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 2w4d_1_D DATA FIRST_RESID 2 DATA SEQUENCE AIVRAHLKIY GRVQGVGFRW SMQREARKLG VNGWVRNLPD GSVEAVLEGD DATA SEQUENCE EERVEALIGW AHQGPPLARV TRVEVKWEQP KGEKGFRIVA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.598 177.584 0.024 0.000 1.274 2 A CA 0.000 52.041 52.037 0.007 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 3 I N 2.130 122.719 120.570 0.033 0.000 2.533 3 I HA 0.388 4.558 4.170 -0.002 0.000 0.284 3 I C 0.600 176.763 176.117 0.077 0.000 1.109 3 I CA 0.221 61.553 61.300 0.053 0.000 1.412 3 I CB 0.236 38.264 38.000 0.048 0.000 1.396 3 I HN 0.755 nan 8.210 nan 0.000 0.543 4 V N 5.015 125.001 119.914 0.120 0.000 3.074 4 V HA 0.737 4.856 4.120 -0.002 0.000 0.314 4 V C -0.417 175.813 176.094 0.226 0.000 1.117 4 V CA -1.125 61.297 62.300 0.203 0.000 1.014 4 V CB 2.538 34.531 31.823 0.283 0.000 1.057 4 V HN 0.843 nan 8.190 nan 0.000 0.438 5 R N 1.544 122.206 120.500 0.270 0.000 2.532 5 R HA 0.827 5.166 4.340 -0.002 0.000 0.297 5 R C -0.963 175.354 176.300 0.028 0.000 0.984 5 R CA -0.127 56.048 56.100 0.126 0.000 0.884 5 R CB 1.812 32.163 30.300 0.085 0.000 1.182 5 R HN 1.323 nan 8.270 nan 0.000 0.442 6 A N 3.880 126.564 122.820 -0.226 0.000 2.343 6 A HA 0.342 4.661 4.320 -0.002 0.000 0.316 6 A C -1.534 175.821 177.584 -0.383 0.000 1.104 6 A CA -0.670 50.994 52.037 -0.622 0.000 0.768 6 A CB 1.135 19.514 19.000 -1.034 0.000 1.213 6 A HN 0.814 nan 8.150 nan 0.000 0.456 7 H N 4.017 122.830 119.070 -0.429 0.000 2.541 7 H HA 0.576 5.131 4.556 -0.002 0.000 0.316 7 H C -1.366 173.793 175.328 -0.282 0.000 1.043 7 H CA -0.177 55.680 56.048 -0.318 0.000 1.232 7 H CB 0.603 30.241 29.762 -0.206 0.000 1.406 7 H HN 0.580 nan 8.280 nan 0.000 0.469 8 L N 4.297 125.252 121.223 -0.448 0.000 2.334 8 L HA 0.453 4.792 4.340 -0.002 0.000 0.272 8 L C -0.076 176.652 176.870 -0.237 0.000 1.020 8 L CA -1.033 53.649 54.840 -0.264 0.000 0.812 8 L CB 1.484 43.411 42.059 -0.221 0.000 1.264 8 L HN 0.395 nan 8.230 nan 0.000 0.439 9 K N 3.667 124.010 120.400 -0.094 0.000 2.613 9 K HA 0.545 4.864 4.320 -0.002 0.000 0.248 9 K C -1.132 175.421 176.600 -0.077 0.000 0.959 9 K CA -0.203 56.048 56.287 -0.059 0.000 0.855 9 K CB 2.175 34.768 32.500 0.155 0.000 1.143 9 K HN 0.471 nan 8.250 nan 0.000 0.437 10 I N 3.361 123.758 120.570 -0.287 0.000 2.354 10 I HA 0.382 4.551 4.170 -0.002 0.000 0.292 10 I C -0.537 175.308 176.117 -0.454 0.000 0.989 10 I CA -0.973 60.143 61.300 -0.307 0.000 1.188 10 I CB 0.788 38.524 38.000 -0.441 0.000 1.342 10 I HN 0.365 nan 8.210 nan 0.000 0.457 11 Y N 3.337 123.534 120.300 -0.170 0.000 2.587 11 Y HA 0.848 5.397 4.550 -0.002 0.000 0.337 11 Y C 0.816 176.649 175.900 -0.111 0.000 1.065 11 Y CA -0.140 57.886 58.100 -0.123 0.000 1.126 11 Y CB 2.114 40.531 38.460 -0.072 0.000 1.279 11 Y HN 0.784 nan 8.280 nan 0.000 0.489 12 G N 0.921 109.768 108.800 0.078 0.000 2.250 12 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.196 12 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.196 12 G C -1.207 173.693 174.900 -0.001 0.000 1.308 12 G CA -1.071 44.050 45.100 0.035 