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 3pyt_1_T DATA FIRST_RESID 3 DATA SEQUENCE TAYDVILAPV LSEKAYAGFA EGKYTFWVHP KATKTEIKNA VETAFKVKVV DATA SEQUENCE KVNTLHVRGK KKRLGRYLGK RPDRKKAIVQ VAPGQKIEAL EG 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.666 174.700 -0.056 0.000 1.109 3 T CA 0.000 62.088 62.100 -0.019 0.000 1.349 3 T CB 0.000 68.851 68.868 -0.029 0.000 0.612 4 A N 1.172 123.943 122.820 -0.082 0.000 1.996 4 A HA 0.384 4.704 4.320 -0.000 0.000 0.185 4 A C 0.486 177.881 177.584 -0.316 0.000 1.803 4 A CA -0.221 51.680 52.037 -0.226 0.000 1.335 4 A CB -0.073 18.721 19.000 -0.344 0.000 1.486 4 A HN 0.619 nan 8.150 nan 0.000 0.408 5 Y N 1.771 122.041 120.300 -0.050 0.000 2.627 5 Y HA 0.167 4.717 4.550 -0.000 0.000 0.339 5 Y C 0.979 176.856 175.900 -0.038 0.000 1.137 5 Y CA 0.306 58.374 58.100 -0.053 0.000 1.361 5 Y CB 0.143 38.564 38.460 -0.064 0.000 1.180 5 Y HN 0.359 nan 8.280 nan 0.000 0.512 6 D N -1.723 118.690 120.400 0.021 0.000 2.531 6 D HA -0.023 4.617 4.640 -0.000 0.000 0.263 6 D C 2.093 178.385 176.300 -0.013 0.000 1.057 6 D CA 0.576 54.573 54.000 -0.006 0.000 0.909 6 D CB 0.056 40.827 40.800 -0.049 0.000 1.236 6 D HN 0.168 nan 8.370 nan 0.000 0.494 7 V N 1.873 121.774 119.914 -0.022 0.000 2.332 7 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 7 V C 1.059 177.155 176.094 0.003 0.000 1.055 7 V CA 1.122 63.430 62.300 0.014 0.000 1.038 7 V CB -0.227 31.583 31.823 -0.021 0.000 0.651 7 V HN 0.077 nan 8.190 nan 0.000 0.450 8 I N -0.008 120.541 120.570 -0.034 0.000 2.441 8 I HA 0.094 4.264 4.170 -0.000 0.000 0.287 8 I C 0.878 177.031 176.117 0.059 0.000 1.049 8 I CA 0.618 61.883 61.300 -0.058 0.000 1.381 8 I CB 1.075 39.019 38.000 -0.094 0.000 1.409 8 I HN -0.006 nan 8.210 nan 0.000 0.523 9 L N 4.853 126.142 121.223 0.110 0.000 2.445 9 L HA 0.601 4.941 4.340 -0.000 0.000 0.207 9 L C 0.589 177.597 176.870 0.230 0.000 1.053 9 L CA 0.397 55.345 54.840 0.179 0.000 0.841 9 L CB 0.128 42.327 42.059 0.233 0.000 1.074 9 L HN 0.795 nan 8.230 nan 0.000 0.479 10 A N -0.290 122.720 122.820 0.316 0.000 2.555 10 A HA 0.489 4.809 4.320 -0.000 0.000 0.299 10 A C -2.859 175.004 177.584 0.466 0.000 0.962 10 A CA -0.586 51.672 52.037 0.368 0.000 0.646 10 A CB 0.082 19.292 19.000 0.350 0.000 1.327 10 A HN -0.110 nan 8.150 nan 0.000 0.428 11 P HA 0.474 nan 4.420 nan 0.000 0.282 11 P C -0.020 177.384 177.300 0.174 0.000 1.249 11 P CA -0.187 63.099 63.100 0.310 0.000 0.806 11 P CB 1.597 33.438 31.700 0.236 0.000 0.984 12 V N 3.999 123.843 119.914 -0.117 0.000 2.546 12 V HA 0.334 4.454 4.120 -0.000 0.000 0.284 12 V C -0.591 175.506 176.094 0.005 0.000 1.050 12 V CA -0.343 61.849 62.300 -0.179 0.000 0.981 12 V CB -0.141 31.269 31.823 -0.689 0.000 0.990 12 V HN 0.278 nan 8.190 nan 0.000 0.474 13 L N 7.365 128.635 121.223 0.078 0.000 2.301 13 L HA 0.744 5.084 4.340 -0.000 0.000 0.278 13 L C -0.271 176.455 176.870 -0.240 0.000 1.022 13 L CA -0.132 54.731 54.840 0.039 0.000 0.854 13 L CB 1.210 43.402 42.059 0.221 0.000 1.226 13 L HN 0.965 nan 8.230 nan 0.000 0.429 14 S N -0.419 114.809 115.700 -0.787 0.000 2.570 14 S HA 0.261 4.731 4.470 -0.000 0.000 0.286 14 S C 0.180 174.213 