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 3n4x_1_C DATA FIRST_RESID 16 DATA SEQUENCE DSADLLVANL VNENFVLSEK LDTKATEIKQ LQKQIDSLNA QVKELKTQTS DATA SEQUENCE QQAENSEVIK DLYEYLCNVR VHKSYEDDSG LWFDISQGTH XXXXXXXXSI DATA SEQUENCE MDYKLGFVKG XXXVTEVIYA PVLKQRSTEE LYSLQSKLPE YLFETLSFPL DATA SEQUENCE SSLNQFYNKI AKSL 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 16 D HA 0.000 nan 4.640 nan 0.000 0.175 16 D C 0.000 176.300 176.300 0.000 0.000 2.045 16 D CA 0.000 54.000 54.000 -0.001 0.000 0.868 16 D CB 0.000 40.800 40.800 -0.000 0.000 0.688 17 S N 0.299 115.999 115.700 0.000 0.000 2.359 17 S HA 0.112 4.583 4.470 0.000 0.000 0.224 17 S C 2.575 177.176 174.600 0.001 0.000 1.035 17 S CA 2.842 61.042 58.200 0.001 0.000 1.018 17 S CB -0.733 62.468 63.200 0.001 0.000 0.876 17 S HN 1.615 nan 8.310 nan 0.000 0.448 18 A N 2.485 125.306 122.820 0.001 0.000 1.858 18 A HA -0.136 4.184 4.320 0.000 0.000 0.216 18 A C 1.956 179.541 177.584 0.002 0.000 1.190 18 A CA 1.828 53.866 52.037 0.002 0.000 0.617 18 A CB -0.918 18.083 19.000 0.001 0.000 0.827 18 A HN 0.438 nan 8.150 nan 0.000 0.443 19 D N -0.083 120.318 120.400 0.001 0.000 2.103 19 D HA -0.048 4.592 4.640 0.000 0.000 0.199 19 D C 2.009 178.309 176.300 0.001 0.000 0.978 19 D CA 0.693 54.693 54.000 0.001 0.000 0.829 19 D CB -0.378 40.422 40.800 -0.001 0.000 0.981 19 D HN 0.369 nan 8.370 nan 0.000 0.464 20 L N 0.272 121.496 121.223 0.001 0.000 2.021 20 L HA -0.211 4.129 4.340 0.000 0.000 0.215 20 L C 2.250 179.122 176.870 0.003 0.000 1.074 20 L CA 0.807 55.648 54.840 0.001 0.000 0.760 20 L CB -0.410 41.649 42.059 0.001 0.000 0.889 20 L HN 0.156 nan 8.230 nan 0.000 0.433 21 L N -0.800 120.425 121.223 0.004 0.000 2.017 21 L HA -0.180 4.160 4.340 0.000 0.000 0.208 21 L C 2.595 179.470 176.870 0.007 0.000 1.073 21 L CA 1.495 56.338 54.840 0.005 0.000 0.745 21 L CB -1.400 40.662 42.059 0.005 0.000 0.894 21 L HN 0.127 nan 8.230 nan 0.000 0.432 22 V N 0.286 120.204 119.914 0.006 0.000 2.332 22 V HA -0.276 3.844 4.120 0.000 0.000 0.248 22 V C 2.675 178.775 176.094 0.009 0.000 1.055 22 V CA 1.764 64.069 62.300 0.008 0.000 1.038 22 V CB -0.387 31.439 31.823 0.006 0.000 0.651 22 V HN 0.442 nan 8.190 nan 0.000 0.450 23 A N 0.017 122.841 122.820 0.006 0.000 1.972 23 A HA -0.207 4.113 4.320 0.000 0.000 0.219 23 A C 1.926 179.515 177.584 0.009 0.000 1.169 23 A CA 1.989 54.028 52.037 0.004 0.000 0.635 23 A CB -0.706 18.294 19.000 -0.001 0.000 0.810 23 A HN 0.670 nan 8.150 nan 0.000 0.446 24 N N -0.057 118.649 118.700 0.010 0.000 2.270 24 N HA -0.002 4.738 4.740 0.000 0.000 0.181 24 N C 1.590 177.114 175.510 0.023 0.000 1.016 24 N CA 0.729 53.788 53.050 0.015 0.000 0.870 24 N CB -0.414 38.080 38.487 0.012 0.000 0.979 24 N HN 0.479 nan 8.380 nan 0.000 0.431 25 L N 0.420 121.656 121.223 0.021 0.000 2.017 25 L HA -0.147 4.194 4.340 0.000 0.000 0.208 25 L C 2.024 178.917 176.870 0.038 0.000 1.073 25 L CA 0.966 55.822 54.840 0.026 0.000 0.745 25 L CB -0.391 41.681 42.059 0.020 0.000 0.894 25 L HN -0.016 nan 8.230 nan 0.000 0.432 26 V N 0.136 120.072 119.914 0.036 0.000 2.282 26 V HA -0.340 3.780 4.120 0.000 0.000 0.249 26 V C 2.274 178.414 176.094 0.077 0.000 1.057 26 V CA 2.222 64.552 62.300 0.049 0.000 1.032 26 V CB -0.825 31.015 31.823 0.029 0.000 0.645 26 V HN 0.528 nan 8.190 nan 0.000 0.447 27 N N 0.351 119.086 118.700 0.057 0.000 2.061 27 N HA -0.248 4.492 4.740 0.000 0.000 0.193 27 N C 1.941 177.524 175.510 0.122 0.000 1.030 27 N CA 2.200 55.296 53.050 0.077 0.000 0.856 27 N CB -0.256 38.256 38.487 0.042 0.000 1.023 27 N HN 0.653 nan 8.380 nan 0.000 0.424 28 E N -0.696 119.553 120.200 0.080 0.000 2.150 28 E HA -0.118 4.232 4.350 0.000 0.000 0.193 28 E C 1.192 177.832 176.600 0.068 0.000 0.985 28 E CA 0.856 57.297 56.400 0.067 0.000 0.814 28 E CB -0.048 29.676 29.700 0.040 0.000 0.752 28 E HN 0.344 nan 8.360 nan 0.000 0.466 29 N N -0.181 118.565 118.700 0.078 0.000 2.309 29 N HA -0.118 4.623 4.740 0.000 0.000 0.182 29 N C 1.300 176.861 175.510 0.086 0.000 1.018 29 N CA 0.652 53.740 53.050 0.065 0.000 0.876 29 N CB -0.292 38.231 38.487 0.060 0.000 0.972 29 N HN 0.217 nan 8.380 nan 0.000 0.434 30 F N 0.979 120.929 119.950 0.000 0.000 2.060 30 F HA -0.086 4.441 4.527 0.000 0.000 0.295 30 F C 2.283 178.083 175.800 0.000 0.000 1.120 30 F CA 0.846 58.846 58.000 0.000 0.000 1.205 30 F CB -0.765 38.235 39.000 0.000 0.000 0.986 30 F HN -0.164 nan 8.300 nan 0.000 0.470 31 V N 1.194 121.147 119.914 0.064 0.000 2.317 31 V HA -0.328 3.793 4.120 0.000 0.000 0.251 31 V C 2.379 178.396 176.094 -0.128 0.000 1.065 31 V CA 2.267 64.542 62.300 -0.042 0.000 1.049 31 V CB -0.537 31.321 31.823 0.059 0.000 0.651 31 V HN 0.462 nan 8.190 nan 0.000 0.450 32 L N -0.014 121.158 121.223 -0.085 0.000 2.027 32 L HA -0.139 4.201 4.340 0.000 0.000 0.206 32 L C 2.693 179.486 176.870 -0.128 0.000 1.074 32 L CA 2.015 56.807 54.840 -0.080 0.000 0.745 32 L CB -0.718 41.316 42.059 -0.042 0.000 0.898 32 L HN 0.557 nan 8.230 nan 0.000 0.433 33 S N -0.025 115.567 115.700 -0.180 0.000 2.382 33 S HA -0.231 4.239 4.470 0.000 0.000 0.228 33 S C 1.636 176.082 174.600 -0.256 0.000 1.027 33 S CA 1.433 59.514 58.200 -0.199 0.000 0.991 33 S CB -0.513 62.574 63.200 -0.188 0.000 0.823 33 S HN 0.649 nan 8.310 nan 0.000 0.469 34 E N 2.020 121.982 120.200 -0.398 0.000 2.046 34 E HA -0.089 4.262 4.350 0.000 0.000 0.190 34 E C 2.026 178.524 176.600 -0.170 0.000 0.982 34 E CA 0.794 57.003 56.400 -0.320 0.000 0.800 34 E CB -0.343 29.106 29.700 -0.418 0.000 0.756 34 E HN 0.409 nan 8.360 nan 0.000 0.449 35 K N 0.638 120.952 120.400 -0.144 0.000 2.057 35 K HA -0.092 4.229 4.320 0.000 0.000 0.207 35 K C 2.355 178.914 176.600 -0.069 0.000 1.049 35 K CA 1.302 57.539 56.287 -0.083 0.000 0.931 35 K CB -0.231 32.231 32.500 -0.062 0.000 0.714 35 K HN 0.200 nan 8.250 nan 0.000 0.440 36 L N 0.970 122.146 121.223 -0.078 0.000 2.083 36 L HA -0.213 4.127 4.340 0.000 0.000 0.209 36 L C 2.065 178.901 176.870 -0.057 0.000 1.083 36 L CA 1.746 56.550 54.840 -0.060 0.000 0.752 36 L CB -0.257 41.766 42.059 -0.059 0.000 0.899 36 L HN 0.148 nan 8.230 nan 0.000 0.433 37 D N -0.557 119.798 120.400 -0.074 0.000 2.144 37 D HA -0.207 4.433 4.640 0.000 0.000 0.200 37 D C 2.196 178.468 176.300 -0.046 0.000 0.978 37 D CA 1.756 55.719 54.000 -0.061 0.000 0.833 37 D CB -0.055 40.699 40.800 -0.075 0.000 0.961 37 D HN 0.543 nan 8.370 nan 0.000 0.470 38 T N -2.043 112.481 114.554 -0.050 0.000 2.962 38 T HA -0.076 4.274 4.350 0.000 0.000 0.270 38 T C 1.910 176.594 174.700 -0.027 0.000 1.088 38 T CA 0.919 62.998 62.100 -0.035 0.000 1.127 38 T CB -0.142 68.706 68.868 -0.034 0.000 0.883 38 T HN 0.064 nan 8.240 nan 0.000 0.493 39 K N 0.760 121.142 120.400 -0.030 0.000 2.076 39 K HA 0.283 4.603 4.320 0.000 0.000 0.204 39 K C 2.754 179.342 176.600 -0.020 0.000 1.051 39 K CA 0.855 57.128 56.287 -0.023 0.000 0.949 39 K CB -0.405 32.081 32.500 -0.023 0.000 0.726 39 K HN 0.428 nan 8.250 nan 0.000 0.443 40 A N 0.692 123.499 122.820 -0.023 0.000 2.076 40 A HA -0.189 4.132 4.320 0.000 0.000 0.220 40 A C 2.112 179.687 177.584 -0.015 0.000 1.160 40 A CA 2.165 54.191 52.037 -0.019 0.000 0.653 40 A CB -0.707 18.281 19.000 -0.021 0.000 0.801 40 A HN 0.318 nan 8.150 nan 0.000 0.455 41 T N -1.058 113.487 114.554 -0.016 0.000 2.894 41 T HA -0.041 4.309 4.350 0.000 0.000 0.258 41 T C 1.703 176.397 174.700 -0.010 0.000 1.043 41 T CA 1.334 63.427 62.100 -0.012 0.000 1.141 41 T CB -0.211 68.650 68.868 -0.012 0.000 0.873 41 T HN 0.649 nan 8.240 nan 0.000 0.449 42 E N 0.520 120.713 120.200 -0.011 0.000 2.204 42 E HA -0.048 4.302 4.350 0.000 0.000 0.194 42 E C 2.021 178.616 176.600 -0.008 0.000 0.989 42 E CA 0.693 57.087 56.400 -0.009 0.000 0.824 42 E CB 0.016 29.710 29.700 -0.010 0.000 0.756 42 E HN 0.450 nan 8.360 nan 0.000 0.477 43 I N 1.210 121.774 120.570 -0.009 0.000 2.277 43 I HA -0.190 3.980 4.170 0.000 0.000 0.243 43 I C 2.146 178.259 176.117 -0.007 0.000 1.094 43 I CA 1.071 62.366 61.300 -0.008 0.000 1.393 43 I CB -0.776 37.219 38.000 -0.009 0.000 1.078 43 I HN 0.032 nan 8.210 nan 0.000 0.417 44 K N 1.065 121.461 120.400 -0.007 0.000 2.063 44 K HA -0.236 4.085 4.320 0.000 0.000 0.208 44 K C 2.030 178.627 176.600 -0.005 0.000 1.048 44 K CA 1.685 57.969 56.287 -0.006 0.000 0.928 44 K CB -0.424 32.073 32.500 -0.006 0.000 0.713 44 K HN 0.589 nan 8.250 nan 0.000 0.442 45 Q N 0.737 120.534 119.800 -0.005 0.000 2.079 45 Q HA -0.098 4.242 4.340 0.000 0.000 0.200 45 Q C 2.171 178.169 176.000 -0.004 0.000 0.974 45 Q CA 1.088 56.889 55.803 -0.004 0.000 0.840 45 Q CB -0.303 28.432 28.738 -0.004 0.000 0.898 45 Q HN 0.203 nan 8.270 nan 0.000 0.430 46 L N 0.433 121.654 121.223 -0.004 0.000 2.027 46 L HA -0.196 4.144 4.340 0.000 0.000 0.206 46 L C 2.724 179.593 176.870 -0.003 0.000 1.074 46 L CA 1.785 56.623 54.840 -0.004 0.000 0.745 46 L CB -0.502 41.554 42.059 -0.004 0.000 0.898 46 L HN 0.446 nan 8.230 nan 0.000 0.433 47 Q N -0.358 119.440 119.800 -0.003 0.000 2.096 47 Q HA -0.271 4.069 4.340 0.000 0.000 0.204 47 Q C 2.118 178.117 176.000 -0.002 0.000 0.982 47 Q CA 1.553 57.354 55.803 -0.003 0.000 0.850 47 Q CB -0.129 28.607 28.738 -0.003 0.000 0.901 47 Q HN 0.165 nan 8.270 nan 0.000 0.422 48 K N 1.319 121.717 120.400 -0.002 0.000 2.025 48 K HA -0.178 4.142 4.320 0.000 0.000 0.207 48 K C 1.958 178.557 176.600 -0.001 0.000 1.049 48 K CA 1.580 57.866 56.287 -0.002 0.000 0.933 48 K CB -0.279 32.220 32.500 -0.002 0.000 0.714 48 K HN 0.166 nan 8.250 nan 0.000 0.438 49 Q N -0.018 119.781 119.800 -0.002 0.000 2.077 49 Q HA -0.168 4.172 4.340 0.000 0.000 0.206 49 Q C 2.071 178.070 176.000 -0.001 0.000 0.989 49 Q CA 2.203 58.005 55.803 -0.001 0.000 0.853 49 Q CB -0.198 28.539 28.738 -0.002 0.000 0.907 49 Q HN 0.404 nan 8.270 nan 0.000 0.418 50 I N 0.841 121.410 120.570 -0.001 0.000 2.163 50 I HA -0.310 3.860 4.170 0.000 0.000 0.243 50 I C 1.939 178.056 176.117 -0.001 0.000 1.085 50 I CA 1.341 62.640 61.300 -0.001 0.000 1.347 50 I CB -0.374 37.625 38.000 -0.001 0.000 1.044 50 I HN 0.188 nan 8.210 nan 0.000 0.408 51 D N 0.368 120.767 120.400 -0.001 0.000 2.123 51 D HA -0.176 4.465 4.640 0.000 0.000 0.196 51 D C 2.417 178.717 176.300 -0.000 0.000 0.992 51 D CA 1.828 55.828 54.000 -0.001 0.000 0.833 51 D CB -0.176 40.624 40.800 -0.001 0.000 0.954 51 D HN 0.357 nan 8.370 nan 0.000 0.455 52 S N -0.054 115.646 115.700 -0.000 0.000 2.356 52 S HA -0.115 4.356 4.470 0.000 0.000 0.223 52 S C 2.271 