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 2b5a_1_B DATA FIRST_RESID 1 DATA SEQUENCE MINEIEIKRK FGRTLKKIRT QKGVSQEELA DLAGLHRTYI SEVERGDRNI DATA SEQUENCE SLINIHKICA ALDIPASTFF RKMEE 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 0.000 176.302 176.300 0.003 0.000 0.000 1 M CA 0.000 55.300 55.300 0.000 0.000 0.000 1 M CB 0.000 32.601 32.600 0.001 0.000 0.000 2 I N -0.891 119.681 120.570 0.003 0.000 2.607 2 I HA 0.634 4.806 4.170 0.003 0.000 0.305 2 I C -0.283 175.840 176.117 0.011 0.000 0.995 2 I CA -0.380 60.926 61.300 0.009 0.000 1.148 2 I CB 1.335 39.340 38.000 0.009 0.000 1.323 2 I HN 0.626 nan 8.210 nan 0.000 0.461 3 N N 3.643 122.353 118.700 0.017 0.000 2.414 3 N HA 0.152 4.894 4.740 0.003 0.000 0.256 3 N C 0.378 175.902 175.510 0.023 0.000 1.029 3 N CA -0.017 53.044 53.050 0.018 0.000 0.948 3 N CB 1.120 39.619 38.487 0.019 0.000 1.102 3 N HN 0.812 nan 8.380 nan 0.000 0.496 4 E N 3.180 123.390 120.200 0.018 0.000 2.072 4 E HA -0.112 4.240 4.350 0.003 0.000 0.191 4 E C 1.469 178.085 176.600 0.027 0.000 0.985 4 E CA 1.038 57.450 56.400 0.019 0.000 0.801 4 E CB 0.274 29.981 29.700 0.011 0.000 0.750 4 E HN 0.677 nan 8.360 nan 0.000 0.452 5 I N 1.443 122.028 120.570 0.024 0.000 2.226 5 I HA -0.256 3.916 4.170 0.003 0.000 0.245 5 I C 2.231 178.372 176.117 0.040 0.000 1.100 5 I CA 1.219 62.536 61.300 0.028 0.000 1.374 5 I CB -0.210 37.803 38.000 0.022 0.000 1.057 5 I HN 0.084 nan 8.210 nan 0.000 0.413 6 E N 0.698 120.921 120.200 0.040 0.000 2.077 6 E HA -0.213 4.139 4.350 0.003 0.000 0.193 6 E C 2.293 178.937 176.600 0.074 0.000 0.989 6 E CA 1.172 57.601 56.400 0.049 0.000 0.800 6 E CB -0.004 29.720 29.700 0.040 0.000 0.746 6 E HN 0.377 nan 8.360 nan 0.000 0.452 7 I N 1.509 122.125 120.570 0.077 0.000 2.179 7 I HA -0.264 3.908 4.170 0.003 0.000 0.242 7 I C 2.154 178.364 176.117 0.154 0.000 1.088 7 I CA 1.540 62.909 61.300 0.115 0.000 1.357 7 I CB -0.754 37.297 38.000 0.085 0.000 1.051 7 I HN 0.096 nan 8.210 nan 0.000 0.409 8 K N 0.324 120.788 120.400 0.105 0.000 2.057 8 K HA -0.132 4.190 4.320 0.003 0.000 0.207 8 K C 2.245 178.937 176.600 0.154 0.000 1.049 8 K CA 1.158 57.512 56.287 0.112 0.000 0.931 8 K CB -0.127 32.404 32.500 0.051 0.000 0.714 8 K HN 0.286 nan 8.250 nan 0.000 0.440 9 R N 0.799 121.364 120.500 0.108 0.000 2.075 9 R HA -0.113 4.229 4.340 0.003 0.000 0.232 9 R C 2.266 178.631 176.300 0.108 0.000 1.126 9 R CA 1.171 57.326 56.100 0.093 0.000 0.963 9 R CB -0.120 30.215 30.300 0.057 0.000 0.858 9 R HN -0.050 nan 8.270 nan 0.000 0.435 10 K N 0.675 121.149 120.400 0.123 0.000 2.097 10 K