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 3da7_1_B DATA FIRST_RESID 3 DATA SEQUENCE GRTWREADIN YTSGFRNSDR ILYSSDWLIY KTTDHYQTFT KIRXXXXXXX DATA SEQUENCE XDGVADYLQT YHKLPDNYIT KSEAQALGWV ASKGNLADVA PGKSIGGDIF DATA SEQUENCE SNREGKLPG 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 3 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 3 G C 0.000 174.832 174.900 -0.113 0.000 0.946 3 G CA 0.000 45.057 45.100 -0.071 0.000 0.502 4 R N 0.253 120.676 120.500 -0.129 0.000 2.489 4 R HA 0.501 4.841 4.340 -0.000 0.000 0.287 4 R C 0.371 176.522 176.300 -0.249 0.000 1.053 4 R CA 0.579 56.537 56.100 -0.237 0.000 1.036 4 R CB 0.277 30.439 30.300 -0.231 0.000 0.966 4 R HN 0.694 nan 8.270 nan 0.000 0.432 5 T N 0.726 115.059 114.554 -0.368 0.000 2.932 5 T HA 0.540 4.890 4.350 -0.000 0.000 0.289 5 T C -0.835 173.592 174.700 -0.456 0.000 1.039 5 T CA -0.837 61.103 62.100 -0.267 0.000 1.024 5 T CB 1.117 69.872 68.868 -0.188 0.000 1.090 5 T HN 0.599 nan 8.240 nan 0.000 0.496 6 W N 0.174 121.377 121.300 -0.161 0.000 2.781 6 W HA 0.750 5.409 4.660 -0.001 0.000 0.345 6 W C 0.366 176.748 176.519 -0.228 0.000 1.085 6 W CA -1.010 56.233 57.345 -0.169 0.000 1.198 6 W CB 2.016 31.495 29.460 0.033 0.000 1.423 6 W HN 0.596 nan 8.180 nan 0.000 0.532 7 R N 0.960 121.322 120.500 -0.231 0.000 2.867 7 R HA 0.530 4.869 4.340 -0.000 0.000 0.268 7 R C -0.887 175.177 176.300 -0.393 0.000 1.014 7 R CA -1.174 54.687 56.100 -0.398 0.000 0.946 7 R CB 2.680 32.527 30.300 -0.755 0.000 1.208 7 R HN 0.636 nan 8.270 nan 0.000 0.477 8 E N 0.258 120.381 120.200 -0.128 0.000 2.392 8 E HA 0.823 5.173 4.350 -0.000 0.000 0.269 8 E C -1.631 175.033 176.600 0.107 0.000 0.924 8 E CA -1.239 55.154 56.400 -0.011 0.000 0.784 8 E CB 2.308 31.994 29.700 -0.024 0.000 1.292 8 E HN 0.573 nan 8.360 nan 0.000 0.447 9 A N 1.627 124.508 122.820 0.102 0.000 2.574 9 A HA 0.462 4.782 4.320 -0.000 0.000 0.297 9 A C -1.594 176.050 177.584 0.099 0.000 1.062 9 A CA -0.951 51.099 52.037 0.021 0.000 0.686 9 A CB 1.461 20.280 19.000 -0.302 0.000 1.285 9 A HN 0.619 nan 8.150 nan 0.000 0.403 10 D N 1.145 121.655 120.400 0.182 0.000 2.372 10 D HA 0.470 5.109 4.640 -0.000 0.000 0.243 10 D C 0.076 176.515 176.300 0.231 0.000 1.121 10 D CA 0.436 54.535 54.000 0.164 0.000 0.898 10 D CB 0.664 41.522 40.800 0.096 0.000 1.202 10 D HN 0.298 nan 8.370 nan 0.000 0.428 11 I N 1.956 122.618 120.570 0.153 0.000 2.603 11 I HA 0.218 4.388 4.170 -0.000 0.000 0.300 11 I C 0.559 176.750 176.117 0.122 0.000 1.017 11 I CA -0.626 60.762 61.300 0.148 0.000 1.098 11 I CB 1.232 39.294 38.000 0.103 0.000 1.279 11 I HN 0.348 nan 8.210 nan 0.000 0.437 12 N N 2.630 121.390 118.700 0.101 0.000 2.776 12 N HA -0.288 4.452 4.740 -0.000 0.000 0.249 12 N C -0.680 174.881 175.510 0.085 0.000 1.111 12 N CA 0.685 53.774 53.050 0.065 0.000 0.711 12 N CB -1.631 36.882 38.487 0.043 0.000 1.065 12 N HN 0.679 nan 8.380 nan 0.000 0.556 13 Y N 0.052 120.341 120.300 -0.019 0.000 2.327 13 Y HA 0.566 5.116 4.550 -0.000 0.000 0.336 13 Y C 1.362 177.230 175.900 -0.052 0.000 1.035 13 Y CA 1.014 59.096 58.100 -0.030 0.000 1.165 13 Y CB 0.791 39.236 38.460 -0.025 0.000 1.181 13 Y HN 0.211 nan 8.280 nan 0.000 0.494 14 T N 2.384 116.589 114.554 -0.582 0.000 3.330 14 T HA 0.501 4.851 4.350 -0.000 0.000 0.240 14 T C 0.592 174.977 174.700 -0.526 0.000 0.988 14 T CA 0.519 62.379 62.100 -0.400 0.000 1.253 14 T CB -0.694 68.044 68.868 -0.217 0.000 1.163 14 T HN 0.683 nan 