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 1pf9_1_O 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 -0.008 0.000 0.988 1 M CB 0.000 32.595 32.600 -0.009 0.000 1.302 2 N N 1.701 120.395 118.700 -0.010 0.000 2.538 2 N HA 0.823 5.563 4.740 -0.000 0.000 0.292 2 N C -1.022 174.479 175.510 -0.015 0.000 1.262 2 N CA -0.313 52.729 53.050 -0.012 0.000 0.976 2 N CB 1.341 39.822 38.487 -0.010 0.000 1.161 2 N HN 0.719 nan 8.380 nan 0.000 0.598 3 I N -2.153 118.406 120.570 -0.018 0.000 2.603 3 I HA 0.494 4.664 4.170 -0.000 0.000 0.300 3 I C -0.024 176.079 176.117 -0.024 0.000 1.017 3 I CA -0.865 60.421 61.300 -0.024 0.000 1.098 3 I CB 1.449 39.431 38.000 -0.029 0.000 1.279 3 I HN 0.559 nan 8.210 nan 0.000 0.437 4 R N 4.966 125.449 120.500 -0.028 0.000 2.407 4 R HA 0.556 4.896 4.340 -0.000 0.000 0.298 4 R C -2.650 173.626 176.300 -0.041 0.000 1.166 4 R CA -1.542 54.542 56.100 -0.027 0.000 1.006 4 R CB 0.712 31.000 30.300 -0.020 0.000 1.145 4 R HN 0.525 nan 8.270 nan 0.000 0.538 5 P HA 0.011 nan 4.420 nan 0.000 0.271 5 P C -0.650 176.597 177.300 -0.088 0.000 1.218 5 P CA -0.342 62.718 63.100 -0.067 0.000 0.780 5 P CB 0.845 32.511 31.700 -0.057 0.000 0.901 6 L N 5.026 126.155 121.223 -0.156 0.000 2.358 6 L HA 0.145 4.485 4.340 -0.000 0.000 0.274 6 L C 0.002 176.578 176.870 -0.490 0.000 1.136 6 L CA -0.177 54.487 54.840 -0.293 0.000 0.970 6 L CB -1.690 40.159 42.059 -0.349 0.000 1.314 6 L HN 0.788 nan 8.230 nan 0.000 0.427 7 H N 1.665 120.729 119.070 -0.010 0.000 2.839 7 H HA -0.269 4.287 4.556 0.000 0.000 0.260 7 H C 0.656 175.979 175.328 -0.009 0.000 0.699 7 H CA 0.924 56.967 56.048 -0.008 0.000 0.823 7 H CB -1.021 28.737 29.762 -0.006 0.000 1.403 7 H HN 0.865 nan 8.280 nan 0.000 0.266 8 D N -0.331 120.148 120.400 0.132 0.000 2.235 8 D HA -0.259 4.381 4.640 -0.000 0.000 0.173 8 D C -0.098 176.215 176.300 0.022 0.000 1.522 8 D CA 1.599 55.650 54.000 0.085 0.000 1.559 8 D CB -0.519 40.362 40.800 0.136 0.000 1.362 8 D HN 0.832 nan 8.370 nan 0.000 0.511 9 R N 0.243 120.732 120.500 -0.018 0.000 2.490 9 R HA 0.559 4.899 4.340 -0.000 0.000 0.280 9 R C -0.285 175.988 176.300 -0.044 0.000 1.077 9 R CA -0.243 55.828 56.100 -0.049 0.000 1.065 9 R CB 1.199 31.448 30.300 -0.085 0.000 1.003 9 R HN 0.162 nan 8.270 nan 0.000 0.470 10 V N 4.282 124.163 119.914 -0.055 0.000 2.540 10 V HA 0.448 4.568 4.120 -0.000 0.000 0.302 10 V C 0.429 176.477 176.094 -0.076 0.000 1.035 10 V CA -0.761 61.507 62.300 -0.053 0.000 0.873 10 V CB 2.144 33.942 31.823 -0.042 0.000 0.992 10 V HN 0.564 nan 8.190 nan 0.000 0.428 11 I N 5.397 125.930 120.570 -0.061 0.000 2.312 11 I HA 0.529 4.699 4.170 -0.000 0.000 0.290 11 I C -0.109 175.973 176.117 -0.057 0.000 1.008 11 I CA -0.431 60.829 61.300 -0.067 0.000 1.226 11 I CB 1.520 39.488 38.000 -0.052 0.000 1.371 11 I HN 0.608 nan 8.210 nan 0.000 0.468 12 V N 4.063 123.929 119.914 -0.079 0.000 3.074 12 V HA 0.699 4.819 4.120 -0.000 0.000 0.314 12 V C -0.816 175.260 176.094 -0.031 0.000 1.117 12 V CA -0.865 61.405 62.300 -0.049 0.000 1.014 12 V CB 2.066 33.852 31.823 -0.061 0.000 1.057 12 V HN 0.779 nan 8.190 nan 0.000 0.438 13 K N 1.845 122.254 120.400 0.015 0.000 2.324 13 K HA 0.628 4.948 4.320 -0.000 0.000 0.253 13 K C -0.526 176.123 176.600 0.082 0.000 0.932 13 K CA -0.870 55.436 56.287 0.031 0.000 0.799 13 