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 4fis_1_A DATA FIRST_RESID 26 DATA SEQUENCE PLRDSVKQAL KNYFAQLNGQ DVNDLYELVL AEVEQPLLDM VMQYTRGNQT DATA SEQUENCE RAALMMGINR GTLCKKLKKY GMN 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 26 P HA 0.000 nan 4.420 nan 0.000 0.000 26 P C 0.000 177.293 177.300 -0.011 0.000 0.000 26 P CA 0.000 63.094 63.100 -0.009 0.000 0.000 26 P CB 0.000 31.695 31.700 -0.008 0.000 0.000 27 L N 0.818 122.032 121.223 -0.015 0.000 2.217 27 L HA 0.095 4.435 4.340 0.000 0.000 0.211 27 L C 2.632 179.493 176.870 -0.015 0.000 1.107 27 L CA 1.593 56.422 54.840 -0.019 0.000 0.783 27 L CB -0.488 41.557 42.059 -0.024 0.000 0.919 27 L HN 0.366 nan 8.230 nan 0.000 0.442 28 R N -0.198 120.297 120.500 -0.008 0.000 2.103 28 R HA -0.179 4.161 4.340 0.000 0.000 0.242 28 R C 1.717 178.016 176.300 -0.001 0.000 1.142 28 R CA 1.796 57.894 56.100 -0.002 0.000 0.960 28 R CB -0.483 29.818 30.300 0.003 0.000 0.858 28 R HN 0.456 nan 8.270 nan 0.000 0.439 29 D N -0.495 119.904 120.400 -0.001 0.000 2.183 29 D HA -0.043 4.597 4.640 0.000 0.000 0.203 29 D C 1.733 178.032 176.300 -0.002 0.000 0.969 29 D CA 1.055 55.056 54.000 0.002 0.000 0.842 29 D CB -0.072 40.729 40.800 0.002 0.000 0.957 29 D HN 0.089 nan 8.370 nan 0.000 0.484 30 S N 0.143 115.837 115.700 -0.010 0.000 2.428 30 S HA -0.047 4.423 4.470 0.000 0.000 0.230 30 S C 2.320 176.905 174.600 -0.025 0.000 1.014 30 S CA 0.246 58.436 58.200 -0.017 0.000 0.957 30 S CB 0.033 63.220 63.200 -0.021 0.000 0.784 30 S HN 0.095 nan 8.310 nan 0.000 0.499 31 V N 2.155 122.053 119.914 -0.026 0.000 2.307 31 V HA -0.154 3.966 4.120 0.000 0.000 0.245 31 V C 2.401 178.481 176.094 -0.024 0.000 1.045 31 V CA 1.871 64.150 62.300 -0.035 0.000 1.024 31 V CB -0.607 31.201 31.823 -0.026 0.000 0.651 31 V HN 0.381 nan 8.190 nan 0.000 0.449 32 K N -0.171 120.227 120.400 -0.003 0.000 2.074 32 K HA -0.239 4.081 4.320 0.000 0.000 0.209 32 K C 2.295 178.904 176.600 0.015 0.000 1.048 32 K CA 1.736 58.032 56.287 0.016 0.000 0.926 32 K CB -0.230 32.284 32.500 0.023 0.000 0.713 32 K HN 0.387 nan 8.250 nan 0.000 0.444 33 Q N -0.492 119.311 119.800 0.006 0.000 2.079 33 Q HA -0.069 4.271 4.340 0.000 0.000 0.200 33 Q C 2.169 178.167 176.000 -0.003 0.000 0.974 33 Q CA 1.413 57.221 55.803 0.008 0.000 0.840 33 Q CB -0.165 28.575 28.738 0.004 0.000 0.898 33 Q HN 0.475 nan 8.270 nan 0.000 0.430 34 A N 0.805 123.609 122.820 -0.026 0.000 1.940 34 A HA -0.157 4.163 4.320 0.000 0.000 0.219 34 A C 2.135 179.682 177.584 -0.062 0.000 1.176 34 A CA 