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 1rp3_1_H DATA FIRST_RESID 1 DATA SEQUENCE MVNRIELSRL IGLLLETEKR KXXXXXXXXX XXXXDKVTLS KIAQELSKNX DATA SEQUENCE XXXXDLEKKV KELKEKIEKG EYEVSDEKVV KGLIEFFT 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 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 2 V N 2.533 122.446 119.914 -0.002 0.000 2.450 2 V HA 0.515 4.635 4.120 -0.000 0.000 0.281 2 V C 0.295 176.388 176.094 -0.002 0.000 1.019 2 V CA 0.214 62.513 62.300 -0.002 0.000 1.062 2 V CB -0.133 31.688 31.823 -0.002 0.000 0.979 2 V HN 1.114 nan 8.190 nan 0.000 0.477 3 N N 4.987 123.685 118.700 -0.002 0.000 2.448 3 N HA 0.063 4.803 4.740 -0.000 0.000 0.250 3 N C 1.206 176.715 175.510 -0.002 0.000 1.136 3 N CA 0.143 53.192 53.050 -0.002 0.000 0.953 3 N CB 0.440 38.926 38.487 -0.002 0.000 1.251 3 N HN 0.822 nan 8.380 nan 0.000 0.502 4 R N 4.032 124.531 120.500 -0.002 0.000 2.091 4 R HA -0.100 4.240 4.340 -0.000 0.000 0.238 4 R C 1.372 177.670 176.300 -0.002 0.000 1.136 4 R CA 1.238 57.337 56.100 -0.002 0.000 0.959 4 R CB -0.002 30.297 30.300 -0.002 0.000 0.856 4 R HN 0.587 nan 8.270 nan 0.000 0.437 5 I N 0.567 121.136 120.570 -0.002 0.000 2.252 5 I HA -0.207 3.963 4.170 -0.000 0.000 0.245 5 I C 2.457 178.573 176.117 -0.002 0.000 1.102 5 I CA 1.308 62.608 61.300 -0.002 0.000 1.385 5 I CB -0.354 37.645 38.000 -0.001 0.000 1.064 5 I HN 0.259 nan 8.210 nan 0.000 0.414 6 E N 1.718 121.917 120.200 -0.002 0.000 2.077 6 E HA -0.196 4.154 4.350 -0.000 0.000 0.193 6 E C 2.152 178.751 176.600 -0.002 0.000 0.989 6 E CA 1.492 57.891 56.400 -0.002 0.000 0.800 6 E CB -0.355 29.344 29.700 -0.002 0.000 0.746 6 E HN 0.393 nan 8.360 nan 0.000 0.452 7 L N -0.046 121.176 121.223 -0.002 0.000 2.046 7 L HA -0.182 4.158 4.340 -0.000 0.000 0.208 7 L C 2.668 179.536 176.870 -0.003 0.000 1.077 7 L CA 1.442 56.281 54.840 -0.003 0.000 0.747 7 L CB -0.629 41.428 42.059 -0.003 0.000 0.896 7 L HN 0.180 nan 8.230 nan 0.000 0.432 8 S N -0.454 115.245 115.700 -0.002 0.000 2.370 8 S HA -0.257 4.213 4.470 -0.000 0.000 0.226 8 S C 2.184 176.782 174.600 -0.002 0.000 1.033 8 S CA 1.580 59.779 58.200 -0.002 0.000 1.011 8 S CB -0.155 63.044 63.200 -0.002 0.000 0.852 8 S HN 0.309 nan 8.310 nan 0.000 0.457 9 R N 0.260 120.759 120.500 -0.002 0.000 2.070 9 R HA 0.008 4.348 4.340 -0.000 0.000 0.233 9 R C 2.361 178.660 176.300 -0.002 0.000 1.137 9 R CA 1.573 57.672 56.100 -0.002 0.000 0.945 9 R CB -0.452 29.848 30.300 -0.001 0.000 0.845 9 R HN 0.422 nan 8.270 nan 0.000 0.430 10 L N 0.695 121.917 121.223 -0.002 0.000 2.079 10 L HA -0.230 4.110 4.340 -0.000 0.000 0.210 10 L C 2.447 179.315 176.870 -0.002 0.000 