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 2j97_1_A DATA FIRST_RESID 8 DATA SEQUENCE KMKVKATKGE GDGGITSEGN ALYNNXXXXA FMYAYVTTKP GMKYVKWEHD DATA SEQUENCE SGVVTVELEP PCRFVIDTPT GPQIKYLYFV KNLNNLRRGA VLGYIGATVR DATA SEQUENCE LQ 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.557 176.600 -0.072 0.000 0.988 8 K CA 0.000 56.292 56.287 0.009 0.000 0.838 8 K CB 0.000 32.513 32.500 0.022 0.000 1.064 9 M N 2.804 122.354 119.600 -0.082 0.000 2.238 9 M HA 0.207 4.687 4.480 -0.000 0.000 0.347 9 M C -0.822 175.240 176.300 -0.396 0.000 1.173 9 M CA 0.807 55.927 55.300 -0.299 0.000 1.147 9 M CB 0.453 32.832 32.600 -0.368 0.000 1.547 9 M HN 0.375 nan 8.290 nan 0.000 0.455 10 K N 2.475 122.489 120.400 -0.643 0.000 2.400 10 K HA 0.755 5.075 4.320 -0.000 0.000 0.246 10 K C -1.640 174.665 176.600 -0.492 0.000 0.995 10 K CA -1.024 54.912 56.287 -0.585 0.000 0.840 10 K CB 2.513 34.548 32.500 -0.775 0.000 1.293 10 K HN 0.433 nan 8.250 nan 0.000 0.445 11 V N 1.433 121.287 119.914 -0.100 0.000 2.680 11 V HA 0.451 4.571 4.120 -0.000 0.000 0.309 11 V C -0.936 175.356 176.094 0.330 0.000 1.052 11 V CA -0.752 61.620 62.300 0.121 0.000 0.908 11 V CB 1.917 33.797 31.823 0.096 0.000 1.001 11 V HN 0.689 nan 8.190 nan 0.000 0.431 12 K N 3.009 123.644 120.400 0.390 0.000 2.513 12 K HA 0.768 5.088 4.320 -0.000 0.000 0.251 12 K C -0.487 176.262 176.600 0.249 0.000 0.939 12 K CA -0.484 55.986 56.287 0.306 0.000 0.793 12 K CB 1.935 34.604 32.500 0.281 0.000 1.241 12 K HN 0.876 nan 8.250 nan 0.000 0.431 13 A N 2.608 125.528 122.820 0.166 0.000 2.511 13 A HA 0.367 4.687 4.320 -0.000 0.000 0.242 13 A C -0.543 177.142 177.584 0.169 0.000 1.069 13 A CA 0.542 52.672 52.037 0.155 0.000 0.763 13 A CB 0.231 19.290 19.000 0.099 0.000 1.001 13 A HN 0.674 nan 8.150 nan 0.000 0.498 14 T N 1.966 116.660 114.554 0.232 0.000 2.956 14 T HA 0.384 4.734 4.350 -0.000 0.000 0.312 14 T C -0.600 174.205 174.700 0.175 0.000 1.151 14 T CA -0.680 61.545 62.100 0.208 0.000 1.024 14 T CB 1.474 70.513 68.868 0.287 0.000 1.140 14 T HN 0.723 nan 8.240 nan 0.000 0.473 15 K N 1.141 121.563 120.400 0.037 0.000 2.172 15 K HA 0.683 5.003 4.320 -0.000 0.000 0.276 15 K C 0.173 176.661 176.600 -0.187 0.000 1.013 15 K CA -0.449 55.831 56.287 -0.012 0.000 0.913 15 K CB 0.758 33.247 32.500 -0.019 0.000 1.055 15 K HN 0.756 nan 8.250 nan 0.000 0.461 16 G N 2.088 110.767 108.800 -0.201 0.000 2.511 16 G HA2 0.443 4.403 3.960 -0.000 0.000 0.318 16 G HA3 0.443 4.403 3.960 -0.000 0.000 0.318 16 G C -1.460 173.217 174.900 -0.372 0.000 1.210 16 G CA -0.364 44.482 45.100 -0.422 0.000 0.969 16 G HN 0.640 nan 8.290 nan 0.000 0.484 17 E N -1.114 118.711 120.200 -0.625 0.000 2.372 17 E HA 0.602 4.952 4.350 -0.000 0.000 0.279 17 E C -0.216 176.011 176.600 -0.621 0.000 0.946 17 E CA -0.692 55.356 56.400 -0.587 0.000 0.769 17 E CB 2.007 31.343 29.700 -0.607 0.000 1.230 17 E HN 0.810 nan 8.360 nan 0.000 0.442 18 G N 1.573 110.198 108.800 -0.292 0.000 3.166 18 G HA2 0.301 4.261 3.960 -0.000 0.000 0.267 18 G HA3 0.301 4.261 3.960 -0.000 0.000 0.267 18 G C -1.041 173.838 174.900 -0.036 0.000 1.256 18 G CA -0.674 44.341 45.100 -0.142 0.000 0.859 18 G HN 0.522 nan 8.290 nan 0.000 0.590 19 D N -0.123 120.278 120.400 0.002 0.000 2.506 19 D HA 0.385 5.025 4.640 -0.000 0.000 0.234 19 D C 1.386 177.690 176.300 0.006 