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 3gf1_1_A DATA FIRST_RESID 1 DATA SEQUENCE GPETLcGAEL VDALQFVcGD RGFYFNKPTG YGSSSRRAPQ TGIVDEccFR DATA SEQUENCE ScDLRRLEMY cAPLKPAKSA 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 G HA2 0.000 nan 3.960 nan 0.000 0.000 1 G HA3 0.000 3.980 3.960 0.033 0.000 0.000 1 G C 0.000 174.952 174.900 0.087 0.000 0.000 1 G CA 0.000 45.142 45.100 0.070 0.000 0.000 2 P HA 0.171 nan 4.420 nan 0.000 0.247 2 P C -1.865 175.487 177.300 0.086 0.000 1.756 2 P CA -0.157 63.030 63.100 0.145 0.000 1.117 2 P CB -0.894 30.892 31.700 0.143 0.000 1.869 3 E N 2.016 122.236 120.200 0.035 0.000 2.428 3 E HA 0.147 nan 4.350 nan 0.000 0.307 3 E C -1.960 174.580 176.600 -0.100 0.000 0.902 3 E CA -1.196 55.178 56.400 -0.043 0.000 0.799 3 E CB 1.028 30.722 29.700 -0.009 0.000 1.351 3 E HN 0.161 8.554 8.360 0.054 0.000 0.392 4 T N -0.331 114.081 114.554 -0.236 0.000 2.933 4 T HA -0.001 nan 4.350 nan 0.000 0.263 4 T C 0.156 174.768 174.700 -0.147 0.000 0.925 4 T CA -0.220 61.696 62.100 -0.308 0.000 1.156 4 T CB -1.293 67.283 68.868 -0.485 0.000 0.916 4 T HN 0.289 8.365 8.240 -0.274 0.000 0.601 5 L N 6.443 127.618 121.223 -0.081 0.000 2.356 5 L HA 0.097 nan 4.340 nan 0.000 0.282 5 L C -0.633 176.221 176.870 -0.027 0.000 1.132 5 L CA -0.525 54.292 54.840 -0.039 0.000 0.923 5 L CB -0.786 41.262 42.059 -0.019 0.000 1.278 5 L HN -0.277 7.915 8.230 -0.063 0.000 0.436 6 c N 3.127 121.707 118.600 -0.033 0.000 2.435 6 c HA 0.302 nan 4.570 nan 0.000 0.333 6 c C 0.497 174.588 174.090 0.002 0.000 1.202 6 c CA -1.005 55.312 56.329 -0.019 0.000 1.830 6 c CB 2.156 44.640 42.510 -0.043 0.000 2.326 6 c HN -0.201 8.170 8.230 -0.042 -0.166 0.507 7 G N 2.372 111.182 108.800 0.017 0.000 2.665 7 G HA2 -0.510 nan 3.960 nan 0.000 0.326 7 G HA3 -0.510 nan 3.960 nan 0.000 0.326 7 G C 0.335 175.258 174.900 0.038 0.000 1.231 7 G CA 1.923 47.038 45.100 0.026 0.000 0.992 7 G HN 0.249 8.551 8.290 0.020 0.000 0.549 8 A N 2.986 125.825 122.820 0.032 0.000 1.915 8 A HA -0.334 nan 4.320 nan 0.000 0.220 8 A C 2.297 179.901 177.584 0.033 0.000 1.198 8 A CA 3.089 55.147 52.037 0.036 0.000 0.647 8 A CB -0.435 18.582 19.000 0.029 0.000 0.825 8 A HN 0.286 8.451 8.150 0.025 0.000 0.456 9 E N -2.402 117.810 120.200 0.021 0.000 2.110 9 E HA -0.343 nan 4.350 nan 0.000 0.193 9 E C 2.292 178.884 176.600 -0.014 0.000 0.988 9 E CA 3.459 59.865 