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_Q 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 1.692 120.386 118.700 -0.010 0.000 2.538 2 N HA 0.822 5.562 4.740 0.000 0.000 0.292 2 N C -1.028 174.472 175.510 -0.015 0.000 1.262 2 N CA -0.311 52.732 53.050 -0.012 0.000 0.976 2 N CB 1.339 39.820 38.487 -0.010 0.000 1.161 2 N HN 0.716 nan 8.380 nan 0.000 0.598 3 I N -2.121 118.438 120.570 -0.018 0.000 2.603 3 I HA 0.488 4.658 4.170 0.000 0.000 0.300 3 I C -0.026 176.077 176.117 -0.024 0.000 1.017 3 I CA -0.862 60.424 61.300 -0.024 0.000 1.098 3 I CB 1.461 39.443 38.000 -0.030 0.000 1.279 3 I HN 0.554 nan 8.210 nan 0.000 0.437 4 R N 5.065 125.548 120.500 -0.028 0.000 2.407 4 R HA 0.557 4.897 4.340 0.000 0.000 0.298 4 R C -2.637 173.638 176.300 -0.042 0.000 1.166 4 R CA -1.558 54.526 56.100 -0.028 0.000 1.006 4 R CB 0.669 30.956 30.300 -0.021 0.000 1.145 4 R HN 0.519 nan 8.270 nan 0.000 0.538 5 P HA 0.007 nan 4.420 nan 0.000 0.269 5 P C -0.641 176.605 177.300 -0.090 0.000 1.209 5 P CA -0.334 62.725 63.100 -0.068 0.000 0.776 5 P CB 0.840 32.505 31.700 -0.058 0.000 0.876 6 L N 5.014 126.141 121.223 -0.160 0.000 2.352 6 L HA 0.146 4.486 4.340 0.000 0.000 0.272 6 L C -0.039 176.526 176.870 -0.507 0.000 1.109 6 L CA -0.185 54.475 54.840 -0.300 0.000 0.952 6 L CB -1.735 40.110 42.059 -0.357 0.000 1.314 6 L HN 0.788 nan 8.230 nan 0.000 0.427 7 H N 1.565 120.629 119.070 -0.011 0.000 2.777 7 H HA -0.265 4.291 4.556 0.000 0.000 0.264 7 H C 0.629 175.951 175.328 -0.009 0.000 0.715 7 H CA 0.920 56.963 56.048 -0.008 0.000 0.840 7 H CB -1.083 28.676 29.762 -0.006 0.000 1.430 7 H HN 0.859 nan 8.280 nan 0.000 0.269 8 D N -0.313 120.166 120.400 0.131 0.000 2.136 8 D HA -0.254 4.386 4.640 0.000 0.000 0.181 8 D C -0.095 176.219 176.300 0.023 0.000 1.459 8 D CA 1.529 55.580 54.000 0.085 0.000 1.512 8 D CB -0.546 40.336 40.800 0.137 0.000 1.370 8 D HN 0.828 nan 8.370 nan 0.000 0.544 9 R N 0.267 120.757 120.500 -0.017 0.000 2.543 9 R HA 0.559 4.899 4.340 0.000 0.000 0.277 9 R C -0.289 175.984 176.300 -0.044 0.000 1.074 9 R CA -0.213 55.858 56.100 -0.048 0.000 1.076 9 R CB 1.175 31.424 30.300 -0.085 0.000 0.993 9 R HN 0.169 nan 8.270 nan 0.000 0.459 10 V N 4.300 124.180 119.914 -0.056 0.000 2.588 10 V HA 0.446 4.566 4.120 0.000 0.000 0.304 10 V C 0.415 176.464 176.094 -0.076 0.000 1.042 10 V CA -0.762 61.506 62.300 -0.053 0.000 0.877 10 V CB 2.182 33.979 31.823 -0.043 0.000 0.996 10 V HN 0.566 nan 8.190 nan 0.000 0.425 11 I N 5.379 125.913 120.570 -0.061 0.000 2.312 11 I HA 0.527 4.697 4.170 0.000 0.000 0.290 11 I C -0.115 175.968 176.117 -0.057 0.000 1.008 11 I CA -0.421 60.839 61.300 -0.067 0.000 1.226 11 I CB 1.497 39.465 38.000 -0.052 0.000 1.371 11 I HN 0.607 nan 8.210 nan 0.000 0.468 12 V N 4.058 123.926 119.914 -0.078 0.000 3.074 12 V HA 0.699 4.819 4.120 0.000 0.000 0.314 12 V C -0.811 175.265 176.094 -0.029 0.000 1.117 12 V CA -0.868 61.404 62.300 -0.047 0.000 1.014 12 V CB 2.064 33.852 31.823 -0.058 0.000 1.057 12 V HN 0.775 nan 8.190 nan 0.000 0.438 13 K N 1.841 122.252 120.400 0.018 0.000 2.324 13 K HA 0.632 4.952 4.320 0.000 0.000 0.253 13 K C -0.541 176.110 176.600 0.084 0.000 0.932 13 K CA -0.878 55.429 56.287 0.033 0.000 0.799 13 K CB 2.684 35.196 32.500 0.021 