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_C DATA FIRST_RESID 1 DATA SEQUENCE MINEIEIKRK FGRTLKKIRT QKGVSQEELA DLAGLHRTYI SEVERGDRNI DATA SEQUENCE SLINIHKICA ALDIPASTFF RKMEEEN 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 0.000 176.311 176.300 0.019 0.000 0.000 1 M CA 0.000 55.309 55.300 0.015 0.000 0.000 1 M CB 0.000 32.608 32.600 0.013 0.000 0.000 2 I N 3.919 124.500 120.570 0.019 0.000 2.618 2 I HA 0.144 4.315 4.170 0.000 0.000 0.284 2 I C 0.069 176.199 176.117 0.022 0.000 1.146 2 I CA 0.384 61.698 61.300 0.023 0.000 1.425 2 I CB 0.205 38.218 38.000 0.022 0.000 1.383 2 I HN 0.579 nan 8.210 nan 0.000 0.562 3 N N 6.452 125.167 118.700 0.026 0.000 2.626 3 N HA 0.154 4.895 4.740 0.000 0.000 0.249 3 N C 0.746 176.272 175.510 0.027 0.000 1.021 3 N CA -0.279 52.785 53.050 0.023 0.000 0.886 3 N CB 1.013 39.514 38.487 0.023 0.000 1.149 3 N HN 0.458 nan 8.380 nan 0.000 0.517 4 E N 2.555 122.769 120.200 0.023 0.000 2.077 4 E HA -0.131 4.220 4.350 0.000 0.000 0.193 4 E C 1.371 177.985 176.600 0.025 0.000 0.989 4 E CA 1.100 57.514 56.400 0.023 0.000 0.800 4 E CB 0.312 30.022 29.700 0.016 0.000 0.746 4 E HN 0.653 nan 8.360 nan 0.000 0.452 5 I N 1.192 121.775 120.570 0.021 0.000 2.163 5 I HA -0.301 3.869 4.170 0.000 0.000 0.243 5 I C 2.708 178.843 176.117 0.029 0.000 1.085 5 I CA 1.326 62.638 61.300 0.021 0.000 1.347 5 I CB -0.273 37.736 38.000 0.016 0.000 1.044 5 I HN 0.164 nan 8.210 nan 0.000 0.408 6 E N 1.410 121.628 120.200 0.031 0.000 2.077 6 E HA -0.223 4.127 4.350 0.000 0.000 0.193 6 E C 2.329 178.961 176.600 0.053 0.000 0.989 6 E CA 1.295 57.717 56.400 0.035 0.000 0.800 6 E CB -0.008 29.710 29.700 0.031 0.000 0.746 6 E HN 0.453 nan 8.360 nan 0.000 0.452 7 I N 0.866 121.473 120.570 0.060 0.000 2.142 7 I HA -0.297 3.873 4.170 0.000 0.000 0.240 7 I C 2.502 178.686 176.117 0.112 0.000 1.078 7 I CA 1.359 62.712 61.300 0.089 0.000 1.343 7 I CB -0.194 37.855 38.000 0.082 0.000 1.046 7 I HN 0.056 nan 8.210 nan 0.000 0.405 8 K N 0.448 120.893 120.400 0.076 0.000 2.026 8 K HA -0.131 4.189 4.320 0.000 0.000 0.208 8 K C 2.272 178.939 176.600 0.112 0.000 1.048 8 K CA 1.239 57.571 56.287 0.075 0.000 0.929 8 K CB -0.192 32.321 32.500 0.022 0.000 0.713 8 K HN 0.259 nan 8.250 nan 0.000 0.439 9 R N 1.029 121.574 120.500 0.075 0.000 2.120 9 R HA -0.106 4.234 4.340 0.000 0.000 0.234 9 R C 2.327 178.668 176.300 0.070 0.000 1.123 9 R CA 1.156 57.293 56.100 0.063 0.000 0.975 9 R CB -0.100 30.220 30.300 0.035 0.000 0.866 9 R HN 0.146 nan 8.270 nan 0.000 0.446 10 K N 0.345 120.792 120.400 0.078 0.000 2.057 10 K HA -0.159 4.161 4.320 0.000 0.000 0.206 10 K C 1.872 178.509 176.600 0.062 