1.081 10 L CA 0.838 55.677 54.840 -0.002 0.000 0.752 10 L CB -0.448 41.609 42.059 -0.002 0.000 0.896 10 L HN 0.277 nan 8.230 nan 0.000 0.433 11 I N 0.336 120.904 120.570 -0.002 0.000 2.142 11 I HA -0.177 3.993 4.170 -0.000 0.000 0.240 11 I C 2.695 178.810 176.117 -0.002 0.000 1.078 11 I CA 1.843 63.141 61.300 -0.003 0.000 1.343 11 I CB -1.883 36.115 38.000 -0.003 0.000 1.046 11 I HN 0.232 nan 8.210 nan 0.000 0.405 12 G N 0.897 109.696 108.800 -0.002 0.000 2.432 12 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.219 12 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.219 12 G C 1.704 176.602 174.900 -0.002 0.000 1.135 12 G CA 0.134 45.233 45.100 -0.002 0.000 0.767 12 G HN 0.253 nan 8.290 nan 0.000 0.550 13 L N 0.136 121.358 121.223 -0.002 0.000 2.093 13 L HA 0.134 4.474 4.340 -0.000 0.000 0.208 13 L C 2.624 179.493 176.870 -0.002 0.000 1.085 13 L CA 1.343 56.182 54.840 -0.002 0.000 0.755 13 L CB -0.575 41.483 42.059 -0.002 0.000 0.904 13 L HN 0.296 nan 8.230 nan 0.000 0.435 14 L N -1.093 120.128 121.223 -0.002 0.000 2.072 14 L HA -0.186 4.154 4.340 -0.000 0.000 0.205 14 L C 2.116 178.985 176.870 -0.002 0.000 1.079 14 L CA 0.688 55.527 54.840 -0.002 0.000 0.752 14 L CB -0.012 42.046 42.059 -0.002 0.000 0.906 14 L HN 0.187 nan 8.230 nan 0.000 0.436 15 L N 0.312 121.533 121.223 -0.002 0.000 2.552 15 L HA -0.026 4.314 4.340 -0.000 0.000 0.227 15 L C 2.697 179.566 176.870 -0.002 0.000 1.146 15 L CA 1.638 56.477 54.840 -0.002 0.000 0.858 15 L CB -1.264 40.794 42.059 -0.002 0.000 0.969 15 L HN 0.355 nan 8.230 nan 0.000 0.451 16 E N -1.004 119.196 120.200 -0.001 0.000 2.230 16 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 16 E C 2.134 178.734 176.600 -0.001 0.000 0.987 16 E CA 1.142 57.541 56.400 -0.001 0.000 0.841 16 E CB -1.150 28.550 29.700 -0.001 0.000 0.783 16 E HN 0.575 nan 8.360 nan 0.000 0.481 17 T N 0.298 114.851 114.554 -0.001 0.000 2.737 17 T HA -0.041 4.309 4.350 -0.000 0.000 0.269 17 T C 2.221 176.921 174.700 -0.001 0.000 1.040 17 T CA 3.007 65.106 62.100 -0.001 0.000 1.142 17 T CB -0.813 68.054 68.868 -0.001 0.000 0.861 17 T HN 0.656 nan 8.240 nan 0.000 0.456 18 E N 0.749 120.949 120.200 -0.001 0.000 2.396 18 E HA 0.066 4.416 4.350 -0.000 0.000 0.200 18 E C 2.177 178.777 176.600 -0.001 0.000 1.023 18 E CA 1.978 58.377 56.400 -0.001 0.000 0.857 18 E CB -1.358 28.341 29.700 -0.001 0.000 0.775 18 E HN 0.920 nan 8.360 nan 0.000 0.525 19 K N -0.437 119.962 120.400 -0.001 0.000 2.361 19 K HA 0.340 4.660 4.320 -0.000 0.000 0.196 19 K C 2.519 179.119 176.600 -0.001 0.000 1.039 19 K CA 1.218 57.504 56.287 -0.001 0.000 1.001 19 K CB -0.851 31.649 32.500 -0.001 0.000 0.795 19 K HN 0.616 nan 8.250 nan 0.000 0.495 20 R N 0.957 121.457 120.500 -0.001 0.000 2.075 20 R HA 0.167 4.507 4.340 -0.000 0.000 0.232 20 R C 2.169 178.468 176.300 -0.001 0.000 1.126 20 R CA 1.757 57.856 56.100 -0.001 0.000 0.963 20 R CB -1.341 28.959 30.300 -0.001 0.000 0.858 20 R HN 0.783 nan 8.270 nan 0.000 0.435 36 K N 1.335 121.734 120.400 -0.001 0.000 2.526 36 K HA 1.007 5.327 4.320 -0.000 0.000 0.256 36 K C 1.879 178.479 176.600 -0.001 0.000 1.035 36 K CA 0.662 56.948 56.287 -0.001 0.000 1.011 36 K CB -0.518 31.982 32.500 -0.001 0.000 1.343 36 K HN 1.612 nan 8.250 nan 0.000 0.510 37 V N -1.977 117.936 119.914 -0.001 0.000 0.481 37 V HA -0.401 3.719 4.120 -0.000 0.000 0.092 37 V C 2.067 178.161 176.094 -0.001 0.000 2.400 37 V CA 3.779 66.078 62.300 -0.001 0.000 3.646 37 V CB -2.553 29.269 31.823 -0.001 0.000 0.927 37 V HN 0.965 nan 8.190 nan 0.000 0.973 38 T N -0.263 114.290 114.554 -0.001 0.000 2.770 38 T HA -0.006 4.344 4.350 -0.000 0.000 0.263 38 T C 1.768 176.466 174.700 -0.002 0.000 1.039 38 T CA 1.972 64.071 62.100 -0.002 0.000 1.142 38 T CB -0.088 68.779 68.868 -0.002 0.000 0.868 38 T HN 0.979 nan 8.240 nan 0.000 0.435 39 L N 2.128 123.350 121.223 -0.002 0.000 2.042 39 L HA -0.120 4.220 4.340 -0.000 0.000 0.210 39 L C 2.545 179.414 176.870 -0.003 0.000 1.076 39 L CA 2.093 56.931 54.840 -0.003 0.000 0.749 39 L CB -0.894 41.164 42.059 -0.003 0.000 0.893 39 L HN 0.341 nan 8.230 nan 0.000 0.432 40 S N -1.380 114.318 115.700 -0.002 0.000 2.447 40 S HA -0.105 4.365 4.470 -0.000 0.000 0.233 40 S C 2.157 176.756 174.600 -0.002 0.000 1.006 40 S CA 1.041 59.240 58.200 -0.002 0.000 0.957 40 S CB -0.733 62.466 63.200 -0.001 0.000 0.773 40 S HN 0.521 nan 8.310 nan 0.000 0.507 41 K N 1.800 122.199 120.400 -0.002 0.000 2.116 41 K HA 0.320 4.640 4.320 -0.000 0.000 0.203 41 K C 1.928 178.526 176.600 -0.002 0.000 1.052 41 K CA 1.182 57.468 56.287 -0.002 0.000 0.952 41 K CB -1.162 31.337 32.500 -0.002 0.000 0.729 41 K HN 0.591 nan 8.250 nan 0.000 0.446 42 I N 0.742 121.310 120.570 -0.003 0.000 2.252 42 I HA -0.190 3.980 4.170 -0.000 0.000 0.245 42 I C 3.026 179.141 176.117 -0.004 0.000 1.102 42 I CA 1.136 62.434 61.300 -0.003 0.000 1.385 42 I CB -0.294 37.703 38.000 -0.004 0.000 1.064 42 I HN 0.374 nan 8.210 nan 0.000 0.414 43 A N 0.357 123.175 122.820 -0.004 0.000 1.877 43 A HA -0.293 4.027 4.320 -0.000 0.000 0.216 43 A C 2.261 179.843 177.584 -0.003 0.000 1.186 43 A CA 2.028 54.063 52.037 -0.004 0.000 0.620 43 A CB -0.677 18.320 19.000 -0.004 0.000 0.822 43 A HN 0.419 nan 8.150 nan 0.000 0.443 44 Q N -0.065 119.733 119.800 -0.003 0.000 2.084 44 Q HA -0.212 