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 2pa1_1_A DATA FIRST_RESID 0 DATA SEQUENCE SMALTVDVAG PAPWGFRITG GRDFHTPIMV TKVAERGKAK DADLRPGDII DATA SEQUENCE VAINGESAEG MLHAEAQSKI RQSPSPLRLQ LDRITSL 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 0 S HA 0.000 nan 4.470 nan 0.000 0.327 0 S C 0.000 174.594 174.600 -0.009 0.000 1.055 0 S CA 0.000 58.196 58.200 -0.007 0.000 1.107 0 S CB 0.000 63.196 63.200 -0.007 0.000 0.593 1 M N 2.127 121.720 119.600 -0.012 0.000 2.311 1 M HA 0.770 5.250 4.480 0.000 0.000 0.325 1 M C -0.398 175.891 176.300 -0.018 0.000 1.061 1 M CA -0.508 54.783 55.300 -0.014 0.000 0.957 1 M CB 1.635 34.225 32.600 -0.015 0.000 1.646 1 M HN 1.145 nan 8.290 nan 0.000 0.434 2 A N 5.932 128.741 122.820 -0.018 0.000 2.363 2 A HA 0.744 5.065 4.320 0.000 0.000 0.270 2 A C -1.206 176.363 177.584 -0.026 0.000 1.121 2 A CA -0.349 51.675 52.037 -0.021 0.000 0.800 2 A CB 0.158 19.148 19.000 -0.018 0.000 1.052 2 A HN 0.903 nan 8.150 nan 0.000 0.493 3 L N 1.174 122.378 121.223 -0.033 0.000 2.424 3 L HA 0.575 4.915 4.340 0.000 0.000 0.258 3 L C -0.359 176.484 176.870 -0.046 0.000 0.995 3 L CA -0.546 54.271 54.840 -0.038 0.000 0.821 3 L CB 2.869 44.902 42.059 -0.044 0.000 1.383 3 L HN 0.635 nan 8.230 nan 0.000 0.410 4 T N 1.051 115.577 114.554 -0.046 0.000 2.824 4 T HA 0.659 5.009 4.350 0.000 0.000 0.282 4 T C -0.762 173.902 174.700 -0.061 0.000 0.993 4 T CA -0.511 61.557 62.100 -0.053 0.000 0.967 4 T CB 2.127 70.970 68.868 -0.043 0.000 0.960 4 T HN 0.195 nan 8.240 nan 0.000 0.441 5 V N 3.058 122.923 119.914 -0.081 0.000 2.531 5 V HA 0.385 4.506 4.120 0.000 0.000 0.301 5 V C -0.890 175.147 176.094 -0.095 0.000 1.034 5 V CA -0.927 61.319 62.300 -0.090 0.000 0.865 5 V CB 2.027 33.777 31.823 -0.122 0.000 0.995 5 V HN 0.827 nan 8.190 nan 0.000 0.424 6 D N 3.552 123.912 120.400 -0.068 0.000 2.329 6 D HA 0.376 5.016 4.640 0.000 0.000 0.232 6 D C -0.343 175.932 176.300 -0.041 0.000 1.088 6 D CA -0.024 53.940 54.000 -0.060 0.000 0.835 6 D CB 2.019 42.802 40.800 -0.028 0.000 1.078 6 D HN 0.237 nan 8.370 nan 0.000 0.495 7 V N 2.218 122.090 119.914 -0.070 0.000 2.406 7 V HA 0.450 4.570 4.120 0.000 0.000 0.272 7 V C 0.779 176.987 176.094 0.191 0.000 1.043 7 V CA -1.011 61.305 62.300 0.026 0.000 0.915 7 V CB 1.014 32.819 31.823 -0.030 0.000 0.988 7 V HN 0.621 nan 8.190 nan 0.000 0.466 8 A N 4.430 127.378 122.820 0.213 0.000 2.462 8 A HA 0.633 4.953 4.320 0.000 0.000 0.243 8 A C 0.865 178.669 177.584 0.366 0.000 1.076 8 A CA 0.492 52.670 52.037 0.235 0.000 0.773 8 A CB 0.234 19.311 19.000 0.128 0.000 1.010 8 A HN 1.034 nan 8.150 nan 0.000 0.493 9 G N 1.262 110.243 108.800 0.301 0.000 2.537 9 G HA2 0.644 4.604 3.960 0.000 0.000 0.297 9 G HA3 0.644 4.604 3.960 0.000 0.000 0.297 9 G C -2.231 172.633 174.900 -0.060 0.000 1.310 9 G CA -1.141 43.995 45.100 0.060 0.000 1.027 9 G HN 0.678 nan 8.290 nan 0.000 0.505 10 P HA 0.441 nan 4.420 nan 0.000 0.277 10 P C -0.086 176.771 