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 1i3g_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVLTQSHKF MSTSVGDRVS ITcKASXXQD VGXXXXXXTA VAWYQQKPGQ DATA SEQUENCE SPKLLIYWXX XXXXXXASTR HTGVPDRFTG SGSGXXTDFT LTISNVQSED DATA SEQUENCE LADYFcQQYS SXXXXXXXXX XXXXXXXXXX XXXXYPLTFG AGTKLEL 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.303 176.300 0.005 0.000 2.045 1 D CA 0.000 54.007 54.000 0.012 0.000 0.868 1 D CB 0.000 40.809 40.800 0.015 0.000 0.688 2 I N 2.734 123.301 120.570 -0.006 0.000 2.436 2 I HA 0.209 4.377 4.170 -0.002 0.000 0.289 2 I C 0.201 176.309 176.117 -0.013 0.000 1.083 2 I CA -0.428 60.863 61.300 -0.015 0.000 1.372 2 I CB 0.727 38.703 38.000 -0.040 0.000 1.408 2 I HN 0.073 nan 8.210 nan 0.000 0.516 3 V N 7.969 127.884 119.914 0.000 0.000 2.567 3 V HA 0.320 4.439 4.120 -0.002 0.000 0.289 3 V C 0.205 176.303 176.094 0.007 0.000 1.049 3 V CA -0.525 61.781 62.300 0.009 0.000 0.969 3 V CB 1.560 33.394 31.823 0.019 0.000 0.995 3 V HN 0.468 nan 8.190 nan 0.000 0.471 4 L N 4.260 125.489 121.223 0.010 0.000 2.316 4 L HA 0.483 4.822 4.340 -0.002 0.000 0.280 4 L C -0.230 176.661 176.870 0.035 0.000 1.006 4 L CA -0.227 54.617 54.840 0.006 0.000 0.836 4 L CB 1.875 43.913 42.059 -0.035 0.000 1.221 4 L HN 0.643 nan 8.230 nan 0.000 0.418 5 T N 2.106 116.686 114.554 0.042 0.000 2.756 5 T HA 0.342 4.691 4.350 -0.002 0.000 0.290 5 T C -0.188 174.546 174.700 0.056 0.000 0.985 5 T CA -0.624 61.504 62.100 0.048 0.000 0.955 5 T CB 1.219 70.111 68.868 0.040 0.000 0.930 5 T HN 0.445 nan 8.240 nan 0.000 0.451 6 Q N 1.775 121.612 119.800 0.062 0.000 2.261 6 Q HA 0.274 4.612 4.340 -0.002 0.000 0.252 6 Q C 1.384 177.394 176.000 0.016 0.000 0.915 6 Q CA -0.568 55.281 55.803 0.076 0.000 0.915 6 Q CB 1.305 30.105 28.738 0.105 0.000 1.204 6 Q HN 0.884 nan 8.270 nan 0.000 0.421 7 S N 2.639 118.314 115.700 -0.041 0.000 2.427 7 S HA -0.249 4.219 4.470 -0.002 0.000 0.231 7 S C 0.325 174.755 174.600 -0.284 0.000 1.045 7 S CA 1.367 59.422 58.200 -0.243 0.000 1.154 7 S CB -0.566 62.379 63.200 -0.425 0.000 1.093 7 S HN 0.714 nan 8.310 nan 0.000 0.422 8 H N -0.843 118.262 119.070 0.058 0.000 2.710 8 H HA 0.651 5.207 4.556 -0.001 0.000 0.361 8 H C 0.650 175.974 175.328 -0.006 0.000 1.175 8 H CA -1.007 55.070 56.048 0.047 0.000 1.206 8 H CB 1.311 31.114 29.762 0.067 0.000 1.750 8 H HN 0.012 nan 8.280 nan 0.000 0.553 9 K N 0.380 120.840 120.400 0.099 0.000 2.128 9 K HA 0.204 4.523 4.320 -0.002 0.000 0.202 9 K C -0.709 175.613 176.600 -0.464 0.000 1.050 9 K CA 0.788 56.944 56.287 -0.218 0.000 0.966 9 K CB 0.499 32.848 32.500 -0.252 0.000 0.759 9 K HN 0.314 nan 8.250 nan 0.000 0.454 10 F N -0.536 119.472 119.950 0.096 0.000 2.561 10 F HA 0.537 5.064 4.527 0.001 0.000 0.321 10 F C -0.365 175.464 175.800 0.049 0.000 1.065 10 F CA -0.912 57.125 58.000 0.062 0.000 0.934 10 F CB 1.755 40.773 39.000 0.031 0.000 1.215 10 F HN -0.302 nan 8.300 nan 0.000 0.471 11 M N 1.563 121.301 119.600 0.229 0.000 2.277 11 M HA 0.378 4.857 4.480 -0.002 0.000 0.282 11 M C -1.366 174.996 176.300 0.104 0.000 1.074 11 M CA -0.184 55.190 55.300 0.123 0.000 0.954 11 M CB 2.127 34.803 32.600 0.127 0.000 1.672 11 M HN 0.610 nan 8.290 nan 0.000 0.471 12 S N 1.318 117.050 115.700 0.053 0.000 2.617 12 S HA 0.875 5.343 4.470 -0.002 0.000 0.283 12 S C -0.448 174.167 174.600 