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 1r1u_1_A DATA FIRST_RESID 9 DATA SEQUENCE NTDTLERVTE IFKALGDYNR IRIMELLSVS EASVGHISHQ LNLSQSNVSH DATA SEQUENCE QLKLLKSVHL VKAKRQGQSM IYSLDDIHVA TMLKQAIHHA NHPK 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 9 N HA 0.000 nan 4.740 nan 0.000 0.220 9 N C 0.000 175.509 175.510 -0.002 0.000 1.280 9 N CA 0.000 53.048 53.050 -0.003 0.000 0.885 9 N CB 0.000 38.483 38.487 -0.006 0.000 1.341 10 T N -0.851 113.703 114.554 -0.001 0.000 2.737 10 T HA -0.056 4.294 4.350 -0.001 0.000 0.265 10 T C 0.458 175.158 174.700 0.000 0.000 1.038 10 T CA 1.708 63.809 62.100 0.002 0.000 1.144 10 T CB -0.575 68.294 68.868 0.002 0.000 0.866 10 T HN 0.495 nan 8.240 nan 0.000 0.434 11 D N 0.466 120.864 120.400 -0.003 0.000 2.194 11 D HA -0.027 4.613 4.640 -0.001 0.000 0.204 11 D C 2.128 178.423 176.300 -0.009 0.000 0.964 11 D CA 0.937 54.935 54.000 -0.004 0.000 0.846 11 D CB -0.189 40.609 40.800 -0.004 0.000 0.962 11 D HN 0.307 nan 8.370 nan 0.000 0.490 12 T N 1.822 116.367 114.554 -0.014 0.000 2.684 12 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 12 T C 2.202 176.890 174.700 -0.020 0.000 1.036 12 T CA 0.719 62.805 62.100 -0.022 0.000 1.148 12 T CB -0.233 68.620 68.868 -0.024 0.000 0.863 12 T HN 0.125 nan 8.240 nan 0.000 0.436 13 L N 0.611 121.830 121.223 -0.007 0.000 2.291 13 L HA -0.011 4.328 4.340 -0.001 0.000 0.214 13 L C 2.758 179.632 176.870 0.006 0.000 1.120 13 L CA 0.889 55.732 54.840 0.004 0.000 0.799 13 L CB -0.404 41.664 42.059 0.015 0.000 0.925 13 L HN 0.237 nan 8.230 nan 0.000 0.446 14 E N 0.207 120.408 120.200 0.002 0.000 2.072 14 E HA -0.132 4.217 4.350 -0.001 0.000 0.190 14 E C 2.256 178.853 176.600 -0.006 0.000 0.982 14 E CA 0.696 57.098 56.400 0.004 0.000 0.803 14 E CB -0.003 29.700 29.700 0.006 0.000 0.755 14 E HN 0.458 nan 8.360 nan 0.000 0.453 15 R N 0.691 121.182 120.500 -0.014 0.000 2.081 15 R HA -0.106 4.233 4.340 -0.001 0.000 0.235 15 R C 2.609 178.868 176.300 -0.069 0.000 1.131 15 R CA 1.467 57.552 56.100 -0.024 0.000 0.960 15 R CB -0.530 29.760 30.300 -0.017 0.000 0.856 15 R HN 0.145 nan 8.270 nan 0.000 0.436 16 V N 0.003 119.861 119.914 -0.094 0.000 2.548 16 V HA -0.149 3.970 4.120 -0.001 0.000 0.249 16 V C 1.709 177.710 176.094 -0.156 0.000 1.055 16 V CA 2.157 64.332 62.300 -0.207 0.000 1.065 16 V CB -0.303 31.394 31.823 -0.210 0.000 0.681 16 V HN 0.233 nan 8.190 nan 0.000 0.462 17 T N 0.413 114.963 114.554 -0.007 0.000 2.720 17 T HA -0.185 4.165 4.350 -0.001 0.000 0.268 17 T C 1.777 176.504 174.700 0.045 0.000 1.037 17 T CA 2.205 64.346 62.100 0.068 0.000 1.144 17 T CB -0.275 68.626 68.868 0.055 0.000 0.864 17 T HN 0.618 nan 8.240 nan 0.000 0.444 18 E N 0.531 120.729 120.200 -0.002 0.000 2.077 18 E HA -0.015 4.334 4.350 -0.001 0.000 0.193 18 E C 2.009 178.595 176.600 -0.023 0.000 0.989 18 E CA 0.730 57.127 56.400 -0.006 0.000 0.800 18 E CB -0.332 29.359 29.700 -0.015 0.000 0.746 18 E HN 0.485 nan 8.360 nan 0.000 0.452 19 I N -0.373 120.137 120.570 -0.101 0.000 2.179 19 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 19 I C 1.546 177.621 176.117 -0.071 0.000 1.088 19 I CA 0.872 62.074 61.300 -0.165 0.000 1.357 19 I CB -0.141 37.642 38.000 -0.361 0.000 1.051 19 I HN 0.124 nan 8.210 nan 0.000 0.409 20 F N 1.042 120.999 