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 3nq9_1_A DATA FIRST_RESID 1 DATA SEQUENCE LIVTQTMKGL DIQKVAGTWY SLAMAASDIS LLDAQSAPLR VYVEELKPTP DATA SEQUENCE EGDLEILLQK WENGEcAQKK IIAEKTKIPA VFKIDALNEN KVLVLDTDYK DATA SEQUENCE KYLLFcMENS AEPEQSLAcQ CLVRTPEVDD EALEKFDKAL KALPMHIRLS DATA SEQUENCE FNPTQLEEQc HI 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 L HA 0.000 nan 4.340 nan 0.000 0.249 1 L C 0.000 176.875 176.870 0.008 0.000 1.165 1 L CA 0.000 54.846 54.840 0.009 0.000 0.813 1 L CB 0.000 42.063 42.059 0.007 0.000 0.961 2 I N 2.821 123.397 120.570 0.009 0.000 3.814 2 I HA 0.248 4.424 4.170 0.010 0.000 0.264 2 I C -0.388 175.730 176.117 0.002 0.000 1.145 2 I CA 0.301 61.603 61.300 0.005 0.000 1.375 2 I CB 1.472 39.475 38.000 0.005 0.000 1.638 2 I HN 0.268 nan 8.210 nan 0.000 0.432 3 V N 2.654 122.572 119.914 0.007 0.000 2.470 3 V HA 0.195 4.320 4.120 0.010 0.000 0.276 3 V C 0.873 176.975 176.094 0.012 0.000 1.040 3 V CA 0.621 62.926 62.300 0.008 0.000 1.008 3 V CB 0.144 31.978 31.823 0.019 0.000 0.990 3 V HN 0.592 nan 8.190 nan 0.000 0.477 4 T N 0.826 115.384 114.554 0.008 0.000 3.252 4 T HA 0.238 4.594 4.350 0.010 0.000 0.286 4 T C 0.107 174.814 174.700 0.013 0.000 1.013 4 T CA -0.282 61.824 62.100 0.009 0.000 0.914 4 T CB 0.044 68.914 68.868 0.004 0.000 1.131 4 T HN 0.588 nan 8.240 nan 0.000 0.529 5 Q N 2.254 122.065 119.800 0.018 0.000 2.325 5 Q HA 0.539 4.885 4.340 0.010 0.000 0.262 5 Q C -0.891 175.132 176.000 0.038 0.000 0.968 5 Q CA -0.368 55.450 55.803 0.025 0.000 0.877 5 Q CB 1.346 30.098 28.738 0.024 0.000 1.253 5 Q HN 0.625 nan 8.270 nan 0.000 0.448 6 T N 0.550 115.126 114.554 0.038 0.000 2.896 6 T HA 0.482 4.838 4.350 0.010 0.000 0.297 6 T C -0.353 174.373 174.700 0.043 0.000 1.108 6 T CA -0.922 61.206 62.100 0.046 0.000 1.004 6 T CB 1.344 70.234 68.868 0.036 0.000 1.159 6 T HN 0.646 nan 8.240 nan 0.000 0.499 7 M N 2.283 121.912 119.600 0.048 0.000 2.146 7 M HA 0.335 4.820 4.480 0.010 0.000 0.357 7 M C -0.385 175.941 176.300 0.044 0.000 1.261 7 M CA -0.518 54.807 55.300 0.041 0.000 1.106 7 M CB 0.458 33.074 32.600 0.028 0.000 1.612 7 M HN 0.565 nan 8.290 nan 0.000 0.470 8 K N 3.378 123.803 120.400 0.042 0.000 2.322 8 K HA 0.349 4.675 4.320 0.010 0.000 0.283 8 K C 0.766 177.401 176.600 0.058 0.000 1.042 8 K CA 0.442 56.754 56.287 0.042 0.000 0.958 8 K CB 0.526 33.048 32.500 0.037 0.000 0.984 8 K HN 1.030 nan 8.250 nan 0.000 0.473 9 G N 1.882 110.718 108.800 0.061 0.000 2.136 9 G HA2 -0.242 3.723 3.960 0.010 0.000 0.242 9 G HA3 -0.242 3.723 3.960 0.010 0.000 0.242 9 G C -0.129 174.846 174.900 0.124 0.000 0.989 9 G CA -0.308 44.840 45.100 0.079 0.000 0.682 9 G HN 0.502 nan 8.290 nan 0.000 0.522 10 L N 1.348 122.649 121.223 0.129 0.000 2.601 10 L HA 0.440 4.786 4.340 0.010 0.000 0.277 10 L C 0.153 177.139 176.870 0.193 0.000 1.219 10 L CA 0.030 54.988 54.840 0.198 0.000 0.915 10 L CB 0.762 42.918 42.059 0.162 0.000 1.160 10 L HN 0.209 nan 8.230 nan 0.000 0.494 11 D N 4.578 125.130 120.400 0.254 0.000 2.467 11 D HA 0.068 4.714 4.640 0.010 0.000 0.220 11 D C 0.974 177.359 176.300 0.142 0.000 1.103 11 D CA -0.311 53.748 54.000 0.097 0.000 0.886 11 D CB 0.595 41.339 40.800 -0.093 0.000 1.025 11 D HN 0.556 nan 8.370 nan 0.000 0.514 12 I N 3.048 123.710 120.570 0.154 0.000 2.614 12 I HA -0.174 4.001 4.170 0.010 0.000 0.258 12 I C 1.835 178.013 176.117 0.103 0.000 1.189 12 I CA 1.215 62.617 61.300 0.171 0.000 1.462 12 I CB 0.090 38.229 38.000 0.232 0.000 1.092 12 I HN 0.410 nan 8.210 nan 0.000 0.442 13 Q N 0.383 120.216 119.800 0.054 0.000 2.172 13 Q HA -0.144 4.202 4.340 0.010 0.000 0.200 13 Q C 2.009 178.018 176.000 0.015 0.000 0.964 13 Q CA 1.088 56.906 55.803 0.024 0.000 0.855 13 Q CB -0.309 28.430 28.738 0.002 0.000 0.918 13 Q HN 0.522 nan 8.270 nan 0.000 0.444 14 K N 0.928 121.310 120.400 -0.030 0.000 2.574 14 K HA -0.038 4.288 4.320 0.010 0.000 0.193 14 K C 1.765 178.477 176.600 0.185 0.000 1.035 14 K CA 0.693 56.931 56.287 -0.081 0.000 0.982 14 K CB 0.065 32.246 32.500 -0.530 0.000 0.795 14 K HN 0.128 nan 8.250 nan 0.000 0.491 15 V N -2.378 117.700 119.914 0.273 0.000 3.649 15 V HA 0.265 4.390 4.120 0.010 0.000 0.275 15 V C 0.765 177.093 176.094 0.390 0.000 1.281 15 V CA -0.327 62.223 62.300 0.418 0.000 1.143 15 V CB -0.572 31.412 31.823 0.268 0.000 0.892 15 V HN 0.060 nan 8.190 nan 0.000 0.441 16 A N 0.649 123.585 122.820 0.193 0.000 2.520 16 A HA 0.589 4.915 4.320 0.010 0.000 0.235 16 A C 1.083 178.721 177.584 0.091 0.000 1.065 16 A CA 1.056 53.169 52.037 0.126 0.000 0.764 16 A CB -0.744 18.284 19.000 0.046 0.000 1.002 16 A HN 2.146 nan 8.150 nan 0.000 0.502 17 G N -0.194 108.640 108.800 0.057 0.000 2.384 17 G HA2 0.329 4.295 3.960 0.010 0.000 0.204 17 G HA3 0.329 4.295 3.960 0.010 0.000 0.204 17 G C 0.074 174.894 174.900 -0.133 0.000 1.237 17 G CA 0.288 45.349 45.100 -0.066 0.000 1.060 17 G HN 2.256 nan 8.290 nan 0.000 0.514 18 T N -1.701 112.691 114.554 -0.271 0.000 2.851 18 T HA 0.581 4.937 4.350 0.010 0.000 0.298 18 T C -0.443 173.979 174.700 -0.463 0.000 0.977 18 T CA 0.342 62.287 62.100 -0.259 0.000 1.126 18 T CB 0.735 69.489 68.868 -0.190 0.000 0.916 18 T HN 0.801 nan 8.240 nan 0.000 0.529 19 W N 1.431 122.683 121.300 -0.079 0.000 3.029 19 W HA 0.613 5.278 4.660 0.009 0.000 0.339 19 W C -1.341 175.112 176.519 -0.110 0.000 1.198 19 W CA -1.333 56.017 57.345 0.009 0.000 1.148 19 W CB 1.827 31.303 29.460 0.027 0.000 1.451 19 W HN 0.629 nan 8.180 nan 0.000 0.564 20 Y N 0.577 121.093 120.300 0.360 0.000 2.391 20 Y HA 0.330 4.885 4.550 0.008 0.000 0.341 20 Y C 0.301 176.370 175.900 0.281 