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 1j5y_1_A DATA FIRST_RESID 4 DATA SEQUENCE KTVRQERLKS IVRILERSKE PVSGAQLAEE LSVSRQVIVQ DIAYLRSLGY DATA SEQUENCE NIVATPRGYV LAGGKSGVSR LVAVKHAPEE IKEELLCVVR NGGRIVDVIV DATA SEQUENCE EHPVYGEIRG IIDVSSEEEV LKFVNLXEXA KTEPLLTLSG GVHLHTIEAP DATA SEQUENCE DEETXERIXR ELKKKGFLIE E 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 K HA 0.000 nan 4.320 nan 0.000 0.191 4 K C 0.000 176.586 176.600 -0.023 0.000 0.988 4 K CA 0.000 56.268 56.287 -0.032 0.000 0.838 4 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 5 T N 1.136 115.680 114.554 -0.016 0.000 2.857 5 T HA -0.044 4.306 4.350 0.000 0.000 0.266 5 T C 1.586 176.278 174.700 -0.014 0.000 1.048 5 T CA 1.512 63.606 62.100 -0.010 0.000 1.139 5 T CB 0.051 68.915 68.868 -0.007 0.000 0.874 5 T HN 0.023 nan 8.240 nan 0.000 0.455 6 V N 1.557 121.460 119.914 -0.018 0.000 2.343 6 V HA -0.169 3.951 4.120 0.000 0.000 0.247 6 V C 2.595 178.673 176.094 -0.026 0.000 1.051 6 V CA 1.648 63.936 62.300 -0.020 0.000 1.036 6 V CB -0.499 31.311 31.823 -0.021 0.000 0.654 6 V HN 0.388 nan 8.190 nan 0.000 0.451 7 R N -0.539 119.940 120.500 -0.034 0.000 2.090 7 R HA -0.130 4.210 4.340 0.000 0.000 0.228 7 R C 2.396 178.678 176.300 -0.031 0.000 1.110 7 R CA 1.266 57.340 56.100 -0.045 0.000 0.973 7 R CB -0.275 29.981 30.300 -0.073 0.000 0.869 7 R HN 0.608 nan 8.270 nan 0.000 0.440 8 Q N 0.477 120.266 119.800 -0.017 0.000 2.084 8 Q HA -0.177 4.163 4.340 0.000 0.000 0.202 8 Q C 1.813 177.810 176.000 -0.005 0.000 0.978 8 Q CA 1.405 57.209 55.803 0.003 0.000 0.844 8 Q CB 0.028 28.774 28.738 0.013 0.000 0.898 8 Q HN 0.434 nan 8.270 nan 0.000 0.426 9 E N 0.467 120.661 120.200 -0.010 0.000 2.072 9 E HA -0.187 4.163 4.350 0.000 0.000 0.191 9 E C 2.037 178.623 176.600 -0.022 0.000 0.985 9 E CA 0.671 57.063 56.400 -0.013 0.000 0.801 9 E CB -0.035 29.658 29.700 -0.011 0.000 0.750 9 E HN 0.183 nan 8.360 nan 0.000 0.452 10 R N 0.783 121.266 120.500 -0.028 0.000 2.092 10 R HA -0.096 4.244 4.340 0.000 0.000 0.231 10 R C 2.297 178.566 176.300 -0.052 0.000 1.119 10 R CA 0.812 56.890 56.100 -0.036 0.000 0.970 10 R CB -0.086 30.191 30.300 -0.037 0.000 0.864 10 R HN 0.147 nan 8.270 nan 0.000 0.440 11 L N 0.493 121.686 121.223 -0.050 0.000 2.046 11 L HA -0.172 4.168 4.340 0.000 0.000 0.208 11 L C 2.368 179.171 176.870 -0.112 0.000 1.077 11 L CA 1.562 56.355 54.840 -0.078 0.000 0.747 11 L CB -0.326 41.715 42.059 -0.030 0.000 0.896 11 L HN 0.161 nan 8.230 nan 0.000 0.432 12 K N -0.412 119.949 120.400 -0.065 0.000 2.097 12 K HA -0.102 4.218 4.320 0.000 0.000 0.206 12 K C 2.294 178.862 176.600 -0.055 0.000 1.049 12 K CA 1.434 57.690 56.287 -0.053 0.000 0.933 12 K CB -0.098 32.392 32.500 -0.016 0.000 0.717 12 K HN 0.107 nan 8.250 nan 0.000 0.442 13 S N 1.002 116.673 115.700 -0.048 0.000 2.383 13 S HA -0.065 4.405 4.470 0.000 0.000 0.227 13 S C 1.902 176.469 174.600 -0.055 0.000 1.026 13 S CA 0.962 59.139 58.200 -0.040 0.000 0.981 13 S CB -0.201 62.981 63.200 -0.031 0.000 0.818 13 S HN 0.194 nan 8.310 nan 0.000 0.472 14 I N 0.993 121.512 120.570 -0.084 0.000 2.179 14 I HA -0.158 4.013 4.170 0.000 0.000 0.242 14 I C 2.194 178.242 176.117 -0.116 0.000 1.088 14 I CA 0.944 62.180 61.300 -0.107 0.000 1.357 14 I CB -0.492 37.414 38.000 -0.156 0.000 1.051 14 I HN 0.145 nan 8.210 nan 0.000 0.409 15 V N 0.870 120.691 119.914 -0.154 0.000 2.287 15 V HA -0.283 3.837 4.120 0.000 0.000 0.248 15 V C 2.595 178.663 176.094 -0.042 0.000 1.053 15 V CA 1.871 64.089 62.300 -0.137 0.000 1.027 15 V CB -0.739 30.966 31.823 -0.197 0.000 0.646 15 V HN 0.370 nan 8.190 nan 0.000 0.447 16 R N -0.470 120.011 120.500 -0.031 0.000 2.073 16 R HA -0.111 4.229 4.340 0.000 0.000 0.234 16 R C 2.246 178.543 176.300 -0.004 0.000 1.134 16 R CA 1.766 57.862 56.100 -0.006 0.000 0.952 16 R CB -0.471 29.825 30.300 -0.005 0.000 0.850 16 R HN 0.444 nan 8.270 nan 0.000 0.433 17 I N 0.938 121.500 120.570 -0.013 0.000 2.226 17 I HA -0.286 3.884 4.170 0.000 0.000 0.245 17 I C 2.244 178.365 176.117 0.007 0.000 1.100 17 I CA 1.279 62.578 61.300 -0.003 0.000 1.374 17 I CB -0.226 37.771 38.000 -0.005 0.000 1.057 17 I HN 0.136 nan 8.210 nan 0.000 0.413 18 L N 0.046 121.270 121.223 0.000 0.000 2.093 18 L HA -0.180 4.160 4.340 0.000 0.000 0.208 18 L C 2.418 179.305 176.870 0.027 0.000 1.085 18 L CA 1.408 56.260 54.840 0.019 0.000 0.755 18 L CB -0.602 41.462 42.059 0.008 0.000 0.904 18 L HN 0.283 nan 8.230 nan 0.000 0.435 19 E N -0.008 120.205 120.200 0.023 0.000 2.072 19 E HA -0.163 4.187 4.350 0.000 0.000 0.190 19 E C 2.342 178.956 176.600 0.023 0.000 0.982 19 E CA 0.704 57.122 56.400 0.029 0.000 0.803 19 E CB 0.069 29.791 29.700 0.036 0.000 0.755 19 E HN 0.347 nan 8.360 nan 0.000 0.453 20 R N 0.669 121.180 120.500 0.018 0.000 2.092 20 R HA 0.010 4.350 4.340 0.000 0.000 0.231 20 R C 1.210 177.519 176.300 0.016 0.000 1.119 20 R CA 0.400 56.509 56.100 0.015 0.000 0.970 20 R CB -0.050 30.257 30.300 0.012 0.000 0.864 20 R HN -0.096 nan 8.270 nan 0.000 0.440 21 S N 0.621 116.332 115.700 0.019 0.000 2.510 21 S HA 0.047 4.517 4.470 0.000 0.000 0.279 21 S C 0.750 175.363 174.600 0.021 0.000 1.284 21 S CA -0.291 57.922 58.200 0.021 0.000 1.059 21 S CB 0.793 64.009 63.200 0.026 0.000 0.901 21 S HN 0.153 nan 8.310 nan 0.000 0.491 22 K N 2.876 123.286 120.400 0.017 0.000 2.217 22 K HA 0.041 4.361 4.320 0.000 0.000 0.202 22 K C 0.495 177.105 176.600 0.017 0.000 1.051 22 K CA 0.883 57.180 56.287 0.016 0.000 0.952 22 K CB 0.105 32.612 32.500 0.012 0.000 0.736 22 K HN 0.685 nan 8.250 nan 0.000 0.453 23 E N 