1.135 53.144 52.037 -0.046 0.000 0.631 34 A CB -0.592 18.362 19.000 -0.076 0.000 0.814 34 A HN 0.300 nan 8.150 nan 0.000 0.446 35 L N -1.006 120.159 121.223 -0.097 0.000 2.095 35 L HA -0.111 4.229 4.340 0.000 0.000 0.204 35 L C 2.494 179.291 176.870 -0.122 0.000 1.080 35 L CA 1.190 55.897 54.840 -0.221 0.000 0.759 35 L CB -0.443 41.468 42.059 -0.246 0.000 0.914 35 L HN 0.290 nan 8.230 nan 0.000 0.439 36 K N 0.295 120.715 120.400 0.034 0.000 2.074 36 K HA -0.205 4.115 4.320 0.000 0.000 0.209 36 K C 1.891 178.550 176.600 0.099 0.000 1.048 36 K CA 1.794 58.151 56.287 0.117 0.000 0.926 36 K CB -0.293 32.257 32.500 0.083 0.000 0.713 36 K HN 0.270 nan 8.250 nan 0.000 0.444 37 N N 0.208 118.943 118.700 0.058 0.000 2.080 37 N HA -0.162 4.579 4.740 0.000 0.000 0.189 37 N C 1.615 177.176 175.510 0.084 0.000 1.036 37 N CA 0.986 54.072 53.050 0.060 0.000 0.846 37 N CB -0.581 37.933 38.487 0.045 0.000 1.015 37 N HN 0.187 nan 8.380 nan 0.000 0.423 38 Y N 0.904 121.151 120.300 -0.088 0.000 2.053 38 Y HA -0.223 4.327 4.550 -0.000 0.000 0.277 38 Y C 1.837 177.733 175.900 -0.006 0.000 1.159 38 Y CA 1.539 59.574 58.100 -0.109 0.000 1.125 38 Y CB -0.814 37.492 38.460 -0.257 0.000 0.969 38 Y HN -0.045 nan 8.280 nan 0.000 0.492 39 F N 0.099 119.990 119.950 -0.098 0.000 2.250 39 F HA -0.112 4.415 4.527 -0.000 0.000 0.301 39 F C 2.585 178.307 175.800 -0.130 0.000 1.077 39 F CA 0.897 58.793 58.000 -0.174 0.000 1.348 39 F CB -1.502 37.474 39.000 -0.041 0.000 1.040 39 F HN 0.175 nan 8.300 nan 0.000 0.509 40 A N -0.230 122.653 122.820 0.105 0.000 2.172 40 A HA -0.109 4.211 4.320 0.000 0.000 0.216 40 A C 1.244 178.830 177.584 0.003 0.000 1.154 40 A CA 0.885 52.952 52.037 0.050 0.000 0.701 40 A CB -0.666 18.362 19.000 0.047 0.000 0.789 40 A HN 0.475 nan 8.150 nan 0.000 0.465 41 Q N -0.979 118.796 119.800 -0.042 0.000 2.831 41 Q HA 0.511 4.851 4.340 0.000 0.000 0.366 41 Q C -0.283 175.650 176.000 -0.111 0.000 0.899 41 Q CA -0.297 55.474 55.803 -0.053 0.000 0.987 41 Q CB 0.349 29.073 28.738 -0.025 0.000 1.382 41 Q HN 0.274 nan 8.270 nan 0.000 0.403 42 L N 1.052 122.217 121.223 -0.095 0.000 2.541 42 L HA 0.234 4.574 4.340 0.000 0.000 0.187 42 L C 0.197 177.033 176.870 -0.056 0.000 1.098 42 L CA 1.094 55.868 54.840 -0.109 0.000 0.846 42 L CB -0.006 41.995 42.059 -0.097 0.000 1.151 42 L HN 0.479 nan 8.230 nan 0.000 0.492 43 N N -0.984 117.692 118.700 -0.040 0.000 1.293 43 N HA -0.262 4.478 4.740 0.000 0.000 0.140 43 N C 0.919 176.414 175.510 -0.025 0.000 0.753 43 N CA 1.883 54.917 53.050 -0.027 