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_B DATA FIRST_RESID 6 DATA SEQUENCE DPKPKFQEGE RVLCFHGPLL YEAKCVKVAI KDKQVKYFIH YSGWNKNWDE DATA SEQUENCE WVPESRVLKY VDTNLQKQRE LQKANQEQYA EGKMR 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 0.175 6 D C 0.000 176.313 176.300 0.022 0.000 2.045 6 D CA 0.000 54.015 54.000 0.025 0.000 0.868 6 D CB 0.000 40.824 40.800 0.040 0.000 0.688 7 P HA -0.107 nan 4.420 nan 0.000 0.213 7 P C -0.152 177.161 177.300 0.022 0.000 1.170 7 P CA 1.280 64.389 63.100 0.016 0.000 0.902 7 P CB 0.405 32.113 31.700 0.013 0.000 0.789 8 K N 0.062 120.479 120.400 0.027 0.000 2.206 8 K HA 0.332 4.679 4.320 0.045 0.000 0.264 8 K C -2.339 174.295 176.600 0.057 0.000 0.967 8 K CA -1.959 54.348 56.287 0.035 0.000 0.844 8 K CB 0.966 33.480 32.500 0.023 0.000 1.099 8 K HN 0.082 nan 8.250 nan 0.000 0.441 9 P HA 0.099 nan 4.420 nan 0.000 0.285 9 P C -0.389 176.998 177.300 0.145 0.000 1.259 9 P CA -0.341 62.858 63.100 0.165 0.000 0.794 9 P CB 1.583 33.395 31.700 0.186 0.000 0.940 10 K N 1.729 122.226 120.400 0.162 0.000 2.217 10 K HA 0.022 4.369 4.320 0.045 0.000 0.202 10 K C -0.150 176.198 176.600 -0.421 0.000 1.051 10 K CA 0.842 57.023 56.287 -0.176 0.000 0.952 10 K CB -0.031 32.298 32.500 -0.284 0.000 0.736 10 K HN 0.387 nan 8.250 nan 0.000 0.453 11 F N 0.237 120.271 119.950 0.140 0.000 2.611 11 F HA 0.299 4.858 4.527 0.054 0.000 0.324 11 F C -0.278 175.632 175.800 0.184 0.000 1.061 11 F CA -1.044 56.976 58.000 0.033 0.000 0.954 11 F CB 1.820 40.646 39.000 -0.291 0.000 1.301 11 F HN -0.068 nan 8.300 nan 0.000 0.482 12 Q N -0.246 119.734 119.800 0.300 0.000 2.496 12 Q HA 0.501 4.868 4.340 0.045 0.000 0.286 12 Q C -1.395 174.711 176.000 0.177 0.000 1.103 12 Q CA -1.137 54.801 55.803 0.226 0.000 0.813 12 Q CB 1.964 30.782 28.738 0.134 0.000 1.444 12 Q HN 0.585 nan 8.270 nan 0.000 0.443 13 E N -0.191 120.093 120.200 0.141 0.000 2.415 13 E HA 0.211 4.588 4.350 0.045 0.000 0.263 13 E C 0.386 177.019 176.600 0.056 0.000 0.995 13 E CA 1.191 57.648 56.400 0.095 0.000 0.915 13 E CB 0.282 30.028 29.700 0.078 0.000 0.951 13 E HN 0.934 nan 8.360 nan 0.000 0.449 14 G N 3.297 112.114 108.800 0.028 0.000 2.217 14 G HA2 -0.332 3.656 3.960 0.045 0.000 0.246 14 G HA3 -0.332 3.656 3.960 0.045 0.000 0.246 14 G C 0.239 175.133 174.900 -0.010 0.000 0.990 14 G CA 0.176 45.278 45.100 0.003 0.000 0.627 14 G HN 0.583 nan 8.290 nan 0.000 0.522 15 E N 1.047 121.253 120.200 0.010 0.000 2.324 15 E HA 0.378 4.755 4.350 0.045 0.000 0.271 15 E C 0.828 177.391 176.600 -0.061 0.000 1.028 15 E CA -0.696 55.708 56.400 0.007 0.000 0.890 15 E CB 0.323 30.076 29.700 0.089 0.000 1.004 15 E HN 0.420 nan 8.360 nan 0.000 0.431 16 R N 3.328 123.767 120.500 -0.102 0.000 2.442 16 R HA 0.213 4.580 4.340 0.045 0.000 0.291 16 R C -0.990 175.229 176.300 -0.135 0.000 1.069 16 R CA -0.194 55.789 56.100 -0.194 0.000 1.022 16 R CB 0.533 30.626 30.300 -0.346 