119.950 0.012 0.000 2.259 20 F HA -0.093 4.433 4.527 -0.001 0.000 0.298 20 F C 2.374 178.179 175.800 0.008 0.000 1.088 20 F CA 0.972 58.977 58.000 0.008 0.000 1.358 20 F CB -0.774 38.228 39.000 0.004 0.000 1.040 20 F HN -0.080 nan 8.300 nan 0.000 0.505 21 K N 0.135 120.637 120.400 0.170 0.000 2.026 21 K HA -0.140 4.179 4.320 -0.001 0.000 0.208 21 K C 2.337 178.983 176.600 0.076 0.000 1.048 21 K CA 1.322 57.667 56.287 0.097 0.000 0.929 21 K CB -0.546 31.993 32.500 0.065 0.000 0.713 21 K HN 0.191 nan 8.250 nan 0.000 0.439 22 A N 1.337 124.193 122.820 0.059 0.000 1.940 22 A HA -0.150 4.169 4.320 -0.001 0.000 0.219 22 A C 2.009 179.627 177.584 0.056 0.000 1.176 22 A CA 1.395 53.456 52.037 0.039 0.000 0.631 22 A CB -0.588 18.419 19.000 0.012 0.000 0.814 22 A HN 0.203 nan 8.150 nan 0.000 0.446 23 L N -0.591 120.688 121.223 0.094 0.000 2.554 23 L HA 0.053 4.392 4.340 -0.001 0.000 0.226 23 L C 1.775 178.695 176.870 0.084 0.000 1.137 23 L CA 0.225 55.124 54.840 0.099 0.000 0.863 23 L CB -0.152 42.005 42.059 0.164 0.000 0.985 23 L HN 0.441 nan 8.230 nan 0.000 0.451 24 G N 0.404 109.254 108.800 0.082 0.000 3.401 24 G HA2 0.170 4.129 3.960 -0.001 0.000 0.251 24 G HA3 0.170 4.129 3.960 -0.001 0.000 0.251 24 G C -0.867 174.072 174.900 0.064 0.000 0.960 24 G CA 0.114 45.253 45.100 0.065 0.000 1.900 24 G HN 0.297 nan 8.290 nan 0.000 0.645 25 D N -1.017 119.426 120.400 0.072 0.000 2.795 25 D HA 0.103 4.742 4.640 -0.001 0.000 0.206 25 D C 0.493 176.859 176.300 0.111 0.000 1.278 25 D CA -0.748 53.306 54.000 0.091 0.000 0.839 25 D CB 0.651 41.495 40.800 0.073 0.000 1.700 25 D HN -0.027 nan 8.370 nan 0.000 0.549 26 Y N 4.090 124.395 120.300 0.009 0.000 2.081 26 Y HA -0.233 4.316 4.550 -0.001 0.000 0.280 26 Y C 1.544 177.446 175.900 0.004 0.000 1.163 26 Y CA 2.020 60.122 58.100 0.004 0.000 1.135 26 Y CB -0.099 38.361 38.460 -0.000 0.000 0.970 26 Y HN 0.483 nan 8.280 nan 0.000 0.498 27 N N 0.098 118.874 118.700 0.126 0.000 2.244 27 N HA -0.106 4.633 4.740 -0.001 0.000 0.183 27 N C 1.835 177.322 175.510 -0.039 0.000 1.016 27 N CA 1.255 54.308 53.050 0.006 0.000 0.866 27 N CB -0.318 38.215 38.487 0.077 0.000 0.980 27 N HN 0.455 nan 8.380 nan 0.000 0.430 28 R N 0.262 120.759 120.500 -0.006 0.000 2.148 28 R HA 0.083 4.423 4.340 -0.001 0.000 0.227 28 R C 1.849 178.128 176.300 -0.035 0.000 1.103 28 R CA 0.522 56.614 56.100 -0.015 0.000 0.983 28 R CB -0.009 30.297 30.300 0.009 0.000 0.874 28 R HN 0.188 nan 8.270 nan 0.000 0.451 29 I N 0.811 121.348 120.570 -0.055 0.000 2.252 29 I HA -0.216 3.953 4.170 -0.001 0.000 0.245 29 I C 2.303 178.349 176.117 -0.119 0.000 1.102 29 I CA 1.299 62.556 61.300 -0.072 0.000 1.385 29 I CB -0.740 37.213 38.000 -0.079 0.000 1.064 29 I HN 0.173 nan 8.210 nan 0.000 0.414 30 R N 0.632 121.010 120.500 -0.205 0.000 2.103 30 R HA -0.163 4.176 4.340 -0.001 0.000 0.242 30 R C 2.282 178.516 176.300 -0.109 0.000 1.142 30 R CA 1.408 57.390 56.100 -0.196 0.000 0.960 30 R CB -0.423 29.719 30.300 -0.265 0.000 0.858 30 R HN 0.359 nan 8.270 nan 0.000 0.439 31 I N 0.522 121.040 120.570 -0.086 0.000 2.202 31 I HA -0.278 3.891 4.170 -0.001 0.000 0.242 31 I C 2.511 178.608 176.117 -0.033 0.000 1.091 31 I CA 1.036 62.300 61.300 -0.059 0.000 1.368 31 I CB -0.214 37.750 38.000 -0.061 0.000 1.058 31 I HN 0.119 