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 2zjq_1_N DATA FIRST_RESID 2 DATA SEQUENCE PRAKTGIVRR RRHKKVLKRA KGFWGSRSKQ YRNAFQTLLN AATYEYRDRR DATA SEQUENCE NKKRDFRRLW IQRINAGARL HGMNYSTFIN GLKRANIDLN RKVLADIAAR DATA SEQUENCE EPEAFKALVD ASRNARQ 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.295 177.300 -0.008 0.000 1.155 2 P CA 0.000 63.096 63.100 -0.007 0.000 0.800 2 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 3 R N 0.792 121.287 120.500 -0.008 0.000 2.566 3 R HA 0.426 4.766 4.340 -0.000 0.000 0.273 3 R C -0.175 176.118 176.300 -0.011 0.000 0.981 3 R CA 0.910 57.004 56.100 -0.010 0.000 1.091 3 R CB -0.015 30.279 30.300 -0.010 0.000 0.924 3 R HN 0.604 nan 8.270 nan 0.000 0.411 4 A N 5.179 127.991 122.820 -0.013 0.000 2.855 4 A HA 0.235 4.555 4.320 -0.000 0.000 0.313 4 A C -0.398 177.175 177.584 -0.020 0.000 1.173 4 A CA -0.819 51.209 52.037 -0.016 0.000 0.753 4 A CB 0.493 19.484 19.000 -0.015 0.000 1.200 4 A HN 0.753 nan 8.150 nan 0.000 0.442 5 K N 0.032 120.420 120.400 -0.021 0.000 2.251 5 K HA 0.127 4.447 4.320 -0.000 0.000 0.247 5 K C 0.978 177.559 176.600 -0.033 0.000 1.098 5 K CA 1.200 57.471 56.287 -0.026 0.000 0.800 5 K CB 0.135 32.619 32.500 -0.026 0.000 1.086 5 K HN 0.669 nan 8.250 nan 0.000 0.520 6 T N -2.615 111.914 114.554 -0.041 0.000 3.111 6 T HA 0.171 4.521 4.350 -0.000 0.000 0.284 6 T C 0.687 175.350 174.700 -0.061 0.000 0.983 6 T CA -0.375 61.692 62.100 -0.055 0.000 0.900 6 T CB 0.349 69.177 68.868 -0.067 0.000 1.132 6 T HN 0.582 nan 8.240 nan 0.000 0.531 7 G N 2.649 111.420 108.800 -0.048 0.000 2.368 7 G HA2 0.335 4.295 3.960 -0.000 0.000 0.233 7 G HA3 0.335 4.295 3.960 -0.000 0.000 0.233 7 G C 1.116 175.986 174.900 -0.049 0.000 1.267 7 G CA 0.175 45.248 45.100 -0.046 0.000 0.873 7 G HN 1.259 nan 8.290 nan 0.000 0.539 8 I N -0.713 119.826 120.570 -0.052 0.000 3.700 8 I HA -0.343 3.827 4.170 -0.000 0.000 0.171 8 I C 1.373 177.453 176.117 -0.062 0.000 0.373 8 I CA 2.178 63.449 61.300 -0.050 0.000 1.250 8 I CB -1.657 36.323 38.000 -0.033 0.000 1.079 8 I HN 0.297 nan 8.210 nan 0.000 0.249 9 V N -0.157 119.714 119.914 -0.072 0.000 2.719 9 V HA -0.028 4.092 4.120 -0.000 0.000 0.252 9 V C 2.652 178.673 176.094 -0.123 0.000 1.065 9 V CA 2.149 64.402 62.300 -0.079 0.000 1.086 9 V CB -0.841 30.940 31.823 -0.069 0.000 0.700 9 V HN 0.608 nan 8.190 nan 0.000 0.467 10 R N -0.117 120.281 120.500 -0.170 0.000 2.090 10 R HA 0.060 4.400 4.340 -0.000 0.000 0.219 10 R C 2.613 178.698 176.300 -0.359 0.000 1.100 10 R CA 0.437 56.353 56.100 -0.306 0.000 0.991 10 R CB -0.040 30.062 30.300 -0.331 0.000 0.893 10 R HN 0.342 nan 8.270 nan 0.000 0.443 11 R N 0.447 120.818 120.500 -0.216 0.000 2.115 11 R HA -0.197 4.143 4.340 -0.000 0.000 0.239 11 R C 2.350 178.598 176.300 -0.086 0.000 1.133 11 R CA 2.128 58.149 56.100 -0.132 0.000 0.935 11 R CB -0.274 29.987 30.300 -0.065 0.000 0.853 11 R HN 0.226 nan 8.270 nan 0.000 0.433 12 R N -0.069 120.388 120.500 -0.072 0.000 2.132 12 R HA -0.224 4.116 4.340 -0.000 0.000 0.233 12 R C 2.407 178.695 176.300 -0.020 0.000 1.125 12 R CA 1.890 57.971 56.100 -0.032 0.000 0.914 12 R CB -0.696 29.584 30.300 -0.033 0.000 0.845 12 R HN 0.269 nan 8.270 nan 0.000 0.431 13 R N 0.586 121.046 120.500 -0.067 0.000 2.189 13 R HA -0.291 4.049 4.340 -0.000 0.000 0.252 13 R C 1.947 178.279 176.300 0.053 0.000 1.134 13 R CA 2.358 58.433 56.100 -0.041 0.000 0.954 13 R CB -0.574 29.637 30.300 -0.150 0.000 0.890 13 R HN 0.554 nan 8.270 nan 0.000 0.443 14 H N -0.305 118.669 119.070 -0.159 0.000 2.256 14 H HA -0.051 4.505 4.556 -0.000 0.000 0.301 14 H C 2.252 177.603 175.328 0.038 0.000 1.062 14 H CA 1.503 57.443 56.048 -0.179 0.000 1.283 14 H CB -0.024 29.525 29.762 -0.354 0.000 1.379 14 H HN 0.242 nan 8.280 nan 0.000 0.493 15 K N 1.045 121.544 120.400 0.165 0.000 2.259 15 K HA -0.235 4.085 4.320 -0.000 0.000 0.206 15 K C 1.976 178.643 176.600 0.113 0.000 1.044 15 K CA 1.470 57.827 56.287 0.116 0.000 0.931 15 K CB -0.126 32.414 32.500 0.067 0.000 0.726 15 K HN 0.341 nan 8.250 nan 0.000 0.467 16 K N 0.432 120.904 120.400 0.119 0.000 2.103 16 K HA -0.151 