0.000 1.143 19 D CA 1.803 55.815 54.000 0.020 0.000 0.871 19 D CB 0.745 41.557 40.800 0.020 0.000 1.190 19 D HN 1.225 nan 8.370 nan 0.000 0.459 20 G N 1.362 110.171 108.800 0.015 0.000 2.162 20 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.260 20 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.260 20 G C 1.031 175.933 174.900 0.004 0.000 0.976 20 G CA 0.410 45.515 45.100 0.008 0.000 0.655 20 G HN 1.395 nan 8.290 nan 0.000 0.533 21 G N -0.951 107.852 108.800 0.006 0.000 2.143 21 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.248 21 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.248 21 G C 0.418 175.302 174.900 -0.026 0.000 0.991 21 G CA 0.395 45.494 45.100 -0.001 0.000 0.689 21 G HN 1.414 nan 8.290 nan 0.000 0.522 22 I N 2.247 122.795 120.570 -0.038 0.000 2.533 22 I HA 0.316 4.486 4.170 -0.000 0.000 0.284 22 I C 1.344 177.414 176.117 -0.078 0.000 1.109 22 I CA 0.664 61.935 61.300 -0.047 0.000 1.412 22 I CB 0.695 38.668 38.000 -0.044 0.000 1.396 22 I HN 0.323 nan 8.210 nan 0.000 0.543 23 T N 2.138 116.653 114.554 -0.065 0.000 2.948 23 T HA 0.744 5.094 4.350 -0.000 0.000 0.285 23 T C -0.174 174.498 174.700 -0.047 0.000 1.019 23 T CA -0.802 61.251 62.100 -0.079 0.000 1.013 23 T CB 1.867 70.701 68.868 -0.057 0.000 1.117 23 T HN 0.639 nan 8.240 nan 0.000 0.533 24 S N -0.145 115.540 115.700 -0.026 0.000 2.595 24 S HA 0.720 5.190 4.470 -0.000 0.000 0.281 24 S C -1.467 173.189 174.600 0.093 0.000 1.117 24 S CA -1.032 57.189 58.200 0.036 0.000 0.873 24 S CB 2.007 65.252 63.200 0.076 0.000 1.108 24 S HN 0.743 nan 8.310 nan 0.000 0.477 25 E N -0.027 120.227 120.200 0.091 0.000 2.212 25 E HA 0.785 5.135 4.350 -0.000 0.000 0.268 25 E C -0.050 176.604 176.600 0.089 0.000 0.902 25 E CA -0.627 55.844 56.400 0.118 0.000 0.779 25 E CB 1.896 31.634 29.700 0.064 0.000 1.172 25 E HN 1.017 nan 8.360 nan 0.000 0.409 26 G N 1.396 110.276 108.800 0.133 0.000 2.606 26 G HA2 0.307 4.267 3.960 -0.000 0.000 0.300 26 G HA3 0.307 4.267 3.960 -0.000 0.000 0.300 26 G C -1.243 173.692 174.900 0.058 0.000 1.360 26 G CA -0.898 44.136 45.100 -0.111 0.000 0.783 26 G HN 0.398 nan 8.290 nan 0.000 0.484 27 N N 0.215 118.891 118.700 -0.041 0.000 2.425 27 N HA 0.555 5.295 4.740 -0.000 0.000 0.268 27 N C 0.043 175.673 175.510 0.200 0.000 0.991 27 N CA -0.383 52.735 53.050 0.113 0.000 0.931 27 N CB 1.843 40.380 38.487 0.084 0.000 1.130 27 N HN 0.738 nan 8.380 nan 0.000 0.493 28 A N 2.691 125.703 122.820 0.321 0.000 2.331 28 A HA 0.457 4.777 4.320 -0.000 0.000 0.283 28 A C -0.578 177.121 177.584 0.193 0.000 1.142 28 A CA -0.334 51.854 52.037 0.252 0.000 0.812 28 A CB 0.185 19.277 19.000 0.154 0.000 1.074 28 A HN 0.559 nan 8.150 nan 0.000 0.497 29 L N 3.129 124.391 121.223 0.065 0.000 2.282 29 L HA 0.626 4.966 4.340 -0.000 0.000 0.288 29 L C -0.200 176.602 176.870 -0.113 0.000 1.033 29 L CA -0.002 54.797 54.840 -0.069 0.000 0.807 29 L CB 0.723 42.710 42.059 -0.120 0.000 1.209 29 L HN 0.769 nan 8.230 nan 0.000 0.423 30 Y N 0.882 120.981 120.300 -0.335 0.000 2.689 30 Y HA 0.653 5.203 4.550 0.000 0.000 0.333 30 Y C -1.220 174.435 175.900 -0.408 0.000 1.190 30 Y CA -1.209 56.632 58.100 -0.431 0.000 1.063 30 Y CB 1.686 40.102 38.460 -0.074 0.000 1.294 30 Y HN 0.425 nan 8.280 nan 0.000 0.466 31 N N 1.414 119.950 118.700 -0.272 0.000 2.229 31 N HA 0.451 5.191 