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 3cnr_1_A DATA FIRST_RESID 9 DATA SEQUENCE GILSLALKDK PALYSAYXPF VKGGGIFVPT PKRYXLGDEV FLLLTLPDSS DATA SEQUENCE ERLPVAGKVI WTTPAXXXXX XAAGIGVQFP DGPEGEAVRN KIETLLA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 9 G C 0.000 174.955 174.900 0.092 0.000 0.946 9 G CA 0.000 45.133 45.100 0.055 0.000 0.502 10 I N 0.449 121.007 120.570 -0.020 0.000 2.710 10 I HA 0.205 4.374 4.170 -0.003 0.000 0.286 10 I C 0.062 176.129 176.117 -0.082 0.000 1.181 10 I CA -0.005 61.194 61.300 -0.169 0.000 1.430 10 I CB 0.855 38.615 38.000 -0.400 0.000 1.367 10 I HN 0.393 nan 8.210 nan 0.000 0.577 11 L N 6.338 127.509 121.223 -0.087 0.000 2.322 11 L HA 0.477 4.816 4.340 -0.003 0.000 0.281 11 L C -0.182 176.620 176.870 -0.114 0.000 1.014 11 L CA 0.253 55.050 54.840 -0.070 0.000 0.815 11 L CB 1.636 43.622 42.059 -0.122 0.000 1.247 11 L HN 0.571 nan 8.230 nan 0.000 0.421 12 S N 4.937 120.580 115.700 -0.096 0.000 2.503 12 S HA 0.827 5.296 4.470 -0.003 0.000 0.301 12 S C -1.396 173.159 174.600 -0.075 0.000 1.087 12 S CA -0.480 57.666 58.200 -0.091 0.000 1.042 12 S CB 1.735 64.883 63.200 -0.086 0.000 1.043 12 S HN 0.591 nan 8.310 nan 0.000 0.489 13 L N 2.588 123.775 121.223 -0.061 0.000 2.438 13 L HA 0.827 5.165 4.340 -0.003 0.000 0.270 13 L C -1.020 175.835 176.870 -0.026 0.000 0.972 13 L CA -0.441 54.371 54.840 -0.046 0.000 0.831 13 L CB 1.311 43.340 42.059 -0.049 0.000 1.273 13 L HN 0.745 nan 8.230 nan 0.000 0.405 14 A N 5.977 128.789 122.820 -0.015 0.000 2.304 14 A HA 0.774 5.092 4.320 -0.003 0.000 0.314 14 A C -1.244 176.346 177.584 0.010 0.000 1.187 14 A CA -0.462 51.571 52.037 -0.006 0.000 0.810 14 A CB 0.642 19.636 19.000 -0.009 0.000 1.183 14 A HN 0.696 nan 8.150 nan 0.000 0.487 15 L N 3.128 124.361 121.223 0.017 0.000 2.275 15 L HA 0.351 4.689 4.340 -0.003 0.000 0.288 15 L C 1.189 178.076 176.870 0.028 0.000 1.046 15 L CA -0.488 54.372 54.840 0.033 0.000 0.805 15 L CB 1.636 43.722 42.059 0.045 0.000 1.193 15 L HN 0.851 nan 8.230 nan 0.000 0.426 16 K N 1.286 121.706 120.400 0.034 0.000 2.155 16 K HA -0.024 4.295 4.320 -0.003 0.000 0.203 16 K C -0.370 176.247 176.600 0.028 0.000 1.052 16 K CA 0.866 57.169 56.287 0.027 0.000 0.948 16 K CB 0.051 32.568 32.500 0.029 0.000 0.728 16 K HN 0.784 nan 8.250 nan 0.000 0.448 17 D N -2.358 118.064 120.400 0.037 0.000 2.713 17 D HA 0.131 4.769 4.640 -0.003 0.000 0.306 17 D C -0.052 176.279 176.300 0.052 0.000 1.299 17 D CA -0.827 53.195 54.000 0.037 0.000 0.823 17 D CB 0.596 41.416 40.800 0.033 0.000 1.353 17 D HN -0.339 nan 8.370 nan 0.000 0.447 18 K N -0.620 119.810 120.400 0.050 0.000 2.057 18 K HA 0.031 4.349 4.320 -0.003 0.000 0.206 18 K C -1.111 175.558 176.600 0.114 0.000 1.050 18 K CA 1.361 57.692 56.287 0.072 0.000 0.935 18 K CB -0.945 31.588 32.500 