0.000 0.965 20 Y CA -1.043 57.214 58.100 0.261 0.000 1.067 20 Y CB 2.194 40.754 38.460 0.166 0.000 1.199 20 Y HN 0.126 nan 8.280 nan 0.000 0.450 21 S N 4.114 120.073 115.700 0.432 0.000 3.517 21 S HA 0.005 4.481 4.470 0.010 0.000 0.284 21 S C 1.087 175.940 174.600 0.421 0.000 1.260 21 S CA -0.368 58.036 58.200 0.341 0.000 0.975 21 S CB -0.163 63.177 63.200 0.233 0.000 1.540 21 S HN 0.644 nan 8.310 nan 0.000 0.506 22 L N 2.842 124.250 121.223 0.308 0.000 2.201 22 L HA 0.267 4.613 4.340 0.010 0.000 0.212 22 L C 0.659 177.718 176.870 0.315 0.000 1.105 22 L CA 1.229 56.248 54.840 0.298 0.000 0.775 22 L CB -0.348 41.804 42.059 0.154 0.000 0.913 22 L HN 0.581 nan 8.230 nan 0.000 0.440 23 A N -0.873 122.029 122.820 0.136 0.000 2.594 23 A HA 0.770 5.096 4.320 0.010 0.000 0.295 23 A C -1.148 176.431 177.584 -0.009 0.000 1.071 23 A CA -0.602 51.468 52.037 0.056 0.000 0.685 23 A CB 1.203 20.178 19.000 -0.040 0.000 1.285 23 A HN 0.132 nan 8.150 nan 0.000 0.405 24 M N 0.346 120.043 119.600 0.162 0.000 2.520 24 M HA 0.773 5.258 4.480 0.010 0.000 0.283 24 M C -0.463 175.981 176.300 0.239 0.000 1.237 24 M CA -0.509 54.898 55.300 0.179 0.000 0.885 24 M CB 2.448 35.117 32.600 0.115 0.000 1.727 24 M HN 1.268 nan 8.290 nan 0.000 0.468 25 A N 1.244 124.191 122.820 0.211 0.000 2.556 25 A HA 1.059 5.385 4.320 0.010 0.000 0.294 25 A C -1.599 175.996 177.584 0.019 0.000 1.091 25 A CA -0.475 51.605 52.037 0.071 0.000 0.704 25 A CB 1.902 20.878 19.000 -0.040 0.000 1.300 25 A HN 1.199 nan 8.150 nan 0.000 0.406 26 A N -0.308 122.516 122.820 0.005 0.000 2.594 26 A HA 0.710 5.036 4.320 0.010 0.000 0.291 26 A C 0.770 178.375 177.584 0.036 0.000 1.105 26 A CA 0.294 52.337 52.037 0.011 0.000 0.694 26 A CB 0.521 19.531 19.000 0.017 0.000 1.291 26 A HN 1.920 nan 8.150 nan 0.000 0.410 27 S N -0.314 115.417 115.700 0.052 0.000 2.461 27 S HA 0.085 4.560 4.470 0.010 0.000 0.228 27 S C 0.107 174.802 174.600 0.158 0.000 1.005 27 S CA 0.999 59.272 58.200 0.122 0.000 0.942 27 S CB -0.156 63.090 63.200 0.075 0.000 0.776 27 S HN 0.638 nan 8.310 nan 0.000 0.514 28 D N 0.107 120.548 120.400 0.068 0.000 2.780 28 D HA 0.422 5.068 4.640 0.010 0.000 0.242 28 D C 0.727 177.044 176.300 0.028 0.000 1.135 28 D CA -0.497 53.516 54.000 0.021 0.000 0.859 28 D CB 2.089 42.885 40.800 -0.008 0.000 1.530 28 D HN 0.049 nan 8.370 nan 0.000 0.493 29 I N 0.995 121.577 120.570 0.020 0.000 2.163 29 I HA -0.312 3.864 4.170 0.010 0.000 0.243 29 I C 2.520 178.646 176.117 0.015 0.000 1.085 29 I CA 1.308 62.622 61.300 0.024 0.000 1.347 29 I CB -0.237 37.773 38.000 0.017 0.000 1.044 29 I HN 0.356 nan 8.210 nan 0.000 0.408 30 S N 0.945 116.649 115.700 0.007 0.000 2.465 30 S HA -0.124 4.352 4.470 0.010 0.000 0.241 30 S C 1.833 176.441 174.600 0.014 0.000 1.000 30 S CA 0.928 59.133 58.200 0.009 0.000 0.964 30 S CB -0.763 62.439 63.200 0.003 0.000 0.763 30 S HN 0.445 nan 8.310 nan 0.000 0.512 31 L N -0.330 120.901 121.223 0.014 0.000 2.313 31 L HA 0.240 4.586 4.340 0.010 0.000 0.214 31 L C 1.874 178.752 176.870 0.013 0.000 1.119 31 L CA 0.848 55.697 54.840 0.014 0.000 0.809 31 L CB -0.157 41.910 42.059 0.013 0.000 0.933 31 L HN 0.351 nan 8.230 nan 0.000 0.449 32 L N -1.366 119.868 121.223 0.018 0.000 3.039 32 L HA 0.058 4.403 4.340 0.010 0.000 0.269 32 L C 1.672 178.560 176.870 0.029 0.000 1.169 32 L CA -0.174 54.679 54.840 0.021 0.000 0.986 32 L CB 0.098 42.172 42.059 0.026 0.000 1.377 32 L HN 0.181 nan 8.230 nan 0.000 0.575 33 D N 2.140 122.554 120.400 0.023 0.000 2.095 33 D HA -0.143 4.503 4.640 0.010 0.000 0.192 33 D C 1.080 177.392 176.300 0.021 0.000 0.990 33 D CA 1.212 55.224 54.000 0.020 0.000 0.836 33 D CB -0.281 40.528 40.800 0.015 0.000 0.979 33 D HN 0.104 nan 8.370 nan 0.000 0.447 34 A N -0.023 122.810 122.820 0.022 0.000 2.407 34 A HA 0.128 4.454 4.320 0.010 0.000 0.248 34 A C 1.331 178.928 177.584 0.022 0.000 1.082 34 A CA 0.271 52.319 52.037 0.018 0.000 0.785 34 A CB 0.277 19.295 19.000 0.029 0.000 1.020 34 A HN 0.386 nan 8.150 nan 0.000 0.489 35 Q N 1.002 120.789 119.800 -0.022 0.000 2.242 35 Q HA -0.230 4.115 4.340 0.010 0.000 0.211 35 Q C 1.602 177.634 176.000 0.053 0.000 0.992 35 Q CA 2.294 58.054 55.803 -0.071 0.000 0.889 35 Q CB -0.146 28.383 28.738 -0.348 0.000 0.913 35 Q HN 0.948 nan 8.270 nan 0.000 0.422 36 S N -1.322 114.442 115.700 0.107 0.000 2.597 36 S HA 0.463 4.939 4.470 0.010 0.000 0.224 36 S C 0.373 175.044 174.600 0.118 0.000 0.955 36 S CA -0.136 58.185 58.200 0.203 0.000 0.933 36 S CB 0.532 63.881 63.200 0.248 0.000 0.788 36 S HN 0.432 nan 8.310 nan 0.000 0.488 37 A N 3.058 125.924 122.820 0.076 0.000 2.531 37 A HA 0.393 4.719 4.320 0.010 0.000 0.236 37 A C -0.772 176.836 177.584 0.040 0.000 1.062 37 A CA -1.014 51.052 52.037 0.048 0.000 0.760 37 A CB -0.187 18.832 19.000 0.032 0.000 0.995 37 A HN 0.279 nan 8.150 nan 0.000 0.501 38 P HA -0.159 nan 4.420 nan 0.000 0.216 38 P C 0.794 178.100 177.300 0.010 0.000 1.154 38 P CA 1.166 64.281 63.100 0.025 0.000 0.865 38 P CB 0.118 31.831 31.700 0.021 0.000 0.789 39 L N -2.658 118.564 121.223 -0.002 0.000 2.728 39 L HA 0.215 4.561 4.340 0.010 0.000 0.238 39 L C 0.946 177.774 176.870 -0.069 0.000 1.143 39 L CA -0.191 54.637 54.840 -0.020 0.000 0.937 39 L CB -0.731 41.324 42.059 -0.007 0.000 1.225 39 L HN -0.256 nan 8.230 nan 0.000 0.507 40 R N 1.200 121.649 120.500 -0.085 0.000 2.609 40 R HA 0.305 4.651 4.340 0.010 0.000 0.271 40 R C -0.851 175.226 176.300 -0.371 0.000 1.403 40 R CA 0.075 56.051 56.100 -0.206 0.000 1.138 40 R CB -0.408 29.838 30.300 -0.090 0.000 1.142 40 R HN 0.065 nan 8.270 nan 0.000 0.559 41 V N 