8.240 nan 0.000 0.382 15 S N -0.083 115.312 115.700 -0.508 0.000 2.509 15 S HA 0.690 5.160 4.470 -0.000 0.000 0.297 15 S C 1.137 175.500 174.600 -0.395 0.000 1.118 15 S CA -0.014 57.972 58.200 -0.356 0.000 1.074 15 S CB 0.417 63.514 63.200 -0.172 0.000 1.038 15 S HN 1.929 nan 8.310 nan 0.000 0.498 16 G N -0.080 108.648 108.800 -0.119 0.000 2.547 16 G HA2 0.273 4.233 3.960 -0.000 0.000 0.271 16 G HA3 0.273 4.233 3.960 -0.000 0.000 0.271 16 G C 0.527 175.572 174.900 0.242 0.000 1.209 16 G CA 0.267 45.413 45.100 0.077 0.000 0.959 16 G HN 2.133 nan 8.290 nan 0.000 0.563 17 F N 1.808 121.871 119.950 0.189 0.000 2.529 17 F HA 0.658 5.185 4.527 -0.000 0.000 0.365 17 F C 1.317 177.294 175.800 0.295 0.000 1.102 17 F CA 0.848 58.992 58.000 0.240 0.000 1.271 17 F CB -0.355 38.727 39.000 0.136 0.000 1.120 17 F HN 0.784 nan 8.300 nan 0.000 0.579 18 R N 2.277 122.974 120.500 0.329 0.000 2.827 18 R HA 0.274 4.614 4.340 -0.000 0.000 0.269 18 R C 0.137 176.557 176.300 0.200 0.000 1.048 18 R CA 0.618 56.908 56.100 0.318 0.000 1.173 18 R CB 0.394 30.808 30.300 0.190 0.000 1.070 18 R HN 0.990 nan 8.270 nan 0.000 0.498 19 N N -1.568 117.244 118.700 0.188 0.000 2.725 19 N HA 0.066 4.806 4.740 -0.000 0.000 0.312 19 N C -0.082 175.454 175.510 0.044 0.000 1.295 19 N CA -0.715 52.386 53.050 0.085 0.000 0.914 19 N CB 0.713 39.249 38.487 0.081 0.000 1.177 19 N HN 0.436 nan 8.380 nan 0.000 0.601 20 S N -2.615 113.084 115.700 -0.002 0.000 2.597 20 S HA 0.189 4.659 4.470 -0.000 0.000 0.224 20 S C -0.734 173.836 174.600 -0.050 0.000 0.955 20 S CA -0.539 57.653 58.200 -0.012 0.000 0.933 20 S CB -0.615 62.558 63.200 -0.044 0.000 0.788 20 S HN 0.481 nan 8.310 nan 0.000 0.488 21 D N 2.468 122.851 120.400 -0.029 0.000 2.233 21 D HA 0.493 5.132 4.640 -0.000 0.000 0.240 21 D C -0.008 176.262 176.300 -0.050 0.000 1.074 21 D CA -0.220 53.751 54.000 -0.048 0.000 0.838 21 D CB 1.074 41.876 40.800 0.003 0.000 1.124 21 D HN 0.181 nan 8.370 nan 0.000 0.475 22 R N 1.502 121.939 120.500 -0.105 0.000 2.771 22 R HA 0.570 4.909 4.340 -0.000 0.000 0.274 22 R C -0.663 175.636 176.300 -0.002 0.000 0.987 22 R CA -0.858 55.199 56.100 -0.072 0.000 0.908 22 R CB 2.440 32.615 30.300 -0.208 0.000 1.213 22 R HN 0.453 nan 8.270 nan 0.000 0.468 23 I N 2.477 123.084 120.570 0.062 0.000 2.433 23 I HA 0.370 4.540 4.170 -0.000 0.000 0.292 23 I C -1.179 175.046 176.117 0.180 0.000 1.001 23 I CA -0.953 60.428 61.300 0.135 0.000 1.119 23 I CB 1.088 39.177 38.000 0.148 0.000 1.289 23 I HN 0.232 nan 8.210 nan 0.000 0.438 24 L N 8.469 129.825 121.223 0.223 0.000 2.341 24 L HA 0.487 4.826 4.340 -0.000 0.000 0.278 24 L C -1.011 176.191 176.870 0.553 0.000 1.005 24 L CA -0.691 54.260 54.840 0.186 0.000 0.818 24 L CB 1.018 42.988 42.059 -0.148 0.000 1.259 24 L HN 0.585 nan 8.230 nan 0.000 0.418 25 Y N 0.075 120.617 120.300 0.403 0.000 2.492 25 Y HA 0.753 5.302 4.550 -0.000 0.000 0.346 25 Y C 0.001 175.844 175.900 -0.095 0.000 0.997 25 Y CA -1.294 56.956 58.100 0.250 0.000 1.025 25 Y CB 1.401 39.957 38.460 0.161 0.000 1.263 25 Y HN 0.582 nan 8.280 nan 0.000 0.454 26 S N 0.413 115.771 115.700 -0.569 0.000 2.745 26 S HA 0.396 4.866 4.470 -0.000 0.000 0.292 26 S C 0.759 174.753 174.600 -1.011 0.000 1.133 26 S CA -0.159 57.340 58.200 -1.167 0.000 0.998 26 S CB 1.153 63.217 63.200 -1.893 0.000 1.087 26 S HN 1.055 nan 8.310 nan 0.000 0.551 27 S N -0.149 115.010 115.700 -0.901 0.000 2.474 27 S HA -0.072 4.398 4.470 -0.000 0.000 0.235 