0.056 0.000 0.715 18 K HN 0.288 nan 8.250 nan 0.000 0.439 19 P HA -0.226 nan 4.420 nan 0.000 0.216 19 P C 1.040 178.437 177.300 0.162 0.000 1.153 19 P CA 1.810 64.974 63.100 0.106 0.000 0.858 19 P CB 0.012 31.744 31.700 0.054 0.000 0.789 20 A N -0.876 122.018 122.820 0.123 0.000 1.902 20 A HA -0.186 4.132 4.320 -0.003 0.000 0.217 20 A C 2.135 179.810 177.584 0.151 0.000 1.181 20 A CA 1.553 53.667 52.037 0.128 0.000 0.623 20 A CB -1.637 17.419 19.000 0.093 0.000 0.818 20 A HN 0.172 nan 8.150 nan 0.000 0.443 21 L N -1.743 119.565 121.223 0.142 0.000 2.056 21 L HA -0.096 4.242 4.340 -0.003 0.000 0.207 21 L C 2.260 179.247 176.870 0.195 0.000 1.078 21 L CA 2.241 57.163 54.840 0.138 0.000 0.749 21 L CB -0.978 41.134 42.059 0.088 0.000 0.901 21 L HN 0.509 nan 8.230 nan 0.000 0.433 22 Y N -0.232 120.135 120.300 0.112 0.000 2.165 22 Y HA -0.260 4.287 4.550 -0.005 0.000 0.286 22 Y C 2.585 178.578 175.900 0.154 0.000 1.155 22 Y CA 2.073 60.257 58.100 0.140 0.000 1.164 22 Y CB -0.344 38.177 38.460 0.102 0.000 0.978 22 Y HN 0.247 nan 8.280 nan 0.000 0.513 23 S N -0.137 115.735 115.700 0.286 0.000 2.423 23 S HA -0.114 4.354 4.470 -0.003 0.000 0.231 23 S C 2.115 176.798 174.600 0.138 0.000 1.014 23 S CA 0.845 59.164 58.200 0.199 0.000 0.965 23 S CB -0.506 62.813 63.200 0.198 0.000 0.785 23 S HN 0.624 nan 8.310 nan 0.000 0.495 24 A N 0.083 123.005 122.820 0.170 0.000 1.935 24 A HA 0.170 4.489 4.320 -0.003 0.000 0.214 24 A C 1.005 178.701 177.584 0.187 0.000 1.178 24 A CA 0.431 52.595 52.037 0.213 0.000 0.640 24 A CB -0.431 18.690 19.000 0.202 0.000 0.825 24 A HN 0.468 nan 8.150 nan 0.000 0.447 28 F N 0.641 120.446 119.950 -0.242 0.000 2.661 28 F HA 0.328 4.854 4.527 -0.002 0.000 0.298 28 F C 0.595 176.328 175.800 -0.111 0.000 1.137 28 F CA -0.479 57.439 58.000 -0.136 0.000 1.454 28 F CB -0.776 38.154 39.000 -0.117 0.000 1.103 28 F HN -0.342 nan 8.300 nan 0.000 0.577 29 V N 2.364 122.026 119.914 -0.421 0.000 2.614 29 V HA 0.004 4.122 4.120 -0.003 0.000 0.291 29 V C 0.586 176.613 176.094 -0.111 0.000 1.049 29 V CA -1.096 61.088 62.300 -0.193 0.000 1.038 29 V CB 1.071 32.691 31.823 -0.338 0.000 0.980 29 V HN 0.217 nan 8.190 nan 0.000 0.481 30 K N 3.262 123.648 120.400 -0.024 0.000 2.447 30 K HA 0.279 4.598 4.320 -0.003 0.000 0.281 30 K C 1.145 177.741 176.600 -0.008 0.000 1.031 30 K CA 1.010 57.295 56.287 -0.002 0.000 1.019 30 K CB -0.099 32.412 32.500 0.019 0.000 0.918 30 K HN 1.079 nan 8.250 nan 0.000 0.476 31 G N 2.478 111.293 108.800 0.024 0.000 2.176 31 G HA2 -0.201 3.757 3.960 -0.003 0.000 0.253 31 G HA3 -0.201 3.757 3.960 -0.003 0.000 0.253 31 G C 0.444 175.420 174.900 0.128 0.000 0.979 31 G CA 0.025 45.172 45.100 0.078 0.000 0.641 31 G HN 1.455 nan 8.290 nan 0.000 0.530 32 G N -1.571 107.227 108.800 -0.004 0.000 2.716 32 G HA2 0.551 