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 1tqe_1_S DATA FIRST_RESID 2 DATA SEQUENCE GRKKIQISRI LDQRNRQVTF TKRKFGLMKK AYELSVLCDC EIALIIFNSA DATA SEQUENCE NRLFQYASTD MDRVLLKYTE YSEPHESRTN TDILETLKRR 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.959 3.960 -0.001 0.000 0.244 2 G C 0.000 174.900 174.900 0.000 0.000 0.946 2 G CA 0.000 45.100 45.100 0.000 0.000 0.502 3 R N -0.581 119.919 120.500 0.001 0.000 2.355 3 R HA -0.022 4.317 4.340 -0.001 0.000 0.219 3 R C 0.614 176.915 176.300 0.001 0.000 1.107 3 R CA 1.177 57.277 56.100 0.001 0.000 1.021 3 R CB 0.006 30.307 30.300 0.002 0.000 0.852 3 R HN 0.424 nan 8.270 nan 0.000 0.475 4 K N 0.041 120.442 120.400 0.001 0.000 2.562 4 K HA 0.147 4.466 4.320 -0.001 0.000 0.267 4 K C -1.502 175.099 176.600 0.001 0.000 0.938 4 K CA -0.709 55.578 56.287 0.001 0.000 0.840 4 K CB 1.682 34.183 32.500 0.002 0.000 1.390 4 K HN -0.246 nan 8.250 nan 0.000 0.428 5 K N 4.577 124.977 120.400 0.000 0.000 2.350 5 K HA 0.292 4.612 4.320 -0.001 0.000 0.279 5 K C -0.521 176.080 176.600 0.001 0.000 1.027 5 K CA -0.395 55.892 56.287 -0.000 0.000 0.969 5 K CB 0.268 32.768 32.500 -0.000 0.000 0.954 5 K HN 0.560 nan 8.250 nan 0.000 0.474 6 I N 1.025 121.596 120.570 0.001 0.000 2.465 6 I HA 0.303 4.473 4.170 -0.001 0.000 0.291 6 I C -0.424 175.694 176.117 0.002 0.000 1.014 6 I CA -1.181 60.121 61.300 0.002 0.000 1.093 6 I CB 1.922 39.924 38.000 0.003 0.000 1.267 6 I HN 0.423 nan 8.210 nan 0.000 0.431 7 Q N 4.322 124.123 119.800 0.003 0.000 2.535 7 Q HA 0.371 4.710 4.340 -0.001 0.000 0.228 7 Q C -0.644 175.358 176.000 0.004 0.000 1.062 7 Q CA -0.196 55.608 55.803 0.003 0.000 0.967 7 Q CB 1.426 30.166 28.738 0.003 0.000 1.273 7 Q HN 0.633 nan 8.270 nan 0.000 0.554 8 I N 1.118 121.690 120.570 0.004 0.000 2.337 8 I HA 0.193 4.362 4.170 -0.001 0.000 0.285 8 I C -0.446 175.675 176.117 0.008 0.000 1.041 8 I CA 0.188 61.491 61.300 0.005 0.000 1.199 8 I CB 0.555 38.557 38.000 0.003 0.000 1.370 8 I HN 0.548 nan 8.210 nan 0.000 0.470 9 S N 4.623 120.328 115.700 0.010 0.000 2.542 9 S HA 0.484 4.953 4.470 -0.001 0.000 0.276 9 S C -0.354 174.254 174.600 0.013 0.000 1.148 9 S CA -1.201 57.005 58.200 0.011 0.000 0.886 9 S CB 1.236 64.441 63.200 0.008 0.000 1.109 9 S HN 0.562 nan 8.310 nan 0.000 0.458 10 R N 1.711 122.219 120.500 0.014 0.000 3.491 10 R HA -0.074 4.265 4.340 -0.001 0.000 0.269 10 R C -0.240 176.068 176.300 0.013 0.000 0.661 10 R CA 0.420 56.529 56.100 0.015 0.000 1.041 10 R CB -0.650 29.656 30.300 0.010 0.000 0.934 10 R HN 0.686 nan 8.270 nan 0.000 0.360 11 I N 6.747 127.328 120.570 0.017 0.000 2.662 11 I HA -0.203 3.966 4.170 -0.001 0.000 0.285 11 I C 1.732 177.856 176.117 0.011 0.000 1.161 11 I CA 0.120 61.429 61.300 0.016 0.000 1.415 11 I CB 0.595 38.608 38.000 0.022 0.000 1.385 11 I HN 0.687 nan 8.210 nan 0.000 0.552 12 L N 4.346 125.573 121.223 0.008 0.000 2.007 12 L HA -0.094 4.245 4.340 -0.001 0.000 0.205 12 L C 0.997 177.869 176.870 0.004 0.000 1.073 12 L CA 0.827 55.670 54.840 0.005 0.000 0.744 12 L CB -0.362 41.700 42.059 0.004 0.000 0.898 12 L HN 0.646 nan 8.230 nan 0.000 0.435 13 D N 0.723 121.126 