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 1sx4_1_U DATA FIRST_RESID 1 DATA SEQUENCE MNIRPLHDRV IVKRKEVETK SAGGIVLTGS AAAKSTRGEV LAVGNGRILE DATA SEQUENCE NGEVKPLDVK VGDIVIFNDG YGVKSEKIDN EEVLIMSESD ILAIVEA 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N 1.203 119.897 118.700 -0.010 0.000 2.491 2 N HA 0.815 5.555 4.740 -0.000 0.000 0.279 2 N C -1.100 174.401 175.510 -0.015 0.000 1.236 2 N CA -0.340 52.703 53.050 -0.012 0.000 0.982 2 N CB 1.429 39.910 38.487 -0.010 0.000 1.194 2 N HN 0.667 nan 8.380 nan 0.000 0.582 3 I N -1.846 118.714 120.570 -0.018 0.000 2.707 3 I HA 0.519 4.689 4.170 -0.000 0.000 0.309 3 I C 0.144 176.247 176.117 -0.023 0.000 1.001 3 I CA -0.830 60.456 61.300 -0.023 0.000 1.129 3 I CB 1.042 39.026 38.000 -0.027 0.000 1.308 3 I HN 0.579 nan 8.210 nan 0.000 0.466 4 R N 3.755 124.238 120.500 -0.028 0.000 2.545 4 R HA 0.522 4.862 4.340 -0.000 0.000 0.289 4 R C -2.742 173.534 176.300 -0.041 0.000 1.327 4 R CA -1.473 54.610 56.100 -0.029 0.000 1.040 4 R CB 0.750 31.035 30.300 -0.024 0.000 1.176 4 R HN 0.525 nan 8.270 nan 0.000 0.518 5 P HA 0.047 nan 4.420 nan 0.000 0.271 5 P C -0.633 176.621 177.300 -0.078 0.000 1.216 5 P CA -0.395 62.670 63.100 -0.058 0.000 0.776 5 P CB 0.829 32.501 31.700 -0.046 0.000 0.881 6 L N 4.857 125.999 121.223 -0.135 0.000 2.313 6 L HA 0.122 4.462 4.340 -0.000 0.000 0.282 6 L C 0.451 177.151 176.870 -0.284 0.000 1.092 6 L CA -0.198 54.484 54.840 -0.263 0.000 0.831 6 L CB -0.756 41.074 42.059 -0.381 0.000 1.159 6 L HN 0.753 nan 8.230 nan 0.000 0.442 7 H N 3.465 122.531 119.070 -0.007 0.000 2.750 7 H HA -0.233 4.323 4.556 -0.000 0.000 0.236 7 H C 0.828 176.153 175.328 -0.006 0.000 0.693 7 H CA 1.095 57.140 56.048 -0.005 0.000 1.469 7 H CB -0.757 29.003 29.762 -0.003 0.000 1.285 7 H HN 0.878 nan 8.280 nan 0.000 0.448 8 D N 0.625 121.110 120.400 0.141 0.000 2.034 8 D HA -0.243 4.397 4.640 -0.000 0.000 0.191 8 D C -0.238 176.087 176.300 0.043 0.000 1.386 8 D CA 1.061 55.116 54.000 0.092 0.000 1.458 8 D CB -0.687 40.188 40.800 0.124 0.000 1.379 8 D HN 0.645 nan 8.370 nan 0.000 0.579 9 R N 0.744 121.255 120.500 0.020 0.000 2.590 9 R HA 0.495 4.835 4.340 -0.000 0.000 0.274 9 R C 0.154 176.440 176.300 -0.023 0.000 1.061 9 R CA -0.085 56.004 56.100 -0.017 0.000 1.081 9 R CB 0.962 31.235 30.300 -0.045 0.000 0.984 9 R HN 0.138 nan 8.270 nan 0.000 0.448 10 V N 3.960 123.850 119.914 -0.039 0.000 2.604 10 V HA 0.460 4.580 4.120 -0.000 0.000 0.305 10 V C 0.482 176.537 176.094 -0.066 0.000 1.043 10 V CA -0.795 61.481 62.300 -0.041 0.000 0.888 10 V CB 2.197 34.001 31.823 -0.032 0.000 0.995 10 V HN 0.550 nan 8.190 nan 0.000 0.429 11 I N 5.127 125.665 120.570 -0.053 0.000 2.307 11 I HA 0.514 4.684 4.170 -0.000 0.000 0.289 11 I C -0.139 175.947 176.117 -0.052 0.000 1.021 11 I CA -0.466 60.798 61.300 -0.060 0.000 1.224 11 I CB 1.478 39.450 38.000 -0.046 0.000 1.376 11 I HN 0.602 nan 8.210 nan 0.000 0.470 12 V N 4.021 123.890 119.914 -0.076 0.000 3.046 12 V HA 0.685 4.805 4.120 -0.000 0.000 0.316 12 V C -0.729 175.346 176.094 -0.031 0.000 1.104 12 V CA -0.862 61.410 62.300 -0.046 0.000 1.006 12 V CB 2.039 33.825 31.823 -0.062 0.000 1.058 12 V HN 0.782 nan 8.190 nan 0.000 0.440 13 K N 2.234 122.645 120.400 0.019 0.000 2.324 13 K HA 0.618 4.938 4.320 -0.000 0.000 0.253 13 K C -0.474 176.179 176.600 0.089 0.000 0.932 13 