4.128 4.340 -0.000 0.000 0.202 44 Q C 1.881 177.880 176.000 -0.002 0.000 0.978 44 Q CA 2.340 58.142 55.803 -0.002 0.000 0.844 44 Q CB -0.324 28.413 28.738 -0.002 0.000 0.898 44 Q HN 0.657 nan 8.270 nan 0.000 0.426 45 E N -0.450 119.749 120.200 -0.002 0.000 2.150 45 E HA -0.089 4.261 4.350 -0.000 0.000 0.193 45 E C 1.709 178.307 176.600 -0.003 0.000 0.985 45 E CA 1.068 57.467 56.400 -0.002 0.000 0.814 45 E CB -0.265 29.433 29.700 -0.003 0.000 0.752 45 E HN 0.515 nan 8.360 nan 0.000 0.466 46 L N -0.246 120.975 121.223 -0.003 0.000 2.240 46 L HA 0.016 4.356 4.340 -0.000 0.000 0.211 46 L C 2.289 179.157 176.870 -0.004 0.000 1.106 46 L CA 1.037 55.875 54.840 -0.004 0.000 0.793 46 L CB -0.416 41.640 42.059 -0.005 0.000 0.927 46 L HN 0.193 nan 8.230 nan 0.000 0.446 47 S N 0.334 116.033 115.700 -0.003 0.000 2.786 47 S HA 0.076 4.546 4.470 -0.000 0.000 0.223 47 S C 2.075 176.674 174.600 -0.002 0.000 0.956 47 S CA 0.887 59.085 58.200 -0.003 0.000 0.961 47 S CB -0.510 62.688 63.200 -0.002 0.000 0.784 47 S HN 0.306 nan 8.310 nan 0.000 0.519 48 K N 0.169 120.568 120.400 -0.002 0.000 2.034 48 K HA -0.026 4.294 4.320 -0.000 0.000 0.214 48 K C 1.022 177.621 176.600 -0.001 0.000 1.051 48 K CA 2.018 58.304 56.287 -0.002 0.000 0.931 48 K CB -1.825 30.674 32.500 -0.002 0.000 0.715 48 K HN 1.109 nan 8.250 nan 0.000 0.446 56 L N 0.632 121.852 121.223 -0.006 0.000 2.013 56 L HA 0.294 4.634 4.340 -0.000 0.000 0.212 56 L C 2.963 179.825 176.870 -0.013 0.000 1.073 56 L CA 4.246 59.081 54.840 -0.009 0.000 0.753 56 L CB -2.143 39.911 42.059 -0.008 0.000 0.890 56 L HN 0.963 nan 8.230 nan 0.000 0.432 57 E N 0.159 120.352 120.200 -0.011 0.000 2.038 57 E HA -0.241 4.109 4.350 -0.000 0.000 0.195 57 E C 2.536 179.127 176.600 -0.014 0.000 1.000 57 E CA 3.300 59.692 56.400 -0.013 0.000 0.803 57 E CB -1.186 28.509 29.700 -0.010 0.000 0.750 57 E HN 0.959 nan 8.360 nan 0.000 0.448 58 K N 0.857 121.251 120.400 -0.011 0.000 2.097 58 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 58 K C 2.203 178.794 176.600 -0.015 0.000 1.050 58 K CA 1.836 58.116 56.287 -0.011 0.000 0.938 58 K CB -0.552 31.944 32.500 -0.006 0.000 0.718 58 K HN 0.503 nan 8.250 nan 0.000 0.442 59 K N 0.101 120.492 120.400 -0.015 0.000 2.026 59 K HA -0.049 4.271 4.320 -0.000 0.000 0.208 59 K C 2.346 178.925 176.600 -0.036 0.000 1.048 59 K CA 1.450 57.725 56.287 -0.019 0.000 0.929 59 K CB -0.666 31.826 32.500 -0.014 0.000 0.713 59 K HN 0.190 nan 8.250 nan 0.000 0.439 60 V N 0.896 120.788 119.914 -0.036 0.000 2.295 60 V HA -0.266 3.854 4.120 -0.000 0.000 0.246 60 V C 2.425 178.488 176.094 -0.052 0.000 1.049 60 V CA 3.080 65.351 62.300 -0.048 