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 2rfj_1_C DATA FIRST_RESID 30 DATA SEQUENCE NQLQYLQKVV LKDLWKHSFS WPFQRPVXXX KLQLPDYYTI IKNPMDLNTI DATA SEQUENCE KKRLENKYYA KASECIEDFN TMFSNCYLYN KPGDDIVLMA QALEKLFMQK DATA SEQUENCE LSQM 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 30 N HA 0.000 nan 4.740 nan 0.000 0.220 30 N C 0.000 175.565 175.510 0.092 0.000 1.280 30 N CA 0.000 53.091 53.050 0.068 0.000 0.885 30 N CB 0.000 38.509 38.487 0.037 0.000 1.341 31 Q N 0.698 120.540 119.800 0.069 0.000 2.046 31 Q HA 0.125 4.465 4.340 0.000 0.000 0.200 31 Q C 1.698 177.785 176.000 0.145 0.000 0.975 31 Q CA 1.414 57.266 55.803 0.082 0.000 0.836 31 Q CB 0.052 28.812 28.738 0.036 0.000 0.896 31 Q HN 0.400 nan 8.270 nan 0.000 0.428 32 L N 0.391 121.687 121.223 0.120 0.000 2.131 32 L HA -0.232 4.108 4.340 0.000 0.000 0.210 32 L C 2.438 179.395 176.870 0.146 0.000 1.092 32 L CA 1.139 56.061 54.840 0.137 0.000 0.759 32 L CB -0.214 41.929 42.059 0.140 0.000 0.903 32 L HN 0.308 nan 8.230 nan 0.000 0.435 33 Q N -1.347 118.534 119.800 0.135 0.000 2.049 33 Q HA -0.225 4.115 4.340 0.000 0.000 0.198 33 Q C 2.119 178.197 176.000 0.129 0.000 0.971 33 Q CA 1.521 57.394 55.803 0.117 0.000 0.833 33 Q CB -0.168 28.630 28.738 0.100 0.000 0.896 33 Q HN 0.422 nan 8.270 nan 0.000 0.434 34 Y N 1.195 121.520 120.300 0.041 0.000 2.151 34 Y HA -0.278 4.272 4.550 0.000 0.000 0.284 34 Y C 1.794 177.725 175.900 0.053 0.000 1.166 34 Y CA 1.521 59.641 58.100 0.034 0.000 1.163 34 Y CB -0.175 38.294 38.460 0.015 0.000 0.974 34 Y HN 0.053 nan 8.280 nan 0.000 0.511 35 L N -0.126 121.196 121.223 0.165 0.000 2.046 35 L HA -0.263 4.078 4.340 0.000 0.000 0.208 35 L C 2.707 179.637 176.870 0.101 0.000 1.077 35 L CA 1.919 56.838 54.840 0.133 0.000 0.747 35 L CB -0.563 41.625 42.059 0.215 0.000 0.896 35 L HN 0.329 nan 8.230 nan 0.000 0.432 36 Q N -0.277 119.579 119.800 0.094 0.000 2.049 36 Q HA -0.167 4.173 4.340 0.000 0.000 0.198 36 Q C 1.885 177.890 176.000 0.009 0.000 0.971 36 Q CA 1.123 56.971 55.803 0.075 0.000 0.833 36 Q CB 0.318 29.102 28.738 0.077 0.000 0.896 36 Q HN 0.247 nan 8.270 nan 0.000 0.434 37 K N -0.799 119.582 120.400 -0.031 0.000 2.323 37 K HA 0.083 4.404 4.320 0.000 0.000 0.197 37 K C 1.736 178.268 176.600 -0.112 0.000 1.043 37 K CA 0.439 56.694 56.287 -0.055 0.000 0.997 37 K CB 0.578 33.061 32.500 -0.029 0.000 0.807 37 K HN 0.110 nan 8.250 nan 0.000 0.497 38 V N -0.095 119.669 119.914 -0.250 0.000 2.854 38 V HA -0.010 4.110 4.120 0.000 0.000 0.236 38 V C 2.155 178.099 176.094 -0.250 0.000 1.157 38 V CA 0.439 62.535 62.300 -0.340 0.000 1.187 38 V CB 0.170 31.562 31.823 -0.719 0.000 0.949 38 V HN -0.189 nan 8.190 nan 0.000 0.488 39 V N 0.010 119.756 119.914 -0.279 0.000 2.283 39 V HA -0.155 3.966 4.120 0.000 0.000 0.243 39 V C 2.374 178.531 176.094 0.105 0.000 1.039 39 V CA 1.700 63.951 62.300 -0.081 0.000 1.016 39 V CB -0.475 31.330 31.823 -0.029 0.000 0.650 39 V HN 0.406 nan 8.190 nan 0.000 0.449 40 L N 0.341 121.666 121.223 0.171 0.000 2.083 40 L HA -0.136 4.204 4.340 0.000 0.000 0.209 40 L C 2.420 179.464 176.870 0.290 0.000 1.083 40 L CA 1.864 56.890 54.840 0.309 0.000 0.752 40 L CB -0.962 41.273 42.059 0.293 0.000 0.899 40 L HN 0.267 nan 8.230 nan 0.000 0.433 41 K N -0.451 120.032 120.400 0.138 0.000 2.032 41 K HA -0.212 4.108 4.320 0.000 0.000 0.209 41 K C 1.592 178.305 176.600 0.189 0.000 1.048 41 K CA 1.995 58.353 56.287 0.118 