174.600 -0.944 0.000 1.143 14 S CA -0.975 56.851 58.200 -0.623 0.000 0.921 14 S CB 1.840 64.834 63.200 -0.343 0.000 1.108 14 S HN 0.538 nan 8.310 nan 0.000 0.456 15 E N 2.110 121.965 120.200 -0.575 0.000 2.149 15 E HA -0.263 4.087 4.350 -0.000 0.000 0.215 15 E C 1.639 177.995 176.600 -0.407 0.000 1.055 15 E CA 2.123 58.295 56.400 -0.381 0.000 0.870 15 E CB -0.135 29.466 29.700 -0.165 0.000 0.764 15 E HN 0.713 nan 8.360 nan 0.000 0.463 16 K N -0.097 120.100 120.400 -0.339 0.000 2.147 16 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 16 K C 2.059 178.456 176.600 -0.339 0.000 1.049 16 K CA 1.092 57.219 56.287 -0.268 0.000 0.936 16 K CB -0.108 32.280 32.500 -0.187 0.000 0.722 16 K HN 0.187 nan 8.250 nan 0.000 0.446 17 A N 0.603 123.134 122.820 -0.482 0.000 1.877 17 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 17 A C 1.855 179.024 177.584 -0.692 0.000 1.186 17 A CA 1.260 53.020 52.037 -0.462 0.000 0.620 17 A CB -0.772 17.966 19.000 -0.436 0.000 0.822 17 A HN 0.326 nan 8.150 nan 0.000 0.443 18 Y N -0.031 119.728 120.300 -0.902 0.000 2.181 18 Y HA -0.080 4.470 4.550 -0.000 0.000 0.288 18 Y C 2.968 178.400 175.900 -0.780 0.000 1.146 18 Y CA 0.057 57.360 58.100 -1.329 0.000 1.164 18 Y CB -1.533 36.509 38.460 -0.696 0.000 0.982 18 Y HN 0.340 nan 8.280 nan 0.000 0.515 19 A N 0.394 123.036 122.820 -0.296 0.000 1.969 19 A HA -0.272 4.048 4.320 -0.000 0.000 0.223 19 A C 2.520 180.010 177.584 -0.157 0.000 1.218 19 A CA 2.436 54.364 52.037 -0.181 0.000 0.667 19 A CB -1.429 17.478 19.000 -0.155 0.000 0.826 19 A HN 0.495 nan 8.150 nan 0.000 0.472 20 G N -3.064 105.627 108.800 -0.180 0.000 3.088 20 G HA2 0.299 4.259 3.960 -0.000 0.000 0.217 20 G HA3 0.299 4.259 3.960 -0.000 0.000 0.217 20 G C 1.139 176.009 174.900 -0.051 0.000 1.159 20 G CA 0.147 45.184 45.100 -0.104 0.000 0.760 20 G HN 0.521 nan 8.290 nan 0.000 0.550 21 F N 1.419 121.192 119.950 -0.295 0.000 2.146 21 F HA -0.088 4.439 4.527 -0.000 0.000 0.298 21 F C 3.095 178.728 175.800 -0.279 0.000 1.096 21 F CA 0.446 58.186 58.000 -0.432 0.000 1.275 21 F CB 0.044 38.907 39.000 -0.229 0.000 1.008 21 F HN 0.270 nan 8.300 nan 0.000 0.480 22 A N -0.025 122.826 122.820 0.050 0.000 1.873 22 A HA -0.226 4.094 4.320 -0.000 0.000 0.218 22 A C 1.374 178.944 177.584 -0.023 0.000 1.193 22 A CA 1.586 53.628 52.037 0.008 0.000 0.629 22 A CB -0.700 18.295 19.000 -0.008 0.000 0.826 22 A HN 0.304 nan 8.150 nan 0.000 0.447 23 E N -1.114 119.058 120.200 -0.046 0.000 3.570 23 E HA 0.419 4.769 4.350 -0.000 0.000 0.298 23 E C 1.119 177.666 176.600 -0.090 0.000 1.489 23 E CA 0.539 56.907 56.400 -0.052 0.000 1.457 23 E CB -0.107 29.563 29.700 -0.050 0.000 1.247 23 E HN 0.152 nan 8.360 nan 0.000 0.778 24 G N 0.455 109.212 108.800 -0.072 0.000 3.496 24 G HA2 0.126 4.086 3.960 -0.000 0.000 0.273 24 G HA3 0.126 4.086 3.960 -0.000 0.000 0.273 24 G C -0.476 174.352 174.900 -0.119 0.000 1.279 24 G CA -0.062 45.001 45.100 -0.060 0.000 1.041 24 G HN 0.085 nan 8.290 nan 0.000 0.539 25 K N 0.855 121.074 120.400 -0.301 0.000 2.572 25 K HA 0.338 4.658 4.320 -0.000 0.000 0.244 25 K C -1.491 174.889 176.600 -0.368 0.000 0.965 25 K CA -0.591 55.561 56.287 -0.225 