56.400 0.011 0.000 0.804 9 E CB -0.544 29.158 29.700 0.004 0.000 0.745 9 E HN -0.302 8.067 8.360 0.015 0.000 0.458 10 L N -3.045 118.181 121.223 0.005 0.000 2.109 10 L HA -0.086 nan 4.340 nan 0.000 0.207 10 L C 1.545 178.430 176.870 0.025 0.000 1.086 10 L CA 3.324 58.171 54.840 0.011 0.000 0.760 10 L CB -0.912 41.183 42.059 0.061 0.000 0.910 10 L HN -0.548 7.671 8.230 0.021 0.023 0.437 11 V N 1.803 121.760 119.914 0.072 0.000 2.261 11 V HA -0.546 nan 4.120 nan 0.000 0.246 11 V C 2.175 178.273 176.094 0.007 0.000 1.047 11 V CA 4.897 67.260 62.300 0.106 0.000 1.015 11 V CB -1.575 30.323 31.823 0.125 0.000 0.642 11 V HN 0.018 8.253 8.190 0.075 0.000 0.446 12 D N -0.660 119.733 120.400 -0.013 0.000 2.106 12 D HA -0.421 nan 4.640 nan 0.000 0.191 12 D C 2.080 178.206 176.300 -0.289 0.000 0.997 12 D CA 3.759 57.744 54.000 -0.024 0.000 0.834 12 D CB -0.783 40.049 40.800 0.054 0.000 0.956 12 D HN 0.267 8.647 8.370 0.017 0.000 0.448 13 A N -0.236 122.271 122.820 -0.523 0.000 1.841 13 A HA -0.298 nan 4.320 nan 0.000 0.216 13 A C 2.191 179.175 177.584 -0.999 0.000 1.199 13 A CA 3.102 54.431 52.037 -1.180 0.000 0.621 13 A CB -0.614 18.036 19.000 -0.583 0.000 0.835 13 A HN 0.072 8.053 8.150 -0.282 0.000 0.445 14 L N -2.084 118.844 121.223 -0.493 0.000 2.051 14 L HA -0.536 nan 4.340 nan 0.000 0.214 14 L C 2.828 179.356 176.870 -0.570 0.000 1.076 14 L CA 3.108 57.661 54.840 -0.478 0.000 0.758 14 L CB -0.400 41.526 42.059 -0.221 0.000 0.890 14 L HN -0.043 7.995 8.230 -0.319 0.000 0.433 15 Q N -0.564 119.044 119.800 -0.320 0.000 2.050 15 Q HA -0.309 nan 4.340 nan 0.000 0.202 15 Q C 2.596 178.554 176.000 -0.070 0.000 0.980 15 Q CA 3.259 58.963 55.803 -0.164 0.000 0.840 15 Q CB -0.318 28.415 28.738 -0.009 0.000 0.898 15 Q HN 0.533 8.569 8.270 -0.205 0.111 0.424 16 F N -2.404 117.470 119.950 -0.126 0.000 2.259 16 F HA 0.088 nan 4.527 nan 0.000 0.298 16 F C 1.172 176.883 175.800 -0.147 0.000 1.088 16 F CA 1.679 59.612 58.000 -0.112 0.000 1.358 16 F CB -0.838 38.117 39.000 -0.074 0.000 1.040 16 F HN -0.258 8.012 8.300 -0.050 0.000 0.505 17 V N -0.993 118.948 119.914 0.045 0.000 2.244 17 V HA -0.293 nan 4.120 nan 0.000 0.244 17 V C 1.179 177.157 176.094 -0.193 0.000 1.042 17 V CA 3.796 66.053 62.300 -0.071 0.000 1.006 17 V CB -0.051 31.631 31.823 -0.235 0.000 0.641 17 V HN 0.030 8.050 8.190 -0.285 0.000 0.446 18 c N -5.153 113.223 118.600 -0.373 0.000 2.605 18 c HA 0.435 nan 4.570 nan 0.000 0.364 18 c C 1.935 175.800 174.090 -0.374 0.000 1.656 18 c CA 0.378 56.459 56.329 -0.414 0.000 2.400 18 c CB -0.103 42.057 42.510 -0.583 0.000 2.132 18 c HN 0.296 8.217 8.230 -0.515 0.000 0.668 19 G N 3.190 111.648 108.800 -0.570 0.000 2.878 19 G HA2 -0.586 nan 3.960 nan 0.000 0.267 19 G HA3 -0.586 nan 3.960 nan 0.000 0.267 19 G C 1.219 176.083 174.900 -0.060 0.000 1.104 19 G CA 2.926 47.858 45.100 -0.280 0.000 0.746 19 G HN 0.421 8.109 8.290 -0.831 0.103 0.696 20 D N 0.890 121.261 120.400 -0.048 0.000 2.221 20 D HA -0.189 nan 4.640 nan 0.000 0.204 20 D C 1.722 178.008 176.300 -0.023 0.000 0.982 20 D CA 2.782 56.775 54.000 -0.011 0.000 0.857 20 D CB -0.095 40.703 40.800 -0.003 0.000 0.934 20 D HN -0.582 7.747 8.370 -0.069 0.000 0.475 21 R N -1.589 118.877 120.500 -0.058 0.000 2.206 21 R HA 0.237 nan 4.340 nan 0.000 0.198 21 R C -0.206 176.056 176.300 -0.064 0.000 0.986 21 R CA -0.081 55.983 56.100 -0.060 0.000 1.029 21 R CB 2.002 32.255 30.300 -0.078 0.000 0.966 21 R HN 0.152 8.233 8.270 -0.091 0.134 0.487 22 G N -2.537 106.210 108.800 -0.088 0.000 2.325 22 G HA2 -0.061 nan 3.960 nan 0.000 0.297 22 G HA3 -0.061 nan 3.960 nan 0.000 0.297 22 G C -2.554 172.264 174.900 -0.137 0.000 1.448 22 G CA 0.315 45.353 45.100 -0.103 0.000 0.838 22 G HN -0.551 7.557 8.290 -0.089 0.129 0.579 23 F N -1.417 118.347 119.950 -0.310 0.000 2.740 23 F HA 0.314 nan 4.527 nan 0.000 0.312 23 F C -2.144 173.517 175.800 -0.232 0.000 1.121 23 F CA -0.414 57.384 58.000 -0.336 0.000 0.977 23 F CB 3.263 42.130 39.000 -0.222 0.000 1.265 23 F HN -0.248 7.974 8.300 -0.129 0.000 0.443 24 Y N 0.352 120.953 120.300 0.501 0.000 2.264 24 Y HA 0.123 nan 4.550 nan 0.000 0.321 24 Y C -2.303 173.950 175.900 0.588 0.000 1.199 24 Y CA -1.394 56.906 58.100 0.334 0.000 1.175 24 Y CB 0.556 39.069 38.460 0.089 0.000 1.213 24 Y HN 0.751 9.372 8.280 0.568 0.000 0.414 25 F N 3.559 123.762 119.950 0.422 0.000 2.553 25 F HA -0.092 nan 4.527 nan 0.000 0.356 25 F C -0.077 175.931 175.800 0.345 0.000 1.142 25 F CA 1.574 59.781 58.000 0.345 0.000 1.322 25 F CB 0.504 39.532 39.000 0.048 0.000 1.126 25 F HN 0.129 8.762 8.300 0.555 0.000 0.599 26 N N 3.984 122.963 118.700 0.466 0.000 2.898 26 N HA 0.189 nan 4.740 nan 0.000 0.245 26 N C 0.065 175.623 175.510 0.079 0.000 1.185 26 N CA -1.258 51.862 53.050 0.116 0.000 0.879 26 N