0.000 0.927 41 K CB -0.157 32.358 32.500 0.025 0.000 0.712 41 K HN 0.323 nan 8.250 nan 0.000 0.441 42 D N 0.618 121.104 120.400 0.143 0.000 2.183 42 D HA -0.104 4.536 4.640 0.000 0.000 0.203 42 D C 1.885 178.315 176.300 0.215 0.000 0.969 42 D CA 0.516 54.605 54.000 0.147 0.000 0.842 42 D CB -0.021 40.832 40.800 0.088 0.000 0.957 42 D HN 0.098 nan 8.370 nan 0.000 0.484 43 L N -0.196 121.177 121.223 0.251 0.000 2.093 43 L HA -0.071 4.269 4.340 0.000 0.000 0.208 43 L C 2.145 179.189 176.870 0.289 0.000 1.085 43 L CA 1.079 56.077 54.840 0.263 0.000 0.755 43 L CB -0.779 41.446 42.059 0.276 0.000 0.904 43 L HN 0.257 nan 8.230 nan 0.000 0.435 44 W N 0.577 121.972 121.300 0.157 0.000 2.358 44 W HA -0.223 4.437 4.660 0.001 0.000 0.303 44 W C 2.364 178.976 176.519 0.154 0.000 1.208 44 W CA 1.425 58.860 57.345 0.151 0.000 1.274 44 W CB -0.019 29.508 29.460 0.112 0.000 1.138 44 W HN 0.190 nan 8.180 nan 0.000 0.515 45 K N -1.088 119.522 120.400 0.349 0.000 2.148 45 K HA -0.156 4.164 4.320 0.000 0.000 0.204 45 K C 1.083 177.778 176.600 0.158 0.000 1.050 45 K CA 0.491 56.911 56.287 0.222 0.000 0.942 45 K CB -0.537 32.058 32.500 0.159 0.000 0.724 45 K HN -0.105 nan 8.250 nan 0.000 0.446 46 H N 0.736 119.868 119.070 0.104 0.000 3.094 46 H HA -0.056 4.501 4.556 0.000 0.000 0.320 46 H C 1.020 176.391 175.328 0.072 0.000 1.000 46 H CA 0.717 56.796 56.048 0.053 0.000 1.413 46 H CB 1.005 30.805 29.762 0.063 0.000 1.405 46 H HN 0.189 nan 8.280 nan 0.000 0.586 47 S N 4.125 119.720 115.700 -0.174 0.000 2.442 47 S HA -0.130 4.340 4.470 0.000 0.000 0.236 47 S C 1.313 176.189 174.600 0.460 0.000 1.007 47 S CA 0.545 58.784 58.200 0.065 0.000 0.965 47 S CB -0.056 63.075 63.200 -0.115 0.000 0.773 47 S HN 0.434 nan 8.310 nan 0.000 0.504 48 F N 2.759 123.009 119.950 0.501 0.000 2.692 48 F HA 0.356 4.883 4.527 0.001 0.000 0.303 48 F C 2.209 178.103 175.800 0.157 0.000 1.114 48 F CA -0.937 57.252 58.000 0.316 0.000 1.361 48 F CB -0.925 38.262 39.000 0.311 0.000 1.063 48 F HN 0.417 nan 8.300 nan 0.000 0.550 49 S N -0.145 115.761 115.700 0.343 0.000 2.496 49 S HA -0.108 4.363 4.470 0.000 0.000 0.224 49 S C 1.893 176.492 174.600 -0.001 0.000 0.996 49 S CA 0.083 58.389 58.200 0.178 0.000 0.927 49 S CB -0.933 62.287 63.200 0.033 0.000 0.774 49 S HN 0.610 nan 8.310 nan 0.000 0.524 50 W N 2.343 123.647 121.300 0.006 0.000 2.402 50 W HA 0.156 4.816 4.660 0.000 0.000 0.286 50 W C -1.834 174.560 176.519 -0.207 0.000 1.221 50 W CA 0.790 58.073 57.345 -0.103 0.000 1.257 50 W CB -2.346 27.088 29.460 -0.043 0.000 1.120 50 W HN 0.303 nan 8.180 nan 0.000 0.551 51 P HA -0.100 nan 4.420 nan 0.000 0.231 51 P C 0.488 177.119 177.300 -1.114 0.000 1.158 51 P CA 1.284 63.631 63.100 -1.255 0.000 0.763 51 P CB -0.632 30.062 31.700 -1.677 0.000 0.805 52 F N -1.500 118.255 119.950 -0.326 0.000 2.683 52 F HA 0.302 4.830 4.527 0.000 0.000 0.306 52 F C 1.042 176.670 175.800 -0.287 0.000 1.102 52 F CA -0.290 57.529 58.000 -0.301 0.000 1.244 52 F CB -0.017 38.795 39.000 -0.313 0.000 1.029 52 F HN -0.164 nan 8.300 nan 0.000 0.545 53 Q N 0.557 120.254 119.800 -0.173 0.000 2.297 53 Q HA 0.676 5.016 4.340 0.000 0.000 0.269 53 Q C -0.268 175.699 176.000 -0.056 0.000 1.051 53 Q CA -1.068 54.641 55.803 -0.157 0.000 0.869 53 Q CB 2.155 30.763 28.738 -0.216 0.000 1.346 53 Q HN -0.032 nan 8.270 nan 0.000 0.457 54 R N 1.213 121.717 120.500 0.005 0.000 2.744 54 R HA 0.527 4.867 4.340 0.000 0.000 