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 2w4c_1_A DATA FIRST_RESID 4 DATA SEQUENCE NTLISVDYEI FGKVQGVFFR KHTQAEGKKL GLVGWVQNTD RGTVQGQLQG DATA SEQUENCE PISKVRHMQE WLETRGSPKS HIDKANFNNE KVILKLDYSD FQIVA 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.517 175.510 0.012 0.000 1.280 4 N CA 0.000 53.056 53.050 0.009 0.000 0.885 4 N CB 0.000 38.492 38.487 0.009 0.000 1.341 5 T N 2.480 117.041 114.554 0.012 0.000 2.752 5 T HA 0.312 4.581 4.350 -0.134 0.000 0.295 5 T C 0.199 174.908 174.700 0.016 0.000 0.923 5 T CA -0.071 62.038 62.100 0.014 0.000 1.112 5 T CB 0.244 69.119 68.868 0.012 0.000 0.884 5 T HN 0.204 nan 8.240 nan 0.000 0.525 6 L N 5.098 126.334 121.223 0.021 0.000 2.309 6 L HA 0.693 4.952 4.340 -0.134 0.000 0.282 6 L C 0.278 177.166 176.870 0.030 0.000 1.036 6 L CA -1.055 53.801 54.840 0.027 0.000 0.806 6 L CB 1.077 43.156 42.059 0.032 0.000 1.220 6 L HN 0.629 nan 8.230 nan 0.000 0.429 7 I N -1.025 119.565 120.570 0.033 0.000 3.002 7 I HA 0.739 4.828 4.170 -0.134 0.000 0.310 7 I C -0.515 175.633 176.117 0.052 0.000 1.087 7 I CA -0.535 60.787 61.300 0.036 0.000 1.017 7 I CB 2.299 40.313 38.000 0.023 0.000 1.226 7 I HN 0.480 nan 8.210 nan 0.000 0.443 8 S N 2.502 118.238 115.700 0.061 0.000 2.513 8 S HA 0.811 5.200 4.470 -0.134 0.000 0.299 8 S C -1.268 173.378 174.600 0.077 0.000 1.087 8 S CA -0.528 57.721 58.200 0.081 0.000 1.012 8 S CB 1.913 65.175 63.200 0.104 0.000 1.044 8 S HN 0.730 nan 8.310 nan 0.000 0.485 9 V N 3.337 123.306 119.914 0.091 0.000 2.932 9 V HA 0.503 4.543 4.120 -0.134 0.000 0.307 9 V C -1.777 174.413 176.094 0.161 0.000 1.147 9 V CA -0.766 61.605 62.300 0.117 0.000 0.951 9 V CB 2.314 34.188 31.823 0.086 0.000 1.031 9 V HN 0.981 nan 8.190 nan 0.000 0.426 10 D N 4.493 124.989 120.400 0.160 0.000 2.225 10 D HA 0.543 5.102 4.640 -0.134 0.000 0.249 10 D C -0.952 175.493 176.300 0.241 0.000 1.052 10 D CA 0.577 54.629 54.000 0.086 0.000 0.909 10 D CB 1.265 42.094 40.800 0.049 0.000 1.186 10 D HN 0.632 nan 8.370 nan 0.000 0.431 11 Y N -1.688 118.642 120.300 0.050 0.000 2.545 11 Y HA 0.692 5.159 4.550 -0.138 0.000 0.348 11 Y C -0.773 175.092 175.900 -0.058 0.000 1.002 11 Y CA -1.183 56.961 58.100 0.073 0.000 1.039 11 Y CB 1.625 40.222 38.460 0.229 0.000 1.271 11 Y HN 0.233 nan 8.280 nan 0.000 0.467 12 E N 3.197 123.423 120.200 0.043 0.000 2.278 12 E HA 0.491 4.760 4.350 -0.134 0.000 0.272 12 E C -1.836 174.751 176.600 -0.023 0.000 0.890 12 E CA -0.789 55.575 56.400 -0.060 0.000 0.770 12 E CB 1.482 31.141 29.700 -0.068 0.000 1.212 12 E HN 0.677 nan 8.360 nan 0.000 0.415 13 I N 4.792 125.277 120.570 -0.140 0.000 2.354 13 I HA 0.377 4.466 4.170 -0.134 0.000 0.292 13 I C -0.463 175.459 176.117 -0.325 0.000 0.989 13 I CA -0.499 60.726 61.300 -0.124 0.000 1.188 13 I CB 0.379 38.273 38.000 -0.176 0.000 1.342 13 I HN 0.500 nan 8.210 nan 0.000 0.457 14 F N 3.266 123.129 119.950 -0.146 0.000 2.458 14 F HA 0.808 5.253 4.527 -0.137 0.000 0.330 14 F C 0.957 176.689 175.800 -0.113 0.000 1.082 14 F CA 0.019 57.947 58.000 -0.121 0.000 0.995 14 F CB 2.164 41.111 39.000 -0.089 0.000 1.170 14 F HN 0.703 nan 8.300 nan 0.000 0.478 15 G N 1.699 110.531 108.800 0.054 0.000 2.278 15 G HA2 -0.021 3.858 3.960 -0.134 0.000 0.265 15 G HA3 -0.021 3.858 3.960 -0.134 0.000 0.265 15 G