27 S C 0.727 174.818 174.600 -0.847 0.000 0.997 27 S CA 0.794 58.497 58.200 -0.829 0.000 0.949 27 S CB -0.712 62.193 63.200 -0.492 0.000 0.766 27 S HN 0.880 nan 8.310 nan 0.000 0.517 28 D N -0.819 119.169 120.400 -0.687 0.000 2.463 28 D HA 0.040 4.679 4.640 -0.000 0.000 0.224 28 D C -0.422 175.756 176.300 -0.203 0.000 1.174 28 D CA -0.741 53.041 54.000 -0.364 0.000 0.829 28 D CB -1.191 39.489 40.800 -0.200 0.000 0.993 28 D HN 0.554 nan 8.370 nan 0.000 0.497 29 W N 0.454 121.656 121.300 -0.162 0.000 4.435 29 W HA -0.228 4.431 4.660 -0.000 0.000 0.351 29 W C -0.370 176.139 176.519 -0.017 0.000 1.319 29 W CA -0.363 56.936 57.345 -0.077 0.000 0.791 29 W CB -2.334 27.076 29.460 -0.083 0.000 2.419 29 W HN 0.071 nan 8.180 nan 0.000 1.406 30 L N 1.554 122.791 121.223 0.023 0.000 2.380 30 L HA 0.466 4.806 4.340 -0.000 0.000 0.273 30 L C 0.871 177.945 176.870 0.341 0.000 1.138 30 L CA -0.201 54.741 54.840 0.170 0.000 0.832 30 L CB 0.301 42.492 42.059 0.220 0.000 1.124 30 L HN -0.037 nan 8.230 nan 0.000 0.454 31 I N 2.921 123.697 120.570 0.343 0.000 2.534 31 I HA 0.383 4.552 4.170 -0.000 0.000 0.288 31 I C -1.080 175.174 176.117 0.229 0.000 1.077 31 I CA -0.593 60.944 61.300 0.396 0.000 1.051 31 I CB 1.911 40.080 38.000 0.282 0.000 1.234 31 I HN 0.400 nan 8.210 nan 0.000 0.425 32 Y N 4.390 124.853 120.300 0.272 0.000 2.634 32 Y HA 0.599 5.149 4.550 -0.000 0.000 0.340 32 Y C -0.290 175.707 175.900 0.162 0.000 1.058 32 Y CA -0.901 57.310 58.100 0.186 0.000 1.081 32 Y CB 2.145 40.678 38.460 0.120 0.000 1.295 32 Y HN 0.431 nan 8.280 nan 0.000 0.487 33 K N -0.684 119.901 120.400 0.308 0.000 2.482 33 K HA 0.826 5.146 4.320 -0.000 0.000 0.257 33 K C -1.553 175.114 176.600 0.112 0.000 0.969 33 K CA -0.893 55.497 56.287 0.172 0.000 0.842 33 K CB 2.498 35.056 32.500 0.098 0.000 1.359 33 K HN 0.563 nan 8.250 nan 0.000 0.441 34 T N 0.012 114.537 114.554 -0.049 0.000 2.952 34 T HA 0.310 4.659 4.350 -0.000 0.000 0.305 34 T C -0.066 174.518 174.700 -0.193 0.000 1.064 34 T CA -0.287 61.669 62.100 -0.239 0.000 1.008 34 T CB 1.517 70.033 68.868 -0.587 0.000 1.078 34 T HN 0.801 nan 8.240 nan 0.000 0.459 35 T N -0.355 114.103 114.554 -0.161 0.000 3.040 35 T HA 0.233 4.583 4.350 -0.000 0.000 0.266 35 T C 0.165 174.807 174.700 -0.097 0.000 1.005 35 T CA 0.015 62.054 62.100 -0.102 0.000 0.906 35 T CB 0.014 68.849 68.868 -0.055 0.000 1.082 35 T HN 0.605 nan 8.240 nan 0.000 0.531 36 D N 0.456 120.776 120.400 -0.133 0.000 2.980 36 D HA 0.119 4.759 4.640 -0.000 0.000 0.333 36 D C 0.156 176.435 176.300 -0.036 0.000 1.356 36 D CA -0.737 53.218 54.000 -0.074 0.000 0.847 36 D CB -1.429 39.330 40.800 -0.068 0.000 1.122 36 D HN 0.530 nan 8.370 nan 0.000 0.475 37 H N 0.802 119.735 119.070 -0.229 0.000 2.604 37 H HA -0.304 4.251 4.556 -0.001 0.000 0.321 37 H C -0.555 174.731 175.328 -0.070 0.000 1.132 37 H CA 0.908 56.830 56.048 -0.209 0.000 1.129 37 H CB -1.204 28.561 29.762 0.004 0.000 1.526 37 H HN 0.502 nan 8.280 nan 0.000 0.415 38 Y N -3.063 117.074 120.300 -0.271 0.000 4.879 38 Y HA -0.388 4.162 4.550 -0.000 0.000 0.247 38 Y C 1.755 177.415 175.900 -0.399 0.000 0.985 38 Y CA 1.245 59.087 58.100 -0.430 0.000 2.000 38 Y CB -1.877 36.528 38.460 -0.091 0.000 1.519 38 Y HN 0.481 nan 8.280 nan 0.000 0.613 39 Q N 0.364 120.049 119.800 -0.191 0.000 2.083 39 Q HA -0.024 4.316 4.340 -0.000 0.000 0.198 39 Q C 1.068 176.982 176.000 -0.143 0.000 0.969 39 Q CA 1.671 57.418 55.803 -0.094 0.000 0.838 39 