0.279 54 R C -2.517 173.831 176.300 0.080 0.000 0.977 54 R CA -1.887 54.233 56.100 0.033 0.000 0.906 54 R CB 1.031 31.333 30.300 0.004 0.000 1.197 54 R HN 0.586 nan 8.270 nan 0.000 0.463 55 P HA 0.262 nan 4.420 nan 0.000 0.274 55 P C 0.117 177.484 177.300 0.111 0.000 1.256 55 P CA -0.409 62.742 63.100 0.086 0.000 0.795 55 P CB 0.417 32.167 31.700 0.084 0.000 1.038 61 L N 2.249 123.462 121.223 -0.017 0.000 2.416 61 L HA 0.217 4.557 4.340 0.000 0.000 0.272 61 L C 1.030 177.922 176.870 0.037 0.000 1.161 61 L CA -0.764 54.106 54.840 0.049 0.000 0.845 61 L CB 1.389 43.529 42.059 0.134 0.000 1.119 61 L HN 0.725 nan 8.230 nan 0.000 0.464 62 Q N 2.675 122.510 119.800 0.059 0.000 2.392 62 Q HA 0.097 4.438 4.340 0.000 0.000 0.262 62 Q C 1.268 177.325 176.000 0.095 0.000 1.003 62 Q CA -0.268 55.568 55.803 0.054 0.000 0.888 62 Q CB 1.304 30.073 28.738 0.052 0.000 1.260 62 Q HN 0.571 nan 8.270 nan 0.000 0.435 63 L N 2.011 123.282 121.223 0.080 0.000 2.079 63 L HA -0.145 4.195 4.340 0.000 0.000 0.210 63 L C -0.658 176.326 176.870 0.191 0.000 1.081 63 L CA 1.551 56.470 54.840 0.132 0.000 0.752 63 L CB -1.425 40.680 42.059 0.076 0.000 0.896 63 L HN 0.610 nan 8.230 nan 0.000 0.433 64 P HA -0.146 nan 4.420 nan 0.000 0.215 64 P C 0.973 178.365 177.300 0.152 0.000 1.153 64 P CA 1.276 64.455 63.100 0.131 0.000 0.853 64 P CB -0.000 31.748 31.700 0.080 0.000 0.788 65 D N -1.894 118.586 120.400 0.133 0.000 2.144 65 D HA -0.179 4.462 4.640 0.000 0.000 0.200 65 D C 1.887 178.266 176.300 0.130 0.000 0.978 65 D CA 1.057 55.124 54.000 0.111 0.000 0.833 65 D CB -0.822 40.047 40.800 0.116 0.000 0.961 65 D HN 0.177 nan 8.370 nan 0.000 0.470 66 Y N 0.518 120.853 120.300 0.059 0.000 2.145 66 Y HA -0.308 4.242 4.550 0.000 0.000 0.286 66 Y C 2.299 178.226 175.900 0.044 0.000 1.145 66 Y CA 1.384 59.514 58.100 0.050 0.000 1.148 66 Y CB -0.645 37.852 38.460 0.061 0.000 0.981 66 Y HN -0.023 nan 8.280 nan 0.000 0.507 67 Y N 0.446 120.720 120.300 -0.044 0.000 2.181 67 Y HA -0.210 4.341 4.550 0.000 0.000 0.288 67 Y C 2.464 178.269 175.900 -0.158 0.000 1.146 67 Y CA 2.317 60.337 58.100 -0.135 0.000 1.164 67 Y CB -0.790 37.650 38.460 -0.035 0.000 0.982 67 Y HN 0.087 nan 8.280 nan 0.000 0.515 68 T N 1.196 115.687 114.554 -0.105 0.000 2.737 68 T HA -0.232 4.118 4.350 0.000 0.000 0.269 68 T C 1.916 176.450 174.700 -0.276 0.000 1.040 68 T CA 2.096 64.099 62.100 -0.163 0.000 1.142 68 T CB -0.452 68.387 68.868 -0.048 0.000 0.861 68 T HN 0.357 nan 8.240 nan 0.000 0.456 69 I N 1.164 121.553 120.570 -0.303 0.000 2.163 69 I HA -0.093 4.077 4.170 0.000 0.000 0.240 69 I C 2.337 178.206 176.117 -0.413 0.000 1.081 69 I CA 1.306 62.382 61.300 -0.375 0.000 1.353 69 I CB -0.389 37.413 38.000 -0.329 0.000 1.054 69 I HN 0.297 nan 8.210 nan 0.000 0.407 70 I N -0.196 120.065 120.570 -0.515 0.000 2.928 70 I HA -0.146 4.025 4.170 0.000 0.000 0.266 70 I C 2.245 178.092 176.117 -0.451 0.000 1.234 70 I CA 0.944 61.961 61.300 -0.472 0.000 1.483 70 I CB -0.558 37.121 38.000 -0.535 0.000 1.097 70 I HN 0.200 nan 8.210 nan 0.000 0.455 71 K N 1.101 121.133 120.400 -0.614 0.000 2.442 71 K HA -0.061 4.259 4.320 0.000 0.000 0.198 71 K C 0.664 177.054 176.600 -0.350 0.000 1.042 71 K CA 0.423 56.352 56.287 -0.597 0.000 0.958 71 K CB -0.447 31.533 32.500 -0.866 0.000 0.766 71 K HN 0.278 nan 8.250 nan 0.000 0.474 72 N N 2.409 120.940 118.700 -0.282 0.000 2.430 72 N HA 0.085 4.826 4.740 0.000 0.000 