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 1bnj_1_A DATA FIRST_RESID 2 DATA SEQUENCE QVINTFDGVA DYLQTYHKLP DNYITKSEAQ ALGWVASKGN LADVAPGKSI DATA SEQUENCE GGDIFSNREG KLPGKSGRTW READINYTSG FRNSDRILYS SDWLIYKTTD DATA SEQUENCE HYQTFTKIR 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.956 176.000 -0.074 0.000 1.003 2 Q CA 0.000 nan 55.803 nan 0.000 1.022 2 Q CB 0.000 nan 28.738 nan 0.000 1.108 3 V N 0.209 120.070 119.914 -0.089 0.000 2.425 3 V HA 0.600 4.720 4.120 0.000 0.000 0.276 3 V C 0.288 176.325 176.094 -0.096 0.000 1.017 3 V CA -0.009 62.217 62.300 -0.124 0.000 1.062 3 V CB -0.997 30.741 31.823 -0.142 0.000 0.997 3 V HN 0.705 nan 8.190 nan 0.000 0.476 4 I N 6.594 127.097 120.570 -0.111 0.000 2.310 4 I HA 0.387 4.558 4.170 0.000 0.000 0.287 4 I C 0.539 176.634 176.117 -0.037 0.000 1.073 4 I CA -0.161 61.100 61.300 -0.065 0.000 1.216 4 I CB 0.742 38.688 38.000 -0.091 0.000 1.415 4 I HN 0.877 nan 8.210 nan 0.000 0.480 5 N N 3.570 122.244 118.700 -0.042 0.000 2.240 5 N HA 0.021 4.761 4.740 0.000 0.000 0.240 5 N C -0.099 175.365 175.510 -0.077 0.000 1.277 5 N CA -0.364 52.666 53.050 -0.033 0.000 0.873 5 N CB 0.411 38.833 38.487 -0.108 0.000 1.222 5 N HN 0.475 nan 8.380 nan 0.000 0.507 6 T N -2.885 111.633 114.554 -0.061 0.000 2.929 6 T HA 0.446 4.797 4.350 0.000 0.000 0.284 6 T C 0.940 175.597 174.700 -0.072 0.000 1.014 6 T CA -0.607 61.445 62.100 -0.080 0.000 1.051 6 T CB 0.709 69.585 68.868 0.014 0.000 1.028 6 T HN -0.131 nan 8.240 nan 0.000 0.485 7 F N 0.975 120.957 119.950 0.053 0.000 2.087 7 F HA -0.123 4.404 4.527 0.001 0.000 0.299 7 F C 2.347 178.176 175.800 0.048 0.000 1.100 7 F CA 1.796 59.826 58.000 0.051 0.000 1.226 7 F CB -0.474 38.549 39.000 0.039 0.000 0.983 7 F HN 0.634 nan 8.300 nan 0.000 0.479 8 D N -0.530 120.003 120.400 0.222 0.000 2.103 8 D HA -0.084 4.556 4.640 0.000 0.000 0.199 8 D C 2.532 178.897 176.300 0.108 0.000 0.978 8 D CA 1.471 55.555 54.000 0.139 0.000 0.829 8 D CB -0.924 39.938 40.800 0.102 0.000 0.981 8 D HN 0.340 nan 8.370 nan 0.000 0.464 9 G N 1.063 109.918 108.800 0.092 0.000 2.446 9 G HA2 -0.219 3.741 3.960 0.000 0.000 0.217 9 G HA3 -0.219 3.741 3.960 0.000 0.000 0.217 9 G C 1.868 176.838 174.900 0.117 0.000 1.168 9 G CA 0.934 46.090 45.100 0.092 0.000 0.771 9 G HN 0.223 nan 8.290 nan 0.000 0.551 10 V N 1.440 121.402 119.914 0.081 0.000 2.379 10 V HA -0.018 4.102 4.120 0.000 0.000 0.245 10 V C 3.288 179.435 176.094 0.088 0.000 1.044 10 V CA 1.687 64.023 62.300 0.060 0.000 1.036 10 V CB -0.862 30.960 31.823 -0.002 0.000 0.664 10 V HN 0.491 nan 8.190 nan 0.000 0.453 11 A N 0.590 123.476 122.820 0.111 0.000 1.869 11 A HA -0.320 4.000 4.320 0.000 0.000 0.218 11 A C 1.991 179.618 177.584 0.070 0.000 1.203 11 A CA 2.423 54.530 52.037 0.115 0.000 0.638 11 A CB -0.861 18.221 19.000 0.137 0.000 0.831 11 A HN 0.529 nan 8.150 nan 0.000 0.450 12 D N -2.104 118.334 120.400 0.064 0.000 2.178 12 D HA -0.138 4.503 4.640 0.000 0.000 0.201 12 D C 1.642 177.920 176.300 -0.037 0.000 0.980 12 D CA 1.379 55.382 54.000 0.004 0.000 0.842 12 D CB -0.405 40.404 40.800 0.013 0.000 0.948 12 D HN 0.620 nan 8.370 nan 0.000 0.472 13 Y N 1.219 121.484 120.300 -0.059 0.000 2.200 13 Y HA -0.102 4.448 4.550 0.001 0.000 0.290 13 Y C 2.208 178.007 175.900 -0.169 0.000 1.137 13 Y CA 1.045 59.131 58.100 -0.024 0.000 1.163 13 Y CB -0.324 38.160 38.460 0.041 0.000 0.988 13 Y HN -0.097 nan 8.280 nan 0.000 0.518 14 L N -0.203 121.029 121.223 0.015 0.000 2.012 14 L HA -0.305 4.036 4.340 0.000 0.000 0.210 14 L C 2.447 178.957 176.870 -0.600 0.000 1.073 14 L CA 1.830 56.554 54.840 -0.193 0.000 0.748 14 L CB -0.592 41.436 42.059 -0.051 0.000 0.891 14 L HN 0.282 nan 8.230 nan 0.000 0.431 15 Q N -1.165 118.384 119.800 -0.418 0.000 2.291 15 Q HA -0.127 4.214 4.340 0.000 0.000 0.205 15 Q C 1.973 177.563 176.000 -0.684 0.000 0.970 15 Q CA 1.724 57.268 55.803 -0.431 0.000 0.876 15 Q CB 0.004 28.654 28.738 -0.147 0.000 0.935 15 Q HN 0.566 nan 8.270 nan 0.000 0.455 16 T N -0.746 113.280 114.554 -0.881 0.000 2.925 16 T HA -0.023 4.327 4.350 0.000 0.000 0.245 16 T C 1.001 174.726 174.700 -1.626 0.000 1.025 16 T CA 0.734 62.135 62.100 -1.165 0.000 1.149 16 T CB -0.149 67.918 68.868 -1.335 0.000 0.866 16 T HN 0.221 nan 8.240 nan 0.000 0.437 17 Y N 0.594 120.325 120.300 -0.948 0.000 2.478 17 Y HA 0.247 4.798 4.550 0.001 0.000 0.261 17 Y C 0.561 176.043 175.900 -0.697 0.000 1.127 17 Y CA -0.911 56.726 58.100 -0.772 0.000 1.288 17 Y CB -0.865 37.163 38.460 -0.721 0.000 1.084 17 Y HN 0.440 nan 8.280 nan 0.000 0.530 18 H N 0.354 119.091 119.070 -0.556 0.000 2.741 18 H HA -0.204 4.353 4.556 0.000 0.000 0.305 18 H C -0.007 175.274 175.328 -0.078 0.000 1.169 18 H CA 0.896 56.505 56.048 -0.731 0.000 1.144 18 H CB -1.562 27.898 29.762 -0.504 0.000 1.397 18 H HN 0.389 nan 8.280 nan 0.000 0.409 19 K N -0.837 119.592 120.400 0.048 0.000 2.625 19 K HA 0.419 4.740 4.320 0.000 0.000 0.284 19 K C -1.150 175.565 176.600 0.192 0.000 0.984 19 K CA -1.030 55.371 56.287 0.191 0.000 0.865 19 K CB 1.474 34.095 32.500 0.201 0.000 1.468 19 K HN 0.062 nan 8.250 nan 0.000 0.407 20 L N 1.527 122.785 121.223 0.058 0.000 2.464 20 L HA 0.310 4.651 4.340 0.000 0.000 0.264 20 L C -1.873 174.923 176.870 -0.123 0.000 1.199 20 L CA -1.786 52.985 54.840 -0.115 0.000 0.818 20 L CB 0.367 42.297 42.059 -0.216 0.000 1.102 20 L HN 0.573 nan 8.230 nan 0.000 0.473 21 P HA 0.020 nan 4.420 nan 0.000 0.274 21 P C -0.520 176.725 177.300 -0.091 0.000 1.260 21 P CA -0.250 62.488 63.100 -0.604 0.000 0.793 21 P CB 0.416 31.689 31.700 -0.713 0.000 1.048 22 D N -0.281 120.067 120.400 -0.087 0.000 2.349 22 D HA -0.069 4.571 4.640 0.000 0.000 0.224 22 D C 0.965 177.228 176.300 -0.061 0.000 1.029 22 D CA 0.480 54.463 54.000 -0.028 0.000 0.879 22 D CB -0.485 40.295 40.800 -0.032 0.000 0.906 22 D HN 0.484 nan 8.370 nan 0.000 0.528 23 N N 0.227 118.841 118.700 -0.144 0.000 2.461 23 N HA -0.138 4.602 4.740 0.000 0.000 0.188 23 N C -0.147 175.111 175.510 -0.420 0.000 1.134 23 N CA 0.003 52.884 53.050 -0.282 0.000 0.878 23 N CB -0.112 38.170 38.487 -0.341 0.000 0.972 23 N HN 0.151 nan 8.380 nan 0.000 0.456 24 Y N 1.323 121.570 120.300 -0.088 0.000 2.387 24 Y HA 0.545 5.095 4.550 0.001 0.000 0.330 24 Y C 0.655 176.522 175.900 -0.054 0.000 1.133 24 Y CA -1.044 57.013 58.100 -0.072 0.000 1.152 24 Y CB 1.391 39.818 38.460 -0.054 0.000 1.215 24 Y HN -0.029 nan 8.280 nan 0.000 0.466 25 I N -1.111 119.518 120.570 0.098 0.000 2.894 25 I HA 0.669 4.840 4.170 0.000 0.000 0.302 25 I C -0.299 175.842 176.117 0.040 0.000 1.188 25 I CA -1.099 60.226 61.300 0.041 0.000 1.014 25 I CB 2.290 40.275 38.000 -0.025 0.000 1.242 25 I HN 0.555 nan 8.210 nan 0.000 0.430 26 T N 0.374 114.959 114.554 0.052 0.000 2.849 26 T HA 0.381 4.731 4.350 0.000 0.000 0.284 26 T C 0.755 175.480 174.700 0.041 0.000 1.004 26 T CA -0.489 61.648 62.100 0.062 0.000 1.021 26 T CB 1.482 70.399 68.868 0.083 0.000 1.013 26 T HN 0.814 nan 8.240 nan 0.000 0.527 27 K N 0.641 121.088 120.400 0.079 0.000 2.063 27 K HA -0.131 4.190 4.320 0.000 0.000 0.208 27 K C 2.756 179.488 176.600 0.221 0.000 1.048 27 K CA 1.753 58.145 56.287 0.173 0.000 0.928 27 K CB -0.403 32.264 32.500 0.280 0.000 0.713 27 K HN 0.799 nan 8.250 nan 0.000 0.442 28 S N 1.094 116.885 115.700 0.152 0.000 2.383 28 S HA -0.154 4.316 4.470 0.000 0.000 0.227 28 S C 1.841 176.509 174.600 0.112 0.000 1.026 28 S CA 1.025 59.301 58.200 0.127 0.000 0.981 28 S CB -0.213 63.042 63.200 0.091 0.000 0.818 28 S HN 0.291 nan 8.310 nan 0.000 0.472 29 E N 1.754 122.007 