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 2f5k_1_E DATA FIRST_RESID 6 DATA SEQUENCE DPKPKFQEGE RVLCFHGPLL YEAKCVKVAI KDKQVKYFIH YSGWNKNWDE DATA SEQUENCE WVPESRVLKY VDTNLQKQRE LQKANQEQ 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 6 D HA 0.000 nan 4.640 nan 0.000 0.000 6 D C 0.000 176.306 176.300 0.009 0.000 0.000 6 D CA 0.000 54.003 54.000 0.004 0.000 0.000 6 D CB 0.000 40.805 40.800 0.009 0.000 0.000 7 P HA -0.040 nan 4.420 nan 0.000 0.275 7 P C -0.177 177.136 177.300 0.022 0.000 1.271 7 P CA 0.023 63.131 63.100 0.012 0.000 0.861 7 P CB 0.558 32.264 31.700 0.009 0.000 1.071 8 K N -1.339 119.076 120.400 0.026 0.000 5.349 8 K HA -0.095 4.224 4.320 -0.000 0.000 0.360 8 K C -1.924 174.708 176.600 0.053 0.000 0.960 8 K CA -0.087 56.219 56.287 0.032 0.000 1.134 8 K CB -1.335 31.175 32.500 0.017 0.000 1.782 8 K HN 0.527 nan 8.250 nan 0.000 0.408 9 P HA -0.015 nan 4.420 nan 0.000 0.271 9 P C 0.338 177.717 177.300 0.131 0.000 1.216 9 P CA -0.066 63.142 63.100 0.179 0.000 0.776 9 P CB 1.038 32.877 31.700 0.232 0.000 0.881 10 K N 1.287 121.760 120.400 0.122 0.000 2.288 10 K HA 0.008 4.328 4.320 -0.000 0.000 0.201 10 K C -0.025 176.231 176.600 -0.573 0.000 1.048 10 K CA 0.830 56.944 56.287 -0.288 0.000 0.956 10 K CB -0.014 32.224 32.500 -0.437 0.000 0.746 10 K HN 0.391 nan 8.250 nan 0.000 0.461 11 F N 0.152 120.167 119.950 0.108 0.000 2.611 11 F HA 0.298 4.824 4.527 -0.001 0.000 0.324 11 F C -0.426 175.476 175.800 0.171 0.000 1.061 11 F CA -1.105 56.889 58.000 -0.010 0.000 0.954 11 F CB 1.770 40.527 39.000 -0.405 0.000 1.301 11 F HN -0.096 nan 8.300 nan 0.000 0.482 12 Q N -0.294 119.684 119.800 0.298 0.000 2.433 12 Q HA 0.509 4.849 4.340 -0.000 0.000 0.279 12 Q C -1.375 174.735 176.000 0.183 0.000 1.105 12 Q CA -1.158 54.781 55.803 0.227 0.000 0.815 12 Q CB 2.225 31.046 28.738 0.138 0.000 1.403 12 Q HN 0.587 nan 8.270 nan 0.000 0.435 13 E N -0.104 120.191 120.200 0.159 0.000 2.452 13 E HA 0.179 4.529 4.350 -0.000 0.000 0.261 13 E C 0.542 177.185 176.600 0.070 0.000 0.987 13 E CA 1.467 57.936 56.400 0.116 0.000 0.926 13 E CB 0.273 30.033 29.700 0.100 0.000 0.934 13 E HN 0.929 nan 8.360 nan 0.000 0.452 14 G N 3.055 111.879 108.800 0.041 0.000 2.299 14 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.237 14 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.237 14 G C 0.294 175.191 174.900 -0.005 0.000 1.027 14 G CA 0.291 45.398 45.100 0.012 0.000 0.619 14 G HN 0.606 nan 8.290 nan 0.000 0.513 15 E N 1.325 121.535 120.200 0.016 0.000 2.417 15 E HA 0.288 4.638 4.350 -0.000 0.000 0.261 15 E C 0.871 177.435 176.600 -0.059 0.000 1.000 15 E CA -0.510 55.894 56.400 0.005 0.000 0.919 15 E CB 0.255 30.002 