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 3lfg_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKEVTIEIKN KTGLHARPAA LFVQTASKFS SQIWVEKDNK KVNAKSIMGI DATA SEQUENCE MSLGVSQGNV VKLSAEGDDE EEAIKALVDL IESKFGEEL 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 0.000 176.321 176.300 0.035 0.000 1.140 1 M CA 0.000 55.331 55.300 0.051 0.000 0.988 1 M CB 0.000 32.620 32.600 0.033 0.000 1.302 2 K N 3.100 123.525 120.400 0.042 0.000 2.324 2 K HA 0.699 4.982 4.320 -0.063 0.000 0.253 2 K C -0.566 176.055 176.600 0.034 0.000 0.932 2 K CA -0.457 55.843 56.287 0.020 0.000 0.799 2 K CB 2.647 35.144 32.500 -0.005 0.000 1.154 2 K HN 0.751 nan 8.250 nan 0.000 0.425 3 E N 0.415 120.629 120.200 0.023 0.000 2.367 3 E HA 0.689 5.002 4.350 -0.063 0.000 0.273 3 E C -1.180 175.432 176.600 0.020 0.000 0.903 3 E CA -1.059 55.360 56.400 0.032 0.000 0.764 3 E CB 1.953 31.670 29.700 0.029 0.000 1.252 3 E HN 0.081 nan 8.360 nan 0.000 0.446 4 V N 1.011 120.942 119.914 0.029 0.000 2.969 4 V HA 0.370 4.453 4.120 -0.063 0.000 0.304 4 V C -0.777 175.337 176.094 0.032 0.000 1.192 4 V CA -0.750 61.564 62.300 0.023 0.000 0.962 4 V CB 2.419 34.251 31.823 0.016 0.000 1.045 4 V HN 0.862 nan 8.190 nan 0.000 0.428 5 T N 5.158 119.726 114.554 0.024 0.000 2.767 5 T HA 0.764 5.077 4.350 -0.063 0.000 0.284 5 T C -0.632 174.083 174.700 0.025 0.000 0.973 5 T CA -0.070 62.045 62.100 0.026 0.000 0.996 5 T CB 0.916 69.795 68.868 0.017 0.000 0.927 5 T HN 0.570 nan 8.240 nan 0.000 0.456 6 I N 2.134 122.723 120.570 0.032 0.000 2.752 6 I HA 0.394 4.527 4.170 -0.063 0.000 0.295 6 I C -0.800 175.337 176.117 0.033 0.000 1.219 6 I CA -0.792 60.526 61.300 0.031 0.000 1.030 6 I CB 2.208 40.232 38.000 0.040 0.000 1.259 6 I HN 0.549 nan 8.210 nan 0.000 0.423 7 E N 7.157 127.374 120.200 0.028 0.000 2.259 7 E HA 0.308 4.621 4.350 -0.063 0.000 0.281 7 E C -1.072 175.555 176.600 0.045 0.000 1.027 7 E CA -0.697 55.722 56.400 0.031 0.000 0.838 7 E CB 0.958 30.673 29.700 0.025 0.000 1.066 7 E HN 0.401 nan 8.360 nan 0.000 0.401 8 I N 5.526 126.129 120.570 0.054 0.000 2.301 8 I HA 0.089 4.221 4.170 -0.063 0.000 0.292 8 I C 0.667 176.837 176.117 0.088 0.000 1.046 8 I CA 0.219 61.573 61.300 0.091 0.000 1.282 8 I CB 0.734 38.782 38.000 0.081 0.000 1.409 8 I HN 0.665 nan 8.210 nan 0.000 0.484 9 K N 4.152 124.613 120.400 0.101 0.000 2.355 9 K HA 0.096 4.378 4.320 -0.063 0.000 0.198 9 K C 0.595 177.251 176.600 0.094 0.000 1.039 9 K CA -0.149 56.185 56.287 0.078 0.000 1.075 9 K CB 0.370 32.903 32.500 0.056 0.000 0.870 9 K HN 0.644 nan 8.250 nan 0.000 0.540 10 N N 1.454 120.241 118.700 0.146 0.000 2.445 10 N HA -0.027 4.675 4.740 -0.063 0.000 0.264 10 N C 0.571 176.132 175.510 0.085 0.000 1.227 10 N CA -0.117 53.018 53.050 0.143 0.000 0.963 10 N CB 1.338 39.979 38.487 0.258 0.000 1.188 10 N HN -0.154 nan 8.380 nan 0.000 0.491 11 K N -0.164 120.273 120.400 0.061 0.000 2.074 11 K HA -0.175 4.107 4.320 -0.063 0.000 0.209 11 K C 1.284 177.897 176.600 0.021 0.000 1.048 11 K CA 2.155 58.462 56.287 0.033 0.000 0.926 11 K CB -0.316 32.198 32.500 0.024 0.000 0.713 