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 3df3_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRHYEIVFMV HPDQSEQVPG MIERYTAAIT GAEGKIHRLE DWGRRQLAYP DATA SEQUENCE INKLHKAHYV LMNVEAPQEV IDELETTFRF NDAVIRSMVM RTKHAVTEAS 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.286 55.300 -0.023 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 R N -0.559 119.833 120.500 -0.181 0.000 2.923 2 R HA 0.729 5.069 4.340 0.000 0.000 0.252 2 R C -1.143 174.799 176.300 -0.597 0.000 1.130 2 R CA -1.181 54.638 56.100 -0.468 0.000 1.043 2 R CB 1.397 31.422 30.300 -0.459 0.000 1.205 2 R HN 0.638 nan 8.270 nan 0.000 0.495 3 H N -0.402 118.433 119.070 -0.392 0.000 2.505 3 H HA 0.312 4.868 4.556 -0.000 0.000 0.351 3 H C -1.043 173.930 175.328 -0.591 0.000 1.151 3 H CA -0.147 55.734 56.048 -0.279 0.000 1.339 3 H CB 0.763 30.495 29.762 -0.049 0.000 1.483 3 H HN 0.374 nan 8.280 nan 0.000 0.558 4 Y N 0.071 120.489 120.300 0.196 0.000 2.294 4 Y HA 0.068 4.618 4.550 0.000 0.000 0.329 4 Y C -0.386 175.585 175.900 0.119 0.000 1.135 4 Y CA -0.907 57.267 58.100 0.124 0.000 1.213 4 Y CB 1.118 39.628 38.460 0.082 0.000 1.141 4 Y HN 0.667 nan 8.280 nan 0.000 0.446 5 E N 4.271 124.613 120.200 0.238 0.000 1.985 5 E HA 0.282 4.632 4.350 0.000 0.000 0.268 5 E C -0.771 175.932 176.600 0.172 0.000 1.219 5 E CA -0.374 56.137 56.400 0.184 0.000 0.942 5 E CB 0.235 30.019 29.700 0.141 0.000 1.045 5 E HN 0.577 nan 8.360 nan 0.000 0.413 6 I N 3.983 124.662 120.570 0.182 0.000 2.354 6 I HA 0.339 4.509 4.170 0.000 0.000 0.292 6 I C -1.493 174.743 176.117 0.198 0.000 0.989 6 I CA -0.734 60.655 61.300 0.149 0.000 1.188 6 I CB 1.807 39.883 38.000 0.127 0.000 1.342 6 I HN 0.240 nan 8.210 nan 0.000 0.457 7 V N 9.200 129.200 119.914 0.143 0.000 2.357 7 V HA 0.579 4.699 4.120 0.000 0.000 0.281 7 V C -1.280 174.884 176.094 0.117 0.000 1.015 7 V CA -0.467 61.922 62.300 0.149 0.000 0.827 7 V CB 0.792 32.657 31.823 0.070 0.000 1.018 7 V HN 0.665 nan 8.190 nan 0.000 0.432 8 F N 6.249 126.146 119.950 -0.089 0.000 2.426 8 F HA 0.795 5.322 4.527 -0.000 0.000 0.348 8 F C -0.214 175.509 175.800 -0.128 0.000 1.124 8 F CA -1.167 56.712 58.000 -0.202 0.000 1.008 8 F CB 1.504 40.258 39.000 -0.410 0.000 1.139 8 F HN 0.500 nan 8.300 nan 0.000 0.452 9 M N 4.131 123.548 119.600 -0.305 0.000 2.233 9 M HA 0.773 5.253 4.480 0.000 0.000 0.355 9 M C -1.456 174.682 176.300 -0.271 0.000 1.191 9 M CA -0.791 54.163 55.300 -0.577 0.000 1.101 9 M CB 1.611 33.546 32.600 -1.107 0.000 1.592 9 M HN 0.464 nan 8.290 nan 0.000 0.461 10 V N 1.233 121.019 119.914 -0.214 0.000 2.881 10 V HA 0.303 4.423 4.120 0.000 0.000 0.316 10 V C 0.379 176.477 176.094 0.007 0.000 1.070 10 V CA -0.846 61.445 62.300 -0.016 0.000 0.976 10 V CB 1.490 33.333 31.823 0.034 0.000 1.038 10 V HN 0.883 nan 8.190 nan 0.000 0.446 11 H N 5.573 124.638 119.070 -0.010 0.000 3.038 11 H HA 0.002 4.558 4.556 0.000 0.000 0.338 11 H C -1.610 173.722 175.328 0.008 0.000 1.041 11 H CA -0.529 55.513 56.048 -0.009 0.000 1.394 11 H CB 1.627 31.395 29.762 0.011 0.000 1.357 11 H HN 0.390 nan 8.280 nan 0.000 0.600 12 P HA -0.174 nan 4.420 nan 0.000 0.212 12 P C 0.322 177.610 177.300 -0.019 0.000 1.178 12 P CA 1.274 64.223 63.100 -0.251 0.000 0.915 12 P CB 0.163 31.642 31.700 -0.367 0.000 0.788 13 D N 0.185 120.625 120.400 0.067 0.000 2.644 13 D HA -0.012 4.628 4.640 0.000 0.000 0.252 13 D C 1.084 177.551 176.300 0.278 0.000 1.254 