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 3fp5_1_A DATA FIRST_RESID 1 DATA SEQUENCE SHMSKAKFDK AVEIVQSLPK DGPIKPTQDE QLYFYKYFKQ ATVGDVNISR DATA SEQUENCE PGLMDFTGKA KWDAWKSVEG TSKEVAYQKY VEKLLEILKK ADTEESKKYI DATA SEQUENCE AEIEAA 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.655 174.600 0.092 0.000 1.055 1 S CA 0.000 58.241 58.200 0.068 0.000 1.107 1 S CB 0.000 63.237 63.200 0.062 0.000 0.593 2 H N 1.612 120.701 119.070 0.031 0.000 3.034 2 H HA 0.490 5.054 4.556 0.014 0.000 0.324 2 H C -0.348 175.017 175.328 0.062 0.000 1.015 2 H CA 0.687 56.761 56.048 0.043 0.000 1.429 2 H CB 0.334 30.117 29.762 0.035 0.000 1.429 2 H HN 0.465 nan 8.280 nan 0.000 0.585 3 M N 4.598 123.933 119.600 -0.442 0.000 2.327 3 M HA 0.287 4.775 4.480 0.013 0.000 0.298 3 M C -0.921 175.130 176.300 -0.416 0.000 1.065 3 M CA -0.506 54.609 55.300 -0.309 0.000 0.916 3 M CB 1.551 34.139 32.600 -0.020 0.000 1.630 3 M HN 0.658 nan 8.290 nan 0.000 0.442 4 S N 3.313 118.813 115.700 -0.334 0.000 2.601 4 S HA 0.342 4.819 4.470 0.013 0.000 0.271 4 S C 0.863 175.269 174.600 -0.322 0.000 1.305 4 S CA -0.488 57.585 58.200 -0.211 0.000 1.022 4 S CB 1.127 64.296 63.200 -0.051 0.000 0.940 4 S HN 0.925 nan 8.310 nan 0.000 0.525 5 K N 1.384 121.545 120.400 -0.399 0.000 2.103 5 K HA -0.141 4.186 4.320 0.013 0.000 0.207 5 K C 2.146 178.569 176.600 -0.295 0.000 1.048 5 K CA 1.335 57.218 56.287 -0.673 0.000 0.930 5 K CB -0.801 31.502 32.500 -0.329 0.000 0.716 5 K HN 0.803 nan 8.250 nan 0.000 0.444 6 A N 1.423 124.149 122.820 -0.156 0.000 1.902 6 A HA -0.184 4.144 4.320 0.013 0.000 0.217 6 A C 1.897 179.429 177.584 -0.086 0.000 1.181 6 A CA 1.676 53.659 52.037 -0.090 0.000 0.623 6 A CB -0.329 18.643 19.000 -0.047 0.000 0.818 6 A HN 0.301 nan 8.150 nan 0.000 0.443 7 K N -1.649 118.706 120.400 -0.074 0.000 2.097 7 K HA -0.078 4.250 4.320 0.013 0.000 0.205 7 K C 1.782 178.368 176.600 -0.024 0.000 1.050 7 K CA 1.370 57.637 56.287 -0.034 0.000 0.938 7 K CB -0.326 32.173 32.500 -0.001 0.000 0.718 7 K HN 0.512 nan 8.250 nan 0.000 0.442 8 F N 2.961 122.772 119.950 -0.232 0.000 2.095 8 F HA -0.255 4.282 4.527 0.016 0.000 0.298 8 F C 1.584 177.253 175.800 -0.217 0.000 1.104 8 F CA 1.733 59.588 58.000 -0.242 0.000 1.232 8 F CB -0.197 38.488 39.000 -0.526 0.000 0.987 8 F HN 0.004 nan 8.300 nan 0.000 0.475 9 D N 0.309 120.528 120.400 -0.302 0.000 2.144 9 D HA -0.171 4.476 4.640 0.013 0.000 0.199 9 D C 2.136 178.264 176.300 -0.286 0.000 0.984 9 D CA 1.275 55.071 54.000 -0.339 0.000 0.834 9 D CB -0.364 40.351 40.800 -0.142 0.000 0.955 9 D HN 0.189 nan 8.370 nan 0.000 0.465 10 K N 1.337 121.623 120.400 -0.191 0.000 2.057 10 K HA -0.014 4.314 4.320 0.013 0.000 0.207 10 K C 1.837 178.340 176.600 -0.162 0.000 1.049 10 K CA 1.459 57.658 56.287 -0.147 0.000 0.931 10 K CB -0.621 31.826 32.500 -0.088 0.000 0.714 10 K HN 0.002 nan 8.250 nan 0.000 0.440 11 A N 0.156 122.892 122.820 -0.140 0.000 1.908 11 A HA -0.133 4.194 4.320 0.013 0.000 0.218 11 A C 2.359 179.882 177.584 -0.102 0.000 1.181 11 A CA 2.001 54.008 52.037 -0.049 0.000 0.627 11 A CB -0.897 18.199 19.000 0.159 0.000 0.818 11 A HN 0.128 nan 8.150 nan 0.000 0.445 12 V N 0.072 119.783 119.914 -0.339 0.000 2.295 12 V HA -0.296 3.831 4.120 0.013 0.000 0.246 12 V C 2.555 178.494 176.094 -0.258 0.000 1.049 12 V CA 2.384 64.462 62.300 -0.370 0.000 1.024 12 V CB -0.745 30.718 31.823 -0.600 0.000 0.648 12 V HN 0.800 nan 8.190 nan 0.000 0.447 13 E N -0.025 120.032 120.200 -0.239 0.000 2.085 13 E HA -0.244 4.113 4.350 0.013 0.000 0.194 13 E C 2.188 178.658 176.600 -0.216 0.000 0.994 13 E CA 1.841 58.123 56.400 -0.198 0.000 0.801 13 E CB -0.168 