11 K HN 0.822 nan 8.250 nan 0.000 0.444 12 T N -2.595 111.968 114.554 0.016 0.000 3.122 12 T HA 0.303 4.616 4.350 -0.063 0.000 0.250 12 T C 1.037 175.788 174.700 0.087 0.000 1.067 12 T CA 0.164 62.276 62.100 0.020 0.000 0.966 12 T CB 0.076 68.946 68.868 0.004 0.000 1.002 12 T HN 0.499 nan 8.240 nan 0.000 0.542 13 G N 2.584 111.415 108.800 0.051 0.000 2.582 13 G HA2 -0.264 3.658 3.960 -0.063 0.000 0.288 13 G HA3 -0.264 3.658 3.960 -0.063 0.000 0.288 13 G C -0.031 174.804 174.900 -0.109 0.000 1.247 13 G CA 0.063 45.185 45.100 0.037 0.000 0.972 13 G HN 0.644 nan 8.290 nan 0.000 0.557 14 L N 1.882 122.975 121.223 -0.216 0.000 2.480 14 L HA 0.451 4.753 4.340 -0.063 0.000 0.243 14 L C 0.357 176.851 176.870 -0.627 0.000 1.315 14 L CA -0.170 54.409 54.840 -0.435 0.000 1.231 14 L CB -0.639 41.122 42.059 -0.497 0.000 1.444 14 L HN 0.486 nan 8.230 nan 0.000 0.409 15 H N -0.303 118.648 119.070 -0.197 0.000 2.985 15 H HA 0.754 5.273 4.556 -0.061 0.000 0.360 15 H C 0.505 175.746 175.328 -0.145 0.000 1.221 15 H CA 0.156 56.122 56.048 -0.136 0.000 1.121 15 H CB 1.607 31.311 29.762 -0.096 0.000 1.854 15 H HN 0.359 nan 8.280 nan 0.000 0.551 16 A N 0.633 123.478 122.820 0.041 0.000 5.585 16 A HA -0.363 3.919 4.320 -0.063 0.000 0.295 16 A C 1.860 179.412 177.584 -0.053 0.000 1.985 16 A CA 1.714 53.746 52.037 -0.007 0.000 0.716 16 A CB -1.310 17.686 19.000 -0.007 0.000 1.237 16 A HN 0.911 nan 8.150 nan 0.000 0.371 17 R N 0.478 120.945 120.500 -0.055 0.000 2.073 17 R HA -0.077 4.226 4.340 -0.063 0.000 0.234 17 R C -0.661 175.566 176.300 -0.121 0.000 1.134 17 R CA 2.009 58.078 56.100 -0.052 0.000 0.952 17 R CB -1.191 29.099 30.300 -0.016 0.000 0.850 17 R HN 0.579 nan 8.270 nan 0.000 0.433 18 P HA -0.167 nan 4.420 nan 0.000 0.216 18 P C 0.763 177.755 177.300 -0.514 0.000 1.150 18 P CA 2.088 64.725 63.100 -0.771 0.000 0.843 18 P CB -0.092 30.864 31.700 -1.240 0.000 0.787 19 A N -0.222 122.417 122.820 -0.302 0.000 1.902 19 A HA -0.142 4.141 4.320 -0.063 0.000 0.217 19 A C 2.315 179.907 177.584 0.014 0.000 1.181 19 A CA 2.191 54.138 52.037 -0.150 0.000 0.623 19 A CB -1.557 17.347 19.000 -0.159 0.000 0.818 19 A HN 0.212 nan 8.150 nan 0.000 0.443 20 A N -0.259 122.561 122.820 0.000 0.000 1.898 20 A HA 0.010 4.292 4.320 -0.063 0.000 0.216 20 A C 2.153 179.793 177.584 0.093 0.000 1.181 20 A CA 1.394 53.457 52.037 0.044 0.000 0.620 20 A CB -0.614 18.399 19.000 0.022 0.000 0.819 20 A HN 0.464 nan 8.150 nan 0.000 0.442 21 L N -2.049 119.243 121.223 0.114 0.000 2.079 21 L HA -0.180 4.123 4.340 -0.063 0.000 0.210 21 L C 2.485 179.519 176.870 0.274 0.000 1.081 21 L CA 1.697 56.657 54.840 0.199 0.000 0.752 21 L CB -0.572 41.673 42.059 0.309 0.000 0.896 21 L HN 0.513 nan 8.230 nan 0.000 0.433 22 F N 0.121 120.189 119.950 0.197 0.000 2.075 22 F HA -0.202 4.295 4.527 -0.050 0.000 0.297 22 F C 2.307 178.173 175.800 0.110 0.000 1.113 22 F CA 1.568 59.698 58.000 0.216 0.000 1.218 22 F CB -0.167 38.955 39.000 0.202 0.000 0.984 22 F HN -0.283 nan 8.300 nan 0.000 0.472 23 V N 0.389 120.462 119.914 0.266 0.000 2.343 23 V HA -0.282 3.800 