Q CB 0.241 28.952 28.738 -0.045 0.000 0.900 39 Q HN 0.580 nan 8.270 nan 0.000 0.436 40 T N -2.407 111.962 114.554 -0.308 0.000 2.909 40 T HA 0.620 4.969 4.350 -0.000 0.000 0.299 40 T C -0.915 173.519 174.700 -0.443 0.000 1.073 40 T CA -0.852 61.124 62.100 -0.206 0.000 0.999 40 T CB 1.188 70.017 68.868 -0.066 0.000 1.098 40 T HN -0.027 nan 8.240 nan 0.000 0.477 41 F N 0.399 120.366 119.950 0.028 0.000 2.546 41 F HA 0.706 5.233 4.527 -0.001 0.000 0.320 41 F C 0.571 176.464 175.800 0.156 0.000 1.076 41 F CA -0.771 57.269 58.000 0.065 0.000 0.928 41 F CB 2.822 41.815 39.000 -0.011 0.000 1.189 41 F HN 0.619 nan 8.300 nan 0.000 0.465 42 T N 1.398 116.166 114.554 0.356 0.000 2.876 42 T HA 0.286 4.636 4.350 -0.000 0.000 0.289 42 T C -0.701 174.108 174.700 0.182 0.000 1.014 42 T CA -0.998 61.249 62.100 0.245 0.000 0.986 42 T CB 1.841 70.777 68.868 0.112 0.000 1.021 42 T HN 0.421 nan 8.240 nan 0.000 0.458 43 K N 2.288 122.661 120.400 -0.046 0.000 2.326 43 K HA 0.349 4.668 4.320 -0.000 0.000 0.275 43 K C -0.314 176.177 176.600 -0.181 0.000 1.018 43 K CA -0.295 55.718 56.287 -0.457 0.000 0.962 43 K CB 0.378 32.610 32.500 -0.448 0.000 0.953 43 K HN 0.497 nan 8.250 nan 0.000 0.475 44 I N 3.406 123.880 120.570 -0.160 0.000 2.395 44 I HA 0.250 4.420 4.170 -0.000 0.000 0.289 44 I C 0.771 176.859 176.117 -0.049 0.000 1.023 44 I CA 0.044 61.317 61.300 -0.045 0.000 1.350 44 I CB 1.264 39.274 38.000 0.017 0.000 1.409 44 I HN 0.715 nan 8.210 nan 0.000 0.507 55 G N 0.326 109.165 108.800 0.066 0.000 2.595 55 G HA2 0.295 4.254 3.960 -0.000 0.000 0.213 55 G HA3 0.295 4.254 3.960 -0.000 0.000 0.213 55 G C 1.843 176.811 174.900 0.113 0.000 1.141 55 G CA 1.409 46.557 45.100 0.080 0.000 0.806 55 G HN 0.608 nan 8.290 nan 0.000 0.530 56 V N 1.904 121.879 119.914 0.101 0.000 2.343 56 V HA -0.170 3.949 4.120 -0.000 0.000 0.247 56 V C 3.307 179.471 176.094 0.117 0.000 1.051 56 V CA 2.002 64.366 62.300 0.107 0.000 1.036 56 V CB -0.901 30.980 31.823 0.097 0.000 0.654 56 V HN 0.426 nan 8.190 nan 0.000 0.451 57 A N 0.410 123.289 122.820 0.098 0.000 1.892 57 A HA -0.353 3.967 4.320 -0.000 0.000 0.218 57 A C 2.077 179.713 177.584 0.087 0.000 1.188 57 A CA 2.452 54.548 52.037 0.097 0.000 0.631 57 A CB -0.853 18.201 19.000 0.091 0.000 0.822 57 A HN 0.601 nan 8.150 nan 0.000 0.447 58 D N -2.429 118.019 120.400 0.080 0.000 2.178 58 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 58 D C 1.681 178.005 176.300 0.039 0.000 0.980 58 D CA 1.395 55.420 54.000 0.041 0.000 0.842 58 D CB -0.228 40.596 40.800 0.040 0.000 0.948 58 D HN 0.547 nan 8.370 nan 0.000 0.472 59 Y N 0.418 120.728 120.300 0.017 0.000 2.163 59 Y HA -0.053 4.497 4.550 -0.000 0.000 0.288 59 Y C 1.971 177.894 175.900 0.038 0.000 1.136 59 Y CA 1.291 59.450 58.100 0.099 0.000 1.147 59 Y CB -0.210 38.337 38.460 0.146 0.000 0.987 59 Y HN -0.010 nan 8.280 nan 0.000 0.509 60 L N -0.151 121.178 121.223 0.176 0.000 2.012 60 L HA -0.312 4.028 4.340 -0.000 0.000 0.210 60 L C 2.603 179.332 176.870 -0.235 0.000 1.073 60 L CA 1.521 56.370 54.840 0.013 0.000 0.748 60 L CB -0.691 41.393 42.059 0.042 0.000 0.891 60 L HN 0.255 nan 8.230 nan 0.000 0.431 61 Q N -0.626 119.079 119.800 -0.159 0.000 2.096 61 Q HA -0.170 4.170 4.340 -0.000 0.000 0.204 61 Q C 2.227 177.999 176.000 -0.382 0.000 0.982 61 Q CA 2.165 57.823 55.803 -0.241 0.000 0.850 61 Q CB -0.695 27.977 28.738 -0.109 0.000 0.901 61 Q HN 0.539 nan 8.270 nan 0.000 0.422 62 T N -0.164 114.115 