29.700 0.079 0.000 0.955 15 E HN 0.460 nan 8.360 nan 0.000 0.455 16 R N 3.502 123.944 120.500 -0.098 0.000 2.442 16 R HA 0.234 4.574 4.340 -0.000 0.000 0.291 16 R C -0.979 175.250 176.300 -0.120 0.000 1.069 16 R CA -0.238 55.749 56.100 -0.189 0.000 1.022 16 R CB 0.724 30.809 30.300 -0.358 0.000 0.976 16 R HN 0.367 nan 8.270 nan 0.000 0.443 17 V N 5.047 124.888 119.914 -0.122 0.000 3.156 17 V HA 0.492 4.612 4.120 -0.000 0.000 0.310 17 V C -1.000 175.096 176.094 0.002 0.000 1.234 17 V CA -1.008 61.243 62.300 -0.082 0.000 1.065 17 V CB 2.519 34.117 31.823 -0.375 0.000 1.088 17 V HN 0.680 nan 8.190 nan 0.000 0.451 18 L N 1.820 123.003 121.223 -0.067 0.000 2.346 18 L HA 0.678 5.018 4.340 -0.000 0.000 0.276 18 L C -0.948 175.786 176.870 -0.227 0.000 1.006 18 L CA -0.394 54.378 54.840 -0.114 0.000 0.817 18 L CB 1.733 43.690 42.059 -0.171 0.000 1.272 18 L HN 0.678 nan 8.230 nan 0.000 0.421 19 C N 2.892 122.084 119.300 -0.181 0.000 2.547 19 C HA 0.544 5.004 4.460 -0.000 0.000 0.313 19 C C -0.192 174.823 174.990 0.040 0.000 1.191 19 C CA -0.833 58.118 59.018 -0.112 0.000 1.474 19 C CB 0.826 28.460 27.740 -0.175 0.000 2.081 19 C HN 0.615 nan 8.230 nan 0.000 0.476 20 F N 4.890 124.918 119.950 0.129 0.000 2.484 20 F HA 0.305 4.832 4.527 0.000 0.000 0.360 20 F C 1.047 177.020 175.800 0.287 0.000 1.101 20 F CA 0.714 58.822 58.000 0.181 0.000 1.251 20 F CB 0.455 39.514 39.000 0.098 0.000 1.132 20 F HN 0.580 nan 8.300 nan 0.000 0.570 21 H N 3.126 122.457 119.070 0.437 0.000 3.092 21 H HA 0.348 4.904 4.556 -0.000 0.000 0.308 21 H C 0.364 175.843 175.328 0.251 0.000 1.047 21 H CA 0.402 56.586 56.048 0.225 0.000 1.466 21 H CB 0.648 30.314 29.762 -0.160 0.000 1.597 21 H HN 0.815 nan 8.280 nan 0.000 0.512 22 G N 5.934 114.733 108.800 -0.001 0.000 2.556 22 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.283 22 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.283 22 G C -1.528 173.462 174.900 0.151 0.000 1.177 22 G CA 0.124 45.255 45.100 0.050 0.000 0.978 22 G HN 0.541 nan 8.290 nan 0.000 0.554 23 P HA 0.344 nan 4.420 nan 0.000 0.255 23 P C 0.443 177.894 177.300 0.251 0.000 1.248 23 P CA 0.564 63.760 63.100 0.161 0.000 0.807 23 P CB 0.132 31.891 31.700 0.099 0.000 1.150 24 L N -0.700 120.705 121.223 0.304 0.000 2.301 24 L HA 0.469 4.809 4.340 -0.000 0.000 0.264 24 L C 0.063 176.911 176.870 -0.037 0.000 1.016 24 L CA -1.293 53.604 54.840 0.095 0.000 0.821 24 L CB 2.052 44.046 42.059 -0.108 0.000 1.346 24 L HN -0.273 nan 8.230 nan 0.000 0.429 25 L N 1.042 122.009 121.223 -0.427 0.000 2.325 25 L HA 0.490 4.830 4.340 -0.000 0.000 0.279 25 L C -1.386 175.113 176.870 -0.617 0.000 1.054 25 L CA -0.345 54.165 54.840 -0.550 0.000 0.804 25 