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 2e7s_1_N DATA FIRST_RESID 31 DATA SEQUENCE LEEQLNKSLK TIASQKAAIE NYNQLKEDYN TLKRELSDRD DEVKRLREDI DATA SEQUENCE AKENELRTKA EEEADKLNKE VEDLTASLFD EANNLVADAR XEKYAIEILN DATA SEQUENCE KRLTEQLREK D 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 31 L HA 0.000 nan 4.340 nan 0.000 0.249 31 L C 0.000 176.870 176.870 0.000 0.000 1.165 31 L CA 0.000 54.840 54.840 0.000 0.000 0.813 31 L CB 0.000 42.059 42.059 0.000 0.000 0.961 32 E N 1.401 121.601 120.200 0.000 0.000 2.021 32 E HA -0.210 4.140 4.350 0.000 0.000 0.189 32 E C 1.319 177.919 176.600 0.000 0.000 0.980 32 E CA 1.268 57.668 56.400 0.000 0.000 0.803 32 E CB -0.171 29.529 29.700 0.000 0.000 0.766 32 E HN 0.319 nan 8.360 nan 0.000 0.449 33 E N 0.064 120.264 120.200 0.000 0.000 2.428 33 E HA -0.132 4.218 4.350 0.000 0.000 0.199 33 E C 1.051 177.650 176.600 -0.000 0.000 1.172 33 E CA 0.536 56.936 56.400 -0.000 0.000 0.941 33 E CB 0.156 29.856 29.700 -0.000 0.000 1.001 33 E HN 0.298 nan 8.360 nan 0.000 0.501 34 Q N -1.321 118.479 119.800 -0.000 0.000 2.035 34 Q HA 0.269 4.609 4.340 0.000 0.000 0.158 34 Q C 1.268 177.268 176.000 -0.000 0.000 0.557 34 Q CA 0.167 55.970 55.803 -0.000 0.000 0.817 34 Q CB -0.332 28.405 28.738 -0.000 0.000 1.066 34 Q HN 0.332 nan 8.270 nan 0.000 0.353 35 L N 2.015 123.238 121.223 0.000 0.000 2.551 35 L HA -0.125 4.215 4.340 0.000 0.000 0.230 35 L C 1.514 178.384 176.870 0.000 0.000 1.163 35 L CA 1.094 55.934 54.840 0.000 0.000 0.826 35 L CB -0.419 41.641 42.059 0.000 0.000 0.943 35 L HN 0.346 nan 8.230 nan 0.000 0.452 36 N N 0.558 119.258 118.700 0.000 0.000 2.187 36 N HA -0.116 4.624 4.740 0.000 0.000 0.190 36 N C 1.697 177.207 175.510 0.000 0.000 1.052 36 N CA 1.112 54.162 53.050 0.000 0.000 0.863 36 N CB 0.037 38.525 38.487 0.000 0.000 1.041 36 N HN -0.031 nan 8.380 nan 0.000 0.447 37 K N 0.036 120.436 120.400 -0.000 0.000 2.144 37 K HA -0.193 4.128 4.320 0.000 0.000 0.209 37 K C 2.088 178.688 176.600 -0.000 0.000 1.047 37 K CA 1.456 57.743 56.287 -0.000 0.000 0.927 37 K CB -0.353 32.147 32.500 -0.001 0.000 0.716 37 K HN 0.176 nan 8.250 nan 0.000 0.454 38 S N 0.914 116.614 115.700 -0.000 0.000 2.336 38 S HA -0.134 4.337 4.470 0.000 0.000 0.214 38 S C 1.898 176.498 174.600 0.000 0.000 1.032 38 S CA 1.022 59.222 58.200 -0.000 0.000 1.001 38 S CB -0.320 62.880 63.200 -0.000 0.000 0.953 38 S HN 0.239 nan 8.310 nan 0.000 0.430 39 L N 2.577 123.801 121.223 0.001 0.000 1.990 39 L HA -0.126 4.214 4.340 0.000 0.000 0.213 39 L C 2.405 179.276 176.870 0.001 0.000 1.072 39 L CA 2.512 57.353 54.840 0.001 0.000 0.755 39 L CB -0.989 41.070 42.059 0.001 0.000 0.889 39 L HN 0.412 nan 8.230 nan 0.000 0.432 40 K N -0.899 119.501 120.400 0.001 0.000 1.980 40 K HA -0.285 4.035 4.320 0.000 0.000 0.223 40 K C 1.906 178.507 176.600 0.001 0.000 1.052 40 K CA 3.011 59.299 56.287 0.001 0.000 0.974 40 K CB -0.804 31.697 32.500 0.001 0.000 0.734 40 K HN 0.604 nan 8.250 nan 0.000 0.447 41 T N -0.374 114.180 114.554 0.000 0.000 2.897 41 T HA -0.130 4.220 4.350 0.000 0.000 0.271 41 T C 2.048 176.747 174.700 -0.000 0.000 1.084 41 T CA 1.454 63.554 62.100 -0.001 0.000 1.123 41 T CB -0.440 68.427 68.868 -0.002 0.000 0.865 41 T HN 0.321 nan 8.240 nan 0.000 0.496 42 I N 1.401 121.971 120.570 0.000 0.000 2.252 42 I HA -0.064 4.106 4.170 0.000 0.000 0.245 42 I C 3.088 179.206 176.117 0.002 0.000 1.102 42 I CA 1.220 62.520 61.300 0.001 0.000 1.385 42 I CB -0.457 37.544 38.000 0.001 0.000 1.064 42 I HN 0.352 nan 8.210 nan 0.000 0.414 43 A N -0.746 122.076 122.820 0.003 0.000 2.016 43 A HA -0.140 4.180 4.320 0.000 0.000 0.217 43 A C 2.314 179.901 177.584 0.006 0.000 1.162 43 A CA 1.382 53.422 52.037 0.005 0.000 0.662 43 A CB -0.497 18.506 19.000 0.006 0.000 0.812 43 A HN 0.335 nan 8.150 nan 0.000 