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 3dsg_1_C DATA FIRST_RESID 8 DATA SEQUENCE QGILSLALKD KAALYSAYXP FVKSGGIFVP TPKRYXLGDE VFLLLTLPDS DATA SEQUENCE SERLPVAGKV VWTTPAXXXX XRAAGIGVQF PDGPEGEAVR NKIETLLAG 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 8 Q HA 0.000 nan 4.340 nan 0.000 0.214 8 Q C 0.000 176.010 176.000 0.017 0.000 1.003 8 Q CA 0.000 55.795 55.803 -0.014 0.000 1.022 8 Q CB 0.000 28.739 28.738 0.001 0.000 1.108 9 G N 1.895 110.702 108.800 0.012 0.000 2.698 9 G HA2 -0.261 3.699 3.960 0.001 0.000 0.233 9 G HA3 -0.261 3.699 3.960 0.001 0.000 0.233 9 G C -0.345 174.586 174.900 0.051 0.000 1.352 9 G CA -0.242 44.859 45.100 0.001 0.000 0.879 9 G HN 0.112 nan 8.290 nan 0.000 0.567 10 I N 0.235 120.838 120.570 0.054 0.000 2.342 10 I HA 0.401 4.572 4.170 0.001 0.000 0.291 10 I C 0.274 176.481 176.117 0.149 0.000 1.010 10 I CA -0.585 60.805 61.300 0.150 0.000 1.308 10 I CB 1.381 39.465 38.000 0.140 0.000 1.400 10 I HN 0.497 nan 8.210 nan 0.000 0.488 11 L N 7.921 129.255 121.223 0.185 0.000 2.257 11 L HA 0.426 4.767 4.340 0.001 0.000 0.290 11 L C 0.058 176.973 176.870 0.076 0.000 1.044 11 L CA 0.265 55.175 54.840 0.116 0.000 0.810 11 L CB 0.682 42.802 42.059 0.102 0.000 1.193 11 L HN 0.665 nan 8.230 nan 0.000 0.425 12 S N 4.737 120.471 115.700 0.056 0.000 2.621 12 S HA 0.868 5.339 4.470 0.001 0.000 0.302 12 S C -0.867 173.743 174.600 0.015 0.000 1.093 12 S CA -0.867 57.354 58.200 0.034 0.000 1.017 12 S CB 2.182 65.408 63.200 0.044 0.000 1.077 12 S HN 0.582 nan 8.310 nan 0.000 0.517 13 L N 1.147 122.375 121.223 0.008 0.000 2.596 13 L HA 0.730 5.071 4.340 0.001 0.000 0.265 13 L C -0.937 175.940 176.870 0.013 0.000 0.962 13 L CA -0.357 54.490 54.840 0.011 0.000 0.891 13 L CB 1.303 43.366 42.059 0.007 0.000 1.248 13 L HN 1.040 nan 8.230 nan 0.000 0.410 14 A N 6.086 128.918 122.820 0.020 0.000 2.258 14 A HA 0.770 5.090 4.320 0.001 0.000 0.316 14 A C -1.069 176.531 177.584 0.028 0.000 1.279 14 A CA -0.384 51.665 52.037 0.020 0.000 0.876 14 A CB 0.404 19.415 19.000 0.019 0.000 1.170 14 A HN 0.679 nan 8.150 nan 0.000 0.520 15 L N 3.582 124.822 121.223 0.028 0.000 2.264 15 L HA 0.317 4.658 4.340 0.001 0.000 0.287 15 L C 1.578 178.467 176.870 0.031 0.000 1.039 15 L CA -0.486 54.377 54.840 0.038 0.000 0.829 15 L CB 1.267 43.355 42.059 0.048 0.000 1.211 15 L HN 0.989 nan 8.230 nan 0.000 0.427 16 K N 1.786 122.206 120.400 0.033 0.000 2.074 16 K HA -0.164 4.156 4.320 0.001 0.000 0.209 16 K C -0.012 176.603 176.600 0.025 0.000 1.048 16 K CA 1.838 58.141 56.287 0.027 0.000 0.926 16 K CB 0.258 32.775 32.500 0.027 0.000 0.713 16 K HN 0.887 nan 8.250 nan 0.000 0.444 17 D N -3.139 117.280 120.400 0.031 0.000 2.626 17 D HA 0.147 4.787 4.640 0.001 0.000 0.278 17 D C -0.157 176.166 176.300 0.038 0.000 1.211 17 D CA -0.835 53.181 54.000 0.027 0.000 0.903 17 D CB 0.833 41.647 40.800 0.023 0.000 1.408 17 D HN -0.234 nan 8.370 nan 0.000 