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 3ko0_1_A DATA FIRST_RESID 2 DATA SEQUENCE ACPLEKALDV MVSTFHKYSG KEGDKFKLNK SELKELLTRE LPSFLGKRTD DATA SEQUENCE EAAFQKLMSN LDSNRDNEVD FQEYCVFLSC IAMMCNEFFE GFP 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.589 177.584 0.008 0.000 1.274 2 A CA 0.000 52.042 52.037 0.008 0.000 0.836 2 A CB 0.000 19.005 19.000 0.008 0.000 0.831 3 C N 1.673 120.978 119.300 0.009 0.000 2.534 3 C HA 0.550 5.010 4.460 -0.000 0.000 0.309 3 C C -1.695 173.301 174.990 0.011 0.000 1.072 3 C CA -0.614 58.409 59.018 0.008 0.000 1.441 3 C CB 0.790 28.535 27.740 0.007 0.000 1.906 3 C HN 0.481 nan 8.230 nan 0.000 0.429 4 P HA -0.121 nan 4.420 nan 0.000 0.218 4 P C 1.651 178.958 177.300 0.013 0.000 1.148 4 P CA 0.790 63.898 63.100 0.013 0.000 0.822 4 P CB 0.253 31.960 31.700 0.011 0.000 0.784 5 L N 0.106 121.333 121.223 0.007 0.000 2.072 5 L HA -0.079 4.261 4.340 -0.000 0.000 0.205 5 L C 2.066 178.945 176.870 0.013 0.000 1.079 5 L CA 1.862 56.705 54.840 0.006 0.000 0.752 5 L CB -1.160 40.897 42.059 -0.004 0.000 0.906 5 L HN -0.087 nan 8.230 nan 0.000 0.436 6 E N -0.599 119.609 120.200 0.014 0.000 2.072 6 E HA -0.224 4.126 4.350 -0.000 0.000 0.191 6 E C 2.088 178.705 176.600 0.029 0.000 0.985 6 E CA 1.143 57.555 56.400 0.020 0.000 0.801 6 E CB -0.089 29.620 29.700 0.015 0.000 0.750 6 E HN 0.459 nan 8.360 nan 0.000 0.452 7 K N 0.499 120.915 120.400 0.027 0.000 2.097 7 K HA -0.123 4.196 4.320 -0.000 0.000 0.206 7 K C 2.189 178.816 176.600 0.045 0.000 1.049 7 K CA 0.992 57.300 56.287 0.034 0.000 0.933 7 K CB -0.112 32.405 32.500 0.029 0.000 0.717 7 K HN 0.053 nan 8.250 nan 0.000 0.442 8 A N 1.561 124.405 122.820 0.039 0.000 1.877 8 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 8 A C 2.147 179.769 177.584 0.063 0.000 1.186 8 A CA 1.177 53.240 52.037 0.045 0.000 0.620 8 A CB -0.629 18.387 19.000 0.026 0.000 0.822 8 A HN 0.145 nan 8.150 nan 0.000 0.443 9 L N -0.360 120.897 121.223 0.058 0.000 2.012 9 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 9 L C 2.478 179.415 176.870 0.112 0.000 1.073 9 L CA 1.731 56.621 54.840 0.082 0.000 0.748 9 L CB -0.682 41.415 42.059 0.064 0.000 0.891 9 L HN 0.415 nan 8.230 nan 0.000 0.431 10 D N 0.069 120.522 120.400 0.088 0.000 2.106 10 D HA -0.174 4.465 4.640 -0.000 0.000 0.191 10 D C 2.143 178.519 176.300 0.126 0.000 0.997 10 D CA 1.472 55.527 54.000 0.091 0.000 0.834 10 D CB -0.043 40.795 40.800 0.063 0.000 0.956 10 D HN 0.048 nan 8.370 nan 0.000 0.448 11 V N 0.514 120.501 119.914 0.121 0.000 2.295 11 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 11 V C 2.732 178.955 176.094 0.215 0.000 1.049 11 V CA 1.861 64.248 62.300 0.145 0.000 1.024 11 V CB -0.483 31.408 31.823 0.113 0.000 0.648 11 V HN 0.294 nan 8.190 nan 0.000 0.447 12 M N -0.606 119.123 119.600 0.215 0.000 2.082 12 M HA -0.207 4.272 4.480 -0.000 0.000 0.258 12 M C 2.149 178.759 176.300 0.518 0.000 1.069 12 M CA 1.920 57.405 55.300 0.310 0.000 1.102 12 M CB -0.604 32.114 32.600 0.198 0.000 1.336 12 M HN 0.262 nan 8.290 nan 0.000 0.404 13 V N -0.927 119.251 119.914 0.441 0.000 2.407 13 V HA -0.159 3.961 4.120 -0.000 0.000 0.245 13 V C 2.252 178.614 176.094 0.446 0.000 1.041 13 V CA 1.837 64.441 62.300 0.506 