HA -0.122 4.200 4.320 0.003 0.000 0.205 10 K C 1.646 178.336 176.600 0.150 0.000 1.050 10 K CA 1.223 57.574 56.287 0.107 0.000 0.938 10 K CB -0.425 32.140 32.500 0.109 0.000 0.718 10 K HN 0.052 nan 8.250 nan 0.000 0.442 11 F N 0.246 120.272 119.950 0.127 0.000 2.102 11 F HA -0.050 4.477 4.527 0.000 0.000 0.298 11 F C 1.890 177.788 175.800 0.163 0.000 1.105 11 F CA 2.101 60.225 58.000 0.208 0.000 1.239 11 F CB -0.697 38.433 39.000 0.217 0.000 0.991 11 F HN 0.122 nan 8.300 nan 0.000 0.474 12 G N 0.188 109.155 108.800 0.280 0.000 2.418 12 G HA2 -0.230 3.732 3.960 0.003 0.000 0.217 12 G HA3 -0.230 3.732 3.960 0.003 0.000 0.217 12 G C 1.815 176.719 174.900 0.008 0.000 1.158 12 G CA 0.624 45.814 45.100 0.149 0.000 0.771 12 G HN 0.295 nan 8.290 nan 0.000 0.545 13 R N -0.228 120.269 120.500 -0.005 0.000 2.096 13 R HA -0.052 4.290 4.340 0.003 0.000 0.235 13 R C 2.791 179.014 176.300 -0.127 0.000 1.127 13 R CA 1.642 57.712 56.100 -0.050 0.000 0.968 13 R CB -0.619 29.661 30.300 -0.033 0.000 0.861 13 R HN 0.303 nan 8.270 nan 0.000 0.440 14 T N 1.749 116.179 114.554 -0.207 0.000 2.777 14 T HA -0.108 4.244 4.350 0.003 0.000 0.266 14 T C 1.723 176.160 174.700 -0.439 0.000 1.040 14 T CA 0.858 62.711 62.100 -0.411 0.000 1.141 14 T CB -0.183 68.304 68.868 -0.634 0.000 0.868 14 T HN 0.075 nan 8.240 nan 0.000 0.444 15 L N 1.706 122.761 121.223 -0.280 0.000 2.017 15 L HA 0.017 4.358 4.340 0.003 0.000 0.208 15 L C 2.332 179.159 176.870 -0.071 0.000 1.073 15 L CA 1.915 56.709 54.840 -0.078 0.000 0.745 15 L CB -0.651 41.374 42.059 -0.056 0.000 0.894 15 L HN 0.092 nan 8.230 nan 0.000 0.432 16 K N -0.406 119.951 120.400 -0.071 0.000 2.063 16 K HA -0.270 4.052 4.320 0.003 0.000 0.208 16 K C 2.350 178.909 176.600 -0.069 0.000 1.048 16 K CA 1.905 58.163 56.287 -0.049 0.000 0.928 16 K CB -0.224 32.254 32.500 -0.037 0.000 0.713 16 K HN 0.357 nan 8.250 nan 0.000 0.442 17 K N 0.645 120.981 120.400 -0.106 0.000 2.026 17 K HA -0.141 4.181 4.320 0.003 0.000 0.208 17 K C 2.086 178.618 176.600 -0.113 0.000 1.048 17 K CA 1.756 57.976 56.287 -0.111 0.000 0.929 17 K CB -0.136 32.280 32.500 -0.140 0.000 0.713 17 K HN 0.180 nan 8.250 nan 0.000 0.439 18 I N 0.693 121.172 120.570 -0.151 0.000 2.202 18 I HA -0.265 3.907 4.170 0.003 0.000 0.242 18 I C 2.784 178.866 176.117 -0.058 0.000 1.091 18 I CA 1.106 62.334 61.300 -0.121 0.000 1.368 18 I CB -0.311 37.595 38.000 -0.156 0.000 1.058 18 I HN 0.254 nan 8.210 nan 0.000 0.410 19 R N 0.952 121.430 120.500 -0.037 0.000 2.091 19 R HA -0.205 4.137 4.340 0.003 0.000 0.238 19 R C 2.390 178.678 176.300 -0.020 0.000 