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 2hhh_1_J DATA FIRST_RESID 3 DATA SEQUENCE KIRIKLRGFD HKTLDASAQK IVEAARRSGA QVSGPIPLPT RVRRFTVIRG DATA SEQUENCE PFKHKDSREH FELRTHNRLV DIINPNRKTI EQLMTLDLPT GVEIEIKT 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.601 176.600 0.002 0.000 0.988 3 K CA 0.000 56.288 56.287 0.002 0.000 0.838 3 K CB 0.000 32.501 32.500 0.002 0.000 1.064 4 I N 1.839 122.410 120.570 0.002 0.000 2.452 4 I HA 0.147 4.317 4.170 0.000 0.000 0.287 4 I C 0.575 176.694 176.117 0.003 0.000 1.079 4 I CA -0.152 61.149 61.300 0.002 0.000 1.387 4 I CB 0.430 38.431 38.000 0.001 0.000 1.404 4 I HN 0.216 nan 8.210 nan 0.000 0.522 5 R N 7.781 128.283 120.500 0.003 0.000 2.207 5 R HA 0.543 4.883 4.340 0.000 0.000 0.334 5 R C -0.999 175.304 176.300 0.005 0.000 1.013 5 R CA -0.470 55.632 56.100 0.005 0.000 0.858 5 R CB 0.600 30.903 30.300 0.005 0.000 1.094 5 R HN 0.612 nan 8.270 nan 0.000 0.457 6 I N 4.221 124.794 120.570 0.006 0.000 2.377 6 I HA 0.327 4.497 4.170 0.000 0.000 0.293 6 I C -0.098 176.024 176.117 0.009 0.000 0.987 6 I CA -0.693 60.610 61.300 0.006 0.000 1.185 6 I CB 1.840 39.842 38.000 0.004 0.000 1.341 6 I HN 0.435 nan 8.210 nan 0.000 0.455 7 K N 6.635 127.041 120.400 0.009 0.000 2.376 7 K HA 0.637 4.957 4.320 0.000 0.000 0.257 7 K C -1.382 175.226 176.600 0.014 0.000 0.939 7 K CA -0.565 55.731 56.287 0.015 0.000 0.809 7 K CB 1.910 34.419 32.500 0.015 0.000 1.121 7 K HN 0.516 nan 8.250 nan 0.000 0.425 8 L N 5.579 126.815 121.223 0.022 0.000 2.345 8 L HA 0.470 4.810 4.340 0.000 0.000 0.274 8 L C -0.412 176.484 176.870 0.043 0.000 0.999 8 L CA -0.745 54.108 54.840 0.022 0.000 0.849 8 L CB 1.146 43.216 42.059 0.019 0.000 1.220 8 L HN 0.534 nan 8.230 nan 0.000 0.422 9 R N 2.265 122.787 120.500 0.037 0.000 2.589 9 R HA 0.939 5.279 4.340 0.000 0.000 0.293 9 R C -0.370 175.962 176.300 0.053 0.000 0.963 9 R CA -0.712 55.428 56.100 0.068 0.000 0.905 9 R CB 2.133 32.466 30.300 0.056 0.000 1.144 9 R HN 0.536 nan 8.270 nan 0.000 0.459 10 G N 0.885 109.772 108.800 0.146 0.000 2.608 10 G HA2 0.352 4.312 3.960 0.000 0.000 0.291 10 G HA3 0.352 4.312 3.960 0.000 0.000 0.291 10 G C -0.730 174.449 174.900 0.465 0.000 1.425 10 G CA -0.937 44.240 45.100 0.128 0.000 0.787 10 G HN 0.572 nan 8.290 nan 0.000 0.484 11 F N -0.739 119.305 119.950 0.156 0.000 2.746 11 F HA 0.235 4.762 4.527 0.000 0.000 0.297 11 F C 0.702 176.638 175.800 0.227 0.000 1.113 11 F CA -0.234 57.884 58.000 0.197 0.000 1.367 11 F CB 1.046 40.108 39.000 0.104 0.000 1.111 11 F HN 0.192 nan 8.300 nan 0.000 0.590 12 D N 0.356 120.939 120.400 0.305 0.000 2.408 12 D HA 0.033 4.673 4.640 0.000 0.000 0.243 12 D C 0.947 177.223 176.300 -0.040 0.000 1.075 12 D CA -0.216 53.865 54.000 0.135 0.000 0.832 12 D CB 0.943 41.777 40.800 0.056 0.000 1.162 12 D HN 0.247 nan 8.370 nan 0.000 0.515 13 H N 3.525 122.415 119.070 -0.300 0.000 2.495 13 H HA 0.060 4.616 4.556 0.000 0.000 0.287 13 H C 0.630 175.838 175.328 -0.201 0.000 1.033 13 H CA 0.592 56.343 56.048 -0.495 0.000 1.307 13 H CB 0.463 29.853 29.762 -0.620 0.000 1.401 13 H HN 0.313 nan 8.280 nan 0.000 0.555 14 K N 0.291 120.287 120.400 -0.674 0.000 2.021 14 K HA -0.070 4.250 4.320 0.000 0.000 0.205 14 K C 2.384 178.856 176.600 -0.213 0.000 1.047 14 K CA 1.239 57.248 56.287 -0.463 0.000 0.943 14 K CB -0.217 32.050 32.500 -0.389 0.000 0.725 14 K HN 0.138 nan 8.250 nan 0.000 0.439 15 T N 2.085 116.547 114.554 -0.153 0.000 2.649 15 T HA -0.197 4.153 4.350 0.000 0.000 0.268 15 T C 1.782 176.443 174.700 -0.065 0.000 1.036 15 T CA 1.414 63.466 62.100 -0.080 0.000 1.157 15 T CB -0.220 68.623 68.868 -0.041 0.000 0.861 15 T HN 0.076 nan 8.240 nan 0.000 0.445 16 L N 0.420 121.605 121.223 -0.064 0.000 1.938 16 L HA -0.071 4.269 4.340 0.000 0.000 0.212 16 L C 2.638 179.484 176.870 -0.040 0.000 1.085 16 L CA 1.730 56.550 54.840 -0.035 0.000 0.760 16 L CB -0.862 41.191 42.059 -0.009 0.000 0.888 16 L HN 0.233 nan 8.230 nan 0.000 0.433 17 D N 0.332 120.703 120.400 -0.049 0.000 2.242 17 D HA -0.310 4.330 4.640 0.000 0.000 0.190 17 D C 1.983 178.260 176.300 -0.038 0.000 1.012 17 D CA 2.002 55.980 54.000 -0.036 0.000 0.875 17 D CB -0.117 40.658 40.800 -0.041 0.000 0.922 17 D HN 0.435 nan 8.370 nan 0.000 0.448 18 A N 0.645 123.431 122.820 -0.056 0.000 1.841 18 A HA -0.223 4.097 4.320 0.000 0.000 0.216 18 A C 2.400 179.965 177.584 -0.032 0.000 1.199 18 A CA 2.748 54.758 52.037 -0.045 0.000 0.621 18 A CB -1.098 17.868 19.000 -0.056 0.000 0.835 18 A HN 0.271 nan 8.150 nan 0.000 0.445 19 S N -0.344 115.337 115.700 -0.032 0.000 2.365 19 S HA -0.152 4.318 4.470 0.000 0.000 0.221 19 S C 2.178 176.768 174.600 -0.017 0.000 1.037 19 S CA 2.142 60.328 58.200 -0.024 0.000 1.060 19 S CB -0.726 62.460 63.200 -0.024 0.000 0.974 19 S HN 1.116 nan 8.310 nan 0.000 0.427 20 A N 0.434 123.246 122.820 -0.014 0.000 2.148 20 A HA -0.210 4.110 4.320 0.000 0.000 0.222 20 A C 2.076 179.656 177.584 -0.006 0.000 1.161 20 A CA 2.009 54.042 52.037 -0.007 0.000 0.662 20 A CB -0.746 18.254 19.000 -0.001 0.000 0.799 20 A HN 0.800 nan 8.150 nan 0.000 0.466 21 Q N -0.608 119.185 119.800 -0.011 0.000 2.302 21 Q HA -0.036 4.303 4.340 0.000 0.000 0.202 21 Q C 1.763 177.758 176.000 -0.008 0.000 0.936 21 Q CA 0.956 56.754 55.803 -0.008 0.000 0.886 21 Q CB -0.003 28.728 28.738 -0.011 0.000 0.986 21 Q HN 0.700 nan 8.270 nan 0.000 0.487 22 K N 0.131 120.524 120.400 -0.011 0.000 2.057 22 K HA -0.129 4.191 4.320 0.000 0.000 0.207 22 K C 1.798 178.394 176.600 -0.007 0.000 1.049 22 K CA 1.125 57.406 56.287 -0.010 0.000 0.931 22 K CB -0.007 32.486 32.500 -0.012 0.000 0.714 22 K HN 0.152 nan 8.250 nan 0.000 0.440 23 I N 0.788 121.354 120.570 -0.007 0.000 2.361 23 I HA -0.227 3.943 4.170 0.000 0.000 0.251 23 I C 2.062 178.177 176.117 -0.003 0.000 1.133 23 I CA 1.023 62.321 61.300 -0.004 0.000 1.413 23 I CB -0.431 37.567 38.000 -0.004 0.000 1.073 23 I HN -0.094 nan 8.210 nan 0.000 0.424 24 V N 0.325 120.238 119.914 -0.003 0.000 2.222 24 V HA -0.293 3.827 4.120 0.000 0.000 0.240 24 V C 2.273 178.366 176.094 -0.002 0.000 1.040 24 V CA 1.900 64.199 62.300 -0.001 0.000 0.988 24 V CB -0.916 30.907 31.823 -0.001 0.000 0.633 24 V HN 0.382 nan 8.190 nan 0.000 0.452 25 E N 0.497 120.695 120.200 -0.003 0.000 2.054 25 E HA -0.372 3.978 4.350 0.000 0.000 0.225 25 E C 2.205 178.804 176.600 -0.003 0.000 1.048 25 E CA 1.801 58.199 56.400 -0.003 0.000 0.899 25 E CB -0.691 29.007 29.700 -0.004 0.000 0.801 25 E HN 0.550 nan 8.360 nan 0.000 0.495 26 A N 1.518 124.336 122.820 -0.003 0.000 1.891 26 A HA -0.335 3.985 4.320 0.000 0.000 0.221 26 A C 2.487 180.069 177.584 -0.002 0.000 1.394 26 A CA 3.065 55.100 52.037 -0.003 0.000 0.730 26 A CB -1.509 17.488 19.000 -0.004 0.000 0.845 26 A HN 0.442 nan 8.150 nan 0.000 0.471 27 A N -1.157 121.662 122.820 -0.002 0.000 2.093 27 A HA -0.204 4.116 4.320 0.000 0.000 0.222 27 A C 1.999 179.582 177.584 -0.001 0.000 1.162 27 A CA 1.756 53.792 52.037 -0.001 0.000 0.655 27 A CB -0.517 18.482 19.000 -0.001 0.000 0.805 27 A HN 0.542 nan 8.150 nan 0.000 0.461 28 R N -0.725 119.774 120.500 -0.001 0.000 2.541 28 R HA 0.169 4.509 4.340 0.000 0.000 0.245 28 R C 0.086 176.386 176.300 -0.001 0.000 1.154 28 R CA 0.190 56.290 56.100 -0.000 0.000 1.179 28 R CB -0.074 30.226 30.300 -0.000 0.000 1.189 28 R HN 0.475 nan 8.270 nan 0.000 0.526 29 R N -1.620 118.880 120.500 -0.001 0.000 2.508 29 R HA 0.065 4.405 4.340 0.000 0.000 0.420 29 R C 0.242 176.541 176.300 -0.001 0.000 0.866 29 R CA 0.223 56.322 56.100 -0.001 0.000 1.103 29 R CB 1.044 31.343 30.300 -0.001 0.000 1.657 29 R HN 0.167 nan 8.270 nan 0.000 0.562 30 S N -2.825 112.874 115.700 -0.001 0.000 2.227 30 S HA 0.173 4.643 4.470 0.000 0.000 0.267 30 S C 0.681 175.281 174.600 -0.001 0.000 0.987 30 S CA 0.074 58.274 58.200 -0.001 0.000 1.448 30 S CB 0.858 64.058 63.200 -0.001 0.000 1.118 30 S HN 0.239 nan 8.310 nan 0.000 0.555 31 G N 1.476 110.276 108.800 -0.000 0.000 3.212 31 G HA2 0.787 4.747 3.960 0.000 0.000 0.188 31 G HA3 0.787 4.747 3.960 0.000 0.000 0.188 31 G C 0.557 175.457 174.900 0.000 0.000 1.254 31 G CA -0.124 44.976 45.100 0.000 0.000 0.957 31 G HN 0.603 nan 8.290 nan 0.000 0.596 32 A N -0.974 121.847 122.820 0.001 0.000 3.155 32 A HA 0.277 4.597 4.320 0.000 0.000 0.161 32 A C 1.398 178.983 177.584 0.001 0.000 1.282 32 A CA 1.577 53.614 52.037 0.001 0.000 1.112 32 A CB -0.504 18.497 19.000 0.001 0.000 1.427 32 A HN 0.569 nan 8.150 nan 0.000 0.696 33 Q N -1.278 118.522 119.800 0.002 0.000 2.139 33 Q HA 0.428 4.768 4.340 0.000 0.000 0.219 33 Q C -1.058 174.944 176.000 0.002 0.000 0.805 33 Q CA -0.012 55.792 55.803 0.002 0.000 1.024 33 Q CB 0.198 28.937 28.738 0.002 0.000 1.163 33 Q HN 0.632 nan 8.270 nan 0.000 0.485 34 V N 1.154 121.069 119.914 0.002 0.000 3.688 34 V HA -0.276 3.845 4.120 0.000 0.000 0.524 34 V C 0.730 176.827 176.094 0.004 0.000 0.682 34 V CA 1.209 63.511 62.300 0.003 0.000 2.081 34 V CB -0.625 31.200 31.823 0.003 0.000 2.490 34 V HN 0.490 nan 8.190 nan 0.000 0.515 35 S N 3.220 118.923 115.700 0.005 0.000 2.805 35 S HA 0.347 4.817 4.470 0.000 0.000 0.230 35 S C 1.083 175.687 174.600 0.007 0.000 0.968 35 S CA 0.863 59.066 58.200 0.006 0.000 0.976 35 S CB -0.531 62.673 63.200 0.006 0.000 0.787 35 S HN 2.303 nan 8.310 nan 0.000 0.533 36 G N 3.016 111.819 108.800 0.006 0.000 2.801 36 G HA2 -0.184 3.776 3.960 0.000 0.000 0.686 36 G HA3 -0.184 3.776 3.960 0.000 0.000 0.686 36 G C -2.944 171.961 174.900 0.009 0.000 1.507 36 G CA -1.038 44.066 45.100 0.007 0.000 0.980 36 G HN 0.206 nan 8.290 nan 0.000 0.589 37 P HA 0.324 nan 4.420 nan 0.000 0.275 37 P C 0.453 177.763 177.300 0.017 0.000 1.276 37 P CA -0.015 63.093 63.100 0.013 0.000 0.782 37 P CB 0.058 31.765 31.700 0.011 0.000 0.851 38 I N 4.320 124.901 120.570 0.019 0.000 2.325 38 I HA 0.330 4.500 4.170 0.000 0.000 0.291 38 I C -1.390 174.744 176.117 0.030 0.000 1.019 38 I CA -2.966 58.347 61.300 0.022 0.000 1.302 38 I CB 1.168 39.179 38.000 0.019 0.000 1.401 38 I HN 0.105 nan 8.210 nan 0.000 0.485 39 P HA -0.042 nan 4.420 