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 1gu9_1_J DATA FIRST_RESID 4 DATA SEQUENCE EKLKAALPEY AKDIKLNLSS ITRSSVLDQE QLWGTLLASA AATRNPQVLA DATA SEQUENCE DIGAEATDHL SAAARHAALG AAAIXGXNNV FYRGRGFLEG RYDDLRPGLR DATA SEQUENCE MNIIANPGIP KANFELWSFA VSAINGCSHC LVAHEHTLRT VGVDREAIFE DATA SEQUENCE ALKAAAIVSG VAQALATIEA LS 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.608 176.600 0.014 0.000 1.382 4 E CA 0.000 56.415 56.400 0.025 0.000 0.976 4 E CB 0.000 29.712 29.700 0.021 0.000 0.812 5 K N 1.319 121.726 120.400 0.012 0.000 2.063 5 K HA -0.083 4.237 4.320 -0.000 0.000 0.208 5 K C 2.144 178.745 176.600 0.002 0.000 1.048 5 K CA 1.433 57.723 56.287 0.005 0.000 0.928 5 K CB 0.014 32.517 32.500 0.005 0.000 0.713 5 K HN -0.050 nan 8.250 nan 0.000 0.442 6 L N 2.181 123.409 121.223 0.008 0.000 2.017 6 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 6 L C 1.842 178.708 176.870 -0.006 0.000 1.073 6 L CA 1.837 56.679 54.840 0.003 0.000 0.745 6 L CB -0.311 41.756 42.059 0.013 0.000 0.894 6 L HN 0.012 nan 8.230 nan 0.000 0.432 7 K N -0.425 119.974 120.400 -0.002 0.000 2.063 7 K HA -0.138 4.182 4.320 -0.000 0.000 0.208 7 K C 2.044 178.631 176.600 -0.022 0.000 1.048 7 K CA 1.447 57.727 56.287 -0.011 0.000 0.928 7 K CB -0.488 32.011 32.500 -0.003 0.000 0.713 7 K HN 0.481 nan 8.250 nan 0.000 0.442 8 A N 1.427 124.237 122.820 -0.017 0.000 1.969 8 A HA -0.015 4.305 4.320 -0.000 0.000 0.218 8 A C 2.355 179.918 177.584 -0.034 0.000 1.169 8 A CA 1.502 53.525 52.037 -0.023 0.000 0.635 8 A CB -0.546 18.445 19.000 -0.015 0.000 0.810 8 A HN 0.319 nan 8.150 nan 0.000 0.445 9 A N -0.102 122.701 122.820 -0.029 0.000 1.969 9 A HA 0.172 4.492 4.320 -0.000 0.000 0.218 9 A C 1.154 178.706 177.584 -0.054 0.000 1.169 9 A CA 0.342 52.359 52.037 -0.033 0.000 0.635 9 A CB -0.596 18.392 19.000 -0.020 0.000 0.810 9 A HN 0.474 nan 8.150 nan 0.000 0.445 10 L N 1.101 122.287 121.223 -0.062 0.000 2.499 10 L HA 0.106 4.446 4.340 -0.000 0.000 0.281 10 L C -1.636 175.133 176.870 -0.169 0.000 1.234 10 L CA -1.488 53.295 54.840 -0.096 0.000 0.839 10 L CB -0.229 41.782 42.059 -0.080 0.000 1.104 10 L HN 0.217 nan 8.230 nan 0.000 0.500 11 P HA 0.043 nan 4.420 nan 0.000 0.282 11 P C -0.244 176.771 177.300 -0.475 0.000 1.286 11 P CA -0.187 62.592 63.100 -0.534 0.000 0.777 11 P CB 0.687 31.660 31.700 -1.213 0.000 1.184 12 E N -0.719 119.191 120.200 -0.483 0.000 2.447 12 E HA -0.038 4.312 4.350 -0.000 0.000 0.195 12 E C 1.519 178.025 176.600 -0.157 0.000 1.028 12 E CA 0.891 57.152 56.400 -0.232 0.000 0.876 12 E CB -0.576 29.058 29.700 -0.111 0.000 0.885 12 E HN 0.592 nan 8.360 nan 0.000 0.500 13 Y N -1.070 119.229 120.300 -0.003 0.000 2.490 13 Y HA 0.558 5.108 4.550 -0.000 0.000 0.281 13 Y C 1.303 177.200 175.900 -0.004 0.000 1.174 13 Y CA -0.024 58.074 58.100 -0.003 0.000 1.295 13 Y CB -0.146 38.312 38.460 -0.003 0.000 1.062 13 Y HN -0.070 nan 8.280 nan 0.000 0.522 14 A N 0.340 123.131 122.820 -0.049 0.000 2.701 14 A HA 0.307 4.627 4.320 -0.000 0.000 0.297 14 A C 1.485 179.051 177.584 -0.030 0.000 1.197 14 A CA -0.539 51.501 52.037 0.004 0.000 0.963 14 A CB -0.219 18.767 19.000 -0.023 0.000 1.175 14 A HN 0.308 nan 8.150 nan 0.000 0.531 15 K N 0.358 120.743 120.400 -0.026 0.000 2.103 15 K HA -0.163 4.157 4.320 -0.000 0.000 0.207 15 K C 0.920 177.513 176.600 -0.011 0.000 1.048 15 K CA 1.684 57.957 56.287 -0.025 0.000 0.930 15 K CB -0.026 32.464 32.500 -0.016 0.000 0.716 15 K HN 0.518 nan 8.250 nan 0.000 0.444 16 D N 0.900 121.300 120.400 0.001 0.000 2.104 16 D HA -0.175 4.465 4.640 -0.000 0.000 0.194 16 D C 1.929 178.226 176.300 -0.006 0.000 0.994 16 D CA 1.237 55.238 54.000 0.002 0.000 0.830 16 D CB -0.159 40.647 40.800 0.010 0.000 0.959 16 D HN 0.226 nan 8.370 nan 0.000 0.452 17 I N 0.874 121.440 120.570 -0.005 0.000 2.286 17 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 17 I C 2.518 178.622 176.117 -0.022 0.000 1.115 17 I CA 0.937 62.229 61.300 -0.013 0.000 1.392 17 I CB -0.146 37.850 38.000 -0.006 0.000 1.065 17 I HN -0.071 nan 8.210 nan 0.000 0.418 18 K N 1.131 121.517 120.400 -0.024 0.000 2.026 18 K HA -0.190 4.130 4.320 -0.000 0.000 0.208 18 K C 2.222 178.810 176.600 -0.020 0.000 1.048 18 K CA 1.250 57.522 56.287 -0.026 0.000 0.929 18 K CB -0.118 32.363 32.500 -0.032 0.000 0.713 18 K HN 0.171 nan 8.250 nan 0.000 0.439 19 L N 1.535 122.749 121.223 -0.016 0.000 2.056 19 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 19 L C 1.332 178.192 176.870 -0.016 0.000 1.078 19 L CA 1.967 56.800 54.840 -0.012 0.000 0.749 19 L CB -1.131 40.924 42.059 -0.007 0.000 0.901 19 L HN 0.345 nan 8.230 nan 0.000 0.433 20 N N -0.259 118.429 118.700 -0.021 0.000 2.069 20 N HA -0.256 4.484 4.740 -0.000 0.000 0.191 20 N C 1.759 177.243 175.510 -0.043 0.000 1.031 20 N CA 1.312 54.344 53.050 -0.030 0.000 0.852 20 N CB -0.165 38.302 38.487 -0.033 0.000 1.018 20 N HN 0.181 nan 8.380 nan 0.000 0.423 21 L N 0.990 122.188 121.223 -0.043 0.000 2.079 21 L HA -0.116 4.224 4.340 -0.000 0.000 0.210 21 L C 1.942 178.785 176.870 -0.045 0.000 1.081 21 L CA 1.599 56.407 54.840 -0.054 0.000 0.752 21 L CB -0.675 41.360 42.059 -0.040 0.000 0.896 21 L HN 0.045 nan 8.230 nan 0.000 0.433 22 S N -0.511 115.175 115.700 -0.024 0.000 2.343 22 S HA -0.197 4.272 4.470 -0.000 0.000 0.219 22 S C 2.057 176.649 174.600 -0.013 0.000 1.033 22 S CA 1.640 59.835 58.200 -0.008 0.000 1.014 22 S CB -0.685 62.515 63.200 -0.000 0.000 0.915 22 S HN 0.775 nan 8.310 nan 0.000 0.435 23 S N 1.602 117.292 115.700 -0.017 0.000 2.383 23 S HA -0.095 4.375 4.470 -0.000 0.000 0.229 23 S C 1.829 176.408 174.600 -0.036 0.000 1.030 23 S CA 1.123 59.313 58.200 -0.016 0.000 1.002 23 S CB -0.619 62.574 63.200 -0.012 0.000 0.829 23 S HN 0.321 nan 8.310 nan 0.000 0.467 24 I N 2.052 122.583 120.570 -0.064 0.000 2.394 24 I HA -0.061 4.109 4.170 -0.000 0.000 0.251 24 I C 2.561 178.587 176.117 -0.151 0.000 1.136 24 I CA 1.584 62.822 