0.000 1.040 13 V CB -0.548 31.435 31.823 0.267 0.000 0.671 13 V HN 0.406 nan 8.190 nan 0.000 0.455 14 S N -0.037 115.848 115.700 0.308 0.000 2.402 14 S HA -0.162 4.308 4.470 -0.000 0.000 0.229 14 S C 2.041 176.805 174.600 0.273 0.000 1.021 14 S CA 1.722 60.077 58.200 0.257 0.000 0.974 14 S CB -0.331 62.961 63.200 0.153 0.000 0.800 14 S HN 0.669 nan 8.310 nan 0.000 0.484 15 T N 1.671 116.408 114.554 0.305 0.000 2.904 15 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 15 T C 1.371 176.246 174.700 0.291 0.000 1.059 15 T CA 0.753 63.038 62.100 0.308 0.000 1.137 15 T CB -0.350 68.728 68.868 0.350 0.000 0.879 15 T HN 0.462 nan 8.240 nan 0.000 0.467 16 F N 1.953 121.914 119.950 0.020 0.000 2.075 16 F HA -0.187 4.340 4.527 -0.000 0.000 0.297 16 F C 2.465 178.171 175.800 -0.155 0.000 1.113 16 F CA 1.520 59.332 58.000 -0.314 0.000 1.218 16 F CB -0.270 38.356 39.000 -0.624 0.000 0.984 16 F HN 0.257 nan 8.300 nan 0.000 0.472 17 H N 0.033 119.220 119.070 0.196 0.000 2.495 17 H HA -0.077 4.479 4.556 -0.000 0.000 0.287 17 H C 2.145 177.434 175.328 -0.065 0.000 1.033 17 H CA 1.176 57.270 56.048 0.075 0.000 1.307 17 H CB -0.281 29.579 29.762 0.165 0.000 1.401 17 H HN 0.367 nan 8.280 nan 0.000 0.555 18 K N 0.640 121.045 120.400 0.009 0.000 2.152 18 K HA -0.168 4.152 4.320 -0.000 0.000 0.206 18 K C 0.953 177.254 176.600 -0.498 0.000 1.048 18 K CA 1.386 57.532 56.287 -0.235 0.000 0.933 18 K CB 0.126 32.454 32.500 -0.287 0.000 0.721 18 K HN 0.239 nan 8.250 nan 0.000 0.447 19 Y N -0.663 119.543 120.300 -0.157 0.000 2.535 19 Y HA 0.026 4.576 4.550 -0.000 0.000 0.266 19 Y C 2.582 178.310 175.900 -0.287 0.000 1.088 19 Y CA 0.520 58.501 58.100 -0.199 0.000 1.285 19 Y CB 0.193 38.537 38.460 -0.194 0.000 1.166 19 Y HN 0.153 nan 8.280 nan 0.000 0.525 20 S N -0.386 115.113 115.700 -0.336 0.000 2.402 20 S HA -0.093 4.377 4.470 -0.000 0.000 0.229 20 S C 2.057 176.517 174.600 -0.233 0.000 1.021 20 S CA 1.229 59.175 58.200 -0.423 0.000 0.974 20 S CB -0.894 61.851 63.200 -0.759 0.000 0.800 20 S HN 0.385 nan 8.310 nan 0.000 0.484 21 G N 0.833 109.525 108.800 -0.180 0.000 3.088 21 G HA2 0.166 4.126 3.960 -0.000 0.000 0.212 21 G HA3 0.166 4.126 3.960 -0.000 0.000 0.212 21 G C 1.239 176.055 174.900 -0.140 0.000 1.173 21 G CA -0.213 44.786 45.100 -0.169 0.000 0.779 21 G HN 0.557 nan 8.290 nan 0.000 0.540 22 K N 0.064 120.390 120.400 -0.123 0.000 2.062 22 K HA 0.057 4.376 4.320 -0.000 0.000 0.205 22 K C 0.468 177.017 176.600 -0.085 0.000 1.051 22 K CA 0.805 57.035 56.287 -0.095 0.000 0.941 22 K CB 0.154 32.611 32.500 -0.072 0.000 0.719 22 K HN 0.381 nan 8.250 nan 0.000 0.440 23 E N -0.873 119.274 120.200 -0.088 0.000 2.343 23 E HA 0.350 4.700 4.350 -0.000 0.000 0.270 23 E C 0.061 176.611 176.600 -0.083 0.000 0.895 23 E CA -0.571 55.784 56.400 -0.075 0.000 0.767 23 E CB 1.979 31.644 29.700 -0.059 0.000 1.248 23 E HN 0.169 nan 8.360 nan 0.000 0.440 24 G N 2.593 111.351 108.800 -0.070 0.000 2.661 24 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.327 24 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.327 24 G C 0.029 174.879 174.900 -0.084 0.000 1.320 24 G CA 0.551 45.614 45.100 -0.062 0.000 0.997 24 G HN 0.718 nan 8.290 nan 0.000 0.543 25 D N 1.447 121.810 