0.454 18 K N -0.311 120.108 120.400 0.031 0.000 2.209 18 K HA -0.040 4.281 4.320 0.001 0.000 0.204 18 K C 1.892 178.537 176.600 0.075 0.000 1.048 18 K CA 1.255 57.569 56.287 0.045 0.000 0.940 18 K CB -0.294 32.220 32.500 0.024 0.000 0.729 18 K HN 0.470 nan 8.250 nan 0.000 0.451 19 A N 1.650 124.499 122.820 0.049 0.000 1.883 19 A HA -0.194 4.126 4.320 0.001 0.000 0.217 19 A C 2.379 180.047 177.584 0.140 0.000 1.186 19 A CA 2.098 54.175 52.037 0.066 0.000 0.624 19 A CB -0.714 18.308 19.000 0.036 0.000 0.822 19 A HN 0.346 nan 8.150 nan 0.000 0.444 20 A N -0.976 121.908 122.820 0.107 0.000 1.929 20 A HA 0.107 4.427 4.320 0.001 0.000 0.216 20 A C 2.103 179.768 177.584 0.134 0.000 1.176 20 A CA 1.527 53.631 52.037 0.113 0.000 0.628 20 A CB -0.570 18.481 19.000 0.086 0.000 0.816 20 A HN 0.617 nan 8.150 nan 0.000 0.444 21 L N -1.240 120.057 121.223 0.123 0.000 1.989 21 L HA -0.188 4.153 4.340 0.001 0.000 0.211 21 L C 2.319 179.299 176.870 0.183 0.000 1.071 21 L CA 2.593 57.506 54.840 0.123 0.000 0.749 21 L CB -1.104 41.000 42.059 0.075 0.000 0.890 21 L HN 0.540 nan 8.230 nan 0.000 0.431 22 Y N -0.672 119.673 120.300 0.074 0.000 2.165 22 Y HA -0.293 4.258 4.550 0.000 0.000 0.286 22 Y C 2.901 178.867 175.900 0.110 0.000 1.155 22 Y CA 2.105 60.262 58.100 0.095 0.000 1.164 22 Y CB -0.570 37.928 38.460 0.062 0.000 0.978 22 Y HN 0.342 nan 8.280 nan 0.000 0.513 23 S N -0.373 115.474 115.700 0.244 0.000 2.368 23 S HA -0.183 4.288 4.470 0.001 0.000 0.225 23 S C 2.155 176.802 174.600 0.079 0.000 1.030 23 S CA 1.276 59.563 58.200 0.146 0.000 0.999 23 S CB -0.732 62.575 63.200 0.179 0.000 0.844 23 S HN 0.641 nan 8.310 nan 0.000 0.459 24 A N -0.618 122.282 122.820 0.132 0.000 1.975 24 A HA 0.209 4.530 4.320 0.001 0.000 0.215 24 A C 1.088 178.766 177.584 0.156 0.000 1.170 24 A CA 0.204 52.344 52.037 0.172 0.000 0.656 24 A CB -0.606 18.509 19.000 0.192 0.000 0.821 24 A HN 0.674 nan 8.150 nan 0.000 0.449 28 F N 1.297 121.059 119.950 -0.314 0.000 2.604 28 F HA 0.322 4.848 4.527 -0.001 0.000 0.298 28 F C 0.467 176.129 175.800 -0.229 0.000 1.131 28 F CA -0.422 57.437 58.000 -0.234 0.000 1.457 28 F CB -0.850 38.016 39.000 -0.223 0.000 1.095 28 F HN -0.331 nan 8.300 nan 0.000 0.574 29 V N 2.432 121.934 119.914 -0.688 0.000 2.614 29 V HA 0.043 4.164 4.120 0.001 0.000 0.291 29 V C 0.464 176.386 176.094 -0.286 0.000 1.049 29 V CA -1.132 60.888 62.300 -0.466 0.000 1.038 29 V CB 0.667 32.119 31.823 -0.618 0.000 0.980 29 V HN 0.179 nan 8.190 nan 0.000 0.481 30 K N 2.831 123.132 120.400 -0.165 0.000 2.436 30 K HA 0.164 4.485 4.320 0.001 0.000 0.275 30 K C 1.029 177.555 176.600 -0.123 0.000 0.999 30 K CA 0.708 56.930 56.287 -0.109 0.000 0.980 30 K CB 0.164 32.629 32.500 -0.058 0.000 0.919 30 K HN 0.876 nan 8.250 nan 0.000 0.484 31 S N 0.180 115.839 115.700 -0.069 0.000 3.146 31 S HA -0.205 4.266 4.470 0.001 0.000 0.285 31 S C 0.547 175.111 174.600 -0.060 0.000 1.293 31 S