0.498 0.000 1.369 29 M HN 0.344 nan 8.290 nan 0.000 0.408 30 N N 0.306 118.876 118.700 -0.218 0.000 2.142 30 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 30 N C 1.682 177.093 175.510 -0.165 0.000 1.023 30 N CA 0.912 53.867 53.050 -0.159 0.000 0.852 30 N CB -0.264 38.152 38.487 -0.119 0.000 0.998 30 N HN 0.275 nan 8.380 nan 0.000 0.424 31 K N 1.303 121.593 120.400 -0.184 0.000 2.032 31 K HA -0.009 4.310 4.320 -0.001 0.000 0.209 31 K C 2.201 178.639 176.600 -0.270 0.000 1.048 31 K CA 0.610 56.776 56.287 -0.202 0.000 0.927 31 K CB -0.674 31.706 32.500 -0.199 0.000 0.712 31 K HN 0.234 nan 8.250 nan 0.000 0.441 32 L N 1.021 122.054 121.223 -0.316 0.000 2.083 32 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 32 L C 2.405 179.143 176.870 -0.220 0.000 1.083 32 L CA 1.219 55.843 54.840 -0.359 0.000 0.752 32 L CB -0.488 41.291 42.059 -0.467 0.000 0.899 32 L HN 0.257 nan 8.230 nan 0.000 0.433 33 D N -0.211 120.073 120.400 -0.193 0.000 2.084 33 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 33 D C 1.955 178.187 176.300 -0.112 0.000 0.990 33 D CA 1.924 55.843 54.000 -0.136 0.000 0.826 33 D CB 0.231 40.955 40.800 -0.127 0.000 0.971 33 D HN 0.243 nan 8.370 nan 0.000 0.453 34 T N 1.590 116.070 114.554 -0.123 0.000 2.746 34 T HA -0.136 4.214 4.350 -0.001 0.000 0.267 34 T C 2.001 176.645 174.700 -0.094 0.000 1.039 34 T CA 1.389 63.431 62.100 -0.096 0.000 1.142 34 T CB -0.301 68.511 68.868 -0.093 0.000 0.866 34 T HN 0.427 nan 8.240 nan 0.000 0.444 35 I N -0.507 119.966 120.570 -0.163 0.000 3.444 35 I HA 0.340 4.509 4.170 -0.001 0.000 0.287 35 I C 1.344 177.426 176.117 -0.058 0.000 1.302 35 I CA 0.297 61.499 61.300 -0.164 0.000 1.368 35 I CB -1.027 36.653 38.000 -0.533 0.000 1.048 35 I HN 0.298 nan 8.210 nan 0.000 0.487 36 G N 1.992 110.760 108.800 -0.053 0.000 2.272 36 G HA2 -0.340 3.619 3.960 -0.001 0.000 0.280 36 G HA3 -0.340 3.619 3.960 -0.001 0.000 0.280 36 G C -0.066 174.838 174.900 0.007 0.000 1.067 36 G CA 0.136 45.227 45.100 -0.015 0.000 0.902 36 G HN 0.565 nan 8.290 nan 0.000 0.500 37 F N 1.029 120.864 119.950 -0.192 0.000 2.484 37 F HA 0.511 5.037 4.527 -0.001 0.000 0.360 37 F C 0.285 175.975 175.800 -0.183 0.000 1.101 37 F CA -0.521 57.363 58.000 -0.194 0.000 1.251 37 F CB 1.110 39.902 39.000 -0.347 0.000 1.132 37 F HN 0.096 nan 8.300 nan 0.000 0.570 38 D N 5.244 125.253 120.400 -0.652 0.000 2.453 38 D HA 0.111 4.750 4.640 -0.001 0.000 0.238 38 D C 0.590 176.512 176.300 -0.629 0.000 1.088 38 D CA -0.457 53.279 54.000 -0.441 0.000 0.854 38 D CB 0.345 40.983 40.800 -0.270 0.000 1.076 38 D HN 0.745 nan 8.370 nan 0.000 0.533 39 N N 2.329 120.775 118.700 -0.423 0.000 2.609 39 N HA -0.111 4.628 4.740 -0.001 0.000 0.190 39 N C 0.621 176.056 175.510 -0.125 0.000 1.157 39 N CA 0.281 53.088 53.050 -0.406 0.000 0.918 39 N CB 0.323 38.174 38.487 -1.061 0.000 0.978 39 N HN 0.210 nan 8.380 nan 0.000 0.448 40 K N 0.023 120.357 120.400 -0.110 0.000 2.361 40 K HA 0.153 4.472 4.320 -0.001 0.000 0.194 40 K C 1.044 177.651 176.600 0.012 0.000 1.032 40 K CA 0.319 56.606 56.287 -0.000 0.000 1.048 40 K CB 0.523 33.012 32.500 -0.017 0.000 0.842 40 K HN 0.216 nan 8.250 nan 0.000 0.526 41 K N -0.231 120.139 120.400 -0.050 0.000 2.504 41 K HA 0.113 4.433 4.320 -0.001 0.000 0.203 41 K C -0.111 176.511 176.600 0.037 0.000 1.350 41 K CA 0.040 56.319 56.287 -0.013 0.000 0.953 41 K CB 0.819 33.281 32.500 -0.063 0.000 1.243 41 K HN -0.029 nan 8.250 nan 0.000 0.534 42 D N 0.969 121.266 120.400 -0.172 0.000 2.387 42 D HA 0.271 4.911 4.640 -0.001 0.000 0.255 42 D C -0.774 175.536 176.300 0.016 0.000 1.081 42 D CA -0.328 53.549 54.000 -0.206 0.000 0.994 42 D CB 1.828 42.193 40.800 -0.725 0.000 1.127 42 D HN -0.084 nan 8.370 nan 0.000 0.513 43 L N 1.298 122.562 121.223 0.068 0.000 2.385 43 L HA 0.427 4.767 4.340 -0.001 0.000 0.273 43 L C -1.428 175.652 176.870 0.349 0.000 0.990 43 L CA -0.677 54.177 54.840 0.023 0.000 0.821 43 L CB 1.708 43.310 42.059 -0.761 0.000 1.279 43 L HN 0.151 nan 8.230 nan 0.000 0.412 44 L N 6.234 127.698 121.223 0.402 0.000 2.298 44 L HA 0.532 4.871 4.340 -0.001 0.000 0.284 44 L C -0.710 176.074 176.870 -0.144 0.000 1.013 44 L CA -0.528 54.441 54.840 0.215 0.000 0.824 44 L CB 1.552 43.731 42.059 0.201 0.000 1.221 44 L HN 0.610 nan 8.230 nan 0.000 0.418 45 I N 3.442 123.920 120.570 -0.152 0.000 2.392 45 I HA 0.273 4.442 4.170 -0.001 0.000 0.295 45 I C 0.118 176.064 176.117 -0.286 0.000 0.985 45 I CA -0.156 60.982 61.300 -0.270 0.000 1.221 45 I CB 1.997 39.896 38.000 -0.170 0.000 1.366 45 I HN 0.503 nan 8.210 nan 0.000 0.467 46 S N 4.326 119.794 115.700 -0.386 0.000 2.503 46 S HA 0.352 4.821 4.470 -0.001 0.000 0.301 46 S C 0.505 175.067 174.600 -0.064 0.000 1.087 46 S CA -0.809 57.262 58.200 -0.215 0.000 1.042 46 S CB 1.799 64.843 63.200 -0.260 0.000 1.043 46 S HN 0.480 nan 8.310 nan 0.000 0.489 47 V N 2.152 122.086 119.914 0.033 0.000 3.630 47 V HA 0.566 4.685 4.120 -0.001 0.000 0.273 47 V C 1.193 177.431 176.094 0.240 0.000 1.248 47 V CA 0.650 63.023 62.300 0.122 0.000 1.170 47 V CB -1.653 30.249 31.823 0.132 0.000 0.899 47 V HN 1.495 nan 8.190 nan 0.000 0.457 48 G N 0.215 109.098 108.800 0.138 0.000 2.627 48 G HA2 -0.083 3.876 3.960 -0.001 0.000 0.214 48 G HA3 -0.083 3.876 3.960 -0.001 0.000 0.214 48 G C -0.387 174.525 174.900 0.019 0.000 1.331 48 G CA -0.231 44.915 45.100 0.077 0.000 0.891 48 G HN 0.825 nan 8.290 nan 0.000 0.539 49 D N -1.006 119.310 120.400 -0.139 0.000 2.737 49 D HA -0.133 4.507 4.640 -0.001 0.000 0.238 49 D C 1.582 177.696 176.300 -0.309 0.000 1.157 49 D CA 1.217 55.079 54.000 -0.229 0.000 0.694 49 D CB -1.024 39.633 40.800 -0.237 0.000 1.021 49 D HN 0.717 nan 8.370 nan 0.000 0.420 50 L N -1.162 119.999 121.223 -0.104 0.000 2.341 50 L HA 0.054 4.393 4.340 -0.001 0.000 0.214 50 L C 1.397 178.226 176.870 -0.067 0.000 1.115 50 L CA 0.465 55.270 54.840 -0.059 0.000 0.820 50 L CB -0.088 41.979 42.059 0.014 0.000 0.944 50 L HN 0.237 nan 8.230 nan 0.000 0.452 51 V N -4.636 115.288 119.914 0.016 0.000 3.113 51 V HA 0.672 4.792 4.120 -0.001 0.000 0.316 51 V C -1.071 175.191 176.094 0.281 0.000 1.125 51 V CA -1.002 61.343 62.300 0.076 0.000 1.026 51 V CB 1.845 33.834 31.823 0.276 0.000 1.080 51 V HN 0.188 nan 8.190 nan 0.000 0.444 52 D N 0.101 120.653 120.400 0.252 0.000 10.694 52 D HA -0.098 4.541 4.640 -0.001 0.000 0.343 52 D C 0.745 177.092 176.300 0.079 0.000 3.140 52 D CA 0.708 54.937 54.000 0.382 0.000 2.670 52 D CB -0.320 40.829 40.800 0.583 0.000 1.232 52 D HN 1.050 nan 8.370 nan 0.000 0.946 53 R N -1.751 118.754 120.500 0.009 0.000 3.872 53 R HA -0.220 4.119 4.340 -0.001 0.000 0.377 53 R C 1.081 177.283 176.300 -0.164 0.000 0.628 53 R CA 2.151 58.144 56.100 -0.179 0.000 1.612 53 R CB -1.668 