0.000 1.207 12 G HN 0.619 nan 8.290 nan 0.000 0.505 13 R N 0.907 121.407 120.500 0.001 0.000 2.565 13 R HA 0.466 4.805 4.340 -0.002 0.000 0.286 13 R C 1.015 177.316 176.300 0.003 0.000 1.256 13 R CA 0.461 56.565 56.100 0.007 0.000 1.238 13 R CB 0.043 30.356 30.300 0.022 0.000 1.153 13 R HN 1.074 nan 8.270 nan 0.000 0.553 14 V N -0.314 119.569 119.914 -0.052 0.000 3.432 14 V HA 0.279 4.398 4.120 -0.002 0.000 0.298 14 V C 0.265 176.332 176.094 -0.045 0.000 1.464 14 V CA -0.222 62.014 62.300 -0.105 0.000 1.046 14 V CB 0.285 31.863 31.823 -0.409 0.000 0.887 14 V HN 0.445 nan 8.190 nan 0.000 0.441 15 Q N 0.694 120.487 119.800 -0.013 0.000 2.306 15 Q HA 0.637 4.976 4.340 -0.002 0.000 0.265 15 Q C 0.892 176.924 176.000 0.054 0.000 1.022 15 Q CA -0.247 55.569 55.803 0.022 0.000 0.853 15 Q CB 1.777 30.509 28.738 -0.010 0.000 1.327 15 Q HN 0.634 nan 8.270 nan 0.000 0.449 16 G N 0.417 109.260 108.800 0.072 0.000 2.160 16 G HA2 -0.249 3.710 3.960 -0.002 0.000 0.251 16 G HA3 -0.249 3.710 3.960 -0.002 0.000 0.251 16 G C 0.306 175.252 174.900 0.076 0.000 1.008 16 G CA 0.603 45.741 45.100 0.062 0.000 0.724 16 G HN 0.732 nan 8.290 nan 0.000 0.514 17 V N -4.000 115.985 119.914 0.118 0.000 3.252 17 V HA 0.694 4.813 4.120 -0.002 0.000 0.320 17 V C 1.547 177.736 176.094 0.157 0.000 1.459 17 V CA 0.772 63.146 62.300 0.123 0.000 1.095 17 V CB 0.106 32.011 31.823 0.136 0.000 0.997 17 V HN 2.124 nan 8.190 nan 0.000 0.469 18 G N 0.481 109.389 108.800 0.180 0.000 2.176 18 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.252 18 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.252 18 G C 0.232 175.322 174.900 0.318 0.000 1.024 18 G CA 0.644 45.884 45.100 0.234 0.000 0.755 18 G HN 0.578 nan 8.290 nan 0.000 0.507 19 F N 0.569 120.634 119.950 0.193 0.000 2.113 19 F HA 0.044 4.570 4.527 -0.001 0.000 0.297 19 F C 2.793 178.744 175.800 0.251 0.000 1.103 19 F CA 2.212 60.336 58.000 0.208 0.000 1.248 19 F CB -0.165 38.900 39.000 0.108 0.000 0.999 19 F HN 0.246 nan 8.300 nan 0.000 0.475 20 R N -1.288 119.503 120.500 0.485 0.000 2.083 20 R HA -0.258 4.081 4.340 -0.002 0.000 0.237 20 R C 2.117 178.600 176.300 0.304 0.000 1.137 20 R CA 2.024 58.357 56.100 0.388 0.000 0.951 20 R CB -1.195 29.286 30.300 0.301 0.000 0.851 20 R HN 0.501 nan 8.270 nan 0.000 0.434 21 W N 1.351 122.730 121.300 0.132 0.000 2.358 21 W HA -0.132 4.527 4.660 -0.001 0.000 0.303 21 W C 2.163 178.683 176.519 0.002 0.000 1.208 21 W CA 1.572 58.958 57.345 0.067 0.000 1.274 21 W CB -0.249 29.240 29.460 0.049 0.000 1.138 21 W HN -0.095 nan 8.180 nan 0.000 0.515 22 S N 0.436 116.155 115.700 0.032 0.000 2.383 22 S HA -0.250 4.219 4.470 -0.002 0.000 0.227 22 S C 1.883 176.147 174.600 -0.560 0.000 1.026 22 S CA 1.602 59.643 58.200 -0.266 0.000 0.981 22 S CB -0.616 62.653 63.200 0.116 0.000 0.818 22 S HN 0.432 nan 8.310 nan 0.000 0.472 23 M N 1.073 120.494 119.600 -0.300 0.000 2.175 23 M HA -0.102 4.377 4.480 -0.002 0.000 0.264 23 M C 2.365 178.244 176.300 -0.701 0.000 1.063 23 M CA 1.320 56.325 55.300 -0.491 0.000 1.119 23 M CB -0.177 32.495 32.600 0.120 0.000 1.377 23 M HN 0.212 