120.200 0.089 0.000 2.077 29 E HA -0.039 4.312 4.350 0.000 0.000 0.193 29 E C 2.445 179.092 176.600 0.078 0.000 0.989 29 E CA 1.057 57.498 56.400 0.069 0.000 0.800 29 E CB -0.422 29.305 29.700 0.046 0.000 0.746 29 E HN 0.715 nan 8.360 nan 0.000 0.452 30 A N 1.093 123.965 122.820 0.086 0.000 1.873 30 A HA -0.254 4.066 4.320 0.000 0.000 0.215 30 A C 2.058 179.816 177.584 0.290 0.000 1.186 30 A CA 1.442 53.544 52.037 0.108 0.000 0.616 30 A CB -0.483 18.453 19.000 -0.107 0.000 0.823 30 A HN 0.151 nan 8.150 nan 0.000 0.442 31 Q N -0.638 119.358 119.800 0.327 0.000 2.135 31 Q HA -0.116 4.225 4.340 0.000 0.000 0.204 31 Q C 2.276 178.360 176.000 0.141 0.000 0.981 31 Q CA 1.515 57.464 55.803 0.242 0.000 0.856 31 Q CB -0.402 28.434 28.738 0.164 0.000 0.902 31 Q HN 0.692 nan 8.270 nan 0.000 0.425 32 A N 0.242 123.132 122.820 0.116 0.000 2.067 32 A HA -0.089 4.231 4.320 0.000 0.000 0.219 32 A C 1.660 179.287 177.584 0.072 0.000 1.158 32 A CA 0.891 52.974 52.037 0.077 0.000 0.661 32 A CB -0.245 18.793 19.000 0.065 0.000 0.801 32 A HN 0.313 nan 8.150 nan 0.000 0.452 33 L N -1.514 119.764 121.223 0.091 0.000 2.628 33 L HA 0.275 4.615 4.340 0.000 0.000 0.229 33 L C 1.468 178.392 176.870 0.090 0.000 1.137 33 L CA 0.488 55.374 54.840 0.077 0.000 0.909 33 L CB 0.027 42.130 42.059 0.073 0.000 1.137 33 L HN 0.536 nan 8.230 nan 0.000 0.470 34 G N -1.078 107.784 108.800 0.103 0.000 2.159 34 G HA2 -0.295 3.665 3.960 0.000 0.000 0.227 34 G HA3 -0.295 3.665 3.960 0.000 0.000 0.227 34 G C -0.158 174.826 174.900 0.140 0.000 0.986 34 G CA -0.420 44.734 45.100 0.089 0.000 0.651 34 G HN 0.312 nan 8.290 nan 0.000 0.523 35 W N 1.738 123.033 121.300 -0.009 0.000 2.397 35 W HA 0.478 5.139 4.660 0.000 0.000 0.327 35 W C -0.055 176.456 176.519 -0.013 0.000 1.421 35 W CA -0.334 57.001 57.345 -0.017 0.000 1.288 35 W CB 0.628 30.077 29.460 -0.018 0.000 1.312 35 W HN 0.336 nan 8.180 nan 0.000 0.559 36 V N 9.309 128.930 119.914 -0.488 0.000 2.326 36 V HA 0.337 4.457 4.120 0.000 0.000 0.281 36 V C 1.079 176.692 176.094 -0.802 0.000 1.015 36 V CA -0.211 61.749 62.300 -0.566 0.000 0.823 36 V CB 0.307 31.991 31.823 -0.233 0.000 1.009 36 V HN 0.824 nan 8.190 nan 0.000 0.436 37 A N 3.627 125.781 122.820 -1.111 0.000 1.892 37 A HA -0.143 4.177 4.320 0.000 0.000 0.218 37 A C 2.230 179.735 177.584 -0.131 0.000 1.188 37 A CA 2.510 54.135 52.037 -0.687 0.000 0.631 37 A CB -0.423 18.176 19.000 -0.668 0.000 0.822 37 A HN 0.709 nan 8.150 nan 0.000 0.447 38 S N -0.596 115.057 115.700 -0.078 0.000 2.500 38 S HA -0.077 4.393 4.470 0.000 0.000 0.239 38 S C 1.550 176.263 174.600 0.189 0.000 0.989 38 S CA 1.423 59.700 58.200 0.129 0.000 0.951 38 S CB -0.123 63.102 63.200 0.040 0.000 0.759 38 S HN 0.656 nan 8.310 nan 0.000 0.523 39 K N -0.083 120.290 120.400 -0.046 0.000 2.355 39 K HA 0.229 4.549 4.320 0.000 0.000 0.198 39 K C 1.119 177.458 176.600 -0.435 0.000 1.039 39 K CA 0.396 56.615 56.287 -0.115 0.000 1.075 39 K CB 0.469 32.918 32.500 -0.084 0.000 0.870 39 K HN 0.288 nan 8.250 nan 0.000 0.540 40 G N 3.666 112.019 108.800 -0.745 0.000 2.283 40 G HA2 -0.275 3.686 3.960 0.000 0.000 0.280 40 G HA3 -0.275 3.686 3.960 0.000 0.000 0.280 40 G C 0.227 174.986 174.900 -0.235 0.000 1.029 40 G CA 0.766 45.330 45.100 -0.894 0.000 0.840 40 G HN 0.510 nan 8.290 nan 0.000 0.505 41 N N -0.343 118.350 118.700 -0.013 0.000 2.276 41 N HA 0.211 4.951 4.740 0.000 0.000 0.212 41 N C 1.703 177.315 175.510 0.169 0.000 1.127 41 N CA 0.287 53.379 53.050 0.071 0.000 0.834 41 N CB 0.095 38.610 38.487 0.047 0.000 1.014 41 N HN 0.404 nan 8.380 nan 0.000 0.491 42 L N 0.932 122.296 121.223 0.236 0.000 2.043 42 L HA -0.041 4.299 4.340 0.000 0.000 0.212 42 L C 2.224 179.129 176.870 0.058 0.000 1.075 42 L CA 1.879 56.758 54.840 0.065 0.000 