L CB 1.166 42.846 42.059 -0.632 0.000 1.200 25 L HN 0.390 nan 8.230 nan 0.000 0.436 26 Y N 0.662 120.862 120.300 -0.167 0.000 2.477 26 Y HA 0.245 4.796 4.550 0.000 0.000 0.347 26 Y C 0.033 175.856 175.900 -0.128 0.000 0.981 26 Y CA -0.910 57.113 58.100 -0.128 0.000 1.033 26 Y CB 1.718 40.058 38.460 -0.200 0.000 1.245 26 Y HN 0.482 nan 8.280 nan 0.000 0.455 27 E N 2.047 122.286 120.200 0.065 0.000 2.414 27 E HA 0.503 4.853 4.350 -0.000 0.000 0.263 27 E C -0.911 175.641 176.600 -0.080 0.000 1.000 27 E CA 0.160 56.594 56.400 0.057 0.000 0.914 27 E CB 0.554 30.317 29.700 0.105 0.000 0.948 27 E HN 0.752 nan 8.360 nan 0.000 0.444 28 A N 4.247 126.981 122.820 -0.143 0.000 2.529 28 A HA 0.606 4.926 4.320 -0.000 0.000 0.296 28 A C -1.399 176.046 177.584 -0.232 0.000 1.205 28 A CA -0.805 51.064 52.037 -0.281 0.000 0.671 28 A CB 1.628 20.341 19.000 -0.478 0.000 1.301 28 A HN 0.588 nan 8.150 nan 0.000 0.450 29 K N -0.421 119.834 120.400 -0.241 0.000 2.482 29 K HA 0.503 4.823 4.320 -0.000 0.000 0.251 29 K C -1.138 175.348 176.600 -0.190 0.000 0.936 29 K CA -0.412 55.774 56.287 -0.169 0.000 0.791 29 K CB 1.868 34.320 32.500 -0.080 0.000 1.213 29 K HN 1.028 nan 8.250 nan 0.000 0.428 30 C N 5.917 125.127 119.300 -0.150 0.000 2.383 30 C HA 0.247 4.707 4.460 -0.000 0.000 0.350 30 C C 1.468 176.459 174.990 0.002 0.000 1.173 30 C CA -0.530 58.436 59.018 -0.087 0.000 1.645 30 C CB -1.277 26.436 27.740 -0.045 0.000 2.221 30 C HN 0.732 nan 8.230 nan 0.000 0.528 31 V N 5.296 125.212 119.914 0.003 0.000 2.283 31 V HA 0.060 4.180 4.120 -0.000 0.000 0.243 31 V C 1.262 177.414 176.094 0.097 0.000 1.039 31 V CA 1.654 63.996 62.300 0.070 0.000 1.016 31 V CB -0.473 31.452 31.823 0.171 0.000 0.650 31 V HN 0.733 nan 8.190 nan 0.000 0.449 32 K N -0.590 119.879 120.400 0.115 0.000 2.443 32 K HA 0.664 4.983 4.320 -0.000 0.000 0.251 32 K C -1.372 175.391 176.600 0.272 0.000 0.972 32 K CA -0.532 55.845 56.287 0.150 0.000 0.833 32 K CB 2.873 35.441 32.500 0.113 0.000 1.317 32 K HN -0.029 nan 8.250 nan 0.000 0.441 33 V N 0.751 120.835 119.914 0.283 0.000 2.540 33 V HA 0.743 4.863 4.120 -0.000 0.000 0.302 33 V C -0.754 175.454 176.094 0.190 0.000 1.035 33 V CA -0.977 61.455 62.300 0.220 0.000 0.873 33 V CB 1.575 33.499 31.823 0.168 0.000 0.992 33 V HN 0.851 nan 8.190 nan 0.000 0.428 34 A N 5.163 128.043 122.820 0.099 0.000 2.398 34 A HA 0.858 5.178 4.320 -0.000 0.000 0.301 34 A C -0.766 176.728 177.584 -0.151 0.000 1.041 34 A CA -0.493 51.504 52.037 -0.067 0.000 0.711 34 A CB 1.192 20.015 19.000 -0.296 0.000 1.240 34 A HN 0.805 nan 8.150 nan 0.000 0.420 35 I N 2.578 123.079 120.570 -0.115 0.000 2.448 35 I HA 0.152 4.322 4.170 -0.000 0.000 0.284 35 I C -0.057 175.996 176.117 -0.106 0.000 1.135 35 I CA -0.270 60.969 61.300 -0.102 0.000 1.207 35 I CB 0.225 38.190 38.000 -0.058 0.000 1.548 35 I HN 0.514 nan 8.210 nan 0.000 0.543 36 K N 5.172 125.486 120.400 -0.143 0.000 2.382 36 K HA 0.040 4.360 4.320 -0.000 0.000 0.286 36 K C -0.141 176.409 176.600 -0.083 0.000 1.062 36 K CA -0.199 56.009 56.287 -0.132 0.000 1.000 36 K CB 0.032 32.427 32.500 -0.175 0.000 0.954 36 K HN 0.562 nan 8.250 nan 0.000 0.470 37 D N 4.043 124.404 120.400 -0.066 0.000 6.201 37 D HA -0.228 4.412 4.640 -0.000 0.000 0.184 37 D C -0.292 175.987 176.300 -0.034 0.000 1.039 37 D CA 0.647 54.621 54.000 -0.044 0.000 0.988 37 D CB -0.260 40.516 40.800 -0.040 0.000 1.295 37 D HN 0.652 nan 8.370 nan 0.000 0.734 38 K N -1.253 119.132 120.400 -0.026 0.000 3.495 38 K HA -0.301 4.018 4.320 -0.000 0.000 0.315 38 K C 0.391 176.984 176.600 -0.011 0.000 1.301 38 K CA 2.024 58.302 56.287 -0.014 0.000 0.985 38 K CB -1.088 31.406 32.500 -0.009 0.000 1.244 38 K HN 0.800 nan 8.250 nan 0.000 0.433 39 Q N 0.225 120.010 119.800 -0.025 0.000 2.375 39 Q HA 0.564 4.904 4.340 -0.000 0.000 0.271 39 Q C -1.338 174.635 176.000 -0.045 0.000 1.074 39 Q CA -0.913 54.878 55.803 -0.020 0.000 0.808 39 Q CB 2.238 30.963 28.738 -0.021 0.000 1.327 39 Q HN 0.023 nan 8.270 nan 0.000 0.441 40 V N 3.573 123.469 119.914 -0.031 0.000 2.398 40 V HA 0.496 4.616 4.120 -0.000 0.000 0.286 40 V C -0.472 175.528 176.094 -0.158 0.000 1.026 40 V CA -0.491 61.742 62.300 -0.111 0.000 0.868 40 V CB 1.574 33.357 31.823 -0.067 0.000 0.982 40 V HN 0.706 nan 8.190 nan 0.000 0.443 41 K N 3.318 123.565 120.400 -0.255 0.000 2.395 41 K HA 0.720 5.040 4.320 -0.000 0.000 0.247 41 K C -1.833 174.705 176.600 -0.104 0.000 0.973 41 K CA -0.780 55.468 56.287 -0.066 0.000 0.828 41 K CB 2.520 35.054 32.500 0.057 0.000 1.272 41 K HN 0.559 nan 8.250 nan 0.000 0.439 42 Y N 0.478 121.065 120.300 0.477 0.000 2.391 42 Y HA 0.330 4.880 4.550 0.001 0.000 0.341 42 Y C -0.768 175.176 175.900 0.072 0.000 0.965 42 Y CA -0.880 57.407 58.100 0.312 0.000 1.067 42 Y CB 1.170 39.684 38.460 0.089 0.000 1.199 42 Y HN 0.419 nan 8.280 nan 0.000 0.450 43 F N 5.388 125.084 119.950 -0.423 0.000 2.404 43 F HA 0.416 4.943 4.527 -0.000 0.000 0.359 43 F C -0.695 174.859 175.800 -0.410 0.000 1.134 43 F CA -0.909 56.549 58.000 -0.903 0.000 1.160 43 F CB 0.018 38.220 39.000 -1.329 0.000 1.186 43 F HN 0.249 nan 8.300 nan 0.000 0.526 44 I N 5.807 125.891 120.570 -0.810 0.000 2.385 44 I HA 0.155 4.324 4.170 -0.000 0.000 0.294 44 I C -0.412 175.210 176.117 -0.825 0.000 0.988 44 I CA -0.572 60.293 61.300 -0.723 0.000 1.265 44 I CB 1.234 38.779 38.000 -0.759 0.000 1.388 44 I HN 0.556 nan 8.210 nan 0.000 