120.400 0.005 0.000 2.455 13 D HA -0.146 4.493 4.640 -0.001 0.000 0.265 13 D C 1.290 177.593 176.300 0.005 0.000 1.284 13 D CA 0.352 54.355 54.000 0.005 0.000 0.944 13 D CB 0.586 41.390 40.800 0.007 0.000 1.121 13 D HN 0.114 nan 8.370 nan 0.000 0.525 14 Q N 3.937 123.738 119.800 0.002 0.000 2.308 14 Q HA -0.252 4.087 4.340 -0.001 0.000 0.209 14 Q C 1.295 177.297 176.000 0.003 0.000 0.985 14 Q CA 1.242 57.044 55.803 -0.002 0.000 0.881 14 Q CB 0.202 28.936 28.738 -0.006 0.000 0.917 14 Q HN 0.593 nan 8.270 nan 0.000 0.443 15 R N 0.260 120.764 120.500 0.007 0.000 2.055 15 R HA -0.066 4.273 4.340 -0.001 0.000 0.228 15 R C 2.316 178.627 176.300 0.018 0.000 1.143 15 R CA 1.348 57.454 56.100 0.011 0.000 0.945 15 R CB -0.610 29.696 30.300 0.010 0.000 0.841 15 R HN 0.296 nan 8.270 nan 0.000 0.429 16 N N 1.471 120.181 118.700 0.017 0.000 2.244 16 N HA -0.183 4.556 4.740 -0.001 0.000 0.183 16 N C 1.643 177.171 175.510 0.031 0.000 1.016 16 N CA 0.976 54.039 53.050 0.022 0.000 0.866 16 N CB 0.059 38.556 38.487 0.016 0.000 0.980 16 N HN 0.145 nan 8.380 nan 0.000 0.430 17 R N 0.105 120.622 120.500 0.027 0.000 2.307 17 R HA -0.059 4.280 4.340 -0.001 0.000 0.199 17 R C 1.621 177.953 176.300 0.054 0.000 1.000 17 R CA 0.746 56.868 56.100 0.037 0.000 1.023 17 R CB 0.180 30.490 30.300 0.017 0.000 0.908 17 R HN 0.206 nan 8.270 nan 0.000 0.473 18 Q N -0.905 118.923 119.800 0.048 0.000 2.423 18 Q HA 0.045 4.385 4.340 -0.001 0.000 0.231 18 Q C 1.540 177.602 176.000 0.103 0.000 0.894 18 Q CA 0.699 56.539 55.803 0.063 0.000 0.938 18 Q CB 0.382 29.136 28.738 0.026 0.000 1.079 18 Q HN 0.110 nan 8.270 nan 0.000 0.552 19 V N 0.374 120.331 119.914 0.071 0.000 2.379 19 V HA -0.184 3.935 4.120 -0.001 0.000 0.245 19 V C 1.982 178.116 176.094 0.067 0.000 1.044 19 V CA 2.182 64.518 62.300 0.060 0.000 1.036 19 V CB -0.801 31.044 31.823 0.036 0.000 0.664 19 V HN 0.402 nan 8.190 nan 0.000 0.453 20 T N 0.149 114.745 114.554 0.070 0.000 2.777 20 T HA -0.158 4.191 4.350 -0.001 0.000 0.266 20 T C 1.682 176.422 174.700 0.067 0.000 1.040 20 T CA 1.775 63.908 62.100 0.056 0.000 1.141 20 T CB -0.391 68.507 68.868 0.049 0.000 0.868 20 T HN 0.441 nan 8.240 nan 0.000 0.444 21 F N 2.070 121.996 119.950 -0.039 0.000 2.091 21 F HA -0.206 4.318 4.527 -0.006 0.000 0.299 21 F C 2.459 178.215 175.800 -0.074 0.000 1.103 21 F CA 1.581 59.537 58.000 -0.074 0.000 1.228 21 F CB -0.805 38.134 39.000 -0.102 0.000 0.984 21 F HN 0.049 nan 8.300 nan 0.000 0.477 22 T N 0.678 115.293 114.554 0.102 0.000 2.708 22 T HA -0.188 4.162 4.350 -0.001 0.000 0.266 22 T C 1.969 176.646 174.700 -0.039 0.000 1.037 22 T CA 1.723 63.833 62.100 0.016 0.000 1.146 22 T CB -0.228 68.706 68.868 0.109 0.000 0.865 22 T HN 0.222 nan 8.240 nan 0.000 0.435 23 K N 0.664 121.060 120.400 -0.007 0.000 1.991 23 K HA -0.087 4.232 4.320 -0.001 0.000 0.212 23 K C 2.663 179.262 176.600 -0.001 0.000 1.049 23 K CA 1.388 57.684 56.287 0.014 0.000 0.932 23 K CB -0.177 32.331 32.500 0.013 0.000 0.717 23 K HN 0.189 nan 8.250 nan 0.000 0.441 24 R N 0.979 121.433 120.500 -0.076 0.000 2.070 24 R HA -0.143 4.196 4.340 -0.001 0.000 0.233 24 R C 