120.400 -0.062 0.000 2.520 25 D HA 0.068 4.708 4.640 -0.000 0.000 0.243 25 D C 1.699 177.899 176.300 -0.168 0.000 1.160 25 D CA 0.358 54.315 54.000 -0.072 0.000 0.877 25 D CB 0.433 41.237 40.800 0.007 0.000 1.150 25 D HN 0.480 nan 8.370 nan 0.000 0.494 26 K N 3.028 123.213 120.400 -0.359 0.000 2.439 26 K HA -0.077 4.242 4.320 -0.000 0.000 0.197 26 K C 0.659 176.880 176.600 -0.633 0.000 1.041 26 K CA 0.626 56.568 56.287 -0.575 0.000 0.970 26 K CB 0.224 32.238 32.500 -0.809 0.000 0.773 26 K HN 0.412 nan 8.250 nan 0.000 0.479 27 F N 0.861 120.874 119.950 0.105 0.000 2.688 27 F HA 0.294 4.821 4.527 -0.000 0.000 0.310 27 F C 0.066 176.018 175.800 0.255 0.000 1.098 27 F CA -0.344 57.787 58.000 0.218 0.000 1.228 27 F CB 0.431 39.570 39.000 0.233 0.000 1.042 27 F HN -0.302 nan 8.300 nan 0.000 0.557 28 K N 0.739 121.240 120.400 0.169 0.000 2.426 28 K HA 0.630 4.950 4.320 -0.000 0.000 0.251 28 K C -1.032 175.527 176.600 -0.070 0.000 0.941 28 K CA -0.739 55.637 56.287 0.149 0.000 0.808 28 K CB 2.709 35.294 32.500 0.142 0.000 1.265 28 K HN -0.092 nan 8.250 nan 0.000 0.432 29 L N 3.444 124.613 121.223 -0.090 0.000 2.265 29 L HA 0.276 4.616 4.340 -0.000 0.000 0.288 29 L C 0.343 177.179 176.870 -0.056 0.000 1.058 29 L CA -0.879 53.876 54.840 -0.141 0.000 0.809 29 L CB 0.174 42.136 42.059 -0.161 0.000 1.179 29 L HN 0.678 nan 8.230 nan 0.000 0.429 30 N N 2.494 121.155 118.700 -0.066 0.000 2.364 30 N HA 0.094 4.834 4.740 -0.000 0.000 0.264 30 N C 0.621 176.091 175.510 -0.066 0.000 1.263 30 N CA -0.674 52.346 53.050 -0.050 0.000 0.959 30 N CB 0.641 39.099 38.487 -0.048 0.000 1.204 30 N HN 0.478 nan 8.380 nan 0.000 0.550 31 K N -0.735 119.624 120.400 -0.067 0.000 2.103 31 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 31 K C 1.700 178.215 176.600 -0.142 0.000 1.048 31 K CA 1.638 57.867 56.287 -0.097 0.000 0.930 31 K CB -0.280 32.165 32.500 -0.092 0.000 0.716 31 K HN 0.602 nan 8.250 nan 0.000 0.444 32 S N 0.423 116.053 115.700 -0.118 0.000 2.395 32 S HA -0.095 4.375 4.470 -0.000 0.000 0.225 32 S C 1.503 176.043 174.600 -0.101 0.000 1.027 32 S CA 1.070 59.197 58.200 -0.122 0.000 0.965 32 S CB -0.119 63.028 63.200 -0.089 0.000 0.812 32 S HN 0.401 nan 8.310 nan 0.000 0.482 33 E N 0.560 120.712 120.200 -0.079 0.000 2.150 33 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 33 E C 1.992 178.523 176.600 -0.115 0.000 0.985 33 E CA 1.002 57.369 56.400 -0.055 0.000 0.814 33 E CB -0.255 29.410 29.700 -0.058 0.000 0.752 33 E HN 0.428 nan 8.360 nan 0.000 0.466 34 L N 1.915 123.066 121.223 -0.120 0.000 2.056 34 L HA -0.187 4.153 4.340 -0.000 0.000 0.207 34 L C 2.219 179.027 176.870 -0.104 0.000 1.078 34 L CA 1.886 56.660 54.840 -0.110 0.000 0.749 34 L CB -0.253 41.762 42.059 -0.073 0.000 0.901 34 L HN -0.073 nan 8.230 nan 0.000 0.433 35 K N -0.109 120.197 120.400 -0.156 0.000 2.097 35 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 35 K C 1.695 178.240 176.600 -0.091 0.000 1.049 35 K CA 2.073 58.258 56.287 -0.170 0.000 0.933 35 K CB -0.602 31.602 32.500 -0.493 0.000 0.717 35 K HN 0.525 nan 8.250 nan 0.000 0.442 36 E N 0.512 120.626 120.200 -0.143 0.000 2.106 36 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 36 E C 2.069 178.433 176.600 -0.393 0.000 