114.554 -0.459 0.000 2.809 62 T HA -0.074 4.276 4.350 -0.000 0.000 0.260 62 T C 1.171 175.303 174.700 -0.947 0.000 1.039 62 T CA 1.189 62.834 62.100 -0.758 0.000 1.141 62 T CB -0.180 68.090 68.868 -0.997 0.000 0.869 62 T HN 0.270 nan 8.240 nan 0.000 0.437 63 Y N -0.552 119.445 120.300 -0.504 0.000 2.442 63 Y HA 0.342 4.892 4.550 -0.000 0.000 0.250 63 Y C 0.785 176.513 175.900 -0.288 0.000 1.113 63 Y CA -0.846 56.975 58.100 -0.465 0.000 1.273 63 Y CB -0.283 37.810 38.460 -0.611 0.000 1.138 63 Y HN 0.386 nan 8.280 nan 0.000 0.522 64 H N 0.574 119.385 119.070 -0.431 0.000 2.862 64 H HA -0.181 4.374 4.556 -0.000 0.000 0.290 64 H C -0.185 175.194 175.328 0.085 0.000 1.211 64 H CA 0.766 56.496 56.048 -0.531 0.000 1.140 64 H CB -1.210 28.343 29.762 -0.350 0.000 1.341 64 H HN 0.423 nan 8.280 nan 0.000 0.392 65 K N -0.636 119.898 120.400 0.223 0.000 2.607 65 K HA 0.515 4.835 4.320 -0.000 0.000 0.287 65 K C -1.055 175.708 176.600 0.271 0.000 0.996 65 K CA -1.046 55.401 56.287 0.268 0.000 0.876 65 K CB 1.673 34.316 32.500 0.239 0.000 1.496 65 K HN -0.016 nan 8.250 nan 0.000 0.415 66 L N 1.474 122.792 121.223 0.157 0.000 2.436 66 L HA 0.337 4.677 4.340 -0.000 0.000 0.265 66 L C -1.988 174.947 176.870 0.107 0.000 1.168 66 L CA -1.867 53.004 54.840 0.051 0.000 0.815 66 L CB 0.408 42.385 42.059 -0.136 0.000 1.109 66 L HN 0.533 nan 8.230 nan 0.000 0.462 67 P HA -0.072 nan 4.420 nan 0.000 0.271 67 P C -0.214 177.045 177.300 -0.069 0.000 1.233 67 P CA -0.045 62.746 63.100 -0.515 0.000 0.795 67 P CB 0.426 31.864 31.700 -0.436 0.000 0.936 68 D N 0.021 120.347 120.400 -0.123 0.000 2.348 68 D HA -0.087 4.553 4.640 -0.000 0.000 0.216 68 D C 0.941 177.207 176.300 -0.056 0.000 0.970 68 D CA 0.747 54.722 54.000 -0.041 0.000 0.889 68 D CB -0.430 40.342 40.800 -0.047 0.000 0.912 68 D HN 0.454 nan 8.370 nan 0.000 0.524 69 N N 0.015 118.632 118.700 -0.139 0.000 2.362 69 N HA -0.119 4.620 4.740 -0.000 0.000 0.204 69 N C -0.565 174.727 175.510 -0.363 0.000 1.166 69 N CA -0.077 52.823 53.050 -0.251 0.000 0.831 69 N CB -0.315 37.974 38.487 -0.330 0.000 1.008 69 N HN 0.099 nan 8.380 nan 0.000 0.472 70 Y N 1.028 121.292 120.300 -0.060 0.000 2.393 70 Y HA 0.546 5.096 4.550 -0.001 0.000 0.341 70 Y C 0.405 176.279 175.900 -0.043 0.000 0.988 70 Y CA -1.227 56.842 58.100 -0.052 0.000 1.078 70 Y CB 1.629 40.074 38.460 -0.025 0.000 1.203 70 Y HN -0.019 nan 8.280 nan 0.000 0.453 71 I N -0.584 120.044 120.570 0.096 0.000 2.730 71 I HA 0.691 4.861 4.170 -0.000 0.000 0.298 71 I C -0.053 176.082 176.117 0.031 0.000 1.089 71 I CA -1.162 60.163 61.300 0.042 0.000 1.041 71 I CB 2.202 40.188 38.000 -0.023 0.000 1.235 71 I HN 0.564 nan 8.210 nan 0.000 0.423 72 T N 0.540 115.121 114.554 0.045 0.000 2.860 72 T HA 0.263 4.613 4.350 -0.000 0.000 0.299 72 T C 0.810 175.527 174.700 0.030 0.000 1.045 72 T CA -0.308 61.821 62.100 0.048 0.000 1.071 72 T CB 1.222 70.129 68.868 0.066 0.000 0.985 72 T HN 0.820 nan 8.240 nan 0.000 0.537 73 K N 0.791 121.228 120.400 0.061 0.000 2.074 73 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 73 K C 2.606 179.327 176.600 0.201 0.000 1.048 73 K CA 1.893 58.265 56.287 0.142 0.000 0.926 73 K CB -0.356 32.288 32.500 0.239 0.000 0.713 73 K HN 0.816 nan 8.250 nan 0.000 0.444 74 S N 0.238 116.023 115.700 0.141 0.000 2.561 74 S HA -0.026 4.444 4.470 -0.000 0.000 0.225 74 S C 1.531 176.193 174.600 0.104 0.000 0.977 74 S CA 0.524 58.800 58.200 0.126 0.000 0.926 74 S CB 0.034 