61.300 -0.104 0.000 1.425 24 I CB -0.644 37.278 38.000 -0.130 0.000 1.079 24 I HN 0.441 nan 8.210 nan 0.000 0.425 25 T N 0.356 114.825 114.554 -0.142 0.000 3.085 25 T HA -0.016 4.334 4.350 -0.000 0.000 0.263 25 T C 1.319 176.001 174.700 -0.030 0.000 1.127 25 T CA 0.628 62.627 62.100 -0.168 0.000 1.103 25 T CB -0.256 68.569 68.868 -0.072 0.000 0.921 25 T HN 0.381 nan 8.240 nan 0.000 0.510 26 R N 1.239 121.733 120.500 -0.009 0.000 2.700 26 R HA 0.322 4.662 4.340 -0.000 0.000 0.377 26 R C 0.254 176.566 176.300 0.020 0.000 1.130 26 R CA -0.210 55.912 56.100 0.036 0.000 1.055 26 R CB 0.526 30.851 30.300 0.042 0.000 1.387 26 R HN 0.149 nan 8.270 nan 0.000 0.580 27 S N 0.964 116.660 115.700 -0.008 0.000 2.562 27 S HA 0.037 4.507 4.470 -0.000 0.000 0.281 27 S C 1.292 175.905 174.600 0.022 0.000 1.333 27 S CA -0.234 57.963 58.200 -0.005 0.000 1.052 27 S CB 0.966 64.145 63.200 -0.036 0.000 0.884 27 S HN 0.434 nan 8.310 nan 0.000 0.506 28 S N 3.177 118.893 115.700 0.026 0.000 2.512 28 S HA 0.082 4.552 4.470 -0.000 0.000 0.216 28 S C 1.394 176.013 174.600 0.033 0.000 1.006 28 S CA 0.214 58.434 58.200 0.035 0.000 0.915 28 S CB -0.087 63.132 63.200 0.033 0.000 0.824 28 S HN 0.533 nan 8.310 nan 0.000 0.497 29 V N 1.774 121.706 119.914 0.028 0.000 2.453 29 V HA 0.193 4.313 4.120 -0.000 0.000 0.247 29 V C 0.979 177.090 176.094 0.028 0.000 1.048 29 V CA 1.004 63.321 62.300 0.030 0.000 1.049 29 V CB -0.669 31.177 31.823 0.038 0.000 0.672 29 V HN 0.466 nan 8.190 nan 0.000 0.457 30 L N 1.424 122.663 121.223 0.026 0.000 2.317 30 L HA 0.438 4.778 4.340 -0.000 0.000 0.281 30 L C -0.276 176.629 176.870 0.058 0.000 1.024 30 L CA -0.872 53.989 54.840 0.034 0.000 0.810 30 L CB 1.515 43.587 42.059 0.022 0.000 1.240 30 L HN 0.305 nan 8.230 nan 0.000 0.427 31 D N 1.112 121.559 120.400 0.078 0.000 2.377 31 D HA 0.024 4.664 4.640 -0.000 0.000 0.245 31 D C 0.730 177.129 176.300 0.166 0.000 1.196 31 D CA -0.509 53.557 54.000 0.109 0.000 0.962 31 D CB 0.715 41.574 40.800 0.098 0.000 1.127 31 D HN 0.302 nan 8.370 nan 0.000 0.471 32 Q N 0.022 119.954 119.800 0.221 0.000 2.173 32 Q HA -0.248 4.092 4.340 -0.000 0.000 0.208 32 Q C 1.703 177.937 176.000 0.390 0.000 0.989 32 Q CA 1.777 57.795 55.803 0.358 0.000 0.872 32 Q CB -0.361 28.592 28.738 0.357 0.000 0.909 32 Q HN 0.838 nan 8.270 nan 0.000 0.420 33 E N 0.339 120.725 120.200 0.310 0.000 2.028 33 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 33 E C 2.023 178.912 176.600 0.482 0.000 0.984 33 E CA 0.615 57.242 56.400 0.378 0.000 0.800 33 E CB 0.141 30.036 29.700 0.324 0.000 0.758 33 E HN 0.372 nan 8.360 nan 0.000 0.448 34 Q N 0.211 120.222 119.800 0.352 0.000 2.045 34 Q HA -0.229 4.111 4.340 -0.000 0.000 0.206 34 Q C 2.371 178.573 176.000 0.337 0.000 0.991 34 Q CA 1.740 57.753 55.803 0.351 0.000 0.851 34 Q CB -0.242 28.584 28.738 0.147 0.000 0.911 34 Q HN 0.276 nan 8.270 nan 0.000 0.418 35 L N -0.603 120.707 121.223 0.145 0.000 1.994 35 L HA -0.151 4.189 4.340 -0.000 0.000 0.208 35 L C 1.663 178.361 176.870 -0.287 0.000 1.071 35 L CA 1.872 56.655 54.840 -0.095 0.000 0.745 35 L CB -0.601 41.335 42.059 -0.205 0.000 0.892 35 L HN 0.283 nan 8.230 nan 0.000 0.431 36 W N -0.484 120.802 121.300 -0.023 0.000 2.518 36 W HA 0.132 4.792 4.660 -0.000 0.000 0.273 36 W C 2.421 178.786 176.519 -0.257 0.000 1.247 36 W CA 0.929 58.194 57.345 -0.135 0.000 1.288 36 W CB -0.730 28.646 29.460 -0.140 0.000 1.107 36 W HN 0.271 nan 8.180 nan 0.000 0.586 37 G N -0.565 108.122 108.800 -0.188 0.000 2.408 37 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.217 37 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.217 37 G C 1.442 175.642 174.900 -1.167 0.000 1.150 37 G CA 1.594 46.019 45.100 -1.126 0.000 0.776 37 G HN 0.146 nan 8.290 nan 0.000 0.542 38 T N 1.390 115.680 114.554 -0.440 0.000 2.701 38 T HA -0.004 4.346 4.350 -0.000 0.000 0.263 38 T C 2.430 177.008 174.700 -0.203 0.000 1.040 38 T CA 0.766 62.790 62.100 -0.127 0.000 1.147 38 T CB -0.235 68.679 68.868 0.078 0.000 0.865 38 T HN 0.122 nan 8.240 nan 0.000 0.426 39 L N 0.410 121.479 121.223 -0.256 0.000 2.042 39 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 39 L C 2.467 179.237 176.870 -0.166 0.000 1.076 39 L CA 0.905 55.594 54.840 -0.252 0.000 0.749 39 L CB -0.530 41.262 42.059 -0.445 0.000 0.893 39 L HN 0.230 nan 8.230 nan 0.000 0.432 40 L N 0.007 121.128 121.223 -0.170 0.000 2.044 40 L HA -0.078 4.262 4.340 -0.000 0.000 0.205 40 L C 2.634 179.402 176.870 -0.169 0.000 1.075 40 L CA 1.975 56.733 54.840 -0.136 0.000 0.747 40 L CB -0.702 41.265 42.059 -0.154 0.000 0.903 40 L HN 0.114 nan 8.230 nan 0.000 0.435 41 A N -1.400 121.266 122.820 -0.256 0.000 1.902 41 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 41 A C 2.387 179.902 177.584 -0.115 0.000 1.181 41 A CA 2.006 53.931 52.037 -0.187 0.000 0.623 41 A CB -0.978 17.902 19.000 -0.199 0.000 0.818 41 A HN 0.526 nan 8.150 nan 0.000 0.443 42 S N -0.197 115.434 115.700 -0.114 0.000 2.356 42 S HA -0.060 4.410 4.470 -0.000 0.000 0.223 42 S C 2.358 176.914 174.600 -0.073 0.000 1.032 42 S CA 1.259 59.407 58.200 -0.085 0.000 1.005 42 S CB -0.535 62.611 63.200 -0.090 0.000 0.867 42 S HN 0.813 nan 8.310 nan 0.000 0.449 43 A N 1.592 124.367 122.820 -0.075 0.000 1.908 43 A HA 0.008 4.328 4.320 -0.000 0.000 0.218 43 A C 2.353 179.909 177.584 -0.046 0.000 1.181 43 A CA 1.895 53.900 52.037 -0.053 0.000 0.627 43 A CB -1.137 17.838 19.000 -0.041 0.000 0.818 43 A HN 0.535 nan 8.150 nan 0.000 0.445 44 A N -0.374 122.413 122.820 -0.055 0.000 1.933 44 A HA 0.207 4.527 4.320 -0.000 0.000 0.218 44 A C 2.405 179.966 177.584 -0.038 0.000 1.175 44 A CA 1.868 53.878 52.037 -0.045 0.000 0.628 44 A CB -0.858 18.110 19.000 -0.053 0.000 0.814 44 A HN 1.110 nan 8.150 nan 0.000 0.444 45 A N -0.289 122.505 122.820 -0.043 0.000 2.121 45 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 45 A C 2.226 179.792 177.584 -0.030 0.000 1.154 