0.984 36 E CA 1.222 57.533 56.400 -0.149 0.000 0.806 36 E CB -0.227 29.463 29.700 -0.016 0.000 0.750 36 E HN 0.374 nan 8.360 nan 0.000 0.458 37 L N 0.961 121.800 121.223 -0.640 0.000 2.005 37 L HA -0.166 4.174 4.340 -0.000 0.000 0.207 37 L C 2.237 178.972 176.870 -0.225 0.000 1.072 37 L CA 1.053 55.407 54.840 -0.809 0.000 0.744 37 L CB -0.123 41.555 42.059 -0.635 0.000 0.895 37 L HN 0.138 nan 8.230 nan 0.000 0.433 38 L N -0.600 120.602 121.223 -0.034 0.000 1.971 38 L HA -0.285 4.055 4.340 -0.000 0.000 0.215 38 L C 2.549 179.499 176.870 0.134 0.000 1.072 38 L CA 2.176 57.104 54.840 0.147 0.000 0.758 38 L CB -1.328 40.894 42.059 0.271 0.000 0.889 38 L HN 0.320 nan 8.230 nan 0.000 0.433 39 T N -0.488 114.132 114.554 0.110 0.000 2.652 39 T HA -0.180 4.170 4.350 -0.000 0.000 0.267 39 T C 1.971 176.713 174.700 0.069 0.000 1.039 39 T CA 1.393 63.557 62.100 0.106 0.000 1.153 39 T CB -0.175 68.753 68.868 0.100 0.000 0.863 39 T HN 0.317 nan 8.240 nan 0.000 0.428 40 R N 0.576 121.094 120.500 0.029 0.000 2.161 40 R HA 0.094 4.434 4.340 -0.000 0.000 0.213 40 R C 1.808 178.154 176.300 0.077 0.000 1.055 40 R CA 0.773 56.909 56.100 0.059 0.000 0.996 40 R CB 0.116 30.474 30.300 0.097 0.000 0.901 40 R HN 0.422 nan 8.270 nan 0.000 0.456 41 E N -0.160 120.075 120.200 0.058 0.000 2.514 41 E HA 0.169 4.519 4.350 -0.000 0.000 0.215 41 E C 0.600 177.266 176.600 0.109 0.000 0.946 41 E CA 0.194 56.653 56.400 0.098 0.000 1.038 41 E CB 0.937 30.707 29.700 0.117 0.000 1.069 41 E HN 0.167 nan 8.360 nan 0.000 0.503 42 L N 2.358 123.656 121.223 0.126 0.000 3.025 42 L HA 0.200 4.540 4.340 -0.000 0.000 0.307 42 L C -1.811 175.175 176.870 0.193 0.000 1.303 42 L CA -0.875 54.064 54.840 0.165 0.000 0.817 42 L CB 1.385 43.571 42.059 0.211 0.000 1.227 42 L HN -0.138 nan 8.230 nan 0.000 0.571 43 P HA -0.062 nan 4.420 nan 0.000 0.221 43 P C 1.282 178.632 177.300 0.083 0.000 1.150 43 P CA 0.978 64.139 63.100 0.101 0.000 0.800 43 P CB 0.464 32.207 31.700 0.071 0.000 0.787 44 S N -0.678 115.079 115.700 0.095 0.000 2.402 44 S HA -0.092 4.378 4.470 -0.000 0.000 0.229 44 S C 1.562 176.218 174.600 0.095 0.000 1.021 44 S CA 0.645 58.888 58.200 0.072 0.000 0.974 44 S CB -1.002 62.238 63.200 0.067 0.000 0.800 44 S HN 0.127 nan 8.310 nan 0.000 0.484 45 F N 1.854 121.814 119.950 0.018 0.000 2.128 45 F HA 0.072 4.599 4.527 0.000 0.000 0.295 45 F C 1.788 177.596 175.800 0.013 0.000 1.100 45 F CA 0.831 58.848 58.000 0.028 0.000 1.260 45 F CB -0.413 38.629 39.000 0.071 0.000 1.009 45 F HN 0.098 nan 8.300 nan 0.000 0.476 46 L N 0.394 121.569 121.223 -0.081 0.000 2.109 46 L HA 0.242 4.582 4.340 -0.000 0.000 0.207 46 L C 1.419 178.147 176.870 -0.237 0.000 1.086 46 L CA 1.473 56.171 54.840 -0.238 0.000 0.760 46 L CB -1.123 40.910 42.059 -0.044 0.000 0.910 46 L HN 0.491 nan 8.230 nan 0.000 0.437 47 G N -0.465 108.261 108.800 -0.123 0.000 2.741 47 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.222 47 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.222 47 G C -0.195 174.668 174.900 -0.061 0.000 1.364 47 G CA -0.008 45.037 45.100 -0.091 0.000 0.866 47 G HN 0.355 nan 8.290 nan 0.000 0.555 48 K N 0.241 120.613 120.400 -0.047 0.000 2.123 48 K HA 0.605 4.924 4.320 -0.000 0.000 0.248 48 K C 