177.300 -0.739 0.000 1.271 10 P CA -0.213 62.665 63.100 -0.371 0.000 0.795 10 P CB 0.832 32.393 31.700 -0.231 0.000 1.101 11 A N 0.960 123.122 122.820 -1.095 0.000 2.386 11 A HA 0.392 4.712 4.320 0.000 0.000 0.246 11 A C -1.821 175.443 177.584 -0.532 0.000 1.089 11 A CA -0.797 50.527 52.037 -1.189 0.000 0.790 11 A CB -1.918 16.415 19.000 -1.112 0.000 1.042 11 A HN 0.449 nan 8.150 nan 0.000 0.497 12 P HA 0.061 nan 4.420 nan 0.000 0.265 12 P C -0.327 176.792 177.300 -0.302 0.000 1.193 12 P CA 0.138 63.039 63.100 -0.332 0.000 0.765 12 P CB 0.237 31.848 31.700 -0.149 0.000 0.823 13 W N 1.995 123.314 121.300 0.031 0.000 2.518 13 W HA 0.190 4.850 4.660 -0.000 0.000 0.273 13 W C 1.447 178.088 176.519 0.202 0.000 1.247 13 W CA 0.590 58.023 57.345 0.146 0.000 1.288 13 W CB -0.340 29.294 29.460 0.290 0.000 1.107 13 W HN 0.624 nan 8.180 nan 0.000 0.586 14 G N 0.534 109.512 108.800 0.297 0.000 2.203 14 G HA2 -0.217 3.744 3.960 0.000 0.000 0.231 14 G HA3 -0.217 3.744 3.960 0.000 0.000 0.231 14 G C -0.546 174.561 174.900 0.344 0.000 1.058 14 G CA -0.134 45.105 45.100 0.232 0.000 0.781 14 G HN 0.424 nan 8.290 nan 0.000 0.496 15 F N -2.034 117.981 119.950 0.108 0.000 2.685 15 F HA 0.918 5.445 4.527 0.000 0.000 0.315 15 F C -0.578 175.257 175.800 0.058 0.000 1.126 15 F CA -2.239 55.802 58.000 0.069 0.000 0.950 15 F CB 1.109 40.142 39.000 0.055 0.000 1.360 15 F HN 0.188 nan 8.300 nan 0.000 0.469 16 R N 1.586 122.152 120.500 0.111 0.000 2.807 16 R HA 0.845 5.185 4.340 0.000 0.000 0.276 16 R C -1.257 175.109 176.300 0.109 0.000 0.979 16 R CA -0.974 55.118 56.100 -0.014 0.000 0.928 16 R CB 2.365 32.677 30.300 0.019 0.000 1.191 16 R HN 0.902 nan 8.270 nan 0.000 0.471 17 I N -2.088 118.506 120.570 0.041 0.000 3.002 17 I HA 0.682 4.852 4.170 0.000 0.000 0.310 17 I C -0.821 175.374 176.117 0.129 0.000 1.087 17 I CA -0.655 60.705 61.300 0.101 0.000 1.017 17 I CB 2.544 40.596 38.000 0.086 0.000 1.226 17 I HN 0.425 nan 8.210 nan 0.000 0.443 18 T N 1.584 116.197 114.554 0.098 0.000 2.901 18 T HA 0.785 5.135 4.350 0.000 0.000 0.293 18 T C -0.215 174.483 174.700 -0.004 0.000 1.084 18 T CA 0.505 62.601 62.100 -0.007 0.000 1.008 18 T CB 1.311 70.116 68.868 -0.105 0.000 1.170 18 T HN 1.737 nan 8.240 nan 0.000 0.509 19 G N 0.340 109.009 108.800 -0.218 0.000 2.698 19 G HA2 0.444 4.404 3.960 0.000 0.000 0.225 19 G HA3 0.444 4.404 3.960 0.000 0.000 0.225 19 G C 0.159 175.161 174.900 0.171 0.000 1.345 19 G CA -0.101 44.961 45.100 -0.064 0.000 0.871 19 G HN 2.208 nan 8.290 nan 0.000 0.540 20 G N -1.954 106.961 108.800 0.192 0.000 2.347 20 G HA2 0.511 4.471 3.960 0.000 0.000 0.477 20 G HA3 0.511 4.471 3.960 0.000 0.000 0.477 20 G C 0.486 175.477 174.900 0.153 0.000 1.349 20 G CA 0.576 45.800 45.100 0.208 0.000 1.000 20 G HN 1.557 nan 8.290 nan 0.000 0.605 21 R N -0.104 120.446 120.500 0.083 0.000 2.091 21 R HA -0.141 4.199 4.340 0.000 0.000 0.238 21 R C 2.163 178.355 176.300 -0.179 0.000 1.136 21 R CA 2.679 