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 1y2i_1_B DATA FIRST_RESID 2 DATA SEQUENCE QFSTTPTLEG LTIVEYCGVV TGEAILGANI FRDFFAGIRD IVGGRSGAYE DATA SEQUENCE KELRKAREIA FEELGSQARA LGADAVVGID IDYETVGQNG SXLXVSVSGT DATA SEQUENCE AVKTRRNI 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.722 176.000 -0.463 0.000 1.003 2 Q CA 0.000 55.595 55.803 -0.347 0.000 1.022 2 Q CB 0.000 28.645 28.738 -0.155 0.000 1.108 3 F N 0.663 120.613 119.950 0.001 0.000 2.507 3 F HA 0.766 5.293 4.527 0.000 0.000 0.325 3 F C 0.183 176.000 175.800 0.028 0.000 1.116 3 F CA -0.747 57.277 58.000 0.040 0.000 0.930 3 F CB 2.321 41.343 39.000 0.038 0.000 1.146 3 F HN 0.347 nan 8.300 nan 0.000 0.447 4 S N 0.202 116.046 115.700 0.239 0.000 2.540 4 S HA 0.333 4.803 4.470 0.000 0.000 0.275 4 S C 0.388 175.077 174.600 0.148 0.000 1.123 4 S CA -0.295 57.994 58.200 0.149 0.000 0.907 4 S CB 1.460 64.713 63.200 0.088 0.000 1.081 4 S HN 0.784 nan 8.310 nan 0.000 0.476 5 T N 0.090 114.715 114.554 0.119 0.000 3.129 5 T HA 0.169 4.519 4.350 0.000 0.000 0.251 5 T C 0.870 175.617 174.700 0.078 0.000 1.117 5 T CA 0.621 62.781 62.100 0.101 0.000 1.034 5 T CB -0.759 68.163 68.868 0.090 0.000 0.968 5 T HN 0.740 nan 8.240 nan 0.000 0.526 6 T N -0.085 114.512 114.554 0.072 0.000 2.909 6 T HA 0.464 4.814 4.350 0.000 0.000 0.286 6 T C -1.774 172.965 174.700 0.065 0.000 1.002 6 T CA -1.856 60.280 62.100 0.059 0.000 1.074 6 T CB 1.796 70.693 68.868 0.048 0.000 0.984 6 T HN -0.126 nan 8.240 nan 0.000 0.495 7 P HA 0.119 nan 4.420 nan 0.000 0.231 7 P C 0.586 177.937 177.300 0.085 0.000 1.168 7 P CA 0.480 63.628 63.100 0.081 0.000 0.779 7 P CB 0.012 31.756 31.700 0.073 0.000 0.844 8 T N -2.568 112.023 114.554 0.061 0.000 2.865 8 T HA 0.668 5.018 4.350 0.000 0.000 0.294 8 T C -0.992 173.725 174.700 0.028 0.000 1.119 8 T CA -0.888 61.240 62.100 0.048 0.000 1.007 8 T CB 1.474 70.373 68.868 0.051 0.000 1.225 8 T HN -0.162 nan 8.240 nan 0.000 0.515 9 L N 1.358 122.588 121.223 0.012 0.000 2.377 9 L HA 0.483 4.823 4.340 0.000 0.000 0.270 9 L C 0.037 176.908 176.870 0.001 0.000 0.991 9 L CA -0.862 53.980 54.840 0.003 0.000 0.851 9 L CB 1.466 43.517 42.059 -0.012 0.000 1.218 9 L HN 0.748 nan 8.230 nan 0.000 0.420 10 E N 1.842 122.045 120.200 0.006 0.000 2.529 10 E HA 0.221 4.571 4.350 0.000 0.000 0.259 10 E C 1.117 177.717 176.600 -0.001 0.000 0.966 10 E CA 1.620 58.022 56.400 0.005 0.000 0.937 10 E CB 0.505 30.209 29.700 0.007 0.000 0.923 10 E HN 0.812 nan 8.360 nan 0.000 0.468 11 G N 2.612 111.411 108.800 -0.002 0.000 2.217 11 G HA2 -0.257 3.703 3.960 0.000 0.000 0.246 11 G HA3 -0.257 3.703 3.960 0.000 0.000 0.246 11 G C 0.005 174.899 174.900 -0.011 0.000 0.990 11 G CA 0.130 45.227 45.100 -0.006 0.000 0.627 11 G HN 0.374 nan 8.290 nan 0.000 0.522 12 L N 0.001 121.217 121.223 -0.013 0.000 2.309 12 L HA 0.821 5.161 4.340 0.000 0.000 0.261 12 L C -0.230 176.629 176.870 -0.018 0.000 1.021 12 L CA -1.064 53.764 54.840 -0.021 0.000 0.823 12 L CB 2.347 44.387 42.059 -0.032 0.000 1.366 12 L HN 0.034 nan 8.230 nan 0.000 0.423 13 T N 1.283 115.822 114.554 -0.025 0.000 2.824 13 T HA 0.542 4.892 4.350 0.000 0.000 0.282 13 T C -0.188 174.481 174.700 -0.052 0.000 0.993 13 T CA -0.378 61.709 62.100 -0.022 0.000 0.967 13 T CB 1.481 70.343 68.868 -0.009 0.000 0.960 13 T HN 0.262 nan 8.240 nan 0.000 0.441 14 I N 3.234 123.761 120.570 -0.071 0.000 2.517 14 I HA 0.079 4.249 4.170 0.000 0.000 0.285 14 I C 1.004 177.046 176.117 -0.124 0.000 1.106 14 I CA 0.026 61.222 61.300 -0.174 0.000 1.402 14 I CB 0.946 38.744 38.000 -0.335 0.000 1.399 14 I HN 