nan 8.290 nan 0.000 0.415 24 Q N 0.836 120.376 119.800 -0.433 0.000 2.050 24 Q HA -0.246 4.093 4.340 -0.002 0.000 0.202 24 Q C 2.083 177.749 176.000 -0.556 0.000 0.980 24 Q CA 1.916 57.494 55.803 -0.375 0.000 0.840 24 Q CB -0.441 28.257 28.738 -0.067 0.000 0.898 24 Q HN 0.582 nan 8.270 nan 0.000 0.424 25 R N 0.009 120.076 120.500 -0.723 0.000 2.080 25 R HA -0.179 4.160 4.340 -0.002 0.000 0.236 25 R C 2.030 177.948 176.300 -0.637 0.000 1.137 25 R CA 1.775 57.446 56.100 -0.715 0.000 0.943 25 R CB -0.081 29.617 30.300 -1.002 0.000 0.846 25 R HN 0.097 nan 8.270 nan 0.000 0.431 26 E N 0.223 119.931 120.200 -0.820 0.000 2.110 26 E HA -0.114 4.236 4.350 -0.002 0.000 0.193 26 E C 1.683 177.881 176.600 -0.670 0.000 0.988 26 E CA 1.503 57.391 56.400 -0.853 0.000 0.804 26 E CB -0.226 28.592 29.700 -1.470 0.000 0.745 26 E HN 0.476 nan 8.360 nan 0.000 0.458 27 A N 0.646 123.013 122.820 -0.755 0.000 1.877 27 A HA -0.212 4.107 4.320 -0.002 0.000 0.216 27 A C 2.189 179.542 177.584 -0.385 0.000 1.186 27 A CA 2.053 53.684 52.037 -0.677 0.000 0.620 27 A CB -0.536 17.681 19.000 -1.305 0.000 0.822 27 A HN 0.215 nan 8.150 nan 0.000 0.443 28 R N 0.359 120.656 120.500 -0.338 0.000 2.091 28 R HA -0.129 4.210 4.340 -0.002 0.000 0.238 28 R C 1.894 178.086 176.300 -0.180 0.000 1.136 28 R CA 2.271 58.255 56.100 -0.193 0.000 0.959 28 R CB -0.481 29.715 30.300 -0.174 0.000 0.856 28 R HN 0.512 nan 8.270 nan 0.000 0.437 29 K N 0.079 120.338 120.400 -0.235 0.000 2.097 29 K HA -0.074 4.245 4.320 -0.002 0.000 0.206 29 K C 1.948 178.453 176.600 -0.158 0.000 1.049 29 K CA 1.662 57.835 56.287 -0.190 0.000 0.933 29 K CB -0.144 32.220 32.500 -0.227 0.000 0.717 29 K HN 0.233 nan 8.250 nan 0.000 0.442 30 L N -0.461 120.650 121.223 -0.187 0.000 2.492 30 L HA 0.092 4.432 4.340 -0.002 0.000 0.223 30 L C 0.928 177.743 176.870 -0.093 0.000 1.132 30 L CA 0.364 55.123 54.840 -0.134 0.000 0.850 30 L CB -0.058 41.910 42.059 -0.152 0.000 0.966 30 L HN 0.475 nan 8.230 nan 0.000 0.454 31 G N 0.779 109.521 108.800 -0.098 0.000 2.171 31 G HA2 -0.211 3.748 3.960 -0.002 0.000 0.238 31 G HA3 -0.211 3.748 3.960 -0.002 0.000 0.238 31 G C -0.104 174.782 174.900 -0.022 0.000 1.039 31 G CA -0.022 45.048 45.100 -0.050 0.000 0.759 31 G HN 0.085 nan 8.290 nan 0.000 0.501 32 V N 0.872 120.762 119.914 -0.040 0.000 2.539 32 V HA 0.522 4.641 4.120 -0.002 0.000 0.292 32 V C 0.373 176.564 176.094 0.162 0.000 1.045 32 V CA -1.125 61.191 62.300 0.027 0.000 0.945 32 V CB 1.671 33.477 31.823 -0.028 0.000 0.993 32 V HN 0.396 nan 8.190 nan 0.000 0.464 33 N N 1.985 120.796 118.700 0.185 0.000 2.477 33 N HA 0.812 5.551 4.740 -0.002 0.000 0.284 33 N C 0.247 175.852 175.510 0.159 0.000 1.182 33 N CA 0.434 53.604 53.050 0.201 0.000 0.949 33 N CB 2.171 40.712 38.487 0.090 0.000 1.204 33 N HN 1.033 nan 8.380 nan 0.000 0.526 34 G N -0.455 108.291 108.800 -0.090 0.000 2.250 34 G HA2 0.042 4.001 3.960 -0.002 0.000 0.252 34 G HA3 0.042 4.001 3.960 -0.002 0.000 0.252 34 G C -2.092 172.286 174.900 -0.870 0.000 1.325 34 G CA -0.586 44.265 45.100 -0.415 0.000 1.091 34 G HN 0.609 nan 8.290 nan 0.000 0.476 