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 2xuy_1_P DATA FIRST_RESID 1 DATA SEQUENCE MVKIRLARFG SKHNPHYRIV VTDARRKRDG KYIEKIGYYD PRKTTPDWLK DATA SEQUENCE VDVERARYWL SVGAQPTDTA RRLLRQAGVF RQE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.277 176.300 -0.039 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.019 0.000 0.988 1 M CB 0.000 32.592 32.600 -0.014 0.000 1.302 2 V N 2.883 122.766 119.914 -0.053 0.000 2.416 2 V HA 0.250 4.370 4.120 -0.000 0.000 0.267 2 V C -0.262 175.760 176.094 -0.120 0.000 1.007 2 V CA 0.668 62.902 62.300 -0.110 0.000 1.102 2 V CB -0.457 31.272 31.823 -0.157 0.000 1.035 2 V HN 0.805 nan 8.190 nan 0.000 0.473 3 K N 6.830 127.160 120.400 -0.116 0.000 2.213 3 K HA 0.538 4.858 4.320 -0.000 0.000 0.270 3 K C -0.436 176.084 176.600 -0.134 0.000 1.002 3 K CA -0.594 55.632 56.287 -0.101 0.000 0.868 3 K CB 2.003 34.466 32.500 -0.062 0.000 1.093 3 K HN 0.701 nan 8.250 nan 0.000 0.454 4 I N 6.115 126.610 120.570 -0.124 0.000 2.294 4 I HA 0.119 4.289 4.170 -0.000 0.000 0.295 4 I C 0.751 176.812 176.117 -0.095 0.000 1.098 4 I CA -0.129 61.088 61.300 -0.140 0.000 1.277 4 I CB -0.108 37.831 38.000 -0.103 0.000 1.434 4 I HN 0.593 nan 8.210 nan 0.000 0.498 5 R N 4.983 125.427 120.500 -0.092 0.000 3.228 5 R HA 0.775 5.115 4.340 -0.000 0.000 0.229 5 R C -1.393 174.877 176.300 -0.051 0.000 1.583 5 R CA -1.006 55.056 56.100 -0.064 0.000 1.035 5 R CB 0.840 31.115 30.300 -0.040 0.000 1.696 5 R HN 0.157 nan 8.270 nan 0.000 0.523 6 L N 0.250 121.465 121.223 -0.013 0.000 2.334 6 L HA 0.661 5.001 4.340 -0.000 0.000 0.276 6 L C -0.912 176.027 176.870 0.115 0.000 1.014 6 L CA -0.426 54.449 54.840 0.058 0.000 0.815 6 L CB 1.814 43.895 42.059 0.037 0.000 1.268 6 L HN 0.889 nan 8.230 nan 0.000 0.428 7 A N 3.843 126.715 122.820 0.087 0.000 2.343 7 A HA 0.670 4.990 4.320 -0.000 0.000 0.308 7 A C -0.535 176.893 177.584 -0.260 0.000 1.092 7 A CA -0.682 51.306 52.037 -0.082 0.000 0.751 7 A CB 0.853 19.732 19.000 -0.201 0.000 1.203 7 A HN 0.640 nan 8.150 nan 0.000 0.452 8 R N 2.453 122.808 120.500 -0.241 0.000 2.297 8 R HA 0.590 4.930 4.340 -0.000 0.000 0.308 8 R C -1.008 175.214 176.300 -0.130 0.000 1.029 8 R CA -0.022 55.794 56.100 -0.474 0.000 0.929 8 R CB 0.305 30.367 30.300 -0.396 0.000 1.046 8 R HN 0.659 nan 8.270 nan 0.000 0.461 9 F N 1.154 120.994 119.950 -0.183 0.000 2.669 9 F HA 0.474 5.001 4.527 0.000 0.000 0.172 9 F C 1.473 177.226 175.800 -0.077 0.000 1.502 9 F CA 0.234 58.190 58.000 -0.074 0.000 1.099 9 F CB -0.761 38.236 39.000 -0.004 0.000 1.945 9 F HN 0.763 nan 8.300 nan 0.000 0.181 10 G N 0.570 109.493 108.800 0.206 0.000 2.582 10 G HA2 -0.150 3.810 3.960 -0.000 0.000 0.288 10 G HA3 -0.150 3.810 3.960 -0.000 0.000 0.288 10 G C -0.284 174.616 174.900 0.000 0.000 1.247 10 G CA 0.204 45.316 45.100 0.020 0.000 0.972 10 G HN 0.868 nan 8.290 nan 0.000 