13 D CA 0.545 54.684 54.000 0.233 0.000 0.884 13 D CB -0.311 40.661 40.800 0.288 0.000 1.034 13 D HN 0.297 nan 8.370 nan 0.000 0.473 14 Q N -1.043 118.924 119.800 0.278 0.000 2.064 14 Q HA 0.146 4.486 4.340 0.000 0.000 0.213 14 Q C 1.389 177.467 176.000 0.131 0.000 0.779 14 Q CA -0.035 55.876 55.803 0.180 0.000 1.032 14 Q CB 0.745 29.601 28.738 0.196 0.000 1.203 14 Q HN 0.031 nan 8.270 nan 0.000 0.457 15 S N 2.171 117.965 115.700 0.157 0.000 2.392 15 S HA -0.208 4.262 4.470 0.000 0.000 0.232 15 S C 1.729 176.385 174.600 0.093 0.000 1.041 15 S CA 1.842 60.156 58.200 0.190 0.000 1.026 15 S CB -0.023 63.319 63.200 0.236 0.000 0.845 15 S HN 0.529 nan 8.310 nan 0.000 0.465 16 E N 1.928 122.172 120.200 0.073 0.000 2.219 16 E HA -0.248 4.102 4.350 0.000 0.000 0.198 16 E C 1.621 178.234 176.600 0.022 0.000 0.998 16 E CA 1.388 57.814 56.400 0.043 0.000 0.818 16 E CB -0.571 29.151 29.700 0.036 0.000 0.741 16 E HN 0.633 nan 8.360 nan 0.000 0.477 17 Q N 0.295 120.110 119.800 0.024 0.000 2.269 17 Q HA 0.019 4.359 4.340 0.000 0.000 0.201 17 Q C 2.439 178.430 176.000 -0.015 0.000 0.946 17 Q CA 0.891 56.701 55.803 0.011 0.000 0.877 17 Q CB 0.155 28.915 28.738 0.037 0.000 0.963 17 Q HN 0.159 nan 8.270 nan 0.000 0.472 18 V N 2.462 122.349 119.914 -0.046 0.000 2.252 18 V HA -0.296 3.824 4.120 0.000 0.000 0.255 18 V C -0.642 175.402 176.094 -0.082 0.000 1.071 18 V CA 2.572 64.795 62.300 -0.129 0.000 1.050 18 V CB -1.800 29.792 31.823 -0.384 0.000 0.654 18 V HN 0.400 nan 8.190 nan 0.000 0.448 19 P HA -0.120 nan 4.420 nan 0.000 0.216 19 P C 1.806 179.062 177.300 -0.073 0.000 1.153 19 P CA 2.221 65.294 63.100 -0.044 0.000 0.848 19 P CB -0.346 31.343 31.700 -0.017 0.000 0.787 20 G N 0.378 109.134 108.800 -0.073 0.000 2.446 20 G HA2 -0.251 3.709 3.960 0.000 0.000 0.217 20 G HA3 -0.251 3.709 3.960 0.000 0.000 0.217 20 G C 1.696 176.474 174.900 -0.203 0.000 1.168 20 G CA 1.490 46.531 45.100 -0.097 0.000 0.771 20 G HN 0.195 nan 8.290 nan 0.000 0.551 21 M N 0.105 119.557 119.600 -0.247 0.000 2.065 21 M HA -0.012 4.468 4.480 0.000 0.000 0.259 21 M C 2.600 178.218 176.300 -1.137 0.000 1.071 21 M CA 1.457 56.387 55.300 -0.617 0.000 1.109 21 M CB -0.597 31.877 32.600 -0.209 0.000 1.313 21 M HN 0.173 nan 8.290 nan 0.000 0.408 22 I N 0.027 120.311 120.570 -0.476 0.000 2.091 22 I HA -0.347 3.823 4.170 0.000 0.000 0.239 22 I C 2.619 178.625 176.117 -0.184 0.000 1.061 22 I CA 1.886 63.067 61.300 -0.199 0.000 1.317 22 I CB -0.722 37.297 38.000 0.031 0.000 1.031 22 I HN 0.437 nan 8.210 nan 0.000 0.401 23 E N 1.098 121.210 120.200 -0.146 0.000 2.097 23 E HA -0.291 4.059 4.350 0.000 0.000 0.196 23 E C 2.343 178.892 176.600 -0.085 0.000 1.000 23 E CA 1.489 57.842 56.400 -0.080 0.000 0.804 23 E CB 0.034 29.697 29.700 -0.062 0.000 0.740 23 E HN 0.319 nan 8.360 nan 0.000 0.454 24 R N -0.708 119.687 120.500 -0.175 0.000 2.066 24 R HA -0.114 4.226 4.340 0.000 0.000 0.232 24 R C 2.324 178.651 176.300 0.044 0.000 1.131 24 R CA 1.987 58.032 56.100 -0.092 0.000 0.955 24 R CB -0.406 29.819 30.300 -0.125 0.000 0.851 24 R HN 0.387 nan 8.270 nan 0.000 0.432 25 Y N 0.087 120.369 120.300 -0.031 0.000 2.049 25 Y HA -0.307 4.243 4.550 0.000 0.000 0.277 25 Y C 2.826 178.719 175.900 -0.012 0.000 1.143 25 Y CA 1.091 59.161 58.100 -0.049 0.000 1.115 25 Y CB -0.987 37.444 38.460 -0.048 0.000 0.975 25 Y HN 0.276 nan 8.280 nan 0.000 0.487 26 T N -0.924 113.738 114.554 0.180 0.000 