K CA -0.853 55.455 56.287 0.035 0.000 0.799 13 K CB 2.548 35.061 32.500 0.023 0.000 1.154 13 K HN 0.835 nan 8.250 nan 0.000 0.425 14 R N 2.048 122.607 120.500 0.099 0.000 2.707 14 R HA 0.183 4.523 4.340 -0.000 0.000 0.270 14 R C -0.209 176.140 176.300 0.082 0.000 1.083 14 R CA 0.047 56.232 56.100 0.141 0.000 1.182 14 R CB 0.764 31.147 30.300 0.138 0.000 1.084 14 R HN 0.682 nan 8.270 nan 0.000 0.528 15 K N 0.812 121.251 120.400 0.065 0.000 2.296 15 K HA 0.226 4.546 4.320 -0.000 0.000 0.243 15 K C -0.791 175.818 176.600 0.016 0.000 1.082 15 K CA -0.928 55.378 56.287 0.030 0.000 0.929 15 K CB 0.540 33.051 32.500 0.018 0.000 1.353 15 K HN 0.438 nan 8.250 nan 0.000 0.536 16 E N 1.938 122.141 120.200 0.005 0.000 2.328 16 E HA 0.025 4.375 4.350 -0.000 0.000 0.265 16 E C -0.284 176.314 176.600 -0.003 0.000 1.057 16 E CA 0.034 56.435 56.400 0.002 0.000 0.916 16 E CB 0.214 29.914 29.700 -0.000 0.000 0.993 16 E HN 0.239 nan 8.360 nan 0.000 0.446 17 V N 4.939 124.854 119.914 0.002 0.000 2.734 17 V HA -0.185 3.935 4.120 -0.000 0.000 0.230 17 V C 0.796 176.888 176.094 -0.004 0.000 1.074 17 V CA 1.067 63.367 62.300 0.000 0.000 1.264 17 V CB -1.844 29.982 31.823 0.005 0.000 1.164 17 V HN 0.796 nan 8.190 nan 0.000 0.489 18 E N 1.281 121.475 120.200 -0.010 0.000 2.313 18 E HA -0.156 4.194 4.350 -0.000 0.000 0.190 18 E C 0.404 176.999 176.600 -0.009 0.000 1.406 18 E CA 0.405 56.799 56.400 -0.011 0.000 0.668 18 E CB -0.665 29.030 29.700 -0.009 0.000 1.135 18 E HN 0.793 nan 8.360 nan 0.000 0.375 19 T N 2.464 117.013 114.554 -0.010 0.000 2.750 19 T HA -0.071 4.279 4.350 -0.000 0.000 0.277 19 T C 0.508 175.204 174.700 -0.007 0.000 0.996 19 T CA 0.280 62.376 62.100 -0.007 0.000 1.195 19 T CB 0.194 69.058 68.868 -0.008 0.000 0.963 19 T HN 0.120 nan 8.240 nan 0.000 0.516 20 K N 3.419 123.816 120.400 -0.005 0.000 2.079 20 K HA 0.121 4.441 4.320 -0.000 0.000 0.255 20 K C 1.058 177.655 176.600 -0.004 0.000 1.114 20 K CA -0.006 56.279 56.287 -0.004 0.000 1.056 20 K CB -0.167 32.331 32.500 -0.003 0.000 1.176 20 K HN 0.753 nan 8.250 nan 0.000 0.353 21 S N 0.202 115.899 115.700 -0.005 0.000 2.501 21 S HA 0.126 4.596 4.470 -0.000 0.000 0.250 21 S C 0.581 175.177 174.600 -0.006 0.000 0.959 21 S CA -0.135 58.061 58.200 -0.005 0.000 1.250 21 S CB -0.232 62.965 63.200 -0.005 0.000 0.933 21 S HN 0.381 nan 8.310 nan 0.000 0.420 22 A N 1.743 124.559 122.820 -0.008 0.000 2.616 22 A HA 0.442 4.762 4.320 -0.000 0.000 0.234 22 A C 1.739 179.319 177.584 -0.007 0.000 1.024 22 A CA 1.262 53.294 52.037 -0.008 0.000 0.758 22 A CB -1.235 17.759 19.000 -0.010 0.000 0.939 22 A HN 2.138 nan 8.150 nan 0.000 0.510 23 G N 1.151 109.947 108.800 -0.007 0.000 2.454 23 G HA2 0.160 4.120 3.960 -0.000 0.000 0.225 23 G HA3 0.160 4.120 3.960 -0.000 0.000 0.225 23 G C 1.416 176.313 174.900 -0.005 0.000 1.138 23 G CA 1.059 46.156 45.100 -0.006 0.000 0.667 23 G HN 2.896 nan 8.290 nan 0.000 0.512 24 G N -0.487 108.310 108.800 -0.005 0.000 2.104 24 G HA2 0.227 4.187 3.960 -0.000 0.000 0.055 24 G HA3 0.227 4.187 3.960 -0.000 0.000 0.055 24 G C 0.877 175.775 174.900 -0.004 0.000 0.815 24 G CA 0.312 45.409 45.100 -0.004 0.000 1.125 24 G HN 0.846 nan 8.290 nan 0.000 0.379 25 I N 1.604 122.172 120.570 -0.003 0.000 2.676 25 I HA 0.079 4.249 4.170 -0.000 0.000 0.259 25 I C 0.814 176.930 176.117 -0.003 0.000 1.194 25 I CA 0.581 