28.318 30.300 -0.523 0.000 2.008 53 R HN 0.611 nan 8.270 nan 0.000 0.414 54 G N -1.412 107.314 108.800 -0.124 0.000 2.671 54 G HA2 0.634 4.593 3.960 -0.001 0.000 0.275 54 G HA3 0.634 4.593 3.960 -0.001 0.000 0.275 54 G C 0.613 175.442 174.900 -0.118 0.000 1.368 54 G CA 0.121 45.150 45.100 -0.118 0.000 1.044 54 G HN 0.213 nan 8.290 nan 0.000 0.543 55 A N -1.222 121.539 122.820 -0.098 0.000 1.942 55 A HA 0.314 4.634 4.320 -0.001 0.000 0.209 55 A C 1.153 178.667 177.584 -0.116 0.000 1.214 55 A CA 0.561 52.550 52.037 -0.081 0.000 0.686 55 A CB 0.087 19.062 19.000 -0.042 0.000 0.871 55 A HN 0.538 nan 8.150 nan 0.000 0.460 56 E N 1.306 121.434 120.200 -0.121 0.000 2.360 56 E HA 0.170 4.519 4.350 -0.001 0.000 0.253 56 E C 0.030 176.478 176.600 -0.253 0.000 1.189 56 E CA -0.472 55.841 56.400 -0.145 0.000 1.252 56 E CB 0.187 29.858 29.700 -0.047 0.000 1.408 56 E HN 0.440 nan 8.360 nan 0.000 0.464 57 N N 0.304 118.738 118.700 -0.444 0.000 2.106 57 N HA -0.131 4.608 4.740 -0.001 0.000 0.188 57 N C 1.719 176.934 175.510 -0.492 0.000 1.029 57 N CA 1.084 53.705 53.050 -0.714 0.000 0.848 57 N CB 0.107 37.503 38.487 -1.819 0.000 1.007 57 N HN 0.151 nan 8.380 nan 0.000 0.423 58 V N 1.989 121.696 119.914 -0.345 0.000 2.343 58 V HA -0.195 3.924 4.120 -0.001 0.000 0.247 58 V C 2.006 177.992 176.094 -0.179 0.000 1.051 58 V CA 1.633 63.856 62.300 -0.128 0.000 1.036 58 V CB -0.607 31.213 31.823 -0.005 0.000 0.654 58 V HN 0.210 nan 8.190 nan 0.000 0.451 59 E N -0.502 119.525 120.200 -0.288 0.000 2.085 59 E HA -0.204 4.145 4.350 -0.001 0.000 0.194 59 E C 2.194 178.581 176.600 -0.355 0.000 0.994 59 E CA 1.888 57.993 56.400 -0.491 0.000 0.801 59 E CB -0.600 28.534 29.700 -0.944 0.000 0.743 59 E HN 0.591 nan 8.360 nan 0.000 0.453 60 C N 0.013 119.192 119.300 -0.203 0.000 2.446 60 C HA -0.006 4.453 4.460 -0.001 0.000 0.277 60 C C 2.495 177.399 174.990 -0.143 0.000 1.275 60 C CA 0.139 59.103 59.018 -0.090 0.000 1.727 60 C CB -0.757 26.949 27.740 -0.058 0.000 2.010 60 C HN 0.397 nan 8.230 nan 0.000 0.486 61 L N 1.508 122.661 121.223 -0.117 0.000 2.131 61 L HA -0.102 4.237 4.340 -0.001 0.000 0.210 61 L C 2.379 179.194 176.870 -0.093 0.000 1.092 61 L CA 1.878 56.679 54.840 -0.065 0.000 0.759 61 L CB -0.920 41.145 42.059 0.009 0.000 0.903 61 L HN 0.410 nan 8.230 nan 0.000 0.435 62 E N -0.793 119.343 120.200 -0.107 0.000 2.265 62 E HA -0.209 4.140 4.350 -0.001 0.000 0.196 62 E C 2.167 178.682 176.600 -0.141 0.000 0.996 62 E CA 0.705 57.038 56.400 -0.112 0.000 0.832 62 E CB -0.136 29.522 29.700 -0.069 0.000 0.756 62 E HN 0.604 nan 8.360 nan 0.000 0.491 63 L N 1.068 122.179 121.223 -0.187 0.000 2.187 63 L HA -0.182 4.158 4.340 -0.001 0.000 0.213 63 L C 2.475 179.136 176.870 -0.347 0.000 1.100 63 L CA 0.930 55.547 54.840 -0.372 0.000 0.765 63 L CB -0.707 40.572 42.059 -1.301 0.000 0.904 63 L HN 0.382 nan 8.230 nan 0.000 0.437 64 I N -4.173 116.288 120.570 -0.181 0.000 3.241 64 I HA -0.147 4.022 4.170 -0.001 0.000 0.280 64 I C 1.993 178.052 176.117 -0.097 0.000 1.320 64 I CA 1.066 62.391 61.300 0.041 0.000 1.413 64 I CB -0.517 37.518 38.000 0.059 0.000 1.060 64 I HN 0.024 nan 8.210 nan 0.000 0.500 65 T N 0.336 114.705 114.554 -0.307 0.000 3.081 65 T HA 0.267 4.616 4.350 -0.001 0.000 0.250 65 T C 0.269 174.619 174.700 -0.583 0.000 1.100 65 T CA 0.036 61.860 62.100 -0.459 0.000 1.038 65 T CB -0.236 68.265 68.868 -0.611 0.000 0.962 65 T HN 0.266 nan 8.240 nan 0.000 0.516 66 F N 1.060 120.878 119.950 -0.219 0.000 2.422 66 F HA 0.407 4.933 4.527 -0.001 0.000 0.333 66 F C -1.481 174.169 175.800 -0.250 0.000 1.095 66 F CA -2.602 55.217 58.000 -0.301 0.000 1.038 66 F CB 1.247 39.802 39.000 -0.742 0.000 1.156 66 F HN -0.143 nan 8.300 nan 0.000 0.483 67 P HA -0.177 nan 4.420 nan 0.000 0.216 67 P C 1.316 178.769 177.300 0.254 0.000 1.150 67 P CA 1.409 64.626 63.100 0.195 0.000 0.837 67 P CB -0.048 31.819 31.700 0.277 0.000 0.786 68 W N -2.045 119.455 121.300 0.334 0.000 3.077 68 W HA 0.233 4.892 4.660 -0.001 0.000 0.245 68 W C -0.410 176.299 176.519 0.317 0.000 1.316 68 W CA -0.316 57.219 57.345 0.317 0.000 1.537 68 W CB -1.103 28.582 29.460 0.376 0.000 1.131 68 W HN -0.085 nan 8.180 nan 0.000 0.695 69 F N 3.210 123.012 119.950 -0.247 0.000 2.477 69 F HA 0.535 5.062 4.527 -0.001 0.000 0.335 69 F C -0.294 175.433 175.800 -0.121 0.000 1.130 69 F CA -1.117 56.730 58.000 -0.253 0.000 0.948 69 F CB 0.852 39.493 39.000 -0.599 0.000 1.154 69 F HN -0.354 nan 8.300 nan 0.000 0.439 70 R N 5.117 125.338 120.500 -0.464 0.000 2.435 70 R HA 0.665 5.004 4.340 -0.001 0.000 0.308 70 R C -0.979 175.066 176.300 -0.425 0.000 0.975 70 R CA -0.727 55.201 56.100 -0.287 0.000 0.867 70 R CB 1.360 31.570 30.300 -0.151 0.000 1.171 70 R HN 0.691 nan 8.270 nan 0.000 0.470 71 A N 2.229 124.893 122.820 -0.260 0.000 2.311 71 A HA 0.689 5.008 4.320 -0.001 0.000 0.334 71 A C -0.577 176.977 177.584 -0.051 0.000 1.139 71 A CA -0.639 51.295 52.037 -0.171 0.000 0.830 71 A CB 1.723 20.741 19.000 0.030 0.000 1.234 71 A HN 0.391 nan 8.150 nan 0.000 0.483 72 V N 1.277 121.178 119.914 -0.021 0.000 2.732 72 V HA 0.455 4.574 4.120 -0.001 0.000 0.310 72 V C 0.602 176.703 176.094 0.011 0.000 1.053 72 V CA -0.887 61.420 62.300 0.011 0.000 0.957 72 V CB 1.563 33.411 31.823 0.041 0.000 1.018 72 V HN 0.997 nan 8.190 nan 0.000 0.452 73 R N 3.077 123.573 120.500 -0.008 0.000 2.489 73 R HA 0.422 4.762 4.340 -0.001 0.000 0.287 73 R C 0.116 176.344 176.300 -0.119 0.000 1.053 73 R CA 0.444 56.513 56.100 -0.051 0.000 1.036 73 R CB 0.518 30.788 30.300 -0.050 0.000 0.966 73 R HN 0.881 nan 8.270 nan 0.000 0.432 74 G N 1.840 110.494 108.800 -0.242 0.000 2.552 74 G HA2 0.038 3.997 3.960 -0.001 0.000 0.324 74 G HA3 0.038 3.997 3.960 -0.001 0.000 0.324 74 G C 0.541 175.127 174.900 -0.524 0.000 1.217 74 G CA -0.717 43.996 45.100 -0.645 0.000 0.989 74 G HN 0.834 nan 8.290 nan 0.000 0.490 75 N N -0.797 117.469 118.700 -0.724 0.000 2.309 75 N HA -0.159 4.580 4.740 -0.001 0.000 0.182 75 N C 1.246 176.494 175.510 -0.436 0.000 1.018 75 N CA 1.239 53.864 53.050 -0.708 0.000 0.876 75 N CB -0.404 37.158 38.487 -1.541 0.000 0.972 75 N HN 0.640 nan 8.380 nan 0.000 0.434 76 H N 0.321 119.252 119.070 -0.232 0.000 2.428 76 H HA 0.056 4.611 4.556 -0.001 0.000 0.296 76 H C 1.216 176.523 175.328 -0.035 0.000 1.062 76 H CA 1.065 57.124 56.048 0.018 0.000 1.350 76 H CB 0.411 30.290 29.762 0.194 0.000 1.403 76 H HN 0.313 nan 8.280 nan 0.000 0.533 77 E N 0.709 120.895 120.200 -0.023 0.000 2.072 77 E HA -0.154 4.195 4.350 -0.001 0.000 0.191 77 E C 2.324 178.835 176.600 -0.149 0.000 0.985 77 E CA 0.701 57.059 56.400 -0.070 0.000 0.801 77 E CB 0.027 29.685 29.700 -0.070 0.000 0.750 77 E HN 0.209 nan 8.360 nan 0.000 0.452 78 Q N -0.075 119.640 119.800 -0.140 