CA 0.719 58.906 58.200 -0.021 0.000 1.137 31 S CB -2.144 61.068 63.200 0.021 0.000 1.357 31 S HN 1.321 nan 8.310 nan 0.000 0.678 32 G N -0.254 108.401 108.800 -0.243 0.000 2.854 32 G HA2 0.387 4.348 3.960 0.001 0.000 0.686 32 G HA3 0.387 4.348 3.960 0.001 0.000 0.686 32 G C 0.067 174.160 174.900 -1.344 0.000 1.202 32 G CA -0.159 44.637 45.100 -0.508 0.000 0.878 32 G HN 1.456 nan 8.290 nan 0.000 0.583 33 G N -0.395 107.647 108.800 -1.263 0.000 3.251 33 G HA2 1.002 4.963 3.960 0.001 0.000 0.248 33 G HA3 1.002 4.963 3.960 0.001 0.000 0.248 33 G C -0.552 173.948 174.900 -0.666 0.000 1.320 33 G CA -0.281 44.167 45.100 -1.087 0.000 0.982 33 G HN 1.924 nan 8.290 nan 0.000 0.575 34 I N -1.318 119.109 120.570 -0.239 0.000 2.661 34 I HA 0.315 4.486 4.170 0.001 0.000 0.290 34 I C -2.028 174.139 176.117 0.082 0.000 1.734 34 I CA -0.823 60.500 61.300 0.037 0.000 1.018 34 I CB 1.549 39.708 38.000 0.264 0.000 1.532 34 I HN 0.513 nan 8.210 nan 0.000 0.488 35 F N 8.071 128.014 119.950 -0.011 0.000 2.420 35 F HA 0.623 5.151 4.527 0.001 0.000 0.352 35 F C -0.748 175.077 175.800 0.041 0.000 1.108 35 F CA -0.131 57.885 58.000 0.027 0.000 1.162 35 F CB 1.117 40.145 39.000 0.045 0.000 1.118 35 F HN 0.116 nan 8.300 nan 0.000 0.510 36 V N 7.801 127.332 119.914 -0.639 0.000 2.376 36 V HA 0.328 4.449 4.120 0.001 0.000 0.287 36 V C -2.267 173.448 176.094 -0.631 0.000 1.015 36 V CA -2.043 60.002 62.300 -0.425 0.000 0.834 36 V CB 1.167 32.835 31.823 -0.258 0.000 1.001 36 V HN 0.603 nan 8.190 nan 0.000 0.428 37 P HA 0.360 nan 4.420 nan 0.000 0.271 37 P C -0.232 177.018 177.300 -0.084 0.000 1.216 37 P CA 0.264 63.286 63.100 -0.129 0.000 0.771 37 P CB 0.835 32.574 31.700 0.065 0.000 0.864 38 T N 2.835 117.363 114.554 -0.043 0.000 3.486 38 T HA 0.347 4.698 4.350 0.001 0.000 0.375 38 T C -2.675 172.057 174.700 0.053 0.000 1.459 38 T CA -0.916 61.196 62.100 0.019 0.000 1.151 38 T CB 1.158 70.065 68.868 0.064 0.000 1.336 38 T HN 0.175 nan 8.240 nan 0.000 0.477 39 P HA 0.290 nan 4.420 nan 0.000 0.262 39 P C 0.182 177.518 177.300 0.061 0.000 1.304 39 P CA -0.227 62.907 63.100 0.058 0.000 0.859 39 P CB 0.222 31.948 31.700 0.044 0.000 1.310 40 K N 0.759 121.214 120.400 0.092 0.000 2.156 40 K HA 0.241 4.562 4.320 0.001 0.000 0.242 40 K C 0.486 177.133 176.600 0.078 0.000 1.033 40 K CA -0.224 56.093 56.287 0.050 0.000 0.878 40 K CB 0.694 33.212 32.500 0.030 0.000 1.057 40 K HN -0.041 nan 8.250 nan 0.000 0.505 41 R N 1.391 121.867 120.500 -0.040 0.000 2.393 41 R HA 0.294 4.634 4.340 0.001 0.000 0.315 41 R C -1.109 175.131 176.300 -0.101 0.000 0.952 41 R CA -0.435 55.660 56.100 -0.007 0.000 0.842 41 R CB 0.828 31.109 30.300 -0.032 0.000 1.163 41 R HN 0.493 nan 8.270 nan 0.000 0.450 45 G N 1.025 109.861 108.800 0.060 0.000 2.225 45 G HA2 -0.219 3.742 3.960 0.001 0.000 0.254 45 G HA3 -0.219 3.742 3.960 0.001 0.000 0.254 45 G C 0.224 175.162 174.900 0.063 0.000 0.988 45 G CA 0.217 