1.136 19 R CA 2.384 58.475 56.100 -0.015 0.000 0.959 19 R CB -0.461 29.838 30.300 -0.002 0.000 0.856 19 R HN 0.499 nan 8.270 nan 0.000 0.437 20 T N -1.642 112.894 114.554 -0.029 0.000 2.821 20 T HA -0.115 4.237 4.350 0.003 0.000 0.267 20 T C 1.910 176.593 174.700 -0.028 0.000 1.046 20 T CA 1.116 63.200 62.100 -0.026 0.000 1.139 20 T CB -0.269 68.582 68.868 -0.028 0.000 0.871 20 T HN 0.381 nan 8.240 nan 0.000 0.454 21 Q N 1.125 120.902 119.800 -0.039 0.000 2.096 21 Q HA -0.066 4.276 4.340 0.003 0.000 0.204 21 Q C 2.114 178.097 176.000 -0.028 0.000 0.982 21 Q CA 1.437 57.217 55.803 -0.037 0.000 0.850 21 Q CB -0.215 28.492 28.738 -0.051 0.000 0.901 21 Q HN 0.566 nan 8.270 nan 0.000 0.422 22 K N -0.706 119.679 120.400 -0.026 0.000 2.487 22 K HA 0.076 4.398 4.320 0.003 0.000 0.192 22 K C 0.666 177.258 176.600 -0.012 0.000 1.027 22 K CA 0.446 56.722 56.287 -0.018 0.000 1.054 22 K CB 0.440 32.932 32.500 -0.015 0.000 0.824 22 K HN 0.351 nan 8.250 nan 0.000 0.510 23 G N 1.319 110.111 108.800 -0.013 0.000 2.176 23 G HA2 -0.230 3.732 3.960 0.003 0.000 0.252 23 G HA3 -0.230 3.732 3.960 0.003 0.000 0.252 23 G C -0.093 174.804 174.900 -0.005 0.000 1.024 23 G CA -0.022 45.073 45.100 -0.009 0.000 0.755 23 G HN 0.143 nan 8.290 nan 0.000 0.507 24 V N 1.568 121.480 119.914 -0.004 0.000 2.370 24 V HA 0.646 4.767 4.120 0.003 0.000 0.283 24 V C 0.994 177.090 176.094 0.004 0.000 1.023 24 V CA -0.175 62.125 62.300 0.001 0.000 0.857 24 V CB 1.510 33.335 31.823 0.003 0.000 0.985 24 V HN 0.878 nan 8.190 nan 0.000 0.443 25 S N 3.799 119.502 115.700 0.007 0.000 2.600 25 S HA 0.175 4.647 4.470 0.003 0.000 0.265 25 S C 0.896 175.506 174.600 0.017 0.000 1.325 25 S CA -0.335 57.871 58.200 0.010 0.000 1.002 25 S CB 0.878 64.084 63.200 0.010 0.000 0.921 25 S HN 0.697 nan 8.310 nan 0.000 0.554 26 Q N 0.206 120.018 119.800 0.021 0.000 2.096 26 Q HA -0.213 4.129 4.340 0.003 0.000 0.204 26 Q C 2.045 178.067 176.000 0.037 0.000 0.982 26 Q CA 1.949 57.771 55.803 0.032 0.000 0.850 26 Q CB -0.281 28.477 28.738 0.033 0.000 0.901 26 Q HN 0.913 nan 8.270 nan 0.000 0.422 27 E N 1.114 121.332 120.200 0.031 0.000 2.077 27 E HA -0.231 4.121 4.350 0.003 0.000 0.193 27 E C 1.740 178.354 176.600 0.024 0.000 0.989 27 E CA 1.488 57.907 56.400 0.031 0.000 0.800 27 E CB 0.015 29.730 29.700 0.026 0.000 0.746 27 E HN 0.363 nan 8.360 nan 0.000 0.452 28 E N -0.564 119.647 120.200 0.019 0.000 2.072 28 E HA -0.183 4.169 4.350 0.003 0.000 0.191 28 E C 2.032 178.642 176.600 0.016 0.000 0.985 28 E CA 1.006 57.414 56.400 0.013 0.000 0.801 28 E CB -0.190 29.516 29.700 0.010 0.000 