0.890 121.100 120.200 0.018 0.000 2.243 23 E HA 0.262 4.612 4.350 0.000 0.000 0.260 23 E C -2.584 174.031 176.600 0.025 0.000 0.985 23 E CA -2.532 53.879 56.400 0.018 0.000 0.858 23 E CB 0.767 30.474 29.700 0.013 0.000 1.210 23 E HN -0.110 nan 8.360 nan 0.000 0.411 24 P HA 0.052 nan 4.420 nan 0.000 0.271 24 P C -0.681 176.640 177.300 0.035 0.000 1.218 24 P CA -0.119 63.000 63.100 0.031 0.000 0.780 24 P CB 0.571 32.276 31.700 0.009 0.000 0.901 25 V N 2.353 122.308 119.914 0.068 0.000 2.357 25 V HA 0.186 4.306 4.120 0.000 0.000 0.284 25 V C 0.911 177.059 176.094 0.091 0.000 1.018 25 V CA -0.533 61.814 62.300 0.078 0.000 0.841 25 V CB 0.969 32.850 31.823 0.098 0.000 0.991 25 V HN 0.713 nan 8.190 nan 0.000 0.437 26 S N 3.822 119.542 115.700 0.033 0.000 2.579 26 S HA 0.229 4.700 4.470 0.000 0.000 0.275 26 S C 1.531 176.177 174.600 0.077 0.000 1.345 26 S CA 0.198 58.391 58.200 -0.011 0.000 1.031 26 S CB 1.356 64.540 63.200 -0.026 0.000 0.892 26 S HN 1.004 nan 8.310 nan 0.000 0.529 27 G N 1.174 109.997 108.800 0.038 0.000 2.432 27 G HA2 0.021 3.981 3.960 0.000 0.000 0.219 27 G HA3 0.021 3.981 3.960 0.000 0.000 0.219 27 G C 1.495 176.465 174.900 0.116 0.000 1.135 27 G CA 0.617 45.855 45.100 0.230 0.000 0.767 27 G HN 1.119 nan 8.290 nan 0.000 0.550 28 A N 0.264 123.114 122.820 0.050 0.000 1.930 28 A HA -0.067 4.253 4.320 0.000 0.000 0.217 28 A C 2.252 179.858 177.584 0.037 0.000 1.175 28 A CA 1.951 54.009 52.037 0.034 0.000 0.627 28 A CB -0.405 18.603 19.000 0.013 0.000 0.815 28 A HN 0.482 nan 8.150 nan 0.000 0.443 29 Q N -0.386 119.438 119.800 0.041 0.000 2.083 29 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 29 Q C 1.947 177.972 176.000 0.043 0.000 0.969 29 Q CA 1.133 56.957 55.803 0.037 0.000 0.838 29 Q CB -0.210 28.549 28.738 0.035 0.000 0.900 29 Q HN 0.653 nan 8.270 nan 0.000 0.436 30 L N 0.371 121.634 121.223 0.067 0.000 2.046 30 L HA -0.167 4.173 4.340 0.000 0.000 0.208 30 L C 2.610 179.499 176.870 0.032 0.000 1.077 30 L CA 1.045 55.915 54.840 0.050 0.000 0.747 30 L CB -0.634 41.464 42.059 0.066 0.000 0.896 30 L HN 0.335 nan 8.230 nan 0.000 0.432 31 A N -0.204 122.641 122.820 0.042 0.000 1.902 31 A HA -0.268 4.052 4.320 0.000 0.000 0.217 31 A C 2.278 179.872 177.584 0.017 0.000 1.181 31 A CA 1.933 53.986 52.037 0.027 0.000 0.623 31 A CB -0.522 18.497 19.000 0.033 0.000 0.818 31 A HN 0.502 nan 8.150 nan 0.000 0.443 32 E N -0.315 119.896 120.200 0.018 0.000 2.047 32 E HA -0.256 4.094 4.350 0.000 0.000 0.191 32 E C 2.023 178.628 176.600 0.009 0.000 0.987 32 E CA 1.403 57.810 56.400 0.012 0.000 0.799 32 E CB -0.227 29.480 29.700 0.013 0.000 0.752 32 E HN 0.730 nan 8.360 nan 0.000 0.449 33 E N 0.012 120.219 120.200 0.011 0.000 2.110 33 E HA -0.147 4.203 4.350 0.000 0.000 0.193 33 E C 1.864 178.464 176.600 0.001 0.000 0.988 33 E CA 0.938 57.342 56.400 0.006 0.000 0.804 33 E CB 0.074 29.779 29.700 0.009 0.000 0.745 33 E HN 0.334 nan 8.360 nan 0.000 0.458 34 L N -0.086 121.138 121.223 0.000 0.000 2.607 34 L HA 0.185 4.525 4.340 0.000 0.000 0.228 34 L C 0.332 177.199 176.870 -0.005 0.000 1.123 34 L CA -0.170 54.667 54.840 -0.006 0.000 0.890 34 L CB 0.444 42.495 42.059 -0.012 0.000 1.103 34 L HN -0.075 nan 8.230 nan 0.000 0.468 35 S N 0.230 115.929 115.700 -0.001 0.000 3.682 35 S HA -0.115 4.355 4.470 0.000 0.000 0.354 35 S C -0.021 174.577 174.600 -0.003 0.000 1.034 35 S CA 0.733 58.932 58.200 -0.002 0.000 1.084 35 S CB -1.891 61.307 63.200 -0.003 0.000 0.903 35 S HN 0.402 nan 8.310 nan 0.000 0.470 36 V N -2.207 117.706 119.914 -0.001 0.000 3.160 36 V HA 0.983 5.103 4.120 0.000 0.000 0.310 36 V C 0.461 176.558 176.094 0.004 0.000 1.181 36 V CA -0.555 61.743 62.300 -0.003 0.000 1.047 36 V CB 1.922 33.740 31.823 -0.008 0.000 1.068 36 V HN 0.667 nan 8.190 nan 0.000 0.441 37 S N 0.767 116.469 115.700 0.004 0.000 2.600 37 S HA 0.333 4.804 4.470 0.000 0.000 0.265 37 S C 0.957 175.569 174.600 0.019 0.000 1.325 37 S CA 0.449 58.655 58.200 0.010 0.000 1.002 37 S CB 1.122 64.326 63.200 0.007 0.000 0.921 37 S HN 1.090 nan 8.310 nan 0.000 0.554 38 R N 0.890 121.405 120.500 0.025 0.000 2.105 38 R HA -0.130 4.210 4.340 0.000 0.000 0.239 38 R C 2.322 178.649 176.300 0.046 0.000 1.135 38 R CA 2.168 58.293 56.100 0.042 0.000 0.967 38 R CB -1.022 29.300 30.300 0.036 0.000 0.861 38 R HN 0.809 nan 8.270 nan 0.000 0.442 39 Q N -0.265 119.554 119.800 0.031 0.000 2.124 39 Q HA -0.042 4.299 4.340 0.000 0.000 0.202 39 Q C 1.925 177.938 176.000 0.023 0.000 0.977 39 Q CA 1.856 57.676 55.803 0.029 0.000 0.850 39 Q CB -0.273 28.476 28.738 0.018 0.000 0.901 39 Q HN 0.260 nan 8.270 nan 0.000 0.429 40 V N 0.390 120.311 119.914 0.012 0.000 2.407 40 V HA -0.238 3.882 4.120 0.000 0.000 0.248 40 V C 2.107 178.200 176.094 -0.002 0.000 1.055 40 V CA 1.345 63.645 62.300 -0.001 0.000 1.049 40 V CB -0.529 31.288 31.823 -0.010 0.000 0.662 40 V HN 0.385 nan 8.190 nan 0.000 0.455 41 I N -0.309 120.269 120.570 0.013 0.000 2.252 41 I HA -0.159 4.012 4.170 0.000 0.000 0.245 41 I C 2.503 178.625 176.117 0.008 0.000 1.102 41 I CA 1.390 62.691 61.300 0.001 0.000 1.385 41 I CB -1.216 36.813 38.000 0.048 0.000 1.064 41 I HN 0.156 nan 8.210 nan 0.000 0.414 42 V N 0.695 120.652 119.914 0.072 0.000 2.332 42 V HA -0.324 3.796 4.120 0.000 0.000 0.248 42 V C 2.631 178.756 176.094 0.052 0.000 1.055 42 V CA 2.144 64.503 62.300 0.099 0.000 1.038 42 V CB -0.750 31.130 31.823 0.095 0.000 0.651 42 V HN 0.503 nan 8.190 nan 0.000 0.450 43 Q N -0.582 119.237 119.800 0.032 0.000 2.083 43 Q HA -0.208 4.133 4.340 0.000 0.000 0.198 43 Q C 1.946 177.968 176.000 