0.265 72 N C -1.926 173.479 175.510 -0.176 0.000 1.100 72 N CA -2.099 50.841 53.050 -0.184 0.000 0.961 72 N CB 1.465 39.868 38.487 -0.139 0.000 1.075 72 N HN 0.019 nan 8.380 nan 0.000 0.478 73 P HA 0.110 nan 4.420 nan 0.000 0.257 73 P C -0.206 177.019 177.300 -0.126 0.000 1.281 73 P CA 0.131 63.153 63.100 -0.130 0.000 0.826 73 P CB 0.268 31.903 31.700 -0.108 0.000 1.237 74 M N 1.757 121.273 119.600 -0.140 0.000 2.465 74 M HA 0.462 4.942 4.480 0.000 0.000 0.316 74 M C -1.576 174.616 176.300 -0.178 0.000 1.121 74 M CA -1.018 54.181 55.300 -0.168 0.000 0.934 74 M CB 1.823 34.307 32.600 -0.194 0.000 1.692 74 M HN -0.174 nan 8.290 nan 0.000 0.444 75 D N 1.641 121.931 120.400 -0.184 0.000 2.615 75 D HA 0.326 4.967 4.640 0.000 0.000 0.267 75 D C -0.111 176.084 176.300 -0.174 0.000 1.236 75 D CA -0.800 53.107 54.000 -0.155 0.000 0.839 75 D CB 0.719 41.452 40.800 -0.111 0.000 1.380 75 D HN 0.531 nan 8.370 nan 0.000 0.433 76 L N 0.032 121.169 121.223 -0.143 0.000 2.131 76 L HA -0.077 4.263 4.340 0.000 0.000 0.210 76 L C 1.538 178.501 176.870 0.155 0.000 1.092 76 L CA 1.197 55.997 54.840 -0.067 0.000 0.759 76 L CB -0.694 41.281 42.059 -0.139 0.000 0.903 76 L HN 0.447 nan 8.230 nan 0.000 0.435 77 N N -0.811 117.982 118.700 0.154 0.000 2.142 77 N HA -0.151 4.589 4.740 0.000 0.000 0.186 77 N C 1.729 177.281 175.510 0.070 0.000 1.023 77 N CA 1.773 54.963 53.050 0.233 0.000 0.852 77 N CB -0.246 38.351 38.487 0.184 0.000 0.998 77 N HN 0.152 nan 8.380 nan 0.000 0.424 78 T N 0.934 115.472 114.554 -0.026 0.000 2.720 78 T HA -0.091 4.260 4.350 0.000 0.000 0.268 78 T C 1.889 176.518 174.700 -0.117 0.000 1.037 78 T CA 0.915 62.954 62.100 -0.102 0.000 1.144 78 T CB -0.331 68.450 68.868 -0.145 0.000 0.864 78 T HN 0.188 nan 8.240 nan 0.000 0.444 79 I N 0.741 121.253 120.570 -0.096 0.000 2.226 79 I HA -0.178 3.992 4.170 0.000 0.000 0.245 79 I C 2.594 178.754 176.117 0.072 0.000 1.100 79 I CA 1.310 62.582 61.300 -0.047 0.000 1.374 79 I CB -0.301 37.521 38.000 -0.296 0.000 1.057 79 I HN 0.205 nan 8.210 nan 0.000 0.413 80 K N 1.545 121.995 120.400 0.083 0.000 2.026 80 K HA -0.251 4.069 4.320 0.000 0.000 0.208 80 K C 2.248 178.862 176.600 0.023 0.000 1.048 80 K CA 1.605 57.936 56.287 0.074 0.000 0.929 80 K CB -0.081 32.452 32.500 0.056 0.000 0.713 80 K HN 0.077 nan 8.250 nan 0.000 0.439 81 K N 0.515 120.908 120.400 -0.011 0.000 2.032 81 K HA -0.176 4.145 4.320 0.000 0.000 0.209 81 K C 2.179 178.732 176.600 -0.078 0.000 1.048 81 K CA 1.595 57.852 56.287 -0.049 0.000 0.927 81 K CB -0.000 32.455 32.500 -0.075 0.000 0.712 81 K HN 0.148 nan 8.250 nan 0.000 0.441 82 R N 0.304 120.712 120.500 -0.153 0.000 2.075 82 R HA -0.077 4.263 4.340 0.000 0.000 0.232 82 R C 2.459 178.719 176.300 -0.066 0.000 1.126 82 R CA 1.295 57.226 56.100 -0.282 0.000 0.963 82 R CB -0.353 29.489 30.300 -0.763 0.000 0.858 82 R HN 0.200 nan 8.270 nan 0.000 0.435 83 L N 0.684 122.002 121.223 0.157 0.000 2.083 83 L HA -0.188 4.152 4.340 0.000 0.000 0.209 83 L C 2.053 178.992 176.870 0.115 0.000 1.083 83 L CA 1.495 56.479 54.840 0.241 0.000 0.752 83 L CB -0.272 41.933 42.059 0.244 0.000 0.899 83 L HN 0.215 nan 8.230 nan 0.000 0.433 84 E N -0.318 119.916 120.200 0.056 0.000 2.285 84 E HA -0.091 4.259 4.350 0.000 0.000 0.194 84 E C 0.999 177.612 176.600 0.021 0.000 0.997 84 E CA 0.593 57.009 56.400 0.027 0.000 0.845 84 E CB 0.020 29.719 29.700 -0.001 0.000 0.782 84 E HN 0.571 nan 8.360 