0.000 0.976 16 R HN 0.326 nan 8.270 nan 0.000 0.443 17 V N 4.752 124.575 119.914 -0.152 0.000 3.156 17 V HA 0.436 4.583 4.120 0.045 0.000 0.310 17 V C -0.556 175.525 176.094 -0.023 0.000 1.234 17 V CA -1.034 61.209 62.300 -0.095 0.000 1.065 17 V CB 2.300 33.892 31.823 -0.385 0.000 1.088 17 V HN 0.650 nan 8.190 nan 0.000 0.451 18 L N 1.325 122.514 121.223 -0.056 0.000 2.334 18 L HA 0.741 5.108 4.340 0.045 0.000 0.276 18 L C -0.870 175.872 176.870 -0.213 0.000 1.014 18 L CA -0.318 54.459 54.840 -0.104 0.000 0.815 18 L CB 1.730 43.705 42.059 -0.140 0.000 1.268 18 L HN 0.723 nan 8.230 nan 0.000 0.428 19 C N 2.641 121.830 119.300 -0.185 0.000 2.686 19 C HA 0.525 5.012 4.460 0.045 0.000 0.318 19 C C -0.400 174.596 174.990 0.010 0.000 1.160 19 C CA -0.858 58.087 59.018 -0.122 0.000 1.396 19 C CB 0.926 28.558 27.740 -0.180 0.000 1.924 19 C HN 0.615 nan 8.230 nan 0.000 0.471 20 F N 5.080 125.101 119.950 0.119 0.000 2.443 20 F HA 0.343 4.904 4.527 0.055 0.000 0.353 20 F C 0.972 176.952 175.800 0.300 0.000 1.101 20 F CA 0.635 58.740 58.000 0.175 0.000 1.226 20 F CB 0.494 39.551 39.000 0.095 0.000 1.140 20 F HN 0.599 nan 8.300 nan 0.000 0.557 21 H N 3.315 122.658 119.070 0.454 0.000 3.092 21 H HA 0.386 4.977 4.556 0.059 0.000 0.308 21 H C 0.310 175.827 175.328 0.315 0.000 1.047 21 H CA 0.360 56.590 56.048 0.303 0.000 1.466 21 H CB 0.729 30.494 29.762 0.005 0.000 1.597 21 H HN 0.820 nan 8.280 nan 0.000 0.512 22 G N 5.916 114.693 108.800 -0.039 0.000 2.547 22 G HA2 -0.271 3.716 3.960 0.045 0.000 0.271 22 G HA3 -0.271 3.716 3.960 0.045 0.000 0.271 22 G C -1.640 173.356 174.900 0.160 0.000 1.209 22 G CA 0.034 45.152 45.100 0.030 0.000 0.959 22 G HN 0.545 nan 8.290 nan 0.000 0.563 23 P HA 0.311 nan 4.420 nan 0.000 0.257 23 P C 0.349 177.802 177.300 0.255 0.000 1.281 23 P CA 0.518 63.719 63.100 0.168 0.000 0.826 23 P CB 0.081 31.838 31.700 0.094 0.000 1.237 24 L N -0.284 121.095 121.223 0.260 0.000 2.341 24 L HA 0.467 4.834 4.340 0.045 0.000 0.267 24 L C 0.052 176.800 176.870 -0.203 0.000 1.009 24 L CA -1.291 53.543 54.840 -0.010 0.000 0.819 24 L CB 2.406 44.348 42.059 -0.196 0.000 1.323 24 L HN -0.243 nan 8.230 nan 0.000 0.425 25 L N 1.901 122.811 121.223 -0.521 0.000 2.275 25 L HA 0.448 4.815 4.340 0.045 0.000 0.288 25 L C -1.280 175.219 176.870 -0.618 0.000 1.046 25 L CA -0.281 54.185 54.840 -0.623 0.000 0.805 25 L CB 0.912 42.581 42.059 -0.650 0.000 1.193 25 L HN 0.395 nan 8.230 nan 0.000 0.426 26 Y N 1.156 121.360 120.300 -0.160 0.000 2.485 26 Y HA 0.263 4.825 4.550 0.021 0.000 0.345 26 Y C 0.205 176.028 175.900 -0.129 0.000 0.998 26 Y CA -0.856 57.172 58.100 -0.120 0.000 1.059 26 Y CB 1.687 40.044 38.460 -0.172 0.000 1.234 26 Y HN 0.484 nan 8.280 nan 0.000 0.461 27 E N 1.824 122.061 120.200 0.063 0.000 2.415 27 E HA 0.456 4.833 4.350 0.045 0.000 0.263 27 E C -0.909 175.615 176.600 -0.128 0.000 0.995 27 E CA 0.124 56.538 56.400 0.022 