0.752 42 L CB -0.840 41.071 42.059 -0.246 0.000 0.891 42 L HN 0.298 nan 8.230 nan 0.000 0.432 43 A N -1.381 121.504 122.820 0.109 0.000 2.067 43 A HA -0.164 4.156 4.320 0.000 0.000 0.219 43 A C 1.867 179.468 177.584 0.028 0.000 1.158 43 A CA 1.588 53.658 52.037 0.054 0.000 0.661 43 A CB -0.624 18.384 19.000 0.014 0.000 0.801 43 A HN 0.525 nan 8.150 nan 0.000 0.452 44 D N -0.484 119.939 120.400 0.038 0.000 2.123 44 D HA -0.086 4.554 4.640 0.000 0.000 0.200 44 D C 2.143 178.462 176.300 0.031 0.000 0.976 44 D CA 1.877 55.894 54.000 0.028 0.000 0.831 44 D CB -0.203 40.616 40.800 0.031 0.000 0.974 44 D HN 0.473 nan 8.370 nan 0.000 0.469 45 V N -2.218 117.725 119.914 0.048 0.000 3.307 45 V HA 0.482 4.603 4.120 0.000 0.000 0.253 45 V C 0.870 176.979 176.094 0.025 0.000 1.149 45 V CA 0.738 63.066 62.300 0.047 0.000 1.112 45 V CB 0.012 31.887 31.823 0.087 0.000 0.777 45 V HN 0.066 nan 8.190 nan 0.000 0.464 46 A N 1.118 123.942 122.820 0.007 0.000 3.317 46 A HA 0.742 5.063 4.320 0.000 0.000 0.307 46 A C -2.883 174.684 177.584 -0.029 0.000 1.003 46 A CA -1.287 50.736 52.037 -0.023 0.000 0.882 46 A CB 0.032 18.998 19.000 -0.057 0.000 1.136 46 A HN 0.392 nan 8.150 nan 0.000 0.488 47 P HA 0.257 nan 4.420 nan 0.000 0.261 47 P C 1.264 178.537 177.300 -0.045 0.000 1.183 47 P CA 2.201 65.285 63.100 -0.026 0.000 0.761 47 P CB 0.776 32.462 31.700 -0.024 0.000 0.785 48 G N 1.764 110.533 108.800 -0.051 0.000 2.212 48 G HA2 -0.233 3.728 3.960 0.000 0.000 0.266 48 G HA3 -0.233 3.728 3.960 0.000 0.000 0.266 48 G C 0.204 175.040 174.900 -0.108 0.000 0.978 48 G CA -0.019 45.034 45.100 -0.078 0.000 0.632 48 G HN 0.504 nan 8.290 nan 0.000 0.537 49 K N 0.559 120.900 120.400 -0.099 0.000 2.087 49 K HA 0.728 5.048 4.320 0.000 0.000 0.255 49 K C -0.170 176.336 176.600 -0.157 0.000 0.988 49 K CA -0.263 55.925 56.287 -0.166 0.000 0.915 49 K CB 1.654 34.062 32.500 -0.154 0.000 1.043 49 K HN 0.162 nan 8.250 nan 0.000 0.457 50 S N 0.871 116.383 115.700 -0.313 0.000 2.570 50 S HA 0.445 4.915 4.470 0.000 0.000 0.286 50 S C -0.202 174.247 174.600 -0.252 0.000 1.099 50 S CA -0.853 57.144 58.200 -0.338 0.000 0.913 50 S CB 1.150 64.102 63.200 -0.415 0.000 1.085 50 S HN 0.310 nan 8.310 nan 0.000 0.480 51 I N 2.588 122.999 120.570 -0.264 0.000 2.556 51 I HA 0.536 4.707 4.170 0.000 0.000 0.284 51 I C 0.923 177.140 176.117 0.167 0.000 1.114 51 I CA 0.575 61.789 61.300 -0.142 0.000 1.418 51 I CB -0.100 37.726 38.000 -0.290 0.000 1.394 51 I HN 0.837 nan 8.210 nan 0.000 0.552 52 G N 2.697 111.626 108.800 0.216 0.000 2.616 52 G HA2 0.520 4.481 3.960 0.000 0.000 0.294 52 G HA3 0.520 4.481 3.960 0.000 0.000 0.294 52 G C -0.031 174.950 174.900 0.134 0.000 1.489 52 G CA 0.137 45.339 45.100 0.169 0.000 0.836 52 G HN 0.949 nan 8.290 nan 0.000 0.527 53 G N -0.116 108.781 108.800 0.161 0.000 2.231 53 G HA2 -0.187 3.774 3.960 0.000 0.000 0.206 53 G HA3 -0.187 3.774 3.960 0.000 0.000 0.206 53 G C -0.026 174.961 174.900 0.144 0.000 0.996 53 G CA 0.361 45.578 45.100 0.194 0.000 0.645 53 G HN 0.812 nan 8.290 nan 0.000 0.498 54 D N 1.062 121.540 120.400 0.131 0.000 2.344 54 D HA 0.359 4.999 4.640 0.000 0.000 0.244 54 D C 1.062 177.419 176.300 0.095 0.000 1.134 54 D CA -0.179 53.886 54.000 0.109 0.000 0.930 54 D CB 0.959 41.832 40.800 0.122 0.000 1.175 54 D HN 0.101 nan 8.370 nan 0.000 0.437 55 I N 1.571 122.183 120.570 0.071 0.000 2.598 55 I HA -0.024 4.146 4.170 0.000 0.000 0.284 55 I C 0.195 176.383 176.117 0.117 0.000 1.140 55 I CA 0.079 61.416 61.300 0.062 0.000 1.420 55 I CB -0.342 37.671 38.000 0.021 0.000 1.387 55 I HN 0.219 nan 8.210 nan 0.000 0.553 56 F N 6.198 126.141 119.950 -0.011 0.000 2.388 56 F HA 0.206 4.733 4.527 0.000 0.000 0.358 56 F C 1.386 177.173 175.800 -0.022 0.000 1.122 56 F CA -0.136 