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 1gru_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 0.000 176.293 176.300 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.010 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N 1.760 120.453 118.700 -0.012 0.000 2.432 2 N HA 0.880 5.620 4.740 -0.000 0.000 0.292 2 N C -0.651 174.848 175.510 -0.018 0.000 1.193 2 N CA -0.375 52.667 53.050 -0.014 0.000 0.878 2 N CB 1.680 40.160 38.487 -0.012 0.000 1.252 2 N HN 1.341 nan 8.380 nan 0.000 0.520 3 I N -2.364 118.193 120.570 -0.022 0.000 2.934 3 I HA 0.616 4.786 4.170 -0.000 0.000 0.315 3 I C 0.198 176.297 176.117 -0.029 0.000 0.997 3 I CA -0.912 60.371 61.300 -0.028 0.000 1.184 3 I CB 0.047 38.026 38.000 -0.034 0.000 1.400 3 I HN 0.642 nan 8.210 nan 0.000 0.549 4 R N 3.045 123.524 120.500 -0.036 0.000 2.500 4 R HA 0.583 4.923 4.340 -0.000 0.000 0.299 4 R C -2.783 173.483 176.300 -0.056 0.000 1.038 4 R CA -1.920 54.157 56.100 -0.038 0.000 0.903 4 R CB 0.626 30.907 30.300 -0.032 0.000 1.177 4 R HN 0.729 nan 8.270 nan 0.000 0.455 5 P HA 0.022 nan 4.420 nan 0.000 0.272 5 P C -0.739 176.486 177.300 -0.125 0.000 1.248 5 P CA -0.424 62.625 63.100 -0.086 0.000 0.799 5 P CB 0.731 32.391 31.700 -0.067 0.000 0.997 6 L N 2.409 123.507 121.223 -0.208 0.000 2.495 6 L HA 0.205 4.545 4.340 -0.000 0.000 0.248 6 L C -0.672 175.767 176.870 -0.718 0.000 1.229 6 L CA -0.307 54.286 54.840 -0.412 0.000 0.942 6 L CB -1.573 40.222 42.059 -0.441 0.000 1.242 6 L HN 0.795 nan 8.230 nan 0.000 0.484 7 H N 0.894 119.955 119.070 -0.015 0.000 3.164 7 H HA -0.230 4.326 4.556 0.000 0.000 0.256 7 H C 0.708 176.028 175.328 -0.014 0.000 0.679 7 H CA 1.001 57.042 56.048 -0.012 0.000 0.790 7 H CB -0.975 28.782 29.762 -0.009 0.000 1.369 7 H HN 0.768 nan 8.280 nan 0.000 0.275 8 D N -0.362 120.124 120.400 0.143 0.000 2.593 8 D HA -0.257 4.383 4.640 -0.000 0.000 0.176 8 D C -0.051 176.266 176.300 0.029 0.000 1.580 8 D CA 1.851 55.906 54.000 0.091 0.000 1.831 8 D CB -0.464 40.419 40.800 0.138 0.000 1.384 8 D HN 0.838 nan 8.370 nan 0.000 0.479 9 R N 0.444 120.939 120.500 -0.008 0.000 2.370 9 R HA 0.434 4.774 4.340 -0.000 0.000 0.309 9 R C -0.466 175.802 176.300 -0.053 0.000 1.059 9 R CA -0.147 55.921 56.100 -0.053 0.000 0.981 9 R CB 0.872 31.112 30.300 -0.100 0.000 0.972 9 R HN 0.150 nan 8.270 nan 0.000 0.437 10 V N 5.600 125.479 119.914 -0.058 0.000 2.513 10 V HA 0.446 4.566 4.120 -0.000 0.000 0.299 10 V C 0.728 176.776 176.094 -0.078 0.000 1.035 10 V CA -0.768 61.499 62.300 -0.055 0.000 0.889 10 V CB 2.102 33.900 31.823 -0.041 0.000 