0.000 1.154 13 K HN 0.813 nan 8.250 nan 0.000 0.425 14 R N 1.860 122.417 120.500 0.095 0.000 2.726 14 R HA 0.205 4.545 4.340 0.000 0.000 0.272 14 R C -0.175 176.170 176.300 0.075 0.000 1.097 14 R CA -0.034 56.145 56.100 0.132 0.000 1.198 14 R CB 0.799 31.178 30.300 0.132 0.000 1.114 14 R HN 0.673 nan 8.270 nan 0.000 0.550 15 K N 0.707 121.142 120.400 0.057 0.000 2.296 15 K HA 0.223 4.543 4.320 0.000 0.000 0.243 15 K C -0.755 175.853 176.600 0.013 0.000 1.082 15 K CA -0.892 55.410 56.287 0.026 0.000 0.929 15 K CB 0.485 32.994 32.500 0.014 0.000 1.353 15 K HN 0.411 nan 8.250 nan 0.000 0.536 16 E N 2.038 122.239 120.200 0.003 0.000 2.265 16 E HA 0.055 4.405 4.350 0.000 0.000 0.272 16 E C -0.597 175.999 176.600 -0.006 0.000 1.067 16 E CA -0.015 56.385 56.400 0.000 0.000 0.900 16 E CB 0.453 30.152 29.700 -0.001 0.000 1.017 16 E HN 0.206 nan 8.360 nan 0.000 0.431 17 V N 4.991 124.905 119.914 -0.001 0.000 2.416 17 V HA -0.112 4.008 4.120 0.000 0.000 0.260 17 V C 0.788 176.878 176.094 -0.007 0.000 1.018 17 V CA 0.606 62.903 62.300 -0.004 0.000 1.120 17 V CB -1.327 30.497 31.823 0.002 0.000 1.081 17 V HN 0.773 nan 8.190 nan 0.000 0.474 18 E N 2.170 122.363 120.200 -0.012 0.000 2.291 18 E HA -0.168 4.182 4.350 0.000 0.000 0.181 18 E C 0.343 176.938 176.600 -0.010 0.000 1.480 18 E CA 0.379 56.771 56.400 -0.012 0.000 0.674 18 E CB -0.721 28.973 29.700 -0.010 0.000 1.108 18 E HN 0.841 nan 8.360 nan 0.000 0.357 19 T N 2.073 116.621 114.554 -0.011 0.000 2.822 19 T HA -0.022 4.328 4.350 0.000 0.000 0.288 19 T C 0.568 175.263 174.700 -0.007 0.000 0.991 19 T CA 0.130 62.225 62.100 -0.008 0.000 1.176 19 T CB 0.326 69.189 68.868 -0.008 0.000 0.951 19 T HN 0.108 nan 8.240 nan 0.000 0.526 20 K N 3.192 123.588 120.400 -0.005 0.000 2.054 20 K HA 0.141 4.461 4.320 0.000 0.000 0.242 20 K C 1.033 177.630 176.600 -0.005 0.000 1.157 20 K CA -0.130 56.154 56.287 -0.005 0.000 1.079 20 K CB -0.170 32.328 32.500 -0.004 0.000 1.331 20 K HN 0.721 nan 8.250 nan 0.000 0.317 21 S N -0.379 115.317 115.700 -0.006 0.000 2.597 21 S HA 0.184 4.654 4.470 0.000 0.000 0.275 21 S C 0.746 175.343 174.600 -0.006 0.000 1.040 21 S CA -0.178 58.018 58.200 -0.006 0.000 1.187 21 S CB -0.036 63.160 63.200 -0.006 0.000 0.988 21 S HN 0.347 nan 8.310 nan 0.000 0.490 22 A N 1.504 124.320 122.820 -0.008 0.000 2.555 22 A HA 0.496 4.816 4.320 0.000 0.000 0.233 22 A C 1.693 179.273 177.584 -0.007 0.000 1.060 22 A CA 0.856 52.888 52.037 -0.008 0.000 0.759 22 A CB -1.166 17.827 19.000 -0.010 0.000 0.995 22 A HN 1.960 nan 8.150 nan 0.000 0.506 23 G N 0.091 108.887 108.800 -0.007 0.000 2.205 23 G HA2 0.129 4.089 3.960 0.000 0.000 0.261 23 G HA3 0.129 4.089 3.960 0.000 0.000 0.261 23 G C 1.507 176.404 174.900 -0.005 0.000 0.980 23 G CA 1.127 46.224 45.100 -0.006 0.000 0.632 23 G HN 2.995 nan 8.290 nan 0.000 0.533 24 G N -0.444 108.353 108.800 -0.005 0.000 2.344 24 G HA2 -0.089 3.871 3.960 0.000 0.000 0.215 24 G HA3 -0.089 3.871 3.960 0.000 0.000 0.215 24 G C 0.926 175.824 174.900 -0.004 0.000 1.293 24 G CA 0.313 45.411 45.100 -0.004 0.000 1.305 24 G HN 0.914 nan 8.290 nan 0.000 0.484 25 I N 2.066 122.634 120.570 -0.003 0.000 2.852 25 I HA 0.132 4.302 4.170 0.000 0.000 0.264 25 I C 1.111 177.227 176.117 -0.003 0.000 1.179 25 I