0.000 2.084 78 Q HA -0.052 4.287 4.340 -0.001 0.000 0.202 78 Q C 1.930 177.856 176.000 -0.124 0.000 0.978 78 Q CA 1.592 57.332 55.803 -0.104 0.000 0.844 78 Q CB -0.088 28.622 28.738 -0.046 0.000 0.898 78 Q HN 0.318 nan 8.270 nan 0.000 0.426 79 M N -1.005 118.513 119.600 -0.137 0.000 2.175 79 M HA -0.137 4.342 4.480 -0.001 0.000 0.264 79 M C 2.207 178.160 176.300 -0.578 0.000 1.063 79 M CA 1.473 56.684 55.300 -0.148 0.000 1.119 79 M CB -0.260 32.364 32.600 0.040 0.000 1.377 79 M HN 0.390 nan 8.290 nan 0.000 0.415 80 M N 0.750 119.784 119.600 -0.943 0.000 2.099 80 M HA -0.189 4.291 4.480 -0.001 0.000 0.262 80 M C 1.955 177.748 176.300 -0.844 0.000 1.067 80 M CA 1.819 56.141 55.300 -1.630 0.000 1.124 80 M CB -0.117 31.801 32.600 -1.137 0.000 1.353 80 M HN 0.169 nan 8.290 nan 0.000 0.410 81 I N 0.710 121.009 120.570 -0.452 0.000 2.127 81 I HA -0.344 3.826 4.170 -0.001 0.000 0.241 81 I C 1.862 177.855 176.117 -0.207 0.000 1.075 81 I CA 1.499 62.644 61.300 -0.259 0.000 1.334 81 I CB -0.793 37.116 38.000 -0.151 0.000 1.040 81 I HN 0.332 nan 8.210 nan 0.000 0.405 82 D N 0.845 121.143 120.400 -0.170 0.000 2.144 82 D HA -0.114 4.526 4.640 -0.001 0.000 0.200 82 D C 2.201 178.441 176.300 -0.100 0.000 0.978 82 D CA 1.557 55.506 54.000 -0.085 0.000 0.833 82 D CB -0.502 40.293 40.800 -0.009 0.000 0.961 82 D HN 0.418 nan 8.370 nan 0.000 0.470 83 G N 0.425 109.127 108.800 -0.164 0.000 2.443 83 G HA2 -0.139 3.821 3.960 -0.001 0.000 0.219 83 G HA3 -0.139 3.821 3.960 -0.001 0.000 0.219 83 G C 1.544 176.376 174.900 -0.113 0.000 1.131 83 G CA 0.148 45.203 45.100 -0.076 0.000 0.775 83 G HN 0.266 nan 8.290 nan 0.000 0.547 84 L N 1.486 122.570 121.223 -0.232 0.000 2.607 84 L HA 0.195 4.535 4.340 -0.001 0.000 0.228 84 L C 1.463 178.265 176.870 -0.113 0.000 1.123 84 L CA -0.156 54.559 54.840 -0.209 0.000 0.890 84 L CB 0.040 41.909 42.059 -0.316 0.000 1.103 84 L HN 0.246 nan 8.230 nan 0.000 0.468 85 S N -1.254 114.392 115.700 -0.091 0.000 2.614 85 S HA 0.025 4.494 4.470 -0.001 0.000 0.265 85 S C 1.063 175.644 174.600 -0.032 0.000 1.303 85 S CA -0.485 57.686 58.200 -0.048 0.000 1.000 85 S CB 1.620 64.799 63.200 -0.035 0.000 0.935 85 S HN 0.278 nan 8.310 nan 0.000 0.551 86 E N 0.568 120.758 120.200 -0.017 0.000 2.085 86 E HA -0.164 4.186 4.350 -0.001 0.000 0.194 86 E C 1.267 177.861 176.600 -0.010 0.000 0.994 86 E CA 0.767 57.160 56.400 -0.011 0.000 0.801 86 E CB 0.075 29.772 29.700 -0.005 0.000 0.743 86 E HN 0.457 nan 8.360 nan 0.000 0.453 87 R N 0.213 120.709 120.500 -0.008 0.000 2.427 87 R HA 0.207 4.547 4.340 -0.001 0.000 0.262 87 R C 0.298 176.591 176.300 -0.012 0.000 0.943 87 R CA 0.253 56.349 56.100 -0.005 0.000 1.081 87 R CB 0.467 30.770 30.300 0.005 0.000 1.166 87 R HN 0.159 nan 8.270 nan 0.000 0.534 88 G N -0.229 108.554 108.800 -0.027 0.000 2.543 88 G HA2 0.152 4.112 3.960 -0.001 0.000 0.267 88 G HA3 0.152 4.112 3.960 -0.001 0.000 0.267 88 G C -0.760 174.077 174.900 -0.105 0.000 1.406 88 G CA -0.461 44.609 45.100 -0.048 0.000 1.048 88 G HN 0.297 nan 8.290 nan 0.000 0.548 89 N N -1.565 117.018 118.700 -0.194 0.000 2.599 89 N HA 0.140 4.880 4.740 -0.001 0.000 0.283 89 N C 0.427 175.826 175.510 -0.184 0.000 1.160 89 N CA -0.640 52.241 53.050 -0.282 0.000 0.869 89 N CB 2.136 40.246 38.487 -0.629 0.000 1.448 89 N HN 0.240 nan 8.380 nan 0.000 0.535 90 V N 3.798 123.713 119.914 0.001 0.000 2.688 90 V HA -0.180 3.939 4.120 -0.001 0.000 0.256 90 V C 1.555 177.759 176.094 0.184 0.000 1.084 90 V CA 1.643 64.047 62.300 0.173 0.000 1.103 90 V CB -0.531 31.456 31.823 0.273 0.000 0.688 90 V HN 0.698 nan 8.190 nan 0.000 0.480 91 N N -0.343 118.394 118.700 0.062 0.000 2.244 91 N HA -0.157 4.582 4.740 -0.001 0.000 0.183 91 N C 1.548 177.178 175.510 0.200 0.000 1.016 91 N CA 1.828 54.924 53.050 0.077 0.000 0.866 91 N CB -0.427 38.091 38.487 0.051 0.000 0.980 91 N HN 0.729 nan 8.380 nan 0.000 0.430 92 H N -1.665 117.482 119.070 0.128 0.000 2.387 92 H HA -0.146 4.409 4.556 -0.001 0.000 0.299 92 H C 1.794 177.261 175.328 0.232 0.000 1.090 92 H CA 0.935 57.066 56.048 0.139 0.000 1.332 92 H CB -0.015 29.818 29.762 0.119 0.000 1.386 92 H HN 0.314 nan 8.280 nan 0.000 0.516 93 W N 1.721 123.124 121.300 0.172 0.000 2.418 93 W HA -0.077 4.582 4.660 -0.001 0.000 0.292 93 W C 1.937 178.531 176.519 0.125 0.000 1.213 93 W CA 0.654 58.077 57.345 0.129 0.000 1.283 93 W CB -0.726 28.773 29.460 0.065 0.000 1.119 93 W HN 0.080 nan 8.180 nan 0.000 0.542 94 L N 0.259 121.517 121.223 0.058 0.000 2.042 94 L HA -0.242 4.098 4.340 -0.001 0.000 0.210 94 L C 2.314 179.157 176.870 -0.046 0.000 1.076 94 L CA 1.431 56.188 54.840 -0.138 0.000 0.749 94 L CB -0.689 41.268 42.059 -0.170 0.000 0.893 94 L HN -0.035 nan 8.230 nan 0.000 0.432 95 L N -0.785 120.471 121.223 0.054 0.000 2.465 95 L HA -0.134 4.206 4.340 -0.001 0.000 0.224 95 L C 1.367 178.310 176.870 0.122 0.000 1.145 95 L CA 0.555 55.438 54.840 0.072 0.000 0.834 95 L CB -0.316 41.794 42.059 0.085 0.000 0.944 95 L HN 0.300 nan 8.230 nan 0.000 0.451 96 N N -0.211 118.597 118.700 0.180 0.000 2.282 96 N HA 0.136 4.876 4.740 -0.001 0.000 0.240 96 N C 0.924 176.634 175.510 0.332 0.000 1.182 96 N CA 0.786 54.004 53.050 0.281 0.000 0.874 96 N CB 1.278 39.967 38.487 0.338 0.000 1.126 96 N HN 0.307 nan 8.380 nan 0.000 0.516 97 G N -0.140 108.756 108.800 0.160 0.000 2.159 97 G HA2 -0.222 3.738 3.960 -0.001 0.000 0.227 97 G HA3 -0.222 3.738 3.960 -0.001 0.000 0.227 97 G C 0.930 175.869 174.900 0.065 0.000 0.986 97 G CA 0.005 45.197 45.100 0.153 0.000 0.651 97 G HN 0.401 nan 8.290 nan 0.000 0.523 98 G N 0.557 109.092 108.800 -0.441 0.000 2.848 98 G HA2 0.355 4.314 3.960 -0.001 0.000 0.208 98 G HA3 0.355 4.314 3.960 -0.001 0.000 0.208 98 G C 1.712 175.975 174.900 -1.061 0.000 1.152 98 G CA 1.452 45.657 45.100 -1.492 0.000 0.789 98 G HN 1.356 nan 8.290 nan 0.000 0.531 99 G N 1.600 110.153 108.800 -0.411 0.000 2.545 99 G HA2 -0.327 3.633 3.960 -0.001 0.000 0.222 99 G HA3 -0.327 3.633 3.960 -0.001 0.000 0.222 99 G C 1.626 176.489 174.900 -0.062 0.000 1.126 99 G CA 1.169 46.155 45.100 -0.189 0.000 0.754 99 G HN 0.676 nan 8.290 nan 0.000 0.583 100 W N 0.082 121.376 121.300 -0.009 0.000 2.364 100 W HA -0.057 4.602 4.660 -0.001 0.000 0.281 100 W C 1.854 178.422 176.519 0.082 0.000 1.219 100 W CA 0.577 57.946 57.345 0.039 0.000 1.220 100 W CB -1.360 28.126 29.460 0.043 0.000 1.127 100 W HN 0.190 nan 8.180 nan 0.000 0.556 101 F N 1.551 120.946 119.950 -0.926 0.000 2.202 101 F HA -0.118 4.409 4.527 -0.001 0.000 0.301 101 F C 1.500 177.051 175.800 -0.416 0.000 1.082 101 F CA 1.303 58.809 58.000 -0.823 0.000 1.313 101 F CB -0.761 37.594 39.000 -1.073 0.000 1.024 101 F HN -0.281 nan 8.300 nan 0.000 0.495 102 F N 0.261 120.045 119.950 -0.276 0.000 2.725 