0.455 nan 8.210 nan 0.000 0.535 15 V N 5.298 125.135 119.914 -0.127 0.000 3.565 15 V HA 0.159 4.279 4.120 0.000 0.000 0.260 15 V C 0.504 176.571 176.094 -0.045 0.000 1.231 15 V CA 0.688 62.953 62.300 -0.057 0.000 1.100 15 V CB -0.009 31.786 31.823 -0.046 0.000 0.807 15 V HN 0.756 nan 8.190 nan 0.000 0.454 16 E N -0.935 119.189 120.200 -0.127 0.000 2.347 16 E HA 0.357 4.707 4.350 0.000 0.000 0.285 16 E C -1.960 174.522 176.600 -0.197 0.000 0.925 16 E CA -0.594 55.767 56.400 -0.064 0.000 0.779 16 E CB 1.902 31.575 29.700 -0.044 0.000 1.233 16 E HN 0.259 nan 8.360 nan 0.000 0.414 17 Y N 1.962 122.262 120.300 0.000 0.000 2.341 17 Y HA 0.248 4.798 4.550 -0.000 0.000 0.340 17 Y C 0.586 176.487 175.900 0.002 0.000 0.997 17 Y CA -0.393 57.709 58.100 0.002 0.000 1.149 17 Y CB 1.178 39.640 38.460 0.003 0.000 1.171 17 Y HN 0.572 nan 8.280 nan 0.000 0.494 18 C N 2.250 121.608 119.300 0.097 0.000 3.104 18 C HA 0.638 5.098 4.460 0.000 0.000 0.284 18 C C 0.920 175.948 174.990 0.063 0.000 1.326 18 C CA 0.289 59.343 59.018 0.059 0.000 1.725 18 C CB -1.154 26.596 27.740 0.017 0.000 2.156 18 C HN 1.196 nan 8.230 nan 0.000 0.638 19 G N 0.359 109.214 108.800 0.091 0.000 2.479 19 G HA2 0.036 3.996 3.960 0.000 0.000 0.686 19 G HA3 0.036 3.996 3.960 0.000 0.000 0.686 19 G C -0.940 173.998 174.900 0.063 0.000 1.295 19 G CA -0.662 44.480 45.100 0.069 0.000 0.922 19 G HN 0.122 nan 8.290 nan 0.000 0.582 20 V N 0.706 120.648 119.914 0.046 0.000 2.508 20 V HA 0.503 4.623 4.120 0.000 0.000 0.281 20 V C 1.237 177.347 176.094 0.027 0.000 1.041 20 V CA 0.284 62.606 62.300 0.037 0.000 1.016 20 V CB 0.643 32.480 31.823 0.023 0.000 0.984 20 V HN 1.594 nan 8.190 nan 0.000 0.478 21 V N 2.390 122.322 119.914 0.029 0.000 2.919 21 V HA 1.034 5.154 4.120 0.000 0.000 0.316 21 V C -0.108 175.984 176.094 -0.003 0.000 1.077 21 V CA -0.356 61.956 62.300 0.020 0.000 0.977 21 V CB 2.058 33.905 31.823 0.041 0.000 1.039 21 V HN 0.932 nan 8.190 nan 0.000 0.441 22 T N -0.875 113.666 114.554 -0.022 0.000 2.883 22 T HA 0.899 5.249 4.350 0.000 0.000 0.301 22 T C -0.211 174.440 174.700 -0.082 0.000 1.158 22 T CA -0.151 61.911 62.100 -0.064 0.000 1.007 22 T CB 1.576 70.408 68.868 -0.060 0.000 1.186 22 T HN 1.748 nan 8.240 nan 0.000 0.499 23 G N 0.632 109.347 108.800 -0.143 0.000 2.659 23 G HA2 0.714 4.674 3.960 0.000 0.000 0.296 23 G HA3 0.714 4.674 3.960 0.000 0.000 0.296 23 G C -1.521 173.277 174.900 -0.171 0.000 1.369 23 G CA -0.946 44.065 45.100 -0.147 0.000 0.937 23 G HN 0.993 nan 8.290 nan 0.000 0.485 24 E N -0.658 119.466 120.200 -0.126 0.000 2.445 24 E HA 0.748 5.098 4.350 0.000 0.000 0.279 24 E C -1.267 175.283 176.600 -0.084 0.000 1.018 24 E CA -1.273 55.055 56.400 -0.120 0.000 0.816 24 E CB 1.985 31.627 29.700 -0.097 0.000 1.356 24 E HN 1.414 nan 8.360 nan 0.000 0.462 25 A N 1.099 123.875 122.820 -0.073 0.000 2.547 25 A HA 0.686 5.006 4.320 0.000 0.000 0.297 25 A C -1.379 176.190 177.584 -0.025 0.000 1.056 25 A CA -0.759 51.256 52.037 -0.037 0.000 0.688 25 A CB 1.124 20.110 19.000 -0.023 0.000 1.282 25 A HN 0.511 nan 8.150 nan 0.000 0.400 26 I N 1.841 122.406 120.570 -0.008 0.000 2.436 26 I HA 0.329 4.499 4.170 0.000 0.000 0.289 26 I C -1.196 174.934 176.117 0.021 0.000 1.010 26 I CA -0.721 60.578 61.300 -0.002 0.000 1.098 26 I CB 1.841 39.834 38.000 -0.012 0.000 1.266 26 I HN 0.491 nan 8.210 nan 0.000 0.434 27 L N 6.170 127.414 121.223 0.036 0.000 2.260 27 L HA 0.464 4.804 4.340 0.000 0.000 0.289 27 L C 0.921 177.827 176.870 0.061 0.000 1.057 27 L CA 0.150 55.032 54.840 0.070 0.000 0.811 27 L CB 0.794 42.915 