0.450 44 S N -0.916 114.786 115.700 0.004 0.000 2.595 44 S HA -0.101 4.369 4.470 0.000 0.000 0.235 44 S C 1.632 176.234 174.600 0.003 0.000 0.974 44 S CA 1.347 59.549 58.200 0.004 0.000 0.942 44 S CB -0.292 62.909 63.200 0.001 0.000 0.766 44 S HN 0.728 nan 8.310 nan 0.000 0.536 45 Q N -0.232 119.569 119.800 0.003 0.000 2.532 45 Q HA 0.193 4.533 4.340 0.000 0.000 0.247 45 Q C 2.025 178.029 176.000 0.006 0.000 0.872 45 Q CA 0.015 55.818 55.803 0.001 0.000 0.963 45 Q CB -0.260 28.476 28.738 -0.003 0.000 1.159 45 Q HN 0.364 nan 8.270 nan 0.000 0.598 46 K N 1.911 122.316 120.400 0.009 0.000 1.991 46 K HA -0.175 4.145 4.320 0.000 0.000 0.212 46 K C 2.024 178.636 176.600 0.020 0.000 1.049 46 K CA 1.598 57.893 56.287 0.014 0.000 0.932 46 K CB -0.258 32.249 32.500 0.012 0.000 0.717 46 K HN 0.136 nan 8.250 nan 0.000 0.441 47 A N 1.471 124.302 122.820 0.018 0.000 1.849 47 A HA -0.189 4.131 4.320 0.000 0.000 0.217 47 A C 2.498 180.100 177.584 0.030 0.000 1.202 47 A CA 2.849 54.900 52.037 0.022 0.000 0.629 47 A CB -1.347 17.663 19.000 0.016 0.000 0.834 47 A HN 0.619 nan 8.150 nan 0.000 0.447 48 A N -0.090 122.745 122.820 0.024 0.000 1.894 48 A HA -0.279 4.041 4.320 0.000 0.000 0.220 48 A C 2.141 179.755 177.584 0.050 0.000 1.237 48 A CA 2.307 54.360 52.037 0.027 0.000 0.660 48 A CB -0.982 18.023 19.000 0.008 0.000 0.835 48 A HN 0.619 nan 8.150 nan 0.000 0.461 49 I N -1.081 119.515 120.570 0.044 0.000 2.286 49 I HA -0.206 3.964 4.170 0.000 0.000 0.245 49 I C 2.492 178.681 176.117 0.121 0.000 1.104 49 I CA 1.548 62.894 61.300 0.077 0.000 1.397 49 I CB -0.539 37.488 38.000 0.044 0.000 1.072 49 I HN 0.596 nan 8.210 nan 0.000 0.417 50 E N 1.720 121.964 120.200 0.074 0.000 2.065 50 E HA -0.306 4.044 4.350 0.000 0.000 0.201 50 E C 1.872 178.512 176.600 0.068 0.000 1.016 50 E CA 1.871 58.309 56.400 0.062 0.000 0.818 50 E CB -0.059 29.664 29.700 0.039 0.000 0.749 50 E HN 0.415 nan 8.360 nan 0.000 0.453 51 N N -0.631 118.111 118.700 0.070 0.000 2.364 51 N HA -0.163 4.577 4.740 0.000 0.000 0.183 51 N C 1.405 176.968 175.510 0.089 0.000 1.022 51 N CA 0.915 54.003 53.050 0.062 0.000 0.883 51 N CB -0.270 38.251 38.487 0.056 0.000 0.965 51 N HN 0.378 nan 8.380 nan 0.000 0.438 52 Y N 1.588 121.887 120.300 -0.002 0.000 2.243 52 Y HA 0.039 4.589 4.550 0.000 0.000 0.293 52 Y C 1.897 177.800 175.900 0.004 0.000 1.124 52 Y CA 1.147 59.243 58.100 -0.006 0.000 1.159 52 Y CB -0.187 38.267 38.460 -0.010 0.000 1.008 52 Y HN -0.013 nan 8.280 nan 0.000 0.527 53 N N 0.394 119.129 118.700 0.057 0.000 2.062 53 N HA -0.191 4.549 4.740 0.000 0.000 0.191 53 N C 1.752 177.217 175.510 -0.074 0.000 1.042 53 N CA 1.740 54.770 53.050 -0.032 0.000 0.845 53 N CB -0.741 37.779 38.487 0.056 0.000 1.024 53 N HN 0.499 nan 8.380 nan 0.000 0.424 54 Q N 0.142 119.926 119.800 -0.025 0.000 2.268 54 Q HA -0.161 4.179 4.340 0.000 0.000 0.210 54 Q C 1.882 177.855 176.000 -0.045 0.000 0.988 54 Q CA 0.915 56.704 55.803 -0.023 0.000 0.883 54 Q CB -0.126 28.610 28.738 -0.004 0.000 0.911 54 Q HN 0.256 nan 8.270 nan 0.000 0.430 55 L N 0.246 121.416 121.223 -0.089 0.000 2.202 55 L HA -0.034 4.306 4.340 0.000 0.000 0.205 55 L C 2.109 178.900 176.870 -0.133 0.000 1.083 55 L CA 1.475 56.254 54.840 -0.101 0.000 0.790 55 L CB -0.074 41.916 42.059 -0.115 0.000 0.942 55 L HN -0.105 nan 8.230 nan 0.000 0.452 56 K N -0.569 119.666 120.400 -0.276 0.000 2.366 56 K HA -0.162 4.158 4.320 0.000 0.000 0.198 56 K C 1.947 178.539 176.600 -0.013 0.000 1.044 56 K CA 0.923 57.095 56.287 -0.192 0.000 0.973 56 K CB 0.090 32.346 32.500 -0.406 0.000 0.767 56 K HN 0.445 nan 8.250 nan 0.000 0.475 57 E N 0.744 120.917 120.200 -0.044 0.000 2.028 57 E HA -0.191 4.159 4.350 0.000 0.000 0.191 57 E C 0.937 177.534 176.600 -0.005 0.000 0.988 57 E CA 1.617 58.008 56.400 -0.016 0.000 0.799 