0.000 0.915 27 E CB 0.442 30.177 29.700 0.057 0.000 0.951 27 E HN 0.736 nan 8.360 nan 0.000 0.449 28 A N 4.003 126.702 122.820 -0.202 0.000 2.581 28 A HA 0.648 4.995 4.320 0.045 0.000 0.290 28 A C -1.529 175.875 177.584 -0.301 0.000 1.119 28 A CA -0.905 50.913 52.037 -0.365 0.000 0.670 28 A CB 1.579 20.233 19.000 -0.576 0.000 1.280 28 A HN 0.500 nan 8.150 nan 0.000 0.425 29 K N -0.315 119.901 120.400 -0.306 0.000 2.427 29 K HA 0.512 4.859 4.320 0.045 0.000 0.252 29 K C -0.944 175.528 176.600 -0.213 0.000 0.931 29 K CA -0.191 55.975 56.287 -0.203 0.000 0.793 29 K CB 1.845 34.286 32.500 -0.097 0.000 1.211 29 K HN 0.827 nan 8.250 nan 0.000 0.426 30 C N 4.428 123.629 119.300 -0.165 0.000 2.540 30 C HA 0.209 4.696 4.460 0.045 0.000 0.377 30 C C 1.460 176.435 174.990 -0.025 0.000 1.274 30 C CA -0.408 58.550 59.018 -0.101 0.000 1.718 30 C CB -1.313 26.413 27.740 -0.023 0.000 2.391 30 C HN 0.711 nan 8.230 nan 0.000 0.565 31 V N 5.191 125.091 119.914 -0.022 0.000 2.500 31 V HA 0.161 4.308 4.120 0.045 0.000 0.243 31 V C 1.052 177.182 176.094 0.059 0.000 1.039 31 V CA 1.386 63.711 62.300 0.041 0.000 1.053 31 V CB -0.456 31.448 31.823 0.134 0.000 0.695 31 V HN 0.793 nan 8.190 nan 0.000 0.463 32 K N -0.324 120.107 120.400 0.052 0.000 2.501 32 K HA 0.595 4.942 4.320 0.045 0.000 0.252 32 K C -1.709 174.959 176.600 0.113 0.000 0.934 32 K CA -0.418 55.904 56.287 0.058 0.000 0.797 32 K CB 3.185 35.691 32.500 0.011 0.000 1.270 32 K HN -0.041 nan 8.250 nan 0.000 0.431 33 V N 1.706 121.712 119.914 0.154 0.000 2.483 33 V HA 0.800 4.947 4.120 0.045 0.000 0.295 33 V C -0.531 175.646 176.094 0.139 0.000 1.035 33 V CA -0.631 61.720 62.300 0.085 0.000 0.896 33 V CB 1.421 33.288 31.823 0.075 0.000 0.986 33 V HN 0.909 nan 8.190 nan 0.000 0.447 34 A N 5.028 127.908 122.820 0.100 0.000 2.547 34 A HA 0.842 5.189 4.320 0.045 0.000 0.297 34 A C -1.195 176.353 177.584 -0.061 0.000 1.056 34 A CA -0.476 51.589 52.037 0.047 0.000 0.688 34 A CB 1.311 20.326 19.000 0.025 0.000 1.282 34 A HN 0.719 nan 8.150 nan 0.000 0.400 35 I N 2.158 122.690 120.570 -0.063 0.000 2.354 35 I HA 0.345 4.542 4.170 0.045 0.000 0.286 35 I C 0.091 176.165 176.117 -0.072 0.000 1.007 35 I CA -0.280 60.984 61.300 -0.061 0.000 1.167 35 I CB 1.508 39.488 38.000 -0.034 0.000 1.320 35 I HN 0.647 nan 8.210 nan 0.000 0.458 36 K N 6.607 126.959 120.400 -0.080 0.000 2.339 36 K HA 0.167 4.514 4.320 0.045 0.000 0.264 36 K C -0.165 176.406 176.600 -0.049 0.000 0.986 36 K CA -0.288 55.948 56.287 -0.085 0.000 0.866 36 K CB 0.798 33.222 32.500 -0.127 0.000 1.103 36 K HN 0.531 nan 8.250 nan 0.000 0.441 37 D N 3.647 124.023 120.400 -0.040 0.000 2.870 37 D HA -0.173 4.494 4.640 0.045 0.000 0.228 37 D C -0.598 175.694 176.300 -0.013 0.000 1.147 37 D CA 1.231 55.216 54.000 -0.025 0.000 0.757 37 D CB -0.577 40.210 40.800 -0.023 0.000 1.091 37 D HN 0.982 nan 8.370 nan 0.000 0.429 38 K N -1.465 118.927 120.400 -0.013 0.000 3.069 38 K HA -0.251 4.096 4.320 0.045 0.000 0.267 38 K C -0.404 176.201 176.600 0.009 0.000 1.082 38 K CA 1.116 57.402 56.287 -0.002 0.000 0.782 38 K CB -0.316 32.184 32.500 0.002 0.000 1.230 38 K HN 0.351 nan 8.250 nan 0.000 0.488 39 Q N 0.085 119.888 119.800 0.007 0.000 2.345 39 Q HA 0.419 4.786 4.340 0.045 0.000 0.268 39 Q C -0.250 175.762 176.000 0.020 0.000 1.054 39 Q CA -0.726 55.093 55.803 0.027 0.000 0.835 39 Q CB 2.207 30.963 28.738 0.030 0.000 1.339 39 Q HN 0.059 nan 8.270 nan 0.000 0.447 40 V N 1.606 121.550 119.914 0.049 0.000 2.481 40 V HA 0.480 4.627 4.120 0.045 0.000 0.286 40 V C 0.086 176.188 176.094 0.013 0.000 1.042 40 V CA -0.553 61.746 62.300 -0.002 0.000 0.928 40 V CB 1.271 33.112 31.823 0.030 0.000 0.986 40 V HN 0.543 nan 8.190 nan 0.000 0.462 41 K N 2.912 123.260 120.400 -0.086 0.000 2.385 41 K HA 0.696 5.043 4.320 0.045 0.000 0.248 41 K C -1.859 174.781 176.600 0.067 0.000 0.955 41 K CA -0.764 55.597 56.287 0.125 0.000 0.816 41 K CB 2.511 35.130 32.500 0.198 0.000 1.250 41 K HN 0.594 nan 8.250 nan 0.000 0.434 42 Y N 0.376 120.926 120.300 0.416 0.000 2.499 42 Y HA 0.390 4.968 4.550 0.047 0.000 0.347 42 Y C -0.776 175.044 175.900 -0.134 0.000 0.987 42 Y CA -0.957 57.248 58.100 0.174 0.000 1.044 42 Y CB 1.344 39.811 38.460 0.012 0.000 1.245 42 Y HN 0.430 nan 8.280 nan 0.000 0.461 43 F N 4.652 124.216 119.950 -0.643 0.000 2.385 43 F HA 0.588 5.148 4.527 0.055 0.000 0.360 43 F C -1.093 174.424 175.800 -0.472 0.000 1.122 43 F CA -1.010 56.380 58.000 -1.017 0.000 1.090 43 F CB 0.311 38.421 39.000 -1.483 0.000 1.150 43 F HN 0.226 nan 8.300 nan 0.000 0.472 44 I N 6.259 126.319 120.570 -0.849 0.000 2.404 44 I HA 0.197 4.394 4.170 0.045 0.000 0.293 44 I C -0.397 175.252 176.117 -0.779 0.000 0.992 44 I CA -0.566 60.307 61.300 -0.712 0.000 1.149 44 I CB 1.501 39.042 38.000 -0.765 0.000 1.315 44 I HN 0.569 nan 8.210 nan 0.000 0.446 45 H N 6.902 125.585 119.070 -0.644 0.000 2.511 45 H HA 0.329 4.912 4.556 0.045 0.000 0.328 45 H C -1.480 173.504 175.328 -0.573 0.000 1.044 45 H CA -0.455 55.304 56.048 -0.482 0.000 1.212 45 H CB 0.967 30.582 29.762 -0.246 0.000 1.428 45 H HN 0.367 nan 8.280 nan 0.000 0.483 46 Y N 2.562 122.216 120.300 -1.077 0.000 2.359 46 Y HA 0.043 4.597 4.550 0.007 0.000 0.334 46 Y C 1.055 176.245 175.900 -1.183 0.000 1.058 46 Y CA -0.308 57.053 58.100 -1.232 0.000 1.244 46 Y CB 0.934 38.167 38.460 -2.046 0.000 1.187 46 Y HN 0.516 nan 8.280 nan 0.000 0.510 47 S N 2.593 117.955 115.700 -0.563 0.000 2.525 47 S HA 0.295 4.792 4.470 0.045 0.000 0.285 47 S C 1.174 175.744 174.600 -0.051 0.000 1.283 47 S CA 0.536 58.596 58.200 -0.234 0.000 1.072 47 S CB 0.159 63.290 63.200 -0.114 0.000 0.867 47 S HN 1.130 nan 8.310 nan 0.000 0.492 48 G N 2.117 110.975 108.800 0.097 0.000 2.176 48 G HA2 -0.209 3.778 3.960 0.045 0.000 0.253 48 G HA3 -0.209 3.778 3.960 0.045 0.000 0.253 48 G C -0.319 174.756 