29.429 29.700 -0.172 0.000 0.743 13 E HN 0.625 nan 8.360 nan 0.000 0.453 14 I N 0.275 120.701 120.570 -0.240 0.000 2.202 14 I HA -0.253 3.924 4.170 0.013 0.000 0.242 14 I C 2.446 178.407 176.117 -0.260 0.000 1.091 14 I CA 0.695 61.814 61.300 -0.302 0.000 1.368 14 I CB -0.182 37.629 38.000 -0.314 0.000 1.058 14 I HN 0.057 nan 8.210 nan 0.000 0.410 15 V N 0.445 120.200 119.914 -0.265 0.000 2.287 15 V HA -0.336 3.792 4.120 0.013 0.000 0.248 15 V C 2.373 178.326 176.094 -0.234 0.000 1.053 15 V CA 1.927 64.029 62.300 -0.329 0.000 1.027 15 V CB -0.742 30.753 31.823 -0.545 0.000 0.646 15 V HN 0.489 nan 8.190 nan 0.000 0.447 16 Q N 0.000 119.672 119.800 -0.213 0.000 2.291 16 Q HA -0.161 4.187 4.340 0.013 0.000 0.206 16 Q C 2.369 178.290 176.000 -0.133 0.000 0.976 16 Q CA 1.662 57.363 55.803 -0.170 0.000 0.875 16 Q CB -0.226 28.408 28.738 -0.173 0.000 0.927 16 Q HN 0.799 nan 8.270 nan 0.000 0.450 17 S N -0.179 115.433 115.700 -0.147 0.000 2.470 17 S HA 0.022 4.500 4.470 0.013 0.000 0.225 17 S C 0.792 175.344 174.600 -0.080 0.000 1.006 17 S CA -0.192 57.935 58.200 -0.122 0.000 0.934 17 S CB -0.130 62.965 63.200 -0.173 0.000 0.778 17 S HN 0.185 nan 8.310 nan 0.000 0.517 18 L N 2.834 124.011 121.223 -0.077 0.000 2.455 18 L HA 0.349 4.697 4.340 0.013 0.000 0.272 18 L C -2.202 174.658 176.870 -0.016 0.000 1.174 18 L CA -1.731 53.093 54.840 -0.026 0.000 0.869 18 L CB -0.263 41.783 42.059 -0.020 0.000 1.130 18 L HN 0.145 nan 8.230 nan 0.000 0.474 19 P HA 0.086 nan 4.420 nan 0.000 0.274 19 P C 0.335 177.639 177.300 0.006 0.000 1.231 19 P CA -0.590 62.511 63.100 0.002 0.000 0.790 19 P CB 0.814 32.519 31.700 0.009 0.000 0.951 20 K N 0.738 121.141 120.400 0.004 0.000 2.097 20 K HA -0.153 4.174 4.320 0.013 0.000 0.206 20 K C -0.029 176.578 176.600 0.011 0.000 1.049 20 K CA 1.339 57.631 56.287 0.008 0.000 0.933 20 K CB -0.130 32.373 32.500 0.006 0.000 0.717 20 K HN 0.527 nan 8.250 nan 0.000 0.442 21 D N -0.685 119.721 120.400 0.010 0.000 2.381 21 D HA 0.433 5.081 4.640 0.013 0.000 0.235 21 D C -0.854 175.453 176.300 0.012 0.000 1.068 21 D CA -0.237 53.769 54.000 0.010 0.000 0.832 21 D CB 1.510 42.314 40.800 0.006 0.000 1.101 21 D HN 0.284 nan 8.370 nan 0.000 0.515 22 G N 2.888 111.697 108.800 0.015 0.000 2.451 22 G HA2 0.255 4.222 3.960 0.013 0.000 0.292 22 G HA3 0.255 4.222 3.960 0.013 0.000 0.292 22 G C -2.148 172.762 174.900 0.016 0.000 1.427 22 G CA -0.905 44.205 45.100 0.017 0.000 0.792 22 G HN 0.279 nan 8.290 nan 0.000 0.498 23 P HA 0.135 nan 4.420 nan 0.000 0.225 23 P C 0.469 177.777 177.300 0.013 0.000 1.156 23 P CA 0.690 63.794 63.100 0.006 0.000 0.787 23 P CB 0.509 32.205 31.700 -0.007 0.000 0.802 24 I N 0.630 121.218 120.570 0.031 0.000 2.388 24 I HA 0.286 4.463 4.170 0.013 0.000 0.281 24 I C 0.276 176.427 176.117 0.056 0.000 1.046 24 I CA -0.470 60.861 61.300 0.050 0.000 1.187 24 I CB 1.040 39.092 38.000 0.087 0.000 1.351 24 I HN -0.240 nan 8.210 nan 0.000 0.472 25 K N 7.919 128.349 120.400 0.050 0.000 2.640 25 K HA 0.500 4.828 4.320 0.013 0.000 0.245 25 K C -2.699 173.939 176.600 0.064 0.000 0.962 25 K CA -1.534 54.783 56.287 0.051 0.000 0.896 25 K CB 1.894 34.415 32.500 0.034 0.000 1.147 25 K HN 0.147 nan 8.250 nan 0.000 0.445 26 P HA 0.012 nan 4.420 nan 0.000 0.268 26 P C -0.260 177.084 177.300 0.074 0.000 1.205 26 P CA -0.208 62.967 63.100 0.124 0.000 0.771 26 P CB 0.762 32.618 31.700 0.260 0.000 0.858 27 T N -1.245 113.333 114.554 0.039 0.000 2.726 27 T HA 0.018 4.376 4.350 0.013 0.000 0.294 27 T C 1.255 175.980 174.700 0.041 0.000 1.013 27 T CA -0.287 61.829 62.100 0.026 0.000 0.996 27 T CB 0.477 69.347 68.868 0.003 0.000 1.016 27 T HN 