57 E CB 0.145 29.834 29.700 -0.018 0.000 0.755 57 E HN 0.347 nan 8.360 nan 0.000 0.447 58 D N -0.315 120.085 120.400 0.001 0.000 2.269 58 D HA -0.149 4.491 4.640 0.000 0.000 0.208 58 D C 1.648 177.967 176.300 0.031 0.000 0.963 58 D CA 0.508 54.511 54.000 0.006 0.000 0.864 58 D CB -0.355 40.449 40.800 0.007 0.000 0.936 58 D HN 0.309 nan 8.370 nan 0.000 0.505 59 Y N 2.394 122.649 120.300 -0.075 0.000 2.145 59 Y HA -0.152 4.398 4.550 0.000 0.000 0.286 59 Y C 1.695 177.565 175.900 -0.050 0.000 1.145 59 Y CA 1.448 59.507 58.100 -0.068 0.000 1.148 59 Y CB -0.303 38.100 38.460 -0.096 0.000 0.981 59 Y HN -0.138 nan 8.280 nan 0.000 0.507 60 N N -0.926 117.657 118.700 -0.195 0.000 2.416 60 N HA -0.088 4.652 4.740 0.000 0.000 0.177 60 N C 1.605 177.006 175.510 -0.182 0.000 1.036 60 N CA 1.360 54.237 53.050 -0.288 0.000 0.901 60 N CB -0.330 38.086 38.487 -0.118 0.000 0.976 60 N HN 0.341 nan 8.380 nan 0.000 0.444 61 T N 1.505 115.995 114.554 -0.108 0.000 2.977 61 T HA 0.067 4.417 4.350 0.000 0.000 0.271 61 T C 1.945 176.591 174.700 -0.090 0.000 1.105 61 T CA 0.472 62.526 62.100 -0.076 0.000 1.116 61 T CB 0.137 68.979 68.868 -0.043 0.000 0.878 61 T HN 0.163 nan 8.240 nan 0.000 0.509 62 L N -0.026 121.118 121.223 -0.131 0.000 2.130 62 L HA 0.097 4.437 4.340 0.000 0.000 0.200 62 L C 2.578 179.354 176.870 -0.157 0.000 1.075 62 L CA 0.910 55.676 54.840 -0.123 0.000 0.768 62 L CB -0.385 41.605 42.059 -0.115 0.000 0.933 62 L HN 0.095 nan 8.230 nan 0.000 0.451 63 K N -0.001 120.243 120.400 -0.260 0.000 2.107 63 K HA -0.239 4.081 4.320 0.000 0.000 0.211 63 K C 2.230 178.751 176.600 -0.132 0.000 1.049 63 K CA 1.476 57.626 56.287 -0.228 0.000 0.927 63 K CB -0.114 32.206 32.500 -0.301 0.000 0.714 63 K HN 0.193 nan 8.250 nan 0.000 0.452 64 R N 0.997 121.427 120.500 -0.115 0.000 2.073 64 R HA -0.119 4.221 4.340 0.000 0.000 0.234 64 R C 1.886 178.150 176.300 -0.059 0.000 1.134 64 R CA 1.482 57.537 56.100 -0.075 0.000 0.952 64 R CB -0.694 29.568 30.300 -0.063 0.000 0.850 64 R HN 0.447 nan 8.270 nan 0.000 0.433 65 E N 0.618 120.782 120.200 -0.061 0.000 2.418 65 E HA -0.083 4.267 4.350 0.000 0.000 0.197 65 E C 1.653 178.227 176.600 -0.043 0.000 1.026 65 E CA 0.136 56.509 56.400 -0.045 0.000 0.862 65 E CB -0.029 29.646 29.700 -0.041 0.000 0.799 65 E HN 0.064 nan 8.360 nan 0.000 0.518 66 L N 0.106 121.296 121.223 -0.055 0.000 2.004 66 L HA 0.016 4.356 4.340 0.000 0.000 0.205 66 L C 1.552 178.400 176.870 -0.036 0.000 1.089 66 L CA 1.596 56.408 54.840 -0.045 0.000 0.756 66 L CB -0.268 41.757 42.059 -0.056 0.000 0.900 66 L HN -0.244 nan 8.230 nan 0.000 0.440 67 S N -0.209 115.467 115.700 -0.040 0.000 3.048 67 S HA -0.032 4.438 4.470 0.000 0.000 0.254 67 S C 0.549 175.132 174.600 -0.028 0.000 1.084 67 S CA 0.727 58.908 58.200 -0.031 0.000 1.195 67 S CB -0.689 62.492 63.200 -0.032 0.000 0.870 67 S HN 0.603 nan 8.310 nan 0.000 0.483 68 D N 0.717 121.100 120.400 -0.028 0.000 2.766 68 D HA 0.165 4.805 4.640 0.000 0.000 0.284 68 D C 1.932 178.220 176.300 -0.019 0.000 1.050 68 D CA 0.268 54.253 54.000 -0.024 0.000 0.945 68 D CB 0.367 41.151 40.800 -0.027 0.000 1.272 68 D HN 0.103 nan 8.370 nan 0.000 0.482 69 R N -0.138 120.351 120.500 -0.019 0.000 2.237 69 R HA 0.145 4.485 4.340 0.000 0.000 0.195 69 R C 0.960 177.252 176.300 -0.014 0.000 0.956 69 R CA 0.481 56.572 56.100 -0.015 0.000 1.029 69 R CB 0.192 30.483 30.300 -0.015 0.000 0.972 69 R HN 0.063 nan 8.270 nan 0.000 0.493 70 D N 0.890 121.281 120.400 -0.016 0.000 2.354 70 D HA -0.148 4.492 4.640 0.000 0.000 0.216 70 D C 0.912 177.205 176.300 -0.011 0.000 0.970 70 D CA 1.151 55.143 54.000 -0.013 0.000 0.905 70 D CB 0.165 40.955 40.800 -0.016 0.000 0.903 70 D HN 0.147 nan 8.370 nan 0.000 0.508 71 D N -0.315 120.078 120.400 -0.012 0.000 2.290 71 D HA -0.058 4.582 4.640 0.000 0.000 