4.740 -0.000 0.000 0.298 31 N C -1.718 173.969 175.510 0.295 0.000 1.114 31 N CA -0.452 52.534 53.050 -0.107 0.000 0.776 31 N CB 2.007 40.459 38.487 -0.059 0.000 1.501 31 N HN 1.004 nan 8.380 nan 0.000 0.474 38 F N 2.389 122.576 119.950 0.395 0.000 2.388 38 F HA 0.582 5.109 4.527 -0.000 0.000 0.358 38 F C 0.596 176.441 175.800 0.076 0.000 1.122 38 F CA -0.483 57.686 58.000 0.282 0.000 1.056 38 F CB 1.890 41.063 39.000 0.288 0.000 1.155 38 F HN 0.619 nan 8.300 nan 0.000 0.461 39 M N 3.539 123.097 119.600 -0.070 0.000 2.217 39 M HA 0.171 4.651 4.480 -0.000 0.000 0.354 39 M C -0.425 175.912 176.300 0.061 0.000 1.225 39 M CA 0.111 55.159 55.300 -0.420 0.000 1.137 39 M CB 0.698 32.540 32.600 -1.264 0.000 1.576 39 M HN 0.689 nan 8.290 nan 0.000 0.461 40 Y N 2.781 123.051 120.300 -0.050 0.000 2.559 40 Y HA 0.578 5.128 4.550 -0.000 0.000 0.279 40 Y C 0.727 176.683 175.900 0.092 0.000 1.117 40 Y CA -0.046 58.083 58.100 0.049 0.000 1.263 40 Y CB -0.108 38.405 38.460 0.087 0.000 1.230 40 Y HN 0.730 nan 8.280 nan 0.000 0.528 41 A N -1.365 121.573 122.820 0.196 0.000 2.586 41 A HA 0.601 4.921 4.320 -0.000 0.000 0.290 41 A C -2.469 175.213 177.584 0.165 0.000 1.086 41 A CA -0.574 51.562 52.037 0.166 0.000 0.665 41 A CB 1.222 20.285 19.000 0.105 0.000 1.279 41 A HN 0.004 nan 8.150 nan 0.000 0.423 42 Y N 0.177 120.494 120.300 0.029 0.000 2.433 42 Y HA 0.604 5.154 4.550 0.000 0.000 0.337 42 Y C -1.500 174.492 175.900 0.154 0.000 1.026 42 Y CA -0.959 57.170 58.100 0.048 0.000 1.037 42 Y CB 2.047 40.494 38.460 -0.022 0.000 1.245 42 Y HN 0.628 nan 8.280 nan 0.000 0.443 43 V N 6.070 125.821 119.914 -0.273 0.000 2.448 43 V HA 0.716 4.836 4.120 -0.000 0.000 0.295 43 V C -0.150 175.690 176.094 -0.423 0.000 1.025 43 V CA -0.258 61.937 62.300 -0.174 0.000 0.859 43 V CB 1.371 33.200 31.823 0.010 0.000 0.988 43 V HN 0.932 nan 8.190 nan 0.000 0.431 44 T N 1.746 116.161 114.554 -0.232 0.000 2.618 44 T HA 0.402 4.752 4.350 -0.000 0.000 0.293 44 T C 0.709 175.443 174.700 0.057 0.000 1.093 44 T CA 0.502 62.493 62.100 -0.181 0.000 1.061 44 T CB 1.981 70.660 68.868 -0.314 0.000 1.498 44 T HN 0.753 nan 8.240 nan 0.000 0.494 45 T N -0.878 113.724 114.554 0.081 0.000 3.044 45 T HA 0.385 4.735 4.350 -0.000 0.000 0.260 45 T C 0.205 175.028 174.700 0.204 0.000 1.019 45 T CA -0.318 61.870 62.100 0.147 0.000 0.921 45 T CB -0.370 68.527 68.868 0.048 0.000 1.053 45 T HN 0.723 nan 8.240 nan 0.000 0.533 46 K N 0.631 121.053 120.400 0.038 0.000 2.435 46 K HA 0.748 5.068 4.320 -0.000 0.000 0.251 46 K C -3.363 172.823 176.600 -0.690 0.000 0.954 46 K CA -2.342 53.774 56.287 -0.285 0.000 0.820 46 K CB 2.053 34.479 32.500 -0.123 0.000 1.292 46 K HN -0.180 nan 8.250 nan 0.000 0.436 47 P HA 0.155 nan 4.420 nan 0.000 0.277 47 P C 0.363 177.574 177.300 -0.148 0.000 1.271 47 P CA 0.452 63.168 63.100 -0.640 0.000 0.795 47 P CB 0.722 32.121 31.700 -0.503 0.000 1.101 48 G N -1.390 107.420 108.800 0.016 0.000 2.176 48 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.253 48 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.253 48 G C 0.254 175.182 174.900 0.048 0.000 0.979 48 G CA -0.191 44.932 45.100 0.038 0.000 0.641 48 G HN 0.389 nan 8.290 nan 0.000 0.530 49 M N 0.018 119.659 119.600 0.068 0.000 2.233 49 M HA 0.380 4.860 4.480 -0.000 0.000 0.350 49 M C 1.211 177.430 176.300 -0.135 