176.871 174.600 0.000 0.000 1.032 52 S CA 0.705 58.905 58.200 -0.000 0.000 1.005 52 S CB -0.592 62.608 63.200 -0.000 0.000 0.867 52 S HN 0.270 nan 8.310 nan 0.000 0.449 53 L N 1.509 122.732 121.223 0.000 0.000 2.046 53 L HA -0.122 4.218 4.340 0.000 0.000 0.208 53 L C 2.661 179.532 176.870 0.001 0.000 1.077 53 L CA 1.391 56.231 54.840 0.000 0.000 0.747 53 L CB -0.913 41.147 42.059 0.000 0.000 0.896 53 L HN 0.344 nan 8.230 nan 0.000 0.432 54 N N 0.404 119.104 118.700 0.000 0.000 2.069 54 N HA -0.173 4.567 4.740 0.000 0.000 0.191 54 N C 1.865 177.376 175.510 0.001 0.000 1.031 54 N CA 1.637 54.687 53.050 0.001 0.000 0.852 54 N CB -0.459 38.029 38.487 0.000 0.000 1.018 54 N HN 0.329 nan 8.380 nan 0.000 0.423 55 A N 1.398 124.219 122.820 0.001 0.000 1.841 55 A HA -0.223 4.097 4.320 0.000 0.000 0.216 55 A C 2.114 179.699 177.584 0.001 0.000 1.199 55 A CA 1.622 53.660 52.037 0.001 0.000 0.621 55 A CB -0.976 18.024 19.000 0.001 0.000 0.835 55 A HN 0.316 nan 8.150 nan 0.000 0.445 56 Q N -0.662 119.139 119.800 0.001 0.000 2.103 56 Q HA -0.234 4.106 4.340 0.000 0.000 0.213 56 Q C 2.233 178.233 176.000 0.002 0.000 1.008 56 Q CA 2.393 58.197 55.803 0.001 0.000 0.879 56 Q CB -0.600 28.139 28.738 0.001 0.000 0.946 56 Q HN 0.517 nan 8.270 nan 0.000 0.413 57 V N 1.714 121.629 119.914 0.002 0.000 2.255 57 V HA -0.305 3.815 4.120 0.000 0.000 0.247 57 V C 2.278 178.374 176.094 0.002 0.000 1.051 57 V CA 2.072 64.373 62.300 0.002 0.000 1.018 57 V CB -0.637 31.187 31.823 0.002 0.000 0.641 57 V HN 0.363 nan 8.190 nan 0.000 0.445 58 K N 0.296 120.697 120.400 0.002 0.000 2.032 58 K HA -0.222 4.098 4.320 0.000 0.000 0.209 58 K C 1.969 178.571 176.600 0.003 0.000 1.048 58 K CA 1.703 57.991 56.287 0.002 0.000 0.927 58 K CB -0.589 31.913 32.500 0.002 0.000 0.712 58 K HN 0.543 nan 8.250 nan 0.000 0.441 59 E N 0.662 120.864 120.200 0.002 0.000 2.150 59 E HA -0.134 4.216 4.350 0.000 0.000 0.193 59 E C 1.938 178.540 176.600 0.003 0.000 0.985 59 E CA 0.439 56.841 56.400 0.002 0.000 0.814 59 E CB -0.090 29.611 29.700 0.002 0.000 0.752 59 E HN 0.057 nan 8.360 nan 0.000 0.466 60 L N 1.332 122.557 121.223 0.003 0.000 2.201 60 L HA -0.123 4.217 4.340 0.000 0.000 0.212 60 L C 2.014 178.887 176.870 0.004 0.000 1.105 60 L CA 1.703 56.545 54.840 0.003 0.000 0.775 60 L CB -0.122 41.939 42.059 0.003 0.000 0.913 60 L HN -0.127 nan 8.230 nan 0.000 0.440 61 K N -1.325 119.077 120.400 0.004 0.000 2.116 61 K HA -0.107 4.213 4.320 0.000 0.000 0.203 61 K C 2.002 178.605 176.600 0.005 0.000 1.052 61 K CA 1.429 57.719 56.287 0.005 0.000 0.952 61 K CB -0.034 32.469 32.500 0.004 0.000 0.729 61 K HN 0.594 nan 8.250 nan 0.000 0.446 62 T N -1.194 113.363 114.554 0.005 0.000 2.770 62 T HA -0.209 4.141 4.350 0.000 0.000 0.263 62 T C 1.991 176.694 174.700 0.005 0.000 1.039 62 T CA 1.237 63.340 62.100 0.005 0.000 1.142 62 T CB -0.329 68.542 68.868 0.004 0.000 0.868 62 T HN 0.360 nan 8.240 nan 0.000 0.435 63 Q N 0.624 120.427 119.800 0.005 0.000 2.124 63 Q HA -0.157 4.183 4.340 0.000 0.000 0.202 63 Q C 2.424 178.428 176.000 0.006 0.000 0.977 63 Q CA 2.002 57.808 55.803 0.005 0.000 0.850 63 Q CB -0.709 28.032 28.738 0.004 0.000 0.901 63 Q HN 0.565 nan 8.270 nan 0.000 0.429 64 T N -0.577 113.980 114.554 0.006 0.000 2.857 64 T HA -0.115 4.235 4.350 0.000 0.000 0.266 64 T C 1.918 176.623 174.700 0.009 0.000 1.048 64 T CA 1.597 63.701 62.100 0.007 0.000 1.139 64 T CB -0.355 68.517 68.868 0.007 0.000 0.874 64 T HN 0.451 nan 8.240 nan 0.000 0.455 65 S N -0.342 115.363 115.700 0.008 0.000 2.428 65 S HA -0.051 4.419 4.470 0.000 0.000 0.230 65 S C 2.145 176.751 174.600 0.010 0.000 1.014 65 S CA 1.386 59.592 58.200 0.009 0.000 0.957 65 S CB -0.410 62.795 63.200 0.009 0.000 0.784 65 S HN 0.674 nan 8.310 nan 0.000 0.499 66 Q N -0.231 119.575 119.800 0.009 0.000 2.212 66 Q HA -0.044 4.296 4.340 0.000 0.000 0.199 66 Q C 2.215 178.221 176.000 0.011 0.000 0.950 66 Q CA 1.158 56.967 55.803 0.009 0.000 0.863 66 Q CB -0.134 28.608 28.738 0.007 0.000 0.944 66 Q HN 0.644 nan 8.270 nan 0.000 0.465 67 Q N 0.351 120.157 119.800 0.011 0.000 2.119 67 Q HA -0.100 4.240 4.340 0.000 0.000 0.201 67 Q C 1.705 177.714 176.000 0.015 0.000 0.972 67 Q CA 1.814 57.624 55.803 0.012 0.000 0.847 67 Q CB -0.372 28.372 28.738 0.010 0.000 0.903 67 Q HN 0.390 nan 8.270 nan 0.000 0.433 68 A N 0.753 123.582 122.820 0.015 0.000 1.908 68 A HA -0.228 4.092 4.320 0.000 0.000 0.218 68 A C 1.956 179.552 177.584 0.021 0.000 1.181 68 A CA 1.738 53.785 52.037 0.018 0.000 0.627 68 A CB -0.673 18.337 19.000 0.017 0.000 0.818 68 A HN 0.481 nan 8.150 nan 0.000 0.445 69 E N 0.015 120.226 120.200 0.019 0.000 2.058 69 E HA -0.239 4.112 4.350 0.000 0.000 0.194 69 E C 1.893 178.508 176.600 0.024 0.000 0.997 69 E CA 1.532 57.945 56.400 0.021 0.000 0.801 69 E CB -0.588 29.121 29.700 0.016 0.000 0.746 69 E HN 0.675 nan 8.360 nan 0.000 0.450 70 N N 0.796 119.509 118.700 0.022 0.000 2.043 70 N HA -0.127 4.613 4.740 0.000 0.000 0.193 70 N C 1.871 177.404 175.510 0.038 0.000 1.037 70 N CA 1.782 54.847 53.050 0.026 0.000 0.851 70 N CB -0.310 38.190 38.487 0.021 0.000 1.027 70 N HN -0.090 nan 8.380 nan 0.000 0.422 71 S N 0.125 115.846 115.700 0.035 0.000 2.383 71 S HA -0.188 4.282 