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 1a14_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQSGAE LVKPGASVRM ScKASGYTFT NYNMYWVKQS PGQGLEWIGI DATA SEQUENCE FPGNGDTSYN QKFKDKATLT ADKSSNTAYM QLTSEDSAVY YcARSGGSYF DATA SEQUENCE DYWGQGTTVT V 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.920 176.000 -0.134 0.000 1.003 1 Q CA 0.000 55.748 55.803 -0.092 0.000 1.022 1 Q CB 0.000 28.672 28.738 -0.111 0.000 1.108 2 V N -0.101 119.638 119.914 -0.292 0.000 2.686 2 V HA 0.190 nan 4.120 nan 0.000 0.295 2 V C -0.952 174.972 176.094 -0.283 0.000 1.057 2 V CA -0.260 61.862 62.300 -0.297 0.000 1.012 2 V CB 0.572 32.006 31.823 -0.648 0.000 1.006 2 V HN 0.146 8.077 8.190 -0.432 0.000 0.477 3 Q N 3.630 123.374 119.800 -0.094 0.000 2.340 3 Q HA 0.357 nan 4.340 nan 0.000 0.276 3 Q C -1.908 174.107 176.000 0.025 0.000 1.048 3 Q CA -0.890 54.884 55.803 -0.048 0.000 0.832 3 Q CB 4.345 33.057 28.738 -0.043 0.000 1.373 3 Q HN 0.487 8.763 8.270 0.010 0.000 0.409 4 L N 2.419 123.670 121.223 0.047 0.000 2.433 4 L HA 0.207 nan 4.340 nan 0.000 0.256 4 L C -1.189 175.716 176.870 0.058 0.000 1.063 4 L CA -0.770 54.107 54.840 0.062 0.000 0.922 4 L CB 0.536 42.647 42.059 0.087 0.000 1.238 4 L HN 0.463 8.722 8.230 0.048 0.000 0.466 5 Q N 3.698 123.516 119.800 0.030 0.000 2.381 5 Q HA 0.019 nan 4.340 nan 0.000 0.243 5 Q C -0.658 175.377 176.000 0.059 0.000 1.154 5 Q CA -0.777 55.049 55.803 0.037 0.000 0.899 5 Q CB -1.024 27.721 28.738 0.011 0.000 1.396 5 Q HN 0.248 8.521 8.270 0.005 0.000 0.485 6 Q N 4.772 124.628 119.800 0.094 0.000 2.316 6 Q HA 0.331 nan 4.340 nan 0.000 0.215 6 Q C -0.527 175.543 176.000 0.116 0.000 1.020 6 Q CA -0.625 55.260 55.803 0.136 0.000 0.970 6 Q CB 1.583 30.423 28.738 0.169 0.000 1.187 6 Q HN 0.039 8.367 8.270 0.096 0.000 0.546 7 S N -0.282 115.499 115.700 0.135 0.000 2.646 7 S HA 0.207 nan 4.470 nan 0.000 0.273 7 S C -0.248 174.398 174.600 0.077 0.000 1.168 7 S CA -0.546 57.713 58.200 0.098 0.000 1.013 7 S CB 1.563 64.822 63.200 0.099 0.000 1.098 7 S HN -0.101 8.315 8.310 0.177 0.000 0.544 8 G N -1.073 107.761 108.800 0.057 0.000 2.502 8 G HA2 0.162 nan 3.960 nan 0.000 0.305 8 G HA3 0.162 nan 3.960 nan 0.000 0.305 8 G C -0.725 174.200 174.900 0.043 0.000 1.190 8 G CA -1.201 43.925 45.100 0.045 0.000 0.933 8 G HN -0.058 8.263 8.290 0.051 0.000 0.503 9 A N 0.655 123.497 122.820 0.037 0.000 2.521 9 A HA 0.057 nan 4.320 nan 0.000 0.237 9 A C -0.466 177.135 177.584 0.028 0.000 1.087 9 A CA 0.016 52.075 52.037 0.036 0.000 0.777 9 A CB 0.634 19.652 19.000 0.031 0.000 1.035 9 A HN -0.023 8.146 8.150 0.033 0.000 0.510 10 E N -1.509 118.709 120.200 0.030 0.000 2.292 10 E HA 0.369 nan 4.350 nan 0.000 0.272 10 E C -1.760 174.852 176.600 0.019 0.000 0.881 10 E CA -1.185 55.225 56.400 0.016 0.000 0.754 10 E CB 3.428 33.130 29.700 0.004 0.000 1.201 10 E HN 0.244 8.629 8.360 0.041 0.000 0.425 11 L N 1.059 122.289 121.223 0.011 0.000 2.362 11 L HA 0.901 nan 4.340 nan 0.000 0.275 11 L C -1.234 175.639 176.870 0.005 0.000 0.998 11 L CA -0.893 53.954 54.840 0.012 0.000 0.820 11 L CB 1.607 43.672 42.059 0.011 0.000 1.270 11 L HN 0.226 8.459 8.230 0.005 0.000 0.415 12 V N 2.687 122.605 119.914 0.006 0.000 3.279 12 V HA 0.220 nan 4.120 nan 0.000 0.281 12 V C -1.939 174.156 176.094 0.002 0.000 1.601 12 V CA -0.649 61.651 62.300 -0.001 0.000 1.044 12 V CB 4.112 35.930 31.823 -0.009 0.000 1.205 12 V HN 0.435 8.632 8.190 0.012 0.000 0.464 13 K N 2.771 123.170 120.400 -0.002 0.000 2.109 13 K HA 0.601 nan 4.320 nan 0.000 0.243 13 K C -2.152 174.446 176.600 -0.003 0.000 1.006 13 K CA -2.750 53.537 56.287 -0.001 0.000 0.917 13 K CB 0.269 32.767 32.500 -0.003 0.000 1.081 13 K HN 0.119 8.365 8.250 -0.006 0.000 0.468 14 P HA -0.238 nan 4.420 nan 0.000 0.271 14 P C 0.254 177.549 177.300 -0.009 0.000 1.238 14 P CA 0.693 63.791 63.100 -0.002 0.000 