0.224 71 D C 1.735 178.030 176.300 -0.009 0.000 0.967 71 D CA 0.436 54.430 54.000 -0.010 0.000 0.893 71 D CB -0.215 40.579 40.800 -0.011 0.000 1.037 71 D HN 0.156 nan 8.370 nan 0.000 0.477 72 E N 1.052 121.247 120.200 -0.009 0.000 2.455 72 E HA -0.084 4.267 4.350 0.000 0.000 0.202 72 E C 2.124 178.720 176.600 -0.007 0.000 1.045 72 E CA 0.127 56.522 56.400 -0.008 0.000 0.872 72 E CB -0.144 29.551 29.700 -0.008 0.000 0.792 72 E HN 0.191 nan 8.360 nan 0.000 0.542 73 V N 0.870 120.780 119.914 -0.007 0.000 2.283 73 V HA -0.150 3.970 4.120 0.000 0.000 0.239 73 V C 2.130 178.221 176.094 -0.005 0.000 1.035 73 V CA 1.344 63.640 62.300 -0.006 0.000 1.018 73 V CB -0.278 31.542 31.823 -0.006 0.000 0.658 73 V HN 0.165 nan 8.190 nan 0.000 0.459 74 K N -0.034 120.363 120.400 -0.005 0.000 2.209 74 K HA -0.175 4.145 4.320 0.000 0.000 0.204 74 K C 2.276 178.873 176.600 -0.004 0.000 1.048 74 K CA 1.162 57.447 56.287 -0.004 0.000 0.940 74 K CB -0.161 32.336 32.500 -0.005 0.000 0.729 74 K HN 0.314 nan 8.250 nan 0.000 0.451 75 R N 1.496 121.993 120.500 -0.005 0.000 2.070 75 R HA -0.078 4.262 4.340 0.000 0.000 0.227 75 R C 2.004 178.302 176.300 -0.004 0.000 1.147 75 R CA 1.257 57.354 56.100 -0.005 0.000 0.924 75 R CB -0.409 29.888 30.300 -0.005 0.000 0.827 75 R HN 0.092 nan 8.270 nan 0.000 0.431 76 L N 0.754 121.975 121.223 -0.004 0.000 2.642 76 L HA -0.045 4.295 4.340 0.000 0.000 0.236 76 L C 2.530 179.398 176.870 -0.003 0.000 1.169 76 L CA 0.694 55.531 54.840 -0.004 0.000 0.851 76 L CB -0.292 41.764 42.059 -0.004 0.000 0.968 76 L HN 0.266 nan 8.230 nan 0.000 0.453 77 R N -0.369 120.129 120.500 -0.003 0.000 2.173 77 R HA -0.039 4.301 4.340 0.000 0.000 0.208 77 R C 1.939 178.238 176.300 -0.003 0.000 1.035 77 R CA 0.452 56.550 56.100 -0.003 0.000 1.004 77 R CB 0.206 30.504 30.300 -0.003 0.000 0.917 77 R HN 0.304 nan 8.270 nan 0.000 0.462 78 E N 0.624 120.822 120.200 -0.003 0.000 2.216 78 E HA -0.112 4.238 4.350 0.000 0.000 0.192 78 E C 0.935 177.534 176.600 -0.003 0.000 0.988 78 E CA 0.795 57.194 56.400 -0.003 0.000 0.834 78 E CB 0.030 29.729 29.700 -0.003 0.000 0.772 78 E HN 0.296 nan 8.360 nan 0.000 0.479 79 D N 0.470 120.868 120.400 -0.003 0.000 2.371 79 D HA -0.023 4.617 4.640 0.000 0.000 0.221 79 D C 1.627 177.926 176.300 -0.002 0.000 0.986 79 D CA 0.344 54.343 54.000 -0.003 0.000 0.899 79 D CB 0.180 40.978 40.800 -0.003 0.000 0.902 79 D HN 0.256 nan 8.370 nan 0.000 0.530 80 I N 0.223 120.792 120.570 -0.002 0.000 3.728 80 I HA 0.003 4.174 4.170 0.000 0.000 0.307 80 I C 1.915 178.031 176.117 -0.002 0.000 1.276 80 I CA 0.157 61.455 61.300 -0.002 0.000 1.285 80 I CB 0.291 38.290 38.000 -0.002 0.000 1.038 80 I HN -0.114 nan 8.210 nan 0.000 0.445 81 A N 0.246 123.065 122.820 -0.002 0.000 2.229 81 A HA 0.028 4.348 4.320 0.000 0.000 0.211 81 A C 2.222 179.805 177.584 -0.002 0.000 1.193 81 A CA 0.029 52.065 52.037 -0.002 0.000 0.879 81 A CB 0.056 19.055 19.000 -0.002 0.000 0.911 81 A HN 0.181 nan 8.150 nan 0.000 0.492 82 K N 0.671 121.070 120.400 -0.002 0.000 1.991 82 K HA -0.068 4.252 4.320 0.000 0.000 0.207 82 K C 1.343 177.942 176.600 -0.002 0.000 1.045 82 K CA 1.563 57.849 56.287 -0.002 0.000 0.937 82 K CB -0.184 32.315 32.500 -0.002 0.000 0.720 82 K HN 0.459 nan 8.250 nan 0.000 0.438 83 E N 0.148 120.347 120.200 -0.002 0.000 2.435 83 E HA -0.032 4.318 4.350 0.000 0.000 0.195 83 E C 1.515 178.114 176.600 -0.002 0.000 1.029 83 E CA 0.041 56.440 56.400 -0.002 0.000 0.865 83 E CB 0.176 29.874 29.700 -0.002 0.000 0.833 83 E HN 0.304 nan 8.360 nan 0.000 0.510 84 N N 1.005 119.704 118.700 -0.002 0.000 2.395 84 N HA -0.092 4.648 4.740 0.000 0.000 0.175 84 N C 1.430 176.939 175.510 -0.002 0.000 1.029 84 N CA 0.644 53.693 53.050 -0.002 0.000 0.897 84 N CB 0.349 38.835 38.487 -0.002 0.000 0.991 84 N HN 0.225 nan 8.380 