1.070 120.721 119.914 -0.439 0.000 2.604 41 V HA 0.580 4.706 4.120 0.010 0.000 0.305 41 V C -1.151 174.623 176.094 -0.534 0.000 1.043 41 V CA -1.139 60.939 62.300 -0.371 0.000 0.888 41 V CB 1.550 33.313 31.823 -0.100 0.000 0.995 41 V HN 0.398 nan 8.190 nan 0.000 0.429 42 Y N 2.660 122.890 120.300 -0.117 0.000 2.328 42 Y HA 0.668 5.218 4.550 -0.001 0.000 0.337 42 Y C 0.323 176.185 175.900 -0.063 0.000 0.966 42 Y CA -0.974 57.004 58.100 -0.204 0.000 1.136 42 Y CB 1.871 40.067 38.460 -0.441 0.000 1.170 42 Y HN 0.575 nan 8.280 nan 0.000 0.470 43 V N 3.511 123.495 119.914 0.116 0.000 2.686 43 V HA 0.043 4.169 4.120 0.010 0.000 0.295 43 V C 0.782 176.918 176.094 0.070 0.000 1.055 43 V CA 0.083 62.435 62.300 0.088 0.000 1.050 43 V CB 1.653 33.534 31.823 0.097 0.000 0.984 43 V HN 0.993 nan 8.190 nan 0.000 0.482 44 E N 2.924 123.142 120.200 0.030 0.000 2.288 44 E HA 0.199 4.555 4.350 0.010 0.000 0.200 44 E C 0.490 177.088 176.600 -0.003 0.000 0.880 44 E CA 0.074 56.459 56.400 -0.025 0.000 0.971 44 E CB 0.707 30.392 29.700 -0.026 0.000 0.954 44 E HN 0.773 nan 8.360 nan 0.000 0.489 45 E N 0.342 120.566 120.200 0.041 0.000 2.354 45 E HA 0.294 4.649 4.350 0.010 0.000 0.283 45 E C -1.637 175.011 176.600 0.080 0.000 0.938 45 E CA -0.466 55.977 56.400 0.072 0.000 0.777 45 E CB 1.489 31.194 29.700 0.009 0.000 1.222 45 E HN 0.107 nan 8.360 nan 0.000 0.423 46 L N 3.930 125.254 121.223 0.169 0.000 2.282 46 L HA 0.487 4.833 4.340 0.010 0.000 0.288 46 L C -0.406 176.483 176.870 0.031 0.000 1.033 46 L CA -0.603 54.267 54.840 0.050 0.000 0.807 46 L CB 1.247 43.335 42.059 0.048 0.000 1.209 46 L HN 0.392 nan 8.230 nan 0.000 0.423 47 K N 4.400 124.783 120.400 -0.028 0.000 2.562 47 K HA 0.338 4.664 4.320 0.010 0.000 0.206 47 K C -2.586 173.988 176.600 -0.044 0.000 1.033 47 K CA -1.729 54.544 56.287 -0.024 0.000 1.029 47 K CB 0.903 33.388 32.500 -0.025 0.000 1.393 47 K HN 0.238 nan 8.250 nan 0.000 0.539 48 P HA -0.065 nan 4.420 nan 0.000 0.267 48 P C 0.180 177.476 177.300 -0.008 0.000 1.205 48 P CA -0.003 63.078 63.100 -0.033 0.000 0.765 48 P CB 0.700 32.396 31.700 -0.006 0.000 0.828 49 T N 1.093 115.647 114.554 0.000 0.000 2.868 49 T HA 0.230 4.585 4.350 0.010 0.000 0.292 49 T C -1.650 173.061 174.700 0.018 0.000 1.028 49 T CA -1.641 60.464 62.100 0.009 0.000 1.059 49 T CB -0.002 68.873 68.868 0.011 0.000 0.991 49 T HN 0.136 nan 8.240 nan 0.000 0.531 50 P HA -0.126 nan 4.420 nan 0.000 0.217 50 P C 1.218 178.530 177.300 0.020 0.000 1.148 50 P CA 1.151 64.259 63.100 0.013 0.000 0.828 50 P CB -0.041 31.664 31.700 0.008 0.000 0.783 51 E N -1.337 118.877 120.200 0.024 0.000 2.502 51 E HA 0.126 4.482 4.350 0.010 0.000 0.194 51 E C 1.083 177.711 176.600 0.047 0.000 1.062 51 E CA 0.729 57.146 56.400 0.029 0.000 0.867 51 E CB -0.710 29.005 29.700 0.025 0.000 0.888 51 E HN 0.215 nan 8.360 nan 0.000 0.510 52 G N 1.679 110.517 108.800 0.063 0.000 2.141 52 G HA2 -0.192 3.774 3.960 0.010 0.000 0.242 52 G HA3 -0.192 3.774 3.960 0.010 0.000 0.242 52 G C -0.322 174.693 174.900 0.192 0.000 0.982 52 G CA 0.120 45.288 45.100 0.113 0.000 0.662 52 G HN 0.292 nan 8.290 nan 0.000 0.527 53 D N -0.553 119.926 120.400 0.133 0.000 2.358 53 D HA 0.498 5.143 4.640 0.010 0.000 0.244 53 D C 0.248 176.563 176.300 0.026 0.000 1.163 53 D CA -0.052 54.033 54.000 0.142 0.000 0.945 53 D CB 1.613 42.460 40.800 0.078 0.000 1.152 53 D HN 0.197 nan 8.370 nan 0.000 0.451 54 L N 1.257 122.419 121.223 -0.102 0.000 2.345 54 L HA 0.215 4.561 4.340 0.010 0.000 0.274 54 L C -0.368 176.383 176.870 -0.199 0.000 0.999 54 L CA -0.345 54.317 54.840 -0.297 0.000 0.849 54 L CB 0.955 42.541 42.059 -0.789 0.000 1.220 54 L HN 0.184 nan 8.230 nan 0.000 0.422 55 E N 5.475 125.597 120.200 -0.130 0.000 2.289 55 E HA 0.380 4.736 4.350 0.010 0.000 0.278 55 E C -0.900 175.630 176.600 -0.117 0.000 1.032 55 E CA -0.157 56.185 56.400 -0.097 0.000 0.854 55 E CB 1.577 31.243 29.700 -0.056 0.000 1.046 55 E HN 0.503 nan 8.360 nan 0.000 0.409 56 I N 4.130 124.634 120.570 -0.111 0.000 2.410 56 I HA 0.216 4.392 4.170 0.010 0.000 0.286 56 I C -0.468 175.609 176.117 -0.067 0.000 1.009 56 I CA -0.497 60.732 61.300 -0.118 0.000 1.111 56 I CB 1.057 38.954 38.000 -0.172 0.000 1.262 56 I HN 0.282 nan 8.210 nan 0.000 0.443 57 L N 7.429 128.624 121.223 -0.046 0.000 2.276 57 L HA 0.524 4.870 4.340 0.010 0.000 0.286 57 L C -0.346 176.516 176.870 -0.013 0.000 1.061 57 L CA -0.547 54.278 54.840 -0.025 0.000 0.807 57 L CB 0.813 42.861 42.059 -0.018 0.000 1.177 57 L HN 0.433 nan 8.230 nan 0.000 0.429 58 L N 1.510 122.732 121.223 -0.001 0.000 2.397 58 L HA 0.632 4.977 4.340 0.010 0.000 0.251 58 L C -1.158 175.738 176.870 0.043 0.000 1.064 58 L CA -0.942 53.912 54.840 0.024 0.000 0.859 58 L CB 1.714 43.785 42.059 0.020 0.000 1.468 58 L HN 0.552 nan 8.230 nan 0.000 0.411 59 Q N 0.591 120.446 119.800 0.092 0.000 2.306 59 Q HA 0.730 5.076 4.340 0.010 0.000 0.265 59 Q C -1.108 175.007 176.000 0.192 0.000 1.022 59 Q CA -0.724 55.155 55.803 0.127 0.000 0.853 59 Q CB 2.720 31.544 28.738 0.142 0.000 1.327 59 Q HN 0.657 nan 8.270 nan 0.000 0.449 60 K N -0.535 119.965 120.400 0.168 0.000 2.551 60 K HA 0.300 4.626 4.320 0.010 0.000 0.269 60 K C -1.626 175.117 176.600 0.238 0.000 0.949 60 K CA -0.920 55.504 56.287 0.228 0.000 0.849 60 K CB 1.350 33.919 32.500 0.115 0.000 1.411 60 K HN 0.609 nan 8.250 nan 0.000 0.432 61 W N 3.568 124.935 121.300 0.111 0.000 2.446 61 W HA 0.083 4.761 4.660 0.030 0.000 0.316 61 W C -0.261 176.288 176.519 0.048 0.000 1.376 61 W CA 0.706 58.097 57.345 0.076 0.000 1.300 61 W CB 1.179 30.695 29.460 0.092 0.000 1.351 61 W