174.900 0.291 0.000 0.979 48 G CA -0.297 44.914 45.100 0.185 0.000 0.641 48 G HN 0.559 nan 8.290 nan 0.000 0.530 49 W N 0.714 121.947 121.300 -0.112 0.000 2.578 49 W HA 0.716 5.364 4.660 -0.019 0.000 0.346 49 W C 0.355 176.964 176.519 0.150 0.000 1.075 49 W CA -2.097 55.173 57.345 -0.126 0.000 1.233 49 W CB 0.413 29.655 29.460 -0.364 0.000 1.358 49 W HN 0.191 nan 8.180 nan 0.000 0.574 50 N N 1.294 120.284 118.700 0.483 0.000 2.441 50 N HA -0.049 4.719 4.740 0.045 0.000 0.251 50 N C 1.093 176.932 175.510 0.549 0.000 1.242 50 N CA 0.488 53.821 53.050 0.471 0.000 0.898 50 N CB 0.780 39.493 38.487 0.377 0.000 1.100 50 N HN 0.375 nan 8.380 nan 0.000 0.443 51 K N 1.152 121.760 120.400 0.346 0.000 2.280 51 K HA -0.101 4.246 4.320 0.045 0.000 0.202 51 K C 0.539 177.264 176.600 0.208 0.000 1.047 51 K CA 0.774 57.232 56.287 0.284 0.000 0.942 51 K CB -0.052 32.538 32.500 0.150 0.000 0.739 51 K HN 0.548 nan 8.250 nan 0.000 0.457 52 N N -0.163 118.595 118.700 0.097 0.000 2.443 52 N HA -0.149 4.618 4.740 0.045 0.000 0.184 52 N C 0.906 176.324 175.510 -0.153 0.000 1.037 52 N CA 0.913 53.910 53.050 -0.088 0.000 0.896 52 N CB -0.149 38.183 38.487 -0.259 0.000 0.959 52 N HN 0.344 nan 8.380 nan 0.000 0.442 53 W N 1.212 122.605 121.300 0.155 0.000 2.863 53 W HA 0.114 4.813 4.660 0.065 0.000 0.258 53 W C 0.093 176.705 176.519 0.155 0.000 1.298 53 W CA -0.552 56.907 57.345 0.190 0.000 1.451 53 W CB -0.127 29.536 29.460 0.338 0.000 1.107 53 W HN -0.180 nan 8.180 nan 0.000 0.641 54 D N 2.053 122.602 120.400 0.248 0.000 2.478 54 D HA 0.072 4.739 4.640 0.045 0.000 0.234 54 D C 0.432 176.583 176.300 -0.249 0.000 1.154 54 D CA 0.876 54.791 54.000 -0.142 0.000 0.874 54 D CB 0.367 41.013 40.800 -0.258 0.000 1.198 54 D HN 0.362 nan 8.370 nan 0.000 0.455 55 E N -0.405 119.445 120.200 -0.583 0.000 2.416 55 E HA 0.378 4.755 4.350 0.045 0.000 0.280 55 E C -1.418 175.022 176.600 -0.267 0.000 1.055 55 E CA -1.108 55.176 56.400 -0.194 0.000 0.825 55 E CB 0.501 30.287 29.700 0.142 0.000 1.312 55 E HN 0.288 nan 8.360 nan 0.000 0.452 56 W N 1.284 122.685 121.300 0.169 0.000 2.287 56 W HA 0.514 5.209 4.660 0.059 0.000 0.313 56 W C -0.606 175.999 176.519 0.142 0.000 1.267 56 W CA -0.148 57.325 57.345 0.213 0.000 1.201 56 W CB 1.573 31.177 29.460 0.240 0.000 1.196 56 W HN 0.263 nan 8.180 nan 0.000 0.536 57 V N 5.578 125.723 119.914 0.385 0.000 2.841 57 V HA 0.434 4.581 4.120 0.045 0.000 0.310 57 V C -1.988 174.303 176.094 0.328 0.000 1.090 57 V CA -2.294 60.175 62.300 0.281 0.000 0.930 57 V CB 2.339 34.257 31.823 0.159 0.000 1.014 57 V HN 0.318 nan 8.190 nan 0.000 0.425 58 P HA 0.262 nan 4.420 nan 0.000 0.277 58 P C 0.591 178.069 177.300 0.297 0.000 1.240 58 P CA -0.124 63.131 63.100 0.258 0.000 0.798 58 P CB 1.310 33.116 31.700 0.176 0.000 0.979 59 E N 0.983 121.404 120.200 0.368 0.000 2.108 59 E HA -0.260 4.117 4.350 0.045 0.000 0.203 59 E C 1.905 178.657 176.600 