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 1bxv_1_A DATA FIRST_RESID -2 DATA SEQUENCE QTXVAIKMGA DNGMLAFEPS TIEIQAGDTV QWVNNKLAPH NVVVEXXXXX DATA SEQUENCE XGXXQPELSH KDXXLAFSPG ETFEATFSEP GTYTYYCEPH RGAGMVGKIV DATA SEQUENCE VQ 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 0.000 175.973 176.000 -0.046 0.000 1.003 -2 Q CA 0.000 55.783 55.803 -0.033 0.000 1.022 -2 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 2 A N 3.993 126.696 122.820 -0.194 0.000 2.325 2 A HA 0.991 5.311 4.320 -0.000 0.000 0.333 2 A C -0.633 176.815 177.584 -0.226 0.000 1.155 2 A CA -0.836 51.069 52.037 -0.219 0.000 0.814 2 A CB 1.196 20.114 19.000 -0.137 0.000 1.206 2 A HN 1.156 nan 8.150 nan 0.000 0.482 3 I N 1.637 122.039 120.570 -0.280 0.000 2.466 3 I HA 0.270 4.440 4.170 -0.000 0.000 0.289 3 I C -0.218 175.906 176.117 0.010 0.000 1.026 3 I CA -0.488 60.718 61.300 -0.158 0.000 1.078 3 I CB 2.196 40.008 38.000 -0.313 0.000 1.249 3 I HN 0.639 nan 8.210 nan 0.000 0.429 4 K N 6.528 126.973 120.400 0.075 0.000 2.249 4 K HA 0.509 4.829 4.320 -0.000 0.000 0.280 4 K C -0.655 176.042 176.600 0.163 0.000 1.033 4 K CA -0.298 56.041 56.287 0.086 0.000 0.946 4 K CB 1.088 33.611 32.500 0.038 0.000 1.005 4 K HN 0.501 nan 8.250 nan 0.000 0.469 5 M N 2.510 122.165 119.600 0.091 0.000 2.055 5 M HA 0.261 4.740 4.480 -0.000 0.000 0.347 5 M C -0.018 176.092 176.300 -0.318 0.000 1.123 5 M CA -0.250 54.966 55.300 -0.140 0.000 1.035 5 M CB 1.185 33.746 32.600 -0.065 0.000 1.484 5 M HN 0.888 nan 8.290 nan 0.000 0.428 6 G N 2.334 110.902 108.800 -0.386 0.000 3.355 6 G HA2 0.128 4.088 3.960 -0.000 0.000 0.686 6 G HA3 0.128 4.088 3.960 -0.000 0.000 0.686 6 G C -0.730 174.119 174.900 -0.084 0.000 1.097 6 G CA -0.543 44.447 45.100 -0.184 0.000 0.881 6 G HN 1.006 nan 8.290 nan 0.000 0.550 7 A N 1.905 124.680 122.820 -0.075 0.000 2.304 7 A HA 0.681 5.000 4.320 -0.000 0.000 0.271 7 A C 1.315 178.888 177.584 -0.019 0.000 1.091 7 A CA 0.556 52.572 52.037 -0.035 0.000 0.812 7 A CB 0.407 19.387 19.000 -0.033 0.000 1.056 7 A HN 0.697 nan 8.150 nan 0.000 0.489 8 D N 0.657 121.052 120.400 -0.008 0.000 2.178 8 D HA -0.153 4.487 4.640 -0.000 0.000 0.201 8 D C 1.204 177.500 176.300 -0.007 0.000 0.980 8 D CA 1.795 55.792 54.000 -0.004 0.000 0.842 8 D CB -0.123 40.676 40.800 -0.002 0.000 0.948 8 D HN 0.738 nan 8.370 nan 0.000 0.472 9 N N -0.097 118.598 118.700 -0.010 0.000 2.501 9 N HA 0.018 4.758 4.740 -0.000 0.000 0.195 9 N C 1.275 176.776 175.510 -0.015 0.000 1.213 9 N CA 0.996 54.040 53.050 -0.011 0.000 0.864 9 N CB 0.000 38.481 38.487 -0.010 0.000 0.999 9 N HN 0.163 nan 8.380 nan 0.000 0.454 10 G N -0.791 107.998 108.800 -0.018 0.000 2.176 10 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.253 10 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.253 10 G C -0.030 174.846 174.900 -0.040 0.000 0.979 10 G CA 0.291 45.376 45.100 -0.024 0.000 0.641 10 G HN 0.386 nan 8.290 nan 0.000 0.530 11 M N 0.376 119.948 119.600 -0.047 0.000 2.241 11 M HA 0.435 4.915 4.480 -0.000 0.000 0.335 11 M C 0.784 177.021 176.300 -0.106 0.000 1.122 11 M CA -0.215 55.046 55.300 -0.064 0.000 1.164 11 M CB 0.870 33.440 32.600 -0.050 0.000 1.459 11 M HN 0.033 nan 8.290 nan 0.000 0.461 12 L N 3.045 124.187 121.223 -0.136 0.000 2.401 12 L HA 0.436 4.776 4.340 -0.000 0.000 0.283 12 L C -0.112 176.633 176.870 -0.209 0.000 1.151 12 L CA -0.404 54.306 54.840 -0.217 0.000 0.942 12 L CB -0.616 41.291 42.059 -0.252 0.000 1.283 12 L HN 0.798 nan 8.230 nan 0.000 0.442 13 A N 2.678 125.338 122.820 -0.267 0.000 2.601 13 A HA 0.726 5.046 4.320 -0.000 0.000 0.291 13 A C -1.318 176.078 177.584 -0.313 0.000 1.075 13 A CA -0.583 51.313 52.037 -0.234 0.000 0.671 13 A CB 0.899 19.851 19.000 -0.080 0.000 1.277 13 A HN 0.239 nan 8.150 nan 0.000 0.417 14 F N 0.671 120.627 119.950 0.010 0.000 2.379 14 F HA 0.611 5.138 4.527 -0.000 0.000 0.332 14 F C 0.788 176.618 175.800 0.051 0.000 1.096 14 F CA 0.228 58.274 58.000 0.078 0.000 1.105 14 F CB 1.516 40.652 39.000 0.227 0.000 1.189 14 F HN 0.640 nan 8.300 nan 0.000 0.515 15 E N 4.634 124.966 120.200 0.220 0.000 2.283 15 E HA 0.348 4.698 4.350 -0.000 0.000 0.258 15 E C -2.859 173.791 176.600 0.083 0.000 0.893 15 E CA -2.356 54.109 56.400 0.110 0.000 0.798 15 E CB 1.708 31.438 29.700 0.050 0.000 1.242 15 E HN 0.166 nan 8.360 nan 0.000 0.414 16 P HA 0.050 nan 4.420 nan 0.000 0.278 16 P C 0.492 177.863 177.300 0.118 0.000 1.238 16 P CA -0.292 62.846 63.100 0.064 0.000 0.794 16 P CB 1.660 33.374 31.700 0.023 0.000 0.955 17 S N 0.543 116.306 115.700 0.105 0.000 2.453 17 S HA 0.017 4.487 4.470 -0.000 0.000 0.231 17 S C 0.650 175.300 174.600 0.083 0.000 1.005 17 S CA 0.722 58.995 58.200 0.122 0.000 0.949 17 S CB -0.624 62.627 63.200 0.085 0.000 0.774 17 S HN 0.527 nan 8.310 nan 0.000 0.510 18 T N 1.539 116.129 114.554 0.059 0.000 2.881 18 T HA 0.705 5.054 4.350 -0.000 0.000 0.290 18 T C -1.144 173.569 174.700 0.022 0.000 1.000 18 T CA -0.511 61.614 62.100 0.043 0.000 0.978 18 T CB 1.834 70.717 68.868 0.025 0.000 0.997 18 T HN 0.356 nan 8.240 nan 0.000 0.443 19 I N 1.844 122.418 120.570 0.006 0.000 2.802 19 I HA 0.479 4.649 4.170 -0.000 0.000 0.298 19 I C -1.273 174.810 176.117 -0.057 0.000 1.176 19 I CA -0.701 60.575 61.300 -0.039 0.000 1.025 19 I CB 2.024 39.977 38.000 -0.078 0.000 1.243 19 I HN 0.560 nan 8.210 nan 0.000 0.424 20 E N 7.518 127.683 120.200 -0.059 0.000 2.199 20 E HA 0.573 4.923 4.350 -0.000 0.000 0.269 20 E C -1.072 175.483 176.600 -0.076 0.000 0.899 20 E CA -0.621 55.745 56.400 -0.056 0.000 0.772 20 E CB 2.823 32.505 29.700 -0.030 0.000 1.155 20 E HN 0.553 nan 8.360 nan 0.000 0.408 21 I N -2.129 118.390 120.570 -0.085 0.000 3.466 21 I HA 0.429 4.599 4.170 -0.000 0.000 0.311 21 I C -0.768 175.323 176.117 -0.045 