0.000 1.024 60 V CB -1.583 30.217 31.823 -0.038 0.000 0.648 60 V HN 0.454 nan 8.190 nan 0.000 0.447 61 K N 0.098 120.475 120.400 -0.038 0.000 2.057 61 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 61 K C 2.246 178.824 176.600 -0.037 0.000 1.049 61 K CA 2.497 58.764 56.287 -0.034 0.000 0.931 61 K CB -1.379 31.107 32.500 -0.023 0.000 0.714 61 K HN 0.975 nan 8.250 nan 0.000 0.440 62 E N 0.605 120.785 120.200 -0.034 0.000 2.106 62 E HA 0.037 4.387 4.350 -0.000 0.000 0.192 62 E C 2.133 178.701 176.600 -0.052 0.000 0.984 62 E CA 1.329 57.711 56.400 -0.029 0.000 0.806 62 E CB -0.533 29.158 29.700 -0.015 0.000 0.750 62 E HN 0.349 nan 8.360 nan 0.000 0.458 63 L N 0.466 121.635 121.223 -0.090 0.000 2.093 63 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 63 L C 2.548 179.304 176.870 -0.191 0.000 1.085 63 L CA 2.245 56.972 54.840 -0.188 0.000 0.755 63 L CB -0.379 41.539 42.059 -0.234 0.000 0.904 63 L HN 0.378 nan 8.230 nan 0.000 0.435 64 K N -0.159 120.168 120.400 -0.123 0.000 2.057 64 K HA -0.207 4.113 4.320 -0.000 0.000 0.207 64 K C 2.179 178.740 176.600 -0.065 0.000 1.049 64 K CA 1.739 57.970 56.287 -0.094 0.000 0.931 64 K CB 0.028 32.490 32.500 -0.064 0.000 0.714 64 K HN 0.363 nan 8.250 nan 0.000 0.440 65 E N 0.691 120.863 120.200 -0.047 0.000 2.028 65 E HA -0.191 4.159 4.350 -0.000 0.000 0.191 65 E C 2.072 178.666 176.600 -0.011 0.000 0.988 65 E CA 2.053 58.439 56.400 -0.023 0.000 0.799 65 E CB -1.141 28.550 29.700 -0.014 0.000 0.755 65 E HN 0.563 nan 8.360 nan 0.000 0.447 66 K N 0.421 120.815 120.400 -0.011 0.000 2.281 66 K HA 0.108 4.428 4.320 -0.000 0.000 0.203 66 K C 2.140 178.779 176.600 0.066 0.000 1.046 66 K CA 1.442 57.753 56.287 0.039 0.000 0.938 66 K CB -0.679 31.868 32.500 0.078 0.000 0.737 66 K HN 0.585 nan 8.250 nan 0.000 0.458 67 I N 0.186 120.754 120.570 -0.004 0.000 2.703 67 I HA -0.041 4.129 4.170 -0.000 0.000 0.259 67 I C 3.141 179.273 176.117 0.025 0.000 1.151 67 I CA 1.008 62.322 61.300 0.023 0.000 1.470 67 I CB -0.112 37.845 38.000 -0.071 0.000 1.112 67 I HN 0.538 nan 8.210 nan 0.000 0.437 68 E N 1.836 122.038 120.200 0.003 0.000 2.072 68 E HA -0.231 4.119 4.350 -0.000 0.000 0.191 68 E C 2.381 178.990 176.600 0.015 0.000 0.985 68 E CA 1.797 58.200 56.400 0.005 0.000 0.801 68 E CB -0.835 28.863 29.700 -0.004 0.000 0.750 68 E HN 0.555 nan 8.360 nan 0.000 0.452 69 K N -0.652 119.761 120.400 0.021 0.000 2.365 69 K HA 0.349 4.669 4.320 -0.000 0.000 0.199 69 K C 2.161 178.780 176.600 0.032 0.000 1.045 69 K CA 1.353 57.654 56.287 0.023 0.000 0.962 69 K CB -0.782 31.732 32.500 0.023 0.000 0.759 69 K HN 1.600 nan 8.250 nan 0.000 0.469 70 G N -2.170 