4.510 3.960 -0.003 0.000 0.686 32 G HA3 0.551 4.510 3.960 -0.003 0.000 0.686 32 G C 0.569 175.092 174.900 -0.627 0.000 1.337 32 G CA 0.696 45.745 45.100 -0.085 0.000 0.829 32 G HN 2.417 nan 8.290 nan 0.000 0.599 33 G N -0.929 107.357 108.800 -0.857 0.000 2.649 33 G HA2 0.862 4.820 3.960 -0.003 0.000 0.290 33 G HA3 0.862 4.820 3.960 -0.003 0.000 0.290 33 G C -1.301 173.203 174.900 -0.660 0.000 1.426 33 G CA -0.004 44.481 45.100 -1.025 0.000 0.794 33 G HN 1.732 nan 8.290 nan 0.000 0.483 34 I N -0.590 119.730 120.570 -0.417 0.000 2.775 34 I HA 0.584 4.752 4.170 -0.003 0.000 0.295 34 I C -1.651 174.434 176.117 -0.052 0.000 1.287 34 I CA -1.085 60.170 61.300 -0.075 0.000 1.029 34 I CB 2.241 40.325 38.000 0.140 0.000 1.282 34 I HN 0.513 nan 8.210 nan 0.000 0.426 35 F N 7.792 127.708 119.950 -0.056 0.000 2.427 35 F HA 0.604 5.129 4.527 -0.004 0.000 0.352 35 F C -0.993 174.757 175.800 -0.084 0.000 1.100 35 F CA -0.171 57.772 58.000 -0.095 0.000 1.191 35 F CB 1.079 40.136 39.000 0.095 0.000 1.128 35 F HN 0.055 nan 8.300 nan 0.000 0.533 36 V N 7.917 127.189 119.914 -1.070 0.000 2.443 36 V HA 0.333 4.452 4.120 -0.003 0.000 0.293 36 V C -2.307 173.208 176.094 -0.965 0.000 1.021 36 V CA -1.998 59.858 62.300 -0.740 0.000 0.848 36 V CB 1.449 32.998 31.823 -0.457 0.000 0.998 36 V HN 0.648 nan 8.190 nan 0.000 0.424 37 P HA 0.327 nan 4.420 nan 0.000 0.268 37 P C -0.255 176.933 177.300 -0.187 0.000 1.204 37 P CA 0.449 63.368 63.100 -0.300 0.000 0.768 37 P CB 0.665 32.340 31.700 -0.041 0.000 0.842 38 T N 2.632 117.126 114.554 -0.100 0.000 3.128 38 T HA 0.355 4.703 4.350 -0.003 0.000 0.363 38 T C -2.656 172.065 174.700 0.035 0.000 1.610 38 T CA -1.118 60.973 62.100 -0.016 0.000 1.126 38 T CB 1.274 70.153 68.868 0.017 0.000 1.416 38 T HN 0.140 nan 8.240 nan 0.000 0.480 39 P HA 0.270 nan 4.420 nan 0.000 0.261 39 P C 0.019 177.339 177.300 0.034 0.000 1.268 39 P CA -0.151 62.975 63.100 0.044 0.000 0.833 39 P CB 0.221 31.940 31.700 0.031 0.000 1.231 40 K N 0.978 121.404 120.400 0.043 0.000 2.355 40 K HA 0.165 4.484 4.320 -0.003 0.000 0.270 40 K C 0.516 177.071 176.600 -0.075 0.000 1.003 40 K CA -0.264 55.994 56.287 -0.048 0.000 0.957 40 K CB 0.666 33.103 32.500 -0.104 0.000 0.939 40 K HN -0.055 nan 8.250 nan 0.000 0.482 41 R N 3.079 123.473 120.500 -0.176 0.000 2.612 41 R HA 0.072 4.410 4.340 -0.003 0.000 0.273 41 R C -0.572 175.579 176.300 -0.248 0.000 1.376 41 R CA -0.022 56.001 56.100 -0.129 0.000 1.171 41 R CB -0.160 30.085 30.300 -0.092 0.000 1.151 41 R HN 0.441 nan 8.270 nan 0.000 0.560 45 G N 1.162 109.990 108.800 0.046 0.000 2.241 45 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.244 45 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.244 45 G C 0.170 175.092 174.900 0.038 0.000 0.998 45 G CA 0.195 45.318 45.100 0.038 0.000 0.621 