0.520 nan 8.240 nan 0.000 0.529 28 Q N 0.146 119.967 119.800 0.034 0.000 2.061 28 Q HA -0.226 4.122 4.340 0.013 0.000 0.204 28 Q C 1.487 177.518 176.000 0.052 0.000 0.984 28 Q CA 2.212 58.040 55.803 0.042 0.000 0.846 28 Q CB -0.352 28.403 28.738 0.029 0.000 0.902 28 Q HN 0.770 nan 8.270 nan 0.000 0.421 29 D N 0.379 120.801 120.400 0.037 0.000 2.144 29 D HA -0.154 4.494 4.640 0.013 0.000 0.199 29 D C 1.629 177.956 176.300 0.046 0.000 0.984 29 D CA 1.315 55.342 54.000 0.045 0.000 0.834 29 D CB -0.098 40.718 40.800 0.027 0.000 0.955 29 D HN 0.452 nan 8.370 nan 0.000 0.465 30 E N 0.079 120.274 120.200 -0.009 0.000 2.150 30 E HA -0.126 4.231 4.350 0.013 0.000 0.193 30 E C 2.113 178.710 176.600 -0.005 0.000 0.985 30 E CA 0.555 56.886 56.400 -0.115 0.000 0.814 30 E CB 0.119 29.721 29.700 -0.164 0.000 0.752 30 E HN 0.235 nan 8.360 nan 0.000 0.466 31 Q N 0.284 120.173 119.800 0.147 0.000 2.119 31 Q HA -0.087 4.260 4.340 0.013 0.000 0.201 31 Q C 2.365 178.527 176.000 0.270 0.000 0.972 31 Q CA 0.836 56.802 55.803 0.273 0.000 0.847 31 Q CB -0.097 28.752 28.738 0.184 0.000 0.903 31 Q HN 0.374 nan 8.270 nan 0.000 0.433 32 L N -0.553 120.782 121.223 0.188 0.000 2.083 32 L HA -0.208 4.139 4.340 0.013 0.000 0.209 32 L C 2.365 179.377 176.870 0.236 0.000 1.083 32 L CA 1.241 56.200 54.840 0.197 0.000 0.752 32 L CB -0.497 41.639 42.059 0.128 0.000 0.899 32 L HN 0.199 nan 8.230 nan 0.000 0.433 33 Y N -0.349 119.977 120.300 0.043 0.000 2.163 33 Y HA -0.294 4.264 4.550 0.013 0.000 0.288 33 Y C 2.342 178.304 175.900 0.103 0.000 1.136 33 Y CA 1.560 59.661 58.100 0.002 0.000 1.147 33 Y CB -0.124 38.254 38.460 -0.136 0.000 0.987 33 Y HN -0.035 nan 8.280 nan 0.000 0.509 34 F N -1.057 119.101 119.950 0.347 0.000 2.126 34 F HA -0.249 4.279 4.527 0.002 0.000 0.299 34 F C 2.307 178.345 175.800 0.397 0.000 1.096 34 F CA 1.614 59.744 58.000 0.217 0.000 1.255 34 F CB -1.476 37.531 39.000 0.013 0.000 0.997 34 F HN 0.187 nan 8.300 nan 0.000 0.479 35 Y N 1.858 122.380 120.300 0.369 0.000 2.097 35 Y HA -0.293 4.264 4.550 0.011 0.000 0.282 35 Y C 2.562 178.547 175.900 0.142 0.000 1.152 35 Y CA 2.446 60.688 58.100 0.238 0.000 1.136 35 Y CB -0.570 37.966 38.460 0.126 0.000 0.975 35 Y HN 0.134 nan 8.280 nan 0.000 0.498 36 K N -1.500 118.941 120.400 0.068 0.000 2.057 36 K HA -0.226 4.102 4.320 0.013 0.000 0.207 36 K C 1.658 178.068 176.600 -0.317 0.000 1.049 36 K CA 1.947 58.113 56.287 -0.202 0.000 0.931 36 K CB -1.020 31.333 32.500 -0.246 0.000 0.714 36 K HN 0.352 nan 8.250 nan 0.000 0.440 37 Y N 0.159 120.484 120.300 0.042 0.000 2.395 37 Y HA -0.008 4.548 4.550 0.010 0.000 0.293 37 Y C 2.110 178.116 175.900 0.177 0.000 1.123 37 Y CA 0.290 58.456 58.100 0.109 0.000 1.227 37 Y CB -0.443 38.144 38.460 0.212 0.000 1.012 37 Y HN 0.090 nan 8.280 nan 0.000 0.552 38 F N 1.246 121.375 119.950 0.300 0.000 2.095 38 F HA -0.232 4.306 4.527 0.019 0.000 0.298 38 F C 2.053 177.740 175.800 -0.188 0.000 1.104 38 F CA 1.638 59.718 58.000 0.133 0.000 1.232 38 F CB -0.131 38.924 39.000 0.093 0.000 0.987 38 F HN -0.219 nan 8.300 nan 0.000 0.475 39 K N 0.123 120.181 120.400 -0.570 0.000 2.026 39 K HA -0.227 4.100 4.320 0.013 0.000 0.208 39 K C 2.054 178.283 176.600 -0.618 0.000 1.048 39 K CA 1.597 57.275 56.287 -1.015 0.000 0.929 39 K CB -0.911 30.305 32.500 -2.141 0.000 0.713 39 K HN 0.337 nan 8.250 nan 0.000 0.439 40 Q N 0.673 120.258 119.800 -0.358 0.000 2.170 40 Q HA -0.016 4.332 4.340 0.013 0.000 0.203 40 Q C 1.718 177.609 176.000 -0.181 0.000 0.976 40 Q CA 1.621 57.395 55.803 -0.049 0.000 0.858 40 Q CB -0.205 28.560 28.738 0.044 0.000 0.907 40 Q HN 0.317 nan 8.270 nan 0.000 0.433 41 A N -1.069 