nan 8.210 nan 0.000 0.410 32 M N -0.030 119.554 119.600 -0.026 0.000 2.108 32 M HA -0.236 4.243 4.480 -0.001 0.000 0.261 32 M C 2.271 178.572 176.300 0.002 0.000 1.066 32 M CA 1.666 56.965 55.300 -0.002 0.000 1.107 32 M CB -1.250 31.355 32.600 0.008 0.000 1.356 32 M HN 0.292 nan 8.290 nan 0.000 0.406 33 E N 0.615 120.806 120.200 -0.014 0.000 2.072 33 E HA -0.180 4.169 4.350 -0.001 0.000 0.191 33 E C 2.088 178.688 176.600 0.001 0.000 0.985 33 E CA 1.010 57.405 56.400 -0.008 0.000 0.801 33 E CB -0.224 29.461 29.700 -0.026 0.000 0.750 33 E HN 0.350 nan 8.360 nan 0.000 0.452 34 L N 0.900 122.118 121.223 -0.008 0.000 2.017 34 L HA -0.185 4.155 4.340 -0.001 0.000 0.208 34 L C 2.366 179.261 176.870 0.042 0.000 1.073 34 L CA 1.298 56.145 54.840 0.011 0.000 0.745 34 L CB -0.804 41.246 42.059 -0.014 0.000 0.894 34 L HN 0.149 nan 8.230 nan 0.000 0.432 35 L N -0.211 121.036 121.223 0.040 0.000 2.129 35 L HA -0.200 4.139 4.340 -0.001 0.000 0.212 35 L C 2.878 179.777 176.870 0.048 0.000 1.087 35 L CA 2.027 56.902 54.840 0.058 0.000 0.757 35 L CB -1.715 40.380 42.059 0.060 0.000 0.896 35 L HN 0.651 nan 8.230 nan 0.000 0.434 36 S N -1.922 113.799 115.700 0.036 0.000 2.447 36 S HA -0.088 4.382 4.470 -0.001 0.000 0.233 36 S C 1.965 176.584 174.600 0.030 0.000 1.006 36 S CA 1.015 59.234 58.200 0.031 0.000 0.957 36 S CB -0.477 62.740 63.200 0.028 0.000 0.773 36 S HN 0.171 nan 8.310 nan 0.000 0.507 37 V N 0.740 120.676 119.914 0.037 0.000 2.346 37 V HA 0.164 4.283 4.120 -0.001 0.000 0.244 37 V C 1.276 177.396 176.094 0.042 0.000 1.037 37 V CA 1.337 63.660 62.300 0.039 0.000 1.029 37 V CB -0.245 31.606 31.823 0.048 0.000 0.663 37 V HN 0.760 nan 8.190 nan 0.000 0.454 38 S N -0.789 114.944 115.700 0.056 0.000 2.543 38 S HA 0.301 4.771 4.470 -0.001 0.000 0.274 38 S C -0.915 173.725 174.600 0.066 0.000 1.149 38 S CA -0.841 57.388 58.200 0.049 0.000 0.866 38 S CB 1.627 64.850 63.200 0.040 0.000 1.111 38 S HN 0.586 nan 8.310 nan 0.000 0.457 39 E N 2.248 122.478 120.200 0.050 0.000 2.418 39 E HA 0.558 4.908 4.350 -0.001 0.000 0.261 39 E C 0.033 176.685 176.600 0.086 0.000 1.070 39 E CA -0.563 55.877 56.400 0.067 0.000 0.931 39 E CB 0.638 30.361 29.700 0.039 0.000 0.954 39 E HN 1.023 nan 8.360 nan 0.000 0.439 40 A N 1.628 124.529 122.820 0.135 0.000 2.604 40 A HA 0.465 4.784 4.320 -0.001 0.000 0.295 40 A C -0.589 177.123 177.584 0.214 0.000 1.067 40 A CA -0.525 51.620 52.037 0.180 0.000 0.683 40 A CB 1.481 20.659 19.000 0.297 0.000 1.281 40 A HN 0.770 nan 8.150 nan 0.000 0.407 41 S N 0.183 115.999 115.700 0.195 0.000 2.632 41 S HA 0.436 4.905 4.470 -0.001 0.000 0.267 41 S C 1.152 175.867 174.600 0.193 0.000 1.276 41 S CA 0.015 58.336 58.200 0.201 0.000 0.998 41 S CB 1.064 64.344 63.200 0.134 0.000 0.953 41 S HN 1.219 nan 8.310 nan 0.000 0.547 42 V N 2.273 122.290 119.914 0.171 0.000 2.324 42 V HA -0.156 3.963 4.120 -0.001 0.000 0.250 42 V C 2.694 178.831 176.094 0.071 0.000 1.060 42 V CA 2.529 64.871 62.300 0.070 0.000 1.042 42 V CB -1.689 30.163 31.823 0.050 0.000 0.650 42 V HN 1.082 nan 8.190 nan 0.000 0.450 43 G N -1.488 107.368 108.800 0.094 0.000 2.432 43 G HA2 -0.320 3.639 3.960 -0.001 0.000 0.219 43 G HA3 -0.320 3.639 3.960 -0.001 0.000 0.219 43 G C 1.433 176.410 174.900 0.128 0.000 1.135 43 G CA 1.137 46.291 