45 G HN 0.559 nan 8.290 nan 0.000 0.519 46 D N 1.251 121.683 120.400 0.053 0.000 2.423 46 D HA 0.397 5.035 4.640 -0.003 0.000 0.238 46 D C 0.685 177.017 176.300 0.053 0.000 1.142 46 D CA 0.223 54.264 54.000 0.069 0.000 0.884 46 D CB 0.731 41.607 40.800 0.126 0.000 1.199 46 D HN 0.552 nan 8.370 nan 0.000 0.438 47 E N 0.253 120.485 120.200 0.054 0.000 2.343 47 E HA 0.373 4.722 4.350 -0.003 0.000 0.269 47 E C -1.201 175.438 176.600 0.066 0.000 1.047 47 E CA -0.541 55.882 56.400 0.038 0.000 0.874 47 E CB 1.183 30.898 29.700 0.026 0.000 1.033 47 E HN 0.116 nan 8.360 nan 0.000 0.409 48 V N 5.805 125.739 119.914 0.035 0.000 2.686 48 V HA 0.334 4.452 4.120 -0.003 0.000 0.306 48 V C -1.565 174.595 176.094 0.111 0.000 1.065 48 V CA -0.795 61.528 62.300 0.039 0.000 0.894 48 V CB 1.590 33.296 31.823 -0.197 0.000 1.004 48 V HN 0.646 nan 8.190 nan 0.000 0.424 49 F N 8.132 128.072 119.950 -0.015 0.000 2.368 49 F HA 0.604 5.129 4.527 -0.004 0.000 0.362 49 F C -0.600 175.176 175.800 -0.039 0.000 1.137 49 F CA -1.186 56.804 58.000 -0.017 0.000 1.161 49 F CB 1.009 40.012 39.000 0.004 0.000 1.265 49 F HN 0.503 nan 8.300 nan 0.000 0.530 50 L N 6.979 128.409 121.223 0.345 0.000 2.309 50 L HA 0.541 4.879 4.340 -0.003 0.000 0.282 50 L C -1.537 175.387 176.870 0.090 0.000 1.036 50 L CA -0.370 54.529 54.840 0.099 0.000 0.806 50 L CB 1.384 43.471 42.059 0.047 0.000 1.220 50 L HN 0.508 nan 8.230 nan 0.000 0.429 51 L N 6.541 127.733 121.223 -0.051 0.000 2.318 51 L HA 0.451 4.790 4.340 -0.003 0.000 0.277 51 L C -0.847 175.994 176.870 -0.047 0.000 1.008 51 L CA -0.306 54.499 54.840 -0.057 0.000 0.846 51 L CB 1.339 43.313 42.059 -0.142 0.000 1.220 51 L HN 0.547 nan 8.230 nan 0.000 0.423 52 L N 3.199 124.403 121.223 -0.032 0.000 2.282 52 L HA 0.466 4.805 4.340 -0.003 0.000 0.288 52 L C -0.139 176.710 176.870 -0.034 0.000 1.033 52 L CA -0.217 54.604 54.840 -0.031 0.000 0.807 52 L CB 1.920 43.959 42.059 -0.034 0.000 1.209 52 L HN 0.513 nan 8.230 nan 0.000 0.423 53 T N 4.936 119.474 114.554 -0.027 0.000 2.758 53 T HA 0.512 4.860 4.350 -0.003 0.000 0.285 53 T C 0.025 174.715 174.700 -0.017 0.000 0.981 53 T CA -0.404 61.681 62.100 -0.024 0.000 0.965 53 T CB 0.973 69.828 68.868 -0.021 0.000 0.927 53 T HN 0.284 nan 8.240 nan 0.000 0.448 54 L N 5.207 126.417 121.223 -0.022 0.000 2.375 54 L HA 0.373 4.711 4.340 -0.003 0.000 0.268 54 L C -1.011 175.853 176.870 -0.009 0.000 1.058 54 L CA -2.529 52.301 54.840 -0.017 0.000 0.803 54 L CB 1.337 43.376 42.059 -0.034 0.000 1.212 54 L HN 0.363 nan 8.230 nan 0.000 0.451 55 P HA -0.129 nan 4.420 nan 0.000 0.222 55 P C 0.315 177.614 177.300 -0.001 0.000 1.147 55 P CA 1.104 64.207 63.100 0.004 0.000 0.790 55 P CB 0.280 31.988 31.700 0.014 0.000 0.780 56 D N -1.230 119.165 120.400 -0.007 0.000 2.340 56 D HA 0.087 4.725 4.640 -0.003 