C -1.558 173.336 174.900 -0.010 0.000 1.329 15 G CA -1.193 43.926 45.100 0.031 0.000 1.017 15 G HN 0.627 nan 8.290 nan 0.000 0.472 16 K N 0.767 121.185 120.400 0.030 0.000 2.171 16 K HA 0.447 4.686 4.320 -0.134 0.000 0.274 16 K C 1.009 177.581 176.600 -0.046 0.000 1.110 16 K CA 0.360 56.656 56.287 0.014 0.000 0.952 16 K CB 0.084 32.645 32.500 0.101 0.000 1.309 16 K HN 1.151 nan 8.250 nan 0.000 0.414 17 V N 0.312 120.151 119.914 -0.124 0.000 3.398 17 V HA 0.227 4.266 4.120 -0.134 0.000 0.298 17 V C 0.019 176.028 176.094 -0.141 0.000 1.496 17 V CA -0.397 61.761 62.300 -0.237 0.000 1.044 17 V CB 0.025 31.475 31.823 -0.621 0.000 0.880 17 V HN 0.510 nan 8.190 nan 0.000 0.443 18 Q N 0.544 120.287 119.800 -0.094 0.000 2.351 18 Q HA 0.655 4.914 4.340 -0.134 0.000 0.273 18 Q C 0.878 176.828 176.000 -0.083 0.000 1.077 18 Q CA -0.434 55.324 55.803 -0.075 0.000 0.843 18 Q CB 1.855 30.545 28.738 -0.080 0.000 1.367 18 Q HN 0.625 nan 8.270 nan 0.000 0.449 19 G N 0.179 108.901 108.800 -0.130 0.000 2.179 19 G HA2 -0.252 3.628 3.960 -0.134 0.000 0.257 19 G HA3 -0.252 3.628 3.960 -0.134 0.000 0.257 19 G C 0.275 175.028 174.900 -0.244 0.000 1.010 19 G CA 0.683 45.665 45.100 -0.197 0.000 0.736 19 G HN 0.821 nan 8.290 nan 0.000 0.513 20 V N -4.909 114.876 119.914 -0.215 0.000 3.265 20 V HA 0.584 4.623 4.120 -0.134 0.000 0.346 20 V C 1.010 177.160 176.094 0.093 0.000 1.447 20 V CA 0.192 62.447 62.300 -0.076 0.000 1.179 20 V CB -1.215 30.611 31.823 0.005 0.000 1.103 20 V HN 1.102 nan 8.190 nan 0.000 0.530 21 F N -1.477 118.559 119.950 0.142 0.000 3.091 21 F HA -0.265 4.165 4.527 -0.162 0.000 0.288 21 F C 1.134 177.103 175.800 0.282 0.000 0.907 21 F CA 1.011 59.136 58.000 0.208 0.000 1.028 21 F CB -2.673 36.470 39.000 0.238 0.000 1.022 21 F HN 0.389 nan 8.300 nan 0.000 0.665 22 F N 0.415 120.480 119.950 0.192 0.000 2.134 22 F HA -0.153 4.268 4.527 -0.177 0.000 0.299 22 F C 2.370 178.335 175.800 0.275 0.000 1.097 22 F CA 2.136 60.252 58.000 0.195 0.000 1.264 22 F CB -0.152 38.903 39.000 0.092 0.000 1.001 22 F HN -0.019 nan 8.300 nan 0.000 0.479 23 R N 0.049 120.813 120.500 0.440 0.000 2.075 23 R HA -0.153 4.107 4.340 -0.134 0.000 0.232 23 R C 2.292 178.742 176.300 0.250 0.000 1.126 23 R CA 1.500 57.814 56.100 0.358 0.000 0.963 23 R CB -0.471 30.003 30.300 0.290 0.000 0.858 23 R HN 0.201 nan 8.270 nan 0.000 0.435 24 K N 0.334 120.881 120.400 0.245 0.000 2.020 24 K HA -0.214 4.025 4.320 -0.134 0.000 0.212 24 K C 1.946 178.542 176.600 -0.006 0.000 1.050 24 K CA 1.650 58.008 56.287 0.118 0.000 0.929 24 K CB -0.105 32.477 32.500 0.136 0.000 0.714 24 K HN 0.386 nan 8.250 nan 0.000 0.443 25 H N -0.554 118.547 119.070 0.052 0.000 2.389 25 H HA -0.062 4.433 4.556 -0.102 0.000 0.299 25 H C 2.073 177.320 175.328 -0.135 0.000 1.081 25 H CA 1.656 57.711 56.048 0.012 0.000 1.345 25 H CB 0.048 29.877 29.762 0.110 0.000 1.393 25 H HN 0.328 nan 8.280 nan 0.000 0.520 26 T N 0.797 115.373 114.554 0.037 0.000 2.737 26 T HA -0.184 4.085 4.350 -0.134 0.000 0.265 26 T C 2.051 176.445 174.700 -0.509 0.000 1.038 26 T CA 1.333 63.327 62.100 -0.177 0.000 1.144 26 T CB -0.171 68.813 68.868 0.193 0.000 0.866 26 T HN 0.412 nan 8.240 nan 0.000 0.434 27 Q N 0.700 120.312 119.800 -0.312 0.000 2.061 27 Q HA -0.165 4.094 4.340 -0.134 0.000 0.204 