0.840 177.421 176.600 -0.031 0.000 0.969 48 K CA -0.654 55.620 56.287 -0.021 0.000 0.882 48 K CB 0.601 33.096 32.500 -0.008 0.000 1.080 48 K HN 0.744 nan 8.250 nan 0.000 0.441 49 R N 0.695 121.193 120.500 -0.004 0.000 3.264 49 R HA -0.148 4.192 4.340 -0.000 0.000 0.251 49 R C -0.628 175.658 176.300 -0.023 0.000 0.971 49 R CA 0.766 56.867 56.100 0.001 0.000 0.658 49 R CB -1.906 28.392 30.300 -0.003 0.000 1.095 49 R HN 0.631 nan 8.270 nan 0.000 0.443 50 T N 0.600 115.130 114.554 -0.040 0.000 2.749 50 T HA 0.198 4.548 4.350 -0.000 0.000 0.295 50 T C 0.401 175.085 174.700 -0.028 0.000 0.936 50 T CA -0.711 61.303 62.100 -0.143 0.000 1.060 50 T CB 0.631 69.241 68.868 -0.430 0.000 0.904 50 T HN 0.350 nan 8.240 nan 0.000 0.500 51 D N 4.074 124.457 120.400 -0.028 0.000 2.369 51 D HA 0.106 4.746 4.640 -0.000 0.000 0.241 51 D C 0.975 177.351 176.300 0.126 0.000 1.271 51 D CA -0.339 53.689 54.000 0.047 0.000 0.942 51 D CB 0.643 41.453 40.800 0.016 0.000 1.129 51 D HN 0.369 nan 8.370 nan 0.000 0.476 52 E N -0.052 120.228 120.200 0.133 0.000 2.158 52 E HA -0.014 4.336 4.350 -0.000 0.000 0.191 52 E C 1.969 178.647 176.600 0.128 0.000 0.982 52 E CA 1.220 57.721 56.400 0.169 0.000 0.823 52 E CB -0.743 29.016 29.700 0.097 0.000 0.766 52 E HN 0.610 nan 8.360 nan 0.000 0.468 53 A N 1.498 124.360 122.820 0.070 0.000 1.908 53 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 53 A C 2.388 179.994 177.584 0.038 0.000 1.181 53 A CA 2.268 54.332 52.037 0.044 0.000 0.627 53 A CB -0.591 18.421 19.000 0.020 0.000 0.818 53 A HN 0.271 nan 8.150 nan 0.000 0.445 54 A N -1.505 121.320 122.820 0.008 0.000 1.897 54 A HA 0.101 4.420 4.320 -0.000 0.000 0.215 54 A C 1.944 179.506 177.584 -0.037 0.000 1.181 54 A CA 1.378 53.381 52.037 -0.057 0.000 0.620 54 A CB -0.683 18.224 19.000 -0.155 0.000 0.821 54 A HN 0.412 nan 8.150 nan 0.000 0.443 55 F N 0.344 120.287 119.950 -0.012 0.000 2.095 55 F HA -0.208 4.319 4.527 -0.000 0.000 0.298 55 F C 2.705 178.498 175.800 -0.012 0.000 1.104 55 F CA 1.858 59.852 58.000 -0.010 0.000 1.232 55 F CB -0.394 38.598 39.000 -0.013 0.000 0.987 55 F HN 0.308 nan 8.300 nan 0.000 0.475 56 Q N 1.145 121.065 119.800 0.201 0.000 2.084 56 Q HA -0.230 4.110 4.340 -0.000 0.000 0.202 56 Q C 2.102 178.146 176.000 0.073 0.000 0.978 56 Q CA 1.686 57.551 55.803 0.104 0.000 0.844 56 Q CB -0.306 28.473 28.738 0.069 0.000 0.898 56 Q HN 0.353 nan 8.270 nan 0.000 0.426 57 K N -0.056 120.381 120.400 0.062 0.000 2.032 57 K HA -0.138 4.181 4.320 -0.000 0.000 0.209 57 K C 2.144 178.771 176.600 0.046 0.000 1.048 57 K CA 1.211 57.523 56.287 0.042 0.000 0.927 57 K CB -0.187 32.328 32.500 0.026 0.000 0.712 57 K HN 0.147 nan 8.250 nan 0.000 0.441 58 L N 0.693 121.951 121.223 0.058 0.000 2.046 58 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 58 L C 2.253 179.128 176.870 0.008 0.000 1.077 58 L CA 1.673 56.541 54.840 0.047 0.000 0.747 58 L CB -0.709 41.399 42.059 0.081 0.000 0.896 58 L HN 0.292 nan 8.230 nan 0.000 0.432 59 M N -0.179 119.446 119.600 0.042 0.000 2.086 59 M HA -0.179 4.301 4.480 -0.000 0.000 0.261 59 M C 2.530 178.833 176.300 0.006 0.000 1.067 59 M CA 2.349 57.657 55.300 0.014 0.000 1.116 59 M CB -0.660 31.956 32.600 0.027 0.000 1.348 59 M HN 0.389 nan 