57.852 58.000 -0.021 0.000 1.056 56 F CB 1.575 40.576 39.000 0.002 0.000 1.155 56 F HN 0.577 nan 8.300 nan 0.000 0.461 57 S N 4.324 119.630 115.700 -0.657 0.000 2.370 57 S HA -0.257 4.213 4.470 0.000 0.000 0.226 57 S C 1.257 175.516 174.600 -0.569 0.000 1.033 57 S CA 2.123 60.010 58.200 -0.521 0.000 1.011 57 S CB -0.525 62.417 63.200 -0.430 0.000 0.852 57 S HN 0.948 nan 8.310 nan 0.000 0.457 58 N N 0.272 118.387 118.700 -0.974 0.000 2.754 58 N HA -0.206 4.534 4.740 0.000 0.000 0.248 58 N C 0.622 175.994 175.510 -0.231 0.000 1.093 58 N CA 1.124 53.943 53.050 -0.384 0.000 0.699 58 N CB -1.604 36.801 38.487 -0.137 0.000 1.016 58 N HN 0.815 nan 8.380 nan 0.000 0.552 59 R N -1.111 119.225 120.500 -0.274 0.000 2.148 59 R HA 0.005 4.345 4.340 0.000 0.000 0.227 59 R C 1.508 177.752 176.300 -0.093 0.000 1.103 59 R CA 1.885 57.889 56.100 -0.159 0.000 0.983 59 R CB -0.477 29.725 30.300 -0.163 0.000 0.874 59 R HN 0.375 nan 8.270 nan 0.000 0.451 60 E N 0.945 121.098 120.200 -0.078 0.000 2.437 60 E HA 0.202 4.553 4.350 0.000 0.000 0.189 60 E C 1.188 177.777 176.600 -0.018 0.000 1.054 60 E CA 0.296 56.681 56.400 -0.024 0.000 0.874 60 E CB -0.418 29.294 29.700 0.020 0.000 1.011 60 E HN 0.599 nan 8.360 nan 0.000 0.474 61 G N 0.850 109.621 108.800 -0.048 0.000 2.258 61 G HA2 -0.386 3.575 3.960 0.000 0.000 0.274 61 G HA3 -0.386 3.575 3.960 0.000 0.000 0.274 61 G C 1.182 176.043 174.900 -0.064 0.000 1.021 61 G CA 1.081 46.149 45.100 -0.053 0.000 0.798 61 G HN 0.562 nan 8.290 nan 0.000 0.507 62 K N -0.964 119.402 120.400 -0.057 0.000 2.155 62 K HA 0.274 4.595 4.320 0.000 0.000 0.203 62 K C 1.332 177.748 176.600 -0.307 0.000 1.052 62 K CA 0.580 56.843 56.287 -0.041 0.000 0.948 62 K CB 0.151 32.785 32.500 0.224 0.000 0.728 62 K HN 0.500 nan 8.250 nan 0.000 0.448 63 L N 2.582 123.459 121.223 -0.577 0.000 2.343 63 L HA 0.306 4.646 4.340 0.000 0.000 0.275 63 L C -2.221 174.383 176.870 -0.443 0.000 1.056 63 L CA -2.647 51.624 54.840 -0.948 0.000 0.804 63 L CB 0.920 41.900 42.059 -1.799 0.000 1.203 63 L HN -0.081 nan 8.230 nan 0.000 0.440 64 P HA 0.033 nan 4.420 nan 0.000 0.266 64 P C -0.193 177.237 177.300 0.217 0.000 1.215 64 P CA -0.008 63.112 63.100 0.034 0.000 0.763 64 P CB 0.621 32.382 31.700 0.102 0.000 0.806 65 G N 3.018 111.895 108.800 0.129 0.000 2.476 65 G HA2 0.551 4.511 3.960 0.000 0.000 0.286 65 G HA3 0.551 4.511 3.960 0.000 0.000 0.286 65 G C -0.794 174.152 174.900 0.077 0.000 1.177 65 G CA -0.480 44.705 45.100 0.141 0.000 0.870 65 G HN 0.639 nan 8.290 nan 0.000 0.528 66 K N -0.191 120.233 120.400 0.041 0.000 2.583 66 K HA 0.363 4.684 4.320 0.000 0.000 0.260 66 K C -0.814 175.769 176.600 -0.029 0.000 0.931 66 K CA -0.590 55.694 56.287 -0.005 0.000 0.849 66 K CB 1.643 34.128 32.500 -0.024 0.000 1.347 66 K HN 0.507 nan 8.250 nan 0.000 0.425 67 S N 1.979 117.663 115.700 -0.028 0.000 2.525 67 S HA 0.381 4.852 4.470 0.000 0.000 0.285 67 S C 1.056 175.622 174.600 -0.057 0.000 1.283 67 S CA 1.817 59.996 58.200 -0.036 0.000 1.072 67 S CB -0.095 63.089 63.200 -0.027 0.000 0.867 67 S HN 1.115 nan 8.310 nan 0.000 0.492 68 G N 3.913 112.671 108.800 -0.069 0.000 2.157 68 G HA2 -0.224 3.736 3.960 0.000 0.000 0.239 68 G HA3 -0.224 3.736 3.960 0.000 0.000 0.239 68 G C 0.026 174.837 174.900 -0.149 0.000 0.982 68 G CA 0.252 45.296 45.100 -0.094 0.000 0.650 68 G HN 0.815 nan 8.290 nan 0.000 0.527 69 R N 0.638 121.033 120.500 -0.175 0.000 2.343 69 R HA 0.593 4.933 4.340 0.000 0.000 0.320 69 R C -1.087 175.028 176.300 -0.309 0.000 0.956 69 R CA -0.227 55.688 56.100 -0.309 0.000 0.836 69 R CB 1.034 31.117 30.300 -0.362 0.000 1.151 69 R HN 0.051 nan 8.270 nan 0.000 0.450 70 T N 4.526 118.853 114.554 -0.380 0.000 2.794 70 T HA 0.348 4.699 4.350 0.000 0.000 0.280 70 T C -1.203 173.258 