4.470 0.000 0.000 0.229 71 S C 1.705 176.336 174.600 0.051 0.000 1.030 71 S CA 1.230 59.455 58.200 0.041 0.000 1.002 71 S CB -0.414 62.801 63.200 0.026 0.000 0.829 71 S HN 0.516 nan 8.310 nan 0.000 0.467 72 E N 0.689 120.916 120.200 0.045 0.000 2.051 72 E HA -0.141 4.209 4.350 0.000 0.000 0.192 72 E C 2.012 178.654 176.600 0.070 0.000 0.991 72 E CA 1.295 57.727 56.400 0.053 0.000 0.799 72 E CB -0.122 29.605 29.700 0.044 0.000 0.748 72 E HN 0.284 nan 8.360 nan 0.000 0.449 73 V N 1.584 121.534 119.914 0.059 0.000 2.255 73 V HA -0.300 3.820 4.120 0.000 0.000 0.247 73 V C 2.487 178.632 176.094 0.086 0.000 1.051 73 V CA 1.922 64.257 62.300 0.058 0.000 1.018 73 V CB -0.396 31.447 31.823 0.033 0.000 0.641 73 V HN 0.369 nan 8.190 nan 0.000 0.445 74 I N -0.590 120.041 120.570 0.102 0.000 2.208 74 I HA -0.323 3.847 4.170 0.000 0.000 0.245 74 I C 2.584 178.890 176.117 0.315 0.000 1.097 74 I CA 1.907 63.310 61.300 0.172 0.000 1.363 74 I CB -0.470 37.652 38.000 0.202 0.000 1.051 74 I HN 0.303 nan 8.210 nan 0.000 0.413 75 K N 0.904 121.435 120.400 0.218 0.000 2.044 75 K HA -0.250 4.070 4.320 0.000 0.000 0.210 75 K C 1.667 178.396 176.600 0.215 0.000 1.049 75 K CA 2.103 58.497 56.287 0.179 0.000 0.927 75 K CB -0.064 32.475 32.500 0.065 0.000 0.713 75 K HN 0.278 nan 8.250 nan 0.000 0.443 76 D N 0.642 121.157 120.400 0.191 0.000 2.218 76 D HA -0.171 4.469 4.640 0.000 0.000 0.204 76 D C 1.823 178.338 176.300 0.359 0.000 0.976 76 D CA 0.706 54.860 54.000 0.257 0.000 0.853 76 D CB -0.150 40.802 40.800 0.252 0.000 0.939 76 D HN 0.172 nan 8.370 nan 0.000 0.481 77 L N -0.028 121.335 121.223 0.234 0.000 1.994 77 L HA -0.194 4.146 4.340 0.000 0.000 0.208 77 L C 2.119 179.053 176.870 0.107 0.000 1.071 77 L CA 1.612 56.525 54.840 0.122 0.000 0.745 77 L CB -0.944 41.068 42.059 -0.078 0.000 0.892 77 L HN -0.036 nan 8.230 nan 0.000 0.431 78 Y N 0.642 120.985 120.300 0.071 0.000 2.151 78 Y HA -0.279 4.271 4.550 0.000 0.000 0.284 78 Y C 2.522 178.440 175.900 0.030 0.000 1.166 78 Y CA 1.937 60.057 58.100 0.032 0.000 1.163 78 Y CB -0.560 37.895 38.460 -0.010 0.000 0.974 78 Y HN 0.374 nan 8.280 nan 0.000 0.511 79 E N -1.042 119.260 120.200 0.170 0.000 2.085 79 E HA -0.245 4.105 4.350 0.000 0.000 0.194 79 E C 1.675 178.234 176.600 -0.068 0.000 0.994 79 E CA 1.713 58.111 56.400 -0.003 0.000 0.801 79 E CB -0.428 29.190 29.700 -0.137 0.000 0.743 79 E HN 0.591 nan 8.360 nan 0.000 0.453 80 Y N -0.296 120.036 120.300 0.053 0.000 2.457 80 Y HA -0.042 4.508 4.550 0.000 0.000 0.292 80 Y C 1.966 177.881 175.900 0.025 0.000 1.125 80 Y CA 0.392 58.511 58.100 0.033 0.000 1.254 80 Y CB 0.211 38.679 38.460 0.012 0.000 1.012 80 Y HN 0.073 nan 8.280 nan 0.000 0.555 81 L N -2.238 119.069 121.223 0.141 0.000 2.470 81 L HA 0.153 4.493 4.340 0.000 0.000 0.219 81 L C 1.079 178.002 176.870 0.090 0.000 1.071 81 L CA 1.197 56.084 54.840 0.079 0.000 0.850 81 L CB 0.112 42.171 42.059 -0.000 0.000 1.040 81 L HN 0.106 nan 8.230 nan 0.000 0.475 82 C N 0.834 120.204 119.300 0.117 0.000 3.491 82 C HA 0.340 4.800 4.460 0.000 0.000 0.298 82 C C 0.693 175.799 174.990 0.192 0.000 1.424 82 C CA -0.431 58.692 59.018 0.174 0.000 1.772 82 C CB -1.001 26.829 27.740 0.150 0.000 2.447 82 C HN 0.653 nan 8.230 nan 0.000 0.670 83 N N 0.740 119.507 118.700 0.112 0.000 2.686 83 N HA -0.178 4.562 4.740 0.000 0.000 0.249 83 N C -0.516 175.051 175.510 0.095 0.000 1.082 83 N CA 1.251 54.345 53.050 0.073 0.000 0.725 83 N CB -1.226 37.297 38.487 0.061 0.000 1.009 83 N HN 0.546 nan 8.380 nan 0.000 0.545 84 V N -0.815 119.162 119.914 0.105 0.000 2.733 84 V HA 0.595 4.716 4.120 0.000 0.000 0.306 84 V C -0.619 175.477 176.094 0.003 0.000 1.084 84 V CA -0.944 61.407 62.300 0.085 0.000 0.905 84 V CB 2.432 34.356 31.823 0.168 0.000 1.010 84 V HN 0.285 nan 8.190 nan 0.000 0.424 85 R N 4.378 124.833 120.500 -0.075 0.000 2.621 85 R HA 0.738 5.079 4.340 0.000 0.000 0.292 85 R C -1.784 174.317 176.300 -0.331 0.000 0.969 85 R CA -0.566 55.411 56.100 -0.204 0.000 0.887 85 R CB 2.280 32.423 30.300 -0.262 0.000 1.180 85 R HN 0.600 nan 8.270 nan 0.000 0.450 86 V N 5.999 125.745 119.914 -0.280 0.000 2.353 86 V HA 0.130 4.251 4.120 0.000 0.000 0.264 86 V C 1.033 177.000 176.094 -0.212 0.000 1.049 86 V CA -0.355 61.831 62.300 -0.189 0.000 0.896 86 V CB 0.940 32.686 31.823 -0.128 0.000 1.025 86 V HN 0.849 nan 8.190 nan 0.000 0.475 87 H N 3.404 122.504 119.070 0.050 0.000 2.284 87 H HA 0.122 4.679 4.556 0.000 0.000 0.304 87 H C 0.707 176.076 175.328 0.068 0.000 1.069 87 H CA 1.115 57.197 56.048 0.057 0.000 1.327 87 H CB 0.527 30.328 29.762 0.064 0.000 1.387 87 H HN 0.488 nan 8.280 nan 0.000 0.498 88 K N -0.428 120.089 120.400 0.194 0.000 2.305 88 K HA 0.386 4.706 4.320 0.000 0.000 0.268 88 K C -0.907 175.641 176.600 -0.088 0.000 1.034 88 K CA -0.671 55.675 56.287 0.098 0.000 0.879 88 K CB 2.666 35.276 32.500 0.183 0.000 1.506 88 K HN 0.184 nan 8.250 nan 0.000 0.425 89 S N 0.166 115.721 115.700 -0.242 0.000 2.562 89 S HA 0.601 5.071 4.470 0.000 0.000 0.274 89 S C -1.621 172.715 174.600 -0.440 0.000 1.160 89 S CA -0.911 56.895 58.200 -0.658 0.000 0.933 89 S CB 0.406 63.295 63.200 -0.519 0.000 1.100 89 S HN 0.514 nan 8.310 nan 0.000 0.468 90 Y N 0.242 120.448 