121.563 122.820 -0.314 0.000 2.067 41 A HA -0.038 4.290 4.320 0.013 0.000 0.217 41 A C 2.003 179.321 177.584 -0.444 0.000 1.156 41 A CA 1.599 53.319 52.037 -0.529 0.000 0.683 41 A CB -0.388 18.080 19.000 -0.887 0.000 0.808 41 A HN 0.572 nan 8.150 nan 0.000 0.455 42 T N -4.496 109.805 114.554 -0.422 0.000 3.111 42 T HA 0.088 4.445 4.350 0.013 0.000 0.236 42 T C 1.594 176.168 174.700 -0.210 0.000 0.984 42 T CA 1.038 62.936 62.100 -0.337 0.000 1.195 42 T CB -0.510 68.033 68.868 -0.541 0.000 0.929 42 T HN -0.029 nan 8.240 nan 0.000 0.431 43 V N 1.621 121.415 119.914 -0.200 0.000 2.535 43 V HA 0.422 4.550 4.120 0.013 0.000 0.246 43 V C 1.930 178.061 176.094 0.061 0.000 1.045 43 V CA 1.175 63.465 62.300 -0.017 0.000 1.058 43 V CB -1.194 30.684 31.823 0.092 0.000 0.689 43 V HN 1.109 nan 8.190 nan 0.000 0.461 44 G N 0.187 109.025 108.800 0.063 0.000 2.466 44 G HA2 -0.181 3.787 3.960 0.013 0.000 0.218 44 G HA3 -0.181 3.787 3.960 0.013 0.000 0.218 44 G C -0.877 174.152 174.900 0.215 0.000 1.237 44 G CA -0.185 44.959 45.100 0.073 0.000 0.954 44 G HN 0.294 nan 8.290 nan 0.000 0.580 45 D N 0.285 120.706 120.400 0.035 0.000 2.472 45 D HA 0.305 4.952 4.640 0.013 0.000 0.237 45 D C 1.080 177.150 176.300 -0.383 0.000 1.141 45 D CA 0.422 54.341 54.000 -0.134 0.000 0.875 45 D CB 1.374 42.081 40.800 -0.155 0.000 1.192 45 D HN 0.821 nan 8.370 nan 0.000 0.450 46 V N 2.930 122.216 119.914 -1.046 0.000 2.681 46 V HA -0.130 3.997 4.120 0.013 0.000 0.306 46 V C 0.882 176.517 176.094 -0.766 0.000 1.077 46 V CA 0.376 61.601 62.300 -1.793 0.000 1.224 46 V CB 0.162 30.901 31.823 -1.807 0.000 0.879 46 V HN 0.658 nan 8.190 nan 0.000 0.494 47 N N 5.863 124.239 118.700 -0.540 0.000 2.197 47 N HA 0.210 4.957 4.740 0.013 0.000 0.228 47 N C -0.384 175.127 175.510 0.002 0.000 1.212 47 N CA 0.167 53.134 53.050 -0.138 0.000 0.883 47 N CB 0.114 38.599 38.487 -0.004 0.000 1.107 47 N HN 0.716 nan 8.380 nan 0.000 0.519 48 I N -3.073 117.533 120.570 0.061 0.000 3.042 48 I HA 0.682 4.860 4.170 0.013 0.000 0.310 48 I C -0.214 176.075 176.117 0.286 0.000 1.117 48 I CA -1.321 60.087 61.300 0.179 0.000 1.003 48 I CB 2.101 40.251 38.000 0.251 0.000 1.228 48 I HN -0.036 nan 8.210 nan 0.000 0.443 49 S N 2.104 117.864 115.700 0.101 0.000 2.603 49 S HA 0.365 4.842 4.470 0.013 0.000 0.268 49 S C 0.108 174.417 174.600 -0.486 0.000 1.317 49 S CA -0.694 57.457 58.200 -0.083 0.000 1.012 49 S CB 1.087 64.215 63.200 -0.119 0.000 0.926 49 S HN 0.833 nan 8.310 nan 0.000 0.539 50 R N 1.280 121.100 120.500 -1.133 0.000 2.570 50 R HA 0.238 4.586 4.340 0.013 0.000 0.277 50 R C -2.427 173.468 176.300 -0.675 0.000 1.039 50 R CA -1.311 53.805 56.100 -1.640 0.000 1.065 50 R CB -0.200 29.131 30.300 -1.615 0.000 0.964 50 R HN 0.449 nan 8.270 nan 0.000 0.428 51 P HA 0.031 nan 4.420 nan 0.000 0.271 51 P C -0.433 176.733 177.300 -0.222 0.000 1.244 51 P CA -0.160 62.809 63.100 -0.218 0.000 0.793 51 P CB 0.447 32.084 31.700 -0.106 0.000 0.984 52 G N 0.132 108.829 108.800 -0.172 0.000 2.664 52 G HA2 0.034 4.001 3.960 0.013 0.000 0.242 52 G HA3 0.034 4.001 3.960 0.013 0.000 0.242 52 G C 1.032 175.809 174.900 -0.205 0.000 1.225 52 G CA -0.471 44.526 45.100 -0.172 0.000 0.849 52 G HN 0.475 nan 8.290 nan 0.000 0.581 53 L N 0.428 121.533 121.223 -0.197 0.000 2.191 53 L HA -0.089 4.259 4.340 0.013 0.000 0.212 53 L C 2.466 179.081 176.870 -0.425 0.000 1.103 53 L CA 0.794 55.501 54.840 -0.222 0.000 0.769 53 L CB -0.237 41.734 42.059 -0.146 0.000 0.908 53 L HN 0.414 nan 8.230 nan 0.000 0.438 54 M N -1.441 117.890 119.600 -0.447 0.000 2.495 54 M HA 0.080 4.568 4.480 0.013 0.000 0.237 54 M C -0.081 175.762 176.300 -0.763 