0.000 0.979 43 N CB -1.707 36.768 38.487 -0.020 0.000 1.228 43 N HN 0.358 nan 8.380 nan 0.000 0.509 44 G N -0.067 108.723 108.800 -0.017 0.000 3.088 44 G HA2 -0.003 3.957 3.960 0.000 0.000 0.212 44 G HA3 -0.003 3.957 3.960 0.000 0.000 0.212 44 G C -0.249 174.647 174.900 -0.008 0.000 1.173 44 G CA 0.141 45.233 45.100 -0.012 0.000 0.779 44 G HN 0.274 nan 8.290 nan 0.000 0.540 45 Q N 2.242 122.036 119.800 -0.011 0.000 2.307 45 Q HA 0.125 4.465 4.340 0.000 0.000 0.259 45 Q C -0.300 175.700 176.000 0.001 0.000 0.998 45 Q CA -0.042 55.760 55.803 -0.002 0.000 0.923 45 Q CB 1.314 30.049 28.738 -0.005 0.000 1.196 45 Q HN 0.581 nan 8.270 nan 0.000 0.416 46 D N 0.771 121.180 120.400 0.015 0.000 2.329 46 D HA 0.333 4.973 4.640 0.000 0.000 0.246 46 D C -0.306 176.029 176.300 0.057 0.000 1.111 46 D CA -0.528 53.488 54.000 0.027 0.000 0.941 46 D CB 1.392 42.206 40.800 0.024 0.000 1.169 46 D HN 0.045 nan 8.370 nan 0.000 0.441 47 V N 1.159 121.125 119.914 0.088 0.000 2.769 47 V HA 0.326 4.446 4.120 0.000 0.000 0.312 47 V C 0.258 176.421 176.094 0.114 0.000 1.061 47 V CA -0.788 61.593 62.300 0.136 0.000 0.931 47 V CB 1.518 33.480 31.823 0.233 0.000 1.010 47 V HN 0.861 nan 8.190 nan 0.000 0.433 48 N N 0.383 119.148 118.700 0.107 0.000 2.142 48 N HA 0.115 4.855 4.740 0.000 0.000 0.233 48 N C -0.114 175.452 175.510 0.092 0.000 1.335 48 N CA -0.080 53.022 53.050 0.087 0.000 0.837 48 N CB 0.570 39.094 38.487 0.062 0.000 1.238 48 N HN 0.636 nan 8.380 nan 0.000 0.501 49 D N -0.392 120.074 120.400 0.110 0.000 2.712 49 D HA 0.027 4.667 4.640 0.000 0.000 0.300 49 D C 0.826 177.194 176.300 0.113 0.000 1.521 49 D CA -0.420 53.641 54.000 0.102 0.000 0.790 49 D CB -0.403 40.443 40.800 0.076 0.000 1.155 49 D HN 0.084 nan 8.370 nan 0.000 0.456 50 L N 0.360 121.671 121.223 0.148 0.000 2.127 50 L HA -0.081 4.259 4.340 0.000 0.000 0.211 50 L C 1.848 178.789 176.870 0.118 0.000 1.089 50 L CA 1.561 56.481 54.840 0.133 0.000 0.757 50 L CB -0.831 41.353 42.059 0.210 0.000 0.899 50 L HN 0.218 nan 8.230 nan 0.000 0.434 51 Y N 0.037 120.356 120.300 0.032 0.000 2.184 51 Y HA -0.179 4.371 4.550 -0.000 0.000 0.290 51 Y C 2.600 178.507 175.900 0.012 0.000 1.129 51 Y CA 1.932 60.045 58.100 0.021 0.000 1.144 51 Y CB -0.152 38.325 38.460 0.030 0.000 0.995 51 Y HN 0.298 nan 8.280 nan 0.000 0.513 52 E N 0.249 120.450 120.200 0.002 0.000 2.110 52 E HA -0.189 4.161 4.350 0.000 0.000 0.193 52 E C 2.080 178.636 176.600 -0.072 0.000 0.988 52 E CA 1.286 57.649 56.400 -0.061 0.000 0.804 52 E CB -0.640 29.084 29.700 