4.120 -0.063 0.000 0.247 23 V C 2.429 178.536 176.094 0.022 0.000 1.051 23 V CA 1.836 64.213 62.300 0.128 0.000 1.036 23 V CB -0.679 31.223 31.823 0.132 0.000 0.654 23 V HN 0.352 nan 8.190 nan 0.000 0.451 24 Q N -0.277 119.544 119.800 0.036 0.000 2.124 24 Q HA -0.167 4.135 4.340 -0.063 0.000 0.202 24 Q C 2.347 178.333 176.000 -0.023 0.000 0.977 24 Q CA 2.170 57.976 55.803 0.004 0.000 0.850 24 Q CB -0.911 27.837 28.738 0.017 0.000 0.901 24 Q HN 0.642 nan 8.270 nan 0.000 0.429 25 T N 1.195 115.740 114.554 -0.015 0.000 2.737 25 T HA -0.077 4.236 4.350 -0.063 0.000 0.265 25 T C 1.851 176.579 174.700 0.045 0.000 1.038 25 T CA 1.450 63.550 62.100 -0.001 0.000 1.144 25 T CB -0.285 68.585 68.868 0.003 0.000 0.866 25 T HN 0.417 nan 8.240 nan 0.000 0.434 26 A N 1.377 124.145 122.820 -0.086 0.000 1.940 26 A HA -0.101 4.181 4.320 -0.063 0.000 0.219 26 A C 2.506 180.126 177.584 0.059 0.000 1.176 26 A CA 1.851 53.862 52.037 -0.043 0.000 0.631 26 A CB -0.774 18.078 19.000 -0.246 0.000 0.814 26 A HN 0.443 nan 8.150 nan 0.000 0.446 27 S N -0.582 115.106 115.700 -0.020 0.000 2.515 27 S HA -0.056 4.376 4.470 -0.063 0.000 0.231 27 S C 1.770 176.309 174.600 -0.102 0.000 0.987 27 S CA 1.047 59.221 58.200 -0.044 0.000 0.936 27 S CB -0.059 63.114 63.200 -0.045 0.000 0.766 27 S HN 0.573 nan 8.310 nan 0.000 0.528 28 K N 0.446 120.722 120.400 -0.206 0.000 2.432 28 K HA 0.187 4.469 4.320 -0.063 0.000 0.196 28 K C 0.055 176.282 176.600 -0.621 0.000 1.038 28 K CA 0.341 56.350 56.287 -0.463 0.000 0.986 28 K CB -0.357 31.734 32.500 -0.681 0.000 0.782 28 K HN 0.430 nan 8.250 nan 0.000 0.485 29 F N -0.051 119.850 119.950 -0.081 0.000 2.458 29 F HA 0.250 4.770 4.527 -0.012 0.000 0.330 29 F C 1.744 177.497 175.800 -0.079 0.000 1.082 29 F CA -0.825 57.128 58.000 -0.077 0.000 0.995 29 F CB 1.708 40.656 39.000 -0.088 0.000 1.170 29 F HN -0.041 nan 8.300 nan 0.000 0.478 30 S N -0.545 115.221 115.700 0.111 0.000 2.461 30 S HA -0.012 4.421 4.470 -0.063 0.000 0.228 30 S C 0.780 175.389 174.600 0.014 0.000 1.005 30 S CA 0.067 58.288 58.200 0.035 0.000 0.942 30 S CB -0.417 62.798 63.200 0.024 0.000 0.776 30 S HN 0.448 nan 8.310 nan 0.000 0.514 31 S N 2.249 117.968 115.700 0.032 0.000 2.566 31 S HA 0.094 4.526 4.470 -0.063 0.000 0.280 31 S C 0.130 174.652 174.600 -0.129 0.000 1.343 31 S CA -0.237 57.942 58.200 -0.034 0.000 1.036 31 S CB 0.276 63.450 63.200 -0.043 0.000 0.866 31 S HN 0.527 nan 8.310 nan 0.000 0.526 32 Q N 1.133 120.802 119.800 -0.219 0.000 2.304 32 Q HA 0.366 4.668 4.340 -0.063 0.000 0.260 32 Q C -0.640 174.921 176.000 -0.732 0.000 0.965 32 Q CA 0.394 55.881 55.803 -0.527 0.000 0.898 32 Q CB 0.528 28.883 28.738 -0.639 0.000 1.196 32 Q HN 0.509 nan 8.270 nan 0.000 0.402 33 I N 2.122 122.225 120.570 -0.778 0.000 2.533 33 I HA 0.437 4.569 4.170 -0.063 0.000 0.290 33 I C -0.655 175.160 176.117 -0.503 0.000 1.056 33 I CA -0.786 60.230 61.300 -0.473 0.000 1.057 33 I CB 1.617 39.485 38.000 -0.220 0.000 1.240 33 I HN 0.415 nan 8.210 nan 0.000 0.423 34 W N 4.606 125.935 121.300 0.048 0.000 2.799 34 W HA 0.703 5.331 4.660 -0.054 0.000 