120.300 -0.157 0.000 2.570 90 Y HA 0.797 5.347 4.550 0.000 0.000 0.345 90 Y C 0.032 175.924 175.900 -0.014 0.000 1.014 90 Y CA -1.193 56.876 58.100 -0.053 0.000 1.063 90 Y CB 1.307 39.755 38.460 -0.020 0.000 1.272 90 Y HN 0.785 nan 8.280 nan 0.000 0.477 91 E N 2.026 122.326 120.200 0.166 0.000 2.675 91 E HA 0.147 4.498 4.350 0.000 0.000 0.236 91 E C -1.613 175.075 176.600 0.146 0.000 1.059 91 E CA -0.734 55.749 56.400 0.138 0.000 0.775 91 E CB 0.383 30.113 29.700 0.049 0.000 1.356 91 E HN 0.730 nan 8.360 nan 0.000 0.403 92 D N 4.184 124.705 120.400 0.202 0.000 2.470 92 D HA 0.064 4.704 4.640 0.000 0.000 0.226 92 D C 0.597 176.961 176.300 0.107 0.000 1.196 92 D CA -0.170 53.899 54.000 0.115 0.000 0.979 92 D CB 0.700 41.532 40.800 0.053 0.000 1.059 92 D HN 0.480 nan 8.370 nan 0.000 0.515 93 D N 1.495 121.939 120.400 0.073 0.000 4.450 93 D HA -0.282 4.358 4.640 0.000 0.000 0.209 93 D C -0.379 175.968 176.300 0.080 0.000 0.603 93 D CA 2.764 56.800 54.000 0.061 0.000 1.127 93 D CB -1.245 39.584 40.800 0.048 0.000 0.621 93 D HN 0.535 nan 8.370 nan 0.000 0.431 94 S N 0.713 116.470 115.700 0.095 0.000 2.399 94 S HA 0.587 5.057 4.470 0.000 0.000 0.301 94 S C 0.490 175.190 174.600 0.166 0.000 1.093 94 S CA 0.573 58.834 58.200 0.102 0.000 1.077 94 S CB 0.869 64.119 63.200 0.082 0.000 0.980 94 S HN 1.416 nan 8.310 nan 0.000 0.494 95 G N 2.171 111.049 108.800 0.130 0.000 2.911 95 G HA2 0.212 4.172 3.960 0.000 0.000 0.686 95 G HA3 0.212 4.172 3.960 0.000 0.000 0.686 95 G C -1.092 173.886 174.900 0.129 0.000 1.136 95 G CA -0.613 44.548 45.100 0.103 0.000 0.764 95 G HN 1.411 nan 8.290 nan 0.000 0.626 96 L N -1.092 120.093 121.223 -0.062 0.000 2.334 96 L HA 1.036 5.376 4.340 0.000 0.000 0.270 96 L C -0.373 176.263 176.870 -0.390 0.000 1.018 96 L CA -2.019 52.752 54.840 -0.116 0.000 0.811 96 L CB 0.888 42.806 42.059 -0.234 0.000 1.271 96 L HN 0.623 nan 8.230 nan 0.000 0.443 97 W N 0.624 121.612 121.300 -0.521 0.000 3.032 97 W HA 0.760 5.421 4.660 0.001 0.000 0.335 97 W C -1.496 174.366 176.519 -1.096 0.000 1.154 97 W CA -0.093 56.996 57.345 -0.425 0.000 1.204 97 W CB 1.924 31.392 29.460 0.012 0.000 1.416 97 W HN 0.233 nan 8.180 nan 0.000 0.521 98 F N 1.793 121.762 119.950 0.032 0.000 2.539 98 F HA 0.249 4.776 4.527 0.000 0.000 0.318 98 F C 0.232 176.104 175.800 0.120 0.000 1.135 98 F CA -1.038 56.927 58.000 -0.059 0.000 0.915 98 F CB 1.332 40.330 39.000 -0.004 0.000 1.176 98 F HN 0.074 nan 8.300 nan 0.000 0.440 99 D N 2.822 123.386 120.400 0.273 0.000 2.339 99 D HA 0.400 5.040 4.640 0.000 0.000 0.245 99 D C -0.663 175.786 176.300 0.249 0.000 1.115 99 D CA 0.243 54.420 54.000 0.296 0.000 0.917 99 D CB 0.950 41.919 40.800 0.282 0.000 1.192 99 D HN 0.223 nan 8.370 nan 0.000 0.428 100 I N 1.184 121.811 120.570 0.094 0.000 2.722 100 I HA 0.178 4.348 4.170 0.000 0.000 0.295 100 I C -0.589 175.446 176.117 -0.137 0.000 1.161 100 I CA -0.652 60.597 61.300 -0.084 0.000 1.032 100 I CB 1.789 39.547 38.000 -0.404 0.000 1.244 100 I HN 0.188 nan 8.210 nan 0.000 0.421 101 S N 5.110 120.811 115.700 0.001 0.000 2.707 101 S HA 0.487 4.958 4.470 0.000 0.000 0.312 101 S C -0.519 174.079 174.600 -0.002 0.000 1.116 101 S CA -0.553 57.667 58.200 0.034 0.000 1.078 101 S CB 1.904 65.266 63.200 0.269 0.000 0.997 101 S HN 0.594 nan 8.310 nan 0.000 0.477 102 Q N 1.684 121.483 119.800 -0.002 0.000 2.399 102 Q HA 0.765 5.105 4.340 0.000 0.000 0.276 102 Q C -0.159 175.864 176.000 0.038 0.000 1.098 102 Q CA -0.457 55.384 55.803 0.064 0.000 0.827 102 Q CB 1.905 30.741 28.738 0.163 0.000 1.386 102 Q HN 0.956 nan 8.270 nan 0.000 0.443 103 G N 0.643 109.457 108.800 0.023 0.000 2.354 103 G HA2 -0.062 3.899 3.960 0.000 0.000 0.582 103 G HA3 -0.062 3.899 3.960 0.000 0.000 0.582 103 G C -1.220 173.677 174.900 -0.005 0.000 1.316 103 G CA -0.371 44.724 45.100 -0.009 0.000 0.995 103 G HN 0.575 nan 8.290 nan 0.000 0.573 104 T N -0.957 113.591 114.554 -0.009 0.000 2.934 104 T HA 0.652 5.002 4.350 0.000 0.000 0.283 104 T C 0.390 175.099 174.700 0.015 0.000 1.005 104 T CA -0.035 62.077 62.100 0.019 0.000 1.041 104 T CB 0.939 69.818 68.868 0.018 0.000 1.042 104 T HN 0.662 nan 8.240 nan 0.000 0.505 115 I N 2.688 123.232 120.570 -0.043 0.000 2.499 115 I HA 0.562 4.732 4.170 0.000 0.000 0.288 115 I C -0.592 175.526 176.117 0.002 0.000 1.048 115 I CA -0.697 60.578 61.300 -0.042 0.000 1.062 115 I CB 2.021 39.964 38.000 -0.096 0.000 1.238 115 I HN 0.344 nan 8.210 nan 0.000 0.426 116 M N 6.583 126.205 119.600 0.036 0.000 2.114 116 M HA 0.446 4.927 4.480 0.000 0.000 0.332 116 M C -1.480 174.885 176.300 0.110 0.000 1.014 116 M CA -0.034 55.320 55.300 0.090 0.000 0.956 116 M CB 0.745 33.417 32.600 0.120 0.000 1.551 116 M HN 0.256 nan 8.290 nan 0.000 0.427 117 D N 5.414 125.861 120.400 0.078 0.000 2.256 117 D HA 0.503 5.143 4.640 0.000 0.000 0.250 117 D C -0.995 175.385 176.300 0.133 0.000 1.093 117 D CA 0.594 54.602 54.000 0.015 0.000 0.882 117 D CB 0.594 41.403 40.800 0.014 0.000 1.185 117 D HN 0.645 nan 8.370 nan 0.000 0.437 118 Y N -1.745 118.667 120.300 0.187 0.000 2.853 118 Y HA 0.520 5.070 4.550 0.000 0.000 0.326 118 Y C -1.187 174.851 175.900 0.229 0.000 1.384 118 Y CA -1.383 56.819 58.100 0.169 0.000 1.077 118 