CA 0.272 61.571 61.300 -0.003 0.000 1.480 25 I CB 0.098 38.097 38.000 -0.002 0.000 1.111 25 I HN 0.127 nan 8.210 nan 0.000 0.441 26 V N 3.061 122.973 119.914 -0.003 0.000 2.540 26 V HA -0.118 4.002 4.120 0.000 0.000 0.297 26 V C 0.574 176.666 176.094 -0.004 0.000 1.024 26 V CA 0.048 62.346 62.300 -0.003 0.000 1.105 26 V CB 0.791 32.612 31.823 -0.003 0.000 0.938 26 V HN 0.192 nan 8.190 nan 0.000 0.482 27 L N 5.192 126.413 121.223 -0.003 0.000 2.873 27 L HA 0.133 4.473 4.340 0.000 0.000 0.236 27 L C 1.407 178.275 176.870 -0.003 0.000 1.375 27 L CA 0.561 55.399 54.840 -0.003 0.000 1.239 27 L CB -0.370 41.688 42.059 -0.002 0.000 1.603 27 L HN 0.919 nan 8.230 nan 0.000 0.430 28 T N 0.213 114.764 114.554 -0.004 0.000 2.397 28 T HA -0.013 4.337 4.350 0.000 0.000 0.222 28 T C 1.033 175.731 174.700 -0.004 0.000 1.150 28 T CA 0.280 62.378 62.100 -0.004 0.000 2.243 28 T CB -0.688 68.177 68.868 -0.006 0.000 1.078 28 T HN 0.616 nan 8.240 nan 0.000 0.436 29 G N 4.284 113.082 108.800 -0.003 0.000 2.554 29 G HA2 0.279 4.239 3.960 0.000 0.000 0.238 29 G HA3 0.279 4.239 3.960 0.000 0.000 0.238 29 G C 0.210 175.108 174.900 -0.003 0.000 1.259 29 G CA -0.647 44.451 45.100 -0.002 0.000 0.843 29 G HN 0.815 nan 8.290 nan 0.000 0.582 30 S N 0.037 115.735 115.700 -0.002 0.000 2.673 30 S HA 0.210 4.680 4.470 0.000 0.000 0.308 30 S C 1.254 175.853 174.600 -0.002 0.000 1.246 30 S CA 0.262 58.461 58.200 -0.002 0.000 1.077 30 S CB 0.306 63.505 63.200 -0.001 0.000 0.814 30 S HN 1.006 nan 8.310 nan 0.000 0.503 31 A N 4.310 127.128 122.820 -0.002 0.000 2.462 31 A HA 0.613 4.933 4.320 0.000 0.000 0.261 31 A C 1.025 178.608 177.584 -0.001 0.000 1.323 31 A CA 0.316 52.352 52.037 -0.002 0.000 0.913 31 A CB -0.804 18.194 19.000 -0.003 0.000 1.028 31 A HN 1.943 nan 8.150 nan 0.000 0.511 32 A N -1.969 120.851 122.820 0.000 0.000 2.815 32 A HA 0.204 4.524 4.320 0.000 0.000 0.292 32 A C 0.518 178.103 177.584 0.002 0.000 1.457 32 A CA 1.005 53.043 52.037 0.002 0.000 0.735 32 A CB -1.923 17.079 19.000 0.003 0.000 1.056 32 A HN 2.262 nan 8.150 nan 0.000 0.474 33 A N -0.919 121.901 122.820 -0.000 0.000 2.483 33 A HA 0.955 5.275 4.320 0.000 0.000 0.286 33 A C -0.075 177.507 177.584 -0.003 0.000 1.207 33 A CA 0.145 52.181 52.037 -0.003 0.000 0.764 33 A CB 1.045 20.041 19.000 -0.008 0.000 1.341 33 A HN 0.972 nan 8.150 nan 0.000 0.428 34 K N -0.810 119.586 120.400 -0.007 0.000 2.158 34 K HA 0.762 5.082 4.320 0.000 0.000 0.243 34 K C -0.304 176.278 176.600 -0.029 0.000 1.079 34 K CA -0.117 56.165 56.287 -0.007 0.000 0.920 34 K CB 1.704 34.209 32.500 0.009 0.000 1.400 34 K HN 0.797 nan 8.250 nan 0.000 0.561 35 S N -1.389 114.288 115.700 -0.039 0.000 2.568 35 S HA 0.420 4.890 4.470 0.000 0.000 0.293 35 S C -0.100 174.386 174.600 -0.189 0.000 1.089 35 S CA -0.313 57.836 58.200 -0.085 0.000 0.945 35 S CB 1.174 64.341 63.200 -0.054 0.000 1.077 35 S HN 0.640 nan 8.310 nan 0.000 0.485 36 T N 0.942 115.314 114.554 -0.303 0.000 3.023 36 T HA 0.385 4.735 4.350 0.000 0.000 0.253 36 T C 0.534 174.795 174.700 -0.731 0.000 1.038 36 T CA -0.201 61.500 62.100 -0.665 0.000 0.962 36 T CB -0.012 68.568 68.868 -0.480 0.000 1.018 36 T HN 0.437 nan 8.240 nan 0.000 0.521 37 R N 0.979 121.289 120.500 -0.316 0.000 2.500 37 R HA 0.730 