174.700 -0.399 0.000 0.987 70 T CA -0.231 61.704 62.100 -0.275 0.000 0.993 70 T CB 0.493 69.250 68.868 -0.185 0.000 0.939 70 T HN 0.468 nan 8.240 nan 0.000 0.449 71 W N 2.892 124.106 121.300 -0.142 0.000 2.469 71 W HA 0.645 5.306 4.660 0.000 0.000 0.320 71 W C 0.711 177.110 176.519 -0.200 0.000 1.086 71 W CA -0.840 56.408 57.345 -0.161 0.000 1.211 71 W CB 1.015 30.466 29.460 -0.015 0.000 1.298 71 W HN 0.342 nan 8.180 nan 0.000 0.525 72 R N 1.350 121.711 120.500 -0.231 0.000 2.912 72 R HA 0.484 4.824 4.340 0.000 0.000 0.262 72 R C -0.623 175.512 176.300 -0.274 0.000 1.057 72 R CA -1.089 54.797 56.100 -0.358 0.000 0.981 72 R CB 2.407 32.227 30.300 -0.799 0.000 1.201 72 R HN 0.595 nan 8.270 nan 0.000 0.484 73 E N 0.254 120.465 120.200 0.019 0.000 2.359 73 E HA 0.807 5.157 4.350 0.000 0.000 0.266 73 E C -1.594 175.159 176.600 0.255 0.000 0.920 73 E CA -1.278 55.234 56.400 0.187 0.000 0.788 73 E CB 2.239 32.092 29.700 0.255 0.000 1.279 73 E HN 0.535 nan 8.360 nan 0.000 0.438 74 A N 1.615 124.563 122.820 0.213 0.000 2.547 74 A HA 0.448 4.768 4.320 0.000 0.000 0.297 74 A C -1.636 176.009 177.584 0.101 0.000 1.056 74 A CA -0.938 51.142 52.037 0.071 0.000 0.688 74 A CB 1.528 20.360 19.000 -0.280 0.000 1.282 74 A HN 0.613 nan 8.150 nan 0.000 0.400 75 D N 1.288 121.787 120.400 0.164 0.000 2.350 75 D HA 0.493 5.134 4.640 0.000 0.000 0.249 75 D C 0.055 176.405 176.300 0.083 0.000 1.119 75 D CA 0.502 54.561 54.000 0.098 0.000 0.886 75 D CB 0.676 41.501 40.800 0.042 0.000 1.195 75 D HN 0.323 nan 8.370 nan 0.000 0.437 76 I N 2.146 122.667 120.570 -0.081 0.000 2.693 76 I HA 0.211 4.381 4.170 0.000 0.000 0.303 76 I C 0.388 176.410 176.117 -0.159 0.000 1.025 76 I CA -0.642 60.495 61.300 -0.271 0.000 1.086 76 I CB 1.588 39.027 38.000 -0.934 0.000 1.268 76 I HN 0.368 nan 8.210 nan 0.000 0.440 77 N N 2.271 120.879 118.700 -0.153 0.000 2.725 77 N HA -0.291 4.450 4.740 0.000 0.000 0.249 77 N C -0.688 174.821 175.510 -0.002 0.000 1.103 77 N CA 0.782 53.787 53.050 -0.075 0.000 0.707 77 N CB -1.708 36.745 38.487 -0.057 0.000 1.043 77 N HN 0.634 nan 8.380 nan 0.000 0.553 78 Y N 0.523 120.764 120.300 -0.098 0.000 2.323 78 Y HA 0.503 5.053 4.550 0.000 0.000 0.331 78 Y C 1.726 177.572 175.900 -0.090 0.000 1.092 78 Y CA 0.695 58.748 58.100 -0.077 0.000 1.150 78 Y CB 1.016 39.428 38.460 -0.081 0.000 1.200 78 Y HN 0.159 nan 8.280 nan 0.000 0.472 79 T N -0.535 113.462 114.554 -0.930 0.000 3.176 79 T HA 0.346 4.697 4.350 0.000 0.000 0.259 79 T C 0.074 174.232 174.700 -0.903 0.000 0.978 79 T CA 0.516 62.207 62.100 -0.681 0.000 1.050 79 T CB -0.380 68.291 68.868 -0.329 0.000 1.136 79 T HN 0.700 nan 8.240 nan 0.000 0.465 80 S N -0.718 114.395 115.700 -0.977 0.000 2.636 80 S HA 0.694 5.164 4.470 0.000 0.000 0.268 80 S C 0.329 174.794 174.600 -0.225 0.000 1.159 80 S CA -0.125 57.775 58.200 -0.500 0.000 0.815 80 S CB 1.130 64.207 63.200 -0.205 0.000 1.130 80 S HN 1.769 nan 8.310 nan 0.000 0.471 81 G N 0.372 109.186 108.800 0.023 0.000 2.584 81 G HA2 -0.039 3.921 3.960 0.000 0.000 0.229 81 G HA3 -0.039 3.921 3.960 0.000 0.000 0.229 81 G C -0.592 174.433 174.900 0.208 0.000 1.320 81 G CA -0.308 44.846 45.100 0.091 0.000 0.891 81 G HN 1.132 nan 8.290 nan 0.000 0.573 82 F N 1.633 121.744 119.950 0.267 0.000 2.545 82 F HA 0.432 4.959 4.527 0.000 0.000 0.348 82 F C 1.881 177.897 175.800 0.360 0.000 1.163 82 F CA 0.406 58.574 58.000 0.280 0.000 1.331 82 F CB 0.439 39.553 39.000 0.190 0.000 1.138 82 F HN 0.484 nan 8.300 nan 0.000 0.602 83 R N 1.561 122.333 120.500 0.453 0.000 2.694 83 R HA 0.097 4.438 4.340 0.000 0.000 0.268 83 R C 0.163 176.663 176.300 0.334 0.000 1.061 83 R CA -0.471 55.808 56.100 0.298 0.000 1.133 83 R CB 0.305 30.714 30.300 0.182 0.000 1.020 83 R HN 0.728 nan 8.270 nan 0.000 0.475 