58.781 56.100 0.004 0.000 0.959 21 R CB -0.344 29.967 30.300 0.017 0.000 0.856 21 R HN 0.626 nan 8.270 nan 0.000 0.437 22 D N -0.819 119.482 120.400 -0.166 0.000 2.371 22 D HA -0.154 4.487 4.640 0.000 0.000 0.221 22 D C 0.837 176.730 176.300 -0.678 0.000 0.986 22 D CA 0.754 54.510 54.000 -0.407 0.000 0.899 22 D CB -0.226 40.388 40.800 -0.309 0.000 0.902 22 D HN 0.361 nan 8.370 nan 0.000 0.530 23 F N -0.162 119.606 119.950 -0.304 0.000 2.682 23 F HA 0.170 4.697 4.527 0.000 0.000 0.308 23 F C 0.371 176.096 175.800 -0.126 0.000 1.093 23 F CA -0.497 57.380 58.000 -0.204 0.000 1.244 23 F CB -0.144 38.783 39.000 -0.121 0.000 1.052 23 F HN -0.079 nan 8.300 nan 0.000 0.573 24 H N 0.564 119.710 119.070 0.128 0.000 2.741 24 H HA -0.170 4.386 4.556 0.000 0.000 0.305 24 H C 0.084 175.465 175.328 0.088 0.000 1.169 24 H CA 1.059 57.157 56.048 0.082 0.000 1.144 24 H CB -2.367 27.422 29.762 0.045 0.000 1.397 24 H HN 0.344 nan 8.280 nan 0.000 0.409 25 T N -2.377 112.276 114.554 0.166 0.000 2.900 25 T HA 0.556 4.907 4.350 0.000 0.000 0.303 25 T C -2.937 171.817 174.700 0.090 0.000 1.142 25 T CA -1.879 60.291 62.100 0.116 0.000 1.007 25 T CB 3.786 72.711 68.868 0.095 0.000 1.156 25 T HN -0.110 nan 8.240 nan 0.000 0.490 26 P HA 0.310 nan 4.420 nan 0.000 0.269 26 P C -0.322 177.011 177.300 0.054 0.000 1.215 26 P CA -0.505 62.627 63.100 0.054 0.000 0.780 26 P CB 0.545 32.268 31.700 0.038 0.000 0.898 27 I N 2.467 123.071 120.570 0.055 0.000 2.517 27 I HA 0.156 4.326 4.170 0.000 0.000 0.285 27 I C 0.955 177.100 176.117 0.047 0.000 1.106 27 I CA 0.465 61.801 61.300 0.060 0.000 1.402 27 I CB -0.114 37.921 38.000 0.058 0.000 1.399 27 I HN 0.277 nan 8.210 nan 0.000 0.535 28 M N 6.953 126.583 119.600 0.051 0.000 2.393 28 M HA 0.441 4.921 4.480 0.000 0.000 0.299 28 M C -1.332 175.009 176.300 0.068 0.000 1.103 28 M CA -0.775 54.550 55.300 0.041 0.000 0.910 28 M CB 1.937 34.551 32.600 0.024 0.000 1.659 28 M HN 0.180 nan 8.290 nan 0.000 0.445 29 V N 4.174 124.128 119.914 0.067 0.000 2.521 29 V HA 0.132 4.253 4.120 0.000 0.000 0.286 29 V C 1.123 177.265 176.094 0.079 0.000 1.034 29 V CA 0.703 63.069 62.300 0.111 0.000 1.045 29 V CB 0.645 32.492 31.823 0.039 0.000 0.974 29 V HN 1.083 nan 8.190 nan 0.000 0.480 30 T N 1.127 115.740 114.554 0.098 0.000 3.056 30 T HA 0.138 4.489 4.350 0.000 0.000 0.241 30 T C 0.636 175.373 174.700 0.062 0.000 1.006 30 T CA 0.100 62.235 62.100 0.058 0.000 1.115 30 T CB 0.378 69.268 68.868 0.037 0.000 0.939 30 T HN 0.415 nan 8.240 nan 0.000 0.462 31 K N 0.735 121.191 120.400 0.093 0.000 2.422 31 K HA 0.725 5.045 4.320 0.000 0.000 0.251 31 K C -1.804 174.876 176.600 0.134 0.000 0.933 31 K CA -0.760 55.578 56.287 0.086 0.000 0.798 31 K CB 2.046 34.585 32.500 0.065 0.000 1.238 31 K HN 0.251 nan 8.250 nan 0.000 0.428 32 V N 2.727 122.703 119.914 0.103 0.000 2.483 32 V HA 0.613 4.733 4.120 0.000 0.000 0.297 32 V C 0.318 176.467 176.094 0.092 0.000 1.027 32 V CA -1.010 61.363 