45.351 45.100 0.055 0.000 0.625 45 G HN 0.570 nan 8.290 nan 0.000 0.527 46 D N 1.226 121.675 120.400 0.082 0.000 2.443 46 D HA 0.386 5.027 4.640 0.001 0.000 0.234 46 D C 0.731 177.090 176.300 0.097 0.000 1.172 46 D CA 0.462 54.525 54.000 0.105 0.000 0.878 46 D CB 0.451 41.354 40.800 0.172 0.000 1.204 46 D HN 0.305 nan 8.370 nan 0.000 0.453 47 E N 0.082 120.344 120.200 0.102 0.000 2.259 47 E HA 0.349 4.699 4.350 0.001 0.000 0.281 47 E C -0.879 175.806 176.600 0.141 0.000 1.037 47 E CA -0.339 56.122 56.400 0.101 0.000 0.854 47 E CB 1.052 30.808 29.700 0.092 0.000 1.051 47 E HN 0.016 nan 8.360 nan 0.000 0.409 48 V N 4.850 124.832 119.914 0.113 0.000 2.540 48 V HA 0.335 4.456 4.120 0.001 0.000 0.302 48 V C -0.748 175.429 176.094 0.137 0.000 1.035 48 V CA -0.891 61.483 62.300 0.123 0.000 0.873 48 V CB 1.326 33.133 31.823 -0.025 0.000 0.992 48 V HN 0.616 nan 8.190 nan 0.000 0.428 49 F N 6.295 126.271 119.950 0.043 0.000 2.404 49 F HA 0.671 5.200 4.527 0.002 0.000 0.358 49 F C -0.516 175.289 175.800 0.008 0.000 1.120 49 F CA -0.404 57.609 58.000 0.022 0.000 1.144 49 F CB 1.006 40.020 39.000 0.023 0.000 1.133 49 F HN 0.432 nan 8.300 nan 0.000 0.495 50 L N 7.570 128.573 121.223 -0.367 0.000 2.356 50 L HA 0.534 4.875 4.340 0.001 0.000 0.277 50 L C -1.902 174.771 176.870 -0.329 0.000 0.996 50 L CA -0.774 53.937 54.840 -0.216 0.000 0.822 50 L CB 1.475 43.440 42.059 -0.157 0.000 1.256 50 L HN 0.558 nan 8.230 nan 0.000 0.413 51 L N 5.561 126.716 121.223 -0.112 0.000 2.257 51 L HA 0.514 4.855 4.340 0.001 0.000 0.290 51 L C -0.943 175.889 176.870 -0.063 0.000 1.044 51 L CA -0.034 54.766 54.840 -0.067 0.000 0.810 51 L CB 1.184 43.279 42.059 0.059 0.000 1.193 51 L HN 0.655 nan 8.230 nan 0.000 0.425 52 L N 4.322 125.491 121.223 -0.089 0.000 2.325 52 L HA 0.572 4.913 4.340 0.001 0.000 0.281 52 L C -0.347 176.493 176.870 -0.050 0.000 1.004 52 L CA 0.080 54.879 54.840 -0.069 0.000 0.823 52 L CB 1.667 43.664 42.059 -0.102 0.000 1.236 52 L HN 0.584 nan 8.230 nan 0.000 0.415 53 T N 6.192 120.732 114.554 -0.024 0.000 2.753 53 T HA 0.483 4.834 4.350 0.001 0.000 0.297 53 T C 0.224 174.917 174.700 -0.011 0.000 0.981 53 T CA -0.411 61.679 62.100 -0.017 0.000 0.956 53 T CB 0.223 69.088 68.868 -0.005 0.000 0.936 53 T HN 0.434 nan 8.240 nan 0.000 0.463 54 L N 4.833 126.044 121.223 -0.020 0.000 2.426 54 L HA 0.286 4.627 4.340 0.001 0.000 0.271 54 L C -1.994 174.871 176.870 -0.007 0.000 1.169 54 L CA -2.174 52.656 54.840 -0.017 0.000 0.836 54 L CB -0.193 41.846 42.059 -0.033 0.000 1.112 54 L HN 0.283 nan 8.230 nan 0.000 0.465 55 P HA -0.081 nan 4.420 nan 0.000 0.264 55 P C -0.113 177.186 177.300 -0.001 0.000 1.183 55 P CA 0.049 63.153 63.100 0.005 0.000 0.763 55 P CB 0.239 31.946 31.700 0.011 0.000 0.807 56 D N 0.553 120.953 120.400 0.001 0.000 2.713 56 D HA -0.223 4.418 4.640 0.001 0.000 0.231 56 D C -0.759 175.538 176.300 -0.006 0.000 1.173 56 D CA 0.715 54.714 54.000 -0.001 0.000 0.628 56 D CB -1.163 39.637 40.800 -0.000 0.000 1.033 56 D HN 0.224 nan 8.370 nan 0.000 0.419 57 S N -0.951 114.744 115.700 -0.008 0.000 2.617 57 S HA 0.474 4.945 4.470 0.001 0.000 0.283 57 S C 1.108 175.702 174.600 -0.009 0.000 1.189 57 S CA 0.010 58.203 58.200 -0.012 0.000 1.036 57 S CB 1.568 64.757 63.200 -0.018 0.000 1.014 57 S HN 0.396 nan 8.310 nan 0.000 0.522 58 S N 1.543 117.237 115.700 -0.010 0.000 2.572 58 S HA 0.249 4.720 4.470 0.001 0.000 0.228 58 S C 0.076 174.671 174.600 -0.008 0.000 0.963 58 S CA -0.546 57.649 58.200 -0.007 0.000 0.939 58 S CB -0.386 62.810 63.200 -0.006 0.000 0.804 58 S HN 0.800 nan 8.310 nan 0.000 0.480 59 E N 0.872 121.064 120.200 -0.013 0.000 2.312 59 E HA 0.529 4.880 4.350 0.001 0.000 0.267 59 E C -1.212 175.376 176.600 -0.020 0.000 0.894 59 E CA -1.246 55.144 56.400 -0.015 0.000 0.773 59 E CB 1.405 31.093 29.700 -0.019 0.000 1.241 59 E HN 0.116 nan 8.360 nan 0.000 0.432 60 R N 2.463 122.953 120.500 -0.018 0.000 2.310 60 R HA 0.374 4.715 4.340 0.001 0.000 0.324 60 R C -0.675 175.600 176.300 -0.041 0.000 0.955 60 R CA -0.641 55.446 56.100 -0.022 0.000 0.830 60 R CB 1.077 31.376 30.300 -0.001 0.000 1.154 60 R HN 0.462 nan 8.270 nan 0.000 0.458 61 L N 5.531 126.710 121.223 -0.074 0.000 2.259 61 L HA 0.372 4.713 4.340 0.001 0.000 0.288 61 L C -1.985 174.778 176.870 -0.178 0.000 1.051 61 L CA -2.057 52.712 54.840 -0.117 0.000 0.824 61 L CB 0.778 42.752 42.059 -0.142 0.000 1.206 61 L HN 0.277 nan 8.230 nan 0.000 0.429 62 P HA 0.136 nan 4.420 nan 0.000 0.285 62 P C -0.835 176.232 177.300 -0.389 0.000 1.259 62 P CA -0.243 62.655 63.100 -0.337 0.000 0.794 62 P CB 2.342 33.919 31.700 -0.204 0.000 0.940 63 V N 2.695 122.301 119.914 -0.514 0.000 2.482 63 V HA 0.644 4.764 4.120 0.001 0.000 0.295 63 V C -0.211 175.648 176.094 -0.392 0.000 1.026 63 V CA -0.878 61.184 62.300 -0.398 0.000 0.856 63 V CB 1.163 32.754 31.823 -0.388 0.000 1.001 63 V HN 0.646 nan 8.190 nan 0.000 0.424 64 A N 5.616 128.294 122.820 -0.237 0.000 2.915 64 A HA 0.721 5.042 4.320 0.001 0.000 0.292 64 A C 0.746 178.314 177.584 -0.027 0.000 1.632 64 A CA 0.461 52.443 52.037 -0.091 0.000 1.337 64 A CB -0.775 18.219 19.000 -0.011 0.000 1.111 64 A HN 1.480 nan 8.150 nan 0.000 0.569 65 G N 0.695 109.486 108.800 -0.015 0.000 2.552 65 G HA2 0.551 4.512 3.960 0.001 0.000 0.318 65 G HA3 0.551 4.512 3.960 0.001 0.000 0.318 65 G C -0.372 174.553 174.900 0.041 0.000 1.240 65 G CA -0.713 44.410 45.100 0.039 0.000 1.002 65 G HN 0.691 nan 8.290 nan 0.000 0.493 66 K N -0.532 119.893 120.400 0.042 0.000 2.378 66 K HA 0.508 4.829 4.320 0.001 0.000 0.252 66 K C -0.966 175.645 176.600 0.019 0.000 0.931 66 K CA -0.668 55.640 56.287 0.035 0.000 0.794 66 K CB 2.212 34.736 32.500 0.040 0.000 1.181 66 K HN 0.210 nan 8.250 nan 0.000 0.425 67 V N 5.270 125.195 119.914 0.018 0.000 2.439 67 V HA 0.019 4.140 4.120 0.001 0.000 0.271 67 V C 0.993 177.121 176.094 