HN 0.987 nan 8.180 nan 0.000 0.530 62 E N 2.235 122.348 120.200 -0.145 0.000 2.441 62 E HA -0.090 4.266 4.350 0.010 0.000 0.207 62 E C 1.228 177.758 176.600 -0.117 0.000 0.803 62 E CA -0.065 56.291 56.400 -0.072 0.000 1.240 62 E CB 0.528 30.196 29.700 -0.053 0.000 1.233 62 E HN 0.398 nan 8.360 nan 0.000 0.590 63 N N -0.397 118.141 118.700 -0.270 0.000 1.784 63 N HA 0.070 4.816 4.740 0.010 0.000 0.206 63 N C 0.610 176.000 175.510 -0.199 0.000 1.201 63 N CA 0.869 53.808 53.050 -0.185 0.000 1.029 63 N CB 0.383 38.768 38.487 -0.171 0.000 1.344 63 N HN 0.059 nan 8.380 nan 0.000 0.412 64 G N 0.550 109.211 108.800 -0.231 0.000 4.222 64 G HA2 0.291 4.257 3.960 0.010 0.000 0.301 64 G HA3 0.291 4.257 3.960 0.010 0.000 0.301 64 G C -0.769 173.752 174.900 -0.632 0.000 1.171 64 G CA -0.177 44.875 45.100 -0.080 0.000 0.937 64 G HN 0.652 nan 8.290 nan 0.000 0.557 65 E N -1.739 117.703 120.200 -1.264 0.000 2.356 65 E HA 0.405 4.761 4.350 0.010 0.000 0.275 65 E C -1.198 174.652 176.600 -1.250 0.000 0.904 65 E CA -1.038 54.679 56.400 -1.139 0.000 0.757 65 E CB 1.218 30.624 29.700 -0.490 0.000 1.232 65 E HN -0.062 nan 8.360 nan 0.000 0.442 66 c N 3.414 121.546 118.600 -0.780 0.000 2.345 66 c HA 0.696 5.272 4.570 0.010 0.000 0.349 66 c C 0.415 174.419 174.090 -0.144 0.000 1.130 66 c CA -0.072 56.122 56.329 -0.225 0.000 1.574 66 c CB -1.974 40.573 42.510 0.061 0.000 2.108 66 c HN 0.628 nan 8.230 nan 0.000 0.516 67 A N 6.681 129.429 122.820 -0.119 0.000 2.310 67 A HA 0.573 4.898 4.320 0.010 0.000 0.299 67 A C -0.142 177.431 177.584 -0.018 0.000 1.147 67 A CA -0.262 51.729 52.037 -0.077 0.000 0.818 67 A CB 0.514 19.463 19.000 -0.085 0.000 1.096 67 A HN 0.860 nan 8.150 nan 0.000 0.495 68 Q N 1.141 120.929 119.800 -0.020 0.000 2.340 68 Q HA 0.380 4.726 4.340 0.010 0.000 0.249 68 Q C -0.675 175.321 176.000 -0.006 0.000 0.957 68 Q CA 0.373 56.173 55.803 -0.005 0.000 0.882 68 Q CB 1.189 29.920 28.738 -0.012 0.000 1.235 68 Q HN 0.637 nan 8.270 nan 0.000 0.439 69 K N 1.151 121.551 120.400 0.001 0.000 2.469 69 K HA 0.401 4.726 4.320 0.010 0.000 0.254 69 K C -0.885 175.710 176.600 -0.009 0.000 0.939 69 K CA -0.663 55.621 56.287 -0.004 0.000 0.812 69 K CB 2.432 34.933 32.500 0.001 0.000 1.301 69 K HN 0.271 nan 8.250 nan 0.000 0.433 70 K N 3.978 124.370 120.400 -0.013 0.000 2.483 70 K HA 0.334 4.660 4.320 0.010 0.000 0.256 70 K C -0.959 175.628 176.600 -0.021 0.000 0.961 70 K CA -0.573 55.703 56.287 -0.019 0.000 0.873 70 K CB 0.722 33.211 32.500 -0.019 0.000 1.107 70 K HN 0.436 nan 8.250 nan 0.000 0.432 71 I N 5.214 125.766 120.570 -0.030 0.000 2.392 71 I HA 0.287 4.463 4.170 0.010 0.000 0.295 71 I C -0.087 176.005 176.117 -0.042 0.000 0.985 71 I CA -1.043 60.238 61.300 -0.031 0.000 1.221 71 I CB 1.321 39.301 38.000 -0.034 0.000 1.366 71 I HN 0.631 nan 8.210 nan 0.000 0.467 72 I N 6.215 126.769 120.570 -0.027 0.000 2.330 72 I HA 0.560 4.736 4.170 0.010 0.000 0.289 72 I C -0.114 175.997 176.117 -0.011 0.000 1.001 72 I CA -0.127 61.157 61.300 -0.026 0.000 1.193 72 I CB 1.214 39.208 38.000 -0.010 0.000 1.345 72 I HN 0.595 nan 8.210 nan 0.000 0.461 73 A N 6.867 129.671 122.820 -0.027 0.000 2.256 73 A HA 0.563 4.889 4.320 0.010 0.000 0.317 73 A C -0.243 177.422 177.584 0.135 0.000 1.318 73 A CA -0.564 51.493 52.037 0.033 0.000 0.894 73 A CB 0.077 19.057 19.000 -0.033 0.000 1.165 73 A HN 0.762 nan 8.150 nan 0.000 0.525 74 E N 2.067 122.358 120.200 0.152 0.000 2.331 74 E HA 0.238 4.593 4.350 0.010 0.000 0.272 74 E C -0.045 176.690 176.600 0.224 0.000 1.036 74 E CA -0.573 55.922 56.400 0.159 0.000 0.864 74 E CB 1.078 30.826 29.700 0.081 0.000 1.035 74 E HN 0.738 nan 8.360 nan 0.000 0.408 75 K N 0.709 121.226 120.400 0.195 0.000 2.336 75 K HA 0.122 4.448 4.320 0.010 0.000 0.262 75 K C 0.099 176.640 176.600 -0.099 0.000 0.992 75 K CA -0.210 56.069 56.287 -0.014 0.000 0.927 75 K CB 0.447 32.949 32.500 0.003 0.000 0.956 75 K HN 0.535 nan 8.250 nan 0.000 0.495 76 T N -1.613 112.806 114.554 -0.225 0.000 2.762 76 T HA 0.291 4.647 4.350 0.010 0.000 0.272 76 T C 0.625 175.241 174.700 -0.140 0.000 0.982 76 T CA -1.023 60.989 62.100 -0.147 0.000 1.013 76 T CB 1.104 69.887 68.868 -0.141 0.000 1.309 76 T HN 0.589 nan 8.240 nan 0.000 0.572 77 K N -0.366 119.976 120.400 -0.096 0.000 2.439 77 K HA 0.237 4.563 4.320 0.010 0.000 0.197 77 K C 0.111 176.659 176.600 -0.088 0.000 1.041 77 K CA 0.624 56.866 56.287 -0.076 0.000 0.970 77 K CB -0.392 32.079 32.500 -0.048 0.000 0.773 77 K HN 0.492 nan 8.250 nan 0.000 0.479 78 I N 1.488 121.985 120.570 -0.121 0.000 2.321 78 I HA 0.106 4.282 4.170 0.010 0.000 0.291 78 I C -1.849 174.153 176.117 -0.193 0.000 0.998 78 I CA -2.395 58.834 61.300 -0.118 0.000 1.227 78 I CB 1.526 39.468 38.000 -0.096 0.000 1.368 78 I HN -0.220 nan 8.210 nan 0.000 0.466 79 P HA -0.197 nan 4.420 nan 0.000 0.217 79 P C 1.092 178.299 177.300 -0.154 0.000 1.148 79 P CA 1.037 64.058 63.100 -0.131 0.000 0.828 79 P CB 0.295 31.981 31.700 -0.024 0.000 0.783 80 A N -1.594 121.175 122.820 -0.086 0.000 2.251 80 A HA 0.209 4.535 4.320 0.010 0.000 0.209 80 A C 0.524 178.113 177.584 0.010 0.000 1.187 80 A CA 0.345 52.399 52.037 0.029 0.000 0.823 80 A CB -0.161 18.874 19.000 0.059 0.000 0.846 80 A HN 0.040 nan 8.150 nan 0.000 0.486 81 V N 0.051 119.805 119.914 -0.267 0.000 2.588 81 V HA 0.622 4.748 4.120 0.010 0.000 0.304 81 V C -1.077 174.728 176.094 -0.482 0.000 1.042 81 V CA -0.535 61.658 62.300 -0.178 0.000 0.877 81 V CB 1.299 33.057 31.823 -0.107 0.000 0.996 81 V HN 0.310 nan 8.190 nan 0.000 0.425 82 F N 2.208 122.161 119.950 0.006 0.000 2.620 82 F HA 0.684 5.217 4.527 