0.794 14 P CB 0.278 31.978 31.700 -0.000 0.000 0.959 15 G N -2.167 106.626 108.800 -0.011 0.000 2.270 15 G HA2 -0.527 nan 3.960 nan 0.000 0.268 15 G HA3 -0.527 nan 3.960 nan 0.000 0.268 15 G C -0.324 174.562 174.900 -0.023 0.000 0.982 15 G CA 0.268 45.358 45.100 -0.017 0.000 0.628 15 G HN 0.195 8.480 8.290 -0.009 0.000 0.544 16 A N -0.509 122.296 122.820 -0.024 0.000 2.398 16 A HA 0.031 nan 4.320 nan 0.000 0.264 16 A C -1.634 175.924 177.584 -0.043 0.000 1.564 16 A CA 0.010 52.028 52.037 -0.031 0.000 0.828 16 A CB 0.804 19.787 19.000 -0.029 0.000 1.444 16 A HN -0.560 7.455 8.150 -0.019 0.124 0.565 17 S N -2.835 112.833 115.700 -0.053 0.000 2.461 17 S HA 0.052 nan 4.470 nan 0.000 0.245 17 S C -1.934 172.614 174.600 -0.086 0.000 1.039 17 S CA -0.122 58.035 58.200 -0.073 0.000 1.077 17 S CB 1.425 64.580 63.200 -0.074 0.000 1.171 17 S HN -0.157 8.123 8.310 -0.050 0.000 0.433 18 V N 2.426 122.280 119.914 -0.101 0.000 2.785 18 V HA 0.155 nan 4.120 nan 0.000 0.300 18 V C -1.935 174.072 176.094 -0.145 0.000 1.062 18 V CA -1.424 60.811 62.300 -0.109 0.000 1.029 18 V CB 2.051 33.812 31.823 -0.104 0.000 1.024 18 V HN -0.040 8.087 8.190 -0.105 0.000 0.477 19 R N 4.750 125.167 120.500 -0.139 0.000 2.545 19 R HA 0.286 nan 4.340 nan 0.000 0.289 19 R C -0.391 175.836 176.300 -0.122 0.000 1.327 19 R CA -1.037 54.963 56.100 -0.166 0.000 1.040 19 R CB 0.667 30.852 30.300 -0.192 0.000 1.176 19 R HN 0.147 8.350 8.270 -0.113 0.000 0.518 20 M N 5.274 124.801 119.600 -0.122 0.000 2.198 20 M HA 0.099 nan 4.480 nan 0.000 0.315 20 M C -0.955 175.456 176.300 0.185 0.000 1.134 20 M CA 0.939 56.239 55.300 -0.001 0.000 1.171 20 M CB 1.468 34.049 32.600 -0.032 0.000 1.413 20 M HN 0.324 8.489 8.290 -0.209 0.000 0.467 21 S N -1.510 114.361 115.700 0.285 0.000 2.568 21 S HA 0.736 nan 4.470 nan 0.000 0.293 21 S C -1.790 173.015 174.600 0.341 0.000 1.089 21 S CA -1.800 56.619 58.200 0.366 0.000 0.945 21 S CB 3.074 66.471 63.200 0.328 0.000 1.077 21 S HN -0.186 8.261 8.310 0.229 0.000 0.485 22 c N 1.699 120.443 118.600 0.240 0.000 2.679 22 c HA 0.283 nan 4.570 nan 0.000 0.354 22 c C -2.186 171.891 174.090 -0.022 0.000 1.067 22 c CA -0.684 55.726 56.329 0.135 0.000 1.317 22 c CB 1.661 44.201 42.510 0.050 0.000 1.843 22 c HN 0.660 8.949 8.230 0.097 0.000 0.459 23 K N 8.376 128.746 120.400 -0.050 0.000 2.248 23 K HA 0.531 nan 4.320 nan 0.000 0.281 23 K C -1.603 174.913 176.600 -0.139 0.000 1.054 23 K CA -1.204 54.995 56.287 -0.146 0.000 0.903 23 K CB 1.963 34.394 32.500 -0.115 0.000 1.077 23 K HN 0.775 8.893 8.250 -0.002 0.131 0.474 24 A N 7.322 129.990 122.820 -0.253 0.000 2.322 24 A HA 0.590 nan 4.320 nan 0.000 0.269 24 A C -1.520 175.894 177.584 -0.284 0.000 1.094 24 A CA -0.217 51.682 52.037 -0.229 0.000 0.807 24 A CB 0.732 19.544 19.000 -0.313 0.000 1.047 24 A HN 0.768 8.662 8.150 -0.427 0.000 0.487 25 S N -0.266 115.283 115.700 -0.251 0.000 2.606 25 S HA 0.015 nan 4.470 nan 0.000 0.290 25 S C -0.612 173.940 174.600 -0.081 0.000 1.103 25 S CA -0.064 58.023 58.200 -0.188 0.000 0.870 25 S CB 1.865 64.996 63.200 -0.116 0.000 1.077 25 S HN 0.104 8.312 8.310 -0.170 0.000 0.448 26 G N 2.101 110.862 108.800 -0.066 0.000 2.157 26 G HA2 -0.336 nan 3.960 nan 0.000 0.239 26 G HA3 -0.336 nan 3.960 nan 0.000 0.239 26 G C -2.443 172.542 174.900 0.140 0.000 0.982 26 G CA 0.833 45.944 45.100 0.019 0.000 0.650 26 G HN 0.436 8.666 8.290 -0.101 0.000 0.527 27 Y N -6.638 113.636 120.300 -0.044 0.000 2.741 27 Y HA 0.148 nan 4.550 nan 0.000 0.339 27 Y C -2.057 173.883 175.900 0.068 0.000 1.226 27 Y CA -2.554 55.539 58.100 -0.012 0.000 1.072 27 Y CB -0.105 38.268 38.460 -0.144 0.000 1.331 27 Y HN -0.780 7.358 8.280 -0.167 0.041 0.453 28 T N 3.925 118.659 114.554 0.300 0.000 2.848 28 T HA 0.133 nan 4.350 nan 0.000 0.283 28 T C 0.508 175.405 174.700 0.329 0.000 0.919 28 T CA 0.216 