4.169 4.320 -0.000 0.000 0.207 16 K C 2.119 178.804 176.600 0.142 0.000 1.048 16 K CA 1.758 58.112 56.287 0.111 0.000 0.930 16 K CB -0.108 32.460 32.500 0.114 0.000 0.716 16 K HN 0.038 nan 8.250 nan 0.000 0.444 17 V N 0.732 120.781 119.914 0.225 0.000 2.341 17 V HA -0.155 3.965 4.120 -0.000 0.000 0.240 17 V C 2.139 178.340 176.094 0.178 0.000 1.035 17 V CA 0.764 63.218 62.300 0.257 0.000 1.033 17 V CB -0.612 31.500 31.823 0.481 0.000 0.678 17 V HN 0.074 nan 8.190 nan 0.000 0.464 18 L N 0.831 122.178 121.223 0.208 0.000 2.011 18 L HA -0.301 4.039 4.340 -0.000 0.000 0.225 18 L C 2.585 179.486 176.870 0.052 0.000 1.084 18 L CA 2.606 57.526 54.840 0.132 0.000 0.791 18 L CB -0.980 41.157 42.059 0.130 0.000 0.898 18 L HN 0.444 nan 8.230 nan 0.000 0.440 19 K N -0.677 119.752 120.400 0.048 0.000 2.160 19 K HA -0.227 4.093 4.320 -0.000 0.000 0.206 19 K C 2.123 178.694 176.600 -0.049 0.000 1.047 19 K CA 1.584 57.872 56.287 0.002 0.000 0.930 19 K CB -0.104 32.407 32.500 0.019 0.000 0.720 19 K HN 0.302 nan 8.250 nan 0.000 0.450 20 R N 0.161 120.640 120.500 -0.035 0.000 2.152 20 R HA -0.009 4.331 4.340 -0.000 0.000 0.232 20 R C 0.599 176.726 176.300 -0.287 0.000 1.117 20 R CA 0.677 56.720 56.100 -0.095 0.000 0.981 20 R CB -0.207 30.075 30.300 -0.031 0.000 0.870 20 R HN 0.138 nan 8.270 nan 0.000 0.451 21 A N 2.003 124.643 122.820 -0.301 0.000 2.320 21 A HA 0.226 4.546 4.320 -0.000 0.000 0.287 21 A C 0.513 177.847 177.584 -0.416 0.000 1.181 21 A CA -0.439 51.222 52.037 -0.627 0.000 0.831 21 A CB 0.420 19.324 19.000 -0.160 0.000 1.102 21 A HN 0.316 nan 8.150 nan 0.000 0.513 22 K N 2.469 122.541 120.400 -0.546 0.000 3.124 22 K HA 0.314 4.634 4.320 -0.000 0.000 0.255 22 K C 1.265 177.840 176.600 -0.041 0.000 1.513 22 K CA 0.262 56.426 56.287 -0.206 0.000 1.066 22 K CB -0.181 32.212 32.500 -0.178 0.000 2.122 22 K HN 0.543 nan 8.250 nan 0.000 0.398 23 G N 1.834 110.645 108.800 0.018 0.000 3.302 23 G HA2 0.088 4.048 3.960 -0.000 0.000 0.220 23 G HA3 0.088 4.048 3.960 -0.000 0.000 0.220 23 G C -0.710 174.430 174.900 0.399 0.000 1.297 23 G CA -0.155 45.042 45.100 0.163 0.000 1.213 23 G HN 0.085 nan 8.290 nan 0.000 0.508 24 F N -0.111 119.885 119.950 0.076 0.000 2.404 24 F HA 0.342 4.869 4.527 -0.000 0.000 0.358 24 F C 0.395 176.293 175.800 0.163 0.000 1.120 24 F CA -2.670 55.398 58.000 0.114 0.000 1.144 24 F CB 0.482 39.529 39.000 0.077 0.000 1.133 24 F HN 0.216 nan 8.300 nan 0.000 0.495 25 W N 4.938 126.314 121.300 0.128 0.000 2.347 25 W HA 0.361 5.021 4.660 -0.000 0.000 0.333 25 W C 1.099 177.647 176.519 0.049 0.000 1.383 25 W CA 1.402 58.783 57.345 0.061 0.000 1.283 25 W CB 0.258 29.726 29.460 0.014 0.000 1.253 25 W HN 0.922 nan 8.180 nan 0.000 0.563 26 G N 3.173 111.940 108.800 -0.054 0.000 2.595 26 G HA2 -0.414 3.546 3.960 -0.000 0.000 0.382 26 G HA3 -0.414 3.546 3.960 -0.000 0.000 0.382 26 G C 1.075 176.058 174.900 0.137 0.000 1.327 26 G CA 1.171 46.251 45.100 -0.033 0.000 0.916 26 G HN 1.486 nan 8.290 nan 0.000 0.547 27 S N -0.873 114.896 115.700 0.115 0.000 2.729 27 S HA -0.446 4.024 4.470 -0.000 0.000 0.344 27 S C 1.904 176.573 174.600 0.115 0.000 1.377 27 S CA 2.684 60.946 58.200 0.104 0.000 1.091 27 S CB -0.681 62.580 63.200 0.101 0.000 1.097 27 S HN 0.994 nan 8.310 nan 0.000 0.450 28 R N 1.741 122.333 120.500 0.153 0.000 2.377 28 R HA 0.015 4.355 4.340 -0.000 0.000 0.207 28 R C 1.886 178.354 176.300 0.280 0.000 1.075 28 R CA 1.198 57.393 56.100 0.158 0.000 1.035 28 R CB -0.539 29.815 30.300 0.090 0.000 0.857 28 R HN 0.890 nan 8.270 nan 0.000 0.475 29 S N -1.815 114.012 115.700 0.212 0.000 2.661 29 S HA 0.160 4.629 4.470 -0.000 0.000 0.275 29 S C 1.200 175.857 174.600 0.096 0.000 1.075 29 S CA -0.691 57.619 58.200 0.184 0.000 1.251 29 S CB 0.524 63.835 63.200 0.185 0.000 1.167 29 S HN 0.006 nan 8.310 nan 0.000 0.648 30 K N 1.215 121.663 120.400 0.080 0.000 2.350 30 K HA 0.361 4.681 4.320 -0.000 0.000 0.196 30 K C 0.235 176.872 176.600 0.062 0.000 1.084 30 K CA 0.352 56.672 56.287 0.054 0.000 0.967 30 K CB 0.116 32.635 32.500 0.031 0.000 0.950 30 K HN 0.504 nan 8.250 nan 0.000 0.512 31 Q N 0.223 