35 W N -1.692 119.010 121.300 -0.996 0.000 3.025 35 W HA 0.804 5.464 4.660 -0.001 0.000 0.343 35 W C -1.512 174.706 176.519 -0.503 0.000 1.246 35 W CA -0.659 56.149 57.345 -0.895 0.000 1.178 35 W CB 1.130 30.348 29.460 -0.403 0.000 1.463 35 W HN 1.216 nan 8.180 nan 0.000 0.578 36 V N 2.048 122.093 119.914 0.218 0.000 3.049 36 V HA 0.848 4.967 4.120 -0.002 0.000 0.309 36 V C -0.996 175.295 176.094 0.328 0.000 1.148 36 V CA -0.889 61.607 62.300 0.327 0.000 0.990 36 V CB 2.343 34.417 31.823 0.419 0.000 1.039 36 V HN 0.846 nan 8.190 nan 0.000 0.430 37 R N 3.114 123.769 120.500 0.260 0.000 2.709 37 R HA 0.447 4.786 4.340 -0.002 0.000 0.270 37 R C -1.626 174.720 176.300 0.077 0.000 1.038 37 R CA -0.793 55.400 56.100 0.154 0.000 0.872 37 R CB 1.211 31.574 30.300 0.106 0.000 1.259 37 R HN 0.675 nan 8.270 nan 0.000 0.473 38 N N 1.166 119.890 118.700 0.041 0.000 2.518 38 N HA 0.345 5.084 4.740 -0.002 0.000 0.283 38 N C -0.723 174.777 175.510 -0.016 0.000 1.119 38 N CA -0.543 52.503 53.050 -0.007 0.000 0.983 38 N CB 1.150 39.639 38.487 0.003 0.000 1.139 38 N HN 0.225 nan 8.380 nan 0.000 0.465 39 L N 2.857 124.053 121.223 -0.046 0.000 2.330 39 L HA 0.401 4.740 4.340 -0.002 0.000 0.271 39 L C -1.212 175.641 176.870 -0.028 0.000 1.013 39 L CA -1.904 52.917 54.840 -0.032 0.000 0.816 39 L CB 2.004 44.040 42.059 -0.039 0.000 1.287 39 L HN 0.442 nan 8.230 nan 0.000 0.435 40 P HA -0.174 nan 4.420 nan 0.000 0.223 40 P C 0.408 177.709 177.300 0.002 0.000 1.144 40 P CA 1.077 64.175 63.100 -0.004 0.000 0.783 40 P CB 0.040 31.741 31.700 0.002 0.000 0.771 41 D N -1.173 119.230 120.400 0.005 0.000 2.328 41 D HA 0.087 4.727 4.640 -0.002 0.000 0.226 41 D C 1.443 177.751 176.300 0.013 0.000 1.066 41 D CA 0.410 54.428 54.000 0.029 0.000 0.861 41 D CB -0.878 39.966 40.800 0.072 0.000 0.912 41 D HN 0.256 nan 8.370 nan 0.000 0.521 42 G N -0.065 108.716 108.800 -0.031 0.000 2.176 42 G HA2 -0.290 3.669 3.960 -0.002 0.000 0.253 42 G HA3 -0.290 3.669 3.960 -0.002 0.000 0.253 42 G C 0.458 175.266 174.900 -0.154 0.000 0.979 42 G CA 0.543 45.609 45.100 -0.056 0.000 0.641 42 G HN 0.842 nan 8.290 nan 0.000 0.530 43 S N -1.204 114.333 115.700 -0.271 0.000 2.738 43 S HA 0.826 5.295 4.470 -0.002 0.000 0.284 43 S C -0.052 174.312 174.600 -0.393 0.000 1.146 43 S CA -0.223 57.642 58.200 -0.559 0.000 0.997 43 S CB 2.602 65.084 63.200 -1.197 0.000 1.081 43 S HN 0.998 nan 8.310 nan 0.000 0.553 44 V N 0.863 120.500 119.914 -0.462 0.000 2.555 44 V HA 0.568 4.688 4.120 -0.002 0.000 0.302 44 V C -0.289 175.655 176.094 -0.250 0.000 1.038 44 V CA -0.609 61.501 62.300 -0.317 0.000 0.887 44 V CB 1.461 33.011 31.823 -0.455 0.000 0.991 44 V HN 0.990 nan 8.190 nan 0.000 0.434 45 E N 2.441 122.576 120.200 -0.108 0.000 2.199 45 E HA 0.818 5.167 4.350 -0.002 0.000 0.269 45 E C -0.940 175.590 176.600 -0.117 0.000 0.899 45 E CA -0.532 55.809 56.400 -0.099 0.000 0.772 45 E CB 2.102 31.843 29.700 0.068 0.000 1.155 45 E HN 0.907 nan 8.360 nan 0.000 0.408 46 A N 2.665 125.223 122.820 -0.437 0.000 2.594 46 A HA 0.594 4.913 4.320 -0.002 0.000 0.295 46 A C -1.680 175.319 177.584 -0.974 