42.059 0.104 0.000 1.184 27 L HN 0.606 nan 8.230 nan 0.000 0.429 28 G N 1.652 110.498 108.800 0.078 0.000 2.667 28 G HA2 0.351 4.311 3.960 0.000 0.000 0.250 28 G HA3 0.351 4.311 3.960 0.000 0.000 0.250 28 G C 1.005 175.968 174.900 0.105 0.000 1.212 28 G CA 0.032 45.172 45.100 0.067 0.000 0.874 28 G HN 0.863 nan 8.290 nan 0.000 0.561 29 A N 0.666 123.528 122.820 0.071 0.000 1.948 29 A HA -0.216 4.104 4.320 0.000 0.000 0.220 29 A C 2.173 179.865 177.584 0.180 0.000 1.177 29 A CA 2.236 54.333 52.037 0.100 0.000 0.636 29 A CB -0.913 18.112 19.000 0.041 0.000 0.815 29 A HN 0.936 nan 8.150 nan 0.000 0.449 30 N N -0.278 118.510 118.700 0.148 0.000 2.104 30 N HA -0.174 4.566 4.740 0.000 0.000 0.190 30 N C 1.457 177.109 175.510 0.237 0.000 1.024 30 N CA 1.724 54.868 53.050 0.158 0.000 0.853 30 N CB -0.358 38.199 38.487 0.117 0.000 1.008 30 N HN 0.326 nan 8.380 nan 0.000 0.424 31 I N 0.191 120.940 120.570 0.298 0.000 2.179 31 I HA -0.189 3.981 4.170 0.000 0.000 0.242 31 I C 2.090 178.556 176.117 0.582 0.000 1.088 31 I CA 1.048 62.633 61.300 0.475 0.000 1.357 31 I CB -1.491 36.733 38.000 0.375 0.000 1.051 31 I HN 0.156 nan 8.210 nan 0.000 0.409 32 F N 2.076 122.200 119.950 0.290 0.000 2.069 32 F HA -0.244 4.283 4.527 0.000 0.000 0.298 32 F C 2.836 178.808 175.800 0.286 0.000 1.113 32 F CA 1.782 59.943 58.000 0.268 0.000 1.214 32 F CB -0.281 38.715 39.000 -0.007 0.000 0.978 32 F HN -0.025 nan 8.300 nan 0.000 0.474 33 R N -0.053 120.651 120.500 0.341 0.000 2.096 33 R HA -0.215 4.125 4.340 0.000 0.000 0.240 33 R C 1.812 178.158 176.300 0.077 0.000 1.139 33 R CA 2.117 58.327 56.100 0.183 0.000 0.952 33 R CB -0.809 29.574 30.300 0.138 0.000 0.854 33 R HN 0.317 nan 8.270 nan 0.000 0.436 34 D N -1.003 119.440 120.400 0.071 0.000 2.183 34 D HA -0.079 4.561 4.640 0.000 0.000 0.203 34 D C 1.108 177.206 176.300 -0.337 0.000 0.969 34 D CA 1.129 55.030 54.000 -0.165 0.000 0.842 34 D CB 0.156 40.795 40.800 -0.268 0.000 0.957 34 D HN 0.145 nan 8.370 nan 0.000 0.484 35 F N -2.273 117.691 119.950 0.024 0.000 2.680 35 F HA 0.256 4.783 4.527 0.000 0.000 0.290 35 F C 1.088 176.698 175.800 -0.317 0.000 1.114 35 F CA -0.076 57.851 58.000 -0.122 0.000 1.333 35 F CB 0.399 39.305 39.000 -0.158 0.000 1.091 35 F HN -0.107 nan 8.300 nan 0.000 0.606 36 F N -0.001 119.814 119.950 -0.225 0.000 2.557 36 F HA 0.447 4.974 4.527 0.000 0.000 0.278 36 F C 1.579 177.086 175.800 -0.488 0.000 1.051 36 F CA -0.289 57.377 58.000 -0.557 0.000 1.357 36 F CB -0.888 37.298 39.000 -1.357 0.000 1.104 36 F HN -0.275 nan 8.300 nan 0.000 0.654 37 A N 0.426 123.114 122.820 -0.221 0.000 2.531 37 A HA 0.373 4.693 4.320 0.000 0.000 0.236 37 A C 1.601 179.167 177.584 -0.031 0.000 1.062 37 A CA 0.668 52.680 52.037 -0.042 0.000 0.760 37 A CB -0.937 18.108 19.000 0.076 0.000 0.995 37 A HN 1.097 nan 8.150 nan 0.000 0.501 38 G N 1.409 110.206 108.800 -0.005 0.000 2.187 38 G HA2 -0.255 3.705 3.960 0.000 0.000 0.261 38 G HA3 -0.255 3.705 3.960 0.000 0.000 0.261 38 G C 0.261 175.143 174.900 -0.031 0.000 1.000 38 G CA 0.450 45.543 45.100 -0.013 0.000 0.718 38 G HN 0.878 nan 8.290 nan 0.000 0.519 39 I N -0.060 120.478 120.570 -0.054 0.000 2.775 39 I HA 0.143 4.314 4.170 0.000 0.000 0.290 39 I C 1.088 177.185 176.117 -0.034 0.000 1.203 39 I CA 0.425 61.690 61.300 -0.060 0.000 1.433 39 I CB 0.466 38.395 38.000 -0.118 0.000 1.354 39 I HN 0.241 nan 8.210 nan 0.000 0.579 40 R N 5.034 125.520 120.500 -0.022 0.000 2.637 40 R HA 0.307 4.647 4.340 0.000 0.000 0.291 40 R C -0.430 175.865 176.300 -0.008 0.000 0.963 40 R CA -0.341 55.752 56.100 -0.013 0.000 