0.000 1.176 49 M CA 0.200 55.383 55.300 -0.195 0.000 1.150 49 M CB 1.118 33.431 32.600 -0.479 0.000 1.530 49 M HN -0.011 nan 8.290 nan 0.000 0.459 50 K N 2.409 122.705 120.400 -0.173 0.000 2.399 50 K HA 0.174 4.494 4.320 -0.000 0.000 0.196 50 K C -0.203 176.441 176.600 0.073 0.000 1.117 50 K CA 0.738 57.036 56.287 0.018 0.000 0.965 50 K CB 0.683 33.271 32.500 0.147 0.000 0.983 50 K HN 0.762 nan 8.250 nan 0.000 0.531 51 Y N -1.675 118.538 120.300 -0.145 0.000 2.656 51 Y HA 0.566 5.116 4.550 0.000 0.000 0.334 51 Y C -0.670 175.073 175.900 -0.262 0.000 1.179 51 Y CA -2.012 55.990 58.100 -0.163 0.000 1.050 51 Y CB 0.943 39.345 38.460 -0.097 0.000 1.308 51 Y HN -0.233 nan 8.280 nan 0.000 0.456 52 V N -0.550 119.294 119.914 -0.117 0.000 2.864 52 V HA 0.700 4.820 4.120 -0.000 0.000 0.314 52 V C -0.978 175.136 176.094 0.033 0.000 1.073 52 V CA -1.355 60.805 62.300 -0.234 0.000 0.956 52 V CB 2.008 33.547 31.823 -0.473 0.000 1.023 52 V HN 0.718 nan 8.190 nan 0.000 0.435 53 K N 3.832 124.244 120.400 0.021 0.000 2.266 53 K HA 0.267 4.587 4.320 -0.000 0.000 0.274 53 K C -0.925 175.725 176.600 0.085 0.000 1.090 53 K CA -0.011 56.317 56.287 0.067 0.000 0.925 53 K CB 1.002 33.529 32.500 0.044 0.000 1.225 53 K HN 0.999 nan 8.250 nan 0.000 0.458 54 W N 5.606 126.807 121.300 -0.164 0.000 2.291 54 W HA 0.101 4.761 4.660 -0.000 0.000 0.312 54 W C -0.220 176.129 176.519 -0.284 0.000 1.061 54 W CA -0.793 56.407 57.345 -0.241 0.000 1.296 54 W CB 0.722 30.012 29.460 -0.284 0.000 1.223 54 W HN 0.628 nan 8.180 nan 0.000 0.421 55 E N 3.841 123.643 120.200 -0.664 0.000 2.892 55 E HA -0.190 4.160 4.350 -0.000 0.000 0.273 55 E C -0.711 175.392 176.600 -0.829 0.000 0.921 55 E CA 0.950 56.931 56.400 -0.698 0.000 0.968 55 E CB 0.210 29.462 29.700 -0.748 0.000 0.941 55 E HN 0.310 nan 8.360 nan 0.000 0.492 56 H N 0.813 119.637 119.070 -0.410 0.000 2.985 56 H HA 0.157 4.713 4.556 -0.000 0.000 0.360 56 H C -1.053 174.138 175.328 -0.228 0.000 1.221 56 H CA -1.487 54.358 56.048 -0.337 0.000 1.121 56 H CB 1.500 31.128 29.762 -0.223 0.000 1.854 56 H HN 0.656 nan 8.280 nan 0.000 0.551 57 D N 1.054 121.410 120.400 -0.073 0.000 2.339 57 D HA 0.376 5.016 4.640 -0.000 0.000 0.241 57 D C -0.520 175.713 176.300 -0.111 0.000 1.183 57 D CA -0.388 53.558 54.000 -0.090 0.000 0.859 57 D CB 0.715 41.457 40.800 -0.097 0.000 1.067 57 D HN 0.520 nan 8.370 nan 0.000 0.484 58 S N 0.334 115.997 115.700 -0.061 0.000 2.686 58 S HA 0.584 5.054 4.470 -0.000 0.000 0.273 58 S C 0.009 174.599 174.600 -0.017 0.000 1.060 58 S CA -0.696 57.491 58.200 -0.021 0.000 0.845 58 S CB 1.101 64.275 63.200 -0.043 0.000 1.086 58 S HN 0.527 nan 8.310 nan 0.000 0.461 59 G N 0.162 108.955 108.800 -0.011 0.000 2.694 59 G HA2 0.550 4.510 3.960 -0.000 0.000 0.212 59 G HA3 0.550 4.510 3.960 -0.000 0.000 0.212 59 G C -0.467 174.423 174.900 -0.017 0.000 2.030 59 G CA -0.042 45.044 45.100 -0.023 0.000 0.731 59 G HN 1.053 nan 8.290 nan 0.000 0.795 60 V N 1.305 121.200 119.914 -0.031 0.000 2.530 60 V HA 0.445 4.565 4.120 -0.000 0.000 0.282 60 V C -0.098 175.986 176.094 -0.017 0.000 1.048 60 V CA -0.397 61.876 62.300 -0.046 0.000 0.997 60 V CB 1.204 33.007 31.823 -0.034 0.000 0.987 60 V HN 0.194 nan 8.190 nan 0.000 0.477 61 V N 3.823 123.724 119.914 -0.022 0.000 2.513 61 V HA 0.373 4.493 4.120 -0.000 0.000 0.299 61 V C 