0.557 11 S N -0.712 114.988 115.700 0.001 0.000 2.841 11 S HA 0.677 5.147 4.470 -0.000 0.000 0.318 11 S C 0.006 174.614 174.600 0.014 0.000 1.127 11 S CA -0.234 57.967 58.200 0.002 0.000 0.883 11 S CB 1.885 65.085 63.200 0.001 0.000 1.271 11 S HN 0.891 nan 8.310 nan 0.000 0.567 12 K N 0.125 120.536 120.400 0.018 0.000 2.168 12 K HA 0.095 4.415 4.320 -0.000 0.000 0.258 12 K C -0.169 176.469 176.600 0.062 0.000 1.010 12 K CA -0.039 56.239 56.287 -0.014 0.000 0.929 12 K CB -0.005 32.492 32.500 -0.005 0.000 0.998 12 K HN 0.734 nan 8.250 nan 0.000 0.479 13 H N 0.128 119.215 119.070 0.029 0.000 2.893 13 H HA -0.235 4.321 4.556 -0.000 0.000 0.298 13 H C -0.464 174.891 175.328 0.045 0.000 1.083 13 H CA 1.419 57.488 56.048 0.035 0.000 1.176 13 H CB -0.988 28.790 29.762 0.026 0.000 1.339 13 H HN 0.588 nan 8.280 nan 0.000 0.358 14 N N -0.300 118.484 118.700 0.140 0.000 2.628 14 N HA 0.186 4.926 4.740 -0.000 0.000 0.299 14 N C -2.936 172.690 175.510 0.193 0.000 1.834 14 N CA -1.333 51.808 53.050 0.151 0.000 0.871 14 N CB 0.719 39.275 38.487 0.115 0.000 1.377 14 N HN -0.069 nan 8.380 nan 0.000 0.493 15 P HA -0.019 nan 4.420 nan 0.000 0.264 15 P C -0.976 176.358 177.300 0.056 0.000 1.173 15 P CA 0.894 64.014 63.100 0.033 0.000 0.761 15 P CB 0.241 31.995 31.700 0.090 0.000 0.794 16 H N 1.104 120.045 119.070 -0.216 0.000 3.093 16 H HA 0.280 4.836 4.556 -0.000 0.000 0.311 16 H C -0.863 174.338 175.328 -0.212 0.000 1.294 16 H CA -0.268 55.720 56.048 -0.099 0.000 1.628 16 H CB -0.200 29.557 29.762 -0.008 0.000 1.874 16 H HN 0.290 nan 8.280 nan 0.000 0.574 17 Y N 0.806 121.109 120.300 0.006 0.000 2.304 17 Y HA 0.353 4.903 4.550 0.000 0.000 0.327 17 Y C 0.842 176.737 175.900 -0.009 0.000 1.209 17 Y CA -0.547 57.541 58.100 -0.020 0.000 1.299 17 Y CB 0.802 39.311 38.460 0.082 0.000 1.249 17 Y HN 0.359 nan 8.280 nan 0.000 0.519 18 R N 3.214 123.698 120.500 -0.026 0.000 2.288 18 R HA 0.402 4.742 4.340 -0.000 0.000 0.326 18 R C -1.351 174.922 176.300 -0.045 0.000 0.959 18 R CA -0.638 55.434 56.100 -0.048 0.000 0.834 18 R CB 0.276 30.446 30.300 -0.216 0.000 1.157 18 R HN 0.579 nan 8.270 nan 0.000 0.470 19 I N 5.638 126.207 120.570 -0.002 0.000 2.576 19 I HA 0.028 4.198 4.170 -0.000 0.000 0.288 19 I C 0.171 176.197 176.117 -0.151 0.000 1.126 19 I CA 0.408 61.672 61.300 -0.059 0.000 1.362 19 I CB 0.185 38.146 38.000 -0.065 0.000 1.419 19 I HN 0.318 nan 8.210 nan 0.000 0.533 20 V N 7.935 127.734 119.914 -0.191 0.000 2.823 20 V HA 0.474 4.594 4.120 -0.000 0.000 0.312 20 V C -0.644 175.306 176.094 -0.240 0.000 1.072 20 V CA -0.821 61.303 62.300 -0.293 0.000 0.937 20 V CB 2.893 34.450 31.823 -0.443 0.000 1.013 20 V HN 0.438 nan 8.190 nan 0.000 0.430 21 V N 6.347 126.082 119.914 -0.298 0.000 2.368 21 V HA 0.703 4.823 4.120 -0.000 0.000 0.266 21 V C -0.033 175.862 176.094 -0.332 0.000 1.045 21 V CA 0.785 