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_P 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 1.704 120.398 118.700 -0.010 0.000 2.538 2 N HA 0.819 5.559 4.740 0.000 0.000 0.292 2 N C -1.019 174.482 175.510 -0.015 0.000 1.262 2 N CA -0.308 52.734 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 0.718 nan 8.380 nan 0.000 0.598 3 I N -2.154 118.405 120.570 -0.018 0.000 2.603 3 I HA 0.493 4.663 4.170 0.000 0.000 0.300 3 I C -0.020 176.082 176.117 -0.024 0.000 1.017 3 I CA -0.868 60.418 61.300 -0.024 0.000 1.098 3 I CB 1.447 39.429 38.000 -0.029 0.000 1.279 3 I HN 0.559 nan 8.210 nan 0.000 0.437 4 R N 4.996 125.480 120.500 -0.028 0.000 2.407 4 R HA 0.557 4.897 4.340 0.000 0.000 0.298 4 R C -2.651 173.624 176.300 -0.041 0.000 1.166 4 R CA -1.541 54.543 56.100 -0.027 0.000 1.006 4 R CB 0.729 31.017 30.300 -0.020 0.000 1.145 4 R HN 0.526 nan 8.270 nan 0.000 0.538 5 P HA 0.012 nan 4.420 nan 0.000 0.271 5 P C -0.660 176.588 177.300 -0.087 0.000 1.218 5 P CA -0.341 62.719 63.100 -0.067 0.000 0.780 5 P CB 0.848 32.514 31.700 -0.057 0.000 0.901 6 L N 5.073 126.203 121.223 -0.156 0.000 2.352 6 L HA 0.147 4.487 4.340 0.000 0.000 0.272 6 L C -0.015 176.566 176.870 -0.480 0.000 1.109 6 L CA -0.190 54.475 54.840 -0.291 0.000 0.952 6 L CB -1.672 40.176 42.059 -0.351 0.000 1.314 6 L HN 0.789 nan 8.230 nan 0.000 0.427 7 H N 1.704 120.768 119.070 -0.011 0.000 2.777 7 H HA -0.267 4.289 4.556 0.000 0.000 0.264 7 H C 0.636 175.958 175.328 -0.009 0.000 0.715 7 H CA 0.934 56.977 56.048 -0.009 0.000 0.840 7 H CB -1.039 28.720 29.762 -0.006 0.000 1.430 7 H HN 0.868 nan 8.280 nan 0.000 0.269 8 D N -0.302 120.176 120.400 0.130 0.000 2.235 8 D HA -0.255 4.385 4.640 0.000 0.000 0.173 8 D C -0.104 176.209 176.300 0.022 0.000 1.522 8 D CA 1.539 55.589 54.000 0.084 0.000 1.559 8 D CB -0.546 40.335 40.800 0.134 0.000 1.362 8 D HN 0.827 nan 8.370 nan 0.000 0.511 9 R N 0.279 120.768 120.500 -0.017 0.000 2.543 9 R HA 0.554 4.894 4.340 0.000 0.000 0.277 9 R C -0.310 175.963 176.300 -0.045 0.000 1.074 9 R CA -0.219 55.852 56.100 -0.049 0.000 1.076 9 R CB 1.181 31.431 30.300 -0.084 0.000 0.993 9 R HN 0.167 nan 8.270 nan 0.000 0.459 10 V N 4.474 124.354 119.914 -0.056 0.000 2.588 10 V HA 0.443 4.563 4.120 0.000 0.000 0.304 10 V C 0.433 176.481 176.094 -0.077 0.000 1.042 10 V CA -0.755 61.513 62.300 -0.054 0.000 0.877 10 V CB 2.167 33.964 31.823 -0.044 0.000 0.996 10 V HN 0.566 nan 8.190 nan 0.000 0.425 11 I N 5.454 125.987 120.570 -0.062 0.000 2.312 11 I HA 0.522 4.692 4.170 0.000 0.000 0.290 11 I C -0.103 175.979 176.117 -0.058 0.000 1.008 11 I CA -0.416 60.843 61.300 -0.067 0.000 1.226 11 I CB 1.500 39.469 38.000 -0.052 0.000 1.371 11 I HN 0.601 nan 8.210 nan 0.000 0.468 12 V N 4.082 123.949 119.914 -0.079 0.000 3.074 12 V HA 0.698 4.818 4.120 0.000 0.000 0.314 12 V C -0.809 175.266 176.094 -0.032 0.000 1.117 12 V CA -0.868 61.403 62.300 -0.050 0.000 1.014 12 V CB 2.068 33.853 31.823 -0.063 0.000 1.057 12 V HN 0.781 nan 8.190 nan 0.000 0.438 13 K N 1.868 122.277 120.400 0.015 0.000 2.324 13 K HA 0.630 4.950 4.320 0.000 0.000 0.253 13 K C -0.530 176.119 176.600 0.082 0.000 0.932 13 K CA -0.870 55.435 56.287 0.031 0.000 0.799 13 K CB 2.664 35.176 32.500 0.020 0.000 1.154 