0.323 176.444 176.094 0.044 0.000 1.035 61 V CA -0.457 61.858 62.300 0.024 0.000 0.889 61 V CB 2.201 34.053 31.823 0.047 0.000 0.988 61 V HN 0.944 nan 8.190 nan 0.000 0.440 62 T N 4.370 118.935 114.554 0.019 0.000 2.743 62 T HA 0.476 4.826 4.350 -0.000 0.000 0.293 62 T C -0.262 174.450 174.700 0.021 0.000 0.945 62 T CA -0.181 61.925 62.100 0.010 0.000 1.030 62 T CB 1.036 69.843 68.868 -0.102 0.000 0.912 62 T HN 0.368 nan 8.240 nan 0.000 0.483 63 V N 3.934 123.872 119.914 0.040 0.000 2.409 63 V HA 0.342 4.462 4.120 -0.000 0.000 0.291 63 V C 0.343 176.458 176.094 0.035 0.000 1.020 63 V CA -0.946 61.358 62.300 0.005 0.000 0.848 63 V CB 1.563 33.337 31.823 -0.083 0.000 0.990 63 V HN 0.846 nan 8.190 nan 0.000 0.430 64 E N 4.323 124.551 120.200 0.046 0.000 2.331 64 E HA 0.513 4.863 4.350 -0.000 0.000 0.272 64 E C -1.228 175.420 176.600 0.080 0.000 1.036 64 E CA -0.466 55.982 56.400 0.079 0.000 0.864 64 E CB 0.986 30.724 29.700 0.064 0.000 1.035 64 E HN 0.568 nan 8.360 nan 0.000 0.408 65 L N 3.246 124.530 121.223 0.102 0.000 2.334 65 L HA 0.384 4.724 4.340 -0.000 0.000 0.273 65 L C 0.150 177.150 176.870 0.217 0.000 1.013 65 L CA -0.858 54.077 54.840 0.158 0.000 0.816 65 L CB 1.654 43.793 42.059 0.134 0.000 1.278 65 L HN 0.579 nan 8.230 nan 0.000 0.431 66 E N 2.137 122.490 120.200 0.255 0.000 2.390 66 E HA 0.194 4.544 4.350 -0.000 0.000 0.261 66 E C -2.280 174.476 176.600 0.259 0.000 1.076 66 E CA -1.728 54.810 56.400 0.230 0.000 0.905 66 E CB 0.269 30.108 29.700 0.233 0.000 0.984 66 E HN 0.308 nan 8.360 nan 0.000 0.427 67 P HA -0.006 nan 4.420 nan 0.000 0.265 67 P C -2.360 174.941 177.300 0.002 0.000 1.187 67 P CA -0.604 62.565 63.100 0.115 0.000 0.766 67 P CB -0.110 31.641 31.700 0.085 0.000 0.820 68 P HA 0.074 nan 4.420 nan 0.000 0.276 68 P C -0.660 176.565 177.300 -0.126 0.000 1.244 68 P CA -0.385 62.447 63.100 -0.447 0.000 0.801 68 P CB 0.702 31.826 31.700 -0.960 0.000 1.006 69 C N 4.376 123.615 119.300 -0.102 0.000 2.256 69 C HA 0.444 4.904 4.460 -0.000 0.000 0.333 69 C C 0.872 175.887 174.990 0.041 0.000 1.183 69 C CA -0.731 58.287 59.018 0.001 0.000 1.692 69 C CB -1.590 26.143 27.740 -0.011 0.000 2.274 69 C HN 0.642 nan 8.230 nan 0.000 0.509 70 R N 4.804 125.298 120.500 -0.010 0.000 2.390 70 R HA 0.689 5.029 4.340 -0.000 0.000 0.291 70 R C -0.845 175.434 176.300 -0.035 0.000 1.070 70 R CA -0.199 55.759 56.100 -0.236 0.000 1.014 70 R CB 0.418 30.535 30.300 -0.305 0.000 1.007 70 R HN 0.779 nan 8.270 nan 0.000 0.466 71 F N -0.736 119.022 119.950 -0.320 0.000 2.615 71 F HA 0.491 5.018 4.527 -0.000 0.000 0.312 71 F C -1.369 174.315 175.800 -0.194 0.000 1.119 71 F CA -1.609 56.274 58.000 -0.196 0.000 0.979 71 F CB 1.134 40.052 39.000 -0.136 0.000 1.266 71 F HN 0.166 nan 8.300 nan 0.000 0.444 72 V N 4.572 124.427 119.914 -0.098 0.000 2.583 72 V HA 0.458 4.578 4.120 -0.000 0.000 0.287 72 V C 0.335 176.397 176.094 -0.053 0.000 1.051 72 V CA -0.510 61.703 62.300 -0.145 0.000 1.010 72 V CB 1.354 33.131 31.823 -0.077 0.000 0.988 72 V HN 0.772 nan 8.190 nan 0.000 0.478 73 I N 0.462 120.966 120.570 -0.110 0.000 2.646 73 I HA 0.672 4.842 4.170 -0.000 0.000 0.299 73 I C -0.641 175.453 176.117 -0.038 0.000 1.036 73 I CA -0.906 60.379 61.300 -0.025 0.000 1.074 73 I CB 2.029 40.024 38.000 -0.008 0.000 1.258 73 I HN 0.312 nan 8.210 nan 0.000 0.430 