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 1zug_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQTLSERLKK RRIALKMTQT ELATKAGVKQ QSIQLIEAGV TKRPRFLFEI DATA SEQUENCE AMALNCDPVW LQYGTKRGKA A 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 0.000 1 M C 0.000 176.212 176.300 -0.147 0.000 0.000 1 M CA 0.000 55.230 55.300 -0.116 0.000 0.000 1 M CB 0.000 32.517 32.600 -0.138 0.000 0.000 2 Q N -3.374 116.300 119.800 -0.209 0.000 1.942 2 Q HA -0.425 nan 4.340 nan 0.000 0.173 2 Q C 0.280 176.153 176.000 -0.211 0.000 2.935 2 Q CA 2.296 57.983 55.803 -0.193 0.000 0.188 2 Q CB -1.757 26.934 28.738 -0.078 0.000 0.219 2 Q HN -0.087 8.029 8.270 -0.257 0.000 0.363 3 T N 0.049 114.519 114.554 -0.141 0.000 2.903 3 T HA -0.039 nan 4.350 nan 0.000 0.314 3 T C 1.408 176.000 174.700 -0.181 0.000 1.078 3 T CA 0.421 62.449 62.100 -0.121 0.000 1.114 3 T CB 0.469 69.301 68.868 -0.059 0.000 0.987 3 T HN -0.329 7.761 8.240 -0.119 0.079 0.548 4 L N 4.229 125.345 121.223 -0.179 0.000 2.054 4 L HA -0.468 nan 4.340 nan 0.000 0.220 4 L C 1.618 178.413 176.870 -0.125 0.000 1.081 4 L CA 4.413 59.145 54.840 -0.179 0.000 0.780 4 L CB -0.130 41.849 42.059 -0.134 0.000 0.893 4 L HN 0.674 8.818 8.230 -0.144 0.000 0.438 5 S N -3.218 112.427 115.700 -0.091 0.000 2.345 5 S HA -0.324 nan 4.470 nan 0.000 0.219 5 S C 1.986 176.542 174.600 -0.073 0.000 1.031 5 S CA 2.682 60.845 58.200 -0.061 0.000 0.984 5 S CB -0.313 62.862 63.200 -0.042 0.000 0.874 5 S HN -0.445 7.779 8.310 -0.088 0.033 0.451 6 E N 2.757 122.901 120.200 -0.093 0.000 2.031 6 E HA -0.252 nan 4.350 nan 0.000 0.193 6 E C 2.540 179.051 176.600 -0.147 0.000 0.994 6 E CA 2.863 59.203 56.400 -0.100 0.000 0.800 6 E CB -0.187 29.453 29.700 -0.100 0.000 0.752 6 E HN -0.620 7.681 8.360 -0.098 0.000 0.447 7 R N -1.332 119.018 120.500 -0.251 0.000 2.092 7 R HA -0.183 nan 4.340 nan 0.000 0.231 7 R C 2.468 178.575 176.300 -0.321 0.000 1.119 7 R CA 2.150 57.975 56.100 -0.458 0.000 0.970 7 R CB -0.368 29.501 30.300 -0.719 0.000 0.864 7 R HN 0.067 8.187 8.270 -0.249 0.000 0.440 8 L N -0.601 120.520 121.223 -0.169 0.000 1.994 8 L HA -0.333 nan 4.340 nan 0.000 0.208 8 L C 1.081 177.964 176.870 0.022 0.000 1.071 8 L CA 3.271 58.100 54.840 -0.018 0.000 0.745 8 L CB -0.318 41.729 42.059 -0.019 0.000 0.892 8 L HN -0.707 7.412 8.230 -0.186 0.000 0.431 9 K N -1.202 119.191 120.400 -0.011 0.000 2.034 9 K HA -0.561 nan 4.320 nan 0.000 0.214 9 K C 1.904 178.520 176.600 0.026 