0.349 34 W C -1.080 175.495 176.519 0.093 0.000 1.100 34 W CA -0.861 56.522 57.345 0.065 0.000 1.174 34 W CB 2.044 31.528 29.460 0.040 0.000 1.427 34 W HN 0.033 nan 8.180 nan 0.000 0.547 35 V N 1.071 121.183 119.914 0.329 0.000 2.588 35 V HA 0.313 4.395 4.120 -0.063 0.000 0.304 35 V C -0.464 175.721 176.094 0.151 0.000 1.042 35 V CA -0.868 61.564 62.300 0.219 0.000 0.877 35 V CB 1.910 33.831 31.823 0.163 0.000 0.996 35 V HN 0.532 nan 8.190 nan 0.000 0.425 36 E N 3.944 124.206 120.200 0.104 0.000 2.222 36 E HA 0.658 4.970 4.350 -0.063 0.000 0.267 36 E C -1.227 175.392 176.600 0.033 0.000 0.884 36 E CA -0.813 55.623 56.400 0.060 0.000 0.764 36 E CB 2.141 31.865 29.700 0.039 0.000 1.169 36 E HN 0.656 nan 8.360 nan 0.000 0.413 37 K N 3.491 123.903 120.400 0.020 0.000 2.535 37 K HA 0.164 4.446 4.320 -0.063 0.000 0.251 37 K C -1.339 175.266 176.600 0.008 0.000 0.942 37 K CA -0.509 55.784 56.287 0.010 0.000 0.798 37 K CB 1.087 33.588 32.500 0.003 0.000 1.267 37 K HN 0.570 nan 8.250 nan 0.000 0.434 38 D N 2.526 122.929 120.400 0.005 0.000 2.686 38 D HA -0.283 4.319 4.640 -0.063 0.000 0.235 38 D C 0.507 176.808 176.300 0.001 0.000 1.160 38 D CA 1.862 55.864 54.000 0.003 0.000 0.645 38 D CB -1.679 39.123 40.800 0.004 0.000 1.039 38 D HN 1.048 nan 8.370 nan 0.000 0.423 39 N N -3.546 115.153 118.700 -0.001 0.000 2.929 39 N HA -0.277 4.425 4.740 -0.063 0.000 0.234 39 N C 0.662 176.170 175.510 -0.003 0.000 0.908 39 N CA 2.820 55.866 53.050 -0.006 0.000 0.993 39 N CB -1.940 36.542 38.487 -0.008 0.000 1.075 39 N HN 1.106 nan 8.380 nan 0.000 0.603 40 K N 0.508 120.912 120.400 0.006 0.000 2.201 40 K HA 0.735 5.018 4.320 -0.063 0.000 0.278 40 K C -0.047 176.569 176.600 0.026 0.000 1.027 40 K CA 0.249 56.544 56.287 0.014 0.000 0.909 40 K CB 0.918 33.428 32.500 0.016 0.000 1.062 40 K HN 0.946 nan 8.250 nan 0.000 0.465 41 K N 1.325 121.749 120.400 0.040 0.000 2.471 41 K HA 0.612 4.894 4.320 -0.063 0.000 0.252 41 K C -0.928 175.751 176.600 0.132 0.000 0.938 41 K CA -0.659 55.673 56.287 0.075 0.000 0.796 41 K CB 1.768 34.284 32.500 0.027 0.000 1.161 41 K HN 0.611 nan 8.250 nan 0.000 0.425 42 V N 0.332 120.353 119.914 0.179 0.000 3.102 42 V HA 0.553 4.636 4.120 -0.063 0.000 0.312 42 V C -0.767 175.463 176.094 0.227 0.000 1.135 42 V CA -1.166 61.241 62.300 0.178 0.000 1.022 42 V CB 1.749 33.632 31.823 0.099 0.000 1.056 42 V HN 0.830 nan 8.190 nan 0.000 0.436 43 N N 1.585 120.366 118.700 0.135 0.000 2.452 43 N HA 0.326 5.028 4.740 -0.063 0.000 0.266 43 N C 1.032 176.571 175.510 0.048 0.000 1.175 43 N CA 0.566 53.620 53.050 0.007 0.000 0.945 43 N CB 1.520 39.991 38.487 -0.027 0.000 1.063 43 N HN 1.057 nan 8.380 nan 0.000 0.472 44 A N 4.544 127.393 122.820 0.048 0.000 2.070 44 A HA -0.118 4.164 4.320 -0.063 0.000 0.220 44 A C 1.602 179.268 177.584 0.138 0.000 1.159 44 A CA 1.265 53.425 52.037 0.205 0.000 0.656 44 A CB -0.154 18.947 19.000 0.168 0.000 0.800 44 A HN 0.791 nan 8.150 nan 0.000 0.453 45 K N -0.200 120.211 120.400 0.017 0.000 2.444 45 K HA 0.103 4.385 4.320 -0.063 0.000 0.193 45 K C 0.347 176.962 176.600 0.025 