0.036 0.000 0.969 43 Q CA 1.740 57.561 55.803 0.030 0.000 0.838 43 Q CB -0.066 28.677 28.738 0.008 0.000 0.900 43 Q HN 0.625 nan 8.270 nan 0.000 0.436 44 D N 0.570 120.972 120.400 0.002 0.000 2.097 44 D HA -0.158 4.482 4.640 0.000 0.000 0.195 44 D C 1.866 178.165 176.300 -0.002 0.000 0.989 44 D CA 0.932 54.936 54.000 0.006 0.000 0.827 44 D CB -0.088 40.682 40.800 -0.050 0.000 0.966 44 D HN 0.303 nan 8.370 nan 0.000 0.456 45 I N 1.189 121.704 120.570 -0.092 0.000 2.226 45 I HA -0.193 3.977 4.170 0.000 0.000 0.245 45 I C 2.438 178.535 176.117 -0.033 0.000 1.100 45 I CA 0.686 61.892 61.300 -0.156 0.000 1.374 45 I CB -1.160 36.641 38.000 -0.332 0.000 1.057 45 I HN -0.112 nan 8.210 nan 0.000 0.413 46 A N 0.063 122.901 122.820 0.030 0.000 1.902 46 A HA -0.272 4.048 4.320 0.000 0.000 0.217 46 A C 2.349 179.979 177.584 0.077 0.000 1.181 46 A CA 1.376 53.448 52.037 0.059 0.000 0.623 46 A CB -1.016 18.028 19.000 0.073 0.000 0.818 46 A HN 0.449 nan 8.150 nan 0.000 0.443 47 Y N 0.505 120.796 120.300 -0.016 0.000 2.114 47 Y HA -0.150 4.400 4.550 -0.000 0.000 0.284 47 Y C 1.982 177.887 175.900 0.008 0.000 1.143 47 Y CA 1.769 59.865 58.100 -0.007 0.000 1.135 47 Y CB -0.463 37.984 38.460 -0.022 0.000 0.980 47 Y HN 0.208 nan 8.280 nan 0.000 0.499 48 L N -0.151 121.026 121.223 -0.077 0.000 2.079 48 L HA -0.283 4.057 4.340 0.000 0.000 0.210 48 L C 2.572 179.449 176.870 0.012 0.000 1.081 48 L CA 1.753 56.516 54.840 -0.129 0.000 0.752 48 L CB -0.483 41.437 42.059 -0.232 0.000 0.896 48 L HN 0.185 nan 8.230 nan 0.000 0.433 49 R N -0.364 120.134 120.500 -0.003 0.000 2.092 49 R HA -0.116 4.224 4.340 0.000 0.000 0.231 49 R C 2.542 178.833 176.300 -0.016 0.000 1.119 49 R CA 1.521 57.638 56.100 0.028 0.000 0.970 49 R CB -0.423 29.893 30.300 0.027 0.000 0.864 49 R HN 0.455 nan 8.270 nan 0.000 0.440 50 S N 0.705 116.366 115.700 -0.066 0.000 2.474 50 S HA -0.029 4.441 4.470 0.000 0.000 0.235 50 S C 1.872 176.397 174.600 -0.125 0.000 0.997 50 S CA 0.744 58.896 58.200 -0.081 0.000 0.949 50 S CB -0.173 62.985 63.200 -0.069 0.000 0.766 50 S HN 0.239 nan 8.310 nan 0.000 0.517 51 L N 0.345 121.465 121.223 -0.172 0.000 2.418 51 L HA 0.304 4.645 4.340 0.000 0.000 0.218 51 L C 2.052 178.862 176.870 -0.100 0.000 1.125 51 L CA 0.700 55.453 54.840 -0.146 0.000 0.835 51 L CB -0.292 41.681 42.059 -0.142 0.000 0.953 51 L HN 0.655 nan 8.230 nan 0.000 0.454 52 G N -2.046 106.710 108.800 -0.073 0.000 2.318 52 G HA2 -0.218 3.742 3.960 0.000 0.000 0.172 52 G HA3 -0.218 3.742 3.960 0.000 0.000 0.172 52 G C -0.115 174.681 174.900 -0.174 0.000 1.002 52 G CA -0.718 44.299 45.100 -0.139 0.000 0.697 52 G HN 0.105 nan 8.290 nan 0.000 0.483 53 Y N 1.421 121.679 120.300 -0.071 0.000 2.544 53 Y HA 0.326 4.876 4.550 0.000 0.000 0.330 53 Y C 1.094 176.972 175.900 -0.036 0.000 1.136 53 Y CA 0.170 58.238 58.100 -0.052 0.000 1.417 53 Y CB 0.669 39.092 38.460 -0.061 0.000 1.229 53 Y HN 0.139 nan 8.280 nan 0.000 0.532 54 N N 4.675 123.425 118.700 0.083 0.000 3.193 54 N HA 0.122 4.862 4.740 0.000 0.000 0.312 54 N C -1.013 174.543 175.510 0.078 0.000 1.261 54 N CA 0.149 53.232 53.050 0.056 0.000 1.208 54 N CB -0.620 37.880 38.487 0.022 0.000 1.471 54 N HN 0.506 nan 8.380 nan 0.000 0.548 55 I N 0.375 120.999 120.570 0.091 0.000 2.440 55 I HA 0.269 4.439 4.170 0.000 0.000 0.294 55 I C -0.123 176.054 176.117 0.101 0.000 0.995 55 I CA -0.882 60.470 61.300 0.088 0.000 1.306 55 I CB 1.579 39.609 38.000 0.049 0.000 1.407 55 I HN -0.152 nan 8.210 nan 0.000 0.501 56 V N 4.856 124.845 119.914 0.125 0.000 2.656 56 V HA 0.542 4.662 4.120 0.000 0.000 0.307 56 V C 0.002 176.195 176.094 0.166 0.000 1.051 56 V CA -0.720 61.651 62.300 0.119 0.000 0.893 56 V CB 1.900 33.764 31.823 0.069 0.000 0.999 56 V HN 0.829 nan 8.190 nan 0.000 0.426 57 A N 3.314 126.219 122.820 0.141 0.000 2.316 57 A HA 0.688 5.008 4.320 0.000 0.000 0.311 57 A C 0.420 177.972 177.584 -0.054 0.000 1.339 57 A CA -0.076 51.974 52.037 0.021 0.000 0.960 57 A CB 0.152 19.168 19.000 0.027 0.000 1.152 57 A HN 0.970 nan 8.150 nan 0.000 0.547 58 T N 0.220 114.722 114.554 -0.087 0.000 2.948 58 T HA 0.600 4.950 4.350 0.000 0.000 0.285 58 T C -1.911 172.729 174.700 -0.099 0.000 1.019 58 T CA -1.743 60.319 62.100 -0.064 0.000 1.013 58 T CB 1.189 70.037 68.868 -0.033 0.000 1.117 58 T HN 0.186 nan 8.240 nan 0.000 0.533 59 P HA 0.014 nan 4.420 nan 0.000 0.218 59 P C 1.166 178.420 177.300 -0.078 0.000 1.148 59 P CA 0.910 63.968 63.100 -0.070 0.000 0.822 59 P CB 0.106 31.780 31.700 -0.044 0.000 0.784 60 R N -1.283 119.176 120.500 -0.067 0.000 2.317 60 R HA 0.395 4.735 4.340 0.000 0.000 0.208 60 R C 0.776 177.031 176.300 -0.075 0.000 0.914 60 R CA 0.368 56.434 56.100 -0.058 0.000 1.060 60 R CB 0.207 30.487 30.300 -0.033 0.000 1.015 60 R HN 0.211 nan 8.270 nan 0.000 0.498 61 G N -0.475 108.247 108.800 -0.130 0.000 2.361 61 G HA2 -0.117 3.843 3.960 0.000 0.000 0.331 61 G HA3 -0.117 3.843 3.960 0.000 0.000 0.331 61 G C -1.572 173.228 174.900 -0.167 0.000 1.324 61 G CA -1.084 43.910 45.100 -0.176 0.000 0.984 61 G HN 0.015 nan 8.290 nan 0.000 0.586 62 Y N -0.916 119.387 120.300 0.004 0.000 2.346 62 Y HA 0.523 5.073 4.550 0.000 0.000 0.330 62 Y C 0.967 176.871 175.900 0.007 0.000 1.178 62 Y CA -0.289 57.815 58.100 0.005 0.000 1.331 62 Y CB 1.597 40.059 38.460 0.003 0.000 1.253 62 Y HN 0.353 nan 8.280 nan 0.000 0.529 63 V N 4.823 124.848 119.914 0.185 0.000 2.588 63 V HA 0.483 4.603 4.120 0.000 0.000 0.304 63 V C -1.247 174.904 176.094 0.095 0.000 1.042 63 V CA -0.804 61.560 62.300 0.107 0.000 0.877 63 V CB 1.916 33.780 