106.658 108.800 0.047 0.000 2.143 70 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.249 70 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.249 70 G C 0.939 175.875 174.900 0.060 0.000 0.981 70 G CA 1.300 46.432 45.100 0.054 0.000 0.665 70 G HN 1.158 nan 8.290 nan 0.000 0.528 71 E N -1.009 119.234 120.200 0.073 0.000 2.478 71 E HA 0.377 4.727 4.350 -0.000 0.000 0.194 71 E C 0.731 177.389 176.600 0.097 0.000 1.045 71 E CA 0.403 56.843 56.400 0.066 0.000 0.868 71 E CB 0.015 29.749 29.700 0.057 0.000 0.885 71 E HN 0.958 nan 8.360 nan 0.000 0.505 72 Y N 1.303 121.603 120.300 -0.000 0.000 2.393 72 Y HA 0.444 4.994 4.550 -0.000 0.000 0.338 72 Y C 0.478 176.379 175.900 0.000 0.000 1.029 72 Y CA -0.305 57.795 58.100 -0.000 0.000 1.239 72 Y CB 0.333 38.792 38.460 -0.001 0.000 1.170 72 Y HN 0.198 nan 8.280 nan 0.000 0.515 73 E N 4.960 124.854 120.200 -0.510 0.000 2.175 73 E HA 0.642 4.992 4.350 -0.000 0.000 0.278 73 E C -1.530 174.762 176.600 -0.513 0.000 0.969 73 E CA -0.792 55.382 56.400 -0.376 0.000 0.796 73 E CB 1.549 31.116 29.700 -0.222 0.000 1.104 73 E HN 0.555 nan 8.360 nan 0.000 0.395 74 V N 2.822 122.578 119.914 -0.264 0.000 2.370 74 V HA 0.663 4.783 4.120 -0.000 0.000 0.279 74 V C 0.191 176.220 176.094 -0.107 0.000 1.029 74 V CA -0.095 62.104 62.300 -0.168 0.000 0.870 74 V CB 0.857 32.652 31.823 -0.046 0.000 0.984 74 V HN 0.929 nan 8.190 nan 0.000 0.451 75 S N 1.682 117.327 115.700 -0.092 0.000 2.569 75 S HA 0.464 4.934 4.470 -0.000 0.000 0.280 75 S C 0.145 174.727 174.600 -0.031 0.000 1.111 75 S CA -0.817 57.349 58.200 -0.057 0.000 0.887 75 S CB 1.976 65.138 63.200 -0.064 0.000 1.095 75 S HN 0.497 nan 8.310 nan 0.000 0.476 76 D N 1.246 121.635 120.400 -0.019 0.000 2.182 76 D HA -0.055 4.585 4.640 -0.000 0.000 0.201 76 D C 1.443 177.742 176.300 -0.001 0.000 0.986 76 D CA 1.473 55.470 54.000 -0.006 0.000 0.847 76 D CB -0.129 40.669 40.800 -0.004 0.000 0.942 76 D HN 0.690 nan 8.370 nan 0.000 0.467 77 E N 0.762 120.958 120.200 -0.008 0.000 2.031 77 E HA -0.101 4.249 4.350 -0.000 0.000 0.193 77 E C 1.994 178.595 176.600 0.003 0.000 0.994 77 E CA 0.964 57.362 56.400 -0.003 0.000 0.800 77 E CB -0.080 29.614 29.700 -0.009 0.000 0.752 77 E HN 0.215 nan 8.360 nan 0.000 0.447 78 K N 0.148 120.543 120.400 -0.008 0.000 2.057 78 K HA -0.071 4.248 4.320 -0.000 0.000 0.206 78 K C 2.123 178.735 176.600 0.020 0.000 1.050 78 K CA 1.124 57.412 56.287 0.001 0.000 0.935 78 K CB -0.160 32.327 32.500 -0.023 0.000 0.715 78 K HN -0.015 nan 8.250 nan 0.000 0.439 79 V N 0.958 120.881 119.914 0.016 0.000 2.295 79 V HA -0.220 3.900 4.120 -0.000 0.000 0.246 79 V C 2.257 178.378 176.094 