13 K HN 0.816 nan 8.250 nan 0.000 0.425 14 R N 1.894 122.450 120.500 0.094 0.000 2.726 14 R HA 0.206 4.546 4.340 0.000 0.000 0.272 14 R C -0.180 176.166 176.300 0.076 0.000 1.097 14 R CA -0.029 56.150 56.100 0.132 0.000 1.198 14 R CB 0.794 31.173 30.300 0.132 0.000 1.114 14 R HN 0.675 nan 8.270 nan 0.000 0.550 15 K N 0.687 121.122 120.400 0.058 0.000 2.296 15 K HA 0.223 4.543 4.320 0.000 0.000 0.243 15 K C -0.765 175.843 176.600 0.013 0.000 1.082 15 K CA -0.894 55.409 56.287 0.027 0.000 0.929 15 K CB 0.492 33.002 32.500 0.015 0.000 1.353 15 K HN 0.414 nan 8.250 nan 0.000 0.536 16 E N 2.036 122.238 120.200 0.004 0.000 2.265 16 E HA 0.052 4.402 4.350 0.000 0.000 0.272 16 E C -0.590 176.007 176.600 -0.005 0.000 1.067 16 E CA -0.002 56.398 56.400 0.000 0.000 0.900 16 E CB 0.426 30.125 29.700 -0.001 0.000 1.017 16 E HN 0.206 nan 8.360 nan 0.000 0.431 17 V N 4.991 124.904 119.914 -0.001 0.000 2.416 17 V HA -0.112 4.008 4.120 0.000 0.000 0.260 17 V C 0.791 176.881 176.094 -0.007 0.000 1.018 17 V CA 0.596 62.893 62.300 -0.004 0.000 1.120 17 V CB -1.319 30.506 31.823 0.002 0.000 1.081 17 V HN 0.772 nan 8.190 nan 0.000 0.474 18 E N 2.182 122.375 120.200 -0.012 0.000 2.291 18 E HA -0.169 4.181 4.350 0.000 0.000 0.181 18 E C 0.341 176.935 176.600 -0.010 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 0.842 nan 8.360 nan 0.000 0.357 19 T N 2.095 116.643 114.554 -0.010 0.000 2.822 19 T HA -0.020 4.330 4.350 0.000 0.000 0.288 19 T C 0.564 175.259 174.700 -0.007 0.000 0.991 19 T CA 0.122 62.218 62.100 -0.008 0.000 1.176 19 T CB 0.324 69.187 68.868 -0.008 0.000 0.951 19 T HN 0.107 nan 8.240 nan 0.000 0.526 20 K N 3.199 123.596 120.400 -0.005 0.000 2.054 20 K HA 0.143 4.463 4.320 0.000 0.000 0.242 20 K C 1.030 177.627 176.600 -0.005 0.000 1.157 20 K CA -0.131 56.153 56.287 -0.005 0.000 1.079 20 K CB -0.168 32.330 32.500 -0.004 0.000 1.331 20 K HN 0.721 nan 8.250 nan 0.000 0.317 21 S N -0.366 115.331 115.700 -0.006 0.000 2.597 21 S HA 0.183 4.653 4.470 0.000 0.000 0.275 21 S C 0.742 175.338 174.600 -0.006 0.000 1.040 21 S CA -0.180 58.017 58.200 -0.006 0.000 1.187 21 S CB -0.039 63.157 63.200 -0.006 0.000 0.988 21 S HN 0.348 nan 8.310 nan 0.000 0.490 22 A N 1.505 124.320 122.820 -0.008 0.000 2.555 22 A HA 0.496 4.816 4.320 0.000 0.000 0.233 22 A C 1.689 179.269 177.584 -0.007 0.000 1.060 22 A CA 0.860 52.892 52.037 -0.008 0.000 0.759 22 A CB -1.162 17.832 19.000 -0.010 0.000 0.995 22 A HN 1.963 nan 8.150 nan 0.000 0.506 23 G N 0.098 108.893 108.800 -0.007 0.000 2.205 23 G HA2 0.132 4.092 3.960 0.000 0.000 0.261 23 G HA3 0.132 4.092 3.960 0.000 0.000 0.261 23 G C 1.502 176.399 174.900 -0.005 0.000 0.980 23 G CA 1.108 46.205 45.100 -0.006 0.000 0.632 23 G HN 2.996 nan 8.290 nan 0.000 0.533 24 G N -0.439 108.358 108.800 -0.005 0.000 2.344 24 G HA2 -0.093 3.867 3.960 0.000 0.000 0.215 24 G HA3 -0.093 3.867 3.960 0.000 0.000 0.215 24 G C 0.929 175.826 174.900 -0.004 0.000 1.293 24 G CA 0.317 45.415 45.100 -0.004 0.000 1.305 24 G HN 0.920 nan 8.290 nan 0.000 0.484 25 I N 2.058 122.626 120.570 -0.003 0.000 2.852 25 I HA 0.137 4.307 4.170 0.000 0.000 0.264 25 I C 1.116 177.231 176.117 -0.003 0.000 1.179 25 I CA 0.258 61.556 61.300 -0.003 0.000 1.480 25 I CB 0.118 38.117 