45.100 0.091 0.000 0.767 43 G HN 0.661 nan 8.290 nan 0.000 0.550 44 H N 0.669 119.772 119.070 0.055 0.000 2.363 44 H HA 0.118 4.673 4.556 -0.001 0.000 0.301 44 H C 2.479 177.856 175.328 0.081 0.000 1.074 44 H CA 1.236 57.325 56.048 0.068 0.000 1.354 44 H CB -0.215 29.577 29.762 0.050 0.000 1.397 44 H HN 0.313 nan 8.280 nan 0.000 0.516 45 I N -0.509 120.033 120.570 -0.046 0.000 2.163 45 I HA -0.331 3.839 4.170 -0.001 0.000 0.243 45 I C 2.731 178.787 176.117 -0.102 0.000 1.085 45 I CA 1.629 62.858 61.300 -0.117 0.000 1.347 45 I CB -0.605 37.365 38.000 -0.049 0.000 1.044 45 I HN 0.326 nan 8.210 nan 0.000 0.408 46 S N -0.115 115.565 115.700 -0.033 0.000 2.365 46 S HA -0.315 4.155 4.470 -0.001 0.000 0.225 46 S C 2.262 176.859 174.600 -0.004 0.000 1.039 46 S CA 1.719 59.913 58.200 -0.010 0.000 1.033 46 S CB -0.543 62.671 63.200 0.024 0.000 0.887 46 S HN 0.520 nan 8.310 nan 0.000 0.447 47 H N -0.366 118.659 119.070 -0.075 0.000 2.357 47 H HA -0.007 4.548 4.556 -0.001 0.000 0.301 47 H C 2.314 177.587 175.328 -0.091 0.000 1.082 47 H CA 1.882 57.895 56.048 -0.058 0.000 1.342 47 H CB -0.158 29.591 29.762 -0.021 0.000 1.389 47 H HN 0.412 nan 8.280 nan 0.000 0.511 48 Q N 0.514 120.225 119.800 -0.149 0.000 2.119 48 Q HA 0.016 4.355 4.340 -0.001 0.000 0.201 48 Q C 2.201 178.106 176.000 -0.158 0.000 0.972 48 Q CA 0.949 56.638 55.803 -0.190 0.000 0.847 48 Q CB 0.128 28.702 28.738 -0.274 0.000 0.903 48 Q HN 0.469 nan 8.270 nan 0.000 0.433 49 L N -0.069 121.074 121.223 -0.134 0.000 2.640 49 L HA 0.191 4.530 4.340 -0.001 0.000 0.230 49 L C 0.230 177.057 176.870 -0.072 0.000 1.123 49 L CA -0.113 54.671 54.840 -0.094 0.000 0.900 49 L CB -0.261 41.747 42.059 -0.084 0.000 1.146 49 L HN 0.386 nan 8.230 nan 0.000 0.484 50 N N 1.752 120.396 118.700 -0.094 0.000 2.671 50 N HA -0.191 4.549 4.740 -0.001 0.000 0.261 50 N C -1.001 174.488 175.510 -0.035 0.000 1.053 50 N CA 0.049 53.055 53.050 -0.072 0.000 0.732 50 N CB -0.582 37.862 38.487 -0.071 0.000 0.887 50 N HN 0.300 nan 8.380 nan 0.000 0.546 51 L N 1.047 122.252 121.223 -0.030 0.000 2.388 51 L HA 0.422 4.761 4.340 -0.001 0.000 0.264 51 L C 0.658 177.523 176.870 -0.009 0.000 0.998 51 L CA -0.945 53.886 54.840 -0.015 0.000 0.817 51 L CB 1.907 43.956 42.059 -0.016 0.000 1.338 51 L HN 0.267 nan 8.230 nan 0.000 0.414 52 S N 0.505 116.203 115.700 -0.004 0.000 2.579 52 S HA 0.102 4.572 4.470 -0.001 0.000 0.275 52 S C 0.641 175.243 174.600 0.003 0.000 1.345 52 S CA -0.384 57.817 58.200 0.002 0.000 1.031 52 S CB 1.204 64.404 63.200 0.000 0.000 0.892 52 S HN 0.741 nan 8.310 nan 0.000 0.529 53 Q N 1.364 121.170 119.800 0.011 0.000 2.084 53 Q HA -0.133 4.206 4.340 -0.001 0.000 0.202 53 Q C 2.584 178.591 176.000 0.011 0.000 0.978 53 Q CA 1.747 57.557 55.803 0.012 0.000 0.844 53 Q CB -0.428 28.324 28.738 0.023 0.000 0.898 53 Q HN 1.029 nan 8.270 nan 0.000 0.426 54 S N 0.609 116.317 115.700 0.014 0.000 2.383 54 S HA -0.237 4.233 4.470 -0.001 0.000 0.229 54 S C 1.635 176.253 174.600 0.030 0.000 1.030 54 S CA 1.555 59.767 58.200 0.020 0.000 1.002 54 S CB -0.512 62.696 63.200 0.013 0.000 0.829 54 S HN 0.422 nan 8.310 nan 0.000 0.467 55 N N 0.744 119.453 118.700 0.016 0.000 2.080 55 N HA -0.106 4.633 4.740 -0.001 0.000 0.189 55 N C 1.740 177.274 175.510 0.040 0.000 1.036 55 N CA 1.521 