120.062 119.800 0.065 0.000 2.274 31 Q HA 0.211 4.551 4.340 -0.000 0.000 0.260 31 Q C -0.140 175.890 176.000 0.050 0.000 0.974 31 Q CA -0.588 55.252 55.803 0.062 0.000 0.876 31 Q CB 1.494 30.261 28.738 0.048 0.000 1.297 31 Q HN -0.046 nan 8.270 nan 0.000 0.446 32 Y N 3.200 123.460 120.300 -0.066 0.000 2.661 32 Y HA -0.246 4.304 4.550 -0.000 0.000 0.209 32 Y C 1.766 177.627 175.900 -0.065 0.000 0.920 32 Y CA 1.549 59.550 58.100 -0.165 0.000 0.924 32 Y CB -0.007 38.141 38.460 -0.520 0.000 1.026 32 Y HN 0.655 nan 8.280 nan 0.000 0.523 33 R N -0.116 120.094 120.500 -0.484 0.000 2.324 33 R HA -0.417 3.923 4.340 -0.000 0.000 0.178 33 R C 1.811 177.968 176.300 -0.238 0.000 0.964 33 R CA 2.499 58.405 56.100 -0.323 0.000 0.234 33 R CB -1.928 28.341 30.300 -0.051 0.000 0.616 33 R HN 0.606 nan 8.270 nan 0.000 0.229 34 N N -0.136 118.499 118.700 -0.108 0.000 2.142 34 N HA -0.054 4.686 4.740 -0.000 0.000 0.186 34 N C 1.642 177.128 175.510 -0.039 0.000 1.023 34 N CA 1.815 54.839 53.050 -0.044 0.000 0.852 34 N CB -0.276 38.209 38.487 -0.004 0.000 0.998 34 N HN 0.445 nan 8.380 nan 0.000 0.424 35 A N 0.421 123.211 122.820 -0.050 0.000 1.859 35 A HA -0.223 4.096 4.320 -0.000 0.000 0.218 35 A C 2.160 179.756 177.584 0.020 0.000 1.209 35 A CA 1.800 53.857 52.037 0.033 0.000 0.639 35 A CB -1.512 17.505 19.000 0.029 0.000 0.835 35 A HN 0.485 nan 8.150 nan 0.000 0.450 36 F N 0.536 120.287 119.950 -0.333 0.000 2.065 36 F HA -0.291 4.236 4.527 -0.000 0.000 0.298 36 F C 2.543 178.263 175.800 -0.133 0.000 1.112 36 F CA 2.625 60.466 58.000 -0.265 0.000 1.212 36 F CB -0.608 38.049 39.000 -0.573 0.000 0.975 36 F HN 0.444 nan 8.300 nan 0.000 0.476 37 Q N -0.386 119.460 119.800 0.076 0.000 2.152 37 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 37 Q C 1.993 177.925 176.000 -0.113 0.000 0.985 37 Q CA 2.428 58.230 55.803 -0.001 0.000 0.863 37 Q CB -0.346 28.420 28.738 0.048 0.000 0.904 37 Q HN 0.491 nan 8.270 nan 0.000 0.422 38 T N 1.292 115.794 114.554 -0.087 0.000 2.803 38 T HA -0.121 4.229 4.350 -0.000 0.000 0.269 38 T C 1.394 176.028 174.700 -0.110 0.000 1.052 38 T CA 0.966 63.001 62.100 -0.108 0.000 1.136 38 T CB -0.096 68.692 68.868 -0.132 0.000 0.864 38 T HN 0.306 nan 8.240 nan 0.000 0.467 39 L N 0.709 121.854 121.223 -0.129 0.000 2.675 39 L HA 0.171 4.511 4.340 -0.000 0.000 0.239 39 L C 1.602 178.315 176.870 -0.261 0.000 1.151 39 L CA 0.220 54.969 54.840 -0.152 0.000 0.905 39 L CB -0.447 41.508 42.059 -0.173 0.000 1.057 39 L HN 0.304 nan 8.230 nan 0.000 0.435 40 L N -1.306 119.761 121.223 -0.259 0.000 2.349 40 L HA 0.069 4.409 4.340 -0.000 0.000 0.200 40 L C 2.026 178.778 176.870 -0.197 0.000 1.064 40 L CA 0.221 54.922 54.840 -0.231 0.000 0.821 40 L CB -0.309 41.630 42.059 -0.201 0.000 1.027 40 L HN 0.270 nan 8.230 nan 0.000 0.476 41 N N 1.056 119.632 118.700 -0.206 0.000 2.223 41 N HA -0.139 4.600 4.740 -0.000 0.000 0.185 41 N C 1.829 177.136 175.510 -0.338 0.000 1.016 41 N CA 1.383 54.236 53.050 -0.329 0.000 0.863 41 N CB -0.089 38.257 38.487 -0.235 0.000 0.983 41 N HN 0.284 nan 8.380 nan 0.000 0.429 42 A N 1.590 124.354 122.820 -0.094 0.000 1.883 42 A HA -0.061 4.259 4.320 -0.000 0.000 0.217 42 A C 2.485 180.083 177.584 0.023 0.000 1.186 42 A CA 1.977 54.056 52.037 0.070 0.000 0.624 42 A CB -0.865 18.188 19.000 0.088 0.000 0.822 42 A HN 0.323 nan 8.150 nan 0.000 0.444 43 A N -0.886 121.901 122.820 -0.054 0.000 1.859 43 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 43 A C 2.310 179.875 177.584 -0.032 0.000 1.198 43 A CA 2.638 54.659 52.037 -0.027 0.000 0.629 43 A CB -1.639 17.322 19.000 -0.066 0.000 0.830 43 A HN 0.456 nan 8.150 nan 0.000 0.446 44 T N -0.850 113.601 114.554 -0.172 0.000 2.649 44 T HA -0.253 4.097 4.350 -0.000 0.000 0.268 44 T C 1.746 176.378 174.700 -0.114 0.000 1.036 44 T CA 2.294 64.255 62.100 -0.231 0.000 1.157 44 T CB -0.544 68.037 68.868 -0.478 0.000 0.861 44 T HN 0.565 nan 8.240 nan 0.000 0.445 45 Y N 1.183 121.503 120.300 0.033 0.000 2.153 45 Y HA 0.065 4.615 4.550 -0.000 0.000 0.289 45 Y C 2.508 178.443 175.900 0.058 0.000 1.119 45 Y CA 0.130 58.252 58.100 0.037 0.000 