0.000 1.155 21 I CA -1.262 59.986 61.300 -0.086 0.000 0.959 21 I CB 1.830 39.745 38.000 -0.141 0.000 1.332 21 I HN 0.166 nan 8.210 nan 0.000 0.483 22 Q N 1.575 121.357 119.800 -0.031 0.000 2.235 22 Q HA 0.552 4.892 4.340 -0.000 0.000 0.256 22 Q C -0.348 175.663 176.000 0.018 0.000 0.951 22 Q CA -0.785 55.016 55.803 -0.003 0.000 0.890 22 Q CB 1.930 30.666 28.738 -0.004 0.000 1.279 22 Q HN 0.833 nan 8.270 nan 0.000 0.444 23 A N 0.481 123.325 122.820 0.041 0.000 2.567 23 A HA 0.367 4.687 4.320 -0.000 0.000 0.240 23 A C 1.207 178.820 177.584 0.049 0.000 1.053 23 A CA 1.195 53.272 52.037 0.066 0.000 0.755 23 A CB -0.593 18.447 19.000 0.066 0.000 0.978 23 A HN 1.043 nan 8.150 nan 0.000 0.507 24 G N 2.031 110.867 108.800 0.060 0.000 2.213 24 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.236 24 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.236 24 G C -0.015 174.904 174.900 0.031 0.000 0.991 24 G CA 0.298 45.421 45.100 0.038 0.000 0.629 24 G HN 0.816 nan 8.290 nan 0.000 0.517 25 D N 0.965 121.383 120.400 0.031 0.000 2.344 25 D HA 0.569 5.209 4.640 -0.000 0.000 0.244 25 D C 0.394 176.712 176.300 0.031 0.000 1.134 25 D CA 0.607 54.610 54.000 0.006 0.000 0.930 25 D CB 1.056 41.838 40.800 -0.030 0.000 1.175 25 D HN 0.067 nan 8.370 nan 0.000 0.437 26 T N 0.541 115.091 114.554 -0.005 0.000 2.823 26 T HA 0.425 4.775 4.350 -0.000 0.000 0.279 26 T C -0.242 174.405 174.700 -0.087 0.000 0.998 26 T CA -0.613 61.487 62.100 -0.000 0.000 0.994 26 T CB 1.319 70.180 68.868 -0.012 0.000 0.960 26 T HN -0.047 nan 8.240 nan 0.000 0.448 27 V N 3.830 123.675 119.914 -0.115 0.000 2.427 27 V HA 0.447 4.567 4.120 -0.000 0.000 0.286 27 V C 0.027 175.850 176.094 -0.451 0.000 1.034 27 V CA -0.700 61.352 62.300 -0.414 0.000 0.893 27 V CB 1.522 32.909 31.823 -0.727 0.000 0.982 27 V HN 0.811 nan 8.190 nan 0.000 0.452 28 Q N 4.578 124.096 119.800 -0.469 0.000 2.333 28 Q HA 0.299 4.639 4.340 -0.000 0.000 0.265 28 Q C -1.467 174.253 176.000 -0.466 0.000 0.989 28 Q CA -0.562 55.047 55.803 -0.324 0.000 0.842 28 Q CB 1.280 29.904 28.738 -0.190 0.000 1.262 28 Q HN 0.733 nan 8.270 nan 0.000 0.451 29 W N 3.863 124.917 121.300 -0.411 0.000 2.365 29 W HA 0.462 5.121 4.660 -0.000 0.000 0.316 29 W C -0.797 175.418 176.519 -0.506 0.000 1.164 29 W CA -0.602 56.453 57.345 -0.482 0.000 1.204 29 W CB 1.738 30.758 29.460 -0.733 0.000 1.213 29 W HN 0.356 nan 8.180 nan 0.000 0.539 30 V N 3.548 123.410 119.914 -0.086 0.000 2.444 30 V HA 0.073 4.193 4.120 -0.000 0.000 0.294 30 V C 0.120 176.214 176.094 -0.000 0.000 1.022 30 V CA -1.095 61.160 62.300 -0.075 0.000 0.850 30 V CB 1.415 33.207 31.823 -0.052 0.000 0.992 30 V HN 0.365 nan 8.190 nan 0.000 0.426 31 N N 3.657 122.368 118.700 0.017 0.000 2.438 31 N HA 0.076 4.816 4.740 -0.000 0.000 0.267 31 N C 0.543 176.105 175.510 0.087 0.000 1.222 31 N CA 0.488 53.600 53.050 0.104 0.000 0.930 