0.750 28 E HN 0.307 nan 8.360 nan 0.000 0.452 29 L N 0.937 122.174 121.223 0.023 0.000 2.046 29 L HA -0.098 4.244 4.340 0.003 0.000 0.208 29 L C 2.236 179.127 176.870 0.035 0.000 1.077 29 L CA 2.190 57.047 54.840 0.030 0.000 0.747 29 L CB -0.843 41.239 42.059 0.038 0.000 0.896 29 L HN 0.198 nan 8.230 nan 0.000 0.432 30 A N -0.633 122.211 122.820 0.041 0.000 1.883 30 A HA -0.242 4.080 4.320 0.003 0.000 0.217 30 A C 2.012 179.594 177.584 -0.004 0.000 1.186 30 A CA 1.970 54.027 52.037 0.034 0.000 0.624 30 A CB -0.938 18.090 19.000 0.047 0.000 0.822 30 A HN 0.539 nan 8.150 nan 0.000 0.444 31 D N 0.109 120.507 120.400 -0.003 0.000 2.104 31 D HA -0.144 4.498 4.640 0.003 0.000 0.194 31 D C 1.962 178.254 176.300 -0.012 0.000 0.994 31 D CA 1.335 55.327 54.000 -0.014 0.000 0.830 31 D CB -0.439 40.358 40.800 -0.005 0.000 0.959 31 D HN 0.465 nan 8.370 nan 0.000 0.452 32 L N 0.286 121.508 121.223 -0.001 0.000 2.093 32 L HA -0.065 4.277 4.340 0.003 0.000 0.208 32 L C 2.224 179.095 176.870 0.002 0.000 1.085 32 L CA 1.101 55.942 54.840 0.001 0.000 0.755 32 L CB -0.268 41.794 42.059 0.005 0.000 0.904 32 L HN -0.031 nan 8.230 nan 0.000 0.435 33 A N -0.540 122.284 122.820 0.006 0.000 2.275 33 A HA 0.332 4.654 4.320 0.003 0.000 0.212 33 A C 1.573 179.151 177.584 -0.010 0.000 1.201 33 A CA 0.545 52.590 52.037 0.012 0.000 0.843 33 A CB -0.319 18.703 19.000 0.035 0.000 0.873 33 A HN 0.462 nan 8.150 nan 0.000 0.492 34 G N -0.540 108.239 108.800 -0.035 0.000 2.295 34 G HA2 -0.208 3.753 3.960 0.003 0.000 0.287 34 G HA3 -0.208 3.753 3.960 0.003 0.000 0.287 34 G C -0.122 174.704 174.900 -0.123 0.000 1.055 34 G CA 0.757 45.812 45.100 -0.076 0.000 0.922 34 G HN 0.495 nan 8.290 nan 0.000 0.503 35 L N -1.720 119.436 121.223 -0.112 0.000 2.283 35 L HA 0.659 5.001 4.340 0.003 0.000 0.259 35 L C 0.465 177.245 176.870 -0.150 0.000 1.027 35 L CA -1.578 53.186 54.840 -0.126 0.000 0.828 35 L CB 1.419 43.493 42.059 0.025 0.000 1.380 35 L HN 0.203 nan 8.230 nan 0.000 0.425 36 H N -0.314 118.781 119.070 0.042 0.000 2.511 36 H HA 0.239 4.800 4.556 0.009 0.000 0.346 36 H C 0.522 175.922 175.328 0.119 0.000 1.128 36 H CA -0.227 55.864 56.048 0.072 0.000 1.342 36 H CB 1.382 31.183 29.762 0.065 0.000 1.470 36 H HN 0.388 nan 8.280 nan 0.000 0.546 37 R N 0.894 121.514 120.500 0.200 0.000 2.091 37 R HA -0.181 4.161 4.340 0.003 0.000 0.238 37 R C 1.621 178.007 176.300 0.145 0.000 1.136 37 R CA 2.122 58.306 56.100 0.141 0.000 0.959 37 R CB -0.393 29.964 30.300 0.095 0.000 0.856 37 R HN 0.890 nan 8.270 nan 0.000 0.437 38 T N -1.873 112.774 114.554 0.156 0.000 