54.587 53.050 0.027 0.000 0.846 55 N CB -0.229 38.261 38.487 0.004 0.000 1.015 55 N HN 0.332 nan 8.380 nan 0.000 0.423 56 V N 1.016 120.930 119.914 -0.000 0.000 2.282 56 V HA -0.257 3.863 4.120 -0.001 0.000 0.249 56 V C 2.392 178.440 176.094 -0.077 0.000 1.057 56 V CA 1.904 64.178 62.300 -0.044 0.000 1.032 56 V CB -0.755 31.032 31.823 -0.060 0.000 0.645 56 V HN 0.358 nan 8.190 nan 0.000 0.447 57 S N -1.202 114.468 115.700 -0.051 0.000 2.370 57 S HA -0.300 4.169 4.470 -0.001 0.000 0.226 57 S C 1.917 176.494 174.600 -0.038 0.000 1.033 57 S CA 2.035 60.197 58.200 -0.064 0.000 1.011 57 S CB -0.527 62.671 63.200 -0.004 0.000 0.852 57 S HN 0.839 nan 8.310 nan 0.000 0.457 58 H N 1.543 120.581 119.070 -0.053 0.000 2.319 58 H HA -0.061 4.495 4.556 -0.001 0.000 0.299 58 H C 2.258 177.558 175.328 -0.046 0.000 1.092 58 H CA 1.828 57.854 56.048 -0.037 0.000 1.302 58 H CB -0.074 29.674 29.762 -0.024 0.000 1.373 58 H HN 0.205 nan 8.280 nan 0.000 0.497 59 Q N 0.195 119.989 119.800 -0.009 0.000 2.119 59 Q HA -0.074 4.265 4.340 -0.001 0.000 0.201 59 Q C 2.714 178.639 176.000 -0.126 0.000 0.972 59 Q CA 1.030 56.800 55.803 -0.055 0.000 0.847 59 Q CB -0.291 28.446 28.738 -0.003 0.000 0.903 59 Q HN 0.522 nan 8.270 nan 0.000 0.433 60 L N 0.809 121.931 121.223 -0.167 0.000 2.093 60 L HA -0.137 4.203 4.340 -0.001 0.000 0.208 60 L C 2.602 179.395 176.870 -0.128 0.000 1.085 60 L CA 1.081 55.792 54.840 -0.214 0.000 0.755 60 L CB -0.356 41.397 42.059 -0.510 0.000 0.904 60 L HN 0.196 nan 8.230 nan 0.000 0.435 61 K N 0.346 120.664 120.400 -0.137 0.000 2.097 61 K HA -0.218 4.102 4.320 -0.001 0.000 0.205 61 K C 2.167 178.684 176.600 -0.138 0.000 1.050 61 K CA 1.211 57.433 56.287 -0.108 0.000 0.938 61 K CB 0.003 32.427 32.500 -0.127 0.000 0.718 61 K HN 0.107 nan 8.250 nan 0.000 0.442 62 L N 1.666 122.773 121.223 -0.193 0.000 2.027 62 L HA -0.094 4.246 4.340 -0.001 0.000 0.206 62 L C 1.976 178.786 176.870 -0.100 0.000 1.074 62 L CA 1.475 56.220 54.840 -0.158 0.000 0.745 62 L CB -0.511 41.441 42.059 -0.178 0.000 0.898 62 L HN 0.185 nan 8.230 nan 0.000 0.433 63 L N -0.338 120.837 121.223 -0.080 0.000 2.079 63 L HA -0.247 4.093 4.340 -0.001 0.000 0.210 63 L C 2.641 179.486 176.870 -0.042 0.000 1.081 63 L CA 1.780 56.592 54.840 -0.046 0.000 0.752 63 L CB -0.610 41.431 42.059 -0.030 0.000 0.896 63 L HN 0.355 nan 8.230 nan 0.000 0.433 64 K N 0.191 120.566 120.400 -0.042 0.000 2.062 64 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 64 K C 2.364 178.866 176.600 -0.163 0.000 1.051 64 K CA 1.361 57.626 56.287 -0.037 0.000 0.941 64 K CB -0.025 32.493 32.500 0.031 0.000 0.719 64 K HN 0.291 nan 8.250 nan 0.000 0.440 65 S N 0.288 115.888 115.700 -0.167 0.000 2.440 65 S HA -0.110 4.359 4.470 -0.001 0.000 0.238 65 S C 1.602 176.007 174.600 -0.326 0.000 1.010 65 S CA 1.178 59.241 58.200 -0.228 0.000 0.972 65 S CB -0.454 62.662 63.200 -0.140 0.000 0.774 65 S HN 0.250 nan 8.310 nan 0.000 0.501 66 V N -2.865 116.905 119.914 -0.239 0.000 3.271 66 V HA 0.474 4.594 4.120 -0.001 0.000 0.327 66 V C 0.221 176.286 176.094 -0.048 0.000 1.389 66 V CA -0.237 61.970 62.300 -0.154 0.000 1.156 66 V CB -2.098 29.688 31.823 -0.062 0.000 1.103 66 V HN 0.575 nan 8.190 nan 0.000 0.453 67 H N -0.910 118.153 119.070 -0.011 0.000 2.839 67 H HA -0.166 4.389 