0.000 0.943 25 K CB 1.329 33.758 32.500 -0.117 0.000 1.154 25 K HN 0.206 nan 8.250 nan 0.000 0.447 26 Y N 0.923 121.133 120.300 -0.151 0.000 2.369 26 Y HA 0.202 4.752 4.550 -0.000 0.000 0.337 26 Y C 0.676 176.310 175.900 -0.444 0.000 0.961 26 Y CA -0.660 57.209 58.100 -0.385 0.000 1.186 26 Y CB 1.899 39.950 38.460 -0.681 0.000 1.139 26 Y HN 0.298 nan 8.280 nan 0.000 0.494 27 T N 5.956 120.364 114.554 -0.244 0.000 2.767 27 T HA 0.700 5.050 4.350 -0.000 0.000 0.284 27 T C -1.102 173.436 174.700 -0.270 0.000 0.973 27 T CA -0.482 61.508 62.100 -0.184 0.000 0.996 27 T CB -0.110 68.665 68.868 -0.156 0.000 0.927 27 T HN 0.370 nan 8.240 nan 0.000 0.456 28 F N 1.495 121.324 119.950 -0.201 0.000 2.626 28 F HA 0.563 5.090 4.527 -0.000 0.000 0.311 28 F C -1.127 174.522 175.800 -0.252 0.000 1.088 28 F CA -3.406 54.431 58.000 -0.272 0.000 0.949 28 F CB 0.028 38.987 39.000 -0.069 0.000 1.322 28 F HN 0.574 nan 8.300 nan 0.000 0.461 29 W N 1.818 123.276 121.300 0.263 0.000 2.505 29 W HA 0.494 5.154 4.660 -0.000 0.000 0.332 29 W C -0.168 176.385 176.519 0.058 0.000 1.434 29 W CA -0.300 57.120 57.345 0.125 0.000 1.320 29 W CB 0.308 29.834 29.460 0.111 0.000 1.363 29 W HN 0.255 nan 8.180 nan 0.000 0.565 30 V N 2.271 122.343 119.914 0.262 0.000 3.267 30 V HA 0.192 4.312 4.120 -0.000 0.000 0.317 30 V C -0.120 176.066 176.094 0.155 0.000 1.131 30 V CA -1.075 61.297 62.300 0.119 0.000 1.031 30 V CB 1.423 33.271 31.823 0.042 0.000 1.159 30 V HN 0.393 nan 8.190 nan 0.000 0.454 31 H N 2.398 121.484 119.070 0.027 0.000 2.610 31 H HA 0.274 4.830 4.556 -0.000 0.000 0.336 31 H C -2.057 173.270 175.328 -0.001 0.000 1.087 31 H CA -1.533 54.526 56.048 0.018 0.000 1.405 31 H CB 1.484 31.251 29.762 0.007 0.000 1.460 31 H HN 0.228 nan 8.280 nan 0.000 0.538 32 P HA -0.138 nan 4.420 nan 0.000 0.220 32 P C 0.171 177.206 177.300 -0.442 0.000 1.144 32 P CA 1.656 64.466 63.100 -0.484 0.000 0.800 32 P CB 0.231 31.729 31.700 -0.337 0.000 0.772 33 K N -1.207 118.806 120.400 -0.646 0.000 2.410 33 K HA 0.309 4.629 4.320 -0.000 0.000 0.200 33 K C 0.465 177.051 176.600 -0.024 0.000 1.023 33 K CA -0.347 55.834 56.287 -0.177 0.000 1.149 33 K CB 0.373 32.866 32.500 -0.012 0.000 0.859 33 K HN 0.039 nan 8.250 nan 0.000 0.514 34 A N 1.458 124.254 122.820 -0.040 0.000 2.366 34 A HA 0.247 4.567 4.320 -0.000 0.000 0.272 34 A C 0.311 177.896 177.584 0.001 0.000 1.135 34 A CA -0.325 51.725 52.037 0.022 0.000 0.804 34 A CB 0.273 19.293 19.000 0.033 0.000 1.064 34 A HN 0.122 nan 8.150 nan 0.000 0.499 35 T N 1.764 116.327 114.554 0.014 0.000 2.701 35 T HA 0.130 4.480 4.350 -0.000 0.000 0.303 35 T C 1.242 175.947 174.700 0.008 0.000 1.030 35 T CA -0.076 62.031 62.100 0.013 0.000 1.010 35 T CB 0.519 69.395 68.868 0.014 0.000 1.007 35 T HN 0.656 nan 8.240 nan 0.000 0.532 36 K N 0.083 120.490 120.400 0.011 0.000 2.228 36 K HA -0.015 4.305 4.320 -0.000 0.000 0.202 36 K C 2.457 179.063 176.600 0.010 0.000 1.051 36 K CA 0.737 57.032 56.287 0.012 0.000 0.960 36 K CB -0.148 32.363 32.500 0.017 0.000 0.743 36 K HN 0.476 nan 8.250 nan 0.000 0.458 37 T N 1.848 116.408 114.554 0.009 0.000 2.788 37 T HA -0.162 4.188 4.350 -0.000 0.000 0.268 37 T C 1.685 