0.044 0.000 1.049 79 V CA 1.497 63.815 62.300 0.029 0.000 1.024 79 V CB -0.285 31.551 31.823 0.022 0.000 0.648 79 V HN 0.079 nan 8.190 nan 0.000 0.447 80 V N -0.129 119.808 119.914 0.038 0.000 2.358 80 V HA -0.261 3.859 4.120 -0.000 0.000 0.246 80 V C 2.410 178.544 176.094 0.066 0.000 1.047 80 V CA 2.270 64.600 62.300 0.050 0.000 1.035 80 V CB -0.660 31.183 31.823 0.034 0.000 0.658 80 V HN 0.550 nan 8.190 nan 0.000 0.452 81 K N 0.330 120.761 120.400 0.053 0.000 2.063 81 K HA -0.169 4.151 4.320 -0.000 0.000 0.208 81 K C 2.157 178.804 176.600 0.078 0.000 1.048 81 K CA 1.735 58.056 56.287 0.057 0.000 0.928 81 K CB -0.621 31.903 32.500 0.040 0.000 0.713 81 K HN 0.489 nan 8.250 nan 0.000 0.442 82 G N 1.347 110.191 108.800 0.074 0.000 2.421 82 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.216 82 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.216 82 G C 1.501 176.480 174.900 0.132 0.000 1.171 82 G CA 0.881 46.030 45.100 0.082 0.000 0.775 82 G HN 0.213 nan 8.290 nan 0.000 0.543 83 L N 0.330 121.649 121.223 0.159 0.000 1.976 83 L HA -0.056 4.284 4.340 -0.000 0.000 0.209 83 L C 2.883 179.983 176.870 0.383 0.000 1.071 83 L CA 0.591 55.610 54.840 0.299 0.000 0.746 83 L CB -0.431 41.778 42.059 0.250 0.000 0.890 83 L HN 0.099 nan 8.230 nan 0.000 0.432 84 I N 0.181 120.891 120.570 0.234 0.000 2.151 84 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 84 I C 2.441 178.666 176.117 0.181 0.000 1.080 84 I CA 1.785 63.202 61.300 0.194 0.000 1.339 84 I CB -1.005 37.061 38.000 0.111 0.000 1.039 84 I HN 0.409 nan 8.210 nan 0.000 0.409 85 E N -0.314 119.973 120.200 0.145 0.000 2.268 85 E HA -0.221 4.129 4.350 -0.000 0.000 0.195 85 E C 2.031 178.689 176.600 0.097 0.000 0.995 85 E CA 0.858 57.320 56.400 0.102 0.000 0.836 85 E CB -0.118 29.630 29.700 0.079 0.000 0.763 85 E HN 0.443 nan 8.360 nan 0.000 0.491 86 F N -0.286 119.650 119.950 -0.025 0.000 2.179 86 F HA -0.036 4.491 4.527 0.000 0.000 0.292 86 F C 1.482 177.156 175.800 -0.211 0.000 1.089 86 F CA 0.984 58.882 58.000 -0.170 0.000 1.295 86 F CB 0.027 38.833 39.000 -0.323 0.000 1.041 86 F HN -0.122 nan 8.300 nan 0.000 0.487 87 F N 0.482 120.500 119.950 0.112 0.000 2.710 87 F HA 0.115 4.642 4.527 -0.000 0.000 0.298 87 F C 1.190 176.966 175.800 -0.040 0.000 1.137 87 F CA 0.817 58.828 58.000 0.020 0.000 1.444 87 F CB -0.625 38.453 39.000 0.131 0.000 1.111 87 F HN -0.023 nan 8.300 nan 0.000 0.580 88 T N 0.000 114.625 114.554 0.118 0.000 3.816 88 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 88 T CA 0.000 62.136 62.100 0.059 0.000 1.349 88 T CB 0.000 68.913 68.868 0.075 0.000 0.612 88 T HN 0.000 nan 8.240 nan 0.000 0.658