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 3ag1_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG XGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.022 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.016 0.000 0.831 2 S N 0.186 115.861 115.700 -0.041 0.000 2.575 2 S HA 0.425 4.895 4.470 0.000 0.000 0.215 2 S C 1.424 176.005 174.600 -0.032 0.000 0.966 2 S CA 1.802 59.967 58.200 -0.058 0.000 0.911 2 S CB -0.625 62.535 63.200 -0.068 0.000 0.780 2 S HN 2.586 nan 8.310 nan 0.000 0.514 3 A N 0.371 123.177 122.820 -0.023 0.000 1.258 3 A HA 0.019 4.339 4.320 0.000 0.000 0.283 3 A C 0.934 178.501 177.584 -0.028 0.000 1.761 3 A CA 0.569 52.592 52.037 -0.022 0.000 1.094 3 A CB -1.837 17.151 19.000 -0.020 0.000 1.471 3 A HN 1.883 nan 8.150 nan 0.000 0.723 4 A N -1.712 121.089 122.820 -0.033 0.000 2.194 4 A HA 0.483 4.803 4.320 0.000 0.000 0.226 4 A C -0.105 177.456 177.584 -0.039 0.000 2.883 4 A CA 1.002 53.019 52.037 -0.032 0.000 1.843 4 A CB -0.903 18.079 19.000 -0.030 0.000 0.206 4 A HN 1.243 nan 8.150 nan 0.000 0.756 5 K N -2.201 118.174 120.400 -0.042 0.000 2.007 5 K HA 0.745 5.065 4.320 0.000 0.000 0.251 5 K C 1.024 177.603 176.600 -0.035 0.000 0.799 5 K CA -0.433 55.820 56.287 -0.057 0.000 0.656 5 K CB 0.288 32.724 32.500 -0.107 0.000 1.646 5 K HN 0.421 nan 8.250 nan 0.000 0.479 6 G N -0.349 108.427 108.800 -0.040 0.000 2.451 6 G HA2 -0.073 3.887 3.960 0.000 0.000 0.188 6 G HA3 -0.073 3.887 3.960 0.000 0.000 0.188 6 G C 0.685 175.599 174.900 0.023 0.000 1.512 6 G CA 0.687 45.783 45.100 -0.005 0.000 0.679 6 G HN 0.715 nan 8.290 nan 0.000 0.640 7 D N 0.905 121.299 120.400 -0.009 0.000 2.347 7 D HA -0.382 4.258 4.640 0.000 0.000 0.189 7 D C 1.622 177.941 176.300 0.031 0.000 1.020 7 D CA 2.154 56.150 54.000 -0.007 0.000 0.875 7 D CB -0.424 40.343 40.800 -0.055 0.000 0.928 7 D HN 0.412 nan 8.370 nan 0.000 0.454 8 H N -1.326 117.715 119.070 -0.049 0.000 4.101 8 H HA -0.278 4.278 4.556 0.000 0.000 0.240 8 H C 1.674 177.003 175.328 0.002 0.000 0.880 8 H CA 1.956 57.990 56.048 -0.023 0.000 1.112 8 H CB -1.050 28.700 29.762 -0.020 0.000 1.247 8 H HN 0.403 nan 8.280 nan 0.000 0.387 9 G N -1.225 107.627 108.800 0.087 0.000 2.408 9 G HA2 0.225 4.185 3.960 0.000 0.000 0.215 9 G HA3 0.225 4.185 3.960 0.000 0.000 0.215 9 G C 0.895 175.821 174.900 0.043 0.000 1.156 9 G CA 0.628 45.766 45.100 0.064 0.000 0.793 9 G HN 0.662 nan 8.290 nan 0.000 0.535 13 A N -0.171 122.758 122.820 0.182 0.000 1.908 13 A HA -0.067 4.253 4.320 0.000 0.000 0.218 13 A C 2.239 179.925 177.584 0.170 0.000 1.181 13 A CA 2.379 54.524 52.037 0.180 0.000 0.627 13 A CB -0.528 18.533 19.000 0.102 0.000 0.818 13 A HN 0.720 nan 8.150 nan 0.000 0.445 14 R N -0.997 119.573 120.500 0.117 0.000 2.105 14 R HA -0.134 4.206 4.340 0.000 0.000 0.239 14 R C 2.068 178.439 176.300 0.118 0.000 1.135 14 R CA 2.039 58.196 56.100 0.094 0.000 0.967 14 R CB -0.483 29.848 30.300 0.050 0.000 0.861 14 R HN 0.523 nan 8.270 nan 0.000 0.442 15 T N -0.668 113.931 114.554 0.075 0.000 2.770 15 T HA -0.121 4.229 4.350 0.000 0.000 0.263 15 T C 1.094 175.693 174.700 -0.169 0.000 1.039 15 T CA 1.424 63.498 62.100 -0.043 0.000 1.142 15 T CB -0.263 68.475 68.868 -0.218 0.000 0.868 15 T HN 0.439 nan 8.240 nan 0.000 0.435 16 W N 1.714 123.025 121.300 0.019 0.000 2.402 16 W HA 0.074 4.734 4.660 -0.000 0.000 0.286 16 W C 2.692 179.191 176.519 -0.034 0.000 1.221 16 W CA 0.331 57.662 57.345 -0.024 0.000 1.257 16 W CB -0.124 29.310 29.460 -0.044 0.000 1.120 16 W HN 0.074 nan 8.180 nan 0.000 0.551 17 R N 0.205 120.815 120.500 0.184 0.000 2.073 17 R HA -0.133 4.207 4.340 0.000 0.000 0.229 17 R C 2.199 178.595 176.300 0.160 0.000 1.120 17 R CA 1.249 57.398 56.100 0.082 0.000 0.967 17 R CB -1.105 29.279 30.300 0.140 0.000 0.862 17 R HN 0.254 nan 8.270 nan 0.000 0.436 18 F N 1.335 121.301 119.950 0.028 0.000 2.087 18 F HA -0.296 4.231 4.527 -0.000 0.000 0.299 18 F C 1.930 177.722 175.800 -0.013 0.000 1.100 18 F CA 1.132 59.149 58.000 0.028 0.000 1.226 18 F CB 0.040 39.022 39.000 -0.029 0.000 0.983 18 F HN 0.078 nan 8.300 nan 0.000 0.479 19 L N -0.625 120.576 121.223 -0.038 0.000 2.179 19 L HA -0.170 4.170 4.340 0.000 0.000 0.208 19 L C 2.286 179.121 176.870 -0.059 0.000 1.096 19 L CA 1.247 55.983 54.840 -0.173 0.000 0.779 19 L CB -0.875 41.022 42.059 -0.271 0.000 0.922 19 L HN 0.111 nan 8.230 nan 0.000 0.443 20 T N -0.154 114.363 114.554 -0.062 0.000 2.684 20 T HA -0.192 4.158 4.350 0.000 0.000 0.267 20 T C 1.545 176.155 174.700 -0.151 0.000 1.036 20 T CA 1.735 63.721 62.100 -0.190 0.000 1.148 20 T CB -0.292 68.316 68.868 -0.432 0.000 0.863 20 T HN 0.219 nan 8.240 nan 0.000 0.436 21 F N 0.219 120.228 119.950 0.098 0.000 2.530 21 F HA 0.285 4.812 4.527 0.000 0.000 0.292 21 F C 2.553 178.405 175.800 0.087 0.000 1.109 21 F CA 0.039 58.093 58.000 0.091 0.000 1.450 21 F CB 0.119 39.182 39.000 0.104 0.000 1.114 21 F HN 0.219 nan 8.300 nan 0.000 0.560 22 G N -0.761 108.191 108.800 0.253 0.000 2.887 22 G HA2 0.081 4.041 3.960 0.000 0.000 0.211 22 G HA3 0.081 4.041 3.960 0.000 0.000 0.211 22 G C 1.032 175.946 174.900 0.023 0.000 1.152 22 G CA 0.427 45.617 45.100 0.150 0.000 0.769 22 G HN 0.270 nan 8.290 nan 0.000 0.541 23 L N -0.952 120.268 121.223 -0.006 0.000 2.658 23 L HA 0.625 4.965 4.340 0.000 0.000 0.201 23 L C 2.566 179.432 176.870 -0.007 0.000 1.050 23 L CA 1.393 56.213 54.840 -0.033 0.000 0.893 23 L CB -0.427 41.576 42.059 -0.093 