0.041 0.000 0.745 52 E HN 0.466 nan 8.360 nan 0.000 0.458 53 L N -0.281 120.912 121.223 -0.051 0.000 1.970 53 L HA -0.153 4.187 4.340 0.000 0.000 0.212 53 L C 2.241 179.026 176.870 -0.141 0.000 1.071 53 L CA 1.700 56.487 54.840 -0.087 0.000 0.751 53 L CB -0.879 41.118 42.059 -0.104 0.000 0.889 53 L HN 0.100 nan 8.230 nan 0.000 0.432 54 V N -0.541 119.274 119.914 -0.166 0.000 2.392 54 V HA -0.279 3.841 4.120 0.000 0.000 0.249 54 V C 2.563 178.541 176.094 -0.194 0.000 1.059 54 V CA 1.819 64.009 62.300 -0.182 0.000 1.051 54 V CB -0.560 31.174 31.823 -0.148 0.000 0.658 54 V HN 0.465 nan 8.190 nan 0.000 0.455 55 L N 0.162 121.234 121.223 -0.251 0.000 2.072 55 L HA -0.015 4.325 4.340 0.000 0.000 0.205 55 L C 2.517 179.324 176.870 -0.105 0.000 1.079 55 L CA 2.095 56.795 54.840 -0.234 0.000 0.752 55 L CB -0.855 40.990 42.059 -0.356 0.000 0.906 55 L HN 0.250 nan 8.230 nan 0.000 0.436 56 A N -1.013 121.787 122.820 -0.032 0.000 1.940 56 A HA -0.264 4.056 4.320 0.000 0.000 0.219 56 A C 2.241 179.701 177.584 -0.207 0.000 1.176 56 A CA 1.857 53.881 52.037 -0.021 0.000 0.631 56 A CB -0.594 18.467 19.000 0.102 0.000 0.814 56 A HN 0.445 nan 8.150 nan 0.000 0.446 57 E N -0.595 119.510 120.200 -0.158 0.000 2.204 57 E HA -0.074 4.276 4.350 0.000 0.000 0.194 57 E C 1.713 178.213 176.600 -0.166 0.000 0.989 57 E CA 1.327 57.632 56.400 -0.159 0.000 0.824 57 E CB -0.064 29.548 29.700 -0.147 0.000 0.756 57 E HN 0.335 nan 8.360 nan 0.000 0.477 58 V N -0.139 119.675 119.914 -0.167 0.000 2.581 58 V HA -0.014 4.106 4.120 0.000 0.000 0.240 58 V C 1.845 177.839 176.094 -0.167 0.000 1.054 58 V CA 1.180 63.393 62.300 -0.146 0.000 1.076 58 V CB -0.257 31.495 31.823 -0.119 0.000 0.748 58 V HN 0.161 nan 8.190 nan 0.000 0.474 59 E N 0.016 120.098 120.200 -0.197 0.000 2.204 59 E HA -0.213 4.137 4.350 0.000 0.000 0.194 59 E C 2.229 178.626 176.600 -0.338 0.000 0.989 59 E CA 0.947 57.230 56.400 -0.196 0.000 0.824 59 E CB 0.008 29.663 29.700 -0.075 0.000 0.756 59 E HN 0.639 nan 8.360 nan 0.000 0.477 60 Q N 0.093 119.593 119.800 -0.501 0.000 1.994 60 Q HA -0.082 4.258 4.340 0.000 0.000 0.198 60 Q C -0.625 175.236 176.000 -0.233 0.000 0.976 60 Q CA 1.175 56.701 55.803 -0.461 0.000 0.828 60 Q CB -0.767 27.683 28.738 -0.481 0.000 0.894 60 Q HN 0.276 nan 8.270 nan 0.000 0.432 61 P HA -0.184 nan 4.420 nan 0.000 0.218 61 P C 1.470 178.713 177.300 -0.095 0.000 1.148 61 P CA 1.019 64.051 63.100 -0.113 0.000 0.822 61 P CB 0.014 31.654 31.700 -0.100 0.000 0.784 62 L N -0.280 120.882 121.223 -0.102 0.000 1.976 