61.879 61.300 -0.003 0.000 1.473 25 I CB -0.080 37.919 38.000 -0.002 0.000 1.096 25 I HN -0.021 nan 8.210 nan 0.000 0.443 26 V N 3.102 123.015 119.914 -0.003 0.000 2.455 26 V HA 0.044 4.164 4.120 -0.000 0.000 0.273 26 V C 0.212 176.304 176.094 -0.003 0.000 1.045 26 V CA -0.301 61.997 62.300 -0.003 0.000 0.976 26 V CB 1.200 33.022 31.823 -0.003 0.000 0.993 26 V HN 0.127 nan 8.190 nan 0.000 0.475 27 L N 5.108 126.329 121.223 -0.003 0.000 2.423 27 L HA 0.152 4.492 4.340 -0.000 0.000 0.249 27 L C 1.260 178.128 176.870 -0.003 0.000 1.276 27 L CA 0.517 55.355 54.840 -0.003 0.000 1.199 27 L CB -0.030 42.028 42.059 -0.002 0.000 1.407 27 L HN 0.788 nan 8.230 nan 0.000 0.410 28 T N 1.173 115.725 114.554 -0.004 0.000 2.576 28 T HA 0.073 4.423 4.350 -0.000 0.000 0.251 28 T C 1.066 175.764 174.700 -0.003 0.000 1.050 28 T CA -0.018 62.080 62.100 -0.004 0.000 1.286 28 T CB -0.471 68.394 68.868 -0.005 0.000 1.028 28 T HN 0.666 nan 8.240 nan 0.000 0.509 29 G N 4.628 113.427 108.800 -0.003 0.000 2.484 29 G HA2 0.224 4.184 3.960 -0.000 0.000 0.235 29 G HA3 0.224 4.184 3.960 -0.000 0.000 0.235 29 G C 0.272 175.170 174.900 -0.002 0.000 1.282 29 G CA -0.623 44.476 45.100 -0.002 0.000 0.857 29 G HN 0.845 nan 8.290 nan 0.000 0.571 30 S N 0.410 116.109 115.700 -0.002 0.000 2.673 30 S HA 0.205 4.675 4.470 -0.000 0.000 0.308 30 S C 1.278 175.877 174.600 -0.001 0.000 1.246 30 S CA 0.301 58.500 58.200 -0.002 0.000 1.077 30 S CB 0.476 63.676 63.200 -0.000 0.000 0.814 30 S HN 1.008 nan 8.310 nan 0.000 0.503 31 A N 4.081 126.900 122.820 -0.002 0.000 2.460 31 A HA 0.625 4.945 4.320 -0.000 0.000 0.258 31 A C 0.930 178.514 177.584 -0.000 0.000 1.300 31 A CA 0.292 52.328 52.037 -0.002 0.000 0.913 31 A CB -0.701 18.297 19.000 -0.003 0.000 1.031 31 A HN 1.913 nan 8.150 nan 0.000 0.512 32 A N -1.576 121.244 122.820 0.000 0.000 2.632 32 A HA 0.295 4.615 4.320 -0.000 0.000 0.294 32 A C 0.314 177.899 177.584 0.002 0.000 1.447 32 A CA 0.891 52.929 52.037 0.002 0.000 0.728 32 A CB -1.823 17.179 19.000 0.003 0.000 1.102 32 A HN 2.327 nan 8.150 nan 0.000 0.422 33 A N -0.239 122.581 122.820 -0.000 0.000 2.594 33 A HA 0.874 5.194 4.320 -0.000 0.000 0.295 33 A C -0.501 177.081 177.584 -0.003 0.000 1.071 33 A CA -0.041 51.994 52.037 -0.003 0.000 0.685 33 A CB 1.182 20.177 19.000 -0.008 0.000 1.285 33 A HN 1.182 nan 8.150 nan 0.000 0.405 34 K N -0.068 120.329 120.400 -0.005 0.000 2.258 34 K HA 0.724 5.044 4.320 -0.000 0.000 0.236 34 K C 0.098 176.681 176.600 -0.028 0.000 1.008 34 K CA -0.297 55.988 56.287 -0.003 0.000 0.869 34 K CB 1.871 34.380 32.500 0.016 0.000 1.171 34 K HN 0.745 nan 8.250 nan 0.000 0.447 35 S N -0.673 115.009 115.700 -0.031 0.000 2.586 35 S HA 0.241 4.711 4.470 -0.000 0.000 0.274 35 S C 0.254 174.743 174.600 -0.185 0.000 1.281 35 S CA -0.317 57.835 58.200 -0.079 0.000 1.035 35 S CB 0.536 63.706 63.200 -0.049 0.000 0.962 35 S HN 0.659 nan 8.310 nan 0.000 0.512 36 T N 1.648 116.022 114.554 -0.300 0.000 3.054 36 T HA 0.363 4.713 4.350 -0.000 0.000 0.255 36 T C 0.446 174.719 174.700 -0.712 0.000 1.035 36 T CA -0.302 61.401 62.100 -0.661 0.000 0.941 36 T CB 0.076 68.660 68.868 -0.474 0.000 1.026 36 T HN 0.384 nan 8.240 nan 0.000 0.533 37 R N 0.998 121.306 120.500 -0.320 0.000 2.532 37 R HA 0.764 5.104 4.340 -0.000 0.000 0.272 37 R C 0.394 176.695 176.300 0.003 0.000 1.032 37 R CA 0.156 