0.024 0.000 1.189 12 S CA -0.520 57.703 58.200 0.039 0.000 1.036 12 S CB 2.009 65.218 63.200 0.015 0.000 1.014 12 S HN 0.773 nan 8.310 nan 0.000 0.522 13 T N 0.320 114.887 114.554 0.022 0.000 2.820 13 T HA 0.414 4.762 4.350 -0.002 0.000 0.326 13 T C -1.740 172.967 174.700 0.013 0.000 1.856 13 T CA -0.445 61.662 62.100 0.011 0.000 1.023 13 T CB 0.887 69.759 68.868 0.007 0.000 1.810 13 T HN 0.511 nan 8.240 nan 0.000 0.514 14 S N 0.730 116.432 115.700 0.004 0.000 2.599 14 S HA 0.732 5.200 4.470 -0.002 0.000 0.287 14 S C -0.323 174.276 174.600 -0.002 0.000 1.105 14 S CA -0.489 57.714 58.200 0.005 0.000 0.899 14 S CB 1.386 64.587 63.200 0.002 0.000 1.100 14 S HN 0.840 nan 8.310 nan 0.000 0.482 15 V N 3.020 122.935 119.914 0.001 0.000 2.902 15 V HA 0.228 4.346 4.120 -0.002 0.000 0.297 15 V C 1.805 177.890 176.094 -0.015 0.000 1.230 15 V CA 1.748 64.044 62.300 -0.005 0.000 1.344 15 V CB -0.351 31.473 31.823 0.001 0.000 0.889 15 V HN 1.410 nan 8.190 nan 0.000 0.515 16 G N 2.866 111.650 108.800 -0.026 0.000 2.308 16 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.221 16 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.221 16 G C 0.023 174.899 174.900 -0.040 0.000 1.032 16 G CA 0.145 45.227 45.100 -0.031 0.000 0.623 16 G HN 0.698 nan 8.290 nan 0.000 0.506 17 D N 0.258 120.635 120.400 -0.038 0.000 2.414 17 D HA 0.525 5.164 4.640 -0.002 0.000 0.251 17 D C 0.752 177.013 176.300 -0.065 0.000 1.252 17 D CA -0.049 53.925 54.000 -0.043 0.000 0.999 17 D CB 0.572 41.353 40.800 -0.032 0.000 1.093 17 D HN 0.482 nan 8.370 nan 0.000 0.515 18 R N 0.097 120.558 120.500 -0.065 0.000 2.437 18 R HA 0.536 4.874 4.340 -0.002 0.000 0.310 18 R C -1.604 174.647 176.300 -0.081 0.000 0.955 18 R CA -0.596 55.452 56.100 -0.087 0.000 0.851 18 R CB 0.940 31.195 30.300 -0.076 0.000 1.161 18 R HN 0.158 nan 8.270 nan 0.000 0.446 19 V N 2.304 122.152 119.914 -0.112 0.000 2.769 19 V HA 0.515 4.633 4.120 -0.002 0.000 0.312 19 V C -0.595 175.419 176.094 -0.134 0.000 1.061 19 V CA -0.783 61.456 62.300 -0.101 0.000 0.931 19 V CB 2.266 34.028 31.823 -0.103 0.000 1.010 19 V HN 0.804 nan 8.190 nan 0.000 0.433 20 S N 3.878 119.519 115.700 -0.098 0.000 2.647 20 S HA 0.706 5.174 4.470 -0.002 0.000 0.300 20 S C -0.689 173.857 174.600 -0.090 0.000 1.129 20 S CA -0.376 57.754 58.200 -0.118 0.000 1.029 20 S CB 1.176 64.331 63.200 -0.075 0.000 1.007 20 S HN 0.531 nan 8.310 nan 0.000 0.484 21 I N 3.058 123.532 120.570 -0.160 0.000 2.441 21 I HA 0.451 4.619 4.170 -0.002 0.000 0.295 21 I C 0.416 176.548 176.117 0.025 0.000 0.994 21 I CA -0.562 60.696 61.300 -0.071 0.000 1.144 21 I CB 2.044 39.971 38.000 -0.121 0.000 1.314 21 I HN 0.571 nan 8.210 nan 0.000 0.445 22 T N 1.598 116.232 114.554 0.133 0.000 2.918 22 T HA 0.546 4.895 4.350 -0.002 0.000 0.286 22 T C -0.752 174.149 174.700 0.336 0.000 1.026 22 T CA -0.772 61.463 62.100 0.225 0.000 1.031 22 T CB 1.826 70.749 68.868 0.092 0.000 1.046 22 T HN 0.679 nan 8.240 nan 0.000 0.479 23 c N 2.923 121.756 118.600 0.388 0.000 2.446 23 c HA 0.734 5.302 4.570 -0.002 0.000 0.329 23 c C -0.591 173.653 174.090 0.256 0.000 1.166 23 c CA -0.695 55.794 56.329 0.266 0.000 1.341 23 c CB 0.150 42.740 42.510 0.134 0.000 1.970 23 c HN 1.145 nan 8.230 nan 0.000 0.452 24 K N 4.675 125.169 120.400 0.157 0.000 2.323 24 K HA 0.764 5.083 4.320 -0.002 0.000 