2.721 26 T HA -0.331 4.019 4.350 0.000 0.000 0.268 26 T C 1.916 176.657 174.700 0.069 0.000 1.038 26 T CA 1.238 63.404 62.100 0.109 0.000 1.145 26 T CB -0.902 68.016 68.868 0.083 0.000 0.858 26 T HN 0.430 nan 8.240 nan 0.000 0.459 27 A N 2.425 125.277 122.820 0.054 0.000 1.841 27 A HA 0.237 4.557 4.320 0.000 0.000 0.216 27 A C 2.951 180.555 177.584 0.033 0.000 1.199 27 A CA 2.476 54.533 52.037 0.034 0.000 0.621 27 A CB -1.628 17.384 19.000 0.020 0.000 0.835 27 A HN 0.839 nan 8.150 nan 0.000 0.445 28 A N -0.067 122.777 122.820 0.039 0.000 1.892 28 A HA -0.161 4.159 4.320 0.000 0.000 0.218 28 A C 2.136 179.733 177.584 0.022 0.000 1.188 28 A CA 1.788 53.838 52.037 0.023 0.000 0.631 28 A CB -0.837 18.172 19.000 0.014 0.000 0.822 28 A HN 0.550 nan 8.150 nan 0.000 0.447 29 I N -0.356 120.235 120.570 0.035 0.000 2.069 29 I HA -0.298 3.872 4.170 0.000 0.000 0.237 29 I C 2.631 178.765 176.117 0.029 0.000 1.053 29 I CA 2.054 63.374 61.300 0.034 0.000 1.311 29 I CB -1.107 36.924 38.000 0.052 0.000 1.030 29 I HN 0.286 nan 8.210 nan 0.000 0.398 30 T N 0.576 115.149 114.554 0.031 0.000 2.759 30 T HA -0.143 4.207 4.350 0.000 0.000 0.269 30 T C 1.965 176.677 174.700 0.021 0.000 1.042 30 T CA 1.394 63.510 62.100 0.025 0.000 1.140 30 T CB -0.948 67.936 68.868 0.027 0.000 0.864 30 T HN 0.633 nan 8.240 nan 0.000 0.455 31 G N 1.388 110.200 108.800 0.020 0.000 2.440 31 G HA2 -0.064 3.896 3.960 0.000 0.000 0.218 31 G HA3 -0.064 3.896 3.960 0.000 0.000 0.218 31 G C 1.406 176.314 174.900 0.014 0.000 1.154 31 G CA 0.662 45.770 45.100 0.015 0.000 0.767 31 G HN 0.647 nan 8.290 nan 0.000 0.552 32 A N -0.218 122.611 122.820 0.014 0.000 2.412 32 A HA 0.421 4.741 4.320 0.000 0.000 0.253 32 A C 0.939 178.534 177.584 0.018 0.000 1.334 32 A CA 0.711 52.756 52.037 0.014 0.000 0.929 32 A CB -0.255 18.752 19.000 0.012 0.000 0.983 32 A HN 0.288 nan 8.150 nan 0.000 0.508 33 E N -1.769 118.443 120.200 0.020 0.000 2.868 33 E HA -0.169 4.181 4.350 0.000 0.000 0.278 33 E C 0.627 177.243 176.600 0.026 0.000 1.009 33 E CA 0.881 57.295 56.400 0.023 0.000 0.856 33 E CB -2.003 27.710 29.700 0.023 0.000 1.428 33 E HN 0.801 nan 8.360 nan 0.000 0.423 34 G N 0.356 109.171 108.800 0.024 0.000 2.539 34 G HA2 0.361 4.321 3.960 0.000 0.000 0.258 34 G HA3 0.361 4.321 3.960 0.000 0.000 0.258 34 G C -0.139 174.762 174.900 0.002 0.000 1.202 34 G CA -0.296 44.816 45.100 0.021 0.000 0.851 34 G HN -0.112 nan 8.290 nan 0.000 0.556 35 K N 0.064 120.438 120.400 -0.042 0.000 2.413 35 K HA 0.458 4.778 4.320 0.000 0.000 0.257 35 K C -0.753 175.649 176.600 -0.329 0.000 0.946 35 K CA -0.464 55.748 56.287 -0.125 0.000 0.823 35 K CB 1.807 34.273 32.500 -0.057 0.000 1.109 35 K HN 0.269 nan 8.250 nan 0.000 0.427 36 I N 3.242 123.697 120.570 -0.191 0.000 2.304 36 I HA 0.223 4.393 4.170 0.000 0.000 0.291 36 I C 0.614 176.671 176.117 -0.100 0.000 1.018 36 I CA -0.058 61.157 61.300 -0.142 0.000 1.260 36 I CB 0.909 38.910 38.000 0.002 0.000 1.390 36 I HN 0.695 nan 8.210 nan 0.000 0.475 37 H N 4.875 123.988 119.070 0.073 0.000 2.586 37 H HA 0.429 4.985 4.556 0.000 0.000 0.273 37 H C 0.594 175.943 175.328 0.036 0.000 0.997 37 H CA -0.284 55.787 56.048 0.038 0.000 1.177 37 H CB 0.591 30.353 29.762 0.001 0.000 1.471 37 H HN 0.512 nan 8.280 nan 0.000 0.538 38 R N 0.699 121.281 120.500 0.138 0.000 2.765 38 R HA 0.294 4.634 4.340 0.000 0.000 0.277 38 R C -2.502 173.866 176.300 0.113 0.000 1.028 38 R CA -0.791 55.376 56.100 0.111 0.000 0.860 38 R CB 1.345 31.711 30.300 0.111 0.000 1.270 38 R HN 0.047 nan 8.270 nan 0.000 0.484 39 L N 3.234 124.520 121.223 0.106 0.000 2.847 39 L HA 0.282 4.622 4.340 0.000 0.000 0.243 39 L C -0.857 176.074 176.870 0.102 0.000 0.978 39 L CA -0.209 54.706 54.840 0.123 0.000 1.030 39 L CB 1.286 43.413 42.059 0.113 0.000 1.351 39 L HN 0.848 nan 8.230 nan 0.000 0.512 40 E N 1.709 121.983 120.200 0.124 0.000 3.601 40 E HA 0.435 4.785 4.350 0.000 0.000 0.273 40 E C -0.616 176.053 176.600 0.115 0.000 1.368 40 E CA -0.346 56.103 56.400 0.082 0.000 1.286 40 E CB 1.297 31.052 29.700 0.091 0.000 1.383 40 E HN 0.502 nan 8.360 nan 0.000 0.746 41 D N -1.269 119.195 120.400 0.106 0.000 2.732 41 D HA 0.078 4.718 4.640 0.000 0.000 0.203 41 D C -0.883 175.531 176.300 0.189 0.000 1.342 41 D CA -0.208 53.903 54.000 0.186 0.000 1.190 41 D CB -0.808 40.072 40.800 0.132 0.000 1.406 41 D HN 0.313 nan 8.370 nan 0.000 0.597 42 W N 3.393 124.750 121.300 0.094 0.000 2.747 42 W HA 0.304 4.963 4.660 -0.000 0.000 0.244 42 W C 1.842 178.397 176.519 0.060 0.000 1.270 42 W CA 0.947 58.326 57.345 0.057 0.000 1.333 42 W CB -0.544 28.921 29.460 0.009 0.000 1.139 42 W HN 0.650 nan 8.180 nan 0.000 0.662 43 G N 0.749 109.722 108.800 0.288 0.000 2.668 43 G HA2 -0.381 3.579 3.960 0.000 0.000 0.266 43 G HA3 -0.381 3.579 3.960 0.000 0.000 0.266 43 G C 0.106 174.867 174.900 -0.232 0.000 1.328 43 G CA -0.234 44.824 45.100 -0.069 0.000 0.911 43 G HN 0.265 nan 8.290 nan 0.000 0.567 44 R N 0.743 120.962 120.500 -0.469 0.000 2.488 44 R HA 0.221 4.561 4.340 0.000 0.000 0.306 44 R C 0.966 177.235 176.300 -0.051 0.000 1.271 44 R CA 0.202 56.146 56.100 -0.260 0.000 1.022 44 R CB -0.170 29.984 30.300 -0.243 0.000 1.054 44 R HN 0.570 nan 8.270 nan 0.000 0.500 45 R N 2.370 122.917 120.500 0.078 0.000 2.668 45 R HA 0.095 4.435 4.340 0.000 0.000 0.279 45 R C -0.707 175.649 176.300 0.094 0.000 0.976 45 R CA -0.757 55.413 56.100 0.117 0.000 0.978 45 R CB 1.193 31.608 30.300 0.190 0.000 1.133 45 R HN 0.390 nan 8.270 nan 0.000 0.484 46 Q N 2.601 122.435 119.800 0.056 0.000 2.364 46 Q HA 0.160 4.500 4.340 0.000 0.000 0.267 46 Q C -1.277 174.746 176.000 0.039 0.000 0.999 46 Q CA 0.395 56.223 55.803 0.042 0.000 0.886 46 Q CB 0.757 29.516 28.738 0.035 0.000 1.243 46 Q HN 0.519 nan 8.270 nan 0.000 0.415 47 L N 3.741 124.979 121.223 0.026 0.000 2.309 47 L HA 0.548 4.888 4.340 0.000 0.000 0.282 47 L C 0.872 177.708 176.870 -0.058 0.000 1.036 47 L CA -0.487 54.332 54.840 -0.034 0.000 0.806 47 L CB 1.386 43.392 42.059 -0.089 0.000 1.220 47 L HN 0.941 nan 8.230 nan 0.000 0.429 48 A N 3.670 126.435 122.820 -0.093 0.000 1.827 48 A HA -0.131 4.189 4.320 0.000 0.000 0.215 48 A C 0.517 178.114 177.584 0.021 0.000 1.212 48 A CA 1.385 53.417 52.037 -0.010 0.000 0.624 48 A CB -0.661 18.381 19.000 0.070 0.000 0.853 48 A HN 0.686 nan 8.150 nan 0.000 0.450 49 Y N -1.478 118.834 120.300 0.019 0.000 2.335 49 Y HA 0.608 5.158 4.550 -0.000 0.000 0.323 49 Y C -2.515 173.407 175.900 0.036 0.000 1.224 49 Y CA -3.555 54.553 58.100 0.014 0.000 1.241 49 Y CB 0.045 38.510 38.460 0.008 0.000 1.235 49 Y HN 0.101 nan 8.280 nan 0.000 0.492 50 P HA 0.047 nan 4.420 nan 0.000 0.244 50 P C -0.198 177.175 177.300 0.123 0.000 1.723 50 P CA 0.095 63.251 63.100 0.093 0.000 1.110 50 P CB -0.367 31.395 31.700 0.103 0.000 1.972 51 I N 2.191 122.742 120.570 -0.031 0.000 2.996 51 I HA -0.126 