0.000 1.503 23 L HN 0.000 nan 8.230 nan 0.000 0.485 24 A N 0.418 123.236 122.820 -0.004 0.000 1.840 24 A HA -0.021 4.299 4.320 0.000 0.000 0.214 24 A C 2.114 179.710 177.584 0.019 0.000 1.198 24 A CA 1.924 53.962 52.037 0.002 0.000 0.608 24 A CB -0.961 18.040 19.000 0.001 0.000 0.839 24 A HN 0.425 nan 8.150 nan 0.000 0.443 25 L N -0.467 120.783 121.223 0.044 0.000 2.017 25 L HA -0.124 4.216 4.340 0.000 0.000 0.208 25 L C -0.451 176.458 176.870 0.066 0.000 1.073 25 L CA 1.515 56.399 54.840 0.074 0.000 0.745 25 L CB -1.627 40.520 42.059 0.148 0.000 0.894 25 L HN 0.239 nan 8.230 nan 0.000 0.432 26 P HA -0.136 nan 4.420 nan 0.000 0.217 26 P C 1.788 179.101 177.300 0.020 0.000 1.148 26 P CA 1.324 64.452 63.100 0.047 0.000 0.828 26 P CB 0.099 31.826 31.700 0.046 0.000 0.783 27 S N -0.971 114.735 115.700 0.010 0.000 2.368 27 S HA -0.103 4.367 4.470 0.000 0.000 0.224 27 S C 1.963 176.554 174.600 -0.014 0.000 1.029 27 S CA 1.121 59.316 58.200 -0.008 0.000 0.988 27 S CB -1.100 62.092 63.200 -0.013 0.000 0.838 27 S HN -0.049 nan 8.310 nan 0.000 0.462 28 V N 2.122 122.034 119.914 -0.004 0.000 2.287 28 V HA -0.235 3.885 4.120 0.000 0.000 0.248 28 V C 2.647 178.735 176.094 -0.010 0.000 1.053 28 V CA 1.762 64.056 62.300 -0.011 0.000 1.027 28 V CB -1.255 30.572 31.823 0.007 0.000 0.646 28 V HN 0.539 nan 8.190 nan 0.000 0.447 29 A N -0.387 122.440 122.820 0.013 0.000 1.917 29 A HA -0.214 4.106 4.320 0.000 0.000 0.219 29 A C 2.253 179.836 177.584 -0.002 0.000 1.182 29 A CA 2.067 54.116 52.037 0.019 0.000 0.633 29 A CB -0.577 18.443 19.000 0.034 0.000 0.819 29 A HN 0.501 nan 8.150 nan 0.000 0.448 30 L N -0.967 120.248 121.223 -0.012 0.000 2.017 30 L HA -0.246 4.094 4.340 0.000 0.000 0.208 30 L C 2.772 179.605 176.870 -0.062 0.000 1.073 30 L CA 1.514 56.338 54.840 -0.028 0.000 0.745 30 L CB -0.645 41.398 42.059 -0.027 0.000 0.894 30 L HN 0.510 nan 8.230 nan 0.000 0.432 31 C N -0.769 118.485 119.300 -0.077 0.000 2.411 31 C HA -0.162 4.298 4.460 0.000 0.000 0.279 31 C C 2.901 177.786 174.990 -0.174 0.000 1.288 31 C CA 1.309 60.252 59.018 -0.124 0.000 1.764 31 C CB -0.920 26.750 27.740 -0.115 0.000 1.974 31 C HN 0.547 nan 8.230 nan 0.000 0.498 32 T N 1.080 115.554 114.554 -0.133 0.000 2.701 32 T HA -0.127 4.223 4.350 0.000 0.000 0.263 32 T C 1.876 176.497 174.700 -0.132 0.000 1.040 32 T CA 0.952 62.950 62.100 -0.170 0.000 1.147 32 T CB -0.391 68.464 68.868 -0.022 0.000 0.865 32 T HN 0.356 nan 8.240 nan 0.000 0.426 33 L N 2.000 123.203 121.223 -0.033 0.000 1.997 33 L HA -0.301 4.039 4.340 0.000 0.000 0.227 33 L C 2.483 179.325 176.870 -0.047 0.000 1.087 33 L CA 2.186 57.026 54.840 -0.001 0.000 0.797 33 L CB -1.084 40.972 42.059 -0.005 0.000 0.902 33 L