45 A CA 2.008 54.023 52.037 -0.035 0.000 0.679 45 A CB -1.082 17.893 19.000 -0.042 0.000 0.795 45 A HN 0.750 nan 8.150 nan 0.000 0.458 46 T N -5.151 109.384 114.554 -0.032 0.000 3.085 46 T HA 0.062 4.412 4.350 -0.000 0.000 0.263 46 T C 1.095 175.784 174.700 -0.019 0.000 1.127 46 T CA 0.788 62.873 62.100 -0.025 0.000 1.103 46 T CB -0.090 68.762 68.868 -0.026 0.000 0.921 46 T HN 0.335 nan 8.240 nan 0.000 0.510 47 R N 0.153 120.642 120.500 -0.019 0.000 3.977 47 R HA -0.155 4.184 4.340 -0.000 0.000 0.428 47 R C -0.171 176.122 176.300 -0.012 0.000 1.079 47 R CA 0.961 57.052 56.100 -0.014 0.000 1.269 47 R CB -2.955 27.338 30.300 -0.011 0.000 1.856 47 R HN 0.754 nan 8.270 nan 0.000 0.551 48 N N 1.234 119.926 118.700 -0.012 0.000 2.401 48 N HA 0.159 4.899 4.740 -0.000 0.000 0.255 48 N C -1.057 174.447 175.510 -0.010 0.000 1.110 48 N CA -1.339 51.706 53.050 -0.009 0.000 0.949 48 N CB 0.974 39.456 38.487 -0.008 0.000 1.110 48 N HN -0.085 nan 8.380 nan 0.000 0.490 49 P HA -0.200 nan 4.420 nan 0.000 0.217 49 P C 0.967 178.263 177.300 -0.006 0.000 1.150 49 P CA 1.076 64.171 63.100 -0.008 0.000 0.832 49 P CB 0.370 32.066 31.700 -0.007 0.000 0.787 50 Q N 0.479 120.277 119.800 -0.004 0.000 2.124 50 Q HA -0.078 4.262 4.340 -0.000 0.000 0.202 50 Q C 2.073 178.072 176.000 -0.001 0.000 0.977 50 Q CA 1.413 57.215 55.803 -0.002 0.000 0.850 50 Q CB -1.229 27.509 28.738 -0.001 0.000 0.901 50 Q HN 0.035 nan 8.270 nan 0.000 0.429 51 V N 0.247 120.159 119.914 -0.003 0.000 2.453 51 V HA -0.180 3.940 4.120 -0.000 0.000 0.247 51 V C 2.247 178.341 176.094 -0.001 0.000 1.048 51 V CA 1.400 63.698 62.300 -0.003 0.000 1.049 51 V CB -0.556 31.261 31.823 -0.010 0.000 0.672 51 V HN 0.413 nan 8.190 nan 0.000 0.457 52 L N 0.033 121.251 121.223 -0.007 0.000 2.046 52 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 52 L C 2.643 179.512 176.870 -0.001 0.000 1.077 52 L CA 1.820 56.654 54.840 -0.010 0.000 0.747 52 L CB -0.565 41.483 42.059 -0.018 0.000 0.896 52 L HN 0.383 nan 8.230 nan 0.000 0.432 53 A N 0.150 122.969 122.820 -0.001 0.000 1.851 53 A HA -0.294 4.026 4.320 -0.000 0.000 0.216 53 A C 1.759 179.348 177.584 0.008 0.000 1.195 53 A CA 2.281 54.319 52.037 0.001 0.000 0.622 53 A CB -0.828 18.171 19.000 -0.001 0.000 0.831 53 A HN 0.478 nan 8.150 nan 0.000 0.444 54 D N -0.302 120.107 120.400 0.014 0.000 2.097 54 D HA -0.124 4.516 4.640 -0.000 0.000 0.195 54 D C 1.667 177.998 176.300 0.051 0.000 0.989 54 D CA 1.353 55.369 54.000 0.026 0.000 0.827 54 D CB -0.351 40.464 40.800 0.026 0.000 0.966 54 D HN 0.376 nan 8.370 nan 0.000 0.456 55 I N 0.605 121.214 120.570 0.065 0.000 2.252 55 I HA -0.048 4.122 4.170 -0.000 0.000 0.245 55 I C 2.499 178.685 176.117 0.114 0.000 1.102 55 I CA 1.188 62.568 61.300 0.133 0.000 1.385 55 I CB -0.897 37.158 38.000 0.092 0.000 1.064 55 I HN 0.042 nan 8.210 nan 0.000 0.414 56 G N -0.177 108.651 108.800 0.047 0.000 2.443 56 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.219 56 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.219 56 G C 1.797 176.698 174.900 0.002 0.000 1.131 56 G CA 0.798 45.911 45.100 0.020 0.000 0.775 56 G HN 0.492 nan 8.290 nan 0.000 0.547 57 A N 1.078 123.898 122.820 0.000 0.000 1.832 57 A HA 0.026 4.346 4.320 -0.000 0.000 0.214 57 A C 2.158 179.711 177.584 -0.052 0.000 1.200 57 A CA 2.060 54.086 52.037 -0.018 0.000 0.610 57 A CB -0.520 18.474 19.000 -0.010 0.000 0.842 57 A HN 0.351 nan 8.150 nan 0.000 0.444 58 E N 0.282 120.443 120.200 -0.066 0.000 2.153 58 E HA -0.067 4.283 4.350 -0.000 0.000 0.194 58 E C 1.889 178.261 176.600 -0.381 0.000 0.988 58 E CA 1.485 57.776 56.400 -0.183 0.000 0.811 58 E CB -0.423 29.180 29.700 -0.160 0.000 0.746 58 E HN 0.469 nan 8.360 nan 0.000 0.466 59 A N -0.025 122.629 122.820 -0.276 0.000 1.908 59 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 59 A C 2.455 179.967 177.584 -0.120 0.000 1.181 59 A CA 2.525 54.418 52.037 -0.240 0.000 0.627 59 A CB -1.511 17.538 19.000 0.082 0.000 0.818 59 A HN 0.522 nan 8.150 nan 0.000 0.445 60 T N -1.627 112.886 114.554 -0.069 0.000 2.778 60 T HA -0.169 4.180 4.350 -0.000 0.000 0.269 60 T C 0.872 175.528 174.700 -0.073 0.000 1.050 60 T CA 1.521 63.596 62.100 -0.041 0.000 1.137 60 T CB -0.582 68.268 68.868 -0.031 0.000 0.860 60 T HN 0.461 nan 8.240 nan 0.000 0.468 61 D N 1.033 121.363 120.400 -0.118 0.000 2.332 61 D HA 0.070 4.710 4.640 -0.000 0.000 0.244 61 D C 0.448 176.434 176.300 -0.523 0.000 1.136 61 D CA 0.517 54.361 54.000 -0.259 0.000 0.884 61 D CB -0.007 40.613 40.800 -0.301 0.000 0.906 61 D HN 0.697 nan 8.370 nan 0.000 0.520 62 H N -1.804 117.102 119.070 -0.274 0.000 3.943 62 H HA 0.300 4.856 4.556 -0.000 0.000 0.265 62 H C 0.048 175.346 175.328 -0.051 0.000 1.133 62 H CA -0.202 55.717 56.048 -0.216 0.000 1.188 62 H CB 1.028 30.493 29.762 -0.495 0.000 1.486 62 H HN -0.066 nan 8.280 nan 0.000 0.795 63 L N 1.650 122.917 121.223 0.074 0.000 2.346 63 L HA 0.491 4.831 4.340 -0.000 0.000 0.274 63 L C 0.146 177.053 176.870 0.062 0.000 1.007 63 L CA -1.028 53.870 54.840 0.096 0.000 0.818 63 L CB 1.975 44.085 42.059 0.084 0.000 1.284 63 L HN 0.184 nan 8.230 nan 0.000 0.424 64 S N 1.264 117.012 115.700 0.081 0.000 2.617 64 S HA 0.381 4.851 4.470 -0.000 0.000 0.269 64 S C 1.091 175.719 174.600 0.046 0.000 1.292 64 S CA -0.059 58.172 58.200 0.051 0.000 1.010 64 S CB 1.712 64.948 63.200 0.060 0.000 0.944 64 S HN 0.731 nan 8.310 nan 0.000 0.536 65 A N 2.414 125.233 122.820 -0.001 0.000 1.892 65 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 65 A C 2.433 179.954 177.584 -0.104 0.000 1.188 65 A CA 2.246 54.247 52.037 -0.059 0.000 0.631 65 A CB -1.781 17.132 19.000 -0.145 0.000 0.822 65 A HN 1.469 nan 8.150 nan 0.000 0.447 66 A N -0.552 122.225 122.820 -0.072 0.000 1.933 66 A HA 0.168 4.488 4.320 -0.000 0.000 0.218 66 A C 2.483 180.159 177.584 0.154 0.000 1.175 66 A CA 2.160 54.194 52.037 -0.005 0.000 0.628 66 A CB -0.917 18.095 