0.988 10 V HN 0.548 nan 8.190 nan 0.000 0.440 11 I N 5.527 126.060 120.570 -0.063 0.000 2.315 11 I HA 0.562 4.732 4.170 -0.000 0.000 0.291 11 I C -0.062 176.021 176.117 -0.056 0.000 1.006 11 I CA -0.343 60.916 61.300 -0.068 0.000 1.265 11 I CB 1.475 39.443 38.000 -0.053 0.000 1.387 11 I HN 0.593 nan 8.210 nan 0.000 0.475 12 V N 3.620 123.489 119.914 -0.075 0.000 3.156 12 V HA 0.714 4.834 4.120 -0.000 0.000 0.310 12 V C -1.081 174.996 176.094 -0.029 0.000 1.234 12 V CA -0.976 61.299 62.300 -0.042 0.000 1.065 12 V CB 2.241 34.037 31.823 -0.044 0.000 1.088 12 V HN 0.797 nan 8.190 nan 0.000 0.451 13 K N 0.738 121.151 120.400 0.022 0.000 2.541 13 K HA 0.615 4.935 4.320 -0.000 0.000 0.250 13 K C -0.451 176.207 176.600 0.096 0.000 0.950 13 K CA -0.766 55.544 56.287 0.037 0.000 0.805 13 K CB 2.751 35.266 32.500 0.025 0.000 1.166 13 K HN 0.848 nan 8.250 nan 0.000 0.430 14 R N 1.983 122.557 120.500 0.123 0.000 2.995 14 R HA 0.133 4.473 4.340 -0.000 0.000 0.287 14 R C -0.414 175.941 176.300 0.092 0.000 1.168 14 R CA 0.464 56.668 56.100 0.173 0.000 1.183 14 R CB 0.581 30.988 30.300 0.178 0.000 1.157 14 R HN 0.779 nan 8.270 nan 0.000 0.577 15 K N 0.016 120.455 120.400 0.064 0.000 2.126 15 K HA 0.223 4.543 4.320 -0.000 0.000 0.245 15 K C -1.014 175.597 176.600 0.018 0.000 1.068 15 K CA -0.956 55.350 56.287 0.031 0.000 0.877 15 K CB 0.524 33.034 32.500 0.016 0.000 1.406 15 K HN 0.430 nan 8.250 nan 0.000 0.490 16 E N 2.144 122.348 120.200 0.008 0.000 2.341 16 E HA 0.031 4.381 4.350 -0.000 0.000 0.256 16 E C -0.437 176.162 176.600 -0.002 0.000 1.125 16 E CA 0.151 56.553 56.400 0.003 0.000 0.939 16 E CB -0.096 29.604 29.700 0.001 0.000 0.991 16 E HN 0.212 nan 8.360 nan 0.000 0.458 17 V N 4.186 124.101 119.914 0.002 0.000 2.493 17 V HA -0.105 4.015 4.120 -0.000 0.000 0.292 17 V C 0.945 177.037 176.094 -0.004 0.000 1.016 17 V CA 0.249 62.549 62.300 -0.000 0.000 1.097 17 V CB -0.493 31.334 31.823 0.007 0.000 0.947 17 V HN 0.759 nan 8.190 nan 0.000 0.479 18 E N 2.209 122.404 120.200 -0.009 0.000 2.160 18 E HA -0.198 4.152 4.350 -0.000 0.000 0.180 18 E C 0.313 176.909 176.600 -0.007 0.000 1.452 18 E CA 0.387 56.781 56.400 -0.009 0.000 0.683 18 E CB -0.936 28.761 29.700 -0.006 0.000 1.072 18 E HN 0.852 nan 8.360 nan 0.000 0.332 19 T N 1.618 116.167 114.554 -0.008 0.000 2.940 19 T HA 0.072 4.422 4.350 -0.000 0.000 0.309 19 T C 0.477 175.174 174.700 -0.006 0.000 1.056 19 T CA -0.225 61.871 62.100 -0.006 0.000 1.137 19 T CB 0.509 69.373 68.868 -0.006 0.000 0.976 19 T HN 0.053 nan 8.240 nan 0.000 0.547 20 K N 2.764 123.162 120.400 -0.004 0.000 2.294 20 K HA 0.264 4.584 4.320 -0.000 0.000 0.288 20 K C 0.881 177.479 176.600 -0.004 0.000 1.072 20 K CA -0.090 56.195 56.287 -0.004 0.000 0.960 20 K CB 0.128 32.627 32.500 -0.002 0.000 1.043 20 K HN 0.698 nan 8.250 nan 0.000 0.455 21 S N 0.287 115.984 115.700 -0.005 0.000 2.208 21 S HA 0.158 4.628 4.470 -0.000 0.000 0.234 21 S C 0.614 175.211 174.600 -0.006 0.000 0.907 21 S CA -0.156 58.041 58.200 -0.005 0.000 1.616 21 S CB -0.312 62.885 63.200 -0.006 0.000 1.218 21 S HN 0.416 nan 8.310 nan 0.000 0.588 22 A N 1.425 124.241 122.820 -0.007 0.000 2.409 22 A HA 0.600 4.920 4.320 -0.000 0.000 0.246 22 A C 1.720 179.301 177.584 -0.006 0.000 1.099 22 A CA 0.590 52.622 52.037 -0.007 0.000 0.789 22 A CB -1.188 17.807 19.000 -0.008 0.000 1.053 22 A HN 1.956 nan 8.150 nan 0.000 0.503 23 G N -1.214 107.583 108.800 -0.006 0.000 2.186 23 G HA2 0.080 4.040 3.960 -0.000 0.000 0.266 23 G HA3 0.080 4.040 3.960 -0.000 0.000 0.266 23 G C 1.732 176.630 174.900 -0.004 0.000 0.982 23 G CA 1.304 46.401 45.100 -0.005 0.000 0.670 23 G HN 2.932 nan 8.290 nan 0.000 0.533 24 G N -0.154 108.644 108.800 -0.005 0.000 2.866 24 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.274 24 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.274 24 G C 1.176 176.073 174.900 -0.004 0.000 1.413 24 G CA 0.731 45.828 45.100 -0.004 0.000 0.997 24 G HN 1.117 nan 8.290 nan 0.000 0.559 25 I N 2.128 122.696 120.570 -0.003 0.000 2.394 25 I HA -0.016 4.154 4.170 -0.000 0.000 0.251 25 I C 1.494 177.609 176.117 -0.003 0.000 1.136 25 I CA 0.503 61.801 61.300 -0.003 0.000 1.425 25 I CB -0.493 37.506 38.000 -0.002 0.000 1.079 25 I HN 0.199 nan 8.210 nan 0.000 0.425 26 V N 3.411 123.323 119.914 -0.003 0.000 2.584 26 V HA -0.144 3.976 4.120 -0.000 0.000 0.303 26 V C 0.327 176.419 176.094 -0.003 0.000 1.035 26 V CA 0.329 62.627 62.300 -0.003 0.000 1.172 26 V CB 0.600 32.422 31.823 -0.003 0.000 0.896 26 V HN 0.246 nan 8.190 nan 0.000 0.486 27 L N 5.744 126.966 121.223 -0.002 0.000 2.352 27 L HA 0.291 4.631 4.340 -0.000 0.000 0.272 27 L C 0.827 177.695 176.870 -0.002 0.000 1.109 27 L CA -0.119 54.720 54.840 -0.002 0.000 0.952 27 L CB 0.812 42.870 42.059 -0.002 0.000 1.314 27 L HN 0.829 nan 8.230 nan 0.000 0.427 28 T N 3.686 118.238 114.554 -0.003 0.000 2.751 28 T HA 0.218 4.568 4.350 -0.000 0.000 0.279 28 T C 0.870 175.569 174.700 -0.002 0.000 0.941 28 T CA 0.106 62.204 62.100 -0.003 0.000 1.192 28 T CB -0.123 68.742 68.868 -0.005 0.000 0.883 28 T HN 0.770 nan 8.240 nan 0.000 0.534 29 G N 3.563 112.362 108.800 -0.002 0.000 2.636 29 G HA2 