31 N CB 0.667 39.229 38.487 0.125 0.000 1.083 31 N HN 0.776 nan 8.380 nan 0.000 0.476 32 N N 3.209 121.967 118.700 0.098 0.000 2.638 32 N HA 0.227 4.967 4.740 -0.000 0.000 0.220 32 N C -0.852 174.706 175.510 0.080 0.000 1.031 32 N CA 1.029 54.118 53.050 0.065 0.000 1.062 32 N CB 0.472 38.979 38.487 0.035 0.000 1.406 32 N HN 0.418 nan 8.380 nan 0.000 0.495 33 K N -0.221 120.243 120.400 0.107 0.000 2.512 33 K HA 0.431 4.751 4.320 -0.000 0.000 0.263 33 K C -0.709 175.996 176.600 0.175 0.000 0.966 33 K CA -0.664 55.681 56.287 0.096 0.000 0.851 33 K CB 2.532 35.060 32.500 0.046 0.000 1.395 33 K HN 0.111 nan 8.250 nan 0.000 0.440 34 L N -0.055 121.210 121.223 0.071 0.000 3.898 34 L HA -0.261 4.079 4.340 -0.000 0.000 0.407 34 L C 0.258 177.010 176.870 -0.197 0.000 1.207 34 L CA 0.318 55.156 54.840 -0.005 0.000 0.931 34 L CB -1.954 40.090 42.059 -0.024 0.000 2.014 34 L HN 0.803 nan 8.230 nan 0.000 0.858 35 A N 0.390 123.076 122.820 -0.224 0.000 2.406 35 A HA 0.639 4.959 4.320 -0.000 0.000 0.243 35 A C -1.353 176.074 177.584 -0.261 0.000 1.082 35 A CA -0.443 51.327 52.037 -0.446 0.000 0.786 35 A CB -0.038 18.875 19.000 -0.145 0.000 1.029 35 A HN 0.252 nan 8.150 nan 0.000 0.495 36 P HA 0.494 nan 4.420 nan 0.000 0.279 36 P C -0.996 175.973 177.300 -0.551 0.000 1.252 36 P CA -0.029 62.728 63.100 -0.572 0.000 0.811 36 P CB 0.935 32.071 31.700 -0.941 0.000 1.035 37 H N 0.325 119.336 119.070 -0.099 0.000 2.985 37 H HA 0.433 4.989 4.556 -0.000 0.000 0.360 37 H C -0.023 175.326 175.328 0.036 0.000 1.221 37 H CA -0.338 55.722 56.048 0.021 0.000 1.121 37 H CB 2.233 32.058 29.762 0.104 0.000 1.854 37 H HN 0.554 nan 8.280 nan 0.000 0.551 38 N N -0.639 118.198 118.700 0.229 0.000 3.157 38 N HA 0.435 5.175 4.740 -0.000 0.000 0.291 38 N C -1.693 173.900 175.510 0.138 0.000 1.515 38 N CA -0.740 52.393 53.050 0.138 0.000 0.807 38 N CB 1.457 39.957 38.487 0.021 0.000 1.672 38 N HN 0.233 nan 8.380 nan 0.000 0.592 39 V N 0.223 120.084 119.914 -0.087 0.000 2.524 39 V HA 0.496 4.616 4.120 -0.000 0.000 0.297 39 V C -0.974 174.923 176.094 -0.329 0.000 1.035 39 V CA -0.904 61.245 62.300 -0.251 0.000 0.867 39 V CB 1.488 32.888 31.823 -0.704 0.000 1.004 39 V HN 0.617 nan 8.190 nan 0.000 0.426 40 V N 7.013 126.699 119.914 -0.380 0.000 2.384 40 V HA 0.612 4.731 4.120 -0.000 0.000 0.287 40 V C -0.459 175.425 176.094 -0.351 0.000 1.020 40 V CA -0.224 61.810 62.300 -0.443 0.000 0.850 40 V CB 1.918 33.371 31.823 -0.615 0.000 0.987 40 V HN 0.599 nan 8.190 nan 0.000 0.436 41 V N 7.778 127.597 119.914 -0.159 0.000 2.368 41 V HA 0.341 4.461 4.120 -0.000 0.000 0.266 41 V C 0.806 176.948 176.094 0.080 0.000 1.045 41 V CA -0.380 61.946 62.300 0.045 0.000 0.899 41 V CB 0.586 32.455 31.823 0.077 0.000 1.006 41 V HN 0.990 nan 8.190 nan 0.000 0.470 53 P HA -0.190 nan 4.420 nan 0.000 0.218 53 P C 1.281 178.528 177.300 -0.089 0.000 1.149 53 P CA 