27 Q C 2.486 178.174 176.000 -0.520 0.000 0.984 27 Q CA 1.716 57.239 55.803 -0.467 0.000 0.846 27 Q CB -0.336 28.374 28.738 -0.047 0.000 0.902 27 Q HN 0.534 nan 8.270 nan 0.000 0.421 28 A N 0.460 123.056 122.820 -0.373 0.000 1.883 28 A HA -0.245 3.994 4.320 -0.134 0.000 0.217 28 A C 1.896 179.202 177.584 -0.462 0.000 1.186 28 A CA 1.857 53.684 52.037 -0.349 0.000 0.624 28 A CB -0.693 18.129 19.000 -0.298 0.000 0.822 28 A HN 0.510 nan 8.150 nan 0.000 0.444 29 E N -0.282 119.523 120.200 -0.658 0.000 2.072 29 E HA -0.007 4.262 4.350 -0.134 0.000 0.191 29 E C 2.038 178.197 176.600 -0.734 0.000 0.985 29 E CA 1.336 57.240 56.400 -0.826 0.000 0.801 29 E CB -0.728 28.039 29.700 -1.555 0.000 0.750 29 E HN 0.423 nan 8.360 nan 0.000 0.452 30 G N 0.781 109.071 108.800 -0.850 0.000 2.446 30 G HA2 -0.314 3.565 3.960 -0.134 0.000 0.217 30 G HA3 -0.314 3.565 3.960 -0.134 0.000 0.217 30 G C 1.496 176.127 174.900 -0.449 0.000 1.168 30 G CA 1.076 45.719 45.100 -0.761 0.000 0.771 30 G HN 0.240 nan 8.290 nan 0.000 0.551 31 K N 0.230 120.371 120.400 -0.433 0.000 2.057 31 K HA -0.062 4.177 4.320 -0.134 0.000 0.207 31 K C 2.450 178.933 176.600 -0.195 0.000 1.049 31 K CA 1.250 57.413 56.287 -0.208 0.000 0.931 31 K CB -0.161 32.242 32.500 -0.162 0.000 0.714 31 K HN 0.272 nan 8.250 nan 0.000 0.440 32 K N 1.295 121.538 120.400 -0.260 0.000 2.103 32 K HA -0.128 4.111 4.320 -0.134 0.000 0.207 32 K C 1.639 178.107 176.600 -0.221 0.000 1.048 32 K CA 1.166 57.317 56.287 -0.226 0.000 0.930 32 K CB 0.002 32.343 32.500 -0.264 0.000 0.716 32 K HN 0.092 nan 8.250 nan 0.000 0.444 33 L N 0.024 121.081 121.223 -0.278 0.000 2.591 33 L HA 0.133 4.392 4.340 -0.134 0.000 0.228 33 L C 0.861 177.645 176.870 -0.143 0.000 1.133 33 L CA 0.362 55.050 54.840 -0.253 0.000 0.880 33 L CB 0.108 41.956 42.059 -0.351 0.000 1.033 33 L HN 0.531 nan 8.230 nan 0.000 0.450 34 G N 0.823 109.559 108.800 -0.106 0.000 2.198 34 G HA2 -0.270 3.609 3.960 -0.134 0.000 0.257 34 G HA3 -0.270 3.609 3.960 -0.134 0.000 0.257 34 G C 0.044 174.944 174.900 0.001 0.000 1.042 34 G CA -0.021 45.054 45.100 -0.042 0.000 0.791 34 G HN 0.253 nan 8.290 nan 0.000 0.502 35 L N -0.546 120.687 121.223 0.018 0.000 2.375 35 L HA 0.804 5.064 4.340 -0.134 0.000 0.268 35 L C 1.020 178.038 176.870 0.247 0.000 1.058 35 L CA -1.166 53.743 54.840 0.115 0.000 0.803 35 L CB 1.614 43.751 42.059 0.130 0.000 1.212 35 L HN 0.249 nan 8.230 nan 0.000 0.451 36 V N -1.385 118.651 119.914 0.203 0.000 3.113 36 V HA 1.099 5.138 4.120 -0.134 0.000 0.316 36 V C 0.065 176.073 176.094 -0.144 0.000 1.125 36 V CA 0.252 62.633 62.300 0.136 0.000 1.026 36 V CB 1.354 33.272 31.823 0.158 0.000 1.080 36 V HN 1.004 nan 8.190 nan 0.000 0.444 37 G N -0.314 108.165 108.800 -0.535 0.000 2.247 37 G HA2 0.246 4.125 3.960 -0.134 0.000 0.229 37 G HA3 0.246 4.125 3.960 -0.134 0.000 0.229 37 G C -1.380 172.829 174.900 -1.151 0.000 1.345 37 G CA -0.062 44.458 45.100 -0.966 0.000 1.100 37 G HN 2.102 nan 8.290 nan 0.000 0.473 38 W N -1.608 118.981 121.300 -1.186 0.000 3.066 38 W HA 0.771 5.350 4.660 -0.134 0.000 0.330 38 W C -1.801 174.594 176.519 -0.207 0.000 1.253 38 W CA -0.596 56.335 57.345 -0.689 0.000 1.187 38 W CB 0.917 30.095 29.460 -0.471 0.000 1.434 38 W HN 1.277 nan 8.180 nan 0.000 0.572 39 V N 1.421 121.508 