62.456 62.100 0.233 0.000 1.071 28 T CB -1.313 67.712 68.868 0.261 0.000 0.912 28 T HN 0.186 8.708 8.240 0.469 0.000 0.570 29 F N 7.726 127.574 119.950 -0.169 0.000 2.141 29 F HA -0.437 nan 4.527 nan 0.000 0.300 29 F C 1.016 176.921 175.800 0.175 0.000 1.079 29 F CA 3.409 61.350 58.000 -0.098 0.000 1.264 29 F CB 0.121 39.012 39.000 -0.181 0.000 1.011 29 F HN -0.116 8.167 8.300 -0.028 0.000 0.487 30 T N -0.590 114.061 114.554 0.162 0.000 2.962 30 T HA -0.286 nan 4.350 nan 0.000 0.270 30 T C 0.902 175.632 174.700 0.050 0.000 1.088 30 T CA 3.214 65.344 62.100 0.050 0.000 1.127 30 T CB -0.564 68.361 68.868 0.094 0.000 0.883 30 T HN 0.146 8.507 8.240 0.241 0.024 0.493 31 N N -0.768 118.034 118.700 0.171 0.000 2.276 31 N HA -0.000 nan 4.740 nan 0.000 0.212 31 N C -1.518 173.903 175.510 -0.148 0.000 1.127 31 N CA 0.289 53.365 53.050 0.043 0.000 0.834 31 N CB 0.805 39.304 38.487 0.020 0.000 1.014 31 N HN -0.226 8.187 8.380 0.311 0.154 0.491 32 Y N -3.639 116.644 120.300 -0.029 0.000 2.534 32 Y HA -0.006 nan 4.550 nan 0.000 0.345 32 Y C -1.684 174.075 175.900 -0.234 0.000 1.031 32 Y CA -0.792 57.234 58.100 -0.124 0.000 1.022 32 Y CB 3.017 41.390 38.460 -0.146 0.000 1.292 32 Y HN -0.940 7.373 8.280 0.157 0.061 0.459 33 N N 1.713 120.302 118.700 -0.185 0.000 2.442 33 N HA 0.075 nan 4.740 nan 0.000 0.265 33 N C -1.571 173.563 175.510 -0.628 0.000 1.138 33 N CA 0.234 53.046 53.050 -0.397 0.000 0.956 33 N CB 0.669 38.834 38.487 -0.536 0.000 1.067 33 N HN -0.007 8.268 8.380 -0.174 0.000 0.474 34 M N 6.653 126.018 119.600 -0.392 0.000 2.063 34 M HA 0.236 nan 4.480 nan 0.000 0.348 34 M C -1.851 174.235 176.300 -0.356 0.000 1.180 34 M CA -1.450 53.623 55.300 -0.378 0.000 1.059 34 M CB 0.942 33.476 32.600 -0.111 0.000 1.544 34 M HN 0.368 8.537 8.290 -0.201 0.000 0.447 35 Y N 5.531 125.630 120.300 -0.336 0.000 2.432 35 Y HA 0.577 nan 4.550 nan 0.000 0.322 35 Y C -0.394 175.308 175.900 -0.331 0.000 1.246 35 Y CA -1.387 56.591 58.100 -0.203 0.000 1.268 35 Y CB 2.221 40.439 38.460 -0.403 0.000 1.276 35 Y HN 0.681 8.562 8.280 -0.665 0.000 0.499 36 W N -2.492 118.870 121.300 0.102 0.000 2.756 36 W HA 0.266 nan 4.660 nan 0.000 0.333 36 W C -1.670 174.876 176.519 0.043 0.000 1.025 36 W CA -0.531 56.852 57.345 0.063 0.000 1.246 36 W CB 2.257 31.727 29.460 0.016 0.000 1.358 36 W HN 0.186 8.531 8.180 0.275 0.000 0.444 37 V N 3.640 123.796 119.914 0.403 0.000 2.850 37 V HA 0.686 nan 4.120 nan 0.000 0.315 37 V C -1.771 174.501 176.094 0.297 0.000 1.064 37 V CA -2.318 60.200 62.300 0.363 0.000 0.979 37 V CB 2.546 34.672 31.823 0.503 0.000 1.039 37 V HN 0.727 9.182 8.190 0.441 0.000 0.452 38 K N 2.216 122.687 120.400 0.118 0.000 2.575 38 K HA 0.398 nan 4.320 nan 0.000 0.236 38 K C -1.790 174.805 176.600 -0.008 0.000 0.976 38 K CA -1.389 54.821 56.287 -0.128 0.000 0.985 38 K CB 1.947 34.333 32.500 -0.191 0.000 1.198 38 K HN 0.909 9.129 8.250 0.131 0.108 0.464 39 Q N 9.175 129.001 119.800 0.043 0.000 2.361 39 Q HA 0.077 nan 4.340 nan 0.000 0.250 39 Q C -2.005 173.994 176.000 -0.001 0.000 1.023 39 Q CA -0.644 55.227 55.803 0.113 0.000 0.915 39 Q CB 0.672 29.581 28.738 0.285 0.000 1.238 39 Q HN -0.123 8.163 8.270 0.027 0.000 0.451 40 S N 6.796 122.514 115.700 0.030 0.000 2.437 40 S HA 0.534 nan 4.470 nan 0.000 0.305 40 S C -2.338 172.287 174.600 0.043 0.000 1.109 40 S CA -4.137 54.079 58.200 0.026 0.000 1.099 40 S CB 1.083 64.323 63.200 0.067 0.000 1.004 40 S HN 0.049 8.400 8.310 0.070 0.000 0.475 41 P HA -0.041 nan 4.420 nan 0.000 0.267 41 P C -0.469 176.853 177.300 0.037 0.000 1.328 41 P CA 0.242 63.362 63.100 0.033 0.000 0.990 41 P CB -1.135 30.581 31.700 0.027 0.000 1.168 42 G N 4.954 113.778 108.800 0.040 0.000 2.545 42 G HA2 -0.195 nan 3.960 nan 0.000 0.195 42 G HA3 -0.195 nan 3.960 nan 0.000 0.195 42 G C 0.058 174.988 174.900 0.050 0.000 1.009 42 G CA 0.068 