1.352 64.414 63.100 -0.063 0.000 0.817 53 P CB 0.371 32.044 31.700 -0.046 0.000 0.785 54 E N 0.304 120.452 120.200 -0.085 0.000 2.347 54 E HA -0.106 4.244 4.350 -0.000 0.000 0.196 54 E C 1.470 177.985 176.600 -0.141 0.000 1.008 54 E CA 0.958 57.297 56.400 -0.102 0.000 0.852 54 E CB -1.001 28.646 29.700 -0.089 0.000 0.783 54 E HN 0.318 nan 8.360 nan 0.000 0.505 55 L N 0.854 121.970 121.223 -0.178 0.000 2.693 55 L HA 0.218 4.558 4.340 -0.000 0.000 0.235 55 L C 0.610 177.373 176.870 -0.178 0.000 1.127 55 L CA -0.258 54.435 54.840 -0.245 0.000 0.914 55 L CB 0.368 42.161 42.059 -0.444 0.000 1.193 55 L HN -0.114 nan 8.230 nan 0.000 0.502 56 S N -0.995 114.603 115.700 -0.170 0.000 2.672 56 S HA 0.301 4.770 4.470 -0.000 0.000 0.276 56 S C -0.281 174.182 174.600 -0.228 0.000 1.207 56 S CA -0.281 57.793 58.200 -0.209 0.000 1.002 56 S CB 1.120 64.207 63.200 -0.187 0.000 0.998 56 S HN 0.178 nan 8.310 nan 0.000 0.542 57 H N 1.666 120.468 119.070 -0.447 0.000 2.607 57 H HA 0.274 4.830 4.556 -0.000 0.000 0.248 57 H C 0.154 175.207 175.328 -0.458 0.000 1.355 57 H CA -0.456 55.245 56.048 -0.577 0.000 1.524 57 H CB 0.160 29.187 29.762 -1.225 0.000 1.563 57 H HN 0.524 nan 8.280 nan 0.000 0.509 58 K N 1.301 121.493 120.400 -0.347 0.000 2.211 58 K HA -0.032 4.288 4.320 -0.000 0.000 0.203 58 K C 0.258 176.751 176.600 -0.179 0.000 1.050 58 K CA 0.306 56.464 56.287 -0.215 0.000 0.945 58 K CB 0.313 32.709 32.500 -0.173 0.000 0.732 58 K HN 0.584 nan 8.250 nan 0.000 0.451 63 A N 1.092 123.876 122.820 -0.061 0.000 2.258 63 A HA 0.733 5.053 4.320 -0.000 0.000 0.316 63 A C -0.344 177.161 177.584 -0.132 0.000 1.279 63 A CA -0.176 51.904 52.037 0.072 0.000 0.876 63 A CB 0.163 19.308 19.000 0.241 0.000 1.170 63 A HN 0.625 nan 8.150 nan 0.000 0.520 64 F N 1.343 121.349 119.950 0.092 0.000 2.437 64 F HA 0.099 4.626 4.527 -0.000 0.000 0.288 64 F C 1.403 177.234 175.800 0.052 0.000 1.085 64 F CA 0.724 58.755 58.000 0.052 0.000 1.430 64 F CB 0.248 39.271 39.000 0.039 0.000 1.120 64 F HN 0.405 nan 8.300 nan 0.000 0.556 65 S N 1.762 117.606 115.700 0.240 0.000 2.554 65 S HA 0.316 4.785 4.470 -0.000 0.000 0.278 65 S C -2.452 172.218 174.600 0.116 0.000 1.242 65 S CA -1.324 56.969 58.200 0.155 0.000 1.051 65 S CB 0.891 64.170 63.200 0.131 0.000 0.986 65 S HN -0.201 nan 8.310 nan 0.000 0.502 66 P HA 0.210 nan 4.420 nan 0.000 0.268 66 P C 0.940 178.277 177.300 0.062 0.000 1.204 66 P CA 0.683 63.827 63.100 0.074 0.000 0.768 66 P CB 0.235 31.970 31.700 0.059 0.000 0.842 67 G N 1.650 110.481 108.800 0.052 0.000 2.217 67 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.246 67 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.246 67 G C 0.236 175.157 174.900 0.035 0.000 0.990 67 G CA 0.076 45.197 45.100 0.035 0.000 0.627 67 G HN 0.656 nan 8.290 nan 0.000 0.522 68 E N 1.852 122.088 120.200 0.060 0.000 2.452 68 E HA 0.438 4.788 