31.823 0.067 0.000 0.996 63 V HN 0.505 nan 8.190 nan 0.000 0.425 64 L N 4.855 126.122 121.223 0.073 0.000 2.541 64 L HA 0.810 5.150 4.340 0.000 0.000 0.266 64 L C 0.213 177.115 176.870 0.053 0.000 0.966 64 L CA -0.260 54.620 54.840 0.067 0.000 0.871 64 L CB 1.457 43.557 42.059 0.067 0.000 1.232 64 L HN 0.795 nan 8.230 nan 0.000 0.408 65 A N 3.559 126.406 122.820 0.045 0.000 2.566 65 A HA 0.474 4.794 4.320 0.000 0.000 0.245 65 A C 0.977 178.580 177.584 0.031 0.000 1.056 65 A CA 0.810 52.866 52.037 0.032 0.000 0.757 65 A CB -0.484 18.529 19.000 0.023 0.000 0.979 65 A HN 1.046 nan 8.150 nan 0.000 0.508 66 G N 1.547 110.362 108.800 0.026 0.000 2.679 66 G HA2 0.481 4.441 3.960 0.000 0.000 0.202 66 G HA3 0.481 4.441 3.960 0.000 0.000 0.202 66 G C 1.192 176.101 174.900 0.016 0.000 1.566 66 G CA 0.092 45.206 45.100 0.023 0.000 1.074 66 G HN 2.301 nan 8.290 nan 0.000 0.564 67 G N -0.935 107.871 108.800 0.011 0.000 2.356 67 G HA2 -0.263 3.697 3.960 0.000 0.000 0.296 67 G HA3 -0.263 3.697 3.960 0.000 0.000 0.296 67 G C 0.501 175.401 174.900 -0.001 0.000 1.022 67 G CA 1.035 46.138 45.100 0.004 0.000 0.961 67 G HN 1.266 nan 8.290 nan 0.000 0.510 68 K N -2.199 118.202 120.400 0.003 0.000 3.035 68 K HA -0.206 4.114 4.320 0.000 0.000 0.262 68 K C 0.893 177.486 176.600 -0.011 0.000 1.024 68 K CA 0.939 57.224 56.287 -0.004 0.000 0.748 68 K CB -1.725 30.767 32.500 -0.013 0.000 1.247 68 K HN 0.509 nan 8.250 nan 0.000 0.482 69 S N -1.167 114.531 115.700 -0.003 0.000 2.749 69 S HA 0.150 4.620 4.470 0.000 0.000 0.246 69 S C 1.711 176.307 174.600 -0.007 0.000 1.023 69 S CA -0.066 58.127 58.200 -0.011 0.000 1.012 69 S CB 1.169 64.365 63.200 -0.006 0.000 0.942 69 S HN 0.603 nan 8.310 nan 0.000 0.531 70 G N 2.176 110.981 108.800 0.008 0.000 2.459 70 G HA2 -0.044 3.916 3.960 0.000 0.000 0.217 70 G HA3 -0.044 3.916 3.960 0.000 0.000 0.217 70 G C 0.690 175.543 174.900 -0.078 0.000 1.183 70 G CA 1.433 46.556 45.100 0.038 0.000 0.776 70 G HN 0.555 nan 8.290 nan 0.000 0.552 71 V N -3.115 116.693 119.914 -0.177 0.000 2.919 71 V HA 0.831 4.951 4.120 0.000 0.000 0.316 71 V C -0.485 175.520 176.094 -0.148 0.000 1.077 71 V CA -0.826 61.316 62.300 -0.263 0.000 0.977 71 V CB 1.808 33.378 31.823 -0.422 0.000 1.039 71 V HN 0.164 nan 8.190 nan 0.000 0.441 72 S N 1.594 117.215 115.700 -0.131 0.000 2.570 72 S HA 0.879 5.349 4.470 0.000 0.000 0.286 72 S C -0.823 173.732 174.600 -0.075 0.000 1.099 72 S CA -0.849 57.301 58.200 -0.082 0.000 0.913 72 S CB 1.779 64.943 63.200 -0.059 0.000 1.085 72 S HN 1.204 nan 8.310 nan 0.000 0.480 73 R N 2.890 123.360 120.500 -0.050 0.000 2.644 73 R HA 0.410 4.750 4.340 0.000 0.000 0.257 73 R C -2.059 174.231 176.300 -0.017 0.000 1.082 73 R CA -0.598 55.479 56.100 -0.039 0.000 0.927 73 R CB 0.697 30.969 30.300 -0.047 0.000 1.258 73 R HN 0.618 nan 8.270 nan 0.000 0.459 74 L N 4.080 125.295 121.223 -0.013 0.000 2.290 74 L HA 0.483 4.823 4.340 0.000 0.000 0.284 74 L C -0.604 176.266 176.870 -0.001 0.000 1.078 74 L CA -0.783 54.056 54.840 -0.002 0.000 0.815 74 L CB 1.699 43.752 42.059 -0.009 0.000 1.162 74 L HN 0.346 nan 8.230 nan 0.000 0.435 75 V N 3.088 123.011 119.914 0.014 0.000 2.495 75 V HA 0.546 4.667 4.120 0.000 0.000 0.298 75 V C 0.192 176.274 176.094 -0.021 0.000 1.031 75 V CA -0.721 61.586 62.300 0.011 0.000 0.871 75 V CB 1.719 33.566 31.823 0.039 0.000 0.988 75 V HN 0.827 nan 8.190 nan 0.000 0.432 76 A N 5.066 127.864 122.820 -0.037 0.000 2.260 76 A HA 0.835 5.155 4.320 0.000 0.000 0.308 76 A C -0.266 177.263 177.584 -0.092 0.000 1.254 76 A CA -0.356 51.631 52.037 -0.083 0.000 0.874 76 A CB 0.800 19.765 19.000 -0.059 0.000 1.153 76 A HN 1.324 nan 8.150 nan 0.000 0.527 77 V N -0.038 119.748 119.914 -0.213 0.000 3.141 77 V HA 0.856 4.976 4.120 0.000 0.000 0.312 77 V C -0.577 175.329 176.094 -0.315 0.000 1.157 77 V CA -1.030 61.164 62.300 -0.176 0.000 1.041 77 V CB 1.986 33.748 31.823 -0.101 0.000 1.071 77 V HN 0.900 nan 8.190 nan 0.000 0.441 78 K N 1.504 121.857 120.400 -0.078 0.000 2.615 78 K HA 0.682 5.002 4.320 0.000 0.000 0.249 78 K C -1.470 175.248 176.600 0.198 0.000 0.977 78 K CA -0.393 55.860 56.287 -0.057 0.000 0.833 78 K CB 1.403 33.902 32.500 -0.002 0.000 1.208 78 K HN 1.353 nan 8.250 nan 0.000 0.443 79 H N 0.572 119.773 119.070 0.218 0.000 2.950 79 H HA 0.608 5.164 4.556 0.000 0.000 0.307 79 H C -1.631 173.844 175.328 0.244 0.000 1.403 79 H CA -0.777 55.446 56.048 0.291 0.000 1.145 79 H CB 0.809 30.866 29.762 0.491 0.000 1.844 79 H HN 0.501 nan 8.280 nan 0.000 0.515 80 A N 1.065 124.133 122.820 0.414 0.000 2.287 80 A HA 0.455 4.775 4.320 0.000 0.000 0.273 80 A C -1.536 176.263 177.584 0.358 0.000 1.091 80 A CA -1.419 50.781 52.037 0.271 0.000 0.817 80 A CB -0.175 18.935 19.000 0.183 0.000 1.069 80 A HN 0.739 nan 8.150 nan 0.000 0.492 81 P HA -0.151 nan 4.420 nan 0.000 0.219 81 P C 0.549 177.956 177.300 0.177 0.000 1.146 81 P CA 1.395 64.603 63.100 0.180 0.000 0.808 81 P CB 0.137 31.894 31.700 0.095 0.000 0.779 82 E N -0.442 119.849 120.200 0.152 0.000 2.418 82 E HA -0.107 4.243 4.350 0.000 0.000 0.197 82 E C 1.511 178.180 176.600 0.115 0.000 1.026 82 E CA 0.637 57.104 56.400 0.113 0.000 0.862 82 E CB -0.388 29.364 29.700 0.088 0.000 0.799 82 E HN 0.267 nan 8.360 nan 0.000 0.518 83 E N -0.203 120.089 120.200 0.155 0.000 2.474 83 E HA 0.089 4.439 4.350 0.000 0.000 0.195 83 E C 1.573 178.104 176.600 -0.115 0.000 1.039 83 E CA -0.066 56.384 56.400 0.084 0.000 0.881 83 E CB 0.146 29.966 29.700 0.201 0.000 0.970 83 E HN 0.367 nan 8.360 nan 0.000 0.486 84 I N 1.285 121.844 120.570 -0.018 