0.253 0.000 1.022 59 E CA 2.423 59.058 56.400 0.392 0.000 0.823 59 E CB -0.643 29.283 29.700 0.377 0.000 0.744 59 E HN 0.606 nan 8.360 nan 0.000 0.456 60 S N 0.722 116.541 115.700 0.198 0.000 2.392 60 S HA -0.223 4.274 4.470 0.045 0.000 0.232 60 S C 1.816 176.517 174.600 0.167 0.000 1.041 60 S CA 1.450 59.742 58.200 0.153 0.000 1.026 60 S CB -0.259 63.002 63.200 0.102 0.000 0.845 60 S HN 0.218 nan 8.310 nan 0.000 0.465 61 R N 0.113 120.718 120.500 0.175 0.000 2.313 61 R HA 0.257 4.624 4.340 0.045 0.000 0.199 61 R C -0.366 176.050 176.300 0.193 0.000 0.958 61 R CA 0.124 56.370 56.100 0.244 0.000 1.047 61 R CB 0.206 30.638 30.300 0.220 0.000 0.955 61 R HN 0.307 nan 8.270 nan 0.000 0.481 62 V N 1.892 121.836 119.914 0.050 0.000 2.427 62 V HA 0.342 4.489 4.120 0.045 0.000 0.286 62 V C -0.128 175.913 176.094 -0.087 0.000 1.034 62 V CA -0.575 61.578 62.300 -0.245 0.000 0.893 62 V CB 1.892 33.259 31.823 -0.759 0.000 0.982 62 V HN 0.097 nan 8.190 nan 0.000 0.452 63 L N 3.306 124.451 121.223 -0.130 0.000 2.362 63 L HA 0.580 4.947 4.340 0.045 0.000 0.271 63 L C -0.143 176.846 176.870 0.198 0.000 1.002 63 L CA -1.089 53.827 54.840 0.128 0.000 0.818 63 L CB 2.268 44.342 42.059 0.025 0.000 1.298 63 L HN 0.471 nan 8.230 nan 0.000 0.420 64 K N 0.916 121.548 120.400 0.386 0.000 2.436 64 K HA -0.020 4.327 4.320 0.045 0.000 0.275 64 K C -0.718 175.983 176.600 0.169 0.000 0.999 64 K CA 0.326 56.820 56.287 0.345 0.000 0.980 64 K CB 0.122 32.725 32.500 0.171 0.000 0.919 64 K HN 0.289 nan 8.250 nan 0.000 0.484 65 Y N 5.079 125.413 120.300 0.057 0.000 2.568 65 Y HA 0.276 4.852 4.550 0.043 0.000 0.338 65 Y C -0.508 175.391 175.900 -0.001 0.000 1.245 65 Y CA -0.250 57.849 58.100 -0.002 0.000 1.667 65 Y CB -0.104 38.346 38.460 -0.018 0.000 1.568 65 Y HN 0.245 nan 8.280 nan 0.000 0.471 66 V N -0.096 119.735 119.914 -0.139 0.000 3.159 66 V HA 0.412 4.559 4.120 0.045 0.000 0.308 66 V C 0.566 176.565 176.094 -0.157 0.000 1.190 66 V CA -1.014 61.231 62.300 -0.092 0.000 1.037 66 V CB 1.871 33.681 31.823 -0.022 0.000 1.060 66 V HN 0.308 nan 8.190 nan 0.000 0.437 67 D N 1.028 121.364 120.400 -0.107 0.000 2.157 67 D HA -0.189 4.478 4.640 0.045 0.000 0.191 67 D C 1.949 178.189 176.300 -0.100 0.000 1.004 67 D CA 2.553 56.491 54.000 -0.104 0.000 0.854 67 D CB -0.267 40.496 40.800 -0.061 0.000 0.936 67 D HN 0.840 nan 8.370 nan 0.000 0.446 68 T N 1.189 115.699 114.554 -0.072 0.000 2.699 68 T HA -0.138 4.239 4.350 0.045 0.000 0.268 68 T C 1.574 176.230 174.700 -0.074 0.000 1.036 68 T CA 1.253 63.318 62.100 -0.057 0.000 1.147 68 T CB -0.144 68.704 68.868 -0.033 0.000 0.862 68 T HN 0.133 nan 8.240 nan 0.000 0.446 69 N N 0.791 119.431 118.700 -0.099 0.000 2.354 69 N HA 0.140 4.907 4.740 0.045 0.000 0.179 69 N C 1.864 177.266 175.510 -0.181 0.000 1.021 69 N CA 0.428 53.407 53.050 -0.118 0.000 0.887 69 N CB -0.338 38.086 38.487 -0.105 0.000 0.974 69 N HN 0.339 nan 