63.289 63.200 0.091 0.000 0.769 74 S HN 0.258 nan 8.310 nan 0.000 0.533 75 E N 1.385 121.636 120.200 0.084 0.000 2.112 75 E HA 0.116 4.465 4.350 -0.000 0.000 0.190 75 E C 2.370 179.016 176.600 0.075 0.000 0.979 75 E CA 0.784 57.222 56.400 0.064 0.000 0.814 75 E CB -0.299 29.427 29.700 0.042 0.000 0.762 75 E HN 0.689 nan 8.360 nan 0.000 0.460 76 A N 1.292 124.159 122.820 0.078 0.000 1.933 76 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 76 A C 1.979 179.737 177.584 0.290 0.000 1.175 76 A CA 1.245 53.351 52.037 0.116 0.000 0.628 76 A CB -0.337 18.617 19.000 -0.077 0.000 0.814 76 A HN 0.169 nan 8.150 nan 0.000 0.444 77 Q N -0.953 119.019 119.800 0.287 0.000 2.378 77 Q HA 0.091 4.431 4.340 -0.000 0.000 0.205 77 Q C 2.129 178.210 176.000 0.135 0.000 0.954 77 Q CA 0.774 56.710 55.803 0.222 0.000 0.901 77 Q CB -0.188 28.655 28.738 0.175 0.000 0.981 77 Q HN 0.692 nan 8.270 nan 0.000 0.483 78 A N 0.589 123.478 122.820 0.114 0.000 2.021 78 A HA 0.012 4.332 4.320 -0.000 0.000 0.216 78 A C 1.780 179.411 177.584 0.078 0.000 1.163 78 A CA 0.436 52.521 52.037 0.080 0.000 0.676 78 A CB -0.115 18.924 19.000 0.065 0.000 0.818 78 A HN 0.252 nan 8.150 nan 0.000 0.453 79 L N -0.817 120.464 121.223 0.096 0.000 2.599 79 L HA 0.161 4.500 4.340 -0.000 0.000 0.230 79 L C 1.493 178.430 176.870 0.112 0.000 1.141 79 L CA 0.572 55.466 54.840 0.090 0.000 0.877 79 L CB -0.486 41.622 42.059 0.082 0.000 1.009 79 L HN 0.566 nan 8.230 nan 0.000 0.447 80 G N -0.456 108.419 108.800 0.126 0.000 2.149 80 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.235 80 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.235 80 G C -0.172 174.826 174.900 0.164 0.000 1.018 80 G CA -0.177 44.990 45.100 0.112 0.000 0.728 80 G HN 0.406 nan 8.290 nan 0.000 0.508 81 W N 0.632 121.945 121.300 0.021 0.000 2.210 81 W HA 0.490 5.150 4.660 0.000 0.000 0.330 81 W C -0.056 176.477 176.519 0.023 0.000 1.334 81 W CA -0.203 57.156 57.345 0.024 0.000 1.227 81 W CB 0.830 30.303 29.460 0.022 0.000 1.178 81 W HN 0.427 nan 8.180 nan 0.000 0.560 82 V N 8.350 127.949 119.914 -0.524 0.000 2.482 82 V HA 0.377 4.497 4.120 -0.000 0.000 0.295 82 V C 0.922 176.469 176.094 -0.912 0.000 1.026 82 V CA -0.369 61.556 62.300 -0.626 0.000 0.856 82 V CB 0.460 32.126 31.823 -0.260 0.000 1.001 82 V HN 0.860 nan 8.190 nan 0.000 0.424 83 A N 3.807 125.933 122.820 -1.156 0.000 1.892 83 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 83 A C 2.272 179.681 177.584 -0.291 0.000 1.188 83 A CA 2.650 54.170 52.037 -0.862 0.000 0.631 83 A CB -0.516 18.112 19.000 -0.619 0.000 0.822 83 A HN 0.864 nan 8.150 nan 0.000 0.447 84 S N 0.959 116.521 115.700 -0.230 0.000 2.359 84 S HA -0.255 4.215 4.470 -0.000 0.000 0.222 84 S C 1.884 176.452 174.600 -0.052 0.000 1.038 84 S CA 1.658 59.797 58.200 -0.102 0.000 1.051 84 S CB -0.524 62.621 63.200 -0.092 0.000 0.944 84 S HN 0.738 nan 8.310 nan 0.000 0.433 85 K N 1.387 121.746 120.400 -0.068 0.000 2.074 85 K HA 0.010 4.329 4.320 -0.000 0.000 0.209 85 K C 1.263 177.894 176.600 0.052 0.000 1.048 85 K CA 0.876 57.157 56.287 -0.010 0.000 0.926 85 K CB -0.965 31.526 32.500 -0.015 0.000 0.713 85 K HN 0.577 nan 8.250 nan 0.000 0.444 86 G N 2.427 111.286 108.800 0.099 0.000 2.643 86 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.280 86 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.280 86 G C -0.142 174.916 174.900 0.263 0.000 1.120 86 G CA 0.213 45.453 45.100 0.234 0.000 1.165 86 G HN 