2.382 178.562 176.300 -0.201 0.000 1.137 24 R CA 1.638 57.665 56.100 -0.122 0.000 0.945 24 R CB -0.272 29.950 30.300 -0.129 0.000 0.845 24 R HN 0.149 nan 8.270 nan 0.000 0.430 25 K N 0.064 120.243 120.400 -0.370 0.000 2.127 25 K HA -0.276 4.043 4.320 -0.001 0.000 0.212 25 K C 1.913 178.377 176.600 -0.226 0.000 1.050 25 K CA 2.026 58.050 56.287 -0.438 0.000 0.929 25 K CB -0.303 31.741 32.500 -0.759 0.000 0.715 25 K HN 0.074 nan 8.250 nan 0.000 0.457 26 F N 0.806 120.621 119.950 -0.224 0.000 2.075 26 F HA -0.034 4.487 4.527 -0.009 0.000 0.297 26 F C 2.172 177.886 175.800 -0.144 0.000 1.113 26 F CA 2.000 59.909 58.000 -0.151 0.000 1.218 26 F CB -1.016 37.920 39.000 -0.107 0.000 0.984 26 F HN 0.133 nan 8.300 nan 0.000 0.472 27 G N 0.609 109.255 108.800 -0.256 0.000 2.469 27 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.219 27 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.219 27 G C 1.668 176.374 174.900 -0.324 0.000 1.150 27 G CA 1.097 46.022 45.100 -0.291 0.000 0.763 27 G HN 0.431 nan 8.290 nan 0.000 0.561 28 L N 0.617 121.672 121.223 -0.280 0.000 1.970 28 L HA -0.044 4.296 4.340 -0.001 0.000 0.212 28 L C 3.012 179.675 176.870 -0.346 0.000 1.071 28 L CA 1.991 56.676 54.840 -0.258 0.000 0.751 28 L CB -0.428 41.494 42.059 -0.227 0.000 0.889 28 L HN 0.273 nan 8.230 nan 0.000 0.432 29 M N -0.909 118.431 119.600 -0.434 0.000 2.195 29 M HA -0.273 4.206 4.480 -0.001 0.000 0.260 29 M C 2.312 178.238 176.300 -0.624 0.000 1.066 29 M CA 1.896 56.828 55.300 -0.613 0.000 1.089 29 M CB -0.612 31.678 32.600 -0.517 0.000 1.377 29 M HN 0.284 nan 8.290 nan 0.000 0.411 30 K N 1.115 121.146 120.400 -0.615 0.000 1.985 30 K HA -0.175 4.145 4.320 -0.001 0.000 0.210 30 K C 1.952 178.457 176.600 -0.160 0.000 1.047 30 K CA 1.515 57.539 56.287 -0.438 0.000 0.932 30 K CB 0.006 32.191 32.500 -0.525 0.000 0.716 30 K HN 0.233 nan 8.250 nan 0.000 0.439 31 K N 0.173 120.449 120.400 -0.207 0.000 2.063 31 K HA -0.164 4.155 4.320 -0.001 0.000 0.208 31 K C 2.204 178.708 176.600 -0.160 0.000 1.048 31 K CA 1.209 57.408 56.287 -0.146 0.000 0.928 31 K CB -0.237 32.180 32.500 -0.138 0.000 0.713 31 K HN 0.251 nan 8.250 nan 0.000 0.442 32 A N 1.600 124.281 122.820 -0.232 0.000 1.842 32 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 32 A C 2.104 179.614 177.584 -0.124 0.000 1.206 32 A CA 2.007 53.917 52.037 -0.211 0.000 0.630 32 A CB -1.302 17.435 19.000 -0.437 0.000 0.839 32 A HN 0.512 nan 8.150 nan 0.000 0.447 33 Y N 1.128 121.246 120.300 -0.303 0.000 2.096 33 Y HA -0.323 4.229 4.550 0.003 0.000 0.278 33 Y C 2.119 177.999 175.900 -0.033 0.000 1.192 33 Y CA 2.537 60.603 58.100 -0.056 0.000 1.143 33 Y CB -0.568 37.824 38.460 -0.113 0.000 0.963 33 Y HN 0.541 nan 8.280 nan 0.000 0.505 34 E N 0.024 119.903 120.200 -0.534 0.000 2.017 34 E HA -0.240 4.110 4.350 -0.001 0.000 0.193 34 E C 2.149 178.539 176.600 -0.351 0.000 0.997 34 E CA 1.378 57.427 56.400 -0.585 0.000 0.804 34 E CB -0.570 28.987 29.700 -0.239 0.000 0.757 34 E HN 0.478 nan 8.360 nan 0.000 0.448 35 L N 1.405 122.507 121.223 -0.202 0.000 2.051 35 L HA -0.254 4.085 4.340 -0.001 0.000 0.214 35 L C 2.417 