nan 0.000 0.491 85 N N 0.075 118.784 118.700 0.016 0.000 2.279 85 N HA 0.048 4.788 4.740 0.000 0.000 0.226 85 N C -0.265 175.268 175.510 0.039 0.000 1.126 85 N CA 0.315 53.377 53.050 0.019 0.000 0.846 85 N CB 0.652 39.145 38.487 0.010 0.000 1.050 85 N HN -0.021 nan 8.380 nan 0.000 0.502 86 K N 0.165 120.597 120.400 0.052 0.000 3.077 86 K HA -0.268 4.053 4.320 0.000 0.000 0.264 86 K C 0.220 176.843 176.600 0.038 0.000 1.008 86 K CA 1.378 57.700 56.287 0.057 0.000 0.740 86 K CB -3.181 29.341 32.500 0.036 0.000 1.273 86 K HN 0.653 nan 8.250 nan 0.000 0.477 87 Y N -0.856 119.346 120.300 -0.164 0.000 2.365 87 Y HA 0.300 4.851 4.550 0.000 0.000 0.293 87 Y C 0.718 176.467 175.900 -0.253 0.000 1.119 87 Y CA 0.689 58.619 58.100 -0.283 0.000 1.203 87 Y CB 0.536 38.699 38.460 -0.495 0.000 1.026 87 Y HN 0.521 nan 8.280 nan 0.000 0.549 88 Y N 0.428 120.822 120.300 0.158 0.000 2.365 88 Y HA 0.399 4.950 4.550 0.000 0.000 0.340 88 Y C 1.227 177.139 175.900 0.019 0.000 1.016 88 Y CA -0.581 57.575 58.100 0.094 0.000 1.196 88 Y CB 0.908 39.460 38.460 0.153 0.000 1.167 88 Y HN 0.147 nan 8.280 nan 0.000 0.509 89 A N 3.518 126.410 122.820 0.121 0.000 1.933 89 A HA -0.088 4.232 4.320 0.000 0.000 0.218 89 A C 0.932 178.575 177.584 0.098 0.000 1.175 89 A CA 1.305 53.382 52.037 0.067 0.000 0.628 89 A CB -0.094 18.920 19.000 0.024 0.000 0.814 89 A HN 0.649 nan 8.150 nan 0.000 0.444 90 K N -2.725 117.753 120.400 0.130 0.000 2.523 90 K HA 0.576 4.897 4.320 0.000 0.000 0.257 90 K C 0.372 177.019 176.600 0.079 0.000 0.932 90 K CA -0.000 56.340 56.287 0.089 0.000 0.812 90 K CB 1.697 34.236 32.500 0.065 0.000 1.326 90 K HN 0.004 nan 8.250 nan 0.000 0.433 91 A N 1.679 124.527 122.820 0.047 0.000 2.067 91 A HA -0.071 4.249 4.320 0.000 0.000 0.219 91 A C 1.499 179.077 177.584 -0.010 0.000 1.158 91 A CA 1.813 53.855 52.037 0.009 0.000 0.661 91 A CB -0.459 18.563 19.000 0.037 0.000 0.801 91 A HN 0.748 nan 8.150 nan 0.000 0.452 92 S N 0.178 115.890 115.700 0.021 0.000 2.399 92 S HA -0.193 4.277 4.470 0.000 0.000 0.231 92 S C 1.649 176.271 174.600 0.036 0.000 1.022 92 S CA 1.542 59.764 58.200 0.036 0.000 0.983 92 S CB -0.284 62.942 63.200 0.042 0.000 0.803 92 S HN 0.755 nan 8.310 nan 0.000 0.480 93 E N 0.045 120.264 120.200 0.032 0.000 2.150 93 E HA -0.125 4.225 4.350 0.000 0.000 0.193 93 E C 2.249 178.794 176.600 -0.092 0.000 0.985 93 E CA 0.919 57.366 56.400 0.079 0.000 0.814 93 E CB -0.210 29.646 29.700 0.260 0.000 0.752 93 E HN 0.562 nan 8.360 nan 0.000 0.466 94 C N 0.590 119.614 119.300 -0.460 0.000 2.476 94 C HA -0.078 4.382 4.460 0.000 0.000 0.278 94 C C 2.387 177.361 174.990 -0.027 0.000 1.274 94 C CA 0.189 58.782 59.018 -0.708 0.000 1.713 94 C CB -0.746 26.562 27.740 -0.719 0.000 2.039 94 C HN 0.339 nan 8.230 nan 0.000 0.484 95 I N 1.444 122.099 120.570 0.142 0.000 2.194 95 I HA -0.189 3.981 4.170 0.000 0.000 0.246 95 I C 2.422 178.689 176.117 0.250 0.000 1.093 95 I CA 1.731 63.227 61.300 0.328 0.000 1.355 95 I CB -1.789 36.342 38.000 0.218 0.000 1.046 95 I HN 0.523 nan 8.210 nan 0.000 0.413 96 E N 0.488 120.769 120.200 0.135 0.000 2.085 96 E HA -0.247 4.103 4.350 0.000 0.000 0.194 96 E C 1.785 178.425 176.600 0.067 0.000 0.994 96 E CA 1.511 57.974 56.400 0.104 0.000 0.801 96 E CB -0.073 29.684 29.700 0.095 0.000 0.743 96 E HN 0.471 nan 8.360 nan 0.000 0.453 97 D N -0.157 120.261 120.400 0.030 0.000 2.117 97 D HA -0.123 4.518 4.640 0.000 0.000 0.198 