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 1j5e_1_S DATA FIRST_RESID 2 DATA SEQUENCE PRSLKKGVFV DDHLLEKVLE LNAKGEKRLI KTWSRRSTIV PEMVGHTIAV DATA SEQUENCE YNGKQHVPVY ITENMVGHKL GEFAPTRTYR 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.309 177.300 0.014 0.000 1.155 2 P CA 0.000 63.108 63.100 0.014 0.000 0.800 2 P CB 0.000 31.706 31.700 0.009 0.000 0.726 3 R N 1.367 121.880 120.500 0.020 0.000 2.822 3 R HA 0.667 5.007 4.340 0.000 0.000 0.277 3 R C 0.072 176.383 176.300 0.018 0.000 1.102 3 R CA 0.360 56.472 56.100 0.021 0.000 1.207 3 R CB 0.283 30.603 30.300 0.033 0.000 1.139 3 R HN 0.413 nan 8.270 nan 0.000 0.557 4 S N -0.947 114.764 115.700 0.018 0.000 2.658 4 S HA 0.175 4.645 4.470 0.000 0.000 0.312 4 S C -0.375 174.236 174.600 0.019 0.000 1.006 4 S CA -0.914 57.297 58.200 0.018 0.000 0.855 4 S CB 0.453 63.661 63.200 0.014 0.000 1.053 4 S HN 0.521 nan 8.310 nan 0.000 0.455 5 L N 1.443 122.682 121.223 0.026 0.000 2.526 5 L HA 0.506 4.846 4.340 0.000 0.000 0.210 5 L C 1.179 178.069 176.870 0.034 0.000 1.048 5 L CA 0.070 54.930 54.840 0.033 0.000 0.852 5 L CB -0.176 41.914 42.059 0.051 0.000 1.128 5 L HN 0.983 nan 8.230 nan 0.000 0.482 6 K N -0.273 120.146 120.400 0.031 0.000 8.071 6 K HA -0.092 4.228 4.320 0.000 0.000 0.188 6 K C -0.897 175.720 176.600 0.027 0.000 1.602 6 K CA 0.368 56.671 56.287 0.027 0.000 0.928 6 K CB -0.579 31.937 32.500 0.027 0.000 0.359 6 K HN 0.095 nan 8.250 nan 0.000 0.417 7 K N 0.634 121.051 120.400 0.029 0.000 2.575 7 K HA 0.612 4.932 4.320 0.000 0.000 0.236 7 K C -0.206 176.412 176.600 0.030 0.000 0.976 7 K CA 0.007 56.309 56.287 0.025 0.000 0.985 7 K CB 1.632 34.143 32.500 0.018 0.000 1.198 7 K HN 0.746 nan 8.250 nan 0.000 0.464 8 G N 1.744 110.564 108.800 0.034 0.000 2.467 8 G HA2 -0.110 3.850 3.960 0.000 0.000 0.226 8 G HA3 -0.110 3.850 3.960 0.000 0.000 0.226 8 G C -0.317 174.619 174.900 0.060 0.000 1.162 8 G CA -0.870 44.251 45.100 0.034 0.000 0.838 8 G HN 0.394 nan 8.290 nan 0.000 0.498 9 V N 1.069 121.017 119.914 0.056 0.000 2.810 9 V HA -0.066 4.054 4.120 0.000 0.000 0.290 9 V C 1.068 177.233 176.094 0.119 0.000 1.029 9 V CA 0.900 63.250 62.300 0.084 0.000 1.219 9 V CB -0.618 31.236 31.823 0.053 0.000 0.829 9 V HN 0.515 nan 8.190 nan 0.000 0.457 10 F N 6.288 126.243 119.950 0.009 0.000 2.484 10 F HA 0.513 5.040 4.527 0.000 0.000 0.360 10 F C 0.114 175.920 175.800 0.009 0.000 1.101 10 F CA -0.142 57.862 58.000 0.006 0.000 1.251 10 F CB 0.843 39.849 39.000 0.011 0.000 1.132 10 F HN 0.243 nan 8.300 nan 0.000 0.570 11 V N 4.858 124.747 119.914 -0.041 0.000 2.697 11 V HA 0.071 4.191 4.120 0.000 0.000 0.296 11 V C -1.055 174.909 176.094 -0.215 0.000 1.140 11 V CA -1.101 61.238 62.300 0.065 0.000 0.921 11 V