0.000 1.050 10 K CA 1.219 57.537 56.287 0.051 0.000 0.935 10 K CB -0.155 32.377 32.500 0.054 0.000 0.715 10 K HN 0.035 nan 8.250 nan 0.000 0.439 11 F N 1.003 120.961 119.950 0.014 0.000 2.095 11 F HA -0.150 4.377 4.527 -0.000 0.000 0.298 11 F C 1.984 177.830 175.800 0.078 0.000 1.104 11 F CA 2.095 60.130 58.000 0.059 0.000 1.232 11 F CB -0.658 38.366 39.000 0.040 0.000 0.987 11 F HN 0.127 nan 8.300 nan 0.000 0.475 12 G N 0.020 108.979 108.800 0.264 0.000 2.418 12 G HA2 -0.242 3.718 3.960 0.000 0.000 0.217 12 G HA3 -0.242 3.718 3.960 0.000 0.000 0.217 12 G C 1.780 176.687 174.900 0.012 0.000 1.158 12 G CA 0.711 45.900 45.100 0.149 0.000 0.771 12 G HN 0.308 nan 8.290 nan 0.000 0.545 13 R N -0.256 120.232 120.500 -0.020 0.000 2.096 13 R HA -0.048 4.292 4.340 0.000 0.000 0.235 13 R C 2.798 179.010 176.300 -0.147 0.000 1.127 13 R CA 1.658 57.717 56.100 -0.067 0.000 0.968 13 R CB -0.617 29.648 30.300 -0.058 0.000 0.861 13 R HN 0.296 nan 8.270 nan 0.000 0.440 14 T N 1.717 116.126 114.554 -0.243 0.000 2.777 14 T HA -0.102 4.248 4.350 0.000 0.000 0.266 14 T C 1.710 176.122 174.700 -0.481 0.000 1.040 14 T CA 0.827 62.652 62.100 -0.458 0.000 1.141 14 T CB -0.180 68.245 68.868 -0.739 0.000 0.868 14 T HN 0.068 nan 8.240 nan 0.000 0.444 15 L N 1.736 122.786 121.223 -0.288 0.000 2.012 15 L HA -0.008 4.332 4.340 0.000 0.000 0.210 15 L C 2.327 179.161 176.870 -0.061 0.000 1.073 15 L CA 1.910 56.718 54.840 -0.054 0.000 0.748 15 L CB -0.637 41.453 42.059 0.051 0.000 0.891 15 L HN 0.099 nan 8.230 nan 0.000 0.431 16 K N -0.366 119.996 120.400 -0.064 0.000 2.057 16 K HA -0.270 4.050 4.320 0.000 0.000 0.207 16 K C 2.330 178.888 176.600 -0.071 0.000 1.049 16 K CA 1.854 58.113 56.287 -0.047 0.000 0.931 16 K CB -0.214 32.264 32.500 -0.037 0.000 0.714 16 K HN 0.368 nan 8.250 nan 0.000 0.440 17 K N 0.742 121.074 120.400 -0.114 0.000 2.009 17 K HA -0.170 4.150 4.320 0.000 0.000 0.210 17 K C 2.047 178.575 176.600 -0.121 0.000 1.049 17 K CA 1.957 58.171 56.287 -0.123 0.000 0.929 17 K CB -0.172 32.228 32.500 -0.166 0.000 0.714 17 K HN 0.187 nan 8.250 nan 0.000 0.440 18 I N 0.539 121.012 120.570 -0.162 0.000 2.202 18 I HA -0.247 3.923 4.170 0.000 0.000 0.242 18 I C 2.819 178.902 176.117 -0.057 0.000 1.091 18 I CA 1.117 62.340 61.300 -0.128 0.000 1.368 18 I CB -0.307 37.587 38.000 -0.177 0.000 1.058 18 I HN 0.271 nan 8.210 nan 0.000 0.410 19 R N 0.963 121.443 120.500 -0.034 0.000 2.073 19 R HA -0.199 4.141 4.340 0.000 0.000 0.234 19 R C 2.416 178.707 176.300 -0.014 0.000 1.134 19 R CA 2.407 58.504 56.100 -0.006 0.000 0.952 19 R CB -0.477 29.829 30.300 0.010 0.000 0.850 19 R HN 0.482 nan 8.270 nan 0.000 