119.914 0.287 0.000 2.971 39 V HA 0.661 4.700 4.120 -0.134 0.000 0.309 39 V C -1.266 175.044 176.094 0.360 0.000 1.130 39 V CA -0.338 62.144 62.300 0.303 0.000 0.964 39 V CB 2.101 34.228 31.823 0.508 0.000 1.029 39 V HN 0.752 nan 8.190 nan 0.000 0.427 40 Q N 3.719 123.682 119.800 0.270 0.000 2.472 40 Q HA 0.445 4.704 4.340 -0.134 0.000 0.281 40 Q C -1.398 174.678 176.000 0.127 0.000 0.997 40 Q CA -0.644 55.303 55.803 0.239 0.000 0.828 40 Q CB 2.271 31.216 28.738 0.346 0.000 1.443 40 Q HN 0.919 nan 8.270 nan 0.000 0.390 41 N N 0.746 119.497 118.700 0.085 0.000 2.530 41 N HA 0.312 4.972 4.740 -0.134 0.000 0.277 41 N C -0.494 175.017 175.510 0.001 0.000 1.168 41 N CA 0.106 53.166 53.050 0.016 0.000 0.979 41 N CB 1.190 39.682 38.487 0.008 0.000 1.141 41 N HN 0.582 nan 8.380 nan 0.000 0.459 42 T N -2.498 112.027 114.554 -0.048 0.000 2.948 42 T HA 0.160 4.429 4.350 -0.134 0.000 0.285 42 T C 0.733 175.402 174.700 -0.051 0.000 1.019 42 T CA -0.847 61.225 62.100 -0.047 0.000 1.013 42 T CB 1.361 70.178 68.868 -0.085 0.000 1.117 42 T HN 0.559 nan 8.240 nan 0.000 0.533 43 D N -0.105 120.273 120.400 -0.037 0.000 2.363 43 D HA -0.113 4.446 4.640 -0.134 0.000 0.220 43 D C 1.324 177.600 176.300 -0.038 0.000 0.994 43 D CA 0.102 54.084 54.000 -0.031 0.000 0.890 43 D CB -0.158 40.631 40.800 -0.018 0.000 0.906 43 D HN 0.796 nan 8.370 nan 0.000 0.530 44 R N -0.376 120.090 120.500 -0.057 0.000 2.426 44 R HA 0.338 4.597 4.340 -0.134 0.000 0.263 44 R C 1.151 177.394 176.300 -0.095 0.000 0.961 44 R CA 0.383 56.449 56.100 -0.057 0.000 1.086 44 R CB -0.488 29.791 30.300 -0.035 0.000 1.186 44 R HN 0.031 nan 8.270 nan 0.000 0.537 45 G N 0.859 109.596 108.800 -0.106 0.000 2.179 45 G HA2 -0.356 3.524 3.960 -0.134 0.000 0.260 45 G HA3 -0.356 3.524 3.960 -0.134 0.000 0.260 45 G C 0.261 175.042 174.900 -0.199 0.000 0.977 45 G CA 0.600 45.628 45.100 -0.120 0.000 0.641 45 G HN 0.649 nan 8.290 nan 0.000 0.533 46 T N -2.424 111.961 114.554 -0.282 0.000 2.884 46 T HA 0.735 5.004 4.350 -0.134 0.000 0.277 46 T C 0.017 174.534 174.700 -0.305 0.000 0.976 46 T CA -0.302 61.545 62.100 -0.423 0.000 0.956 46 T CB 2.596 71.031 68.868 -0.721 0.000 1.113 46 T HN 0.785 nan 8.240 nan 0.000 0.554 47 V N 2.325 122.039 119.914 -0.333 0.000 2.495 47 V HA 0.536 4.576 4.120 -0.134 0.000 0.298 47 V C -0.151 175.856 176.094 -0.145 0.000 1.031 47 V CA -0.750 61.443 62.300 -0.180 0.000 0.871 47 V CB 1.108 32.806 31.823 -0.209 0.000 0.988 47 V HN 1.096 nan 8.190 nan 0.000 0.432 48 Q N 3.652 123.347 119.800 -0.175 0.000 2.484 48 Q HA 0.951 5.210 4.340 -0.134 0.000 0.285 48 Q C -0.298 175.153 176.000 -0.914 0.000 1.097 48 Q CA -0.598 54.930 55.803 -0.459 0.000 0.802 48 Q CB 3.037 31.602 28.738 -0.288 0.000 1.444 48 Q HN 0.884 nan 8.270 nan 0.000 0.429 49 G N 0.227 107.975 108.800 -1.754 0.000 2.335 49 G HA2 0.307 4.186 3.960 -0.134 0.000 0.291 49 G HA3 0.307 4.186 3.960 -0.134 0.000 0.291 49 G C -1.889 171.895 174.900 -1.860 0.000 1.261 49 G CA -0.730 42.941 45.100 -2.382 0.000 0.871 49 G HN 0.556 nan 8.290 nan 0.000 0.491 50 Q N -0.706 118.175 119.800 -1.532 0.000 2.397 50 Q HA 0.676 4.935 4.340 -0.134 0.000 0.275 50 Q C -1.213 174.660 176.000 -0.211 0.000 1.090 50 Q CA -0.709 54.767 55.803 -0.545 0.000 0.809 50 Q CB 3.068 31.615 28.738 -0.318 0.000 