102 F HA 0.119 4.645 4.527 -0.001 0.000 0.303 102 F C 0.750 176.447 175.800 -0.171 0.000 1.167 102 F CA 0.265 58.136 58.000 -0.215 0.000 1.403 102 F CB -0.865 38.069 39.000 -0.109 0.000 1.077 102 F HN -0.018 nan 8.300 nan 0.000 0.537 103 N N -0.450 118.230 118.700 -0.033 0.000 2.197 103 N HA 0.214 4.954 4.740 -0.001 0.000 0.228 103 N C -0.403 175.070 175.510 -0.062 0.000 1.212 103 N CA -0.021 53.021 53.050 -0.014 0.000 0.883 103 N CB 0.548 39.065 38.487 0.050 0.000 1.107 103 N HN 0.072 nan 8.380 nan 0.000 0.519 104 L N 1.408 122.537 121.223 -0.156 0.000 2.326 104 L HA 0.312 4.651 4.340 -0.001 0.000 0.278 104 L C 0.224 176.989 176.870 -0.176 0.000 1.092 104 L CA -0.986 53.767 54.840 -0.145 0.000 0.810 104 L CB 0.550 42.487 42.059 -0.203 0.000 1.153 104 L HN 0.212 nan 8.230 nan 0.000 0.439 105 D N 0.551 120.872 120.400 -0.132 0.000 2.369 105 D HA -0.054 4.586 4.640 -0.001 0.000 0.241 105 D C 0.966 177.207 176.300 -0.098 0.000 1.271 105 D CA 0.035 53.925 54.000 -0.183 0.000 0.942 105 D CB 0.427 41.148 40.800 -0.132 0.000 1.129 105 D HN 0.429 nan 8.370 nan 0.000 0.476 106 Y N -0.719 119.540 120.300 -0.069 0.000 2.114 106 Y HA -0.255 4.295 4.550 -0.001 0.000 0.282 106 Y C 2.007 177.876 175.900 -0.052 0.000 1.165 106 Y CA 1.143 59.204 58.100 -0.065 0.000 1.148 106 Y CB -0.103 38.330 38.460 -0.044 0.000 0.972 106 Y HN 0.360 nan 8.280 nan 0.000 0.504 107 D N -0.065 120.413 120.400 0.130 0.000 2.149 107 D HA -0.113 4.526 4.640 -0.001 0.000 0.201 107 D C 1.822 178.149 176.300 0.046 0.000 0.972 107 D CA 1.156 55.198 54.000 0.070 0.000 0.835 107 D CB -0.229 40.601 40.800 0.050 0.000 0.966 107 D HN 0.346 nan 8.370 nan 0.000 0.476 108 K N 0.630 121.048 120.400 0.030 0.000 2.211 108 K HA -0.104 4.215 4.320 -0.001 0.000 0.203 108 K C 1.989 178.613 176.600 0.039 0.000 1.050 108 K CA 0.527 56.835 56.287 0.035 0.000 0.945 108 K CB 0.096 32.611 32.500 0.025 0.000 0.732 108 K HN 0.224 nan 8.250 nan 0.000 0.451 109 E N 1.438 121.626 120.200 -0.020 0.000 2.047 109 E HA -0.163 4.186 4.350 -0.001 0.000 0.191 109 E C 1.984 178.625 176.600 0.069 0.000 0.987 109 E CA 0.856 57.209 56.400 -0.078 0.000 0.799 109 E CB 0.018 29.626 29.700 -0.153 0.000 0.752 109 E HN 0.214 nan 8.360 nan 0.000 0.449 110 I N 0.889 121.493 120.570 0.057 0.000 2.208 110 I HA -0.264 3.906 4.170 -0.001 0.000 0.245 110 I C 2.565 178.724 176.117 0.070 0.000 1.097 110 I CA 0.531 61.865 61.300 0.056 0.000 1.363 110 I CB -0.236 37.782 38.000 0.031 0.000 1.051 110 I HN 0.262 nan 8.210 nan 0.000 0.413 111 L N 1.242 122.508 121.223 0.071 0.000 2.017 111 L HA -0.141 4.199 4.340 -0.001 0.000 0.208 111 L C 2.573 179.514 176.870 0.119 0.000 1.073 111 L CA 2.195 57.079 54.840 0.072 0.000 0.745 111 L CB -0.919 41.174 42.059 0.057 0.000 0.894 111 L HN 0.185 nan 8.230 nan 0.000 0.432 112 A N -0.632 122.303 122.820 0.192 0.000 1.908 112 A HA -0.247 4.072 4.320 -0.001 0.000 0.218 112 A C 2.336 180.069 177.584 0.248 0.000 1.181 112 A CA 2.048 54.268 52.037 0.305 0.000 0.627 112 A CB -0.532 18.775 19.000 0.512 0.000 0.818 112 A HN 0.533 nan 8.150 nan 0.000 0.445 113 K N -0.421 120.113 120.400 0.222 0.000 2.057 113 K HA -0.023 4.297 4.320 -0.001 0.000 0.206 113 K C 2.328 178.978 176.600 0.085 0.000 1.050 113 K CA 1.040 57.406 56.287 0.132 0.000 0.935 113 K CB -0.306 32.263 32.500 0.115 0.000 0.715 113 K HN 0.445 nan 8.250 nan 0.000 0.439 114 A N 1.494 124.360 122.820 0.076 0.000 1.877 114 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 114 A C 2.115 179.752 177.584 0.088 0.000 1.186 114 A CA 1.226 53.299 52.037 0.060 0.000 0.620 114 A CB -0.649 18.372 19.000 0.035 0.000 0.822 114 A HN 0.149 nan 8.150 nan 0.000 0.443 115 L N -0.813 120.457 121.223 0.078 0.000 2.083 115 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 115 L C 3.056 179.962 176.870 0.060 0.000 1.083 115 L CA 0.991 55.866 54.840 0.059 0.000 0.752 115 L CB -0.570 41.528 42.059 0.065 0.000 0.899 115 L HN 0.451 nan 8.230 nan 0.000 0.433 116 A N -0.706 122.157 122.820 0.072 0.000 1.972 116 A HA -0.278 4.042 4.320 -0.001 0.000 0.219 116 A C 2.079 179.680 177.584 0.028 0.000 1.169 116 A CA 1.738 53.785 52.037 0.018 0.000 0.635 116 A CB -0.725 18.248 19.000 -0.044 0.000 0.810 116 A HN 0.466 nan 8.150 nan 0.000 0.446 117 H N 0.114 119.163 119.070 -0.035 0.000 2.353 117 H HA -0.016 4.539 4.556 -0.001 0.000 0.300 117 H C 1.896 177.205 175.328 -0.031 0.000 1.090 117 H CA 2.121 58.148 56.048 -0.035 0.000 1.327 117 H CB -0.050 29.698 29.762 -0.025 0.000 1.383 117 H HN 0.452 nan 8.280 nan 0.000 0.508 118 K N -0.405 119.995 120.400 -0.001 0.000 2.148 118 K HA 0.006 4.326 4.320 -0.001 0.000 0.204 118 K C 2.263 178.820 176.600 -0.071 0.000 1.050 118 K CA 0.745 56.996 56.287 -0.060 0.000 0.942 118 K CB 0.052 32.539 32.500 -0.022 0.000 0.724 118 K HN 0.319 nan 8.250 nan 0.000 0.446 119 A N 1.518 124.309 122.820 -0.048 0.000 2.015 119 A HA -0.176 4.143 4.320 -0.001 0.000 0.219 119 A C 1.621 179.162 177.584 -0.071 0.000 1.163 119 A CA 1.606 53.617 52.037 -0.044 0.000 0.646 119 A CB -0.273 18.709 19.000 -0.030 0.000 0.806 119 A HN 0.185 nan 8.150 nan 0.000 0.448 120 D N -0.508 119.827 120.400 -0.108 0.000 2.363 120 D HA -0.003 4.636 4.640 -0.001 0.000 0.226 120 D C 1.434 177.656 176.300 -0.131 0.000 1.020 120 D CA 0.612 54.540 54.000 -0.120 0.000 0.892 120 D CB -0.060 40.651 40.800 -0.148 0.000 0.900 120 D HN 0.624 nan 8.370 nan 0.000 0.531 121 E N -0.982 119.144 120.200 -0.124 0.000 2.460 121 E HA 0.148 4.498 4.350 -0.001 0.000 0.200 121 E C 0.340 176.898 176.600 -0.069 0.000 1.011 121 E CA -0.219 56.115 56.400 -0.109 0.000 0.912 121 E CB 0.654 30.289 29.700 -0.109 0.000 0.953 121 E HN 0.274 nan 8.360 nan 0.000 0.494 122 L N 3.589 124.781 121.223 -0.051 0.000 2.483 122 L HA 0.117 4.456 4.340 -0.001 0.000 0.276 122 L C -1.865 174.993 176.870 -0.021 0.000 1.213 122 L CA -1.518 53.307 54.840 -0.026 0.000 0.843 122 L CB -0.141 41.908 42.059 -0.016 0.000 1.107 122 L HN -0.073 nan 8.230 nan 0.000 0.487 123 P HA 0.108 nan 4.420 nan 0.000 0.276 123 P C 0.343 177.655 177.300 0.019 0.000 1.261 123 P CA -0.439 62.671 63.100 0.017 0.000 0.800 123 P CB 1.293 33.020 31.700 0.045 0.000 1.066 124 L N -0.355 120.883 121.223 0.026 0.000 2.354 124 L HA 0.244 4.583 4.340 -0.001 0.000 0.212 124 L C 0.931 177.797 176.870 -0.006 0.000 1.091 124 L CA 0.747 55.582 54.840 -0.007 0.000 0.828 124 L CB 0.018 42.044 42.059 -0.055 0.000 0.973 124 L HN 0.281 nan 8.230 nan 0.000 0.461 125 I N -0.355 120.187 120.570 -0.045 0.000 2.619 125 I HA 0.335 4.505 4.170 -0.001 0.000 0.292 125 I C -0.911 175.246 176.117 0.067 0.000 1.100 125 I CA -0.423 60.866 61.300 -0.018 0.000 1.043 125 I CB 3.018 40.894 38.000 -0.207 0.000 1.239 125 I HN -0.169 nan 8.210 nan 0.000 0.420 126 I