0.433 20 T N -1.470 113.069 114.554 -0.025 0.000 2.821 20 T HA -0.138 4.212 4.350 0.000 0.000 0.267 20 T C 1.920 176.604 174.700 -0.026 0.000 1.046 20 T CA 1.206 63.292 62.100 -0.023 0.000 1.139 20 T CB -0.310 68.542 68.868 -0.026 0.000 0.871 20 T HN 0.384 nan 8.240 nan 0.000 0.454 21 Q N 1.105 120.883 119.800 -0.037 0.000 2.112 21 Q HA -0.091 4.249 4.340 0.000 0.000 0.206 21 Q C 2.192 178.177 176.000 -0.024 0.000 0.987 21 Q CA 1.545 57.327 55.803 -0.036 0.000 0.858 21 Q CB -0.221 28.487 28.738 -0.049 0.000 0.905 21 Q HN 0.565 nan 8.270 nan 0.000 0.420 22 K N -0.821 119.567 120.400 -0.020 0.000 2.487 22 K HA 0.053 4.373 4.320 0.000 0.000 0.192 22 K C 0.687 177.284 176.600 -0.006 0.000 1.027 22 K CA 0.447 56.728 56.287 -0.011 0.000 1.054 22 K CB 0.389 32.886 32.500 -0.005 0.000 0.824 22 K HN 0.371 nan 8.250 nan 0.000 0.510 23 G N 1.284 110.080 108.800 -0.007 0.000 2.176 23 G HA2 -0.226 3.734 3.960 0.000 0.000 0.252 23 G HA3 -0.226 3.734 3.960 0.000 0.000 0.252 23 G C -0.122 174.779 174.900 0.002 0.000 1.024 23 G CA -0.047 45.051 45.100 -0.003 0.000 0.755 23 G HN 0.136 nan 8.290 nan 0.000 0.507 24 V N 1.689 121.606 119.914 0.004 0.000 2.370 24 V HA 0.616 4.736 4.120 0.000 0.000 0.283 24 V C 1.069 177.171 176.094 0.012 0.000 1.023 24 V CA -0.155 62.151 62.300 0.011 0.000 0.857 24 V CB 1.459 33.291 31.823 0.015 0.000 0.985 24 V HN 0.861 nan 8.190 nan 0.000 0.443 25 S N 3.861 119.570 115.700 0.015 0.000 2.589 25 S HA 0.118 4.588 4.470 0.000 0.000 0.265 25 S C 0.912 175.527 174.600 0.025 0.000 1.342 25 S CA -0.297 57.913 58.200 0.017 0.000 1.005 25 S CB 0.692 63.902 63.200 0.017 0.000 0.909 25 S HN 0.707 nan 8.310 nan 0.000 0.555 26 Q N 0.119 119.936 119.800 0.027 0.000 2.124 26 Q HA -0.190 4.150 4.340 0.000 0.000 0.202 26 Q C 2.056 178.084 176.000 0.046 0.000 0.977 26 Q CA 1.762 57.588 55.803 0.038 0.000 0.850 26 Q CB -0.248 28.512 28.738 0.037 0.000 0.901 26 Q HN 0.890 nan 8.270 nan 0.000 0.429 27 E N 1.205 121.429 120.200 0.040 0.000 2.051 27 E HA -0.226 4.124 4.350 0.000 0.000 0.192 27 E C 1.739 178.363 176.600 0.040 0.000 0.991 27 E CA 1.421 57.847 56.400 0.043 0.000 0.799 27 E CB 0.014 29.735 29.700 0.035 0.000 0.748 27 E HN 0.345 nan 8.360 nan 0.000 0.449 28 E N -0.518 119.702 120.200 0.032 0.000 2.077 28 E HA -0.202 4.148 4.350 0.000 0.000 0.193 28 E C 2.049 178.669 176.600 0.033 0.000 0.989 28 E CA 1.092 57.509 56.400 0.029 0.000 0.800 28 E CB -0.189 29.525 29.700 0.022 0.000 0.746 28 E HN 0.289 nan 8.360 nan 0.000 0.452 29 L N 1.013 122.259 121.223 0.039 0.000 2.012 29 L HA -0.124 4.216 4.340 0.000 0.000 0.210 29 L C 2.286 179.188 176.870 0.054 0.000 1.073 29 L CA 2.270 