1.362 50 Q HN 0.440 nan 8.270 nan 0.000 0.431 51 L N 1.757 123.014 121.223 0.057 0.000 2.346 51 L HA 0.547 4.807 4.340 -0.134 0.000 0.276 51 L C -0.677 176.233 176.870 0.067 0.000 1.006 51 L CA -0.650 54.242 54.840 0.087 0.000 0.817 51 L CB 1.835 43.970 42.059 0.126 0.000 1.272 51 L HN 0.489 nan 8.230 nan 0.000 0.421 52 Q N 1.905 121.749 119.800 0.073 0.000 2.331 52 Q HA 0.800 5.060 4.340 -0.134 0.000 0.272 52 Q C -0.425 175.623 176.000 0.081 0.000 1.062 52 Q CA -0.757 55.101 55.803 0.092 0.000 0.806 52 Q CB 3.261 32.084 28.738 0.142 0.000 1.312 52 Q HN 0.866 nan 8.270 nan 0.000 0.431 53 G N 1.651 110.487 108.800 0.060 0.000 2.333 53 G HA2 0.229 4.108 3.960 -0.134 0.000 0.288 53 G HA3 0.229 4.108 3.960 -0.134 0.000 0.288 53 G C -3.225 171.692 174.900 0.028 0.000 1.286 53 G CA -0.898 44.229 45.100 0.044 0.000 0.865 53 G HN 0.317 nan 8.290 nan 0.000 0.506 54 P HA 0.300 nan 4.420 nan 0.000 0.267 54 P C 1.162 178.467 177.300 0.008 0.000 1.200 54 P CA -0.276 62.832 63.100 0.013 0.000 0.772 54 P CB 0.613 32.319 31.700 0.009 0.000 0.855 55 I N 1.255 121.829 120.570 0.007 0.000 2.163 55 I HA -0.323 3.766 4.170 -0.134 0.000 0.243 55 I C 2.268 178.384 176.117 -0.001 0.000 1.085 55 I CA 2.417 63.716 61.300 -0.000 0.000 1.347 55 I CB -0.717 37.283 38.000 -0.000 0.000 1.044 55 I HN 0.422 nan 8.210 nan 0.000 0.408 56 S N 0.572 116.277 115.700 0.007 0.000 2.399 56 S HA -0.148 4.241 4.470 -0.134 0.000 0.231 56 S C 1.986 176.607 174.600 0.035 0.000 1.022 56 S CA 0.737 58.948 58.200 0.018 0.000 0.983 56 S CB -0.237 62.976 63.200 0.021 0.000 0.803 56 S HN 0.297 nan 8.310 nan 0.000 0.480 57 K N 1.191 121.601 120.400 0.015 0.000 2.062 57 K HA 0.164 4.404 4.320 -0.134 0.000 0.205 57 K C 2.292 178.884 176.600 -0.012 0.000 1.051 57 K CA 1.014 57.297 56.287 -0.005 0.000 0.941 57 K CB -1.089 31.392 32.500 -0.031 0.000 0.719 57 K HN 0.377 nan 8.250 nan 0.000 0.440 58 V N 2.115 122.022 119.914 -0.012 0.000 2.343 58 V HA -0.225 3.815 4.120 -0.134 0.000 0.247 58 V C 2.506 178.571 176.094 -0.049 0.000 1.051 58 V CA 1.567 63.850 62.300 -0.029 0.000 1.036 58 V CB -0.385 31.422 31.823 -0.027 0.000 0.654 58 V HN 0.256 nan 8.190 nan 0.000 0.451 59 R N -0.523 119.957 120.500 -0.033 0.000 2.081 59 R HA -0.192 4.068 4.340 -0.134 0.000 0.235 59 R C 2.228 178.551 176.300 0.037 0.000 1.131 59 R CA 2.029 58.105 56.100 -0.040 0.000 0.960 59 R CB -0.979 29.305 30.300 -0.027 0.000 0.856 59 R HN 0.745 nan 8.270 nan 0.000 0.436 60 H N 0.059 119.107 119.070 -0.036 0.000 2.319 60 H HA -0.166 4.307 4.556 -0.137 0.000 0.299 60 H C 2.212 177.549 175.328 0.016 0.000 1.092 60 H CA 1.977 58.020 56.048 -0.008 0.000 1.302 60 H CB 0.076 29.825 29.762 -0.022 0.000 1.373 60 H HN -0.002 nan 8.280 nan 0.000 0.497 61 M N 0.896 120.573 119.600 0.130 0.000 2.117 61 M HA -0.176 4.224 4.480 -0.134 0.000 0.262 61 M C 2.209 178.595 176.300 0.144 0.000 1.065 61 M CA 1.621 56.956 55.300 0.058 0.000 1.114 61 M CB -0.156 32.395 32.600 -0.082 0.000 1.361 61 M HN 0.368 nan 8.290 nan 0.000 0.408 62 Q N -0.290 119.524 119.800 0.024 0.000 2.096 62 Q HA -0.239 4.020 4.340 -0.134 0.000 0.204 62 Q C 2.009 178.129 176.000 0.201 0.000 0.982 62 Q CA 2.120 57.910 55.803 -0.021 0.000 0.850 62 Q CB -0.371 28.055 28.738 -0.521 0.000 0.901 62 Q HN 0.657 nan 8.270 nan 0.000 