0.010 0.000 0.320 82 F C 0.002 175.804 175.800 0.003 0.000 1.069 82 F CA -0.946 57.053 58.000 -0.003 0.000 0.953 82 F CB 2.258 41.246 39.000 -0.019 0.000 1.322 82 F HN 0.224 nan 8.300 nan 0.000 0.479 83 K N 1.881 122.388 120.400 0.179 0.000 2.426 83 K HA 0.658 4.984 4.320 0.010 0.000 0.254 83 K C -1.526 175.127 176.600 0.088 0.000 0.936 83 K CA -0.391 55.955 56.287 0.098 0.000 0.801 83 K CB 1.476 34.008 32.500 0.054 0.000 1.139 83 K HN 0.539 nan 8.250 nan 0.000 0.424 84 I N 2.590 123.200 120.570 0.067 0.000 2.354 84 I HA 0.138 4.314 4.170 0.010 0.000 0.292 84 I C -0.242 175.895 176.117 0.034 0.000 0.989 84 I CA -0.782 60.545 61.300 0.045 0.000 1.188 84 I CB 1.490 39.512 38.000 0.037 0.000 1.342 84 I HN 0.547 nan 8.210 nan 0.000 0.457 85 D N 5.449 125.865 120.400 0.027 0.000 2.312 85 D HA 0.643 5.289 4.640 0.010 0.000 0.252 85 D C -0.461 175.849 176.300 0.017 0.000 1.150 85 D CA 0.327 54.340 54.000 0.021 0.000 0.870 85 D CB 1.137 41.947 40.800 0.018 0.000 1.153 85 D HN 0.697 nan 8.370 nan 0.000 0.457 86 A N 2.876 125.706 122.820 0.016 0.000 2.524 86 A HA 0.315 4.641 4.320 0.010 0.000 0.303 86 A C 0.402 177.994 177.584 0.012 0.000 1.195 86 A CA -0.565 51.480 52.037 0.014 0.000 0.651 86 A CB -0.116 18.893 19.000 0.016 0.000 1.323 86 A HN 0.476 nan 8.150 nan 0.000 0.479 87 L N 0.801 122.031 121.223 0.011 0.000 2.189 87 L HA -0.032 4.314 4.340 0.010 0.000 0.214 87 L C 0.336 177.213 176.870 0.011 0.000 1.097 87 L CA 1.834 56.680 54.840 0.010 0.000 0.764 87 L CB -0.667 41.397 42.059 0.009 0.000 0.900 87 L HN 0.622 nan 8.230 nan 0.000 0.436 88 N N -0.139 118.569 118.700 0.013 0.000 2.335 88 N HA 0.208 4.953 4.740 0.010 0.000 0.304 88 N C -0.999 174.522 175.510 0.017 0.000 1.135 88 N CA -0.643 52.415 53.050 0.014 0.000 0.817 88 N CB 1.245 39.741 38.487 0.015 0.000 1.294 88 N HN 0.044 nan 8.380 nan 0.000 0.497 89 E N 0.853 121.063 120.200 0.018 0.000 2.089 89 E HA 0.197 4.553 4.350 0.010 0.000 0.284 89 E C -1.050 175.566 176.600 0.026 0.000 1.023 89 E CA -0.385 56.028 56.400 0.021 0.000 0.819 89 E CB 0.340 30.051 29.700 0.018 0.000 1.076 89 E HN 0.351 nan 8.360 nan 0.000 0.396 90 N N 3.875 122.595 118.700 0.034 0.000 2.296 90 N HA 0.291 5.037 4.740 0.010 0.000 0.294 90 N C -1.153 174.391 175.510 0.057 0.000 1.033 90 N CA -0.676 52.399 53.050 0.042 0.000 0.839 90 N CB 1.832 40.344 38.487 0.042 0.000 1.395 90 N HN 0.270 nan 8.380 nan 0.000 0.479 91 K N 0.688 121.128 120.400 0.066 0.000 2.164 91 K HA 0.563 4.889 4.320 0.010 0.000 0.258 91 K C -0.603 176.071 176.600 0.123 0.000 0.951 91 K CA -0.845 55.494 56.287 0.087 0.000 0.844 91 K CB 2.262 34.802 32.500 0.067 0.000 1.099 91 K HN 0.125 nan 8.250 nan 0.000 0.435 92 V N 3.981 123.994 119.914 0.165 0.000 2.394 92 V HA 0.307 4.433 4.120 0.010 0.000 0.282 92 V C -0.739 175.504 176.094 0.249 0.000 1.031 92 V CA -0.884 61.541 62.300 0.209 0.000 0.881 92 V CB 0.874 32.778 31.823 0.136 0.000 0.982 92 V HN 0.505 nan 8.190 nan 0.000 0.451 93 L N 5.693 127.058 121.223 0.236 0.000 2.341 93 L HA 0.579 4.925 4.340 0.010 0.000 0.278 93 L C -0.215 176.790 176.870 0.225 0.000 1.005 93 L CA -0.422 54.540 54.840 0.204 0.000 0.818 93 L CB 1.860 43.997 42.059 0.130 0.000 1.259 93 L HN 0.330 nan 8.230 nan 0.000 0.418 94 V N 4.443 124.478 119.914 0.201 0.000 2.385 94 V HA 0.221 4.347 4.120 0.010 0.000 0.269 94 V C 1.124 177.286 176.094 0.113 0.000 1.043 94 V CA -0.223 62.168 62.300 0.153 0.000 0.906 94 V CB 1.143 33.038 31.823 0.121 0.000 0.995 94 V HN 0.692 nan 8.190 nan 0.000 0.467 95 L N 2.239 123.529 121.223 0.112 0.000 2.298 95 L HA 0.390 4.735 4.340 0.010 0.000 0.209 95 L C 0.396 177.314 176.870 0.081 0.000 1.084 95 L CA 0.693 55.589 54.840 0.093 0.000 0.816 95 L CB 0.172 42.292 42.059 0.102 0.000 0.967 95 L HN 0.696 nan 8.230 nan 0.000 0.460 96 D N -1.599 118.846 120.400 0.075 0.000 2.738 96 D HA 0.322 4.968 4.640 0.010 0.000 0.229 96 D C -1.180 175.088 176.300 -0.053 0.000 1.200 96 D CA -0.047 53.992 54.000 0.064 0.000 0.746 96 D CB 1.852 42.767 40.800 0.191 0.000 1.597 96 D HN -0.139 nan 8.370 nan 0.000 0.471 97 T N 0.788 115.166 114.554 -0.293 0.000 2.886 97 T HA 0.433 4.789 4.350 0.010 0.000 0.330 97 T C -1.281 172.926 174.700 -0.822 0.000 1.488 97 T CA -0.376 61.292 62.100 -0.720 0.000 1.054 97 T CB 1.141 69.641 68.868 -0.614 0.000 1.348 97 T HN 0.400 nan 8.240 nan 0.000 0.489 98 D N 1.302 121.160 120.400 -0.903 0.000 2.469 98 D HA 0.164 4.810 4.640 0.010 0.000 0.215 98 D C 0.699 176.903 176.300 -0.159 0.000 1.154 98 D CA -0.065 53.676 54.000 -0.433 0.000 0.832 98 D CB -0.243 40.455 40.800 -0.170 0.000 1.008 98 D HN 0.625 nan 8.370 nan 0.000 0.506 99 Y N -0.055 120.234 120.300 -0.018 0.000 2.865 99 Y HA -0.324 4.232 4.550 0.010 0.000 0.480 99 Y C 1.625 177.584 175.900 0.098 0.000 1.252 99 Y CA 1.525 59.693 58.100 0.114 0.000 2.596 99 Y CB -1.362 37.132 38.460 0.057 0.000 0.917 99 Y HN 0.105 nan 8.280 nan 0.000 0.522 100 K N 0.344 120.847 120.400 0.172 0.000 2.352 100 K HA 0.218 4.544 4.320 0.010 0.000 0.194 100 K C 1.367 177.988 176.600 0.036 0.000 1.038 100 K CA 0.856 57.184 56.287 0.069 0.000 1.023 100 K CB 0.449 32.997 32.500 0.080 0.000 0.840 100 K HN 0.507 nan 8.250 nan 0.000 0.519 101 K N -0.926 119.541 120.400 0.112 0.000 2.735 101 K HA 0.096 4.421 4.320 0.010 0.000 0.197 101 K C -0.146 176.682 176.600 0.380 0.000 1.468 101 K CA 0.066 56.467 56.287 0.190 0.000 1.109 101 K CB 0.922 33.562 32.500 0.233 0.000 1.732 101 K HN 0.019 nan 8.250 nan 0.000 0.541 102 Y N -0.126 120.363 120.300 0.316 0.000 2.553 102 Y HA 0.748 5.304 4.550 0.009 0.000 0.347 102 Y C -1.464 174.544 175.900 0.181 