0.000 1.131 54 M CA 0.477 55.341 55.300 -0.726 0.000 1.032 54 M CB -0.429 31.966 32.600 -0.342 0.000 1.513 54 M HN -0.009 nan 8.290 nan 0.000 0.488 55 D N 0.787 120.906 120.400 -0.469 0.000 2.517 55 D HA 0.134 4.781 4.640 0.013 0.000 0.220 55 D C 0.865 177.032 176.300 -0.223 0.000 1.158 55 D CA -0.041 53.803 54.000 -0.260 0.000 0.992 55 D CB 0.021 40.740 40.800 -0.135 0.000 1.058 55 D HN 0.083 nan 8.370 nan 0.000 0.516 56 F N 0.485 120.436 119.950 0.001 0.000 2.075 56 F HA -0.185 4.350 4.527 0.013 0.000 0.297 56 F C 2.580 178.385 175.800 0.008 0.000 1.113 56 F CA 0.954 58.958 58.000 0.006 0.000 1.218 56 F CB -0.862 38.140 39.000 0.004 0.000 0.984 56 F HN 0.148 nan 8.300 nan 0.000 0.472 57 T N -0.400 114.268 114.554 0.191 0.000 2.708 57 T HA -0.114 4.244 4.350 0.013 0.000 0.266 57 T C 2.377 177.103 174.700 0.044 0.000 1.037 57 T CA 1.485 63.639 62.100 0.090 0.000 1.146 57 T CB -1.100 67.804 68.868 0.059 0.000 0.865 57 T HN 0.436 nan 8.240 nan 0.000 0.435 58 G N 2.270 111.095 108.800 0.042 0.000 2.418 58 G HA2 -0.254 3.714 3.960 0.013 0.000 0.217 58 G HA3 -0.254 3.714 3.960 0.013 0.000 0.217 58 G C 1.505 176.470 174.900 0.108 0.000 1.158 58 G CA 1.245 46.378 45.100 0.055 0.000 0.771 58 G HN 0.647 nan 8.290 nan 0.000 0.545 59 K N 0.346 120.790 120.400 0.075 0.000 2.155 59 K HA 0.370 4.697 4.320 0.013 0.000 0.203 59 K C 2.546 179.263 176.600 0.195 0.000 1.052 59 K CA 1.146 57.499 56.287 0.111 0.000 0.948 59 K CB -0.284 32.220 32.500 0.007 0.000 0.728 59 K HN 0.161 nan 8.250 nan 0.000 0.448 60 A N 2.207 125.111 122.820 0.141 0.000 1.873 60 A HA -0.121 4.206 4.320 0.013 0.000 0.215 60 A C 1.980 179.639 177.584 0.126 0.000 1.186 60 A CA 1.545 53.660 52.037 0.130 0.000 0.616 60 A CB -0.366 18.689 19.000 0.092 0.000 0.823 60 A HN 0.345 nan 8.150 nan 0.000 0.442 61 K N -1.826 118.603 120.400 0.049 0.000 2.057 61 K HA -0.216 4.111 4.320 0.013 0.000 0.207 61 K C 1.822 178.610 176.600 0.313 0.000 1.049 61 K CA 1.666 57.918 56.287 -0.059 0.000 0.931 61 K CB -0.290 31.907 32.500 -0.504 0.000 0.714 61 K HN 0.706 nan 8.250 nan 0.000 0.440 62 W N 2.654 124.068 121.300 0.190 0.000 2.355 62 W HA -0.219 4.447 4.660 0.011 0.000 0.309 62 W C 1.452 178.091 176.519 0.199 0.000 1.206 62 W CA 1.638 59.141 57.345 0.264 0.000 1.284 62 W CB -0.099 29.450 29.460 0.149 0.000 1.145 62 W HN 0.070 nan 8.180 nan 0.000 0.502 63 D N 0.149 120.833 120.400 0.473 0.000 2.133 63 D HA -0.232 4.415 4.640 0.013 0.000 0.195 63 D C 2.255 178.599 176.300 0.073 0.000 0.997 63 D CA 2.172 56.336 54.000 0.274 0.000 0.840 63 D CB -1.043 39.913 40.800 0.261 0.000 0.947 63 D HN 0.253 nan 8.370 nan 0.000 0.452 64 A N 0.544 123.440 122.820 0.127 0.000 1.858 64 A HA -0.195 4.133 4.320 0.013 0.000 0.216 64 A C 2.152 179.770 177.584 0.055 0.000 1.190 64 A CA 1.500 53.588 52.037 0.084 0.000 0.617 64 A CB -1.204 17.883 19.000 0.146 0.000 0.827 64 A HN 0.352 nan 8.150 nan 0.000 0.443 65 W N 1.284 122.518 121.300 -0.109 0.000 2.335 65 W HA -0.209 4.460 4.660 0.016 0.000 0.311 65 W C 2.087 178.376 176.519 -0.383 0.000 1.213 65 W CA 2.220 59.422 57.345 -0.239 0.000 1.274 65 W CB -0.573 28.778 29.460 -0.181 0.000 1.148 65 W HN 0.318 nan 8.180 nan 0.000 0.498 66 K N 0.975 121.068 120.400 -0.511 0.000 2.103 66 K HA -0.198 4.130 4.320 0.013 0.000 0.207 66 K C 2.279 178.681 176.600 -0.330 0.000 1.048 66 K CA 2.455 58.332 56.287 -0.685 0.000 0.930 66 K CB -0.851 31.035 32.500 -1.024 0.000 0.716 66 K HN 0.134 nan 8.250 nan 0.000 0.444 67 S N -0.513 115.066 115.700 -0.201 0.000 2.474 67 S HA -0.079 4.399 4.470 0.013 0.000 0.235 67 S C 1.446 175.970 174.600 -0.127 0.000 0.997 67 S CA 0.823 58.949 58.200 -0.125 