0.901 40 R CB 0.956 31.250 30.300 -0.009 0.000 1.160 40 R HN 0.741 nan 8.270 nan 0.000 0.457 41 D N 0.991 121.387 120.400 -0.006 0.000 3.497 41 D HA -0.294 4.347 4.640 0.000 0.000 0.178 41 D C -0.375 175.923 176.300 -0.003 0.000 1.185 41 D CA 1.443 55.441 54.000 -0.002 0.000 1.091 41 D CB -0.432 40.369 40.800 0.001 0.000 0.574 41 D HN 0.435 nan 8.370 nan 0.000 0.650 42 I N 0.938 121.511 120.570 0.004 0.000 2.382 42 I HA 0.371 4.541 4.170 0.000 0.000 0.286 42 I C -0.324 175.809 176.117 0.026 0.000 1.002 42 I CA -0.675 60.631 61.300 0.010 0.000 1.135 42 I CB 1.790 39.796 38.000 0.011 0.000 1.288 42 I HN 0.019 nan 8.210 nan 0.000 0.448 43 V N 5.393 125.334 119.914 0.045 0.000 2.444 43 V HA 0.556 4.676 4.120 0.000 0.000 0.294 43 V C 0.612 176.814 176.094 0.180 0.000 1.022 43 V CA -0.576 61.785 62.300 0.102 0.000 0.850 43 V CB 1.615 33.519 31.823 0.135 0.000 0.992 43 V HN 0.859 nan 8.190 nan 0.000 0.426 44 G N 2.551 111.420 108.800 0.114 0.000 2.504 44 G HA2 0.467 4.427 3.960 0.000 0.000 0.288 44 G HA3 0.467 4.427 3.960 0.000 0.000 0.288 44 G C 1.054 175.965 174.900 0.018 0.000 1.182 44 G CA 0.114 45.270 45.100 0.094 0.000 0.894 44 G HN 0.970 nan 8.290 nan 0.000 0.521 45 G N -0.205 108.573 108.800 -0.038 0.000 2.509 45 G HA2 -0.153 3.807 3.960 0.000 0.000 0.218 45 G HA3 -0.153 3.807 3.960 0.000 0.000 0.218 45 G C 1.734 176.500 174.900 -0.224 0.000 1.124 45 G CA 0.558 45.505 45.100 -0.255 0.000 0.776 45 G HN 0.543 nan 8.290 nan 0.000 0.547 46 R N 0.792 121.222 120.500 -0.116 0.000 2.081 46 R HA -0.062 4.278 4.340 0.000 0.000 0.235 46 R C 2.757 178.999 176.300 -0.098 0.000 1.131 46 R CA 1.837 57.883 56.100 -0.089 0.000 0.960 46 R CB -0.124 30.147 30.300 -0.048 0.000 0.856 46 R HN 0.426 nan 8.270 nan 0.000 0.436 47 S N -1.818 113.827 115.700 -0.092 0.000 2.523 47 S HA 0.261 4.731 4.470 0.000 0.000 0.217 47 S C 0.625 175.167 174.600 -0.096 0.000 0.996 47 S CA -0.127 58.029 58.200 -0.073 0.000 0.921 47 S CB 0.883 64.062 63.200 -0.034 0.000 0.829 47 S HN 0.262 nan 8.310 nan 0.000 0.495 48 G N 0.358 109.044 108.800 -0.190 0.000 2.348 48 G HA2 0.622 4.582 3.960 0.000 0.000 0.312 48 G HA3 0.622 4.582 3.960 0.000 0.000 0.312 48 G C 0.884 175.573 174.900 -0.351 0.000 1.126 48 G CA -0.247 44.705 45.100 -0.246 0.000 0.865 48 G HN 0.381 nan 8.290 nan 0.000 0.474 49 A N 2.393 125.131 122.820 -0.137 0.000 1.933 49 A HA -0.073 4.247 4.320 0.000 0.000 0.218 49 A C 2.008 179.493 177.584 -0.165 0.000 1.175 49 A CA 1.988 54.006 52.037 -0.032 0.000 0.628 49 A CB -0.874 18.242 19.000 0.193 0.000 0.814 49 A HN 1.158 nan 8.150 nan 0.000 0.444 50 Y N 0.162 120.304 120.300 -0.262 0.000 2.193 50 Y HA -0.227 4.323 4.550 0.000 0.000 0.285 50 Y C 1.828 177.468 175.900 -0.434 0.000 1.166 50 Y CA 1.705 59.398 58.100 -0.679 0.000 1.181 50 Y CB -0.860 36.807 38.460 -1.322 0.000 0.976 50 Y HN 0.351 nan 8.280 nan 0.000 0.520 51 E N 1.316 120.955 120.200 -0.934 0.000 2.204 51 E HA -0.174 4.176 4.350 0.000 0.000 0.195 51 E C 1.765 178.199 176.600 -0.276 0.000 0.990 51 E CA 1.658 57.731 56.400 -0.544 0.000 0.821 51 E CB -0.230 29.113 29.700 -0.594 0.000 0.750 51 E HN 0.629 nan 8.360 nan 0.000 0.477 52 K N 0.006 120.230 120.400 -0.293 0.000 2.147 52 K HA -0.113 4.207 4.320 0.000 0.000 0.205 52 K C 2.000 178.477 176.600 -0.206 0.000 1.049 52 K CA 1.346 57.507 56.287 -0.210 0.000 0.936 52 K CB 0.022 32.410 32.500 -0.186 0.000 0.722 52 K HN 0.114 nan 8.250 nan 0.000 0.446 53 E N 0.848 120.870 120.200 -0.296 0.000 2.076 53 E HA -0.088 4.262 4.350 0.000 0.000 0.190 53 E C 2.130 178.742 176.600 0.020 0.000 0.979 53 