Y CB 1.041 39.653 38.460 0.254 0.000 1.395 118 Y HN 0.172 nan 8.280 nan 0.000 0.451 119 K N 1.665 122.398 120.400 0.555 0.000 2.385 119 K HA 0.802 5.122 4.320 0.000 0.000 0.248 119 K C -1.808 175.133 176.600 0.567 0.000 0.955 119 K CA -0.857 55.752 56.287 0.536 0.000 0.816 119 K CB 2.947 35.740 32.500 0.488 0.000 1.250 119 K HN 0.742 nan 8.250 nan 0.000 0.434 120 L N 1.265 122.809 121.223 0.535 0.000 2.362 120 L HA 0.542 4.882 4.340 0.000 0.000 0.275 120 L C -0.111 176.740 176.870 -0.032 0.000 0.998 120 L CA -0.870 54.107 54.840 0.229 0.000 0.820 120 L CB 2.250 44.496 42.059 0.313 0.000 1.270 120 L HN 0.978 nan 8.230 nan 0.000 0.415 121 G N 2.020 110.324 108.800 -0.826 0.000 2.416 121 G HA2 0.730 4.690 3.960 0.000 0.000 0.329 121 G HA3 0.730 4.690 3.960 0.000 0.000 0.329 121 G C -1.415 172.871 174.900 -1.023 0.000 1.173 121 G CA -0.304 43.785 45.100 -1.686 0.000 0.929 121 G HN 0.355 nan 8.290 nan 0.000 0.475 122 F N 1.359 120.901 119.950 -0.680 0.000 2.499 122 F HA 0.468 4.995 4.527 0.000 0.000 0.333 122 F C -0.079 175.566 175.800 -0.257 0.000 1.138 122 F CA -0.967 56.827 58.000 -0.343 0.000 0.945 122 F CB 2.647 41.542 39.000 -0.175 0.000 1.181 122 F HN 0.233 nan 8.300 nan 0.000 0.435 123 V N 3.123 122.995 119.914 -0.070 0.000 2.628 123 V HA 0.640 4.760 4.120 0.000 0.000 0.306 123 V C -0.621 175.471 176.094 -0.005 0.000 1.045 123 V CA -1.117 61.165 62.300 -0.029 0.000 0.905 123 V CB 2.053 33.853 31.823 -0.039 0.000 0.997 123 V HN 0.674 nan 8.190 nan 0.000 0.436 124 K N 1.966 122.373 120.400 0.011 0.000 2.502 124 K HA 0.871 5.192 4.320 0.000 0.000 0.257 124 K C -0.193 176.414 176.600 0.012 0.000 0.938 124 K CA -0.548 55.746 56.287 0.012 0.000 0.819 124 K CB 2.660 35.171 32.500 0.018 0.000 1.333 124 K HN 0.977 nan 8.250 nan 0.000 0.434 130 T N 1.673 116.229 114.554 0.004 0.000 2.853 130 T HA 0.933 5.284 4.350 0.000 0.000 0.311 130 T C -1.529 173.156 174.700 -0.025 0.000 1.307 130 T CA -0.785 61.318 62.100 0.006 0.000 1.019 130 T CB 2.512 71.400 68.868 0.035 0.000 1.264 130 T HN 0.772 nan 8.240 nan 0.000 0.497 131 E N 0.300 120.460 120.200 -0.066 0.000 2.407 131 E HA 0.640 4.990 4.350 0.000 0.000 0.279 131 E C -1.335 175.075 176.600 -0.317 0.000 1.012 131 E CA -0.646 55.663 56.400 -0.151 0.000 0.800 131 E CB 2.539 32.162 29.700 -0.128 0.000 1.276 131 E HN 0.603 nan 8.360 nan 0.000 0.452 132 V N 1.606 121.215 119.914 -0.509 0.000 2.960 132 V HA 0.618 4.738 4.120 0.000 0.000 0.315 132 V C -0.177 175.414 176.094 -0.838 0.000 1.087 132 V CA -0.732 61.044 62.300 -0.873 0.000 0.982 132 V CB 1.990 33.151 31.823 -1.104 0.000 1.039 132 V HN 0.511 nan 8.190 nan 0.000 0.437 133 I N 2.481 122.570 120.570 -0.801 0.000 2.512 133 I HA 0.369 4.539 4.170 0.000 0.000 0.287 133 I C -1.305 174.612 176.117 -0.335 0.000 1.069 133 I CA -0.582 60.427 61.300 -0.485 0.000 1.056 133 I CB 1.861 39.702 38.000 -0.264 0.000 1.229 133 I HN 0.665 nan 8.210 nan 0.000 0.429 134 Y N 6.581 126.666 120.300 -0.358 0.000 2.374 134 Y HA 0.780 5.330 4.550 0.000 0.000 0.322 134 Y C -0.285 175.625 175.900 0.017 0.000 1.275 134 Y CA -0.954 57.024 58.100 -0.202 0.000 1.307 134 Y CB 1.672 40.002 38.460 -0.217 0.000 1.282 134 Y HN 0.576 nan 8.280 nan 0.000 0.509 135 A N 4.893 127.206 122.820 -0.844 0.000 2.480 135 A HA 0.396 4.716 4.320 0.000 0.000 0.302 135 A C -3.081 174.235 177.584 -0.447 0.000 1.151 135 A CA -1.194 50.556 52.037 -0.478 0.000 0.907 135 A CB -0.200 18.778 19.000 -0.038 0.000 1.487 135 A HN 0.504 nan 8.150 nan 0.000 0.396 136 P HA 0.173 nan 4.420 nan 0.000 0.263 136 P C -0.261 177.034 177.300 -0.009 0.000 1.175 136 P CA 0.354 63.353 63.100 -0.168 0.000 0.761 136 P CB 0.778 32.441 31.700 -0.060 0.000 0.794 137 V N 5.488 125.448 119.914 0.078 0.000 2.325 137 V HA 0.211 4.331 4.120 0.000 0.000 0.280 137 V C 0.635 176.766 176.094 0.060 0.000 1.016 137 V CA -0.070 62.268 62.300 0.063 0.000 0.818 137 V CB 0.653 32.522 31.823 0.077 0.000 1.019 137 V HN 0.415 nan 8.190 nan 0.000 0.434 138 L N 3.543 124.796 121.223 0.050 0.000 3.289 138 L HA 0.354 4.694 4.340 0.000 0.000 0.291 138 L C 1.811 178.699 176.870 0.030 0.000 1.279 138 L CA -0.339 54.533 54.840 0.052 0.000 1.025 138 L CB 0.169 42.276 42.059 0.080 0.000 1.413 138 L HN 0.508 nan 8.230 nan 0.000 0.593 139 K N 2.408 122.817 120.400 0.015 0.000 2.163 139 K HA -0.189 4.131 4.320 0.000 0.000 0.210 139 K C 0.627 177.230 176.600 0.005 0.000 1.048 139 K CA 1.786 58.074 56.287 0.002 0.000 0.928 139 K CB 0.135 32.628 32.500 -0.012 0.000 0.716 139 K HN 0.604 nan 8.250 nan 0.000 0.459 140 Q N -0.862 118.943 119.800 0.009 0.000 2.263 140 Q HA 0.462 4.802 4.340 0.000 0.000 0.262 140 Q C -1.459 174.552 176.000 0.019 0.000 0.984 140 Q CA -1.008 54.801 55.803 0.011 0.000 0.813 140 Q CB 1.908 30.647 28.738 0.002 0.000 1.299 140 Q HN 0.072 nan 8.270 nan 0.000 0.428 141 R N 1.223 121.740 120.500 0.027 0.000 2.792 141 R HA 0.216 4.556 4.340 0.000 0.000 0.285 141 R C -1.415 174.912 176.300 0.044 0.000 1.207 141 R CA 0.034 56.155 56.100 0.036 0.000 1.091 141 R CB 1.757 32.085 30.300 0.047 0.000 1.263 141 R HN 0.800 nan 8.270 nan 0.000 0.403 142 S N 1.963 117.688 115.700 0.042 0.000 2.596 142 S HA -0.082 4.388 4.470 0.000 0.000 0.298 142 S C 1.633 