62 L HA -0.134 4.206 4.340 0.000 0.000 0.209 62 L C 2.377 179.214 176.870 -0.056 0.000 1.071 62 L CA 1.822 56.618 54.840 -0.074 0.000 0.746 62 L CB -1.718 40.299 42.059 -0.070 0.000 0.890 62 L HN -0.205 nan 8.230 nan 0.000 0.432 63 L N 0.282 121.470 121.223 -0.059 0.000 2.043 63 L HA -0.268 4.072 4.340 0.000 0.000 0.212 63 L C 2.362 179.220 176.870 -0.020 0.000 1.075 63 L CA 2.226 57.049 54.840 -0.027 0.000 0.752 63 L CB -1.376 40.670 42.059 -0.022 0.000 0.891 63 L HN 0.609 nan 8.230 nan 0.000 0.432 64 D N -1.687 118.689 120.400 -0.040 0.000 2.117 64 D HA -0.207 4.433 4.640 0.000 0.000 0.198 64 D C 2.110 178.408 176.300 -0.004 0.000 0.982 64 D CA 1.164 55.150 54.000 -0.023 0.000 0.828 64 D CB 0.142 40.919 40.800 -0.038 0.000 0.967 64 D HN 0.109 nan 8.370 nan 0.000 0.464 65 M N 0.168 119.760 119.600 -0.013 0.000 2.236 65 M HA -0.028 4.452 4.480 0.000 0.000 0.266 65 M C 2.290 178.609 176.300 0.032 0.000 1.070 65 M CA 0.553 55.856 55.300 0.004 0.000 1.137 65 M CB -0.472 32.114 32.600 -0.023 0.000 1.378 65 M HN 0.064 nan 8.290 nan 0.000 0.426 66 V N 0.225 120.149 119.914 0.016 0.000 2.295 66 V HA -0.278 3.842 4.120 0.000 0.000 0.246 66 V C 2.648 178.807 176.094 0.107 0.000 1.049 66 V CA 1.397 63.724 62.300 0.045 0.000 1.024 66 V CB -0.862 30.975 31.823 0.023 0.000 0.648 66 V HN 0.362 nan 8.190 nan 0.000 0.447 67 M N -0.118 119.521 119.600 0.065 0.000 2.108 67 M HA -0.234 4.246 4.480 0.000 0.000 0.261 67 M C 2.319 178.655 176.300 0.060 0.000 1.066 67 M CA 1.883 57.217 55.300 0.056 0.000 1.107 67 M CB -1.286 31.333 32.600 0.032 0.000 1.356 67 M HN 0.550 nan 8.290 nan 0.000 0.406 68 Q N -0.798 119.042 119.800 0.066 0.000 2.096 68 Q HA -0.250 4.090 4.340 0.000 0.000 0.204 68 Q C 2.145 178.190 176.000 0.074 0.000 0.982 68 Q CA 1.816 57.654 55.803 0.058 0.000 0.850 68 Q CB -0.302 28.470 28.738 0.056 0.000 0.901 68 Q HN 0.521 nan 8.270 nan 0.000 0.422 69 Y N 0.419 120.713 120.300 -0.009 0.000 2.133 69 Y HA -0.143 4.407 4.550 -0.000 0.000 0.287 69 Y C 2.164 178.061 175.900 -0.006 0.000 1.134 69 Y CA 1.968 60.064 58.100 -0.008 0.000 1.133 69 Y CB -0.356 38.099 38.460 -0.008 0.000 0.987 69 Y HN 0.033 nan 8.280 nan 0.000 0.502 70 T N 0.819 115.417 114.554 0.073 0.000 3.129 70 T HA 0.075 4.425 4.350 0.000 0.000 0.251 70 T C 0.251 174.931 174.700 -0.034 0.000 1.117 70 T CA 0.181 62.281 62.100 -0.001 0.000 1.034 70 T CB -0.281 68.654 68.868 0.111 0.000 0.968 70 T HN 0.310 nan 8.240 nan 0.000 0.526 71 R N -0.017 120.465 120.500 -0.029 0.000 3.333 71 R HA -0.221 4.119 4.340 0.000 