4.044 4.170 0.000 0.000 0.285 51 I C 0.611 176.773 176.117 0.075 0.000 1.173 51 I CA 0.661 62.007 61.300 0.076 0.000 1.396 51 I CB -1.194 36.728 38.000 -0.130 0.000 1.470 51 I HN 0.255 nan 8.210 nan 0.000 0.586 52 N N 5.960 124.729 118.700 0.115 0.000 2.696 52 N HA -0.277 4.463 4.740 0.000 0.000 0.256 52 N C -0.278 175.275 175.510 0.071 0.000 1.031 52 N CA 1.329 54.429 53.050 0.084 0.000 0.730 52 N CB -0.509 38.022 38.487 0.074 0.000 0.894 52 N HN 0.762 nan 8.380 nan 0.000 0.544 53 K N -1.387 119.064 120.400 0.085 0.000 1.158 53 K HA -0.197 4.123 4.320 0.000 0.000 0.761 53 K C 0.152 176.785 176.600 0.056 0.000 1.935 53 K CA 0.685 57.028 56.287 0.094 0.000 1.254 53 K CB -1.239 31.306 32.500 0.075 0.000 2.305 53 K HN 0.696 nan 8.250 nan 0.000 0.429 54 L N 1.331 122.558 121.223 0.006 0.000 3.709 54 L HA -0.179 4.161 4.340 0.000 0.000 0.626 54 L C 1.349 178.120 176.870 -0.165 0.000 1.119 54 L CA 1.361 56.097 54.840 -0.174 0.000 0.996 54 L CB -2.140 39.811 42.059 -0.180 0.000 1.327 54 L HN 0.823 nan 8.230 nan 0.000 0.808 55 H N 0.305 119.338 119.070 -0.062 0.000 3.269 55 H HA 0.336 4.892 4.556 0.000 0.000 0.285 55 H C 0.147 175.432 175.328 -0.073 0.000 1.108 55 H CA 0.006 56.011 56.048 -0.071 0.000 1.219 55 H CB -0.163 29.572 29.762 -0.044 0.000 1.295 55 H HN 0.466 nan 8.280 nan 0.000 0.673 56 K N 0.462 120.772 120.400 -0.151 0.000 2.565 56 K HA 0.738 5.058 4.320 0.000 0.000 0.251 56 K C -0.979 175.528 176.600 -0.157 0.000 0.956 56 K CA -0.404 55.808 56.287 -0.126 0.000 0.809 56 K CB 2.630 35.033 32.500 -0.161 0.000 1.267 56 K HN 0.271 nan 8.250 nan 0.000 0.438 57 A N 1.368 124.121 122.820 -0.111 0.000 2.504 57 A HA 0.695 5.015 4.320 0.000 0.000 0.285 57 A C -1.571 175.950 177.584 -0.105 0.000 1.261 57 A CA -0.695 51.230 52.037 -0.187 0.000 0.741 57 A CB 1.266 20.048 19.000 -0.363 0.000 1.327 57 A HN 0.844 nan 8.150 nan 0.000 0.441 58 H N -0.199 118.709 119.070 -0.271 0.000 2.860 58 H HA 0.565 5.121 4.556 -0.000 0.000 0.312 58 H C -1.488 173.678 175.328 -0.270 0.000 0.995 58 H CA -0.383 55.577 56.048 -0.147 0.000 1.311 58 H CB 0.482 30.189 29.762 -0.091 0.000 1.478 58 H HN 0.581 nan 8.280 nan 0.000 0.508 59 Y N 2.994 123.379 120.300 0.141 0.000 2.334 59 Y HA 0.427 4.977 4.550 0.000 0.000 0.325 59 Y C 0.159 176.044 175.900 -0.026 0.000 1.308 59 Y CA -0.395 57.680 58.100 -0.042 0.000 1.389 59 Y CB 1.319 39.709 38.460 -0.116 0.000 1.328 59 Y HN 0.313 nan 8.280 nan 0.000 0.532 60 V N 0.084 120.007 119.914 0.015 0.000 3.167 60 V HA 0.416 4.536 4.120 0.000 0.000 0.293 60 V C -1.447 174.725 176.094 0.131 0.000 1.379 60 V CA -1.147 61.155 62.300 0.004 0.000 1.019 60 V CB 1.789 33.404 31.823 -0.346 0.000 1.115 60 V HN 0.502 nan 8.190 nan 0.000 0.442 61 L N 1.604 122.973 121.223 0.243 0.000 2.286 61 L HA 0.721 5.061 4.340 0.000 0.000 0.265 61 L C 0.180 177.216 176.870 0.278 0.000 1.012 61 L CA -0.371 54.630 54.840 0.268 0.000 0.818 61 L CB 2.121 44.346 42.059 0.276 0.000 1.337 61 L HN 0.969 nan 8.230 nan 0.000 0.438 62 M N 0.360 120.112 119.600 0.253 0.000 2.144 62 M HA 0.251 4.731 4.480 0.000 0.000 0.178 62 M C -0.405 176.004 176.300 0.183 0.000 1.932 62 M CA 0.265 55.705 55.300 0.233 0.000 1.017 62 M CB 0.086 32.843 32.600 0.263 0.000 1.497 62 M HN 0.588 nan 8.290 nan 0.000 0.614 63 N N 0.115 118.928 118.700 0.189 0.000 2.738 63 N HA -0.108 4.632 4.740 0.000 0.000 0.249 63 N C -0.689 174.911 175.510 0.151 0.000 1.047 63 N CA 0.595 