0.259 24 K C -0.334 176.337 176.600 0.117 0.000 0.947 24 K CA -0.181 56.190 56.287 0.140 0.000 0.819 24 K CB 1.562 34.107 32.500 0.076 0.000 1.109 24 K HN 0.851 nan 8.250 nan 0.000 0.429 25 A N 2.561 125.472 122.820 0.152 0.000 2.304 25 A HA 0.436 4.755 4.320 -0.002 0.000 0.301 25 A C -0.015 177.607 177.584 0.063 0.000 1.132 25 A CA -0.574 51.519 52.037 0.093 0.000 0.819 25 A CB 0.754 19.828 19.000 0.124 0.000 1.094 25 A HN 0.891 nan 8.150 nan 0.000 0.492 30 D N 1.255 121.675 120.400 0.033 0.000 2.383 30 D HA 0.144 4.783 4.640 -0.002 0.000 0.252 30 D C 0.339 176.665 176.300 0.044 0.000 1.166 30 D CA 0.277 54.307 54.000 0.051 0.000 0.879 30 D CB 1.186 42.006 40.800 0.032 0.000 1.164 30 D HN 0.399 nan 8.370 nan 0.000 0.462 31 V N 1.191 121.156 119.914 0.084 0.000 3.070 31 V HA 0.440 4.559 4.120 -0.002 0.000 0.345 31 V C 0.866 176.994 176.094 0.055 0.000 1.403 31 V CA 0.279 62.586 62.300 0.011 0.000 1.155 31 V CB -0.200 31.562 31.823 -0.101 0.000 1.140 31 V HN 0.796 nan 8.190 nan 0.000 0.505 40 A N 1.398 124.151 122.820 -0.113 0.000 3.029 40 A HA 0.650 4.969 4.320 -0.002 0.000 0.251 40 A C 0.222 177.142 177.584 -1.105 0.000 1.749 40 A CA -0.166 51.383 52.037 -0.813 0.000 1.386 40 A CB -0.565 17.928 19.000 -0.845 0.000 1.043 40 A HN 0.549 nan 8.150 nan 0.000 0.638 41 V N 0.343 119.850 119.914 -0.677 0.000 2.656 41 V HA 0.744 4.863 4.120 -0.002 0.000 0.307 41 V C 0.194 176.155 176.094 -0.222 0.000 1.051 41 V CA -0.219 61.712 62.300 -0.615 0.000 0.893 41 V CB 1.728 32.882 31.823 -1.115 0.000 0.999 41 V HN 0.756 nan 8.190 nan 0.000 0.426 42 A N 3.775 126.475 122.820 -0.201 0.000 2.374 42 A HA 0.907 5.226 4.320 -0.002 0.000 0.317 42 A C -1.826 175.583 177.584 -0.291 0.000 1.094 42 A CA -0.554 51.404 52.037 -0.132 0.000 0.765 42 A CB 1.201 20.118 19.000 -0.138 0.000 1.268 42 A HN 0.790 nan 8.150 nan 0.000 0.438 43 W N 0.213 121.435 121.300 -0.130 0.000 2.632 43 W HA 0.671 5.329 4.660 -0.002 0.000 0.328 43 W C -1.052 175.383 176.519 -0.139 0.000 1.044 43 W CA 0.085 57.436 57.345 0.009 0.000 1.225 43 W CB 1.549 31.052 29.460 0.072 0.000 1.396 43 W HN 0.628 nan 8.180 nan 0.000 0.499 44 Y N 1.003 121.577 120.300 0.457 0.000 2.524 44 Y HA 0.396 4.945 4.550 -0.003 0.000 0.344 44 Y C -0.097 175.990 175.900 0.313 0.000 1.012 44 Y CA -1.288 57.005 58.100 0.321 0.000 1.068 44 Y CB 2.230 40.857 38.460 0.278 0.000 1.249 44 Y HN 0.278 nan 8.280 nan 0.000 0.468 45 Q N 2.480 122.456 119.800 0.294 0.000 2.333 45 Q HA 0.397 4.736 4.340 -0.002 0.000 0.267 45 Q C -1.627 174.386 176.000 0.022 0.000 1.012 45 Q CA -0.843 54.943 55.803 -0.029 0.000 0.824 45 Q CB 1.913 30.606 28.738 -0.075 0.000 1.290 45 Q HN 0.793 nan 8.270 nan 0.000 0.449 46 Q N 3.778 123.546 119.800 -0.054 0.000 2.274 46 Q HA 0.371 4.709 4.340 -0.002 0.000 0.268 46 Q C -1.453 174.530 176.000 -0.028 0.000 1.015 46 Q CA -0.611 55.211 55.803 0.031 0.000 0.775 46 Q CB 1.541 30.390 28.738 0.185 0.000 1.256 46 Q HN 0.496 nan 8.270 nan 0.000 0.442 47 K N 3.654 124.046 120.400 -0.013 0.000 2.095 47 K HA 0.481 4.800 4.320 -0.002 0.000 0.252 47 K C -2.499 174.106 176.600 0.009 0.000 0.977 47 K CA -1.921 54.362 56.287 -0.007 0.000 0.900 47 K CB 1.060 33.562 32.500 0.004 0.000 1.060 47 K HN 0.460 nan 8.250 nan 0.000 0.449 48 P HA -0.046 nan 4.420 nan 0.000 0.265 48 P C 0.349 177.655 177.300 0.010 0.000 