HN 0.476 nan 8.230 nan 0.000 0.441 34 N N -1.244 117.379 118.700 -0.127 0.000 2.137 34 N HA -0.196 4.544 4.740 0.000 0.000 0.190 34 N C 1.755 177.089 175.510 -0.295 0.000 1.017 34 N CA 1.813 54.719 53.050 -0.240 0.000 0.859 34 N CB 0.162 38.485 38.487 -0.273 0.000 1.002 34 N HN 0.302 nan 8.380 nan 0.000 0.428 35 S N -0.568 114.962 115.700 -0.284 0.000 2.362 35 S HA -0.021 4.449 4.470 0.000 0.000 0.221 35 S C 0.410 174.940 174.600 -0.117 0.000 1.032 35 S CA 0.637 58.628 58.200 -0.349 0.000 0.973 35 S CB -0.193 62.572 63.200 -0.725 0.000 0.849 35 S HN 0.461 nan 8.310 nan 0.000 0.465 36 W N 1.108 122.411 121.300 0.005 0.000 3.040 36 W HA 0.481 5.141 4.660 0.000 0.000 0.444 36 W C 0.316 176.856 176.519 0.035 0.000 0.793 36 W CA -0.441 56.913 57.345 0.016 0.000 2.104 36 W CB 0.225 29.687 29.460 0.004 0.000 1.060 36 W HN 0.191 nan 8.180 nan 0.000 0.842 37 L N -1.260 120.113 121.223 0.249 0.000 3.923 37 L HA 0.134 4.474 4.340 0.000 0.000 0.374 37 L C 0.635 177.742 176.870 0.394 0.000 1.137 37 L CA 0.571 55.560 54.840 0.249 0.000 1.351 37 L CB 0.022 42.207 42.059 0.211 0.000 1.720 37 L HN -0.010 nan 8.230 nan 0.000 0.634 38 H N -1.873 117.232 119.070 0.057 0.000 2.674 38 H HA 0.452 5.008 4.556 0.000 0.000 0.274 38 H C 1.359 176.730 175.328 0.071 0.000 1.121 38 H CA 0.196 56.268 56.048 0.041 0.000 1.132 38 H CB 0.178 29.943 29.762 0.006 0.000 1.606 38 H HN 0.240 nan 8.280 nan 0.000 0.558 39 S N -0.410 115.437 115.700 0.245 0.000 2.229 39 S HA 0.363 4.833 4.470 0.000 0.000 0.221 39 S C 0.873 175.534 174.600 0.102 0.000 1.316 39 S CA -0.075 58.266 58.200 0.235 0.000 1.002 39 S CB -0.415 63.033 63.200 0.414 0.000 0.854 39 S HN 0.569 nan 8.310 nan 0.000 0.451 40 G N 1.116 109.918 108.800 0.002 0.000 3.379 40 G HA2 -0.111 3.849 3.960 0.000 0.000 0.653 40 G HA3 -0.111 3.849 3.960 0.000 0.000 0.653 40 G C -0.491 174.396 174.900 -0.021 0.000 0.872 40 G CA -0.265 44.785 45.100 -0.084 0.000 0.754 40 G HN 0.893 nan 8.290 nan 0.000 0.467 41 H N 2.053 121.149 119.070 0.043 0.000 3.125 41 H HA 0.119 4.675 4.556 -0.000 0.000 0.310 41 H C 1.540 176.883 175.328 0.025 0.000 0.980 41 H CA 0.633 56.701 56.048 0.034 0.000 1.422 41 H CB 0.428 30.201 29.762 0.018 0.000 1.432 41 H HN 0.575 nan 8.280 nan 0.000 0.577 42 R N 1.881 122.475 120.500 0.156 0.000 2.500 42 R HA 0.108 4.448 4.340 0.000 0.000 0.275 42 R C 0.647 176.986 176.300 0.065 0.000 1.051 42 R CA -0.691 55.462 56.100 0.088 0.000 1.088 42 R CB 1.121 31.462 30.300 0.069 0.000 1.063 42 R HN 0.560 nan 8.270 nan 0.000 0.511 43 E N 3.439 123.665 120.200 0.043 0.000 2.415 43 E HA -0.072 4.278 4.350 0.000 0.000 0.260 43 E C -0.212 176.397 176.600 0.015 0.000 1.016 43 E CA 0.097 56.509 56.400 0.020 0.000 0.924 