0.000 0.256 71 R C 1.114 177.409 176.300 -0.008 0.000 1.010 71 R CA 0.286 56.371 56.100 -0.025 0.000 0.680 71 R CB -2.004 28.268 30.300 -0.045 0.000 1.102 71 R HN 0.562 nan 8.270 nan 0.000 0.440 72 G N -0.617 108.187 108.800 0.007 0.000 2.225 72 G HA2 -0.370 3.590 3.960 0.000 0.000 0.254 72 G HA3 -0.370 3.590 3.960 0.000 0.000 0.254 72 G C 0.011 174.917 174.900 0.011 0.000 0.988 72 G CA 0.147 45.253 45.100 0.009 0.000 0.625 72 G HN 0.500 nan 8.290 nan 0.000 0.527 73 N N 0.881 119.586 118.700 0.009 0.000 2.406 73 N HA 0.238 4.978 4.740 0.000 0.000 0.265 73 N C 1.453 176.974 175.510 0.019 0.000 1.203 73 N CA 0.312 53.368 53.050 0.010 0.000 0.945 73 N CB 0.747 39.237 38.487 0.006 0.000 1.165 73 N HN 0.432 nan 8.380 nan 0.000 0.485 74 Q N 1.375 121.186 119.800 0.018 0.000 2.172 74 Q HA -0.017 4.323 4.340 0.000 0.000 0.200 74 Q C 1.669 177.681 176.000 0.021 0.000 0.964 74 Q CA 1.370 57.186 55.803 0.021 0.000 0.855 74 Q CB 0.061 28.809 28.738 0.018 0.000 0.918 74 Q HN 0.567 nan 8.270 nan 0.000 0.444 75 T N 0.207 114.772 114.554 0.018 0.000 2.821 75 T HA -0.074 4.276 4.350 0.000 0.000 0.267 75 T C 1.677 176.391 174.700 0.023 0.000 1.046 75 T CA 0.825 62.935 62.100 0.017 0.000 1.139 75 T CB 0.025 68.901 68.868 0.013 0.000 0.871 75 T HN 0.128 nan 8.240 nan 0.000 0.454 76 R N 0.804 121.320 120.500 0.026 0.000 2.073 76 R HA 0.151 4.491 4.340 0.000 0.000 0.229 76 R C 2.738 179.069 176.300 0.051 0.000 1.120 76 R CA 1.265 57.387 56.100 0.038 0.000 0.967 76 R CB -0.790 29.532 30.300 0.038 0.000 0.862 76 R HN 0.394 nan 8.270 nan 0.000 0.436 77 A N 1.029 123.880 122.820 0.052 0.000 1.902 77 A HA -0.106 4.214 4.320 0.000 0.000 0.217 77 A C 2.360 179.966 177.584 0.036 0.000 1.181 77 A CA 1.854 53.924 52.037 0.055 0.000 0.623 77 A CB -0.581 18.449 19.000 0.050 0.000 0.818 77 A HN 0.371 nan 8.150 nan 0.000 0.443 78 A N -0.501 122.336 122.820 0.029 0.000 1.877 78 A HA -0.042 4.278 4.320 0.000 0.000 0.216 78 A C 1.990 179.586 177.584 0.021 0.000 1.186 78 A CA 1.745 53.796 52.037 0.023 0.000 0.620 78 A CB -0.586 18.427 19.000 0.020 0.000 0.822 78 A HN 0.383 nan 8.150 nan 0.000 0.443 79 L N -0.793 120.444 121.223 0.023 0.000 2.042 79 L HA -0.159 4.181 4.340 0.000 0.000 0.210 79 L C 2.676 179.558 176.870 0.020 0.000 1.076 79 L CA 1.851 56.703 54.840 0.021 0.000 0.749 79 L CB -1.102 40.971 42.059 0.023 0.000 0.893 79 L HN 0.430 nan 8.230 nan 0.000 0.432 80 M N -2.105 117.511 119.600 0.027 0.000 2.159 80 M HA -0.250 4.230 4.480 0.000 0.000 0.263 80 M C 2.188 178.488 176.300 0.001 