0.000 0.220 56 D C 0.335 176.629 176.300 -0.011 0.000 1.039 56 D CA 0.558 54.553 54.000 -0.008 0.000 0.866 56 D CB 0.207 41.001 40.800 -0.010 0.000 0.913 56 D HN 0.038 nan 8.370 nan 0.000 0.523 57 S N -1.679 114.013 115.700 -0.013 0.000 2.537 57 S HA 0.252 4.720 4.470 -0.003 0.000 0.270 57 S C 0.781 175.372 174.600 -0.015 0.000 1.142 57 S CA -0.424 57.768 58.200 -0.015 0.000 0.870 57 S CB 1.228 64.416 63.200 -0.019 0.000 1.112 57 S HN -0.011 nan 8.310 nan 0.000 0.466 58 S N 1.628 117.320 115.700 -0.014 0.000 2.481 58 S HA 0.060 4.528 4.470 -0.003 0.000 0.231 58 S C 0.579 175.169 174.600 -0.017 0.000 0.996 58 S CA 0.317 58.509 58.200 -0.014 0.000 0.942 58 S CB -0.260 62.932 63.200 -0.012 0.000 0.768 58 S HN 0.719 nan 8.310 nan 0.000 0.520 59 E N 1.952 122.140 120.200 -0.019 0.000 2.384 59 E HA 0.117 4.466 4.350 -0.003 0.000 0.266 59 E C -0.538 176.047 176.600 -0.025 0.000 1.012 59 E CA -0.050 56.337 56.400 -0.021 0.000 0.901 59 E CB 0.542 30.229 29.700 -0.022 0.000 0.967 59 E HN 0.437 nan 8.360 nan 0.000 0.435 60 R N 3.892 124.378 120.500 -0.023 0.000 2.312 60 R HA 0.353 4.691 4.340 -0.003 0.000 0.311 60 R C -0.379 175.908 176.300 -0.022 0.000 1.004 60 R CA -0.516 55.568 56.100 -0.026 0.000 0.902 60 R CB 0.812 31.095 30.300 -0.029 0.000 1.073 60 R HN 0.364 nan 8.270 nan 0.000 0.457 61 L N 5.511 126.714 121.223 -0.033 0.000 2.257 61 L HA 0.385 4.723 4.340 -0.003 0.000 0.290 61 L C -2.030 174.834 176.870 -0.010 0.000 1.044 61 L CA -2.176 52.639 54.840 -0.042 0.000 0.810 61 L CB 1.098 43.104 42.059 -0.089 0.000 1.193 61 L HN 0.318 nan 8.230 nan 0.000 0.425 62 P HA 0.287 nan 4.420 nan 0.000 0.285 62 P C -0.973 176.359 177.300 0.053 0.000 1.259 62 P CA -0.341 62.854 63.100 0.158 0.000 0.794 62 P CB 1.945 33.791 31.700 0.243 0.000 0.940 63 V N 1.850 121.814 119.914 0.084 0.000 2.686 63 V HA 0.583 4.702 4.120 -0.003 0.000 0.306 63 V C 0.120 176.225 176.094 0.018 0.000 1.065 63 V CA -1.097 61.196 62.300 -0.012 0.000 0.894 63 V CB 1.829 33.617 31.823 -0.058 0.000 1.004 63 V HN 0.629 nan 8.190 nan 0.000 0.424 64 A N 3.292 126.079 122.820 -0.054 0.000 2.506 64 A HA 0.755 5.074 4.320 -0.003 0.000 0.320 64 A C 0.686 178.278 177.584 0.013 0.000 1.424 64 A CA 0.312 52.313 52.037 -0.060 0.000 1.044 64 A CB -0.152 18.770 19.000 -0.131 0.000 1.140 64 A HN 1.172 nan 8.150 nan 0.000 0.538 65 G N 0.956 109.785 108.800 0.048 0.000 2.537 65 G HA2 0.522 4.480 3.960 -0.003 0.000 0.297 65 G HA3 0.522 4.480 3.960 -0.003 0.000 0.297 65 G C -0.293 174.612 174.900 0.010 0.000 1.310 65 G CA -0.625 44.514 45.100 0.065 0.000 1.027 65 G HN 0.710 nan 8.290 nan 0.000 0.505 66 K N -0.553 119.839 120.400 -0.014 0.000 2.397 66 K HA 0.468 4.787 4.320 -0.003 0.000 0.253 66 K C -0.863 175.691 176.600 -0.076 0.000 0.932 66 K CA -0.665 55.605 56.287 -0.028 0.000 0.795 66 