8.290 nan 0.000 0.407 60 S N -0.991 114.721 115.700 0.019 0.000 2.428 60 S HA -0.060 4.410 4.470 -0.000 0.000 0.230 60 S C 1.823 176.433 174.600 0.017 0.000 1.014 60 S CA 1.354 59.566 58.200 0.018 0.000 0.957 60 S CB -0.884 62.329 63.200 0.022 0.000 0.784 60 S HN 0.606 nan 8.310 nan 0.000 0.499 61 N N 1.641 120.351 118.700 0.018 0.000 2.106 61 N HA 0.126 4.866 4.740 -0.000 0.000 0.188 61 N C 1.679 177.195 175.510 0.010 0.000 1.029 61 N CA 1.537 54.600 53.050 0.023 0.000 0.848 61 N CB -0.398 38.113 38.487 0.040 0.000 1.007 61 N HN 0.364 nan 8.380 nan 0.000 0.423 62 L N -0.413 120.793 121.223 -0.029 0.000 2.201 62 L HA -0.063 4.276 4.340 -0.000 0.000 0.212 62 L C 0.356 177.229 176.870 0.004 0.000 1.105 62 L CA 0.709 55.526 54.840 -0.039 0.000 0.775 62 L CB -0.473 41.502 42.059 -0.140 0.000 0.913 62 L HN 0.189 nan 8.230 nan 0.000 0.440 63 D N 0.159 120.565 120.400 0.009 0.000 2.558 63 D HA 0.022 4.662 4.640 -0.000 0.000 0.221 63 D C 1.395 177.710 176.300 0.025 0.000 1.143 63 D CA 0.004 54.017 54.000 0.023 0.000 1.010 63 D CB 0.548 41.360 40.800 0.020 0.000 1.068 63 D HN 0.099 nan 8.370 nan 0.000 0.511 64 S N 2.062 117.778 115.700 0.027 0.000 2.453 64 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 64 S C 1.487 176.102 174.600 0.025 0.000 1.005 64 S CA 0.265 58.479 58.200 0.024 0.000 0.949 64 S CB -0.221 62.993 63.200 0.023 0.000 0.774 64 S HN 0.523 nan 8.310 nan 0.000 0.510 65 N N 0.961 119.678 118.700 0.029 0.000 2.280 65 N HA 0.068 4.807 4.740 -0.000 0.000 0.192 65 N C 0.284 175.810 175.510 0.027 0.000 1.109 65 N CA 0.029 53.096 53.050 0.029 0.000 0.855 65 N CB -0.474 38.033 38.487 0.034 0.000 0.974 65 N HN 0.229 nan 8.380 nan 0.000 0.482 66 R N 0.327 120.843 120.500 0.025 0.000 3.641 66 R HA -0.143 4.197 4.340 -0.000 0.000 0.286 66 R C -0.627 175.687 176.300 0.023 0.000 1.153 66 R CA 1.199 57.312 56.100 0.022 0.000 0.775 66 R CB -2.002 28.310 30.300 0.019 0.000 1.215 66 R HN 0.582 nan 8.270 nan 0.000 0.474 67 D N -1.507 118.909 120.400 0.028 0.000 2.342 67 D HA 0.130 4.769 4.640 -0.000 0.000 0.221 67 D C 0.259 176.574 176.300 0.024 0.000 1.101 67 D CA 0.015 54.031 54.000 0.028 0.000 0.837 67 D CB 0.041 40.862 40.800 0.036 0.000 0.938 67 D HN 0.291 nan 8.370 nan 0.000 0.508 68 N N 0.093 118.805 118.700 0.021 0.000 2.850 68 N HA -0.172 4.568 4.740 -0.000 0.000 0.249 68 N C -1.198 174.320 175.510 0.014 0.000 1.060 68 N CA 0.975 54.033 53.050 0.013 0.000 0.825 68 N CB -0.591 37.900 38.487 0.006 0.000 1.132 68 N HN 0.486 nan 8.380 nan 0.000 0.564 69 E N -1.008 119.209 120.200 0.029 0.000 2.393 69 E HA 0.455 4.804 4.350 -0.000 0.000 0.273 69 E C -0.681 175.958 176.600 0.066 0.000 0.918 69 E CA -0.865 55.558 56.400 0.039 0.000 0.773 69 E CB 2.031 31.762 29.700 0.053 0.000 1.275 69 E HN -0.047 nan 8.360 nan 0.000 0.451 70 V N 2.666 122.633 119.914 0.088 0.000 2.333 70 V HA 0.090 4.210 4.120 -0.000 0.000 0.274 70 V C -0.069 176.190 176.094 0.274 0.000 1.028 70 V CA -0.598 61.792 62.300 0.151 0.000 0.851 70 V CB 0.699 32.612 31.823 0.149 0.000 1.000 70 V HN 0.636 nan 8.190 nan 0.000 0.456 71 D N 2.925 123.466 120.400 0.234 0.000 2.423 71 D HA 0.116 4.756 4.640 -0.000 0.000 0.255 71 D C 0.950 177.338 176.300 0.147 0.000 1.174 71 D CA -0.661 