43 E CB 0.496 30.208 29.700 0.020 0.000 0.961 43 E HN 0.410 nan 8.360 nan 0.000 0.459 44 R N 4.597 125.084 120.500 -0.021 0.000 2.522 44 R HA 0.166 4.506 4.340 0.000 0.000 0.284 44 R C -2.092 174.237 176.300 0.050 0.000 1.032 44 R CA -0.943 55.148 56.100 -0.015 0.000 1.049 44 R CB -0.112 30.097 30.300 -0.151 0.000 0.956 44 R HN 0.099 nan 8.270 nan 0.000 0.422 45 P HA 0.184 nan 4.420 nan 0.000 0.281 45 P C -0.702 176.739 177.300 0.234 0.000 1.249 45 P CA -0.643 62.548 63.100 0.152 0.000 0.810 45 P CB 1.087 32.872 31.700 0.142 0.000 1.008 46 A N 2.155 125.081 122.820 0.177 0.000 2.609 46 A HA 0.036 4.356 4.320 0.000 0.000 0.232 46 A C -0.100 177.629 177.584 0.242 0.000 1.041 46 A CA 0.035 52.189 52.037 0.195 0.000 0.753 46 A CB -0.795 18.266 19.000 0.102 0.000 0.966 46 A HN 0.592 nan 8.150 nan 0.000 0.510 47 F N 3.383 123.413 119.950 0.133 0.000 2.420 47 F HA 0.603 5.130 4.527 0.000 0.000 0.352 47 F C -0.192 175.559 175.800 -0.082 0.000 1.108 47 F CA -0.621 57.361 58.000 -0.031 0.000 1.162 47 F CB 0.446 39.353 39.000 -0.155 0.000 1.118 47 F HN 0.395 nan 8.300 nan 0.000 0.510 48 I N 8.289 128.278 120.570 -0.969 0.000 2.466 48 I HA 0.271 4.441 4.170 0.000 0.000 0.289 48 I C -2.161 173.115 176.117 -1.403 0.000 1.026 48 I CA -1.965 58.729 61.300 -1.012 0.000 1.078 48 I CB 2.123 39.567 38.000 -0.928 0.000 1.249 48 I HN 0.454 nan 8.210 nan 0.000 0.429 49 P HA 0.095 nan 4.420 nan 0.000 0.225 49 P C -0.606 176.354 177.300 -0.567 0.000 1.768 49 P CA -0.279 62.357 63.100 -0.773 0.000 0.943 49 P CB -0.597 30.916 31.700 -0.312 0.000 1.936 50 Y N 0.835 120.887 120.300 -0.415 0.000 2.904 50 Y HA -0.123 4.427 4.550 0.000 0.000 0.336 50 Y C 2.279 178.009 175.900 -0.284 0.000 1.263 50 Y CA 0.647 58.596 58.100 -0.252 0.000 1.547 50 Y CB -0.048 38.239 38.460 -0.288 0.000 1.272 50 Y HN 0.352 nan 8.280 nan 0.000 0.596 51 H N 2.169 121.354 119.070 0.192 0.000 2.548 51 H HA -0.063 4.493 4.556 0.000 0.000 0.268 51 H C 1.423 176.824 175.328 0.122 0.000 0.975 51 H CA 1.198 57.316 56.048 0.118 0.000 1.195 51 H CB 0.247 30.074 29.762 0.110 0.000 1.397 51 H HN 0.784 nan 8.280 nan 0.000 0.572 52 H N -0.873 118.284 119.070 0.145 0.000 2.539 52 H HA 0.243 4.799 4.556 0.000 0.000 0.269 52 H C 0.436 175.794 175.328 0.049 0.000 0.980 52 H CA -0.087 56.004 56.048 0.072 0.000 1.152 52 H CB 0.057 29.835 29.762 0.027 0.000 1.407 52 H HN 0.137 nan 8.280 nan 0.000 0.564 53 L N 0.226 121.267 121.223 -0.302 0.000 2.286 53 L HA 0.422 4.762 4.340 0.000 0.000 0.265 53 L C 0.342 177.179 176.870 -0.054 0.000 1.012 53 L CA -1.563 53.164 54.840 -0.187 0.000 0.818 53 L CB 1.279 43.192 42.059 -0.243 0.000 1.337 53 L HN -0.097 nan 8.230 nan 0.000 0.438 54 R N 0.946 121.451 120.500 0.009 