nan 0.000 0.441 85 E N 0.040 120.239 120.200 -0.002 0.000 2.385 85 E HA 0.093 4.443 4.350 0.000 0.000 0.194 85 E C 1.646 178.245 176.600 -0.001 0.000 1.013 85 E CA 0.125 56.524 56.400 -0.001 0.000 0.866 85 E CB 0.359 30.058 29.700 -0.001 0.000 0.832 85 E HN 0.250 nan 8.360 nan 0.000 0.500 86 L N -0.072 121.150 121.223 -0.001 0.000 2.253 86 L HA 0.101 4.441 4.340 0.000 0.000 0.205 86 L C 2.121 178.990 176.870 -0.002 0.000 1.078 86 L CA 0.099 54.938 54.840 -0.002 0.000 0.805 86 L CB -0.005 42.053 42.059 -0.002 0.000 0.963 86 L HN -0.076 nan 8.230 nan 0.000 0.459 87 R N -0.267 120.232 120.500 -0.002 0.000 2.339 87 R HA 0.011 4.351 4.340 0.000 0.000 0.199 87 R C 1.652 177.951 176.300 -0.002 0.000 1.018 87 R CA 0.666 56.765 56.100 -0.002 0.000 1.036 87 R CB -0.677 29.622 30.300 -0.002 0.000 0.899 87 R HN 0.296 nan 8.270 nan 0.000 0.473 88 T N 0.091 114.644 114.554 -0.002 0.000 3.021 88 T HA 0.076 4.426 4.350 0.000 0.000 0.245 88 T C 1.574 176.273 174.700 -0.001 0.000 1.028 88 T CA 0.405 62.504 62.100 -0.001 0.000 1.139 88 T CB 0.315 69.182 68.868 -0.001 0.000 0.884 88 T HN 0.172 nan 8.240 nan 0.000 0.457 89 K N 1.488 121.887 120.400 -0.001 0.000 2.280 89 K HA 0.101 4.421 4.320 0.000 0.000 0.202 89 K C 2.383 178.982 176.600 -0.001 0.000 1.047 89 K CA 0.912 57.198 56.287 -0.001 0.000 0.942 89 K CB -0.092 32.408 32.500 -0.001 0.000 0.739 89 K HN 0.241 nan 8.250 nan 0.000 0.457 90 A N 1.696 124.515 122.820 -0.001 0.000 1.874 90 A HA -0.130 4.190 4.320 0.000 0.000 0.214 90 A C 1.637 179.220 177.584 -0.002 0.000 1.189 90 A CA 1.014 53.050 52.037 -0.002 0.000 0.615 90 A CB -0.222 18.776 19.000 -0.002 0.000 0.830 90 A HN 0.240 nan 8.150 nan 0.000 0.443 91 E N -0.114 120.085 120.200 -0.002 0.000 2.515 91 E HA -0.120 4.231 4.350 0.000 0.000 0.201 91 E C 1.266 177.865 176.600 -0.002 0.000 1.071 91 E CA 0.831 57.229 56.400 -0.002 0.000 0.880 91 E CB 0.001 29.699 29.700 -0.002 0.000 0.828 91 E HN 0.759 nan 8.360 nan 0.000 0.540 92 E N 0.587 120.786 120.200 -0.002 0.000 2.307 92 E HA -0.080 4.271 4.350 0.000 0.000 0.192 92 E C 1.903 178.503 176.600 -0.001 0.000 0.967 92 E CA 0.266 56.665 56.400 -0.001 0.000 1.042 92 E CB -0.050 29.650 29.700 -0.001 0.000 1.126 92 E HN 0.226 nan 8.360 nan 0.000 0.484 93 E N 1.584 121.783 120.200 -0.001 0.000 2.209 93 E HA -0.140 4.210 4.350 0.000 0.000 0.196 93 E C 1.807 178.406 176.600 -0.001 0.000 0.993 93 E CA 1.188 57.587 56.400 -0.001 0.000 0.819 93 E CB -0.096 29.604 29.700 -0.001 0.000 0.745 93 E HN 0.158 nan 8.360 nan 0.000 0.477 94 A N 1.164 123.983 122.820 -0.001 0.000 2.132 94 A HA -0.098 4.222 4.320 0.000 0.000 0.213 94 A C 1.900 179.483 177.584 -0.002 0.000 1.154 94 A CA 0.929 52.965 52.037 -0.002 0.000 0.753 94 A CB -0.130 18.869 19.000 -0.002 0.000 0.826 94 A HN 0.292 nan 8.150 nan 0.000 0.469 95 D N 1.224 121.622 120.400 -0.002 0.000 2.084 95 D HA -0.201 4.439 4.640 0.000 0.000 0.199 95 D C 1.972 178.271 176.300 -0.002 0.000 0.981 95 D CA 1.810 55.809 54.000 -0.002 0.000 0.841 95 D CB -0.167 40.632 40.800 -0.002 0.000 0.997 95 D HN 0.567 nan 8.370 nan 0.000 0.454 96 K N 0.544 120.943 120.400 -0.001 0.000 2.218 96 K HA -0.186 4.134 4.320 0.000 0.000 0.205 96 K C 2.339 178.939 176.600 -0.000 0.000 1.046 96 K CA 1.097 57.383 56.287 -0.000 0.000 0.933 96 K CB -0.525 31.975 32.500 0.000 0.000 0.728 96 K HN 0.171 nan 8.250 nan 0.000 0.454 97 L N 2.456 123.678 121.223 -0.001 0.000 2.017 97 L HA -0.118 4.222 4.340 0.000 0.000 0.208 97 L C 1.377 178.246 176.870 -0.001 0.000 1.073 97 L CA 1.800 56.639 54.840 -0.001 0.000 0.745 97 L CB -0.635 41.424 42.059 -0.001 0.000 0.894 97 L HN 0.243 nan 8.230 nan 0.000 0.432 98 N N -0.452 118.247 118.700 -0.002 0.000 2.467 98 N HA -0.078 4.662 4.740 0.000 0.000 0.184 98 N C 1.472 176.980 175.510 -0.004 0.000 1.106 98 N CA 0.585 