57.138 54.840 0.047 0.000 0.748 29 L CB -0.937 41.155 42.059 0.056 0.000 0.891 29 L HN 0.191 nan 8.230 nan 0.000 0.431 30 A N -0.608 122.249 122.820 0.062 0.000 1.892 30 A HA -0.270 4.050 4.320 0.000 0.000 0.218 30 A C 2.020 179.624 177.584 0.034 0.000 1.188 30 A CA 2.115 54.190 52.037 0.064 0.000 0.631 30 A CB -1.002 18.049 19.000 0.084 0.000 0.822 30 A HN 0.561 nan 8.150 nan 0.000 0.447 31 D N 0.028 120.449 120.400 0.034 0.000 2.092 31 D HA -0.128 4.512 4.640 0.000 0.000 0.193 31 D C 1.953 178.262 176.300 0.015 0.000 0.994 31 D CA 1.304 55.317 54.000 0.022 0.000 0.828 31 D CB -0.443 40.371 40.800 0.024 0.000 0.963 31 D HN 0.469 nan 8.370 nan 0.000 0.450 32 L N 0.298 121.534 121.223 0.021 0.000 2.141 32 L HA -0.050 4.290 4.340 0.000 0.000 0.209 32 L C 2.233 179.114 176.870 0.019 0.000 1.094 32 L CA 0.968 55.820 54.840 0.019 0.000 0.763 32 L CB -0.265 41.807 42.059 0.022 0.000 0.908 32 L HN -0.030 nan 8.230 nan 0.000 0.437 33 A N -0.469 122.365 122.820 0.023 0.000 2.238 33 A HA 0.311 4.631 4.320 0.000 0.000 0.210 33 A C 1.625 179.206 177.584 -0.005 0.000 1.179 33 A CA 0.594 52.645 52.037 0.024 0.000 0.827 33 A CB -0.302 18.727 19.000 0.048 0.000 0.856 33 A HN 0.456 nan 8.150 nan 0.000 0.488 34 G N -0.652 108.134 108.800 -0.023 0.000 2.272 34 G HA2 -0.201 3.760 3.960 0.000 0.000 0.280 34 G HA3 -0.201 3.760 3.960 0.000 0.000 0.280 34 G C -0.155 174.660 174.900 -0.140 0.000 1.067 34 G CA 0.726 45.785 45.100 -0.068 0.000 0.902 34 G HN 0.506 nan 8.290 nan 0.000 0.500 35 L N -1.666 119.481 121.223 -0.127 0.000 2.303 35 L HA 0.614 4.955 4.340 0.000 0.000 0.256 35 L C 0.420 177.199 176.870 -0.153 0.000 1.034 35 L CA -1.534 53.186 54.840 -0.199 0.000 0.832 35 L CB 1.539 43.577 42.059 -0.036 0.000 1.403 35 L HN 0.250 nan 8.230 nan 0.000 0.419 36 H N -0.055 119.049 119.070 0.057 0.000 2.562 36 H HA 0.224 4.780 4.556 0.000 0.000 0.352 36 H C 0.501 175.903 175.328 0.124 0.000 1.125 36 H CA -0.384 55.712 56.048 0.079 0.000 1.379 36 H CB 1.480 31.284 29.762 0.069 0.000 1.464 36 H HN 0.413 nan 8.280 nan 0.000 0.563 37 R N 1.125 121.755 120.500 0.217 0.000 2.105 37 R HA -0.176 4.164 4.340 0.000 0.000 0.239 37 R C 1.611 177.995 176.300 0.140 0.000 1.135 37 R CA 2.117 58.303 56.100 0.143 0.000 0.967 37 R CB -0.419 29.938 30.300 0.096 0.000 0.861 37 R HN 0.877 nan 8.270 nan 0.000 0.442 38 T N -1.934 112.710 114.554 0.151 0.000 2.788 38 T HA -0.224 4.126 4.350 0.000 0.000 0.268 38 T C 1.814 176.600 174.700 0.143 0.000 1.044 38 T CA 1.352 63.521 62.100 0.115 0.000 1.139 38 T CB -0.676 68.243 68.868 0.085 0.000 0.867 38 T HN 0.434 nan 8.240 nan 0.000 0.454 39 Y N 1.969 122.326 120.300 0.096 0.000 