CB 1.609 33.430 31.823 -0.002 0.000 1.036 11 V HN 0.663 nan 8.190 nan 0.000 0.438 12 D N 3.045 123.483 120.400 0.064 0.000 2.488 12 D HA 0.163 4.803 4.640 0.000 0.000 0.238 12 D C 0.475 176.603 176.300 -0.286 0.000 1.138 12 D CA 0.357 54.259 54.000 -0.162 0.000 0.873 12 D CB 0.864 41.640 40.800 -0.040 0.000 1.183 12 D HN 0.786 nan 8.370 nan 0.000 0.458 13 D N 1.383 121.542 120.400 -0.402 0.000 2.413 13 D HA -0.047 4.593 4.640 0.000 0.000 0.237 13 D C 0.610 176.802 176.300 -0.180 0.000 1.171 13 D CA 0.083 53.934 54.000 -0.248 0.000 0.839 13 D CB -0.102 40.580 40.800 -0.197 0.000 0.950 13 D HN 0.439 nan 8.370 nan 0.000 0.499 14 H N 0.479 119.557 119.070 0.013 0.000 2.329 14 H HA 0.045 4.601 4.556 0.000 0.000 0.306 14 H C 1.923 177.258 175.328 0.011 0.000 1.062 14 H CA 1.143 57.202 56.048 0.018 0.000 1.364 14 H CB -0.071 29.721 29.762 0.051 0.000 1.409 14 H HN 0.241 nan 8.280 nan 0.000 0.519 15 L N -0.490 120.820 121.223 0.144 0.000 2.307 15 L HA 0.098 4.438 4.340 0.000 0.000 0.211 15 L C 2.260 179.124 176.870 -0.011 0.000 1.099 15 L CA 0.741 55.616 54.840 0.059 0.000 0.816 15 L CB -1.232 40.872 42.059 0.075 0.000 0.952 15 L HN -0.007 nan 8.230 nan 0.000 0.455 16 L N 1.755 122.964 121.223 -0.024 0.000 1.937 16 L HA -0.196 4.144 4.340 0.000 0.000 0.213 16 L C 2.706 179.548 176.870 -0.046 0.000 1.077 16 L CA 2.362 57.173 54.840 -0.047 0.000 0.758 16 L CB -1.090 40.925 42.059 -0.073 0.000 0.888 16 L HN 0.676 nan 8.230 nan 0.000 0.433 17 E N -0.661 119.512 120.200 -0.045 0.000 2.510 17 E HA -0.265 4.085 4.350 0.000 0.000 0.202 17 E C 1.841 178.425 176.600 -0.025 0.000 1.072 17 E CA 1.248 57.627 56.400 -0.034 0.000 0.883 17 E CB -0.392 29.288 29.700 -0.034 0.000 0.818 17 E HN 0.603 nan 8.360 nan 0.000 0.548 18 K N 0.695 121.079 120.400 -0.026 0.000 2.354 18 K HA 0.052 4.372 4.320 0.000 0.000 0.194 18 K C 1.750 178.306 176.600 -0.073 0.000 1.045 18 K CA 0.383 56.652 56.287 -0.030 0.000 1.026 18 K CB 0.638 33.133 32.500 -0.007 0.000 0.866 18 K HN 0.126 nan 8.250 nan 0.000 0.530 19 V N 1.516 121.369 119.914 -0.102 0.000 2.685 19 V HA -0.094 4.026 4.120 0.000 0.000 0.244 19 V C 1.739 177.776 176.094 -0.095 0.000 1.054 19 V CA 0.880 63.056 62.300 -0.206 0.000 1.076 19 V CB 0.036 31.720 31.823 -0.232 0.000 0.725 19 V HN 0.357 nan 8.190 nan 0.000 0.467 20 L N -0.679 120.522 121.223 -0.037 0.000 2.291 20 L HA 0.112 4.452 4.340 0.000 0.000 0.214 20 L C 2.115 178.992 176.870 0.011 0.000 1.120 20 L CA 1.542 56.385 54.840 0.005 0.000 0.799 20 L CB -1.593 40.464 42.059 -0.004 0.000 0.925 20 L HN 0.281 nan 8.230 nan 0.000 0.446 21 E N 0.782 120.979 120.200 -0.004 0.000 2.153 21 E HA -0.102 4.248 4.350 0.000 0.000 0.194 21 E C 2.118 178.729 176.600 0.018 0.000 0.988 21 E CA 