62.834 62.300 -0.418 0.000 0.899 21 V CB 0.940 32.262 31.823 -0.836 0.000 1.006 21 V HN 1.134 nan 8.190 nan 0.000 0.470 22 T N 4.531 118.946 114.554 -0.232 0.000 2.903 22 T HA 0.300 4.650 4.350 -0.000 0.000 0.299 22 T C -0.864 173.771 174.700 -0.109 0.000 1.093 22 T CA -0.635 61.391 62.100 -0.123 0.000 1.002 22 T CB 1.572 70.430 68.868 -0.017 0.000 1.127 22 T HN 0.868 nan 8.240 nan 0.000 0.488 23 D N 2.127 122.486 120.400 -0.068 0.000 2.414 23 D HA 0.245 4.885 4.640 -0.000 0.000 0.242 23 D C 1.399 177.679 176.300 -0.033 0.000 1.129 23 D CA 0.328 54.296 54.000 -0.053 0.000 0.885 23 D CB 1.605 42.392 40.800 -0.022 0.000 1.198 23 D HN 0.672 nan 8.370 nan 0.000 0.437 24 A N 5.401 128.202 122.820 -0.032 0.000 1.917 24 A HA -0.214 4.106 4.320 -0.000 0.000 0.219 24 A C 1.991 179.572 177.584 -0.006 0.000 1.182 24 A CA 1.223 53.248 52.037 -0.020 0.000 0.633 24 A CB -0.290 18.700 19.000 -0.018 0.000 0.819 24 A HN 0.729 nan 8.150 nan 0.000 0.448 25 R N -0.822 119.676 120.500 -0.002 0.000 2.369 25 R HA 0.036 4.376 4.340 -0.000 0.000 0.200 25 R C 0.367 176.674 176.300 0.011 0.000 1.046 25 R CA 0.059 56.162 56.100 0.005 0.000 1.057 25 R CB -0.098 30.205 30.300 0.005 0.000 0.888 25 R HN 0.314 nan 8.270 nan 0.000 0.474 26 R N 1.914 122.422 120.500 0.014 0.000 2.574 26 R HA 0.150 4.490 4.340 -0.000 0.000 0.266 26 R C 0.623 176.940 176.300 0.029 0.000 1.157 26 R CA -0.127 55.988 56.100 0.025 0.000 1.187 26 R CB 0.440 30.761 30.300 0.034 0.000 1.179 26 R HN 0.091 nan 8.270 nan 0.000 0.600 27 K N -0.115 120.309 120.400 0.039 0.000 2.210 27 K HA 0.311 4.631 4.320 -0.000 0.000 0.236 27 K C 0.921 177.557 176.600 0.059 0.000 1.016 27 K CA -0.683 55.629 56.287 0.042 0.000 0.913 27 K CB 1.291 33.815 32.500 0.040 0.000 1.141 27 K HN 0.341 nan 8.250 nan 0.000 0.462 28 R N -0.004 120.532 120.500 0.061 0.000 2.112 28 R HA -0.174 4.166 4.340 -0.000 0.000 0.242 28 R C -0.043 176.319 176.300 0.103 0.000 1.137 28 R CA 2.444 58.589 56.100 0.075 0.000 0.944 28 R CB -0.061 30.283 30.300 0.074 0.000 0.857 28 R HN 0.689 nan 8.270 nan 0.000 0.435 29 D N -0.754 119.724 120.400 0.129 0.000 2.772 29 D HA 0.220 4.860 4.640 -0.000 0.000 0.272 29 D C -0.073 176.325 176.300 0.162 0.000 1.314 29 D CA 0.061 54.194 54.000 0.221 0.000 0.835 29 D CB 0.897 41.848 40.800 0.252 0.000 1.080 29 D HN 0.353 nan 8.370 nan 0.000 0.482 30 G N -0.068 108.800 108.800 0.114 0.000 2.531 30 G HA2 0.199 4.159 3.960 -0.000 0.000 0.281 30 G HA3 0.199 4.159 3.960 -0.000 0.000 0.281 30 G C -0.042 174.885 174.900 0.044 0.000 1.382 30 G CA -0.679 44.459 45.100 0.063 0.000 1.045 30 G HN 0.065 nan 8.290 nan 0.000 0.533 31 K N -0.075 120.331 120.400 0.009 0.000 2.451 31 K HA 0.145 4.465 4.320 -0.000 0.000 0.280 31 K C -0.957 175.699 176.600 0.092 0.000 1.020 31 K CA -0.173 56.098 56.287 -0.025 0.000 1.008 31 K CB 0.170 32.667 32.500 -0.005 0.000 