53.633 53.050 -0.004 0.000 0.892 98 N CB 0.024 38.508 38.487 -0.005 0.000 0.969 98 N HN 0.530 nan 8.380 nan 0.000 0.454 99 K N 0.940 121.339 120.400 -0.002 0.000 2.211 99 K HA 0.085 4.405 4.320 0.000 0.000 0.201 99 K C 1.299 177.899 176.600 0.001 0.000 1.052 99 K CA 0.436 56.722 56.287 -0.001 0.000 0.973 99 K CB 0.233 32.733 32.500 -0.001 0.000 0.766 99 K HN 0.174 nan 8.250 nan 0.000 0.466 100 E N 0.724 120.925 120.200 0.001 0.000 2.418 100 E HA -0.075 4.275 4.350 0.000 0.000 0.197 100 E C 1.300 177.903 176.600 0.004 0.000 1.026 100 E CA 0.402 56.804 56.400 0.003 0.000 0.862 100 E CB 0.314 30.016 29.700 0.003 0.000 0.799 100 E HN 0.016 nan 8.360 nan 0.000 0.518 101 V N 1.161 121.076 119.914 0.002 0.000 3.541 101 V HA -0.112 4.008 4.120 0.000 0.000 0.267 101 V C 2.040 178.134 176.094 0.000 0.000 1.213 101 V CA 0.870 63.171 62.300 0.001 0.000 1.149 101 V CB -0.156 31.666 31.823 -0.002 0.000 0.822 101 V HN 0.253 nan 8.190 nan 0.000 0.462 102 E N 1.616 121.816 120.200 0.001 0.000 2.004 102 E HA -0.216 4.134 4.350 0.000 0.000 0.194 102 E C 1.764 178.370 176.600 0.010 0.000 0.981 102 E CA 1.567 57.967 56.400 0.000 0.000 0.842 102 E CB -0.270 29.430 29.700 -0.000 0.000 0.796 102 E HN 0.667 nan 8.360 nan 0.000 0.477 103 D N 1.564 121.973 120.400 0.014 0.000 2.170 103 D HA -0.250 4.390 4.640 0.000 0.000 0.193 103 D C 2.178 178.494 176.300 0.026 0.000 1.004 103 D CA 1.083 55.096 54.000 0.022 0.000 0.860 103 D CB -0.802 40.008 40.800 0.017 0.000 0.931 103 D HN 0.255 nan 8.370 nan 0.000 0.448 104 L N 0.588 121.823 121.223 0.019 0.000 2.349 104 L HA -0.088 4.252 4.340 0.000 0.000 0.220 104 L C 1.633 178.521 176.870 0.029 0.000 1.130 104 L CA 1.681 56.533 54.840 0.021 0.000 0.791 104 L CB -0.342 41.725 42.059 0.014 0.000 0.918 104 L HN -0.016 nan 8.230 nan 0.000 0.444 105 T N -1.650 112.922 114.554 0.030 0.000 3.125 105 T HA 0.269 4.619 4.350 0.000 0.000 0.252 105 T C 1.731 176.473 174.700 0.070 0.000 0.981 105 T CA 0.408 62.531 62.100 0.038 0.000 1.069 105 T CB -0.054 68.817 68.868 0.006 0.000 1.091 105 T HN 0.304 nan 8.240 nan 0.000 0.460 106 A N 1.332 124.184 122.820 0.052 0.000 1.986 106 A HA -0.100 4.220 4.320 0.000 0.000 0.220 106 A C 2.413 180.083 177.584 0.144 0.000 1.171 106 A CA 2.263 54.352 52.037 0.086 0.000 0.640 106 A CB -0.754 18.276 19.000 0.050 0.000 0.811 106 A HN 0.427 nan 8.150 nan 0.000 0.451 107 S N -1.048 114.710 115.700 0.098 0.000 2.388 107 S HA -0.040 4.430 4.470 0.000 0.000 0.223 107 S C 1.808 176.460 174.600 0.087 0.000 1.034 107 S CA 0.957 59.205 58.200 0.080 0.000 0.963 107 S CB -0.364 62.864 63.200 0.047 0.000 0.827 107 S HN 0.514 nan 8.310 nan 0.000 0.481 108 L N 0.905 122.185 121.223 0.094 0.000 2.349 108 L HA 0.125 4.465 4.340 0.000 0.000 0.220 108 L C 1.491 178.446 176.870 0.143 0.000 1.130 108 L CA 1.541 56.435 54.840 0.091 0.000 0.791 108 L CB -0.894 41.213 42.059 0.081 0.000 0.918 108 L HN 0.473 nan 8.230 nan 0.000 0.444 109 F N -0.106 119.845 119.950 0.002 0.000 2.202 109 F HA 0.015 4.542 4.527 0.000 0.000 0.279 109 F C 2.260 178.061 175.800 0.002 0.000 1.077 109 F CA 1.276 59.278 58.000 0.002 0.000 1.193 109 F CB -0.564 38.437 39.000 0.002 0.000 1.090 109 F HN 0.063 nan 8.300 nan 0.000 0.516 110 D N 0.388 120.799 120.400 0.018 0.000 2.239 110 D HA -0.254 4.386 4.640 0.000 0.000 0.202 110 D C 1.934 178.161 176.300 -0.122 0.000 0.993 110 D CA 1.698 55.636 54.000 -0.102 0.000 0.874 110 D CB -0.166 40.649 40.800 0.025 0.000 0.922 110 D HN 0.461 nan 8.370 nan 0.000 0.464 111 E N 1.315 121.475 120.200 -0.066 0.000 2.047 111 E HA -0.128 4.222 4.350 0.000 0.000 0.191 111 E C 1.963 178.507 176.600 -0.093 0.000 0.987 111 E CA 1.597 57.964 56.400 -0.056 0.000 0.799 111 E CB -0.303 29.386 29.700 -0.018 0.000 0.752 111 E HN 0.128 nan 8.360 nan 0.000 0.449 112 A N 0.866 123.608 