0.000 0.949 67 S CB -0.458 62.696 63.200 -0.076 0.000 0.766 67 S HN 0.216 nan 8.310 nan 0.000 0.517 68 V N -1.382 118.439 119.914 -0.156 0.000 3.214 68 V HA 0.411 4.539 4.120 0.013 0.000 0.330 68 V C 0.283 176.323 176.094 -0.089 0.000 1.403 68 V CA -0.644 61.578 62.300 -0.131 0.000 1.143 68 V CB -0.962 30.697 31.823 -0.274 0.000 1.098 68 V HN 0.418 nan 8.190 nan 0.000 0.463 69 E N 1.327 121.441 120.200 -0.143 0.000 2.502 69 E HA 0.344 4.701 4.350 0.013 0.000 0.261 69 E C 1.407 177.954 176.600 -0.088 0.000 0.974 69 E CA 1.299 57.608 56.400 -0.152 0.000 0.936 69 E CB 0.217 29.792 29.700 -0.209 0.000 0.926 69 E HN 0.804 nan 8.360 nan 0.000 0.459 70 G N 3.190 111.946 108.800 -0.073 0.000 2.213 70 G HA2 -0.240 3.728 3.960 0.013 0.000 0.236 70 G HA3 -0.240 3.728 3.960 0.013 0.000 0.236 70 G C 0.322 175.201 174.900 -0.035 0.000 0.991 70 G CA 0.210 45.279 45.100 -0.051 0.000 0.629 70 G HN 0.615 nan 8.290 nan 0.000 0.517 71 T N 2.332 116.874 114.554 -0.020 0.000 2.884 71 T HA 0.531 4.888 4.350 0.013 0.000 0.298 71 T C 0.977 175.651 174.700 -0.042 0.000 0.998 71 T CA 0.510 62.610 62.100 -0.000 0.000 1.124 71 T CB 1.335 70.251 68.868 0.081 0.000 0.931 71 T HN 1.139 nan 8.240 nan 0.000 0.531 72 S N 3.085 118.742 115.700 -0.071 0.000 2.593 72 S HA 0.213 4.691 4.470 0.013 0.000 0.269 72 S C 1.277 175.742 174.600 -0.225 0.000 1.334 72 S CA -0.701 57.422 58.200 -0.128 0.000 1.015 72 S CB 0.786 63.915 63.200 -0.118 0.000 0.912 72 S HN 0.676 nan 8.310 nan 0.000 0.541 73 K N 0.835 121.038 120.400 -0.329 0.000 2.103 73 K HA -0.175 4.152 4.320 0.013 0.000 0.207 73 K C 2.160 178.208 176.600 -0.921 0.000 1.048 73 K CA 1.766 57.673 56.287 -0.633 0.000 0.930 73 K CB -0.225 31.869 32.500 -0.676 0.000 0.716 73 K HN 0.848 nan 8.250 nan 0.000 0.444 74 E N 0.726 120.573 120.200 -0.588 0.000 2.106 74 E HA -0.153 4.205 4.350 0.013 0.000 0.192 74 E C 1.882 178.333 176.600 -0.248 0.000 0.984 74 E CA 0.837 56.986 56.400 -0.417 0.000 0.806 74 E CB 0.216 29.820 29.700 -0.159 0.000 0.750 74 E HN 0.014 nan 8.360 nan 0.000 0.458 75 V N 1.125 120.918 119.914 -0.202 0.000 2.407 75 V HA -0.260 3.868 4.120 0.013 0.000 0.248 75 V C 2.401 178.372 176.094 -0.206 0.000 1.055 75 V CA 1.695 63.908 62.300 -0.146 0.000 1.049 75 V CB -0.711 31.055 31.823 -0.094 0.000 0.662 75 V HN 0.428 nan 8.190 nan 0.000 0.455 76 A N -0.677 122.009 122.820 -0.224 0.000 1.883 76 A HA -0.233 4.095 4.320 0.013 0.000 0.217 76 A C 2.107 179.637 177.584 -0.090 0.000 1.186 76 A CA 1.959 53.902 52.037 -0.157 0.000 0.624 76 A CB -0.783 18.149 19.000 -0.114 0.000 0.822 76 A HN 0.523 nan 8.150 nan 0.000 0.444 77 Y N -0.036 120.107 120.300 -0.261 0.000 2.114 77 Y HA -0.278 4.279 4.550 0.012 0.000 0.282 77 Y C 2.691 178.626 175.900 0.058 0.000 1.165 77 Y CA 1.300 59.298 58.100 -0.170 0.000 1.148 77 Y CB -1.215 37.118 38.460 -0.211 0.000 0.972 77 Y HN 0.571 nan 8.280 nan 0.000 0.504 78 Q N 0.233 120.112 119.800 0.131 0.000 2.050 78 Q HA -0.184 4.164 4.340 0.013 0.000 0.202 78 Q C 2.061 178.100 176.000 0.066 0.000 0.980 78 Q CA 1.482 57.333 55.803 0.080 0.000 0.840 78 Q CB 0.080 28.823 28.738 0.009 0.000 0.898 78 Q HN 0.179 nan 8.270 nan 0.000 0.424 79 K N -0.062 120.287 120.400 -0.084 0.000 2.057 79 K HA -0.183 4.145 4.320 0.013 0.000 0.207 79 K C 1.892 178.578 176.600 0.144 0.000 1.049 79 K CA 1.274 57.468 56.287 -0.155 0.000 0.931 79 K CB -0.716 31.247 32.500 -0.895 0.000 0.714 79 K HN 0.396 nan 8.250 nan 0.000 0.440 80 Y N 1.405 121.798 120.300 0.157 0.000 2.133 80 Y HA -0.243 4.316 4.550 0.015 0.000 0.287 80 Y C 2.235 178.392 175.900 0.429 0.000 1.134 80 Y CA 1.292 59.675 58.100 0.473 0.000 1.133 80 Y CB -0.141 