0.056 0.000 1.040 67 V CA -0.107 62.199 62.300 0.009 0.000 1.002 67 V CB 0.693 32.513 31.823 -0.005 0.000 1.000 67 V HN 0.730 nan 8.190 nan 0.000 0.477 68 V N 1.751 121.720 119.914 0.092 0.000 3.528 68 V HA 0.470 4.591 4.120 0.001 0.000 0.294 68 V C -0.021 176.254 176.094 0.303 0.000 1.404 68 V CA -0.169 62.218 62.300 0.144 0.000 1.065 68 V CB 0.301 32.178 31.823 0.090 0.000 0.904 68 V HN 0.822 nan 8.190 nan 0.000 0.435 69 W N 1.347 122.666 121.300 0.032 0.000 4.071 69 W HA 0.491 5.153 4.660 0.003 0.000 0.274 69 W C -1.584 174.985 176.519 0.083 0.000 1.278 69 W CA 0.236 57.621 57.345 0.067 0.000 1.258 69 W CB 1.499 31.017 29.460 0.097 0.000 1.236 69 W HN 0.153 nan 8.180 nan 0.000 0.530 70 T N 1.567 115.883 114.554 -0.397 0.000 2.912 70 T HA 0.801 5.152 4.350 0.001 0.000 0.288 70 T C -0.752 173.723 174.700 -0.375 0.000 1.030 70 T CA -0.427 61.515 62.100 -0.264 0.000 1.020 70 T CB 2.211 70.989 68.868 -0.150 0.000 1.056 70 T HN 0.256 nan 8.240 nan 0.000 0.480 71 T N 3.397 117.914 114.554 -0.061 0.000 3.078 71 T HA 0.369 4.720 4.350 0.001 0.000 0.328 71 T C -2.217 172.525 174.700 0.070 0.000 0.987 71 T CA -1.054 61.054 62.100 0.014 0.000 1.049 71 T CB 1.586 70.547 68.868 0.155 0.000 1.011 71 T HN 0.474 nan 8.240 nan 0.000 0.463 72 P HA 0.147 nan 4.420 nan 0.000 0.234 72 P C 0.424 177.748 177.300 0.041 0.000 1.162 72 P CA 0.716 63.827 63.100 0.019 0.000 0.759 72 P CB -0.190 31.507 31.700 -0.006 0.000 0.813 80 A N 0.829 123.715 122.820 0.110 0.000 2.287 80 A HA 0.709 5.030 4.320 0.001 0.000 0.273 80 A C -0.061 177.684 177.584 0.267 0.000 1.091 80 A CA 0.153 52.294 52.037 0.174 0.000 0.817 80 A CB 0.532 19.649 19.000 0.195 0.000 1.069 80 A HN 0.780 nan 8.150 nan 0.000 0.492 81 A N -0.339 122.606 122.820 0.208 0.000 2.466 81 A HA 0.599 4.920 4.320 0.001 0.000 0.238 81 A C 0.941 178.664 177.584 0.232 0.000 1.074 81 A CA 0.837 52.994 52.037 0.200 0.000 0.774 81 A CB -0.337 18.731 19.000 0.112 0.000 1.015 81 A HN 2.746 nan 8.150 nan 0.000 0.498 82 G N -0.668 108.229 108.800 0.161 0.000 2.320 82 G HA2 0.457 4.418 3.960 0.001 0.000 0.274 82 G HA3 0.457 4.418 3.960 0.001 0.000 0.274 82 G C -0.788 173.980 174.900 -0.220 0.000 1.324 82 G CA -0.279 44.728 45.100 -0.156 0.000 0.957 82 G HN 2.030 nan 8.290 nan 0.000 0.481 83 I N -2.429 117.754 120.570 -0.646 0.000 2.769 83 I HA 0.826 4.997 4.170 0.001 0.000 0.298 83 I C 0.275 176.247 176.117 -0.241 0.000 1.128 83 I CA -1.018 60.108 61.300 -0.290 0.000 1.031 83 I CB 2.362 40.163 38.000 -0.332 0.000 1.235 83 I HN 1.119 nan 8.210 nan 0.000 0.423 84 G N 4.477 113.389 108.800 0.187 0.000 2.338 84 G HA2 0.531 4.492 3.960 0.001 0.000 0.295 84 G HA3 0.531 4.492 3.960 0.001 0.000 0.295 84 G C -0.534 174.393 174.900 0.045 0.000 1.132 84 G CA -0.418 44.824 45.100 0.236 0.000 0.922 84 G HN 0.501 nan 8.290 nan 0.000 0.427 85 V N 3.168 123.070 119.914 -0.021 0.000 2.334 85 V HA 0.312 4.433 4.120 0.001 0.000 0.281 85 V