38.000 -0.002 0.000 1.111 25 I HN 0.130 nan 8.210 nan 0.000 0.441 26 V N 3.060 122.972 119.914 -0.003 0.000 2.540 26 V HA -0.120 4.000 4.120 0.000 0.000 0.297 26 V C 0.573 176.664 176.094 -0.003 0.000 1.024 26 V CA 0.061 62.359 62.300 -0.003 0.000 1.105 26 V CB 0.781 32.602 31.823 -0.003 0.000 0.938 26 V HN 0.193 nan 8.190 nan 0.000 0.482 27 L N 5.172 126.393 121.223 -0.003 0.000 2.873 27 L HA 0.135 4.475 4.340 0.000 0.000 0.236 27 L C 1.406 178.274 176.870 -0.003 0.000 1.375 27 L CA 0.555 55.393 54.840 -0.003 0.000 1.239 27 L CB -0.362 41.696 42.059 -0.002 0.000 1.603 27 L HN 0.920 nan 8.230 nan 0.000 0.430 28 T N 0.235 114.787 114.554 -0.004 0.000 2.397 28 T HA -0.022 4.328 4.350 0.000 0.000 0.222 28 T C 1.035 175.732 174.700 -0.004 0.000 1.150 28 T CA 0.291 62.388 62.100 -0.004 0.000 2.243 28 T CB -0.708 68.157 68.868 -0.006 0.000 1.078 28 T HN 0.617 nan 8.240 nan 0.000 0.436 29 G N 4.286 113.084 108.800 -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 0.212 175.110 174.900 -0.003 0.000 1.259 29 G CA -0.637 44.461 45.100 -0.002 0.000 0.843 29 G HN 0.813 nan 8.290 nan 0.000 0.582 30 S N 0.042 115.741 115.700 -0.002 0.000 2.673 30 S HA 0.212 4.682 4.470 0.000 0.000 0.308 30 S C 1.244 175.843 174.600 -0.002 0.000 1.246 30 S CA 0.265 58.464 58.200 -0.002 0.000 1.077 30 S CB 0.311 63.510 63.200 -0.001 0.000 0.814 30 S HN 1.013 nan 8.310 nan 0.000 0.503 31 A N 4.315 127.133 122.820 -0.003 0.000 2.462 31 A HA 0.614 4.934 4.320 0.000 0.000 0.261 31 A C 1.015 178.598 177.584 -0.001 0.000 1.323 31 A CA 0.307 52.343 52.037 -0.002 0.000 0.913 31 A CB -0.817 18.180 19.000 -0.004 0.000 1.028 31 A HN 1.945 nan 8.150 nan 0.000 0.511 32 A N -1.930 120.890 122.820 -0.000 0.000 2.815 32 A HA 0.201 4.521 4.320 0.000 0.000 0.292 32 A C 0.523 178.107 177.584 0.001 0.000 1.457 32 A CA 1.019 53.057 52.037 0.002 0.000 0.735 32 A CB -1.917 17.085 19.000 0.003 0.000 1.056 32 A HN 2.269 nan 8.150 nan 0.000 0.474 33 A N -0.921 121.899 122.820 -0.001 0.000 2.483 33 A HA 0.954 5.274 4.320 0.000 0.000 0.286 33 A C -0.090 177.492 177.584 -0.003 0.000 1.207 33 A CA 0.142 52.177 52.037 -0.003 0.000 0.764 33 A CB 1.055 20.050 19.000 -0.008 0.000 1.341 33 A HN 0.978 nan 8.150 nan 0.000 0.428 34 K N -0.799 119.596 120.400 -0.008 0.000 2.158 34 K HA 0.765 5.085 4.320 0.000 0.000 0.243 34 K C -0.305 176.277 176.600 -0.030 0.000 1.079 34 K CA -0.115 56.167 56.287 -0.008 0.000 0.920 34 K CB 1.717 34.222 32.500 0.008 0.000 1.400 34 K HN 0.802 nan 8.250 nan 0.000 0.561 35 S N -1.398 114.278 115.700 -0.040 0.000 2.568 35 S HA 0.420 4.890 4.470 0.000 0.000 0.293 35 S C -0.105 174.381 174.600 -0.190 0.000 1.089 35 S CA -0.310 57.839 58.200 -0.086 0.000 0.945 35 S CB 1.177 64.345 63.200 -0.054 0.000 1.077 35 S HN 0.642 nan 8.310 nan 0.000 0.485 36 T N 0.905 115.276 114.554 -0.305 0.000 3.023 36 T HA 0.387 4.737 4.350 0.000 0.000 0.253 36 T C 0.528 174.789 174.700 -0.731 0.000 1.038 36 T CA -0.203 61.493 62.100 -0.672 0.000 0.962 36 T CB -0.013 68.564 68.868 -0.485 0.000 1.018 36 T HN 0.438 nan 8.240 nan 0.000 0.521 37 R N 0.946 121.259 120.500 -0.312 0.000 2.500 37 R HA 0.733 5.073 4.340 0.000 0.000 0.275 37 R C 0.398 176.705 176.300 0.012 0.000 1.051 37 R CA 0.320 56.337 56.100 -0.139 