CB 0.272 38.660 38.487 -0.165 0.000 1.157 26 N HN 0.149 8.846 8.380 0.528 0.000 0.503 27 K N 3.745 124.180 120.400 0.059 0.000 1.970 27 K HA -0.183 nan 4.320 nan 0.000 0.225 27 K C -1.728 174.850 176.600 -0.036 0.000 1.045 27 K CA 4.154 60.429 56.287 -0.020 0.000 1.002 27 K CB -2.059 30.372 32.500 -0.115 0.000 0.743 27 K HN -0.190 8.092 8.250 0.054 0.000 0.445 28 P HA 0.435 nan 4.420 nan 0.000 0.235 28 P C -2.064 175.187 177.300 -0.082 0.000 1.870 28 P CA -1.543 61.513 63.100 -0.074 0.000 1.086 28 P CB -1.044 30.620 31.700 -0.060 0.000 1.797 29 T N -3.570 110.933 114.554 -0.085 0.000 2.938 29 T HA 0.623 nan 4.350 nan 0.000 0.285 29 T C -0.935 173.687 174.700 -0.131 0.000 1.028 29 T CA -2.925 59.130 62.100 -0.075 0.000 1.005 29 T CB 3.337 72.190 68.868 -0.025 0.000 1.157 29 T HN -0.493 7.615 8.240 -0.087 0.079 0.550 30 G N -1.015 107.730 108.800 -0.091 0.000 2.495 30 G HA2 0.676 nan 3.960 nan 0.000 0.318 30 G HA3 0.676 nan 3.960 nan 0.000 0.318 30 G C -1.744 173.158 174.900 0.005 0.000 1.257 30 G CA -1.188 43.849 45.100 -0.106 0.000 0.962 30 G HN 0.199 8.357 8.290 -0.046 0.104 0.483 31 Y N 3.497 123.833 120.300 0.060 0.000 2.578 31 Y HA -0.227 nan 4.550 nan 0.000 0.339 31 Y C 1.609 177.509 175.900 -0.001 0.000 1.231 31 Y CA 0.765 58.884 58.100 0.031 0.000 1.461 31 Y CB -0.200 38.278 38.460 0.030 0.000 1.323 31 Y HN 0.450 9.082 8.280 -0.057 -0.387 0.590 32 G N 4.240 113.136 108.800 0.160 0.000 5.229 32 G HA2 -0.479 nan 3.960 nan 0.000 0.250 32 G HA3 -0.479 nan 3.960 nan 0.000 0.250 32 G C -0.086 174.844 174.900 0.050 0.000 1.380 32 G CA 1.031 46.166 45.100 0.059 0.000 0.933 32 G HN 0.505 8.897 8.290 0.170 0.000 0.731 33 S N 3.263 118.995 115.700 0.053 0.000 2.397 33 S HA 0.252 nan 4.470 nan 0.000 0.190 33 S C -2.044 172.574 174.600 0.029 0.000 1.100 33 S CA 0.637 58.858 58.200 0.034 0.000 1.150 33 S CB 1.772 64.985 63.200 0.021 0.000 1.302 33 S HN -0.195 8.111 8.310 0.067 0.044 0.417 34 S N 2.944 118.660 115.700 0.025 0.000 2.543 34 S HA 0.335 nan 4.470 nan 0.000 0.271 34 S C -1.186 173.410 174.600 -0.006 0.000 1.148 34 S CA -0.206 57.997 58.200 0.006 0.000 0.914 34 S CB 2.948 66.147 63.200 -0.000 0.000 1.096 34 S HN 0.162 8.494 8.310 0.036 0.000 0.471 35 S N 3.329 119.022 115.700 -0.011 0.000 2.633 35 S HA 0.110 nan 4.470 nan 0.000 0.257 35 S C 0.629 175.213 174.600 -0.027 0.000 1.265 35 S CA 0.488 58.679 58.200 -0.015 