0.480 45 H N 5.798 124.468 119.070 -0.666 0.000 2.505 45 H HA 0.441 4.997 4.556 -0.000 0.000 0.338 45 H C -1.510 173.496 175.328 -0.535 0.000 1.057 45 H CA -0.418 55.341 56.048 -0.481 0.000 1.202 45 H CB 0.930 30.552 29.762 -0.233 0.000 1.466 45 H HN 0.340 nan 8.280 nan 0.000 0.499 46 Y N 3.098 122.759 120.300 -1.066 0.000 2.393 46 Y HA 0.173 4.723 4.550 -0.001 0.000 0.338 46 Y C 0.726 175.977 175.900 -1.081 0.000 1.029 46 Y CA -0.549 56.837 58.100 -1.192 0.000 1.239 46 Y CB 0.834 38.066 38.460 -2.047 0.000 1.170 46 Y HN 0.647 nan 8.280 nan 0.000 0.515 47 S N 1.359 116.818 115.700 -0.401 0.000 2.549 47 S HA 0.372 4.842 4.470 -0.000 0.000 0.283 47 S C 1.265 175.924 174.600 0.099 0.000 1.320 47 S CA -0.178 57.992 58.200 -0.051 0.000 1.058 47 S CB 0.760 63.968 63.200 0.013 0.000 0.882 47 S HN 1.292 nan 8.310 nan 0.000 0.498 48 G N 0.939 109.876 108.800 0.227 0.000 2.159 48 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.256 48 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.256 48 G C -0.374 174.720 174.900 0.324 0.000 0.977 48 G CA 0.020 45.265 45.100 0.242 0.000 0.652 48 G HN 0.631 nan 8.290 nan 0.000 0.531 49 W N 0.940 122.211 121.300 -0.049 0.000 2.570 49 W HA 0.628 5.288 4.660 -0.000 0.000 0.337 49 W C 0.432 177.023 176.519 0.121 0.000 1.067 49 W CA -1.859 55.434 57.345 -0.087 0.000 1.229 49 W CB 0.594 29.889 29.460 -0.275 0.000 1.355 49 W HN 0.092 nan 8.180 nan 0.000 0.555 50 N N 2.344 121.263 118.700 0.364 0.000 2.454 50 N HA -0.081 4.659 4.740 -0.000 0.000 0.254 50 N C 1.036 176.826 175.510 0.466 0.000 1.228 50 N CA 0.503 53.771 53.050 0.363 0.000 0.900 50 N CB 0.773 39.422 38.487 0.271 0.000 1.089 50 N HN 0.540 nan 8.380 nan 0.000 0.449 51 K N 1.629 122.245 120.400 0.359 0.000 2.360 51 K HA -0.166 4.154 4.320 -0.000 0.000 0.201 51 K C 1.301 178.058 176.600 0.261 0.000 1.046 51 K CA 0.950 57.440 56.287 0.339 0.000 0.945 51 K CB -0.020 32.594 32.500 0.189 0.000 0.750 51 K HN 0.606 nan 8.250 nan 0.000 0.464 52 N N -0.611 118.190 118.700 0.168 0.000 2.515 52 N HA -0.158 4.582 4.740 -0.000 0.000 0.185 52 N C 0.686 176.190 175.510 -0.011 0.000 1.109 52 N CA 0.684 53.753 53.050 0.031 0.000 0.903 52 N CB -0.378 38.050 38.487 -0.099 0.000 0.969 52 N HN 0.227 nan 8.380 nan 0.000 0.450 53 W N 0.869 122.269 121.300 0.167 0.000 3.256 53 W HA 0.223 4.883 4.660 0.001 0.000 0.269 53 W C -0.213 176.425 176.519 0.199 0.000 1.310 53 W CA -0.582 56.889 57.345 0.210 0.000 1.673 53 W CB 0.094 29.761 29.460 0.345 0.000 1.115 53 W HN -0.130 nan 8.180 nan 0.000 0.686 54 D N 1.753 122.315 120.400 0.270 0.000 2.423 54 D HA 0.154 4.793 4.640 -0.000 0.000 0.238 54 D C 0.295 176.498 176.300 -0.162 0.000 1.142 54 D CA 0.795 54.749 