97 D C 1.651 177.824 176.300 -0.212 0.000 0.982 97 D CA 0.809 54.764 54.000 -0.076 0.000 0.828 97 D CB -0.272 40.481 40.800 -0.077 0.000 0.967 97 D HN 0.085 nan 8.370 nan 0.000 0.464 98 F N 1.102 120.949 119.950 -0.171 0.000 2.126 98 F HA -0.180 4.348 4.527 0.000 0.000 0.299 98 F C 2.225 177.848 175.800 -0.295 0.000 1.096 98 F CA 1.133 58.899 58.000 -0.390 0.000 1.255 98 F CB -0.696 37.997 39.000 -0.512 0.000 0.997 98 F HN -0.039 nan 8.300 nan 0.000 0.479 99 N N -0.278 118.495 118.700 0.122 0.000 2.120 99 N HA -0.167 4.573 4.740 0.000 0.000 0.188 99 N C 1.623 177.148 175.510 0.025 0.000 1.024 99 N CA 2.084 55.214 53.050 0.134 0.000 0.852 99 N CB -0.449 38.127 38.487 0.148 0.000 1.003 99 N HN 0.149 nan 8.380 nan 0.000 0.424 100 T N 0.454 114.989 114.554 -0.032 0.000 2.684 100 T HA -0.169 4.181 4.350 0.000 0.000 0.267 100 T C 1.873 176.489 174.700 -0.141 0.000 1.036 100 T CA 1.379 63.443 62.100 -0.060 0.000 1.148 100 T CB -0.286 68.549 68.868 -0.054 0.000 0.863 100 T HN 0.300 nan 8.240 nan 0.000 0.436 101 M N -0.036 119.395 119.600 -0.281 0.000 2.067 101 M HA -0.093 4.388 4.480 0.000 0.000 0.260 101 M C 1.767 177.786 176.300 -0.469 0.000 1.069 101 M CA 1.901 56.950 55.300 -0.417 0.000 1.117 101 M CB -0.231 31.968 32.600 -0.667 0.000 1.334 101 M HN 0.195 nan 8.290 nan 0.000 0.407 102 F N -0.061 119.683 119.950 -0.342 0.000 2.146 102 F HA -0.139 4.388 4.527 0.000 0.000 0.298 102 F C 2.688 178.100 175.800 -0.645 0.000 1.096 102 F CA 1.460 59.107 58.000 -0.588 0.000 1.275 102 F CB -1.190 37.548 39.000 -0.437 0.000 1.008 102 F HN 0.169 nan 8.300 nan 0.000 0.480 103 S N 0.015 115.661 115.700 -0.090 0.000 2.368 103 S HA -0.184 4.286 4.470 0.000 0.000 0.225 103 S C 1.909 176.492 174.600 -0.029 0.000 1.030 103 S CA 1.191 59.387 58.200 -0.007 0.000 0.999 103 S CB -0.518 62.712 63.200 0.050 0.000 0.844 103 S HN 0.410 nan 8.310 nan 0.000 0.459 104 N N 0.644 119.332 118.700 -0.019 0.000 2.149 104 N HA -0.140 4.600 4.740 0.000 0.000 0.188 104 N C 2.016 177.572 175.510 0.076 0.000 1.019 104 N CA 1.199 54.307 53.050 0.097 0.000 0.857 104 N CB -0.423 38.105 38.487 0.068 0.000 0.997 104 N HN 0.422 nan 8.380 nan 0.000 0.426 105 C N 0.717 119.969 119.300 -0.080 0.000 2.432 105 C HA -0.135 4.325 4.460 0.000 0.000 0.277 105 C C 2.441 177.446 174.990 0.026 0.000 1.249 105 C CA 0.566 59.549 59.018 -0.058 0.000 1.725 105 C CB -1.376 26.278 27.740 -0.144 0.000 2.028 105 C HN 0.405 nan 8.230 nan 0.000 0.477 106 Y N 0.249 120.574 120.300 0.042 0.000 2.314 106 Y HA 0.061 4.611 4.550 0.000 0.000 0.293 106 Y C 2.151 178.006 175.900 -0.075 0.000 1.129 106 Y CA 0.905 59.001 58.100 -0.005 0.000 1.201 106 Y CB -1.119 37.337 38.460 -0.008 0.000 0.999 106 Y HN 0.283 nan 8.280 nan 0.000 0.541 107 L N -1.299 119.908 121.223 -0.026 0.000 2.131 107 L HA -0.105 4.236 4.340 0.000 0.000 0.206 107 L C 0.893 177.499 176.870 -0.439 0.000 1.087 107 L CA 1.823 56.466 54.840 -0.329 0.000 0.767 107 L CB -0.623 41.057 42.059 -0.631 0.000 0.917 107 L HN 0.152 nan 8.230 nan 0.000 0.441 108 Y N -0.470 119.856 120.300 0.044 0.000 2.607 108 Y HA 0.365 4.915 4.550 0.000 0.000 0.266 108 Y C 0.392 176.309 175.900 0.029 0.000 1.178 108 Y CA -0.838 57.278 58.100 0.027 0.000 1.226 108 Y CB -0.223 38.239 38.460 0.003 0.000 1.144 108 Y HN 0.166 nan 8.280 nan 0.000 0.528 109 N N -0.039 118.733 118.700 0.119 0.000 2.509 109 N HA 0.312 5.053 4.740 0.000 0.000 0.280 109 N C -0.925 