0.000 0.980 35 S CB 0.849 64.041 63.200 -0.014 0.000 1.017 35 S HN 0.121 8.424 8.310 -0.011 0.000 0.577 36 R N 0.200 120.683 120.500 -0.028 0.000 2.808 36 R HA -0.176 nan 4.340 nan 0.000 0.215 36 R C 0.199 176.475 176.300 -0.040 0.000 1.569 36 R CA 1.246 57.324 56.100 -0.037 0.000 1.396 36 R CB -1.516 28.763 30.300 -0.034 0.000 1.048 36 R HN 0.536 8.791 8.270 -0.024 0.000 0.501 37 R N -3.119 117.357 120.500 -0.041 0.000 2.702 37 R HA 0.099 nan 4.340 nan 0.000 0.314 37 R C -0.046 176.223 176.300 -0.053 0.000 1.152 37 R CA -0.954 55.122 56.100 -0.040 0.000 1.097 37 R CB -1.154 29.128 30.300 -0.031 0.000 1.343 37 R HN -0.263 7.863 8.270 -0.041 0.119 0.575 38 A N 0.704 123.483 122.820 -0.068 0.000 2.665 38 A HA -0.228 nan 4.320 nan 0.000 0.301 38 A C -1.415 176.103 177.584 -0.111 0.000 1.509 38 A CA 0.835 52.813 52.037 -0.097 0.000 0.789 38 A CB -1.711 17.238 19.000 -0.086 0.000 1.024 38 A HN -0.100 7.926 8.150 -0.065 0.085 0.460 39 P HA -0.237 nan 4.420 nan 0.000 0.213 39 P C 0.742 177.978 177.300 -0.107 0.000 1.170 39 P CA 1.698 64.749 63.100 -0.082 0.000 0.893 39 P CB 0.399 32.061 31.700 -0.062 0.000 0.784 40 Q N -1.714 117.984 119.800 -0.171 0.000 3.247 40 Q HA 0.117 nan 4.340 nan 0.000 0.326 40 Q C 0.025 175.681 176.000 -0.574 0.000 1.402 40 Q CA -0.486 55.181 55.803 -0.227 0.000 0.994 40 Q CB -1.252 27.372 28.738 -0.191 0.000 1.647 40 Q HN -0.386 7.772 8.270 -0.187 0.000 0.523 41 T N -5.117 109.220 114.554 -0.361 0.000 12.001 41 T HA -0.483 nan 4.350 nan 0.000 0.418 41 T C 0.165 174.688 174.700 -0.295 0.000 1.451 41 T CA 1.621 63.523 62.100 -0.330 0.000 2.406 41 T CB -0.692 67.975 68.868 -0.335 0.000 2.860 41 T HN 0.429 8.471 8.240 -0.197 0.080 0.883 42 G N 1.440 109.990 108.800 -0.416 0.000 3.035 42 G HA2 -0.328 nan 3.960 nan 0.000 0.674 42 G HA3 -0.328 nan 3.960 nan 0.000 0.674 42 G C 0.223 175.019 174.900 -0.174 0.000 1.159 42 G CA -0.531 44.424 45.100 -0.241 0.000 1.098 42 G HN -0.132 7.634 8.290 -0.701 0.104 0.473 43 I N 5.698 126.190 120.570 -0.129 0.000 2.130 43 I HA -0.676 nan 4.170 nan 0.000 0.241 43 I C 1.250 177.410 176.117 0.072 0.000 1.023 43 I CA 3.327 64.663 61.300 0.059 0.000 1.293 43 I CB -0.688 37.462 38.000 0.249 0.000 1.001 43 I HN 0.264 8.379 8.210 -0.158 0.000 0.407 44 V N -0.871 119.069 119.914 0.045 0.000 2.282 44 V HA -0.557 nan 4.120 nan 0.000 0.249 44 V C 1.887 178.013 176.094 0.055 0.000 