45.192 45.100 0.040 0.000 0.703 42 G HN 0.098 8.412 8.290 0.041 0.000 0.479 43 Q N 0.824 120.663 119.800 0.065 0.000 2.171 43 Q HA 0.259 nan 4.340 nan 0.000 0.218 43 Q C 0.796 176.853 176.000 0.095 0.000 0.822 43 Q CA -1.468 54.385 55.803 0.084 0.000 0.987 43 Q CB 1.140 29.944 28.738 0.110 0.000 1.144 43 Q HN -0.353 7.833 8.270 0.065 0.122 0.494 44 G N 1.146 109.992 108.800 0.077 0.000 2.668 44 G HA2 -0.426 nan 3.960 nan 0.000 0.266 44 G HA3 -0.426 nan 3.960 nan 0.000 0.266 44 G C -1.438 173.528 174.900 0.109 0.000 1.328 44 G CA -0.185 44.961 45.100 0.077 0.000 0.911 44 G HN -0.389 7.883 8.290 0.064 0.056 0.567 45 L N 0.789 122.078 121.223 0.111 0.000 2.433 45 L HA -0.150 nan 4.340 nan 0.000 0.275 45 L C -0.791 176.196 176.870 0.195 0.000 1.128 45 L CA 0.515 55.452 54.840 0.162 0.000 0.875 45 L CB -0.189 41.961 42.059 0.151 0.000 1.171 45 L HN 0.079 8.358 8.230 0.081 0.000 0.463 46 E N 4.443 124.781 120.200 0.231 0.000 2.212 46 E HA 0.264 nan 4.350 nan 0.000 0.268 46 E C -2.026 174.751 176.600 0.295 0.000 0.902 46 E CA -1.709 54.869 56.400 0.296 0.000 0.779 46 E CB 3.272 33.211 29.700 0.398 0.000 1.172 46 E HN -0.138 8.234 8.360 0.204 0.110 0.409 47 W N 4.252 125.645 121.300 0.156 0.000 2.338 47 W HA 0.227 nan 4.660 nan 0.000 0.307 47 W C -1.215 175.358 176.519 0.090 0.000 1.167 47 W CA 0.046 57.469 57.345 0.131 0.000 1.208 47 W CB 0.946 30.492 29.460 0.143 0.000 1.228 47 W HN 0.393 8.888 8.180 0.526 0.000 0.499 48 I N 5.478 125.653 120.570 -0.658 0.000 2.512 48 I HA 0.049 nan 4.170 nan 0.000 0.247 48 I C -0.505 175.107 176.117 -0.842 0.000 1.094 48 I CA 1.500 62.404 61.300 -0.661 0.000 1.427 48 I CB 1.439 39.136 38.000 -0.505 0.000 1.149 48 I HN 0.545 8.437 8.210 -0.530 0.000 0.438 49 G N -4.824 103.273 108.800 -1.172 0.000 2.349 49 G HA2 0.302 nan 3.960 nan 0.000 0.294 49 G HA3 0.302 nan 3.960 nan 0.000 0.294 49 G C -3.467 171.286 174.900 -0.245 0.000 1.380 49 G CA 0.192 44.719 45.100 -0.954 0.000 0.811 49 G HN -0.804 6.872 8.290 -1.025 0.000 0.519 50 I N -1.281 119.300 120.570 0.019 0.000 2.646 50 I HA 1.053 nan 4.170 nan 0.000 0.299 50 I C -2.624 173.563 176.117 0.116 0.000 1.036 50 I CA -3.129 58.328 61.300 0.262 0.000 1.074 50 I CB 3.480 41.741 38.000 0.434 0.000 1.258 50 I HN 0.566 8.575 8.210 -0.160 0.105 0.430 51 F N 6.149 126.106 119.950 0.013 0.000 2.849 51 F HA 0.911 nan 4.527 nan 0.000 0.341 51 F C -3.208 172.546 175.800 -0.075 0.000 1.185 51 F CA -2.690 55.304 58.000 -0.009 0.000 1.007 51 F CB 2.701 41.754 39.000 0.088 0.000 1.454 51 F HN 0.636 9.069 8.300 0.222 0.000 0.518 52 P HA 0.360 nan 4.420 nan 0.000 0.440 52 P C 1.732 178.999 177.300 -0.054 0.000 1.045 52 P CA 0.714 63.775 63.100 -0.065 0.000 1.822 52 P CB 2.134 33.575 31.700 -0.431 0.000 1.238 53 G N 0.077 108.821 108.800 -0.094 0.000 2.476 53 G HA2 -0.285 nan 3.960 nan 0.000 0.218 53 G HA3 -0.285 nan 3.960 nan 0.000 0.218 53 G C -0.495 174.363 174.900 -0.069 0.000 1.164 53 G CA 2.306 47.366 45.100 -0.065 0.000 0.768 53 G HN 0.343 8.560 8.290 -0.122 0.000 0.560 54 N N -2.612 116.017 118.700 -0.117 0.000 2.167 54 N HA -0.010 nan 4.740 nan 0.000 0.234 54 N C 0.168 175.583 175.510 -0.159 0.000 1.312 54 N CA -1.595 51.390 53.050 -0.109 0.000 0.861 54 N CB 0.753 39.178 38.487 -0.104 0.000 1.217 54 N HN -0.770 7.512 8.380 -0.164 0.000 0.504 55 G N -0.426 108.205 108.800 -0.282 0.000 2.168 55 G HA2 -0.463 nan 3.960 nan 0.000 0.257 55 G HA3 -0.463 nan 3.960 nan 0.000 0.257 55 G C -0.248 174.346 174.900 -0.511 0.000 0.997 55 G CA 0.926 45.745 45.100 -0.467 0.000 0.708 55 G HN -0.301 7.821 8.290 -0.281 0.000 0.520 56 D N 1.000 121.150 120.400 -0.416 0.000 2.399 56 D HA 0.019 nan 4.640 nan 0.000 0.241 56 D C -1.143 174.946 176.300 -0.352 0.000 1.133 56 D CA 0.879 54.709 54.000 -0.282 0.000 0.890 56 D CB 1.702 42.392 40.800 -0.184 0.000 1.201 56 D HN -0.212 8.154 8.370 -0.369 -0.217 0.432 57 T N -3.185 111.249 114.554 -0.200 0.000 2.883 57 T HA 0.620 nan 4.350 nan 0.000 0.301 57 T C -1.322 173.281 174.700 -0.161 0.000 1.158 57 T CA -2.180 59.799 62.100 -0.202 0.000 1.007 57 T CB 3.289 72.058 68.868 -0.166 0.000 1.186 57 T HN -0.199 7.965 8.240 -0.126 0.000 0.499 58 S N -0.373 115.153 115.700 -0.291 0.000 2.543 58 S HA 0.334 nan 4.470 nan 0.000 0.273 58 S C -2.276 172.095 174.600 -0.381 0.000 1.152 58 S CA -0.016 58.101 58.200 -0.138 0.000 0.910 58 S CB 3.145 66.410 63.200 0.108 0.000 1.105 58 S HN 0.053 8.108 8.310 -0.425 0.000 0.465 59 Y N 0.184 120.512 120.300 0.047 0.000 2.462 59 Y HA 0.275 nan 4.550 nan 0.000 0.346 59 Y C -1.288 174.612 175.900 0.000 0.000 0.976 59 Y CA -1.555 56.497 58.100 -0.081 0.000 1.044 59 Y CB 2.208 40.662 38.460 -0.010 0.000 1.230 59 Y HN 0.014 8.428 8.280 0.223 0.000 0.455 60 N N 2.716 121.439 118.700 0.039 0.000 2.365 60 N HA -0.218 nan 4.740 nan 0.000 0.265 60 N C 1.314 176.996 175.510 0.288 0.000 1.288 60 N CA 0.917 54.147 53.050 0.300 0.000 0.869 60 N CB 0.901 39.620 38.487 0.388 0.000 1.071 60 N HN 0.394 8.423 8.380 -0.364 0.132 0.480 61 Q N 7.706 127.649 119.800 0.239 0.000 2.156 61 Q HA -0.439 nan 4.340 nan 0.000 0.211 61 Q C 2.036 178.091 176.000 0.091 0.000 0.995 61 Q CA 3.592 59.488 55.803 0.155 0.000 0.877 61 Q CB -0.070 28.740 28.738 0.121 0.000 0.920 61 Q HN 0.582 9.009 8.270 0.260 0.000 0.416 62 K N -0.815 119.627 120.400 0.070 0.000 2.044 62 K HA -0.271 nan 4.320 nan 0.000 0.210 62 K C 2.140 178.582 176.600 -0.264 0.000 1.049 62 K CA 2.767 58.976 56.287 -0.129 0.000 0.927 62 K CB -0.182 32.182 32.500 -0.226 0.000 0.713 62 K HN -0.514 8.054 8.250 0.138 -0.235 0.443 63 F N -4.022 115.952 119.950 0.039 0.000 2.692 63 F HA 0.146 nan 4.527 nan 0.000 0.303 63 F C 0.317 176.067 175.800 -0.084 0.000 1.114 63 F CA -0.357 57.643 58.000 0.001 0.000 1.361 63 F CB -0.342 38.675 39.000 0.028 0.000 1.063 63 F HN -0.588 7.917 8.300 0.341 0.000 0.550 64 K N 1.130 121.554 120.400 0.041 0.000 2.044 64 K HA -0.355 nan 4.320 nan 0.000 0.210 64 K C 0.786 177.255 176.600 -0.219 0.000 1.049 64 K CA 3.379 59.597 56.287 -0.113 0.000 0.927 64 K CB -0.442 32.046 32.500 -0.021 0.000 0.713 64 K HN -0.430 7.658 8.250 0.063 0.199 0.443 65 D N -3.033 117.295 120.400 -0.121 0.000 2.289 65 D HA 0.031 nan 4.640 nan 0.000 0.207 65 D C 0.696 176.932 176.300 -0.108 0.000 0.966 65 D CA 2.222 56.153 54.000 -0.115 0.000 0.868 65 D CB 0.510 41.265 40.800 -0.074 0.000 0.943 65 D HN 0.218 8.539 8.370 -0.081 0.000 0.514 66 K N 0.360 120.715 120.400 -0.074 0.000 2.029 66 K HA -0.079 nan 4.320 nan 0.000 0.205 66 K C -0.036 176.514 176.600 -0.083 0.000 1.042 66 K CA 0.601 56.865 56.287 -0.039 0.000 0.949 66 K CB 0.508 33.043 32.500 0.058 0.000 0.740 66 K HN -0.841 7.376 8.250 -0.054 0.000 0.442 67 A N -2.462 120.303 122.820 -0.091 0.000 2.302 67 A HA 0.329 nan 4.320 nan 0.000 0.285 67 A C -0.530 176.891 177.584 -0.272 0.000 1.105 67 A CA -0.156 51.792 52.037 -0.148 0.000 0.816 67 A CB 0.696 19.665 19.000 -0.052 0.000 1.067 67 A HN -0.341 7.782 8.150 -0.045 0.000 0.489 68 T N 2.634 117.104 114.554 -0.140 0.000 3.186 68 T HA 0.155 nan 4.350 nan 0.000 0.320 68 T C -1.271 173.460 174.700 0.051 0.000 0.955 68 T CA 0.067 62.143 62.100 -0.041 0.000 1.030 68 T CB 1.405 70.230 68.868 -0.071 0.000 1.013 68 T HN -0.085 8.067 8.240 -0.147 0.000 0.454 69 L N 8.554 129.940 121.223 0.272 0.000 2.312 69 L HA 0.655 nan 4.340 nan 0.000 0.281 69 L C -0.584 176.376 176.870 0.150 0.000 1.070 69 L CA -0.812 54.108 54.840 0.134 0.000 0.805 69 L CB 0.375 42.585 42.059 0.252 0.000 1.174 69 L HN 0.519 9.118 8.230 0.615 0.000 0.434 70 T N -0.698 113.747 114.554 -0.182 0.000 2.681 70 T HA 0.431 nan 4.350 nan 0.000 0.296 70 T C -2.440 171.812 174.700 -0.746 0.000 1.157 70 T CA -1.268 60.671 62.100 -0.269 0.000 1.025 70 T CB 