84 N N -1.003 117.851 118.700 0.258 0.000 2.531 84 N HA 0.034 4.774 4.740 0.000 0.000 0.301 84 N C 0.136 175.654 175.510 0.013 0.000 1.310 84 N CA -0.472 52.676 53.050 0.165 0.000 0.949 84 N CB 0.291 38.856 38.487 0.130 0.000 1.111 84 N HN 0.438 nan 8.380 nan 0.000 0.565 85 S N -3.170 112.462 115.700 -0.113 0.000 2.539 85 S HA 0.202 4.673 4.470 0.000 0.000 0.221 85 S C -0.714 173.658 174.600 -0.380 0.000 0.987 85 S CA -0.577 57.304 58.200 -0.533 0.000 0.929 85 S CB -0.478 62.520 63.200 -0.336 0.000 0.832 85 S HN 0.461 nan 8.310 nan 0.000 0.492 86 D N 2.926 123.237 120.400 -0.147 0.000 2.277 86 D HA 0.472 5.113 4.640 0.000 0.000 0.249 86 D C 0.070 176.344 176.300 -0.043 0.000 1.134 86 D CA 0.012 54.014 54.000 0.003 0.000 0.863 86 D CB 0.704 41.547 40.800 0.071 0.000 1.143 86 D HN 0.119 nan 8.370 nan 0.000 0.458 87 R N 1.812 122.348 120.500 0.060 0.000 2.651 87 R HA 0.497 4.837 4.340 0.000 0.000 0.278 87 R C -0.653 175.817 176.300 0.283 0.000 1.010 87 R CA -0.808 55.328 56.100 0.060 0.000 0.896 87 R CB 2.095 32.322 30.300 -0.122 0.000 1.211 87 R HN 0.438 nan 8.270 nan 0.000 0.456 88 I N 2.528 123.256 120.570 0.263 0.000 2.385 88 I HA 0.360 4.531 4.170 0.000 0.000 0.294 88 I C -0.877 175.449 176.117 0.349 0.000 0.988 88 I CA -0.840 60.683 61.300 0.372 0.000 1.265 88 I CB 0.994 39.169 38.000 0.290 0.000 1.388 88 I HN 0.407 nan 8.210 nan 0.000 0.480 89 L N 8.338 129.779 121.223 0.363 0.000 2.333 89 L HA 0.453 4.793 4.340 0.000 0.000 0.280 89 L C -1.375 175.848 176.870 0.589 0.000 1.004 89 L CA -0.538 54.480 54.840 0.297 0.000 0.820 89 L CB 1.466 43.462 42.059 -0.104 0.000 1.247 89 L HN 0.492 nan 8.230 nan 0.000 0.416 90 Y N 1.284 121.861 120.300 0.462 0.000 2.386 90 Y HA 0.773 5.323 4.550 0.000 0.000 0.334 90 Y C -0.229 175.703 175.900 0.055 0.000 1.002 90 Y CA -1.180 57.130 58.100 0.350 0.000 1.068 90 Y CB 1.251 39.880 38.460 0.282 0.000 1.203 90 Y HN 0.538 nan 8.280 nan 0.000 0.443 91 S N 1.221 116.658 115.700 -0.438 0.000 2.707 91 S HA 0.332 4.803 4.470 0.000 0.000 0.276 91 S C 0.740 174.807 174.600 -0.889 0.000 1.179 91 S CA -0.117 57.404 58.200 -1.132 0.000 0.992 91 S CB 1.099 63.149 63.200 -1.917 0.000 1.030 91 S HN 0.881 nan 8.310 nan 0.000 0.554 92 S N 0.346 115.528 115.700 -0.864 0.000 2.447 92 S HA -0.069 4.401 4.470 0.000 0.000 0.233 92 S C 0.642 174.642 174.600 -1.000 0.000 1.006 92 S CA 0.820 58.517 58.200 -0.838 0.000 0.957 92 S CB -0.700 62.199 63.200 -0.503 0.000 0.773 92 S HN 0.899 nan 8.310 nan 0.000 0.507 93 D N -0.695 119.235 120.400 -0.784 0.000 2.463 93 D HA 0.084 4.724 4.640 0.000 0.000 0.224 93 D C -0.573 175.528 176.300 -0.331 0.000 1.174 93 D CA -0.826 52.857 54.000 -0.528 0.000 0.829 93 D CB -1.284 39.354 40.800 -0.269 0.000 0.993 93 D HN 0.539 nan 8.370 nan 0.000 0.497 94 W N 0.612 121.888 121.300 -0.039 0.000 5.361 94 W HA -0.229 4.431 4.660 0.000 0.000 0.385 94 W C -0.512 176.053 176.519 0.076 0.000 1.458 94 W CA -0.406 56.970 57.345 0.052 0.000 0.922 94 W CB -2.408 27.104 29.460 0.087 0.000 2.606 94 W HN 0.072 nan 8.180 nan 0.000 1.450 95 L N 2.292 123.597 121.223 0.138 0.000 2.331 95 L HA 0.407 4.748 4.340 0.000 0.000 0.278 95 L C 0.893 178.026 176.870 0.439 0.000 1.106 95 L CA -0.672 54.335 54.840 0.278 0.000 0.824 95 L CB 0.328 42.643 42.059 0.426 0.000 1.142 95 L HN -0.057 nan 8.230 nan 0.000 0.443 96 I N 3.485 124.248 120.570 0.322 0.000 2.410 96 I HA 0.353 4.523 4.170 0.000 0.000 0.286 96 I C -0.612 175.574 176.117 0.115 0.000 1.009 96 I CA -0.455 61.047 61.300 0.336 0.000 1.111 96 I CB 1.238 39.393 38.000 0.258 0.000 1.262 96 I HN 0.430 nan 8.210 nan 0.000 0.443 97 Y N 4.808 125.254 120.300 0.243 0.000 2.549 97 Y HA 0.554 5.104 4.550 0.000 0.000 0.339 97 Y C 0.228 176.232 175.900 0.173 0.000 1.053 97 Y CA -0.809 