1.057 44 V CA 5.109 67.435 62.300 0.044 0.000 1.032 44 V CB -1.108 30.723 31.823 0.013 0.000 0.645 44 V HN 0.198 8.402 8.190 0.022 0.000 0.447 45 D N -1.435 118.988 120.400 0.039 0.000 2.120 45 D HA -0.242 nan 4.640 nan 0.000 0.202 45 D C 2.110 178.463 176.300 0.088 0.000 0.972 45 D CA 3.922 57.963 54.000 0.069 0.000 0.837 45 D CB 0.100 40.915 40.800 0.025 0.000 0.989 45 D HN -0.334 8.021 8.370 0.007 0.020 0.469 46 E N 0.211 120.438 120.200 0.046 0.000 2.153 46 E HA -0.270 nan 4.350 nan 0.000 0.194 46 E C 2.749 179.410 176.600 0.103 0.000 0.988 46 E CA 2.883 59.327 56.400 0.073 0.000 0.811 46 E CB 0.067 29.794 29.700 0.046 0.000 0.746 46 E HN -0.127 8.231 8.360 -0.003 0.000 0.466 47 c N -0.015 118.640 118.600 0.093 0.000 2.675 47 c HA -0.141 nan 4.570 nan 0.000 0.285 47 c C 2.017 176.133 174.090 0.044 0.000 1.282 47 c CA 4.254 60.625 56.329 0.070 0.000 1.708 47 c CB -0.713 41.843 42.510 0.076 0.000 2.134 47 c HN 0.701 8.874 8.230 0.090 0.111 0.494 48 c N -0.918 117.710 118.600 0.047 0.000 2.539 48 c HA -0.113 nan 4.570 nan 0.000 0.271 48 c C 0.520 174.578 174.090 -0.053 0.000 1.412 48 c CA 2.469 58.790 56.329 -0.012 0.000 1.729 48 c CB -2.175 40.344 42.510 0.015 0.000 1.739 48 c HN 0.151 8.421 8.230 0.067 0.000 0.570 49 F N -1.001 118.958 119.950 0.015 0.000 2.577 49 F HA 0.267 nan 4.527 nan 0.000 0.282 49 F C -0.006 175.806 175.800 0.020 0.000 0.957 49 F CA 2.229 60.237 58.000 0.015 0.000 1.168 49 F CB 2.188 41.193 39.000 0.009 0.000 0.958 49 F HN 0.149 8.597 8.300 0.247 0.000 0.702 50 R N -0.358 120.263 120.500 0.202 0.000 2.335 50 R HA -0.046 nan 4.340 nan 0.000 0.223 50 R C -0.793 175.565 176.300 0.097 0.000 0.940 50 R CA 0.455 56.642 56.100 0.144 0.000 1.086 50 R CB 0.109 30.483 30.300 0.122 0.000 1.073 50 R HN -0.629 7.755 8.270 0.190 0.000 0.504 51 S N -1.849 113.893 115.700 0.069 0.000 3.430 51 S HA -0.377 nan 4.470 nan 0.000 0.442 51 S C -0.298 174.336 174.600 0.056 0.000 0.845 51 S CA 0.337 58.566 58.200 0.048 0.000 1.357 51 S CB -2.065 61.163 63.200 0.047 0.000 0.925 51 S HN -0.470 7.803 8.310 0.055 0.070 0.642 52 c N 0.147 118.782 118.600 0.058 0.000 2.519 52 c HA -0.104 nan 4.570 nan 0.000 0.402 52 c C -0.496 173.573 174.090 -0.035 0.000 1.475 52 c CA -0.048 56.310 56.329 0.048 0.000 1.504 52 c CB -0.980 41.578 42.510 0.080 0.000 2.454 52 c HN 0.015 8.240 8.230 0.078 0.052 0.615 53 D N 2.258 122.645 120.400 -0.021 0.000 2.759 53 D HA -0.010 nan 4.640 nan 0.000 0.321 53 D C -0.841 175.477 176.300 0.029 0.000 1.267 53 D CA -1.239 52.765 54.000 0.006 0.000 0.933 53 D CB 1.496 42.363 40.800 0.112 0.000 1.431 53 D HN -0.589 7.780 8.370 -0.001 0.000 0.504 54 L N -7.427 113.896 121.223 0.166 0.000 2.081 54 L HA -0.215 nan 4.340 nan 0.000 0.212 54 L C 0.299 177.182 176.870 0.022 0.000 1.080 54 L CA 2.311 57.220 54.840 0.115 0.000 0.754 54 L CB -0.174 41.980 42.059 0.159 0.000 0.893 54 L HN -0.003 8.426 8.230 0.332 0.000 0.433 55 R N -1.742 118.773 120.500 0.024 0.000 2.564 55 R HA 0.233 nan 4.340 nan 0.000 0.282 55 R C -1.217 175.088 176.300 0.009 0.000 1.573 55 R CA -0.291 55.811 56.100 0.003 0.000 1.588 55 R CB -0.222 30.084 30.300 0.010 0.000 1.154 55 R HN -0.246 8.332 8.270 0.046 -0.281 0.606 56 R N -1.016 119.476 120.500 -0.013 0.000 1.980 56 R HA -0.091 nan 4.340 nan 0.000 0.055 56 R C -1.234 175.051 176.300 -0.024 0.000 0.677 56 R CA 0.902 57.013 56.100 0.017 0.000 2.160 56 R CB 1.603 31.938 30.300 0.057 0.000 0.954 56 R HN 0.207 8.337 8.270 -0.052 0.109 0.527 57 L N -1.144 119.965 121.223 -0.190 0.000 2.746 57 L HA 0.330 nan 4.340 nan 0.000 0.230 57 L C -0.165 176.282 176.870 -0.706 0.000 1.034 57 L CA 3.347 57.912 54.840 -0.459 0.000 0.922 57 L CB 0.638 42.608 42.059 -0.149 0.000 1.496 57 L HN -0.328 7.728 8.230 -0.172 0.072 0.498 58 E N 1.132 121.107 120.200 -0.375 0.000 2.169 58 E HA -0.404 nan 4.350 nan 0.000 0.202 58 E C 2.344 178.781 176.600 -0.272 0.000 1.016 58 E CA 3.172 59.400 56.400 -0.288 0.000 0.817 58 E CB -0.457 29.139 29.700 -0.174 0.000 0.736 58 E HN 0.161 8.307 8.360 -0.252 0.062 0.462 59 M N -3.694 115.718 119.600 -0.313 0.000 2.331 59 M HA -0.346 nan 4.480 nan 0.000 0.260 59 M C 0.642 176.916 176.300 -0.044 0.000 1.072 59 M CA 2.767 57.962 55.300 -0.175 0.000 1.065 59 M CB 0.141 32.654 32.600 -0.146 0.000 1.392 59 M HN -0.548 7.549 8.290 -0.321 0.000 0.427 60 Y N -10.044 110.335 120.300 0.131 0.000 2.658 60 Y HA 0.438 nan 4.550 nan 0.000 0.273 60 Y C -1.738 174.286 175.900 0.207 0.000 0.992 60 Y CA -3.467 54.732 58.100 0.166 0.000 1.105 60 Y CB -1.114 37.307 38.460 -0.064 0.000 1.188 60 Y HN -0.027 7.459 8.280 -1.088 0.141 0.616 61 c N 1.464 120.102 118.600 0.064 0.000 3.587 61 c HA 0.529 nan 4.570 nan 0.000 0.192 61 c C -1.951 172.024 174.090 -0.191 0.000 2.277 61 c CA -0.322 55.923 56.329 -0.140 