2.788 38 T HA -0.231 4.121 4.350 0.003 0.000 0.268 38 T C 1.835 176.617 174.700 0.137 0.000 1.044 38 T CA 1.361 63.529 62.100 0.114 0.000 1.139 38 T CB -0.748 68.169 68.868 0.081 0.000 0.867 38 T HN 0.415 nan 8.240 nan 0.000 0.454 39 Y N 2.207 122.558 120.300 0.086 0.000 2.128 39 Y HA -0.079 4.474 4.550 0.004 0.000 0.284 39 Y C 2.179 178.124 175.900 0.075 0.000 1.154 39 Y CA 1.085 59.232 58.100 0.079 0.000 1.149 39 Y CB -0.415 38.109 38.460 0.107 0.000 0.976 39 Y HN 0.085 nan 8.280 nan 0.000 0.505 40 I N -0.554 120.091 120.570 0.125 0.000 2.208 40 I HA -0.317 3.855 4.170 0.003 0.000 0.245 40 I C 2.721 178.827 176.117 -0.018 0.000 1.097 40 I CA 1.921 63.245 61.300 0.039 0.000 1.363 40 I CB -1.759 36.300 38.000 0.099 0.000 1.051 40 I HN 0.312 nan 8.210 nan 0.000 0.413 41 S N 0.352 116.058 115.700 0.009 0.000 2.368 41 S HA -0.199 4.273 4.470 0.003 0.000 0.225 41 S C 1.902 176.486 174.600 -0.027 0.000 1.030 41 S CA 1.492 59.693 58.200 0.001 0.000 0.999 41 S CB -0.082 63.130 63.200 0.019 0.000 0.844 41 S HN 0.476 nan 8.310 nan 0.000 0.459 42 E N 0.056 120.221 120.200 -0.058 0.000 2.077 42 E HA -0.095 4.257 4.350 0.003 0.000 0.193 42 E C 2.143 178.674 176.600 -0.115 0.000 0.989 42 E CA 1.421 57.772 56.400 -0.081 0.000 0.800 42 E CB -0.205 29.442 29.700 -0.088 0.000 0.746 42 E HN 0.355 nan 8.360 nan 0.000 0.452 43 V N 1.534 121.320 119.914 -0.213 0.000 2.343 43 V HA -0.262 3.860 4.120 0.003 0.000 0.247 43 V C 2.014 178.123 176.094 0.026 0.000 1.051 43 V CA 1.883 64.100 62.300 -0.139 0.000 1.036 43 V CB -0.442 31.254 31.823 -0.211 0.000 0.654 43 V HN 0.254 nan 8.190 nan 0.000 0.451 44 E N -0.327 119.882 120.200 0.014 0.000 2.153 44 E HA -0.240 4.112 4.350 0.003 0.000 0.194 44 E C 2.355 178.974 176.600 0.031 0.000 0.988 44 E CA 0.958 57.380 56.400 0.035 0.000 0.811 44 E CB -0.152 29.557 29.700 0.015 0.000 0.746 44 E HN 0.424 nan 8.360 nan 0.000 0.466 45 R N -0.408 120.101 120.500 0.015 0.000 2.275 45 R HA -0.029 4.313 4.340 0.003 0.000 0.199 45 R C 0.891 177.205 176.300 0.024 0.000 0.989 45 R CA 0.690 56.799 56.100 0.014 0.000 1.016 45 R CB 0.204 30.506 30.300 0.003 0.000 0.918 45 R HN 0.271 nan 8.270 nan 0.000 0.473 46 G N 0.693 109.515 108.800 0.036 0.000 2.136 46 G HA2 -0.212 3.749 3.960 0.003 0.000 0.242 46 G HA3 -0.212 3.749 3.960 0.003 0.000 0.242 46 G C 0.063 174.971 174.900 0.014 0.000 0.989 46 G CA 0.410 45.536 45.100 0.044 0.000 0.682 46 G HN 0.395 nan 8.290 nan 0.000 0.522 47 D N -0.359 120.037 120.400 -0.008 0.000 2.339 47 D HA 0.123 4.765 4.640 0.003 0.000 0.217 47 D C 1.369 177.655 176.300 -0.024 0.000 1.050 