19.000 0.019 0.000 0.814 66 A HN 1.090 nan 8.150 nan 0.000 0.444 67 A N -0.682 122.246 122.820 0.180 0.000 1.872 67 A HA -0.099 4.221 4.320 -0.000 0.000 0.214 67 A C 2.256 179.951 177.584 0.185 0.000 1.187 67 A CA 1.377 53.587 52.037 0.289 0.000 0.614 67 A CB -0.517 18.661 19.000 0.296 0.000 0.826 67 A HN 0.457 nan 8.150 nan 0.000 0.442 68 R N -1.191 119.393 120.500 0.140 0.000 2.103 68 R HA -0.219 4.121 4.340 -0.000 0.000 0.242 68 R C 1.997 178.392 176.300 0.159 0.000 1.142 68 R CA 2.049 58.212 56.100 0.104 0.000 0.960 68 R CB -0.384 30.012 30.300 0.160 0.000 0.858 68 R HN 0.681 nan 8.270 nan 0.000 0.439 69 H N -0.835 118.268 119.070 0.054 0.000 2.428 69 H HA 0.061 4.617 4.556 -0.000 0.000 0.296 69 H C 1.729 177.141 175.328 0.139 0.000 1.062 69 H CA 1.379 57.473 56.048 0.077 0.000 1.350 69 H CB -0.078 29.730 29.762 0.077 0.000 1.403 69 H HN 0.323 nan 8.280 nan 0.000 0.533 70 A N 0.317 123.350 122.820 0.354 0.000 2.016 70 A HA 0.117 4.436 4.320 -0.000 0.000 0.217 70 A C 2.444 180.318 177.584 0.483 0.000 1.162 70 A CA 1.108 53.442 52.037 0.494 0.000 0.662 70 A CB -0.625 18.753 19.000 0.630 0.000 0.812 70 A HN 0.424 nan 8.150 nan 0.000 0.450 71 A N 0.040 122.965 122.820 0.174 0.000 1.872 71 A HA 0.045 4.365 4.320 -0.000 0.000 0.214 71 A C 2.085 179.626 177.584 -0.071 0.000 1.187 71 A CA 1.338 53.277 52.037 -0.163 0.000 0.614 71 A CB -0.549 18.000 19.000 -0.753 0.000 0.826 71 A HN 0.442 nan 8.150 nan 0.000 0.442 72 L N -0.693 120.506 121.223 -0.041 0.000 2.141 72 L HA -0.048 4.292 4.340 -0.000 0.000 0.209 72 L C 2.712 179.599 176.870 0.027 0.000 1.094 72 L CA 0.929 55.747 54.840 -0.037 0.000 0.763 72 L CB -0.659 41.356 42.059 -0.072 0.000 0.908 72 L HN 0.470 nan 8.230 nan 0.000 0.437 73 G N -0.454 108.412 108.800 0.111 0.000 2.448 73 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.218 73 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.218 73 G C 1.759 176.799 174.900 0.232 0.000 1.135 73 G CA 0.714 45.920 45.100 0.177 0.000 0.784 73 G HN 0.434 nan 8.290 nan 0.000 0.543 74 A N 1.216 124.147 122.820 0.184 0.000 1.897 74 A HA 0.372 4.692 4.320 -0.000 0.000 0.215 74 A C 2.799 180.374 177.584 -0.015 0.000 1.181 74 A CA 1.924 53.937 52.037 -0.039 0.000 0.620 74 A CB -0.730 18.018 19.000 -0.420 0.000 0.821 74 A HN 0.648 nan 8.150 nan 0.000 0.443 75 A N 0.102 122.914 122.820 -0.014 0.000 1.883 75 A HA 0.105 4.425 4.320 -0.000 0.000 0.217 75 A C 2.518 180.112 177.584 0.016 0.000 1.186 75 A CA 2.286 54.314 52.037 -0.016 0.000 0.624 75 A CB -1.088 17.892 19.000 -0.034 0.000 0.822 75 A HN 1.046 nan 8.150 nan 0.000 0.444 76 A N -0.080 122.762 122.820 0.037 0.000 1.858 76 A HA 0.078 4.398 4.320 -0.000 0.000 0.216 76 A C 1.311 178.936 177.584 0.069 0.000 1.190 76 A CA 1.209 53.274 52.037 0.046 0.000 0.617 76 A CB -0.563 18.465 19.000 0.047 0.000 0.827 76 A HN 0.440 nan 8.150 nan 0.000 0.443 82 N N 0.703 119.520 118.700 0.196 0.000 2.289 82 N HA -0.060 4.680 4.740 -0.000 0.000 0.184 82 N C 1.276 176.812 175.510 0.044 0.000 1.016 82 N CA 1.189 54.314 53.050 0.125 0.000 0.872 82 N CB 0.450 38.981 38.487 0.074 0.000 0.973 82 N HN -0.022 nan 8.380 nan 0.000 0.433 83 V N 0.255 120.193 119.914 0.040 0.000 2.379 83 V HA -0.119 4.001 4.120 -0.000 0.000 0.243 83 V C 1.681 177.736 176.094 -0.065 0.000 1.035 83 V CA 1.015 63.306 62.300 -0.014 0.000 1.035 83 V CB -0.508 31.323 31.823 0.013 0.000 0.673 83 V HN 0.220 nan 8.190 nan 0.000 0.457 84 F N 0.744 120.583 119.950 -0.185 0.000 2.026 84 F HA -0.234 4.293 4.527 -0.000 0.000 0.296 84 F C 2.309 177.887 175.800 -0.370 0.000 1.133 84 F CA 1.900 59.712 58.000 -0.313 0.000 1.188 84 F CB -0.690 38.038 39.000 -0.454 0.000 0.968 84 F HN 0.188 nan 8.300 nan 0.000 0.476 85 Y N 0.327 120.409 120.300 -0.363 0.000 2.224 85 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 85 Y C 2.778 178.346 175.900 -0.554 0.000 1.146 85 Y CA 1.846 59.583 58.100 -0.606 0.000 1.182 85 Y CB -0.953 37.153 38.460 -0.591 0.000 0.983 85 Y HN 0.083 nan 8.280 nan 0.000 0.524 86 R N 0.193 120.511 120.500 -0.303 0.000 2.073 86 R HA -0.121 4.219 4.340 -0.000 0.000 0.234 86 R C 2.517 178.315 176.300 -0.836 0.000 1.134 86 R CA 1.512 57.288 56.100 -0.539 0.000 0.952 86 R CB -0.828 29.177 30.300 -0.492 0.000 0.850 86 R HN 0.413 nan 8.270 nan 0.000 0.433 87 G N 0.393 108.842 108.800 -0.585 0.000 2.418 87 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.217 87 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.217 87 G C 1.536 176.233 174.900 -0.339 0.000 1.158 87 G CA 0.615 45.470 45.100 -0.408 0.000 0.771 87 G HN 0.308 nan 8.290 nan 0.000 0.545 88 R N 0.036 120.251 120.500 -0.475 0.000 2.091 88 R HA -0.062 4.278 4.340 -0.000 0.000 0.238 88 R C 2.827 179.020 176.300 -0.179 0.000 1.136 88 R CA 1.468 57.345 56.100 -0.373 0.000 0.959 88 R CB -0.615 29.345 30.300 -0.567 0.000 0.856 88 R HN 0.347 nan 8.270 nan 0.000 0.437 89 G N -0.188 108.481 108.800 -0.219 0.000 2.422 89 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 89 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 89 G C 1.029 175.984 174.900 0.091 0.000 1.146 89 G CA 0.369 45.425 45.100 -0.073 0.000 0.769 89 G HN 0.226 nan 8.290 nan 0.000 0.547 90 F N 0.640 120.561 119.950 -0.048 0.000 2.293 90 F HA 0.166 4.693 4.527 -0.000 0.000 0.300 90 F C 2.057 177.846 175.800 -0.018 0.000 1.086 90 F CA -0.014 57.966 58.000 -0.033 0.000 1.375 90 F CB -0.410 38.561 39.000 -0.048 0.000 1.045 90 F HN 0.042 nan 8.300 nan 0.000 0.516 91 L N 0.084 121.407 121.223 0.167 0.000 2.805 91 L HA 0.112 4.452 4.340 -0.000 0.000 0.237 91 L C 0.213 177.168 176.870 0.143 0.000 1.252 91 L CA 0.019 54.946 54.840 0.145 0.000 1.064 91 L CB -1.098 41.038 42.059 0.128 0.000 1.361 91 L HN 0.126 nan 8.230 nan 0.000 0.474 92 E N 0.171 120.440 120.200 0.115 0.000 2.294 92 E HA -0.300 4.050 4.350 -0.000 0.000 0.228 92 E C 1.406 178.052 176.600 0.076 0.000 1.253 92 E CA 0.316 56.768 56.400 0.087 0.000 