0.917 31 K HN 0.451 nan 8.250 nan 0.000 0.478 32 Y N 3.628 123.960 120.300 0.054 0.000 2.377 32 Y HA 0.302 4.852 4.550 0.000 0.000 0.339 32 Y C 0.604 176.515 175.900 0.018 0.000 1.011 32 Y CA -1.723 56.397 58.100 0.032 0.000 1.093 32 Y CB 0.489 38.978 38.460 0.048 0.000 1.201 32 Y HN 0.409 nan 8.280 nan 0.000 0.455 33 I N 1.242 121.911 120.570 0.164 0.000 2.700 33 I HA -0.077 4.093 4.170 -0.000 0.000 0.261 33 I C 0.549 176.736 176.117 0.117 0.000 1.219 33 I CA 1.318 62.673 61.300 0.091 0.000 1.463 33 I CB -1.026 36.938 38.000 -0.060 0.000 1.092 33 I HN 0.901 nan 8.210 nan 0.000 0.452 34 E N 0.476 120.698 120.200 0.037 0.000 3.260 34 E HA 0.045 4.395 4.350 -0.000 0.000 0.328 34 E C -0.993 175.456 176.600 -0.252 0.000 1.112 34 E CA -0.446 55.952 56.400 -0.002 0.000 0.898 34 E CB 1.239 31.037 29.700 0.162 0.000 1.191 34 E HN 0.046 nan 8.360 nan 0.000 0.480 35 K N 4.244 124.474 120.400 -0.284 0.000 2.218 35 K HA 0.408 4.728 4.320 -0.000 0.000 0.276 35 K C 0.893 177.433 176.600 -0.099 0.000 1.022 35 K CA -0.021 56.078 56.287 -0.313 0.000 0.946 35 K CB 0.526 32.914 32.500 -0.187 0.000 1.000 35 K HN 0.532 nan 8.250 nan 0.000 0.468 36 I N -0.691 119.823 120.570 -0.093 0.000 4.453 36 I HA 0.434 4.604 4.170 -0.000 0.000 0.342 36 I C 0.073 176.141 176.117 -0.083 0.000 1.341 36 I CA -0.511 60.764 61.300 -0.041 0.000 1.217 36 I CB 1.108 39.117 38.000 0.014 0.000 1.545 36 I HN 0.669 nan 8.210 nan 0.000 0.557 37 G N 1.411 110.156 108.800 -0.092 0.000 2.340 37 G HA2 0.388 4.348 3.960 -0.000 0.000 0.300 37 G HA3 0.388 4.348 3.960 -0.000 0.000 0.300 37 G C -2.002 172.881 174.900 -0.028 0.000 1.488 37 G CA -0.418 44.583 45.100 -0.164 0.000 0.878 37 G HN 0.318 nan 8.290 nan 0.000 0.618 38 Y N -1.188 119.133 120.300 0.035 0.000 2.570 38 Y HA 0.903 5.453 4.550 -0.000 0.000 0.345 38 Y C -1.010 174.967 175.900 0.129 0.000 1.014 38 Y CA -2.813 55.338 58.100 0.086 0.000 1.063 38 Y CB 1.901 40.423 38.460 0.104 0.000 1.272 38 Y HN 1.149 nan 8.280 nan 0.000 0.477 39 Y N 1.233 121.680 120.300 0.244 0.000 2.399 39 Y HA 0.462 5.012 4.550 -0.000 0.000 0.327 39 Y C -2.145 173.827 175.900 0.121 0.000 1.111 39 Y CA -1.573 56.611 58.100 0.140 0.000 1.047 39 Y CB 1.872 40.350 38.460 0.030 0.000 1.259 39 Y HN 0.822 nan 8.280 nan 0.000 0.434 40 D N 9.018 129.176 120.400 -0.402 0.000 2.454 40 D HA 0.351 4.991 4.640 -0.000 0.000 0.225 40 D C -1.835 174.100 176.300 -0.608 0.000 1.081 40 D CA -2.661 51.010 54.000 -0.548 0.000 0.864 40 D CB 1.843 42.469 40.800 -0.290 0.000 1.040 40 D HN 0.419 nan 8.370 nan 0.000 0.517 41 P HA -0.194 nan 4.420 nan 0.000 0.217 41 P C 0.775 178.021 177.300 -0.090 0.000 1.148 41 P CA 0.941 63.806 63.100 -0.392 0.000 0.834 41 P CB 0.342 31.952 31.700 -0.151 0.000 0.783 42 R N -0.244 120.200 120.500 -0.094 0.000 2.310 42 R HA 0.079 4.419 4.340 -0.000 0.000 0.202 42 R C 0.461 176.718 