1.145 57.546 56.400 0.002 0.000 0.811 21 E CB -0.234 29.462 29.700 -0.006 0.000 0.746 21 E HN 0.583 nan 8.360 nan 0.000 0.466 22 L N 0.874 122.114 121.223 0.029 0.000 2.492 22 L HA -0.024 4.316 4.340 0.000 0.000 0.223 22 L C 1.561 178.498 176.870 0.111 0.000 1.132 22 L CA 0.105 54.990 54.840 0.075 0.000 0.850 22 L CB -0.190 41.931 42.059 0.103 0.000 0.966 22 L HN 0.027 nan 8.230 nan 0.000 0.454 23 N N 0.657 119.417 118.700 0.099 0.000 2.457 23 N HA -0.039 4.701 4.740 0.000 0.000 0.180 23 N C 1.873 177.403 175.510 0.033 0.000 1.050 23 N CA 1.063 54.159 53.050 0.076 0.000 0.906 23 N CB 0.068 38.594 38.487 0.065 0.000 0.968 23 N HN 0.280 nan 8.380 nan 0.000 0.445 24 A N 0.927 123.764 122.820 0.028 0.000 1.897 24 A HA -0.051 4.269 4.320 0.000 0.000 0.215 24 A C 1.513 179.104 177.584 0.012 0.000 1.181 24 A CA 1.248 53.294 52.037 0.014 0.000 0.620 24 A CB -0.052 18.955 19.000 0.011 0.000 0.821 24 A HN 0.140 nan 8.150 nan 0.000 0.443 25 K N -0.539 119.871 120.400 0.017 0.000 2.500 25 K HA 0.442 4.762 4.320 0.000 0.000 0.206 25 K C 0.974 177.578 176.600 0.008 0.000 1.034 25 K CA 0.612 56.906 56.287 0.012 0.000 1.179 25 K CB 0.205 32.714 32.500 0.015 0.000 0.884 25 K HN 0.605 nan 8.250 nan 0.000 0.493 26 G N 0.212 109.015 108.800 0.005 0.000 4.257 26 G HA2 -0.265 3.695 3.960 0.000 0.000 0.270 26 G HA3 -0.265 3.695 3.960 0.000 0.000 0.270 26 G C 0.161 175.043 174.900 -0.031 0.000 1.717 26 G CA 0.066 45.155 45.100 -0.018 0.000 1.170 26 G HN 0.210 nan 8.290 nan 0.000 0.642 27 E N -0.156 120.023 120.200 -0.036 0.000 4.551 27 E HA 0.672 5.022 4.350 0.000 0.000 0.175 27 E C 0.373 177.040 176.600 0.113 0.000 1.154 27 E CA 0.130 56.498 56.400 -0.052 0.000 0.860 27 E CB 1.062 30.596 29.700 -0.277 0.000 2.083 27 E HN 0.673 nan 8.360 nan 0.000 0.446 28 K N -0.543 119.910 120.400 0.089 0.000 3.499 28 K HA 0.301 4.621 4.320 0.000 0.000 0.407 28 K C -1.345 175.291 176.600 0.059 0.000 0.972 28 K CA -0.358 55.980 56.287 0.085 0.000 0.764 28 K CB 0.828 33.394 32.500 0.111 0.000 1.440 28 K HN 0.125 nan 8.250 nan 0.000 0.509 29 R N 1.735 122.264 120.500 0.049 0.000 2.629 29 R HA 0.496 4.836 4.340 0.000 0.000 0.275 29 R C -0.975 175.342 176.300 0.028 0.000 1.719 29 R CA -0.475 55.646 56.100 0.035 0.000 1.472 29 R CB 0.494 30.808 30.300 0.024 0.000 1.237 29 R HN 0.558 nan 8.270 nan 0.000 0.589 30 L N 1.453 122.696 121.223 0.034 0.000 0.586 30 L HA -0.173 4.167 4.340 0.000 0.000 0.356 30 L C -1.126 175.737 176.870 -0.011 0.000 0.923 30 L CA -0.210 54.636 54.840 0.010 0.000 1.223 30 L CB -0.043 42.015 42.059 -0.002 0.000 0.017 30 L HN 0.398 nan 8.230 nan 0.000 0.091 31 I N 0.186 120.736 120.570 -0.034 0.000 3.363 31 I HA 0.524 4.694 4.170 0.000 0.000 0.320 31 I C -1.442 174.630 176.117 -0.075 0.000 1.293 31 I CA -0.434 60.837 61.300 -0.049 0.000 0.905 31 I CB 2.012 39.974 38.000 -0.063 0.000 1.311 31 I HN 0.733 nan 8.210 nan 0.000 0.485 32 K N 0.289 120.648 120.400 -0.068 0.000 2.487 32 K HA 0.525 4.845 4.320 0.000 0.000 0.307 32 K C -1.784 174.826 176.600 0.017 0.000 1.160 32 K CA -0.541 55.643 56.287 -0.172 0.000 1.087 32 K CB 0.591 32.775 32.500 -0.527 0.000 1.390 32 K HN 0.522 nan 8.250 nan 0.000 0.453 33 T N 1.467 116.092 114.554 0.118 0.000 2.906 33 T HA 0.398 4.748 4.350 0.000 0.000 0.295 33 T C -0.161 174.759 174.700 0.367 0.000 1.061 33 T CA -0.828 61.489 62.100 0.363 0.000 1.000 33 T CB 1.012 70.049 68.868 0.282 0.000 1.103 33 T HN 0.640 nan 8.240 nan 0.000 0.486 34 W N 0.801 122.159 121.300 0.097 0.000 3.290 34 W HA 0.145 4.805 4.660 0.000 0.000 0.287 34 W C 1.383 177.980 176.519 0.130 0.000 1.288 34 W CA -0.427 56.974 57.345 0.093 0.000 1.725 34 W CB 0.443 29.888 29.460 -0.026 0.000 1.103 34 W HN 0.522 nan 8.180 nan 0.000 0.670 35 S N 2.316 118.249 115.700 0.390 0.000 4.069 35 S HA 0.025 4.495 4.470 0.000 0.000 0.192 35 S C 1.578 176.324 174.600 0.244 0.000 1.441 35 S CA -0.336 58.063 58.200 0.332 0.000 0.994 35 S CB -0.433 63.018 63.200 0.419 0.000 1.456 35 S HN 0.291 nan 8.310 nan 0.000 0.458 36 R N 1.614 122.237 120.500 0.205 0.000 2.323 36 R HA 0.147 4.487 4.340 0.000 0.000 0.198 36 R C 1.132 177.512 176.300 0.133 0.000 0.988 36 R CA 0.014 56.210 56.100 0.160 0.000 1.041 36 R CB -0.167 30.211 30.300 0.129 0.000 0.926 36 R HN 0.316 nan 8.270 nan 0.000 0.476 37 R N 1.540 122.116 120.500 0.127 0.000 2.236 37 R HA 0.023 4.363 4.340 0.000 0.000 0.208 37 R C 0.707 177.045 176.300 0.064 0.000 1.036 37 R CA 0.772 56.901 56.100 0.049 0.000 1.001 37 R CB 0.011 30.308 30.300 -0.004 0.000 0.896 37 R HN 0.342 nan 8.270 nan 0.000 0.464 38 S N 0.380 116.187 115.700 0.177 0.000 2.562 38 S HA 0.267 4.737 4.470 0.000 0.000 0.275 38 S C 0.236 174.953 174.600 0.196 0.000 1.281 38 S CA -0.664 57.685 58.200 0.248 0.000 1.045 38 S CB 1.857 65.210 63.200 0.255 0.000 0.962 38 S HN -0.054 nan 8.310 nan 0.000 0.503 39 T N 2.711 117.387 114.554 0.204 0.000 2.813 39 T HA 0.361 4.711 4.350 0.000 0.000 0.297 39 T C 0.246 175.022 174.700 0.126 0.000 1.036 39 T CA -0.321 61.874 62.100 0.158 0.000 1.044 39 T CB 0.053 69.005 68.868 0.140 0.000 0.993 39 T HN 0.601 nan 8.240 nan 0.000 0.535 40 I N 2.080 122.714 120.570 0.107 0.000 2.354 40 I HA 0.423 4.593 4.170 0.000 0.000 0.292 40 I C 0.101 176.242 176.117 0.039 0.000 0.989 40 I CA -0.981 60.358 61.300 0.066 0.000 1.188 40 I CB 1.396 39.426 38.000 0.050 0.000 1.342 40 I HN 0.343 nan 8.210 nan 0.000 0.457 41 V N 3.552 123.481 119.914 0.025 0.000 2.769 41 V HA 0.480 4.600 4.120 0.000 0.000 0.312 41 V