56.165 56.100 -0.153 0.000 1.089 37 R CB 1.114 31.369 30.300 -0.075 0.000 1.098 37 R HN 0.398 nan 8.270 nan 0.000 0.526 38 G N 0.022 108.884 108.800 0.104 0.000 2.667 38 G HA2 0.266 4.226 3.960 -0.000 0.000 0.294 38 G HA3 0.266 4.226 3.960 -0.000 0.000 0.294 38 G C -1.623 173.349 174.900 0.121 0.000 1.467 38 G CA -0.664 44.546 45.100 0.184 0.000 0.852 38 G HN 0.450 nan 8.290 nan 0.000 0.521 39 E N 0.156 120.408 120.200 0.086 0.000 2.197 39 E HA 0.484 4.834 4.350 -0.000 0.000 0.281 39 E C -0.106 176.521 176.600 0.045 0.000 0.995 39 E CA -0.569 55.864 56.400 0.054 0.000 0.808 39 E CB 1.659 31.381 29.700 0.036 0.000 1.093 39 E HN 0.264 nan 8.360 nan 0.000 0.394 40 V N 6.601 126.537 119.914 0.037 0.000 2.470 40 V HA 0.023 4.143 4.120 -0.000 0.000 0.276 40 V C 0.989 177.089 176.094 0.010 0.000 1.040 40 V CA 0.248 62.560 62.300 0.020 0.000 1.008 40 V CB 0.737 32.572 31.823 0.021 0.000 0.990 40 V HN 0.755 nan 8.190 nan 0.000 0.477 41 L N 3.791 125.014 121.223 -0.000 0.000 2.362 41 L HA 0.580 4.920 4.340 -0.000 0.000 0.204 41 L C 0.971 177.838 176.870 -0.006 0.000 1.060 41 L CA 0.909 55.747 54.840 -0.003 0.000 0.827 41 L CB -0.049 42.005 42.059 -0.007 0.000 1.027 41 L HN 0.728 nan 8.230 nan 0.000 0.474 42 A N -0.593 122.221 122.820 -0.012 0.000 2.566 42 A HA 0.775 5.095 4.320 -0.000 0.000 0.292 42 A C -1.380 176.197 177.584 -0.012 0.000 1.112 42 A CA -0.440 51.591 52.037 -0.011 0.000 0.707 42 A CB 1.853 20.844 19.000 -0.015 0.000 1.302 42 A HN -0.190 nan 8.150 nan 0.000 0.409 43 V N 0.220 120.130 119.914 -0.006 0.000 2.789 43 V HA 0.712 4.832 4.120 -0.000 0.000 0.311 43 V C 0.720 176.815 176.094 0.002 0.000 1.073 43 V CA -0.176 62.123 62.300 -0.001 0.000 0.921 43 V CB 1.938 33.764 31.823 0.005 0.000 1.009 43 V HN 1.370 nan 8.190 nan 0.000 0.426 44 G N 1.463 110.268 108.800 0.009 0.000 2.448 44 G HA2 0.288 4.248 3.960 -0.000 0.000 0.285 44 G HA3 0.288 4.248 3.960 -0.000 0.000 0.285 44 G C 0.699 175.624 174.900 0.041 0.000 1.176 44 G CA -0.440 44.673 45.100 0.022 0.000 0.852 44 G HN 0.676 nan 8.290 nan 0.000 0.530 45 N N 0.570 119.302 118.700 0.055 0.000 2.089 45 N HA -0.122 4.618 4.740 -0.000 0.000 0.198 45 N C 1.211 176.749 175.510 0.047 0.000 1.017 45 N CA 1.989 55.070 53.050 0.052 0.000 0.880 45 N CB -0.243 38.284 38.487 0.066 0.000 1.042 45 N HN 1.145 nan 8.380 nan 0.000 0.446 46 G N -0.961 107.881 108.800 0.071 0.000 2.321 46 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.339 46 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.339 46 G C -1.066 173.852 174.900 0.029 0.000 1.518 46 G CA -0.836 44.292 45.100 0.047 0.000 0.994 46 G HN 0.217 nan 8.290 nan 0.000 0.668 47 R N 0.160 120.668 120.500 0.015 0.000 2.566 47 R HA 0.106 4.446 4.340 -0.000 0.000 0.273 47 R C 1.040 177.285 176.300 -0.090 0.000 0.981 47 R CA 0.243 56.328 56.100 -0.025 0.000 1.091 47 R CB 0.026 30.323 30.300 -0.005 0.000 0.924 47 R HN 0.462 nan 8.270 nan 0.000 0.411 48 I N 4.129 124.590 120.570 -0.182 0.000 3.462 48 I HA -0.055 4.115 4.170 -0.000 0.000 0.290 48 I C 1.045 177.098 176.117 -0.107 0.000 1.236 48 I CA -0.093 61.097 61.300 -0.184 0.000 1.418 48 I CB 0.001 37.809 38.000 -0.321 0.000 1.102 48 I HN 0.559 nan 8.210 nan 0.000 0.441 49 L N 2.389 123.562 121.223 -0.082 0.000 2.749 49 L HA -0.230 4.110 4.340 -0.000 0.000 0.313 49 L C 1.122 177.971 176.870 -0.036 0.000 1.251 