nan 0.000 0.207 39 P C 0.062 177.394 177.300 0.052 0.000 0.993 39 P CA 0.545 63.675 63.100 0.050 0.000 0.885 39 P CB 0.568 32.298 31.700 0.051 0.000 0.600 40 L N -4.223 117.029 121.223 0.048 0.000 5.046 40 L HA -0.016 4.324 4.340 0.000 0.000 0.264 40 L C -2.540 174.357 176.870 0.045 0.000 1.092 40 L CA -1.273 53.592 54.840 0.041 0.000 0.809 40 L CB -1.081 41.003 42.059 0.041 0.000 1.208 40 L HN 0.232 nan 8.230 nan 0.000 0.103 41 P HA 0.110 nan 4.420 nan 0.000 0.269 41 P C -0.624 176.685 177.300 0.015 0.000 1.211 41 P CA 0.110 63.221 63.100 0.018 0.000 0.781 41 P CB 0.425 32.129 31.700 0.006 0.000 0.877 42 T N 2.170 116.717 114.554 -0.011 0.000 2.829 42 T HA 0.378 4.728 4.350 0.000 0.000 0.280 42 T C 0.205 174.860 174.700 -0.076 0.000 0.999 42 T CA -0.652 61.412 62.100 -0.059 0.000 0.983 42 T CB 1.066 69.839 68.868 -0.158 0.000 0.968 42 T HN 0.262 nan 8.240 nan 0.000 0.446 43 R N 1.686 122.145 120.500 -0.068 0.000 2.312 43 R HA 0.673 5.013 4.340 0.000 0.000 0.311 43 R C -0.838 175.406 176.300 -0.092 0.000 1.004 43 R CA -0.662 55.401 56.100 -0.063 0.000 0.902 43 R CB 1.304 31.584 30.300 -0.033 0.000 1.073 43 R HN 0.352 nan 8.270 nan 0.000 0.457 44 V N 3.617 123.473 119.914 -0.096 0.000 2.715 44 V HA 0.464 4.584 4.120 0.000 0.000 0.310 44 V C -0.114 175.910 176.094 -0.116 0.000 1.054 44 V CA -1.086 61.150 62.300 -0.106 0.000 0.928 44 V CB 1.976 33.739 31.823 -0.101 0.000 1.007 44 V HN 0.653 nan 8.190 nan 0.000 0.437 45 R N 3.499 123.927 120.500 -0.120 0.000 2.272 45 R HA 0.480 4.820 4.340 0.000 0.000 0.323 45 R C -0.543 175.545 176.300 -0.354 0.000 1.002 45 R CA -0.686 55.259 56.100 -0.258 0.000 0.900 45 R CB 0.888 31.052 30.300 -0.227 0.000 1.151 45 R HN 0.525 nan 8.270 nan 0.000 0.507 46 R N 2.181 122.480 120.500 -0.334 0.000 2.490 46 R HA 0.325 4.665 4.340 0.000 0.000 0.280 46 R C -0.248 175.828 176.300 -0.373 0.000 1.077 46 R CA -0.149 55.823 56.100 -0.214 0.000 1.065 46 R CB 0.323 30.506 30.300 -0.195 0.000 1.003 46 R HN 0.308 nan 8.270 nan 0.000 0.470 47 F N 0.240 120.242 119.950 0.087 0.000 2.513 47 F HA 0.225 4.752 4.527 0.000 0.000 0.358 47 F C 0.282 176.193 175.800 0.185 0.000 1.118 47 F CA -0.541 57.543 58.000 0.141 0.000 1.037 47 F CB 1.703 40.827 39.000 0.207 0.000 1.276 47 F HN 0.176 nan 8.300 nan 0.000 0.446 48 T N 3.717 118.436 114.554 0.275 0.000 2.733 48 T HA 0.614 4.964 4.350 0.000 0.000 0.294 48 T C -0.177 174.608 174.700 0.141 0.000 0.956 48 T CA -0.377 61.885 62.100 0.270 0.000 0.987 48 T CB 0.938 69.968 68.868 0.270 0.000 0.920 48 T HN 0.213 nan 8.240 nan 0.000 0.470 49 V N 4.349 124.294 119.914 0.051 0.000 2.914 49 V HA 0.498 4.618 4.120 0.000 0.000 0.314 49 V C 0.126 176.202 176.094 -0.030 0.000 1.084 49 V CA -1.136 61.190 62.300 0.043 0.000 0.963 49 V CB 2.262 34.153 31.823 0.115 0.000 1.025 49 V HN 0.786 nan 8.190 nan 0.000 0.432 50 I N 2.563 123.135 120.570 0.004 0.000 2.634 50 I HA 0.245 4.415 4.170 0.000 0.000 0.284 50 I C 1.504 177.627 176.117 0.009 0.000 1.124 50 I CA 0.017 61.318 61.300 0.001 0.000 1.417 50 I CB 0.766 38.781 38.000 0.025 0.000 1.396 50 I HN 0.672 nan 8.210 nan 0.000 0.571 51 R N 3.411 123.909 120.500 -0.004 0.000 2.061 51 R HA 0.019 4.359 4.340 0.000 0.000 0.230 51 R C 0.972 177.302 176.300 0.050 0.000 1.140 51 R CA 1.059 57.160 56.100 0.003 0.000 0.940 51 R CB -0.204 30.078 30.300 -0.029 