8.380 nan 0.000 0.437 70 L N 0.817 121.899 121.223 -0.236 0.000 2.046 70 L HA -0.186 4.181 4.340 0.045 0.000 0.208 70 L C 2.536 179.309 176.870 -0.161 0.000 1.077 70 L CA 1.098 55.785 54.840 -0.256 0.000 0.747 70 L CB -0.280 41.598 42.059 -0.302 0.000 0.896 70 L HN 0.117 nan 8.230 nan 0.000 0.432 71 Q N 0.810 120.537 119.800 -0.121 0.000 2.124 71 Q HA -0.254 4.114 4.340 0.045 0.000 0.202 71 Q C 2.112 178.067 176.000 -0.074 0.000 0.977 71 Q CA 1.825 57.578 55.803 -0.083 0.000 0.850 71 Q CB -0.146 28.555 28.738 -0.061 0.000 0.901 71 Q HN 0.296 nan 8.270 nan 0.000 0.429 72 K N -0.243 120.111 120.400 -0.076 0.000 2.057 72 K HA -0.248 4.099 4.320 0.045 0.000 0.207 72 K C 2.153 178.703 176.600 -0.083 0.000 1.049 72 K CA 1.557 57.812 56.287 -0.054 0.000 0.931 72 K CB -0.206 32.275 32.500 -0.032 0.000 0.714 72 K HN 0.431 nan 8.250 nan 0.000 0.440 73 Q N 0.715 120.432 119.800 -0.138 0.000 2.061 73 Q HA -0.248 4.120 4.340 0.045 0.000 0.204 73 Q C 2.221 178.142 176.000 -0.131 0.000 0.984 73 Q CA 1.774 57.472 55.803 -0.176 0.000 0.846 73 Q CB -0.066 28.541 28.738 -0.217 0.000 0.902 73 Q HN 0.273 nan 8.270 nan 0.000 0.421 74 R N 0.117 120.554 120.500 -0.106 0.000 2.083 74 R HA -0.164 4.204 4.340 0.045 0.000 0.237 74 R C 2.106 178.371 176.300 -0.058 0.000 1.137 74 R CA 2.045 58.098 56.100 -0.078 0.000 0.951 74 R CB -0.003 30.256 30.300 -0.067 0.000 0.851 74 R HN 0.402 nan 8.270 nan 0.000 0.434 75 E N -0.087 120.084 120.200 -0.048 0.000 2.110 75 E HA -0.180 4.197 4.350 0.045 0.000 0.193 75 E C 1.954 178.541 176.600 -0.021 0.000 0.988 75 E CA 1.115 57.498 56.400 -0.028 0.000 0.804 75 E CB -0.005 29.684 29.700 -0.018 0.000 0.745 75 E HN 0.363 nan 8.360 nan 0.000 0.458 76 L N 0.565 121.770 121.223 -0.030 0.000 2.156 76 L HA -0.169 4.198 4.340 0.045 0.000 0.208 76 L C 2.411 179.261 176.870 -0.033 0.000 1.095 76 L CA 0.954 55.785 54.840 -0.015 0.000 0.770 76 L CB -0.255 41.800 42.059 -0.006 0.000 0.914 76 L HN 0.127 nan 8.230 nan 0.000 0.439 77 Q N 0.017 119.780 119.800 -0.061 0.000 2.119 77 Q HA -0.232 4.135 4.340 0.045 0.000 0.201 77 Q C 2.178 178.160 176.000 -0.030 0.000 0.972 77 Q CA 1.378 57.145 55.803 -0.061 0.000 0.847 77 Q CB -0.035 28.654 28.738 -0.080 0.000 0.903 77 Q HN 0.345 nan 8.270 nan 0.000 0.433 78 K N 0.657 121.043 120.400 -0.023 0.000 2.026 78 K HA -0.153 4.194 4.320 0.045 0.000 0.208 78 K C 2.078 178.681 176.600 0.006 0.000 1.048 78 K CA 1.189 57.471 56.287 -0.008 0.000 0.929 78 K CB -0.171 32.323 32.500 -0.010 0.000 0.713 78 K HN 0.169 nan 8.250 nan 0.000 0.439 79 A N 1.179 124.002 122.820 0.005 0.000 1.940 79 A HA -0.213 4.134 4.320 0.045 0.000 0.219 79 A C 1.813 179.414 177.584 0.027 0.000 1.176 79 A CA 2.098 54.145 52.037 0.016 0.000 0.631 79 A CB -0.760 18.250 19.000 0.017 0.000 0.814 79 A HN 0.439 nan 8.150 nan 0.000 0.446 80 N N -0.969 117.744 118.700 0.022 0.000 2.270 80 N HA -0.089 4.678 4.740 0.045 0.000 0.181 80 