53.510 54.000 0.285 0.000 1.008 71 D CB 0.659 41.577 40.800 0.196 0.000 1.101 71 D HN 0.241 nan 8.370 nan 0.000 0.516 72 F N -0.519 119.284 119.950 -0.245 0.000 2.171 72 F HA -0.149 4.378 4.527 -0.000 0.000 0.300 72 F C 2.308 177.993 175.800 -0.192 0.000 1.090 72 F CA 1.705 59.298 58.000 -0.678 0.000 1.293 72 F CB -0.127 38.471 39.000 -0.671 0.000 1.013 72 F HN 0.493 nan 8.300 nan 0.000 0.486 73 Q N 0.217 119.979 119.800 -0.064 0.000 2.079 73 Q HA -0.225 4.115 4.340 -0.000 0.000 0.200 73 Q C 2.035 177.976 176.000 -0.099 0.000 0.974 73 Q CA 1.951 57.706 55.803 -0.081 0.000 0.840 73 Q CB -0.201 28.543 28.738 0.011 0.000 0.898 73 Q HN 0.547 nan 8.270 nan 0.000 0.430 74 E N -0.579 119.607 120.200 -0.023 0.000 2.153 74 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 74 E C 1.675 178.300 176.600 0.041 0.000 0.988 74 E CA 1.173 57.584 56.400 0.019 0.000 0.811 74 E CB -0.185 29.555 29.700 0.067 0.000 0.746 74 E HN 0.451 nan 8.360 nan 0.000 0.466 75 Y N 0.374 120.590 120.300 -0.141 0.000 2.263 75 Y HA -0.205 4.344 4.550 -0.001 0.000 0.292 75 Y C 2.061 177.851 175.900 -0.184 0.000 1.130 75 Y CA 0.955 59.002 58.100 -0.089 0.000 1.179 75 Y CB -0.350 38.055 38.460 -0.093 0.000 0.998 75 Y HN 0.024 nan 8.280 nan 0.000 0.532 76 C N -0.663 118.348 119.300 -0.481 0.000 2.429 76 C HA -0.146 4.314 4.460 -0.000 0.000 0.277 76 C C 2.776 177.598 174.990 -0.279 0.000 1.262 76 C CA 1.117 59.846 59.018 -0.481 0.000 1.733 76 C CB -1.218 26.260 27.740 -0.437 0.000 2.010 76 C HN 0.508 nan 8.230 nan 0.000 0.483 77 V N 0.690 120.507 119.914 -0.161 0.000 2.332 77 V HA -0.256 3.863 4.120 -0.000 0.000 0.248 77 V C 2.128 178.190 176.094 -0.054 0.000 1.055 77 V CA 2.436 64.687 62.300 -0.083 0.000 1.038 77 V CB -0.863 30.944 31.823 -0.028 0.000 0.651 77 V HN 0.539 nan 8.190 nan 0.000 0.450 78 F N 0.354 120.178 119.950 -0.210 0.000 2.134 78 F HA -0.140 4.387 4.527 -0.001 0.000 0.299 78 F C 1.999 177.624 175.800 -0.290 0.000 1.097 78 F CA 1.571 59.438 58.000 -0.221 0.000 1.264 78 F CB -0.332 38.548 39.000 -0.200 0.000 1.001 78 F HN 0.033 nan 8.300 nan 0.000 0.479 79 L N -0.281 120.608 121.223 -0.556 0.000 2.109 79 L HA -0.137 4.202 4.340 -0.000 0.000 0.207 79 L C 2.714 179.324 176.870 -0.433 0.000 1.086 79 L CA 1.354 55.803 54.840 -0.650 0.000 0.760 79 L CB -1.024 40.674 42.059 -0.603 0.000 0.910 79 L HN 0.325 nan 8.230 nan 0.000 0.437 80 S N -0.960 114.553 115.700 -0.311 0.000 2.428 80 S HA -0.207 4.263 4.470 -0.000 0.000 0.230 80 S C 2.184 176.673 174.600 -0.185 0.000 1.014 80 S CA 0.910 58.984 58.200 -0.209 0.000 0.957 80 S CB -0.740 62.366 63.200 -0.156 0.000 0.784 80 S HN 0.555 nan 8.310 nan 0.000 0.499 81 C N 1.155 120.332 119.300 -0.205 0.000 2.457 81 C HA 0.228 4.688 4.460 -0.000 0.000 0.278 81 C C 2.456 177.333 174.990 -0.188 0.000 1.309 81 C CA 0.328 59.258 59.018 -0.148 0.000 1.735 81 C CB -1.561 26.136 27.740 -0.071 0.000 1.992 81 C HN 0.676 nan 8.230 nan 0.000 0.493 82 I N 1.925 122.283 120.570 -0.353 0.000 2.163 82 I HA -0.172 3.998 4.170 -0.000 0.000 0.243 82 I C 3.036 179.040 176.117 -0.189 0.000 1.085 82 I CA 1.787 62.892 61.300 -0.325 0.000 1.347 82 I CB -0.797 36.875 38.000 -0.546 0.000 1.044 82 I HN 0.450 nan 8.210 nan 0.000 0.408 83 A N 0.864 123.565 