54.000 -0.077 0.000 0.884 54 D CB 0.493 41.201 40.800 -0.154 0.000 1.199 54 D HN 0.305 nan 8.370 nan 0.000 0.438 55 E N -0.632 119.241 120.200 -0.545 0.000 2.388 55 E HA 0.289 4.639 4.350 -0.000 0.000 0.281 55 E C -1.511 174.938 176.600 -0.251 0.000 1.046 55 E CA -1.061 55.235 56.400 -0.174 0.000 0.825 55 E CB 0.262 30.044 29.700 0.136 0.000 1.243 55 E HN 0.316 nan 8.360 nan 0.000 0.438 56 W N 1.552 122.962 121.300 0.184 0.000 2.238 56 W HA 0.500 5.160 4.660 -0.000 0.000 0.321 56 W C -0.401 176.195 176.519 0.128 0.000 1.293 56 W CA -0.122 57.350 57.345 0.212 0.000 1.204 56 W CB 1.397 30.991 29.460 0.224 0.000 1.167 56 W HN 0.298 nan 8.180 nan 0.000 0.553 57 V N 5.758 125.916 119.914 0.407 0.000 2.925 57 V HA 0.428 4.548 4.120 -0.000 0.000 0.311 57 V C -1.967 174.318 176.094 0.318 0.000 1.104 57 V CA -2.310 60.159 62.300 0.281 0.000 0.954 57 V CB 2.603 34.524 31.823 0.163 0.000 1.022 57 V HN 0.294 nan 8.190 nan 0.000 0.427 58 P HA 0.245 nan 4.420 nan 0.000 0.277 58 P C 0.571 178.060 177.300 0.314 0.000 1.240 58 P CA -0.065 63.180 63.100 0.242 0.000 0.798 58 P CB 1.108 32.906 31.700 0.163 0.000 0.979 59 E N 0.962 121.392 120.200 0.383 0.000 2.114 59 E HA -0.214 4.136 4.350 -0.000 0.000 0.199 59 E C 1.817 178.598 176.600 0.302 0.000 1.008 59 E CA 2.331 59.009 56.400 0.463 0.000 0.810 59 E CB -0.340 29.628 29.700 0.447 0.000 0.739 59 E HN 0.569 nan 8.360 nan 0.000 0.456 60 S N 0.251 116.085 115.700 0.224 0.000 2.500 60 S HA -0.106 4.364 4.470 -0.000 0.000 0.239 60 S C 1.697 176.412 174.600 0.190 0.000 0.989 60 S CA 0.717 59.023 58.200 0.176 0.000 0.951 60 S CB -0.112 63.156 63.200 0.114 0.000 0.759 60 S HN 0.166 nan 8.310 nan 0.000 0.523 61 R N 0.108 120.729 120.500 0.201 0.000 2.300 61 R HA 0.308 4.648 4.340 -0.000 0.000 0.199 61 R C -0.539 175.889 176.300 0.212 0.000 0.920 61 R CA 0.066 56.319 56.100 0.255 0.000 1.046 61 R CB 0.456 30.884 30.300 0.212 0.000 0.984 61 R HN 0.301 nan 8.270 nan 0.000 0.493 62 V N 1.747 121.700 119.914 0.064 0.000 2.547 62 V HA 0.410 4.530 4.120 -0.000 0.000 0.299 62 V C -0.217 175.814 176.094 -0.104 0.000 1.040 62 V CA -0.637 61.517 62.300 -0.243 0.000 0.913 62 V CB 2.087 33.462 31.823 -0.748 0.000 0.992 62 V HN 0.064 nan 8.190 nan 0.000 0.449 63 L N 2.696 123.824 121.223 -0.159 0.000 2.371 63 L HA 0.607 4.947 4.340 -0.000 0.000 0.262 63 L C -0.394 176.577 176.870 0.168 0.000 1.006 63 L CA -1.222 53.692 54.840 0.123 0.000 0.818 63 L CB 2.250 44.323 42.059 0.024 0.000 1.354 63 L HN 0.402 nan 8.230 nan 0.000 0.415 64 K N 0.658 121.264 120.400 0.344 0.000 2.436 64 K HA 0.007 4.327 4.320 -0.000 0.000 0.275 64 K C -0.706 175.979 176.600 0.140 0.000 0.999 64 K CA 0.315 56.785 56.287 0.304 