K CB 2.206 34.702 32.500 -0.007 0.000 1.159 66 K HN 0.220 nan 8.250 nan 0.000 0.424 67 V N 6.748 126.618 119.914 -0.074 0.000 2.446 67 V HA 0.036 4.154 4.120 -0.003 0.000 0.276 67 V C 1.126 177.187 176.094 -0.055 0.000 1.030 67 V CA 0.239 62.472 62.300 -0.112 0.000 1.033 67 V CB 0.130 31.919 31.823 -0.056 0.000 0.993 67 V HN 0.747 nan 8.190 nan 0.000 0.477 68 I N 2.156 122.673 120.570 -0.088 0.000 4.070 68 I HA 0.368 4.536 4.170 -0.003 0.000 0.328 68 I C 0.409 176.673 176.117 0.244 0.000 1.298 68 I CA -0.035 61.303 61.300 0.064 0.000 1.173 68 I CB 0.347 38.415 38.000 0.113 0.000 1.051 68 I HN 0.659 nan 8.210 nan 0.000 0.409 69 W N 1.344 122.668 121.300 0.041 0.000 2.982 69 W HA 0.583 5.241 4.660 -0.003 0.000 0.344 69 W C -1.554 175.018 176.519 0.089 0.000 1.215 69 W CA -0.500 56.883 57.345 0.063 0.000 1.182 69 W CB 0.355 29.857 29.460 0.069 0.000 1.437 69 W HN -0.106 nan 8.180 nan 0.000 0.570 70 T N 0.076 114.917 114.554 0.479 0.000 2.893 70 T HA 0.735 5.084 4.350 -0.003 0.000 0.293 70 T C -0.613 174.404 174.700 0.528 0.000 1.027 70 T CA -0.444 61.867 62.100 0.352 0.000 0.988 70 T CB 2.034 71.021 68.868 0.198 0.000 1.043 70 T HN 0.753 nan 8.240 nan 0.000 0.461 71 T N 0.666 115.527 114.554 0.511 0.000 2.886 71 T HA 0.754 5.102 4.350 -0.003 0.000 0.292 71 T C -3.006 171.861 174.700 0.277 0.000 1.012 71 T CA -1.810 60.530 62.100 0.400 0.000 0.982 71 T CB 1.730 70.867 68.868 0.448 0.000 1.018 71 T HN 0.581 nan 8.240 nan 0.000 0.451 72 P HA 0.474 nan 4.420 nan 0.000 0.276 72 P C 0.034 177.410 177.300 0.128 0.000 1.261 72 P CA -0.473 62.708 63.100 0.135 0.000 0.800 72 P CB 0.439 32.195 31.700 0.093 0.000 1.066 81 A N -0.420 122.517 122.820 0.194 0.000 2.531 81 A HA 0.627 4.945 4.320 -0.003 0.000 0.236 81 A C 0.903 178.621 177.584 0.223 0.000 1.062 81 A CA 1.233 53.392 52.037 0.204 0.000 0.760 81 A CB -0.250 18.825 19.000 0.125 0.000 0.995 81 A HN 2.706 nan 8.150 nan 0.000 0.501 82 G N -0.115 108.832 108.800 0.246 0.000 2.427 82 G HA2 0.558 4.517 3.960 -0.003 0.000 0.306 82 G HA3 0.558 4.517 3.960 -0.003 0.000 0.306 82 G C -0.953 173.893 174.900 -0.091 0.000 1.280 82 G CA -0.104 44.957 45.100 -0.065 0.000 0.837 82 G HN 1.673 nan 8.290 nan 0.000 0.482 83 I N -2.296 117.959 120.570 -0.525 0.000 2.769 83 I HA 0.834 5.002 4.170 -0.003 0.000 0.298 83 I C 0.180 175.698 176.117 -0.997 0.000 1.128 83 I CA -1.285 59.667 61.300 -0.579 0.000 1.031 83 I CB 2.342 40.093 38.000 -0.414 0.000 1.235 83 I HN 0.845 nan 8.210 nan 0.000 0.423 84 G N 3.733 111.590 108.800 -1.571 0.000 2.353 84 G HA2 0.554 4.513 3.960 -0.003 0.000 0.284 84 G HA3 0.554 4.513 3.960 -0.003 0.000 0.284 84 G C -0.770 173.700 174.900 -0.716 0.000 1.172 84 G CA -0.458 43.747 45.100 -1.491 0.000 0.854 84 G HN 0.477 nan 8.290 nan 0.000 0.485 85 V N 2.679 122.316 119.914 -0.462 