62.300 0.123 0.000 0.855 32 V CB 1.337 33.205 31.823 0.074 0.000 0.995 32 V HN 1.113 nan 8.190 nan 0.000 0.424 33 A N 3.445 126.330 122.820 0.108 0.000 2.546 33 A HA 0.479 4.799 4.320 0.000 0.000 0.243 33 A C 1.448 179.067 177.584 0.058 0.000 1.063 33 A CA 0.709 52.790 52.037 0.074 0.000 0.757 33 A CB 0.141 19.186 19.000 0.075 0.000 0.991 33 A HN 1.289 nan 8.150 nan 0.000 0.503 34 E N 1.708 121.932 120.200 0.040 0.000 2.085 34 E HA -0.014 4.336 4.350 0.000 0.000 0.194 34 E C 1.320 177.938 176.600 0.030 0.000 0.994 34 E CA 2.082 58.500 56.400 0.031 0.000 0.801 34 E CB -0.669 29.045 29.700 0.023 0.000 0.743 34 E HN 1.458 nan 8.360 nan 0.000 0.453 35 R N -0.012 120.507 120.500 0.031 0.000 2.288 35 R HA 0.669 5.009 4.340 0.000 0.000 0.326 35 R C 0.414 176.738 176.300 0.040 0.000 0.959 35 R CA 0.061 56.179 56.100 0.030 0.000 0.834 35 R CB 0.517 30.829 30.300 0.020 0.000 1.157 35 R HN 1.164 nan 8.270 nan 0.000 0.470 36 G N 0.599 109.430 108.800 0.051 0.000 2.451 36 G HA2 0.323 4.283 3.960 0.000 0.000 0.292 36 G HA3 0.323 4.283 3.960 0.000 0.000 0.292 36 G C -0.176 174.779 174.900 0.091 0.000 1.427 36 G CA -0.553 44.590 45.100 0.072 0.000 0.792 36 G HN 0.311 nan 8.290 nan 0.000 0.498 37 K N -0.031 120.446 120.400 0.129 0.000 2.057 37 K HA -0.034 4.286 4.320 0.000 0.000 0.207 37 K C 2.718 179.412 176.600 0.157 0.000 1.049 37 K CA 1.643 58.027 56.287 0.162 0.000 0.931 37 K CB -0.639 32.014 32.500 0.254 0.000 0.714 37 K HN 0.565 nan 8.250 nan 0.000 0.440 38 A N 2.120 125.054 122.820 0.191 0.000 1.902 38 A HA -0.165 4.155 4.320 0.000 0.000 0.217 38 A C 2.246 179.842 177.584 0.021 0.000 1.181 38 A CA 1.464 53.548 52.037 0.079 0.000 0.623 38 A CB -0.302 18.758 19.000 0.099 0.000 0.818 38 A HN 0.132 nan 8.150 nan 0.000 0.443 39 K N -0.069 120.363 120.400 0.053 0.000 2.057 39 K HA -0.176 4.144 4.320 0.000 0.000 0.206 39 K C 1.256 177.867 176.600 0.019 0.000 1.050 39 K CA 1.691 57.995 56.287 0.029 0.000 0.935 39 K CB -0.428 32.095 32.500 0.039 0.000 0.715 39 K HN 0.388 nan 8.250 nan 0.000 0.439 40 D N 0.380 120.799 120.400 0.032 0.000 2.149 40 D HA -0.154 4.486 4.640 0.000 0.000 0.198 40 D C 1.421 177.728 176.300 0.013 0.000 0.990 40 D CA 1.385 55.401 54.000 0.026 0.000 0.839 40 D CB -0.044 40.780 40.800 0.039 0.000 0.948 40 D HN 0.308 nan 8.370 nan 0.000 0.460 41 A N 0.086 122.910 122.820 0.006 0.000 2.251 41 A HA 0.014 4.334 4.320 0.000 0.000 0.209 41 A C 0.502 178.063 177.584 -0.040 0.000 1.187 41 A CA 0.572 52.599 52.037 -0.017 0.000 0.823 41 A CB 0.052 19.035 19.000 -0.028 0.000 0.846 41 A HN 0.069 nan 8.150 nan 0.000 0.486 42 D N -2.152 118.228 120.400 -0.034 0.000 2.800 42 D HA -0.153 4.488 4.640 0.000 0.000 0.232 42 D C -0.318 175.939 176.300 -0.070 0.000 1.137 42 D CA 0.473 54.448 54.000 -0.041 0.000 0.718 42 D CB -1.770 39.011 40.800 -0.032 0.000 1.084 42 D HN 0.357 nan 8.370 nan 0.000 0.432 43 L N 0.689 121.850 121.223 -0.105 0.000 2.416 43 L HA 0.414 4.755 4.340 0.000 0.000 