0.000 0.839 51 R HN 0.828 nan 8.270 nan 0.000 0.429 52 G N 0.708 109.560 108.800 0.087 0.000 2.509 52 G HA2 0.435 4.395 3.960 0.000 0.000 0.328 52 G HA3 0.435 4.395 3.960 0.000 0.000 0.328 52 G C -2.429 172.563 174.900 0.153 0.000 1.194 52 G CA -1.251 43.926 45.100 0.128 0.000 0.967 52 G HN -0.011 nan 8.290 nan 0.000 0.488 53 P HA 0.279 nan 4.420 nan 0.000 0.279 53 P C -0.133 177.288 177.300 0.202 0.000 1.282 53 P CA -0.449 62.733 63.100 0.136 0.000 0.788 53 P CB 0.592 32.370 31.700 0.130 0.000 1.139 54 F N 0.248 120.187 119.950 -0.017 0.000 1.999 54 F HA -0.325 4.202 4.527 0.000 0.000 0.252 54 F C 1.436 177.092 175.800 -0.240 0.000 1.041 54 F CA 1.571 59.518 58.000 -0.088 0.000 0.899 54 F CB -0.607 38.347 39.000 -0.076 0.000 1.304 54 F HN 0.771 nan 8.300 nan 0.000 0.747 55 K N 3.325 123.500 120.400 -0.376 0.000 2.147 55 K HA -0.330 3.990 4.320 0.000 0.000 0.260 55 K C -0.002 176.472 176.600 -0.210 0.000 1.616 55 K CA 1.045 57.134 56.287 -0.330 0.000 0.716 55 K CB -0.697 31.622 32.500 -0.301 0.000 0.803 55 K HN 1.264 nan 8.250 nan 0.000 0.884 56 H N -0.732 118.363 119.070 0.041 0.000 2.944 56 H HA -0.097 4.459 4.556 0.000 0.000 0.313 56 H C 1.241 176.567 175.328 -0.004 0.000 1.293 56 H CA 1.457 57.521 56.048 0.025 0.000 1.173 56 H CB -2.029 27.754 29.762 0.035 0.000 1.420 56 H HN 0.730 nan 8.280 nan 0.000 0.432 57 K N -0.073 120.365 120.400 0.062 0.000 2.259 57 K HA -0.219 4.101 4.320 0.000 0.000 0.206 57 K C 0.506 177.118 176.600 0.019 0.000 1.044 57 K CA 2.340 58.640 56.287 0.020 0.000 0.931 57 K CB 0.059 32.559 32.500 0.001 0.000 0.726 57 K HN 0.176 nan 8.250 nan 0.000 0.467 58 D N 0.444 120.863 120.400 0.032 0.000 2.358 58 D HA 0.100 4.740 4.640 0.000 0.000 0.224 58 D C 0.750 177.040 176.300 -0.016 0.000 1.123 58 D CA 0.083 54.084 54.000 0.001 0.000 0.833 58 D CB 0.619 41.420 40.800 0.002 0.000 0.946 58 D HN 0.250 nan 8.370 nan 0.000 0.505 59 S N 0.892 116.596 115.700 0.006 0.000 2.406 59 S HA -0.089 4.381 4.470 0.000 0.000 0.211 59 S C 0.581 175.135 174.600 -0.077 0.000 1.045 59 S CA 0.359 58.545 58.200 -0.022 0.000 1.058 59 S CB -0.002 63.212 63.200 0.024 0.000 1.044 59 S HN 0.165 nan 8.310 nan 0.000 0.413 60 R N 1.005 121.452 120.500 -0.088 0.000 1.466 60 R HA -0.107 4.233 4.340 0.000 0.000 0.485 60 R C -0.543 175.608 176.300 -0.248 0.000 1.341 60 R CA 0.994 56.992 56.100 -0.170 0.000 1.448 60 R CB -0.585 29.584 30.300 -0.218 0.000 3.640 60 R HN 0.709 nan 8.270 nan 0.000 0.528 61 E N 0.828 120.816 120.200 -0.354 0.000 2.388 61 E HA 0.230 4.580 4.350 0.000 0.000 0.289 61 E C -1.399 174.866 176.600 -0.559 0.000 0.944 61 E CA -0.590 55.534 56.400 -0.460 0.000 0.792 61 E CB 1.005 30.416 29.700 -0.481 0.000 1.239 61 E HN 0.643 nan 8.360 nan 0.000 0.412 62 H N 3.250 122.080 119.070 -0.401 0.000 2.473 62 H HA 0.465 5.021 4.556 0.000 0.000 0.327 62 H C -0.770 174.379 175.328 -0.298 0.000 1.105 62 H CA -0.320 55.563 56.048 -0.275 0.000 1.280 62 H CB 1.026 30.726 29.762 -0.103 0.000 1.450 62 H HN 0.245 nan 8.280 nan 0.000 0.492 63 F N 0.932 121.032 119.950 0.250 0.000 2.603 63 F HA 0.316 4.843 4.527 0.000 0.000 0.317 63 F C -0.500 175.440 175.800 0.234 0.000 1.066 63 F CA -0.931 57.175 58.000 0.176 0.000 0.941 63 F CB 2.435 41.506 39.000 0.118 0.000 1.291 63 F HN 0.597 nan 8.300 nan 0.000 0.472 64 E N 1.648 122.077 120.200 0.382 0.000 