0.000 1.071 46 A CA -0.574 51.102 52.037 -0.602 0.000 0.685 46 A CB 1.869 20.775 19.000 -0.156 0.000 1.285 46 A HN 0.351 nan 8.150 nan 0.000 0.405 47 V N 2.045 121.240 119.914 -1.198 0.000 2.487 47 V HA 0.521 4.640 4.120 -0.002 0.000 0.298 47 V C -0.744 175.067 176.094 -0.471 0.000 1.028 47 V CA -0.287 61.455 62.300 -0.929 0.000 0.860 47 V CB 1.332 32.411 31.823 -1.239 0.000 0.991 47 V HN 0.707 nan 8.190 nan 0.000 0.427 48 L N 4.528 125.609 121.223 -0.235 0.000 2.341 48 L HA 0.735 5.074 4.340 -0.002 0.000 0.278 48 L C -0.430 176.427 176.870 -0.021 0.000 1.005 48 L CA -0.428 54.397 54.840 -0.026 0.000 0.818 48 L CB 2.124 44.183 42.059 -0.000 0.000 1.259 48 L HN 0.629 nan 8.230 nan 0.000 0.418 49 E N 1.534 121.757 120.200 0.038 0.000 2.308 49 E HA 0.730 5.079 4.350 -0.002 0.000 0.275 49 E C -0.611 176.032 176.600 0.071 0.000 0.890 49 E CA -0.362 56.069 56.400 0.053 0.000 0.754 49 E CB 2.767 32.486 29.700 0.032 0.000 1.207 49 E HN 0.801 nan 8.360 nan 0.000 0.426 50 G N 2.886 111.733 108.800 0.078 0.000 2.356 50 G HA2 -0.011 3.948 3.960 -0.002 0.000 0.266 50 G HA3 -0.011 3.948 3.960 -0.002 0.000 0.266 50 G C -1.518 173.423 174.900 0.068 0.000 1.312 50 G CA -0.903 44.235 45.100 0.064 0.000 0.922 50 G HN 0.496 nan 8.290 nan 0.000 0.480 51 D N 1.455 121.885 120.400 0.050 0.000 2.425 51 D HA 0.241 4.880 4.640 -0.002 0.000 0.247 51 D C 1.824 178.160 176.300 0.060 0.000 1.147 51 D CA 0.492 54.518 54.000 0.043 0.000 0.879 51 D CB 1.358 42.174 40.800 0.026 0.000 1.179 51 D HN 0.699 nan 8.370 nan 0.000 0.456 52 E N 2.455 122.689 120.200 0.058 0.000 2.147 52 E HA -0.287 4.062 4.350 -0.002 0.000 0.199 52 E C 0.745 177.385 176.600 0.066 0.000 1.005 52 E CA 1.114 57.555 56.400 0.069 0.000 0.810 52 E CB -0.061 29.642 29.700 0.004 0.000 0.736 52 E HN 0.437 nan 8.360 nan 0.000 0.460 53 E N 1.074 121.297 120.200 0.038 0.000 2.077 53 E HA -0.165 4.184 4.350 -0.002 0.000 0.193 53 E C 2.237 178.862 176.600 0.042 0.000 0.989 53 E CA 1.162 57.581 56.400 0.033 0.000 0.800 53 E CB -0.245 29.465 29.700 0.016 0.000 0.746 53 E HN 0.403 nan 8.360 nan 0.000 0.452 54 R N 0.466 120.988 120.500 0.036 0.000 2.073 54 R HA -0.035 4.304 4.340 -0.002 0.000 0.229 54 R C 2.587 178.911 176.300 0.041 0.000 1.120 54 R CA 0.836 56.950 56.100 0.023 0.000 0.967 54 R CB -0.298 30.006 30.300 0.007 0.000 0.862 54 R HN -0.014 nan 8.270 nan 0.000 0.436 55 V N 1.442 121.405 119.914 0.082 0.000 2.343 55 V HA -0.230 3.890 4.120 -0.002 0.000 0.247 55 V C 1.948 178.132 176.094 0.150 0.000 1.051 55 V CA 1.838 64.207 62.300 0.115 0.000 1.036 55 V CB -0.413 31.522 31.823 0.186 0.000 0.654 55 V HN 0.343 nan 8.190 nan 0.000 0.451 56 E N 0.274 120.580 120.200 0.176 0.000 2.110 56 E HA -0.195 4.154 4.350 -0.002 0.000 0.193 56 E C 2.315 178.999 176.600 0.140 0.000 0.988 56 E CA 1.273 57.784 56.400 0.185 0.000 0.804 56 E CB -0.333 29.454 29.700 0.145 0.000 0.745 56 E HN 0.610 nan 8.360 nan 0.000 0.458 57 A N 1.041 123.920 122.820 0.099 0.000 1.902 57 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 57 A C 2.137 179.793 177.584 0.120 0.000 1.181 57 A CA 0.999 53.088 52.037 