1.193 48 P CA 0.763 63.873 63.100 0.017 0.000 0.765 48 P CB 0.333 32.046 31.700 0.022 0.000 0.823 49 G N 1.243 110.045 108.800 0.004 0.000 2.168 49 G HA2 -0.261 3.698 3.960 -0.002 0.000 0.257 49 G HA3 -0.261 3.698 3.960 -0.002 0.000 0.257 49 G C -0.039 174.858 174.900 -0.005 0.000 0.997 49 G CA -0.028 45.071 45.100 -0.002 0.000 0.708 49 G HN 0.594 nan 8.290 nan 0.000 0.520 50 Q N -0.766 119.031 119.800 -0.006 0.000 2.528 50 Q HA 0.651 4.990 4.340 -0.002 0.000 0.289 50 Q C 0.004 175.993 176.000 -0.019 0.000 1.091 50 Q CA -0.332 55.466 55.803 -0.007 0.000 0.797 50 Q CB 1.894 30.634 28.738 0.004 0.000 1.466 50 Q HN 0.509 nan 8.270 nan 0.000 0.436 51 S N 0.001 115.689 115.700 -0.021 0.000 2.616 51 S HA 0.580 5.049 4.470 -0.002 0.000 0.277 51 S C -2.483 172.105 174.600 -0.020 0.000 1.234 51 S CA -1.280 56.894 58.200 -0.043 0.000 1.028 51 S CB 0.648 63.821 63.200 -0.045 0.000 0.988 51 S HN 0.264 nan 8.310 nan 0.000 0.522 52 P HA 0.212 nan 4.420 nan 0.000 0.267 52 P C -0.803 176.570 177.300 0.122 0.000 1.200 52 P CA -0.215 62.898 63.100 0.022 0.000 0.772 52 P CB 0.360 31.962 31.700 -0.162 0.000 0.855 53 K N 2.879 123.408 120.400 0.215 0.000 2.376 53 K HA 0.384 4.702 4.320 -0.002 0.000 0.257 53 K C -0.969 175.781 176.600 0.250 0.000 0.939 53 K CA -0.970 55.434 56.287 0.196 0.000 0.809 53 K CB 0.848 33.412 32.500 0.106 0.000 1.121 53 K HN 0.245 nan 8.250 nan 0.000 0.425 54 L N 5.076 126.385 121.223 0.143 0.000 2.410 54 L HA 0.071 4.410 4.340 -0.002 0.000 0.273 54 L C -0.155 176.687 176.870 -0.048 0.000 1.152 54 L CA 0.225 54.957 54.840 -0.180 0.000 0.855 54 L CB 0.656 42.482 42.059 -0.388 0.000 1.129 54 L HN 0.838 nan 8.230 nan 0.000 0.463 55 L N 5.520 126.694 121.223 -0.081 0.000 2.541 55 L HA 0.387 4.725 4.340 -0.002 0.000 0.187 55 L C 0.132 177.046 176.870 0.073 0.000 1.098 55 L CA 0.776 55.600 54.840 -0.026 0.000 0.846 55 L CB -0.099 41.905 42.059 -0.092 0.000 1.151 55 L HN 0.429 nan 8.230 nan 0.000 0.492 56 I N -0.667 119.968 120.570 0.109 0.000 2.647 56 I HA 0.324 4.493 4.170 -0.002 0.000 0.295 56 I C -0.935 175.290 176.117 0.181 0.000 1.078 56 I CA -0.802 60.590 61.300 0.154 0.000 1.048 56 I CB 1.657 39.803 38.000 0.245 0.000 1.239 56 I HN 0.172 nan 8.210 nan 0.000 0.421 57 Y N 1.344 121.683 120.300 0.064 0.000 2.609 57 Y HA 0.730 5.279 4.550 -0.002 0.000 0.342 57 Y C -0.742 175.272 175.900 0.189 0.000 1.058 57 Y CA -1.701 56.397 58.100 -0.003 0.000 1.055 57 Y CB 0.846 39.180 38.460 -0.210 0.000 1.292 57 Y HN 0.704 nan 8.280 nan 0.000 0.476 68 S N -0.076 115.738 115.700 0.191 0.000 2.900 68 S HA 0.324 4.793 4.470 -0.002 0.000 0.253 68 S C 0.046 174.656 174.600 0.017 0.000 1.029 68 S CA 0.556 58.821 58.200 0.109 0.000 1.096 68 S CB 0.056 63.313 63.200 0.095 0.000 1.067 68 S HN 0.347 nan 8.310 nan 0.000 0.610 69 T N 3.204 117.705 114.554 -0.088 0.000 2.771 69 T HA 0.380 4.729 4.350 -0.002 0.000 0.291 69 T C -0.062 174.480 174.700 -0.263 0.000 0.954 69 T CA -0.351 61.593 62.100 -0.260 0.000 1.045 69 T CB 0.918 69.446 68.868 -0.566 0.000 0.917 69 T HN 0.253 nan 8.240 nan 0.000 0.484 70 R N 2.046 122.497 120.500 -0.081 0.000 2.390 70 R HA 0.180 4.518 4.340 -0.002 0.000 0.291 70 R C 0.487 176.876 176.300 0.148 0.000 1.070 70 R CA -0.489 55.636 56.100 0.041 0.000 1.014 70 R CB 0.491 30.831 30.300 0.066 0.000 1.007 70 R HN 0.701 nan 8.270 