0.272 43 L C 0.478 177.285 176.870 -0.106 0.000 1.161 43 L CA 0.569 55.312 54.840 -0.162 0.000 0.845 43 L CB 0.602 42.473 42.059 -0.313 0.000 1.119 43 L HN 0.110 nan 8.230 nan 0.000 0.464 44 R N 4.692 125.137 120.500 -0.092 0.000 2.750 44 R HA 0.493 4.833 4.340 0.000 0.000 0.281 44 R C -2.473 173.808 176.300 -0.032 0.000 0.972 44 R CA -1.993 54.079 56.100 -0.047 0.000 0.912 44 R CB 1.353 31.632 30.300 -0.035 0.000 1.187 44 R HN 0.431 nan 8.270 nan 0.000 0.464 45 P HA -0.055 nan 4.420 nan 0.000 0.264 45 P C 0.622 177.922 177.300 0.001 0.000 1.183 45 P CA 1.189 64.295 63.100 0.010 0.000 0.763 45 P CB 0.575 32.285 31.700 0.016 0.000 0.807 46 G N 2.061 110.864 108.800 0.005 0.000 2.241 46 G HA2 -0.202 3.759 3.960 0.000 0.000 0.244 46 G HA3 -0.202 3.759 3.960 0.000 0.000 0.244 46 G C -0.044 174.851 174.900 -0.007 0.000 0.998 46 G CA -0.289 44.811 45.100 0.000 0.000 0.621 46 G HN 0.508 nan 8.290 nan 0.000 0.519 47 D N 0.893 121.281 120.400 -0.020 0.000 2.458 47 D HA 0.351 4.991 4.640 0.000 0.000 0.243 47 D C 0.937 177.223 176.300 -0.023 0.000 1.146 47 D CA 0.348 54.328 54.000 -0.034 0.000 0.877 47 D CB 0.637 41.396 40.800 -0.068 0.000 1.176 47 D HN 0.397 nan 8.370 nan 0.000 0.461 48 I N 3.234 123.793 120.570 -0.019 0.000 2.342 48 I HA 0.152 4.323 4.170 0.000 0.000 0.291 48 I C 0.593 176.700 176.117 -0.017 0.000 1.010 48 I CA -0.573 60.723 61.300 -0.007 0.000 1.308 48 I CB 0.830 38.829 38.000 -0.001 0.000 1.400 48 I HN 0.119 nan 8.210 nan 0.000 0.488 49 I N 7.259 127.824 120.570 -0.007 0.000 2.363 49 I HA 0.031 4.202 4.170 0.000 0.000 0.292 49 I C 1.003 177.115 176.117 -0.008 0.000 1.075 49 I CA 0.018 61.308 61.300 -0.016 0.000 1.333 49 I CB 1.058 39.059 38.000 0.001 0.000 1.415 49 I HN 0.476 nan 8.210 nan 0.000 0.502 50 V N 6.101 126.004 119.914 -0.017 0.000 2.725 50 V HA 0.193 4.313 4.120 0.000 0.000 0.247 50 V C 0.851 176.937 176.094 -0.012 0.000 1.058 50 V CA 0.928 63.222 62.300 -0.011 0.000 1.080 50 V CB 0.061 31.876 31.823 -0.014 0.000 0.713 50 V HN 0.834 nan 8.190 nan 0.000 0.465 51 A N -0.338 122.468 122.820 -0.023 0.000 2.549 51 A HA 0.789 5.110 4.320 0.000 0.000 0.297 51 A C -1.309 176.253 177.584 -0.038 0.000 1.061 51 A CA -0.406 51.616 52.037 -0.025 0.000 0.690 51 A CB 1.495 20.481 19.000 -0.025 0.000 1.287 51 A HN 0.150 nan 8.150 nan 0.000 0.402 52 I N 2.207 122.756 120.570 -0.035 0.000 2.411 52 I HA 0.292 4.462 4.170 0.000 0.000 0.284 52 I C -0.250 175.839 176.117 -0.046 0.000 1.012 52 I CA -0.615 60.656 61.300 -0.049 0.000 1.119 52 I CB 1.408 39.385 38.000 -0.039 0.000 1.261 52 I HN 0.674 nan 8.210 nan 0.000 0.448 53 N N 5.273 123.937 118.700 -0.060 0.000 2.727 53 N HA -0.213 4.528 4.740 0.000 0.000 0.249 53 N C 0.984 176.477 175.510 -0.029 0.000 1.048 53 N CA 1.321 54.343 53.050 -0.046 0.000 0.714 53 N CB -0.899 37.565 38.487 -0.039 0.000 0.959 53 N HN 1.186 nan 8.380 nan 0.000 0.544 54 G N -0.732 108.050 108.800 -0.030 0.000 2.234 54 G HA2 -0.367 3.593 