2.200 39 Y HA 0.027 4.578 4.550 0.001 0.000 0.290 39 Y C 2.143 178.083 175.900 0.065 0.000 1.137 39 Y CA 0.722 58.869 58.100 0.078 0.000 1.163 39 Y CB -0.337 38.176 38.460 0.090 0.000 0.988 39 Y HN 0.055 nan 8.280 nan 0.000 0.518 40 I N -0.358 120.282 120.570 0.116 0.000 2.163 40 I HA -0.333 3.837 4.170 0.000 0.000 0.243 40 I C 2.714 178.810 176.117 -0.035 0.000 1.085 40 I CA 1.935 63.253 61.300 0.029 0.000 1.347 40 I CB -1.714 36.345 38.000 0.098 0.000 1.044 40 I HN 0.324 nan 8.210 nan 0.000 0.408 41 S N 0.344 116.042 115.700 -0.003 0.000 2.356 41 S HA -0.219 4.251 4.470 0.000 0.000 0.223 41 S C 1.912 176.485 174.600 -0.044 0.000 1.032 41 S CA 1.632 59.826 58.200 -0.009 0.000 1.005 41 S CB -0.120 63.087 63.200 0.011 0.000 0.867 41 S HN 0.471 nan 8.310 nan 0.000 0.449 42 E N -0.003 120.148 120.200 -0.082 0.000 2.058 42 E HA -0.115 4.235 4.350 0.000 0.000 0.194 42 E C 2.153 178.663 176.600 -0.151 0.000 0.997 42 E CA 1.557 57.891 56.400 -0.110 0.000 0.801 42 E CB -0.240 29.386 29.700 -0.124 0.000 0.746 42 E HN 0.385 nan 8.360 nan 0.000 0.450 43 V N 1.430 121.187 119.914 -0.262 0.000 2.295 43 V HA -0.266 3.854 4.120 0.000 0.000 0.246 43 V C 2.043 178.137 176.094 0.001 0.000 1.049 43 V CA 1.924 64.118 62.300 -0.178 0.000 1.024 43 V CB -0.463 31.227 31.823 -0.221 0.000 0.648 43 V HN 0.253 nan 8.190 nan 0.000 0.447 44 E N 0.295 120.497 120.200 0.002 0.000 2.153 44 E HA -0.222 4.128 4.350 0.000 0.000 0.194 44 E C 2.243 178.857 176.600 0.022 0.000 0.988 44 E CA 1.218 57.638 56.400 0.034 0.000 0.811 44 E CB -0.148 29.561 29.700 0.016 0.000 0.746 44 E HN 0.685 nan 8.360 nan 0.000 0.466 45 R N -0.350 120.151 120.500 0.002 0.000 2.310 45 R HA 0.117 4.457 4.340 0.000 0.000 0.202 45 R C 1.081 177.386 176.300 0.008 0.000 0.933 45 R CA 0.757 56.858 56.100 0.003 0.000 1.054 45 R CB 0.200 30.497 30.300 -0.004 0.000 0.985 45 R HN 0.105 nan 8.270 nan 0.000 0.489 46 G N 1.145 109.953 108.800 0.014 0.000 2.132 46 G HA2 -0.197 3.763 3.960 0.000 0.000 0.234 46 G HA3 -0.197 3.763 3.960 0.000 0.000 0.234 46 G C -0.084 174.813 174.900 -0.004 0.000 0.989 46 G CA 0.226 45.338 45.100 0.019 0.000 0.676 46 G HN 0.414 nan 8.290 nan 0.000 0.522 47 D N -0.213 120.172 120.400 -0.025 0.000 2.339 47 D HA 0.136 4.777 4.640 0.000 0.000 0.217 47 D C 1.116 177.392 176.300 -0.040 0.000 1.050 47 D CA 0.431 54.415 54.000 -0.026 0.000 0.856 47 D CB 0.293 41.078 40.800 -0.024 0.000 0.922 47 D HN 0.325 nan 8.370 nan 0.000 0.518 48 R N 0.884 121.342 120.500 -0.070 0.000 2.561 48 R HA 0.251 4.591 4.340 0.000 0.000 0.297 48 R C -0.544 175.705 176.300 -0.084 0.000 0.969 48 R CA -0.733 55.320 56.100 -0.078 0.000 0.879 48 R CB 