0.000 1.063 80 M CA 1.690 57.001 55.300 0.018 0.000 1.110 80 M CB -0.174 32.443 32.600 0.029 0.000 1.374 80 M HN 0.230 nan 8.290 nan 0.000 0.411 81 M N -1.111 118.493 119.600 0.006 0.000 2.447 81 M HA 0.059 4.539 4.480 0.000 0.000 0.264 81 M C 0.961 177.263 176.300 0.004 0.000 1.095 81 M CA 0.807 56.107 55.300 0.000 0.000 1.125 81 M CB 0.055 32.658 32.600 0.006 0.000 1.389 81 M HN 0.512 nan 8.290 nan 0.000 0.459 82 G N 2.637 111.441 108.800 0.008 0.000 2.256 82 G HA2 -0.244 3.716 3.960 0.000 0.000 0.272 82 G HA3 -0.244 3.716 3.960 0.000 0.000 0.272 82 G C -0.324 174.583 174.900 0.011 0.000 1.076 82 G CA -0.018 45.088 45.100 0.009 0.000 0.882 82 G HN 0.506 nan 8.290 nan 0.000 0.497 83 I N -0.524 120.054 120.570 0.013 0.000 2.689 83 I HA 0.441 4.611 4.170 0.000 0.000 0.299 83 I C -0.052 176.074 176.117 0.015 0.000 1.059 83 I CA -1.377 59.933 61.300 0.016 0.000 1.055 83 I CB 1.594 39.605 38.000 0.018 0.000 1.243 83 I HN 0.162 nan 8.210 nan 0.000 0.425 84 N N 5.609 124.318 118.700 0.014 0.000 2.530 84 N HA 0.109 4.849 4.740 0.000 0.000 0.273 84 N C 0.823 176.341 175.510 0.014 0.000 1.173 84 N CA 0.145 53.203 53.050 0.013 0.000 0.967 84 N CB 1.346 39.840 38.487 0.011 0.000 1.109 84 N HN 0.690 nan 8.380 nan 0.000 0.453 85 R N 2.532 123.040 120.500 0.013 0.000 2.139 85 R HA -0.136 4.204 4.340 0.000 0.000 0.243 85 R C 1.668 177.976 176.300 0.013 0.000 1.145 85 R CA 1.818 57.927 56.100 0.014 0.000 0.976 85 R CB -0.559 29.748 30.300 0.013 0.000 0.866 85 R HN 0.783 nan 8.270 nan 0.000 0.449 86 G N -0.662 108.144 108.800 0.010 0.000 2.418 86 G HA2 -0.237 3.723 3.960 0.000 0.000 0.217 86 G HA3 -0.237 3.723 3.960 0.000 0.000 0.217 86 G C 1.293 176.198 174.900 0.009 0.000 1.158 86 G CA 1.243 46.347 45.100 0.008 0.000 0.771 86 G HN 0.338 nan 8.290 nan 0.000 0.545 87 T N 1.323 115.884 114.554 0.011 0.000 2.821 87 T HA -0.018 4.332 4.350 0.000 0.000 0.267 87 T C 2.214 176.925 174.700 0.019 0.000 1.046 87 T CA 0.693 62.801 62.100 0.013 0.000 1.139 87 T CB -0.170 68.707 68.868 0.015 0.000 0.871 87 T HN 0.119 nan 8.240 nan 0.000 0.454 88 L N 0.547 121.782 121.223 0.022 0.000 2.012 88 L HA -0.148 4.192 4.340 0.000 0.000 0.210 88 L C 2.452 179.340 176.870 0.030 0.000 1.073 88 L CA 1.750 56.607 54.840 0.028 0.000 0.748 88 L CB -0.706 41.369 42.059 0.025 0.000 0.891 88 L HN 0.375 nan 8.230 nan 0.000 0.431 89 C N -0.319 118.993 119.300 0.020 0.000 2.450 89 C HA -0.109 4.351 4.460 0.000 0.000 0.279 89 C C 2.701 177.697 174.990 0.011 0.000 1.335 89 C CA 0.604 59.632 59.018 0.017 0.000 1.749 