0.087 0.000 0.623 57 A CB -0.425 18.599 19.000 0.040 0.000 0.818 57 A HN 0.212 nan 8.150 nan 0.000 0.443 58 L N -0.227 121.050 121.223 0.090 0.000 2.156 58 L HA 0.004 4.343 4.340 -0.002 0.000 0.208 58 L C 2.165 179.174 176.870 0.231 0.000 1.095 58 L CA 1.329 56.234 54.840 0.108 0.000 0.770 58 L CB -0.326 41.716 42.059 -0.028 0.000 0.914 58 L HN 0.429 nan 8.230 nan 0.000 0.439 59 I N -0.872 119.810 120.570 0.186 0.000 2.179 59 I HA -0.221 3.948 4.170 -0.002 0.000 0.242 59 I C 2.450 178.736 176.117 0.282 0.000 1.088 59 I CA 1.308 62.730 61.300 0.204 0.000 1.357 59 I CB -1.084 37.032 38.000 0.194 0.000 1.051 59 I HN 0.390 nan 8.210 nan 0.000 0.409 60 G N 0.199 109.147 108.800 0.247 0.000 2.446 60 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.217 60 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.217 60 G C 1.433 176.465 174.900 0.219 0.000 1.168 60 G CA 0.698 45.931 45.100 0.220 0.000 0.771 60 G HN 0.554 nan 8.290 nan 0.000 0.551 61 W N 1.910 123.247 121.300 0.062 0.000 2.338 61 W HA 0.016 4.675 4.660 -0.002 0.000 0.304 61 W C 2.617 179.156 176.519 0.032 0.000 1.212 61 W CA 2.157 59.511 57.345 0.014 0.000 1.264 61 W CB -0.196 29.230 29.460 -0.057 0.000 1.142 61 W HN 0.241 nan 8.180 nan 0.000 0.512 62 A N -0.790 122.049 122.820 0.032 0.000 2.131 62 A HA -0.239 4.080 4.320 -0.002 0.000 0.220 62 A C 1.685 179.133 177.584 -0.226 0.000 1.158 62 A CA 1.687 53.644 52.037 -0.134 0.000 0.665 62 A CB -1.152 17.939 19.000 0.152 0.000 0.795 62 A HN 0.599 nan 8.150 nan 0.000 0.460 63 H N -2.144 116.847 119.070 -0.131 0.000 2.548 63 H HA 0.023 4.578 4.556 -0.002 0.000 0.268 63 H C 2.081 177.316 175.328 -0.155 0.000 0.975 63 H CA 1.539 57.535 56.048 -0.088 0.000 1.195 63 H CB 0.420 30.160 29.762 -0.038 0.000 1.397 63 H HN 0.684 nan 8.280 nan 0.000 0.572 64 Q N 0.184 119.834 119.800 -0.250 0.000 2.389 64 Q HA 0.220 4.559 4.340 -0.002 0.000 0.201 64 Q C 0.748 176.458 176.000 -0.483 0.000 0.956 64 Q CA 1.051 56.673 55.803 -0.301 0.000 0.871 64 Q CB 0.466 29.021 28.738 -0.305 0.000 0.990 64 Q HN 0.426 nan 8.270 nan 0.000 0.554 65 G N 0.811 108.926 108.800 -1.143 0.000 2.804 65 G HA2 -0.199 3.760 3.960 -0.002 0.000 0.230 65 G HA3 -0.199 3.760 3.960 -0.002 0.000 0.230 65 G C -2.352 172.201 174.900 -0.578 0.000 1.386 65 G CA -0.322 43.976 45.100 -1.338 0.000 0.875 65 G HN 0.417 nan 8.290 nan 0.000 0.557 66 P HA 0.198 nan 4.420 nan 0.000 0.270 66 P C -1.793 175.499 177.300 -0.013 0.000 1.223 66 P CA -0.592 62.499 63.100 -0.015 0.000 0.785 66 P CB 0.188 31.923 31.700 0.059 0.000 0.923 67 P HA -0.190 nan 4.420 nan 0.000 0.222 67 P C 1.492 178.806 177.300 0.025 0.000 1.159 67 P CA 1.798 64.914 63.100 0.027 0.000 0.920 67 P CB -0.215 31.510 31.700 0.041 0.000 0.793 68 L N -2.838 118.409 121.223 0.040 0.000 2.554 68 L HA 0.115 4.454 4.340 -0.002 0.000 0.226 68 L C 1.170 178.073 176.870 0.054 0.000 1.137 68 L CA -0.426 54.440 54.840 0.043 0.000 0.863 68 L CB -0.660 41.427 42.059 0.047 0.000 0.985 68 L HN -0.083 nan 8.230 nan 0.000 0.451 69 A N 1.096 123.955 122.820 0.066 0.000 2.388 69 A HA 0.372 4.691 4.320 -0.002 0.000 0.257 