3.960 0.000 0.000 0.260 54 G HA3 -0.367 3.593 3.960 0.000 0.000 0.260 54 G C -0.138 174.752 174.900 -0.016 0.000 0.987 54 G CA 0.634 45.722 45.100 -0.021 0.000 0.625 54 G HN 0.637 nan 8.290 nan 0.000 0.532 55 E N 1.297 121.488 120.200 -0.016 0.000 2.194 55 E HA 0.510 4.860 4.350 0.000 0.000 0.284 55 E C 0.606 177.201 176.600 -0.008 0.000 1.035 55 E CA 0.035 56.429 56.400 -0.009 0.000 0.836 55 E CB 0.612 30.308 29.700 -0.007 0.000 1.070 55 E HN 0.205 nan 8.360 nan 0.000 0.401 56 S N 3.110 118.807 115.700 -0.004 0.000 2.563 56 S HA 0.022 4.492 4.470 0.000 0.000 0.294 56 S C 0.794 175.396 174.600 0.003 0.000 1.279 56 S CA 0.458 58.657 58.200 -0.001 0.000 1.069 56 S CB 0.796 63.998 63.200 0.003 0.000 0.828 56 S HN 0.625 nan 8.310 nan 0.000 0.497 57 A N 3.949 126.772 122.820 0.005 0.000 2.095 57 A HA 0.143 4.463 4.320 0.000 0.000 0.212 57 A C 1.847 179.445 177.584 0.023 0.000 1.162 57 A CA 0.823 52.867 52.037 0.011 0.000 0.753 57 A CB -0.551 18.455 19.000 0.010 0.000 0.840 57 A HN 1.002 nan 8.150 nan 0.000 0.468 58 E N 0.303 120.517 120.200 0.022 0.000 2.086 58 E HA -0.210 4.140 4.350 0.000 0.000 0.200 58 E C 1.664 178.285 176.600 0.036 0.000 1.012 58 E CA 1.635 58.053 56.400 0.030 0.000 0.812 58 E CB -0.463 29.252 29.700 0.025 0.000 0.743 58 E HN 0.435 nan 8.360 nan 0.000 0.453 59 G N 0.043 108.860 108.800 0.029 0.000 2.985 59 G HA2 0.122 4.082 3.960 0.000 0.000 0.209 59 G HA3 0.122 4.082 3.960 0.000 0.000 0.209 59 G C 0.446 175.363 174.900 0.030 0.000 1.165 59 G CA -0.392 44.725 45.100 0.030 0.000 0.776 59 G HN 0.109 nan 8.290 nan 0.000 0.541 60 M N 1.123 120.742 119.600 0.033 0.000 2.217 60 M HA 0.298 4.778 4.480 0.000 0.000 0.354 60 M C 0.072 176.404 176.300 0.054 0.000 1.225 60 M CA -0.129 55.191 55.300 0.033 0.000 1.137 60 M CB 1.469 34.084 32.600 0.025 0.000 1.576 60 M HN -0.108 nan 8.290 nan 0.000 0.461 61 L N 1.466 122.720 121.223 0.052 0.000 2.473 61 L HA -0.004 4.336 4.340 0.000 0.000 0.268 61 L C 1.572 178.523 176.870 0.136 0.000 1.215 61 L CA -0.151 54.742 54.840 0.088 0.000 0.823 61 L CB 0.135 42.230 42.059 0.060 0.000 1.099 61 L HN 0.723 nan 8.230 nan 0.000 0.483 62 H N 1.980 121.134 119.070 0.140 0.000 2.289 62 H HA -0.227 4.329 4.556 0.001 0.000 0.296 62 H C 1.845 177.221 175.328 0.080 0.000 1.091 62 H CA 2.279 58.410 56.048 0.140 0.000 1.274 62 H CB 0.233 30.171 29.762 0.293 0.000 1.364 62 H HN 0.751 nan 8.280 nan 0.000 0.490 63 A N 0.224 123.094 122.820 0.082 0.000 1.969 63 A HA -0.172 4.148 4.320 0.000 0.000 0.218 63 A C 2.359 179.921 177.584 -0.037 0.000 1.169 63 A CA 1.649 53.684 52.037 -0.004 0.000 0.635 63 A CB -0.603 18.437 19.000 0.066 0.000 0.810 63 A HN 0.715 nan 8.150 nan 0.000 0.445 64 E N -0.022 120.174 120.200 -0.007 0.000 2.051 64 E HA -0.126 4.224 4.350 0.000 0.000 0.192 64 E C 2.177 178.758 176.600 -0.031 0.000 0.991 64 E CA 1.048 57.443 56.400 -0.009 0.000 0.799 64 E CB -0.263 29.443 29.700 0.010 0.000 0.748 64 E HN 0.524 nan 8.360 nan 