176.277 174.600 0.073 0.000 1.255 142 S CA 0.560 58.788 58.200 0.048 0.000 1.083 142 S CB 0.945 64.169 63.200 0.040 0.000 0.837 142 S HN 0.783 nan 8.310 nan 0.000 0.499 143 T N 1.169 115.777 114.554 0.089 0.000 2.721 143 T HA -0.302 4.048 4.350 0.000 0.000 0.268 143 T C 1.530 176.353 174.700 0.204 0.000 1.038 143 T CA 1.663 63.858 62.100 0.157 0.000 1.145 143 T CB -0.737 68.226 68.868 0.159 0.000 0.858 143 T HN 0.839 nan 8.240 nan 0.000 0.459 144 E N 1.866 122.137 120.200 0.118 0.000 2.130 144 E HA -0.251 4.099 4.350 0.000 0.000 0.196 144 E C 2.130 178.805 176.600 0.125 0.000 0.998 144 E CA 1.657 58.118 56.400 0.102 0.000 0.806 144 E CB -0.490 29.242 29.700 0.053 0.000 0.738 144 E HN 0.722 nan 8.360 nan 0.000 0.459 145 E N 1.281 121.543 120.200 0.102 0.000 2.046 145 E HA -0.056 4.294 4.350 0.000 0.000 0.190 145 E C 2.276 178.939 176.600 0.104 0.000 0.982 145 E CA 0.657 57.110 56.400 0.088 0.000 0.800 145 E CB -0.158 29.579 29.700 0.061 0.000 0.756 145 E HN 0.205 nan 8.360 nan 0.000 0.449 146 L N 0.268 121.552 121.223 0.100 0.000 2.351 146 L HA -0.214 4.126 4.340 0.000 0.000 0.220 146 L C 1.663 178.457 176.870 -0.127 0.000 1.127 146 L CA 1.233 56.086 54.840 0.022 0.000 0.786 146 L CB -0.222 41.828 42.059 -0.014 0.000 0.914 146 L HN 0.253 nan 8.230 nan 0.000 0.443 147 Y N -2.354 117.952 120.300 0.011 0.000 2.522 147 Y HA -0.048 4.502 4.550 0.001 0.000 0.277 147 Y C 2.794 178.701 175.900 0.011 0.000 1.104 147 Y CA 0.860 58.953 58.100 -0.011 0.000 1.260 147 Y CB 0.038 38.487 38.460 -0.019 0.000 1.151 147 Y HN 0.026 nan 8.280 nan 0.000 0.539 148 S N 0.435 116.232 115.700 0.163 0.000 2.370 148 S HA -0.195 4.275 4.470 0.000 0.000 0.226 148 S C 1.939 176.592 174.600 0.089 0.000 1.033 148 S CA 1.552 59.813 58.200 0.102 0.000 1.011 148 S CB -0.490 62.757 63.200 0.079 0.000 0.852 148 S HN 0.442 nan 8.310 nan 0.000 0.457 149 L N 0.616 121.900 121.223 0.103 0.000 2.093 149 L HA -0.064 4.276 4.340 0.000 0.000 0.208 149 L C 2.817 179.820 176.870 0.222 0.000 1.085 149 L CA 1.292 56.224 54.840 0.152 0.000 0.755 149 L CB -0.505 41.678 42.059 0.207 0.000 0.904 149 L HN 0.393 nan 8.230 nan 0.000 0.435 150 Q N -0.500 119.358 119.800 0.097 0.000 2.364 150 Q HA -0.129 4.211 4.340 0.000 0.000 0.207 150 Q C 2.305 178.320 176.000 0.026 0.000 0.970 150 Q CA 1.467 57.247 55.803 -0.038 0.000 0.888 150 Q CB 0.065 28.581 28.738 -0.372 0.000 0.951 150 Q HN 0.601 nan 8.270 nan 0.000 0.469 151 S N -0.168 115.565 115.700 0.056 0.000 2.458 151 S HA 0.019 4.489 4.470 0.000 0.000 0.223 151 S C 1.601 176.227 174.600 0.043 0.000 1.019 151 S CA 0.271 58.500 58.200 0.049 0.000 0.937 151 S CB 0.143 63.377 63.200 0.056 0.000 0.788 151 S HN 0.188 nan 8.310 nan 0.000 0.511 152 K N 0.282 120.713 120.400 0.051 0.000 2.284 152 K HA 0.344 4.665 4.320 0.000 0.000 0.198 152 K C 0.049 176.653 176.600 0.007 0.000 1.048 152 K CA 0.266 56.567 56.287 0.023 0.000 0.987 152 K CB 0.079 32.587 32.500 0.013 0.000 0.800 152 K HN 0.321 nan 8.250 nan 0.000 0.486 153 L N 2.870 124.126 121.223 0.056 0.000 2.296 153 L HA 0.332 4.672 4.340 0.000 0.000 0.286 153 L C -2.447 174.446 176.870 0.038 0.000 1.023 153 L CA -2.493 52.349 54.840 0.002 0.000 0.812 153 L CB 1.434 43.455 42.059 -0.064 0.000 1.223 153 L HN -0.175 nan 8.230 nan 0.000 0.421 154 P HA -0.049 nan 4.420 nan 0.000 0.264 154 P C 0.606 177.817 177.300 -0.149 0.000 1.183 154 P CA 0.144 63.139 63.100 -0.175 0.000 0.763 154 P CB 0.676 32.140 31.700 -0.394 0.000 0.807 155 E N 3.023 123.249 120.200 0.043 0.000 2.132 155 E HA -0.316 4.035 4.350 0.000 0.000 0.218 155 E C 1.439 178.172 176.600 0.222 0.000 1.058 155 E CA 1.941 58.438 56.400 0.160 0.000 0.882 155 E CB -0.543 29.240 29.700 0.138 0.000 0.774 155 E HN 0.676 nan 8.360 nan 0.000 0.467 156 Y N -0.430 119.981 120.300 0.184 0.000 2.556 156 Y HA -0.065 4.485 4.550 0.001 0.000 0.290 156 Y C 1.611 177.626 175.900 0.193 0.000 1.149 156 Y CA 0.515 58.715 58.100 0.168 0.000 1.329 156 Y CB -0.430 38.092 38.460 0.103 0.000 0.975 156 Y HN 0.033 nan 8.280 nan 0.000 0.561 157 L N -0.662 120.407 121.223 -0.257 0.000 2.627 157 L HA 0.045 4.386 4.340 0.000 0.000 0.233 157 L C 0.371 177.177 176.870 -0.108 0.000 1.144 157 L CA 0.357 55.076 54.840 -0.201 0.000 0.892 157 L CB -0.374 41.349 42.059 -0.560 0.000 1.039 157 L HN 0.264 nan 8.230 nan 0.000 0.442 158 F N -0.436 119.601 119.950 0.144 0.000 2.654 158 F HA 0.247 4.774 4.527 0.001 0.000 0.303 158 F C 0.589 176.450 175.800 0.101 0.000 1.099 158 F CA -0.285 57.777 58.000 0.105 0.000 1.270 158 F CB 0.521 39.536 39.000 0.024 0.000 1.024 158 F HN -0.000 nan 8.300 nan 0.000 0.548 159 E N -0.823 119.553 120.200 0.292 0.000 2.340 159 E HA 0.324 4.674 4.350 0.000 0.000 0.273 159 E C -0.557 176.158 176.600 0.192 0.000 0.891 159 E CA -0.902 55.620 56.400 0.204 0.000 0.757 159 E CB 1.689 31.513 29.700 0.206 0.000 1.231 159 E HN -0.172 nan 8.360 nan 0.000 0.439 160 T N 2.292 116.901 114.554 0.092 0.000 2.946 160 T HA 0.196 4.546 4.350 0.000 0.000 0.311 160 T C 0.006 174.798 174.700 0.154 0.000 1.063 160 T CA 0.367 62.508 62.100 0.068 0.000 1.139 160 T CB 0.013 68.901 68.868 0.033 0.000 0.994 160 T HN 0.229 nan 8.240 nan 0.000 0.547 161 L N 1.258 122.592 121.223 0.184 0.000 2.301 161 