0.000 2.448 85 V HA 0.329 4.447 4.120 -0.003 0.000 0.295 85 V C 0.092 175.991 176.094 -0.324 0.000 1.025 85 V CA -0.736 61.375 62.300 -0.314 0.000 0.859 85 V CB 1.494 33.181 31.823 -0.227 0.000 0.988 85 V HN 0.852 nan 8.190 nan 0.000 0.431 86 Q N 3.498 123.163 119.800 -0.226 0.000 2.256 86 Q HA 0.478 4.816 4.340 -0.003 0.000 0.254 86 Q C -1.164 174.783 176.000 -0.087 0.000 0.916 86 Q CA -0.600 55.062 55.803 -0.235 0.000 0.932 86 Q CB 0.893 29.569 28.738 -0.103 0.000 1.207 86 Q HN 0.569 nan 8.270 nan 0.000 0.426 87 F N 4.867 124.805 119.950 -0.020 0.000 2.459 87 F HA 0.297 4.823 4.527 -0.002 0.000 0.346 87 F C -1.697 174.096 175.800 -0.011 0.000 1.128 87 F CA -2.575 55.418 58.000 -0.012 0.000 1.268 87 F CB -0.299 38.705 39.000 0.008 0.000 1.161 87 F HN 0.489 nan 8.300 nan 0.000 0.583 88 P HA 0.037 nan 4.420 nan 0.000 0.269 88 P C 0.027 177.379 177.300 0.088 0.000 1.209 88 P CA -0.131 63.025 63.100 0.092 0.000 0.776 88 P CB 0.664 32.392 31.700 0.046 0.000 0.876 89 D N 0.420 120.854 120.400 0.057 0.000 2.363 89 D HA 0.018 4.656 4.640 -0.003 0.000 0.220 89 D C 1.174 177.497 176.300 0.037 0.000 0.994 89 D CA 0.307 54.337 54.000 0.050 0.000 0.890 89 D CB -0.509 40.313 40.800 0.036 0.000 0.906 89 D HN 0.401 nan 8.370 nan 0.000 0.530 90 G N 0.663 109.479 108.800 0.027 0.000 2.606 90 G HA2 0.345 4.304 3.960 -0.003 0.000 0.262 90 G HA3 0.345 4.304 3.960 -0.003 0.000 0.262 90 G C -1.578 173.327 174.900 0.009 0.000 1.394 90 G CA -1.053 44.056 45.100 0.015 0.000 1.044 90 G HN -0.118 nan 8.290 nan 0.000 0.553 91 P HA -0.134 nan 4.420 nan 0.000 0.218 91 P C 1.426 178.711 177.300 -0.024 0.000 1.148 91 P CA 1.667 64.761 63.100 -0.010 0.000 0.822 91 P CB 0.005 31.697 31.700 -0.012 0.000 0.784 92 E N 0.027 120.209 120.200 -0.029 0.000 2.085 92 E HA -0.148 4.200 4.350 -0.003 0.000 0.194 92 E C 2.344 178.903 176.600 -0.068 0.000 0.994 92 E CA 1.661 58.032 56.400 -0.049 0.000 0.801 92 E CB -1.582 28.090 29.700 -0.046 0.000 0.743 92 E HN 0.196 nan 8.360 nan 0.000 0.453 93 G N 1.085 109.865 108.800 -0.033 0.000 2.403 93 G HA2 -0.217 3.742 3.960 -0.003 0.000 0.216 93 G HA3 -0.217 3.742 3.960 -0.003 0.000 0.216 93 G C 1.366 176.238 174.900 -0.046 0.000 1.154 93 G CA 0.573 45.656 45.100 -0.028 0.000 0.784 93 G HN 0.276 nan 8.290 nan 0.000 0.538 94 E N 0.661 120.855 120.200 -0.010 0.000 2.110 94 E HA -0.019 4.330 4.350 -0.003 0.000 0.193 94 E C 2.888 179.464 176.600 -0.039 0.000 0.988 94 E CA 0.659 57.061 56.400 0.003 0.000 0.804 94 E CB -0.157 29.550 29.700 0.011 0.000 0.745 94 E HN 0.394 nan 8.360 nan 0.000 0.458 95 A N 0.992 123.771 122.820 -0.068 0.000 1.883 95 A HA -0.193 4.126 4.320 -0.003 0.000 0.217 95 A C 2.514 180.014 177.584 -0.139 0.000 1.186 95 A CA 1.506 53.490 52.037 -0.088 0.000 0.624 95 A CB -0.778 18.171 19.000 -0.084 0.000 0.822 95 A HN 