0.716 92 E CB -1.494 28.248 29.700 0.071 0.000 1.184 92 E HN 0.757 nan 8.360 nan 0.000 0.374 93 G N -0.075 108.771 108.800 0.076 0.000 2.205 93 G HA2 -0.476 3.484 3.960 -0.000 0.000 0.269 93 G HA3 -0.476 3.484 3.960 -0.000 0.000 0.269 93 G C 0.939 175.886 174.900 0.078 0.000 0.977 93 G CA 0.869 46.010 45.100 0.067 0.000 0.652 93 G HN 0.463 nan 8.290 nan 0.000 0.539 94 R N -1.281 119.279 120.500 0.100 0.000 2.226 94 R HA -0.121 4.219 4.340 -0.000 0.000 0.246 94 R C 1.236 177.473 176.300 -0.105 0.000 1.161 94 R CA 1.716 57.826 56.100 0.015 0.000 0.997 94 R CB -0.228 30.095 30.300 0.038 0.000 0.870 94 R HN 0.605 nan 8.270 nan 0.000 0.465 95 Y N -0.771 119.524 120.300 -0.008 0.000 2.584 95 Y HA 0.129 4.679 4.550 -0.000 0.000 0.254 95 Y C 0.872 176.776 175.900 0.005 0.000 1.177 95 Y CA -0.573 57.526 58.100 -0.003 0.000 1.216 95 Y CB 0.468 38.919 38.460 -0.014 0.000 1.172 95 Y HN -0.077 nan 8.280 nan 0.000 0.529 96 D N 0.443 120.910 120.400 0.111 0.000 2.264 96 D HA -0.157 4.483 4.640 -0.000 0.000 0.208 96 D C 1.461 177.811 176.300 0.083 0.000 0.966 96 D CA 1.376 55.430 54.000 0.090 0.000 0.864 96 D CB -0.092 40.749 40.800 0.068 0.000 0.933 96 D HN 0.572 nan 8.370 nan 0.000 0.499 97 D N 0.061 120.494 120.400 0.054 0.000 2.349 97 D HA -0.081 4.559 4.640 -0.000 0.000 0.224 97 D C 1.507 177.837 176.300 0.049 0.000 1.029 97 D CA 0.013 54.036 54.000 0.038 0.000 0.879 97 D CB 0.078 40.881 40.800 0.005 0.000 0.906 97 D HN 0.143 nan 8.370 nan 0.000 0.528 98 L N 0.163 121.435 121.223 0.082 0.000 2.554 98 L HA 0.214 4.554 4.340 -0.000 0.000 0.225 98 L C 0.747 177.674 176.870 0.094 0.000 1.104 98 L CA 0.024 54.919 54.840 0.091 0.000 0.866 98 L CB -0.720 41.420 42.059 0.135 0.000 1.047 98 L HN 0.060 nan 8.230 nan 0.000 0.468 99 R N 0.266 120.830 120.500 0.108 0.000 1.449 99 R HA -0.128 4.212 4.340 -0.000 0.000 0.409 99 R C -1.772 174.577 176.300 0.082 0.000 1.293 99 R CA 0.267 56.422 56.100 0.091 0.000 1.031 99 R CB -0.436 29.897 30.300 0.055 0.000 3.144 99 R HN 0.093 nan 8.270 nan 0.000 0.495 100 P HA -0.126 nan 4.420 nan 0.000 0.214 100 P C 0.908 178.092 177.300 -0.195 0.000 1.163 100 P CA 1.901 64.933 63.100 -0.114 0.000 0.889 100 P CB -0.051 31.505 31.700 -0.240 0.000 0.790 101 G N 0.070 108.799 108.800 -0.118 0.000 2.221 101 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.265 101 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.265 101 G C -0.129 174.681 174.900 -0.150 0.000 1.041 101 G CA 0.030 45.071 45.100 -0.098 0.000 0.807 101 G HN 0.351 nan 8.290 nan 0.000 0.502 102 L N 0.538 121.633 121.223 -0.212 0.000 2.296 102 L HA 0.520 4.859 4.340 -0.000 0.000 0.286 102 L C 0.834 177.637 176.870 -0.111 0.000 1.023 102 L CA -1.208 53.498 54.840 -0.222 0.000 0.812 102 L CB 1.108 42.922 42.059 -0.409 0.000 1.223 102 L HN 0.040 nan 8.230 nan 0.000 0.421 103 R N 5.232 125.688 120.500 -0.073 0.000 2.491 103 R HA 0.312 4.652 4.340 -0.000 0.000 0.283 103 R C 0.082 176.378 176.300 -0.007 0.000 1.072 103 R CA -0.024 56.058 56.100 -0.030 0.000 1.048 103 R CB 0.857 31.143 30.300 -0.023 0.000 0.983 103 R HN 0.758 nan 8.270 nan 0.000 0.450 104 M N -0.362 119.250 119.600 0.019 0.000 5.272 104 M HA 0.186 4.666 4.480 -0.000 0.000 0.628 104 M C -0.185 176.141 176.300 0.043 0.000 2.313 104 M CA -0.360 54.972 55.300 0.052 0.000 0.393 104 M CB 0.115 32.773 32.600 0.096 0.000 1.463 104 M HN 0.255 nan 8.290 nan 0.000 0.672 105 N N 1.842 120.551 118.700 0.015 0.000 2.348 105 N HA -0.080 4.660 4.740 -0.000 0.000 0.185 105 N C 1.397 176.876 175.510 -0.053 0.000 1.019 105 N CA 1.605 54.649 53.050 -0.010 0.000 0.880 105 N CB 0.038 38.518 38.487 -0.012 0.000 0.965 105 N HN 0.788 nan 8.380 nan 0.000 0.437 106 I N -0.622 119.917 120.570 -0.051 0.000 2.454 106 I HA -0.239 3.931 4.170 -0.000 0.000 0.254 106 I C 1.095 176.951 176.117 -0.436 0.000 1.156 106 I CA 0.926 62.133 61.300 -0.155 0.000 1.433 106 I CB 0.024 38.007 38.000 -0.028 0.000 1.082 106 I HN 0.114 nan 8.210 nan 0.000 0.432 107 I N 1.621 122.052 120.570 -0.232 0.000 2.162 107 I HA -0.123 4.047 4.170 -0.000 0.000 0.238 107 I C 2.065 178.064 176.117 -0.196 0.000 1.076 107 I CA 1.497 62.664 61.300 -0.222 0.000 1.353 107 I CB -0.879 37.242 38.000 0.202 0.000 1.063 107 I HN 0.176 nan 8.210 nan 0.000 0.408 108 A N 0.816 123.593 122.820 -0.071 0.000 2.728 108 A HA 0.214 4.534 4.320 -0.000 0.000 0.258 108 A C 0.545 178.082 177.584 -0.079 0.000 1.454 108 A CA 0.369 52.380 52.037 -0.044 0.000 1.146 108 A CB -1.045 17.956 19.000 0.001 0.000 0.985 108 A HN 0.534 nan 8.150 nan 0.000 0.603 109 N N -0.335 118.274 118.700 -0.152 0.000 3.928 109 N HA -0.032 4.708 4.740 -0.000 0.000 0.105 109 N C -3.245 172.147 175.510 -0.196 0.000 0.878 109 N CA -0.164 52.807 53.050 -0.131 0.000 2.921 109 N CB 0.286 38.727 38.487 -0.077 0.000 1.365 109 N HN 0.247 nan 8.380 nan 0.000 0.796 110 P HA 0.329 nan 4.420 nan 0.000 0.338 110 P C 0.823 178.060 177.300 -0.104 0.000 1.417 110 P CA 0.779 63.679 63.100 -0.333 0.000 0.868 110 P CB 0.535 31.888 31.700 -0.578 0.000 2.131 111 G N -1.852 106.945 108.800 -0.006 0.000 3.146 111 G HA2 0.391 4.351 3.960 -0.000 0.000 0.238 111 G HA3 0.391 4.351 3.960 -0.000 0.000 0.238 111 G C 0.382 175.322 174.900 0.067 0.000 1.022 111 G CA 0.074 45.198 45.100 0.041 0.000 0.880 111 G HN 0.397 nan 8.290 nan 0.000 0.533 112 I N -1.830 118.795 120.570 0.092 0.000 3.264 112 I HA 0.623 4.793 4.170 -0.000 0.000 0.309 112 I C -2.505 173.628 176.117 0.026 0.000 1.099 112 I CA -3.770 57.585 61.300 0.091 0.000 0.989 112 I CB 0.498 38.605 38.000 0.178 0.000 1.250 112 I HN -0.268 nan 8.210 nan 0.000 0.478 113 P HA 0.029 nan 4.420 nan 0.000 0.263 113 P C 0.090 177.357 177.300 -0.055 0.000 1.195 113 P CA -0.059 63.025 63.100 -0.027 0.000 0.762 113 P CB 1.023 32.706 31.700 -0.029 0.000 0.799 114 K N 4.609 124.990 120.400 -0.032 0.000 2.077 114 K HA -0.259 4.061 4.320 -0.000 0.000 0.213 114 K C 2.085 178.661 176.600 -0.039 