C -2.166 173.934 176.094 0.010 0.000 1.058 41 V CA -1.873 60.436 62.300 0.014 0.000 0.952 41 V CB 1.241 33.069 31.823 0.009 0.000 1.019 41 V HN 0.457 nan 8.190 nan 0.000 0.445 42 P HA -0.251 nan 4.420 nan 0.000 0.219 42 P C 1.483 178.791 177.300 0.013 0.000 1.161 42 P CA 2.301 65.405 63.100 0.006 0.000 0.909 42 P CB 0.009 31.711 31.700 0.004 0.000 0.793 43 E N -0.840 119.371 120.200 0.018 0.000 2.284 43 E HA -0.219 4.131 4.350 0.000 0.000 0.200 43 E C 1.818 178.469 176.600 0.085 0.000 1.008 43 E CA 1.333 57.757 56.400 0.039 0.000 0.829 43 E CB -1.248 28.468 29.700 0.028 0.000 0.744 43 E HN 0.404 nan 8.360 nan 0.000 0.491 44 M N 0.809 120.441 119.600 0.053 0.000 2.288 44 M HA -0.006 4.474 4.480 0.000 0.000 0.266 44 M C 0.699 177.031 176.300 0.054 0.000 1.072 44 M CA 0.177 55.516 55.300 0.064 0.000 1.132 44 M CB 0.189 32.793 32.600 0.007 0.000 1.386 44 M HN -0.169 nan 8.290 nan 0.000 0.432 45 V N 0.992 120.907 119.914 0.002 0.000 3.239 45 V HA -0.116 4.004 4.120 0.000 0.000 0.297 45 V C 1.586 177.607 176.094 -0.122 0.000 1.206 45 V CA 1.447 63.720 62.300 -0.046 0.000 1.325 45 V CB -0.429 31.381 31.823 -0.021 0.000 0.981 45 V HN 0.825 nan 8.190 nan 0.000 0.513 46 G N 1.321 109.996 108.800 -0.208 0.000 2.562 46 G HA2 -0.297 3.663 3.960 0.000 0.000 0.241 46 G HA3 -0.297 3.663 3.960 0.000 0.000 0.241 46 G C 0.477 175.054 174.900 -0.539 0.000 1.120 46 G CA 0.638 45.532 45.100 -0.345 0.000 0.673 46 G HN 0.830 nan 8.290 nan 0.000 0.519 47 H N 0.803 119.679 119.070 -0.323 0.000 2.711 47 H HA 0.423 4.979 4.556 0.000 0.000 0.381 47 H C 0.171 175.278 175.328 -0.367 0.000 1.535 47 H CA 1.417 57.300 56.048 -0.275 0.000 1.470 47 H CB 0.346 30.014 29.762 -0.157 0.000 1.551 47 H HN 0.234 nan 8.280 nan 0.000 0.613 48 T N 2.322 116.865 114.554 -0.018 0.000 3.135 48 T HA 0.323 4.673 4.350 0.000 0.000 0.357 48 T C 0.403 175.097 174.700 -0.010 0.000 1.112 48 T CA -0.470 61.595 62.100 -0.058 0.000 1.290 48 T CB -0.091 68.762 68.868 -0.025 0.000 1.018 48 T HN 0.275 nan 8.240 nan 0.000 0.527 49 I N 2.219 122.778 120.570 -0.020 0.000 2.395 49 I HA 0.568 4.738 4.170 0.000 0.000 0.289 49 I C 0.671 176.799 176.117 0.019 0.000 1.023 49 I CA -0.804 60.489 61.300 -0.010 0.000 1.350 49 I CB 1.085 39.079 38.000 -0.010 0.000 1.409 49 I HN 0.518 nan 8.210 nan 0.000 0.507 50 A N 7.151 129.981 122.820 0.017 0.000 2.253 50 A HA 0.605 4.925 4.320 0.000 0.000 0.316 50 A C -0.179 177.470 177.584 0.109 0.000 1.327 50 A CA -0.469 51.598 52.037 0.050 0.000 0.917 50 A CB 0.330 19.341 19.000 0.018 0.000 1.162 50 A HN 0.488 nan 8.150 nan 0.000 0.535 51 V N 1.817 121.801 119.914 0.117 0.000 3.036 51 V HA 0.162 4.282 4.120 0.000 0.000 0.308 51 V C -0.191 175.948 176.094 0.075 0.000 1.070 51 V CA -0.426 