38.717 38.460 0.664 0.000 0.987 80 Y HN -0.242 nan 8.280 nan 0.000 0.502 81 V N 0.680 120.939 119.914 0.575 0.000 2.287 81 V HA -0.325 3.802 4.120 0.013 0.000 0.248 81 V C 2.092 178.323 176.094 0.228 0.000 1.053 81 V CA 2.389 64.913 62.300 0.373 0.000 1.027 81 V CB -0.652 31.331 31.823 0.267 0.000 0.646 81 V HN 0.447 nan 8.190 nan 0.000 0.447 82 E N -0.160 120.141 120.200 0.169 0.000 2.110 82 E HA -0.286 4.072 4.350 0.013 0.000 0.193 82 E C 2.220 178.844 176.600 0.040 0.000 0.988 82 E CA 1.370 57.823 56.400 0.088 0.000 0.804 82 E CB -0.145 29.589 29.700 0.057 0.000 0.745 82 E HN 0.386 nan 8.360 nan 0.000 0.458 83 K N 1.224 121.634 120.400 0.017 0.000 2.057 83 K HA -0.162 4.166 4.320 0.013 0.000 0.207 83 K C 1.948 178.541 176.600 -0.012 0.000 1.049 83 K CA 0.808 56.986 56.287 -0.180 0.000 0.931 83 K CB -0.423 31.770 32.500 -0.510 0.000 0.714 83 K HN 0.065 nan 8.250 nan 0.000 0.440 84 L N 0.582 121.949 121.223 0.241 0.000 2.046 84 L HA -0.028 4.320 4.340 0.013 0.000 0.208 84 L C 1.933 178.893 176.870 0.150 0.000 1.077 84 L CA 1.597 56.619 54.840 0.304 0.000 0.747 84 L CB -0.492 41.707 42.059 0.232 0.000 0.896 84 L HN 0.262 nan 8.230 nan 0.000 0.432 85 L N -0.475 120.816 121.223 0.113 0.000 2.046 85 L HA -0.237 4.110 4.340 0.013 0.000 0.208 85 L C 2.603 179.500 176.870 0.045 0.000 1.077 85 L CA 1.771 56.657 54.840 0.077 0.000 0.747 85 L CB -0.693 41.407 42.059 0.067 0.000 0.896 85 L HN 0.472 nan 8.230 nan 0.000 0.432 86 E N 0.964 121.174 120.200 0.017 0.000 2.038 86 E HA -0.265 4.092 4.350 0.013 0.000 0.195 86 E C 2.289 178.885 176.600 -0.007 0.000 1.000 86 E CA 1.649 58.039 56.400 -0.017 0.000 0.803 86 E CB -0.111 29.547 29.700 -0.072 0.000 0.750 86 E HN 0.471 nan 8.360 nan 0.000 0.448 87 I N 0.794 121.370 120.570 0.010 0.000 2.226 87 I HA -0.284 3.894 4.170 0.013 0.000 0.245 87 I C 2.437 178.581 176.117 0.044 0.000 1.100 87 I CA 0.835 62.153 61.300 0.030 0.000 1.374 87 I CB -0.138 37.912 38.000 0.083 0.000 1.057 87 I HN 0.221 nan 8.210 nan 0.000 0.413 88 L N 0.250 121.512 121.223 0.064 0.000 2.093 88 L HA -0.196 4.152 4.340 0.013 0.000 0.208 88 L C 2.495 179.380 176.870 0.024 0.000 1.085 88 L CA 1.398 56.272 54.840 0.057 0.000 0.755 88 L CB -0.518 41.594 42.059 0.087 0.000 0.904 88 L HN 0.166 nan 8.230 nan 0.000 0.435 89 K N 0.092 120.504 120.400 0.020 0.000 2.097 89 K HA -0.206 4.122 4.320 0.013 0.000 0.205 89 K C 2.150 178.749 176.600 -0.001 0.000 1.050 89 K CA 1.111 57.402 56.287 0.007 0.000 0.938 89 K CB -0.045 32.459 32.500 0.007 0.000 0.718 89 K HN -0.027 nan 8.250 nan 0.000 0.442 90 K N 1.342 121.741 120.400 -0.002 0.000 2.097 90 K HA -0.063 4.265 4.320 0.013 0.000 0.205 90 K C 1.833 178.430 176.600 -0.006 0.000 1.050 90 K CA 1.344 57.627 56.287 -0.006 0.000 0.938 90 K CB -0.249 32.245 32.500 -0.010 0.000 0.718 90 K HN 0.125 nan 8.250 nan 0.000 0.442 91 A N 0.700 123.519 122.820 -0.001 0.000 1.902 91 A HA -0.118 4.210 4.320 0.013 0.000 0.217 91 A C 0.656 178.229 177.584 -0.018 0.000 1.181 91 A CA 1.627 53.660 52.037 -0.007 0.000 0.623 91 A CB -0.629 18.370 19.000 -0.002 0.000 0.818 91 A HN 0.614 nan 8.150 nan 0.000 0.443 92 D N -0.864 119.524 120.400 -0.021 0.000 2.705 92 D HA -0.122 4.526 4.640 0.013 0.000 0.240 92 D C 0.201 176.479 176.300 -0.037 0.000 1.137 92 D CA 1.201 55.186 54.000 -0.026 0.000 0.677 92 D CB -1.493 39.296 40.800 -0.018 0.000 1.049 92 D HN 0.770 nan 8.370 nan 0.000 0.427 93 T N -3.453 111.067 114.554 -0.056 0.000 2.940 93 T HA 0.532 4.889 4.350 0.013 0.000 0.288 93 T C 1.176 175.821 174.700 -0.092 0.000 1.045 93 T CA -0.821 61.237 62.100 -0.070 0.000 1.018 93 T CB 1.773 70.593 68.868 -0.080 0.000 1.151 93 