0.000 0.980 64 K CB -0.011 32.586 32.500 0.162 0.000 0.919 64 K HN 0.282 nan 8.250 nan 0.000 0.484 65 Y N 4.531 124.858 120.300 0.044 0.000 2.570 65 Y HA 0.207 4.756 4.550 -0.001 0.000 0.336 65 Y C -0.128 175.770 175.900 -0.003 0.000 1.284 65 Y CA -0.197 57.898 58.100 -0.009 0.000 1.761 65 Y CB -0.178 38.269 38.460 -0.021 0.000 1.724 65 Y HN 0.247 nan 8.280 nan 0.000 0.455 66 V N -0.508 119.339 119.914 -0.113 0.000 3.141 66 V HA 0.453 4.573 4.120 -0.000 0.000 0.312 66 V C 0.563 176.570 176.094 -0.145 0.000 1.157 66 V CA -0.947 61.307 62.300 -0.077 0.000 1.041 66 V CB 1.795 33.608 31.823 -0.018 0.000 1.071 66 V HN 0.242 nan 8.190 nan 0.000 0.441 67 D N 0.739 121.085 120.400 -0.090 0.000 2.104 67 D HA -0.134 4.506 4.640 -0.000 0.000 0.194 67 D C 2.011 178.257 176.300 -0.091 0.000 0.994 67 D CA 2.379 56.324 54.000 -0.092 0.000 0.830 67 D CB -0.304 40.465 40.800 -0.051 0.000 0.959 67 D HN 0.823 nan 8.370 nan 0.000 0.452 68 T N 1.379 115.894 114.554 -0.065 0.000 2.665 68 T HA -0.149 4.201 4.350 -0.000 0.000 0.268 68 T C 1.567 176.224 174.700 -0.072 0.000 1.035 68 T CA 1.304 63.372 62.100 -0.053 0.000 1.151 68 T CB -0.205 68.644 68.868 -0.031 0.000 0.862 68 T HN 0.113 nan 8.240 nan 0.000 0.438 69 N N 0.908 119.550 118.700 -0.096 0.000 2.354 69 N HA 0.109 4.849 4.740 -0.000 0.000 0.179 69 N C 1.793 177.188 175.510 -0.192 0.000 1.021 69 N CA 0.485 53.459 53.050 -0.126 0.000 0.887 69 N CB -0.391 38.022 38.487 -0.123 0.000 0.974 69 N HN 0.348 nan 8.380 nan 0.000 0.437 70 L N 0.579 121.664 121.223 -0.229 0.000 2.141 70 L HA -0.145 4.195 4.340 -0.000 0.000 0.209 70 L C 2.488 179.264 176.870 -0.158 0.000 1.094 70 L CA 0.884 55.576 54.840 -0.246 0.000 0.763 70 L CB -0.210 41.689 42.059 -0.267 0.000 0.908 70 L HN 0.101 nan 8.230 nan 0.000 0.437 71 Q N 0.916 120.646 119.800 -0.117 0.000 2.046 71 Q HA -0.233 4.106 4.340 -0.000 0.000 0.200 71 Q C 2.133 178.089 176.000 -0.074 0.000 0.975 71 Q CA 1.796 57.551 55.803 -0.080 0.000 0.836 71 Q CB -0.139 28.564 28.738 -0.058 0.000 0.896 71 Q HN 0.273 nan 8.270 nan 0.000 0.428 72 K N -0.038 120.318 120.400 -0.073 0.000 2.020 72 K HA -0.316 4.004 4.320 -0.000 0.000 0.212 72 K C 2.182 178.732 176.600 -0.084 0.000 1.050 72 K CA 1.901 58.155 56.287 -0.054 0.000 0.929 72 K CB -0.326 32.155 32.500 -0.032 0.000 0.714 72 K HN 0.457 nan 8.250 nan 0.000 0.443 73 Q N 0.649 120.362 119.800 -0.144 0.000 2.062 73 Q HA -0.276 4.064 4.340 -0.000 0.000 0.209 73 Q C 2.276 178.193 176.000 -0.138 0.000 0.996 73 Q CA 2.057 57.749 55.803 -0.185 0.000 0.859 73 Q CB -0.132 28.467 28.738 -0.232 0.000 0.920 73 Q HN 0.323 nan 8.270 nan 0.000 0.415 74 R N -0.001 120.431 120.500 -0.113 0.000 2.115 74 R HA -0.208 4.132 