nan 0.000 0.466 71 H N 1.239 120.400 119.070 0.151 0.000 2.547 71 H HA 0.073 4.628 4.556 -0.002 0.000 0.362 71 H C -0.455 174.955 175.328 0.136 0.000 1.181 71 H CA -0.463 55.738 56.048 0.256 0.000 1.376 71 H CB 1.068 30.949 29.762 0.199 0.000 1.488 71 H HN 0.464 nan 8.280 nan 0.000 0.583 72 T N 2.674 116.921 114.554 -0.511 0.000 2.734 72 T HA 0.150 4.499 4.350 -0.002 0.000 0.269 72 T C 1.143 175.634 174.700 -0.349 0.000 0.964 72 T CA 0.901 62.766 62.100 -0.392 0.000 1.226 72 T CB -0.305 68.333 68.868 -0.383 0.000 0.910 72 T HN 0.848 nan 8.240 nan 0.000 0.534 73 G N 2.368 111.091 108.800 -0.128 0.000 2.380 73 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.197 73 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.197 73 G C 0.099 175.005 174.900 0.010 0.000 1.001 73 G CA -0.459 44.609 45.100 -0.054 0.000 0.668 73 G HN 0.731 nan 8.290 nan 0.000 0.483 74 V N 4.267 124.197 119.914 0.026 0.000 2.555 74 V HA 0.446 4.564 4.120 -0.002 0.000 0.286 74 V C -1.036 175.141 176.094 0.139 0.000 1.044 74 V CA -0.968 61.370 62.300 0.063 0.000 1.026 74 V CB 1.101 32.936 31.823 0.019 0.000 0.981 74 V HN 0.336 nan 8.190 nan 0.000 0.480 75 P HA 0.120 nan 4.420 nan 0.000 0.275 75 P C 0.463 177.891 177.300 0.213 0.000 1.228 75 P CA -0.300 62.925 63.100 0.210 0.000 0.786 75 P CB 0.670 32.500 31.700 0.216 0.000 0.927 76 D N 2.594 123.057 120.400 0.105 0.000 2.357 76 D HA -0.228 4.411 4.640 -0.002 0.000 0.216 76 D C 1.473 177.785 176.300 0.020 0.000 0.973 76 D CA 0.701 54.739 54.000 0.063 0.000 0.912 76 D CB -0.175 40.643 40.800 0.029 0.000 0.900 76 D HN 0.421 nan 8.370 nan 0.000 0.501 77 R N -0.237 120.249 120.500 -0.023 0.000 2.152 77 R HA -0.069 4.270 4.340 -0.002 0.000 0.232 77 R C 0.142 176.239 176.300 -0.338 0.000 1.117 77 R CA 0.482 56.458 56.100 -0.208 0.000 0.981 77 R CB -0.073 30.033 30.300 -0.324 0.000 0.870 77 R HN 0.058 nan 8.270 nan 0.000 0.451 78 F N -0.004 119.924 119.950 -0.037 0.000 2.404 78 F HA 0.282 4.808 4.527 -0.003 0.000 0.345 78 F C -0.059 175.700 175.800 -0.068 0.000 1.110 78 F CA -0.107 57.852 58.000 -0.069 0.000 1.130 78 F CB 2.097 41.075 39.000 -0.037 0.000 1.129 78 F HN -0.250 nan 8.300 nan 0.000 0.500 79 T N 1.979 116.561 114.554 0.047 0.000 2.991 79 T HA 0.565 4.914 4.350 -0.002 0.000 0.303 79 T C -0.053 174.627 174.700 -0.033 0.000 1.015 79 T CA -0.910 61.196 62.100 0.010 0.000 1.007 79 T CB 1.517 70.372 68.868 -0.021 0.000 1.034 79 T HN 0.829 nan 8.240 nan 0.000 0.446 80 G N 1.531 110.335 108.800 0.007 0.000 2.434 80 G HA2 0.774 4.732 3.960 -0.002 0.000 0.330 80 G HA3 0.774 4.732 3.960 -0.002 0.000 0.330 80 G C -0.617 174.333 174.900 0.083 0.000 1.155 80 G CA -0.621 44.495 45.100 0.027 0.000 0.917 80 G HN 0.998 nan 8.290 nan 0.000 0.493 81 S N -1.451 114.334 115.700 0.141 0.000 2.611 81 S HA 0.902 5.370 4.470 -0.002 0.000 0.268 81 S C -0.160 174.529 174.600 0.148 0.000 1.156 81 S CA 0.080 58.350 58.200 0.117 0.000 0.817 81 S CB 1.436 64.660 63.200 0.040 0.000 1.122 81 S HN 2.650 nan 8.310 nan 0.000 0.466 82 G N -0.050 108.773 108.800 0.040 0.000 2.479 82 G HA2 0.462 4.421 3.960 -0.002 0.000 0.686 82 G HA3 0.462 4.421 3.960 -0.002 0.000 0.686 82 G C -0.536 174.241 174.900 -0.206 0.000 1.295 82 G CA 0.222 45.230 45.100 -0.154 0.000 0.922 82 G HN 2.542 nan 8.290 nan 0.000 0.582 83 S N -1.150 114.231 115.700 -0.532 0.000 