47 D CA 0.494 54.486 54.000 -0.013 0.000 0.856 47 D CB 0.334 41.126 40.800 -0.013 0.000 0.922 47 D HN 0.349 nan 8.370 nan 0.000 0.518 48 R N 0.390 120.862 120.500 -0.048 0.000 2.837 48 R HA 0.321 4.663 4.340 0.003 0.000 0.271 48 R C -0.580 175.691 176.300 -0.049 0.000 0.993 48 R CA -0.777 55.294 56.100 -0.049 0.000 0.931 48 R CB 0.829 31.052 30.300 -0.127 0.000 1.206 48 R HN -0.165 nan 8.270 nan 0.000 0.474 49 N N 1.702 120.386 118.700 -0.028 0.000 2.817 49 N HA 0.178 4.919 4.740 0.003 0.000 0.234 49 N C -0.479 174.999 175.510 -0.053 0.000 1.066 49 N CA -0.329 52.692 53.050 -0.048 0.000 0.926 49 N CB 0.081 38.554 38.487 -0.023 0.000 1.176 49 N HN 0.632 nan 8.380 nan 0.000 0.506 50 I N 2.232 122.722 120.570 -0.133 0.000 2.710 50 I HA 0.003 4.175 4.170 0.003 0.000 0.286 50 I C 0.532 176.605 176.117 -0.075 0.000 1.181 50 I CA 0.014 61.259 61.300 -0.091 0.000 1.430 50 I CB 0.442 38.288 38.000 -0.256 0.000 1.367 50 I HN 0.585 nan 8.210 nan 0.000 0.577 51 S N 6.636 122.344 115.700 0.013 0.000 2.603 51 S HA 0.056 4.528 4.470 0.003 0.000 0.268 51 S C 0.908 175.507 174.600 -0.001 0.000 1.317 51 S CA -0.748 57.453 58.200 0.001 0.000 1.012 51 S CB 1.541 64.749 63.200 0.014 0.000 0.926 51 S HN 0.755 nan 8.310 nan 0.000 0.539 52 L N 1.697 122.923 121.223 0.006 0.000 2.021 52 L HA -0.135 4.207 4.340 0.003 0.000 0.215 52 L C 2.084 178.989 176.870 0.057 0.000 1.074 52 L CA 1.838 56.699 54.840 0.036 0.000 0.760 52 L CB -0.835 41.240 42.059 0.026 0.000 0.889 52 L HN 0.807 nan 8.230 nan 0.000 0.433 53 I N 0.043 120.628 120.570 0.026 0.000 2.163 53 I HA -0.277 3.895 4.170 0.003 0.000 0.243 53 I C 2.169 178.326 176.117 0.066 0.000 1.085 53 I CA 1.351 62.662 61.300 0.020 0.000 1.347 53 I CB -1.652 36.334 38.000 -0.022 0.000 1.044 53 I HN 0.420 nan 8.210 nan 0.000 0.408 54 N N 0.863 119.596 118.700 0.055 0.000 2.270 54 N HA -0.034 4.708 4.740 0.003 0.000 0.181 54 N C 1.989 177.557 175.510 0.096 0.000 1.016 54 N CA 0.800 53.900 53.050 0.084 0.000 0.870 54 N CB -0.159 38.401 38.487 0.121 0.000 0.979 54 N HN 0.354 nan 8.380 nan 0.000 0.431 55 I N 0.401 121.010 120.570 0.065 0.000 2.151 55 I HA -0.338 3.834 4.170 0.003 0.000 0.243 55 I C 2.336 178.470 176.117 0.029 0.000 1.080 55 I CA 1.411 62.729 61.300 0.031 0.000 1.339 55 I CB -0.352 37.675 38.000 0.044 0.000 1.039 55 I HN 0.227 nan 8.210 nan 0.000 0.409 56 H N 1.310 120.379 119.070 -0.002 0.000 2.319 56 H HA -0.183 4.370 4.556 -0.005 0.000 0.299 56 H C 2.260 177.584 175.328 -0.007 0.000 1.092 56 H CA 1.964 58.012 56.048 -0.000 0.000 1.302 56 H CB 0.114 29.881 29.762 0.010 0.000 1.373 