4.340 -0.000 0.000 0.239 74 R C 2.259 178.521 176.300 -0.063 0.000 1.133 74 R CA 2.295 58.345 56.100 -0.083 0.000 0.935 74 R CB -0.179 30.079 30.300 -0.069 0.000 0.853 74 R HN 0.443 nan 8.270 nan 0.000 0.433 75 E N 0.113 120.283 120.200 -0.051 0.000 2.118 75 E HA -0.208 4.142 4.350 -0.000 0.000 0.195 75 E C 1.986 178.572 176.600 -0.024 0.000 0.992 75 E CA 1.193 57.575 56.400 -0.031 0.000 0.804 75 E CB -0.088 29.599 29.700 -0.021 0.000 0.741 75 E HN 0.389 nan 8.360 nan 0.000 0.458 76 L N 0.444 121.649 121.223 -0.030 0.000 2.217 76 L HA -0.156 4.184 4.340 -0.000 0.000 0.211 76 L C 2.373 179.223 176.870 -0.033 0.000 1.107 76 L CA 0.886 55.718 54.840 -0.013 0.000 0.783 76 L CB -0.312 41.751 42.059 0.007 0.000 0.919 76 L HN 0.147 nan 8.230 nan 0.000 0.442 77 Q N 0.174 119.937 119.800 -0.061 0.000 2.083 77 Q HA -0.197 4.143 4.340 -0.000 0.000 0.198 77 Q C 2.233 178.212 176.000 -0.034 0.000 0.969 77 Q CA 1.247 57.014 55.803 -0.060 0.000 0.838 77 Q CB 0.030 28.721 28.738 -0.078 0.000 0.900 77 Q HN 0.308 nan 8.270 nan 0.000 0.436 78 K N 0.076 120.459 120.400 -0.030 0.000 2.211 78 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 78 K C 1.656 178.249 176.600 -0.012 0.000 1.050 78 K CA 1.006 57.281 56.287 -0.020 0.000 0.945 78 K CB 0.049 32.537 32.500 -0.019 0.000 0.732 78 K HN 0.154 nan 8.250 nan 0.000 0.451 79 A N 0.806 123.621 122.820 -0.008 0.000 2.030 79 A HA -0.043 4.277 4.320 -0.000 0.000 0.215 79 A C 1.774 179.359 177.584 0.002 0.000 1.164 79 A CA 0.708 52.744 52.037 -0.001 0.000 0.697 79 A CB -0.425 18.577 19.000 0.004 0.000 0.827 79 A HN 0.413 nan 8.150 nan 0.000 0.457 80 N N -0.591 118.109 118.700 0.001 0.000 2.270 80 N HA -0.145 4.595 4.740 -0.000 0.000 0.181 80 N C 1.856 177.369 175.510 0.005 0.000 1.016 80 N CA 1.009 54.064 53.050 0.007 0.000 0.870 80 N CB -0.012 38.479 38.487 0.007 0.000 0.979 80 N HN 0.621 nan 8.380 nan 0.000 0.431 81 Q N 0.745 120.544 119.800 -0.002 0.000 2.016 81 Q HA -0.053 4.287 4.340 -0.000 0.000 0.200 81 Q C 0.089 176.089 176.000 -0.000 0.000 0.978 81 Q CA 0.673 56.475 55.803 -0.002 0.000 0.833 81 Q CB -0.106 28.628 28.738 -0.006 0.000 0.895 81 Q HN 0.331 nan 8.270 nan 0.000 0.427 82 E N 2.453 122.653 120.200 -0.001 0.000 3.222 82 E HA -0.168 4.181 4.350 -0.000 0.000 0.256 82 E C 0.064 176.666 176.600 0.002 0.000 1.064 82 E CA -0.019 56.381 56.400 0.000 0.000 1.023 82 E CB -0.365 29.335 29.700 0.000 0.000 1.032 82 E HN 0.220 nan 8.360 nan 0.000 0.430 83 Q N 0.000 119.801 119.800 0.002 0.000 2.315 83 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 83 Q CA 0.000 55.805 55.803 0.004 0.000 1.022 83 Q CB 0.000 28.740 28.738 0.003 0.000 1.108 83 Q HN 0.000 nan 8.270 nan 0.000 0.481