61.944 62.300 0.116 0.000 1.056 51 V CB 0.980 32.867 31.823 0.107 0.000 1.084 51 V HN 0.732 nan 8.190 nan 0.000 0.471 52 Y N 1.648 121.803 120.300 -0.241 0.000 2.341 52 Y HA 0.313 4.863 4.550 0.000 0.000 0.340 52 Y C 1.240 176.985 175.900 -0.258 0.000 0.997 52 Y CA -0.809 56.993 58.100 -0.495 0.000 1.149 52 Y CB 0.774 38.735 38.460 -0.833 0.000 1.171 52 Y HN 0.686 nan 8.280 nan 0.000 0.494 53 N N 2.876 121.239 118.700 -0.562 0.000 2.166 53 N HA -0.026 4.714 4.740 0.000 0.000 0.186 53 N C 0.877 176.077 175.510 -0.516 0.000 1.019 53 N CA 1.087 53.883 53.050 -0.423 0.000 0.856 53 N CB 0.019 38.285 38.487 -0.367 0.000 0.993 53 N HN 0.976 nan 8.380 nan 0.000 0.426 54 G N 0.105 108.255 108.800 -1.083 0.000 2.234 54 G HA2 -0.152 3.808 3.960 0.000 0.000 0.153 54 G HA3 -0.152 3.808 3.960 0.000 0.000 0.153 54 G C 0.557 174.967 174.900 -0.817 0.000 1.013 54 G CA 0.291 44.933 45.100 -0.763 0.000 0.712 54 G HN 0.340 nan 8.290 nan 0.000 0.491 55 K N -1.424 118.295 120.400 -1.135 0.000 2.826 55 K HA 0.213 4.533 4.320 0.000 0.000 0.187 55 K C -0.129 176.231 176.600 -0.400 0.000 1.662 55 K CA 0.103 56.078 56.287 -0.520 0.000 1.307 55 K CB 0.291 32.632 32.500 -0.264 0.000 1.792 55 K HN 0.185 nan 8.250 nan 0.000 0.618 56 Q N 0.107 119.587 119.800 -0.533 0.000 2.496 56 Q HA 0.314 4.654 4.340 0.000 0.000 0.286 56 Q C -1.200 174.672 176.000 -0.213 0.000 1.103 56 Q CA -0.562 55.112 55.803 -0.215 0.000 0.813 56 Q CB 1.591 30.256 28.738 -0.122 0.000 1.444 56 Q HN 0.232 nan 8.270 nan 0.000 0.443 57 H N 1.015 120.098 119.070 0.021 0.000 2.697 57 H HA 0.319 4.875 4.556 0.000 0.000 0.270 57 H C -0.492 174.824 175.328 -0.020 0.000 1.188 57 H CA -0.249 55.792 56.048 -0.012 0.000 1.322 57 H CB 0.611 30.335 29.762 -0.064 0.000 1.405 57 H HN 0.281 nan 8.280 nan 0.000 0.502 58 V N 2.773 122.735 119.914 0.080 0.000 2.498 58 V HA 0.354 4.474 4.120 0.000 0.000 0.279 58 V C -2.295 173.844 176.094 0.074 0.000 1.048 58 V CA -2.158 60.179 62.300 0.061 0.000 0.967 58 V CB 1.364 33.208 31.823 0.035 0.000 0.988 58 V HN 0.432 nan 8.190 nan 0.000 0.473 59 P HA 0.237 nan 4.420 nan 0.000 0.276 59 P C -0.648 176.701 177.300 0.081 0.000 1.264 59 P CA 0.041 63.180 63.100 0.066 0.000 0.769 59 P CB 1.239 32.976 31.700 0.062 0.000 0.840 60 V N 6.044 126.004 119.914 0.076 0.000 2.350 60 V HA 0.168 4.288 4.120 0.000 0.000 0.285 60 V C -0.074 176.063 176.094 0.072 0.000 1.014 60 V CA -0.931 61.417 62.300 0.080 0.000 0.831 60 V CB 0.847 32.708 31.823 0.064 0.000 1.000 60 V HN 0.455 nan 8.190 nan 0.000 0.433 61 Y N 5.777 126.064 120.300 -0.022 0.000 2.480 61 Y HA 0.428 4.978 4.550 0.000 0.000 0.341 61 Y C 0.156 176.009 175.900 -0.077 0.000 1.031 61 Y CA -0.390 57.694 58.100 -0.028 0.000 1.295 61 Y CB 0.936 39.387 