53.750 53.050 0.175 0.000 0.707 63 N CB -2.103 36.473 38.487 0.149 0.000 0.937 63 N HN 0.226 nan 8.380 nan 0.000 0.545 64 V N -0.669 119.334 119.914 0.150 0.000 3.698 64 V HA 0.261 4.381 4.120 0.000 0.000 0.280 64 V C 1.192 177.342 176.094 0.093 0.000 0.995 64 V CA -0.249 62.088 62.300 0.061 0.000 1.000 64 V CB 1.175 33.052 31.823 0.089 0.000 1.248 64 V HN 0.370 nan 8.190 nan 0.000 0.429 65 E N -0.122 120.087 120.200 0.015 0.000 3.909 65 E HA 0.527 4.877 4.350 0.000 0.000 0.236 65 E C -0.644 175.989 176.600 0.056 0.000 1.222 65 E CA -0.212 56.225 56.400 0.062 0.000 1.205 65 E CB 0.732 30.499 29.700 0.113 0.000 1.249 65 E HN 0.853 nan 8.360 nan 0.000 0.411 66 A N 2.156 125.057 122.820 0.135 0.000 2.311 66 A HA 0.723 5.043 4.320 0.000 0.000 0.334 66 A C -2.539 175.145 177.584 0.167 0.000 1.139 66 A CA -1.583 50.524 52.037 0.116 0.000 0.830 66 A CB 0.751 19.806 19.000 0.093 0.000 1.234 66 A HN 0.236 nan 8.150 nan 0.000 0.483 67 P HA 0.013 nan 4.420 nan 0.000 0.271 67 P C 0.438 177.798 177.300 0.099 0.000 1.216 67 P CA -0.015 63.145 63.100 0.099 0.000 0.771 67 P CB 0.876 32.605 31.700 0.048 0.000 0.864 68 Q N 3.423 123.299 119.800 0.126 0.000 2.242 68 Q HA -0.269 4.071 4.340 0.000 0.000 0.211 68 Q C 1.536 177.515 176.000 -0.036 0.000 0.992 68 Q CA 1.968 57.787 55.803 0.027 0.000 0.889 68 Q CB -1.053 27.722 28.738 0.062 0.000 0.913 68 Q HN 0.648 nan 8.270 nan 0.000 0.422 69 E N 1.296 121.492 120.200 -0.007 0.000 2.033 69 E HA -0.203 4.147 4.350 0.000 0.000 0.199 69 E C 2.147 178.722 176.600 -0.041 0.000 1.011 69 E CA 2.628 59.015 56.400 -0.021 0.000 0.815 69 E CB -0.060 29.636 29.700 -0.007 0.000 0.755 69 E HN 0.364 nan 8.360 nan 0.000 0.451 70 V N 0.742 120.635 119.914 -0.034 0.000 2.270 70 V HA -0.225 3.895 4.120 0.000 0.000 0.245 70 V C 2.806 178.846 176.094 -0.089 0.000 1.043 70 V CA 1.799 64.069 62.300 -0.049 0.000 1.014 70 V CB -1.451 30.357 31.823 -0.026 0.000 0.645 70 V HN 0.467 nan 8.190 nan 0.000 0.447 71 I N 0.881 121.387 120.570 -0.107 0.000 2.236 71 I HA -0.280 3.890 4.170 0.000 0.000 0.249 71 I C 2.286 178.303 176.117 -0.167 0.000 1.102 71 I CA 2.678 63.878 61.300 -0.167 0.000 1.365 71 I CB -1.058 36.748 38.000 -0.323 0.000 1.051 71 I HN 0.458 nan 8.210 nan 0.000 0.420 72 D N 1.611 121.924 120.400 -0.145 0.000 2.097 72 D HA -0.247 4.393 4.640 0.000 0.000 0.195 72 D C 2.058 178.292 176.300 -0.110 0.000 0.989 72 D CA 1.880 55.811 54.000 -0.116 0.000 0.827 72 D CB -0.188 40.560 40.800 -0.087 0.000 0.966 72 D HN 0.575 nan 8.370 nan 0.000 0.456 73 E N -0.637 119.499 120.200 -0.107 0.000 2.267 73 E HA -0.155 4.195 4.350 0.000 0.000 0.197 73 E C 1.895 178.390 176.600 -0.175 0.000 0.998 73 E CA 0.431 56.766 56.400 -0.108 0.000 0.830 73 E CB -0.031 29.616 29.700 -0.089 0.000 0.751 73 E HN 0.344 nan 8.360 nan 0.000 0.491 74 L N 0.977 122.062 121.223 -0.230 0.000 2.200 74 L HA -0.005 4.335 4.340 0.000 0.000 0.200 74 L C 1.896 178.524 176.870 -0.404 0.000 1.072 74 L CA 1.368 55.951 54.840 -0.429 0.000 0.787 74 L CB 0.003 41.798 42.059 -0.441 0.000 0.957 74 L HN -0.106 nan 8.230 nan 0.000 0.459 75 E N -0.678 119.447 120.200 -0.126 0.000 2.253 75 E HA -0.289 4.061 4.350 0.000 0.000 0.202 75 E C 1.840 178.450 176.600 0.017 0.000 1.014 75 E CA 1.897 58.330 56.400 0.056 0.000 0.823 75 E CB -0.193 29.494 29.700 -0.021 0.000 0.736 75 E HN 0.758 nan 8.360 nan 0.000 0.478 76 T N -2.019 112.476 114.554 -0.099 0.000 2.939 76 T