0.000 1.051 9 K CA 3.690 59.980 56.287 0.004 0.000 0.931 9 K CB -0.294 32.197 32.500 -0.014 0.000 0.715 9 K HN -0.009 8.217 8.250 -0.039 0.000 0.446 10 K N -2.063 118.350 120.400 0.021 0.000 2.034 10 K HA -0.430 nan 4.320 nan 0.000 0.214 10 K C 2.357 179.028 176.600 0.119 0.000 1.051 10 K CA 3.460 59.783 56.287 0.060 0.000 0.931 10 K CB -0.119 32.406 32.500 0.042 0.000 0.715 10 K HN -0.208 8.030 8.250 -0.020 0.000 0.446 11 R N -2.230 118.386 120.500 0.194 0.000 2.092 11 R HA -0.261 nan 4.340 nan 0.000 0.231 11 R C 2.231 178.589 176.300 0.096 0.000 1.119 11 R CA 2.571 58.788 56.100 0.195 0.000 0.970 11 R CB -0.411 30.083 30.300 0.324 0.000 0.864 11 R HN -0.656 7.743 8.270 0.216 0.000 0.440 12 R N -0.278 120.269 120.500 0.078 0.000 2.120 12 R HA -0.281 nan 4.340 nan 0.000 0.234 12 R C 2.373 178.692 176.300 0.033 0.000 1.123 12 R CA 3.539 59.666 56.100 0.044 0.000 0.975 12 R CB -0.348 29.974 30.300 0.037 0.000 0.866 12 R HN -0.426 7.898 8.270 0.089 0.000 0.446 13 I N -0.734 119.858 120.570 0.037 0.000 2.163 13 I HA -0.456 nan 4.170 nan 0.000 0.240 13 I C 2.108 178.242 176.117 0.028 0.000 1.081 13 I CA 3.683 65.000 61.300 0.028 0.000 1.353 13 I CB -0.239 37.778 38.000 0.028 0.000 1.054 13 I HN -0.037 8.111 8.210 0.046 0.090 0.407 14 A N 0.170 123.014 122.820 0.040 0.000 1.986 14 A HA -0.270 nan 4.320 nan 0.000 0.220 14 A C 1.773 179.367 177.584 0.016 0.000 1.171 14 A CA 2.972 55.028 52.037 0.032 0.000 0.640 14 A CB -0.557 18.472 19.000 0.049 0.000 0.811 14 A HN 0.084 8.268 8.150 0.056 0.000 0.451 15 L N -5.920 115.312 121.223 0.016 0.000 2.591 15 L HA -0.101 nan 4.340 nan 0.000 0.228 15 L C -0.472 176.400 176.870 0.003 0.000 1.133 15 L CA -0.208 54.634 54.840 0.004 0.000 0.880 15 L CB 0.155 42.215 42.059 0.001 0.000 1.033 15 L HN -0.210 8.036 8.230 0.026 0.000 0.450 16 K N -3.286 117.118 120.400 0.007 0.000 3.077 16 K HA -0.386 nan 4.320 nan 0.000 0.264 16 K C -1.202 175.400 176.600 0.003 0.000 1.008 16 K CA 0.916 57.206 56.287 0.005 0.000 0.740 16 K CB -2.786 29.715 32.500 0.002 0.000 1.273 16 K HN -0.048 8.032 8.250 0.011 0.177 0.477 17 M N -2.200 117.403 119.600 0.006 0.000 2.528 17 M HA 0.177 nan 4.480 nan 0.000 0.321 17 M C -1.410 174.892 176.300 0.005 0.000 1.153 17 M CA -0.538 54.764 55.300 0.004 0.000 0.951 17 M CB 3.750 36.353 32.600 0.004 0.000 1.705 17 M HN -0.163 8.133 8.290 0.010 0.000 0.451 18 T N 3.329 117.883 114.554 0.001 0.000 2.888 18 T HA 0.275 nan 4.350 nan 0.000 0.284 