179.216 176.870 -0.119 0.000 1.076 35 L CA 2.087 56.849 54.840 -0.129 0.000 0.758 35 L CB -0.897 41.111 42.059 -0.086 0.000 0.890 35 L HN 0.032 nan 8.230 nan 0.000 0.433 36 S N -1.518 114.114 115.700 -0.114 0.000 2.353 36 S HA -0.177 4.292 4.470 -0.001 0.000 0.222 36 S C 1.903 176.439 174.600 -0.106 0.000 1.035 36 S CA 1.905 60.067 58.200 -0.063 0.000 1.025 36 S CB -0.504 62.715 63.200 0.032 0.000 0.902 36 S HN 0.327 nan 8.310 nan 0.000 0.440 37 V N 2.006 121.793 119.914 -0.212 0.000 2.283 37 V HA -0.063 4.056 4.120 -0.001 0.000 0.243 37 V C 2.483 178.496 176.094 -0.135 0.000 1.039 37 V CA 1.710 63.903 62.300 -0.179 0.000 1.016 37 V CB -0.830 30.826 31.823 -0.279 0.000 0.650 37 V HN 0.446 nan 8.190 nan 0.000 0.449 38 L N -0.117 121.007 121.223 -0.165 0.000 1.963 38 L HA -0.282 4.057 4.340 -0.001 0.000 0.220 38 L C 2.149 178.975 176.870 -0.073 0.000 1.076 38 L CA 1.988 56.763 54.840 -0.108 0.000 0.772 38 L CB -0.614 41.379 42.059 -0.110 0.000 0.892 38 L HN 0.400 nan 8.230 nan 0.000 0.435 39 C N -0.573 118.685 119.300 -0.070 0.000 2.559 39 C HA 0.145 4.604 4.460 -0.001 0.000 0.300 39 C C 0.684 175.652 174.990 -0.038 0.000 1.288 39 C CA -0.810 58.181 59.018 -0.047 0.000 1.699 39 C CB -1.776 25.938 27.740 -0.042 0.000 1.819 39 C HN 0.659 nan 8.230 nan 0.000 0.600 40 D N 0.982 121.356 120.400 -0.043 0.000 3.003 40 D HA -0.201 4.439 4.640 -0.001 0.000 0.223 40 D C -0.163 176.124 176.300 -0.022 0.000 1.204 40 D CA 0.960 54.942 54.000 -0.029 0.000 0.828 40 D CB -1.116 39.672 40.800 -0.020 0.000 0.918 40 D HN 0.714 nan 8.370 nan 0.000 0.401 41 C N 1.136 120.422 119.300 -0.023 0.000 3.090 41 C HA 0.794 5.253 4.460 -0.001 0.000 0.305 41 C C -0.084 174.898 174.990 -0.013 0.000 1.292 41 C CA -1.165 57.843 59.018 -0.017 0.000 1.482 41 C CB 1.798 29.526 27.740 -0.020 0.000 1.897 41 C HN 0.443 nan 8.230 nan 0.000 0.469 42 E N 0.960 121.151 120.200 -0.016 0.000 2.266 42 E HA 0.726 5.075 4.350 -0.001 0.000 0.277 42 E C -0.847 175.740 176.600 -0.022 0.000 1.018 42 E CA -0.215 56.171 56.400 -0.023 0.000 0.840 42 E CB 1.437 31.120 29.700 -0.028 0.000 1.082 42 E HN 0.612 nan 8.360 nan 0.000 0.395 43 I N 1.173 121.731 120.570 -0.020 0.000 2.722 43 I HA 0.490 4.660 4.170 -0.001 0.000 0.295 43 I C -0.920 175.173 176.117 -0.040 0.000 1.161 43 I CA -0.925 60.383 61.300 0.013 0.000 1.032 43 I CB 2.151 40.231 38.000 0.132 0.000 1.244 43 I HN 0.506 nan 8.210 nan 0.000 0.421 44 A N 5.559 128.357 122.820 -0.038 0.000 2.355 44 A HA 0.883 5.202 4.320 -0.001 0.000 0.317 44 A C -1.548 176.044 177.584 0.013 0.000 1.094 44 A CA -0.475 51.521 52.037 -0.068 0.000 0.764 44 A CB 1.658 20.589 19.000 -0.115 0.000 1.230 44 A HN 0.561 nan 8.150 nan 0.000 0.448 45 L N 3.189 124.460 121.223 0.080 0.000 2.404 45 L HA 0.663 5.002 4.340 -0.001 0.000 0.272 45 L C -1.327 175.546 176.870 0.004 0.000 0.980 45 L CA -0.201 54.682 54.840 0.072 0.000 0.836 45 L CB 1.086 43.248 42.059 0.171 0.000 1.238 45 L HN 0.612 nan 8.230 nan 0.000 0.408 46 I N 6.489 127.019 120.570 -0.067 0.000 2.355 46 I HA 0.452 4.621 4.170 -0.001 0.000 0.288 46 I C -0.541 175.480 176.117 -0.160 0.000 0.999 46 I CA -0.413 60.798 61.300 -0.149 0.000 1.163 46 I CB 1.373 39.243 38.000 -0.217 0.000 1.316 46 I HN 0.513 nan 8.210 nan 0.000 0.454 47 I N 5.795 126.282 120.570 -0.138 0.000 2.603 47 I HA 0.487 4.656 4.170 -0.001 0.000 0.300 47 I C -0.996 175.116 176.117 -0.008 0.000 1.017 47 I CA -0.642 60.645 61.300 -0.021 0.000 1.098 47 I CB 2.168 40.208 38.000 0.066 0.000 1.279 47 I HN 0.385 nan 8.210 nan 0.000 0.437 48 F N 3.733 123.807 119.950 0.207 0.000 2.562 48 F HA 0.275 4.802 4.527 -0.000 0.000 0.319 48 F C -0.038 175.834 175.800 0.121 0.000 1.154 48 F CA -1.017 57.099 58.000 0.194 0.000 0.931 48 F CB 1.895 40.963 39.000 0.115 0.000 1.198 48 F HN 0.569 nan 8.300 nan 0.000 0.444 49 N N 0.655 119.533 118.700 0.297 0.000 2.448 49 N HA 0.269 5.008 4.740 -0.001 0.000 0.274 49 N C 0.598 176.117 175.510 0.014 0.000 1.239 49 N CA -0.596 52.450 53.050 -0.007 0.000 0.982 49 N CB 0.496 38.790 38.487 -0.321 0.000 1.199 49 N HN 0.364 nan 8.380 nan 0.000 0.576 50 S N -0.511 115.154 115.700 -0.059 0.000 2.368 50 S HA -0.197 4.273 4.470 -0.001 0.000 0.226 50 S C 1.636 176.219 174.600 -0.027 0.000 1.044 50 S CA 1.759 59.936 58.200 -0.039 0.000 1.062 50 S CB -0.999 62.169 63.200 -0.054 0.000 0.931 50 S HN 0.803 nan 8.310 nan 0.000 0.440 51 A N 0.820 123.626 122.820 -0.022 0.000 2.263 51 A HA 0.089 4.408 4.320 -0.001 0.000 0.205 51 A C 0.689 178.282 177.584 0.015 0.000 1.226 51 A CA 0.501 52.536 52.037 -0.004 0.000 0.810 51 A CB -0.742 18.261 19.000 0.005 0.000 0.784 51 A HN 0.526 nan 8.150 nan 0.000 0.486 52 N N -1.598 117.113 118.700 0.019 0.000 2.708 52 N HA -0.196 4.544 4.740 -0.001 0.000 0.251 52 N C 0.172 175.772 175.510 0.150 0.000 1.123 52 N CA 1.327 54.374 53.050 -0.005 0.000 0.739 52 N CB -1.352 37.060 38.487 -0.126 0.000 1.113 52 N HN 0.763 nan 8.380 nan 0.000 0.561 53 R N 0.768 121.415 120.500 0.244 0.000 2.347 53 R HA 0.253 4.592 4.340 -0.001 0.000 0.304 53 R C -0.156 176.408 176.300 0.440 0.000 1.072 53 R CA -0.521 55.726 56.100 0.244 0.000 0.980 53 R CB 0.278 30.716 30.300 0.230 0.000 0.986 53 R HN 0.200 nan 8.270 nan 0.000 0.448 54 L N 5.501 126.870 121.223 0.243 0.000 2.326 54 L HA 0.428 4.767 4.340 -0.001 0.000 0.278 54 L C -1.532 175.276 176.870 -0.104 0.000 1.092 54 L CA 0.367 55.333 54.840 0.210 0.000 0.810 54 L CB 0.643 42.804 42.059 0.171 0.000 1.153 54 L HN 0.472 nan 8.230 nan 0.000 0.439 55 F N 3.477 123.421 119.950 -0.011 0.000 2.565 55 F HA 0.682 5.213 4.527 0.008 0.000 0.313 55 F C -0.111 175.662 175.800 -0.046 0.000 1.091 55 F CA -0.481 57.536 58.000 0.029 0.000 0.915 55 F CB 1.891 40.963 39.000 0.121 0.000 1.208 55 F HN 0.653 nan 8.300 nan 0.000 0.453 56 Q N 1.592 121.484 119.800 0.153 0.000 2.590 56 Q HA 0.684 5.023 4.340 -0.001 0.000 0.295 56 Q C -2.217 173.877 176.000 0.156 0.000 0.973 56 Q CA -1.110 54.745 55.803 0.087 0.000 0.768 56 Q CB 3.328 32.061 28.738 -0.008 0.000 1.479 56 Q HN 0.678 nan 8.270 nan 0.000 0.419 57 Y N -0.076 120.213 120.300 -0.018 0.000 2.597 57 Y HA 0.824 5.371 4.550 -0.006 0.000 0.340 57 Y C -2.210 173.676 175.900 -0.023 0.000 1.097 57 Y CA -0.324 57.769 58.100 -0.012 0.000 1.037 57 Y CB 2.334 40.783 38.460 -0.019 0.000 1.305 57 Y HN 1.072 nan 8.280 nan 0.000 0.463 58 A N 1.792 123.892 122.820 -1.201 0.000 2.513 58 A HA 0.462 4.781 4.320 -0.001 0.000 0.296 58 A C 0.223 177.158 177.584 -1.082 0.000 1.052 58 A CA -0.159 51.327 52.037 -0.918 0.000 0.714 58 A CB 0.657 19.428 19.000 -0.382 0.000 1.279 58 A HN 1.318 nan 8.150 nan 0.000 0.397 59 S N 1.290 116.554 115.700 -0.727 0.000 2.383 59 S HA -0.164 4.305 4.470 -0.001 0.000 0.229 59 S C 1.320 175.823 174.600 -0.163 0.000 1.030 59 S CA 2.631 60.662 58.200 -0.282 0.000 1.002 59 S CB -0.470 62.699 63.200 -0.052 0.000 0.829 59 S HN 1.710 nan 8.310 nan 0.000 0.467 60 T N -3.185 111.268 114.554 -0.169 0.000 3.388 60 T HA 0.299 4.648 4.350 -0.001 0.000 0.254 60 T C -0.340 174.301 174.700 -0.100 0.000 1.002 60 T CA 0.222 62.265 62.100 -0.095 0.000 1.164 60 T CB -0.019 68.817 68.868 -0.053 0.000 1.184 60 T HN 0.277 nan 8.240 nan 0.000 0.399 61 D N 0.019 120.358 120.400 -0.100 0.000 2.896 61 D HA 0.380 5.019 4.640 -0.001 0.000 0.241 61 D C 0.252 176.495 176.300 -0.095 0.000 1.188 61 D CA -0.561 53.390 54.000 -0.081 0.000 0.879 61 D CB 2.349 43.120 40.800 -0.048 0.000 1.553 61 D HN 0.136 nan 8.370 nan 0.000 0.515 62 M N 2.834 122.378 119.600 -0.094 0.000 2.557 62 M HA 0.016 4.495 4.480 -0.001 0.000 0.259 62 M C 0.259 176.524 176.300 -0.058 0.000 1.086 62 M CA 1.414 56.659 55.300 -0.092 0.000 1.096 62 M CB 0.032 32.581 32.600 -0.084 0.000 1.424 62 M HN 0.243 nan 8.290 nan 0.000 0.488 63 D N -0.363 120.013 120.400 -0.039 0.000 2.290 63 D HA 0.051 4.691 4.640 -0.001 0.000 0.224 63 D C 1.974 178.271 176.300 -0.007 0.000 0.967 63 D CA 0.836 54.826 54.000 -0.017 0.000 0.893 63 D CB -0.242 40.553 40.800 -0.009 0.000 1.037 63 D HN 0.296 nan 8.370 nan 0.000 0.477 64 R N 0.670 121.163 120.500 -0.011 0.000 2.140 64 R HA -0.144 4.195 4.340 -0.001 0.000 0.250 64 R C 2.242 178.545 176.300 0.006 0.000 1.150 64 R CA 1.160 57.259 56.100 -0.001 0.000 0.966 64 R CB -0.576 29.718 30.300 -0.010 0.000 0.869 64 R HN 0.112 nan 8.270 nan 0.000 0.445 65 V N 0.898 120.802 119.914 -0.015 0.000 2.237 65 V HA -0.231 3.888 4.120 -0.001 0.000 0.245 65 V C 2.224 178.332 176.094 0.024 0.000 1.046 65 V CA 1.529 63.822 62.300 -0.012 0.000 1.007 65 V CB -0.511 31.278 31.823 -0.057 0.000 0.638 65 V HN 0.182 nan 8.190 nan 0.000 0.445 66 L N -0.947 120.278 121.223 0.003 0.000 2.079 66 L HA -0.158 4.181 4.340 -0.001 0.000 0.210 66 L C 2.162 179.103 176.870 0.118 0.000 1.081 66 L CA 1.581 56.441 54.840 0.032 0.000 0.752 66 L CB -1.063 40.991 42.059 -0.008 0.000 0.896 66 L HN 0.258 nan 8.230 nan 0.000 0.433 67 L N -0.553 120.717 121.223 0.080 0.000 1.948 67 L HA -0.205 4.134 4.340 -0.001 0.000 0.212 67 L C 2.533 179.470 176.870 0.111 0.000 1.074 67 L CA 1.766 56.657 54.840 0.085 0.000 0.753 67 L CB -0.833 41.258 42.059 0.052 0.000 0.888 67 L HN 0.133 nan 8.230 nan 0.000 0.432 68 K N -1.184 119.274 120.400 0.096 0.000 2.207 68 K HA -0.303 4.016 4.320 -0.001 0.000 0.208 68 K C 2.155 178.844 176.600 0.149 0.000 1.046 68 K CA 2.091 58.444 56.287 0.110 0.000 0.929 68 K CB -0.696 31.860 32.500 0.093 0.000 0.720 68 K HN 0.475 nan 8.250 nan 0.000 0.463 