56 H HN 0.134 nan 8.280 nan 0.000 0.497 57 K N -0.076 120.435 120.400 0.185 0.000 2.057 57 K HA -0.111 4.211 4.320 0.003 0.000 0.207 57 K C 2.309 178.928 176.600 0.032 0.000 1.049 57 K CA 1.665 58.023 56.287 0.119 0.000 0.931 57 K CB -0.030 32.525 32.500 0.091 0.000 0.714 57 K HN 0.356 nan 8.250 nan 0.000 0.440 58 I N 0.642 121.226 120.570 0.023 0.000 2.252 58 I HA -0.331 3.841 4.170 0.003 0.000 0.245 58 I C 2.387 178.475 176.117 -0.047 0.000 1.102 58 I CA 0.899 62.202 61.300 0.005 0.000 1.385 58 I CB -0.278 37.738 38.000 0.027 0.000 1.064 58 I HN 0.269 nan 8.210 nan 0.000 0.414 59 C N 0.646 119.879 119.300 -0.111 0.000 2.429 59 C HA -0.119 4.343 4.460 0.003 0.000 0.277 59 C C 3.188 178.116 174.990 -0.102 0.000 1.262 59 C CA 0.899 59.843 59.018 -0.124 0.000 1.733 59 C CB -1.190 26.441 27.740 -0.182 0.000 2.010 59 C HN 0.597 nan 8.230 nan 0.000 0.483 60 A N 0.641 123.374 122.820 -0.145 0.000 1.877 60 A HA 0.011 4.333 4.320 0.003 0.000 0.216 60 A C 2.376 179.933 177.584 -0.045 0.000 1.186 60 A CA 2.170 54.139 52.037 -0.113 0.000 0.620 60 A CB -0.969 17.960 19.000 -0.119 0.000 0.822 60 A HN 0.586 nan 8.150 nan 0.000 0.443 61 A N -0.552 122.253 122.820 -0.025 0.000 1.933 61 A HA -0.002 4.320 4.320 0.003 0.000 0.218 61 A C 1.928 179.508 177.584 -0.006 0.000 1.175 61 A CA 1.466 53.499 52.037 -0.006 0.000 0.628 61 A CB -0.488 18.515 19.000 0.006 0.000 0.814 61 A HN 0.475 nan 8.150 nan 0.000 0.444 62 L N -0.795 120.424 121.223 -0.008 0.000 2.592 62 L HA 0.056 4.398 4.340 0.003 0.000 0.227 62 L C 0.332 177.199 176.870 -0.005 0.000 1.127 62 L CA 0.235 55.075 54.840 0.000 0.000 0.884 62 L CB -0.287 41.781 42.059 0.016 0.000 1.065 62 L HN 0.401 nan 8.230 nan 0.000 0.457 63 D N 1.600 121.991 120.400 -0.015 0.000 2.735 63 D HA -0.258 4.384 4.640 0.003 0.000 0.235 63 D C -0.474 175.820 176.300 -0.010 0.000 1.175 63 D CA 0.689 54.679 54.000 -0.016 0.000 0.683 63 D CB -0.773 40.021 40.800 -0.010 0.000 1.008 63 D HN 0.319 nan 8.370 nan 0.000 0.416 64 I N 0.137 120.700 120.570 -0.011 0.000 2.569 64 I HA 0.465 4.637 4.170 0.003 0.000 0.290 64 I C -2.397 173.719 176.117 -0.001 0.000 1.088 64 I CA -2.420 58.884 61.300 0.006 0.000 1.047 64 I CB 1.962 39.985 38.000 0.037 0.000 1.237 64 I HN -0.189 nan 8.210 nan 0.000 0.421 65 P HA 0.157 nan 4.420 nan 0.000 0.268 65 P C 0.214 177.541 177.300 0.046 0.000 1.205 65 P CA -0.059 63.050 63.100 0.016 0.000 0.771 65 P CB 1.044 32.765 31.700 0.034 0.000 0.858 66 A N 2.896 125.738 122.820 0.037 0.000 1.948 66 A HA -0.226 4.096 4.320 0.003 0.000 0.220 66 A C 2.170 179.898 177.584 0.241 0.000 