K CB 2.671 35.183 32.500 0.020 0.000 1.154 13 K HN 0.814 nan 8.250 nan 0.000 0.425 14 R N 1.886 122.443 120.500 0.094 0.000 2.726 14 R HA 0.198 4.538 4.340 -0.000 0.000 0.272 14 R C -0.166 176.181 176.300 0.077 0.000 1.097 14 R CA 0.011 56.191 56.100 0.133 0.000 1.198 14 R CB 0.781 31.160 30.300 0.133 0.000 1.114 14 R HN 0.676 nan 8.270 nan 0.000 0.550 15 K N 0.664 121.099 120.400 0.059 0.000 2.270 15 K HA 0.223 4.543 4.320 -0.000 0.000 0.248 15 K C -0.762 175.846 176.600 0.014 0.000 1.076 15 K CA -0.885 55.419 56.287 0.028 0.000 0.957 15 K CB 0.473 32.982 32.500 0.016 0.000 1.400 15 K HN 0.411 nan 8.250 nan 0.000 0.573 16 E N 2.060 122.262 120.200 0.004 0.000 2.265 16 E HA 0.055 4.405 4.350 -0.000 0.000 0.272 16 E C -0.603 175.995 176.600 -0.005 0.000 1.067 16 E CA -0.013 56.388 56.400 0.001 0.000 0.900 16 E CB 0.462 30.161 29.700 -0.001 0.000 1.017 16 E HN 0.205 nan 8.360 nan 0.000 0.431 17 V N 4.989 124.902 119.914 -0.001 0.000 2.416 17 V HA -0.113 4.007 4.120 -0.000 0.000 0.260 17 V C 0.789 176.879 176.094 -0.006 0.000 1.018 17 V CA 0.611 62.910 62.300 -0.003 0.000 1.120 17 V CB -1.336 30.489 31.823 0.003 0.000 1.081 17 V HN 0.773 nan 8.190 nan 0.000 0.474 18 E N 2.161 122.353 120.200 -0.012 0.000 2.291 18 E HA -0.168 4.182 4.350 -0.000 0.000 0.181 18 E C 0.342 176.936 176.600 -0.009 0.000 1.480 18 E CA 0.378 56.771 56.400 -0.012 0.000 0.674 18 E CB -0.718 28.976 29.700 -0.010 0.000 1.108 18 E HN 0.841 nan 8.360 nan 0.000 0.357 19 T N 2.077 116.624 114.554 -0.010 0.000 2.822 19 T HA -0.022 4.328 4.350 -0.000 0.000 0.288 19 T C 0.570 175.266 174.700 -0.007 0.000 0.991 19 T CA 0.133 62.229 62.100 -0.008 0.000 1.176 19 T CB 0.325 69.188 68.868 -0.008 0.000 0.951 19 T HN 0.108 nan 8.240 nan 0.000 0.526 20 K N 3.193 123.590 120.400 -0.005 0.000 2.054 20 K HA 0.141 4.461 4.320 -0.000 0.000 0.242 20 K C 1.031 177.629 176.600 -0.005 0.000 1.157 20 K CA -0.135 56.149 56.287 -0.005 0.000 1.079 20 K CB -0.171 32.327 32.500 -0.003 0.000 1.331 20 K HN 0.721 nan 8.250 nan 0.000 0.317 21 S N -0.394 115.302 115.700 -0.006 0.000 2.597 21 S HA 0.183 4.653 4.470 -0.000 0.000 0.275 21 S C 0.751 175.347 174.600 -0.006 0.000 1.040 21 S CA -0.177 58.020 58.200 -0.006 0.000 1.187 21 S CB -0.043 63.154 63.200 -0.006 0.000 0.988 21 S HN 0.346 nan 8.310 nan 0.000 0.490 22 A N 1.515 124.330 122.820 -0.008 0.000 2.555 22 A HA 0.492 4.812 4.320 -0.000 0.000 0.233 22 A C 1.695 179.274 177.584 -0.007 0.000 1.060 22 A CA 0.867 52.899 52.037 -0.008 0.000 0.759 22 A CB -1.175 17.819 19.000 -0.010 0.000 0.995 22 A HN 1.965 nan 8.150 nan 0.000 0.506 23 G N 0.100 108.896 108.800 -0.007 0.000 2.205 23 G HA2 0.128 4.088 3.960 -0.000 0.000 0.261 23 G HA3 0.128 4.088 3.960 -0.000 0.000 0.261 23 G C 1.505 176.402 174.900 -0.005 0.000 0.980 23 G CA 1.130 46.227 45.100 -0.006 0.000 0.632 23 G HN 2.997 nan 8.290 nan 0.000 0.533 24 G N -0.447 108.350 108.800 -0.005 0.000 2.344 24 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.215 24 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.215 24 G C 0.927 175.825 174.900 -0.004 0.000 1.293 24 G CA 0.313 45.411 45.100 -0.004 0.000 1.305 24 G HN 0.913 nan 8.290 nan 0.000 0.484 25 I N 2.067 122.635 120.570 -0.003 0.000 2.852 25 I HA 0.132 4.302 4.170 -0.000 0.000 0.264 25 I C 1.113 177.229 176.117 -0.003 