0.803 31.001 30.300 -0.169 0.000 1.178 48 R HN -0.179 nan 8.270 nan 0.000 0.445 49 N N 3.216 121.886 118.700 -0.050 0.000 2.739 49 N HA 0.062 4.802 4.740 0.000 0.000 0.266 49 N C -0.163 175.298 175.510 -0.081 0.000 1.168 49 N CA -0.115 52.895 53.050 -0.067 0.000 1.055 49 N CB -0.153 38.317 38.487 -0.030 0.000 1.393 49 N HN 0.654 nan 8.380 nan 0.000 0.514 50 I N 2.092 122.554 120.570 -0.181 0.000 2.683 50 I HA -0.040 4.130 4.170 0.000 0.000 0.286 50 I C 0.513 176.565 176.117 -0.108 0.000 1.175 50 I CA -0.081 61.129 61.300 -0.151 0.000 1.429 50 I CB 0.370 38.151 38.000 -0.365 0.000 1.371 50 I HN 0.526 nan 8.210 nan 0.000 0.569 51 S N 6.664 122.355 115.700 -0.014 0.000 2.579 51 S HA 0.013 4.483 4.470 0.000 0.000 0.275 51 S C 0.948 175.539 174.600 -0.015 0.000 1.345 51 S CA -0.673 57.518 58.200 -0.016 0.000 1.031 51 S CB 1.439 64.637 63.200 -0.004 0.000 0.892 51 S HN 0.768 nan 8.310 nan 0.000 0.529 52 L N 2.343 123.561 121.223 -0.010 0.000 2.051 52 L HA -0.115 4.225 4.340 0.000 0.000 0.214 52 L C 2.069 178.962 176.870 0.039 0.000 1.076 52 L CA 1.758 56.606 54.840 0.013 0.000 0.758 52 L CB -0.911 41.146 42.059 -0.004 0.000 0.890 52 L HN 0.889 nan 8.230 nan 0.000 0.433 53 I N -0.146 120.428 120.570 0.007 0.000 2.163 53 I HA -0.323 3.847 4.170 0.000 0.000 0.243 53 I C 2.014 178.161 176.117 0.051 0.000 1.085 53 I CA 1.500 62.800 61.300 -0.001 0.000 1.347 53 I CB -0.542 37.433 38.000 -0.042 0.000 1.044 53 I HN 0.390 nan 8.210 nan 0.000 0.408 54 N N 0.631 119.356 118.700 0.042 0.000 2.354 54 N HA -0.015 4.726 4.740 0.000 0.000 0.179 54 N C 1.885 177.458 175.510 0.106 0.000 1.021 54 N CA 1.028 54.124 53.050 0.076 0.000 0.887 54 N CB -0.177 38.374 38.487 0.107 0.000 0.974 54 N HN 0.349 nan 8.380 nan 0.000 0.437 55 I N 0.312 120.931 120.570 0.081 0.000 2.163 55 I HA -0.318 3.852 4.170 0.000 0.000 0.243 55 I C 2.324 178.503 176.117 0.104 0.000 1.085 55 I CA 1.322 62.677 61.300 0.092 0.000 1.347 55 I CB -0.316 37.758 38.000 0.124 0.000 1.044 55 I HN 0.221 nan 8.210 nan 0.000 0.408 56 H N 1.318 120.407 119.070 0.032 0.000 2.321 56 H HA -0.169 4.388 4.556 0.000 0.000 0.300 56 H C 2.253 177.596 175.328 0.025 0.000 1.087 56 H CA 1.881 57.946 56.048 0.028 0.000 1.319 56 H CB 0.145 29.915 29.762 0.014 0.000 1.379 56 H HN 0.123 nan 8.280 nan 0.000 0.501 57 K N -0.047 120.479 120.400 0.209 0.000 2.057 57 K HA -0.109 4.211 4.320 0.000 0.000 0.207 57 K C 2.262 178.900 176.600 0.063 0.000 1.049 57 K CA 1.673 58.041 56.287 0.135 0.000 0.931 57 K CB -0.014 32.541 32.500 0.091 0.000 0.714 57 K HN 0.349 nan 8.250 nan 0.000 0.440 58 I N 0.591 121.201 120.570 0.066 0.000 2.252 58 I HA -0.328 3.842 4.170 0.000 