176.300 -0.071 0.000 0.933 42 R CA -0.144 55.927 56.100 -0.048 0.000 1.054 42 R CB -0.383 29.909 30.300 -0.014 0.000 0.985 42 R HN 0.061 nan 8.270 nan 0.000 0.489 43 K N 0.826 121.195 120.400 -0.052 0.000 3.264 43 K HA -0.165 4.155 4.320 -0.000 0.000 0.267 43 K C 0.448 177.020 176.600 -0.046 0.000 0.886 43 K CA 1.309 57.558 56.287 -0.064 0.000 0.665 43 K CB -1.885 30.284 32.500 -0.552 0.000 1.447 43 K HN 0.357 nan 8.250 nan 0.000 0.464 44 T N -2.357 112.211 114.554 0.023 0.000 3.565 44 T HA 0.143 4.493 4.350 -0.000 0.000 0.248 44 T C 0.280 175.021 174.700 0.069 0.000 1.033 44 T CA 0.265 62.388 62.100 0.039 0.000 0.952 44 T CB 0.045 68.954 68.868 0.069 0.000 1.072 44 T HN 0.436 nan 8.240 nan 0.000 0.609 45 T N 0.492 115.098 114.554 0.086 0.000 3.402 45 T HA 0.244 4.594 4.350 -0.000 0.000 0.413 45 T C -2.479 172.331 174.700 0.184 0.000 1.695 45 T CA -0.671 61.497 62.100 0.113 0.000 1.127 45 T CB 1.337 70.280 68.868 0.124 0.000 1.562 45 T HN -0.139 nan 8.240 nan 0.000 0.470 46 P HA -0.077 nan 4.420 nan 0.000 0.218 46 P C 0.023 177.539 177.300 0.359 0.000 1.152 46 P CA 1.324 64.553 63.100 0.216 0.000 0.857 46 P CB 0.013 31.797 31.700 0.141 0.000 0.787 47 D N 0.022 120.602 120.400 0.300 0.000 2.557 47 D HA 0.044 4.684 4.640 -0.000 0.000 0.236 47 D C 1.084 177.580 176.300 0.327 0.000 1.154 47 D CA -0.365 53.806 54.000 0.285 0.000 0.985 47 D CB -0.302 40.640 40.800 0.236 0.000 1.010 47 D HN 0.418 nan 8.370 nan 0.000 0.516 48 W N 1.720 123.113 121.300 0.156 0.000 3.256 48 W HA 0.289 4.949 4.660 -0.000 0.000 0.269 48 W C -0.417 176.241 176.519 0.232 0.000 1.310 48 W CA -0.332 57.091 57.345 0.131 0.000 1.673 48 W CB -0.169 29.326 29.460 0.058 0.000 1.115 48 W HN 0.059 nan 8.180 nan 0.000 0.686 49 L N 1.150 122.221 121.223 -0.253 0.000 2.905 49 L HA 0.426 4.766 4.340 -0.000 0.000 0.260 49 L C -1.159 175.503 176.870 -0.346 0.000 0.933 49 L CA -0.904 53.766 54.840 -0.284 0.000 1.034 49 L CB 1.216 42.908 42.059 -0.612 0.000 1.550 49 L HN -0.059 nan 8.230 nan 0.000 0.480 50 K N 3.718 123.826 120.400 -0.486 0.000 2.435 50 K HA 0.941 5.261 4.320 -0.000 0.000 0.251 50 K C -2.019 174.296 176.600 -0.475 0.000 0.954 50 K CA -0.697 55.268 56.287 -0.537 0.000 0.820 50 K CB 2.564 34.529 32.500 -0.891 0.000 1.292 50 K HN 0.451 nan 8.250 nan 0.000 0.436 51 V N 2.091 121.818 119.914 -0.313 0.000 2.852 51 V HA 0.102 4.222 4.120 -0.000 0.000 0.300 51 V C -1.530 174.468 176.094 -0.159 0.000 1.205 51 V CA -0.962 61.204 62.300 -0.223 0.000 0.940 51 V CB 1.949 33.660 31.823 -0.186 0.000 1.047 51 V HN 0.880 nan 8.190 nan 0.000 0.429 52 D N 3.333 123.659 120.400 -0.124 0.000 2.422 52 D HA 0.257 4.897 4.640 -0.000 0.000 0.227 52 D C 1.143 177.400 176.300 -0.071 0.000 1.190 52 D CA 0.036 53.985 54.000 -0.084 0.000 0.905 52 D CB 1.571 42.334 40.800 -0.061 0.000 1.034 52 D HN 0.384 nan 8.370 nan 0.000 0.507 53 V