0.000 1.088 37 R CB 1.154 31.412 30.300 -0.070 0.000 1.063 37 R HN 0.439 nan 8.270 nan 0.000 0.511 38 G N 0.144 109.012 108.800 0.112 0.000 2.601 38 G HA2 0.260 4.220 3.960 0.000 0.000 0.291 38 G HA3 0.260 4.220 3.960 0.000 0.000 0.291 38 G C -1.653 173.317 174.900 0.117 0.000 1.456 38 G CA -0.644 44.562 45.100 0.177 0.000 0.804 38 G HN 0.462 nan 8.290 nan 0.000 0.499 39 E N 0.165 120.415 120.200 0.082 0.000 2.156 39 E HA 0.489 4.839 4.350 0.000 0.000 0.279 39 E C -0.205 176.418 176.600 0.038 0.000 0.965 39 E CA -0.575 55.855 56.400 0.051 0.000 0.789 39 E CB 1.710 31.430 29.700 0.033 0.000 1.098 39 E HN 0.248 nan 8.360 nan 0.000 0.397 40 V N 6.743 126.675 119.914 0.031 0.000 2.521 40 V HA 0.005 4.125 4.120 0.000 0.000 0.286 40 V C 1.042 177.140 176.094 0.006 0.000 1.034 40 V CA 0.376 62.685 62.300 0.015 0.000 1.045 40 V CB 0.674 32.507 31.823 0.016 0.000 0.974 40 V HN 0.748 nan 8.190 nan 0.000 0.480 41 L N 3.813 125.033 121.223 -0.004 0.000 2.445 41 L HA 0.601 4.941 4.340 0.000 0.000 0.207 41 L C 0.908 177.772 176.870 -0.009 0.000 1.053 41 L CA 0.679 55.515 54.840 -0.006 0.000 0.841 41 L CB -0.041 42.013 42.059 -0.009 0.000 1.074 41 L HN 0.692 nan 8.230 nan 0.000 0.479 42 A N -0.185 122.626 122.820 -0.015 0.000 2.539 42 A HA 0.763 5.083 4.320 0.000 0.000 0.296 42 A C -1.284 176.290 177.584 -0.017 0.000 1.073 42 A CA -0.412 51.616 52.037 -0.015 0.000 0.700 42 A CB 1.992 20.980 19.000 -0.020 0.000 1.296 42 A HN -0.174 nan 8.150 nan 0.000 0.405 43 V N 0.534 120.441 119.914 -0.011 0.000 2.789 43 V HA 0.736 4.856 4.120 0.000 0.000 0.311 43 V C 0.799 176.891 176.094 -0.003 0.000 1.073 43 V CA -0.142 62.155 62.300 -0.006 0.000 0.921 43 V CB 2.018 33.842 31.823 0.002 0.000 1.009 43 V HN 1.356 nan 8.190 nan 0.000 0.426 44 G N 1.480 110.281 108.800 0.002 0.000 2.476 44 G HA2 0.281 4.241 3.960 0.000 0.000 0.286 44 G HA3 0.281 4.241 3.960 0.000 0.000 0.286 44 G C 0.712 175.638 174.900 0.042 0.000 1.177 44 G CA -0.460 44.651 45.100 0.018 0.000 0.870 44 G HN 0.683 nan 8.290 nan 0.000 0.528 45 N N 0.493 119.230 118.700 0.062 0.000 2.049 45 N HA -0.105 4.635 4.740 0.000 0.000 0.198 45 N C 1.173 176.713 175.510 0.049 0.000 1.030 45 N CA 1.943 55.026 53.050 0.054 0.000 0.870 45 N CB -0.329 38.197 38.487 0.064 0.000 1.045 45 N HN 1.111 nan 8.380 nan 0.000 0.434 46 G N -0.880 107.967 108.800 0.078 0.000 2.337 46 G HA2 0.015 3.975 3.960 0.000 0.000 0.310 46 G HA3 0.015 3.975 3.960 0.000 0.000 0.310 46 G C -1.124 173.807 174.900 0.052 0.000 1.534 46 G CA -0.860 44.274 45.100 0.056 0.000 0.982 46 G HN 0.222 nan 8.290 nan 0.000 0.672 47 R N -0.006 120.520 120.500 0.044 0.000 2.500 47 R HA 0.050 4.390 4.340 0.000 0.000 0.281 47 R C 0.923 177.191 176.300 -0.053 0.000 0.953 47 R CA 0.449 56.560 56.100 0.019 0.000 1.108 47 R CB -0.025 30.288 30.300 0.021 0.000 0.901 47 R HN 0.453 nan 8.270 nan 0.000 0.410 48 I N 4.461 124.954 120.570 -0.129 0.000 3.783 48 I HA -0.029 4.141 4.170 0.000 0.000 0.310 48 I C 0.962 177.026 176.117 -0.088 0.000 1.274 48 I CA -0.183 61.022 61.300 -0.158 0.000 1.294 48 I CB 0.076 37.892 38.000 -0.307 0.000 1.051 48 I HN 0.504 nan 8.210 nan 0.000 0.435 49 L N 2.021 123.211 121.223 -0.054 0.000 2.586 49 L HA -0.201 4.139 4.340 0.000 0.000 0.307 49 L C 1.171 