4.350 -0.000 0.000 0.261 68 E C 0.783 177.390 176.600 0.012 0.000 0.987 68 E CA 0.762 57.206 56.400 0.074 0.000 0.926 68 E CB 0.279 30.057 29.700 0.130 0.000 0.934 68 E HN 0.517 nan 8.360 nan 0.000 0.452 69 T N 1.242 115.802 114.554 0.009 0.000 2.916 69 T HA 0.716 5.066 4.350 -0.000 0.000 0.292 69 T C -0.628 174.058 174.700 -0.024 0.000 1.055 69 T CA -0.907 61.127 62.100 -0.110 0.000 1.009 69 T CB 0.876 69.703 68.868 -0.068 0.000 1.118 69 T HN 0.408 nan 8.240 nan 0.000 0.497 70 F N -1.547 118.423 119.950 0.035 0.000 2.668 70 F HA 0.891 5.418 4.527 0.000 0.000 0.309 70 F C -0.994 174.904 175.800 0.164 0.000 1.117 70 F CA -1.220 56.798 58.000 0.030 0.000 0.951 70 F CB 1.229 40.121 39.000 -0.180 0.000 1.323 70 F HN 0.746 nan 8.300 nan 0.000 0.451 71 E N 0.602 121.068 120.200 0.442 0.000 2.433 71 E HA 0.868 5.218 4.350 -0.000 0.000 0.273 71 E C -1.611 175.192 176.600 0.338 0.000 0.950 71 E CA -1.676 54.918 56.400 0.324 0.000 0.796 71 E CB 2.666 32.443 29.700 0.127 0.000 1.330 71 E HN 0.973 nan 8.360 nan 0.000 0.455 72 A N 0.712 123.692 122.820 0.267 0.000 2.547 72 A HA 0.621 4.941 4.320 -0.000 0.000 0.297 72 A C -1.086 176.522 177.584 0.039 0.000 1.056 72 A CA -0.683 51.427 52.037 0.121 0.000 0.688 72 A CB 1.894 20.973 19.000 0.132 0.000 1.282 72 A HN 0.385 nan 8.150 nan 0.000 0.400 73 T N 2.031 116.538 114.554 -0.078 0.000 2.758 73 T HA 0.549 4.899 4.350 -0.000 0.000 0.285 73 T C -1.035 173.576 174.700 -0.148 0.000 0.981 73 T CA 0.258 62.345 62.100 -0.022 0.000 0.965 73 T CB -0.088 68.768 68.868 -0.020 0.000 0.927 73 T HN 0.316 nan 8.240 nan 0.000 0.448 74 F N 2.750 122.635 119.950 -0.108 0.000 2.334 74 F HA 0.273 4.800 4.527 -0.000 0.000 0.367 74 F C 1.649 177.409 175.800 -0.067 0.000 1.115 74 F CA -0.813 57.098 58.000 -0.149 0.000 1.116 74 F CB 1.141 40.011 39.000 -0.217 0.000 1.230 74 F HN 0.639 nan 8.300 nan 0.000 0.484 75 S N 0.430 116.158 115.700 0.047 0.000 2.503 75 S HA 0.158 4.628 4.470 -0.000 0.000 0.217 75 S C 0.242 174.901 174.600 0.099 0.000 0.999 75 S CA -0.177 58.060 58.200 0.061 0.000 0.914 75 S CB -0.164 63.048 63.200 0.019 0.000 0.782 75 S HN 0.535 nan 8.310 nan 0.000 0.520 76 E N 2.658 122.951 120.200 0.155 0.000 2.151 76 E HA 0.411 4.761 4.350 -0.000 0.000 0.275 76 E C -2.916 173.853 176.600 0.281 0.000 0.936 76 E CA -2.554 53.963 56.400 0.195 0.000 0.777 76 E CB 1.130 30.955 29.700 0.209 0.000 1.108 76 E HN 0.189 nan 8.360 nan 0.000 0.401 77 P HA 0.162 nan 4.420 nan 0.000 0.267 77 P C -0.078 177.311 177.300 0.149 0.000 1.200 77 P CA 0.267 63.465 63.100 0.163 0.000 0.772 77 P CB 0.662 32.414 31.700 0.087 0.000 0.855 78 G N 0.070 108.931 108.800 0.103 0.000 2.368 78 G HA2 0.244 4.204 3.960 -0.000 0.000 0.302 78 G HA3 0.244 4.204 3.960 -0.000 0.000 0.302 78 G C -1.531 173.280 174.900 -0.149 0.000 1.329 78 G CA -0.681 44.365 45.100 -0.091 0.000 0.935 78 G HN 0.432 nan 8.290 nan 