122.820 -0.130 0.000 1.908 112 A HA -0.237 4.083 4.320 0.000 0.000 0.218 112 A C 2.040 179.515 177.584 -0.182 0.000 1.181 112 A CA 1.820 53.773 52.037 -0.141 0.000 0.627 112 A CB -0.823 18.090 19.000 -0.145 0.000 0.818 112 A HN 0.342 nan 8.150 nan 0.000 0.445 113 N N 0.931 119.457 118.700 -0.289 0.000 2.039 113 N HA -0.129 4.611 4.740 0.000 0.000 0.193 113 N C 1.164 176.593 175.510 -0.135 0.000 1.044 113 N CA 1.512 54.416 53.050 -0.242 0.000 0.847 113 N CB -0.736 37.563 38.487 -0.314 0.000 1.030 113 N HN 0.475 nan 8.380 nan 0.000 0.422 114 N N 0.979 119.610 118.700 -0.116 0.000 2.585 114 N HA -0.104 4.636 4.740 0.000 0.000 0.188 114 N C 1.507 176.984 175.510 -0.054 0.000 1.102 114 N CA 0.251 53.259 53.050 -0.070 0.000 0.920 114 N CB 0.004 38.458 38.487 -0.056 0.000 0.963 114 N HN 0.233 nan 8.380 nan 0.000 0.447 115 L N -0.437 120.749 121.223 -0.061 0.000 2.463 115 L HA 0.162 4.502 4.340 0.000 0.000 0.219 115 L C 1.556 178.405 176.870 -0.036 0.000 1.088 115 L CA 0.648 55.462 54.840 -0.042 0.000 0.849 115 L CB 0.355 42.390 42.059 -0.040 0.000 1.012 115 L HN -0.208 nan 8.230 nan 0.000 0.468 116 V N -0.510 119.376 119.914 -0.048 0.000 3.125 116 V HA 0.169 4.289 4.120 0.000 0.000 0.249 116 V C 2.520 178.601 176.094 -0.022 0.000 1.113 116 V CA 0.935 63.215 62.300 -0.034 0.000 1.106 116 V CB -0.174 31.622 31.823 -0.046 0.000 0.768 116 V HN 0.444 nan 8.190 nan 0.000 0.468 117 A N 1.287 124.088 122.820 -0.031 0.000 1.898 117 A HA -0.218 4.102 4.320 0.000 0.000 0.216 117 A C 2.028 179.608 177.584 -0.006 0.000 1.181 117 A CA 1.776 53.801 52.037 -0.020 0.000 0.620 117 A CB -0.480 18.499 19.000 -0.034 0.000 0.819 117 A HN 0.672 nan 8.150 nan 0.000 0.442 118 D N -0.008 120.384 120.400 -0.012 0.000 2.347 118 D HA 0.135 4.775 4.640 0.000 0.000 0.215 118 D C 1.650 177.958 176.300 0.013 0.000 0.976 118 D CA 1.052 55.049 54.000 -0.005 0.000 0.884 118 D CB -0.169 40.623 40.800 -0.012 0.000 0.915 118 D HN 0.328 nan 8.370 nan 0.000 0.526 119 A N 0.663 123.490 122.820 0.013 0.000 1.897 119 A HA -0.017 4.303 4.320 0.000 0.000 0.215 119 A C 1.752 179.365 177.584 0.048 0.000 1.181 119 A CA 0.663 52.713 52.037 0.022 0.000 0.620 119 A CB -0.398 18.607 19.000 0.008 0.000 0.821 119 A HN 0.261 nan 8.150 nan 0.000 0.443 123 K N 0.359 120.831 120.400 0.121 0.000 2.067 123 K HA 0.106 4.426 4.320 0.000 0.000 0.203 123 K C 1.852 178.504 176.600 0.087 0.000 1.048 123 K CA 0.756 57.085 56.287 0.070 0.000 0.954 123 K CB -0.445 32.065 32.500 0.016 0.000 0.737 123 K HN 0.074 nan 8.250 nan 0.000 0.444 124 Y N 1.781 122.078 120.300 -0.006 0.000 2.096 124 Y HA -0.340 4.210 4.550 0.000 0.000 0.278 124 Y C 2.471 178.368 175.900 -0.005 0.000 1.192 124 Y CA 1.884 59.981 58.100 -0.005 0.000 1.143 124 Y CB -0.842 37.615 38.460 -0.005 0.000 0.963 124 Y HN 0.126 nan 8.280 nan 0.000 0.505 125 A N 0.167 123.089 122.820 0.171 0.000 1.825 125 A HA -0.143 4.177 4.320 0.000 0.000 0.214 125 A C 2.079 179.695 177.584 0.053 0.000 1.206 125 A CA 1.911 54.002 52.037 0.089 0.000 0.609 125 A CB -0.880 18.157 19.000 0.061 0.000 0.851 125 A HN 0.338 nan 8.150 nan 0.000 0.445 126 I N 1.329 121.924 120.570 0.043 0.000 2.493 126 I HA -0.219 3.951 4.170 0.000 0.000 0.254 126 I C 2.382 178.505 176.117 0.011 0.000 1.160 126 I CA 1.730 63.043 61.300 0.022 0.000 1.445 126 I CB -1.892 36.119 38.000 0.018 0.000 1.086 126 I HN 0.743 nan 8.210 nan 0.000 0.433 127 E N 1.681 121.884 120.200 0.005 0.000 2.106 127 E HA -0.160 4.190 4.350 0.000 0.000 0.192 127 E C 2.200 178.791 176.600 -0.015 0.000 0.984 127 E CA 1.167 57.555 56.400 -0.019 0.000 0.806 127 E CB -0.351 29.315 29.700 -0.056 0.000 0.750 127 E HN 0.467 nan 8.360 nan 0.000 0.458 128 I N 1.075 121.645 120.570 0.001 0.000 2.296 128 I HA -0.156 4.014 4.170 0.000 0.000 0.242 128 I C 2.501 178.624 176.117 0.009 