5.070 4.340 0.000 0.000 0.275 37 R C 0.402 176.702 176.300 -0.000 0.000 1.051 37 R CA 0.349 56.361 56.100 -0.147 0.000 1.088 37 R CB 1.123 31.378 30.300 -0.074 0.000 1.063 37 R HN 0.444 nan 8.270 nan 0.000 0.511 38 G N 0.158 109.019 108.800 0.101 0.000 2.601 38 G HA2 0.262 4.222 3.960 0.000 0.000 0.291 38 G HA3 0.262 4.222 3.960 0.000 0.000 0.291 38 G C -1.666 173.304 174.900 0.118 0.000 1.456 38 G CA -0.647 44.557 45.100 0.173 0.000 0.804 38 G HN 0.461 nan 8.290 nan 0.000 0.499 39 E N 0.171 120.421 120.200 0.084 0.000 2.156 39 E HA 0.498 4.848 4.350 0.000 0.000 0.279 39 E C -0.233 176.391 176.600 0.040 0.000 0.965 39 E CA -0.593 55.838 56.400 0.052 0.000 0.789 39 E CB 1.759 31.479 29.700 0.034 0.000 1.098 39 E HN 0.253 nan 8.360 nan 0.000 0.397 40 V N 6.731 126.664 119.914 0.033 0.000 2.470 40 V HA 0.014 4.134 4.120 0.000 0.000 0.276 40 V C 1.017 177.115 176.094 0.007 0.000 1.040 40 V CA 0.363 62.672 62.300 0.016 0.000 1.008 40 V CB 0.674 32.508 31.823 0.017 0.000 0.990 40 V HN 0.750 nan 8.190 nan 0.000 0.477 41 L N 3.797 125.019 121.223 -0.003 0.000 2.445 41 L HA 0.602 4.942 4.340 0.000 0.000 0.207 41 L C 0.915 177.780 176.870 -0.008 0.000 1.053 41 L CA 0.668 55.505 54.840 -0.005 0.000 0.841 41 L CB -0.025 42.028 42.059 -0.009 0.000 1.074 41 L HN 0.690 nan 8.230 nan 0.000 0.479 42 A N -0.171 122.640 122.820 -0.015 0.000 2.539 42 A HA 0.768 5.088 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 -0.415 51.613 52.037 -0.015 0.000 0.700 42 A CB 2.004 20.992 19.000 -0.020 0.000 1.296 42 A HN -0.171 nan 8.150 nan 0.000 0.405 43 V N 0.464 120.372 119.914 -0.011 0.000 2.789 43 V HA 0.741 4.861 4.120 0.000 0.000 0.311 43 V C 0.767 176.860 176.094 -0.003 0.000 1.073 43 V CA -0.149 62.148 62.300 -0.006 0.000 0.921 43 V CB 2.030 33.854 31.823 0.002 0.000 1.009 43 V HN 1.350 nan 8.190 nan 0.000 0.426 44 G N 1.397 110.199 108.800 0.002 0.000 2.451 44 G HA2 0.297 4.257 3.960 0.000 0.000 0.303 44 G HA3 0.297 4.257 3.960 0.000 0.000 0.303 44 G C 0.693 175.618 174.900 0.042 0.000 1.166 44 G CA -0.475 44.636 45.100 0.017 0.000 0.884 44 G HN 0.674 nan 8.290 nan 0.000 0.514 45 N N 0.488 119.225 118.700 0.062 0.000 2.073 45 N HA -0.114 4.626 4.740 0.000 0.000 0.199 45 N C 1.172 176.712 175.510 0.050 0.000 1.023 45 N CA 1.973 55.056 53.050 0.055 0.000 0.880 45 N CB -0.323 38.203 38.487 0.065 0.000 1.052 45 N HN 1.117 nan 8.380 nan 0.000 0.449 46 G N -0.912 107.935 108.800 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 -1.127 173.804 174.900 0.051 0.000 1.534 46 G CA -0.851 44.282 45.100 0.056 0.000 0.982 46 G HN 0.228 nan 8.290 nan 0.000 0.672 47 R N -0.014 120.511 120.500 0.042 0.000 2.500 47 R HA 0.064 4.404 4.340 0.000 0.000 0.281 47 R C 0.917 177.184 176.300 -0.054 0.000 0.953 47 R CA 0.415 56.525 56.100 0.017 0.000 1.108 47 R CB -0.012 30.300 30.300 0.020 0.000 0.901 47 R HN 0.452 nan 8.270 nan 0.000 0.410 48 I N 4.430 124.922 120.570 -0.130 0.000 3.783 48 I HA -0.030 4.140 4.170 0.000 0.000 0.310 48 I C 0.954 177.018 176.117 -0.088 0.000 1.274 48 I CA -0.182 61.023 61.300 -0.159 0.000 1.294 48 I CB 0.074 37.892 38.000 -0.304 0.000 1.051 48 I HN 0.507 nan 8.210 nan 0.000 0.435 49 L N 2.007 123.197 121.223 -0.056 0.000 2.586 49 L HA -0.204 4.136 4.340 0.000 0.000 0.307 