0.422 63 E N -0.219 120.074 120.200 0.154 0.000 2.077 63 E HA -0.223 4.047 4.350 -0.134 0.000 0.193 63 E C 1.588 178.318 176.600 0.216 0.000 0.989 63 E CA 1.036 57.533 56.400 0.162 0.000 0.800 63 E CB -0.245 29.508 29.700 0.088 0.000 0.746 63 E HN 0.439 nan 8.360 nan 0.000 0.452 64 W N 1.409 122.761 121.300 0.086 0.000 2.342 64 W HA -0.150 4.438 4.660 -0.120 0.000 0.297 64 W C 1.678 178.235 176.519 0.063 0.000 1.213 64 W CA 1.208 58.591 57.345 0.063 0.000 1.251 64 W CB -0.077 29.413 29.460 0.049 0.000 1.136 64 W HN -0.031 nan 8.180 nan 0.000 0.526 65 L N 0.299 121.729 121.223 0.346 0.000 2.376 65 L HA -0.093 4.166 4.340 -0.134 0.000 0.219 65 L C 2.102 179.071 176.870 0.165 0.000 1.133 65 L CA 1.127 56.123 54.840 0.260 0.000 0.816 65 L CB -0.486 41.782 42.059 0.349 0.000 0.933 65 L HN 0.053 nan 8.230 nan 0.000 0.449 66 E N -0.798 119.496 120.200 0.157 0.000 2.140 66 E HA -0.099 4.170 4.350 -0.134 0.000 0.191 66 E C 1.903 178.517 176.600 0.023 0.000 0.973 66 E CA 1.576 58.041 56.400 0.108 0.000 0.829 66 E CB 0.256 30.047 29.700 0.153 0.000 0.781 66 E HN 0.488 nan 8.360 nan 0.000 0.466 67 T N -2.405 112.127 114.554 -0.037 0.000 2.969 67 T HA 0.263 4.532 4.350 -0.134 0.000 0.250 67 T C 1.714 176.311 174.700 -0.171 0.000 1.021 67 T CA -0.274 61.782 62.100 -0.073 0.000 1.003 67 T CB 0.401 69.241 68.868 -0.046 0.000 1.040 67 T HN -0.120 nan 8.240 nan 0.000 0.492 68 R N 0.777 121.050 120.500 -0.379 0.000 2.086 68 R HA 0.583 4.842 4.340 -0.134 0.000 0.194 68 R C 1.669 177.501 176.300 -0.779 0.000 1.312 68 R CA 0.583 56.341 56.100 -0.571 0.000 1.145 68 R CB -0.644 29.220 30.300 -0.727 0.000 1.050 68 R HN 0.426 nan 8.270 nan 0.000 0.479 69 G N 0.846 108.723 108.800 -1.538 0.000 2.574 69 G HA2 -0.353 3.526 3.960 -0.134 0.000 0.282 69 G HA3 -0.353 3.526 3.960 -0.134 0.000 0.282 69 G C -0.153 174.119 174.900 -1.048 0.000 1.257 69 G CA 0.126 44.249 45.100 -1.627 0.000 0.956 69 G HN 0.547 nan 8.290 nan 0.000 0.560 70 S N 0.919 116.151 115.700 -0.781 0.000 2.617 70 S HA 0.595 4.985 4.470 -0.134 0.000 0.269 70 S C -0.909 173.432 174.600 -0.430 0.000 1.292 70 S CA -0.266 57.566 58.200 -0.614 0.000 1.010 70 S CB 2.004 64.937 63.200 -0.444 0.000 0.944 70 S HN 0.567 nan 8.310 nan 0.000 0.536 71 P HA -0.102 nan 4.420 nan 0.000 0.216 71 P C 0.599 177.786 177.300 -0.187 0.000 1.153 71 P CA 1.471 64.433 63.100 -0.231 0.000 0.858 71 P CB -0.027 31.580 31.700 -0.155 0.000 0.789 72 K N -0.198 120.105 120.400 -0.163 0.000 2.458 72 K HA 0.100 4.340 4.320 -0.134 0.000 0.194 72 K C 0.854 177.266 176.600 -0.312 0.000 1.024 72 K CA -0.008 56.178 56.287 -0.168 0.000 1.108 72 K CB -0.061 32.408 32.500 -0.052 0.000 0.846 72 K HN 0.228 nan 8.250 nan 0.000 0.518 73 S N 0.158 115.693 115.700 -0.274 0.000 2.616 73 S HA 0.237 4.627 4.470 -0.134 0.000 0.277 73 S C -0.551 173.822 174.600 -0.378 0.000 1.234 73 S CA -0.735 57.339 58.200 -0.211 0.000 1.028 73 S CB 0.671 63.942 63.200 0.118 0.000 0.988 73 S HN 0.233 nan 8.310 nan 0.000 0.522 74 H N 0.583 119.666 119.070 0.023 0.000 2.970 74 H HA 0.451 5.024 4.556 0.027 0.000 0.315 74 H C -0.931 174.398 175.328 0.001 0.000 0.992 74 H CA -0.533 55.516 56.048 0.002 0.000 1.363 74 H CB 0.915 30.674 29.762 -0.005 0.000 1.532 74 H HN 0.518 nan 8.280 nan 0.000 0.514 75 I N 3.026 123.662 120.570 