E CA 0.791 57.071 56.400 -0.200 0.000 0.807 53 E CB -0.175 29.333 29.700 -0.319 0.000 0.761 53 E HN 0.273 nan 8.360 nan 0.000 0.454 54 L N 0.637 121.927 121.223 0.112 0.000 2.042 54 L HA -0.162 4.178 4.340 0.000 0.000 0.210 54 L C 2.855 179.807 176.870 0.137 0.000 1.076 54 L CA 1.222 56.192 54.840 0.217 0.000 0.749 54 L CB -0.425 41.808 42.059 0.289 0.000 0.893 54 L HN 0.088 nan 8.230 nan 0.000 0.432 55 R N 0.581 121.112 120.500 0.051 0.000 2.083 55 R HA -0.228 4.112 4.340 0.000 0.000 0.237 55 R C 2.398 178.717 176.300 0.032 0.000 1.137 55 R CA 1.809 57.928 56.100 0.032 0.000 0.951 55 R CB -0.135 30.153 30.300 -0.020 0.000 0.851 55 R HN 0.240 nan 8.270 nan 0.000 0.434 56 K N -0.170 120.236 120.400 0.010 0.000 2.009 56 K HA -0.170 4.150 4.320 0.000 0.000 0.210 56 K C 1.956 178.577 176.600 0.034 0.000 1.049 56 K CA 1.656 57.950 56.287 0.012 0.000 0.929 56 K CB -0.205 32.288 32.500 -0.011 0.000 0.714 56 K HN 0.248 nan 8.250 nan 0.000 0.440 57 A N 1.396 124.247 122.820 0.052 0.000 1.908 57 A HA -0.179 4.141 4.320 0.000 0.000 0.218 57 A C 2.114 179.722 177.584 0.039 0.000 1.181 57 A CA 1.557 53.624 52.037 0.051 0.000 0.627 57 A CB -0.491 18.558 19.000 0.083 0.000 0.818 57 A HN 0.342 nan 8.150 nan 0.000 0.445 58 R N -0.854 119.693 120.500 0.078 0.000 2.096 58 R HA -0.122 4.219 4.340 0.000 0.000 0.235 58 R C 2.255 178.668 176.300 0.188 0.000 1.127 58 R CA 1.405 57.576 56.100 0.118 0.000 0.968 58 R CB -0.266 30.149 30.300 0.193 0.000 0.861 58 R HN 0.739 nan 8.270 nan 0.000 0.440 59 E N 0.696 120.964 120.200 0.114 0.000 2.058 59 E HA -0.201 4.149 4.350 0.000 0.000 0.194 59 E C 1.934 178.582 176.600 0.080 0.000 0.997 59 E CA 1.253 57.705 56.400 0.087 0.000 0.801 59 E CB -0.016 29.707 29.700 0.038 0.000 0.746 59 E HN 0.261 nan 8.360 nan 0.000 0.450 60 I N 0.656 121.253 120.570 0.045 0.000 2.179 60 I HA -0.271 3.899 4.170 0.000 0.000 0.242 60 I C 2.528 178.642 176.117 -0.005 0.000 1.088 60 I CA 0.990 62.304 61.300 0.022 0.000 1.357 60 I CB -0.313 37.694 38.000 0.012 0.000 1.051 60 I HN 0.144 nan 8.210 nan 0.000 0.409 61 A N 0.738 123.528 122.820 -0.050 0.000 1.892 61 A HA -0.243 4.077 4.320 0.000 0.000 0.218 61 A C 2.168 179.616 177.584 -0.226 0.000 1.188 61 A CA 1.723 53.663 52.037 -0.162 0.000 0.631 61 A CB -1.178 17.664 19.000 -0.263 0.000 0.822 61 A HN 0.364 nan 8.150 nan 0.000 0.447 62 F N -0.207 119.635 119.950 -0.179 0.000 2.171 62 F HA -0.136 4.391 4.527 -0.000 0.000 0.300 62 F C 2.455 178.167 175.800 -0.147 0.000 1.090 62 F CA 1.692 59.510 58.000 -0.305 0.000 1.293 62 F CB -0.191 38.505 39.000 -0.507 0.000 1.013 62 F HN 0.317 nan 8.300 nan 0.000 0.486 63 E N 0.099 120.364 120.200 0.109 0.000 2.038 63 E HA -0.292 4.058 4.350 0.000 0.000 0.195 63 E C 2.185 178.839 176.600 0.089 0.000 1.000 63 E CA 1.559 58.026 56.400 0.111 0.000 0.803 63 E CB -0.192 29.552 29.700 0.074 0.000 0.750 63 E HN 0.456 nan 8.360 nan 0.000 0.448 64 E N 0.429 120.650 120.200 0.034 0.000 2.038 64 E HA -0.242 4.108 4.350 0.000 0.000 0.195 64 E C 2.229 178.849 176.600 0.033 0.000 1.000 64 E CA 1.006 57.417 56.400 0.017 0.000 0.803 64 E CB -0.094 29.593 29.700 -0.022 0.000 0.750 64 E HN 0.125 nan 8.360 nan 0.000 0.448 65 L N 0.436 121.665 121.223 0.010 0.000 2.013 65 L HA -0.123 4.217 4.340 0.000 0.000 0.212 65 L C 2.309 179.307 176.870 0.214 0.000 1.073 65 L CA 2.444 57.319 54.840 0.058 0.000 0.753 65 L CB -0.815 41.218 42.059 -0.044 0.000 0.890 65 L HN 0.262 nan 8.230 nan 0.000 0.432 66 G N -2.186 106.817 108.800 0.339 0.000 2.422 66 G HA2 -0.289 3.671 3.960 0.000 0.000 0.218 66 G HA3 -0.289 3.671 