0.000 1.024 45 K CA 0.310 56.599 56.287 0.004 0.000 1.077 45 K CB 0.243 32.717 32.500 -0.043 0.000 0.833 45 K HN 0.271 nan 8.250 nan 0.000 0.517 46 S N 1.124 116.849 115.700 0.043 0.000 2.448 46 S HA 0.176 4.608 4.470 -0.063 0.000 0.320 46 S C 0.825 175.451 174.600 0.044 0.000 1.071 46 S CA -0.644 57.577 58.200 0.035 0.000 1.113 46 S CB 0.614 63.831 63.200 0.028 0.000 0.972 46 S HN 0.170 nan 8.310 nan 0.000 0.465 47 I N 6.298 126.888 120.570 0.034 0.000 2.226 47 I HA -0.113 4.020 4.170 -0.063 0.000 0.245 47 I C 2.010 178.132 176.117 0.008 0.000 1.100 47 I CA 1.801 63.115 61.300 0.023 0.000 1.374 47 I CB -0.227 37.785 38.000 0.019 0.000 1.057 47 I HN 0.802 nan 8.210 nan 0.000 0.413 48 M N -0.400 119.208 119.600 0.013 0.000 2.159 48 M HA -0.106 4.336 4.480 -0.063 0.000 0.263 48 M C 2.234 178.540 176.300 0.011 0.000 1.063 48 M CA 1.698 57.004 55.300 0.011 0.000 1.110 48 M CB -1.011 31.597 32.600 0.014 0.000 1.374 48 M HN 0.431 nan 8.290 nan 0.000 0.411 49 G N 0.929 109.741 108.800 0.019 0.000 2.433 49 G HA2 -0.187 3.736 3.960 -0.063 0.000 0.216 49 G HA3 -0.187 3.736 3.960 -0.063 0.000 0.216 49 G C 1.376 176.279 174.900 0.005 0.000 1.186 49 G CA 0.536 45.652 45.100 0.026 0.000 0.779 49 G HN 0.260 nan 8.290 nan 0.000 0.543 50 I N 1.098 121.662 120.570 -0.010 0.000 2.163 50 I HA -0.141 3.991 4.170 -0.063 0.000 0.243 50 I C 2.895 178.938 176.117 -0.123 0.000 1.085 50 I CA 1.106 62.357 61.300 -0.081 0.000 1.347 50 I CB -0.902 37.039 38.000 -0.098 0.000 1.044 50 I HN 0.171 nan 8.210 nan 0.000 0.408 51 M N 0.585 120.136 119.600 -0.083 0.000 2.117 51 M HA -0.160 4.283 4.480 -0.063 0.000 0.262 51 M C 2.566 178.857 176.300 -0.014 0.000 1.065 51 M CA 1.957 57.221 55.300 -0.059 0.000 1.114 51 M CB -1.456 31.141 32.600 -0.005 0.000 1.361 51 M HN 0.425 nan 8.290 nan 0.000 0.408 52 S N 0.346 116.042 115.700 -0.006 0.000 2.419 52 S HA -0.128 4.304 4.470 -0.063 0.000 0.233 52 S C 1.878 176.481 174.600 0.006 0.000 1.016 52 S CA 0.845 59.050 58.200 0.009 0.000 0.974 52 S CB -0.629 62.580 63.200 0.014 0.000 0.786 52 S HN 0.366 nan 8.310 nan 0.000 0.492 53 L N 1.931 123.145 121.223 -0.016 0.000 2.240 53 L HA 0.330 4.632 4.340 -0.063 0.000 0.211 53 L C 1.551 178.415 176.870 -0.010 0.000 1.106 53 L CA 1.241 56.070 54.840 -0.018 0.000 0.793 53 L CB -1.126 40.909 42.059 -0.040 0.000 0.927 53 L HN 0.619 nan 8.230 nan 0.000 0.446 54 G N 0.205 109.003 108.800 -0.003 0.000 2.324 54 G HA2 -0.208 3.715 3.960 -0.063 0.000 0.292 54 G HA3 -0.208 3.715 3.960 -0.063 0.000 0.292 54 G C -0.027 174.919 174.900 0.077 0.000 1.079 54 G CA 0.250 45.400 45.100 0.082 0.000 1.026 54 G HN 0.174 nan 8.290 nan 0.000 0.506 55 V N 1.535 121.441 119.914 -0.014 0.000 2.389 55 V HA 0.571 4.653 4.120 -0.063 0.000 0.264 55 V C 0.957 177.101 176.094 0.083 0.000 1.049 55 V CA 0.281 62.569 62.300 -0.021 0.000 0.932 55 V CB 0.929 32.674 31.823 -0.130 0.000 1.011 55 V HN 0.932 nan 8.190 nan 0.000 0.475 56 S N 3.590 119.346 115.700 0.092 0.000 2.747 56 S HA 0.522 4.955 4.470 -0.063 0.000 0.300 56 S C -0.273 174.359 174.600 0.054 0.000 1.121 56 S CA -0.840 