1.177 66 A CA 2.420 54.506 52.037 0.082 0.000 0.636 66 A CB -1.718 17.374 19.000 0.153 0.000 0.815 66 A HN 0.629 nan 8.150 nan 0.000 0.449 67 S N -0.820 115.011 115.700 0.218 0.000 2.370 67 S HA -0.175 4.297 4.470 0.003 0.000 0.226 67 S C 1.847 176.567 174.600 0.200 0.000 1.033 67 S CA 1.994 60.335 58.200 0.236 0.000 1.011 67 S CB -1.279 62.006 63.200 0.143 0.000 0.852 67 S HN 0.516 nan 8.310 nan 0.000 0.457 68 T N 1.561 116.192 114.554 0.129 0.000 2.777 68 T HA 0.054 4.406 4.350 0.003 0.000 0.266 68 T C 1.288 176.025 174.700 0.061 0.000 1.040 68 T CA 1.234 63.380 62.100 0.077 0.000 1.141 68 T CB -0.612 68.281 68.868 0.041 0.000 0.868 68 T HN 0.452 nan 8.240 nan 0.000 0.444 69 F N 1.142 121.030 119.950 -0.104 0.000 2.065 69 F HA -0.155 4.375 4.527 0.004 0.000 0.298 69 F C 1.732 177.399 175.800 -0.221 0.000 1.112 69 F CA 1.471 59.328 58.000 -0.239 0.000 1.212 69 F CB -0.339 38.418 39.000 -0.406 0.000 0.975 69 F HN 0.070 nan 8.300 nan 0.000 0.476 70 F N 0.408 120.568 119.950 0.350 0.000 2.234 70 F HA -0.058 4.471 4.527 0.003 0.000 0.299 70 F C 2.570 178.420 175.800 0.083 0.000 1.087 70 F CA 1.389 59.537 58.000 0.247 0.000 1.340 70 F CB -0.912 38.226 39.000 0.230 0.000 1.031 70 F HN -0.110 nan 8.300 nan 0.000 0.500 71 R N 0.803 121.423 120.500 0.199 0.000 2.081 71 R HA -0.170 4.172 4.340 0.003 0.000 0.235 71 R C 2.095 178.405 176.300 0.016 0.000 1.131 71 R CA 1.582 57.739 56.100 0.095 0.000 0.960 71 R CB -0.097 30.242 30.300 0.065 0.000 0.856 71 R HN 0.185 nan 8.270 nan 0.000 0.436 72 K N -0.009 120.349 120.400 -0.070 0.000 2.057 72 K HA -0.160 4.162 4.320 0.003 0.000 0.207 72 K C 2.120 178.628 176.600 -0.154 0.000 1.049 72 K CA 1.715 57.908 56.287 -0.156 0.000 0.931 72 K CB -0.175 32.155 32.500 -0.284 0.000 0.714 72 K HN 0.237 nan 8.250 nan 0.000 0.440 73 M N 1.198 120.705 119.600 -0.156 0.000 2.213 73 M HA -0.205 4.277 4.480 0.003 0.000 0.263 73 M C 1.259 177.584 176.300 0.042 0.000 1.062 73 M CA 1.742 57.010 55.300 -0.053 0.000 1.105 73 M CB 0.110 32.785 32.600 0.124 0.000 1.385 73 M HN 0.084 nan 8.290 nan 0.000 0.417 74 E N 0.069 120.312 120.200 0.072 0.000 2.358 74 E HA -0.056 4.296 4.350 0.003 0.000 0.195 74 E C 0.227 176.844 176.600 0.028 0.000 1.010 74 E CA 0.260 56.701 56.400 0.067 0.000 0.856 74 E CB 0.125 29.875 29.700 0.084 0.000 0.795 74 E HN 0.627 nan 8.360 nan 0.000 0.504 75 E N 0.000 120.201 120.200 0.002 0.000 2.725 75 E HA 0.000 4.352 4.350 0.003 0.000 0.291 75 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 75 E CB 0.000 29.681 29.700 -0.032 0.000 0.812 75 E HN 0.000 nan 8.360 nan 0.000 0.440