0.000 2.151 84 I HA -0.363 3.807 4.170 0.000 0.000 0.243 84 I C 2.563 178.653 176.117 -0.046 0.000 1.080 84 I CA 1.504 62.798 61.300 -0.011 0.000 1.339 84 I CB -0.193 37.912 38.000 0.175 0.000 1.039 84 I HN 0.074 nan 8.210 nan 0.000 0.409 85 K N 0.995 121.409 120.400 0.023 0.000 2.032 85 K HA -0.294 4.026 4.320 0.000 0.000 0.209 85 K C 2.086 178.682 176.600 -0.006 0.000 1.048 85 K CA 2.146 58.449 56.287 0.026 0.000 0.927 85 K CB -0.110 32.419 32.500 0.047 0.000 0.712 85 K HN 0.172 nan 8.250 nan 0.000 0.441 86 E N 0.967 121.178 120.200 0.019 0.000 2.085 86 E HA -0.242 4.108 4.350 0.000 0.000 0.194 86 E C 1.907 178.526 176.600 0.032 0.000 0.994 86 E CA 1.820 58.267 56.400 0.078 0.000 0.801 86 E CB -0.061 29.754 29.700 0.192 0.000 0.743 86 E HN 0.426 nan 8.360 nan 0.000 0.453 87 E N -0.136 119.939 120.200 -0.209 0.000 2.047 87 E HA -0.179 4.171 4.350 0.000 0.000 0.191 87 E C 2.154 178.587 176.600 -0.277 0.000 0.987 87 E CA 1.252 57.341 56.400 -0.518 0.000 0.799 87 E CB -0.116 28.963 29.700 -1.036 0.000 0.752 87 E HN 0.368 nan 8.360 nan 0.000 0.449 88 L N 0.611 121.699 121.223 -0.225 0.000 2.056 88 L HA -0.183 4.157 4.340 0.000 0.000 0.207 88 L C 2.685 179.489 176.870 -0.110 0.000 1.078 88 L CA 0.788 55.514 54.840 -0.190 0.000 0.749 88 L CB -0.442 41.510 42.059 -0.178 0.000 0.901 88 L HN 0.209 nan 8.230 nan 0.000 0.433 89 L N -0.783 120.403 121.223 -0.061 0.000 2.083 89 L HA -0.275 4.065 4.340 0.000 0.000 0.209 89 L C 2.910 179.769 176.870 -0.018 0.000 1.083 89 L CA 1.090 55.914 54.840 -0.026 0.000 0.752 89 L CB -0.619 41.440 42.059 -0.000 0.000 0.899 89 L HN 0.486 nan 8.230 nan 0.000 0.433 90 C N -0.557 118.739 119.300 -0.007 0.000 2.413 90 C HA -0.129 4.331 4.460 0.000 0.000 0.276 90 C C 2.753 177.737 174.990 -0.011 0.000 1.248 90 C CA 0.904 59.933 59.018 0.018 0.000 1.742 90 C CB -0.454 27.334 27.740 0.080 0.000 2.017 90 C HN 0.357 nan 8.230 nan 0.000 0.481 91 V N 1.608 121.491 119.914 -0.052 0.000 2.270 91 V HA -0.147 3.974 4.120 0.000 0.000 0.245 91 V C 2.697 178.760 176.094 -0.053 0.000 1.043 91 V CA 2.262 64.525 62.300 -0.062 0.000 1.014 91 V CB -0.918 30.838 31.823 -0.111 0.000 0.645 91 V HN 0.633 nan 8.190 nan 0.000 0.447 92 V N -0.717 119.161 119.914 -0.059 0.000 2.427 92 V HA -0.182 3.938 4.120 0.000 0.000 0.248 92 V C 2.359 178.438 176.094 -0.025 0.000 1.051 92 V CA 1.756 64.030 62.300 -0.044 0.000 1.048 92 V CB -1.008 30.787 31.823 -0.046 0.000 0.666 92 V HN 0.402 nan 8.190 nan 0.000 0.456 93 R N 0.897 121.387 120.500 -0.018 0.000 2.189 93 R HA 0.032 4.373 4.340 0.000 0.000 0.223 93 R C 1.675 177.972 176.300 -0.005 0.000 1.092 93 R CA 1.290 57.386 56.100 -0.007 0.000 0.989 93 R CB -0.391 29.909 30.300 -0.001 0.000 0.876 93 R HN 0.599 nan 8.270 nan 0.000 0.457 94 N N -0.465 118.230 118.700 -0.008 0.000 2.270 94 N HA 0.037 4.777 4.740 0.000 0.000 0.198 94 N C 0.613 176.118 175.510 -0.007 0.000 1.117 94 N CA 0.842 53.890 53.050 -0.004 0.000 0.845 94 N CB 1.549 40.036 38.487 0.000 0.000 0.980 94 N HN 0.397 nan 8.380 nan 0.000 0.486 95 G N -0.322 108.471 108.800 -0.011 0.000 2.179 95 G HA2 -0.171 3.789 3.960 0.000 0.000 0.220 95 G HA3 -0.171 3.789 3.960 0.000 0.000 0.220 95 G C 0.341 175.230 174.900 -0.018 0.000 0.990 95 G CA -0.116 44.978 45.100 -0.011 0.000 0.646 95 G HN 0.571 nan 8.290 nan 0.000 0.517 96 G N -0.563 108.219 108.800 -0.029 0.000 3.016 96 G HA2 0.911 4.871 3.960 0.000 0.000 0.270 96 G HA3 0.911 4.871 3.960 0.000 0.000 0.270 96 G C -0.332 174.537 174.900 -0.052 0.000 1.352 96 G CA -0.230 44.847 45.100 -0.039 0.000 1.060 96 G HN 1.102 nan 8.290 nan 0.000 0.538 97 R N -1.859 118.604 120.500 -0.062 0.000 2.771 97 R HA 0.689 5.029 4.340 0.000 0.000 0.274 97 R C -1.814 174.424 176.300 -0.102 0.000 0.987 97 R CA -0.830 55.222 56.100 -0.079 0.000 0.908 97 R CB 1.568 31.831 30.300 -0.061 0.000 1.213 97 R HN 0.254 nan 8.270 nan 0.000 0.468 98 I N 2.869 123.353 120.570 -0.144 0.000 2.330 98 I HA 0.211 4.382 4.170 0.000 0.000 0.289 98 I C 0.694 176.725 176.117 -0.144 0.000 1.001 98 I CA -0.525 60.666 61.300 -0.182 0.000 1.193 98 I CB 1.953 39.758 38.000 -0.325 0.000 1.345 98 I HN 0.615 nan 8.210 nan 0.000 0.461 99 V N 4.216 124.080 119.914 -0.082 0.000 2.331 99 V HA -0.014 4.106 4.120 0.000 0.000 0.242 99 V C 0.434 176.504 176.094 -0.039 0.000 1.034 99 V CA 1.552 63.819 62.300 -0.054 0.000 1.027 99 V CB -0.587 31.220 31.823 -0.028 0.000 0.667 99 V HN 0.963 nan 8.190 nan 0.000 0.457 100 D N -2.374 118.031 120.400 0.008 0.000 2.825 100 D HA 0.474 5.114 4.640 0.000 0.000 0.327 100 D C -1.157 175.238 176.300 0.160 0.000 1.277 100 D CA -0.475 53.550 54.000 0.041 0.000 0.950 100 D CB 2.148 42.963 40.800 0.024 0.000 1.438 100 D HN -0.026 nan 8.370 nan 0.000 0.526 101 V N -0.413 119.561 119.914 0.100 0.000 2.808 101 V HA 0.639 4.759 4.120 0.000 0.000 0.308 101 V C -1.484 174.602 176.094 -0.014 0.000 1.099 101 V CA -0.609 61.720 62.300 0.050 0.000 0.920 101 V CB 1.441 33.285 31.823 0.036 0.000 1.014 101 V HN 0.616 nan 8.190 nan 0.000 0.425 102 I N 6.433 126.977 120.570 -0.044 0.000 2.436 102 I HA 0.662 4.832 4.170 0.000 0.000 0.289 102 I C -0.842 175.271 176.117 -0.008 0.000 1.010 102 I CA -0.853 60.437 61.300 -0.017 0.000 1.098 102 I CB 1.963 39.956 38.000 -0.011 0.000 1.266 102 I HN 0.462 nan 8.210 nan 0.000 0.434 103 V N 6.388 126.310 119.914 0.013 0.000 2.841 103 V HA 0.381 4.501 4.120 0.000 0.000 0.310 103 V C -0.359 175.771 176.094 0.061 0.000 1.090 103 V CA -0.390 61.930 62.300 0.034 0.000 0.930 103 V CB 2.470 34.301 31.823 0.013 0.000 1.014 103 V HN 0.736 nan 8.190 nan 0.000 0.425 