0.000 3.251 54 R HA -0.136 4.204 4.340 0.000 0.000 0.249 54 R C -0.710 175.613 176.300 0.038 0.000 0.949 54 R CA 0.283 56.413 56.100 0.051 0.000 0.645 54 R CB -1.871 28.463 30.300 0.057 0.000 1.065 54 R HN 0.280 nan 8.270 nan 0.000 0.452 55 I N 1.053 121.649 120.570 0.043 0.000 2.648 55 I HA 0.040 4.210 4.170 0.000 0.000 0.284 55 I C 0.845 176.943 176.117 -0.033 0.000 1.153 55 I CA 0.489 61.799 61.300 0.016 0.000 1.426 55 I CB 0.654 38.670 38.000 0.027 0.000 1.381 55 I HN 0.190 nan 8.210 nan 0.000 0.571 56 R N 4.366 124.824 120.500 -0.070 0.000 2.721 56 R HA 0.165 4.505 4.340 0.000 0.000 0.272 56 R C 0.743 176.966 176.300 -0.128 0.000 1.721 56 R CA -0.191 55.815 56.100 -0.156 0.000 1.325 56 R CB 0.845 31.059 30.300 -0.144 0.000 1.271 56 R HN 0.744 nan 8.270 nan 0.000 0.556 57 T N -2.246 112.228 114.554 -0.133 0.000 3.067 57 T HA 0.137 4.487 4.350 0.000 0.000 0.257 57 T C 0.646 175.270 174.700 -0.126 0.000 1.105 57 T CA 0.488 62.528 62.100 -0.099 0.000 1.104 57 T CB 0.834 69.661 68.868 -0.067 0.000 0.925 57 T HN 0.278 nan 8.240 nan 0.000 0.498 58 K N 1.481 121.763 120.400 -0.197 0.000 2.543 58 K HA 0.516 4.836 4.320 0.000 0.000 0.255 58 K C -3.190 173.216 176.600 -0.323 0.000 0.934 58 K CA -1.832 54.338 56.287 -0.195 0.000 0.810 58 K CB 1.823 34.235 32.500 -0.147 0.000 1.315 58 K HN -0.103 nan 8.250 nan 0.000 0.433 59 P HA 0.122 nan 4.420 nan 0.000 0.269 59 P C -0.675 176.378 177.300 -0.412 0.000 1.215 59 P CA -0.036 62.864 63.100 -0.333 0.000 0.780 59 P CB 0.258 31.852 31.700 -0.176 0.000 0.898 60 F N -0.325 119.401 119.950 -0.374 0.000 2.485 60 F HA 0.058 4.585 4.527 -0.000 0.000 0.327 60 F C 1.621 177.055 175.800 -0.610 0.000 1.203 60 F CA 0.291 57.881 58.000 -0.683 0.000 1.295 60 F CB 0.104 38.283 39.000 -1.367 0.000 1.191 60 F HN 0.183 nan 8.300 nan 0.000 0.588 61 S N 0.816 116.351 115.700 -0.276 0.000 2.582 61 S HA 0.164 4.634 4.470 0.000 0.000 0.249 61 S C -1.167 173.594 174.600 0.268 0.000 1.072 61 S CA -0.443 57.793 58.200 0.061 0.000 1.115 61 S CB -0.993 62.347 63.200 0.234 0.000 0.790 61 S HN 0.570 nan 8.310 nan 0.000 0.459 62 W N -1.824 119.570 121.300 0.157 0.000 3.066 62 W HA 0.702 5.362 4.660 -0.000 0.000 0.330 62 W C 0.320 176.869 176.519 0.050 0.000 1.253 62 W CA -0.500 56.889 57.345 0.073 0.000 1.187 62 W CB -0.083 29.399 29.460 0.037 0.000 1.434 62 W HN 0.303 nan 8.180 nan 0.000 0.572 63 G N 1.886 110.821 108.800 0.225 0.000 2.566 63 G HA2 -0.360 3.600 3.960 0.000 0.000 0.280 63 G HA3 -0.360 3.600 3.960 0.000 0.000 0.280 63 G C 0.337 175.257 174.900 0.033 0.000 1.225 63 G CA 1.185 46.348 45.100 0.105 0.000 0.966 63 G HN 1.425 nan 8.290 nan 0.000 0.560 64 D N 1.075 121.494 120.400 0.031 0.000 2.324 64 D HA 0.379 