57.376 58.100 0.141 0.000 1.105 97 Y CB 2.156 40.612 38.460 -0.006 0.000 1.258 97 Y HN 0.501 nan 8.280 nan 0.000 0.478 98 K N -0.653 119.901 120.400 0.256 0.000 2.385 98 K HA 0.826 5.146 4.320 0.000 0.000 0.248 98 K C -1.286 175.376 176.600 0.102 0.000 0.955 98 K CA -0.833 55.534 56.287 0.133 0.000 0.816 98 K CB 2.345 34.651 32.500 -0.324 0.000 1.250 98 K HN 0.524 nan 8.250 nan 0.000 0.434 99 T N 0.087 114.654 114.554 0.022 0.000 2.912 99 T HA 0.368 4.718 4.350 0.000 0.000 0.299 99 T C -0.320 174.310 174.700 -0.116 0.000 1.052 99 T CA -0.374 61.615 62.100 -0.184 0.000 0.996 99 T CB 1.408 70.010 68.868 -0.443 0.000 1.070 99 T HN 0.812 nan 8.240 nan 0.000 0.465 100 T N -0.139 114.318 114.554 -0.162 0.000 3.145 100 T HA 0.282 4.633 4.350 0.000 0.000 0.281 100 T C -0.072 174.543 174.700 -0.142 0.000 1.003 100 T CA -0.120 61.924 62.100 -0.094 0.000 0.901 100 T CB -0.104 68.733 68.868 -0.052 0.000 1.112 100 T HN 0.626 nan 8.240 nan 0.000 0.535 101 D N -0.302 119.971 120.400 -0.212 0.000 2.940 101 D HA 0.160 4.800 4.640 0.000 0.000 0.366 101 D C -0.103 176.145 176.300 -0.086 0.000 1.446 101 D CA -0.726 53.200 54.000 -0.124 0.000 0.780 101 D CB -1.308 39.441 40.800 -0.084 0.000 1.206 101 D HN 0.442 nan 8.370 nan 0.000 0.454 102 H N -0.430 118.488 119.070 -0.252 0.000 2.886 102 H HA -0.236 4.321 4.556 0.000 0.000 0.294 102 H C -0.521 174.786 175.328 -0.035 0.000 1.246 102 H CA 0.714 56.625 56.048 -0.228 0.000 1.142 102 H CB -2.107 27.659 29.762 0.006 0.000 1.358 102 H HN 0.287 nan 8.280 nan 0.000 0.406 103 Y N -3.326 116.908 120.300 -0.110 0.000 4.409 103 Y HA -0.392 4.158 4.550 0.000 0.000 0.228 103 Y C 1.619 177.323 175.900 -0.325 0.000 1.108 103 Y CA 1.201 59.144 58.100 -0.262 0.000 1.955 103 Y CB -2.179 36.403 38.460 0.203 0.000 1.615 103 Y HN 0.584 nan 8.280 nan 0.000 0.665 104 Q N 0.044 119.732 119.800 -0.186 0.000 2.123 104 Q HA 0.043 4.383 4.340 0.000 0.000 0.196 104 Q C 1.127 176.976 176.000 -0.252 0.000 0.958 104 Q CA 1.453 57.190 55.803 -0.110 0.000 0.841 104 Q CB 0.382 29.098 28.738 -0.037 0.000 0.915 104 Q HN 0.590 nan 8.270 nan 0.000 0.455 105 T N -1.967 112.319 114.554 -0.447 0.000 2.909 105 T HA 0.641 4.991 4.350 0.000 0.000 0.299 105 T C -0.969 173.352 174.700 -0.632 0.000 1.073 105 T CA -0.809 61.056 62.100 -0.392 0.000 0.999 105 T CB 1.295 70.075 68.868 -0.146 0.000 1.098 105 T HN -0.047 nan 8.240 nan 0.000 0.477 106 F N 1.038 120.982 119.950 -0.009 0.000 2.563 106 F HA 0.761 5.289 4.527 0.000 0.000 0.316 106 F C 0.529 176.388 175.800 0.098 0.000 1.076 106 F CA -0.603 57.411 58.000 0.023 0.000 0.921 106 F CB 2.793 41.766 39.000 -0.045 0.000 1.209 106 F HN 0.954 nan 8.300 nan 0.000 0.462 107 T N -1.211 113.532 114.554 0.316 0.000 2.933 107 T HA 0.395 4.746 4.350 0.000 0.000 0.305 107 T C -0.985 173.737 174.700 0.037 0.000 1.092 107 T CA -1.197 61.007 62.100 0.173 0.000 1.008 107 T CB 1.907 70.791 68.868 0.026 0.000 1.102 107 T HN 0.658 nan 8.240 nan 0.000 0.469 108 K N 1.984 122.261 120.400 -0.206 0.000 2.412 108 K HA 0.322 4.642 4.320 0.000 0.000 0.281 108 K C 0.737 177.170 176.600 -0.277 0.000 1.027 108 K CA -0.279 55.648 56.287 -0.599 0.000 0.989 108 K CB 0.207 32.400 32.500 -0.512 0.000 0.935 108 K HN 0.761 nan 8.250 nan 0.000 0.475 109 I N -0.006 120.423 120.570 -0.236 0.000 4.471 109 I HA 0.286 4.456 4.170 0.000 0.000 0.326 109 I C 0.152 176.237 176.117 -0.054 0.000 1.300 109 I CA -0.604 60.636 61.300 -0.101 0.000 1.237 109 I CB 0.451 38.419 38.000 -0.053 0.000 1.195 109 I HN 0.303 nan 8.210 nan 0.000 0.427 110 R N 0.000 120.462 120.500 -0.063 0.000 2.786 110 R HA 0.000 4.340 4.340 0.000 0.000 0.208 110 R CA 0.000 56.099 56.100 -0.002 0.000 0.921 110 R CB 0.000 30.337 30.300 0.062 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535