4.556 -0.001 0.000 0.298 67 H C 0.881 176.209 175.328 0.000 0.000 1.224 67 H CA 1.062 57.109 56.048 -0.003 0.000 1.144 67 H CB -1.961 27.797 29.762 -0.007 0.000 1.372 67 H HN 0.494 nan 8.280 nan 0.000 0.408 68 L N -0.457 120.809 121.223 0.072 0.000 2.416 68 L HA 0.157 4.496 4.340 -0.001 0.000 0.216 68 L C 0.934 177.841 176.870 0.063 0.000 1.098 68 L CA 0.695 55.568 54.840 0.055 0.000 0.840 68 L CB 0.496 42.571 42.059 0.026 0.000 0.981 68 L HN 0.282 nan 8.230 nan 0.000 0.462 69 V N -2.435 117.522 119.914 0.072 0.000 2.962 69 V HA 0.573 4.692 4.120 -0.001 0.000 0.313 69 V C -0.890 175.274 176.094 0.117 0.000 1.099 69 V CA -0.855 61.507 62.300 0.103 0.000 0.971 69 V CB 2.008 33.911 31.823 0.133 0.000 1.028 69 V HN 0.222 nan 8.190 nan 0.000 0.430 70 K N 2.569 123.034 120.400 0.108 0.000 2.400 70 K HA 0.978 5.298 4.320 -0.001 0.000 0.246 70 K C -0.871 175.703 176.600 -0.044 0.000 0.995 70 K CA -0.616 55.704 56.287 0.054 0.000 0.840 70 K CB 2.576 35.093 32.500 0.029 0.000 1.293 70 K HN 1.415 nan 8.250 nan 0.000 0.445 71 A N 1.316 124.030 122.820 -0.177 0.000 2.371 71 A HA 0.560 4.880 4.320 -0.001 0.000 0.311 71 A C -1.386 176.048 177.584 -0.250 0.000 1.068 71 A CA -0.789 50.974 52.037 -0.458 0.000 0.744 71 A CB 1.522 20.140 19.000 -0.637 0.000 1.239 71 A HN 0.716 nan 8.150 nan 0.000 0.435 72 K N 1.910 122.171 120.400 -0.231 0.000 2.427 72 K HA 0.437 4.757 4.320 -0.001 0.000 0.252 72 K C -0.507 176.022 176.600 -0.119 0.000 0.931 72 K CA -0.690 55.518 56.287 -0.131 0.000 0.793 72 K CB 1.773 34.221 32.500 -0.087 0.000 1.211 72 K HN 0.829 nan 8.250 nan 0.000 0.426 73 R N 2.145 122.594 120.500 -0.084 0.000 2.590 73 R HA -0.019 4.320 4.340 -0.001 0.000 0.274 73 R C -0.831 175.441 176.300 -0.048 0.000 1.061 73 R CA 0.302 56.365 56.100 -0.062 0.000 1.081 73 R CB 0.582 30.856 30.300 -0.043 0.000 0.984 73 R HN 0.413 nan 8.270 nan 0.000 0.448 74 Q N 2.918 122.695 119.800 -0.038 0.000 2.589 74 Q HA 0.287 4.626 4.340 -0.001 0.000 0.245 74 Q C -0.020 175.968 176.000 -0.020 0.000 0.931 74 Q CA 0.441 56.227 55.803 -0.028 0.000 0.730 74 Q CB 1.315 30.035 28.738 -0.029 0.000 1.315 74 Q HN 0.866 nan 8.270 nan 0.000 0.469 75 G N 3.463 112.253 108.800 -0.017 0.000 2.622 75 G HA2 -0.444 3.516 3.960 -0.001 0.000 0.307 75 G HA3 -0.444 3.516 3.960 -0.001 0.000 0.307 75 G C 0.555 175.449 174.900 -0.011 0.000 1.226 75 G CA 0.776 45.869 45.100 -0.012 0.000 0.997 75 G HN 0.757 nan 8.290 nan 0.000 0.551 76 Q N -0.351 119.445 119.800 -0.006 0.000 2.398 76 Q HA 0.467 4.807 4.340 -0.001 0.000 0.204 76 Q C 1.624 177.625 176.000 0.001 0.000 0.932 76 Q CA 1.356 57.158 55.803 -0.002 0.000 0.916 76 Q CB 0.225 28.963 28.738 0.001 0.000 1.024 76 Q HN 0.589 nan 8.270 nan 0.000 0.504 77 S N -0.331 115.370 115.700 0.001 0.000 2.768 77 S HA 0.633 5.102 4.470 -0.001 0.000 0.300 77 S C -0.976 173.619 174.600 -0.009 0.000 1.122 77 S CA -0.795 57.411 58.200 0.011 0.000 0.995 77 S CB 1.195 64.413 63.200 0.030 0.000 1.195 77 S HN 0.248 nan 8.310 nan 0.000 0.547 78 M N 2.585 122.184 119.600 -0.002 0.000 2.227 78 M HA 0.571 5.050 4.480 -0.001 0.000 0.335 78 M C -1.595 174.647 176.300 -0.097 0.000 1.053 78 M CA -0.581 54.669 55.300 -0.083 0.000 0.973 78 M CB 1.193 33.748 32.600 -0.076 0.000 1.623 78 M HN 0.409 nan 8.290 nan 0.000 0.434 79 I N 5.519 