C 0.268 176.334 176.094 -0.047 0.000 1.016 85 V CA -0.881 61.405 62.300 -0.022 0.000 0.832 85 V CB 1.107 32.925 31.823 -0.009 0.000 0.999 85 V HN 0.838 nan 8.190 nan 0.000 0.439 86 Q N 3.660 123.428 119.800 -0.053 0.000 2.288 86 Q HA 0.403 4.744 4.340 0.001 0.000 0.254 86 Q C -0.937 175.106 176.000 0.071 0.000 0.932 86 Q CA -0.624 55.110 55.803 -0.116 0.000 0.902 86 Q CB 0.732 29.423 28.738 -0.079 0.000 1.203 86 Q HN 0.591 nan 8.270 nan 0.000 0.415 87 F N 4.676 124.597 119.950 -0.049 0.000 2.459 87 F HA 0.272 4.799 4.527 0.001 0.000 0.346 87 F C -1.685 174.097 175.800 -0.031 0.000 1.128 87 F CA -2.647 55.330 58.000 -0.039 0.000 1.268 87 F CB -0.568 38.416 39.000 -0.026 0.000 1.161 87 F HN 0.497 nan 8.300 nan 0.000 0.583 88 P HA 0.066 nan 4.420 nan 0.000 0.274 88 P C -0.788 176.561 177.300 0.082 0.000 1.246 88 P CA -0.453 62.701 63.100 0.089 0.000 0.795 88 P CB 0.597 32.325 31.700 0.047 0.000 1.006 89 D N 0.094 120.525 120.400 0.052 0.000 2.487 89 D HA 0.374 5.015 4.640 0.001 0.000 0.243 89 D C 1.247 177.565 176.300 0.030 0.000 1.154 89 D CA 1.550 55.573 54.000 0.038 0.000 0.876 89 D CB -0.282 40.533 40.800 0.027 0.000 1.161 89 D HN 0.722 nan 8.370 nan 0.000 0.478 90 G N 2.849 111.666 108.800 0.028 0.000 2.409 90 G HA2 -0.135 3.826 3.960 0.001 0.000 0.421 90 G HA3 -0.135 3.826 3.960 0.001 0.000 0.421 90 G C -2.038 172.870 174.900 0.014 0.000 1.259 90 G CA -0.588 44.523 45.100 0.018 0.000 1.011 90 G HN 0.323 nan 8.290 nan 0.000 0.497 91 P HA 0.044 nan 4.420 nan 0.000 0.215 91 P C 2.068 179.361 177.300 -0.012 0.000 1.157 91 P CA 3.315 66.414 63.100 -0.001 0.000 0.874 91 P CB -0.262 31.437 31.700 -0.003 0.000 0.790 92 E N -0.086 120.102 120.200 -0.020 0.000 2.110 92 E HA -0.110 4.241 4.350 0.001 0.000 0.193 92 E C 2.349 178.905 176.600 -0.073 0.000 0.988 92 E CA 1.629 58.002 56.400 -0.046 0.000 0.804 92 E CB -1.956 27.716 29.700 -0.047 0.000 0.745 92 E HN 0.355 nan 8.360 nan 0.000 0.458 93 G N 0.218 108.993 108.800 -0.042 0.000 2.404 93 G HA2 -0.170 3.790 3.960 0.001 0.000 0.215 93 G HA3 -0.170 3.790 3.960 0.001 0.000 0.215 93 G C 1.731 176.651 174.900 0.032 0.000 1.174 93 G CA 1.073 46.167 45.100 -0.010 0.000 0.780 93 G HN 0.528 nan 8.290 nan 0.000 0.537 94 E N 0.759 120.979 120.200 0.033 0.000 2.153 94 E HA 0.058 4.409 4.350 0.001 0.000 0.194 94 E C 2.605 179.213 176.600 0.012 0.000 0.988 94 E CA 1.246 57.670 56.400 0.041 0.000 0.811 94 E CB -0.367 29.351 29.700 0.030 0.000 0.746 94 E HN 0.307 nan 8.360 nan 0.000 0.466 95 A N -0.165 122.641 122.820 -0.023 0.000 1.902 95 A HA -0.129 4.192 4.320 0.001 0.000 0.217 95 A C 2.402 179.948 177.584 -0.064 0.000 1.181 95 A CA 1.595 53.607 52.037 -0.042 0.000 0.623 95 A CB -0.626 18.342 19.000 -0.052 0.000 0.818 95 A HN 0.198 nan 8.150 nan 0.000 0.443 96 V N -0.096 119.752 119.914 -0.111 0.000 2.358 96 V HA -0.202 3.919 4.120 0.001 0.000 0.246 96 V C 2.605 178.653 176.094 -0.076 0.000 1.047 96 V