89 C CB -0.381 27.366 27.740 0.012 0.000 1.963 89 C HN 0.444 nan 8.230 nan 0.000 0.501 90 K N 1.421 121.823 120.400 0.004 0.000 2.057 90 K HA -0.112 4.208 4.320 0.000 0.000 0.207 90 K C 2.010 178.596 176.600 -0.022 0.000 1.049 90 K CA 1.582 57.862 56.287 -0.012 0.000 0.931 90 K CB -0.137 32.356 32.500 -0.012 0.000 0.714 90 K HN 0.416 nan 8.250 nan 0.000 0.440 91 K N -0.403 120.000 120.400 0.006 0.000 2.103 91 K HA -0.083 4.237 4.320 0.000 0.000 0.204 91 K C 1.893 178.541 176.600 0.081 0.000 1.052 91 K CA 0.911 57.216 56.287 0.029 0.000 0.945 91 K CB -0.134 32.431 32.500 0.108 0.000 0.722 91 K HN 0.013 nan 8.250 nan 0.000 0.443 92 L N 2.043 123.312 121.223 0.077 0.000 2.046 92 L HA -0.163 4.177 4.340 0.000 0.000 0.208 92 L C 2.278 179.186 176.870 0.064 0.000 1.077 92 L CA 1.725 56.620 54.840 0.093 0.000 0.747 92 L CB -0.454 41.640 42.059 0.057 0.000 0.896 92 L HN 0.069 nan 8.230 nan 0.000 0.432 93 K N 0.092 120.502 120.400 0.016 0.000 1.991 93 K HA -0.307 4.013 4.320 0.000 0.000 0.212 93 K C 2.212 178.785 176.600 -0.045 0.000 1.049 93 K CA 2.146 58.427 56.287 -0.009 0.000 0.932 93 K CB -0.195 32.294 32.500 -0.020 0.000 0.717 93 K HN 0.253 nan 8.250 nan 0.000 0.441 94 K N -0.403 119.925 120.400 -0.120 0.000 2.173 94 K HA -0.218 4.102 4.320 0.000 0.000 0.207 94 K C 1.344 177.737 176.600 -0.345 0.000 1.046 94 K CA 1.937 58.066 56.287 -0.262 0.000 0.929 94 K CB -0.313 31.956 32.500 -0.385 0.000 0.720 94 K HN 0.275 nan 8.250 nan 0.000 0.453 95 Y N -0.558 119.733 120.300 -0.014 0.000 2.457 95 Y HA 0.294 4.844 4.550 0.001 0.000 0.263 95 Y C 1.562 177.454 175.900 -0.014 0.000 1.164 95 Y CA 0.059 58.148 58.100 -0.017 0.000 1.274 95 Y CB 0.873 39.320 38.460 -0.021 0.000 1.097 95 Y HN 0.369 nan 8.280 nan 0.000 0.523 96 G N 0.371 109.229 108.800 0.097 0.000 2.179 96 G HA2 -0.305 3.655 3.960 0.000 0.000 0.260 96 G HA3 -0.305 3.655 3.960 0.000 0.000 0.260 96 G C 0.443 175.377 174.900 0.058 0.000 0.977 96 G CA 0.451 45.588 45.100 0.061 0.000 0.641 96 G HN 0.334 nan 8.290 nan 0.000 0.533 97 M N -0.942 118.707 119.600 0.082 0.000 2.371 97 M HA 0.724 5.204 4.480 0.000 0.000 0.301 97 M C 0.174 176.502 176.300 0.047 0.000 1.173 97 M CA -0.527 54.807 55.300 0.057 0.000 1.020 97 M CB 0.980 33.615 32.600 0.058 0.000 1.490 97 M HN 0.055 nan 8.290 nan 0.000 0.485 98 N N 0.000 118.720 118.700 0.033 0.000 1.763 98 N HA 0.000 4.740 4.740 0.000 0.000 0.220 98 N CA 0.000 53.066 53.050 0.026 0.000 0.885 98 N CB 0.000 38.499 38.487 0.019 0.000 1.341 98 N HN 0.000 nan 8.380 nan 0.000 0.667