0.000 1.179 25 I CA 0.273 61.571 61.300 -0.003 0.000 1.480 25 I CB 0.097 38.095 38.000 -0.002 0.000 1.111 25 I HN 0.127 nan 8.210 nan 0.000 0.441 26 V N 3.069 122.981 119.914 -0.003 0.000 2.540 26 V HA -0.119 4.001 4.120 -0.000 0.000 0.297 26 V C 0.574 176.666 176.094 -0.003 0.000 1.024 26 V CA 0.057 62.355 62.300 -0.003 0.000 1.105 26 V CB 0.789 32.610 31.823 -0.003 0.000 0.938 26 V HN 0.193 nan 8.190 nan 0.000 0.482 27 L N 5.186 126.407 121.223 -0.003 0.000 2.873 27 L HA 0.136 4.476 4.340 -0.000 0.000 0.236 27 L C 1.411 178.279 176.870 -0.003 0.000 1.375 27 L CA 0.554 55.392 54.840 -0.003 0.000 1.239 27 L CB -0.375 41.683 42.059 -0.002 0.000 1.603 27 L HN 0.920 nan 8.230 nan 0.000 0.430 28 T N 0.229 114.781 114.554 -0.004 0.000 2.397 28 T HA -0.025 4.325 4.350 -0.000 0.000 0.222 28 T C 1.039 175.737 174.700 -0.004 0.000 1.150 28 T CA 0.297 62.395 62.100 -0.004 0.000 2.243 28 T CB -0.712 68.152 68.868 -0.006 0.000 1.078 28 T HN 0.618 nan 8.240 nan 0.000 0.436 29 G N 4.297 113.095 108.800 -0.003 0.000 2.554 29 G HA2 0.275 4.235 3.960 -0.000 0.000 0.238 29 G HA3 0.275 4.235 3.960 -0.000 0.000 0.238 29 G C 0.216 175.114 174.900 -0.003 0.000 1.259 29 G CA -0.631 44.467 45.100 -0.002 0.000 0.843 29 G HN 0.816 nan 8.290 nan 0.000 0.582 30 S N 0.033 115.732 115.700 -0.002 0.000 2.673 30 S HA 0.213 4.683 4.470 -0.000 0.000 0.308 30 S C 1.246 175.845 174.600 -0.002 0.000 1.246 30 S CA 0.265 58.464 58.200 -0.002 0.000 1.077 30 S CB 0.316 63.516 63.200 -0.001 0.000 0.814 30 S HN 1.016 nan 8.310 nan 0.000 0.503 31 A N 4.311 127.129 122.820 -0.002 0.000 2.462 31 A HA 0.614 4.934 4.320 -0.000 0.000 0.261 31 A C 1.013 178.597 177.584 -0.001 0.000 1.323 31 A CA 0.311 52.347 52.037 -0.002 0.000 0.913 31 A CB -0.813 18.185 19.000 -0.003 0.000 1.028 31 A HN 1.946 nan 8.150 nan 0.000 0.511 32 A N -1.921 120.899 122.820 0.000 0.000 2.815 32 A HA 0.201 4.521 4.320 -0.000 0.000 0.292 32 A C 0.522 178.107 177.584 0.002 0.000 1.457 32 A CA 1.016 53.054 52.037 0.002 0.000 0.735 32 A CB -1.918 17.084 19.000 0.003 0.000 1.056 32 A HN 2.266 nan 8.150 nan 0.000 0.474 33 A N -0.907 121.913 122.820 -0.000 0.000 2.483 33 A HA 0.955 5.275 4.320 -0.000 0.000 0.286 33 A C -0.081 177.502 177.584 -0.003 0.000 1.207 33 A CA 0.153 52.188 52.037 -0.002 0.000 0.764 33 A CB 1.060 20.055 19.000 -0.008 0.000 1.341 33 A HN 0.989 nan 8.150 nan 0.000 0.428 34 K N -0.808 119.588 120.400 -0.007 0.000 2.158 34 K HA 0.764 5.084 4.320 -0.000 0.000 0.243 34 K C -0.297 176.286 176.600 -0.028 0.000 1.079 34 K CA -0.100 56.183 56.287 -0.006 0.000 0.920 34 K CB 1.703 34.209 32.500 0.010 0.000 1.400 34 K HN 0.803 nan 8.250 nan 0.000 0.561 35 S N -1.408 114.270 115.700 -0.038 0.000 2.568 35 S HA 0.417 4.887 4.470 -0.000 0.000 0.293 35 S C -0.087 174.402 174.600 -0.185 0.000 1.089 35 S CA -0.298 57.852 58.200 -0.083 0.000 0.945 35 S CB 1.186 64.354 63.200 -0.052 0.000 1.077 35 S HN 0.642 nan 8.310 nan 0.000 0.485 36 T N 0.884 115.255 114.554 -0.304 0.000 3.023 36 T HA 0.384 4.734 4.350 -0.000 0.000 0.253 36 T C 0.544 174.794 174.700 -0.749 0.000 1.038 36 T CA -0.194 61.498 62.100 -0.679 0.000 0.962 36 T CB -0.017 68.555 68.868 -0.494 0.000 1.018 36 T HN 0.438 nan 8.240 nan 0.000 0.521 37 R N 0.968 121.277 120.500 -0.319 0.000 2.500 37 R HA 0.726 5.066 4.340 -0.000 0.000 0.275 