1.116 45 Y CB -0.950 37.517 38.460 0.011 0.000 1.004 45 Y HN 0.279 nan 8.280 nan 0.000 0.501 46 E N -0.378 119.957 120.200 0.224 0.000 2.063 46 E HA -0.372 3.978 4.350 -0.000 0.000 0.221 46 E C 1.932 178.606 176.600 0.124 0.000 1.052 46 E CA 2.249 58.736 56.400 0.145 0.000 0.891 46 E CB -0.800 28.970 29.700 0.118 0.000 0.792 46 E HN 0.492 nan 8.360 nan 0.000 0.482 47 Y N 1.303 121.625 120.300 0.037 0.000 1.978 47 Y HA -0.292 4.258 4.550 -0.000 0.000 0.247 47 Y C 2.273 178.192 175.900 0.031 0.000 1.102 47 Y CA 2.082 60.196 58.100 0.023 0.000 1.069 47 Y CB -0.182 38.279 38.460 0.003 0.000 0.954 47 Y HN -0.071 nan 8.280 nan 0.000 0.488 48 R N 0.804 121.595 120.500 0.485 0.000 2.438 48 R HA -0.191 4.149 4.340 -0.000 0.000 0.227 48 R C 1.086 177.460 176.300 0.123 0.000 1.153 48 R CA 1.101 57.389 56.100 0.314 0.000 1.059 48 R CB -0.423 30.021 30.300 0.239 0.000 0.831 48 R HN 0.583 nan 8.270 nan 0.000 0.487 49 D N -0.064 120.378 120.400 0.071 0.000 2.338 49 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 49 D C 1.747 178.035 176.300 -0.019 0.000 0.997 49 D CA 0.420 54.440 54.000 0.034 0.000 0.880 49 D CB 0.296 41.127 40.800 0.053 0.000 0.980 49 D HN 0.233 nan 8.370 nan 0.000 0.509 50 R N 0.867 121.317 120.500 -0.083 0.000 2.055 50 R HA 0.023 4.363 4.340 -0.000 0.000 0.228 50 R C 2.210 178.461 176.300 -0.081 0.000 1.143 50 R CA 0.603 56.648 56.100 -0.091 0.000 0.945 50 R CB -0.061 30.144 30.300 -0.158 0.000 0.841 50 R HN 0.027 nan 8.270 nan 0.000 0.429 51 R N 0.895 121.318 120.500 -0.128 0.000 2.204 51 R HA -0.185 4.155 4.340 -0.000 0.000 0.253 51 R C 1.454 177.744 176.300 -0.017 0.000 1.172 51 R CA 1.622 57.684 56.100 -0.064 0.000 0.994 51 R CB -0.857 29.431 30.300 -0.020 0.000 0.874 51 R HN 0.313 nan 8.270 nan 0.000 0.462 52 N N 1.287 119.982 118.700 -0.010 0.000 2.333 52 N HA -0.089 4.651 4.740 -0.000 0.000 0.183 52 N C 1.492 177.001 175.510 -0.001 0.000 1.030 52 N CA 1.285 54.337 53.050 0.003 0.000 0.867 52 N CB -0.037 38.459 38.487 0.016 0.000 1.027 52 N HN 0.354 nan 8.380 nan 0.000 0.435 53 K N 0.656 121.055 120.400 -0.002 0.000 2.366 53 K HA -0.179 4.141 4.320 -0.000 0.000 0.202 53 K C 1.628 178.267 176.600 0.065 0.000 1.045 53 K CA 1.180 57.469 56.287 0.004 0.000 0.934 53 K CB -0.040 32.474 32.500 0.023 0.000 0.746 53 K HN 0.119 nan 8.250 nan 0.000 0.470 54 K N 0.961 121.387 120.400 0.042 0.000 2.025 54 K HA -0.072 4.248 4.320 -0.000 0.000 0.207 54 K C 2.301 178.915 176.600 0.023 0.000 1.049 54 K CA 1.513 57.820 56.287 0.033 0.000 0.933 54 K CB -0.026 32.470 32.500 -0.007 0.000 0.714 54 K HN 0.214 nan 8.250 nan 0.000 0.438 55 R N 0.822 121.327 120.500 0.009 0.000 2.082 55 R HA -0.147 4.193 4.340 -0.000 0.000 0.234 55 R C 1.972 178.280 176.300 0.013 0.000 1.136 55 R CA 1.790 57.892 56.100 0.003 0.000 0.935 55 R CB -0.394 29.905 30.300 -0.001 0.000 0.842 55 R HN 0.203 nan 8.270 nan 0.000 0.430 56 D N 0.251 120.650 120.400 -0.002 0.000 2.212 56 D HA -0.206 4.433 4.640 -0.000 0.000 0.197 56 D C 1.736 178.057 176.300 0.035 0.000 1.004 56 D CA 1.428 55.410 54.000 -0.031 0.000 0.864 56 D CB -0.644 40.087 40.800 -0.115 0.000 1.027 56 D HN 0.065 nan 8.370 nan 0.000 0.455 57 F N 0.965 120.928 119.950 0.021 0.000 2.048 57 F HA -0.316 4.211 4.527 -0.000 0.000 0.296 57 F C 2.667 178.530 175.800 0.105 0.000 1.109 57 F CA 1.618 59.667 58.000 0.082 0.000 1.214 57 F CB -0.088 38.944 39.000 0.052 0.000 0.963 57 F HN -0.069 nan 8.300 nan 0.000 0.491 58 R N -0.419 120.175 120.500 0.156 0.000 2.226 58 R HA -0.229 4.111 4.340 -0.000 0.000 0.246 58 R C 2.163 178.545 176.300 0.137 0.000 1.161 58 R CA 1.403 57.510 56.100 0.012 0.000 0.997 58 R CB -0.441 29.813 30.300 -0.076 0.000 0.870 58 R HN 0.364 nan 8.270 nan 0.000 0.465 59 R N 0.688 121.261 120.500 0.122 0.000 2.119 59 R HA -0.017 4.323 4.340 -0.000 0.000 0.222 59 R C 2.209 178.572 176.300 0.105 0.000 1.088 59 R CA 0.637 56.776 56.100 0.065 0.000 0.984 59 R CB -0.057 30.254 30.300 0.020 0.000 0.884 59 R HN 0.180 nan 8.270 nan 0.000 0.447 60 L N -0.034 121.312 121.223 0.205 0.000 2.156 60 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 60 L C 