0.000 1.183 61 c CB 2.328 44.608 42.510 -0.382 0.000 1.517 61 c HN -0.049 8.060 8.230 -0.037 0.098 0.705 62 A N -1.748 120.833 122.820 -0.398 0.000 2.545 62 A HA 0.673 nan 4.320 nan 0.000 0.300 62 A C -3.070 174.331 177.584 -0.304 0.000 1.252 62 A CA -3.084 48.551 52.037 -0.671 0.000 0.753 62 A CB 0.822 19.305 19.000 -0.863 0.000 1.144 62 A HN -0.314 7.700 8.150 -0.424 -0.118 0.457 63 P HA 0.216 nan 4.420 nan 0.000 0.271 63 P C -1.585 175.756 177.300 0.068 0.000 1.380 63 P CA 0.633 63.758 63.100 0.041 0.000 0.992 63 P CB -1.181 30.613 31.700 0.157 0.000 1.230 64 L N 5.286 126.504 121.223 -0.009 0.000 2.818 64 L HA 0.347 nan 4.340 nan 0.000 0.230 64 L C 0.806 177.679 176.870 0.006 0.000 2.013 64 L CA -0.854 53.994 54.840 0.014 0.000 2.420 64 L CB 1.344 43.380 42.059 -0.038 0.000 2.612 64 L HN 0.445 8.556 8.230 -0.051 0.089 0.595 65 K N -0.103 120.295 120.400 -0.003 0.000 2.113 65 K HA -0.076 nan 4.320 nan 0.000 0.208 65 K C -1.394 175.197 176.600 -0.016 0.000 1.047 65 K CA 2.157 58.440 56.287 -0.007 0.000 0.928 65 K CB -1.476 31.020 32.500 -0.008 0.000 0.716 65 K HN 0.115 8.363 8.250 -0.003 0.000 0.446 66 P HA 0.121 nan 4.420 nan 0.000 0.283 66 P C -2.550 174.726 177.300 -0.040 0.000 1.412 66 P CA -0.845 62.231 63.100 -0.039 0.000 0.912 66 P CB -0.235 31.432 31.700 -0.055 0.000 1.132 67 A N 2.936 125.743 122.820 -0.022 0.000 2.374 67 A HA 0.355 nan 4.320 nan 0.000 0.305 67 A C -1.690 175.887 177.584 -0.012 0.000 1.053 67 A CA -0.320 51.712 52.037 -0.009 0.000 0.726 67 A CB 2.128 21.139 19.000 0.018 0.000 1.229 67 A HN -0.043 8.097 8.150 -0.017 0.000 0.431 68 K N 3.479 123.866 120.400 -0.021 0.000 2.532 68 K HA 0.180 nan 4.320 nan 0.000 0.265 68 K C -0.529 176.056 176.600 -0.026 0.000 0.948 68 K CA -1.057 55.215 56.287 -0.025 0.000 0.842 68 K CB 2.893 35.368 32.500 -0.041 0.000 1.392 68 K HN 0.084 8.318 8.250 -0.028 0.000 0.436 69 S N 3.203 118.896 115.700 -0.011 0.000 2.859 69 S HA 0.018 nan 4.470 nan 0.000 0.245 69 S C -1.356 173.237 174.600 -0.011 0.000 1.008 69 S CA 0.003 58.203 58.200 0.001 0.000 1.089 69 S CB -1.828 61.382 63.200 0.016 0.000 0.798 69 S HN 0.287 8.593 8.310 -0.007 0.000 0.477 70 A N 0.000 122.788 122.820 -0.054 0.000 2.254 70 A HA 0.000 nan 4.320 nan 0.000 0.244 70 A CA 0.000 51.996 52.037 -0.068 0.000 0.836 70 A CB 0.000 18.984 19.000 -0.027 0.000 0.831 70 A HN 0.000 8.007 8.150 -0.080 0.095 0.486