49 L CA 1.105 55.917 54.840 -0.047 0.000 0.867 49 L CB -0.057 41.986 42.059 -0.026 0.000 1.122 49 L HN 0.433 nan 8.230 nan 0.000 0.513 50 E N 2.288 122.472 120.200 -0.027 0.000 2.553 50 E HA -0.348 4.002 4.350 -0.000 0.000 0.264 50 E C 0.757 177.343 176.600 -0.023 0.000 1.068 50 E CA 0.595 56.983 56.400 -0.021 0.000 0.774 50 E CB -0.539 29.152 29.700 -0.016 0.000 1.349 50 E HN 0.942 nan 8.360 nan 0.000 0.404 51 N N -1.246 117.437 118.700 -0.029 0.000 2.635 51 N HA -0.274 4.466 4.740 -0.000 0.000 0.174 51 N C 0.400 175.893 175.510 -0.028 0.000 0.435 51 N CA 2.872 55.905 53.050 -0.028 0.000 1.657 51 N CB -1.644 36.831 38.487 -0.019 0.000 1.371 51 N HN 0.598 nan 8.380 nan 0.000 0.396 52 G N 1.187 109.974 108.800 -0.020 0.000 2.193 52 G HA2 0.262 4.222 3.960 -0.000 0.000 0.275 52 G HA3 0.262 4.222 3.960 -0.000 0.000 0.275 52 G C -0.114 174.774 174.900 -0.019 0.000 0.882 52 G CA 1.457 46.546 45.100 -0.017 0.000 1.135 52 G HN 0.919 nan 8.290 nan 0.000 0.349 53 E N -0.363 119.824 120.200 -0.020 0.000 8.995 53 E HA -0.171 4.179 4.350 -0.000 0.000 0.298 53 E C -0.504 176.078 176.600 -0.030 0.000 1.447 53 E CA 0.886 57.274 56.400 -0.021 0.000 2.523 53 E CB -0.742 28.950 29.700 -0.014 0.000 1.154 53 E HN 0.809 nan 8.360 nan 0.000 0.427 54 V N 1.094 120.992 119.914 -0.027 0.000 2.555 54 V HA 0.262 4.382 4.120 -0.000 0.000 0.283 54 V C -0.482 175.600 176.094 -0.019 0.000 1.020 54 V CA -0.737 61.542 62.300 -0.035 0.000 0.883 54 V CB 1.327 33.126 31.823 -0.040 0.000 1.030 54 V HN 0.571 nan 8.190 nan 0.000 0.448 55 K N 5.327 125.717 120.400 -0.017 0.000 2.298 55 K HA 0.506 4.826 4.320 -0.000 0.000 0.280 55 K C -2.579 174.021 176.600 0.001 0.000 1.032 55 K CA -1.274 55.009 56.287 -0.006 0.000 0.958 55 K CB 1.509 34.006 32.500 -0.005 0.000 0.978 55 K HN 0.309 nan 8.250 nan 0.000 0.472 56 P HA 0.063 nan 4.420 nan 0.000 0.272 56 P C -0.245 177.063 177.300 0.013 0.000 1.254 56 P CA -0.308 62.798 63.100 0.010 0.000 0.795 56 P CB 0.533 32.238 31.700 0.009 0.000 1.022 57 L N 0.420 121.652 121.223 0.016 0.000 2.360 57 L HA 0.254 4.594 4.340 -0.000 0.000 0.271 57 L C 0.930 177.809 176.870 0.015 0.000 1.057 57 L CA -0.259 54.591 54.840 0.017 0.000 0.803 57 L CB 0.476 42.546 42.059 0.019 0.000 1.207 57 L HN 0.199 nan 8.230 nan 0.000 0.445 58 D N 0.122 120.531 120.400 0.016 0.000 2.328 58 D HA 0.040 4.680 4.640 -0.000 0.000 0.226 58 D C 0.002 176.312 176.300 0.017 0.000 1.066 58 D CA 0.299 54.308 54.000 0.015 0.000 0.861 58 D CB 0.314 41.123 40.800 0.015 0.000 0.912 58 D HN 0.225 nan 8.370 nan 0.000 0.521 59 V N -1.020 118.905 119.914 0.018 0.000 2.483 59 V HA 0.491 4.611 4.120 -0.000 0.000 0.295 59 V C -0.122 175.981 176.094 0.016 0.000 1.035 59 V CA -1.099 61.212 62.300 0.019 0.000 0.896 59 V CB 1.769 33.607 31.823 0.025 0.000 0.986 59 V HN -0.045 nan 8.190 nan 0.000 0.447 60 K N 3.080 123.488 120.400 0.015 0.000 2.139 60 K HA 0.688 5.008 4.320 -0.000 0.000 0.243 60 K C -0.659 175.948 176.600 0.012 0.000 0.983 60 K CA -0.827 55.467 56.287 0.012 0.000 0.890 60 K CB 1.905 34.412 32.500 0.011 0.000 1.090 60 K HN 0.494 nan 8.250 nan 0.000 0.445 61 V N 1.652 121.571 119.914 0.009 0.000 2.441 61 V HA 0.151 4.271 4.120 -0.000 0.000 0.279 61 V C 1.236 177.336 176.094 0.009 0.000 0.990 61 V CA 1.437 63.742 62.300 0.007 0.000 1.116 61 V CB -0.652 31.174 31.823 0.005 0.000 0.977 61 V HN 