L HA 0.747 5.087 4.340 0.000 0.000 0.249 161 L C -0.266 176.607 176.870 0.005 0.000 1.069 161 L CA -1.098 53.844 54.840 0.170 0.000 0.865 161 L CB 2.240 44.492 42.059 0.323 0.000 1.467 161 L HN 0.511 nan 8.230 nan 0.000 0.419 162 S N 0.562 116.251 115.700 -0.019 0.000 2.626 162 S HA 0.743 5.214 4.470 0.000 0.000 0.275 162 S C -1.338 173.211 174.600 -0.085 0.000 1.175 162 S CA -0.583 57.500 58.200 -0.196 0.000 0.982 162 S CB 1.407 64.534 63.200 -0.122 0.000 1.093 162 S HN 0.467 nan 8.310 nan 0.000 0.472 163 F N 0.951 120.824 119.950 -0.129 0.000 2.685 163 F HA 0.878 5.406 4.527 0.000 0.000 0.315 163 F C -3.067 172.661 175.800 -0.119 0.000 1.126 163 F CA -2.593 55.340 58.000 -0.113 0.000 0.950 163 F CB 0.466 39.398 39.000 -0.114 0.000 1.360 163 F HN 0.257 nan 8.300 nan 0.000 0.469 164 P HA 0.111 nan 4.420 nan 0.000 0.276 164 P C 0.590 177.984 177.300 0.157 0.000 1.244 164 P CA -0.322 62.829 63.100 0.085 0.000 0.801 164 P CB 1.813 33.555 31.700 0.070 0.000 1.006 165 L N 2.594 123.866 121.223 0.082 0.000 2.079 165 L HA -0.177 4.163 4.340 0.000 0.000 0.210 165 L C 2.180 179.128 176.870 0.129 0.000 1.081 165 L CA 2.099 57.007 54.840 0.114 0.000 0.752 165 L CB -1.529 40.588 42.059 0.097 0.000 0.896 165 L HN 0.299 nan 8.230 nan 0.000 0.433 166 S N -1.181 114.573 115.700 0.090 0.000 2.440 166 S HA -0.137 4.334 4.470 0.000 0.000 0.238 166 S C 1.844 176.475 174.600 0.052 0.000 1.010 166 S CA 1.320 59.557 58.200 0.061 0.000 0.972 166 S CB -0.349 62.875 63.200 0.040 0.000 0.774 166 S HN 0.565 nan 8.310 nan 0.000 0.501 167 S N 0.849 116.590 115.700 0.068 0.000 2.548 167 S HA 0.237 4.707 4.470 0.000 0.000 0.215 167 S C 1.475 176.006 174.600 -0.114 0.000 0.976 167 S CA -0.228 57.943 58.200 -0.048 0.000 0.908 167 S CB -0.062 63.069 63.200 -0.116 0.000 0.781 167 S HN 0.337 nan 8.310 nan 0.000 0.519 168 L N 3.520 124.795 121.223 0.087 0.000 1.956 168 L HA -0.148 4.192 4.340 0.000 0.000 0.216 168 L C 2.017 179.005 176.870 0.197 0.000 1.073 168 L CA 1.961 56.921 54.840 0.199 0.000 0.762 168 L CB -1.013 41.210 42.059 0.272 0.000 0.889 168 L HN 0.372 nan 8.230 nan 0.000 0.433 169 N N -1.149 117.640 118.700 0.150 0.000 2.132 169 N HA -0.293 4.447 4.740 0.000 0.000 0.191 169 N C 1.692 177.299 175.510 0.161 0.000 1.015 169 N CA 1.808 54.955 53.050 0.162 0.000 0.864 169 N CB -0.072 38.472 38.487 0.094 0.000 1.006 169 N HN 0.676 nan 8.380 nan 0.000 0.430 170 Q N -0.224 119.611 119.800 0.059 0.000 2.084 170 Q HA -0.186 4.154 4.340 0.000 0.000 0.202 170 Q C 2.027 178.003 176.000 -0.040 0.000 0.978 170 Q CA 1.366 57.163 55.803 -0.010 0.000 0.844 170 Q CB -0.579 28.118 28.738 -0.067 0.000 0.898 170 Q HN 0.495 nan 8.270 nan 0.000 0.426 171 F N 1.683 121.484 119.950 -0.249 0.000 2.025 171 F HA -0.365 4.163 4.527 0.001 0.000 0.297 171 F C 2.406 178.136 175.800 -0.117 0.000 1.132 171 F CA 1.884 59.708 58.000 -0.293 0.000 1.191 171 F CB -0.895 37.816 39.000 -0.482 0.000 0.963 171 F HN 0.072 nan 8.300 nan 0.000 0.481 172 Y N 2.096 122.282 120.300 -0.190 0.000 2.096 172 Y HA -0.397 4.154 4.550 0.001 0.000 0.278 172 Y C 2.252 177.989 175.900 -0.271 0.000 1.192 172 Y CA 2.486 60.426 58.100 -0.266 0.000 1.143 172 Y CB -1.189 37.294 38.460 0.040 0.000 0.963 172 Y HN 0.225 nan 8.280 nan 0.000 0.505 173 N N 0.278 118.807 118.700 -0.284 0.000 2.120 173 N HA -0.148 4.592 4.740 0.000 0.000 0.188 173 N C 1.636 176.935 175.510 -0.352 0.000 1.024 173 N CA 1.474 54.314 53.050 -0.351 0.000 0.852 173 N CB -0.309 38.117 38.487 -0.102 0.000 1.003 173 N HN 0.313 nan 8.380 nan 0.000 0.424 174 K N 1.304 121.517 120.400 -0.312 0.000 2.063 174 K HA -0.047 4.273 4.320 0.000 0.000 0.208 174 K C 2.077 178.477 176.600 -0.333 0.000 1.048 174 K CA 0.473 56.601 56.287 -0.265 0.000 0.928 174 K CB -0.678 31.699 32.500 -0.204 0.000 0.713 174 K HN 0.319 nan 8.250 nan 0.000 0.442 175 I N 0.322 120.594 120.570 -0.496 0.000 2.353 175 I HA -0.208 3.963 4.170 0.000 0.000 0.248 175 I C 1.959 177.867 176.117 -0.349 0.000 1.119 175 I CA 1.043 62.072 61.300 -0.452 0.000 1.417 175 I CB -0.070 37.587 38.000 -0.571 0.000 1.078 175 I HN 0.058 nan 8.210 nan 0.000 0.421 176 A N 0.913 123.464 122.820 -0.448 0.000 1.873 176 A HA -0.190 4.130 4.320 0.000 0.000 0.215 176 A C 2.162 179.609 177.584 -0.229 0.000 1.186 176 A CA 1.347 53.166 52.037 -0.363 0.000 0.616 176 A CB -0.446 18.236 19.000 -0.531 0.000 0.823 176 A HN 0.272 nan 8.150 nan 0.000 0.442 177 K N 0.593 120.859 120.400 -0.223 0.000 2.209 177 K HA -0.025 4.295 4.320 0.000 0.000 0.204 177 K C 2.008 178.538 176.600 -0.116 0.000 1.048 177 K CA 1.479 57.679 56.287 -0.144 0.000 0.940 177 K CB -0.590 31.833 32.500 -0.129 0.000 0.729 177 K HN 0.462 nan 8.250 nan 0.000 0.451 178 S N 0.160 115.777 115.700 -0.137 0.000 2.478 178 S HA 0.041 4.511 4.470 0.000 0.000 0.222 178 S C 0.765 175.314 174.600 -0.085 0.000 1.008 178 S CA -0.041 58.095 58.200 -0.105 0.000 0.928 178 S CB 0.138 63.261 63.200 -0.128 0.000 0.781 178 S HN 0.008 nan 8.310 nan 0.000 0.518 179 L N 0.000 121.164 121.223 -0.098 0.000 2.949 179 L HA 0.000 4.340 4.340 0.000 0.000 0.249 179 L CA 0.000 54.798 54.840 -0.069 0.000 0.813 179 L CB 0.000 42.013 42.059 -0.077 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502