18 T C 0.601 175.299 174.700 -0.003 0.000 1.017 18 T CA -2.030 60.069 62.100 -0.000 0.000 1.022 18 T CB 1.396 70.263 68.868 -0.003 0.000 1.013 18 T HN 0.008 8.247 8.240 -0.002 0.000 0.465 19 Q N 5.381 125.179 119.800 -0.003 0.000 2.077 19 Q HA -0.376 nan 4.340 nan 0.000 0.206 19 Q C 1.665 177.654 176.000 -0.018 0.000 0.989 19 Q CA 4.419 60.218 55.803 -0.007 0.000 0.853 19 Q CB -0.143 28.592 28.738 -0.006 0.000 0.907 19 Q HN 0.542 8.811 8.270 -0.001 0.000 0.418 20 T N 0.742 115.284 114.554 -0.019 0.000 2.737 20 T HA -0.340 nan 4.350 nan 0.000 0.269 20 T C 1.931 176.616 174.700 -0.024 0.000 1.040 20 T CA 4.435 66.519 62.100 -0.025 0.000 1.142 20 T CB -0.588 68.267 68.868 -0.021 0.000 0.861 20 T HN -0.423 7.970 8.240 -0.015 -0.162 0.456 21 E N 2.085 122.274 120.200 -0.017 0.000 2.047 21 E HA -0.301 nan 4.350 nan 0.000 0.191 21 E C 1.663 178.254 176.600 -0.016 0.000 0.987 21 E CA 3.189 59.580 56.400 -0.015 0.000 0.799 21 E CB -0.178 29.517 29.700 -0.010 0.000 0.752 21 E HN -0.396 7.827 8.360 -0.014 0.129 0.449 22 L N -0.369 120.845 121.223 -0.014 0.000 2.017 22 L HA -0.345 nan 4.340 nan 0.000 0.208 22 L C 1.577 178.432 176.870 -0.026 0.000 1.073 22 L CA 3.300 58.132 54.840 -0.012 0.000 0.745 22 L CB -0.617 41.441 42.059 -0.001 0.000 0.894 22 L HN -0.507 7.637 8.230 -0.012 0.078 0.432 23 A N -2.023 120.771 122.820 -0.044 0.000 1.883 23 A HA -0.403 nan 4.320 nan 0.000 0.217 23 A C 2.148 179.691 177.584 -0.068 0.000 1.186 23 A CA 3.594 55.583 52.037 -0.080 0.000 0.624 23 A CB -1.025 17.922 19.000 -0.088 0.000 0.822 23 A HN 0.705 8.721 8.150 -0.038 0.111 0.444 24 T N 1.590 116.116 114.554 -0.046 0.000 2.674 24 T HA -0.349 nan 4.350 nan 0.000 0.265 24 T C 2.945 177.630 174.700 -0.025 0.000 1.039 24 T CA 4.578 66.657 62.100 -0.034 0.000 1.150 24 T CB -0.484 68.369 68.868 -0.026 0.000 0.864 24 T HN 0.054 8.270 8.240 -0.040 0.000 0.427 25 K N 2.194 122.582 120.400 -0.020 0.000 2.063 25 K HA -0.273 nan 4.320 nan 0.000 0.208 25 K C 1.988 178.584 176.600 -0.006 0.000 1.048 25 K CA 2.525 58.804 56.287 -0.012 0.000 0.928 25 K CB -0.038 32.455 32.500 -0.012 0.000 0.713 25 K HN -0.180 8.058 8.250 -0.021 0.000 0.442 26 A N -4.600 118.214 122.820 -0.010 0.000 2.168 26 A HA -0.018 nan 4.320 nan 0.000 0.215 26 A C 0.337 177.922 177.584 0.002 0.000 1.152 26 A CA 0.065 52.105 52.037 0.005 0.000 0.716 26 A CB -0.131 18.871 19.000 0.004 0.000 0.794 26 A HN 0.005 8.036 8.150 -0.018 0.108 0.465 27 G N -1.167 