69 Y N 1.486 121.800 120.300 0.023 0.000 2.133 69 Y HA -0.248 4.302 4.550 0.001 0.000 0.287 69 Y C 2.543 178.486 175.900 0.073 0.000 1.134 69 Y CA 2.675 60.777 58.100 0.003 0.000 1.133 69 Y CB -0.777 37.659 38.460 -0.040 0.000 0.987 69 Y HN 0.268 nan 8.280 nan 0.000 0.502 70 T N -0.613 114.024 114.554 0.139 0.000 2.760 70 T HA -0.277 4.072 4.350 -0.001 0.000 0.269 70 T C 0.642 175.338 174.700 -0.006 0.000 1.047 70 T CA 1.651 63.788 62.100 0.062 0.000 1.139 70 T CB -0.754 68.177 68.868 0.106 0.000 0.855 70 T HN 0.676 nan 8.240 nan 0.000 0.471 71 E N -0.054 120.160 120.200 0.023 0.000 2.597 71 E HA 0.354 4.704 4.350 -0.001 0.000 0.235 71 E C -1.217 175.414 176.600 0.051 0.000 1.155 71 E CA -0.834 55.578 56.400 0.020 0.000 1.199 71 E CB -0.173 29.540 29.700 0.022 0.000 1.409 71 E HN 0.661 nan 8.360 nan 0.000 0.453 72 Y N 1.447 121.662 120.300 -0.141 0.000 2.484 72 Y HA 0.090 4.639 4.550 -0.001 0.000 0.348 72 Y C 0.737 176.589 175.900 -0.081 0.000 1.103 72 Y CA -0.462 57.566 58.100 -0.120 0.000 1.317 72 Y CB 1.085 39.433 38.460 -0.187 0.000 1.096 72 Y HN 0.324 nan 8.280 nan 0.000 0.568 73 S N 0.479 116.150 115.700 -0.049 0.000 2.377 73 S HA -0.022 4.447 4.470 -0.001 0.000 0.223 73 S C 0.263 174.862 174.600 -0.001 0.000 1.030 73 S CA 0.255 58.444 58.200 -0.018 0.000 0.970 73 S CB -0.176 62.989 63.200 -0.057 0.000 0.830 73 S HN 0.565 nan 8.310 nan 0.000 0.473 74 E N 3.949 124.091 120.200 -0.097 0.000 2.568 74 E HA 0.163 4.512 4.350 -0.001 0.000 0.262 74 E C -2.098 174.568 176.600 0.110 0.000 0.961 74 E CA -1.158 55.221 56.400 -0.035 0.000 0.945 74 E CB -0.394 29.235 29.700 -0.119 0.000 0.924 74 E HN 0.349 nan 8.360 nan 0.000 0.467 75 P HA 0.024 nan 4.420 nan 0.000 0.271 75 P C -0.625 176.705 177.300 0.049 0.000 1.233 75 P CA 0.264 63.327 63.100 -0.063 0.000 0.795 75 P CB 0.433 32.099 31.700 -0.056 0.000 0.936 76 H N -4.080 115.046 119.070 0.092 0.000 2.917 76 H HA 0.360 4.916 4.556 -0.000 0.000 0.299 76 H C -0.929 174.426 175.328 0.046 0.000 1.418 76 H CA -1.062 55.035 56.048 0.081 0.000 1.138 76 H CB 0.217 30.027 29.762 0.080 0.000 1.830 76 H HN 0.410 nan 8.280 nan 0.000 0.514 77 E N 0.691 121.050 120.200 0.264 0.000 2.376 77 E HA 0.374 4.723 4.350 -0.001 0.000 0.266 77 E C -0.873 175.877 176.600 0.250 0.000 1.009 77 E CA -0.060 56.442 56.400 0.170 0.000 0.902 77 E CB 0.392 30.153 29.700 0.102 0.000 0.972 77 E HN 0.542 nan 8.360 nan 0.000 0.439 78 S N 4.444 120.233 115.700 0.148 0.000 2.673 78 S HA 0.314 4.784 4.470 -0.001 0.000 0.256 78 S C -0.631 174.015 174.600 0.077 0.000 1.141 78 S CA -0.747 57.538 58.200 0.142 0.000 1.109 78 S CB 1.074 64.360 63.200 0.143 0.000 1.101 78 S HN 0.480 nan 8.310 nan 0.000 0.471 79 R N 0.956 121.493 120.500 0.061 0.000 2.606 79 R HA 0.862 5.202 4.340 -0.001 0.000 0.249 79 R C -0.204 176.118 176.300 0.036 0.000 1.127 79 R CA -0.687 55.436 56.100 0.039 0.000 1.133 79 R CB 0.948 31.265 30.300 0.027 0.000 1.243 79 R HN 0.483 nan 8.270 nan 0.000 0.558 80 T N -0.819 113.751 114.554 0.027 0.000 2.739 80 T HA 0.152 4.501 4.350 -0.001 0.000 0.303 80 T C 0.196 174.907 174.700 0.018 0.000 1.389 80 T CA -0.831 61.284 