0.268 4.228 3.960 -0.000 0.000 0.246 29 G HA3 0.268 4.228 3.960 -0.000 0.000 0.246 29 G C 0.130 175.029 174.900 -0.001 0.000 1.216 29 G CA -0.677 44.422 45.100 -0.001 0.000 0.854 29 G HN 0.751 nan 8.290 nan 0.000 0.572 30 S N 0.165 115.865 115.700 0.000 0.000 2.498 30 S HA 0.335 4.805 4.470 -0.000 0.000 0.314 30 S C 1.146 175.747 174.600 0.001 0.000 1.141 30 S CA -0.082 58.118 58.200 0.001 0.000 1.087 30 S CB -0.334 62.867 63.200 0.002 0.000 1.178 30 S HN 0.941 nan 8.310 nan 0.000 0.533 31 A N 4.319 127.139 122.820 0.001 0.000 2.728 31 A HA 0.571 4.891 4.320 -0.000 0.000 0.258 31 A C 1.230 178.815 177.584 0.002 0.000 1.454 31 A CA 0.254 52.292 52.037 0.001 0.000 1.146 31 A CB -1.387 17.613 19.000 0.000 0.000 0.985 31 A HN 1.986 nan 8.150 nan 0.000 0.603 32 A N -2.437 120.385 122.820 0.004 0.000 3.115 32 A HA 0.170 4.490 4.320 -0.000 0.000 0.263 32 A C 0.611 178.199 177.584 0.006 0.000 1.391 32 A CA 0.954 52.994 52.037 0.006 0.000 0.778 32 A CB -1.948 17.055 19.000 0.006 0.000 1.034 32 A HN 2.284 nan 8.150 nan 0.000 0.551 33 A N -1.173 121.650 122.820 0.005 0.000 2.389 33 A HA 0.970 5.290 4.320 -0.000 0.000 0.293 33 A C 0.065 177.653 177.584 0.007 0.000 1.186 33 A CA 0.241 52.281 52.037 0.005 0.000 0.828 33 A CB 1.042 20.041 19.000 -0.001 0.000 1.369 33 A HN 1.018 nan 8.150 nan 0.000 0.446 34 K N -1.082 119.322 120.400 0.006 0.000 2.047 34 K HA 0.740 5.060 4.320 -0.000 0.000 0.244 34 K C -0.665 175.931 176.600 -0.006 0.000 1.048 34 K CA -0.214 56.079 56.287 0.010 0.000 0.871 34 K CB 1.673 34.190 32.500 0.028 0.000 1.445 34 K HN 0.753 nan 8.250 nan 0.000 0.514 35 S N -1.110 114.587 115.700 -0.004 0.000 2.526 35 S HA 0.415 4.885 4.470 -0.000 0.000 0.293 35 S C -0.001 174.527 174.600 -0.120 0.000 1.092 35 S CA -0.159 58.013 58.200 -0.046 0.000 0.980 35 S CB 0.941 64.129 63.200 -0.021 0.000 1.048 35 S HN 0.639 nan 8.310 nan 0.000 0.483 36 T N 1.427 115.821 114.554 -0.266 0.000 3.023 36 T HA 0.382 4.732 4.350 -0.000 0.000 0.253 36 T C 0.474 174.633 174.700 -0.902 0.000 1.038 36 T CA -0.168 61.539 62.100 -0.656 0.000 0.962 36 T CB 0.022 68.606 68.868 -0.473 0.000 1.018 36 T HN 0.396 nan 8.240 nan 0.000 0.521 37 R N 1.157 121.423 120.500 -0.391 0.000 2.410 37 R HA 0.777 5.117 4.340 -0.000 0.000 0.288 37 R C 0.497 176.785 176.300 -0.021 0.000 1.051 37 R CA 0.233 56.203 56.100 -0.218 0.000 1.021 37 R CB 1.250 31.488 30.300 -0.103 0.000 1.032 37 R HN 0.458 nan 8.270 nan 0.000 0.481 38 G N -0.008 108.858 108.800 0.109 0.000 2.682 38 G HA2 0.412 4.372 3.960 -0.000 0.000 0.290 38 G HA3 0.412 4.372 3.960 -0.000 