107.621 108.800 -0.020 0.000 2.225 27 G HA2 -0.233 nan 3.960 nan 0.000 0.264 27 G HA3 -0.233 nan 3.960 nan 0.000 0.264 27 G C -0.446 174.414 174.900 -0.067 0.000 1.060 27 G CA 0.295 45.380 45.100 -0.024 0.000 0.833 27 G HN -0.548 7.537 8.290 -0.023 0.192 0.498 28 V N -7.541 112.298 119.914 -0.125 0.000 3.181 28 V HA 0.495 nan 4.120 nan 0.000 0.307 28 V C -1.693 174.283 176.094 -0.196 0.000 1.310 28 V CA -2.465 59.698 62.300 -0.229 0.000 1.067 28 V CB 2.492 34.016 31.823 -0.499 0.000 1.081 28 V HN -0.207 7.801 8.190 -0.110 0.116 0.453 29 K N 0.512 120.778 120.400 -0.223 0.000 2.087 29 K HA 0.338 nan 4.320 nan 0.000 0.255 29 K C 0.989 177.500 176.600 -0.148 0.000 0.988 29 K CA -2.195 54.004 56.287 -0.147 0.000 0.915 29 K CB 1.347 33.781 32.500 -0.110 0.000 1.043 29 K HN 0.113 8.195 8.250 -0.280 0.000 0.457 30 Q N 2.922 122.669 119.800 -0.088 0.000 2.061 30 Q HA -0.435 nan 4.340 nan 0.000 0.204 30 Q C 1.783 177.753 176.000 -0.051 0.000 0.984 30 Q CA 4.175 59.941 55.803 -0.063 0.000 0.846 30 Q CB -0.031 28.685 28.738 -0.038 0.000 0.902 30 Q HN 0.598 8.825 8.270 -0.070 0.000 0.421 31 Q N -1.501 118.273 119.800 -0.043 0.000 2.152 31 Q HA -0.296 nan 4.340 nan 0.000 0.206 31 Q C 2.685 178.683 176.000 -0.004 0.000 0.985 31 Q CA 3.402 59.194 55.803 -0.018 0.000 0.863 31 Q CB -1.292 27.438 28.738 -0.014 0.000 0.904 31 Q HN 0.559 8.803 8.270 -0.044 0.000 0.422 32 S N -0.539 115.127 115.700 -0.056 0.000 2.359 32 S HA -0.267 nan 4.470 nan 0.000 0.224 32 S C 1.844 176.505 174.600 0.102 0.000 1.035 32 S CA 3.425 61.599 58.200 -0.043 0.000 1.018 32 S CB -0.486 62.425 63.200 -0.481 0.000 0.876 32 S HN -0.449 7.795 8.310 -0.109 0.000 0.448 33 I N 0.563 121.136 120.570 0.004 0.000 2.406 33 I HA -0.225 nan 4.170 nan 0.000 0.249 33 I C 1.694 177.855 176.117 0.074 0.000 1.122 33 I CA 0.627 61.980 61.300 0.088 0.000 1.431 33 I CB -1.034 36.978 38.000 0.021 0.000 1.087 33 I HN -0.540 7.532 8.210 -0.084 0.087 0.424 34 Q N 0.206 120.029 119.800 0.038 0.000 2.152 34 Q HA -0.376 nan 4.340 nan 0.000 0.206 34 Q C 2.819 178.845 176.000 0.043 0.000 0.985 34 Q CA 3.495 59.317 55.803 0.031 0.000 0.863 34 Q CB -0.339 28.409 28.738 0.017 0.000 0.904 34 Q HN 0.056 8.335 8.270 0.015 0.000 0.422 35 L N -2.500 118.762 121.223 0.066 0.000 2.127 35 L HA -0.327 nan 4.340 nan 0.000 0.211 35 L C 2.217 179.121 176.870 0.058 0.000 1.089 35 L CA 2.883 57.765 54.840 0.069 0.000 0.757 35 L CB -0.503 41.619 42.059 0.104 0.000 0.899 35 L