1.256 178.240 176.870 0.190 0.000 1.095 60 L CA 1.540 56.492 54.840 0.186 0.000 0.770 60 L CB -0.693 41.524 42.059 0.263 0.000 0.914 60 L HN 0.263 nan 8.230 nan 0.000 0.439 61 W N 0.953 122.282 121.300 0.048 0.000 2.353 61 W HA -0.165 4.495 4.660 -0.000 0.000 0.319 61 W C 2.656 179.167 176.519 -0.014 0.000 1.207 61 W CA 1.668 59.026 57.345 0.023 0.000 1.291 61 W CB -0.747 28.738 29.460 0.042 0.000 1.159 61 W HN 0.026 nan 8.180 nan 0.000 0.478 62 I N -0.037 120.656 120.570 0.205 0.000 2.127 62 I HA -0.399 3.770 4.170 -0.000 0.000 0.241 62 I C 2.351 178.411 176.117 -0.096 0.000 1.075 62 I CA 1.681 62.949 61.300 -0.053 0.000 1.334 62 I CB -1.137 36.663 38.000 -0.332 0.000 1.040 62 I HN 0.114 nan 8.210 nan 0.000 0.405 63 Q N 0.431 120.189 119.800 -0.070 0.000 2.173 63 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 63 Q C 2.363 178.317 176.000 -0.078 0.000 0.989 63 Q CA 1.665 57.425 55.803 -0.073 0.000 0.872 63 Q CB -0.202 28.507 28.738 -0.048 0.000 0.909 63 Q HN 0.540 nan 8.270 nan 0.000 0.420 64 R N 0.105 120.552 120.500 -0.088 0.000 2.080 64 R HA 0.040 4.380 4.340 -0.000 0.000 0.222 64 R C 2.245 178.428 176.300 -0.195 0.000 1.107 64 R CA 0.816 56.823 56.100 -0.155 0.000 0.980 64 R CB -0.225 29.953 30.300 -0.204 0.000 0.879 64 R HN 0.253 nan 8.270 nan 0.000 0.439 65 I N 2.849 123.348 120.570 -0.118 0.000 2.730 65 I HA -0.280 3.890 4.170 -0.000 0.000 0.266 65 I C 1.253 177.294 176.117 -0.127 0.000 1.228 65 I CA 1.160 62.393 61.300 -0.111 0.000 1.445 65 I CB -0.472 37.627 38.000 0.164 0.000 1.102 65 I HN 0.356 nan 8.210 nan 0.000 0.464 66 N N 0.618 119.287 118.700 -0.052 0.000 2.168 66 N HA 0.110 4.850 4.740 -0.000 0.000 0.216 66 N C 1.188 176.668 175.510 -0.049 0.000 1.259 66 N CA 0.573 53.617 53.050 -0.010 0.000 0.902 66 N CB 0.043 38.606 38.487 0.127 0.000 1.079 66 N HN 0.148 nan 8.380 nan 0.000 0.507 67 A N -0.027 122.733 122.820 -0.101 0.000 2.259 67 A HA 0.516 4.836 4.320 -0.000 0.000 0.208 67 A C 1.643 179.133 177.584 -0.157 0.000 1.201 67 A CA 0.769 52.744 52.037 -0.103 0.000 0.824 67 A CB -0.556 18.382 19.000 -0.103 0.000 0.838 67 A HN 0.434 nan 8.150 nan 0.000 0.485 68 G N -1.542 107.126 108.800 -0.220 0.000 2.759 68 G HA2 0.314 4.274 3.960 -0.000 0.000 0.197 68 G HA3 0.314 4.274 3.960 -0.000 0.000 0.197 68 G C 1.525 176.410 174.900 -0.025 0.000 1.067 68 G CA 0.877 45.781 45.100 -0.327 0.000 0.742 68 G HN 0.513 nan 8.290 nan 0.000 0.651 69 A N 1.483 124.347 122.820 0.073 0.000 1.858 69 A HA 0.003 4.323 4.320 -0.000 0.000 0.216 69 A C 2.238 179.872 177.584 0.083 0.000 1.190 69 A CA 1.489 53.622 52.037 0.161 0.000 0.617 69 A CB -0.422 18.578 19.000 0.000 0.000 0.827 69 A HN 0.271 nan 8.150 nan 0.000 0.443 70 R N -1.067 119.453 120.500 0.033 0.000 2.328 70 R HA 0.013 4.353 4.340 -0.000 0.000 0.207 70 R C 1.248 177.549 176.300 0.002 0.000 1.056 70 R CA 0.408 56.528 56.100 0.032 0.000 1.016 70 R CB -0.311 30.003 30.300 0.022 0.000 0.872 70 R HN 0.395 nan 8.270 nan 0.000 0.471 71 L N 0.020 121.196 121.223 -0.079 0.000 2.610 71 L HA -0.057 4.283 4.340 -0.000 0.000 0.232 71 L C 0.951 177.772 176.870 -0.082 0.000 1.149 71 L CA 1.555 56.313 54.840 -0.138 0.000 0.872 71 L CB -0.159 41.750 42.059 -0.249 0.000 0.992 71 L HN 0.170 nan 8.230 nan 0.000 0.447 72 H N -2.404 116.733 119.070 0.112 0.000 3.067 72 H HA 0.501 5.057 4.556 -0.000 0.000 0.241 72 H C 1.476 176.842 175.328 0.065 0.000 0.961 72 H CA 0.512 56.611 56.048 0.086 0.000 1.123 72 H CB 0.801 30.616 29.762 0.088 0.000 1.448 72 H HN 0.064 nan 8.280 nan 0.000 0.457 73 G N -0.013 108.893 108.800 0.176 0.000 2.507 73 G HA2 -0.107 3.853 3.960 -0.000 0.000 0.205 73 G HA3 -0.107 3.853 3.960 -0.000 0.000 0.205 73 G C 0.384 175.349 174.900 0.110 0.000 0.996 73 G CA 0.080 45.251 45.100 0.117 0.000 0.776 73 G HN 0.087 nan 8.290 nan 0.000 0.532 74 M N 0.143 119.825 119.600 0.137 0.000 2.318 74 M HA 0.534 5.014 4.480 -0.000 0.000 0.214 74 M C 0.209 176.586 176.300 0.129 0.000 0.679 74 M CA -0.351 55.034 55.300 0.142 0.000 1.859 74 M CB 0.660 33.389 32.600 0.216 0.000 1.117 74 M HN 0.346 nan 8.290 nan 0.000 0.903 75 N N -0.860 117.938 