0.354 nan 8.290 nan 0.000 0.540 87 N N -0.576 118.356 118.700 0.388 0.000 2.197 87 N HA 0.197 4.937 4.740 -0.000 0.000 0.201 87 N C 1.966 177.708 175.510 0.387 0.000 1.148 87 N CA 0.403 53.654 53.050 0.334 0.000 0.883 87 N CB 0.090 38.769 38.487 0.320 0.000 1.012 87 N HN 0.434 nan 8.380 nan 0.000 0.507 88 L N 0.557 122.013 121.223 0.389 0.000 2.095 88 L HA 0.328 4.667 4.340 -0.000 0.000 0.204 88 L C 1.968 178.891 176.870 0.088 0.000 1.080 88 L CA 1.428 56.330 54.840 0.104 0.000 0.759 88 L CB -0.832 41.094 42.059 -0.223 0.000 0.914 88 L HN 0.118 nan 8.230 nan 0.000 0.439 89 A N -0.655 122.248 122.820 0.139 0.000 2.024 89 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 89 A C 1.747 179.367 177.584 0.060 0.000 1.164 89 A CA 2.003 54.090 52.037 0.083 0.000 0.643 89 A CB -0.622 18.413 19.000 0.058 0.000 0.806 89 A HN 0.564 nan 8.150 nan 0.000 0.451 90 D N -0.649 119.801 120.400 0.082 0.000 2.259 90 D HA -0.012 4.628 4.640 -0.000 0.000 0.216 90 D C 2.042 178.382 176.300 0.066 0.000 0.961 90 D CA 1.555 55.595 54.000 0.067 0.000 0.878 90 D CB -0.638 40.205 40.800 0.073 0.000 1.009 90 D HN 0.448 nan 8.370 nan 0.000 0.490 91 V N -1.536 118.434 119.914 0.093 0.000 2.878 91 V HA 0.414 4.534 4.120 -0.000 0.000 0.250 91 V C 1.119 177.246 176.094 0.055 0.000 1.075 91 V CA 0.702 63.055 62.300 0.088 0.000 1.096 91 V CB -0.588 31.321 31.823 0.143 0.000 0.724 91 V HN 0.120 nan 8.190 nan 0.000 0.467 92 A N 1.171 124.010 122.820 0.032 0.000 3.030 92 A HA 0.733 5.053 4.320 -0.000 0.000 0.335 92 A C -2.904 174.673 177.584 -0.013 0.000 1.089 92 A CA -1.409 50.623 52.037 -0.009 0.000 0.807 92 A CB 0.102 19.064 19.000 -0.064 0.000 1.099 92 A HN 0.342 nan 8.150 nan 0.000 0.474 93 P HA 0.252 nan 4.420 nan 0.000 0.261 93 P C 1.216 178.503 177.300 -0.021 0.000 1.203 93 P CA 2.144 65.242 63.100 -0.004 0.000 0.767 93 P CB 0.675 32.374 31.700 -0.002 0.000 0.785 94 G N 2.066 110.853 108.800 -0.021 0.000 2.199 94 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.254 94 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.254 94 G C 0.258 175.117 174.900 -0.068 0.000 0.982 94 G CA -0.181 44.894 45.100 -0.042 0.000 0.632 94 G HN 0.445 nan 8.290 nan 0.000 0.529 95 K N 0.739 121.096 120.400 -0.070 0.000 2.126 95 K HA 0.732 5.052 4.320 -0.000 0.000 0.257 95 K C 0.198 176.704 176.600 -0.158 0.000 1.007 95 K CA -0.200 56.007 56.287 -0.135 0.000 0.928 95 K CB 1.407 33.830 32.500 -0.129 0.000 1.013 95 K HN 0.153 nan 8.250 nan 0.000 0.473 96 S N 0.622 116.145 115.700 -0.295 0.000 2.648 96 S HA 0.520 4.990 4.470 -0.000 0.000 0.305 96 S C -0.127 174.345 174.600 -0.213 0.000 1.094 96 S CA -0.805 57.197 58.200 -0.329 0.000 0.983 96 S CB 1.054 64.011 63.200 -0.405 0.000 1.101 96 S HN 0.296 nan 8.310 nan 0.000 0.514 97 I N 2.351 122.774 120.570 -0.246 0.000 2.441 97 I HA 0.565 4.735 4.170 -0.000 0.000 0.287 97 I C 0.829 177.040 176.117 0.157 0.000 1.049 97 I CA 0.395 61.618 61.300 -0.129 0.000 1.381 97 I CB 0.203 38.041 38.000 -0.271 0.000 1.409 97 I HN 0.785 nan 8.210 nan 0.000 0.523 98 G N 2.589 111.488 108.800 0.166 0.000 2.519 98 G HA2 0.500 4.459 3.960 -0.000 0.000 0.292 98 G HA3 0.500 4.459 3.960 -0.000 0.000 0.292 98 G C 0.001 174.939 174.900 0.063 0.000 1.507 98 G CA 0.149 45.293 45.100 0.072 0.000 0.806 98 G HN 0.917 nan 8.290 nan 0.000 0.523 99 G N -0.457 108.392 108.800 0.083 0.000 2.195 99 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.224 99 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.224 