37 R C 0.413 176.718 176.300 0.008 0.000 1.051 37 R CA 0.358 56.371 56.100 -0.145 0.000 1.088 37 R CB 1.091 31.347 30.300 -0.073 0.000 1.063 37 R HN 0.445 nan 8.270 nan 0.000 0.511 38 G N 0.125 108.991 108.800 0.110 0.000 2.601 38 G HA2 0.264 4.224 3.960 -0.000 0.000 0.291 38 G HA3 0.264 4.224 3.960 -0.000 0.000 0.291 38 G C -1.657 173.314 174.900 0.118 0.000 1.456 38 G CA -0.643 44.563 45.100 0.178 0.000 0.804 38 G HN 0.462 nan 8.290 nan 0.000 0.499 39 E N 0.160 120.409 120.200 0.083 0.000 2.156 39 E HA 0.492 4.842 4.350 -0.000 0.000 0.279 39 E C -0.221 176.402 176.600 0.039 0.000 0.965 39 E CA -0.585 55.846 56.400 0.051 0.000 0.789 39 E CB 1.728 31.448 29.700 0.034 0.000 1.098 39 E HN 0.248 nan 8.360 nan 0.000 0.397 40 V N 6.767 126.700 119.914 0.032 0.000 2.470 40 V HA 0.009 4.129 4.120 -0.000 0.000 0.276 40 V C 1.025 177.123 176.094 0.007 0.000 1.040 40 V CA 0.370 62.679 62.300 0.015 0.000 1.008 40 V CB 0.646 32.479 31.823 0.016 0.000 0.990 40 V HN 0.748 nan 8.190 nan 0.000 0.477 41 L N 3.821 125.042 121.223 -0.003 0.000 2.445 41 L HA 0.599 4.939 4.340 -0.000 0.000 0.207 41 L C 0.920 177.785 176.870 -0.009 0.000 1.053 41 L CA 0.672 55.509 54.840 -0.005 0.000 0.841 41 L CB -0.035 42.018 42.059 -0.009 0.000 1.074 41 L HN 0.689 nan 8.230 nan 0.000 0.479 42 A N -0.166 122.645 122.820 -0.015 0.000 2.539 42 A HA 0.764 5.084 4.320 -0.000 0.000 0.296 42 A C -1.267 176.307 177.584 -0.016 0.000 1.073 42 A CA -0.412 51.616 52.037 -0.015 0.000 0.700 42 A CB 1.999 20.988 19.000 -0.020 0.000 1.296 42 A HN -0.171 nan 8.150 nan 0.000 0.405 43 V N 0.545 120.453 119.914 -0.010 0.000 2.789 43 V HA 0.734 4.854 4.120 -0.000 0.000 0.311 43 V C 0.786 176.879 176.094 -0.002 0.000 1.073 43 V CA -0.152 62.144 62.300 -0.006 0.000 0.921 43 V CB 2.007 33.831 31.823 0.002 0.000 1.009 43 V HN 1.345 nan 8.190 nan 0.000 0.426 44 G N 1.499 110.300 108.800 0.002 0.000 2.476 44 G HA2 0.285 4.245 3.960 -0.000 0.000 0.286 44 G HA3 0.285 4.245 3.960 -0.000 0.000 0.286 44 G C 0.707 175.633 174.900 0.042 0.000 1.177 44 G CA -0.463 44.648 45.100 0.018 0.000 0.870 44 G HN 0.680 nan 8.290 nan 0.000 0.528 45 N N 0.512 119.249 118.700 0.062 0.000 2.049 45 N HA -0.110 4.630 4.740 -0.000 0.000 0.198 45 N C 1.174 176.713 175.510 0.050 0.000 1.030 45 N CA 1.959 55.042 53.050 0.055 0.000 0.870 45 N CB -0.320 38.205 38.487 0.064 0.000 1.045 45 N HN 1.106 nan 8.380 nan 0.000 0.434 46 G N -0.919 107.928 108.800 0.078 0.000 2.337 46 G HA2 0.021 3.981 3.960 -0.000 0.000 0.310 46 G HA3 0.021 3.981 3.960 -0.000 0.000 0.310 46 G C -1.126 173.806 174.900 0.054 0.000 1.534 46 G CA -0.860 44.274 45.100 0.057 0.000 0.982 46 G HN 0.221 nan 8.290 nan 0.000 0.672 47 R N -0.030 120.498 120.500 0.046 0.000 2.500 47 R HA 0.040 4.380 4.340 -0.000 0.000 0.281 47 R C 0.915 177.184 176.300 -0.052 0.000 0.953 47 R CA 0.466 56.578 56.100 0.021 0.000 1.108 47 R CB -0.033 30.280 30.300 0.022 0.000 0.901 47 R HN 0.452 nan 8.270 nan 0.000 0.410 48 I N 4.485 124.978 120.570 -0.127 0.000 3.783 48 I HA -0.030 4.140 4.170 -0.000 0.000 0.310 48 I C 0.959 177.023 176.117 -0.087 0.000 1.274 48 I CA -0.183 61.023 61.300 -0.157 0.000 1.294 48 I CB 0.079 37.896 38.000 -0.305 0.000 1.051 48 I HN 0.506 nan 8.210 nan 0.000 0.435 49 L N 2.021 123.212 121.223 -0.053 0.000 2.586 49 L HA -0.201 4.139 4.340 -0.000 0.000 0.307 49 L C 1.172 178.027 176.870 -0.025 0.000 1.274 49 L CA 1.051 55.874 54.840 -0.028 0.000 0.857 49 L CB -0.012 42.041 42.059 -0.009 0.000 1.099 49 L HN 0.400 nan 8.230 nan 0.000 0.525 50 E N 1.730 121.919 120.200 -0.018 0.000 2.694 50 E HA -0.361 3.989 4.350 -0.000 0.000 0.272 50 E C 0.828 177.417 176.600 -0.019 0.000 1.040 50 E CA 0.647 57.039 56.400 -0.015 0.000 0.809 50 E CB -0.583 29.111 29.700 -0.011 0.000 1.389 50 E HN 0.916 nan 8.360 nan 0.000 0.413 51 N N -1.297 117.388 118.700 -0.025 0.000 3.348 51 N HA -0.286 4.454 4.740 -0.000 0.000 0.192 51 N C 0.457 175.950 175.510 -0.028 0.000 0.298 51 N CA 2.875 55.909 53.050 -0.027 0.000 2.113 51 N CB -1.627 36.849 38.487 -0.019 0.000 1.347 51 N HN 0.595 nan 8.380 nan 0.000 0.389 52 G N 1.105 109.893 108.800 -0.020 0.000 2.101 52 G HA2 0.266 4.226 3.960 -0.000 0.000 0.262 52 G HA3 0.266 4.226 3.960 -0.000 0.000 0.262 52 G C -0.195 174.693 174.900 -0.020 0.000 1.041 52 G CA 1.247 46.336 45.100 -0.018 0.000 1.002 52 G HN 0.928 nan 8.290 nan 0.000 0.403 53 E N -0.395 119.791 120.200 -0.022 0.000 9.214 53 E HA -0.181 4.169 4.350 -0.000 0.000 0.465 53 E C -0.501 176.080 176.600 -0.032 0.000 1.407 53 E CA 0.944 57.331 56.400 -0.022 0.000 2.446 53 E CB -0.589 29.102 29.700 -0.015 0.000 1.031 53 E HN 0.712 nan 8.360 nan 0.000 0.329 54 V N 1.564 121.461 119.914 -0.030 0.000 2.462 54 V HA 0.273 4.393 4.120 -0.000 0.000 0.288 54 V C -0.233 175.849 176.094 -0.020 0.000 1.020 54 V CA -0.748 61.530 62.300 -0.038 0.000 0.857 54 V CB 1.319 33.112 31.823 -0.050 0.000 1.013 54 V HN 0.549 nan 8.190 nan 0.000 0.431 55 K N 5.503 125.894 120.400 -0.015 0.000 2.322 55 K HA 0.458 4.778 4.320 -0.000 0.000 0.283 55 K C -2.622 173.981 176.600 0.004 0.000 1.042 55 K CA -1.325 54.959 56.287 -0.004 0.000 0.958 55 K CB 1.273 33.772 32.500 -0.002 0.000 0.984 55 K HN 0.301 nan 8.250 nan 0.000 0.473 56 P HA 0.075 nan 4.420 nan 0.000 0.271 56 P C -0.252 177.056 177.300 0.014 0.000 1.244 56 P CA -0.314 62.793 63.100 0.012 0.000 0.793 56 P CB 0.589 32.294 31.700 0.009 0.000 0.984 57 L N 0.826 122.059 121.223 0.017 0.000 2.343 57 L HA 0.240 4.580 4.340 -0.000 0.000 0.275 57 L C 0.984 177.863 176.870 0.014 0.000 1.056 57 L CA -0.215 54.635 54.840 0.017 0.000 0.804 57 L CB 0.398 42.468 42.059 0.018 0.000 1.203 57 L HN 0.223 nan 8.230 nan 0.000 0.440 58 D N 0.118 120.527 120.400 0.015 0.000 2.340 58 D HA 0.021 4.661 4.640 -0.000 0.000 0.220 58 D C 0.024 176.334 176.300 0.016 0.000 1.039 58 D CA 0.337 54.346 54.000 0.015 0.000 0.866 58 D CB 0.320 41.129 40.800 0.015 0.000 0.913 58 D HN 0.233 nan 8.370 nan 0.000 0.523 59 V N -0.856 119.068 119.914 0.016 0.000 2.417 59 V HA 0.444 4.564 4.120 -0.000 0.000 0.291 59 V C -0.085 176.017 176.094 0.013 0.000 1.024 59 V CA -1.141 61.169 62.300 0.017 0.000 0.861 59 V CB 1.566 33.402 31.823 0.021 0.000 0.985 59 V HN -0.055 nan 8.190 nan 0.000 0.436 60 K N 3.350 123.758 120.400 0.013 0.000 2.090 60 K HA 0.668 4.988 4.320 -0.000 0.000 0.249 60 K C -0.554 176.051 176.600 0.009 0.000 0.995 60 K CA -0.807 55.486 56.287 0.010 0.000 0.914 60 K CB 1.770 34.276 32.500 0.009 0.000 1.057 60 K HN 0.466 nan 8.250 nan 0.000 0.462 61 V N 1.593 121.511 119.914 0.007 0.000 2.434 61 V HA 0.176 4.296 4.120 -0.000 0.000 0.281 61 V C 1.212 177.310 176.094 0.007 0.000 1.005 61 