122.820 -0.199 0.000 1.908 83 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 83 A C 2.360 179.899 177.584 -0.075 0.000 1.181 83 A CA 1.818 53.781 52.037 -0.124 0.000 0.627 83 A CB -0.616 18.306 19.000 -0.130 0.000 0.818 83 A HN 0.374 nan 8.150 nan 0.000 0.445 84 M N -1.433 118.119 119.600 -0.080 0.000 2.229 84 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 84 M C 2.093 178.371 176.300 -0.036 0.000 1.063 84 M CA 1.025 56.294 55.300 -0.052 0.000 1.114 84 M CB -0.446 32.124 32.600 -0.050 0.000 1.387 84 M HN 0.311 nan 8.290 nan 0.000 0.420 85 M N -0.137 119.447 119.600 -0.028 0.000 2.117 85 M HA -0.162 4.318 4.480 -0.000 0.000 0.262 85 M C 2.303 178.603 176.300 0.001 0.000 1.065 85 M CA 1.451 56.754 55.300 0.005 0.000 1.114 85 M CB -1.550 31.073 32.600 0.038 0.000 1.361 85 M HN 0.390 nan 8.290 nan 0.000 0.408 86 C N 0.332 119.637 119.300 0.008 0.000 2.446 86 C HA -0.137 4.323 4.460 -0.000 0.000 0.277 86 C C 2.543 177.610 174.990 0.129 0.000 1.275 86 C CA 1.280 60.331 59.018 0.055 0.000 1.727 86 C CB -1.561 26.212 27.740 0.054 0.000 2.010 86 C HN 0.656 nan 8.230 nan 0.000 0.486 87 N N 1.135 119.883 118.700 0.080 0.000 2.289 87 N HA -0.149 4.591 4.740 -0.000 0.000 0.184 87 N C 1.626 177.148 175.510 0.020 0.000 1.016 87 N CA 1.342 54.454 53.050 0.103 0.000 0.872 87 N CB -0.294 38.193 38.487 0.000 0.000 0.973 87 N HN 0.553 nan 8.380 nan 0.000 0.433 88 E N -0.815 119.296 120.200 -0.149 0.000 2.204 88 E HA -0.200 4.149 4.350 -0.000 0.000 0.195 88 E C 1.469 177.524 176.600 -0.908 0.000 0.990 88 E CA 0.691 56.813 56.400 -0.464 0.000 0.821 88 E CB -0.301 29.098 29.700 -0.503 0.000 0.750 88 E HN 0.520 nan 8.360 nan 0.000 0.477 89 F N 0.734 120.221 119.950 -0.771 0.000 2.095 89 F HA -0.218 4.309 4.527 -0.000 0.000 0.298 89 F C 1.824 177.418 175.800 -0.343 0.000 1.104 89 F CA 1.473 59.134 58.000 -0.565 0.000 1.232 89 F CB -0.263 38.551 39.000 -0.309 0.000 0.987 89 F HN -0.117 nan 8.300 nan 0.000 0.475 90 F N 0.355 120.203 119.950 -0.169 0.000 2.259 90 F HA 0.019 4.546 4.527 -0.000 0.000 0.298 90 F C 1.684 177.361 175.800 -0.206 0.000 1.088 90 F CA 0.741 58.640 58.000 -0.169 0.000 1.358 90 F CB -0.506 38.484 39.000 -0.016 0.000 1.040 90 F HN -0.065 nan 8.300 nan 0.000 0.505 91 E N -0.910 119.273 120.200 -0.029 0.000 2.622 91 E HA 0.197 4.547 4.350 -0.000 0.000 0.255 91 E C 1.589 178.120 176.600 -0.115 0.000 1.313 91 E CA 0.200 56.562 56.400 -0.064 0.000 1.011 91 E CB 0.324 29.985 29.700 -0.064 0.000 1.173 91 E HN 0.127 nan 8.360 nan 0.000 0.601 92 G N -0.241 108.529 108.800 -0.049 0.000 2.422 92 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 92 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 92 G C 0.534 175.515 174.900 0.136 0.000 1.146 92 G CA 0.858 45.964 45.100 0.011 0.000 0.769 92 G HN 0.720 nan 8.290 nan 0.000 0.547 93 F N -1.254 118.680 119.950 -0.027 0.000 2.411 93 F HA -0.187 4.340 4.527 -0.000 0.000 0.393 93 F C -1.040 174.754 175.800 -0.010 0.000 0.576 93 F CA 0.162 58.154 58.000 -0.013 0.000 1.609 93 F CB -1.905 37.078 39.000 -0.027 0.000 2.186 93 F HN 0.291 nan 8.300 nan 0.000 0.274 94 P HA 0.000 nan 4.420 nan 0.000 0.216 94 P CA 0.000 63.152 63.100 0.087 0.000 0.800 94 P CB 0.000 31.743 31.700 0.072 0.000 0.726