57.417 58.200 0.095 0.000 0.995 56 S CB 1.250 64.481 63.200 0.053 0.000 1.113 56 S HN 0.690 nan 8.310 nan 0.000 0.547 57 Q N -0.199 119.628 119.800 0.046 0.000 2.269 57 Q HA 0.354 4.656 4.340 -0.063 0.000 0.300 57 Q C 1.240 177.260 176.000 0.032 0.000 1.070 57 Q CA 1.326 57.154 55.803 0.041 0.000 0.957 57 Q CB -0.397 28.361 28.738 0.034 0.000 1.131 57 Q HN 1.347 nan 8.270 nan 0.000 0.377 58 G N 3.298 112.119 108.800 0.035 0.000 2.234 58 G HA2 -0.246 3.676 3.960 -0.063 0.000 0.235 58 G HA3 -0.246 3.676 3.960 -0.063 0.000 0.235 58 G C -0.126 174.787 174.900 0.023 0.000 0.997 58 G CA 0.007 45.123 45.100 0.027 0.000 0.623 58 G HN 0.661 nan 8.290 nan 0.000 0.514 59 N N 0.272 118.986 118.700 0.023 0.000 2.479 59 N HA 0.434 5.136 4.740 -0.063 0.000 0.257 59 N C 0.178 175.699 175.510 0.017 0.000 1.232 59 N CA 0.216 53.276 53.050 0.017 0.000 0.920 59 N CB 1.416 39.911 38.487 0.014 0.000 1.105 59 N HN 0.244 nan 8.380 nan 0.000 0.444 60 V N 1.734 121.657 119.914 0.014 0.000 2.435 60 V HA 0.479 4.561 4.120 -0.063 0.000 0.290 60 V C 0.224 176.326 176.094 0.014 0.000 1.030 60 V CA -0.769 61.541 62.300 0.016 0.000 0.881 60 V CB 1.492 33.324 31.823 0.015 0.000 0.983 60 V HN 0.483 nan 8.190 nan 0.000 0.445 61 V N 2.041 121.967 119.914 0.020 0.000 2.960 61 V HA 0.716 4.799 4.120 -0.063 0.000 0.315 61 V C -0.598 175.521 176.094 0.041 0.000 1.087 61 V CA -1.138 61.177 62.300 0.025 0.000 0.982 61 V CB 1.953 33.785 31.823 0.015 0.000 1.039 61 V HN 0.816 nan 8.190 nan 0.000 0.437 62 K N 2.574 123.004 120.400 0.049 0.000 2.265 62 K HA 0.676 4.959 4.320 -0.063 0.000 0.267 62 K C -1.245 175.414 176.600 0.099 0.000 0.994 62 K CA -0.676 55.646 56.287 0.059 0.000 0.860 62 K CB 1.272 33.796 32.500 0.039 0.000 1.099 62 K HN 0.825 nan 8.250 nan 0.000 0.448 63 L N 3.267 124.557 121.223 0.111 0.000 2.307 63 L HA 0.452 4.755 4.340 -0.063 0.000 0.282 63 L C -0.184 176.769 176.870 0.138 0.000 1.051 63 L CA -0.637 54.295 54.840 0.152 0.000 0.804 63 L CB 1.681 43.827 42.059 0.145 0.000 1.197 63 L HN 0.754 nan 8.230 nan 0.000 0.431 64 S N 1.367 117.193 115.700 0.210 0.000 2.564 64 S HA 0.935 5.367 4.470 -0.063 0.000 0.274 64 S C -0.903 173.882 174.600 0.307 0.000 1.124 64 S CA -0.763 57.575 58.200 0.229 0.000 0.869 64 S CB 2.384 65.716 63.200 0.219 0.000 1.105 64 S HN 0.805 nan 8.310 nan 0.000 0.472 65 A N 0.845 123.797 122.820 0.220 0.000 2.515 65 A HA 0.854 5.136 4.320 -0.063 0.000 0.298 65 A C -1.107 176.585 177.584 0.180 0.000 1.059 65 A CA -0.615 51.505 52.037 0.137 0.000 0.698 65 A CB 1.780 20.761 19.000 -0.031 0.000 1.289 65 A HN 0.929 nan 8.150 nan 0.000 0.404 66 E N 0.851 121.148 120.200 0.163 0.000 2.265 66 E HA 0.573 4.886 4.350 -0.063 0.000 0.262 66 E C -0.150 176.492 176.600 0.069 0.000 0.889 66 E CA 0.165 56.663 56.400 0.164 0.000 0.789 66 E CB 1.681 31.579 29.700 0.328 0.000 1.221 66 E HN 1.760 nan 8.360 nan 0.000 0.414 67 G N 3.013 111.841 108.800 0.047 0.000 2.356 67 G HA2 -0.093 3.829 3.960 -0.063 0.000 0.288 67 G HA3 -0.093 3.829 3.960 -0.063 0.000 0.288 67 G C -0.243 174.671 174.900 0.023 0.000 1.302 67 G CA -0.377 44.740 45.100 0.029 0.000 0.887 67 G HN 0.460 nan 8.290 nan 0.000 0.521 68 D N 0.206 120.622 120.400 0.025 0.000 2.178 68 D HA -0.008 4.594 4.640 -0.063 0.000 0.202 68 D C 1.333 177.651 176.300 0.030 0.000 0.974 68 D CA 1.884 55.900 54.000 0.026 0.000 0.841 68 D CB 0.061 40.878 40.800 0.028 0.000 0.953 68 D HN 0.537 nan 8.370 nan 0.000 0.478 69 D N -0.290 120.135 120.400 0.042 0.000 2.670 69 D HA -0.033 4.569 4.640 -0.063 0.000 0.255 69 D C 1.249 177.526 176.300 -0.040 0.000 1.286 69 D CA -0.109 53.922 54.000 0.052 0.000 0.830 69 D CB -0.518 40.392 40.800 0.182 0.000 1.065 69 D HN 0.318 nan 8.370 nan 0.000 0.486 70 E N 0.362 120.535 120.200 -0.045 0.000 2.110 70 E HA -0.240 4.073 4.350 -0.063 0.000 0.193 70 E C 1.163 177.687 176.600 -0.128 0.000 0.988 70 E CA 0.996 57.346 56.400 -0.084 0.000 0.804 70 E CB -0.339 29.348 29.700 -0.021 0.000 0.745 70 E HN 0.120 nan 8.360 nan 0.000 0.458 71 E N 0.359 120.507 120.200 -0.088 0.000 2.047 71 E HA -0.184 4.128 4.350 -0.063 0.000 0.191 71 E C 2.013 178.528 176.600 -0.141 0.000 0.987 71 E CA 1.267 57.615 56.400 -0.087 0.000 0.799 71 E CB -0.554 29.119 29.700 -0.045 0.000 0.752 71 E HN 0.582 nan 8.360 nan 0.000 0.449 72 E N 0.041 120.154 120.200 -0.145 0.000 2.110 72 E HA -0.160 4.153 4.350 -0.063 0.000 0.193 72 E C 2.158 178.429 176.600 -0.548 0.000 0.988 72 E CA 1.155 57.453 56.400 -0.171 0.000 0.804 72 E CB -0.538 29.176 29.700 0.024 0.000 0.745 72 E HN 0.497 nan 8.360 nan 0.000 0.458 73 A N 0.909 123.191 122.820 -0.898 0.000 1.877 73 A HA -0.050 4.232 4.320 -0.063 0.000 0.216 73 A C 2.317 179.482 177.584 -0.699 0.000 1.186 73 A CA 1.646 52.792 52.037 -1.485 0.000 0.620 73 A CB -0.566 17.851 19.000 -0.971 0.000 0.822 73 A HN 0.512 nan 8.150 nan 0.000 0.443 74 I N 0.053 120.394 120.570 -0.382 0.000 2.226 74 I HA -0.208 3.924 4.170 -0.063 0.000 0.245 74 I C 2.393 178.407 176.117 -0.171 0.000 1.100 74 I CA 1.953 63.130 61.300 -0.206 0.000 1.374 74 I CB -1.106 36.827 38.000 -0.111 0.000 1.057 74 I HN 0.462 nan 8.210 nan 0.000 0.413 75 K N 1.139 121.436 120.400 -0.172 0.000 2.097 75 K HA -0.136 4.146 4.320 -0.063 0.000 0.206 75 K C 2.203 178.743 176.600 -0.101 0.000 1.049 75 K CA 1.421 57.643 56.287 -0.108 0.000 0.933 75 K CB 0.033 32.486 32.500 -0.078 0.000 0.717 75 K HN 0.228 nan 8.250 nan 0.000 0.442 76 A N 1.278 124.014 122.820 -0.139 0.000 1.902 76 A HA -0.127 4.155 4.320 -0.063 0.000 0.217 76 A C 2.091 179.630 177.584 -0.075 0.000 1.181 76 A CA 1.303 53.311 52.037 -0.049 0.000 0.623 76 A CB -0.558 18.501 19.000 0.098 0.000 0.818 76 A HN 0.312 nan 8.150 nan 0.000 0.443 77 L N -0.758 120.383 121.223 -0.136 0.000 2.056 77 L HA -0.129 4.173 4.340 -0.063 0.000 0.207 77 L C 2.529 179.369 176.870 -0.051 0.000 1.078 77 L CA 0.891 55.662 54.840 -0.115 0.000 0.749 77 L CB -0.567 41.395 42.059 -0.162 0.000 0.901 77 L HN 0.231 nan 8.230 nan 0.000 0.433 78 V N -0.081 119.802 119.914 -0.051 0.000 2.287 78 V HA -0.313 3.770 4.120 -0.063 0.000 0.248 78 V C 2.147 178.198 176.094 -0.071 0.000 1.053 78 V CA 1.991 64.267 62.300 -0.041 0.000 1.027 78 V CB -0.509 31.292 