0.000 1.019 102 Y CA -1.379 56.905 58.100 0.308 0.000 1.032 102 Y CB 1.513 40.059 38.460 0.142 0.000 1.284 102 Y HN -0.076 nan 8.280 nan 0.000 0.466 103 L N 4.313 125.543 121.223 0.010 0.000 2.493 103 L HA 0.627 4.973 4.340 0.010 0.000 0.265 103 L C -2.072 174.808 176.870 0.017 0.000 0.954 103 L CA -0.763 53.926 54.840 -0.252 0.000 0.844 103 L CB 1.848 43.439 42.059 -0.780 0.000 1.302 103 L HN 0.831 nan 8.230 nan 0.000 0.405 104 L N 5.391 126.688 121.223 0.124 0.000 2.307 104 L HA 0.647 4.993 4.340 0.010 0.000 0.284 104 L C -0.740 176.244 176.870 0.190 0.000 1.023 104 L CA -0.587 54.350 54.840 0.162 0.000 0.810 104 L CB 1.366 43.573 42.059 0.246 0.000 1.231 104 L HN 0.582 nan 8.230 nan 0.000 0.423 105 F N 0.871 120.828 119.950 0.011 0.000 2.626 105 F HA 0.833 5.365 4.527 0.009 0.000 0.311 105 F C -0.975 174.858 175.800 0.055 0.000 1.088 105 F CA -1.026 56.978 58.000 0.006 0.000 0.949 105 F CB 1.224 40.184 39.000 -0.067 0.000 1.322 105 F HN 0.352 nan 8.300 nan 0.000 0.461 106 c N 2.916 121.578 118.600 0.103 0.000 2.667 106 c HA 0.812 5.388 4.570 0.010 0.000 0.323 106 c C -0.426 173.766 174.090 0.170 0.000 1.214 106 c CA -0.736 55.594 56.329 0.002 0.000 1.721 106 c CB 1.650 44.173 42.510 0.022 0.000 2.275 106 c HN 1.019 nan 8.230 nan 0.000 0.491 107 M N 3.086 122.742 119.600 0.093 0.000 2.253 107 M HA 0.529 5.014 4.480 0.010 0.000 0.314 107 M C -0.757 175.583 176.300 0.068 0.000 1.019 107 M CA 0.157 55.534 55.300 0.128 0.000 0.932 107 M CB 1.072 33.765 32.600 0.155 0.000 1.606 107 M HN 0.878 nan 8.290 nan 0.000 0.430 108 E N 3.051 123.291 120.200 0.067 0.000 2.293 108 E HA 0.487 4.843 4.350 0.010 0.000 0.270 108 E C -1.397 175.227 176.600 0.040 0.000 0.879 108 E CA -1.127 55.300 56.400 0.044 0.000 0.756 108 E CB 1.236 30.958 29.700 0.037 0.000 1.208 108 E HN 0.741 nan 8.360 nan 0.000 0.428 109 N N 1.595 120.313 118.700 0.030 0.000 2.364 109 N HA 0.091 4.837 4.740 0.010 0.000 0.264 109 N C -0.042 175.481 175.510 0.021 0.000 1.263 109 N CA -0.422 52.644 53.050 0.025 0.000 0.959 109 N CB 0.979 39.478 38.487 0.020 0.000 1.204 109 N HN 0.402 nan 8.380 nan 0.000 0.550 110 S N -1.370 114.341 115.700 0.018 0.000 2.421 110 S HA 0.254 4.730 4.470 0.010 0.000 0.224 110 S C 1.125 175.732 174.600 0.011 0.000 1.035 110 S CA 0.600 58.809 58.200 0.015 0.000 0.953 110 S CB -0.261 62.947 63.200 0.013 0.000 0.810 110 S HN 0.804 nan 8.310 nan 0.000 0.497 111 A N 1.058 123.884 122.820 0.010 0.000 2.538 111 A HA 0.514 4.840 4.320 0.010 0.000 0.214 111 A C 1.400 178.987 177.584 0.005 0.000 2.355 111 A CA 0.458 52.499 52.037 0.007 0.000 1.493 111 A CB 0.023 19.026 19.000 0.006 0.000 1.143 111 A HN 0.276 nan 8.150 nan 0.000 0.452 112 E N -0.781 119.421 120.200 0.004 0.000 2.537 112 E HA 0.068 4.424 4.350 0.010 0.000 0.191 112 E C -2.024 174.577 176.600 0.002 0.000 0.987 112 E CA -0.123 56.279 56.400 0.004 0.000 1.607 112 E CB -0.225 29.478 29.700 0.005 0.000 2.499 112 E HN 0.470 nan 8.360 nan 0.000 1.073 113 P HA 0.215 nan 4.420 nan 0.000 0.269 113 P C -0.858 176.442 177.300 -0.001 0.000 1.252 113 P CA 0.389 63.488 63.100 -0.001 0.000 0.780 113 P CB 0.486 32.185 31.700 -0.003 0.000 0.829 114 E N 0.491 120.692 120.200 0.001 0.000 7.516 114 E HA -0.160 4.196 4.350 0.010 0.000 0.417 114 E C -0.320 176.283 176.600 0.005 0.000 0.487 114 E CA 0.441 56.843 56.400 0.003 0.000 0.890 114 E CB -0.796 28.905 29.700 0.002 0.000 0.951 114 E HN 0.607 nan 8.360 nan 0.000 0.265 115 Q N 0.873 120.678 119.800 0.008 0.000 2.428 115 Q HA 0.267 4.612 4.340 0.010 0.000 0.276 115 Q C 0.523 176.531 176.000 0.012 0.000 1.059 115 Q CA 0.596 56.406 55.803 0.011 0.000 0.923 115 Q CB 0.532 29.278 28.738 0.013 0.000 1.283 115 Q HN 0.602 nan 8.270 nan 0.000 0.447 116 S N 1.464 117.172 115.700 0.013 0.000 2.578 116 S HA 0.814 5.290 4.470 0.010 0.000 0.301 116 S C -0.929 173.682 174.600 0.017 0.000 1.091 116 S CA -0.949 57.260 58.200 0.015 0.000 1.032 116 S CB 1.641 64.848 63.200 0.012 0.000 1.064 116 S HN 0.500 nan 8.310 nan 0.000 0.508 117 L N 0.471 121.704 121.223 0.016 0.000 2.549 117 L HA 0.860 5.206 4.340 0.010 0.000 0.259 117 L C -1.322 175.549 176.870 0.002 0.000 0.934 117 L CA -0.308 54.538 54.840 0.011 0.000 0.865 117 L CB 1.540 43.602 42.059 0.006 0.000 1.352 117 L HN 1.173 nan 8.230 nan 0.000 0.410 118 A N 3.223 126.037 122.820 -0.009 0.000 2.414 118 A HA 0.909 5.235 4.320 0.010 0.000 0.306 118 A C -1.192 176.339 177.584 -0.089 0.000 1.054 118 A CA -0.461 51.557 52.037 -0.033 0.000 0.724 118 A CB 1.503 20.486 19.000 -0.028 0.000 1.267 118 A HN 0.834 nan 8.150 nan 0.000 0.418 119 c N 0.625 119.172 118.600 -0.087 0.000 2.802 119 c HA 0.821 5.396 4.570 0.010 0.000 0.307 119 c C -0.311 173.729 174.090 -0.085 0.000 1.222 119 c CA -0.567 55.684 56.329 -0.130 0.000 1.580 119 c CB 1.644 44.174 42.510 0.033 0.000 2.119 119 c HN 0.932 nan 8.230 nan 0.000 0.479 120 Q N -0.024 119.522 119.800 -0.423 0.000 2.451 120 Q HA 0.506 4.851 4.340 0.010 0.000 0.281 120 Q C -1.302 174.324 176.000 -0.624 0.000 1.099 120 Q CA -0.460 55.056 55.803 -0.479 0.000 0.806 120 Q CB 2.427 30.889 28.738 -0.460 0.000 1.419 120 Q HN 0.797 nan 8.270 nan 0.000 0.427 121 C N 3.172 121.911 119.300 -0.935 0.000 2.239 121 C HA 0.547 5.012 4.460 0.010 0.000 0.323 121 C C -0.531 174.362 174.990 -0.162 0.000 1.205 121 C CA -0.353 58.282 59.018 -0.639 0.000 1.584 121 C CB -1.056 26.151 27.740 -0.889 0.000 2.201 121 C HN 0.638 nan 8.230 nan 0.000 0.475 122 L N 7.060 128.289 121.223 0.010 0.000 2.307 122 L HA 0.750 5.095 4.340 0.010 0.000 0.282 122 L C 0.128 177.223 176.870 0.375 0.000 1.051 122 L CA -0.316 