0.000 0.449 65 A N 0.822 123.612 122.820 -0.049 0.000 1.902 65 A HA -0.261 4.060 4.320 0.000 0.000 0.217 65 A C 2.095 179.621 177.584 -0.096 0.000 1.181 65 A CA 1.743 53.743 52.037 -0.061 0.000 0.623 65 A CB -0.606 18.361 19.000 -0.055 0.000 0.818 65 A HN 0.348 nan 8.150 nan 0.000 0.443 66 Q N -0.373 119.323 119.800 -0.174 0.000 2.030 66 Q HA -0.145 4.195 4.340 0.000 0.000 0.204 66 Q C 2.523 178.475 176.000 -0.080 0.000 0.986 66 Q CA 1.904 57.603 55.803 -0.173 0.000 0.843 66 Q CB -0.274 28.322 28.738 -0.237 0.000 0.904 66 Q HN 0.646 nan 8.270 nan 0.000 0.420 67 S N 0.754 116.422 115.700 -0.054 0.000 2.370 67 S HA -0.155 4.316 4.470 0.000 0.000 0.226 67 S C 1.764 176.368 174.600 0.006 0.000 1.033 67 S CA 1.254 59.444 58.200 -0.015 0.000 1.011 67 S CB -0.115 63.080 63.200 -0.009 0.000 0.852 67 S HN 0.266 nan 8.310 nan 0.000 0.457 68 K N 0.652 121.050 120.400 -0.004 0.000 2.057 68 K HA -0.007 4.314 4.320 0.000 0.000 0.207 68 K C 1.984 178.594 176.600 0.018 0.000 1.049 68 K CA 1.193 57.484 56.287 0.006 0.000 0.931 68 K CB -0.318 32.178 32.500 -0.007 0.000 0.714 68 K HN 0.332 nan 8.250 nan 0.000 0.440 69 I N 0.718 121.289 120.570 0.001 0.000 2.163 69 I HA -0.279 3.891 4.170 0.000 0.000 0.240 69 I C 2.462 178.701 176.117 0.203 0.000 1.081 69 I CA 1.224 62.525 61.300 0.001 0.000 1.353 69 I CB -0.227 37.742 38.000 -0.051 0.000 1.054 69 I HN 0.122 nan 8.210 nan 0.000 0.407 70 R N 0.504 121.099 120.500 0.159 0.000 2.103 70 R HA -0.205 4.136 4.340 0.000 0.000 0.242 70 R C 1.809 178.241 176.300 0.219 0.000 1.142 70 R CA 1.447 57.663 56.100 0.193 0.000 0.960 70 R CB -0.287 30.047 30.300 0.056 0.000 0.858 70 R HN 0.533 nan 8.270 nan 0.000 0.439 71 Q N 0.039 119.933 119.800 0.157 0.000 2.280 71 Q HA 0.110 4.451 4.340 0.000 0.000 0.201 71 Q C 0.117 176.213 176.000 0.160 0.000 0.890 71 Q CA -0.307 55.572 55.803 0.126 0.000 0.947 71 Q CB 1.028 29.807 28.738 0.067 0.000 1.081 71 Q HN 0.039 nan 8.270 nan 0.000 0.502 72 S N 1.930 117.769 115.700 0.231 0.000 2.558 72 S HA 0.084 4.554 4.470 0.000 0.000 0.288 72 S C -2.137 172.613 174.600 0.250 0.000 1.318 72 S CA -1.166 57.145 58.200 0.186 0.000 1.056 72 S CB 0.462 63.705 63.200 0.072 0.000 0.853 72 S HN -0.016 nan 8.310 nan 0.000 0.505 73 P HA 0.141 nan 4.420 nan 0.000 0.271 73 P C -1.024 176.413 177.300 0.229 0.000 1.244 73 P CA -0.308 62.883 63.100 0.151 0.000 0.793 73 P CB 0.443 32.192 31.700 0.082 0.000 0.984 74 S N 0.867 116.696 115.700 0.216 0.000 2.462 74 S HA 0.520 4.991 4.470 0.000 0.000 0.294 74 S C -2.150 172.529 174.600 0.132 0.000 1.144 74 S CA -1.321 57.029 58.200 0.251 0.000 1.088 74 S CB -0.409 62.922 63.200 0.219 0.000 1.009 74 S HN 0.236 nan 8.310 nan 0.000 0.484 75 P HA 0.294 nan 4.420 nan 0.000 0.276 75 P C -0.897 176.399 177.300 -0.008 0.000 1.244 75 P CA -0.809 62.359 63.100 0.113 0.000 0.801 75 P CB 0.412 32.146 31.700 0.057 0.000 1.006 76 L N 1.821 122.910 121.223 -0.223 0.000 2.361 76 L HA 0.277 4.617 4.340 0.000 