0.000 0.245 58 I C 2.346 178.477 176.117 0.023 0.000 1.102 58 I CA 0.884 62.218 61.300 0.058 0.000 1.385 58 I CB -0.262 37.790 38.000 0.087 0.000 1.064 58 I HN 0.269 nan 8.210 nan 0.000 0.414 59 C N 0.652 119.942 119.300 -0.017 0.000 2.429 59 C HA -0.123 4.337 4.460 0.000 0.000 0.277 59 C C 3.184 178.153 174.990 -0.036 0.000 1.262 59 C CA 0.925 59.933 59.018 -0.016 0.000 1.733 59 C CB -1.211 26.509 27.740 -0.033 0.000 2.010 59 C HN 0.595 nan 8.230 nan 0.000 0.483 60 A N 0.612 123.374 122.820 -0.096 0.000 1.902 60 A HA 0.040 4.361 4.320 0.000 0.000 0.217 60 A C 2.373 179.946 177.584 -0.018 0.000 1.181 60 A CA 2.099 54.086 52.037 -0.083 0.000 0.623 60 A CB -0.928 18.006 19.000 -0.111 0.000 0.818 60 A HN 0.583 nan 8.150 nan 0.000 0.443 61 A N -0.344 122.478 122.820 0.003 0.000 1.940 61 A HA -0.045 4.275 4.320 0.000 0.000 0.219 61 A C 1.925 179.521 177.584 0.020 0.000 1.176 61 A CA 1.514 53.562 52.037 0.019 0.000 0.631 61 A CB -0.540 18.478 19.000 0.031 0.000 0.814 61 A HN 0.481 nan 8.150 nan 0.000 0.446 62 L N -0.793 120.446 121.223 0.026 0.000 2.612 62 L HA 0.041 4.381 4.340 0.000 0.000 0.230 62 L C 0.439 177.323 176.870 0.023 0.000 1.140 62 L CA 0.359 55.217 54.840 0.031 0.000 0.896 62 L CB -0.385 41.705 42.059 0.053 0.000 1.065 62 L HN 0.435 nan 8.230 nan 0.000 0.447 63 D N 1.274 121.682 120.400 0.012 0.000 2.689 63 D HA -0.254 4.386 4.640 0.000 0.000 0.237 63 D C -0.403 175.905 176.300 0.014 0.000 1.148 63 D CA 0.677 54.682 54.000 0.007 0.000 0.656 63 D CB -0.801 40.004 40.800 0.008 0.000 1.050 63 D HN 0.333 nan 8.370 nan 0.000 0.426 64 I N -0.456 120.127 120.570 0.021 0.000 2.619 64 I HA 0.498 4.668 4.170 0.000 0.000 0.292 64 I C -2.386 173.757 176.117 0.042 0.000 1.100 64 I CA -2.450 58.874 61.300 0.042 0.000 1.043 64 I CB 1.977 40.019 38.000 0.071 0.000 1.239 64 I HN -0.221 nan 8.210 nan 0.000 0.420 65 P HA 0.181 nan 4.420 nan 0.000 0.271 65 P C 0.123 177.497 177.300 0.122 0.000 1.218 65 P CA -0.153 62.979 63.100 0.052 0.000 0.780 65 P CB 1.019 32.751 31.700 0.053 0.000 0.901 66 A N 2.610 125.503 122.820 0.122 0.000 1.940 66 A HA -0.210 4.111 4.320 0.000 0.000 0.219 66 A C 2.162 179.966 177.584 0.365 0.000 1.176 66 A CA 2.330 54.522 52.037 0.258 0.000 0.631 66 A CB -1.753 17.368 19.000 0.201 0.000 0.814 66 A HN 0.632 nan 8.150 nan 0.000 0.446 67 S N -0.733 115.088 115.700 0.203 0.000 2.370 67 S HA -0.182 4.288 4.470 0.000 0.000 0.226 67 S C 1.827 176.557 174.600 0.216 0.000 1.033 67 S CA 2.034 60.345 58.200 0.185 0.000 1.011 67 S CB -1.271 61.985 63.200 0.094 0.000 0.852 67 S HN 0.512 nan 8.310 nan 0.000 0.457 68 T N 1.472 116.130 114.554 0.172 0.000 2.777 68 T HA 0.066 