38.460 -0.014 0.000 1.162 61 Y HN 0.656 nan 8.280 nan 0.000 0.523 62 I N 7.814 128.306 120.570 -0.131 0.000 2.308 62 I HA 0.223 4.393 4.170 0.000 0.000 0.293 62 I C -0.388 175.715 176.117 -0.023 0.000 1.078 62 I CA 0.343 61.576 61.300 -0.112 0.000 1.292 62 I CB 0.075 37.989 38.000 -0.144 0.000 1.423 62 I HN 0.636 nan 8.210 nan 0.000 0.493 63 T N 4.640 119.258 114.554 0.107 0.000 2.923 63 T HA 0.247 4.597 4.350 0.000 0.000 0.281 63 T C 0.915 175.653 174.700 0.064 0.000 0.995 63 T CA -0.384 61.809 62.100 0.154 0.000 0.985 63 T CB 1.507 70.487 68.868 0.188 0.000 1.114 63 T HN 0.584 nan 8.240 nan 0.000 0.548 64 E N 1.748 121.986 120.200 0.064 0.000 2.038 64 E HA -0.208 4.142 4.350 0.000 0.000 0.195 64 E C 2.044 178.674 176.600 0.051 0.000 1.000 64 E CA 1.865 58.291 56.400 0.042 0.000 0.803 64 E CB -0.357 29.365 29.700 0.038 0.000 0.750 64 E HN 0.648 nan 8.360 nan 0.000 0.448 65 N N 0.848 119.589 118.700 0.068 0.000 2.314 65 N HA -0.244 4.496 4.740 0.000 0.000 0.191 65 N C 1.350 176.950 175.510 0.150 0.000 1.007 65 N CA 1.730 54.835 53.050 0.092 0.000 0.883 65 N CB -0.671 37.873 38.487 0.096 0.000 0.969 65 N HN 0.490 nan 8.380 nan 0.000 0.441 66 M N -2.122 117.567 119.600 0.148 0.000 2.771 66 M HA 0.375 4.855 4.480 0.000 0.000 0.341 66 M C 0.285 176.670 176.300 0.142 0.000 1.226 66 M CA -0.414 55.054 55.300 0.280 0.000 0.955 66 M CB 0.789 33.467 32.600 0.131 0.000 1.318 66 M HN -0.277 nan 8.290 nan 0.000 0.514 67 V N 1.647 121.587 119.914 0.043 0.000 2.238 67 V HA -0.084 4.036 4.120 0.000 0.000 0.235 67 V C 2.606 178.694 176.094 -0.011 0.000 1.037 67 V CA 2.666 64.969 62.300 0.005 0.000 0.991 67 V CB -1.259 30.559 31.823 -0.007 0.000 0.638 67 V HN 0.746 nan 8.190 nan 0.000 0.457 68 G N 0.014 108.759 108.800 -0.092 0.000 2.657 68 G HA2 -0.251 3.709 3.960 0.000 0.000 0.224 68 G HA3 -0.251 3.709 3.960 0.000 0.000 0.224 68 G C 0.757 175.616 174.900 -0.067 0.000 1.086 68 G CA 1.107 46.141 45.100 -0.109 0.000 0.730 68 G HN 0.600 nan 8.290 nan 0.000 0.602 69 H N -0.216 118.961 119.070 0.178 0.000 2.326 69 H HA 0.265 4.821 4.556 0.000 0.000 0.358 69 H C 0.243 175.723 175.328 0.254 0.000 1.834 69 H CA 0.246 56.445 56.048 0.252 0.000 1.427 69 H CB 0.280 30.343 29.762 0.502 0.000 1.638 69 H HN 0.086 nan 8.280 nan 0.000 0.567 70 K N 1.183 121.856 120.400 0.454 0.000 2.954 70 K HA 0.187 4.507 4.320 0.000 0.000 0.171 70 K C 0.707 177.510 176.600 0.340 0.000 1.079 70 K CA -0.029 56.442 56.287 0.307 0.000 0.908 70 K CB 0.503 33.109 32.500 0.178 0.000 1.142 70 K HN 0.413 nan 8.250 nan 0.000 0.613 71 L N -0.449 121.039 121.223 0.442 0.000 3.396 71 L HA -0.452 3.888 4.340 0.000 0.000 0.109 71 L C 2.092 179.219 176.870 0.428 0.000 4.440 71 L CA 2.055 57.140 54.840 0.410 