176.385 174.700 0.001 0.000 1.044 37 T CA 1.687 63.791 62.100 0.006 0.000 1.139 37 T CB -0.119 68.753 68.868 0.007 0.000 0.867 37 T HN 0.506 nan 8.240 nan 0.000 0.454 38 E N 1.108 121.308 120.200 -0.000 0.000 2.140 38 E HA 0.018 4.368 4.350 -0.000 0.000 0.191 38 E C 2.073 178.661 176.600 -0.019 0.000 0.973 38 E CA 0.464 56.858 56.400 -0.010 0.000 0.829 38 E CB -0.370 29.327 29.700 -0.005 0.000 0.781 38 E HN 0.343 nan 8.360 nan 0.000 0.466 39 I N 1.944 122.505 120.570 -0.015 0.000 2.315 39 I HA -0.266 3.904 4.170 -0.000 0.000 0.251 39 I C 2.484 178.589 176.117 -0.021 0.000 1.125 39 I CA 1.419 62.700 61.300 -0.031 0.000 1.392 39 I CB -0.982 37.006 38.000 -0.020 0.000 1.065 39 I HN 0.174 nan 8.210 nan 0.000 0.424 40 K N 2.132 122.530 120.400 -0.003 0.000 1.969 40 K HA -0.156 4.164 4.320 -0.000 0.000 0.220 40 K C 1.747 178.346 176.600 -0.002 0.000 1.040 40 K CA 1.896 58.188 56.287 0.008 0.000 0.981 40 K CB -0.262 32.245 32.500 0.012 0.000 0.746 40 K HN 0.293 nan 8.250 nan 0.000 0.444 41 N N 0.433 119.126 118.700 -0.013 0.000 2.405 41 N HA -0.233 4.507 4.740 -0.000 0.000 0.189 41 N C 1.468 176.945 175.510 -0.055 0.000 1.021 41 N CA 0.541 53.574 53.050 -0.027 0.000 0.891 41 N CB -0.120 38.349 38.487 -0.030 0.000 0.955 41 N HN 0.325 nan 8.380 nan 0.000 0.443 42 A N 0.904 123.687 122.820 -0.060 0.000 1.838 42 A HA -0.045 4.275 4.320 -0.000 0.000 0.215 42 A C 2.296 179.845 177.584 -0.058 0.000 1.273 42 A CA 0.907 52.882 52.037 -0.103 0.000 0.602 42 A CB -1.154 17.786 19.000 -0.100 0.000 0.934 42 A HN 0.134 nan 8.150 nan 0.000 0.461 43 V N 0.461 120.384 119.914 0.014 0.000 2.453 43 V HA -0.293 3.827 4.120 -0.000 0.000 0.252 43 V C 2.199 178.420 176.094 0.211 0.000 1.068 43 V CA 2.954 65.371 62.300 0.194 0.000 1.070 43 V CB -0.715 31.186 31.823 0.130 0.000 0.664 43 V HN 0.702 nan 8.190 nan 0.000 0.461 44 E N 0.066 120.318 120.200 0.086 0.000 2.033 44 E HA -0.236 4.114 4.350 -0.000 0.000 0.199 44 E C 1.825 178.447 176.600 0.038 0.000 1.011 44 E CA 2.031 58.468 56.400 0.062 0.000 0.815 44 E CB -0.357 29.358 29.700 0.025 0.000 0.755 44 E HN 0.781 nan 8.360 nan 0.000 0.451 45 T N -2.313 112.225 114.554 -0.026 0.000 3.565 45 T HA 0.358 4.708 4.350 -0.000 0.000 0.248 45 T C 0.398 175.029 174.700 -0.115 0.000 1.033 45 T CA 0.413 62.471 62.100 -0.069 0.000 0.952 45 T CB 0.335 69.137 68.868 -0.110 0.000 1.072 45 T HN 0.184 nan 8.240 nan 0.000 0.609 46 A N -0.114 122.669 122.820 -0.061 0.000 2.377 46 A HA 0.540 4.860 4.320 -0.000 0.000 0.174 46 A C 0.794 178.088 177.584 -0.483 0.000 1.663 46 A CA -0.310 51.612 52.037 -0.192 0.000 1.219 46 A CB 0.291 19.168 19.000 -0.205 0.000 1.499 46 A HN 0.503 nan 8.150 nan 0.000 0.481 47 F N 0.405 120.373 119.950 0.030 0.000 2.880 47 F HA 0.311 4.838 4.527 -0.000 0.000 0.328 47 F C 0.159 175.948 175.800 -0.017 0.000 1.146 47 F CA -0.326 57.675 58.000 0.001 0.000 1.135 47 F CB 0.462 39.444 39.000 -0.029 0.000 1.151 47 F HN 0.006 nan 8.300 nan 0.000 0.523 48 K N 1.308 121.771 120.400 0.106 0.000 3.451 48 K HA -0.149 4.171 4.320 -0.000 0.000 0.273 48 K C -0.270 176.369 176.600 0.065 0.000 0.944 48 K CA 0.676 57.000 56.287 0.061 0.000 0.734 48 K CB -1.513 31.007 