CA 2.115 64.301 62.300 -0.191 0.000 1.035 96 V CB -0.835 30.714 31.823 -0.457 0.000 0.658 96 V HN 0.648 nan 8.190 nan 0.000 0.452 97 R N 0.383 120.910 120.500 0.044 0.000 2.092 97 R HA -0.155 4.186 4.340 0.001 0.000 0.231 97 R C 2.246 178.565 176.300 0.031 0.000 1.119 97 R CA 1.743 57.947 56.100 0.175 0.000 0.970 97 R CB -0.195 30.256 30.300 0.251 0.000 0.864 97 R HN 0.536 nan 8.270 nan 0.000 0.440 98 N N 1.047 119.753 118.700 0.010 0.000 2.039 98 N HA -0.162 4.579 4.740 0.001 0.000 0.193 98 N C 1.494 176.980 175.510 -0.040 0.000 1.044 98 N CA 1.628 54.671 53.050 -0.013 0.000 0.847 98 N CB -0.285 38.197 38.487 -0.007 0.000 1.030 98 N HN 0.252 nan 8.380 nan 0.000 0.422 99 K N 0.862 121.230 120.400 -0.053 0.000 2.034 99 K HA -0.136 4.185 4.320 0.001 0.000 0.214 99 K C 2.154 178.701 176.600 -0.089 0.000 1.051 99 K CA 1.349 57.597 56.287 -0.065 0.000 0.931 99 K CB -0.410 32.048 32.500 -0.069 0.000 0.715 99 K HN 0.186 nan 8.250 nan 0.000 0.446 100 I N 1.183 121.675 120.570 -0.130 0.000 2.127 100 I HA -0.284 3.887 4.170 0.001 0.000 0.241 100 I C 2.333 178.322 176.117 -0.213 0.000 1.075 100 I CA 1.493 62.662 61.300 -0.218 0.000 1.334 100 I CB -0.378 37.389 38.000 -0.388 0.000 1.040 100 I HN 0.235 nan 8.210 nan 0.000 0.405 101 E N 0.091 120.179 120.200 -0.186 0.000 2.153 101 E HA -0.240 4.111 4.350 0.001 0.000 0.194 101 E C 2.216 178.783 176.600 -0.055 0.000 0.988 101 E CA 1.846 58.180 56.400 -0.110 0.000 0.811 101 E CB -0.135 29.540 29.700 -0.042 0.000 0.746 101 E HN 0.551 nan 8.360 nan 0.000 0.466 102 T N 0.230 114.754 114.554 -0.050 0.000 2.777 102 T HA -0.123 4.228 4.350 0.001 0.000 0.266 102 T C 1.880 176.562 174.700 -0.030 0.000 1.040 102 T CA 0.850 62.932 62.100 -0.031 0.000 1.141 102 T CB -0.200 68.653 68.868 -0.025 0.000 0.868 102 T HN 0.068 nan 8.240 nan 0.000 0.444 103 L N 0.160 121.357 121.223 -0.044 0.000 2.353 103 L HA 0.096 4.437 4.340 0.001 0.000 0.220 103 L C 1.921 178.783 176.870 -0.012 0.000 1.133 103 L CA 0.361 55.184 54.840 -0.029 0.000 0.798 103 L CB -0.252 41.787 42.059 -0.034 0.000 0.922 103 L HN 0.286 nan 8.230 nan 0.000 0.445 104 L N -0.476 120.737 121.223 -0.016 0.000 2.693 104 L HA 0.323 4.664 4.340 0.001 0.000 0.235 104 L C 1.308 178.203 176.870 0.040 0.000 1.127 104 L CA -0.218 54.637 54.840 0.025 0.000 0.914 104 L CB -0.876 41.200 42.059 0.028 0.000 1.193 104 L HN 0.039 nan 8.230 nan 0.000 0.502 105 A N 0.739 123.570 122.820 0.019 0.000 2.520 105 A HA 0.356 4.677 4.320 0.001 0.000 0.279 105 A C 1.189 178.784 177.584 0.020 0.000 1.031 105 A CA 1.262 53.310 52.037 0.017 0.000 0.943 105 A CB -1.319 17.684 19.000 0.006 0.000 0.899 105 A HN 0.664 nan 8.150 nan 0.000 0.508 106 G N 0.000 108.816 108.800 0.027 0.000 5.446 106 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 106 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 106 G CA 0.000 45.114 45.100 0.022 0.000 0.502 106 G HN 0.000 nan 8.290 nan 0.000 0.925