3.645 72.534 68.868 0.035 0.000 1.441 70 T HN -0.177 7.914 8.240 -0.248 0.000 0.504 71 A N -1.933 120.652 122.820 -0.391 0.000 2.586 71 A HA 0.515 nan 4.320 nan 0.000 0.291 71 A C -2.230 175.368 177.584 0.024 0.000 1.062 71 A CA 0.281 52.154 52.037 -0.275 0.000 0.666 71 A CB 3.187 21.959 19.000 -0.380 0.000 1.281 71 A HN -0.006 8.098 8.150 -0.077 0.000 0.421 72 D N -0.292 120.091 120.400 -0.028 0.000 2.454 72 D HA 0.231 nan 4.640 nan 0.000 0.247 72 D C 0.522 176.834 176.300 0.020 0.000 1.129 72 D CA -1.024 52.993 54.000 0.029 0.000 0.877 72 D CB 1.279 42.082 40.800 0.006 0.000 1.082 72 D HN 0.432 8.592 8.370 -0.169 0.108 0.537 73 K N 5.114 125.611 120.400 0.161 0.000 2.209 73 K HA -0.254 nan 4.320 nan 0.000 0.204 73 K C 0.089 176.715 176.600 0.043 0.000 1.048 73 K CA 3.180 59.590 56.287 0.205 0.000 0.940 73 K CB -0.039 32.595 32.500 0.222 0.000 0.729 73 K HN 0.561 8.918 8.250 0.178 0.000 0.451 74 S N -0.820 114.889 115.700 0.015 0.000 2.354 74 S HA -0.182 nan 4.470 nan 0.000 0.219 74 S C 1.090 175.642 174.600 -0.081 0.000 1.035 74 S CA 2.500 60.691 58.200 -0.016 0.000 1.037 74 S CB -0.084 63.118 63.200 0.002 0.000 0.956 74 S HN -0.195 8.121 8.310 0.041 0.019 0.428 75 S N -1.876 113.751 115.700 -0.122 0.000 2.603 75 S HA -0.038 nan 4.470 nan 0.000 0.220 75 S C -0.299 174.093 174.600 -0.347 0.000 0.967 75 S CA 0.442 58.534 58.200 -0.179 0.000 0.920 75 S CB 0.506 63.630 63.200 -0.128 0.000 0.773 75 S HN -0.340 8.238 8.310 -0.101 -0.328 0.529 76 N N -2.104 116.287 118.700 -0.516 0.000 2.758 76 N HA -0.402 nan 4.740 nan 0.000 0.248 76 N C -1.947 172.747 175.510 -1.361 0.000 1.076 76 N CA 1.079 53.476 53.050 -1.088 0.000 0.696 76 N CB -1.105 36.980 38.487 -0.669 0.000 0.979 76 N HN -0.247 7.726 8.380 -0.370 0.186 0.550 77 T N -7.074 106.862 114.554 -1.032 0.000 2.848 77 T HA 0.807 nan 4.350 nan 0.000 0.285 77 T C -2.033 172.357 174.700 -0.516 0.000 0.995 77 T CA -2.208 59.469 62.100 -0.705 0.000 0.970 77 T CB 3.308 71.839 68.868 -0.561 0.000 0.976 77 T HN -0.255 7.512 8.240 -0.789 0.000 0.441 78 A N 5.257 127.985 122.820 -0.153 0.000 2.304 78 A HA 0.758 nan 4.320 nan 0.000 0.301 78 A C -2.412 175.150 177.584 -0.037 0.000 1.132 78 A CA -1.723 50.346 52.037 0.054 0.000 0.819 78 A CB 1.881 21.117 19.000 0.393 0.000 1.094 78 A HN 0.831 8.935 8.150 -0.078 0.000 0.492 79 Y N -1.131 119.216 120.300 0.078 0.000 2.562 79 Y HA 0.730 nan 4.550 nan 0.000 0.343 79 Y C -1.296 174.332 175.900 -0.454 0.000 1.025 79 Y CA -2.236 55.799 58.100 -0.109 0.000 1.082 79 Y CB 4.468 42.848 38.460 -0.134 0.000 1.264 79 Y HN -0.027 8.194 8.280 -0.098 0.000 0.478 80 M N -0.100 119.252 119.600 -0.413 0.000 2.378 80 M HA 0.458 nan 4.480 nan 0.000 0.289 80 M C -2.684 173.386 176.300 -0.383 0.000 1.136 80 M CA -0.663 54.229 55.300 -0.681 0.000 0.917 80 M CB 4.637 36.465 32.600 -1.286 0.000 1.669 80 M HN 0.275 8.453 8.290 -0.187 0.000 0.461 81 Q N 2.223 121.842 119.800 -0.301 0.000 2.389 81 Q HA 0.870 nan 4.340 nan 0.000 0.277 81 Q C -2.301 173.576 176.000 -0.204 0.000 1.082 81 Q CA -0.939 54.727 55.803 -0.227 0.000 0.810 81 Q CB 4.457 33.093 28.738 -0.170 0.000 1.374 81 Q HN 0.075 8.172 8.270 -0.288 0.000 0.422 82 L N 1.138 122.348 121.223 -0.021 0.000 2.622 82 L HA 0.546 nan 4.340 nan 0.000 0.258 82 L C -2.344 174.530 176.870 0.006 0.000 0.996 82 L CA -0.820 54.016 54.840 -0.007 0.000 0.858 82 L CB 4.826 46.878 42.059 -0.011 0.000 1.449 82 L HN 0.093 8.196 8.230 -0.029 0.109 0.411 83 T N -3.510 111.057 114.554 0.023 0.000 2.792 83 T HA 0.366 nan 4.350 nan 0.000 0.303 83 T C 0.514 175.239 174.700 0.041 0.000 1.310 83 T CA -0.690 61.425 62.100 0.025 0.000 1.007 83 T CB 2.784 71.665 68.868 0.022 0.000 1.335 83 T HN -0.125 8.256 8.240 0.036 -0.119 0.504 84 S N -0.259 115.463 115.700 0.036 0.000 2.440 84 S HA -0.258 nan 4.470 nan 0.000 0.238 84 S C 1.619 176.255 174.600 