2.372 64 E HA 0.540 4.890 4.350 0.000 0.000 0.279 64 E C -2.149 174.535 176.600 0.140 0.000 0.946 64 E CA -1.032 55.523 56.400 0.258 0.000 0.769 64 E CB 3.023 32.782 29.700 0.097 0.000 1.230 64 E HN 0.632 nan 8.360 nan 0.000 0.442 65 L N 2.677 123.961 121.223 0.103 0.000 2.377 65 L HA 0.527 4.867 4.340 0.000 0.000 0.270 65 L C -0.905 175.835 176.870 -0.217 0.000 0.991 65 L CA -0.688 54.078 54.840 -0.124 0.000 0.851 65 L CB 0.899 42.896 42.059 -0.103 0.000 1.218 65 L HN 0.586 nan 8.230 nan 0.000 0.420 66 R N 2.824 123.166 120.500 -0.264 0.000 2.349 66 R HA 0.384 4.724 4.340 0.000 0.000 0.299 66 R C -0.551 175.586 176.300 -0.272 0.000 1.027 66 R CA -0.586 55.348 56.100 -0.277 0.000 0.958 66 R CB 1.167 31.272 30.300 -0.326 0.000 1.047 66 R HN 0.415 nan 8.270 nan 0.000 0.468 67 T N 3.865 118.321 114.554 -0.164 0.000 3.254 67 T HA 0.167 4.517 4.350 0.000 0.000 0.385 67 T C 0.084 174.796 174.700 0.020 0.000 1.528 67 T CA -0.523 61.625 62.100 0.080 0.000 1.212 67 T CB -0.237 68.714 68.868 0.137 0.000 1.145 67 T HN 0.386 nan 8.240 nan 0.000 0.631 68 H N 2.466 121.633 119.070 0.161 0.000 2.765 68 H HA 0.231 4.787 4.556 0.000 0.000 0.385 68 H C 0.411 175.794 175.328 0.093 0.000 1.562 68 H CA 0.246 56.362 56.048 0.113 0.000 1.473 68 H CB 0.551 30.391 29.762 0.130 0.000 1.536 68 H HN 0.392 nan 8.280 nan 0.000 0.610 69 N N 0.254 119.084 118.700 0.216 0.000 2.504 69 N HA 0.230 4.970 4.740 0.000 0.000 0.268 69 N C -0.932 174.636 175.510 0.097 0.000 1.184 69 N CA -0.640 52.484 53.050 0.125 0.000 0.875 69 N CB 2.602 41.139 38.487 0.084 0.000 1.630 69 N HN 0.393 nan 8.380 nan 0.000 0.486 70 R N 1.120 121.660 120.500 0.067 0.000 2.707 70 R HA 0.466 4.806 4.340 0.000 0.000 0.272 70 R C -0.033 176.287 176.300 0.033 0.000 1.011 70 R CA -0.666 55.462 56.100 0.047 0.000 0.893 70 R CB 1.678 32.001 30.300 0.040 0.000 1.233 70 R HN 0.407 nan 8.270 nan 0.000 0.464 71 L N 0.682 121.921 121.223 0.026 0.000 3.087 71 L HA 0.257 4.597 4.340 0.000 0.000 0.169 71 L C 1.190 178.069 176.870 0.014 0.000 1.276 71 L CA 0.961 55.813 54.840 0.019 0.000 0.865 71 L CB -0.442 41.628 42.059 0.019 0.000 1.368 71 L HN 0.517 nan 8.230 nan 0.000 0.548 72 V N -0.882 119.040 119.914 0.013 0.000 0.553 72 V HA -0.306 3.814 4.120 0.000 0.000 0.092 72 V C -0.158 175.940 176.094 0.008 0.000 2.050 72 V CA 1.290 63.596 62.300 0.009 0.000 3.489 72 V CB -1.152 30.676 31.823 0.007 0.000 0.781 72 V HN 0.660 nan 8.190 nan 0.000 0.813 73 D N -0.271 120.133 120.400 0.007 0.000 9.066 73 D HA -0.122 4.518 4.640 0.000 0.000 0.283 73 D C -0.864 175.439 176.300 0.004 0.000 2.521 73 D CA 1.432 55.435 54.000 0.006 0.000 2.314 73 D CB -0.274 40.530 40.800 0.006 0.000 0.974 73 D HN 0.740 nan 8.370 nan 0.000 0.694 74 I N 4.230 124.802 120.570 0.003 0.000 2.466 74 I HA 0.348 4.518 4.170 0.000 0.000 0.279 74 I C 0.540 176.659 176.117 0.002 0.000 1.033 74 I CA -0.728 60.574 61.300 0.002 0.000 1.123 74 I CB 0.841 38.842 38.000 0.002 0.000 1.237 74 I HN 0.260 nan 8.210 nan 0.000 0.460 75 I N 5.261 125.832 120.570 0.002 0.000 2.970 75 I HA 0.265 4.435 4.170 0.000 0.000 0.310 75 I C 0.391 176.509 176.117 0.001 0.000 1.010 75 I CA -0.561 60.740 61.300 0.002 0.000 1.228 75 I CB 0.581 38.582 38.000 0.002 0.000 1.433 75 I HN 0.623 nan 8.210 nan 0.000 0.573 76 N N 1.700 120.401 118.700 0.001 0.000 2.699 76 N HA -0.101 