0.111 0.000 2.325 75 I HA 0.036 4.125 4.170 -0.134 0.000 0.291 75 I C 0.329 176.480 176.117 0.056 0.000 1.019 75 I CA -0.120 61.218 61.300 0.064 0.000 1.302 75 I CB 1.204 39.238 38.000 0.057 0.000 1.401 75 I HN 0.700 nan 8.210 nan 0.000 0.485 76 D N 3.996 124.430 120.400 0.056 0.000 2.201 76 D HA 0.024 4.583 4.640 -0.134 0.000 0.209 76 D C 0.467 176.776 176.300 0.016 0.000 0.961 76 D CA 1.268 55.290 54.000 0.036 0.000 0.861 76 D CB 0.297 41.124 40.800 0.044 0.000 0.997 76 D HN 0.253 nan 8.370 nan 0.000 0.486 77 K N -0.440 119.985 120.400 0.042 0.000 2.569 77 K HA 0.562 4.801 4.320 -0.134 0.000 0.259 77 K C -1.970 174.654 176.600 0.040 0.000 0.932 77 K CA -0.438 55.847 56.287 -0.004 0.000 0.833 77 K CB 2.022 34.451 32.500 -0.119 0.000 1.340 77 K HN -0.122 nan 8.250 nan 0.000 0.429 78 A N 3.748 126.522 122.820 -0.077 0.000 2.273 78 A HA 0.561 4.800 4.320 -0.134 0.000 0.315 78 A C -1.028 176.243 177.584 -0.522 0.000 1.256 78 A CA -0.701 51.172 52.037 -0.273 0.000 0.851 78 A CB 0.260 19.048 19.000 -0.354 0.000 1.172 78 A HN 0.620 nan 8.150 nan 0.000 0.508 79 N N 1.633 120.129 118.700 -0.339 0.000 2.419 79 N HA 0.554 5.213 4.740 -0.134 0.000 0.264 79 N C -1.298 173.990 175.510 -0.370 0.000 1.031 79 N CA 0.180 53.072 53.050 -0.264 0.000 0.951 79 N CB 0.571 39.058 38.487 0.000 0.000 1.101 79 N HN 0.443 nan 8.380 nan 0.000 0.488 80 F N 1.052 121.074 119.950 0.120 0.000 2.450 80 F HA 0.482 4.929 4.527 -0.135 0.000 0.332 80 F C 0.668 176.519 175.800 0.086 0.000 1.093 80 F CA -0.893 57.176 58.000 0.116 0.000 1.003 80 F CB 1.332 40.394 39.000 0.104 0.000 1.151 80 F HN 0.328 nan 8.300 nan 0.000 0.474 81 N N 0.672 119.532 118.700 0.267 0.000 2.484 81 N HA 0.348 5.008 4.740 -0.134 0.000 0.269 81 N C -1.155 174.438 175.510 0.138 0.000 1.237 81 N CA -0.591 52.554 53.050 0.160 0.000 0.838 81 N CB 1.050 39.605 38.487 0.113 0.000 1.593 81 N HN 0.478 nan 8.380 nan 0.000 0.485 82 N N 0.007 118.770 118.700 0.105 0.000 2.754 82 N HA -0.217 4.442 4.740 -0.134 0.000 0.248 82 N C -1.048 174.515 175.510 0.088 0.000 1.093 82 N CA 0.734 53.837 53.050 0.088 0.000 0.699 82 N CB -1.218 37.321 38.487 0.087 0.000 1.016 82 N HN 0.737 nan 8.380 nan 0.000 0.552 83 E N 1.425 121.677 120.200 0.087 0.000 2.417 83 E HA 0.099 4.368 4.350 -0.134 0.000 0.261 83 E C 0.149 176.781 176.600 0.054 0.000 1.000 83 E CA 0.230 56.671 56.400 0.067 0.000 0.919 83 E CB 0.420 30.151 29.700 0.053 0.000 0.955 83 E HN 0.331 nan 8.360 nan 0.000 0.455 84 K N 1.376 121.807 120.400 0.051 0.000 2.546 84 K HA 0.324 4.563 4.320 -0.134 0.000 0.264 84 K C -1.143 175.481 176.600 0.040 0.000 0.937 84 K CA -0.975 55.339 56.287 0.044 0.000 0.833 84 K CB 1.346 33.875 32.500 0.049 0.000 1.378 84 K HN 0.173 nan 8.250 nan 0.000 0.432 85 V N 3.280 123.213 119.914 0.032 0.000 2.655 85 V HA 0.143 4.183 4.120 -0.134 0.000 0.300 85 V C 0.544 176.658 176.094 0.033 0.000 1.044 85 V CA -0.051 62.267 62.300 0.030 0.000 1.095 85 V CB 0.018 31.855 31.823 0.023 0.000 0.952 85 V HN 0.740 nan 8.190 nan 0.000 0.485 86 I N 2.247 122.837 120.570 0.034 0.000 2.740 86 I HA 0.475 4.565 4.170 -0.134 0.000 0.303 86 I C 0.656 176.789 176.117 0.026 0.000 1.044 86 I CA -0.825 60.495 61.300 0.034 0.000 1.064 86 I CB 2.018 40.045 38.000 0.046 0.000 1.249 86 I HN 0.350 nan 8.210 nan 0.000 