1.146 nan 8.190 nan 0.000 0.470 62 G N 3.353 112.160 108.800 0.012 0.000 2.175 62 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.182 62 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.182 62 G C -0.119 174.791 174.900 0.017 0.000 1.003 62 G CA -0.253 44.855 45.100 0.013 0.000 0.666 62 G HN 0.609 nan 8.290 nan 0.000 0.506 63 D N 0.309 120.721 120.400 0.020 0.000 2.357 63 D HA 0.456 5.096 4.640 -0.000 0.000 0.242 63 D C 0.947 177.266 176.300 0.031 0.000 1.153 63 D CA 0.348 54.362 54.000 0.024 0.000 0.918 63 D CB 0.984 41.799 40.800 0.026 0.000 1.181 63 D HN 0.339 nan 8.370 nan 0.000 0.435 64 I N 0.764 121.352 120.570 0.029 0.000 2.359 64 I HA 0.286 4.456 4.170 -0.000 0.000 0.294 64 I C -0.021 176.121 176.117 0.041 0.000 0.987 64 I CA -0.799 60.522 61.300 0.034 0.000 1.225 64 I CB 1.472 39.485 38.000 0.022 0.000 1.366 64 I HN 0.006 nan 8.210 nan 0.000 0.466 65 V N 3.932 123.884 119.914 0.063 0.000 2.841 65 V HA 0.590 4.710 4.120 -0.000 0.000 0.310 65 V C -0.549 175.580 176.094 0.058 0.000 1.090 65 V CA -0.811 61.536 62.300 0.078 0.000 0.930 65 V CB 1.905 33.804 31.823 0.126 0.000 1.014 65 V HN 0.543 nan 8.190 nan 0.000 0.425 66 I N 5.380 125.958 120.570 0.013 0.000 2.312 66 I HA 0.518 4.688 4.170 -0.000 0.000 0.291 66 I C -0.080 176.034 176.117 -0.006 0.000 1.031 66 I CA -0.119 61.133 61.300 -0.081 0.000 1.293 66 I CB 0.669 38.626 38.000 -0.072 0.000 1.403 66 I HN 0.787 nan 8.210 nan 0.000 0.484 67 F N 4.611 124.564 119.950 0.005 0.000 2.518 67 F HA 0.483 5.010 4.527 0.000 0.000 0.338 67 F C 0.022 175.827 175.800 0.008 0.000 1.065 67 F CA -1.286 56.718 58.000 0.007 0.000 1.012 67 F CB 0.627 39.630 39.000 0.005 0.000 1.297 67 F HN 0.336 nan 8.300 nan 0.000 0.489 68 N N 1.476 120.373 118.700 0.327 0.000 2.462 68 N HA 0.025 4.765 4.740 -0.000 0.000 0.242 68 N C -1.391 174.351 175.510 0.386 0.000 1.010 68 N CA -0.326 52.860 53.050 0.227 0.000 0.939 68 N CB 0.358 38.927 38.487 0.136 0.000 1.127 68 N HN 0.690 nan 8.380 nan 0.000 0.509 69 D N 3.197 123.815 120.400 0.363 0.000 2.344 69 D HA 0.340 4.980 4.640 -0.000 0.000 0.253 69 D C -0.007 176.399 176.300 0.176 0.000 1.255 69 D CA 0.391 54.605 54.000 0.358 0.000 0.894 69 D CB 0.635 41.637 40.800 0.336 0.000 1.067 69 D HN 0.762 nan 8.370 nan 0.000 0.492 70 G N 2.481 111.364 108.800 0.139 0.000 2.753 70 G HA2 -0.002 3.958 3.960 -0.000 0.000 0.303 70 G HA3 -0.002 3.958 3.960 -0.000 0.000 0.303 70 G C 0.060 175.023 174.900 0.105 0.000 1.242 70 G CA -0.529 44.643 45.100 0.121 0.000 0.810 70 G HN 0.379 nan 8.290 nan 0.000 0.515 71 Y N 1.008 121.323 120.300 0.025 0.000 2.207 71 Y HA -0.029 4.521 4.550 -0.000 0.000 0.287 71 Y C 2.673 178.574 175.900 0.002 0.000 1.156 71 Y CA 2.754 60.862 58.100 0.012 0.000 1.182 71 Y CB -0.151 38.316 38.460 0.011 0.000 0.979 71 Y HN 0.479 nan 8.280 nan 0.000 0.521 72 G N -0.434 108.451 108.800 0.141 0.000 2.501 72 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.220 72 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.220 72 G C 0.268 175.139 174.900 -0.048 0.000 1.114 72 G CA 0.870 46.010 45.100 0.067 0.000 0.757 72 G HN 0.157 nan 8.290 nan 0.000 0.559 73 V N 0.831 120.689 119.914 -0.094 0.000 2.539 73 V HA 0.467 4.587 4.120 -0.000 0.000 0.292 73 V C -0.308 175.688 176.094 -0.164 0.000 1.045 73 V CA -0.844 61.370 62.300 -0.142 0.000 0.945 73 V CB 1.718 33.449 31.823 -0.155 0.000 0.993 73 V HN 0.100 nan 8.190 nan 0.000 0.464 74 K N 1.854 122.163 120.400 -0.151 0.000 2.375 74 K HA 0.587 4.907 4.320 -0.000 0.000 0.249 74 K C -0.770 175.764 176.600 -0.109 0.000 0.942 74 K CA -0.587 55.619 56.287 -0.135 0.000 0.806 74 K CB 2.340 34.766 32.500 -0.123 0.000 1.227 74 K HN 0.535 nan 8.250 nan 0.000 0.430 75 S N 1.464 117.111 115.700 -0.088 0.000 2.442 75 S HA 0.322 4.792 4.470 -0.000 0.000 0.297 75 S C -0.747 173.820 174.600 -0.055 0.000 1.131 75 S CA -0.389 57.773 58.200 -0.065 0.000 1.092 75 S CB 0.439 63.610 63.200 -0.049 0.000 0.998 75 S HN 0.396 nan 8.310 nan 0.000 0.478 76 E N 2.355 122.526 120.200 -0.048 0.000 2.445 76 E HA 0.478 4.828 4.350 -0.000 0.000 0.273 76 E C -1.315 175.266 176.600 -0.031 0.000 0.961 76 E CA -0.804 55.572 56.400 -0.040 0.000 0.807 76 E CB 1.814 31.487 29.700 -0.045 0.000 1.362 76 E HN 0.403 nan 8.360 nan 0.000 0.453 77 K N 0.947 121.331 120.400 -0.026 0.000 2.545 77 K HA 0.493 4.813 4.320 -0.000 0.000 0.252 77 K C -1.342 175.247 176.600 -0.018 0.000 0.948 77 K CA -0.255 56.020 56.287 -0.020 0.000 0.827 77 K CB 0.871 33.361 32.500 -0.017 0.000 1.128 77 K HN 0.247 nan 8.250 nan 0.000 0.429 78 I N 3.965 124.525 120.570 -0.017 0.000 2.411 78 I HA 0.210 4.380 4.170 -0.000 0.000 0.284 78 I C -0.299 175.811 176.117 -0.011 0.000 1.012 78 I CA -0.044 61.247 61.300 -0.015 0.000 1.119 78 I CB 1.735 39.725 38.000 -0.017 0.000 1.261 78 I HN 0.760 nan 8.210 nan 0.000 0.448 79 D N 4.217 124.610 120.400 -0.010 0.000 3.070 79 D HA -0.294 4.346 4.640 -0.000 0.000 0.220 79 D C 0.119 176.414 176.300 -0.007 0.000 1.176 79 D CA 0.971 54.967 54.000 -0.008 0.000 0.924 79 D CB -0.803 39.993 40.800 -0.007 0.000 1.124 79 D HN 0.882 nan 8.370 nan 0.000 0.411 80 N N 0.148 118.844 118.700 -0.008 0.000 2.929 80 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 80 N C -1.049 174.458 175.510 -0.006 0.000 1.095 80 N CA 0.932 53.978 53.050 -0.007 0.000 0.670 80 N CB -0.553 37.931 38.487 -0.005 0.000 0.968 80 N HN 0.402 nan 8.380 nan 0.000 0.564 81 E N 0.290 120.486 120.200 -0.007 0.000 2.308 81 E HA 0.297 4.647 4.350 -0.000 0.000 0.275 81 E C -0.995 175.600 176.600 -0.007 0.000 0.890 81 E CA -0.597 55.800 56.400 -0.005 0.000 0.754 81 E CB 1.031 30.729 29.700 -0.004 0.000 1.207 81 E HN 0.043 nan 8.360 nan 0.000 0.426 82 E N 1.931 122.129 120.200 -0.003 0.000 2.029 82 E HA 0.171 4.521 4.350 -0.000 0.000 0.276 82 E C -0.645 175.951 176.600 -0.006 0.000 1.163 82 E CA -0.115 56.283 56.400 -0.004 0.000 0.909 82 E CB 0.295 29.997 29.700 0.003 0.000 1.046 82 E HN 0.331 nan 8.360 nan 0.000 0.406 83 V N 0.923 120.826 119.914 -0.019 0.000 2.680 83 V HA 0.624 4.744 4.120 -0.000 0.000 0.309 83 V C -0.541 175.518 176.094 -0.057 0.000 1.052 83 V CA -1.162 61.119 62.300 -0.032 0.000 0.908 83 V CB 1.633 33.437 31.823 -0.032 0.000 1.001 83 V HN 0.204 nan 8.190 nan 0.000 0.431 84 L N 4.217 125.388 121.223 -0.087 0.000 2.333 84 L HA 0.687 5.027 4.340 -0.000 0.000 0.269 84 L C -0.339 176.436 176.870 -0.158 0.000 1.010 84 L CA -0.812 53.944 54.840 -0.140 0.000 0.818 84 L CB 1.535 43.463 42.059 -0.218 0.000 1.306 84 L HN 0.605 nan 8.230 nan 0.000 0.430 85 I N 3.945 124.421 120.570 -0.157 0.000 2.537 85 I HA 0.376 4.546 4.170 -0.000 0.000 0.276 85 I C -0.294 175.736 176.117 -0.145 0.000 1.063 85 I CA -0.193 61.028 61.300 -0.132 0.000 1.144 85 