5.019 4.640 0.000 0.000 0.235 64 D C 1.779 178.088 176.300 0.015 0.000 1.095 64 D CA 1.109 55.130 54.000 0.034 0.000 0.871 64 D CB -0.483 40.358 40.800 0.067 0.000 0.906 64 D HN 2.208 nan 8.370 nan 0.000 0.522 65 G N 0.759 109.534 108.800 -0.041 0.000 2.184 65 G HA2 -0.392 3.568 3.960 0.000 0.000 0.264 65 G HA3 -0.392 3.568 3.960 0.000 0.000 0.264 65 G C 0.904 175.830 174.900 0.043 0.000 0.975 65 G CA 0.437 45.492 45.100 -0.074 0.000 0.642 65 G HN 0.539 nan 8.290 nan 0.000 0.536 66 N N -0.475 118.290 118.700 0.108 0.000 2.159 66 N HA 0.208 4.948 4.740 0.000 0.000 0.217 66 N C 0.018 175.503 175.510 -0.041 0.000 1.223 66 N CA 0.012 53.096 53.050 0.057 0.000 0.896 66 N CB 0.472 38.915 38.487 -0.073 0.000 1.064 66 N HN 0.530 nan 8.380 nan 0.000 0.518 67 H N -0.684 118.393 119.070 0.011 0.000 2.495 67 H HA 0.337 4.893 4.556 0.000 0.000 0.348 67 H C 0.160 175.389 175.328 -0.165 0.000 1.113 67 H CA -0.661 55.324 56.048 -0.105 0.000 1.195 67 H CB 1.390 31.027 29.762 -0.208 0.000 1.521 67 H HN 0.028 nan 8.280 nan 0.000 0.509 68 T N -0.811 113.734 114.554 -0.015 0.000 2.813 68 T HA -0.020 4.330 4.350 0.000 0.000 0.297 68 T C 1.140 176.006 174.700 0.277 0.000 1.036 68 T CA -0.418 61.626 62.100 -0.095 0.000 1.044 68 T CB 0.531 69.457 68.868 0.098 0.000 0.993 68 T HN 0.519 nan 8.240 nan 0.000 0.535 69 F N -0.048 119.966 119.950 0.107 0.000 2.259 69 F HA 0.251 4.778 4.527 0.000 0.000 0.298 69 F C 1.139 176.816 175.800 -0.204 0.000 1.088 69 F CA 0.543 58.429 58.000 -0.191 0.000 1.358 69 F CB 0.009 38.766 39.000 -0.404 0.000 1.040 69 F HN 0.535 nan 8.300 nan 0.000 0.505 70 F N -0.592 119.485 119.950 0.212 0.000 2.923 70 F HA 0.176 4.703 4.527 0.000 0.000 0.314 70 F C 0.207 176.083 175.800 0.127 0.000 1.196 70 F CA -0.644 57.433 58.000 0.128 0.000 1.320 70 F CB -1.043 38.038 39.000 0.134 0.000 0.953 70 F HN -0.164 nan 8.300 nan 0.000 0.505 71 H N 1.584 120.767 119.070 0.188 0.000 3.167 71 H HA -0.034 4.522 4.556 -0.000 0.000 0.306 71 H C 0.058 175.473 175.328 0.144 0.000 0.965 71 H CA 0.584 56.737 56.048 0.175 0.000 1.408 71 H CB 0.332 30.220 29.762 0.210 0.000 1.406 71 H HN 0.166 nan 8.280 nan 0.000 0.576 72 N N 5.964 124.447 118.700 -0.361 0.000 2.483 72 N HA 0.206 4.946 4.740 0.000 0.000 0.267 72 N C -2.284 172.963 175.510 -0.438 0.000 0.998 72 N CA -2.472 50.416 53.050 -0.270 0.000 0.918 72 N CB 1.762 40.205 38.487 -0.073 0.000 1.215 72 N HN 0.386 nan 8.380 nan 0.000 0.500 73 P HA -0.042 nan 4.420 nan 0.000 0.220 73 P C 1.341 178.624 177.300 -0.028 0.000 1.148 73 P CA 0.684 63.724 63.100 -0.101 0.000 0.803 73 P CB 0.455 32.192 31.700 0.061 0.000 0.782 74 R N 0.160 120.609 120.500 -0.086 0.000 2.081 74 R HA -0.079 4.261 4.340 0.000 0.000 0.235 