0.059 0.000 1.010 84 S CA 3.166 61.393 58.200 0.044 0.000 0.972 84 S CB -0.407 62.812 63.200 0.032 0.000 0.774 84 S HN 0.529 8.856 8.310 0.027 0.000 0.501 85 E N 0.540 120.775 120.200 0.059 0.000 2.482 85 E HA -0.083 nan 4.350 nan 0.000 0.196 85 E C 0.443 177.113 176.600 0.117 0.000 1.047 85 E CA 1.690 58.133 56.400 0.071 0.000 0.869 85 E CB -0.749 28.981 29.700 0.050 0.000 0.836 85 E HN -0.557 7.783 8.360 0.048 0.048 0.520 86 D N -1.869 118.611 120.400 0.135 0.000 2.462 86 D HA 0.248 nan 4.640 nan 0.000 0.221 86 D C -0.768 175.684 176.300 0.253 0.000 1.173 86 D CA -0.788 53.345 54.000 0.222 0.000 0.831 86 D CB 0.122 41.025 40.800 0.170 0.000 1.001 86 D HN -0.146 8.098 8.370 0.104 0.189 0.499 87 S N 2.114 117.915 115.700 0.169 0.000 2.489 87 S HA 0.115 nan 4.470 nan 0.000 0.277 87 S C -1.330 173.345 174.600 0.124 0.000 1.230 87 S CA 0.395 58.687 58.200 0.152 0.000 1.053 87 S CB 0.376 63.630 63.200 0.090 0.000 0.955 87 S HN -0.509 7.716 8.310 0.128 0.163 0.488 88 A N 3.153 126.044 122.820 0.118 0.000 2.361 88 A HA 0.224 nan 4.320 nan 0.000 0.297 88 A C -2.547 174.963 177.584 -0.124 0.000 1.036 88 A CA -0.057 51.941 52.037 -0.065 0.000 0.589 88 A CB 1.640 20.504 19.000 -0.227 0.000 1.418 88 A HN 0.120 8.404 8.150 0.222 0.000 0.539 89 V N -0.396 119.372 119.914 -0.242 0.000 2.304 89 V HA 0.358 nan 4.120 nan 0.000 0.269 89 V C -0.948 174.891 176.094 -0.425 0.000 1.036 89 V CA -1.171 60.968 62.300 -0.267 0.000 0.840 89 V CB -0.918 30.724 31.823 -0.303 0.000 1.036 89 V HN -0.115 7.944 8.190 -0.219 0.000 0.466 90 Y N 8.038 128.291 120.300 -0.078 0.000 2.436 90 Y HA 0.028 nan 4.550 nan 0.000 0.343 90 Y C -0.967 174.994 175.900 0.101 0.000 1.008 90 Y CA -0.236 57.905 58.100 0.069 0.000 1.241 90 Y CB -0.340 38.195 38.460 0.125 0.000 1.153 90 Y HN -0.348 7.971 8.280 0.216 0.090 0.521 91 Y N 1.655 122.190 120.300 0.391 0.000 2.453 91 Y HA 0.289 nan 4.550 nan 0.000 0.326 91 Y C -0.859 175.185 175.900 0.239 0.000 1.186 91 Y CA -1.219 57.100 58.100 0.366 0.000 1.200 91 Y CB 3.008 41.772 38.460 0.507 0.000 1.247 91 Y HN 0.159 8.750 8.280 0.517 0.000 0.482 92 c N -1.921 116.777 118.600 0.164 0.000 2.441 92 c HA 0.869 nan 4.570 nan 0.000 0.318 92 c C -1.972 171.946 174.090 -0.286 0.000 1.222 92 c CA -3.873 52.182 56.329 -0.457 0.000 1.474 92 c CB 2.276 44.081 42.510 -1.175 0.000 2.125 92 c HN 0.206 8.802 8.230 0.305 -0.183 0.479 93 A N 2.272 124.820 122.820 -0.453 0.000 2.430 93 A HA 0.858 nan 4.320 nan 0.000 0.300 93 A C -2.561 174.747 177.584 -0.459 0.000 1.124 93 A CA -1.829 49.904 52.037 -0.507 0.000 0.766 93 A CB 2.979 21.430 19.000 -0.915 0.000 1.328 93 A HN 0.568 8.409 8.150 -0.516 0.000 0.424 94 R N -0.584 119.700 120.500 -0.361 0.000 2.668 94 R HA 0.628 nan 4.340 nan 0.000 0.279 94 R C -1.069 175.034 176.300 -0.327 0.000 0.976 94 R CA -2.125 53.747 56.100 -0.380 0.000 0.978 94 R CB 3.167 33.241 30.300 -0.376 0.000 1.133 94 R HN 0.682 8.775 8.270 -0.295 0.000 0.484 95 S N 0.920 116.424 115.700 -0.327 0.000 2.548 95 S HA 0.029 nan 4.470 nan 0.000 0.277 95 S C 1.676 176.288 174.600 0.020 0.000 1.315 95 S CA -0.119 58.014 58.200 -0.111 0.000 1.050 95 S CB 1.364 64.444 63.200 -0.199 0.000 0.918 95 S HN -0.217 7.880 8.310 -0.355 0.000 0.497 96 G N 5.996 114.824 108.800 0.046 0.000 2.408 96 G HA2 -0.124 nan 3.960 nan 0.000 0.217 96 G HA3 -0.124 nan 3.960 nan 0.000 0.217 96 G C -0.326 174.567 174.900 -0.012 0.000 1.150 96 G CA 0.870 45.971 45.100 0.002 0.000 0.776 96 G HN 0.418 8.780 8.290 0.121 0.000 0.542 97 G N -0.122 108.643 108.800 -0.058 0.000 3.814 97 G HA2 0.289 nan 3.960 nan 0.000 0.293 97 G HA3 0.289 nan 3.960 nan 0.000 0.293 97 G C -1.340 173.358 174.900 -0.337 0.000 1.243 97 G CA -1.445 43.550 45.100 -0.175 0.000 1.053 97 G HN -0.520 7.754 8.290 -0.027 0.000 0.562 98 S N -0.036 115.463 115.700 -0.336 0.000 4.150 98 S HA -0.457 nan 