54.629 54.840 0.175 0.000 0.804 122 L CB 1.577 43.606 42.059 -0.050 0.000 1.197 122 L HN 0.607 nan 8.230 nan 0.000 0.431 123 V N 0.410 120.645 119.914 0.536 0.000 3.040 123 V HA 0.545 4.670 4.120 0.010 0.000 0.312 123 V C 0.631 177.029 176.094 0.507 0.000 1.115 123 V CA -0.966 61.652 62.300 0.530 0.000 0.998 123 V CB 2.258 34.250 31.823 0.282 0.000 1.042 123 V HN 0.654 nan 8.190 nan 0.000 0.433 124 R N 0.928 121.557 120.500 0.215 0.000 2.189 124 R HA 0.136 4.482 4.340 0.010 0.000 0.218 124 R C 0.881 177.258 176.300 0.129 0.000 1.074 124 R CA 1.318 57.384 56.100 -0.057 0.000 0.991 124 R CB -0.402 29.765 30.300 -0.222 0.000 0.883 124 R HN 1.041 nan 8.270 nan 0.000 0.457 125 T N -2.161 112.418 114.554 0.043 0.000 2.896 125 T HA 0.410 4.766 4.350 0.010 0.000 0.297 125 T C -2.838 171.502 174.700 -0.600 0.000 1.108 125 T CA -2.044 59.936 62.100 -0.199 0.000 1.004 125 T CB 3.143 71.943 68.868 -0.113 0.000 1.159 125 T HN -0.178 nan 8.240 nan 0.000 0.499 126 P HA 0.408 nan 4.420 nan 0.000 0.225 126 P C -0.800 176.309 177.300 -0.318 0.000 1.813 126 P CA -0.026 62.623 63.100 -0.752 0.000 1.013 126 P CB -0.428 30.889 31.700 -0.639 0.000 1.961 127 E N -0.345 119.725 120.200 -0.217 0.000 2.340 127 E HA 0.311 4.667 4.350 0.010 0.000 0.273 127 E C -0.731 175.836 176.600 -0.057 0.000 0.891 127 E CA -1.239 55.097 56.400 -0.107 0.000 0.757 127 E CB 2.490 32.144 29.700 -0.077 0.000 1.231 127 E HN -0.154 nan 8.360 nan 0.000 0.439 128 V N 2.626 122.522 119.914 -0.030 0.000 2.403 128 V HA -0.002 4.124 4.120 0.010 0.000 0.265 128 V C -0.149 175.947 176.094 0.002 0.000 1.034 128 V CA 0.177 62.475 62.300 -0.004 0.000 1.036 128 V CB 0.185 32.007 31.823 -0.001 0.000 1.032 128 V HN 0.571 nan 8.190 nan 0.000 0.478 129 D N 4.122 124.530 120.400 0.015 0.000 2.411 129 D HA 0.138 4.784 4.640 0.010 0.000 0.225 129 D C 0.803 177.106 176.300 0.005 0.000 1.156 129 D CA -0.359 53.651 54.000 0.017 0.000 0.874 129 D CB 1.270 42.097 40.800 0.045 0.000 1.034 129 D HN 0.453 nan 8.370 nan 0.000 0.502 130 D N 2.853 123.253 120.400 -0.001 0.000 2.219 130 D HA -0.127 4.519 4.640 0.010 0.000 0.205 130 D C 1.239 177.527 176.300 -0.021 0.000 0.970 130 D CA 0.933 54.930 54.000 -0.005 0.000 0.851 130 D CB 0.477 41.274 40.800 -0.005 0.000 0.943 130 D HN 0.514 nan 8.370 nan 0.000 0.488 131 E N 0.667 120.846 120.200 -0.035 0.000 2.112 131 E HA 0.032 4.388 4.350 0.010 0.000 0.190 131 E C 2.042 178.549 176.600 -0.155 0.000 0.979 131 E CA 0.812 57.170 56.400 -0.070 0.000 0.814 131 E CB -0.227 29.441 29.700 -0.052 0.000 0.762 131 E HN 0.173 nan 8.360 nan 0.000 0.460 132 A N 0.765 123.480 122.820 -0.175 0.000 1.877 132 A HA -0.175 4.151 4.320 0.010 0.000 0.216 132 A C 2.172 179.683 177.584 -0.121 0.000 1.186 132 A CA 1.226 53.092 52.037 -0.284 0.000 0.620 132 A CB -0.788 18.160 19.000 -0.088 0.000 0.822 132 A HN 0.210 nan 8.150 nan 0.000 0.443 133 L N -1.034 120.174 121.223 -0.026 0.000 2.083 133 L HA -0.225 4.121 4.340 0.010 0.000 0.209 133 L C 2.610 179.527 176.870 0.079 0.000 1.083 133 L CA 1.735 56.616 54.840 0.068 0.000 0.752 133 L CB -0.531 41.563 42.059 0.058 0.000 0.899 133 L HN 0.481 nan 8.230 nan 0.000 0.433 134 E N 0.106 120.309 120.200 0.005 0.000 2.077 134 E HA -0.222 4.134 4.350 0.010 0.000 0.193 134 E C 2.214 178.803 176.600 -0.019 0.000 0.989 134 E CA 1.227 57.620 56.400 -0.012 0.000 0.800 134 E CB 0.125 29.805 29.700 -0.034 0.000 0.746 134 E HN 0.363 nan 8.360 nan 0.000 0.452 135 K N -0.218 120.149 120.400 -0.054 0.000 2.057 135 K HA -0.136 4.190 4.320 0.010 0.000 0.206 135 K C 1.970 178.596 176.600 0.044 0.000 1.050 135 K CA 0.931 57.185 56.287 -0.056 0.000 0.935 135 K CB -0.214 32.166 32.500 -0.200 0.000 0.715 135 K HN 0.069 nan 8.250 nan 0.000 0.439 136 F N 3.001 122.894 119.950 -0.094 0.000 2.095 136 F HA -0.258 4.272 4.527 0.006 0.000 0.298 136 F C 1.663 177.432 175.800 -0.053 0.000 1.104 136 F CA 1.688 59.655 58.000 -0.056 0.000 1.232 136 F CB -0.300 38.674 39.000 -0.043 0.000 0.987 136 F HN 0.035 nan 8.300 nan 0.000 0.475 137 D N 0.061 120.426 120.400 -0.057 0.000 2.178 137 D HA -0.138 4.507 4.640 0.010 0.000 0.201 137 D C 2.191 178.399 176.300 -0.153 0.000 0.980 137 D CA 0.896 54.793 54.000 -0.173 0.000 0.842 137 D CB -0.158 40.595 40.800 -0.078 0.000 0.948 137 D HN 0.217 nan 8.370 nan 0.000 0.472 138 K N 0.972 121.319 120.400 -0.089 0.000 2.025 138 K HA 0.010 4.335 4.320 0.010 0.000 0.207 138 K C 2.075 178.626 176.600 -0.083 0.000 1.049 138 K CA 0.892 57.137 56.287 -0.070 0.000 0.933 138 K CB -0.739 31.737 32.500 -0.039 0.000 0.714 138 K HN 0.065 nan 8.250 nan 0.000 0.438 139 A N 0.951 123.721 122.820 -0.084 0.000 1.940 139 A HA -0.133 4.192 4.320 0.010 0.000 0.219 139 A C 2.063 179.560 177.584 -0.145 0.000 1.176 139 A CA 1.263 53.251 52.037 -0.081 0.000 0.631 139 A CB -0.355 18.626 19.000 -0.031 0.000 0.814 139 A HN 0.125 nan 8.150 nan 0.000 0.446 140 L N -0.849 120.225 121.223 -0.249 0.000 2.341 140 L HA 0.073 4.419 4.340 0.010 0.000 0.214 140 L C 2.126 178.879 176.870 -0.195 0.000 1.115 140 L CA 1.603 56.269 54.840 -0.290 0.000 0.820 140 L CB -0.757 41.031 42.059 -0.452 0.000 0.944 140 L HN 0.357 nan 8.230 nan 0.000 0.452 141 K N -0.129 120.178 120.400 -0.155 0.000 2.113 141 K HA -0.133 4.193 4.320 0.010 0.000 0.208 141 K C 1.872 178.416 176.600 -0.094 0.000 1.047 141 K CA 1.383 57.601 56.287 -0.115 0.000 0.928 141 K CB -0.126 32.321 32.500 -0.088 0.000 0.716 141 K HN 0.298 nan 8.250 nan 0.000 0.446 142 A N 0.201 122.971 122.820 -0.083 0.000 2.239 142 A HA 0.110 4.436 4.320 0.010 0.000 0.209 142 A C 0.261 177.806 177.584 -0.064 0.000 1.171 142 A CA 