N 2.472 122.338 119.914 -0.080 0.000 2.252 53 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 53 V C 2.059 178.112 176.094 -0.067 0.000 1.056 53 V CA 1.199 63.448 62.300 -0.084 0.000 1.022 53 V CB -0.694 31.080 31.823 -0.082 0.000 0.641 53 V HN 0.410 nan 8.190 nan 0.000 0.445 54 E N 0.660 120.824 120.200 -0.061 0.000 2.103 54 E HA -0.289 4.061 4.350 -0.000 0.000 0.229 54 E C 2.443 179.013 176.600 -0.050 0.000 1.061 54 E CA 2.517 58.882 56.400 -0.058 0.000 0.916 54 E CB -0.457 29.203 29.700 -0.066 0.000 0.806 54 E HN 0.554 nan 8.360 nan 0.000 0.489 55 R N -0.030 120.437 120.500 -0.055 0.000 2.080 55 R HA -0.092 4.248 4.340 -0.000 0.000 0.236 55 R C 2.378 178.727 176.300 0.081 0.000 1.137 55 R CA 1.235 57.305 56.100 -0.051 0.000 0.943 55 R CB -1.281 29.001 30.300 -0.030 0.000 0.846 55 R HN 0.294 nan 8.270 nan 0.000 0.431 56 A N 1.840 124.717 122.820 0.094 0.000 1.954 56 A HA -0.274 4.046 4.320 -0.000 0.000 0.222 56 A C 2.328 179.953 177.584 0.070 0.000 1.199 56 A CA 2.034 54.134 52.037 0.104 0.000 0.657 56 A CB -0.510 18.473 19.000 -0.028 0.000 0.823 56 A HN 0.303 nan 8.150 nan 0.000 0.463 57 R N -2.403 118.091 120.500 -0.009 0.000 2.062 57 R HA -0.117 4.223 4.340 -0.000 0.000 0.231 57 R C 2.250 178.542 176.300 -0.012 0.000 1.136 57 R CA 1.563 57.631 56.100 -0.053 0.000 0.948 57 R CB -0.815 29.441 30.300 -0.073 0.000 0.845 57 R HN 0.731 nan 8.270 nan 0.000 0.430 58 Y N 0.581 120.799 120.300 -0.137 0.000 2.002 58 Y HA -0.358 4.192 4.550 -0.000 0.000 0.268 58 Y C 2.073 177.893 175.900 -0.135 0.000 1.177 58 Y CA 1.779 59.756 58.100 -0.205 0.000 1.111 58 Y CB -0.878 37.359 38.460 -0.371 0.000 0.952 58 Y HN 0.111 nan 8.280 nan 0.000 0.491 59 W N 0.515 121.827 121.300 0.020 0.000 2.302 59 W HA -0.331 4.329 4.660 -0.000 0.000 0.320 59 W C 2.548 178.967 176.519 -0.166 0.000 1.241 59 W CA 1.421 58.714 57.345 -0.085 0.000 1.264 59 W CB -0.663 28.833 29.460 0.059 0.000 1.154 59 W HN 0.174 nan 8.180 nan 0.000 0.483 60 L N 0.230 121.540 121.223 0.145 0.000 2.043 60 L HA -0.249 4.091 4.340 -0.000 0.000 0.212 60 L C 2.378 179.239 176.870 -0.015 0.000 1.075 60 L CA 1.673 56.541 54.840 0.046 0.000 0.752 60 L CB -1.248 40.806 42.059 -0.008 0.000 0.891 60 L HN 0.024 nan 8.230 nan 0.000 0.432 61 S N -0.379 115.265 115.700 -0.093 0.000 2.881 61 S HA 0.059 4.529 4.470 -0.000 0.000 0.228 61 S C 0.735 175.220 174.600 -0.191 0.000 0.965 61 S CA 0.408 58.525 58.200 -0.138 0.000 0.998 61 S CB -0.537 62.571 63.200 -0.154 0.000 0.795 61 S HN 0.327 nan 8.310 nan 0.000 0.518 62 V N -4.804 115.027 119.914 -0.138 0.000 3.503 62 V HA 0.731 4.851 4.120 -0.000 0.000 0.426 62 V C 0.794 176.890 176.094 0.004 0.000 1.555 62 V CA -0.334 61.906 62.300 -0.099 0.000 1.586 62 V CB -0.399 31.318 31.823 -0.177 0.000 1.152 62 V HN 0.701 nan 8.190 nan 0.000 0.571 63 G N 0.106 108.912 108.800 0.010 0.000 2.148 63 