32.500 0.034 0.000 1.437 48 K HN 0.300 nan 8.250 nan 0.000 0.454 49 V N -2.943 117.018 119.914 0.077 0.000 3.145 49 V HA 0.619 4.739 4.120 -0.000 0.000 0.311 49 V C -0.600 175.521 176.094 0.044 0.000 1.238 49 V CA -1.041 61.289 62.300 0.050 0.000 1.066 49 V CB 2.394 34.237 31.823 0.033 0.000 1.144 49 V HN 0.198 nan 8.190 nan 0.000 0.465 50 K N 1.126 121.548 120.400 0.036 0.000 2.274 50 K HA 0.653 4.973 4.320 -0.000 0.000 0.262 50 K C -1.305 175.319 176.600 0.040 0.000 0.961 50 K CA -0.536 55.771 56.287 0.034 0.000 0.833 50 K CB 1.886 34.402 32.500 0.027 0.000 1.102 50 K HN 0.710 nan 8.250 nan 0.000 0.436 51 V N 4.113 124.053 119.914 0.043 0.000 2.465 51 V HA 0.096 4.216 4.120 -0.000 0.000 0.279 51 V C 1.203 177.320 176.094 0.038 0.000 1.045 51 V CA -0.519 61.811 62.300 0.049 0.000 0.938 51 V CB 1.223 33.079 31.823 0.056 0.000 0.986 51 V HN 0.629 nan 8.190 nan 0.000 0.467 52 V N 1.242 121.179 119.914 0.037 0.000 3.590 52 V HA 0.333 4.453 4.120 -0.000 0.000 0.265 52 V C 0.549 176.659 176.094 0.027 0.000 1.239 52 V CA 0.421 62.739 62.300 0.028 0.000 1.117 52 V CB -0.667 31.171 31.823 0.025 0.000 0.818 52 V HN 0.885 nan 8.190 nan 0.000 0.451 53 K N 0.749 121.169 120.400 0.033 0.000 2.587 53 K HA 0.554 4.874 4.320 -0.000 0.000 0.256 53 K C -1.937 174.686 176.600 0.039 0.000 0.974 53 K CA -0.382 55.923 56.287 0.030 0.000 0.855 53 K CB 2.636 35.150 32.500 0.024 0.000 1.292 53 K HN 0.002 nan 8.250 nan 0.000 0.444 54 V N 3.271 123.207 119.914 0.035 0.000 2.513 54 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 54 V C -0.330 175.783 176.094 0.031 0.000 1.035 54 V CA -0.809 61.515 62.300 0.041 0.000 0.889 54 V CB 1.644 33.489 31.823 0.037 0.000 0.988 54 V HN 0.786 nan 8.190 nan 0.000 0.440 55 N N 1.637 120.357 118.700 0.032 0.000 2.238 55 N HA 0.759 5.499 4.740 -0.000 0.000 0.302 55 N C -0.798 174.726 175.510 0.024 0.000 1.072 55 N CA -0.560 52.504 53.050 0.024 0.000 0.792 55 N CB 2.617 41.113 38.487 0.015 0.000 1.425 55 N HN 0.845 nan 8.380 nan 0.000 0.478 56 T N -0.803 113.765 114.554 0.024 0.000 2.916 56 T HA 0.805 5.155 4.350 -0.000 0.000 0.292 56 T C -1.215 173.510 174.700 0.041 0.000 1.064 56 T CA -0.787 61.326 62.100 0.021 0.000 1.011 56 T CB 1.467 70.341 68.868 0.010 0.000 1.152 56 T HN 0.266 nan 8.240 nan 0.000 0.510 57 L N -1.857 119.392 121.223 0.044 0.000 2.643 57 L HA 0.489 4.829 4.340 -0.000 0.000 0.256 57 L C -0.788 176.149 176.870 0.112 0.000 0.931 57 L CA -1.145 53.759 54.840 0.106 0.000 0.895 57 L CB 0.137 42.248 42.059 0.087 0.000 1.430 57 L HN 0.866 nan 8.230 nan 0.000 0.419 58 H N 0.783 119.892 119.070 0.066 0.000 2.615 58 H HA 0.563 5.119 4.556 -0.000 0.000 0.363 58 H C -0.697 174.692 175.328 0.102 0.000 1.148 58 H CA -0.330 55.764 56.048 0.078 0.000 1.401 58 H CB 2.425 32.211 29.762 0.041 0.000 1.461 58 H HN 0.467 nan 8.280 nan 0.000 0.588 59 V N 4.487 124.536 119.914 0.226 0.000 2.239 59 V HA 0.098 4.218 4.120 -0.000 0.000 0.267 59 V C 0.653 176.809 176.094 0.103 0.000 1.056 59 V CA -0.472 61.932 62.300 0.174 0.000 0.830 59 V CB 0.353 32.305 31.823 0.216 0.000 1.090 59 V HN 0.623 nan 8.190 nan 0.000 0.459 60 R N 2.567 123.123 120.500 0.094 0.000 2.494 60 R