0.000 0.473 71 L CB -1.712 40.475 42.059 0.214 0.000 3.543 71 L HN 0.717 nan 8.230 nan 0.000 0.585 72 G N -0.809 108.126 108.800 0.224 0.000 2.475 72 G HA2 -0.253 3.707 3.960 0.000 0.000 0.220 72 G HA3 -0.253 3.707 3.960 0.000 0.000 0.220 72 G C 1.114 176.023 174.900 0.015 0.000 1.125 72 G CA 1.212 46.380 45.100 0.112 0.000 0.755 72 G HN 0.674 nan 8.290 nan 0.000 0.565 73 E N -0.575 119.575 120.200 -0.083 0.000 2.510 73 E HA -0.025 4.325 4.350 0.000 0.000 0.202 73 E C 0.589 176.699 176.600 -0.816 0.000 1.072 73 E CA 0.320 56.431 56.400 -0.481 0.000 0.883 73 E CB -0.122 29.150 29.700 -0.713 0.000 0.818 73 E HN 0.665 nan 8.360 nan 0.000 0.548 74 F N -0.809 119.135 119.950 -0.010 0.000 2.729 74 F HA 0.358 4.885 4.527 0.000 0.000 0.315 74 F C 0.401 176.200 175.800 -0.001 0.000 1.102 74 F CA -0.488 57.509 58.000 -0.005 0.000 1.204 74 F CB 1.054 40.065 39.000 0.020 0.000 1.052 74 F HN -0.178 nan 8.300 nan 0.000 0.551 75 A N 2.243 125.116 122.820 0.090 0.000 2.763 75 A HA 0.539 4.859 4.320 0.000 0.000 0.325 75 A C -2.568 175.005 177.584 -0.019 0.000 1.209 75 A CA -1.414 50.649 52.037 0.043 0.000 0.764 75 A CB -0.051 18.979 19.000 0.049 0.000 1.120 75 A HN -0.083 nan 8.150 nan 0.000 0.463 76 P HA 0.060 nan 4.420 nan 0.000 0.264 76 P C 0.548 177.812 177.300 -0.061 0.000 1.183 76 P CA 0.494 63.566 63.100 -0.048 0.000 0.763 76 P CB 1.131 32.811 31.700 -0.034 0.000 0.807 77 T N 2.439 116.955 114.554 -0.062 0.000 2.815 77 T HA 0.039 4.389 4.350 0.000 0.000 0.244 77 T C 0.975 175.639 174.700 -0.061 0.000 1.040 77 T CA 0.479 62.535 62.100 -0.074 0.000 1.176 77 T CB -0.099 68.731 68.868 -0.064 0.000 0.880 77 T HN 0.438 nan 8.240 nan 0.000 0.414 78 R N 1.652 122.128 120.500 -0.040 0.000 2.637 78 R HA 0.466 4.806 4.340 0.000 0.000 0.269 78 R C -0.559 175.744 176.300 0.006 0.000 1.089 78 R CA 0.051 56.140 56.100 -0.018 0.000 1.177 78 R CB 0.196 30.489 30.300 -0.011 0.000 1.091 78 R HN 0.165 nan 8.270 nan 0.000 0.540 79 T N 1.614 116.184 114.554 0.026 0.000 2.786 79 T HA 0.321 4.670 4.350 0.000 0.000 0.283 79 T C -1.382 173.383 174.700 0.108 0.000 0.992 79 T CA -0.539 61.585 62.100 0.040 0.000 0.954 79 T CB 0.504 69.375 68.868 0.005 0.000 0.934 79 T HN 0.438 nan 8.240 nan 0.000 0.440 80 Y N 3.251 123.534 120.300 -0.028 0.000 2.576 80 Y HA 0.658 5.208 4.550 0.000 0.000 0.346 80 Y C 0.262 176.150 175.900 -0.021 0.000 1.018 80 Y CA -1.318 56.768 58.100 -0.024 0.000 1.050 80 Y CB 1.318 39.764 38.460 -0.025 0.000 1.280 80 Y HN 0.897 nan 8.280 nan 0.000 0.474 81 R N 0.000 119.805 120.500 -1.159 0.000 2.786 81 R HA 0.000 4.340 4.340 0.000 0.000 0.208 81 R CA 0.000 55.599 56.100 -0.834 0.000 0.921 81 R CB 0.000 29.806 30.300 -0.823 0.000 0.687 81 R HN 0.000 nan 8.270 nan 0.000 0.535