62.100 0.025 0.000 1.001 80 T CB 1.345 70.229 68.868 0.028 0.000 1.436 80 T HN 0.460 nan 8.240 nan 0.000 0.500 81 N N 0.559 119.270 118.700 0.018 0.000 2.270 81 N HA -0.056 4.684 4.740 -0.001 0.000 0.181 81 N C 1.725 177.243 175.510 0.013 0.000 1.016 81 N CA 1.167 54.225 53.050 0.014 0.000 0.870 81 N CB -0.244 38.252 38.487 0.016 0.000 0.979 81 N HN 0.525 nan 8.380 nan 0.000 0.431 82 T N 0.490 115.054 114.554 0.016 0.000 2.867 82 T HA -0.121 4.229 4.350 -0.001 0.000 0.268 82 T C 1.440 176.148 174.700 0.013 0.000 1.057 82 T CA 1.208 63.316 62.100 0.014 0.000 1.136 82 T CB -0.113 68.765 68.868 0.016 0.000 0.874 82 T HN 0.312 nan 8.240 nan 0.000 0.466 83 D N 0.985 121.393 120.400 0.014 0.000 2.106 83 D HA -0.026 4.613 4.640 -0.001 0.000 0.203 83 D C 2.068 178.374 176.300 0.010 0.000 0.977 83 D CA 0.536 54.544 54.000 0.013 0.000 0.844 83 D CB -0.178 40.632 40.800 0.016 0.000 1.002 83 D HN 0.095 nan 8.370 nan 0.000 0.461 84 I N 0.888 121.463 120.570 0.009 0.000 2.248 84 I HA -0.200 3.969 4.170 -0.001 0.000 0.248 84 I C 2.327 178.446 176.117 0.004 0.000 1.107 84 I CA 0.681 61.984 61.300 0.005 0.000 1.373 84 I CB -1.059 36.943 38.000 0.002 0.000 1.055 84 I HN 0.273 nan 8.210 nan 0.000 0.418 85 L N 1.138 122.365 121.223 0.005 0.000 2.079 85 L HA -0.196 4.143 4.340 -0.001 0.000 0.210 85 L C 2.423 179.296 176.870 0.004 0.000 1.081 85 L CA 1.863 56.706 54.840 0.004 0.000 0.752 85 L CB -0.802 41.261 42.059 0.006 0.000 0.896 85 L HN 0.302 nan 8.230 nan 0.000 0.433 86 E N -1.665 118.538 120.200 0.005 0.000 2.060 86 E HA -0.107 4.242 4.350 -0.001 0.000 0.189 86 E C 1.770 178.372 176.600 0.003 0.000 0.974 86 E CA 1.248 57.650 56.400 0.004 0.000 0.808 86 E CB -0.237 29.466 29.700 0.005 0.000 0.768 86 E HN 0.375 nan 8.360 nan 0.000 0.453 87 T N 1.508 116.064 114.554 0.004 0.000 3.026 87 T HA -0.110 4.239 4.350 -0.001 0.000 0.271 87 T C 1.531 176.232 174.700 0.001 0.000 1.149 87 T CA 0.804 62.906 62.100 0.003 0.000 1.088 87 T CB -0.015 68.855 68.868 0.003 0.000 0.857 87 T HN 0.088 nan 8.240 nan 0.000 0.551 88 L N -0.784 120.439 121.223 0.001 0.000 2.642 88 L HA 0.217 4.556 4.340 -0.001 0.000 0.233 88 L C 2.167 179.037 176.870 -0.000 0.000 1.077 88 L CA 0.275 55.115 54.840 -0.001 0.000 0.879 88 L CB 0.050 42.108 42.059 -0.002 0.000 1.151 88 L HN 0.103 nan 8.230 nan 0.000 0.495 89 K N 0.181 120.581 120.400 0.001 0.000 2.211 89 K HA -0.149 4.170 4.320 -0.001 0.000 0.204 89 K C 1.978 178.578 176.600 0.001 0.000 1.047 89 K CA 1.076 57.364 56.287 0.001 0.000 0.935 89 K CB 0.019 32.520 32.500 0.002 0.000 0.728 89 K HN 0.298 nan 8.250 nan 0.000 0.452 90 R N 1.033 121.533 120.500 0.001 0.000 2.065 90 R HA 0.021 4.361 4.340 -0.001 0.000 0.224 90 R C 1.104 177.404 176.300 -0.000 0.000 1.161 90 R CA 0.612 56.712 56.100 0.000 0.000 0.923 90 R CB -0.305 29.995 30.300 0.001 0.000 0.822 90 R HN 0.058 nan 8.270 nan 0.000 0.437 91 R N 0.000 120.499 120.500 -0.001 0.000 2.786 91 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 91 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 91 R CB 0.000 30.299 30.300 -0.003 0.000 0.687 91 R HN 0.000 nan 8.270 nan 0.000 0.535