125.980 120.570 -0.182 0.000 2.378 79 I HA 0.293 4.462 4.170 -0.001 0.000 0.291 79 I C -0.970 175.010 176.117 -0.228 0.000 0.992 79 I CA -0.569 60.674 61.300 -0.095 0.000 1.154 79 I CB 0.914 38.889 38.000 -0.041 0.000 1.315 79 I HN 0.633 nan 8.210 nan 0.000 0.448 80 Y N 3.737 124.050 120.300 0.022 0.000 2.376 80 Y HA 0.537 5.086 4.550 -0.001 0.000 0.325 80 Y C 0.755 176.667 175.900 0.020 0.000 1.199 80 Y CA -0.191 57.920 58.100 0.019 0.000 1.206 80 Y CB 1.800 40.272 38.460 0.020 0.000 1.229 80 Y HN 0.619 nan 8.280 nan 0.000 0.480 81 S N 1.365 117.155 115.700 0.149 0.000 2.550 81 S HA 0.491 4.961 4.470 -0.001 0.000 0.270 81 S C -1.590 173.061 174.600 0.085 0.000 1.145 81 S CA -1.063 57.192 58.200 0.090 0.000 0.852 81 S CB 1.063 64.286 63.200 0.038 0.000 1.119 81 S HN 0.375 nan 8.310 nan 0.000 0.465 82 L N 2.394 123.655 121.223 0.063 0.000 2.529 82 L HA 0.138 4.478 4.340 -0.001 0.000 0.287 82 L C 1.695 178.590 176.870 0.041 0.000 1.241 82 L CA 0.650 55.520 54.840 0.050 0.000 0.857 82 L CB -0.238 41.843 42.059 0.036 0.000 1.113 82 L HN 1.067 nan 8.230 nan 0.000 0.504 83 D N 0.130 120.559 120.400 0.048 0.000 2.084 83 D HA -0.095 4.545 4.640 -0.001 0.000 0.194 83 D C 0.191 176.501 176.300 0.016 0.000 0.990 83 D CA 1.807 55.835 54.000 0.046 0.000 0.826 83 D CB 0.391 41.234 40.800 0.072 0.000 0.971 83 D HN 0.800 nan 8.370 nan 0.000 0.453 84 D N -2.172 118.228 120.400 0.000 0.000 2.825 84 D HA 0.013 4.652 4.640 -0.001 0.000 0.327 84 D C 0.781 177.015 176.300 -0.110 0.000 1.277 84 D CA -0.703 53.258 54.000 -0.065 0.000 0.950 84 D CB -0.174 40.580 40.800 -0.077 0.000 1.438 84 D HN 0.067 nan 8.370 nan 0.000 0.526 85 I N -0.155 120.273 120.570 -0.237 0.000 2.361 85 I HA -0.244 3.925 4.170 -0.001 0.000 0.251 85 I C 1.570 177.586 176.117 -0.168 0.000 1.133 85 I CA 1.333 62.502 61.300 -0.219 0.000 1.413 85 I CB -0.121 37.720 38.000 -0.264 0.000 1.073 85 I HN 0.365 nan 8.210 nan 0.000 0.424 86 H N -0.880 118.196 119.070 0.009 0.000 2.357 86 H HA -0.124 4.432 4.556 -0.001 0.000 0.301 86 H C 2.267 177.605 175.328 0.017 0.000 1.082 86 H CA 1.552 57.606 56.048 0.010 0.000 1.342 86 H CB -0.363 29.398 29.762 -0.001 0.000 1.389 86 H HN 0.175 nan 8.280 nan 0.000 0.511 87 V N 1.139 121.118 119.914 0.109 0.000 2.295 87 V HA -0.289 3.830 4.120 -0.001 0.000 0.246 87 V C 2.668 178.797 176.094 0.059 0.000 1.049 87 V CA 1.717 64.060 62.300 0.072 0.000 1.024 87 V CB -0.978 30.878 31.823 0.055 0.000 0.648 87 V HN 0.609 nan 8.190 nan 0.000 0.447 88 A N -0.366 122.475 122.820 0.034 0.000 1.908 88 A HA -0.246 4.074 4.320 -0.001 0.000 0.218 88 A C 2.390 179.999 177.584 0.043 0.000 1.181 88 A CA 2.642 54.696 52.037 0.029 0.000 0.627 88 A CB -0.943 18.061 19.000 0.006 0.000 0.818 88 A HN 0.522 nan 8.150 nan 0.000 0.445 89 T N -0.345 114.238 114.554 0.049 0.000 2.812 89 T HA -0.122 4.227 4.350 -0.001 0.000 0.264 89 T C 1.948 176.698 174.700 0.083 0.000 1.042 89 T CA 1.454 63.591 62.100 0.062 0.000 1.140 89 T CB -0.292 68.618 68.868 0.069 0.000 0.870 89 T HN 0.560 nan 8.240 nan 0.000 0.445 90 M N 0.696 120.354 119.600 0.098 0.000 2.065 90 M HA -0.118 4.361 4.480 -0.001 0.000 0.259 90 M C 2.235 178.601 176.300 0.110 0.000 1.069 90 M CA 1.760 57.131 55.300 0.118 0.000 1.110 90 M CB -0.358 32.325 32.600 0.138 0.000 1.328 90 M HN 