G HA2 0.163 4.123 3.960 -0.000 0.000 0.203 63 G HA3 0.163 4.123 3.960 -0.000 0.000 0.203 63 G C 0.330 175.245 174.900 0.025 0.000 0.993 63 G CA 0.020 45.132 45.100 0.020 0.000 0.661 63 G HN 1.897 nan 8.290 nan 0.000 0.518 64 A N 0.057 122.905 122.820 0.046 0.000 2.401 64 A HA 0.691 5.011 4.320 -0.000 0.000 0.259 64 A C 0.265 177.856 177.584 0.011 0.000 1.103 64 A CA 0.210 52.258 52.037 0.017 0.000 0.789 64 A CB 0.533 19.575 19.000 0.070 0.000 1.035 64 A HN 0.265 nan 8.150 nan 0.000 0.491 65 Q N 2.878 122.669 119.800 -0.015 0.000 2.464 65 Q HA 0.328 4.668 4.340 -0.000 0.000 0.256 65 Q C -2.660 173.334 176.000 -0.010 0.000 1.020 65 Q CA -1.990 53.813 55.803 -0.001 0.000 0.716 65 Q CB 1.795 30.527 28.738 -0.010 0.000 1.230 65 Q HN 0.591 nan 8.270 nan 0.000 0.494 66 P HA 0.009 nan 4.420 nan 0.000 0.268 66 P C -0.120 177.171 177.300 -0.015 0.000 1.205 66 P CA -0.004 63.097 63.100 0.001 0.000 0.771 66 P CB 0.791 32.523 31.700 0.054 0.000 0.858 67 T N 1.841 116.374 114.554 -0.035 0.000 2.724 67 T HA -0.046 4.304 4.350 -0.000 0.000 0.324 67 T C 1.293 175.966 174.700 -0.044 0.000 1.071 67 T CA 0.098 62.174 62.100 -0.041 0.000 1.061 67 T CB 0.093 68.930 68.868 -0.052 0.000 0.990 67 T HN 0.430 nan 8.240 nan 0.000 0.543 68 D N 0.561 120.933 120.400 -0.047 0.000 2.084 68 D HA -0.086 4.554 4.640 -0.000 0.000 0.196 68 D C 2.349 178.607 176.300 -0.069 0.000 0.985 68 D CA 1.502 55.470 54.000 -0.053 0.000 0.826 68 D CB -0.561 40.211 40.800 -0.046 0.000 0.978 68 D HN 0.671 nan 8.370 nan 0.000 0.456 69 T N -0.808 113.698 114.554 -0.081 0.000 3.098 69 T HA 0.050 4.400 4.350 -0.000 0.000 0.266 69 T C 1.546 176.153 174.700 -0.155 0.000 1.145 69 T CA 1.336 63.368 62.100 -0.113 0.000 1.092 69 T CB -0.054 68.743 68.868 -0.119 0.000 0.908 69 T HN 0.097 nan 8.240 nan 0.000 0.526 70 A N 1.354 124.103 122.820 -0.119 0.000 1.871 70 A HA 0.215 4.535 4.320 -0.000 0.000 0.211 70 A C 2.360 179.897 177.584 -0.079 0.000 1.207 70 A CA 1.111 53.075 52.037 -0.121 0.000 0.620 70 A CB -0.685 18.265 19.000 -0.083 0.000 0.860 70 A HN 0.531 nan 8.150 nan 0.000 0.450 71 R N 0.102 120.587 120.500 -0.025 0.000 2.094 71 R HA -0.236 4.104 4.340 -0.000 0.000 0.239 71 R C 2.429 178.732 176.300 0.005 0.000 1.137 71 R CA 2.066 58.194 56.100 0.047 0.000 0.943 71 R CB -0.444 29.852 30.300 -0.006 0.000 0.850 71 R HN 0.528 nan 8.270 nan 0.000 0.433 72 R N 0.593 121.054 120.500 -0.065 0.000 2.140 72 R HA -0.207 4.133 4.340 -0.000 0.000 0.250 72 R C 2.190 178.444 176.300 -0.076 0.000 1.150 72 R CA 2.204 58.260 56.100 -0.073 0.000 0.966 72 R CB -0.464 29.780 30.300 -0.095 0.000 0.869 72 R HN 0.395 nan 8.270 nan 0.000 0.445 73 L N 0.322 121.458 121.223 -0.145 0.000 2.131 73 L HA -0.105 4.235 4.340 -0.000 0.000 0.206 73 L C 2.578 179.380 176.870 -0.114 0.000 1.087 73 L CA 0.648 55.367 54.840 -0.202 0.000 0.767 73 L CB -0.247 41.577 