N C 1.850 177.396 175.510 0.059 0.000 1.016 80 N CA 1.270 54.341 53.050 0.035 0.000 0.870 80 N CB -0.172 38.324 38.487 0.015 0.000 0.979 80 N HN 0.559 nan 8.380 nan 0.000 0.431 81 Q N 0.211 120.037 119.800 0.044 0.000 2.172 81 Q HA 0.027 4.394 4.340 0.045 0.000 0.200 81 Q C 1.376 177.437 176.000 0.103 0.000 0.964 81 Q CA 0.955 56.803 55.803 0.075 0.000 0.855 81 Q CB 0.146 28.907 28.738 0.038 0.000 0.918 81 Q HN 0.426 nan 8.270 nan 0.000 0.444 82 E N -0.328 119.910 120.200 0.063 0.000 2.274 82 E HA -0.148 4.229 4.350 0.045 0.000 0.194 82 E C 1.738 178.369 176.600 0.052 0.000 0.996 82 E CA 0.559 56.989 56.400 0.049 0.000 0.840 82 E CB 0.169 29.886 29.700 0.029 0.000 0.772 82 E HN 0.401 nan 8.360 nan 0.000 0.491 83 Q N -0.722 119.121 119.800 0.071 0.000 2.163 83 Q HA -0.103 4.264 4.340 0.045 0.000 0.198 83 Q C 1.577 177.630 176.000 0.089 0.000 0.954 83 Q CA 0.685 56.527 55.803 0.066 0.000 0.851 83 Q CB 0.019 28.797 28.738 0.066 0.000 0.928 83 Q HN 0.331 nan 8.270 nan 0.000 0.459 84 Y N 0.679 120.980 120.300 0.001 0.000 2.439 84 Y HA -0.051 4.530 4.550 0.052 0.000 0.292 84 Y C 1.964 177.863 175.900 -0.001 0.000 1.130 84 Y CA 0.962 59.062 58.100 0.001 0.000 1.254 84 Y CB -0.022 38.438 38.460 -0.000 0.000 1.000 84 Y HN 0.057 nan 8.280 nan 0.000 0.554 85 A N -0.163 122.673 122.820 0.026 0.000 2.067 85 A HA -0.057 4.290 4.320 0.045 0.000 0.217 85 A C 1.806 179.342 177.584 -0.079 0.000 1.156 85 A CA 1.382 53.397 52.037 -0.037 0.000 0.683 85 A CB -0.345 18.670 19.000 0.026 0.000 0.808 85 A HN 0.583 nan 8.150 nan 0.000 0.455 86 E N -0.777 119.388 120.200 -0.059 0.000 2.474 86 E HA 0.107 4.485 4.350 0.045 0.000 0.195 86 E C 1.623 178.177 176.600 -0.078 0.000 1.039 86 E CA 0.261 56.629 56.400 -0.054 0.000 0.881 86 E CB 0.227 29.913 29.700 -0.022 0.000 0.970 86 E HN 0.564 nan 8.360 nan 0.000 0.486 87 G N 1.288 110.007 108.800 -0.134 0.000 2.545 87 G HA2 -0.133 3.854 3.960 0.045 0.000 0.212 87 G HA3 -0.133 3.854 3.960 0.045 0.000 0.212 87 G C 1.439 176.230 174.900 -0.181 0.000 1.144 87 G CA -0.035 44.977 45.100 -0.145 0.000 0.813 87 G HN 0.021 nan 8.290 nan 0.000 0.531 88 K N -0.241 120.008 120.400 -0.252 0.000 2.486 88 K HA 0.272 4.619 4.320 0.045 0.000 0.194 88 K C 1.766 178.295 176.600 -0.119 0.000 1.033 88 K CA 0.176 56.335 56.287 -0.213 0.000 1.004 88 K CB 0.033 32.374 32.500 -0.266 0.000 0.798 88 K HN 0.248 nan 8.250 nan 0.000 0.495 89 M N 1.205 120.747 119.600 -0.096 0.000 2.431 89 M HA 0.056 4.563 4.480 0.045 0.000 0.237 89 M C 0.295 176.566 176.300 -0.049 0.000 1.130 89 M CA 0.164 55.427 55.300 -0.061 0.000 1.002 89 M CB 0.326 32.897 32.600 -0.048 0.000 1.524 89 M HN 0.083 nan 8.290 nan 0.000 0.482 90 R N 0.000 120.467 120.500 -0.055 0.000 2.786 90 R HA 0.000 4.367 4.340 0.045 0.000 0.208 90 R CA 0.000 56.076 56.100 -0.040 0.000 0.921 90 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 90 R HN 0.000 nan 8.270 nan 0.000 0.535