N 4.548 125.176 120.570 0.097 0.000 2.465 126 I HA 0.318 4.488 4.170 -0.001 0.000 0.291 126 I C -0.391 175.798 176.117 0.121 0.000 1.014 126 I CA -0.450 60.923 61.300 0.121 0.000 1.093 126 I CB 2.071 40.100 38.000 0.048 0.000 1.267 126 I HN 0.598 nan 8.210 nan 0.000 0.431 127 E N 7.254 127.574 120.200 0.201 0.000 2.129 127 E HA 0.314 4.663 4.350 -0.001 0.000 0.268 127 E C -1.667 174.977 176.600 0.074 0.000 0.900 127 E CA -0.641 55.840 56.400 0.136 0.000 0.755 127 E CB 1.665 31.551 29.700 0.309 0.000 1.117 127 E HN 0.375 nan 8.360 nan 0.000 0.410 128 L N 5.945 127.190 121.223 0.037 0.000 2.296 128 L HA 0.469 4.808 4.340 -0.001 0.000 0.286 128 L C -1.342 175.578 176.870 0.083 0.000 1.023 128 L CA -0.618 54.256 54.840 0.056 0.000 0.812 128 L CB 1.591 43.668 42.059 0.029 0.000 1.223 128 L HN 0.329 nan 8.230 nan 0.000 0.421 129 V N 4.509 124.458 119.914 0.058 0.000 2.370 129 V HA 0.432 4.551 4.120 -0.001 0.000 0.283 129 V C 0.115 176.251 176.094 0.069 0.000 1.023 129 V CA -0.289 62.036 62.300 0.041 0.000 0.857 129 V CB 1.544 33.367 31.823 -0.000 0.000 0.985 129 V HN 0.880 nan 8.190 nan 0.000 0.443 130 S N 5.493 121.251 115.700 0.095 0.000 2.789 130 S HA 0.435 4.904 4.470 -0.001 0.000 0.286 130 S C -0.414 174.220 174.600 0.056 0.000 1.153 130 S CA -0.758 57.496 58.200 0.089 0.000 1.084 130 S CB 0.219 63.498 63.200 0.132 0.000 1.036 130 S HN 0.686 nan 8.310 nan 0.000 0.484 131 K N 3.365 123.777 120.400 0.021 0.000 4.007 131 K HA -0.193 4.126 4.320 -0.001 0.000 0.279 131 K C -0.000 176.592 176.600 -0.013 0.000 0.919 131 K CA 1.167 57.455 56.287 0.002 0.000 0.800 131 K CB -1.819 30.682 32.500 0.002 0.000 1.572 131 K HN 1.104 nan 8.250 nan 0.000 0.443 132 D N -0.889 119.498 120.400 -0.023 0.000 2.811 132 D HA -0.196 4.443 4.640 -0.001 0.000 0.231 132 D C -0.680 175.575 176.300 -0.074 0.000 1.157 132 D CA 1.691 55.666 54.000 -0.042 0.000 0.716 132 D CB -0.074 40.704 40.800 -0.037 0.000 1.077 132 D HN 0.397 nan 8.370 nan 0.000 0.428 133 K N 0.219 120.567 120.400 -0.087 0.000 2.397 133 K HA 0.521 4.840 4.320 -0.001 0.000 0.253 133 K C -0.862 175.577 176.600 -0.268 0.000 0.932 133 K CA -0.834 55.327 56.287 -0.210 0.000 0.795 133 K CB 1.500 33.885 32.500 -0.191 0.000 1.159 133 K HN 0.038 nan 8.250 nan 0.000 0.424 134 K N 3.225 123.388 120.400 -0.396 0.000 2.316 134 K HA 0.337 4.657 4.320 -0.001 0.000 0.267 134 K C -1.356 174.899 176.600 -0.574 0.000 1.025 134 K CA -0.402 55.675 56.287 -0.350 0.000 0.896 134 K CB 0.388 32.742 32.500 -0.243 0.000 1.124 134 K HN 0.441 nan 8.250 nan 0.000 0.451 135 Y N 2.354 122.481 120.300 -0.289 0.000 2.342 135 Y HA 0.414 4.963 4.550 -0.001 0.000 0.334 135 Y C -0.294 175.337 175.900 -0.448 0.000 1.067 135 Y CA -0.909 56.966 58.100 -0.374 0.000 1.128 135 Y CB 1.777 40.083 38.460 -0.256 0.000 1.200 135 Y HN 0.122 nan 8.280 nan 0.000 0.464 136 V N 5.677 125.275 119.914 -0.526 0.000 2.378 136 V HA 0.375 4.495 4.120 -0.001 0.000 0.288 136 V C -0.621 175.308 176.094 -0.275 0.000 1.016 136 V CA -0.726 61.263 62.300 -0.519 0.000 0.840 136 V CB 1.120 32.322 31.823 -1.034 0.000 0.994 136 V HN 0.490 nan 8.190 nan 0.000 0.431 137 I N 5.020 125.530 120.570 -0.100 0.000 2.339 137 I HA 0.591 4.760 4.170 -0.001 0.000 0.290 137 I C -0.016 176.168 176.117 0.112 0.000 0.994 137 I CA 0.313 61.595 61.300 -0.030 0.000 1.191 137 I CB 1.379 39.356 38.000 -0.039 0.000 1.343 137 I HN 0.584 nan 8.210 nan 0.000 0.458 138 C N 3.407 122.861 119.300 0.257 0.000 2.889 138 C HA 0.314 4.773 4.460 -0.001 0.000 0.307 138 C C 1.581 176.771 174.990 0.334 0.000 1.251 138 C CA -0.546 58.675 59.018 0.338 0.000 1.593 138 C CB 1.647 29.688 27.740 0.502 0.000 2.104 138 C HN 0.925 nan 8.230 nan 0.000 0.476 139 H N 0.761 119.909 119.070 0.130 0.000 2.333 139 H HA 0.076 4.631 4.556 -0.001 0.000 0.302 139 H C 1.613 176.996 175.328 0.091 0.000 1.075 139 H CA 2.776 58.873 56.048 0.082 0.000 1.348 139 H CB 0.275 30.017 29.762 -0.034 0.000 1.393 139 H HN 0.707 nan 8.280 nan 0.000 0.509 140 A N -1.585 121.131 122.820 -0.174 0.000 1.975 140 A HA 0.288 4.607 4.320 -0.001 0.000 0.197 140 A C -0.235 177.012 177.584 -0.562 0.000 1.537 140 A CA 0.603 52.456 52.037 -0.306 0.000 0.972 140 A CB 0.585 19.322 19.000 -0.438 0.000 1.019 140 A HN 0.495 nan 8.150 nan 0.000 0.488 141 D N -3.841 116.210 120.400 -0.582 0.000 2.755 141 D HA 0.333 4.972 4.640 -0.001 0.000 0.277 141 D C -2.008 174.140 176.300 -0.253 0.000 1.261 141 D CA -0.336 53.150 54.000 -0.857 0.000 0.759 141 D CB 0.548 41.060 40.800 -0.479 0.000 1.279 141 D HN 0.018 nan 8.370 nan 0.000 0.420 142 Y N 2.184 122.368 120.300 -0.195 0.000 2.575 142 Y HA 0.441 4.990 4.550 -0.001 0.000 0.326 142 Y C -1.947 173.901 175.900 -0.087 0.000 0.979 142 Y CA -2.192 55.939 58.100 0.051 0.000 1.286 142 Y CB 1.891 40.528 38.460 0.295 0.000 1.093 142 Y HN 0.105 nan 8.280 nan 0.000 0.501 143 P HA 0.041 nan 4.420 nan 0.000 0.277 143 P C -1.073 175.771 177.300 -0.759 0.000 1.617 143 P CA 1.066 63.819 63.100 -0.579 0.000 0.829 143 P CB -0.776 30.543 31.700 -0.634 0.000 1.774 144 F N -1.048 118.853 119.950 -0.082 0.000 2.645 144 F HA 0.257 4.784 4.527 -0.001 0.000 0.310 144 F C 1.173 177.061 175.800 0.147 0.000 1.102 144 F CA -0.985 57.041 58.000 0.043 0.000 0.952 144 F CB 1.688 40.744 39.000 0.094 0.000 1.326 144 F HN -0.298 nan 8.300 nan 0.000 0.456 145 D N 0.560 121.170 120.400 0.350 0.000 2.323 145 D HA -0.015 4.624 4.640 -0.001 0.000 0.209 145 D C -0.093 176.350 176.300 0.238 0.000 0.973 145 D CA 0.932 55.064 54.000 0.219 0.000 0.874 145 D CB 0.367 41.258 40.800 0.150 0.000 0.930 145 D HN 0.670 nan 8.370 nan 0.000 0.521 146 E N -0.385 120.003 120.200 0.313 0.000 2.292 146 E HA 0.282 4.631 4.350 -0.001 0.000 0.272 146 E C -1.258 175.614 176.600 0.453 0.000 0.881 146 E CA -1.063 55.513 56.400 0.294 0.000 0.754 146 E CB 1.588 31.381 29.700 0.155 0.000 1.201 146 E HN -0.079 nan 8.360 nan 0.000 0.425 147 Y N 1.807 122.286 120.300 0.299 0.000 2.334 147 Y HA 0.446 4.995 4.550 -0.001 0.000 0.328 147 Y C -0.850 175.167 175.900 0.195 0.000 1.130 147 Y CA -0.390 57.849 58.100 0.232 0.000 1.163 147 Y CB 1.560 40.050 38.460 0.050 0.000 1.207 147 Y HN 0.635 nan 8.280 nan 0.000 0.471 148 E N 6.197 125.994 120.200 -0.672 0.000 2.287 148 E HA 0.121 4.470 4.350 -0.001 0.000 0.274 148 E C -1.838 174.312 176.600 -0.750 0.000 0.896 148 E CA -0.899 55.159 56.400 -0.570 0.000 0.788 148 E CB 1.652 31.212 29.700 -0.233 0.000 1.244 148 E HN 0.634 nan 8.360 nan 0.000 0.408 149 F N 2.287 121.784 119.950 -0.754 0.000 2.590 149 F HA 0.208 4.734 4.527 -0.001 0.000 0.389 149 F C 1.393 176.733 175.800 -0.767 0.000 1.049 149 F CA 2.036 59.697 58.000 -0.566 0.000 1.199 149 F CB 0.274 39.180 39.000 -0.156 0.000 1.058 149 F HN 0.761 nan 8.300 nan 0.000 0.556 