0.000 1.051 114 K CA 2.401 58.682 56.287 -0.010 0.000 0.929 114 K CB -1.123 31.376 32.500 -0.003 0.000 0.715 114 K HN 0.501 nan 8.250 nan 0.000 0.451 115 A N 0.529 123.304 122.820 -0.074 0.000 1.958 115 A HA -0.295 4.025 4.320 -0.000 0.000 0.221 115 A C 1.903 179.344 177.584 -0.239 0.000 1.178 115 A CA 2.305 54.274 52.037 -0.114 0.000 0.642 115 A CB -0.892 18.050 19.000 -0.097 0.000 0.816 115 A HN 0.623 nan 8.150 nan 0.000 0.453 116 N N -2.066 116.423 118.700 -0.353 0.000 2.171 116 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 116 N C 1.602 176.389 175.510 -1.205 0.000 1.021 116 N CA 1.161 53.730 53.050 -0.801 0.000 0.854 116 N CB -0.226 37.785 38.487 -0.794 0.000 0.994 116 N HN 0.512 nan 8.380 nan 0.000 0.426 117 F N 2.707 122.215 119.950 -0.737 0.000 2.134 117 F HA -0.119 4.408 4.527 -0.000 0.000 0.299 117 F C 2.321 177.964 175.800 -0.261 0.000 1.097 117 F CA 1.296 59.057 58.000 -0.398 0.000 1.264 117 F CB 0.040 38.964 39.000 -0.127 0.000 1.001 117 F HN -0.044 nan 8.300 nan 0.000 0.479 118 E N 0.140 120.258 120.200 -0.137 0.000 2.106 118 E HA -0.204 4.146 4.350 -0.000 0.000 0.192 118 E C 2.233 178.728 176.600 -0.176 0.000 0.984 118 E CA 1.028 57.362 56.400 -0.110 0.000 0.806 118 E CB -0.715 29.004 29.700 0.032 0.000 0.750 118 E HN 0.416 nan 8.360 nan 0.000 0.458 119 L N 0.173 121.234 121.223 -0.270 0.000 2.056 119 L HA -0.130 4.209 4.340 -0.000 0.000 0.207 119 L C 2.030 178.928 176.870 0.046 0.000 1.078 119 L CA 1.409 56.149 54.840 -0.166 0.000 0.749 119 L CB -0.417 41.480 42.059 -0.270 0.000 0.901 119 L HN 0.136 nan 8.230 nan 0.000 0.433 120 W N -0.780 120.440 121.300 -0.133 0.000 2.409 120 W HA 0.004 4.664 4.660 -0.000 0.000 0.299 120 W C 2.739 179.106 176.519 -0.254 0.000 1.203 120 W CA 0.910 58.145 57.345 -0.183 0.000 1.298 120 W CB -1.705 27.608 29.460 -0.244 0.000 1.127 120 W HN 0.146 nan 8.180 nan 0.000 0.528 121 S N 0.465 116.021 115.700 -0.240 0.000 2.399 121 S HA -0.179 4.291 4.470 -0.000 0.000 0.231 121 S C 1.603 176.086 174.600 -0.195 0.000 1.022 121 S CA 1.414 59.392 58.200 -0.369 0.000 0.983 121 S CB -0.759 61.984 63.200 -0.761 0.000 0.803 121 S HN 0.249 nan 8.310 nan 0.000 0.480 122 F N 2.530 122.346 119.950 -0.223 0.000 2.113 122 F HA -0.043 4.484 4.527 -0.000 0.000 0.297 122 F C 2.279 178.064 175.800 -0.025 0.000 1.103 122 F CA 1.112 59.079 58.000 -0.056 0.000 1.248 122 F CB -0.646 38.348 39.000 -0.011 0.000 0.999 122 F HN 0.171 nan 8.300 nan 0.000 0.475 123 A N 0.057 122.949 122.820 0.121 0.000 1.902 123 A HA -0.110 4.210 4.320 -0.000 0.000 0.217 123 A C 2.259 179.780 177.584 -0.105 0.000 1.181 123 A CA 1.937 53.968 52.037 -0.010 0.000 0.623 123 A CB -1.372 17.698 19.000 0.117 0.000 0.818 123 A HN 0.307 nan 8.150 nan 0.000 0.443 124 V N -0.162 119.710 119.914 -0.069 0.000 2.427 124 V HA -0.184 3.936 4.120 -0.000 0.000 0.248 124 V C 2.709 178.753 176.094 -0.083 0.000 1.051 124 V CA 2.186 64.443 62.300 -0.071 0.000 1.048 124 V CB -0.687 31.103 31.823 -0.055 0.000 0.666 124 V HN 0.548 nan 8.190 nan 0.000 0.456 125 S N 0.274 115.916 115.700 -0.096 0.000 2.419 125 S HA -0.152 4.318 4.470 -0.000 0.000 0.233 125 S C 2.161 176.672 174.600 -0.148 0.000 1.016 125 S CA 1.308 59.461 58.200 -0.078 0.000 0.974 125 S CB -0.369 62.819 63.200 -0.020 0.000 0.786 125 S HN 0.657 nan 8.310 nan 0.000 0.492 126 A N 1.394 124.061 122.820 -0.255 0.000 1.897 126 A HA 0.044 4.364 4.320 -0.000 0.000 0.215 126 A C 2.037 179.538 177.584 -0.139 0.000 1.181 126 A CA 0.944 52.829 52.037 -0.253 0.000 0.620 126 A CB -0.570 18.221 19.000 -0.349 0.000 0.821 126 A HN 0.470 nan 8.150 nan 0.000 0.443 127 I N 0.193 120.694 120.570 -0.115 0.000 2.252 127 I HA -0.230 3.940 4.170 -0.000 0.000 0.245 127 I C 1.793 177.880 176.117 -0.050 0.000 1.102 127 I CA 1.108 62.364 61.300 -0.074 0.000 1.385 127 I CB -0.335 37.626 38.000 -0.065 0.000 1.064 127 I HN 0.276 nan 8.210 nan 0.000 0.414 128 N N 0.835 119.508 118.700 -0.044 0.000 2.409 128 N HA -0.020 4.720 4.740 -0.000 0.000 0.179 128 N C 1.216 176.716 175.510 -0.016 0.000 1.032 128 N CA 1.174 54.211 53.050 -0.021 0.000 0.898 128 N CB 0.008 38.490 38.487 -0.008 0.000 0.971 128 N HN 0.438 nan 8.380 nan 0.000 0.441 129 G N 0.846 109.627 108.800 -0.032 0.000 2.291 129 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.271 129 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.271 129 G C -0.171 174.723 174.900 -0.010 0.000 1.099 129 G CA 0.161 45.249 45.100 -0.020 0.000 0.919 129 G HN 0.478 nan 8.290 nan 0.000 0.496 130 C N 1.744 121.034 119.300 -0.018 0.000 2.239 130 C HA 0.731 5.191 4.460 -0.000 0.000 0.323 130 C C 2.121 177.110 174.990 -0.002 0.000 1.205 130 C CA 0.460 59.472 59.018 -0.010 0.000 1.584 130 C CB -0.159 27.598 27.740 0.027 0.000 2.201 130 C HN 1.094 nan 8.230 nan 0.000 0.475 131 S N 3.665 119.364 115.700 -0.002 0.000 2.356 131 S HA -0.256 4.214 4.470 -0.000 0.000 0.223 131 S C 1.970 176.560 174.600 -0.017 0.000 1.032 131 S CA 1.791 59.988 58.200 -0.005 0.000 1.005 131 S CB -0.832 62.378 63.200 0.016 0.000 0.867 131 S HN 0.963 nan 8.310 nan 0.000 0.449 132 H N 1.386 120.403 119.070 -0.088 0.000 2.319 132 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 132 H C 2.071 177.299 175.328 -0.167 0.000 1.097 132 H CA 2.172 58.144 56.048 -0.127 0.000 1.285 132 H CB -0.954 28.738 29.762 -0.117 0.000 1.368 132 H HN 0.537 nan 8.280 nan 0.000 0.495 133 C N 0.443 119.795 119.300 0.087 0.000 2.457 133 C HA -0.054 4.406 4.460 -0.000 0.000 0.278 133 C C 3.047 178.062 174.990 0.042 0.000 1.309 133 C CA 0.491 59.536 59.018 0.044 0.000 1.735 133 C CB -1.174 26.706 27.740 0.232 0.000 1.992 133 C HN 0.505 nan 8.230 nan 0.000 0.493 134 L N 0.866 122.098 121.223 0.014 0.000 2.017 134 L HA -0.088 4.252 4.340 -0.000 0.000 0.208 134 L C 2.604 179.512 176.870 0.064 0.000 1.073 134 L CA 1.787 56.628 54.840 0.002 0.000 0.745 134 L CB -0.732 41.261 42.059 -0.109 0.000 0.894 134 L HN 0.239 nan 8.230 