2.597 83 S HA 0.986 5.454 4.470 -0.002 0.000 0.274 83 S C 0.640 175.018 174.600 -0.370 0.000 1.132 83 S CA 0.695 58.721 58.200 -0.289 0.000 0.835 83 S CB 1.204 64.378 63.200 -0.042 0.000 1.092 83 S HN 3.367 nan 8.310 nan 0.000 0.457 88 D N 1.269 121.407 120.400 -0.437 0.000 2.481 88 D HA 0.528 5.166 4.640 -0.002 0.000 0.246 88 D C -1.121 174.788 176.300 -0.651 0.000 1.109 88 D CA -0.095 53.710 54.000 -0.324 0.000 0.845 88 D CB 1.242 41.938 40.800 -0.173 0.000 1.160 88 D HN 0.266 nan 8.370 nan 0.000 0.534 89 F N 0.303 120.329 119.950 0.128 0.000 2.561 89 F HA 0.505 5.030 4.527 -0.003 0.000 0.321 89 F C 0.543 176.536 175.800 0.321 0.000 1.065 89 F CA -0.541 57.596 58.000 0.227 0.000 0.934 89 F CB 2.347 41.499 39.000 0.252 0.000 1.215 89 F HN -0.070 nan 8.300 nan 0.000 0.471 90 T N 3.312 118.120 114.554 0.423 0.000 2.952 90 T HA 0.413 4.762 4.350 -0.002 0.000 0.305 90 T C -1.526 173.085 174.700 -0.149 0.000 1.064 90 T CA -0.592 61.607 62.100 0.164 0.000 1.008 90 T CB 1.824 70.715 68.868 0.038 0.000 1.078 90 T HN 0.509 nan 8.240 nan 0.000 0.459 91 L N 2.748 123.603 121.223 -0.614 0.000 2.296 91 L HA 0.669 5.007 4.340 -0.002 0.000 0.286 91 L C -0.891 175.698 176.870 -0.468 0.000 1.023 91 L CA -0.326 53.975 54.840 -0.899 0.000 0.812 91 L CB 1.436 42.458 42.059 -1.729 0.000 1.223 91 L HN 0.713 nan 8.230 nan 0.000 0.421 92 T N 6.205 120.576 114.554 -0.304 0.000 2.841 92 T HA 0.537 4.886 4.350 -0.002 0.000 0.285 92 T C -0.200 174.356 174.700 -0.240 0.000 0.991 92 T CA -0.234 61.730 62.100 -0.226 0.000 0.966 92 T CB 1.322 70.100 68.868 -0.151 0.000 0.962 92 T HN 0.403 nan 8.240 nan 0.000 0.438 93 I N 3.113 123.508 120.570 -0.291 0.000 2.371 93 I HA 0.200 4.369 4.170 -0.002 0.000 0.282 93 I C 1.570 177.522 176.117 -0.276 0.000 1.031 93 I CA -0.601 60.452 61.300 -0.413 0.000 1.180 93 I CB 1.534 39.251 38.000 -0.472 0.000 1.336 93 I HN 0.720 nan 8.210 nan 0.000 0.467 94 S N 3.424 118.978 115.700 -0.243 0.000 2.383 94 S HA -0.136 4.332 4.470 -0.002 0.000 0.227 94 S C 0.947 175.464 174.600 -0.139 0.000 1.026 94 S CA 0.741 58.845 58.200 -0.160 0.000 0.981 94 S CB -0.107 63.016 63.200 -0.129 0.000 0.818 94 S HN 0.777 nan 8.310 nan 0.000 0.472 95 N N 1.103 119.705 118.700 -0.164 0.000 2.750 95 N HA 0.243 4.981 4.740 -0.002 0.000 0.253 95 N C -1.250 174.181 175.510 -0.131 0.000 1.408 95 N CA -0.265 52.713 53.050 -0.120 0.000 0.780 95 N CB 1.451 39.882 38.487 -0.093 0.000 1.191 95 N HN 0.053 nan 8.380 nan 0.000 0.511 96 V N 3.237 123.077 119.914 -0.123 0.000 2.486 96 V HA -0.096 4.022 4.120 -0.002 0.000 0.290 96 V C 0.619 176.686 176.094 -0.045 0.000 0.991 96 V CA 0.517 62.760 62.300 -0.095 0.000 1.142 96 V CB 0.159 31.946 31.823 -0.060 0.000 0.926 96 V HN 0.543 nan 8.190 nan 0.000 0.472 97 Q N 3.013 122.796 119.800 -0.028 0.000 2.180 97 Q HA 0.405 4.743 4.340 -0.002 0.000 0.241 97 Q C 1.442 177.464 176.000 0.037 0.000 0.970 97 Q CA -0.454 55.352 55.803 0.006 0.000 0.919 97 Q CB 1.094 29.842 28.738 0.016 0.000 1.222 97 Q HN 0.632 nan 8.270 nan 0.000 0.482 98 S N 0.878 116.602 115.700 0.040 0.000 2.382 98 S HA -0.188 4.280 4.470 -0.002 0.000 0.228 98 S C 1.310 175.954 174.600 0.073 0.000 1.027 98 S CA 1.732 59.962 58.200 0.051 0.000 0.991 98 S CB -0.063 63.161 63.200 0.040 0.000 0.823 98 S HN 0.658 nan 8.310 nan 0.000 0.469 99 E N 0.714 120.963 