0.000 1.087 128 I CA 0.559 61.863 61.300 0.006 0.000 1.393 128 I CB -0.206 37.810 38.000 0.025 0.000 1.093 128 I HN 0.088 nan 8.210 nan 0.000 0.421 129 L N 0.949 122.181 121.223 0.015 0.000 2.263 129 L HA -0.230 4.110 4.340 0.000 0.000 0.216 129 L C 1.579 178.452 176.870 0.006 0.000 1.111 129 L CA 1.416 56.263 54.840 0.012 0.000 0.773 129 L CB -0.788 41.279 42.059 0.014 0.000 0.906 129 L HN 0.389 nan 8.230 nan 0.000 0.439 130 N N -0.861 117.841 118.700 0.003 0.000 2.414 130 N HA -0.048 4.692 4.740 0.000 0.000 0.177 130 N C 1.616 177.124 175.510 -0.004 0.000 1.062 130 N CA 0.251 53.300 53.050 -0.001 0.000 0.890 130 N CB 0.101 38.587 38.487 -0.002 0.000 1.070 130 N HN 0.160 nan 8.380 nan 0.000 0.454 131 K N 1.241 121.637 120.400 -0.006 0.000 2.097 131 K HA 0.054 4.374 4.320 0.000 0.000 0.205 131 K C 1.210 177.808 176.600 -0.005 0.000 1.050 131 K CA 0.948 57.230 56.287 -0.009 0.000 0.938 131 K CB 0.174 32.666 32.500 -0.013 0.000 0.718 131 K HN 0.037 nan 8.250 nan 0.000 0.442 132 R N 0.624 121.123 120.500 -0.001 0.000 2.319 132 R HA -0.013 4.327 4.340 0.000 0.000 0.204 132 R C 1.772 178.073 176.300 0.000 0.000 0.954 132 R CA 0.092 56.193 56.100 0.001 0.000 1.066 132 R CB 0.053 30.355 30.300 0.004 0.000 0.991 132 R HN 0.240 nan 8.270 nan 0.000 0.486 133 L N -0.698 120.525 121.223 -0.001 0.000 2.185 133 L HA 0.067 4.407 4.340 0.000 0.000 0.198 133 L C 1.817 178.686 176.870 -0.002 0.000 1.079 133 L CA 1.613 56.453 54.840 -0.001 0.000 0.780 133 L CB -0.452 41.607 42.059 -0.001 0.000 0.955 133 L HN -0.149 nan 8.230 nan 0.000 0.462 134 T N -0.029 114.524 114.554 -0.003 0.000 2.897 134 T HA -0.155 4.195 4.350 0.000 0.000 0.271 134 T C 1.596 176.294 174.700 -0.003 0.000 1.084 134 T CA 1.778 63.876 62.100 -0.004 0.000 1.123 134 T CB -0.253 68.612 68.868 -0.005 0.000 0.865 134 T HN 0.463 nan 8.240 nan 0.000 0.496 135 E N 0.513 120.711 120.200 -0.003 0.000 2.122 135 E HA -0.018 4.332 4.350 0.000 0.000 0.190 135 E C 2.172 178.771 176.600 -0.001 0.000 0.977 135 E CA 0.414 56.812 56.400 -0.002 0.000 0.820 135 E CB -0.022 29.677 29.700 -0.002 0.000 0.770 135 E HN 0.450 nan 8.360 nan 0.000 0.462 136 Q N 0.479 120.278 119.800 -0.001 0.000 2.451 136 Q HA -0.037 4.303 4.340 0.000 0.000 0.206 136 Q C 1.684 177.684 176.000 -0.001 0.000 0.947 136 Q CA 0.158 55.961 55.803 -0.000 0.000 0.937 136 Q CB 0.372 29.111 28.738 0.001 0.000 1.025 136 Q HN 0.146 nan 8.270 nan 0.000 0.511 137 L N 0.155 121.378 121.223 -0.001 0.000 2.408 137 L HA 0.084 4.424 4.340 0.000 0.000 0.215 137 L C 2.103 178.972 176.870 -0.001 0.000 1.081 137 L CA 1.023 55.862 54.840 -0.001 0.000 0.840 137 L CB 0.086 42.144 42.059 -0.002 0.000 1.002 137 L HN 0.122 nan 8.230 nan 0.000 0.468 138 R N -1.495 119.004 120.500 -0.002 0.000 2.254 138 R HA 0.121 4.461 4.340 0.000 0.000 0.195 138 R C 1.468 177.767 176.300 -0.001 0.000 0.957 138 R CA 0.647 56.746 56.100 -0.002 0.000 1.024 138 R CB -0.424 29.875 30.300 -0.002 0.000 0.952 138 R HN 0.280 nan 8.270 nan 0.000 0.484 139 E N 0.952 121.151 120.200 -0.001 0.000 2.435 139 E HA -0.005 4.345 4.350 0.000 0.000 0.195 139 E C 0.966 177.566 176.600 -0.001 0.000 1.029 139 E CA 0.586 56.986 56.400 -0.001 0.000 0.865 139 E CB 0.328 30.028 29.700 -0.000 0.000 0.833 139 E HN 0.368 nan 8.360 nan 0.000 0.510 140 K N 0.009 120.408 120.400 -0.001 0.000 2.367 140 K HA 0.078 4.398 4.320 0.000 0.000 0.195 140 K C 0.239 176.838 176.600 -0.001 0.000 1.060 140 K CA 0.054 56.340 56.287 -0.001 0.000 1.022 140 K CB 0.714 33.213 32.500 -0.000 0.000 0.894 140 K HN -0.020 nan 8.250 nan 0.000 0.540 141 D N 0.000 120.399 120.400 -0.001 0.000 6.856 141 D HA 0.000 4.640 4.640 0.000 0.000 0.175 141 D CA 0.000 53.999 54.000 -0.001 0.000 0.868 141 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 141 D HN 0.000 nan 8.370 nan 0.000 0.683