150 G N 4.266 111.672 108.800 -2.322 0.000 2.195 150 G HA2 -0.336 3.623 3.960 -0.001 0.000 0.246 150 G HA3 -0.336 3.623 3.960 -0.001 0.000 0.246 150 G C 0.523 174.979 174.900 -0.739 0.000 0.984 150 G CA 0.089 44.306 45.100 -1.471 0.000 0.633 150 G HN 0.813 nan 8.290 nan 0.000 0.525 151 K N 2.539 122.595 120.400 -0.574 0.000 2.453 151 K HA 0.266 4.585 4.320 -0.001 0.000 0.280 151 K C -1.530 175.155 176.600 0.141 0.000 1.045 151 K CA -0.766 55.445 56.287 -0.126 0.000 1.059 151 K CB 0.444 32.907 32.500 -0.062 0.000 0.901 151 K HN 0.203 nan 8.250 nan 0.000 0.475 152 P HA -0.115 nan 4.420 nan 0.000 0.264 152 P C -0.845 176.629 177.300 0.289 0.000 1.183 152 P CA -0.002 63.206 63.100 0.180 0.000 0.763 152 P CB 0.992 32.748 31.700 0.093 0.000 0.807 153 V N 2.484 122.536 119.914 0.229 0.000 3.049 153 V HA 0.255 4.374 4.120 -0.001 0.000 0.309 153 V C -0.865 175.188 176.094 -0.068 0.000 1.148 153 V CA -0.899 61.484 62.300 0.138 0.000 0.990 153 V CB 2.248 34.133 31.823 0.104 0.000 1.039 153 V HN 0.487 nan 8.190 nan 0.000 0.430 154 D N 3.311 123.598 120.400 -0.188 0.000 2.346 154 D HA 0.124 4.764 4.640 -0.001 0.000 0.267 154 D C 1.297 177.524 176.300 -0.121 0.000 1.320 154 D CA 0.650 54.519 54.000 -0.218 0.000 0.951 154 D CB 0.231 40.902 40.800 -0.215 0.000 1.079 154 D HN 0.745 nan 8.370 nan 0.000 0.509 155 H N 1.779 120.742 119.070 -0.179 0.000 2.357 155 H HA -0.191 4.365 4.556 -0.001 0.000 0.296 155 H C 1.786 177.080 175.328 -0.057 0.000 1.108 155 H CA 1.044 56.999 56.048 -0.155 0.000 1.273 155 H CB 0.323 29.983 29.762 -0.170 0.000 1.367 155 H HN 0.446 nan 8.280 nan 0.000 0.498 156 Q N 0.828 120.688 119.800 0.099 0.000 2.084 156 Q HA -0.192 4.148 4.340 -0.001 0.000 0.202 156 Q C 2.024 178.121 176.000 0.162 0.000 0.978 156 Q CA 1.336 57.241 55.803 0.169 0.000 0.844 156 Q CB 0.102 28.880 28.738 0.067 0.000 0.898 156 Q HN 0.544 nan 8.270 nan 0.000 0.426 157 Q N -0.227 119.581 119.800 0.013 0.000 2.119 157 Q HA -0.072 4.267 4.340 -0.001 0.000 0.201 157 Q C 2.278 178.237 176.000 -0.068 0.000 0.972 157 Q CA 1.077 56.856 55.803 -0.040 0.000 0.847 157 Q CB -0.387 28.259 28.738 -0.153 0.000 0.903 157 Q HN 0.260 nan 8.270 nan 0.000 0.433 158 V N 1.854 121.720 119.914 -0.080 0.000 2.469 158 V HA -0.213 3.906 4.120 -0.001 0.000 0.251 158 V C 2.157 178.207 176.094 -0.074 0.000 1.064 158 V CA 1.814 64.064 62.300 -0.083 0.000 1.066 158 V CB -0.582 31.212 31.823 -0.048 0.000 0.667 158 V HN 0.457 nan 8.190 nan 0.000 0.461 159 I N -6.227 114.300 120.570 -0.071 0.000 4.018 159 I HA 0.180 4.349 4.170 -0.001 0.000 0.337 159 I C 1.729 177.562 176.117 -0.473 0.000 1.327 159 I CA 0.300 61.486 61.300 -0.190 0.000 1.100 159 I CB 0.034 37.882 38.000 -0.253 0.000 1.025 159 I HN 0.204 nan 8.210 nan 0.000 0.396 160 W N 0.740 121.905 121.300 -0.225 0.000 3.097 160 W HA 0.292 4.952 4.660 -0.001 0.000 0.245 160 W C 0.695 177.166 176.519 -0.080 0.000 1.120 160 W CA -0.342 56.890 57.345 -0.187 0.000 1.468 160 W CB 0.120 29.556 29.460 -0.041 0.000 0.851 160 W HN -0.056 nan 8.180 nan 0.000 0.692 161 N N 1.984 120.751 118.700 0.112 0.000 2.359 161 N HA -0.028 4.712 4.740 -0.001 0.000 0.261 161 N C 0.705 176.275 175.510 0.099 0.000 1.267 161 N CA 0.871 53.962 53.050 0.069 0.000 0.864 161 N CB 0.460 38.922 38.487 -0.043 0.000 1.063 161 N HN 0.019 nan 8.380 nan 0.000 0.474 162 R N 2.369 122.940 120.500 0.118 0.000 2.535 162 R HA 0.112 4.451 4.340 -0.001 0.000 0.323 162 R C 0.511 176.815 176.300 0.006 0.000 0.979 162 R CA -0.085 56.073 56.100 0.097 0.000 1.120 162 R CB 0.415 30.787 30.300 0.121 0.000 1.306 162 R HN 0.667 nan 8.270 nan 0.000 0.540 163 E N 1.208 121.401 120.200 -0.011 0.000 2.106 163 E HA -0.141 4.208 4.350 -0.001 0.000 0.192 163 E C 1.900 178.462 176.600 -0.063 0.000 0.984 163 E CA 0.829 57.205 56.400 -0.040 0.000 0.806 163 E CB 0.111 29.787 29.700 -0.040 0.000 0.750 163 E HN 0.162 nan 8.360 nan 0.000 0.458 164 R N 0.825 121.291 120.500 -0.056 0.000 2.073 164 R HA -0.163 4.177 4.340 -0.001 0.000 0.234 164 R C 2.419 178.656 176.300 -0.104 0.000 1.134 164 R CA 1.138 57.209 56.100 -0.049 0.000 0.952 164 R CB -0.259 30.039 30.300 -0.004 0.000 0.850 164 R HN 0.130 nan 8.270 nan 0.000 0.433 165 I N 0.629 121.118 120.570 -0.134 0.000 2.286 165 I HA -0.217 3.952 4.170 -0.001 0.000 0.248 165 I C 2.183 178.096 176.117 -0.339 0.000 1.115 165 I CA 1.609 62.690 61.300 -0.364 0.000 1.392 165 I CB -0.408 37.308 38.000 -0.475 0.000 1.065 165 I HN 0.125 nan 8.210 nan 0.000 0.418 166 S N 0.357 115.935 115.700 -0.203 0.000 2.383 166 S HA -0.145 4.324 4.470 -0.001 0.000 0.227 166 S C 1.905 176.399 174.600 -0.177 0.000 1.026 166 S CA 1.433 59.533 58.200 -0.167 0.000 0.981 166 S CB -0.456 62.684 63.200 -0.099 0.000 0.818 166 S HN 0.568 nan 8.310 nan 0.000 0.472 167 N N 1.356 119.957 118.700 -0.164 0.000 2.142 167 N HA 0.023 4.763 4.740 -0.001 0.000 0.186 167 N C 1.949 177.331 175.510 -0.212 0.000 1.023 167 N CA 1.337 54.301 53.050 -0.143 0.000 0.852 167 N CB -0.833 37.595 38.487 -0.098 0.000 0.998 167 N HN 0.339 nan 8.380 nan 0.000 0.424 168 S N 1.393 116.886 115.700 -0.344 0.000 2.370 168 S HA -0.143 4.326 4.470 -0.001 0.000 0.226 168 S C 1.858 176.073 174.600 -0.642 0.000 1.033 168 S CA 1.084 58.929 58.200 -0.591 0.000 1.011 168 S CB -0.241 62.313 63.200 -1.077 0.000 0.852 168 S HN 0.439 nan 8.310 nan 0.000 0.457 169 Q N 0.676 120.136 119.800 -0.567 0.000 2.291 169 Q HA 0.046 4.385 4.340 -0.001 0.000 0.205 169 Q C 1.073 176.987 176.000 -0.143 0.000 0.970 169 Q CA 0.675 56.301 55.803 -0.294 0.000 0.876 169 Q CB -0.137 28.480 28.738 -0.203 0.000 0.935 169 Q HN 0.377 nan 8.270 nan 0.000 0.455 170 N N -0.734 117.878 118.700 -0.146 0.000 2.461 170 N HA 0.023 4.763 4.740 -0.001 0.000 0.188 170 N C 0.666 176.142 175.510 -0.057 0.000 1.134 170 N CA 0.961 53.962 53.050 -0.082 0.000 0.878 170 N CB 1.023 39.465 38.487 -0.076 0.000 0.972 170 N HN 0.383 nan 8.380 nan 0.000 0.456 171 G N 0.268 109.029 108.800 -0.065 0.000 2.163 171 G HA2 -0.220 3.739 3.960 -0.001 0.000 0.213 171 G HA3 -0.220 3.739 3.960 -0.001 0.000 0.213 171 G C -0.051 174.838 174.900 -0.018 0.000 0.991 171 G CA -0.415 44.673 45.100 -0.020 0.000 0.653 171 G HN 0.288 nan 8.290 nan 0.000 0.518 172 I N 1.907 122.448 120.570 -0.049 0.000 2.361 172 I HA 0.414 4.583 4.170 -0.001 0.000 0.282 172 I C 0.093 176.194 176.117 -0.026 0.000 1.075 172 I CA -0.850 60.433 61.300 -0.029 0.000 1.205 172 I CB 1.439 39.417 38.000 -0.037 0.000 1.406 172 I HN -0.114 nan 8.210 nan 0.000 0.481 173 V N 6.818 126.746 119.914 0.023 0.000 2.370 173 V HA 0.441 4.561 4.120 -0.001 0.000 0.283 173 V C 0.028 176.168 176.094 0.077 0.000 1.023 173 V CA -0.552 61.791 62.300 0.072 0.000 0.857 173 V CB 1.427 33.336 31.823 0.144 0.000 0.985 173 V HN 0.615 