31.823 -0.035 0.000 0.646 78 V HN 0.433 nan 8.190 nan 0.000 0.447 79 D N -0.292 120.065 120.400 -0.072 0.000 2.117 79 D HA -0.153 4.450 4.640 -0.063 0.000 0.197 79 D C 1.943 178.169 176.300 -0.124 0.000 0.987 79 D CA 1.174 55.129 54.000 -0.075 0.000 0.829 79 D CB -0.341 40.430 40.800 -0.048 0.000 0.961 79 D HN 0.335 nan 8.370 nan 0.000 0.460 80 L N 0.738 121.868 121.223 -0.156 0.000 2.017 80 L HA -0.099 4.203 4.340 -0.063 0.000 0.208 80 L C 2.153 178.682 176.870 -0.568 0.000 1.073 80 L CA 1.377 56.050 54.840 -0.280 0.000 0.745 80 L CB -0.483 41.449 42.059 -0.210 0.000 0.894 80 L HN -0.002 nan 8.230 nan 0.000 0.432 81 I N -0.607 119.668 120.570 -0.491 0.000 2.286 81 I HA -0.271 3.861 4.170 -0.063 0.000 0.248 81 I C 2.217 178.174 176.117 -0.267 0.000 1.115 81 I CA 1.372 62.371 61.300 -0.501 0.000 1.392 81 I CB -0.322 37.597 38.000 -0.135 0.000 1.065 81 I HN 0.354 nan 8.210 nan 0.000 0.418 82 E N 0.141 120.242 120.200 -0.165 0.000 2.358 82 E HA -0.114 4.198 4.350 -0.063 0.000 0.195 82 E C 1.887 178.439 176.600 -0.080 0.000 1.010 82 E CA 1.078 57.425 56.400 -0.088 0.000 0.856 82 E CB 0.029 29.695 29.700 -0.057 0.000 0.795 82 E HN 0.473 nan 8.360 nan 0.000 0.504 83 S N 0.509 116.137 115.700 -0.120 0.000 2.631 83 S HA 0.056 4.488 4.470 -0.063 0.000 0.217 83 S C 0.493 175.064 174.600 -0.048 0.000 0.958 83 S CA -0.222 57.933 58.200 -0.074 0.000 0.920 83 S CB -0.180 62.978 63.200 -0.070 0.000 0.776 83 S HN 0.103 nan 8.310 nan 0.000 0.517 84 K N 0.493 120.852 120.400 -0.070 0.000 3.035 84 K HA -0.218 4.064 4.320 -0.063 0.000 0.262 84 K C -0.653 176.079 176.600 0.220 0.000 1.024 84 K CA 0.679 57.010 56.287 0.073 0.000 0.748 84 K CB -2.504 30.058 32.500 0.103 0.000 1.247 84 K HN 0.517 nan 8.250 nan 0.000 0.482 85 F N -1.560 118.419 119.950 0.049 0.000 3.093 85 F HA -0.286 4.197 4.527 -0.074 0.000 0.287 85 F C 1.292 177.115 175.800 0.039 0.000 0.882 85 F CA 1.454 59.485 58.000 0.052 0.000 1.063 85 F CB -2.066 36.970 39.000 0.059 0.000 1.097 85 F HN 0.531 nan 8.300 nan 0.000 0.604 86 G N -0.736 108.134 108.800 0.117 0.000 2.159 86 G HA2 -0.269 3.653 3.960 -0.063 0.000 0.256 86 G HA3 -0.269 3.653 3.960 -0.063 0.000 0.256 86 G C 0.031 174.981 174.900 0.084 0.000 0.977 86 G CA 0.234 45.385 45.100 0.085 0.000 0.652 86 G HN 0.544 nan 8.290 nan 0.000 0.531 87 E N 0.221 120.484 120.200 0.104 0.000 2.222 87 E HA 0.540 4.853 4.350 -0.063 0.000 0.267 87 E C -0.170 176.468 176.600 0.064 0.000 0.963 87 E CA -0.318 56.133 56.400 0.085 0.000 0.837 87 E CB 1.385 31.147 29.700 0.104 0.000 1.183 87 E HN 0.394 nan 8.360 nan 0.000 0.403 88 E N 1.941 122.170 120.200 0.049 0.000 2.183 88 E HA 0.393 4.706 4.350 -0.063 0.000 0.271 88 E C -0.062 176.561 176.600 0.037 0.000 0.919 88 E CA -0.752 55.671 56.400 0.038 0.000 0.781 88 E CB 0.888 30.605 29.700 0.028 0.000 1.140 88 E HN 0.404 nan 8.360 nan 0.000 0.402 89 L N 0.000 121.243 121.223 0.034 0.000 2.949 89 L HA 0.000 4.302 4.340 -0.063 0.000 0.249 89 L CA 0.000 54.858 54.840 0.030 0.000 0.813 89 L CB 0.000 42.076 42.059 0.028 0.000 0.961 89 L HN 0.000 nan 8.230 nan 0.000 0.502