0.000 0.590 79 T N 0.789 115.172 114.554 -0.287 0.000 2.771 79 T HA 0.649 4.999 4.350 -0.000 0.000 0.281 79 T C -1.255 173.274 174.700 -0.284 0.000 0.982 79 T CA 0.059 62.068 62.100 -0.152 0.000 0.978 79 T CB 0.820 69.649 68.868 -0.065 0.000 0.930 79 T HN 0.393 nan 8.240 nan 0.000 0.447 80 Y N 1.216 121.581 120.300 0.109 0.000 2.364 80 Y HA 0.453 5.003 4.550 -0.000 0.000 0.340 80 Y C 0.863 176.886 175.900 0.205 0.000 0.975 80 Y CA -0.870 57.340 58.100 0.184 0.000 1.089 80 Y CB 1.768 40.403 38.460 0.292 0.000 1.192 80 Y HN 0.472 nan 8.280 nan 0.000 0.454 81 T N 4.232 118.974 114.554 0.315 0.000 2.829 81 T HA 0.487 4.837 4.350 -0.000 0.000 0.282 81 T C -1.202 173.698 174.700 0.332 0.000 0.990 81 T CA -0.558 61.687 62.100 0.241 0.000 1.028 81 T CB 0.340 69.303 68.868 0.158 0.000 0.951 81 T HN 0.529 nan 8.240 nan 0.000 0.460 82 Y N 0.941 121.334 120.300 0.154 0.000 2.581 82 Y HA 0.789 5.339 4.550 -0.000 0.000 0.345 82 Y C -1.310 174.675 175.900 0.142 0.000 1.036 82 Y CA -1.889 56.237 58.100 0.043 0.000 1.042 82 Y CB 1.190 39.616 38.460 -0.056 0.000 1.289 82 Y HN 0.761 nan 8.280 nan 0.000 0.471 83 Y N -0.567 119.839 120.300 0.176 0.000 2.670 83 Y HA 0.647 5.197 4.550 -0.000 0.000 0.334 83 Y C -1.348 174.756 175.900 0.339 0.000 1.185 83 Y CA -2.276 55.961 58.100 0.228 0.000 1.053 83 Y CB 0.873 39.413 38.460 0.133 0.000 1.298 83 Y HN 1.050 nan 8.280 nan 0.000 0.459 84 C N 2.776 122.432 119.300 0.594 0.000 2.307 84 C HA 0.392 4.852 4.460 -0.000 0.000 0.340 84 C C 1.262 176.477 174.990 0.375 0.000 1.275 84 C CA -0.060 59.208 59.018 0.417 0.000 1.811 84 C CB -0.141 27.804 27.740 0.341 0.000 2.372 84 C HN 1.050 nan 8.230 nan 0.000 0.531 85 E N 3.931 124.283 120.200 0.253 0.000 2.028 85 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 85 E C -0.579 176.056 176.600 0.059 0.000 0.988 85 E CA 1.547 58.076 56.400 0.216 0.000 0.799 85 E CB -0.602 29.178 29.700 0.134 0.000 0.755 85 E HN 0.687 nan 8.360 nan 0.000 0.447 86 P HA -0.158 nan 4.420 nan 0.000 0.216 86 P C 0.331 177.423 177.300 -0.348 0.000 1.150 86 P CA 1.599 64.527 63.100 -0.286 0.000 0.837 86 P CB -0.061 31.339 31.700 -0.499 0.000 0.786 87 H N -2.379 116.739 119.070 0.080 0.000 2.528 87 H HA 0.297 4.853 4.556 -0.000 0.000 0.282 87 H C 1.940 177.301 175.328 0.055 0.000 1.097 87 H CA -0.365 55.717 56.048 0.057 0.000 1.121 87 H CB 0.164 29.961 29.762 0.058 0.000 1.590 87 H HN -0.067 nan 8.280 nan 0.000 0.553 88 R N 0.884 121.470 120.500 0.143 0.000 2.096 88 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 88 R C 2.254 178.572 176.300 0.031 0.000 1.127 88 R CA 1.553 57.705 56.100 0.086 0.000 0.968 88 R CB -0.420 29.867 30.300 -0.022 0.000 0.861 88 R HN 0.393 nan 8.270 nan 0.000 0.440 89 G N -0.605 108.214 108.800 0.031 0.000 2.448 89 G HA2 -0.204 3.755 3.960 -0.000 0.000 0.219 89 G HA3 -0.204 3.755 3.960 -0.000 0.000 0.219 89 G C 1.227 176.146 