nan 0.000 0.432 135 V N -0.497 119.362 119.914 -0.092 0.000 2.307 135 V HA -0.209 3.910 4.120 -0.000 0.000 0.245 135 V C 2.595 178.449 176.094 -0.400 0.000 1.045 135 V CA 1.764 63.935 62.300 -0.214 0.000 1.024 135 V CB -0.519 31.112 31.823 -0.320 0.000 0.651 135 V HN 0.577 nan 8.190 nan 0.000 0.449 136 A N -0.611 121.917 122.820 -0.486 0.000 1.873 136 A HA -0.310 4.010 4.320 -0.000 0.000 0.218 136 A C 2.127 179.536 177.584 -0.293 0.000 1.193 136 A CA 2.264 53.993 52.037 -0.514 0.000 0.629 136 A CB -1.139 17.449 19.000 -0.687 0.000 0.826 136 A HN 0.781 nan 8.150 nan 0.000 0.447 137 H N -0.976 118.078 119.070 -0.026 0.000 2.389 137 H HA -0.073 4.483 4.556 -0.000 0.000 0.299 137 H C 2.130 177.515 175.328 0.095 0.000 1.081 137 H CA 1.420 57.512 56.048 0.074 0.000 1.345 137 H CB -0.183 29.668 29.762 0.149 0.000 1.393 137 H HN 0.618 nan 8.280 nan 0.000 0.520 138 E N 1.029 121.385 120.200 0.261 0.000 2.077 138 E HA -0.160 4.190 4.350 -0.000 0.000 0.193 138 E C 1.904 178.597 176.600 0.155 0.000 0.989 138 E CA 0.870 57.360 56.400 0.150 0.000 0.800 138 E CB -0.132 29.732 29.700 0.274 0.000 0.746 138 E HN 0.673 nan 8.360 nan 0.000 0.452 139 H N -0.636 118.434 119.070 -0.000 0.000 2.319 139 H HA -0.080 4.476 4.556 -0.000 0.000 0.299 139 H C 2.163 177.475 175.328 -0.027 0.000 1.092 139 H CA 1.589 57.621 56.048 -0.027 0.000 1.302 139 H CB 0.115 29.849 29.762 -0.047 0.000 1.373 139 H HN 0.182 nan 8.280 nan 0.000 0.497 140 T N 1.711 116.337 114.554 0.120 0.000 2.684 140 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 140 T C 2.086 176.806 174.700 0.032 0.000 1.036 140 T CA 0.707 62.847 62.100 0.067 0.000 1.148 140 T CB -0.228 68.692 68.868 0.087 0.000 0.863 140 T HN 0.055 nan 8.240 nan 0.000 0.436 141 L N 1.286 122.518 121.223 0.015 0.000 1.990 141 L HA -0.084 4.256 4.340 -0.000 0.000 0.213 141 L C 2.569 179.409 176.870 -0.050 0.000 1.072 141 L CA 1.768 56.578 54.840 -0.050 0.000 0.755 141 L CB -1.176 40.799 42.059 -0.139 0.000 0.889 141 L HN 0.271 nan 8.230 nan 0.000 0.432 142 R N -1.275 119.201 120.500 -0.041 0.000 2.073 142 R HA -0.146 4.194 4.340 -0.000 0.000 0.234 142 R C 2.099 178.376 176.300 -0.040 0.000 1.134 142 R CA 1.801 57.873 56.100 -0.047 0.000 0.952 142 R CB -0.670 29.598 30.300 -0.053 0.000 0.850 142 R HN 0.350 nan 8.270 nan 0.000 0.433 143 T N 0.845 115.382 114.554 -0.027 0.000 2.803 143 T HA -0.085 4.265 4.350 -0.000 0.000 0.269 143 T C 1.528 176.216 174.700 -0.020 0.000 1.052 143 T CA 1.493 63.579 62.100 -0.023 0.000 1.136 143 T CB -0.061 68.802 68.868 -0.009 0.000 0.864 143 T HN 0.245 nan 8.240 nan 0.000 0.467 144 V N -1.081 118.821 119.914 -0.020 0.000 3.252 144 V HA 0.651 4.771 4.120 -0.000 0.000 0.350 144 V C 1.375 177.451 176.094 -0.030 0.000 1.329 144 V CA 0.009 62.296 62.300 -0.022 0.000 1.258 144 V CB -0.909 30.902 31.823 -0.020 0.000 1.208 144 V HN 0.482 nan 8.190 nan 0.000 0.462 145 G N -0.019 108.762 108.800 -0.033 0.000 2.148 145 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.254 145 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.254 145 G C 0.087 174.963 174.900 -0.040 0.000 0.981 145 G CA 0.149 45.229 45.100 -0.034 0.000 0.670 145 G HN 0.862 nan 8.290 nan 0.000 0.528 146 V N 2.869 122.752 119.914 -0.053 0.000 2.530 146 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 146 V C 0.788 176.846 176.094 -0.060 0.000 1.048 146 V CA -0.386 61.876 62.300 -0.063 0.000 0.997 146 V CB 1.288 33.055 31.823 -0.093 0.000 0.987 146 V HN 0.512 nan 8.190 nan 0.000 0.477 147 D N 5.498 125.870 120.400 -0.047 0.000 2.372 147 D HA 0.038 4.678 4.640 -0.000 0.000 0.243 147 D C 1.136 177.411 176.300 -0.041 0.000 1.121 147 D CA -0.609 53.368 54.000 -0.039 0.000 0.898 147 D CB 1.109 41.894 40.800 -0.026 0.000 1.202 147 D HN 0.648 nan 8.370 nan 0.000 0.428 148 R N 1.271 121.748 120.500 -0.038 0.000 2.200 148 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 148 R C 1.577 177.887 176.300 0.018 0.000 1.127 148 R CA 1.168 57.253 56.100 -0.025 0.000 0.989 148 R CB -0.304 29.974 30.300 -0.037 0.000 0.869 148 R HN 0.606 nan 8.270 nan 0.000 0.459 149 E N 0.742 120.947 120.200 0.008 0.000 2.072 149 E HA -0.150 4.200 4.350 -0.000 0.000 0.191 149 E C 1.956 178.610 176.600 0.090 0.000 0.985 149 E CA 1.154 57.586 56.400 0.053 0.000 0.801 149 E CB -0.051 29.662 29.700 0.022 0.000 0.750 149 E HN 0.547 nan 8.360 nan 0.000 0.452 150 A N 0.880 123.718 122.820 0.030 0.000 1.897 150 A HA -0.108 4.211 4.320 -0.000 0.000 0.215 150 A C 2.093 179.668 177.584 -0.015 0.000 1.181 150 A CA 0.820 52.863 52.037 0.010 0.000 0.620 150 A CB -0.455 18.532 19.000 -0.021 0.000 0.821 150 A HN 0.231 nan 8.150 nan 0.000 0.443 151 I N -1.866 118.664 120.570 -0.066 0.000 2.179 151 I HA -0.230 3.940 4.170 -0.000 0.000 0.242 151 I C 2.345 178.459 176.117 -0.004 0.000 1.088 151 I CA 1.517 62.689 61.300 -0.213 0.000 1.357 151 I CB -0.392 37.414 38.000 -0.323 0.000 1.051 151 I HN 0.394 nan 8.210 nan 0.000 0.409 152 F N 2.053 121.981 119.950 -0.036 0.000 2.126 152 F HA -0.274 4.253 4.527 -0.000 0.000 0.299 152 F C 2.447 178.282 175.800 0.058 0.000 1.096 152 F CA 2.052 60.080 58.000 0.046 0.000 1.255 152 F CB -0.245 38.769 39.000 0.023 0.000 0.997 152 F HN 0.017 nan 8.300 nan 0.000 0.479 153 E N 0.193 120.451 120.200 0.097 0.000 2.153 153 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 153 E C 2.138 178.722 176.600 -0.027 0.000 0.988 153 E CA 1.290 57.688 56.400 -0.003 0.000 0.811 153 E CB -0.409 29.311 29.700 0.033 0.000 0.746 153 E HN 0.393 nan 8.360 nan 0.000 0.466 154 A N 0.116 122.961 122.820 0.041 0.000 1.929 154 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 154 A C 2.113 179.782 177.584 0.143 0.000 1.176 154 A CA 1.214 53.319 52.037 0.112 0.000 0.628 154 A CB -0.630 18.482 19.000 0.187 0.000 0.816 154 A HN 0.372 nan 8.150 nan 0.000 0.444 155 L N -0.080 121.266 121.223 0.206 0.000 2.017 155 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 