69 A C 0.342 177.960 177.584 0.056 0.000 1.095 69 A CA -0.089 52.011 52.037 0.104 0.000 0.791 69 A CB 0.254 19.380 19.000 0.210 0.000 1.029 69 A HN 0.325 nan 8.150 nan 0.000 0.489 70 R N 2.812 123.342 120.500 0.051 0.000 2.487 70 R HA 0.454 4.793 4.340 -0.002 0.000 0.288 70 R C -1.779 174.533 176.300 0.021 0.000 1.394 70 R CA -0.337 55.781 56.100 0.029 0.000 1.155 70 R CB 0.903 31.218 30.300 0.024 0.000 1.156 70 R HN 0.505 nan 8.270 nan 0.000 0.553 71 V N 4.042 123.967 119.914 0.017 0.000 2.455 71 V HA 0.095 4.214 4.120 -0.002 0.000 0.273 71 V C 1.421 177.533 176.094 0.030 0.000 1.045 71 V CA 0.199 62.495 62.300 -0.007 0.000 0.976 71 V CB 1.246 33.038 31.823 -0.051 0.000 0.993 71 V HN 0.896 nan 8.190 nan 0.000 0.475 72 T N 1.860 116.438 114.554 0.039 0.000 3.014 72 T HA 0.256 4.605 4.350 -0.002 0.000 0.250 72 T C 0.635 175.380 174.700 0.075 0.000 1.060 72 T CA -0.074 62.059 62.100 0.056 0.000 1.040 72 T CB 0.414 69.309 68.868 0.045 0.000 0.971 72 T HN 0.526 nan 8.240 nan 0.000 0.497 73 R N -0.022 120.527 120.500 0.082 0.000 2.664 73 R HA 0.543 4.882 4.340 -0.002 0.000 0.260 73 R C -2.648 173.704 176.300 0.086 0.000 1.062 73 R CA -0.433 55.728 56.100 0.102 0.000 0.902 73 R CB 2.124 32.458 30.300 0.058 0.000 1.258 73 R HN 0.117 nan 8.270 nan 0.000 0.465 74 V N 3.054 123.032 119.914 0.107 0.000 2.577 74 V HA 0.391 4.510 4.120 -0.002 0.000 0.303 74 V C -0.820 175.333 176.094 0.098 0.000 1.042 74 V CA -0.789 61.531 62.300 0.033 0.000 0.872 74 V CB 2.064 33.794 31.823 -0.156 0.000 0.998 74 V HN 0.717 nan 8.190 nan 0.000 0.423 75 E N 3.079 123.330 120.200 0.084 0.000 2.133 75 E HA 0.595 4.944 4.350 -0.002 0.000 0.274 75 E C -1.038 175.583 176.600 0.035 0.000 0.930 75 E CA -0.484 55.962 56.400 0.077 0.000 0.770 75 E CB 2.768 32.528 29.700 0.099 0.000 1.104 75 E HN 0.414 nan 8.360 nan 0.000 0.403 76 V N 3.287 123.210 119.914 0.015 0.000 2.667 76 V HA 0.526 4.645 4.120 -0.002 0.000 0.308 76 V C -1.094 174.933 176.094 -0.111 0.000 1.048 76 V CA -0.525 61.710 62.300 -0.108 0.000 0.928 76 V CB 1.681 33.415 31.823 -0.149 0.000 1.004 76 V HN 0.659 nan 8.190 nan 0.000 0.444 77 K N 5.511 125.771 120.400 -0.234 0.000 2.565 77 K HA 0.380 4.699 4.320 -0.002 0.000 0.249 77 K C -1.953 174.491 176.600 -0.260 0.000 0.958 77 K CA -0.567 55.643 56.287 -0.128 0.000 0.806 77 K CB 1.236 33.702 32.500 -0.056 0.000 1.194 77 K HN 0.723 nan 8.250 nan 0.000 0.434 78 W N 3.319 124.643 121.300 0.040 0.000 2.316 78 W HA 0.318 4.977 4.660 -0.002 0.000 0.311 78 W C 0.192 176.726 176.519 0.025 0.000 1.217 78 W CA -0.180 57.185 57.345 0.034 0.000 1.199 78 W CB 0.964 30.441 29.460 0.027 0.000 1.202 78 W HN 0.499 nan 8.180 nan 0.000 0.528 79 E N 0.774 121.100 120.200 0.210 0.000 2.431 79 E HA 0.292 4.641 4.350 -0.002 0.000 0.268 79 E C -0.825 175.854 176.600 0.132 0.000 0.953 79 E CA -1.313 55.164 56.400 0.130 0.000 0.810 79 E CB 1.027 30.767 29.700 0.065 0.000 1.369 79 E HN 0.112 nan 8.360 nan 0.000 0.440 80 Q N 1.399 121.253 119.800 0.091 0.000 2.286 80 Q HA 0.283 4.622 4.340 -0.002 0.000 0.257 80 Q C -2.304 173.739 176.000 0.072 0.000 0.941 80 Q CA -1.993 53.858 55.803 0.079 0.000 0.912 80 Q CB 0.240 29.013 28.738 0.058 0.000 1.192 80 Q HN 0.199 nan 8.270 nan 0.000 0.410 81 P HA -0.039 nan 4.420 nan 0.000 0.265 81 P C 0.041 177.373 177.300 0.054 0.000 1.187 81 P CA 0.414 63.553 63.100 0.064 0.000 0.766 81 P CB 0.568 32.305 31.700 0.062 0.000 0.820 82 K N 1.472 121.904 120.400 0.053 0.000 2.402 82 K HA 0.272 4.591 4.320 -0.002 0.000 0.204 82 K C 0.905 177.533 176.600 0.046 0.000 1.056 82 K CA 0.386 56.703 56.287 0.051 0.000 1.069 82 K CB 0.435 32.973 32.500 0.063 0.000 0.888 82 K HN 0.760 nan 8.250 nan 0.000 0.546 83 G N 2.343 111.170 108.800 0.044 0.000 2.140 83 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.211 83 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.211 83 G C -0.424 174.501 174.900 0.041 0.000 1.013 83 G CA -0.436 44.687 45.100 0.039 0.000 0.705 83 G HN 0.146 nan 8.290 nan 0.000 0.508 84 E N 0.122 120.350 120.200 0.046 0.000 2.481 84 E HA 0.237 4.586 4.350 -0.002 0.000 0.263 84 E C 0.416 177.042 176.600 0.043 0.000 0.992 84 E CA 0.595 57.024 56.400 0.048 0.000 0.938 84 E CB 1.086 30.809 29.700 0.038 0.000 0.933 84 E HN 0.588 nan 8.360 nan 0.000 0.453 85 K N 0.776 121.200 120.400 0.041 0.000 2.578 85 K HA 0.453 4.773 4.320 -0.002 0.000 0.250 85 K C -0.421 176.206 176.600 0.044 0.000 0.955 85 K CA 0.068 56.379 56.287 0.040 0.000 0.825 85 K CB 1.190 33.709 32.500 0.031 0.000 1.151 85 K HN 0.655 nan 8.250 nan 0.000 0.432 86 G N 2.773 111.610 108.800 0.061 0.000 2.733 86 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.686 86 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.686 86 G C -1.493 173.478 174.900 0.118 0.000 1.373 86 G CA -0.596 44.553 45.100 0.082 0.000 0.838 86 G HN 0.512 nan 8.290 nan 0.000 0.588 87 F N 1.393 121.343 119.950 0.000 0.000 2.426 87 F HA 0.803 5.329 4.527 -0.001 0.000 0.348 87 F C 0.614 176.432 175.800 0.030 0.000 1.124 87 F CA -0.850 57.155 58.000 0.008 0.000 1.008 87 F CB 1.409 40.383 39.000 -0.044 0.000 1.139 87 F HN 0.623 nan 8.300 nan 0.000 0.452 88 R N 4.684 125.106 120.500 -0.131 0.000 2.854 88 R HA 0.610 4.949 4.340 -0.002 0.000 0.271 88 R C -1.246 175.077 176.300 0.038 0.000 0.996 88 R CA -0.807 55.302 56.100 0.015 0.000 0.961 88 R CB 1.943 32.241 30.300 -0.003 0.000 1.182 88 R HN 0.591 nan 8.270 nan 0.000 0.479 89 I N 2.968 123.602 120.570 0.106 0.000 2.304 89 I HA 0.285 4.454 4.170 -0.002 0.000 0.291 89 I C 0.110 176.261 176.117 0.057 0.000 1.018 89 I CA -0.610 60.768 61.300 0.131 0.000 1.260 89 I CB 1.052 39.149 38.000 0.161 0.000 1.390 89 I HN 0.365 nan 8.210 nan 0.000 0.475 90 V N 3.722 123.652 119.914 0.026 0.000 3.229 90 V HA 0.940 5.059 4.120 -0.002 0.000 0.310 90 V C 0.102 176.160 176.094 -0.061 0.000 1.206 90 V CA -0.631 61.626 62.300 -0.072 0.000 1.051 90 V CB 1.567 33.245 31.823 -0.241 0.000 1.183 90 V HN 0.694 nan 8.190 nan 0.000 0.466 91 A N 0.000 122.757 122.820 -0.105 0.000 2.254 91 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 91 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 91 A CB 0.000 18.960 19.000 -0.066 0.000 0.831 91 A HN 0.000 nan 8.150 nan 0.000 0.486