178.025 176.870 -0.025 0.000 1.274 49 L CA 1.046 55.869 54.840 -0.029 0.000 0.857 49 L CB -0.012 42.041 42.059 -0.010 0.000 1.099 49 L HN 0.400 nan 8.230 nan 0.000 0.525 50 E N 1.728 121.917 120.200 -0.018 0.000 2.637 50 E HA -0.362 3.988 4.350 0.000 0.000 0.265 50 E C 0.830 177.419 176.600 -0.019 0.000 1.073 50 E CA 0.649 57.040 56.400 -0.015 0.000 0.778 50 E CB -0.583 29.110 29.700 -0.011 0.000 1.362 50 E HN 0.913 nan 8.360 nan 0.000 0.413 51 N N -1.297 117.388 118.700 -0.025 0.000 3.070 51 N HA -0.287 4.453 4.740 0.000 0.000 0.180 51 N C 0.459 175.952 175.510 -0.028 0.000 0.295 51 N CA 2.869 55.903 53.050 -0.027 0.000 1.944 51 N CB -1.623 36.852 38.487 -0.019 0.000 1.313 51 N HN 0.591 nan 8.380 nan 0.000 0.398 52 G N 1.101 109.889 108.800 -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 -0.200 174.688 174.900 -0.020 0.000 1.041 52 G CA 1.238 46.328 45.100 -0.018 0.000 1.002 52 G HN 0.927 nan 8.290 nan 0.000 0.403 53 E N -0.395 119.792 120.200 -0.022 0.000 9.129 53 E HA -0.182 4.168 4.350 0.000 0.000 0.468 53 E C -0.503 176.077 176.600 -0.032 0.000 1.365 53 E CA 0.944 57.331 56.400 -0.022 0.000 2.372 53 E CB -0.582 29.108 29.700 -0.015 0.000 1.025 53 E HN 0.706 nan 8.360 nan 0.000 0.292 54 V N 1.577 121.473 119.914 -0.030 0.000 2.462 54 V HA 0.272 4.392 4.120 0.000 0.000 0.288 54 V C -0.233 175.848 176.094 -0.020 0.000 1.020 54 V CA -0.744 61.533 62.300 -0.038 0.000 0.857 54 V CB 1.316 33.109 31.823 -0.051 0.000 1.013 54 V HN 0.548 nan 8.190 nan 0.000 0.431 55 K N 5.521 125.911 120.400 -0.016 0.000 2.322 55 K HA 0.465 4.785 4.320 0.000 0.000 0.283 55 K C -2.624 173.978 176.600 0.003 0.000 1.042 55 K CA -1.337 54.948 56.287 -0.005 0.000 0.958 55 K CB 1.292 33.791 32.500 -0.002 0.000 0.984 55 K HN 0.300 nan 8.250 nan 0.000 0.473 56 P HA 0.078 nan 4.420 nan 0.000 0.271 56 P C -0.271 177.037 177.300 0.014 0.000 1.244 56 P CA -0.319 62.788 63.100 0.011 0.000 0.793 56 P CB 0.592 32.298 31.700 0.009 0.000 0.984 57 L N 0.751 121.983 121.223 0.016 0.000 2.343 57 L HA 0.249 4.589 4.340 0.000 0.000 0.275 57 L C 0.974 177.853 176.870 0.014 0.000 1.056 57 L CA -0.252 54.598 54.840 0.016 0.000 0.804 57 L CB 0.497 42.567 42.059 0.018 0.000 1.203 57 L HN 0.217 nan 8.230 nan 0.000 0.440 58 D N 0.132 120.541 120.400 0.015 0.000 2.340 58 D HA 0.018 4.658 4.640 0.000 0.000 0.220 58 D C 0.045 176.354 176.300 0.015 0.000 1.039 58 D CA 0.344 54.353 54.000 0.014 0.000 0.866 58 D CB 0.307 41.115 40.800 0.015 0.000 0.913 58 D HN 0.231 nan 8.370 nan 0.000 0.523 59 V N -0.889 119.035 119.914 0.016 0.000 2.435 59 V HA 0.448 4.568 4.120 0.000 0.000 0.290 59 V C -0.081 176.021 176.094 0.013 0.000 1.030 59 V CA -1.136 61.174 62.300 0.017 0.000 0.881 59 V CB 1.605 33.440 31.823 0.020 0.000 0.983 59 V HN -0.056 nan 8.190 nan 0.000 0.445 60 K N 3.285 123.693 120.400 0.012 0.000 2.090 60 K HA 0.673 4.993 4.320 0.000 0.000 0.249 60 K C -0.579 176.026 176.600 0.009 0.000 0.995 60 K CA -0.816 55.477 56.287 0.010 0.000 0.914 60 K CB 1.785 34.291 32.500 0.009 0.000 1.057 60 K HN 0.464 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 0.179 4.299 4.120 0.000 0.000 0.281 61 V C 1.202 177.300 176.094 0.007 0.000 1.005 61 V CA 1.571 63.874 62.300 0.005 0.000 1.089 61 V CB -0.413 