174.626 175.510 0.069 0.000 1.306 109 N CA -0.932 52.174 53.050 0.093 0.000 0.782 109 N CB 1.906 40.444 38.487 0.084 0.000 1.493 109 N HN -0.029 nan 8.380 nan 0.000 0.498 110 K N 1.340 121.773 120.400 0.054 0.000 2.144 110 K HA 0.372 4.693 4.320 0.000 0.000 0.270 110 K C -2.259 174.359 176.600 0.031 0.000 1.005 110 K CA -1.471 54.837 56.287 0.035 0.000 0.932 110 K CB 0.760 33.276 32.500 0.027 0.000 1.021 110 K HN 0.304 nan 8.250 nan 0.000 0.462 111 P HA -0.024 nan 4.420 nan 0.000 0.268 111 P C 0.534 177.834 177.300 0.001 0.000 1.204 111 P CA 0.512 63.610 63.100 -0.003 0.000 0.768 111 P CB 0.729 32.412 31.700 -0.028 0.000 0.842 112 G N 1.880 110.681 108.800 0.002 0.000 2.234 112 G HA2 -0.185 3.776 3.960 0.000 0.000 0.235 112 G HA3 -0.185 3.776 3.960 0.000 0.000 0.235 112 G C -0.050 174.854 174.900 0.005 0.000 0.997 112 G CA -0.207 44.894 45.100 0.002 0.000 0.623 112 G HN 0.513 nan 8.290 nan 0.000 0.514 113 D N 1.078 121.485 120.400 0.012 0.000 2.423 113 D HA 0.367 5.007 4.640 0.000 0.000 0.238 113 D C 1.299 177.593 176.300 -0.010 0.000 1.142 113 D CA -0.266 53.738 54.000 0.008 0.000 0.884 113 D CB 0.529 41.341 40.800 0.020 0.000 1.199 113 D HN 0.070 nan 8.370 nan 0.000 0.438 114 D N 0.904 121.285 120.400 -0.033 0.000 2.133 114 D HA -0.170 4.470 4.640 0.000 0.000 0.195 114 D C 1.903 178.133 176.300 -0.117 0.000 0.997 114 D CA 0.725 54.676 54.000 -0.082 0.000 0.840 114 D CB -0.066 40.686 40.800 -0.081 0.000 0.947 114 D HN 0.431 nan 8.370 nan 0.000 0.452 115 I N 0.025 120.542 120.570 -0.088 0.000 2.394 115 I HA -0.204 3.967 4.170 0.000 0.000 0.251 115 I C 1.913 178.077 176.117 0.078 0.000 1.136 115 I CA 0.619 61.866 61.300 -0.088 0.000 1.425 115 I CB 0.254 38.168 38.000 -0.143 0.000 1.079 115 I HN -0.145 nan 8.210 nan 0.000 0.425 116 V N 1.031 121.003 119.914 0.096 0.000 2.323 116 V HA -0.260 3.861 4.120 0.000 0.000 0.244 116 V C 2.322 178.511 176.094 0.157 0.000 1.041 116 V CA 1.631 64.052 62.300 0.202 0.000 1.025 116 V CB -0.469 31.456 31.823 0.170 0.000 0.656 116 V HN 0.378 nan 8.190 nan 0.000 0.451 117 L N -1.074 120.178 121.223 0.049 0.000 2.083 117 L HA -0.228 4.112 4.340 0.000 0.000 0.209 117 L C 2.494 179.376 176.870 0.020 0.000 1.083 117 L CA 1.699 56.552 54.840 0.022 0.000 0.752 117 L CB -0.463 41.584 42.059 -0.021 0.000 0.899 117 L HN 0.331 nan 8.230 nan 0.000 0.433 118 M N -0.830 118.723 119.600 -0.078 0.000 2.123 118 M HA -0.124 4.356 4.480 0.000 0.000 0.263 118 M C 2.578 178.993 176.300 0.193 0.000 1.069 118 M CA 1.695 56.944 55.300 -0.084 0.000 1.133 118 M CB -0.456 31.975 32.600 -0.281 0.000 1.356 118 M HN 0.281 nan 8.290 nan 0.000 0.415 119 A N 0.192 123.152 122.820 0.233 0.000 1.908 119 A HA -0.239 4.082 4.320 0.000 0.000 0.218 119 A C 1.998 179.638 177.584 0.093 0.000 1.181 119 A CA 1.750 53.838 52.037 0.086 0.000 0.627 119 A CB -0.775 18.283 19.000 0.096 0.000 0.818 119 A HN 0.579 nan 8.150 nan 0.000 0.445 120 Q N -0.844 119.063 119.800 0.178 0.000 2.119 120 Q HA -0.066 4.274 4.340 0.000 0.000 0.201 120 Q C 2.437 178.439 176.000 0.002 0.000 0.972 120 Q CA 1.226 57.075 55.803 0.077 0.000 0.847 120 Q CB -0.368 28.390 28.738 0.034 0.000 0.903 120 Q HN 0.706 nan 8.270 nan 0.000 0.433 121 A N 0.947 123.813 122.820 0.077 0.000 1.877 121 A HA -0.164 4.156 4.320 0.000 0.000 0.216 121 A C 2.038 179.534 177.584 -0.146 0.000 1.186 121 A CA 0.968 53.045 52.037 0.066 0.000 0.620 121 A CB -0.720 18.485 19.000 0.341 0.000 