V CA 1.558 63.861 62.300 0.005 0.000 1.089 61 V CB -0.409 31.416 31.823 0.003 0.000 0.978 61 V HN 1.141 nan 8.190 nan 0.000 0.474 62 G N 3.665 112.470 108.800 0.009 0.000 2.175 62 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.182 62 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.182 62 G C -0.138 174.771 174.900 0.015 0.000 1.003 62 G CA -0.296 44.810 45.100 0.011 0.000 0.666 62 G HN 0.609 nan 8.290 nan 0.000 0.506 63 D N 0.344 120.755 120.400 0.018 0.000 2.362 63 D HA 0.475 5.115 4.640 -0.000 0.000 0.242 63 D C 0.902 177.220 176.300 0.030 0.000 1.132 63 D CA 0.236 54.249 54.000 0.022 0.000 0.907 63 D CB 1.059 41.874 40.800 0.024 0.000 1.195 63 D HN 0.320 nan 8.370 nan 0.000 0.429 64 I N 1.297 121.884 120.570 0.029 0.000 2.331 64 I HA 0.237 4.407 4.170 -0.000 0.000 0.292 64 I C 0.072 176.214 176.117 0.042 0.000 0.998 64 I CA -0.751 60.569 61.300 0.034 0.000 1.267 64 I CB 1.246 39.259 38.000 0.022 0.000 1.386 64 I HN 0.004 nan 8.210 nan 0.000 0.476 65 V N 4.245 124.199 119.914 0.066 0.000 2.789 65 V HA 0.610 4.730 4.120 -0.000 0.000 0.311 65 V C -0.491 175.647 176.094 0.073 0.000 1.073 65 V CA -0.832 61.518 62.300 0.083 0.000 0.921 65 V CB 1.984 33.880 31.823 0.122 0.000 1.009 65 V HN 0.530 nan 8.190 nan 0.000 0.426 66 I N 5.132 125.719 120.570 0.028 0.000 2.315 66 I HA 0.576 4.746 4.170 -0.000 0.000 0.291 66 I C -0.217 175.911 176.117 0.019 0.000 1.006 66 I CA -0.158 61.105 61.300 -0.061 0.000 1.265 66 I CB 0.968 38.930 38.000 -0.063 0.000 1.387 66 I HN 0.811 nan 8.210 nan 0.000 0.475 67 F N 4.651 124.603 119.950 0.003 0.000 2.618 67 F HA 0.499 5.026 4.527 0.000 0.000 0.332 67 F C -0.313 175.491 175.800 0.006 0.000 1.061 67 F CA -1.305 56.698 58.000 0.004 0.000 0.974 67 F CB 0.869 39.870 39.000 0.002 0.000 1.310 67 F HN 0.336 nan 8.300 nan 0.000 0.491 68 N N 1.497 120.397 118.700 0.334 0.000 2.439 68 N HA 0.032 4.772 4.740 -0.000 0.000 0.249 68 N C -1.352 174.394 175.510 0.392 0.000 1.003 68 N CA -0.252 52.935 53.050 0.229 0.000 0.942 68 N CB 0.517 39.086 38.487 0.136 0.000 1.115 68 N HN 0.724 nan 8.380 nan 0.000 0.505 69 D N 3.502 124.117 120.400 0.360 0.000 2.435 69 D HA 0.264 4.904 4.640 -0.000 0.000 0.230 69 D C 0.130 176.537 176.300 0.178 0.000 1.215 69 D CA 0.055 54.273 54.000 0.364 0.000 0.947 69 D CB 0.244 41.265 40.800 0.369 0.000 1.048 69 D HN 0.728 nan 8.370 nan 0.000 0.512 70 G N 1.785 110.670 108.800 0.142 0.000 3.212 70 G HA2 0.036 3.996 3.960 -0.000 0.000 0.188 70 G HA3 0.036 3.996 3.960 -0.000 0.000 0.188 70 G C 0.396 175.368 174.900 0.120 0.000 1.254 70 G CA -0.382 44.793 45.100 0.125 0.000 0.957 70 G HN 0.386 nan 8.290 nan 0.000 0.596 71 Y N 0.961 121.274 120.300 0.022 0.000 2.200 71 Y HA 0.007 4.557 4.550 -0.000 0.000 0.290 71 Y C 2.740 178.639 175.900 -0.002 0.000 1.137 71 Y CA 2.460 60.565 58.100 0.010 0.000 1.163 71 Y CB -0.470 37.995 38.460 0.008 0.000 0.988 71 Y HN 0.416 nan 8.280 nan 0.000 0.518 72 G N 0.097 108.950 108.800 0.088 0.000 2.507 72 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.221 72 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.221 72 G C 0.453 175.285 174.900 -0.114 0.000 1.119 72 G CA 1.077 46.176 45.100 -0.002 0.000 0.751 72 G HN 0.200 nan 8.290 nan 0.000 0.574 73 V N 1.077 120.914 119.914 -0.127 0.000 2.583 73 V HA 0.385 4.505 4.120 -0.000 