31.411 31.823 0.003 0.000 0.978 61 V HN 1.144 nan 8.190 nan 0.000 0.474 62 G N 3.670 112.476 108.800 0.009 0.000 2.175 62 G HA2 -0.145 3.815 3.960 0.000 0.000 0.182 62 G HA3 -0.145 3.815 3.960 0.000 0.000 0.182 62 G C -0.127 174.782 174.900 0.015 0.000 1.003 62 G CA -0.311 44.795 45.100 0.011 0.000 0.666 62 G HN 0.605 nan 8.290 nan 0.000 0.506 63 D N 0.387 120.798 120.400 0.018 0.000 2.362 63 D HA 0.456 5.096 4.640 0.000 0.000 0.242 63 D C 0.894 177.212 176.300 0.030 0.000 1.132 63 D CA 0.294 54.307 54.000 0.022 0.000 0.907 63 D CB 1.030 41.844 40.800 0.024 0.000 1.195 63 D HN 0.324 nan 8.370 nan 0.000 0.429 64 I N 1.305 121.892 120.570 0.029 0.000 2.331 64 I HA 0.239 4.409 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 -0.745 60.575 61.300 0.035 0.000 1.267 64 I CB 1.275 39.289 38.000 0.022 0.000 1.386 64 I HN 0.005 nan 8.210 nan 0.000 0.476 65 V N 4.189 124.143 119.914 0.067 0.000 2.789 65 V HA 0.611 4.731 4.120 0.000 0.000 0.311 65 V C -0.483 175.657 176.094 0.076 0.000 1.073 65 V CA -0.846 61.504 62.300 0.083 0.000 0.921 65 V CB 1.972 33.868 31.823 0.122 0.000 1.009 65 V HN 0.526 nan 8.190 nan 0.000 0.426 66 I N 4.995 125.585 120.570 0.032 0.000 2.331 66 I HA 0.581 4.751 4.170 0.000 0.000 0.292 66 I C -0.212 175.923 176.117 0.030 0.000 0.998 66 I CA -0.141 61.128 61.300 -0.053 0.000 1.267 66 I CB 0.965 38.929 38.000 -0.060 0.000 1.386 66 I HN 0.809 nan 8.210 nan 0.000 0.476 67 F N 4.553 124.505 119.950 0.003 0.000 2.618 67 F HA 0.499 5.026 4.527 -0.000 0.000 0.332 67 F C -0.336 175.468 175.800 0.006 0.000 1.061 67 F CA -1.293 56.709 58.000 0.004 0.000 0.974 67 F CB 0.896 39.898 39.000 0.003 0.000 1.310 67 F HN 0.342 nan 8.300 nan 0.000 0.491 68 N N 1.510 120.409 118.700 0.332 0.000 2.439 68 N HA 0.030 4.770 4.740 0.000 0.000 0.249 68 N C -1.340 174.405 175.510 0.391 0.000 1.003 68 N CA -0.248 52.938 53.050 0.226 0.000 0.942 68 N CB 0.525 39.093 38.487 0.135 0.000 1.115 68 N HN 0.726 nan 8.380 nan 0.000 0.505 69 D N 3.501 124.110 120.400 0.349 0.000 2.470 69 D HA 0.261 4.901 4.640 0.000 0.000 0.226 69 D C 0.115 176.521 176.300 0.177 0.000 1.196 69 D CA 0.057 54.273 54.000 0.360 0.000 0.979 69 D CB 0.235 41.248 40.800 0.355 0.000 1.059 69 D HN 0.727 nan 8.370 nan 0.000 0.515 70 G N 1.737 110.623 108.800 0.144 0.000 3.212 70 G HA2 0.038 3.998 3.960 0.000 0.000 0.188 70 G HA3 0.038 3.998 3.960 0.000 0.000 0.188 70 G C 0.400 175.373 174.900 0.121 0.000 1.254 70 G CA -0.397 44.779 45.100 0.126 0.000 0.957 70 G HN 0.383 nan 8.290 nan 0.000 0.596 71 Y N 0.944 121.258 120.300 0.023 0.000 2.181 71 Y HA -0.008 4.542 4.550 0.000 0.000 0.288 71 Y C 2.734 178.634 175.900 -0.001 0.000 1.146 71 Y CA 2.482 60.588 58.100 0.011 0.000 1.164 71 Y CB -0.464 38.002 38.460 0.009 0.000 0.982 71 Y HN 0.421 nan 8.280 nan 0.000 0.515 72 G N 0.081 108.935 108.800 0.090 0.000 2.507 72 G HA2 -0.229 3.731 3.960 0.000 0.000 0.221 72 G HA3 -0.229 3.731 3.960 0.000 0.000 0.221 72 G C 0.466 175.298 174.900 -0.113 0.000 1.119 72 G CA 1.082 46.182 45.100 0.000 0.000 0.751 72 G HN 0.200 nan 8.290 nan 0.000 0.574 73 V N 1.078 120.917 119.914 -0.124 0.000 2.649 73 V HA 0.382 4.502 4.120 0.000 0.000 0.292 73 V C -0.079 175.905 176.094 -0.183 0.000 1.055 73 V CA -0.399 61.802 62.300 -0.165 0.000 1.023 73 V CB 1.427 33.149 31.823 -0.168 0.000 0.992 73 V HN 0.139 nan 8.190 nan 0.000 0.480 74 K N 2.043 122.343 120.400 -0.168 0.000 2.385 74 K HA 0.583 4.903 4.320 0.000 0.000 0.248 74 K C -0.699 175.833 176.600 -0.113 0.000 0.955 74 K CA -0.585 55.613 56.287 -0.148 0.000 0.816 74 K CB 2.262 34.677 32.500 -0.142 0.000 1.250 74 K HN 0.555 nan 8.250 nan 0.000 0.434 75 S N 1.332 116.978 115.700 -0.089 0.000 2.442 75 S HA 0.371 4.841 4.470 0.000 0.000 0.297 75 S C -0.839 173.729 174.600 -0.054 0.000 1.131 75 S CA -0.440 57.722 58.200 -0.063 0.000 1.092 75 S CB 0.518 63.691 63.200 -0.044 0.000 0.998 75 S HN 0.371 nan 8.310 nan 0.000 0.478 76 E N 2.257 122.428 120.200 -0.048 0.000 2.433 76 E HA 0.448 4.798 4.350 0.000 0.000 0.273 76 E C -1.311 175.271 176.600 -0.030 0.000 0.950 76 E CA -0.809 55.566 56.400 -0.040 0.000 0.796 76 E CB 1.857 31.530 29.700 -0.046 0.000 1.330 76 E HN 0.411 nan 8.360 nan 0.000 0.455 77 K N 1.200 121.585 120.400 -0.025 0.000 2.483 77 K HA 0.481 4.801 4.320 0.000 0.000 0.256 77 K C -1.201 175.388 176.600 -0.018 0.000 0.961 77 K CA -0.245 56.031 56.287 -0.019 0.000 0.873 77 K CB 0.579 33.070 32.500 -0.015 0.000 1.107 77 K HN 0.266 nan 8.250 nan 0.000 0.432 78 I N 3.978 124.538 120.570 -0.017 0.000 2.382 78 I HA 0.204 4.374 4.170 0.000 0.000 0.286 78 I C -0.306 175.805 176.117 -0.011 0.000 1.002 78 I CA -0.059 61.232 61.300 -0.015 0.000 1.135 78 I CB 1.726 39.715 38.000 -0.018 0.000 1.288 78 I HN 0.753 nan 8.210 nan 0.000 0.448 79 D N 4.458 124.852 120.400 -0.010 0.000 3.059 79 D HA -0.283 4.357 4.640 0.000 0.000 0.220 79 D C 0.166 176.462 176.300 -0.007 0.000 1.169 79 D CA 0.848 54.843 54.000 -0.008 0.000 0.902 79 D CB -0.873 39.923 40.800 -0.007 0.000 1.116 79 D HN 0.885 nan 8.370 nan 0.000 0.417 80 N N 0.134 118.830 118.700 -0.007 0.000 2.814 80 N HA -0.186 4.554 4.740 0.000 0.000 0.247 80 N C -0.999 174.508 175.510 -0.005 0.000 1.089 80 N CA 1.190 54.236 53.050 -0.006 0.000 0.682 80 N CB -0.500 37.984 38.487 -0.005 0.000 0.970 80 N HN 0.462 nan 8.380 nan 0.000 0.554 81 E N 0.220 120.416 120.200 -0.006 0.000 2.314 81 E HA 0.318 4.668 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 -0.633 55.764 56.400 -0.005 0.000 0.753 81 E CB 1.052 30.750 29.700 -0.004 0.000 1.213 81 E HN 0.042 nan 8.360 nan 0.000 0.432 82 E N 1.749 121.947 120.200 -0.003 0.000 2.265 82 E HA 0.197 4.547 4.350 0.000 0.000 0.272 82 E C -0.508 176.088 176.600 -0.006 0.000 1.067 82 E CA -0.085 56.312 56.400 -0.004 0.000 0.900 82 E CB 0.585 30.287 29.700 0.004 0.000 1.017 82 E HN 0.348 nan 8.360 nan 0.000 0.431 83 V N 0.866 120.769 119.914 -0.019 0.000 2.914 83 V HA 0.649 4.769 4.120 0.000 0.000 0.314 83 V C -0.607 175.456 176.094 -0.053 0.000 1.084 83 V CA -1.171 61.111 62.300 -0.030 0.000 0.963 83 V CB 1.870 33.674 31.823 -0.032 0.000 1.025 83 V HN 0.303 nan 8.190 nan 0.000 0.432 84 L N 3.247 124.421 121.223 -0.081 0.000 2.365 84 L HA 0.660 5.000 4.340 0.000 0.000 0.273 84 L C -0.502 176.274 176.870 -0.156 0.000 1.000 84 L CA -0.265 54.494 54.840 -0.135 0.000 0.819 84 L CB 1.856 43.790 42.059 -0.208 0.000 1.284 84 L HN 0.595 nan 8.230 nan 0.000 0.418 85 I N 4.942 125.418 120.570 -0.157 0.000 2.420 85 I HA 0.489 4.659 4.170 0.000 0.000 0.282 