49 L C 1.180 178.035 176.870 -0.026 0.000 1.274 49 L CA 1.047 55.869 54.840 -0.030 0.000 0.857 49 L CB -0.016 42.036 42.059 -0.011 0.000 1.099 49 L HN 0.400 nan 8.230 nan 0.000 0.525 50 E N 1.691 121.879 120.200 -0.019 0.000 2.637 50 E HA -0.364 3.986 4.350 0.000 0.000 0.265 50 E C 0.831 177.420 176.600 -0.019 0.000 1.073 50 E CA 0.654 57.045 56.400 -0.015 0.000 0.778 50 E CB -0.582 29.112 29.700 -0.011 0.000 1.362 50 E HN 0.912 nan 8.360 nan 0.000 0.413 51 N N -1.314 117.371 118.700 -0.026 0.000 3.348 51 N HA -0.286 4.454 4.740 0.000 0.000 0.192 51 N C 0.456 175.949 175.510 -0.028 0.000 0.298 51 N CA 2.864 55.898 53.050 -0.027 0.000 2.113 51 N CB -1.626 36.850 38.487 -0.019 0.000 1.347 51 N HN 0.587 nan 8.380 nan 0.000 0.389 52 G N 1.096 109.884 108.800 -0.020 0.000 2.101 52 G HA2 0.269 4.230 3.960 0.000 0.000 0.262 52 G HA3 0.269 4.230 3.960 0.000 0.000 0.262 52 G C -0.200 174.688 174.900 -0.020 0.000 1.041 52 G CA 1.237 46.327 45.100 -0.018 0.000 1.002 52 G HN 0.927 nan 8.290 nan 0.000 0.403 53 E N -0.398 119.789 120.200 -0.022 0.000 9.214 53 E HA -0.180 4.170 4.350 0.000 0.000 0.465 53 E C -0.508 176.073 176.600 -0.031 0.000 1.407 53 E CA 0.938 57.325 56.400 -0.022 0.000 2.446 53 E CB -0.591 29.100 29.700 -0.015 0.000 1.031 53 E HN 0.713 nan 8.360 nan 0.000 0.329 54 V N 1.531 121.428 119.914 -0.029 0.000 2.462 54 V HA 0.279 4.399 4.120 0.000 0.000 0.288 54 V C -0.254 175.828 176.094 -0.019 0.000 1.020 54 V CA -0.748 61.530 62.300 -0.037 0.000 0.857 54 V CB 1.350 33.144 31.823 -0.049 0.000 1.013 54 V HN 0.550 nan 8.190 nan 0.000 0.431 55 K N 5.508 125.900 120.400 -0.015 0.000 2.322 55 K HA 0.467 4.787 4.320 0.000 0.000 0.283 55 K C -2.631 173.971 176.600 0.004 0.000 1.042 55 K CA -1.357 54.928 56.287 -0.004 0.000 0.958 55 K CB 1.324 33.823 32.500 -0.002 0.000 0.984 55 K HN 0.301 nan 8.250 nan 0.000 0.473 56 P HA 0.060 nan 4.420 nan 0.000 0.271 56 P C -0.246 177.062 177.300 0.014 0.000 1.244 56 P CA -0.286 62.821 63.100 0.012 0.000 0.793 56 P CB 0.577 32.283 31.700 0.009 0.000 0.984 57 L N 0.836 122.069 121.223 0.017 0.000 2.343 57 L HA 0.239 4.579 4.340 0.000 0.000 0.275 57 L C 0.998 177.877 176.870 0.014 0.000 1.056 57 L CA -0.209 54.641 54.840 0.017 0.000 0.804 57 L CB 0.371 42.441 42.059 0.018 0.000 1.203 57 L HN 0.222 nan 8.230 nan 0.000 0.440 58 D N 0.126 120.535 120.400 0.015 0.000 2.340 58 D HA 0.022 4.662 4.640 0.000 0.000 0.220 58 D C 0.014 176.324 176.300 0.016 0.000 1.039 58 D CA 0.335 54.344 54.000 0.015 0.000 0.866 58 D CB 0.315 41.124 40.800 0.015 0.000 0.913 58 D HN 0.233 nan 8.370 nan 0.000 0.523 59 V N -0.901 119.023 119.914 0.016 0.000 2.417 59 V HA 0.446 4.566 4.120 0.000 0.000 0.291 59 V C -0.095 176.007 176.094 0.013 0.000 1.024 59 V CA -1.139 61.171 62.300 0.017 0.000 0.861 59 V CB 1.597 33.432 31.823 0.021 0.000 0.985 59 V HN -0.056 nan 8.190 nan 0.000 0.436 60 K N 3.341 123.749 120.400 0.013 0.000 2.090 60 K HA 0.664 4.984 4.320 0.000 0.000 0.249 60 K C -0.540 176.065 176.600 0.009 0.000 0.995 60 K CA -0.805 55.489 56.287 0.010 0.000 0.914 60 K CB 1.759 34.265 32.500 0.009 0.000 1.057 60 K HN 0.469 nan 8.250 nan 0.000 0.462 61 V N 1.604 121.522 119.914 0.007 0.000 2.434 61 V HA 0.165 4.285 4.120 0.000 0.000 0.281 61 V C 1.224 177.322 