nan 8.190 nan 0.000 0.443 174 K N 3.255 123.706 120.400 0.085 0.000 2.498 174 K HA 0.482 4.801 4.320 -0.001 0.000 0.254 174 K C -0.637 176.020 176.600 0.094 0.000 0.933 174 K CA -0.777 55.557 56.287 0.079 0.000 0.806 174 K CB 3.015 35.550 32.500 0.058 0.000 1.301 174 K HN 0.757 nan 8.250 nan 0.000 0.432 175 E N 2.516 122.770 120.200 0.090 0.000 2.345 175 E HA 0.282 4.632 4.350 -0.001 0.000 0.259 175 E C -0.891 175.753 176.600 0.073 0.000 1.117 175 E CA -0.462 55.995 56.400 0.095 0.000 0.913 175 E CB 0.764 30.523 29.700 0.099 0.000 1.057 175 E HN 0.398 nan 8.360 nan 0.000 0.432 176 I N 3.106 123.709 120.570 0.054 0.000 2.382 176 I HA 0.241 4.411 4.170 -0.001 0.000 0.286 176 I C 0.008 176.240 176.117 0.192 0.000 1.002 176 I CA -0.692 60.618 61.300 0.016 0.000 1.135 176 I CB 1.505 39.241 38.000 -0.439 0.000 1.288 176 I HN 0.365 nan 8.210 nan 0.000 0.448 177 K N 3.685 124.202 120.400 0.196 0.000 2.219 177 K HA 0.469 4.788 4.320 -0.001 0.000 0.258 177 K C 1.007 177.787 176.600 0.299 0.000 1.008 177 K CA 0.540 56.953 56.287 0.209 0.000 0.928 177 K CB 0.776 33.365 32.500 0.148 0.000 0.983 177 K HN 0.935 nan 8.250 nan 0.000 0.484 178 G N -0.425 108.523 108.800 0.247 0.000 2.307 178 G HA2 -0.143 3.816 3.960 -0.001 0.000 0.210 178 G HA3 -0.143 3.816 3.960 -0.001 0.000 0.210 178 G C -0.231 174.800 174.900 0.219 0.000 1.005 178 G CA -0.079 45.204 45.100 0.306 0.000 0.634 178 G HN 0.889 nan 8.290 nan 0.000 0.496 179 A N -0.452 122.407 122.820 0.065 0.000 2.594 179 A HA 0.692 5.011 4.320 -0.001 0.000 0.291 179 A C 0.343 177.785 177.584 -0.236 0.000 1.105 179 A CA 0.588 52.469 52.037 -0.261 0.000 0.694 179 A CB 0.584 19.091 19.000 -0.822 0.000 1.291 179 A HN -0.035 nan 8.150 nan 0.000 0.410 180 D N 0.189 120.376 120.400 -0.355 0.000 2.137 180 D HA 0.068 4.708 4.640 -0.001 0.000 0.202 180 D C 0.076 176.206 176.300 -0.283 0.000 0.970 180 D CA 1.908 55.729 54.000 -0.298 0.000 0.837 180 D CB 0.207 40.770 40.800 -0.395 0.000 0.981 180 D HN 0.521 nan 8.370 nan 0.000 0.475 181 T N 0.025 114.295 114.554 -0.473 0.000 2.956 181 T HA 0.426 4.776 4.350 -0.001 0.000 0.312 181 T C -0.982 173.436 174.700 -0.471 0.000 1.151 181 T CA -0.632 61.298 62.100 -0.283 0.000 1.024 181 T CB 1.683 70.465 68.868 -0.142 0.000 1.140 181 T HN -0.237 nan 8.240 nan 0.000 0.473 182 F N 1.950 121.720 119.950 -0.300 0.000 2.458 182 F HA 0.663 5.189 4.527 -0.001 0.000 0.336 182 F C 0.077 175.405 175.800 -0.787 0.000 1.114 182 F CA -1.128 56.538 58.000 -0.557 0.000 0.987 182 F CB 1.198 39.828 39.000 -0.618 0.000 1.130 182 F HN 0.315 nan 8.300 nan 0.000 0.458 183 I N 4.333 124.517 120.570 -0.643 0.000 2.389 183 I HA 0.421 4.590 4.170 -0.001 0.000 0.288 183 I C -0.964 174.829 176.117 -0.541 0.000 0.999 183 I CA -0.407 60.578 61.300 -0.525 0.000 1.129 183 I CB 1.127 38.985 38.000 -0.235 0.000 1.288 183 I HN 0.434 nan 8.210 nan 0.000 0.444 184 F N 2.973 122.811 119.950 -0.187 0.000 2.598 184 F HA 0.780 5.306 4.527 -0.001 0.000 0.327 184 F C 0.915 176.671 175.800 -0.073 0.000 1.057 184 F CA -0.682 57.218 58.000 -0.167 0.000 0.957 184 F CB 2.004 40.823 39.000 -0.303 0.000 1.278 184 F HN 0.462 nan 8.300 nan 0.000 0.484 185 G N -0.984 107.903 108.800 0.145 0.000 3.356 185 G HA2 0.363 4.323 3.960 -0.001 0.000 0.178 185 G HA3 0.363 4.323 3.960 -0.001 0.000 0.178 185 G C -0.193 174.750 174.900 0.072 0.000 1.175 185 G CA 0.281 45.434 45.100 0.089 0.000 0.840 185 G HN 0.853 nan 8.290 nan 0.000 0.658 186 H N -1.308 117.624 119.070 -0.229 0.000 5.124 186 H HA -0.212 4.343 4.556 -0.001 0.000 0.068 186 H C 0.586 175.971 175.328 0.095 0.000 0.548 186 H CA 2.200 58.177 56.048 -0.119 0.000 1.054 186 H CB -1.417 28.149 29.762 -0.327 0.000 0.498 186 H HN 0.558 nan 8.280 nan 0.000 0.739 187 T N 3.965 118.565 114.554 0.077 0.000 2.781 187 T HA 0.426 4.775 4.350 -0.001 0.000 0.305 187 T C -2.607 172.113 174.700 0.033 0.000 1.001 187 T CA -0.861 61.233 62.100 -0.010 0.000 0.950 187 T CB 1.651 70.525 68.868 0.010 0.000 0.955 187 T HN 0.200 nan 8.240 nan 0.000 0.471 188 P HA 0.347 nan 4.420 nan 0.000 0.266 188 P C -1.082 176.201 177.300 -0.030 0.000 1.195 188 P CA -0.112 62.964 63.100 -0.039 0.000 0.768 188 P CB 0.474 32.037 31.700 -0.229 0.000 0.838 189 A N 2.577 125.407 122.820 0.017 0.000 2.475 189 A HA 0.385 4.704 4.320 -0.001 0.000 0.301 189 A C 1.000 178.598 177.584 0.024 0.000 1.059 189 A CA -0.569 51.484 52.037 0.026 0.000 0.710 189 A CB 0.918 19.965 19.000 0.079 0.000 1.288 189 A HN 0.295 nan 8.150 nan 0.000 0.408 190 V N 0.878 120.800 119.914 0.013 0.000 2.392 190 V HA -0.097 4.022 4.120 -0.001 0.000 0.249 190 V C 0.939 177.050 176.094 0.029 0.000 1.059 190 V CA 2.070 64.379 62.300 0.015 0.000 1.051 190 V CB -0.753 31.076 31.823 0.009 0.000 0.658 190 V HN 0.758 nan 8.190 nan 0.000 0.455 191 K N -1.293 119.129 120.400 0.035 0.000 2.512 191 K HA 0.426 4.745 4.320 -0.001 0.000 0.263 191 K C -2.912 173.719 176.600 0.052 0.000 0.966 191 K CA -2.047 54.263 56.287 0.038 0.000 0.851 191 K CB 2.100 34.613 32.500 0.023 0.000 1.395 191 K HN -0.134 nan 8.250 nan 0.000 0.440 192 P HA 0.066 nan 4.420 nan 0.000 0.264 192 P C -0.976 176.354 177.300 0.050 0.000 1.193 192 P CA 0.251 63.395 63.100 0.074 0.000 0.763 192 P CB 0.404 32.138 31.700 0.058 0.000 0.810 193 L N 3.275 124.556 121.223 0.097 0.000 2.330 193 L HA 0.628 4.967 4.340 -0.001 0.000 0.271 193 L C 0.400 177.263 176.870 -0.011 0.000 1.013 193 L CA -0.785 54.048 54.840 -0.011 0.000 0.816 193 L CB 1.787 43.877 42.059 0.051 0.000 1.287 193 L HN 0.267 nan 8.230 nan 0.000 0.435 194 K N 1.734 121.939 120.400 -0.324 0.000 2.535 194 K HA 0.573 4.892 4.320 -0.001 0.000 0.250 194 K C -1.977 174.330 176.600 -0.488 0.000 0.948 194 K CA -0.400 55.770 56.287 -0.195 0.000 0.796 194 K CB 1.475 33.921 32.500 -0.090 0.000 1.216 194 K HN 0.325 nan 8.250 nan 0.000 0.432 195 F N 3.507 123.574 119.950 0.196 0.000 2.536 195 F HA 0.541 5.068 4.527 -0.001 0.000 0.322 195 F C 0.731 176.615 175.800 0.140 0.000 1.144 195 F CA 0.180 58.271 58.000 0.152 0.000 0.924 195 F CB 1.786 40.885 39.000 0.164 0.000 1.181 195 F HN 0.892 nan 8.300 nan 0.000 0.438 196 A N 2.993 125.954 122.820 0.235 0.000 5.295 196 A HA -0.374 3.946 4.320 -0.001 0.000 0.313 196 A C 1.179 178.850 177.584 0.145 0.000 1.912 196 A CA 1.652 53.789 52.037 0.168 0.000 0.714 196 A CB -1.396 17.710 19.000 0.176 0.000 1.319 196 A HN 1.090 nan 8.150 nan 0.000 0.375 197 N N 0.841 119.637 118.700 0.159 0.000 2.320 197 N HA 0.317 5.057 4.740 -0.001 0.000 0.237 197 N C -0.285 175.339 175.510 0.190 0.000 1.129 197 N CA 0.571 53.715 53.050 0.156 0.000 0.854 197 N CB 0.375 38.968 38.487 0.176 0.000 1.083 197 N HN 0.673 nan 8.380 nan 0.000 0.504 198 Q N 0.641 120.559 119.800 0.196 0.000 2.333 198 Q HA 0.475 4.814 4.340 -0.001 0.000 0.265 198 Q C -0.597 175.453 176.000 0.083 0.000 0.989 198 Q CA 0.037 55.923 55.803 0.140 0.000 0.842 198 Q CB 2.428 31.386 28.738 0.366 0.000 1.262 198 Q HN 0.239 nan 8.270 nan 0.000 0.451 199 M N 2.668 122.166 119.600 -0.170 0.000 2.268 199 M HA 0.427 4.907 4.480 -0.001 0.000 0.344 199 M C -1.330 174.817 176.300 -0.255 0.000 1.106 199 M CA -0.619 54.623 55.300 -0.096 0.000 1.010 199 M CB 1.114 33.664 32.600 -0.083 0.000 1.649 199 M HN 0.582 nan 8.290 nan 0.000 0.443 200 Y N 3.784 124.172 120.300 0.147 0.000 2.356 200 Y HA 0.360 4.909 4.550 -0.001 0.000 0.334 200 Y C 0.776 176.744 175.900 0.113 0.000 0.958 200 Y CA -0.755 57.457 58.100 0.185 0.000 1.196 200 Y CB 0.672 39.274 38.460 0.237 0.000 1.137 200 Y HN 0.626 nan 8.280 nan 0.000 0.485 201 I N -1.971 118.707 120.570 0.179 0.000 3.927 201 I HA 0.326 4.495 4.170 -0.001 0.000 0.332 201 I C -0.097 176.102 176.117 0.137 0.000 1.485 201 I CA -0.160 61.218 61.300 0.130 0.000 1.131 201 I CB 0.482 38.527 38.000 0.074 0.000 1.092 201 I HN 0.326 nan 8.210 nan 0.000 0.410 202 D N 2.761 123.264 120.400 0.172 0.000 2.422 202 D HA 0.109 4.748 4.640 -0.001 0.000 0.227 202 D C 1.046 177.432 176.300 0.144 0.000 1.190 202 D CA -0.055 54.043 54.000 0.164 0.000 0.905 202 D CB 1.103 42.013 40.800 0.182 0.000 1.034 202 D HN 0.341 nan 8.370 nan 0.000 0.507 203 T N 0.671 115.303 114.554 0.130 0.000 3.244 203 T HA 0.347 4.697 4.350 -0.001 0.000 0.254 203 T C 1.272 176.050 174.700 0.129 0.000 1.024 203 T CA -0.188 61.975 62.100 0.106 0.000 0.920 203 T CB -0.242 68.678 68.868 0.087 0.000 1.042 203 T HN 0.534 nan 8.240 nan 0.000 0.572 204 G N 1.111 110.029 108.800 0.197 0.000 2.333 204 G HA2 -0.105 3.854 3.960 -0.001 0.000 0.296 204 G HA3 -0.105 3.854 3.960 -0.001 0.000 0.296 204 G C 1.025 176.141 174.900 0.360 0.000 1.059 204 G CA -0.023 45.303 45.100 0.376 0.000 1.050 204 G HN 0.922 nan 8.290 nan 0.000 0.508 205 A N -0.781 122.178 122.820 0.232 0.000 1.917 205 A HA 0.003 4.322 4.320 -0.001 0.000 0.219 205 A C 2.585 180.226 177.584 0.095 0.000 1.182 205 A CA 2.627 54.747 52.037 0.138 0.000 0.633 205 A CB -0.309 18.749 19.000 0.097 0.000 0.819 205 A HN 1.570 nan 8.150 nan 0.000 0.448 206 V N -1.389 118.555 119.914 0.050 0.000 2.809 206 V HA -0.129 3.990 4.120 -0.001 0.000 0.256 206 V C 2.012 177.953 176.094 -0.254 0.000 1.080 206 V CA 1.885 64.090 62.300 -0.158 0.000 1.102 206 V CB -0.682 30.942 31.823 -0.330 0.000 0.705 206 V HN 0.549 nan 8.190 nan 0.000 0.475 207 F N -0.215 119.739 119.950 0.008 0.000 2.387 207 F HA 0.073 4.599 4.527 -0.001 0.000 0.294 207 F C 2.141 177.945 175.800 0.007 0.000 1.093 207 F CA 1.148 59.149 58.000 0.001 0.000 1.420 207 F CB -0.506 38.495 39.000 0.001 0.000 1.086 207 F HN 0.450 nan 8.300 nan 0.000 0.531 208 C N -2.588 116.837 119.300 0.208 0.000 3.911 208 C HA 0.753 5.213 4.460 -0.001 0.000 0.318 208 C C 1.698 176.733 174.990 0.076 0.000 1.643 208 C CA -0.220 58.870 59.018 0.120 0.000 1.845 208 C CB 0.446 28.253 27.740 0.111 0.000 2.981 208 C HN 0.722 nan 8.230 nan 0.000 0.656 209 G N 1.945 110.788 108.800 0.072 0.000 2.176 209 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.253 209 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.253 209 G C -0.187 174.738 174.900 0.042 0.000 0.979 209 G CA 0.406 45.532 45.100 0.042 0.000 0.641 209 G HN 0.855 nan 8.290 nan 0.000 0.530 210 N N 0.281 119.018 118.700 0.062 0.000 2.521 210 N HA 0.458 5.198 4.740 -0.001 0.000 0.236 210 N C -0.264 175.283 175.510 0.063 0.000 1.067 210 N CA -0.661 52.422 53.050 0.055 0.000 0.939 210 N CB 0.189 38.711 38.487 0.059 0.000 1.201 210 N HN 0.231 nan 8.380 nan 0.000 0.511 211 L N 3.728 124.976 121.223 0.041 0.000 2.264 211 L HA 0.387 4.726 4.340 -0.001 0.000 0.289 211 L C -0.361 176.530 176.870 0.036 0.000 1.044 211 L CA -0.085 54.780 54.840 0.042 0.000 0.807 211 L CB 1.330 43.397 42.059 0.014 0.000 1.192 211 L HN 0.313 nan 8.230 nan 0.000 0.425 212 T N 6.511 121.098 114.554 0.056 0.000 2.806 212 T HA 0.518 4.868 4.350 -0.001 0.000 0.290 212 T C -0.484 174.255 174.700 0.066 0.000 0.966 212 T CA -0.325 61.812 62.100 0.062 0.000 1.060 212 T CB 0.625 69.538 68.868 0.074 0.000 0.927 212 T HN 0.307 nan 8.240 nan 0.000 0.485 213 L N 5.491 126.765 121.223 0.085 0.000 2.372 213 L HA 0.555 4.894 4.340 -0.001 0.000 0.273 213 L C -0.114 176.923 176.870 0.278 0.000 0.989 213 L CA -0.652 54.277 54.840 0.147 0.000 0.841 213 L CB 1.396 43.479 42.059 0.039 0.000 1.225 213 L HN 0.711 nan 8.230 nan 0.000 0.414 214 I N 0.436 121.149 120.570 0.239 0.000 2.404 214 I HA 0.504 4.673 4.170 -0.001 0.000 0.293 214 I C -0.201 175.951 176.117 0.059 0.000 0.992 214 I CA -0.740 60.650 61.300 0.150 0.000 1.149 214 I CB 2.001 40.017 38.000 0.026 0.000 1.315 214 I HN 0.651 nan 8.210 nan 0.000 0.446 215 Q N 4.526 124.196 119.800 -0.216 0.000 2.294 215 Q HA 0.313 4.652 4.340 -0.001 0.000 0.257 215 Q C 0.367 176.068 176.000 -0.497 0.000 0.955 215 Q CA -0.578 54.763 55.803 -0.770 0.000 0.936 215 Q CB 1.706 29.641 28.738 -1.339 0.000 1.188 215 Q HN 0.843 nan 8.270 nan 0.000 0.420 216 V N 0.889 120.499 119.914 -0.508 0.000 3.660 216 V HA 0.255 4.374 4.120 -0.001 0.000 0.276 216 V C 0.070 175.934 176.094 -0.382 0.000 1.317 216 V CA 0.112 62.105 62.300 -0.512 0.000 1.097 216 V CB 0.091 31.403 31.823 -0.853 0.000 0.863 216 V HN 0.779 nan 8.190 nan 0.000 0.438 217 Q N 0.012 119.590 119.800 -0.369 0.000 2.320 217 Q HA 0.586 4.926 4.340 -0.001 0.000 0.272 217 Q C -0.553 175.288 176.000 -0.265 0.000 1.023 217 Q CA 0.240 55.901 55.803 -0.238 0.000 0.855 217 Q CB 2.049 30.694 28.738 -0.156 0.000 1.367 217 Q HN 0.873 nan 8.270 nan 0.000 0.406 218 G N 0.765 109.459 108.800 -0.176 0.000 2.392 218 G HA2 0.194 4.153 3.960 -0.001 0.000 0.677 218 G HA3 0.194 4.153 3.960 -0.001 0.000 0.677 218 G C 0.237 175.060 174.900 -0.128 0.000 1.334 218 G CA -0.157 44.852 45.100 -0.151 0.000 0.961 218 G HN 0.957 nan 8.290 nan 0.000 0.616 219 A N -0.405 122.366 122.820 -0.082 0.000 1.903 219 A HA 0.163 4.482 4.320 -0.001 0.000 0.219 219 A C 2.706 180.249 177.584 -0.068 0.000 1.191 219 A CA 3.051 55.053 52.037 -0.057 0.000 0.638 219 A CB -0.907 18.076 19.000 -0.029 0.000 0.823 219 A HN 2.381 nan 8.150 nan 0.000 0.451 220 G N -1.164 107.586 108.800 -0.085 0.000 2.848 220 G HA2 0.373 4.332 3.960 -0.001 0.000 0.208 220 G HA3 0.373 4.332 3.960 -0.001 0.000 0.208 220 G C 0.775 175.580 174.900 -0.157 0.000 1.152 220 G CA 0.786 45.837 45.100 -0.082 0.000 0.789 220 G HN 0.841 nan 8.290 nan 0.000 0.531 221 A N 0.000 122.690 122.820 -0.217 0.000 2.254 221 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 221 A CA 0.000 51.895 52.037 -0.237 0.000 0.836 221 A CB 0.000 18.855 19.000 -0.242 0.000 0.831 221 A HN 0.000 nan 8.150 nan 0.000 0.486