118.700 0.162 0.000 4.711 75 N HA -0.048 4.692 4.740 -0.000 0.000 0.175 75 N C -0.422 175.209 175.510 0.201 0.000 1.031 75 N CA -0.492 52.649 53.050 0.152 0.000 1.143 75 N CB 0.312 38.873 38.487 0.124 0.000 1.585 75 N HN 0.674 nan 8.380 nan 0.000 0.817 76 Y N 2.679 123.020 120.300 0.068 0.000 2.024 76 Y HA -0.421 4.129 4.550 -0.000 0.000 0.257 76 Y C 2.535 178.533 175.900 0.163 0.000 1.233 76 Y CA 3.751 61.902 58.100 0.085 0.000 1.087 76 Y CB -0.835 37.650 38.460 0.042 0.000 0.905 76 Y HN 0.793 nan 8.280 nan 0.000 0.503 77 S N -1.108 114.767 115.700 0.291 0.000 2.414 77 S HA -0.338 4.132 4.470 -0.000 0.000 0.238 77 S C 2.018 176.663 174.600 0.076 0.000 1.055 77 S CA 3.063 61.373 58.200 0.183 0.000 1.174 77 S CB -1.159 62.141 63.200 0.166 0.000 1.087 77 S HN 0.729 nan 8.310 nan 0.000 0.428 78 T N 1.322 115.936 114.554 0.100 0.000 2.674 78 T HA -0.076 4.274 4.350 -0.000 0.000 0.265 78 T C 1.440 176.187 174.700 0.078 0.000 1.039 78 T CA 1.601 63.746 62.100 0.075 0.000 1.150 78 T CB -0.759 68.159 68.868 0.084 0.000 0.864 78 T HN 0.556 nan 8.240 nan 0.000 0.427 79 F N 1.601 121.519 119.950 -0.053 0.000 2.154 79 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 79 F C 1.787 177.508 175.800 -0.132 0.000 1.087 79 F CA 1.133 59.086 58.000 -0.077 0.000 1.274 79 F CB -0.169 38.810 39.000 -0.034 0.000 1.009 79 F HN 0.049 nan 8.300 nan 0.000 0.485 80 I N 0.563 121.204 120.570 0.118 0.000 2.277 80 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 80 I C 2.126 178.184 176.117 -0.098 0.000 1.094 80 I CA 1.256 62.522 61.300 -0.057 0.000 1.393 80 I CB -1.898 35.898 38.000 -0.341 0.000 1.078 80 I HN 0.243 nan 8.210 nan 0.000 0.417 81 N N 1.627 120.286 118.700 -0.068 0.000 2.205 81 N HA -0.144 4.596 4.740 -0.000 0.000 0.186 81 N C 1.946 177.409 175.510 -0.079 0.000 1.015 81 N CA 1.691 54.711 53.050 -0.050 0.000 0.862 81 N CB -0.352 38.121 38.487 -0.022 0.000 0.986 81 N HN 0.324 nan 8.380 nan 0.000 0.429 82 G N 0.642 109.371 108.800 -0.117 0.000 2.511 82 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 82 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 82 G C 1.414 176.201 174.900 -0.188 0.000 1.218 82 G CA 1.047 46.051 45.100 -0.160 0.000 0.788 82 G HN 0.316 nan 8.290 nan 0.000 0.560 83 L N 0.926 121.986 121.223 -0.272 0.000 2.081 83 L HA -0.080 4.260 4.340 -0.000 0.000 0.212 83 L C 2.719 179.519 176.870 -0.117 0.000 1.080 83 L CA 2.048 56.756 54.840 -0.219 0.000 0.754 83 L CB -0.396 41.521 42.059 -0.237 0.000 0.893 83 L HN 0.291 nan 8.230 nan 0.000 0.433 84 K N -0.528 119.817 120.400 -0.092 0.000 2.063 84 K HA -0.246 4.074 4.320 -0.000 0.000 0.208 84 K C 2.360 178.930 176.600 -0.050 0.000 1.048 84 K CA 1.202 57.458 56.287 -0.051 0.000 0.928 84 K CB 0.019 32.497 32.500 -0.036 0.000 0.713 84 K HN 0.004 nan 8.250 nan 0.000 0.442 85 R N 0.628 121.089 120.500 -0.064 0.000 2.096 85 R HA -0.047 4.293 4.340 -0.000 0.000 0.240 85 R C 0.499 176.767 176.300 -0.053 0.000 1.139 85 R CA 1.575 57.643 56.100 -0.055 0.000 0.952 85 R CB -0.678 29.583 30.300 -0.065 0.000 0.854 85 R HN 0.287 nan 8.270 nan 0.000 0.436 86 A N 0.448 123.227 122.820 -0.068 0.000 2.923 86 A HA 0.156 4.476 4.320 -0.000 0.000 0.306 86 A C 0.603 178.159 177.584 -0.047 0.000 1.542 86 A CA -0.231 51.770 52.037 -0.060 0.000 1.225 86 A CB -0.487 18.467 19.000 -0.077 0.000 1.147 86 A HN 0.413 nan 8.150 nan 0.000 0.542 87 N N 2.121 120.801 118.700 -0.034 0.000 2.396 87 N HA -0.229 4.511 4.740 -0.000 0.000 0.191 87 N C 1.352 176.850 175.510 -0.021 0.000 1.015 87 N CA 1.976 55.012 53.050 -0.023 0.000 0.893 87 N CB -0.497 37.980 38.487 -0.017 0.000 0.956 87 N HN 0.791 nan 8.380 nan 0.000 0.445 88 I N -0.404 120.150 120.570 -0.027 0.000 2.118 88 I HA -0.219 3.950 4.170 -0.000 0.000 0.241 88 I C 0.248 176.352 176.117 -0.021 0.000 1.070 88 I CA 1.031 62.317 61.300 -0.023 0.000 1.327 88 I CB -0.494 37.488 38.000 -0.031 0.000 1.034 88 I HN 0.152 nan 8.210 nan 0.000 0.405 89 D N 2.041 122.422 120.400 -0.033 0.000 2.308 89 D HA 0.440 5.080 4.640 -0.000 0.000 0.251 89 D C -0.170 176.126 176.300 -0.007 0.000 1.127 89 D CA 0.272 54.257 54.000 -0.025 