3.960 0.000 0.000 0.218 66 G C 1.722 176.728 174.900 0.177 0.000 1.146 66 G CA 0.895 46.231 45.100 0.394 0.000 0.769 66 G HN 0.480 nan 8.290 nan 0.000 0.547 67 S N -0.200 115.578 115.700 0.130 0.000 2.387 67 S HA -0.081 4.389 4.470 0.000 0.000 0.226 67 S C 2.359 176.992 174.600 0.054 0.000 1.026 67 S CA 1.453 59.698 58.200 0.075 0.000 0.972 67 S CB -0.265 62.970 63.200 0.058 0.000 0.814 67 S HN 0.537 nan 8.310 nan 0.000 0.477 68 Q N 0.554 120.387 119.800 0.055 0.000 2.050 68 Q HA -0.059 4.281 4.340 0.000 0.000 0.202 68 Q C 2.584 178.607 176.000 0.039 0.000 0.980 68 Q CA 1.491 57.318 55.803 0.039 0.000 0.840 68 Q CB -0.465 28.293 28.738 0.033 0.000 0.898 68 Q HN 0.701 nan 8.270 nan 0.000 0.424 69 A N 1.467 124.320 122.820 0.055 0.000 1.883 69 A HA -0.232 4.088 4.320 0.000 0.000 0.217 69 A C 2.091 179.683 177.584 0.013 0.000 1.186 69 A CA 1.475 53.533 52.037 0.036 0.000 0.624 69 A CB -0.595 18.431 19.000 0.044 0.000 0.822 69 A HN 0.202 nan 8.150 nan 0.000 0.444 70 R N -0.621 119.890 120.500 0.017 0.000 2.096 70 R HA -0.183 4.157 4.340 0.000 0.000 0.240 70 R C 2.362 178.665 176.300 0.005 0.000 1.139 70 R CA 1.530 57.633 56.100 0.005 0.000 0.952 70 R CB -0.432 29.876 30.300 0.014 0.000 0.854 70 R HN 0.500 nan 8.270 nan 0.000 0.436 71 A N 0.693 123.521 122.820 0.012 0.000 1.972 71 A HA -0.100 4.220 4.320 0.000 0.000 0.219 71 A C 2.049 179.637 177.584 0.007 0.000 1.169 71 A CA 1.058 53.101 52.037 0.010 0.000 0.635 71 A CB -0.344 18.664 19.000 0.013 0.000 0.810 71 A HN 0.312 nan 8.150 nan 0.000 0.446 72 L N -1.423 119.804 121.223 0.007 0.000 2.552 72 L HA 0.178 4.518 4.340 0.000 0.000 0.227 72 L C 1.665 178.533 176.870 -0.002 0.000 1.146 72 L CA 0.527 55.370 54.840 0.005 0.000 0.858 72 L CB -0.392 41.673 42.059 0.010 0.000 0.969 72 L HN 0.558 nan 8.230 nan 0.000 0.451 73 G N 0.020 108.815 108.800 -0.007 0.000 2.141 73 G HA2 -0.231 3.729 3.960 0.000 0.000 0.242 73 G HA3 -0.231 3.729 3.960 0.000 0.000 0.242 73 G C 0.332 175.216 174.900 -0.027 0.000 0.982 73 G CA -0.019 45.072 45.100 -0.015 0.000 0.662 73 G HN 0.514 nan 8.290 nan 0.000 0.527 74 A N 0.030 122.832 122.820 -0.030 0.000 2.304 74 A HA 0.663 4.983 4.320 0.000 0.000 0.271 74 A C 0.887 178.431 177.584 -0.067 0.000 1.091 74 A CA 0.683 52.690 52.037 -0.050 0.000 0.812 74 A CB 0.489 19.463 19.000 -0.044 0.000 1.056 74 A HN 0.946 nan 8.150 nan 0.000 0.489 75 D N -1.450 118.896 120.400 -0.090 0.000 2.500 75 D HA 0.497 5.137 4.640 0.000 0.000 0.217 75 D C -0.074 176.130 176.300 -0.160 0.000 1.159 75 D CA 0.550 54.483 54.000 -0.111 0.000 0.828 75 D CB 0.575 41.319 40.800 -0.092 0.000 1.039 75 D HN 0.698 nan 8.370 nan 0.000 0.512 76 A N -0.076 122.652 122.820 -0.154 0.000 2.612 76 A HA 0.656 4.976 4.320 0.000 0.000 0.293 76 A C -1.754 175.763 177.584 -0.112 0.000 1.075 76 A CA -0.780 51.148 52.037 -0.181 0.000 0.680 76 A CB 1.818 20.735 19.000 -0.138 0.000 1.279 76 A HN 0.129 nan 8.150 nan 0.000 0.411 77 V N 1.467 121.341 119.914 -0.068 0.000 2.525 77 V HA 0.631 4.751 4.120 0.000 0.000 0.299 77 V C -0.015 176.149 176.094 0.117 0.000 1.034 77 V CA -0.409 61.938 62.300 0.078 0.000 0.863 77 V CB 1.161 33.127 31.823 0.238 0.000 0.999 77 V HN 1.382 nan 8.190 nan 0.000 0.423 78 V N 1.105 121.073 119.914 0.090 0.000 3.103 78 V HA 1.022 5.142 4.120 0.000 0.000 0.318 78 V C 0.885 177.043 176.094 0.107 0.000 1.114 78 V CA -0.210 62.146 62.300 0.093 0.000 1.020 78 V CB 1.378 33.237 31.823 0.061 0.000 1.085 78 V HN 1.685 nan 8.190 nan 0.000 0.446 79 G N 1.410 110.269 108.800 0.098 0.000 2.323 79 G HA2 -0.222 3.738 3.960 0.000 0.000 0.292 