4.639 4.740 0.000 0.000 0.257 76 N C -2.405 173.105 175.510 0.001 0.000 1.077 76 N CA 0.118 53.169 53.050 0.001 0.000 0.702 76 N CB -1.246 37.242 38.487 0.001 0.000 0.886 76 N HN 0.358 nan 8.380 nan 0.000 0.549 77 P HA 0.148 nan 4.420 nan 0.000 0.279 77 P C -0.644 176.656 177.300 -0.000 0.000 1.318 77 P CA 0.107 63.207 63.100 0.000 0.000 0.819 77 P CB 0.392 32.092 31.700 0.000 0.000 0.927 78 N N 4.943 123.643 118.700 -0.000 0.000 2.626 78 N HA 0.113 4.853 4.740 0.000 0.000 0.242 78 N C 1.259 176.769 175.510 -0.001 0.000 1.005 78 N CA -0.595 52.454 53.050 -0.000 0.000 0.905 78 N CB 1.036 39.523 38.487 -0.000 0.000 1.128 78 N HN 0.207 nan 8.380 nan 0.000 0.512 79 R N 1.353 121.853 120.500 -0.001 0.000 2.501 79 R HA -0.330 4.010 4.340 0.000 0.000 0.153 79 R C 1.686 177.985 176.300 -0.001 0.000 0.713 79 R CA 2.141 58.240 56.100 -0.001 0.000 0.216 79 R CB -1.012 29.287 30.300 -0.001 0.000 0.600 79 R HN 0.451 nan 8.270 nan 0.000 0.230 80 K N 0.531 120.930 120.400 -0.001 0.000 2.242 80 K HA -0.123 4.197 4.320 0.000 0.000 0.206 80 K C 1.815 178.414 176.600 -0.002 0.000 1.045 80 K CA 2.403 58.689 56.287 -0.002 0.000 0.930 80 K CB -0.588 31.911 32.500 -0.001 0.000 0.726 80 K HN 0.470 nan 8.250 nan 0.000 0.462 81 T N 1.113 115.666 114.554 -0.001 0.000 2.545 81 T HA -0.125 4.225 4.350 0.000 0.000 0.261 81 T C 1.473 176.172 174.700 -0.002 0.000 1.097 81 T CA 1.869 63.968 62.100 -0.001 0.000 1.189 81 T CB -0.335 68.532 68.868 -0.001 0.000 0.863 81 T HN 0.267 nan 8.240 nan 0.000 0.405 82 I N 1.375 121.944 120.570 -0.002 0.000 3.421 82 I HA -0.012 4.158 4.170 0.000 0.000 0.321 82 I C 1.852 177.967 176.117 -0.003 0.000 1.159 82 I CA 0.681 61.980 61.300 -0.002 0.000 1.207 82 I CB -0.483 37.516 38.000 -0.002 0.000 0.988 82 I HN 0.261 nan 8.210 nan 0.000 0.569 83 E N 0.546 120.745 120.200 -0.003 0.000 2.378 83 E HA -0.001 4.349 4.350 0.000 0.000 0.200 83 E C 1.914 178.512 176.600 -0.003 0.000 0.882 83 E CA 0.254 56.652 56.400 -0.003 0.000 1.061 83 E CB 0.179 29.877 29.700 -0.002 0.000 1.049 83 E HN 0.342 nan 8.360 nan 0.000 0.494 84 Q N 0.157 119.955 119.800 -0.003 0.000 2.291 84 Q HA -0.043 4.297 4.340 0.000 0.000 0.205 84 Q C 1.613 177.610 176.000 -0.004 0.000 0.970 84 Q CA 0.902 56.703 55.803 -0.004 0.000 0.876 84 Q CB 0.273 29.009 28.738 -0.003 0.000 0.935 84 Q HN 0.294 nan 8.270 nan 0.000 0.455 85 L N -1.587 119.634 121.223 -0.004 0.000 2.639 85 L HA 0.095 4.435 4.340 0.000 0.000 0.183 85 L C 1.816 178.683 176.870 -0.005 0.000 1.308 85 L CA -0.232 54.605 54.840 -0.005 0.000 0.875 85 L CB -0.745 41.312 42.059 -0.004 0.000 1.189 85 L HN 0.110 nan 8.230 nan 0.000 0.523 86 M N 0.521 120.118 119.600 -0.004 0.000 3.258 86 M HA -0.337 4.143 4.480 0.000 0.000 0.286 86 M C 0.556 176.853 176.300 -0.006 0.000 0.540 86 M CA 2.462 57.759 55.300 -0.005 0.000 0.826 86 M CB -1.481 31.116 32.600 -0.004 0.000 1.717 86 M HN 0.363 nan 8.290 nan 0.000 0.531 87 T N 1.025 115.575 114.554 -0.006 0.000 3.401 87 T HA 0.613 4.963 4.350 0.000 0.000 0.341 87 T C -0.399 174.297 174.700 -0.007 0.000 1.674 87 T CA -0.302 61.794 62.100 -0.007 0.000 1.600 87 T CB -0.090 68.774 68.868 -0.006 0.000 0.974 87 T HN 0.383 nan 8.240 nan 0.000 0.672 88 L N 2.925 124.144 121.223 -0.008 0.000 2.685 88 L HA 0.296 4.636 4.340 0.000 0.000 0.297 88 L C -0.235 176.629 176.870 -0.009 0.000 1.367 88 