HA -0.111 4.239 4.350 0.000 0.000 0.254 76 T C 2.204 176.833 174.700 -0.118 0.000 1.041 76 T CA 1.347 63.384 62.100 -0.105 0.000 1.142 76 T CB -0.688 68.134 68.868 -0.078 0.000 0.874 76 T HN 0.225 nan 8.240 nan 0.000 0.452 77 T N 0.489 114.913 114.554 -0.217 0.000 2.721 77 T HA -0.167 4.183 4.350 0.000 0.000 0.268 77 T C 1.662 176.240 174.700 -0.203 0.000 1.038 77 T CA 1.348 63.306 62.100 -0.236 0.000 1.145 77 T CB -1.330 67.272 68.868 -0.444 0.000 0.858 77 T HN 0.446 nan 8.240 nan 0.000 0.459 78 F N 1.728 121.603 119.950 -0.125 0.000 2.134 78 F HA 0.005 4.532 4.527 0.000 0.000 0.299 78 F C 3.009 178.780 175.800 -0.049 0.000 1.097 78 F CA 0.734 58.675 58.000 -0.098 0.000 1.264 78 F CB -0.241 38.675 39.000 -0.140 0.000 1.001 78 F HN -0.024 nan 8.300 nan 0.000 0.479 79 R N -0.285 120.258 120.500 0.071 0.000 2.148 79 R HA -0.074 4.266 4.340 0.000 0.000 0.227 79 R C 0.371 176.623 176.300 -0.079 0.000 1.103 79 R CA 0.771 56.825 56.100 -0.077 0.000 0.983 79 R CB -0.864 29.283 30.300 -0.255 0.000 0.874 79 R HN 0.180 nan 8.270 nan 0.000 0.451 80 F N 1.214 121.171 119.950 0.012 0.000 2.732 80 F HA 0.303 4.830 4.527 0.000 0.000 0.312 80 F C 0.184 175.985 175.800 0.002 0.000 1.240 80 F CA -1.348 56.652 58.000 -0.001 0.000 1.211 80 F CB -0.223 38.763 39.000 -0.022 0.000 1.331 80 F HN -0.137 nan 8.300 nan 0.000 0.537 81 N N 0.925 119.752 118.700 0.212 0.000 3.111 81 N HA 0.017 4.757 4.740 0.000 0.000 0.200 81 N C 0.259 175.849 175.510 0.133 0.000 1.464 81 N CA -0.041 53.097 53.050 0.147 0.000 0.758 81 N CB 0.287 38.857 38.487 0.138 0.000 1.548 81 N HN 0.167 nan 8.380 nan 0.000 0.595 82 D N 1.021 121.486 120.400 0.107 0.000 2.200 82 D HA -0.262 4.378 4.640 0.000 0.000 0.192 82 D C 1.897 178.240 176.300 0.071 0.000 1.008 82 D CA 2.023 56.069 54.000 0.077 0.000 0.872 82 D CB 0.051 40.875 40.800 0.039 0.000 0.923 82 D HN 0.575 nan 8.370 nan 0.000 0.447 83 A N 0.411 123.273 122.820 0.070 0.000 1.915 83 A HA -0.143 4.177 4.320 0.000 0.000 0.220 83 A C 1.446 179.120 177.584 0.150 0.000 1.198 83 A CA 1.358 53.445 52.037 0.084 0.000 0.647 83 A CB -0.725 18.332 19.000 0.095 0.000 0.825 83 A HN 0.248 nan 8.150 nan 0.000 0.456 84 V N -0.207 119.817 119.914 0.184 0.000 2.743 84 V HA 0.492 4.612 4.120 0.000 0.000 0.301 84 V C 0.374 176.554 176.094 0.142 0.000 1.057 84 V CA -0.538 61.889 62.300 0.212 0.000 1.006 84 V CB 1.147 33.184 31.823 0.356 0.000 1.024 84 V HN 0.415 nan 8.190 nan 0.000 0.473 85 I N 3.764 124.386 120.570 0.087 0.000 4.787 85 I HA 0.499 4.669 4.170 0.000 0.000 0.181 85 I C 0.549 176.675 176.117 0.015 0.000 1.094 85 I CA -1.222 60.104 61.300 0.043 0.000 1.670 85 I CB 0.037 38.038 38.000 0.001 0.000 1.325 85 I HN 0.375 nan 8.210 nan 0.000 0.439 86 R N 1.825 122.319 120.500 -0.011 0.000 2.523 86 R HA 0.063 4.403 4.340 0.000 0.000 0.281 86 R C -0.409 175.859 176.300 -0.053 0.000 0.969 86 R CA 0.417 56.508 56.100 -0.015 0.000 1.093 86 R CB 0.206 30.512 30.300 0.011 0.000 0.917 86 R HN 0.511 nan 8.270 nan 0.000 0.408 87 S N 3.576 119.226 115.700 -0.084 0.000 2.557 87 S HA 0.528 4.998 4.470 0.000 0.000 0.291 87 S C -0.717 173.797 174.600 -0.144 0.000 1.116 87 S CA -0.790 57.294 58.200 -0.193 0.000 0.992 87 S CB 1.226 64.165 63.200 -0.436 0.000 1.028 87 S HN 0.578 nan 8.310 nan 0.000 0.484 88 M N 4.523 124.054 119.600 -0.114 0.000 2.761 88 M HA 0.825 5.306 4.480 0.000 0.000 0.305 88 M C -1.770 174.500 176.300 -0.050 0.000 1.235 88 