T HN -0.110 nan 8.240 nan 0.000 0.529 94 E N 0.378 120.525 120.200 -0.088 0.000 2.153 94 E HA -0.149 4.209 4.350 0.013 0.000 0.194 94 E C 1.761 178.265 176.600 -0.160 0.000 0.988 94 E CA 1.203 57.546 56.400 -0.095 0.000 0.811 94 E CB -0.106 29.552 29.700 -0.070 0.000 0.746 94 E HN 0.910 nan 8.360 nan 0.000 0.466 95 E N 0.913 120.984 120.200 -0.215 0.000 2.047 95 E HA -0.160 4.197 4.350 0.013 0.000 0.191 95 E C 2.115 178.319 176.600 -0.659 0.000 0.987 95 E CA 1.618 57.772 56.400 -0.411 0.000 0.799 95 E CB 0.052 29.538 29.700 -0.356 0.000 0.752 95 E HN 0.185 nan 8.360 nan 0.000 0.449 96 S N 0.384 115.843 115.700 -0.402 0.000 2.382 96 S HA -0.156 4.322 4.470 0.013 0.000 0.228 96 S C 1.869 176.374 174.600 -0.159 0.000 1.027 96 S CA 1.127 59.160 58.200 -0.279 0.000 0.991 96 S CB -0.243 62.896 63.200 -0.102 0.000 0.823 96 S HN 0.192 nan 8.310 nan 0.000 0.469 97 K N 1.169 121.490 120.400 -0.131 0.000 2.097 97 K HA -0.040 4.288 4.320 0.013 0.000 0.206 97 K C 2.363 178.938 176.600 -0.042 0.000 1.049 97 K CA 1.371 57.621 56.287 -0.062 0.000 0.933 97 K CB -0.186 32.283 32.500 -0.052 0.000 0.717 97 K HN 0.414 nan 8.250 nan 0.000 0.442 98 K N -0.009 120.333 120.400 -0.097 0.000 2.057 98 K HA -0.157 4.171 4.320 0.013 0.000 0.207 98 K C 1.975 178.665 176.600 0.151 0.000 1.049 98 K CA 1.321 57.600 56.287 -0.014 0.000 0.931 98 K CB -0.004 32.458 32.500 -0.064 0.000 0.714 98 K HN 0.076 nan 8.250 nan 0.000 0.440 99 Y N 0.898 121.195 120.300 -0.004 0.000 2.200 99 Y HA -0.145 4.406 4.550 0.001 0.000 0.290 99 Y C 2.075 177.977 175.900 0.002 0.000 1.137 99 Y CA 0.505 58.602 58.100 -0.005 0.000 1.163 99 Y CB -0.699 37.756 38.460 -0.007 0.000 0.988 99 Y HN 0.033 nan 8.280 nan 0.000 0.518 100 I N -0.119 120.548 120.570 0.162 0.000 2.163 100 I HA -0.353 3.824 4.170 0.013 0.000 0.243 100 I C 2.580 178.742 176.117 0.075 0.000 1.085 100 I CA 1.421 62.779 61.300 0.096 0.000 1.347 100 I CB -0.635 37.401 38.000 0.059 0.000 1.044 100 I HN 0.133 nan 8.210 nan 0.000 0.408 101 A N 0.130 122.991 122.820 0.068 0.000 1.933 101 A HA -0.202 4.126 4.320 0.013 0.000 0.218 101 A C 2.235 179.851 177.584 0.054 0.000 1.175 101 A CA 1.522 53.590 52.037 0.052 0.000 0.628 101 A CB -0.400 18.624 19.000 0.041 0.000 0.814 101 A HN 0.355 nan 8.150 nan 0.000 0.444 102 E N -0.061 120.182 120.200 0.073 0.000 2.106 102 E HA -0.116 4.242 4.350 0.013 0.000 0.192 102 E C 1.982 178.599 176.600 0.029 0.000 0.984 102 E CA 0.982 57.410 56.400 0.048 0.000 0.806 102 E CB -0.369 29.360 29.700 0.047 0.000 0.750 102 E HN 0.746 nan 8.360 nan 0.000 0.458 103 I N 0.961 121.555 120.570 0.040 0.000 2.179 103 I HA -0.265 3.913 4.170 0.013 0.000 0.242 103 I C 2.517 178.654 176.117 0.033 0.000 1.088 103 I CA 1.179 62.499 61.300 0.032 0.000 1.357 103 I CB -0.209 37.822 38.000 0.051 0.000 1.051 103 I HN 0.036 nan 8.210 nan 0.000 0.409 104 E N 1.511 121.735 120.200 0.039 0.000 2.118 104 E HA -0.206 4.151 4.350 0.013 0.000 0.195 104 E C 1.920 178.538 176.600 0.029 0.000 0.992 104 E CA 1.703 58.124 56.400 0.036 0.000 0.804 104 E CB -0.112 29.609 29.700 0.035 0.000 0.741 104 E HN 0.452 nan 8.360 nan 0.000 0.458 105 A N -0.446 122.389 122.820 0.025 0.000 2.251 105 A HA 0.531 4.859 4.320 0.013 0.000 0.209 105 A C 1.151 178.742 177.584 0.013 0.000 1.187 105 A CA 0.521 52.570 52.037 0.019 0.000 0.823 105 A CB -0.284 18.727 19.000 0.018 0.000 0.846 105 A HN 0.322 nan 8.150 nan 0.000 0.486 106 A N 0.000 122.826 122.820 0.010 0.000 2.254 106 A HA 0.000 4.328 4.320 0.013 0.000 0.244 106 A CA 0.000 52.036 52.037 -0.002 0.000 0.836 106 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 106 A HN 0.000 nan 8.150 nan 0.000 0.486