0.000 0.876 89 D CB 2.239 43.004 40.800 -0.059 0.000 1.176 89 D HN 0.126 nan 8.370 nan 0.000 0.446 90 L N 3.071 124.305 121.223 0.018 0.000 2.399 90 L HA 0.093 4.433 4.340 -0.000 0.000 0.266 90 L C 0.226 177.129 176.870 0.055 0.000 1.516 90 L CA -0.102 54.757 54.840 0.031 0.000 0.715 90 L CB 0.351 42.422 42.059 0.020 0.000 0.933 90 L HN 0.139 nan 8.230 nan 0.000 0.524 91 N N -0.406 118.346 118.700 0.087 0.000 2.530 91 N HA 0.267 5.007 4.740 -0.000 0.000 0.216 91 N C 0.881 176.480 175.510 0.149 0.000 1.031 91 N CA -0.266 52.856 53.050 0.120 0.000 1.063 91 N CB 0.136 38.714 38.487 0.151 0.000 1.346 91 N HN 0.077 nan 8.380 nan 0.000 0.515 92 R N -0.350 120.270 120.500 0.200 0.000 1.384 92 R HA -0.197 4.143 4.340 -0.000 0.000 0.053 92 R C -0.448 176.049 176.300 0.328 0.000 0.951 92 R CA 2.123 58.364 56.100 0.234 0.000 1.970 92 R CB -2.071 28.313 30.300 0.141 0.000 0.294 92 R HN 0.476 nan 8.270 nan 0.000 0.723 93 K N 2.191 122.732 120.400 0.235 0.000 2.276 93 K HA 0.569 4.889 4.320 -0.000 0.000 0.285 93 K C 1.022 177.929 176.600 0.512 0.000 1.062 93 K CA 0.155 56.616 56.287 0.290 0.000 0.918 93 K CB 1.572 34.070 32.500 -0.002 0.000 1.055 93 K HN 0.110 nan 8.250 nan 0.000 0.477 94 V N 0.383 120.838 119.914 0.902 0.000 0.392 94 V HA -0.356 3.764 4.120 -0.000 0.000 0.092 94 V C 1.424 177.578 176.094 0.100 0.000 2.721 94 V CA 1.266 63.731 62.300 0.275 0.000 3.803 94 V CB -1.927 30.018 31.823 0.202 0.000 1.060 94 V HN 0.715 nan 8.190 nan 0.000 1.116 95 L N 1.931 123.297 121.223 0.238 0.000 2.082 95 L HA -0.252 4.088 4.340 -0.000 0.000 0.223 95 L C 2.414 179.351 176.870 0.111 0.000 1.086 95 L CA 3.821 58.797 54.840 0.228 0.000 0.793 95 L CB -0.951 41.301 42.059 0.322 0.000 0.896 95 L HN 0.657 nan 8.230 nan 0.000 0.441 96 A N -1.052 121.761 122.820 -0.013 0.000 1.883 96 A HA -0.284 4.036 4.320 -0.000 0.000 0.217 96 A C 2.216 179.594 177.584 -0.343 0.000 1.186 96 A CA 1.879 53.777 52.037 -0.232 0.000 0.624 96 A CB -1.069 17.693 19.000 -0.398 0.000 0.822 96 A HN 0.687 nan 8.150 nan 0.000 0.444 97 D N 0.261 120.419 120.400 -0.402 0.000 2.104 97 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 97 D C 1.814 178.010 176.300 -0.172 0.000 0.994 97 D CA 1.623 55.437 54.000 -0.310 0.000 0.830 97 D CB -0.209 40.430 40.800 -0.269 0.000 0.959 97 D HN 0.514 nan 8.370 nan 0.000 0.452 98 I N 0.858 121.383 120.570 -0.075 0.000 2.530 98 I HA -0.240 3.929 4.170 -0.000 0.000 0.257 98 I C 2.497 178.603 176.117 -0.018 0.000 1.179 98 I CA 0.863 62.176 61.300 0.022 0.000 1.440 98 I CB -0.215 37.870 38.000 0.142 0.000 1.087 98 I HN -0.002 nan 8.210 nan 0.000 0.440 99 A N 0.534 123.218 122.820 -0.226 0.000 1.935 99 A HA 0.149 4.469 4.320 -0.000 0.000 0.214 99 A C 2.524 179.845 177.584 -0.438 0.000 1.178 99 A CA 1.168 52.805 52.037 -0.667 0.000 0.640 99 A CB -0.448 17.939 19.000 -1.023 0.000 0.825 99 A HN 0.374 nan 8.150 nan 0.000 0.447 100 A N -0.151 122.485 122.820 -0.307 0.000 1.930 100 A HA 0.003 4.323 4.320 -0.000 0.000 0.215 100 A C 2.225 179.722 177.584 -0.145 0.000 1.176 100 A CA 1.337 53.237 52.037 -0.227 0.000 0.632 100 A CB -0.173 18.691 19.000 -0.226 0.000 0.819 100 A HN 0.534 nan 8.150 nan 0.000 0.445 101 R N -1.192 119.241 120.500 -0.111 0.000 2.194 101 R HA 0.173 4.513 4.340 -0.000 0.000 0.194 101 R C -0.206 176.080 176.300 -0.023 0.000 0.985 101 R CA 0.282 56.345 56.100 -0.061 0.000 1.104 101 R CB 0.093 30.361 30.300 -0.054 0.000 1.092 101 R HN 0.196 nan 8.270 nan 0.000 0.555 102 E N 1.726 121.926 120.200 -0.001 0.000 2.026 102 E HA 0.152 4.501 4.350 -0.000 0.000 0.253 102 E C -2.080 174.578 176.600 0.097 0.000 1.056 102 E CA -2.124 54.302 56.400 0.044 0.000 0.927 102 E CB 1.216 30.949 29.700 0.055 0.000 1.172 102 E HN 0.017 nan 8.360 nan 0.000 0.445 103 P HA -0.210 nan 4.420 nan 0.000 0.216 103 P C 0.691 178.106 177.300 0.193 0.000 1.153 103 P CA 1.160 64.356 63.100 0.160 0.000 0.858 103 P CB 0.425 32.191 31.700 0.110 0.000 0.789 104 E N -0.129 120.141 120.200 0.117 0.000 2.026 104 E HA -0.243 4.107 4.350 -0.000 0.000 0.206 104 E C 2.118 178.778 176.600 0.100 0.000 1.028 104 E CA 1.592 58.043 56.400 