74 D N 3.489 123.881 120.400 -0.014 0.000 2.382 74 D HA 0.422 5.062 4.640 -0.000 0.000 0.245 74 D C 0.119 176.407 176.300 -0.020 0.000 1.120 74 D CA 0.452 54.442 54.000 -0.018 0.000 0.890 74 D CB 1.628 42.423 40.800 -0.009 0.000 1.201 74 D HN 0.861 nan 8.370 nan 0.000 0.433 75 T N -1.761 112.780 114.554 -0.022 0.000 2.841 75 T HA 0.478 4.828 4.350 -0.000 0.000 0.296 75 T C -2.263 172.428 174.700 -0.015 0.000 1.166 75 T CA -1.571 60.517 62.100 -0.019 0.000 1.007 75 T CB 1.694 70.546 68.868 -0.026 0.000 1.253 75 T HN -0.104 nan 8.240 nan 0.000 0.511 76 P HA 0.004 nan 4.420 nan 0.000 0.221 76 P C 1.331 178.625 177.300 -0.010 0.000 1.145 76 P CA 1.205 64.299 63.100 -0.009 0.000 0.795 76 P CB -0.137 31.559 31.700 -0.007 0.000 0.775 77 T N -4.898 109.648 114.554 -0.013 0.000 3.107 77 T HA 0.493 4.843 4.350 -0.000 0.000 0.249 77 T C 0.877 175.568 174.700 -0.015 0.000 1.096 77 T CA 0.130 62.222 62.100 -0.013 0.000 1.012 77 T CB -0.299 68.561 68.868 -0.012 0.000 0.977 77 T HN 0.283 nan 8.240 nan 0.000 0.527 78 G N 1.930 110.719 108.800 -0.018 0.000 2.384 78 G HA2 0.141 4.101 3.960 -0.000 0.000 0.668 78 G HA3 0.141 4.101 3.960 -0.000 0.000 0.668 78 G C -3.194 171.689 174.900 -0.028 0.000 1.280 78 G CA -0.838 44.250 45.100 -0.020 0.000 0.992 78 G HN 0.239 nan 8.290 nan 0.000 0.512 79 P HA 0.274 nan 4.420 nan 0.000 0.271 79 P C -0.707 176.556 177.300 -0.061 0.000 1.216 79 P CA 0.417 63.490 63.100 -0.045 0.000 0.776 79 P CB 0.871 32.546 31.700 -0.041 0.000 0.881 80 Q N 1.727 121.473 119.800 -0.090 0.000 2.356 80 Q HA 0.513 4.853 4.340 -0.000 0.000 0.270 80 Q C -0.437 175.443 176.000 -0.199 0.000 1.058 80 Q CA -0.864 54.870 55.803 -0.114 0.000 0.802 80 Q CB 2.241 30.919 28.738 -0.100 0.000 1.303 80 Q HN 0.433 nan 8.270 nan 0.000 0.444 81 I N 2.858 123.298 120.570 -0.217 0.000 2.342 81 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 81 I C -0.035 175.774 176.117 -0.513 0.000 1.010 81 I CA -0.511 60.557 61.300 -0.387 0.000 1.308 81 I CB 0.444 38.245 38.000 -0.331 0.000 1.400 81 I HN 0.213 nan 8.210 nan 0.000 0.488 82 K N 5.672 125.562 120.400 -0.850 0.000 2.221 82 K HA 0.542 4.862 4.320 -0.000 0.000 0.243 82 K C -1.263 174.763 176.600 -0.955 0.000 0.968 82 K CA -0.841 54.941 56.287 -0.841 0.000 0.846 82 K CB 1.784 33.594 32.500 -1.150 0.000 1.141 82 K HN 0.317 nan 8.250 nan 0.000 0.434 83 Y N 0.832 120.987 120.300 -0.241 0.000 2.326 83 Y HA 0.312 4.862 4.550 0.000 0.000 0.329 83 Y C -0.359 175.525 175.900 -0.028 0.000 0.973 83 Y CA -1.084 56.933 58.100 -0.137 0.000 1.162 83 Y CB 1.618 40.005 38.460 -0.122 0.000 1.147 83 Y HN 0.305 nan 8.280 nan 0.000 0.456 84 L N 5.001 126.292 121.223 0.113 0.000 2.272 84 L HA 0.544 4.884 4.340 -0.000 0.000 0.289 84 L C -1.876 174.877 176.870 -0.196 0.000 1.032 84 L CA -0.867 53.977 54.840 0.007 0.000 0.810 84 L CB 0.037 42.035 42.059 -0.103 0.000 1.205 84 L HN 0.434 nan 8.230 nan 0.000 0.422 85 Y N 5.227 125.482 120.300 -0.074 0.000 2.328 85 Y HA 0.484 5.034 4.550 -0.000 0.000 0.336 85 Y C -0.399 175.462 175.900 -0.066 0.000 0.960 85 Y CA -0.399 57.699 58.100 -0.003 0.000 1.134 85 Y CB 1.118 39.670 38.460 0.154 0.000 1.166 85 Y HN 0.460 nan 8.280 nan 0.000 0.464 86 F N 2.557 122.639 119.950 0.220 0.000 2.389 86 F HA 0.407 4.934 4.527 -0.000 0.000 0.337 86 F C 0.580 176.464 175.800 0.140 0.000 1.112 86 F CA -1.034 57.056 58.000 0.149 0.000 1.192 86 F CB 0.833 39.883 39.000 0.082 0.000 1.185 86 F HN 0.266 nan 8.300 nan 0.000 0.552 87 V N 0.629 120.726 119.914 0.305 0.000 2.924 87 V HA 0.180 4.300 4.120 -0.000 0.000 0.305 87 V C 0.138 176.321 176.094 0.149 0.000 1.073 87 V CA -1.414 60.990 62.300 0.174 0.000 1.098 87 V CB 0.782 32.666 31.823 0.102 0.000 1.000 87 V HN 0.804 nan 8.190 nan 0.000 0.484 88 K N 3.328 123.793 120.400 0.108 0.000 2.511 88 K HA -0.028 4.292 4.320 -0.000 0.000 0.280 88 K C 0.723 177.356 176.600 0.055 0.000 1.008 88 K CA 1.404 57.739 56.287 0.081 0.000 1.050 88 K CB -0.702 31.837 32.500 0.066 0.000 0.889 88 K HN 1.030 nan 8.250 nan 0.000 0.484 89 N N 0.678 119.397 118.700 0.033 0.000 2.878 89 N HA -0.232 4.508 4.740 -0.000 0.000 0.247 89 N C -0.619 174.877 175.510 -0.022 0.000 1.021 89 N CA 0.293 53.346 53.050 0.005 0.000 0.873 89 N CB -0.871 37.624 38.487 0.013 0.000 1.128 89 N HN 0.381 nan 8.380 nan 0.000 0.571 90 L N 2.152 123.359 121.223 -0.027 0.000 2.485 90 L HA 0.146 4.486 4.340 -0.000 0.000 0.275 90 L C 0.676 177.457 176.870 -0.147 0.000 1.207 90 L CA 0.000 54.791 54.840 -0.083 0.000 0.855 90 L CB 0.463 42.484 42.059 -0.064 0.000 1.114 90 L HN 0.193 nan 8.230 nan 0.000 0.485 91 N N 2.395 120.992 118.700 -0.173 0.000 2.413 91 N HA 0.131 4.871 4.740 -0.000 0.000 0.266 91 N C 0.330 175.717 175.510 -0.205 0.000 1.238 91 N CA -0.348 52.602 53.050 -0.166 0.000 0.972 91 N CB 0.133 38.538 38.487 -0.136 0.000 1.210 91 N HN 0.515 nan 8.380 nan 0.000 0.547 92 N N -0.461 118.137 118.700 -0.170 0.000 2.244 92 N HA -0.076 4.664 4.740 -0.000 0.000 0.183 92 N C 1.361 176.779 175.510 -0.153 0.000 1.016 92 N CA 0.379 53.326 53.050 -0.171 0.000 0.866 92 N CB -0.474 37.937 38.487 -0.126 0.000 0.980 92 N HN 0.539 nan 8.380 nan 0.000 0.430 93 L N 1.384 122.523 121.223 -0.139 0.000 2.012 93 L HA -0.103 4.237 4.340 -0.000 0.000 0.210 93 L C 2.097 178.880 176.870 -0.145 0.000 1.073 93 L CA 1.673 56.442 54.840 -0.118 0.000 0.748 93 L CB -0.160 41.835 42.059 -0.108 0.000 0.891 93 L HN 0.024 nan 8.230 nan 0.000 0.431 94 R N -1.265 119.086 120.500 -0.248 0.000 2.093 94 R HA -0.010 4.330 4.340 -0.000 0.000 0.224 94 R C 2.322 178.503 176.300 -0.199 0.000 1.101 94 R CA 1.001 56.872 56.100 -0.382 0.000 0.979 94 R CB -0.256 29.556 30.300 -0.813 0.000 0.877 94 R HN 0.320 nan 8.270 nan 0.000 0.441 95 R N -0.011 120.351 120.500 -0.230 0.000 2.103 95 R HA -0.126 4.214 4.340 -0.000 0.000 0.242 95 R C 2.368 178.652 176.300 -0.026 0.000 1.142 95 R CA 1.580 57.529 56.100 -0.253 0.000 0.960 95 R CB -0.594 29.337 30.300 -0.615 0.000 0.858 95 R HN 0.331 nan 8.270 nan 0.000 0.439 96 G N 0.431 109.196 108.800 -0.058 0.000 2.408 96 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 96 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 96 G C 1.542 176.477 174.900 0.059 0.000 1.150 96 G CA 0.679 45.779 45.100 0.000 0.000 0.776 96 G HN 0.415 nan 8.290 nan 0.000 0.542 97 A N 0.183 123.042 122.820 0.064 0.000 1.902 97 A HA 0.078 4.398 4.320 -0.000 0.000 0.217 97 A C 2.600 180.303 177.584 0.198 0.000 1.181 97 A CA 1.777 53.890 52.037 0.127 0.000 0.623 97 A CB -0.608 18.479 19.000 0.145 0.000 0.818 97 A HN 0.240 nan 8.150 nan 0.000 0.443 98 V N 0.074 120.129 119.914 0.236 0.000 2.295 98 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 98 V C 