HA 0.116 4.456 4.340 -0.000 0.000 0.291 60 R C 0.825 177.143 176.300 0.029 0.000 0.953 60 R CA 0.491 56.623 56.100 0.054 0.000 1.098 60 R CB 0.502 30.824 30.300 0.036 0.000 0.911 60 R HN 0.812 nan 8.270 nan 0.000 0.407 61 G N 4.590 113.395 108.800 0.010 0.000 2.370 61 G HA2 0.083 4.043 3.960 -0.000 0.000 0.272 61 G HA3 0.083 4.043 3.960 -0.000 0.000 0.272 61 G C -0.326 174.570 174.900 -0.005 0.000 1.208 61 G CA -0.677 44.416 45.100 -0.013 0.000 0.856 61 G HN 0.570 nan 8.290 nan 0.000 0.500 62 K N 1.785 122.181 120.400 -0.006 0.000 2.230 62 K HA 0.251 4.571 4.320 -0.000 0.000 0.253 62 K C -0.471 176.127 176.600 -0.002 0.000 1.008 62 K CA -0.358 55.929 56.287 -0.001 0.000 0.910 62 K CB 0.545 33.046 32.500 0.001 0.000 0.994 62 K HN 0.142 nan 8.250 nan 0.000 0.495 63 K N 2.097 122.498 120.400 0.002 0.000 2.339 63 K HA 0.263 4.583 4.320 -0.000 0.000 0.264 63 K C -0.127 176.477 176.600 0.006 0.000 0.986 63 K CA -0.433 55.856 56.287 0.004 0.000 0.866 63 K CB 1.589 34.092 32.500 0.005 0.000 1.103 63 K HN 0.460 nan 8.250 nan 0.000 0.441 64 K N 2.265 122.669 120.400 0.007 0.000 2.526 64 K HA 0.452 4.772 4.320 -0.000 0.000 0.256 64 K C 0.013 176.623 176.600 0.018 0.000 1.035 64 K CA -0.510 55.783 56.287 0.010 0.000 1.011 64 K CB 1.078 33.582 32.500 0.008 0.000 1.343 64 K HN 0.748 nan 8.250 nan 0.000 0.510 65 R N 0.103 120.617 120.500 0.024 0.000 2.741 65 R HA 0.520 4.860 4.340 -0.000 0.000 0.274 65 R C -1.845 174.482 176.300 0.046 0.000 1.029 65 R CA -0.877 55.245 56.100 0.037 0.000 0.880 65 R CB 0.468 30.784 30.300 0.026 0.000 1.264 65 R HN 0.606 nan 8.270 nan 0.000 0.465 66 L N 0.020 121.285 121.223 0.071 0.000 2.703 66 L HA 0.473 4.813 4.340 -0.000 0.000 0.257 66 L C 0.272 177.219 176.870 0.128 0.000 0.923 66 L CA 0.645 55.535 54.840 0.084 0.000 0.936 66 L CB 1.848 43.958 42.059 0.084 0.000 1.482 66 L HN 1.162 nan 8.230 nan 0.000 0.432 67 G N 3.695 112.546 108.800 0.086 0.000 2.574 67 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.295 67 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.295 67 G C 0.535 175.392 174.900 -0.072 0.000 1.300 67 G CA 0.915 46.042 45.100 0.045 0.000 0.944 67 G HN 1.222 nan 8.290 nan 0.000 0.551 68 R N -1.259 119.074 120.500 -0.278 0.000 2.193 68 R HA 0.039 4.379 4.340 -0.000 0.000 0.229 68 R C 1.012 177.120 176.300 -0.320 0.000 1.110 68 R CA 1.646 57.534 56.100 -0.354 0.000 0.988 68 R CB -0.478 29.550 30.300 -0.454 0.000 0.871 68 R HN 0.509 nan 8.270 nan 0.000 0.458 69 Y N 1.250 121.549 120.300 -0.001 0.000 2.587 69 Y HA 0.175 4.725 4.550 -0.000 0.000 0.344 69 Y C 0.036 175.935 175.900 -0.002 0.000 1.061 69 Y CA -0.685 57.414 58.100 -0.001 0.000 1.370 69 Y CB 0.389 38.848 38.460 -0.001 0.000 1.163 69 Y HN -0.005 nan 8.280 nan 0.000 0.527 70 L N 4.097 125.383 121.223 0.105 0.000 2.257 70 L HA 0.549 4.889 4.340 -0.000 0.000 0.290 70 L C 0.737 177.640 176.870 0.056 0.000 1.044 70 L CA 0.148 55.022 54.840 0.056 0.000 0.810 70 L CB 0.570 42.643 42.059 0.022 0.000 1.193 70 L HN 0.813 nan 8.230 nan 0.000 0.425 71 G N 3.207 112.034 108.800 0.045 0.000 2.583 71 G HA2 0.628 4.588 3.960 -0.000 0.000 0.280 71 G HA3 0.628 4.588 3.960 -0.000 0.000 0.280 71 G C -1.112 173.799 174.900 0.019 0.000 1.376 71 G CA -0.490 44.630 45.100 0.033 0.000 1.043 71 G HN 0.533 nan 8.290 nan 0.000 0.538 72 K N 0.107 120.513 120.400 0.011 0.000 2.335 72 K HA 0.099 4.419 4.320 -0.000 0.000 0.365 72 K C -0.655 175.942 176.600 -0.004 0.000 1.490 72 K CA -0.512 55.777 56.287 0.004 0.000 1.129 72 K CB 1.327 33.831 32.500 0.007 0.000 1.406 72 K HN 0.416 nan 8.250 nan 0.000 0.487 73 R N 2.572 123.065 120.500 -0.011 0.000 2.643 73 R HA 0.152 4.492 4.340 -0.000 0.000 0.270 73 R C -1.985 174.296 176.300 -0.031 0.000 1.061 73 R CA -1.212 54.873 56.100 -0.025 0.000 1.107 73 R CB 0.117 30.396 30.300 -0.035 0.000 0.999 73 R HN 0.283 nan 8.270 nan 0.000 0.460 74 P HA 0.013 nan 4.420 nan 0.000 0.272 74 P C -0.921 176.348 177.300 -0.051 0.000 1.230 74 P CA -0.155 62.922 63.100 -0.039 0.000 0.788 74 P CB 0.663 32.336 31.700 -0.046 0.000 0.949 75 D N 1.655 122.039 120.400 -0.027 0.000 2.354 75 D HA 0.379 5.019 4.640 -0.000 0.000 0.247 75 D C 0.614 176.888 176.300 -0.043 0.000 1.138 75 D CA 0.138 54.131 54.000 -0.013 0.000 0.958 75 D CB 0.934 41.754 40.800 0.034 0.000 1.144 75 D HN 0.343 nan 8.370 nan 0.000 0.458 76 R N -0.290 120.195 120.500 -0.024 0.000 2.810 76 R HA 0.502 4.842 4.340 -0.000 0.000 0.266 76 R C -0.657 175.670 176.300 0.045 0.000 1.061 76 R CA -0.871 55.204 56.100 -0.042 0.000 0.943 76 R CB 1.652 31.803 30.300 -0.248 0.000 1.237 76 R HN 0.169 nan 8.270 nan 0.000 0.459 77 K N 1.415 121.899 120.400 0.140 0.000 2.896 77 K HA 0.228 4.548 4.320 -0.000 0.000 0.228 77 K C -1.272 175.467 176.600 0.231 0.000 1.151 77 K CA -0.347 55.974 56.287 0.056 0.000 1.035 77 K CB 0.703 33.070 32.500 -0.221 0.000 1.263 77 K HN 0.385 nan 8.250 nan 0.000 0.574 78 K N 1.559 122.135 120.400 0.292 0.000 2.511 78 K HA 0.105 4.425 4.320 -0.000 0.000 0.280 78 K C -0.189 176.411 176.600 0.000 0.000 1.008 78 K CA 0.235 56.502 56.287 -0.034 0.000 1.050 78 K CB 0.827 33.180 32.500 -0.245 0.000 0.889 78 K HN 0.477 nan 8.250 nan 0.000 0.484 79 A N 3.736 126.570 122.820 0.022 0.000 2.356 79 A HA 0.681 5.001 4.320 -0.000 0.000 0.323 79 A C -0.792 176.850 177.584 0.096 0.000 1.119 79 A CA -0.899 51.166 52.037 0.047 0.000 0.790 79 A CB 0.900 19.927 19.000 0.045 0.000 1.273 79 A HN 0.835 nan 8.150 nan 0.000 0.452 80 I N 1.903 122.516 120.570 0.072 0.000 2.478 80 I HA 0.637 4.807 4.170 -0.000 0.000 0.287 80 I C -1.349 174.820 176.117 0.085 0.000 1.042 80 I CA -0.889 60.451 61.300 0.066 0.000 1.067 80 I CB 1.680 39.675 38.000 -0.008 0.000 1.233 80 I HN 0.490 nan 8.210 nan 0.000 0.431 81 V N 3.956 123.950 119.914 0.134 0.000 2.435 81 V HA 0.523 4.643 4.120 -0.000 0.000 0.290 81 V C -0.288 175.869 176.094 0.104 0.000 1.030 81 V CA -0.580 61.801 62.300 0.135 0.000 0.881 81 V CB 1.262 33.208 31.823 0.205 0.000 0.983 81 V HN 0.842 nan 8.190 nan 0.000 0.445 82 Q N 4.182 124.027 119.800 0.075 0.000 2.430 82 Q HA 0.490 4.830 4.340 -0.000 0.000 0.245 82 Q C -0.566 175.477 176.000 0.072 0.000 1.021 82 Q CA -0.534 55.304 55.803 0.058 0.000 0.867 82 Q CB 1.018 29.774 28.738 0.030 0.000 1.210 82 Q HN 1.017 nan 8.270 nan 0.000 0.487 83 V N 1.872 121.850 119.914 0.106 0.000 2.614 83 V HA 0.745 4.865 4.120 -0.000 