120.200 0.081 0.000 2.510 99 E HA -0.143 4.206 4.350 -0.002 0.000 0.202 99 E C 0.133 176.826 176.600 0.155 0.000 1.072 99 E CA 0.976 57.438 56.400 0.103 0.000 0.883 99 E CB -0.178 29.582 29.700 0.100 0.000 0.818 99 E HN 0.348 nan 8.360 nan 0.000 0.548 100 D N 0.769 121.277 120.400 0.179 0.000 2.349 100 D HA 0.121 4.760 4.640 -0.002 0.000 0.214 100 D C 0.111 176.589 176.300 0.296 0.000 1.063 100 D CA 0.106 54.284 54.000 0.297 0.000 0.847 100 D CB 0.184 41.132 40.800 0.246 0.000 0.933 100 D HN 0.221 nan 8.370 nan 0.000 0.513 101 L N 1.178 122.508 121.223 0.179 0.000 2.385 101 L HA 0.471 4.810 4.340 -0.002 0.000 0.281 101 L C 0.450 177.382 176.870 0.104 0.000 1.106 101 L CA -0.144 54.788 54.840 0.153 0.000 0.856 101 L CB 0.355 42.475 42.059 0.102 0.000 1.186 101 L HN -0.083 nan 8.230 nan 0.000 0.453 102 A N 2.892 125.760 122.820 0.081 0.000 2.438 102 A HA 0.495 4.814 4.320 -0.002 0.000 0.301 102 A C -1.793 175.663 177.584 -0.215 0.000 1.101 102 A CA -0.839 51.141 52.037 -0.096 0.000 0.621 102 A CB 0.647 19.522 19.000 -0.209 0.000 1.350 102 A HN 0.508 nan 8.150 nan 0.000 0.496 103 D N -0.517 119.699 120.400 -0.307 0.000 2.264 103 D HA 0.616 5.254 4.640 -0.002 0.000 0.249 103 D C -1.419 174.507 176.300 -0.624 0.000 1.070 103 D CA 0.902 54.681 54.000 -0.367 0.000 0.912 103 D CB 0.670 41.281 40.800 -0.315 0.000 1.193 103 D HN 0.350 nan 8.370 nan 0.000 0.427 104 Y N 0.903 121.035 120.300 -0.281 0.000 2.373 104 Y HA 0.475 5.023 4.550 -0.003 0.000 0.336 104 Y C -0.902 174.903 175.900 -0.159 0.000 0.979 104 Y CA -0.853 57.224 58.100 -0.038 0.000 1.080 104 Y CB 0.987 39.525 38.460 0.130 0.000 1.190 104 Y HN 0.243 nan 8.280 nan 0.000 0.446 105 F N 2.134 122.363 119.950 0.465 0.000 2.546 105 F HA 0.683 5.209 4.527 -0.002 0.000 0.320 105 F C -0.066 175.853 175.800 0.198 0.000 1.076 105 F CA -1.228 56.964 58.000 0.319 0.000 0.928 105 F CB 1.392 40.550 39.000 0.262 0.000 1.189 105 F HN 0.528 nan 8.300 nan 0.000 0.465 106 c N 1.239 119.839 118.600 0.001 0.000 2.435 106 c HA 0.846 5.415 4.570 -0.002 0.000 0.333 106 c C -0.720 173.235 174.090 -0.225 0.000 1.202 106 c CA -0.645 55.309 56.329 -0.627 0.000 1.830 106 c CB 1.327 43.041 42.510 -1.327 0.000 2.326 106 c HN 0.899 nan 8.230 nan 0.000 0.507 107 Q N 1.446 121.052 119.800 -0.323 0.000 2.389 107 Q HA 0.401 4.739 4.340 -0.002 0.000 0.277 107 Q C -1.608 174.159 176.000 -0.389 0.000 1.082 107 Q CA -0.173 55.395 55.803 -0.393 0.000 0.810 107 Q CB 2.255 30.721 28.738 -0.453 0.000 1.374 107 Q HN 0.917 nan 8.270 nan 0.000 0.422 108 Q N 3.002 122.564 119.800 -0.396 0.000 2.293 108 Q HA 0.189 4.527 4.340 -0.002 0.000 0.261 108 Q C -1.515 174.325 176.000 -0.267 0.000 0.960 108 Q CA -0.293 55.282 55.803 -0.380 0.000 0.882 108 Q CB 0.879 29.427 28.738 -0.316 0.000 1.275 108 Q HN 0.820 nan 8.270 nan 0.000 0.445 109 Y N 1.554 121.665 120.300 -0.314 0.000 2.698 109 Y HA 0.326 4.874 4.550 -0.002 0.000 0.261 109 Y C 0.852 176.597 175.900 -0.258 0.000 1.104 109 Y CA 0.040 57.964 58.100 -0.293 0.000 1.145 109 Y CB -0.011 38.262 38.460 -0.312 0.000 1.191 109 Y HN 0.511 nan 8.280 nan 0.000 0.564 110 S N -0.115 115.402 115.700 -0.305 0.000 2.421 110 S HA 0.216 4.685 4.470 -0.002 0.000 0.224 110 S C 0.745 175.223 174.600 -0.203 0.000 1.035 110 S CA 0.704 58.773 58.200 -0.218 0.000 0.953 110 S CB -0.368 62.724 63.200 -0.181 