0.000 0.278 76 L C 0.395 177.095 176.870 -0.284 0.000 1.113 76 L CA 0.062 54.619 54.840 -0.472 0.000 0.849 76 L CB -0.146 41.174 42.059 -1.232 0.000 1.155 76 L HN 0.390 nan 8.230 nan 0.000 0.452 77 R N 5.904 126.289 120.500 -0.191 0.000 2.265 77 R HA 0.610 4.950 4.340 0.000 0.000 0.328 77 R C -1.641 174.576 176.300 -0.138 0.000 0.969 77 R CA -0.536 55.483 56.100 -0.136 0.000 0.832 77 R CB 0.556 30.806 30.300 -0.082 0.000 1.139 77 R HN 0.790 nan 8.270 nan 0.000 0.457 78 L N 4.189 125.326 121.223 -0.144 0.000 2.341 78 L HA 0.429 4.769 4.340 0.000 0.000 0.278 78 L C -0.438 176.372 176.870 -0.100 0.000 1.005 78 L CA -0.935 53.826 54.840 -0.131 0.000 0.818 78 L CB 2.183 44.132 42.059 -0.183 0.000 1.259 78 L HN 0.561 nan 8.230 nan 0.000 0.418 79 Q N 3.506 123.261 119.800 -0.075 0.000 2.290 79 Q HA 0.684 5.024 4.340 0.000 0.000 0.259 79 Q C -1.200 174.766 176.000 -0.057 0.000 0.941 79 Q CA -0.235 55.533 55.803 -0.058 0.000 0.912 79 Q CB 2.131 30.844 28.738 -0.042 0.000 1.244 79 Q HN 0.459 nan 8.270 nan 0.000 0.441 80 L N 1.041 122.230 121.223 -0.057 0.000 2.341 80 L HA 0.581 4.921 4.340 0.000 0.000 0.267 80 L C -0.767 176.081 176.870 -0.038 0.000 1.009 80 L CA -1.058 53.750 54.840 -0.054 0.000 0.819 80 L CB 1.823 43.839 42.059 -0.072 0.000 1.323 80 L HN 0.469 nan 8.230 nan 0.000 0.425 81 D N 1.259 121.641 120.400 -0.030 0.000 2.440 81 D HA 0.246 4.886 4.640 0.000 0.000 0.239 81 D C -0.742 175.544 176.300 -0.022 0.000 1.084 81 D CA -0.429 53.559 54.000 -0.022 0.000 0.843 81 D CB 1.172 41.964 40.800 -0.013 0.000 1.097 81 D HN 0.325 nan 8.370 nan 0.000 0.531 82 R N 3.950 124.436 120.500 -0.023 0.000 2.207 82 R HA 0.435 4.775 4.340 0.000 0.000 0.334 82 R C -0.667 175.624 176.300 -0.015 0.000 1.013 82 R CA -0.569 55.518 56.100 -0.022 0.000 0.858 82 R CB 0.571 30.855 30.300 -0.027 0.000 1.094 82 R HN 0.253 nan 8.270 nan 0.000 0.457 83 I N 3.913 124.476 120.570 -0.011 0.000 2.533 83 I HA 0.006 4.176 4.170 0.000 0.000 0.284 83 I C 1.590 177.702 176.117 -0.008 0.000 1.109 83 I CA 0.009 61.304 61.300 -0.007 0.000 1.412 83 I CB 0.750 38.748 38.000 -0.004 0.000 1.396 83 I HN 0.910 nan 8.210 nan 0.000 0.543 84 T N 0.545 115.095 114.554 -0.007 0.000 3.015 84 T HA 0.076 4.426 4.350 0.000 0.000 0.250 84 T C 1.091 175.788 174.700 -0.004 0.000 1.057 84 T CA 0.417 62.513 62.100 -0.007 0.000 1.066 84 T CB 0.059 68.923 68.868 -0.007 0.000 0.959 84 T HN 0.579 nan 8.240 nan 0.000 0.488 85 S N 1.037 116.735 115.700 -0.003 0.000 2.564 85 S HA 0.476 4.946 4.470 0.000 0.000 0.278 85 S C 0.267 174.866 174.600 -0.001 0.000 1.333 85 S CA -0.831 57.368 58.200 -0.002 0.000 1.048 85 S CB -0.168 63.032 63.200 -0.001 0.000 0.900 85 S HN 0.404 nan 8.310 nan 0.000 0.505 86 L N 0.000 121.222 121.223 -0.001 0.000 2.949 86 L HA 0.000 4.340 4.340 0.000 0.000 0.249 86 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 86 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 86 L HN 0.000 nan 8.230 nan 0.000 0.502