0.822 121 A HN 0.314 nan 8.150 nan 0.000 0.443 122 L N -0.746 120.357 121.223 -0.201 0.000 2.042 122 L HA -0.212 4.128 4.340 0.000 0.000 0.210 122 L C 2.721 179.487 176.870 -0.173 0.000 1.076 122 L CA 2.054 56.744 54.840 -0.251 0.000 0.749 122 L CB -0.443 41.544 42.059 -0.120 0.000 0.893 122 L HN 0.626 nan 8.230 nan 0.000 0.432 123 E N 0.187 120.153 120.200 -0.390 0.000 2.153 123 E HA -0.286 4.064 4.350 0.000 0.000 0.194 123 E C 2.166 178.637 176.600 -0.215 0.000 0.988 123 E CA 1.157 57.149 56.400 -0.680 0.000 0.811 123 E CB 0.151 29.264 29.700 -0.978 0.000 0.746 123 E HN 0.330 nan 8.360 nan 0.000 0.466 124 K N 0.341 120.657 120.400 -0.140 0.000 2.057 124 K HA -0.164 4.157 4.320 0.000 0.000 0.206 124 K C 2.309 178.887 176.600 -0.037 0.000 1.050 124 K CA 0.945 57.190 56.287 -0.071 0.000 0.935 124 K CB -0.124 32.351 32.500 -0.041 0.000 0.715 124 K HN 0.112 nan 8.250 nan 0.000 0.439 125 L N 0.962 122.175 121.223 -0.018 0.000 2.017 125 L HA -0.117 4.224 4.340 0.000 0.000 0.208 125 L C 2.024 178.912 176.870 0.030 0.000 1.073 125 L CA 1.618 56.472 54.840 0.022 0.000 0.745 125 L CB -0.890 41.204 42.059 0.059 0.000 0.894 125 L HN 0.239 nan 8.230 nan 0.000 0.432 126 F N 0.180 120.055 119.950 -0.125 0.000 2.065 126 F HA -0.308 4.219 4.527 0.000 0.000 0.298 126 F C 2.270 177.984 175.800 -0.144 0.000 1.112 126 F CA 2.397 60.300 58.000 -0.162 0.000 1.212 126 F CB -0.369 38.512 39.000 -0.199 0.000 0.975 126 F HN 0.123 nan 8.300 nan 0.000 0.476 127 M N -0.214 119.262 119.600 -0.206 0.000 2.159 127 M HA -0.237 4.243 4.480 0.000 0.000 0.263 127 M C 2.386 178.561 176.300 -0.209 0.000 1.063 127 M CA 1.954 57.086 55.300 -0.280 0.000 1.110 127 M CB -0.712 31.809 32.600 -0.132 0.000 1.374 127 M HN 0.374 nan 8.290 nan 0.000 0.411 128 Q N 0.860 120.586 119.800 -0.123 0.000 2.084 128 Q HA -0.197 4.144 4.340 0.000 0.000 0.202 128 Q C 1.831 177.786 176.000 -0.074 0.000 0.978 128 Q CA 1.314 57.070 55.803 -0.077 0.000 0.844 128 Q CB 0.100 28.817 28.738 -0.035 0.000 0.898 128 Q HN 0.353 nan 8.270 nan 0.000 0.426 129 K N 0.532 120.879 120.400 -0.088 0.000 2.057 129 K HA -0.100 4.220 4.320 0.000 0.000 0.207 129 K C 2.259 178.834 176.600 -0.042 0.000 1.049 129 K CA 0.947 57.213 56.287 -0.034 0.000 0.931 129 K CB -0.358 32.114 32.500 -0.046 0.000 0.714 129 K HN 0.342 nan 8.250 nan 0.000 0.440 130 L N 0.814 121.884 121.223 -0.255 0.000 2.042 130 L HA -0.199 4.141 4.340 0.000 0.000 0.210 130 L C 2.550 179.320 176.870 -0.167 0.000 1.076 130 L CA 0.988 55.674 54.840 -0.257 0.000 0.749 130 L CB -0.628 41.167 42.059 -0.439 0.000 0.893 130 L HN 0.112 nan 8.230 nan 0.000 0.432 131 S N -0.216 115.398 115.700 -0.144 0.000 2.368 131 S HA -0.292 4.178 4.470 0.000 0.000 0.226 131 S C 1.763 176.308 174.600 -0.092 0.000 1.044 131 S CA 1.636 59.774 58.200 -0.104 0.000 1.062 131 S CB -0.255 62.897 63.200 -0.080 0.000 0.931 131 S HN 0.500 nan 8.310 nan 0.000 0.440 132 Q N 0.143 119.906 119.800 -0.062 0.000 2.466 132 Q HA 0.188 4.528 4.340 0.000 0.000 0.210 132 Q C 0.753 176.664 176.000 -0.148 0.000 0.961 132 Q CA -0.099 55.675 55.803 -0.048 0.000 0.953 132 Q CB -0.136 28.622 28.738 0.033 0.000 1.011 132 Q HN 0.597 nan 8.270 nan 0.000 0.516 133 M N 0.000 119.438 119.600 -0.271 0.000 2.572 133 M HA 0.000 4.480 4.480 0.000 0.000 0.227 133 M CA 0.000 54.865 55.300 -0.724 0.000 0.988 133 M CB 0.000 32.285 32.600 -0.525 0.000 1.302 133 M HN 0.000 nan 8.290 nan 0.000 0.411