4.470 nan 0.000 0.551 98 S C 0.360 174.692 174.600 -0.447 0.000 1.874 98 S CA 1.991 59.721 58.200 -0.782 0.000 4.241 98 S CB -1.249 61.338 63.200 -1.021 0.000 0.292 98 S HN -0.622 7.566 8.310 -0.085 0.071 0.469 99 Y N 0.776 120.874 120.300 -0.337 0.000 2.922 99 Y HA 0.014 nan 4.550 nan 0.000 0.379 99 Y C -1.485 174.333 175.900 -0.137 0.000 1.057 99 Y CA -0.296 57.677 58.100 -0.211 0.000 1.687 99 Y CB -1.487 36.864 38.460 -0.182 0.000 1.707 99 Y HN -0.492 7.503 8.280 -0.476 0.000 0.462 100 F N 1.623 121.542 119.950 -0.051 0.000 2.359 100 F HA 0.267 nan 4.527 nan 0.000 0.370 100 F C -0.240 175.499 175.800 -0.103 0.000 1.077 100 F CA -3.793 54.120 58.000 -0.145 0.000 1.136 100 F CB 0.346 39.033 39.000 -0.521 0.000 1.387 100 F HN -0.071 8.407 8.300 0.297 0.000 0.468 101 D N 3.684 124.053 120.400 -0.051 0.000 2.218 101 D HA -0.277 nan 4.640 nan 0.000 0.204 101 D C -0.709 175.237 176.300 -0.590 0.000 0.976 101 D CA 2.168 55.955 54.000 -0.357 0.000 0.853 101 D CB 0.202 40.656 40.800 -0.576 0.000 0.939 101 D HN 0.081 8.423 8.370 -0.047 0.000 0.481 102 Y N -2.108 118.235 120.300 0.070 0.000 2.457 102 Y HA 0.242 nan 4.550 nan 0.000 0.343 102 Y C -1.888 174.092 175.900 0.133 0.000 0.994 102 Y CA -1.008 57.163 58.100 0.117 0.000 1.031 102 Y CB 2.830 41.267 38.460 -0.040 0.000 1.246 102 Y HN -0.900 7.279 8.280 -0.125 0.026 0.449 103 W N 0.697 122.105 121.300 0.181 0.000 2.958 103 W HA 0.596 nan 4.660 nan 0.000 0.339 103 W C -1.083 175.513 176.519 0.129 0.000 1.174 103 W CA -1.694 55.726 57.345 0.124 0.000 1.064 103 W CB 3.247 32.745 29.460 0.064 0.000 1.471 103 W HN 0.100 8.675 8.180 0.658 0.000 0.599 104 G N -3.099 105.966 108.800 0.441 0.000 2.509 104 G HA2 0.224 nan 3.960 nan 0.000 0.328 104 G HA3 0.224 nan 3.960 nan 0.000 0.328 104 G C -1.018 174.141 174.900 0.431 0.000 1.194 104 G CA -1.458 43.836 45.100 0.323 0.000 0.967 104 G HN -0.393 8.222 8.290 0.542 0.000 0.488 105 Q N -0.089 119.881 119.800 0.283 0.000 2.515 105 Q HA -0.066 nan 4.340 nan 0.000 0.214 105 Q C 0.710 176.814 176.000 0.174 0.000 0.971 105 Q CA -0.624 55.334 55.803 0.258 0.000 0.952 105 Q CB 0.032 28.857 28.738 0.146 0.000 0.999 105 Q HN 0.368 8.762 8.270 0.207 0.000 0.524 106 G N -1.509 107.354 108.800 0.104 0.000 2.746 106 G HA2 -0.251 nan 3.960 nan 0.000 0.685 106 G HA3 -0.251 nan 3.960 nan 0.000 0.685 106 G C -1.961 172.908 174.900 -0.051 0.000 1.350 106 G CA -0.265 44.655 45.100 -0.301 0.000 0.837 106 G HN -0.360 8.301 8.290 0.283 -0.201 0.564 107 T N -0.337 114.201 114.554 -0.025 0.000 3.422 107 T HA 0.167 nan 4.350 nan 0.000 0.327 107 T C -0.434 174.334 174.700 0.113 0.000 0.840 107 T CA -0.194 61.954 62.100 0.081 0.000 1.126 107 T CB 1.507 70.470 68.868 0.158 0.000 1.008 107 T HN -0.507 7.754 8.240 -0.103 -0.083 0.485 108 T N 7.865 122.453 114.554 0.057 0.000 2.853 108 T HA 0.183 nan 4.350 nan 0.000 0.298 108 T C -0.826 173.941 174.700 0.112 0.000 0.978 108 T CA 0.589 62.733 62.100 0.073 0.000 1.152 108 T CB -0.130 68.756 68.868 0.029 0.000 0.914 108 T HN 0.126 8.380 8.240 0.024 0.000 0.539 109 V N 6.806 126.825 119.914 0.176 0.000 2.513 109 V HA 0.678 nan 4.120 nan 0.000 0.299 109 V C -0.806 175.356 176.094 0.114 0.000 1.035 109 V CA -1.178 61.204 62.300 0.137 0.000 0.889 109 V CB 2.057 33.971 31.823 0.153 0.000 0.988 109 V HN 0.788 9.118 8.190 0.232 0.000 0.440 110 T N 8.060 122.655 114.554 0.069 0.000 2.847 110 T HA 0.539 nan 4.350 nan 0.000 0.291 110 T C -1.658 173.067 174.700 0.042 0.000 0.998 110 T CA -1.038 61.095 62.100 0.055 0.000 0.967 110 T CB 0.167 69.059 68.868 0.040 0.000 0.954 110 T HN 0.338 8.610 8.240 0.053 0.000 0.441 111 V N 0.000 119.942 119.914 0.046 0.000 2.409 111 V HA 0.000 nan 4.120 nan 0.000 0.244 111 V CA 0.000 62.320 62.300 0.033 0.000 1.235 111 V CB 0.000 31.844 31.823 0.036 0.000 1.184 111 V HN 0.000 8.223 8.190 0.055 0.000 0.556