0.000 0.287 73 V C -0.074 175.908 176.094 -0.186 0.000 1.051 73 V CA -0.403 61.796 62.300 -0.168 0.000 1.010 73 V CB 1.414 33.132 31.823 -0.175 0.000 0.988 73 V HN 0.138 nan 8.190 nan 0.000 0.478 74 K N 2.049 122.347 120.400 -0.170 0.000 2.385 74 K HA 0.592 4.912 4.320 -0.000 0.000 0.248 74 K C -0.712 175.819 176.600 -0.115 0.000 0.955 74 K CA -0.600 55.597 56.287 -0.150 0.000 0.816 74 K CB 2.269 34.683 32.500 -0.144 0.000 1.250 74 K HN 0.553 nan 8.250 nan 0.000 0.434 75 S N 1.263 116.909 115.700 -0.090 0.000 2.437 75 S HA 0.377 4.847 4.470 -0.000 0.000 0.305 75 S C -0.858 173.709 174.600 -0.055 0.000 1.109 75 S CA -0.449 57.713 58.200 -0.064 0.000 1.099 75 S CB 0.540 63.713 63.200 -0.046 0.000 1.004 75 S HN 0.372 nan 8.310 nan 0.000 0.475 76 E N 2.227 122.397 120.200 -0.049 0.000 2.410 76 E HA 0.449 4.799 4.350 -0.000 0.000 0.269 76 E C -1.310 175.271 176.600 -0.031 0.000 0.937 76 E CA -0.811 55.565 56.400 -0.041 0.000 0.793 76 E CB 1.853 31.526 29.700 -0.046 0.000 1.314 76 E HN 0.407 nan 8.360 nan 0.000 0.447 77 K N 1.189 121.573 120.400 -0.026 0.000 2.483 77 K HA 0.480 4.800 4.320 -0.000 0.000 0.256 77 K C -1.199 175.390 176.600 -0.018 0.000 0.961 77 K CA -0.246 56.030 56.287 -0.019 0.000 0.873 77 K CB 0.578 33.069 32.500 -0.016 0.000 1.107 77 K HN 0.263 nan 8.250 nan 0.000 0.432 78 I N 4.014 124.574 120.570 -0.017 0.000 2.382 78 I HA 0.204 4.374 4.170 -0.000 0.000 0.286 78 I C -0.312 175.798 176.117 -0.012 0.000 1.002 78 I CA -0.048 61.243 61.300 -0.016 0.000 1.135 78 I CB 1.703 39.692 38.000 -0.018 0.000 1.288 78 I HN 0.752 nan 8.210 nan 0.000 0.448 79 D N 4.430 124.824 120.400 -0.010 0.000 3.059 79 D HA -0.282 4.358 4.640 -0.000 0.000 0.220 79 D C 0.164 176.460 176.300 -0.007 0.000 1.169 79 D CA 0.842 54.838 54.000 -0.008 0.000 0.902 79 D CB -0.877 39.919 40.800 -0.007 0.000 1.116 79 D HN 0.883 nan 8.370 nan 0.000 0.417 80 N N 0.137 118.832 118.700 -0.008 0.000 2.814 80 N HA -0.186 4.554 4.740 -0.000 0.000 0.247 80 N C -1.011 174.496 175.510 -0.005 0.000 1.089 80 N CA 1.187 54.233 53.050 -0.006 0.000 0.682 80 N CB -0.510 37.974 38.487 -0.005 0.000 0.970 80 N HN 0.464 nan 8.380 nan 0.000 0.554 81 E N 0.224 120.420 120.200 -0.007 0.000 2.314 81 E HA 0.313 4.663 4.350 -0.000 0.000 0.272 81 E C -0.910 175.686 176.600 -0.007 0.000 0.884 81 E CA -0.634 55.763 56.400 -0.005 0.000 0.753 81 E CB 1.053 30.751 29.700 -0.004 0.000 1.213 81 E HN 0.043 nan 8.360 nan 0.000 0.432 82 E N 1.768 121.966 120.200 -0.003 0.000 2.265 82 E HA 0.191 4.541 4.350 -0.000 0.000 0.272 82 E C -0.479 176.117 176.600 -0.007 0.000 1.067 82 E CA -0.066 56.331 56.400 -0.004 0.000 0.900 82 E CB 0.570 30.272 29.700 0.003 0.000 1.017 82 E HN 0.349 nan 8.360 nan 0.000 0.431 83 V N 0.859 120.762 119.914 -0.019 0.000 3.001 83 V HA 0.654 4.774 4.120 -0.000 0.000 0.314 83 V C -0.597 175.465 176.094 -0.054 0.000 1.099 83 V CA -1.171 61.110 62.300 -0.031 0.000 0.989 83 V CB 1.874 33.678 31.823 -0.033 0.000 1.040 83 V HN 0.306 nan 8.190 nan 0.000 0.434 84 L N 3.100 124.274 121.223 -0.082 0.000 2.362 84 L HA 0.661 5.001 4.340 -0.000 0.000 0.271 84 L C -0.520 176.255 176.870 -0.157 0.000 1.002 84 L CA -0.257 54.501 54.840 -0.137 0.000 0.818 84 L CB 1.865 43.798 42.059 -0.211 0.000 1.298 84 L HN 0.594 nan 8.230 nan 0.000 0.420 85 I N 4.928 125.403 120.570 -0.158 