0.433 87 L N 1.980 123.215 121.223 0.021 0.000 2.109 87 L HA 0.056 4.315 4.340 -0.134 0.000 0.207 87 L C 0.721 177.600 176.870 0.016 0.000 1.086 87 L CA 1.373 56.222 54.840 0.015 0.000 0.760 87 L CB -0.358 41.707 42.059 0.010 0.000 0.910 87 L HN 0.796 nan 8.230 nan 0.000 0.437 88 K N -1.256 119.155 120.400 0.018 0.000 2.597 88 K HA 0.366 4.605 4.320 -0.134 0.000 0.282 88 K C -1.072 175.544 176.600 0.026 0.000 0.975 88 K CA -0.900 55.397 56.287 0.018 0.000 0.867 88 K CB 1.142 33.646 32.500 0.007 0.000 1.465 88 K HN -0.193 nan 8.250 nan 0.000 0.417 89 L N 1.987 123.231 121.223 0.036 0.000 2.525 89 L HA 0.006 4.266 4.340 -0.134 0.000 0.278 89 L C 0.507 177.387 176.870 0.017 0.000 1.218 89 L CA 0.022 54.898 54.840 0.060 0.000 0.878 89 L CB 0.202 42.308 42.059 0.079 0.000 1.127 89 L HN 0.746 nan 8.230 nan 0.000 0.492 90 D N 1.240 121.644 120.400 0.007 0.000 2.348 90 D HA 0.034 4.593 4.640 -0.134 0.000 0.211 90 D C -0.361 175.648 176.300 -0.486 0.000 0.998 90 D CA 0.958 54.828 54.000 -0.216 0.000 0.873 90 D CB 0.322 40.963 40.800 -0.265 0.000 0.925 90 D HN 0.335 nan 8.370 nan 0.000 0.524 91 Y N -0.596 119.722 120.300 0.029 0.000 2.545 91 Y HA 0.167 4.638 4.550 -0.131 0.000 0.348 91 Y C 1.016 176.932 175.900 0.026 0.000 1.002 91 Y CA -0.884 57.231 58.100 0.026 0.000 1.039 91 Y CB 1.957 40.435 38.460 0.030 0.000 1.271 91 Y HN -0.282 nan 8.280 nan 0.000 0.467 92 S N -1.309 114.494 115.700 0.172 0.000 2.578 92 S HA 0.297 4.686 4.470 -0.134 0.000 0.231 92 S C -0.621 174.051 174.600 0.120 0.000 0.994 92 S CA -0.108 58.159 58.200 0.112 0.000 0.956 92 S CB -0.295 62.944 63.200 0.065 0.000 0.870 92 S HN 0.730 nan 8.310 nan 0.000 0.494 93 D N -0.217 120.278 120.400 0.158 0.000 2.779 93 D HA 0.381 4.940 4.640 -0.134 0.000 0.331 93 D C -1.619 174.777 176.300 0.161 0.000 1.331 93 D CA -0.811 53.279 54.000 0.149 0.000 0.866 93 D CB -0.056 40.818 40.800 0.124 0.000 1.409 93 D HN -0.006 nan 8.370 nan 0.000 0.486 94 F N 0.959 120.938 119.950 0.048 0.000 2.382 94 F HA 0.384 4.830 4.527 -0.134 0.000 0.361 94 F C -0.510 175.322 175.800 0.054 0.000 1.109 94 F CA -0.317 57.701 58.000 0.031 0.000 1.031 94 F CB 1.230 40.224 39.000 -0.009 0.000 1.234 94 F HN 0.072 nan 8.300 nan 0.000 0.445 95 Q N 5.829 125.697 119.800 0.114 0.000 2.245 95 Q HA 0.438 4.697 4.340 -0.134 0.000 0.256 95 Q C -0.475 175.670 176.000 0.242 0.000 0.942 95 Q CA -0.693 55.212 55.803 0.170 0.000 0.896 95 Q CB 2.781 31.580 28.738 0.100 0.000 1.272 95 Q HN 0.657 nan 8.270 nan 0.000 0.442 96 I N 2.404 123.109 120.570 0.225 0.000 2.337 96 I HA 0.095 4.185 4.170 -0.134 0.000 0.291 96 I C -0.138 176.076 176.117 0.162 0.000 1.046 96 I CA -0.479 60.954 61.300 0.222 0.000 1.324 96 I CB 0.960 39.072 38.000 0.187 0.000 1.409 96 I HN 0.135 nan 8.210 nan 0.000 0.494 97 V N 7.337 127.358 119.914 0.177 0.000 2.353 97 V HA 0.718 4.758 4.120 -0.134 0.000 0.264 97 V C 0.423 176.573 176.094 0.092 0.000 1.049 97 V CA 0.033 62.394 62.300 0.102 0.000 0.896 97 V CB 0.267 32.131 31.823 0.069 0.000 1.025 97 V HN 0.922 nan 8.190 nan 0.000 0.475 98 A N 0.000 122.858 122.820 0.064 0.000 2.254 98 A HA 0.000 4.239 4.320 -0.134 0.000 0.244 98 A CA 0.000 52.071 52.037 0.057 0.000 0.836 98 A CB 0.000 19.047 19.000 0.078 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486