42.059 -0.391 0.000 0.917 73 L HN 0.254 nan 8.230 nan 0.000 0.441 74 L N -0.365 120.833 121.223 -0.041 0.000 2.017 74 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 74 L C 2.916 179.861 176.870 0.125 0.000 1.073 74 L CA 1.282 56.131 54.840 0.016 0.000 0.745 74 L CB -0.376 41.729 42.059 0.077 0.000 0.894 74 L HN 0.247 nan 8.230 nan 0.000 0.432 75 R N 0.020 120.700 120.500 0.300 0.000 2.080 75 R HA -0.271 4.069 4.340 -0.000 0.000 0.236 75 R C 2.258 178.633 176.300 0.125 0.000 1.137 75 R CA 2.113 58.418 56.100 0.341 0.000 0.943 75 R CB -0.417 29.961 30.300 0.130 0.000 0.846 75 R HN 0.395 nan 8.270 nan 0.000 0.431 76 Q N -0.361 119.464 119.800 0.040 0.000 2.376 76 Q HA -0.170 4.170 4.340 -0.000 0.000 0.211 76 Q C 1.516 177.497 176.000 -0.032 0.000 0.986 76 Q CA 1.448 57.249 55.803 -0.003 0.000 0.886 76 Q CB -0.004 28.712 28.738 -0.036 0.000 0.927 76 Q HN 0.523 nan 8.270 nan 0.000 0.457 77 A N -0.341 122.453 122.820 -0.043 0.000 1.903 77 A HA 0.243 4.563 4.320 -0.000 0.000 0.213 77 A C 1.621 179.179 177.584 -0.044 0.000 1.185 77 A CA 1.178 53.171 52.037 -0.074 0.000 0.628 77 A CB -0.143 18.796 19.000 -0.100 0.000 0.830 77 A HN 0.630 nan 8.150 nan 0.000 0.446 78 G N -1.964 106.829 108.800 -0.011 0.000 2.147 78 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.128 78 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.128 78 G C 0.690 175.568 174.900 -0.038 0.000 1.026 78 G CA 0.303 45.404 45.100 0.003 0.000 0.693 78 G HN 0.623 nan 8.290 nan 0.000 0.499 79 V N -0.268 119.582 119.914 -0.107 0.000 2.407 79 V HA -0.086 4.034 4.120 -0.000 0.000 0.248 79 V C 2.325 178.148 176.094 -0.453 0.000 1.055 79 V CA 2.498 64.589 62.300 -0.347 0.000 1.049 79 V CB -0.691 30.800 31.823 -0.552 0.000 0.662 79 V HN 0.423 nan 8.190 nan 0.000 0.455 80 F N -0.838 119.097 119.950 -0.025 0.000 2.446 80 F HA 0.257 4.784 4.527 -0.000 0.000 0.292 80 F C 1.455 177.244 175.800 -0.018 0.000 1.096 80 F CA -0.349 57.638 58.000 -0.021 0.000 1.438 80 F CB -0.269 38.718 39.000 -0.023 0.000 1.107 80 F HN -0.125 nan 8.300 nan 0.000 0.546 81 R N 2.662 123.255 120.500 0.156 0.000 2.538 81 R HA -0.119 4.221 4.340 -0.000 0.000 0.273 81 R C 1.044 177.372 176.300 0.047 0.000 0.967 81 R CA 0.508 56.656 56.100 0.080 0.000 1.101 81 R CB 0.349 30.678 30.300 0.049 0.000 0.908 81 R HN 0.284 nan 8.270 nan 0.000 0.411 82 Q N 3.052 122.874 119.800 0.037 0.000 2.149 82 Q HA 0.076 4.416 4.340 -0.000 0.000 0.221 82 Q C -0.416 175.591 176.000 0.011 0.000 0.807 82 Q CA -0.245 55.571 55.803 0.022 0.000 1.000 82 Q CB 0.372 29.127 28.738 0.028 0.000 1.157 82 Q HN 0.567 nan 8.270 nan 0.000 0.487 83 E N 0.000 120.206 120.200 0.010 0.000 2.725 83 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 83 E CA 0.000 56.404 56.400 0.006 0.000 0.976 83 E CB 0.000 29.701 29.700 0.002 0.000 0.812 83 E HN 0.000 nan 8.360 nan 0.000 0.440