M CA -0.752 54.514 55.300 -0.057 0.000 0.850 88 M CB 2.062 34.654 32.600 -0.012 0.000 1.744 88 M HN 0.592 nan 8.290 nan 0.000 0.480 89 V N 4.020 123.932 119.914 -0.004 0.000 2.766 89 V HA 0.354 4.474 4.120 0.000 0.000 0.286 89 V C -1.495 174.653 176.094 0.090 0.000 1.237 89 V CA -0.459 61.865 62.300 0.039 0.000 0.934 89 V CB 1.889 33.708 31.823 -0.007 0.000 1.068 89 V HN 0.993 nan 8.190 nan 0.000 0.451 90 M N 5.275 124.957 119.600 0.138 0.000 2.513 90 M HA 0.627 5.107 4.480 0.000 0.000 0.291 90 M C 0.680 177.141 176.300 0.268 0.000 1.190 90 M CA -0.776 54.616 55.300 0.154 0.000 0.960 90 M CB 1.495 34.160 32.600 0.108 0.000 1.517 90 M HN 0.849 nan 8.290 nan 0.000 0.499 91 R N -0.555 120.063 120.500 0.198 0.000 2.696 91 R HA 0.395 4.735 4.340 0.000 0.000 0.218 91 R C 0.841 177.128 176.300 -0.023 0.000 1.202 91 R CA -0.469 55.708 56.100 0.129 0.000 1.043 91 R CB -0.694 29.653 30.300 0.078 0.000 1.292 91 R HN 0.533 nan 8.270 nan 0.000 0.521 92 T N 0.303 114.779 114.554 -0.130 0.000 2.472 92 T HA -0.107 4.243 4.350 0.000 0.000 0.249 92 T C 0.093 174.857 174.700 0.108 0.000 1.205 92 T CA 1.837 63.943 62.100 0.009 0.000 1.268 92 T CB -0.538 68.304 68.868 -0.043 0.000 0.872 92 T HN 0.666 nan 8.240 nan 0.000 0.393 93 K N 0.054 120.484 120.400 0.050 0.000 3.281 93 K HA -0.183 4.137 4.320 0.000 0.000 0.295 93 K C -0.307 176.358 176.600 0.110 0.000 1.233 93 K CA 0.677 56.983 56.287 0.032 0.000 0.866 93 K CB -2.296 30.230 32.500 0.044 0.000 1.265 93 K HN 0.810 nan 8.250 nan 0.000 0.482 94 H N -1.754 117.378 119.070 0.102 0.000 4.135 94 H HA -0.059 4.497 4.556 -0.000 0.000 0.298 94 H C 0.270 175.436 175.328 -0.269 0.000 0.730 94 H CA -0.158 55.897 56.048 0.012 0.000 0.850 94 H CB -0.210 29.544 29.762 -0.013 0.000 1.269 94 H HN 0.530 nan 8.280 nan 0.000 0.324 95 A N 4.214 126.556 122.820 -0.796 0.000 2.550 95 A HA 0.135 4.455 4.320 0.000 0.000 0.273 95 A C 0.679 178.073 177.584 -0.317 0.000 1.017 95 A CA 0.776 52.255 52.037 -0.930 0.000 0.910 95 A CB -0.267 18.138 19.000 -0.992 0.000 0.891 95 A HN 0.421 nan 8.150 nan 0.000 0.507 96 V N 3.843 123.675 119.914 -0.136 0.000 2.732 96 V HA 0.601 4.721 4.120 0.000 0.000 0.297 96 V C 0.758 176.850 176.094 -0.003 0.000 1.060 96 V CA -0.034 62.243 62.300 -0.039 0.000 1.038 96 V CB 1.389 33.226 31.823 0.023 0.000 1.003 96 V HN 0.953 nan 8.190 nan 0.000 0.481 97 T N 2.349 116.901 114.554 -0.004 0.000 2.864 97 T HA 0.458 4.808 4.350 0.000 0.000 0.299 97 T C -0.225 174.484 174.700 0.016 0.000 1.166 97 T CA -0.320 61.790 62.100 0.017 0.000 1.007 97 T CB 1.921 70.781 68.868 -0.014 0.000 1.219 97 T HN 1.063 nan 8.240 nan 0.000 0.506 98 E N 1.368 121.580 120.200 0.021 0.000 3.901 98 E HA -0.199 4.151 4.350 0.000 0.000 0.244 98 E C 0.429 177.030 176.600 0.002 0.000 1.541 98 E CA 1.254 57.658 56.400 0.007 0.000 2.460 98 E CB -1.380 28.317 29.700 -0.005 0.000 2.111 98 E HN 2.276 nan 8.360 nan 0.000 0.428 99 A N -1.006 121.804 122.820 -0.017 0.000 6.641 99 A HA 0.044 4.364 4.320 0.000 0.000 0.244 99 A C 0.824 178.391 177.584 -0.029 0.000 2.164 99 A CA 3.176 55.200 52.037 -0.023 0.000 0.704 99 A CB -1.993 17.004 19.000 -0.005 0.000 0.982 99 A HN 2.407 nan 8.150 nan 0.000 0.376 100 S N 0.000 115.683 115.700 -0.028 0.000 2.498 100 S HA 0.000 4.470 4.470 0.000 0.000 0.327 100 S CA 0.000 58.187 58.200 -0.021 0.000 1.107 100 S CB 0.000 63.261 63.200 0.101 0.000 0.593 100 S HN 0.000 nan 8.310 nan 0.000 0.517