79 G HA3 -0.222 3.738 3.960 0.000 0.000 0.292 79 G C -0.155 174.794 174.900 0.083 0.000 1.040 79 G CA 0.615 45.766 45.100 0.086 0.000 0.942 79 G HN 0.953 nan 8.290 nan 0.000 0.506 80 I N 0.263 120.896 120.570 0.105 0.000 2.529 80 I HA 0.217 4.387 4.170 0.000 0.000 0.284 80 I C 0.197 176.351 176.117 0.063 0.000 1.082 80 I CA 0.013 61.373 61.300 0.099 0.000 1.406 80 I CB 0.768 38.877 38.000 0.181 0.000 1.405 80 I HN 0.061 nan 8.210 nan 0.000 0.548 81 D N 6.364 126.773 120.400 0.016 0.000 2.498 81 D HA 0.482 5.122 4.640 0.000 0.000 0.247 81 D C -1.024 175.236 176.300 -0.067 0.000 1.070 81 D CA -0.375 53.621 54.000 -0.006 0.000 0.842 81 D CB 2.803 43.595 40.800 -0.012 0.000 1.361 81 D HN 0.307 nan 8.370 nan 0.000 0.484 82 I N 1.862 122.396 120.570 -0.059 0.000 2.436 82 I HA 0.315 4.485 4.170 0.000 0.000 0.289 82 I C -1.317 174.719 176.117 -0.136 0.000 1.010 82 I CA -0.373 60.837 61.300 -0.151 0.000 1.098 82 I CB 1.594 39.529 38.000 -0.109 0.000 1.266 82 I HN 0.128 nan 8.210 nan 0.000 0.434 83 D N 4.920 125.194 120.400 -0.210 0.000 2.547 83 D HA 0.461 5.101 4.640 0.000 0.000 0.231 83 D C -1.772 174.391 176.300 -0.228 0.000 1.099 83 D CA -0.093 53.835 54.000 -0.120 0.000 0.901 83 D CB 1.574 42.356 40.800 -0.031 0.000 1.478 83 D HN 0.296 nan 8.370 nan 0.000 0.471 84 Y N 0.631 120.929 120.300 -0.004 0.000 2.352 84 Y HA 0.556 5.106 4.550 0.000 0.000 0.339 84 Y C -0.126 175.761 175.900 -0.022 0.000 0.992 84 Y CA -0.797 57.298 58.100 -0.008 0.000 1.100 84 Y CB 1.880 40.349 38.460 0.015 0.000 1.192 84 Y HN 0.117 nan 8.280 nan 0.000 0.458 85 E N 1.114 121.374 120.200 0.100 0.000 2.218 85 E HA 0.407 4.757 4.350 0.000 0.000 0.263 85 E C -1.113 175.482 176.600 -0.009 0.000 0.879 85 E CA -0.632 55.785 56.400 0.027 0.000 0.762 85 E CB 1.466 31.161 29.700 -0.008 0.000 1.166 85 E HN 0.488 nan 8.360 nan 0.000 0.415 86 T N 2.412 116.943 114.554 -0.039 0.000 2.794 86 T HA 0.461 4.811 4.350 0.000 0.000 0.296 86 T C -0.127 174.512 174.700 -0.102 0.000 0.949 86 T CA -0.536 61.499 62.100 -0.108 0.000 1.101 86 T CB 0.341 69.134 68.868 -0.126 0.000 0.905 86 T HN 0.318 nan 8.240 nan 0.000 0.516 87 V N 0.081 119.920 119.914 -0.124 0.000 3.102 87 V HA 1.069 5.189 4.120 0.000 0.000 0.312 87 V C 0.102 176.126 176.094 -0.116 0.000 1.135 87 V CA -0.260 61.981 62.300 -0.098 0.000 1.022 87 V CB 1.204 32.984 31.823 -0.072 0.000 1.056 87 V HN 1.354 nan 8.190 nan 0.000 0.436 88 G N 1.128 109.876 108.800 -0.087 0.000 2.619 88 G HA2 -0.121 3.839 3.960 0.000 0.000 0.686 88 G HA3 -0.121 3.839 3.960 0.000 0.000 0.686 88 G C -0.060 174.794 174.900 -0.078 0.000 1.256 88 G CA 0.280 45.332 45.100 -0.081 0.000 0.826 88 G HN 1.091 nan 8.290 nan 0.000 0.619 89 Q N -0.449 119.315 119.800 -0.060 0.000 2.297 89 Q HA -0.068 4.272 4.340 0.000 0.000 0.208 89 Q C 1.455 177.421 176.000 -0.056 0.000 0.981 89 Q CA 1.432 57.205 55.803 -0.049 0.000 0.876 89 Q CB -0.031 28.686 28.738 -0.035 0.000 0.921 89 Q HN 0.460 nan 8.270 nan 0.000 0.446 90 N N -1.424 117.229 118.700 -0.078 0.000 2.291 90 N HA 0.097 4.837 4.740 0.000 0.000 0.244 90 N C -0.001 175.423 175.510 -0.143 0.000 1.216 90 N CA 0.644 53.645 53.050 -0.083 0.000 0.879 90 N CB 1.508 39.960 38.487 -0.059 0.000 1.167 90 N HN 0.214 nan 8.380 nan 0.000 0.515 91 G N 0.918 109.615 108.800 -0.171 0.000 2.361 91 G HA2 -0.276 3.684 3.960 0.000 0.000 0.294 91 G HA3 -0.276 3.684 3.960 0.000 0.000 0.294 91 G C 0.055 174.649 174.900 -0.510 0.000 1.004 91 G CA 1.037 45.985 45.100 -0.252 0.000 0.870 91 G HN 0.334 nan 8.290 nan 0.000 0.510 97 S N 3.016 118.552 115.700 -0.272 0.000 2.500 