104 E N 4.379 124.612 120.200 0.055 0.000 2.398 104 E HA 0.221 4.571 4.350 0.000 0.000 0.263 104 E C -1.001 175.667 176.600 0.114 0.000 1.046 104 E CA -0.003 56.441 56.400 0.074 0.000 0.908 104 E CB 0.504 30.228 29.700 0.040 0.000 0.963 104 E HN 0.640 nan 8.360 nan 0.000 0.431 105 H N 3.264 122.358 119.070 0.041 0.000 2.717 105 H HA 0.171 4.727 4.556 0.000 0.000 0.366 105 H C -2.059 173.289 175.328 0.033 0.000 1.132 105 H CA -2.194 53.887 56.048 0.056 0.000 1.180 105 H CB 2.098 31.928 29.762 0.114 0.000 1.678 105 H HN 0.319 nan 8.280 nan 0.000 0.537 106 P HA -0.070 nan 4.420 nan 0.000 0.230 106 P C 0.813 178.128 177.300 0.025 0.000 1.158 106 P CA 0.611 63.668 63.100 -0.073 0.000 0.769 106 P CB 0.922 32.531 31.700 -0.153 0.000 0.807 107 V N -2.211 117.846 119.914 0.238 0.000 2.911 107 V HA 0.041 4.161 4.120 0.000 0.000 0.237 107 V C 1.485 177.435 176.094 -0.239 0.000 1.156 107 V CA 0.835 63.108 62.300 -0.046 0.000 1.180 107 V CB -0.756 30.955 31.823 -0.187 0.000 0.932 107 V HN -0.119 nan 8.190 nan 0.000 0.483 108 Y N 1.140 121.528 120.300 0.148 0.000 2.532 108 Y HA 0.531 5.081 4.550 0.000 0.000 0.283 108 Y C 1.747 177.664 175.900 0.028 0.000 1.181 108 Y CA 0.334 58.431 58.100 -0.005 0.000 1.256 108 Y CB 0.249 38.602 38.460 -0.180 0.000 1.112 108 Y HN 0.297 nan 8.280 nan 0.000 0.521 109 G N 1.127 110.020 108.800 0.155 0.000 5.229 109 G HA2 -0.325 3.635 3.960 0.000 0.000 0.250 109 G HA3 -0.325 3.635 3.960 0.000 0.000 0.250 109 G C 0.245 175.223 174.900 0.129 0.000 1.380 109 G CA 0.664 45.829 45.100 0.109 0.000 0.933 109 G HN 0.462 nan 8.290 nan 0.000 0.731 110 E N 0.009 120.286 120.200 0.128 0.000 2.412 110 E HA 0.661 5.011 4.350 0.000 0.000 0.279 110 E C -0.422 176.223 176.600 0.074 0.000 0.984 110 E CA -0.843 55.622 56.400 0.107 0.000 0.788 110 E CB 2.081 31.817 29.700 0.059 0.000 1.277 110 E HN 1.231 nan 8.360 nan 0.000 0.455 111 I N -1.496 119.106 120.570 0.052 0.000 2.608 111 I HA 0.640 4.810 4.170 0.000 0.000 0.295 111 I C -0.753 175.359 176.117 -0.009 0.000 1.049 111 I CA -1.151 60.139 61.300 -0.017 0.000 1.063 111 I CB 2.271 40.237 38.000 -0.057 0.000 1.248 111 I HN 0.513 nan 8.210 nan 0.000 0.424 112 R N 3.621 124.105 120.500 -0.027 0.000 2.393 112 R HA 0.699 5.040 4.340 0.000 0.000 0.315 112 R C -0.642 175.649 176.300 -0.015 0.000 0.952 112 R CA -0.409 55.683 56.100 -0.014 0.000 0.842 112 R CB 1.882 32.174 30.300 -0.013 0.000 1.163 112 R HN 1.068 nan 8.270 nan 0.000 0.450 113 G N 4.135 112.936 108.800 0.002 0.000 2.473 113 G HA2 0.500 4.460 3.960 0.000 0.000 0.321 113 G HA3 0.500 4.460 3.960 0.000 0.000 0.321 113 G C -0.536 174.381 174.900 0.027 0.000 1.200 113 G CA -0.776 44.334 45.100 0.016 0.000 0.963 113 G HN 0.518 nan 8.290 nan 0.000 0.483 114 I N 1.091 121.683 120.570 0.036 0.000 2.385 114 I HA 0.317 4.487 4.170 0.000 0.000 0.294 114 I C 0.434 176.567 176.117 0.028 0.000 0.988 114 I CA -0.421 60.894 61.300 0.025 0.000 1.265 114 I CB 1.822 39.835 38.000 0.023 0.000 1.388 114 I HN 0.429 nan 8.210 nan 0.000 0.480 115 I N 1.945 122.476 120.570 -0.064 0.000 3.518 115 I HA 0.066 4.236 4.170 0.000 0.000 0.260 115 I C 0.187 176.196 176.117 -0.181 0.000 1.148 115 I CA 0.132 61.284 61.300 -0.247 0.000 1.440 115 I CB 0.242 37.989 38.000 -0.421 0.000 1.485 115 I HN 0.623 nan 8.210 nan 0.000 0.456 116 D N 2.238 122.557 120.400 -0.135 0.000 2.812 116 D HA -0.130 4.510 4.640 0.000 0.000 0.237 116 D C -0.694 175.554 176.300 -0.086 0.000 1.162 116 D CA 0.527 54.477 54.000 -0.084 0.000 0.740 116 D CB -0.573 40.208 40.800 -0.032 0.000 1.000 116 D HN 0.185 nan 8.370 nan 0.000 0.416 117 V N -0.835 118.999 119.914 -0.132 0.000 2.588 117 V HA 0.859 4.980 4.120 0.000 0.000 0.304 117 V C 0.749 176.789 176.094 -0.091 0.000 1.042 117 V CA 0.133 62.370 62.300 -0.104 0.000 0.877 117 V CB 2.063 33.799 31.823 -0.145 0.000 0.996 117 V HN 0.413 nan 8.190 nan 0.000 0.425 118 S N 1.056 116.722 115.700 -0.056 0.000 2.847 118 S HA 0.459 4.929 4.470 0.000 0.000 0.254 118 S C 0.391 174.972 174.600 -0.033 0.000 1.039 118 S CA 0.270 58.442 58.200 -0.047 0.000 1.113 118 S CB -0.213 62.966 63.200 -0.035 0.000 1.092 118 S HN 1.762 nan 8.310 nan 0.000 0.620 119 S N 0.096 115.780 115.700 -0.027 0.000 2.607 119 S HA 0.552 5.022 4.470 0.000 0.000 0.273 119 S C 0.338 174.932 174.600 -0.011 0.000 1.148 119 S CA -0.533 57.657 58.200 -0.015 0.000 0.833 119 S CB 1.624 64.820 63.200 -0.007 0.000 1.130 119 S HN 0.083 nan 8.310 nan 0.000 0.470 120 E N 0.617 120.814 120.200 -0.005 0.000 2.110 120 E HA -0.196 4.155 4.350 0.000 0.000 0.193 120 E C 1.682 178.288 176.600 0.010 0.000 0.988 120 E CA 1.570 57.970 56.400 0.001 0.000 0.804 120 E CB -0.139 29.562 29.700 0.003 0.000 0.745 120 E HN 0.778 nan 8.360 nan 0.000 0.458 121 E N 0.298 120.504 120.200 0.010 0.000 2.077 121 E HA -0.233 4.118 4.350 0.000 0.000 0.193 121 E C 1.805 178.421 176.600 0.027 0.000 0.989 121 E CA 1.303 57.712 56.400 0.016 0.000 0.800 121 E CB 0.052 29.759 29.700 0.012 0.000 0.746 121 E HN 0.344 nan 8.360 nan 0.000 0.452 122 E N -0.095 120.119 120.200 0.023 0.000 2.150 122 E HA -0.149 4.202 4.350 0.000 0.000 0.193 122 E C 2.188 178.830 176.600 0.070 0.000 0.985 122 E CA 1.039 57.462 56.400 0.039 0.000 0.814 122 E CB 0.162 29.871 29.700 0.016 0.000 0.752 122 E HN 0.155 nan 8.360 nan 0.000 0.466 123 V N 1.621 121.561 119.914 0.044 0.000 2.261 123 V HA -0.265 3.855 4.120 0.000 0.000 0.246 123 V C 2.316 178.481 176.094 0.118 0.000 1.047 123 V CA 1.544 63.884 62.300 0.066 0.000 1.015 123 V CB -0.445 31.387 31.823 0.015 0.000 0.642 123 V HN 0.275 nan 8.190 nan 