0.000 0.810 110 S HN 0.510 nan 8.310 nan 0.000 0.497 136 P HA 0.328 nan 4.420 nan 0.000 0.277 136 P C -0.799 176.575 177.300 0.122 0.000 1.240 136 P CA -0.416 62.790 63.100 0.177 0.000 0.798 136 P CB 1.278 33.023 31.700 0.074 0.000 0.979 137 L N 1.773 123.083 121.223 0.146 0.000 2.453 137 L HA 0.244 4.582 4.340 -0.002 0.000 0.272 137 L C 1.135 177.953 176.870 -0.086 0.000 1.182 137 L CA 0.326 55.156 54.840 -0.016 0.000 0.858 137 L CB 0.073 42.117 42.059 -0.024 0.000 1.120 137 L HN 0.574 nan 8.230 nan 0.000 0.474 138 T N -1.007 113.423 114.554 -0.207 0.000 2.906 138 T HA 0.709 5.057 4.350 -0.002 0.000 0.295 138 T C -0.685 173.824 174.700 -0.317 0.000 1.075 138 T CA -0.730 61.288 62.100 -0.137 0.000 1.005 138 T CB 1.744 70.584 68.868 -0.046 0.000 1.136 138 T HN 0.165 nan 8.240 nan 0.000 0.498 139 F N -0.176 119.739 119.950 -0.057 0.000 2.598 139 F HA 0.756 5.282 4.527 -0.002 0.000 0.327 139 F C 1.091 176.891 175.800 -0.001 0.000 1.057 139 F CA -0.730 57.241 58.000 -0.048 0.000 0.957 139 F CB 1.728 40.669 39.000 -0.099 0.000 1.278 139 F HN 1.009 nan 8.300 nan 0.000 0.484 140 G N -0.268 108.688 108.800 0.260 0.000 2.528 140 G HA2 0.460 4.419 3.960 -0.002 0.000 0.289 140 G HA3 0.460 4.419 3.960 -0.002 0.000 0.289 140 G C 0.496 175.569 174.900 0.288 0.000 1.192 140 G CA -0.200 45.014 45.100 0.189 0.000 0.921 140 G HN 0.880 nan 8.290 nan 0.000 0.512 141 A N -0.679 122.254 122.820 0.188 0.000 2.067 141 A HA 0.496 4.815 4.320 -0.002 0.000 0.219 141 A C 1.519 179.213 177.584 0.183 0.000 1.158 141 A CA 1.666 53.810 52.037 0.178 0.000 0.661 141 A CB -0.837 18.215 19.000 0.086 0.000 0.801 141 A HN 2.556 nan 8.150 nan 0.000 0.452 142 G N -3.067 105.768 108.800 0.059 0.000 2.587 142 G HA2 0.232 4.190 3.960 -0.002 0.000 0.686 142 G HA3 0.232 4.190 3.960 -0.002 0.000 0.686 142 G C -0.591 174.181 174.900 -0.213 0.000 1.236 142 G CA -0.393 44.507 45.100 -0.332 0.000 0.820 142 G HN 0.717 nan 8.290 nan 0.000 0.645 143 T N 1.356 115.781 114.554 -0.215 0.000 2.949 143 T HA 0.501 4.849 4.350 -0.002 0.000 0.300 143 T C -0.006 174.656 174.700 -0.063 0.000 0.988 143 T CA -0.639 61.410 62.100 -0.086 0.000 0.993 143 T CB 1.634 70.546 68.868 0.074 0.000 0.984 143 T HN 0.709 nan 8.240 nan 0.000 0.442 144 K N 3.310 123.628 120.400 -0.138 0.000 2.258 144 K HA 0.453 4.772 4.320 -0.002 0.000 0.284 144 K C -0.823 175.861 176.600 0.140 0.000 1.051 144 K CA -0.773 55.505 56.287 -0.015 0.000 0.923 144 K CB 0.546 33.026 32.500 -0.034 0.000 1.046 144 K HN 0.314 nan 8.250 nan 0.000 0.474 145 L N 5.016 126.347 121.223 0.180 0.000 2.259 145 L HA 0.258 4.597 4.340 -0.002 0.000 0.288 145 L C -0.887 176.077 176.870 0.157 0.000 1.051 145 L CA 0.368 55.322 54.840 0.190 0.000 0.824 145 L CB 0.800 43.023 42.059 0.272 0.000 1.206 145 L HN 0.681 nan 8.230 nan 0.000 0.429 146 E N 3.448 123.733 120.200 0.141 0.000 2.320 146 E HA 0.520 4.868 4.350 -0.002 0.000 0.264 146 E C -0.732 175.911 176.600 0.071 0.000 0.923 146 E CA -0.962 55.502 56.400 0.106 0.000 0.796 146 E CB 1.888 31.653 29.700 0.109 0.000 1.262 146 E HN 0.404 nan 8.360 nan 0.000 0.428 147 L N 0.000 121.254 121.223 0.051 0.000 2.949 147 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 147 L CA 0.000 54.860 54.840 0.033 0.000 0.813 147 L CB 0.000 42.075 42.059 0.026 0.000 0.961 147 L HN 0.000 nan 8.230 nan 0.000 0.502