176.094 0.007 0.000 1.005 61 V CA 1.596 63.899 62.300 0.005 0.000 1.089 61 V CB -0.434 31.391 31.823 0.003 0.000 0.978 61 V HN 1.143 nan 8.190 nan 0.000 0.474 62 G N 3.657 112.463 108.800 0.010 0.000 2.175 62 G HA2 -0.146 3.814 3.960 0.000 0.000 0.182 62 G HA3 -0.146 3.814 3.960 0.000 0.000 0.182 62 G C -0.128 174.781 174.900 0.015 0.000 1.003 62 G CA -0.285 44.822 45.100 0.011 0.000 0.666 62 G HN 0.608 nan 8.290 nan 0.000 0.506 63 D N 0.347 120.758 120.400 0.018 0.000 2.362 63 D HA 0.477 5.117 4.640 0.000 0.000 0.242 63 D C 0.910 177.228 176.300 0.030 0.000 1.132 63 D CA 0.232 54.245 54.000 0.022 0.000 0.907 63 D CB 1.038 41.853 40.800 0.024 0.000 1.195 63 D HN 0.321 nan 8.370 nan 0.000 0.429 64 I N 1.232 121.820 120.570 0.029 0.000 2.331 64 I HA 0.242 4.412 4.170 0.000 0.000 0.292 64 I C 0.069 176.211 176.117 0.041 0.000 0.998 64 I CA -0.748 60.572 61.300 0.034 0.000 1.267 64 I CB 1.261 39.274 38.000 0.022 0.000 1.386 64 I HN 0.002 nan 8.210 nan 0.000 0.476 65 V N 4.196 124.149 119.914 0.065 0.000 2.789 65 V HA 0.611 4.731 4.120 0.000 0.000 0.311 65 V C -0.497 175.639 176.094 0.070 0.000 1.073 65 V CA -0.837 61.512 62.300 0.082 0.000 0.921 65 V CB 1.966 33.863 31.823 0.123 0.000 1.009 65 V HN 0.530 nan 8.190 nan 0.000 0.426 66 I N 5.088 125.674 120.570 0.027 0.000 2.315 66 I HA 0.583 4.753 4.170 0.000 0.000 0.291 66 I C -0.214 175.916 176.117 0.021 0.000 1.006 66 I CA -0.151 61.113 61.300 -0.061 0.000 1.265 66 I CB 0.983 38.944 38.000 -0.064 0.000 1.387 66 I HN 0.809 nan 8.210 nan 0.000 0.475 67 F N 4.598 124.550 119.950 0.003 0.000 2.618 67 F HA 0.500 5.027 4.527 0.000 0.000 0.332 67 F C -0.335 175.468 175.800 0.006 0.000 1.061 67 F CA -1.308 56.695 58.000 0.004 0.000 0.974 67 F CB 0.884 39.886 39.000 0.003 0.000 1.310 67 F HN 0.340 nan 8.300 nan 0.000 0.491 68 N N 1.500 120.402 118.700 0.336 0.000 2.439 68 N HA 0.032 4.772 4.740 0.000 0.000 0.249 68 N C -1.342 174.402 175.510 0.391 0.000 1.003 68 N CA -0.252 52.936 53.050 0.231 0.000 0.942 68 N CB 0.529 39.099 38.487 0.137 0.000 1.115 68 N HN 0.728 nan 8.380 nan 0.000 0.505 69 D N 3.510 124.123 120.400 0.355 0.000 2.470 69 D HA 0.262 4.902 4.640 0.000 0.000 0.226 69 D C 0.119 176.525 176.300 0.177 0.000 1.196 69 D CA 0.054 54.271 54.000 0.361 0.000 0.979 69 D CB 0.213 41.229 40.800 0.360 0.000 1.059 69 D HN 0.725 nan 8.370 nan 0.000 0.515 70 G N 1.753 110.639 108.800 0.142 0.000 3.212 70 G HA2 0.041 4.001 3.960 0.000 0.000 0.188 70 G HA3 0.041 4.001 3.960 0.000 0.000 0.188 70 G C 0.402 175.373 174.900 0.119 0.000 1.254 70 G CA -0.402 44.773 45.100 0.125 0.000 0.957 70 G HN 0.382 nan 8.290 nan 0.000 0.596 71 Y N 0.941 121.254 120.300 0.022 0.000 2.145 71 Y HA -0.015 4.535 4.550 0.000 0.000 0.286 71 Y C 2.743 178.642 175.900 -0.002 0.000 1.145 71 Y CA 2.520 60.626 58.100 0.010 0.000 1.148 71 Y CB -0.473 37.992 38.460 0.008 0.000 0.981 71 Y HN 0.420 nan 8.280 nan 0.000 0.507 72 G N 0.050 108.903 108.800 0.089 0.000 2.507 72 G HA2 -0.225 3.735 3.960 0.000 0.000 0.221 72 G HA3 -0.225 3.735 3.960 0.000 0.000 0.221 72 G C 0.447 175.279 174.900 -0.112 0.000 1.119 72 G CA 1.075 46.175 45.100 0.000 0.000 0.751 72 G HN 0.202 nan 8.290 nan 0.000 0.574 73 V N 1.088 120.926 119.914 -0.126 0.000 2.583 73 V HA 0.387 4.507 