0.000 0.446 124 L N -0.489 120.775 121.223 0.069 0.000 2.079 124 L HA -0.214 4.126 4.340 0.000 0.000 0.210 124 L C 2.566 179.469 176.870 0.056 0.000 1.081 124 L CA 1.708 56.581 54.840 0.056 0.000 0.752 124 L CB -0.716 41.362 42.059 0.032 0.000 0.896 124 L HN 0.324 nan 8.230 nan 0.000 0.433 125 K N -0.492 119.946 120.400 0.064 0.000 2.097 125 K HA -0.176 4.144 4.320 0.000 0.000 0.205 125 K C 2.079 178.712 176.600 0.056 0.000 1.050 125 K CA 1.367 57.683 56.287 0.048 0.000 0.938 125 K CB -0.249 32.281 32.500 0.050 0.000 0.718 125 K HN 0.126 nan 8.250 nan 0.000 0.442 126 F N 1.609 121.550 119.950 -0.014 0.000 2.113 126 F HA -0.214 4.314 4.527 0.000 0.000 0.297 126 F C 1.948 177.741 175.800 -0.011 0.000 1.103 126 F CA 1.095 59.086 58.000 -0.015 0.000 1.248 126 F CB -0.169 38.818 39.000 -0.021 0.000 0.999 126 F HN -0.295 nan 8.300 nan 0.000 0.475 127 V N 0.826 120.764 119.914 0.041 0.000 2.261 127 V HA -0.331 3.789 4.120 0.000 0.000 0.246 127 V C 2.240 178.263 176.094 -0.118 0.000 1.047 127 V CA 2.202 64.478 62.300 -0.040 0.000 1.015 127 V CB -1.027 30.840 31.823 0.072 0.000 0.642 127 V HN 0.403 nan 8.190 nan 0.000 0.446 128 N N -0.032 118.628 118.700 -0.067 0.000 2.036 128 N HA -0.137 4.603 4.740 0.000 0.000 0.195 128 N C 0.867 176.312 175.510 -0.108 0.000 1.037 128 N CA 1.166 54.178 53.050 -0.063 0.000 0.855 128 N CB -0.469 37.998 38.487 -0.033 0.000 1.033 128 N HN 0.385 nan 8.380 nan 0.000 0.423 134 K N 0.880 121.263 120.400 -0.028 0.000 2.646 134 K HA 0.230 4.550 4.320 0.000 0.000 0.206 134 K C 0.227 176.820 176.600 -0.011 0.000 1.069 134 K CA 0.492 56.768 56.287 -0.017 0.000 1.067 134 K CB 0.891 33.384 32.500 -0.013 0.000 0.807 134 K HN 0.892 nan 8.250 nan 0.000 0.482 135 T N -1.904 112.643 114.554 -0.012 0.000 2.881 135 T HA 0.182 4.532 4.350 0.000 0.000 0.278 135 T C 0.204 174.906 174.700 0.004 0.000 0.982 135 T CA -0.878 61.221 62.100 -0.002 0.000 0.989 135 T CB 1.681 70.548 68.868 -0.002 0.000 1.058 135 T HN 0.095 nan 8.240 nan 0.000 0.529 136 E N 1.306 121.515 120.200 0.015 0.000 2.360 136 E HA 0.203 4.553 4.350 0.000 0.000 0.269 136 E C -2.221 174.391 176.600 0.020 0.000 1.022 136 E CA -1.634 54.778 56.400 0.019 0.000 0.887 136 E CB 0.117 29.834 29.700 0.028 0.000 0.990 136 E HN 0.374 nan 8.360 nan 0.000 0.426 137 P HA 0.003 nan 4.420 nan 0.000 0.271 137 P C 0.067 177.379 177.300 0.021 0.000 1.218 137 P CA -0.319 62.793 63.100 0.019 0.000 0.780 137 P CB 0.641 32.353 31.700 0.021 0.000 0.901 138 L N 2.009 123.243 121.223 0.017 0.000 2.202 138 L HA 0.071 4.411 4.340 0.000 0.000 0.205 138 L C 1.754 178.612 176.870 -0.019 0.000 1.083 138 L CA 1.261 56.112 54.840 0.018 0.000 0.790 138 L CB -0.920 41.151 42.059 0.020 0.000 0.942 138 L HN 0.367 nan 8.230 nan 0.000 0.452 139 L N -0.282 120.908 121.223 -0.055 0.000 2.711 139 L HA -0.052 4.288 4.340 0.000 0.000 0.242 139 L C 1.586 178.442 176.870 -0.023 0.000 1.153 139 L CA 0.745 55.527 54.840 -0.098 0.000 0.898 139 L CB -1.158 40.803 42.059 -0.165 0.000 1.044 139 L HN 0.388 nan 8.230 nan 0.000 0.437 140 T N -3.967 110.584 114.554 -0.005 0.000 3.037 140 T HA 0.146 4.496 4.350 0.000 0.000 0.251 140 T C 0.667 175.364 174.700 -0.005 0.000 1.079 140 T CA -0.322 61.781 62.100 0.006 0.000 1.067 140 T CB 0.173 69.046 68.868 0.008 0.000 0.948 140 T HN -0.086 nan 8.240 nan 0.000 0.496 141 L N 2.355 123.570 121.223 -0.014 0.000 2.439 141 L HA 0.381 4.722 4.340 0.000 0.000 0.269 141 L C 0.902 177.766 176.870 -0.011 0.000 1.179 141 L CA 0.452 55.276 54.840 -0.028 0.000 0.828 141 L CB 0.330 42.372 42.059 -0.029 0.000 1.106 141 L HN 0.404 nan 8.230 nan 0.000 0.467 142 S N 2.213 117.903 115.700 -0.018 0.000 3.641 142 S HA -0.180 4.291 4.470 0.000 0.000 0.346 142 S C 1.142 175.744 174.600 0.003 0.000 1.074 142 S CA 0.921 59.117 58.200 -0.005 0.000 1.026 142 S CB -1.866 61.337 63.200 0.005 0.000 0.908 142 S HN 1.463 nan 8.310 nan 0.000 0.479 143 G N -0.138 108.664 108.800 0.003 0.000 2.233 143 G HA2 0.046 4.007 3.960 0.000 0.000 0.270 143 G HA3 0.046 4.007 3.960 0.000 0.000 0.270 143 G C 1.466 176.379 174.900 0.021 0.000 1.011 143 G CA 0.969 46.075 45.100 0.010 0.000 0.762 143 G HN 2.243 nan 8.290 nan 0.000 0.511 144 G N -3.013 105.805 108.800 0.029 0.000 2.179 144 G HA2 -0.051 3.910 3.960 0.000 0.000 0.260 144 G HA3 -0.051 3.910 3.960 0.000 0.000 0.260 144 G C 0.427 175.364 174.900 0.062 0.000 0.977 144 G CA 0.505 45.634 45.100 0.049 0.000 0.641 144 G HN 1.614 nan 8.290 nan 0.000 0.533 145 V N 4.244 124.171 119.914 0.021 0.000 2.455 145 V HA 0.624 4.744 4.120 0.000 0.000 0.273 145 V C 0.696 176.783 176.094 -0.011 0.000 1.045 145 V CA 0.315 62.581 62.300 -0.056 0.000 0.976 145 V CB 0.696 32.494 31.823 -0.040 0.000 0.993 145 V HN 0.667 nan 8.190 nan 0.000 0.475 146 H N 3.997 122.977 119.070 -0.150 0.000 2.948 146 H HA 0.677 5.233 4.556 0.000 0.000 0.315 146 H C -1.740 173.449 175.328 -0.232 0.000 1.360 146 H CA -1.206 54.725 56.048 -0.194 0.000 1.125 146 H CB 1.711 31.316 29.762 -0.261 0.000 1.844 146 H HN 0.401 nan 8.280 nan 0.000 0.529 147 L N 1.021 122.164 121.223 -0.132 0.000 2.341 147 L HA 0.446 4.786 4.340 0.000 0.000 0.267 147 L C -0.591 176.126 176.870 -0.256 0.000 1.009 147 L CA -0.818 53.922 54.840 -0.168 0.000 0.819 147 L CB 1.962 43.978 42.059 -0.072 0.000 1.323 147 L HN 0.540 nan 8.230 nan 0.000 0.425 148 H N 0.188 119.278 119.070 0.032 0.000 2.717 148 H HA 0.358 4.914 4.556 0.000 0.000 0.366 148 H C -1.013 174.307 175.328 -0.014 0.000 1.132 148 H CA -0.640 55.418 56.048 0.017 0.000 1.180 148 H CB 2.417 32.184 29.762 0.008 0.000 1.678 148 H HN 