L CA -0.559 54.276 54.840 -0.008 0.000 0.703 88 L CB 0.395 42.450 42.059 -0.007 0.000 1.039 88 L HN 0.503 nan 8.230 nan 0.000 0.529 89 D N -0.629 119.765 120.400 -0.011 0.000 2.592 89 D HA 0.609 5.249 4.640 0.000 0.000 0.259 89 D C 0.398 176.690 176.300 -0.014 0.000 1.144 89 D CA -0.497 53.496 54.000 -0.013 0.000 1.080 89 D CB 2.647 43.439 40.800 -0.014 0.000 1.225 89 D HN 0.051 nan 8.370 nan 0.000 0.619 90 L N -1.996 119.217 121.223 -0.017 0.000 2.186 90 L HA 0.153 4.493 4.340 0.000 0.000 0.182 90 L C -1.743 175.115 176.870 -0.021 0.000 1.190 90 L CA -0.599 54.230 54.840 -0.017 0.000 1.051 90 L CB -0.825 41.224 42.059 -0.017 0.000 2.162 90 L HN 0.320 nan 8.230 nan 0.000 0.494 91 P HA -0.085 nan 4.420 nan 0.000 0.263 91 P C -0.151 177.132 177.300 -0.030 0.000 1.162 91 P CA 0.933 64.016 63.100 -0.027 0.000 0.758 91 P CB 0.801 32.483 31.700 -0.030 0.000 0.773 92 T N 1.031 115.567 114.554 -0.030 0.000 3.044 92 T HA 0.203 4.553 4.350 0.000 0.000 0.260 92 T C 1.439 176.112 174.700 -0.045 0.000 1.019 92 T CA 0.634 62.714 62.100 -0.033 0.000 0.921 92 T CB 0.317 69.170 68.868 -0.025 0.000 1.053 92 T HN 0.611 nan 8.240 nan 0.000 0.533 93 G N 0.760 109.531 108.800 -0.047 0.000 3.324 93 G HA2 0.450 4.410 3.960 0.000 0.000 0.251 93 G HA3 0.450 4.410 3.960 0.000 0.000 0.251 93 G C 0.199 175.041 174.900 -0.097 0.000 1.072 93 G CA -0.063 44.997 45.100 -0.066 0.000 0.787 93 G HN 0.309 nan 8.290 nan 0.000 0.537 94 V N -0.051 119.818 119.914 -0.075 0.000 2.975 94 V HA 0.654 4.774 4.120 0.000 0.000 0.318 94 V C -0.446 175.602 176.094 -0.076 0.000 1.077 94 V CA -0.864 61.394 62.300 -0.069 0.000 1.000 94 V CB 2.147 33.946 31.823 -0.040 0.000 1.066 94 V HN 0.206 nan 8.190 nan 0.000 0.452 95 E N 1.580 121.742 120.200 -0.064 0.000 2.321 95 E HA 0.536 4.886 4.350 0.000 0.000 0.278 95 E C -2.043 174.538 176.600 -0.031 0.000 0.902 95 E CA -0.456 55.911 56.400 -0.055 0.000 0.758 95 E CB 2.386 32.039 29.700 -0.077 0.000 1.213 95 E HN 0.607 nan 8.360 nan 0.000 0.426 96 I N 1.891 122.447 120.570 -0.023 0.000 2.740 96 I HA 0.448 4.618 4.170 0.000 0.000 0.303 96 I C -0.289 175.822 176.117 -0.010 0.000 1.044 96 I CA -0.890 60.403 61.300 -0.013 0.000 1.064 96 I CB 2.101 40.094 38.000 -0.011 0.000 1.249 96 I HN 0.288 nan 8.210 nan 0.000 0.433 97 E N 5.215 125.413 120.200 -0.004 0.000 2.263 97 E HA 0.550 4.900 4.350 0.000 0.000 0.268 97 E C -1.289 175.311 176.600 0.000 0.000 0.884 97 E CA -0.462 55.936 56.400 -0.002 0.000 0.766 97 E CB 3.045 32.746 29.700 0.001 0.000 1.196 97 E HN 0.441 nan 8.360 nan 0.000 0.416 98 I N 1.745 122.314 120.570 -0.001 0.000 2.562 98 I HA 0.457 4.628 4.170 0.000 0.000 0.301 98 I C -0.085 176.033 176.117 0.001 0.000 1.003 98 I CA -0.690 60.610 61.300 0.000 0.000 1.127 98 I CB 1.408 39.407 38.000 -0.001 0.000 1.304 98 I HN 0.150 nan 8.210 nan 0.000 0.446 99 K N 3.726 124.127 120.400 0.002 0.000 2.739 99 K HA 0.265 4.585 4.320 0.000 0.000 0.288 99 K C -0.991 175.611 176.600 0.002 0.000 1.142 99 K CA -0.379 55.910 56.287 0.002 0.000 1.060 99 K CB 1.779 34.281 32.500 0.003 0.000 1.338 99 K HN 0.583 nan 8.250 nan 0.000 0.514 100 T N 0.000 114.555 114.554 0.002 0.000 3.816 100 T HA 0.000 4.350 4.350 0.000 0.000 0.228 100 T CA 0.000 62.101 62.100 0.002 0.000 1.349 100 T CB 0.000 68.869 68.868 0.001 0.000 0.612 100 T HN 0.000 nan 8.240 nan 0.000 0.658