155 L C 2.187 178.984 176.870 -0.121 0.000 1.073 155 L CA 2.262 57.142 54.840 0.067 0.000 0.745 155 L CB -0.512 41.595 42.059 0.081 0.000 0.894 155 L HN 0.325 nan 8.230 nan 0.000 0.432 156 K N -0.515 119.745 120.400 -0.235 0.000 2.032 156 K HA -0.137 4.183 4.320 -0.000 0.000 0.209 156 K C 2.117 178.631 176.600 -0.144 0.000 1.048 156 K CA 1.497 57.639 56.287 -0.241 0.000 0.927 156 K CB -0.476 31.855 32.500 -0.282 0.000 0.712 156 K HN 0.493 nan 8.250 nan 0.000 0.441 157 A N 1.406 124.157 122.820 -0.115 0.000 1.877 157 A HA -0.144 4.175 4.320 -0.000 0.000 0.216 157 A C 2.377 179.902 177.584 -0.099 0.000 1.186 157 A CA 1.933 53.903 52.037 -0.112 0.000 0.620 157 A CB -0.830 18.101 19.000 -0.116 0.000 0.822 157 A HN 0.349 nan 8.150 nan 0.000 0.443 158 A N -0.179 122.595 122.820 -0.077 0.000 1.902 158 A HA 0.131 4.451 4.320 -0.000 0.000 0.217 158 A C 2.506 180.040 177.584 -0.083 0.000 1.181 158 A CA 2.217 54.207 52.037 -0.078 0.000 0.623 158 A CB -1.009 17.944 19.000 -0.078 0.000 0.818 158 A HN 1.061 nan 8.150 nan 0.000 0.443 159 A N 0.031 122.797 122.820 -0.091 0.000 1.877 159 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 159 A C 2.009 179.552 177.584 -0.069 0.000 1.186 159 A CA 1.592 53.581 52.037 -0.080 0.000 0.620 159 A CB -0.507 18.439 19.000 -0.090 0.000 0.822 159 A HN 0.394 nan 8.150 nan 0.000 0.443 160 I N 0.073 120.596 120.570 -0.078 0.000 2.127 160 I HA -0.200 3.970 4.170 -0.000 0.000 0.241 160 I C 2.536 178.616 176.117 -0.063 0.000 1.075 160 I CA 1.282 62.541 61.300 -0.069 0.000 1.334 160 I CB -1.476 36.474 38.000 -0.083 0.000 1.040 160 I HN 0.135 nan 8.210 nan 0.000 0.405 161 V N 0.165 120.034 119.914 -0.074 0.000 2.407 161 V HA -0.261 3.859 4.120 -0.000 0.000 0.248 161 V C 2.749 178.813 176.094 -0.049 0.000 1.055 161 V CA 2.006 64.266 62.300 -0.067 0.000 1.049 161 V CB -0.664 31.110 31.823 -0.082 0.000 0.662 161 V HN 0.429 nan 8.190 nan 0.000 0.455 162 S N 0.147 115.818 115.700 -0.049 0.000 2.383 162 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 162 S C 2.068 176.653 174.600 -0.025 0.000 1.026 162 S CA 1.562 59.740 58.200 -0.037 0.000 0.981 162 S CB -0.464 62.711 63.200 -0.041 0.000 0.818 162 S HN 0.647 nan 8.310 nan 0.000 0.472 163 G N 0.722 109.507 108.800 -0.026 0.000 2.402 163 G HA2 -0.119 3.840 3.960 -0.000 0.000 0.216 163 G HA3 -0.119 3.840 3.960 -0.000 0.000 0.216 163 G C 1.469 176.365 174.900 -0.006 0.000 1.162 163 G CA 1.024 46.117 45.100 -0.011 0.000 0.777 163 G HN 0.456 nan 8.290 nan 0.000 0.539 164 V N 1.571 121.474 119.914 -0.018 0.000 2.343 164 V HA -0.151 3.969 4.120 -0.000 0.000 0.247 164 V C 3.318 179.408 176.094 -0.007 0.000 1.051 164 V CA 2.043 64.334 62.300 -0.015 0.000 1.036 164 V CB -0.813 30.995 31.823 -0.025 0.000 0.654 164 V HN 0.470 nan 8.190 nan 0.000 0.451 165 A N -0.436 122.378 122.820 -0.011 0.000 1.933 165 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 165 A C 2.177 179.764 177.584 0.005 0.000 1.175 165 A CA 2.087 54.121 52.037 -0.006 0.000 0.628 165 A CB -0.479 18.513 19.000 -0.013 0.000 0.814 165 A HN 0.550 nan 8.150 nan 0.000 0.444 166 Q N 0.061 119.866 119.800 0.009 0.000 2.046 166 Q HA 0.031 4.371 4.340 -0.000 0.000 0.200 166 Q C 2.035 178.063 176.000 0.046 0.000 0.975 166 Q CA 2.248 58.063 55.803 0.021 0.000 0.836 166 Q CB -0.698 28.050 28.738 0.017 0.000 0.896 166 Q HN 0.498 nan 8.270 nan 0.000 0.428 167 A N 0.203 123.055 122.820 0.054 0.000 1.902 167 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 167 A C 2.055 179.678 177.584 0.065 0.000 1.181 167 A CA 1.567 53.658 52.037 0.090 0.000 0.623 167 A CB -0.852 18.180 19.000 0.052 0.000 0.818 167 A HN 0.463 nan 8.150 nan 0.000 0.443 168 L N -0.508 120.732 121.223 0.028 0.000 2.072 168 L HA 0.019 4.359 4.340 -0.000 0.000 0.205 168 L C 2.754 179.641 176.870 0.027 0.000 1.079 168 L CA 1.897 56.746 54.840 0.016 0.000 0.752 168 L CB -0.710 41.351 42.059 0.004 0.000 0.906 168 L HN 0.349 nan 8.230 nan 0.000 0.436 169 A N -1.044 121.792 122.820 0.028 0.000 1.908 169 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 169 A C 2.396 180.003 177.584 0.039 0.000 1.181 169 A CA 2.642 54.695 52.037 0.026 0.000 0.627 169 A CB -1.400 17.611 19.000 0.019 0.000 0.818 169 A HN 0.610 nan 8.150 nan 0.000 0.445 170 T N -0.170 114.422 114.554 0.063 0.000 2.674 170 T HA -0.180 4.170 4.350 -0.000 0.000 0.265 170 T C 1.880 176.641 174.700 0.102 0.000 1.039 170 T CA 1.742 63.892 62.100 0.082 0.000 1.150 170 T CB -0.989 67.949 68.868 0.117 0.000 0.864 170 T HN 0.776 nan 8.240 nan 0.000 0.427 171 I N 0.188 120.830 120.570 0.120 0.000 2.286 171 I HA -0.052 4.118 4.170 -0.000 0.000 0.248 171 I C 2.391 178.538 176.117 0.049 0.000 1.115 171 I CA 1.596 62.952 61.300 0.092 0.000 1.392 171 I CB -0.632 37.389 38.000 0.035 0.000 1.065 171 I HN 0.217 nan 8.210 nan 0.000 0.418 172 E N 1.898 122.119 120.200 0.035 0.000 2.106 172 E HA -0.097 4.253 4.350 -0.000 0.000 0.192 172 E C 2.372 178.986 176.600 0.022 0.000 0.984 172 E CA 1.199 57.612 56.400 0.022 0.000 0.806 172 E CB -0.170 29.539 29.700 0.015 0.000 0.750 172 E HN 0.690 nan 8.360 nan 0.000 0.458 173 A N 0.702 123.538 122.820 0.026 0.000 2.119 173 A HA 0.020 4.339 4.320 -0.000 0.000 0.216 173 A C 1.793 179.391 177.584 0.023 0.000 1.152 173 A CA 0.536 52.585 52.037 0.020 0.000 0.708 173 A CB -0.008 19.003 19.000 0.018 0.000 0.805 173 A HN 0.118 nan 8.150 nan 0.000 0.460 174 L N -0.092 121.152 121.223 0.034 0.000 2.910 174 L HA 0.206 4.546 4.340 -0.000 0.000 0.252 174 L C 0.249 177.140 176.870 0.034 0.000 1.195 174 L CA -0.295 54.566 54.840 0.035 0.000 1.003 174 L CB 0.409 42.498 42.059 0.051 0.000 1.328 174 L HN 0.152 nan 8.230 nan 0.000 0.540 175 S N 0.000 115.716 115.700 0.027 0.000 2.498 175 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 175 S CA 0.000 58.212 58.200 0.020 0.000 1.107 175 S CB 0.000 63.209 63.200 0.016 0.000 0.593 175 S HN 0.000 nan 8.310 nan 0.000 0.517