0.000 2.420 85 I HA 0.485 4.655 4.170 -0.000 0.000 0.282 85 I C -0.301 175.717 176.117 -0.163 0.000 1.019 85 I CA -0.239 60.975 61.300 -0.143 0.000 1.130 85 I CB 0.938 38.872 38.000 -0.110 0.000 1.262 85 I HN 0.578 nan 8.210 nan 0.000 0.454 86 M N 4.247 123.741 119.600 -0.176 0.000 2.691 86 M HA 0.641 5.121 4.480 -0.000 0.000 0.293 86 M C -0.608 175.631 176.300 -0.101 0.000 1.259 86 M CA -0.498 54.709 55.300 -0.154 0.000 0.827 86 M CB 2.036 34.504 32.600 -0.220 0.000 1.753 86 M HN 0.409 nan 8.290 nan 0.000 0.465 87 S N -0.319 115.344 115.700 -0.061 0.000 2.652 87 S HA 0.238 4.708 4.470 -0.000 0.000 0.270 87 S C 0.730 175.321 174.600 -0.016 0.000 1.243 87 S CA -0.063 58.120 58.200 -0.028 0.000 0.999 87 S CB 1.481 64.679 63.200 -0.003 0.000 0.973 87 S HN 0.880 nan 8.310 nan 0.000 0.544 88 E N 1.107 121.308 120.200 0.001 0.000 2.171 88 E HA -0.176 4.174 4.350 -0.000 0.000 0.197 88 E C 1.704 178.318 176.600 0.024 0.000 0.997 88 E CA 1.532 57.940 56.400 0.013 0.000 0.810 88 E CB -0.384 29.327 29.700 0.018 0.000 0.738 88 E HN 0.792 nan 8.360 nan 0.000 0.467 89 S N 0.987 116.702 115.700 0.024 0.000 2.420 89 S HA -0.172 4.298 4.470 -0.000 0.000 0.237 89 S C 1.252 175.877 174.600 0.042 0.000 1.023 89 S CA 1.349 59.568 58.200 0.031 0.000 0.991 89 S CB -0.119 63.099 63.200 0.031 0.000 0.792 89 S HN 0.343 nan 8.310 nan 0.000 0.488 90 D N 0.541 120.965 120.400 0.040 0.000 2.346 90 D HA 0.195 4.835 4.640 -0.000 0.000 0.206 90 D C 0.385 176.754 176.300 0.115 0.000 1.001 90 D CA 0.218 54.258 54.000 0.067 0.000 0.871 90 D CB 0.141 40.962 40.800 0.035 0.000 0.943 90 D HN 0.378 nan 8.370 nan 0.000 0.518 91 I N 1.878 122.502 120.570 0.089 0.000 2.396 91 I HA 0.044 4.214 4.170 -0.000 0.000 0.289 91 I C 1.441 177.611 176.117 0.089 0.000 1.056 91 I CA -0.166 61.205 61.300 0.118 0.000 1.365 91 I CB 1.374 39.423 38.000 0.083 0.000 1.407 91 I HN -0.222 nan 8.210 nan 0.000 0.509 92 L N 6.023 127.302 121.223 0.093 0.000 2.316 92 L HA 0.432 4.772 4.340 -0.000 0.000 0.207 92 L C 0.843 177.737 176.870 0.040 0.000 1.070 92 L CA 0.278 55.152 54.840 0.057 0.000 0.820 92 L CB -0.089 41.998 42.059 0.045 0.000 0.992 92 L HN 0.736 nan 8.230 nan 0.000 0.466 93 A N -0.299 122.546 122.820 0.041 0.000 2.581 93 A HA 0.741 5.061 4.320 -0.000 0.000 0.290 93 A C -1.589 176.014 177.584 0.031 0.000 1.119 93 A CA -0.444 51.609 52.037 0.028 0.000 0.670 93 A CB 1.283 20.291 19.000 0.014 0.000 1.280 93 A HN -0.015 nan 8.150 nan 0.000 0.425 94 I N 0.689 121.272 120.570 0.023 0.000 2.465 94 I HA 0.425 4.595 4.170 -0.000 0.000 0.291 94 I C -0.792 175.333 176.117 0.013 0.000 1.014 94 I CA -1.044 60.270 61.300 0.022 0.000 1.093 94 I CB 2.106 40.119 38.000 0.022 0.000 1.267 94 I HN 0.326 nan 8.210 nan 0.000 0.431 95 V N 6.278 126.198 119.914 0.011 0.000 2.408 95 V HA 0.285 4.405 4.120 -0.000 0.000 0.267 95 V C 0.170 176.268 176.094 0.007 0.000 1.047 95 V CA -0.167 62.136 62.300 0.005 0.000 0.937 95 V CB 0.530 32.353 31.823 0.000 0.000 0.999 95 V HN 0.803 nan 8.190 nan 0.000 0.472 96 E N 3.294 123.497 120.200 0.005 0.000 2.698 96 E HA 0.844 5.194 4.350 -0.000 0.000 0.185 96 E C 0.361 176.963 176.600 0.003 0.000 0.702 96 E CA -0.466 55.937 56.400 0.005 0.000 1.104 96 E CB 0.699 30.402 29.700 0.006 0.000 1.831 96 E HN 0.903 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