99 G C 0.013 174.970 174.900 0.095 0.000 0.990 99 G CA 0.414 45.598 45.100 0.141 0.000 0.639 99 G HN 0.806 nan 8.290 nan 0.000 0.514 100 D N 0.732 121.180 120.400 0.081 0.000 2.372 100 D HA 0.337 4.977 4.640 -0.000 0.000 0.243 100 D C 1.327 177.662 176.300 0.059 0.000 1.121 100 D CA -0.144 53.900 54.000 0.073 0.000 0.898 100 D CB 0.951 41.807 40.800 0.093 0.000 1.202 100 D HN 0.310 nan 8.370 nan 0.000 0.428 101 I N 1.709 122.307 120.570 0.046 0.000 2.826 101 I HA -0.149 4.021 4.170 -0.000 0.000 0.295 101 I C 0.265 176.450 176.117 0.114 0.000 1.213 101 I CA 0.555 61.880 61.300 0.041 0.000 1.436 101 I CB 0.054 38.060 38.000 0.010 0.000 1.348 101 I HN 0.179 nan 8.210 nan 0.000 0.570 102 F N 5.746 125.670 119.950 -0.043 0.000 2.449 102 F HA 0.303 4.830 4.527 -0.000 0.000 0.342 102 F C 0.882 176.651 175.800 -0.051 0.000 1.127 102 F CA -0.340 57.631 58.000 -0.048 0.000 0.975 102 F CB 1.507 40.489 39.000 -0.030 0.000 1.146 102 F HN 0.359 nan 8.300 nan 0.000 0.444 103 S N 3.846 119.171 115.700 -0.625 0.000 2.575 103 S HA -0.037 4.433 4.470 -0.000 0.000 0.215 103 S C 0.461 174.670 174.600 -0.651 0.000 0.966 103 S CA 0.346 58.263 58.200 -0.472 0.000 0.911 103 S CB -0.728 62.278 63.200 -0.324 0.000 0.780 103 S HN 0.777 nan 8.310 nan 0.000 0.514 104 N N 1.882 119.797 118.700 -1.309 0.000 2.705 104 N HA -0.205 4.534 4.740 -0.000 0.000 0.255 104 N C 0.424 175.608 175.510 -0.545 0.000 1.008 104 N CA 0.322 52.791 53.050 -0.969 0.000 0.742 104 N CB -1.098 37.011 38.487 -0.630 0.000 0.906 104 N HN 0.440 nan 8.380 nan 0.000 0.541 105 R N -0.048 120.140 120.500 -0.520 0.000 2.235 105 R HA 0.013 4.352 4.340 -0.000 0.000 0.213 105 R C 0.754 176.935 176.300 -0.198 0.000 1.059 105 R CA 1.016 56.931 56.100 -0.307 0.000 0.997 105 R CB 0.120 30.249 30.300 -0.285 0.000 0.884 105 R HN 0.391 nan 8.270 nan 0.000 0.462 106 E N -0.353 119.743 120.200 -0.174 0.000 2.481 106 E HA 0.084 4.434 4.350 -0.000 0.000 0.198 106 E C 0.814 177.354 176.600 -0.100 0.000 1.027 106 E CA 0.388 56.734 56.400 -0.090 0.000 0.900 106 E CB 1.005 30.700 29.700 -0.009 0.000 0.993 106 E HN 0.430 nan 8.360 nan 0.000 0.482 107 G N 2.575 111.277 108.800 -0.163 0.000 2.225 107 G HA2 -0.357 3.602 3.960 -0.000 0.000 0.267 107 G HA3 -0.357 3.602 3.960 -0.000 0.000 0.267 107 G C 0.961 175.762 174.900 -0.165 0.000 1.024 107 G CA 0.919 45.925 45.100 -0.157 0.000 0.784 107 G HN 0.265 nan 8.290 nan 0.000 0.507 108 K N -1.127 119.146 120.400 -0.211 0.000 2.305 108 K HA 0.247 4.567 4.320 -0.000 0.000 0.199 108 K C 1.236 177.597 176.600 -0.398 0.000 1.047 108 K CA 0.363 56.536 56.287 -0.190 0.000 0.976 108 K CB 0.180 32.687 32.500 0.012 0.000 0.765 108 K HN 0.446 nan 8.250 nan 0.000 0.474 109 L N 1.707 122.550 121.223 -0.634 0.000 2.344 109 L HA 0.314 4.654 4.340 -0.000 0.000 0.272 109 L C -2.297 174.366 176.870 -0.344 0.000 1.035 109 L CA -2.582 51.767 54.840 -0.820 0.000 0.807 109 L CB 0.751 41.870 42.059 -1.565 0.000 1.237 109 L HN -0.231 nan 8.230 nan 0.000 0.442 110 P HA -0.082 nan 4.420 nan 0.000 0.261 110 P C 0.093 177.528 177.300 0.226 0.000 1.165 110 P CA 0.256 63.431 63.100 0.125 0.000 0.759 110 P CB 0.328 32.189 31.700 0.269 0.000 0.772 111 G N 0.000 108.867 108.800 0.112 0.000 5.446 111 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 111 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 111 G CA 0.000 45.159 45.100 0.099 0.000 0.502 111 G HN 0.000 nan 8.290 nan 0.000 0.925