0.000 0.291 83 V C 0.643 176.776 176.094 0.065 0.000 1.049 83 V CA -0.705 61.652 62.300 0.094 0.000 1.038 83 V CB 0.218 32.117 31.823 0.128 0.000 0.980 83 V HN 0.893 nan 8.190 nan 0.000 0.481 84 A N 6.362 129.211 122.820 0.048 0.000 2.642 84 A HA 0.226 4.546 4.320 -0.000 0.000 0.228 84 A C -1.424 176.182 177.584 0.036 0.000 1.045 84 A CA -0.044 52.014 52.037 0.036 0.000 0.760 84 A CB -0.947 18.071 19.000 0.030 0.000 0.958 84 A HN 0.955 nan 8.150 nan 0.000 0.505 85 P HA 0.178 nan 4.420 nan 0.000 0.266 85 P C 1.132 178.448 177.300 0.027 0.000 1.195 85 P CA 1.322 64.437 63.100 0.025 0.000 0.768 85 P CB 0.611 32.321 31.700 0.018 0.000 0.838 86 G N 1.736 110.553 108.800 0.028 0.000 2.550 86 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.233 86 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.233 86 G C 0.414 175.336 174.900 0.036 0.000 1.170 86 G CA 0.092 45.209 45.100 0.028 0.000 0.693 86 G HN 0.634 nan 8.290 nan 0.000 0.512 87 Q N 1.079 120.903 119.800 0.039 0.000 2.616 87 Q HA 0.385 4.725 4.340 -0.000 0.000 0.269 87 Q C 0.568 176.605 176.000 0.062 0.000 1.148 87 Q CA 1.413 57.240 55.803 0.039 0.000 1.003 87 Q CB 0.191 28.950 28.738 0.035 0.000 1.322 87 Q HN 0.836 nan 8.270 nan 0.000 0.518 88 K N -1.127 119.292 120.400 0.031 0.000 2.617 88 K HA 0.593 4.913 4.320 -0.000 0.000 0.293 88 K C -1.296 175.224 176.600 -0.134 0.000 1.034 88 K CA -0.837 55.472 56.287 0.037 0.000 0.884 88 K CB 0.970 33.515 32.500 0.075 0.000 1.541 88 K HN 0.442 nan 8.250 nan 0.000 0.409 89 I N 1.854 122.246 120.570 -0.297 0.000 2.563 89 I HA 0.143 4.313 4.170 -0.000 0.000 0.276 89 I C 0.638 176.631 176.117 -0.207 0.000 1.074 89 I CA -0.530 60.553 61.300 -0.362 0.000 1.124 89 I CB 1.455 38.977 38.000 -0.797 0.000 1.225 89 I HN 0.772 nan 8.210 nan 0.000 0.482 90 E N 3.371 123.524 120.200 -0.079 0.000 2.130 90 E HA -0.258 4.092 4.350 -0.000 0.000 0.196 90 E C 2.216 178.796 176.600 -0.034 0.000 0.998 90 E CA 1.618 57.995 56.400 -0.039 0.000 0.806 90 E CB 0.237 29.930 29.700 -0.011 0.000 0.738 90 E HN 0.827 nan 8.360 nan 0.000 0.459 91 A N 0.954 123.770 122.820 -0.006 0.000 1.927 91 A HA -0.219 4.101 4.320 -0.000 0.000 0.220 91 A C 2.114 179.704 177.584 0.009 0.000 1.185 91 A CA 1.384 53.452 52.037 0.050 0.000 0.639 91 A CB -0.508 18.607 19.000 0.192 0.000 0.820 91 A HN 0.200 nan 8.150 nan 0.000 0.451 92 L N -1.021 120.135 121.223 -0.112 0.000 2.298 92 L HA 0.021 4.361 4.340 -0.000 0.000 0.209 92 L C 1.005 177.784 176.870 -0.151 0.000 1.084 92 L CA 0.253 54.986 54.840 -0.178 0.000 0.816 92 L CB -0.255 41.549 42.059 -0.425 0.000 0.967 92 L HN 0.378 nan 8.230 nan 0.000 0.460 93 E N 1.502 121.627 120.200 -0.124 0.000 2.651 93 E HA 0.083 4.433 4.350 -0.000 0.000 0.236 93 E C 0.526 177.124 176.600 -0.004 0.000 1.422 93 E CA -0.156 56.220 56.400 -0.039 0.000 1.534 93 E CB -0.093 29.602 29.700 -0.007 0.000 1.381 93 E HN 0.329 nan 8.360 nan 0.000 0.435 94 G N 0.000 108.797 108.800 -0.005 0.000 5.446 94 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 94 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 94 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 94 G HN 0.000 nan 8.290 nan 0.000 0.925