0.236 nan 8.290 nan 0.000 0.405 91 L N 0.837 122.116 121.223 0.094 0.000 2.017 91 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 91 L C 2.308 179.226 176.870 0.079 0.000 1.073 91 L CA 1.924 56.813 54.840 0.082 0.000 0.745 91 L CB -0.558 41.540 42.059 0.064 0.000 0.894 91 L HN 0.274 nan 8.230 nan 0.000 0.432 92 K N -1.173 119.272 120.400 0.075 0.000 2.148 92 K HA -0.135 4.184 4.320 -0.001 0.000 0.204 92 K C 2.067 178.739 176.600 0.120 0.000 1.050 92 K CA 1.108 57.444 56.287 0.081 0.000 0.942 92 K CB -0.064 32.470 32.500 0.056 0.000 0.724 92 K HN 0.452 nan 8.250 nan 0.000 0.446 93 Q N -0.008 119.864 119.800 0.120 0.000 2.123 93 Q HA -0.045 4.294 4.340 -0.001 0.000 0.199 93 Q C 2.208 178.308 176.000 0.167 0.000 0.966 93 Q CA 1.136 57.037 55.803 0.162 0.000 0.845 93 Q CB -0.128 28.688 28.738 0.129 0.000 0.907 93 Q HN 0.270 nan 8.270 nan 0.000 0.439 94 A N 1.496 124.380 122.820 0.107 0.000 1.883 94 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 94 A C 2.061 179.699 177.584 0.091 0.000 1.186 94 A CA 1.209 53.287 52.037 0.068 0.000 0.624 94 A CB -0.494 18.531 19.000 0.042 0.000 0.822 94 A HN 0.221 nan 8.150 nan 0.000 0.444 95 I N -0.375 120.253 120.570 0.097 0.000 2.163 95 I HA -0.233 3.937 4.170 -0.001 0.000 0.243 95 I C 2.325 178.511 176.117 0.115 0.000 1.085 95 I CA 2.205 63.558 61.300 0.088 0.000 1.347 95 I CB -1.783 36.267 38.000 0.084 0.000 1.044 95 I HN 0.609 nan 8.210 nan 0.000 0.408 96 H N 0.174 119.294 119.070 0.085 0.000 2.353 96 H HA -0.240 4.315 4.556 -0.001 0.000 0.300 96 H C 2.454 177.865 175.328 0.139 0.000 1.090 96 H CA 2.454 58.569 56.048 0.112 0.000 1.327 96 H CB -0.420 29.415 29.762 0.121 0.000 1.383 96 H HN 0.442 nan 8.280 nan 0.000 0.508 97 H N -0.436 118.554 119.070 -0.133 0.000 2.352 97 H HA -0.040 4.515 4.556 -0.001 0.000 0.299 97 H C 2.126 177.170 175.328 -0.473 0.000 1.097 97 H CA 1.853 57.681 56.048 -0.367 0.000 1.311 97 H CB -0.319 29.323 29.762 -0.200 0.000 1.377 97 H HN 0.458 nan 8.280 nan 0.000 0.504 98 A N -0.249 122.512 122.820 -0.097 0.000 2.066 98 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 98 A C 2.109 179.610 177.584 -0.138 0.000 1.157 98 A CA 1.285 53.262 52.037 -0.101 0.000 0.670 98 A CB -0.460 18.535 19.000 -0.008 0.000 0.804 98 A HN 0.681 nan 8.150 nan 0.000 0.453 99 N N -0.941 117.685 118.700 -0.123 0.000 2.461 99 N HA -0.050 4.690 4.740 -0.001 0.000 0.188 99 N C 0.033 175.510 175.510 -0.056 0.000 1.134 99 N CA 0.102 53.119 53.050 -0.054 0.000 0.878 99 N CB 0.096 38.598 38.487 0.024 0.000 0.972 99 N HN 0.798 nan 8.380 nan 0.000 0.456 100 H N -0.911 118.023 119.070 -0.227 0.000 2.797 100 H HA 0.537 5.092 4.556 -0.001 0.000 0.362 100 H C -2.243 172.959 175.328 -0.211 0.000 1.183 100 H CA -1.802 54.094 56.048 -0.254 0.000 1.197 100 H CB -0.226 29.271 29.762 -0.442 0.000 1.835 100 H HN -0.220 nan 8.280 nan 0.000 0.567 101 P HA -0.031 nan 4.420 nan 0.000 0.283 101 P C -0.477 176.927 177.300 0.173 0.000 1.613 101 P CA 0.260 63.451 63.100 0.152 0.000 1.293 101 P CB 0.033 31.715 31.700 -0.032 0.000 0.976 102 K N 0.000 120.438 120.400 0.063 0.000 2.780 102 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 102 K CA 0.000 56.313 56.287 0.043 0.000 0.838 102 K CB 0.000 32.554 32.500 0.090 0.000 1.064 102 K HN 0.000 nan 8.250 nan 0.000 0.543