85 I C -0.313 175.707 176.117 -0.163 0.000 1.019 85 I CA -0.233 60.981 61.300 -0.142 0.000 1.130 85 I CB 0.943 38.877 38.000 -0.109 0.000 1.262 85 I HN 0.583 nan 8.210 nan 0.000 0.454 86 M N 4.399 123.894 119.600 -0.176 0.000 2.658 86 M HA 0.634 5.114 4.480 0.000 0.000 0.295 86 M C -0.658 175.581 176.300 -0.101 0.000 1.248 86 M CA -0.484 54.723 55.300 -0.154 0.000 0.843 86 M CB 2.094 34.559 32.600 -0.224 0.000 1.749 86 M HN 0.414 nan 8.290 nan 0.000 0.464 87 S N -0.218 115.446 115.700 -0.061 0.000 2.652 87 S HA 0.235 4.705 4.470 0.000 0.000 0.270 87 S C 0.728 175.317 174.600 -0.017 0.000 1.243 87 S CA -0.051 58.131 58.200 -0.029 0.000 0.999 87 S CB 1.472 64.670 63.200 -0.004 0.000 0.973 87 S HN 0.887 nan 8.310 nan 0.000 0.544 88 E N 1.130 121.330 120.200 -0.000 0.000 2.171 88 E HA -0.177 4.173 4.350 0.000 0.000 0.197 88 E C 1.715 178.329 176.600 0.024 0.000 0.997 88 E CA 1.539 57.947 56.400 0.013 0.000 0.810 88 E CB -0.389 29.322 29.700 0.018 0.000 0.738 88 E HN 0.795 nan 8.360 nan 0.000 0.467 89 S N 1.020 116.735 115.700 0.024 0.000 2.402 89 S HA -0.178 4.292 4.470 0.000 0.000 0.233 89 S C 1.284 175.909 174.600 0.042 0.000 1.030 89 S CA 1.401 59.619 58.200 0.031 0.000 1.003 89 S CB -0.140 63.078 63.200 0.030 0.000 0.813 89 S HN 0.347 nan 8.310 nan 0.000 0.477 90 D N 0.555 120.978 120.400 0.039 0.000 2.333 90 D HA 0.193 4.833 4.640 0.000 0.000 0.208 90 D C 0.410 176.779 176.300 0.115 0.000 0.984 90 D CA 0.234 54.275 54.000 0.067 0.000 0.873 90 D CB 0.117 40.938 40.800 0.035 0.000 0.935 90 D HN 0.378 nan 8.370 nan 0.000 0.521 91 I N 1.828 122.451 120.570 0.088 0.000 2.416 91 I HA 0.040 4.210 4.170 0.000 0.000 0.288 91 I C 1.446 177.617 176.117 0.090 0.000 1.051 91 I CA -0.174 61.198 61.300 0.120 0.000 1.375 91 I CB 1.403 39.453 38.000 0.083 0.000 1.407 91 I HN -0.222 nan 8.210 nan 0.000 0.516 92 L N 6.030 127.309 121.223 0.094 0.000 2.316 92 L HA 0.433 4.773 4.340 0.000 0.000 0.207 92 L C 0.826 177.720 176.870 0.040 0.000 1.070 92 L CA 0.258 55.133 54.840 0.057 0.000 0.820 92 L CB -0.093 41.994 42.059 0.046 0.000 0.992 92 L HN 0.739 nan 8.230 nan 0.000 0.466 93 A N -0.285 122.560 122.820 0.042 0.000 2.581 93 A HA 0.740 5.060 4.320 0.000 0.000 0.290 93 A C -1.620 175.983 177.584 0.032 0.000 1.119 93 A CA -0.441 51.613 52.037 0.028 0.000 0.670 93 A CB 1.265 20.273 19.000 0.015 0.000 1.280 93 A HN -0.021 nan 8.150 nan 0.000 0.425 94 I N 0.683 121.266 120.570 0.023 0.000 2.465 94 I HA 0.422 4.592 4.170 0.000 0.000 0.291 94 I C -0.808 175.317 176.117 0.014 0.000 1.014 94 I CA -1.042 60.272 61.300 0.023 0.000 1.093 94 I CB 2.125 40.138 38.000 0.022 0.000 1.267 94 I HN 0.334 nan 8.210 nan 0.000 0.431 95 V N 6.274 126.195 119.914 0.012 0.000 2.408 95 V HA 0.283 4.403 4.120 0.000 0.000 0.267 95 V C 0.170 176.269 176.094 0.007 0.000 1.047 95 V CA -0.158 62.145 62.300 0.006 0.000 0.937 95 V CB 0.530 32.353 31.823 0.001 0.000 0.999 95 V HN 0.800 nan 8.190 nan 0.000 0.472 96 E N 3.293 123.497 120.200 0.005 0.000 2.698 96 E HA 0.845 5.195 4.350 0.000 0.000 0.185 96 E C 0.360 176.962 176.600 0.003 0.000 0.702 96 E CA -0.462 55.941 56.400 0.005 0.000 1.104 96 E CB 0.702 30.406 29.700 0.006 0.000 1.831 96 E HN 0.907 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