0.085 0.000 0.845 104 E CB -0.945 28.788 29.700 0.055 0.000 0.772 104 E HN 0.108 nan 8.360 nan 0.000 0.462 105 A N 1.264 124.151 122.820 0.110 0.000 1.849 105 A HA -0.279 4.041 4.320 -0.000 0.000 0.216 105 A C 2.072 179.755 177.584 0.164 0.000 1.225 105 A CA 1.896 54.002 52.037 0.115 0.000 0.653 105 A CB -1.331 17.742 19.000 0.123 0.000 0.844 105 A HN 0.374 nan 8.150 nan 0.000 0.453 106 F N 0.990 121.005 119.950 0.108 0.000 2.101 106 F HA -0.362 4.165 4.527 -0.000 0.000 0.298 106 F C 2.206 178.142 175.800 0.227 0.000 1.076 106 F CA 2.682 60.790 58.000 0.180 0.000 1.248 106 F CB -0.398 38.695 39.000 0.155 0.000 0.999 106 F HN 0.361 nan 8.300 nan 0.000 0.488 107 K N 0.108 120.609 120.400 0.169 0.000 1.987 107 K HA -0.207 4.113 4.320 -0.000 0.000 0.216 107 K C 2.293 178.824 176.600 -0.114 0.000 1.051 107 K CA 1.819 58.078 56.287 -0.047 0.000 0.942 107 K CB -0.883 31.573 32.500 -0.072 0.000 0.722 107 K HN 0.274 nan 8.250 nan 0.000 0.444 108 A N 0.820 123.606 122.820 -0.057 0.000 1.881 108 A HA -0.253 4.067 4.320 -0.000 0.000 0.219 108 A C 2.258 179.778 177.584 -0.108 0.000 1.215 108 A CA 2.358 54.354 52.037 -0.067 0.000 0.648 108 A CB -1.138 17.846 19.000 -0.027 0.000 0.832 108 A HN 0.382 nan 8.150 nan 0.000 0.455 109 L N -0.978 120.176 121.223 -0.114 0.000 2.046 109 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 109 L C 2.517 179.199 176.870 -0.313 0.000 1.077 109 L CA 1.248 55.976 54.840 -0.186 0.000 0.747 109 L CB -0.727 41.269 42.059 -0.105 0.000 0.896 109 L HN 0.282 nan 8.230 nan 0.000 0.432 110 V N 0.299 120.042 119.914 -0.285 0.000 2.223 110 V HA -0.421 3.699 4.120 -0.000 0.000 0.246 110 V C 2.233 178.217 176.094 -0.183 0.000 1.045 110 V CA 2.442 64.622 62.300 -0.200 0.000 1.004 110 V CB -0.510 31.285 31.823 -0.047 0.000 0.641 110 V HN 0.508 nan 8.190 nan 0.000 0.457 111 D N -0.569 119.748 120.400 -0.138 0.000 2.203 111 D HA -0.185 4.455 4.640 -0.000 0.000 0.199 111 D C 2.011 178.237 176.300 -0.123 0.000 0.997 111 D CA 1.423 55.355 54.000 -0.113 0.000 0.863 111 D CB -0.232 40.505 40.800 -0.105 0.000 0.928 111 D HN 0.448 nan 8.370 nan 0.000 0.458 112 A N -0.458 122.273 122.820 -0.147 0.000 1.948 112 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 112 A C 2.314 179.800 177.584 -0.162 0.000 1.177 112 A CA 2.177 54.130 52.037 -0.141 0.000 0.636 112 A CB -0.948 17.963 19.000 -0.147 0.000 0.815 112 A HN 0.286 nan 8.150 nan 0.000 0.449 113 S N -1.050 114.511 115.700 -0.231 0.000 2.335 113 S HA -0.159 4.311 4.470 -0.000 0.000 0.217 113 S C 2.183 176.694 174.600 -0.149 0.000 1.032 113 S CA 1.193 59.249 58.200 -0.240 0.000 0.985 113 S CB -0.396 62.565 63.200 -0.399 0.000 0.896 113 S HN 0.604 nan 8.310 nan 0.000 0.445 114 R N 1.156 121.583 120.500 -0.122 0.000 2.174 114 R HA -0.103 4.237 4.340 -0.000 0.000 0.253 114 R C -0.017 176.245 176.300 -0.063 0.000 1.165 114 R CA 1.624 57.682 56.100 -0.071 0.000 0.984 114 R CB -0.410 29.860 30.300 -0.050 0.000 0.873 114 R HN 0.388 nan 8.270 nan 0.000 0.456 115 N N -0.489 118.167 118.700 -0.073 0.000 2.994 115 N HA 0.155 4.895 4.740 -0.000 0.000 0.306 115 N C -0.627 174.845 175.510 -0.065 0.000 1.348 115 N CA 0.580 53.594 53.050 -0.060 0.000 1.109 115 N CB 1.643 40.096 38.487 -0.057 0.000 1.415 115 N HN 0.284 nan 8.380 nan 0.000 0.529 116 A N -0.608 122.172 122.820 -0.066 0.000 2.374 116 A HA 0.108 4.428 4.320 -0.000 0.000 0.212 116 A C 1.096 178.645 177.584 -0.059 0.000 1.747 116 A CA -0.286 51.712 52.037 -0.065 0.000 1.235 116 A CB 0.373 19.322 19.000 -0.086 0.000 0.997 116 A HN 0.289 nan 8.150 nan 0.000 0.456 117 R N -0.036 120.433 120.500 -0.052 0.000 1.895 117 R HA 0.412 4.752 4.340 -0.000 0.000 0.129 117 R C 0.237 176.520 176.300 -0.027 0.000 2.021 117 R CA 0.126 56.202 56.100 -0.040 0.000 1.709 117 R CB 0.054 30.329 30.300 -0.041 0.000 1.397 117 R HN 0.456 nan 8.270 nan 0.000 0.484 118 Q N 0.000 119.786 119.800 -0.023 0.000 2.315 118 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 118 Q CA 0.000 55.794 55.803 -0.016 0.000 1.022 118 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 118 Q HN 0.000 nan 8.270 nan 0.000 0.481