4.416 4.350 0.000 0.000 0.266 68 T C 1.267 176.044 174.700 0.128 0.000 1.040 68 T CA 1.192 63.364 62.100 0.120 0.000 1.141 68 T CB -0.595 68.318 68.868 0.074 0.000 0.868 68 T HN 0.463 nan 8.240 nan 0.000 0.444 69 F N 1.014 120.985 119.950 0.036 0.000 2.069 69 F HA -0.143 4.384 4.527 0.000 0.000 0.298 69 F C 1.765 177.483 175.800 -0.137 0.000 1.113 69 F CA 1.479 59.429 58.000 -0.084 0.000 1.214 69 F CB -0.364 38.570 39.000 -0.111 0.000 0.978 69 F HN 0.094 nan 8.300 nan 0.000 0.474 70 F N 0.225 120.375 119.950 0.333 0.000 2.186 70 F HA -0.105 4.422 4.527 0.000 0.000 0.299 70 F C 2.646 178.489 175.800 0.071 0.000 1.090 70 F CA 1.562 59.700 58.000 0.229 0.000 1.307 70 F CB -0.647 38.480 39.000 0.213 0.000 1.019 70 F HN -0.149 nan 8.300 nan 0.000 0.489 71 R N 0.979 121.593 120.500 0.191 0.000 2.083 71 R HA -0.184 4.156 4.340 0.000 0.000 0.237 71 R C 2.098 178.395 176.300 -0.006 0.000 1.137 71 R CA 1.681 57.831 56.100 0.083 0.000 0.951 71 R CB -0.168 30.170 30.300 0.063 0.000 0.851 71 R HN 0.196 nan 8.270 nan 0.000 0.434 72 K N 0.096 120.446 120.400 -0.084 0.000 2.057 72 K HA -0.193 4.128 4.320 0.000 0.000 0.207 72 K C 2.148 178.625 176.600 -0.203 0.000 1.049 72 K CA 1.881 58.064 56.287 -0.173 0.000 0.931 72 K CB -0.184 32.149 32.500 -0.279 0.000 0.714 72 K HN 0.262 nan 8.250 nan 0.000 0.440 73 M N 1.238 120.687 119.600 -0.252 0.000 2.117 73 M HA -0.199 4.281 4.480 0.000 0.000 0.262 73 M C 1.501 177.761 176.300 -0.066 0.000 1.065 73 M CA 1.740 56.916 55.300 -0.207 0.000 1.114 73 M CB 0.106 32.572 32.600 -0.224 0.000 1.361 73 M HN 0.053 nan 8.290 nan 0.000 0.408 74 E N 0.016 120.215 120.200 -0.001 0.000 2.204 74 E HA -0.187 4.163 4.350 0.000 0.000 0.194 74 E C 1.603 178.204 176.600 0.003 0.000 0.989 74 E CA 1.273 57.693 56.400 0.032 0.000 0.824 74 E CB -0.048 29.694 29.700 0.071 0.000 0.756 74 E HN 0.647 nan 8.360 nan 0.000 0.477 75 E N 0.565 120.752 120.200 -0.022 0.000 2.427 75 E HA -0.129 4.221 4.350 0.000 0.000 0.196 75 E C 1.714 178.291 176.600 -0.038 0.000 1.028 75 E CA 0.134 56.517 56.400 -0.029 0.000 0.864 75 E CB 0.130 29.806 29.700 -0.039 0.000 0.813 75 E HN 0.267 nan 8.360 nan 0.000 0.514 76 E N 0.676 120.847 120.200 -0.050 0.000 2.031 76 E HA -0.181 4.169 4.350 0.000 0.000 0.193 76 E C 0.736 177.319 176.600 -0.028 0.000 0.994 76 E CA 1.450 57.821 56.400 -0.050 0.000 0.800 76 E CB 0.183 29.845 29.700 -0.062 0.000 0.752 76 E HN 0.266 nan 8.360 nan 0.000 0.447 77 N N 0.000 118.691 118.700 -0.016 0.000 0.000 77 N HA 0.000 4.740 4.740 0.000 0.000 0.000 77 N CA 0.000 nan 53.050 nan 0.000 0.000 77 N CB 0.000 nan 38.487 nan 0.000 0.000 77 N HN 0.000 nan 8.380 nan 0.000 0.000