0.483 52.483 52.037 -0.062 0.000 0.768 142 A CB -0.262 18.711 19.000 -0.046 0.000 0.790 142 A HN 0.168 nan 8.150 nan 0.000 0.478 143 L N -0.184 120.985 121.223 -0.089 0.000 2.354 143 L HA 0.379 4.725 4.340 0.010 0.000 0.269 143 L C -2.257 174.554 176.870 -0.100 0.000 1.005 143 L CA -2.153 52.637 54.840 -0.084 0.000 0.819 143 L CB 2.203 44.202 42.059 -0.100 0.000 1.311 143 L HN -0.061 nan 8.230 nan 0.000 0.423 144 P HA 0.129 nan 4.420 nan 0.000 0.220 144 P C -0.659 176.582 177.300 -0.099 0.000 1.806 144 P CA -0.301 62.764 63.100 -0.057 0.000 0.976 144 P CB 0.147 31.880 31.700 0.054 0.000 1.952 145 M N 1.230 120.695 119.600 -0.225 0.000 2.235 145 M HA 0.165 4.651 4.480 0.010 0.000 0.351 145 M C 0.773 176.813 176.300 -0.433 0.000 1.178 145 M CA -0.017 55.160 55.300 -0.204 0.000 1.143 145 M CB -0.154 32.334 32.600 -0.186 0.000 1.530 145 M HN 0.219 nan 8.290 nan 0.000 0.461 146 H N 1.032 120.077 119.070 -0.041 0.000 3.398 146 H HA 0.530 5.091 4.556 0.008 0.000 0.260 146 H C -0.616 174.695 175.328 -0.029 0.000 1.189 146 H CA -0.119 55.909 56.048 -0.033 0.000 1.145 146 H CB 1.169 30.916 29.762 -0.026 0.000 1.599 146 H HN 0.577 nan 8.280 nan 0.000 0.615 147 I N 0.527 121.126 120.570 0.048 0.000 2.656 147 I HA 0.432 4.608 4.170 0.010 0.000 0.292 147 I C -1.516 174.598 176.117 -0.004 0.000 1.144 147 I CA -0.972 60.340 61.300 0.020 0.000 1.038 147 I CB 1.890 39.909 38.000 0.032 0.000 1.244 147 I HN -0.023 nan 8.210 nan 0.000 0.420 148 R N 7.825 128.317 120.500 -0.012 0.000 2.574 148 R HA 0.681 5.027 4.340 0.010 0.000 0.288 148 R C -2.244 174.042 176.300 -0.023 0.000 1.004 148 R CA -0.631 55.469 56.100 0.001 0.000 0.895 148 R CB 1.731 32.023 30.300 -0.013 0.000 1.191 148 R HN 0.686 nan 8.270 nan 0.000 0.444 149 L N 2.387 123.593 121.223 -0.028 0.000 2.354 149 L HA 0.590 4.936 4.340 0.010 0.000 0.269 149 L C -0.460 176.262 176.870 -0.246 0.000 1.005 149 L CA -0.847 53.884 54.840 -0.181 0.000 0.819 149 L CB 2.283 44.223 42.059 -0.198 0.000 1.311 149 L HN 0.807 nan 8.230 nan 0.000 0.423 150 S N 0.867 116.307 115.700 -0.434 0.000 2.546 150 S HA 0.760 5.236 4.470 0.010 0.000 0.274 150 S C -1.264 173.028 174.600 -0.513 0.000 1.121 150 S CA -0.657 57.342 58.200 -0.335 0.000 0.887 150 S CB 1.680 64.832 63.200 -0.081 0.000 1.094 150 S HN 0.286 nan 8.310 nan 0.000 0.474 151 F N 2.246 122.252 119.950 0.092 0.000 2.522 151 F HA 0.568 5.094 4.527 -0.001 0.000 0.324 151 F C 0.543 176.347 175.800 0.006 0.000 1.077 151 F CA -0.681 57.363 58.000 0.072 0.000 0.944 151 F CB 1.698 40.780 39.000 0.136 0.000 1.175 151 F HN 0.849 nan 8.300 nan 0.000 0.468 152 N N 1.347 120.144 118.700 0.161 0.000 2.476 152 N HA 0.469 5.215 4.740 0.010 0.000 0.276 152 N C -2.566 172.955 175.510 0.018 0.000 1.204 152 N CA -2.095 50.990 53.050 0.059 0.000 0.974 152 N CB 0.512 39.019 38.487 0.033 0.000 1.204 152 N HN 0.109 nan 8.380 nan 0.000 0.543 153 P HA -0.086 nan 4.420 nan 0.000 0.218 153 P C 0.730 177.990 177.300 -0.066 0.000 1.148 153 P CA 1.544 64.601 63.100 -0.072 0.000 0.822 153 P CB 0.066 31.724 31.700 -0.069 0.000 0.784 154 T N -0.471 114.062 114.554 -0.035 0.000 2.674 154 T HA -0.191 4.165 4.350 0.010 0.000 0.265 154 T C 1.812 176.490 174.700 -0.037 0.000 1.039 154 T CA 1.386 63.470 62.100 -0.026 0.000 1.150 154 T CB -0.772 68.091 68.868 -0.009 0.000 0.864 154 T HN 0.300 nan 8.240 nan 0.000 0.427 155 Q N 0.556 120.338 119.800 -0.030 0.000 2.124 155 Q HA 0.028 4.374 4.340 0.010 0.000 0.202 155 Q C 2.364 178.208 176.000 -0.261 0.000 0.977 155 Q CA 1.032 56.795 55.803 -0.068 0.000 0.850 155 Q CB -0.439 28.338 28.738 0.066 0.000 0.901 155 Q HN 0.451 nan 8.270 nan 0.000 0.429 156 L N 0.717 121.776 121.223 -0.274 0.000 2.265 156 L HA -0.150 4.196 4.340 0.010 0.000 0.215 156 L C 1.901 178.755 176.870 -0.026 0.000 1.117 156 L CA 0.685 55.327 54.840 -0.329 0.000 0.782 156 L CB -0.167 41.788 42.059 -0.173 0.000 0.914 156 L HN 0.214 nan 8.230 nan 0.000 0.441 157 E N -0.541 119.648 120.200 -0.020 0.000 2.489 157 E HA 0.038 4.394 4.350 0.010 0.000 0.193 157 E C 0.476 177.088 176.600 0.019 0.000 1.057 157 E CA 0.250 56.683 56.400 0.055 0.000 0.866 157 E CB 0.337 30.056 29.700 0.032 0.000 0.916 157 E HN 0.292 nan 8.360 nan 0.000 0.500 158 E N 0.925 121.109 120.200 -0.027 0.000 2.222 158 E HA 0.171 4.527 4.350 0.010 0.000 0.267 158 E C -0.193 176.400 176.600 -0.012 0.000 0.963 158 E CA -0.574 55.819 56.400 -0.013 0.000 0.837 158 E CB 1.030 30.724 29.700 -0.010 0.000 1.183 158 E HN -0.033 nan 8.360 nan 0.000 0.403 159 Q N 0.616 120.418 119.800 0.003 0.000 2.274 159 Q HA 0.042 4.387 4.340 0.010 0.000 0.280 159 Q C 0.206 176.180 176.000 -0.044 0.000 1.047 159 Q CA 0.199 56.003 55.803 0.001 0.000 0.907 159 Q CB 0.235 28.995 28.738 0.036 0.000 1.171 159 Q HN 0.676 nan 8.270 nan 0.000 0.381 160 c N 2.837 121.309 118.600 -0.214 0.000 4.297 160 c HA -0.179 4.396 4.570 0.010 0.000 0.290 160 c C 0.248 173.886 174.090 -0.754 0.000 1.444 160 c CA 0.588 56.548 56.329 -0.616 0.000 1.982 160 c CB -2.657 39.886 42.510 0.054 0.000 1.276 160 c HN 1.067 nan 8.230 nan 0.000 0.797 161 H N -3.067 115.587 119.070 -0.692 0.000 2.862 161 H HA -0.146 4.416 4.556 0.010 0.000 0.290 161 H C 0.583 175.789 175.328 -0.202 0.000 1.211 161 H CA 1.242 56.988 56.048 -0.505 0.000 1.140 161 H CB -1.257 27.970 29.762 -0.891 0.000 1.341 161 H HN 0.572 nan 8.280 nan 0.000 0.392 162 I N 0.000 120.542 120.570 -0.047 0.000 2.984 162 I HA 0.000 4.176 4.170 0.010 0.000 0.288 162 I CA 0.000 61.286 61.300 -0.023 0.000 1.566 162 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 162 I HN 0.000 nan 8.210 nan 0.000 0.494