174.900 0.031 0.000 1.127 89 G CA 0.584 45.694 45.100 0.017 0.000 0.766 89 G HN 0.462 nan 8.290 nan 0.000 0.552 90 A N -0.516 122.339 122.820 0.059 0.000 2.275 90 A HA 0.506 4.825 4.320 -0.000 0.000 0.212 90 A C 1.844 179.442 177.584 0.023 0.000 1.201 90 A CA 1.123 53.186 52.037 0.042 0.000 0.843 90 A CB -0.320 18.712 19.000 0.053 0.000 0.873 90 A HN 1.513 nan 8.150 nan 0.000 0.492 91 G N -1.178 107.640 108.800 0.029 0.000 2.141 91 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.231 91 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.231 91 G C 0.265 175.184 174.900 0.033 0.000 0.984 91 G CA 0.243 45.356 45.100 0.021 0.000 0.660 91 G HN 0.612 nan 8.290 nan 0.000 0.525 92 M N 1.628 121.257 119.600 0.049 0.000 3.042 92 M HA 0.522 5.002 4.480 -0.000 0.000 0.283 92 M C -0.443 175.982 176.300 0.209 0.000 1.473 92 M CA 0.136 55.446 55.300 0.017 0.000 1.583 92 M CB 0.047 32.609 32.600 -0.064 0.000 1.221 92 M HN -0.004 nan 8.290 nan 0.000 0.518 93 V N 2.931 122.970 119.914 0.208 0.000 2.789 93 V HA 0.917 5.037 4.120 -0.000 0.000 0.311 93 V C 0.254 176.358 176.094 0.017 0.000 1.073 93 V CA -0.779 61.621 62.300 0.165 0.000 0.921 93 V CB 2.054 33.926 31.823 0.082 0.000 1.009 93 V HN 0.780 nan 8.190 nan 0.000 0.426 94 G N 2.090 110.594 108.800 -0.492 0.000 2.733 94 G HA2 0.768 4.728 3.960 -0.000 0.000 0.288 94 G HA3 0.768 4.728 3.960 -0.000 0.000 0.288 94 G C -1.643 172.972 174.900 -0.474 0.000 1.373 94 G CA -0.775 43.951 45.100 -0.624 0.000 0.895 94 G HN 0.688 nan 8.290 nan 0.000 0.479 95 K N -0.415 119.933 120.400 -0.085 0.000 2.464 95 K HA 0.699 5.018 4.320 -0.000 0.000 0.253 95 K C -1.515 175.200 176.600 0.192 0.000 0.933 95 K CA -0.681 55.664 56.287 0.098 0.000 0.801 95 K CB 1.997 34.526 32.500 0.049 0.000 1.271 95 K HN 0.341 nan 8.250 nan 0.000 0.430 96 I N 3.973 124.668 120.570 0.209 0.000 2.436 96 I HA 0.303 4.473 4.170 -0.000 0.000 0.289 96 I C -0.985 175.170 176.117 0.064 0.000 1.010 96 I CA -1.124 60.198 61.300 0.036 0.000 1.098 96 I CB 2.115 39.976 38.000 -0.230 0.000 1.266 96 I HN 0.281 nan 8.210 nan 0.000 0.434 97 V N 7.029 126.948 119.914 0.008 0.000 2.370 97 V HA 0.333 4.452 4.120 -0.000 0.000 0.283 97 V C -0.179 175.924 176.094 0.016 0.000 1.023 97 V CA -0.747 61.573 62.300 0.034 0.000 0.857 97 V CB 1.816 33.646 31.823 0.012 0.000 0.985 97 V HN 0.485 nan 8.190 nan 0.000 0.443 98 V N 6.006 125.974 119.914 0.090 0.000 2.347 98 V HA 0.552 4.672 4.120 -0.000 0.000 0.280 98 V C -0.042 176.094 176.094 0.070 0.000 1.021 98 V CA -0.158 62.189 62.300 0.078 0.000 0.847 98 V CB 1.392 33.293 31.823 0.131 0.000 0.990 98 V HN 0.991 nan 8.190 nan 0.000 0.444 99 Q N 0.000 119.821 119.800 0.034 0.000 2.315 99 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 99 Q CA 0.000 55.818 55.803 0.026 0.000 1.022 99 Q CB 0.000 28.743 28.738 0.008 0.000 1.108 99 Q HN 0.000 nan 8.270 nan 0.000 0.481