I CB 0.776 38.718 38.000 -0.097 0.000 1.252 85 I HN 0.607 nan 8.210 nan 0.000 0.480 86 M N 3.366 122.864 119.600 -0.170 0.000 2.777 86 M HA 0.661 5.141 4.480 -0.000 0.000 0.307 86 M C -0.201 176.051 176.300 -0.080 0.000 1.228 86 M CA -0.432 54.788 55.300 -0.134 0.000 0.871 86 M CB 1.741 34.229 32.600 -0.187 0.000 1.721 86 M HN 0.363 nan 8.290 nan 0.000 0.487 87 S N -0.444 115.232 115.700 -0.039 0.000 2.632 87 S HA 0.209 4.679 4.470 -0.000 0.000 0.271 87 S C 0.732 175.332 174.600 -0.001 0.000 1.260 87 S CA -0.148 58.046 58.200 -0.010 0.000 1.010 87 S CB 1.293 64.501 63.200 0.013 0.000 0.965 87 S HN 0.868 nan 8.310 nan 0.000 0.534 88 E N 1.265 121.472 120.200 0.011 0.000 2.219 88 E HA -0.164 4.186 4.350 -0.000 0.000 0.198 88 E C 1.559 178.178 176.600 0.031 0.000 0.998 88 E CA 1.345 57.758 56.400 0.022 0.000 0.818 88 E CB -0.360 29.354 29.700 0.023 0.000 0.741 88 E HN 0.780 nan 8.360 nan 0.000 0.477 89 S N 0.864 116.582 115.700 0.030 0.000 2.440 89 S HA -0.156 4.314 4.470 -0.000 0.000 0.240 89 S C 1.154 175.782 174.600 0.046 0.000 1.014 89 S CA 1.252 59.473 58.200 0.035 0.000 0.980 89 S CB -0.056 63.164 63.200 0.034 0.000 0.775 89 S HN 0.348 nan 8.310 nan 0.000 0.499 90 D N 0.298 120.727 120.400 0.049 0.000 2.366 90 D HA 0.220 4.860 4.640 -0.000 0.000 0.205 90 D C 0.411 176.783 176.300 0.121 0.000 1.022 90 D CA 0.141 54.187 54.000 0.077 0.000 0.868 90 D CB 0.265 41.096 40.800 0.051 0.000 0.953 90 D HN 0.358 nan 8.370 nan 0.000 0.514 91 I N 1.763 122.391 120.570 0.097 0.000 2.441 91 I HA 0.063 4.233 4.170 -0.000 0.000 0.287 91 I C 1.404 177.576 176.117 0.091 0.000 1.049 91 I CA -0.113 61.262 61.300 0.125 0.000 1.381 91 I CB 1.589 39.645 38.000 0.093 0.000 1.409 91 I HN -0.218 nan 8.210 nan 0.000 0.523 92 L N 5.515 126.793 121.223 0.090 0.000 2.467 92 L HA 0.439 4.779 4.340 -0.000 0.000 0.213 92 L C 0.740 177.633 176.870 0.037 0.000 1.053 92 L CA 0.266 55.139 54.840 0.054 0.000 0.847 92 L CB 0.110 42.194 42.059 0.042 0.000 1.075 92 L HN 0.756 nan 8.230 nan 0.000 0.479 93 A N -0.246 122.597 122.820 0.038 0.000 2.581 93 A HA 0.735 5.055 4.320 -0.000 0.000 0.290 93 A C -1.660 175.942 177.584 0.029 0.000 1.119 93 A CA -0.418 51.633 52.037 0.025 0.000 0.670 93 A CB 1.298 20.305 19.000 0.011 0.000 1.280 93 A HN -0.016 nan 8.150 nan 0.000 0.425 94 I N 0.848 121.431 120.570 0.021 0.000 2.447 94 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 94 I C -0.763 175.362 176.117 0.012 0.000 1.023 94 I CA -0.973 60.340 61.300 0.021 0.000 1.083 94 I CB 2.038 40.051 38.000 0.022 0.000 1.245 94 I HN 0.333 nan 8.210 nan 0.000 0.434 95 V N 6.695 126.615 119.914 0.010 0.000 2.439 95 V HA 0.201 4.321 4.120 -0.000 0.000 0.271 95 V C 0.297 176.394 176.094 0.006 0.000 1.040 95 V CA 0.080 62.382 62.300 0.004 0.000 1.002 95 V CB 0.353 32.175 31.823 -0.002 0.000 1.000 95 V HN 0.799 nan 8.190 nan 0.000 0.477 96 E N 3.337 123.540 120.200 0.004 0.000 2.698 96 E HA 0.826 5.176 4.350 -0.000 0.000 0.185 96 E C 0.392 176.994 176.600 0.003 0.000 0.702 96 E CA -0.481 55.922 56.400 0.005 0.000 1.104 96 E CB 0.654 30.357 29.700 0.006 0.000 1.831 96 E HN 0.876 nan 8.360 nan 0.000 0.370 97 A N 0.000 122.822 122.820 0.003 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.038 52.037 0.002 0.000 0.836 97 A CB 0.000 19.001 19.000 0.001 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486