97 S HA 0.930 5.400 4.470 0.000 0.000 0.301 97 S C -0.715 173.713 174.600 -0.287 0.000 1.092 97 S CA -0.933 57.129 58.200 -0.231 0.000 1.030 97 S CB 2.318 65.425 63.200 -0.155 0.000 1.031 97 S HN 0.631 nan 8.310 nan 0.000 0.483 98 V N 2.246 121.966 119.914 -0.323 0.000 2.715 98 V HA 0.909 5.029 4.120 0.000 0.000 0.310 98 V C -0.047 175.904 176.094 -0.239 0.000 1.054 98 V CA -0.550 61.519 62.300 -0.385 0.000 0.928 98 V CB 1.732 33.090 31.823 -0.775 0.000 1.007 98 V HN 1.163 nan 8.190 nan 0.000 0.437 99 S N 1.702 117.304 115.700 -0.163 0.000 2.579 99 S HA 1.007 5.477 4.470 0.000 0.000 0.272 99 S C -0.450 174.136 174.600 -0.024 0.000 1.141 99 S CA -0.051 58.100 58.200 -0.080 0.000 0.843 99 S CB 2.237 65.404 63.200 -0.056 0.000 1.122 99 S HN 1.642 nan 8.310 nan 0.000 0.468 100 G N 0.060 108.870 108.800 0.017 0.000 2.428 100 G HA2 0.550 4.510 3.960 0.000 0.000 0.304 100 G HA3 0.550 4.510 3.960 0.000 0.000 0.304 100 G C -1.669 173.272 174.900 0.070 0.000 1.303 100 G CA -0.551 44.586 45.100 0.061 0.000 0.825 100 G HN 0.865 nan 8.290 nan 0.000 0.484 101 T N 1.022 115.630 114.554 0.091 0.000 2.791 101 T HA 0.648 4.998 4.350 0.000 0.000 0.288 101 T C 0.392 175.137 174.700 0.075 0.000 0.999 101 T CA 0.392 62.551 62.100 0.099 0.000 0.952 101 T CB 1.172 70.131 68.868 0.152 0.000 0.938 101 T HN 1.219 nan 8.240 nan 0.000 0.444 102 A N 3.479 126.334 122.820 0.058 0.000 2.492 102 A HA 0.569 4.889 4.320 0.000 0.000 0.254 102 A C 0.441 178.010 177.584 -0.025 0.000 1.091 102 A CA -0.337 51.712 52.037 0.020 0.000 0.768 102 A CB -0.343 18.672 19.000 0.024 0.000 1.028 102 A HN 0.958 nan 8.150 nan 0.000 0.498 103 V N 0.338 120.200 119.914 -0.086 0.000 3.007 103 V HA 0.710 4.830 4.120 0.000 0.000 0.311 103 V C -0.505 175.495 176.094 -0.156 0.000 1.120 103 V CA -1.144 61.042 62.300 -0.190 0.000 0.980 103 V CB 1.721 33.346 31.823 -0.331 0.000 1.033 103 V HN 0.901 nan 8.190 nan 0.000 0.429 104 K N 1.970 122.270 120.400 -0.166 0.000 2.156 104 K HA 0.738 5.058 4.320 0.000 0.000 0.271 104 K C -0.124 176.394 176.600 -0.137 0.000 0.995 104 K CA 0.032 56.246 56.287 -0.121 0.000 0.890 104 K CB 1.516 33.965 32.500 -0.086 0.000 1.073 104 K HN 1.173 nan 8.250 nan 0.000 0.454 105 T N 0.728 115.218 114.554 -0.106 0.000 2.924 105 T HA 0.484 4.834 4.350 0.000 0.000 0.291 105 T C -0.652 174.010 174.700 -0.065 0.000 1.045 105 T CA -1.039 61.005 62.100 -0.093 0.000 1.015 105 T CB 1.589 70.405 68.868 -0.088 0.000 1.103 105 T HN 0.627 nan 8.240 nan 0.000 0.496 106 R N 0.897 121.366 120.500 -0.052 0.000 2.476 106 R HA 0.389 4.729 4.340 0.000 0.000 0.305 106 R C -0.342 175.939 176.300 -0.031 0.000 0.965 106 R CA -0.868 55.210 56.100 -0.037 0.000 0.867 106 R CB 1.187 31.470 30.300 -0.029 0.000 1.176 106 R HN 0.576 nan 8.270 nan 0.000 0.447 107 R N 2.911 123.394 120.500 -0.028 0.000 2.538 107 R HA -0.036 4.304 4.340 0.000 0.000 0.282 107 R C 0.090 176.380 176.300 -0.017 0.000 1.009 107 R CA 0.709 56.795 56.100 -0.023 0.000 1.063 107 R CB 0.281 30.568 30.300 -0.022 0.000 0.945 107 R HN 0.818 nan 8.270 nan 0.000 0.414 108 N N 2.417 121.108 118.700 -0.014 0.000 2.443 108 N HA -0.114 4.626 4.740 0.000 0.000 0.184 108 N C 0.248 175.753 175.510 -0.008 0.000 1.037 108 N CA 0.640 53.685 53.050 -0.009 0.000 0.896 108 N CB 0.125 38.608 38.487 -0.006 0.000 0.959 108 N HN 0.426 nan 8.380 nan 0.000 0.442 109 I N 0.000 120.564 120.570 -0.010 0.000 2.984 109 I HA 0.000 4.170 4.170 0.000 0.000 0.288 109 I CA 0.000 61.295 61.300 -0.009 0.000 1.566 109 I CB 0.000 37.995 38.000 -0.008 0.000 1.214 109 I HN 0.000 nan 8.210 nan 0.000 0.494