4.120 0.000 0.000 0.287 73 V C -0.080 175.904 176.094 -0.184 0.000 1.051 73 V CA -0.438 61.761 62.300 -0.167 0.000 1.010 73 V CB 1.427 33.146 31.823 -0.173 0.000 0.988 73 V HN 0.136 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 0.596 4.916 4.320 0.000 0.000 0.248 74 K C -0.693 175.839 176.600 -0.114 0.000 0.955 74 K CA -0.600 55.597 56.287 -0.149 0.000 0.816 74 K CB 2.265 34.679 32.500 -0.143 0.000 1.250 74 K HN 0.554 nan 8.250 nan 0.000 0.434 75 S N 1.253 116.899 115.700 -0.089 0.000 2.437 75 S HA 0.373 4.843 4.470 0.000 0.000 0.305 75 S C -0.870 173.697 174.600 -0.055 0.000 1.109 75 S CA -0.455 57.707 58.200 -0.064 0.000 1.099 75 S CB 0.536 63.709 63.200 -0.045 0.000 1.004 75 S HN 0.372 nan 8.310 nan 0.000 0.475 76 E N 2.250 122.421 120.200 -0.049 0.000 2.410 76 E HA 0.439 4.789 4.350 0.000 0.000 0.269 76 E C -1.312 175.270 176.600 -0.030 0.000 0.937 76 E CA -0.810 55.566 56.400 -0.041 0.000 0.793 76 E CB 1.877 31.549 29.700 -0.046 0.000 1.314 76 E HN 0.410 nan 8.360 nan 0.000 0.447 77 K N 1.245 121.629 120.400 -0.025 0.000 2.483 77 K HA 0.476 4.796 4.320 0.000 0.000 0.256 77 K C -1.184 175.405 176.600 -0.018 0.000 0.961 77 K CA -0.246 56.030 56.287 -0.019 0.000 0.873 77 K CB 0.551 33.042 32.500 -0.015 0.000 1.107 77 K HN 0.266 nan 8.250 nan 0.000 0.432 78 I N 3.998 124.558 120.570 -0.017 0.000 2.382 78 I HA 0.201 4.371 4.170 0.000 0.000 0.286 78 I C -0.301 175.809 176.117 -0.011 0.000 1.002 78 I CA -0.049 61.242 61.300 -0.015 0.000 1.135 78 I CB 1.704 39.693 38.000 -0.018 0.000 1.288 78 I HN 0.751 nan 8.210 nan 0.000 0.448 79 D N 4.445 124.839 120.400 -0.010 0.000 3.059 79 D HA -0.283 4.357 4.640 0.000 0.000 0.220 79 D C 0.171 176.467 176.300 -0.007 0.000 1.169 79 D CA 0.854 54.849 54.000 -0.008 0.000 0.902 79 D CB -0.868 39.928 40.800 -0.007 0.000 1.116 79 D HN 0.883 nan 8.370 nan 0.000 0.417 80 N N 0.124 118.820 118.700 -0.007 0.000 2.814 80 N HA -0.185 4.555 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 1.178 54.224 53.050 -0.006 0.000 0.682 80 N CB -0.514 37.970 38.487 -0.005 0.000 0.970 80 N HN 0.461 nan 8.380 nan 0.000 0.554 81 E N 0.231 120.427 120.200 -0.006 0.000 2.314 81 E HA 0.315 4.665 4.350 0.000 0.000 0.272 81 E C -0.892 175.704 176.600 -0.007 0.000 0.884 81 E CA -0.630 55.768 56.400 -0.005 0.000 0.753 81 E CB 1.053 30.750 29.700 -0.004 0.000 1.213 81 E HN 0.041 nan 8.360 nan 0.000 0.432 82 E N 1.794 121.993 120.200 -0.003 0.000 2.220 82 E HA 0.188 4.538 4.350 0.000 0.000 0.272 82 E C -0.486 176.111 176.600 -0.006 0.000 1.099 82 E CA -0.072 56.325 56.400 -0.004 0.000 0.907 82 E CB 0.550 30.253 29.700 0.004 0.000 1.022 82 E HN 0.348 nan 8.360 nan 0.000 0.428 83 V N 0.886 120.789 119.914 -0.018 0.000 3.001 83 V HA 0.657 4.777 4.120 0.000 0.000 0.314 83 V C -0.582 175.481 176.094 -0.053 0.000 1.099 83 V CA -1.168 61.114 62.300 -0.030 0.000 0.989 83 V CB 1.882 33.686 31.823 -0.032 0.000 1.040 83 V HN 0.304 nan 8.190 nan 0.000 0.434 84 L N 3.111 124.286 121.223 -0.081 0.000 2.365 84 L HA 0.657 4.997 4.340 0.000 0.000 0.273 84 L C -0.529 176.246 176.870 -0.157 0.000 1.000 84 L CA -0.245 54.514 54.840 -0.135 0.000 0.819 84 L CB 1.879 43.814 42.059 -0.207 0.000 1.284 84 L HN 0.596 nan 8.230 nan 0.000 0.418 85 I N 4.978 125.454 120.570 -0.158 0.000 2.390 85 I HA 0.493 4.663 4.170 0.000 0.000 0.283 85 I C -0.309 175.710 176.117 -0.164 0.000 1.016 85 I CA -0.237 60.977 61.300 -0.144 0.000 1.151 85 I CB 0.930 38.864 38.000 -0.110 0.000 1.293 85 I HN 0.576 nan 8.210 nan 0.000 0.458 86 M N 4.341 123.835 119.600 -0.177 0.000 2.658 86 M HA 0.632 5.112 4.480 0.000 0.000 0.295 86 M C -0.646 175.593 176.300 -0.102 0.000 1.248 86 M CA -0.499 54.708 55.300 -0.155 0.000 0.843 86 M CB 2.059 34.525 32.600 -0.224 0.000 1.749 86 M HN 0.411 nan 8.290 nan 0.000 0.464 87 S N -0.249 115.415 115.700 -0.061 0.000 2.632 87 S HA 0.234 4.704 4.470 0.000 0.000 0.271 87 S C 0.730 175.321 174.600 -0.016 0.000 1.260 87 S CA -0.038 58.145 58.200 -0.028 0.000 1.010 87 S CB 1.455 64.653 63.200 -0.003 0.000 0.965 87 S HN 0.886 nan 8.310 nan 0.000 0.534 88 E N 1.169 121.369 120.200 0.000 0.000 2.171 88 E HA -0.181 4.169 4.350 0.000 0.000 0.197 88 E C 1.672 178.287 176.600 0.024 0.000 0.997 88 E CA 1.540 57.948 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 0.795 nan 8.360 nan 0.000 0.467 89 S N 0.950 116.664 115.700 0.024 0.000 2.420 89 S HA -0.167 4.303 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 1.320 59.538 58.200 0.031 0.000 0.991 89 S CB -0.102 63.116 63.200 0.031 0.000 0.792 89 S HN 0.342 nan 8.310 nan 0.000 0.488 90 D N 0.558 120.982 120.400 0.040 0.000 2.346 90 D HA 0.198 4.838 4.640 0.000 0.000 0.206 90 D C 0.387 176.757 176.300 0.115 0.000 1.001 90 D CA 0.211 54.251 54.000 0.067 0.000 0.871 90 D CB 0.144 40.964 40.800 0.033 0.000 0.943 90 D HN 0.376 nan 8.370 nan 0.000 0.518 91 I N 1.840 122.463 120.570 0.089 0.000 2.416 91 I HA 0.041 4.211 4.170 0.000 0.000 0.288 91 I C 1.440 177.611 176.117 0.090 0.000 1.051 91 I CA -0.157 61.215 61.300 0.120 0.000 1.375 91 I CB 1.389 39.440 38.000 0.084 0.000 1.407 91 I HN -0.222 nan 8.210 nan 0.000 0.516 92 L N 6.009 127.288 121.223 0.093 0.000 2.388 92 L HA 0.440 4.780 4.340 0.000 0.000 0.209 92 L C 0.818 177.712 176.870 0.040 0.000 1.061 92 L CA 0.256 55.130 54.840 0.057 0.000 0.834 92 L CB -0.063 42.023 42.059 0.046 0.000 1.029 92 L HN 0.739 nan 8.230 nan 0.000 0.473 93 A N -0.274 122.571 122.820 0.041 0.000 2.581 93 A HA 0.736 5.056 4.320 0.000 0.000 0.290 93 A C -1.609 175.994 177.584 0.031 0.000 1.119 93 A CA -0.442 51.612 52.037 0.028 0.000 0.670 93 A CB 1.267 20.276 19.000 0.014 0.000 1.280 93 A HN -0.018 nan 8.150 nan 0.000 0.425 94 I N 0.697 121.281 120.570 0.023 0.000 2.465 94 I HA 0.428 4.598 4.170 0.000 0.000 0.291 94 I C -0.794 175.331 176.117 0.013 0.000 1.014 94 I CA -1.047 60.266 61.300 0.022 0.000 1.093 94 I CB 2.107 40.120 38.000 0.022 0.000 1.267 94 I HN 0.330 nan 8.210 nan 0.000 0.431 95 V N 6.277 126.197 119.914 0.011 0.000 2.385 95 V HA 0.290 4.410 4.120 0.000 0.000 0.269 95 V C 0.163 176.261 176.094 0.007 0.000 1.043 95 V CA -0.178 62.125 62.300 0.005 0.000 0.906 95 V CB 0.566 32.389 31.823 -0.000 0.000 0.995 95 V HN 0.801 nan 8.190 nan 0.000 0.467 96 E N 3.261 123.464 120.200 0.005 0.000 2.698 96 E HA 0.845 5.195 4.350 0.000 0.000 0.185 96 E C 0.350 176.952 176.600 0.003 0.000 0.702 96 E CA -0.465 55.938 56.400 0.005 0.000 1.104 96 E CB 0.736 30.439 29.700 0.006 0.000 1.831 96 E HN 0.906 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