HN -0.289 7.986 8.230 0.074 0.000 0.434 36 I N -1.242 119.372 120.570 0.073 0.000 2.162 36 I HA -0.479 nan 4.170 nan 0.000 0.238 36 I C 2.304 178.428 176.117 0.012 0.000 1.076 36 I CA 3.666 64.989 61.300 0.037 0.000 1.353 36 I CB -0.480 37.552 38.000 0.054 0.000 1.063 36 I HN -0.703 7.481 8.210 0.114 0.095 0.408 37 E N 0.985 121.196 120.200 0.019 0.000 2.160 37 E HA -0.368 nan 4.350 nan 0.000 0.195 37 E C 1.290 177.890 176.600 -0.000 0.000 0.991 37 E CA 2.732 59.134 56.400 0.004 0.000 0.810 37 E CB -0.216 29.489 29.700 0.009 0.000 0.742 37 E HN -0.362 8.020 8.360 0.036 0.000 0.466 38 A N -5.006 117.819 122.820 0.008 0.000 2.209 38 A HA -0.071 nan 4.320 nan 0.000 0.212 38 A C 0.476 178.061 177.584 0.002 0.000 1.158 38 A CA 0.511 52.551 52.037 0.006 0.000 0.742 38 A CB 0.582 19.589 19.000 0.012 0.000 0.790 38 A HN 0.158 8.206 8.150 0.016 0.111 0.472 39 G N -3.496 105.303 108.800 -0.001 0.000 2.160 39 G HA2 -0.329 nan 3.960 nan 0.000 0.244 39 G HA3 -0.329 nan 3.960 nan 0.000 0.244 39 G C -0.462 174.439 174.900 0.001 0.000 1.022 39 G CA 0.380 45.477 45.100 -0.005 0.000 0.741 39 G HN -0.331 7.765 8.290 -0.002 0.194 0.508 40 V N -1.861 118.057 119.914 0.007 0.000 2.690 40 V HA 0.104 nan 4.120 nan 0.000 0.240 40 V C 1.326 177.424 176.094 0.007 0.000 1.078 40 V CA 2.283 64.589 62.300 0.010 0.000 1.102 40 V CB 0.730 32.563 31.823 0.017 0.000 0.800 40 V HN -0.285 7.912 8.190 0.011 0.000 0.479 41 T N 3.341 117.900 114.554 0.007 0.000 3.471 41 T HA 0.219 nan 4.350 nan 0.000 0.355 41 T C -0.360 174.322 174.700 -0.030 0.000 1.775 41 T CA -0.111 61.985 62.100 -0.007 0.000 1.305 41 T CB -1.720 67.153 68.868 0.008 0.000 1.171 41 T HN -0.212 7.929 8.240 0.015 0.108 0.776 42 K N 2.838 123.227 120.400 -0.018 0.000 2.442 42 K HA -0.277 nan 4.320 nan 0.000 0.198 42 K C -1.218 175.374 176.600 -0.013 0.000 1.044 42 K CA 2.118 58.398 56.287 -0.011 0.000 0.948 42 K CB 0.369 32.881 32.500 0.020 0.000 0.762 42 K HN -0.504 7.678 8.250 -0.007 0.064 0.472 43 R N -3.252 117.225 120.500 -0.039 0.000 2.575 43 R HA 0.334 nan 4.340 nan 0.000 0.292 43 R C -2.690 173.519 176.300 -0.152 0.000 1.246 43 R CA -2.915 53.148 56.100 -0.061 0.000 0.973 43 R CB 1.191 31.480 30.300 -0.019 0.000 1.187 43 R HN -0.434 7.775 8.270 -0.045 0.034 0.478 44 P HA 0.256 nan 4.420 nan 0.000 0.284 44 P C -0.220 176.802 177.300 -0.462 0.000 1.253 44 P CA -0.744 62.033 63.100 -0.538 0.000 0.800 44 P CB 0.936 32.244 31.700 -0.654 0.000 0.961 45 R N 