0.137 nan 8.150 nan 0.000 0.444 96 V N -0.100 119.674 119.914 -0.233 0.000 2.358 96 V HA -0.218 3.900 4.120 -0.003 0.000 0.246 96 V C 2.648 178.565 176.094 -0.295 0.000 1.047 96 V CA 2.146 64.234 62.300 -0.354 0.000 1.035 96 V CB -0.809 30.614 31.823 -0.665 0.000 0.658 96 V HN 0.645 nan 8.190 nan 0.000 0.452 97 R N 0.438 120.829 120.500 -0.182 0.000 2.081 97 R HA -0.174 4.164 4.340 -0.003 0.000 0.235 97 R C 2.209 178.480 176.300 -0.048 0.000 1.131 97 R CA 1.903 58.017 56.100 0.023 0.000 0.960 97 R CB -0.270 30.162 30.300 0.221 0.000 0.856 97 R HN 0.524 nan 8.270 nan 0.000 0.436 98 N N 0.974 119.648 118.700 -0.045 0.000 2.166 98 N HA -0.157 4.582 4.740 -0.003 0.000 0.186 98 N C 1.528 176.995 175.510 -0.071 0.000 1.019 98 N CA 1.373 54.398 53.050 -0.042 0.000 0.856 98 N CB -0.148 38.322 38.487 -0.029 0.000 0.993 98 N HN 0.292 nan 8.380 nan 0.000 0.426 99 K N 0.544 120.886 120.400 -0.098 0.000 2.057 99 K HA 0.050 4.369 4.320 -0.003 0.000 0.206 99 K C 2.084 178.612 176.600 -0.122 0.000 1.050 99 K CA 0.700 56.928 56.287 -0.097 0.000 0.935 99 K CB -0.103 32.335 32.500 -0.103 0.000 0.715 99 K HN 0.127 nan 8.250 nan 0.000 0.439 100 I N 1.387 121.844 120.570 -0.188 0.000 2.179 100 I HA -0.276 3.892 4.170 -0.003 0.000 0.242 100 I C 2.208 178.174 176.117 -0.251 0.000 1.088 100 I CA 1.352 62.484 61.300 -0.280 0.000 1.357 100 I CB -0.193 37.489 38.000 -0.531 0.000 1.051 100 I HN 0.214 nan 8.210 nan 0.000 0.409 101 E N 0.106 120.184 120.200 -0.204 0.000 2.150 101 E HA -0.168 4.180 4.350 -0.003 0.000 0.193 101 E C 2.177 178.757 176.600 -0.034 0.000 0.985 101 E CA 1.589 57.937 56.400 -0.087 0.000 0.814 101 E CB -0.184 29.508 29.700 -0.012 0.000 0.752 101 E HN 0.477 nan 8.360 nan 0.000 0.466 102 T N 1.718 116.247 114.554 -0.042 0.000 2.777 102 T HA -0.082 4.266 4.350 -0.003 0.000 0.266 102 T C 2.021 176.711 174.700 -0.015 0.000 1.040 102 T CA 0.698 62.785 62.100 -0.021 0.000 1.141 102 T CB -0.095 68.757 68.868 -0.026 0.000 0.868 102 T HN 0.084 nan 8.240 nan 0.000 0.444 103 L N 0.362 121.566 121.223 -0.031 0.000 2.056 103 L HA 0.033 4.372 4.340 -0.003 0.000 0.207 103 L C 2.304 179.181 176.870 0.012 0.000 1.078 103 L CA 1.031 55.863 54.840 -0.014 0.000 0.749 103 L CB -0.447 41.596 42.059 -0.027 0.000 0.901 103 L HN 0.262 nan 8.230 nan 0.000 0.433 104 L N -0.535 120.699 121.223 0.019 0.000 2.291 104 L HA 0.005 4.343 4.340 -0.003 0.000 0.214 104 L C 1.654 178.572 176.870 0.081 0.000 1.120 104 L CA -0.188 54.702 54.840 0.083 0.000 0.799 104 L CB -0.615 41.527 42.059 0.138 0.000 0.925 104 L HN 0.168 nan 8.230 nan 0.000 0.446 105 A N 0.000 122.851 122.820 0.051 0.000 2.254 105 A HA 0.000 4.318 4.320 -0.003 0.000 0.244 105 A CA 0.000 52.065 52.037 0.046 0.000 0.836 105 A CB 0.000 19.020 19.000 0.033 0.000 0.831 105 A HN 0.000 nan 8.150 nan 0.000 0.486