0.427 nan 8.280 nan 0.000 0.537 149 T N 4.523 119.149 114.554 0.120 0.000 2.744 149 T HA 0.328 4.678 4.350 0.000 0.000 0.291 149 T C 0.612 175.326 174.700 0.024 0.000 0.957 149 T CA -0.538 61.588 62.100 0.044 0.000 1.002 149 T CB 0.176 69.054 68.868 0.018 0.000 0.919 149 T HN 0.233 nan 8.240 nan 0.000 0.468 150 I N 3.431 124.003 120.570 0.002 0.000 2.404 150 I HA 0.413 4.583 4.170 0.000 0.000 0.293 150 I C 0.452 176.544 176.117 -0.042 0.000 0.992 150 I CA -0.763 60.519 61.300 -0.029 0.000 1.149 150 I CB 1.731 39.715 38.000 -0.027 0.000 1.315 150 I HN 0.642 nan 8.210 nan 0.000 0.446 151 E N 3.773 123.943 120.200 -0.050 0.000 2.221 151 E HA 0.850 5.200 4.350 0.000 0.000 0.268 151 E C -0.900 175.669 176.600 -0.052 0.000 0.933 151 E CA -0.857 55.511 56.400 -0.052 0.000 0.809 151 E CB 2.928 32.602 29.700 -0.044 0.000 1.190 151 E HN 0.730 nan 8.360 nan 0.000 0.406 152 A N 2.022 124.807 122.820 -0.057 0.000 2.594 152 A HA 0.518 4.838 4.320 0.000 0.000 0.291 152 A C -2.440 175.125 177.584 -0.032 0.000 1.105 152 A CA -1.310 50.700 52.037 -0.044 0.000 0.694 152 A CB 1.186 20.157 19.000 -0.049 0.000 1.291 152 A HN 0.363 nan 8.150 nan 0.000 0.410 153 P HA 0.031 nan 4.420 nan 0.000 0.219 153 P C -0.346 177.005 177.300 0.085 0.000 1.150 153 P CA 1.986 65.108 63.100 0.036 0.000 0.814 153 P CB -0.017 31.706 31.700 0.037 0.000 0.787 154 D N -4.529 115.902 120.400 0.051 0.000 2.671 154 D HA 0.116 4.756 4.640 0.000 0.000 0.273 154 D C 0.537 176.833 176.300 -0.005 0.000 1.264 154 D CA -0.720 53.345 54.000 0.109 0.000 0.788 154 D CB 0.115 41.047 40.800 0.221 0.000 1.324 154 D HN -0.337 nan 8.370 nan 0.000 0.424 155 E N 0.234 120.435 120.200 0.003 0.000 2.110 155 E HA -0.216 4.134 4.350 0.000 0.000 0.193 155 E C 1.446 178.053 176.600 0.012 0.000 0.988 155 E CA 1.269 57.652 56.400 -0.029 0.000 0.804 155 E CB -0.047 29.658 29.700 0.008 0.000 0.745 155 E HN 0.753 nan 8.360 nan 0.000 0.458 156 E N 0.595 120.823 120.200 0.047 0.000 2.058 156 E HA -0.101 4.249 4.350 0.000 0.000 0.194 156 E C 0.527 177.138 176.600 0.019 0.000 0.997 156 E CA 1.074 57.495 56.400 0.035 0.000 0.801 156 E CB 0.126 29.853 29.700 0.044 0.000 0.746 156 E HN 0.044 nan 8.360 nan 0.000 0.450 160 R N 1.293 121.796 120.500 0.006 0.000 2.081 160 R HA 0.061 4.401 4.340 0.000 0.000 0.235 160 R C 1.045 177.351 176.300 0.010 0.000 1.131 160 R CA 0.818 56.923 56.100 0.008 0.000 0.960 160 R CB -0.148 30.157 30.300 0.008 0.000 0.856 160 R HN 0.043 nan 8.270 nan 0.000 0.436 164 E N 1.523 121.744 120.200 0.035 0.000 2.072 164 E HA -0.103 4.247 4.350 0.000 0.000 0.191 164 E C 1.903 178.551 176.600 0.079 0.000 0.985 164 E CA 1.169 57.596 56.400 0.045 0.000 0.801 164 E CB 0.013 29.738 29.700 0.042 0.000 0.750 164 E HN 0.415 nan 8.360 nan 0.000 0.452 165 L N 0.776 122.063 121.223 0.106 0.000 2.131 165 L HA -0.175 4.165 4.340 0.000 0.000 0.210 165 L C 2.651 179.613 176.870 0.153 0.000 1.092 165 L CA 1.183 56.142 54.840 0.198 0.000 0.759 165 L CB -0.307 41.851 42.059 0.166 0.000 0.903 165 L HN 0.098 nan 8.230 nan 0.000 0.435 166 K N 0.679 121.128 120.400 0.081 0.000 2.025 166 K HA -0.201 4.119 4.320 0.000 0.000 0.207 166 K C 2.114 178.720 176.600 0.010 0.000 1.049 166 K CA 1.380 57.693 56.287 0.044 0.000 0.933 166 K CB 0.057 32.575 32.500 0.029 0.000 0.714 166 K HN 0.118 nan 8.250 nan 0.000 0.438 167 K N 0.460 120.865 120.400 0.008 0.000 2.211 167 K HA -0.113 4.207 4.320 0.000 0.000 0.204 167 K C 1.570 178.136 176.600 -0.057 0.000 1.047 167 K CA 1.346 57.623 56.287 -0.017 0.000 0.935 167 K CB 0.100 32.597 32.500 -0.005 0.000 0.728 167 K HN 0.132 nan 8.250 nan 0.000 0.452 168 K N -0.533 119.822 120.400 -0.076 0.000 2.444 168 K HA 0.051 4.371 4.320 0.000 0.000 0.193 168 K C 0.653 177.005 176.600 -0.413 0.000 1.024 168 K CA 0.498 56.643 56.287 -0.238 0.000 1.077 168 K CB 0.729 33.087 32.500 -0.237 0.000 0.833 168 K HN 0.308 nan 8.250 nan 0.000 0.517 169 G N 1.245 109.919 108.800 -0.209 0.000 2.179 169 G HA2 -0.268 3.692 3.960 0.000 0.000 0.257 169 G HA3 -0.268 3.692 3.960 0.000 0.000 0.257 169 G C 0.451 175.267 174.900 -0.140 0.000 1.010 169 G CA 0.079 45.078 45.100 -0.169 0.000 0.736 169 G HN 0.258 nan 8.290 nan 0.000 0.513 170 F N -0.028 119.941 119.950 0.031 0.000 2.270 170 F HA 0.349 4.876 4.527 0.000 0.000 0.295 170 F C 2.100 177.919 175.800 0.033 0.000 1.087 170 F CA 0.160 58.195 58.000 0.058 0.000 1.365 170 F CB -0.226 38.818 39.000 0.073 0.000 1.056 170 F HN 0.151 nan 8.300 nan 0.000 0.506 171 L N 1.485 122.834 121.223 0.210 0.000 2.514 171 L HA -0.009 4.331 4.340 0.000 0.000 0.280 171 L C -0.034 176.870 176.870 0.055 0.000 1.223 171 L CA 0.176 55.080 54.840 0.105 0.000 0.864 171 L CB 0.301 42.405 42.059 0.074 0.000 1.118 171 L HN -0.046 nan 8.230 nan 0.000 0.494 172 I N 3.587 124.171 120.570 0.023 0.000 2.315 172 I HA 0.183 4.353 4.170 0.000 0.000 0.291 172 I C -0.026 176.093 176.117 0.003 0.000 1.006 172 I CA -0.185 61.117 61.300 0.004 0.000 1.265 172 I CB 0.873 38.861 38.000 -0.021 0.000 1.387 172 I HN 0.644 nan 8.210 nan 0.000 0.475 173 E N 6.595 126.797 120.200 0.004 0.000 2.292 173 E HA 0.687 5.037 4.350 0.000 0.000 0.272 173 E C -1.401 175.199 176.600 -0.000 0.000 0.881 173 E CA -0.907 55.494 56.400 0.003 0.000 0.754 173 E CB 2.635 32.338 29.700 0.006 0.000 1.201 173 E HN 0.500 nan 8.360 nan 0.000 0.425 174 E N 0.000 120.199 120.200 -0.001 0.000 2.725 174 E HA 0.000 4.350 4.350 0.000 0.000 0.291 174 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 174 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 174 E HN 0.000 nan 8.360 nan 0.000 0.440