3.315 123.483 120.500 -0.554 0.000 2.070 45 R HA -0.237 nan 4.340 nan 0.000 0.233 45 R C 2.345 178.541 176.300 -0.172 0.000 1.137 45 R CA 2.284 58.220 56.100 -0.273 0.000 0.945 45 R CB -0.447 29.773 30.300 -0.133 0.000 0.845 45 R HN 0.524 8.451 8.270 -0.572 0.000 0.430 46 F N -3.518 116.464 119.950 0.053 0.000 2.707 46 F HA 0.054 nan 4.527 nan 0.000 0.299 46 F C -0.336 175.513 175.800 0.082 0.000 1.259 46 F CA -2.029 56.012 58.000 0.068 0.000 1.437 46 F CB -2.543 36.486 39.000 0.047 0.000 1.071 46 F HN -0.080 7.685 8.300 -0.893 0.000 0.518 47 L N 1.992 123.254 121.223 0.066 0.000 2.017 47 L HA -0.372 nan 4.340 nan 0.000 0.208 47 L C 0.667 177.637 176.870 0.167 0.000 1.073 47 L CA 3.185 58.077 54.840 0.088 0.000 0.745 47 L CB -0.147 41.922 42.059 0.016 0.000 0.894 47 L HN -0.197 7.898 8.230 -0.028 0.119 0.432 48 F N -1.398 118.584 119.950 0.054 0.000 2.126 48 F HA -0.500 nan 4.527 nan 0.000 0.299 48 F C 1.102 176.942 175.800 0.067 0.000 1.096 48 F CA 4.304 62.336 58.000 0.054 0.000 1.255 48 F CB -0.213 38.813 39.000 0.044 0.000 0.997 48 F HN -0.142 8.368 8.300 0.351 0.000 0.479 49 E N -0.760 119.587 120.200 0.245 0.000 2.058 49 E HA -0.416 nan 4.350 nan 0.000 0.194 49 E C 2.378 179.019 176.600 0.067 0.000 0.997 49 E CA 3.684 60.178 56.400 0.158 0.000 0.801 49 E CB -0.714 29.112 29.700 0.209 0.000 0.746 49 E HN -0.040 8.523 8.360 0.340 0.000 0.450 50 I N -0.481 120.155 120.570 0.109 0.000 2.179 50 I HA -0.549 nan 4.170 nan 0.000 0.242 50 I C 1.719 177.840 176.117 0.007 0.000 1.088 50 I CA 3.949 65.295 61.300 0.076 0.000 1.357 50 I CB -0.433 37.651 38.000 0.140 0.000 1.051 50 I HN -0.342 7.983 8.210 0.191 0.000 0.409 51 A N 0.441 123.238 122.820 -0.039 0.000 1.859 51 A HA -0.391 nan 4.320 nan 0.000 0.217 51 A C 2.429 179.922 177.584 -0.152 0.000 1.198 51 A CA 3.385 55.361 52.037 -0.103 0.000 0.629 51 A CB -0.767 18.114 19.000 -0.198 0.000 0.830 51 A HN 0.060 8.198 8.150 -0.021 0.000 0.446 52 M N -2.398 117.064 119.600 -0.231 0.000 2.200 52 M HA -0.208 nan 4.480 nan 0.000 0.265 52 M C 3.082 179.323 176.300 -0.098 0.000 1.066 52 M CA 1.763 56.948 55.300 -0.192 0.000 1.127 52 M CB -0.958 31.495 32.600 -0.246 0.000 1.379 52 M HN -0.383 7.720 8.290 -0.310 0.000 0.420 53 A N 0.812 123.593 122.820 -0.065 0.000 1.908 53 A HA -0.218 nan 4.320 nan 0.000 0.218 53 A C 1.057 178.624 177.584 -0.028 0.000 1.181 53 A CA 2.910 54.928 52.037 -0.032 0.000 0.627 53 A CB -0.278 18.715 19.000 -0.012 0.000 