74 R C 1.645 177.877 176.300 -0.115 0.000 1.131 74 R CA 2.066 58.086 56.100 -0.132 0.000 0.960 74 R CB -0.533 29.664 30.300 -0.172 0.000 0.856 74 R HN 0.219 nan 8.270 nan 0.000 0.436 75 V N -3.476 116.435 119.914 -0.005 0.000 3.562 75 V HA 0.294 4.414 4.120 0.000 0.000 0.270 75 V C -0.152 176.097 176.094 0.258 0.000 1.418 75 V CA -0.360 62.004 62.300 0.107 0.000 1.033 75 V CB 0.328 32.172 31.823 0.037 0.000 0.820 75 V HN -0.016 nan 8.190 nan 0.000 0.441 76 N N 3.573 122.376 118.700 0.171 0.000 2.501 76 N HA 0.481 5.221 4.740 0.000 0.000 0.245 76 N C -2.976 172.636 175.510 0.170 0.000 0.974 76 N CA -1.161 51.977 53.050 0.147 0.000 0.941 76 N CB 1.739 40.267 38.487 0.068 0.000 1.122 76 N HN 0.363 nan 8.380 nan 0.000 0.507 77 P HA 0.239 nan 4.420 nan 0.000 0.277 77 P C 0.252 177.492 177.300 -0.101 0.000 1.240 77 P CA -0.398 62.517 63.100 -0.308 0.000 0.798 77 P CB 1.491 32.723 31.700 -0.779 0.000 0.979 78 L N 3.238 124.360 121.223 -0.168 0.000 2.475 78 L HA 0.169 4.509 4.340 0.000 0.000 0.253 78 L C -0.907 175.875 176.870 -0.148 0.000 1.198 78 L CA -1.852 52.891 54.840 -0.162 0.000 0.814 78 L CB -0.113 41.809 42.059 -0.228 0.000 1.134 78 L HN 0.228 nan 8.230 nan 0.000 0.478 79 P HA -0.143 nan 4.420 nan 0.000 0.218 79 P C 1.172 178.475 177.300 0.004 0.000 1.146 79 P CA 1.282 64.391 63.100 0.014 0.000 0.813 79 P CB -0.153 31.540 31.700 -0.011 0.000 0.778 80 T N -4.736 109.727 114.554 -0.152 0.000 3.129 80 T HA 0.459 4.809 4.350 0.000 0.000 0.251 80 T C 0.904 175.250 174.700 -0.589 0.000 1.117 80 T CA 0.193 62.162 62.100 -0.218 0.000 1.034 80 T CB -0.561 68.221 68.868 -0.143 0.000 0.968 80 T HN 0.330 nan 8.240 nan 0.000 0.526 81 G N 0.312 108.407 108.800 -1.175 0.000 2.434 81 G HA2 0.046 4.006 3.960 0.000 0.000 0.671 81 G HA3 0.046 4.006 3.960 0.000 0.000 0.671 81 G C -1.064 173.339 174.900 -0.828 0.000 1.280 81 G CA -1.060 42.979 45.100 -1.768 0.000 0.975 81 G HN 0.261 nan 8.290 nan 0.000 0.510 82 Y N 1.295 121.336 120.300 -0.431 0.000 2.426 82 Y HA 0.413 4.963 4.550 0.000 0.000 0.344 82 Y C 1.575 177.415 175.900 -0.100 0.000 1.256 82 Y CA 0.531 58.535 58.100 -0.160 0.000 1.451 82 Y CB 0.427 38.839 38.460 -0.080 0.000 1.342 82 Y HN 0.566 nan 8.280 nan 0.000 0.600 83 E N 1.276 121.590 120.200 0.190 0.000 2.318 83 E HA 0.192 4.542 4.350 0.000 0.000 0.265 83 E C -0.337 176.315 176.600 0.086 0.000 1.069 83 E CA -1.093 55.381 56.400 0.123 0.000 0.893 83 E CB 0.732 30.536 29.700 0.173 0.000 1.076 83 E HN 0.346 nan 8.360 nan 0.000 0.414 84 K N 0.000 120.432 120.400 0.054 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.304 56.287 0.029 0.000 0.838 84 K CB 0.000 32.512 32.500 0.020 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543