2.583 178.806 176.094 0.215 0.000 1.049 98 V CA 2.012 64.476 62.300 0.273 0.000 1.024 98 V CB -0.771 31.284 31.823 0.387 0.000 0.648 98 V HN 0.578 nan 8.190 nan 0.000 0.447 99 L N 0.309 121.651 121.223 0.198 0.000 2.042 99 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 99 L C 2.637 179.543 176.870 0.060 0.000 1.076 99 L CA 1.842 56.741 54.840 0.097 0.000 0.749 99 L CB -1.159 40.956 42.059 0.093 0.000 0.893 99 L HN 0.481 nan 8.230 nan 0.000 0.432 100 G N -1.257 107.594 108.800 0.085 0.000 2.418 100 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.217 100 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.217 100 G C 1.498 176.445 174.900 0.077 0.000 1.158 100 G CA 0.782 45.921 45.100 0.064 0.000 0.771 100 G HN 0.356 nan 8.290 nan 0.000 0.545 101 Y N 1.100 121.415 120.300 0.026 0.000 2.181 101 Y HA -0.057 4.493 4.550 0.000 0.000 0.288 101 Y C 2.624 178.529 175.900 0.008 0.000 1.146 101 Y CA 1.444 59.557 58.100 0.023 0.000 1.164 101 Y CB -0.071 38.412 38.460 0.039 0.000 0.982 101 Y HN 0.171 nan 8.280 nan 0.000 0.515 102 I N -0.378 120.295 120.570 0.171 0.000 2.252 102 I HA -0.256 3.914 4.170 -0.000 0.000 0.245 102 I C 2.660 178.752 176.117 -0.041 0.000 1.102 102 I CA 1.313 62.649 61.300 0.060 0.000 1.385 102 I CB -1.015 36.974 38.000 -0.018 0.000 1.064 102 I HN 0.370 nan 8.210 nan 0.000 0.414 103 G N 0.695 109.463 108.800 -0.054 0.000 2.440 103 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.218 103 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.218 103 G C 1.859 176.715 174.900 -0.073 0.000 1.154 103 G CA 0.892 45.956 45.100 -0.061 0.000 0.767 103 G HN 0.496 nan 8.290 nan 0.000 0.552 104 A N 0.018 122.769 122.820 -0.114 0.000 1.933 104 A HA 0.028 4.348 4.320 -0.000 0.000 0.218 104 A C 2.529 180.009 177.584 -0.173 0.000 1.175 104 A CA 2.404 54.349 52.037 -0.153 0.000 0.628 104 A CB -0.697 18.173 19.000 -0.217 0.000 0.814 104 A HN 0.317 nan 8.150 nan 0.000 0.444 105 T N -0.624 113.805 114.554 -0.209 0.000 2.809 105 T HA -0.061 4.289 4.350 -0.000 0.000 0.260 105 T C 1.889 176.558 174.700 -0.052 0.000 1.039 105 T CA 1.369 63.381 62.100 -0.146 0.000 1.141 105 T CB -0.398 68.393 68.868 -0.128 0.000 0.869 105 T HN 0.127 nan 8.240 nan 0.000 0.437 106 V N 3.114 123.016 119.914 -0.019 0.000 2.332 106 V HA -0.230 3.890 4.120 -0.000 0.000 0.248 106 V C 2.673 178.766 176.094 -0.001 0.000 1.055 106 V CA 1.991 64.303 62.300 0.020 0.000 1.038 106 V CB -0.781 31.076 31.823 0.055 0.000 0.651 106 V HN 0.558 nan 8.190 nan 0.000 0.450 107 R N 0.548 121.035 120.500 -0.021 0.000 2.193 107 R HA -0.086 4.254 4.340 -0.000 0.000 0.229 107 R C 1.890 178.178 176.300 -0.020 0.000 1.110 107 R CA 1.500 57.588 56.100 -0.020 0.000 0.988 107 R CB -0.527 29.756 30.300 -0.028 0.000 0.871 107 R HN 0.428 nan 8.270 nan 0.000 0.458 108 L N 1.136 122.344 121.223 -0.026 0.000 2.509 108 L HA 0.039 4.379 4.340 -0.000 0.000 0.222 108 L C 1.178 178.040 176.870 -0.013 0.000 1.123 108 L CA 0.201 55.027 54.840 -0.023 0.000 0.856 108 L CB -0.212 41.827 42.059 -0.033 0.000 0.985 108 L HN 0.380 nan 8.230 nan 0.000 0.456 109 Q N 0.000 119.795 119.800 -0.008 0.000 2.315 109 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 109 Q CA 0.000 55.801 55.803 -0.004 0.000 1.022 109 Q CB 0.000 28.738 28.738 -0.000 0.000 1.108 109 Q HN 0.000 nan 8.270 nan 0.000 0.481