0.818 53 A HN -0.083 8.027 8.150 -0.066 0.000 0.445 54 L N -5.281 115.926 121.223 -0.027 0.000 2.628 54 L HA 0.074 nan 4.340 nan 0.000 0.229 54 L C -1.701 175.144 176.870 -0.041 0.000 1.137 54 L CA -1.079 53.753 54.840 -0.014 0.000 0.909 54 L CB -0.252 41.820 42.059 0.022 0.000 1.137 54 L HN -0.041 8.060 8.230 -0.026 0.114 0.470 55 N N -3.419 115.239 118.700 -0.070 0.000 2.721 55 N HA -0.405 nan 4.740 nan 0.000 0.249 55 N C -0.838 174.585 175.510 -0.144 0.000 1.072 55 N CA 1.638 54.629 53.050 -0.099 0.000 0.710 55 N CB -1.668 36.770 38.487 -0.082 0.000 0.993 55 N HN -0.548 7.599 8.380 -0.073 0.190 0.547 56 C N -4.609 114.606 119.300 -0.142 0.000 3.301 56 C HA 0.366 nan 4.460 nan 0.000 0.367 56 C C -2.553 172.359 174.990 -0.131 0.000 1.980 56 C CA -2.178 56.720 59.018 -0.200 0.000 1.349 56 C CB 2.111 29.742 27.740 -0.181 0.000 2.412 56 C HN 0.127 8.172 8.230 -0.113 0.117 0.451 57 D N 0.166 120.527 120.400 -0.066 0.000 2.192 57 D HA 0.364 nan 4.640 nan 0.000 0.246 57 D C -0.646 175.728 176.300 0.122 0.000 1.042 57 D CA -3.235 50.772 54.000 0.012 0.000 0.847 57 D CB 2.625 43.436 40.800 0.017 0.000 1.186 57 D HN -0.178 8.155 8.370 -0.063 0.000 0.461 58 P HA -0.259 nan 4.420 nan 0.000 0.214 58 P C 1.040 178.381 177.300 0.069 0.000 1.169 58 P CA 2.260 65.406 63.100 0.077 0.000 0.908 58 P CB 0.286 32.062 31.700 0.127 0.000 0.791 59 V N -3.707 116.278 119.914 0.119 0.000 2.568 59 V HA -0.291 nan 4.120 nan 0.000 0.253 59 V C 2.140 178.303 176.094 0.115 0.000 1.072 59 V CA 3.681 66.063 62.300 0.137 0.000 1.084 59 V CB -0.991 30.957 31.823 0.209 0.000 0.676 59 V HN -0.378 7.976 8.190 0.141 -0.080 0.469 60 W N 1.180 122.460 121.300 -0.033 0.000 2.444 60 W HA -0.238 nan 4.660 nan 0.000 0.308 60 W C 1.221 177.690 176.519 -0.084 0.000 1.183 60 W CA 4.072 61.395 57.345 -0.037 0.000 1.340 60 W CB 0.507 29.954 29.460 -0.022 0.000 1.138 60 W HN -0.743 7.627 8.180 0.323 0.004 0.510 61 L N -2.442 118.840 121.223 0.099 0.000 2.187 61 L HA -0.402 nan 4.340 nan 0.000 0.213 61 L C 1.952 178.659 176.870 -0.272 0.000 1.100 61 L CA 3.181 57.955 54.840 -0.109 0.000 0.765 61 L CB -0.785 41.332 42.059 0.096 0.000 0.904 61 L HN -0.074 8.365 8.230 0.348 0.000 0.437 62 Q N -1.433 118.156 119.800 -0.352 0.000 1.969 62 Q HA -0.310 nan 4.340 nan 0.000 0.198 62 Q C 2.324 177.793 176.000 -0.884 0.000 0.978 62 Q CA 3.202 58.576 55.803 -0.716 0.000 0.830 62 Q CB 0.838 28.968 28.738 -1.013 0.000 0.896 62 Q HN -0.018 8.110 8.270 -0.239 -0.001 0.431 63 Y N -6.595 113.649 120.300 -0.093 0.000 2.527 63 Y HA -0.007 nan 4.550 nan 0.000 0.247 63 Y C 0.381 176.199 175.900 -0.137 0.000 1.138 63 Y CA -0.923 57.123 58.100 -0.091 0.000 1.228 63 Y CB 1.354 39.793 38.460 -0.036 0.000 1.252 63 Y HN -0.091 7.777 8.280 -0.486 0.120 0.531 64 G N -0.887 107.779 108.800 -0.223 0.000 2.157 64 G HA2 -0.403 nan 3.960 nan 0.000 0.239 64 G HA3 -0.403 nan 3.960 nan 0.000 0.239 64 G C -1.504 173.376 174.900 -0.035 0.000 0.982 64 G CA 0.268 45.176 45.100 -0.321 0.000 0.650 64 G HN 0.015 7.986 8.290 -0.389 0.085 0.527 65 T N 0.023 114.663 114.554 0.144 0.000 2.861 65 T HA 0.159 nan 4.350 nan 0.000 0.287 65 T C -1.948 172.952 174.700 0.333 0.000 1.003 65 T CA -1.559 60.703 62.100 0.270 0.000 0.977 65 T CB 1.758 70.730 68.868 0.173 0.000 0.996 65 T HN -0.810 7.500 8.240 0.117 0.000 0.448 66 K N 3.847 124.417 120.400 0.283 0.000 2.159 66 K HA 0.065 nan 4.320 nan 0.000 0.266 66 K C -0.158 176.502 176.600 0.101 0.000 0.975 66 K CA -1.288 55.097 56.287 0.164 0.000 0.865 66 K CB 1.358 33.876 32.500 0.030 0.000 1.087 66 K HN 0.237 8.625 8.250 0.230 0.000 0.446 67 R N 4.754 125.304 120.500 0.083 0.000 2.483 67 R HA -0.207 nan 4.340 nan 0.000 0.329 67 R C 1.197 177.523 176.300 0.043 0.000 0.961 67 R CA 0.397 56.538 56.100 0.069 0.000 1.041 67 R CB -0.239 30.103 30.300 0.070 0.000 0.930 67 R HN 0.197 8.978 8.270 0.082 -0.461 0.413 68 G N 5.882 114.709 108.800 0.044 0.000 2.764 68 G HA2 -0.144 nan 3.960 nan 0.000 0.278 68 G HA3 -0.144 nan 3.960 nan 0.000 0.278 68 G C -0.304 174.611 174.900 0.026 0.000 0.686 68 G CA -0.071 45.048 45.100 0.031 0.000 2.105 68 G HN 0.651 8.974 8.290 0.054 0.000 0.562 69 K N 4.322 124.734 120.400 0.020 0.000 2.097 69 K HA -0.276 nan 4.320 nan 0.000 0.206 69 K C 0.493 177.100 176.600 0.013 0.000 1.049 69 K CA 1.251 57.548 56.287 0.017 0.000 0.933 69 K CB 0.136 32.642 32.500 0.011 0.000 0.717 69 K HN 0.007 8.208 8.250 0.017 0.060 0.442 70 A N 0.116 122.942 122.820 0.009 0.000 2.376 70 A HA 0.062 nan 4.320 nan 0.000 0.298 70 A C -0.089 177.502 177.584 0.010 0.000 1.271 70 A CA -0.349 51.692 52.037 0.008 0.000 0.926 70 A CB -0.547 18.455 19.000 0.004 0.000 1.141 70 A HN -0.099 8.041 8.150 0.008 0.015 0.539 71 A N 0.000 122.826 122.820 0.010 0.000 0.000 71 A HA 0.000 nan 4.320 nan 0.000 0.000 71 A CA 0.000 52.043 52.037 0.010 0.000 0.000 71 A CB 0.000 19.006 19.000 0.010 0.000 0.000 71 A HN 0.000 8.156 8.150 0.010 0.000 0.000