0.000 0.290 38 G C -1.578 173.400 174.900 0.131 0.000 1.425 38 G CA -0.524 44.701 45.100 0.209 0.000 0.807 38 G HN 0.457 nan 8.290 nan 0.000 0.482 39 E N -0.115 120.143 120.200 0.097 0.000 2.199 39 E HA 0.531 4.881 4.350 -0.000 0.000 0.269 39 E C -0.363 176.264 176.600 0.046 0.000 0.899 39 E CA -0.635 55.800 56.400 0.059 0.000 0.772 39 E CB 2.152 31.875 29.700 0.038 0.000 1.155 39 E HN 0.265 nan 8.360 nan 0.000 0.408 40 V N 5.805 125.741 119.914 0.037 0.000 2.740 40 V HA 0.008 4.128 4.120 -0.000 0.000 0.303 40 V C 0.991 177.091 176.094 0.010 0.000 1.054 40 V CA 0.578 62.890 62.300 0.021 0.000 1.106 40 V CB 0.798 32.633 31.823 0.020 0.000 0.957 40 V HN 0.774 nan 8.190 nan 0.000 0.486 41 L N 2.704 123.927 121.223 -0.001 0.000 2.664 41 L HA 0.582 4.922 4.340 -0.000 0.000 0.198 41 L C 0.764 177.629 176.870 -0.009 0.000 1.057 41 L CA 0.578 55.414 54.840 -0.005 0.000 0.871 41 L CB 0.076 42.129 42.059 -0.010 0.000 1.364 41 L HN 0.676 nan 8.230 nan 0.000 0.483 42 A N 0.176 122.987 122.820 -0.016 0.000 2.423 42 A HA 0.779 5.099 4.320 -0.000 0.000 0.304 42 A C -1.244 176.330 177.584 -0.018 0.000 1.104 42 A CA -0.404 51.622 52.037 -0.018 0.000 0.757 42 A CB 2.115 21.099 19.000 -0.026 0.000 1.313 42 A HN -0.130 nan 8.150 nan 0.000 0.423 43 V N 1.024 120.930 119.914 -0.013 0.000 2.577 43 V HA 0.609 4.729 4.120 -0.000 0.000 0.303 43 V C 0.831 176.922 176.094 -0.005 0.000 1.042 43 V CA -0.267 62.029 62.300 -0.007 0.000 0.872 43 V CB 1.544 33.368 31.823 0.001 0.000 0.998 43 V HN 1.315 nan 8.190 nan 0.000 0.423 44 G N 2.765 111.562 108.800 -0.005 0.000 2.594 44 G HA2 0.169 4.129 3.960 -0.000 0.000 0.243 44 G HA3 0.169 4.129 3.960 -0.000 0.000 0.243 44 G C 0.837 175.761 174.900 0.041 0.000 1.229 44 G CA -0.292 44.811 45.100 0.005 0.000 0.843 44 G HN 0.706 nan 8.290 nan 0.000 0.578 45 N N 0.801 119.541 118.700 0.067 0.000 2.023 45 N HA -0.111 4.629 4.740 -0.000 0.000 0.200 45 N C 1.109 176.656 175.510 0.061 0.000 1.048 45 N CA 1.946 55.036 53.050 0.068 0.000 0.872 45 N CB -0.413 38.131 38.487 0.095 0.000 1.070 45 N HN 0.956 nan 8.380 nan 0.000 0.441 46 G N -0.998 107.854 108.800 0.088 0.000 2.377 46 G HA2 0.234 4.194 3.960 -0.000 0.000 0.297 46 G HA3 0.234 4.194 3.960 -0.000 0.000 0.297 46 G C -1.130 173.788 174.900 0.031 0.000 1.547 46 G CA -0.824 44.306 45.100 0.049 0.000 0.833 46 G HN 0.295 nan 8.290 nan 0.000 0.583 47 R N 0.004 120.513 120.500 0.014 0.000 2.758 47 R HA 0.206 4.546 4.340 -0.000 0.000 0.263 47 R C 0.417 176.665 176.300 -0.086 0.000 1.010 47 R CA 0.251 56.339 56.100 -0.021 0.000 1.114 47 R CB 0.110 30.406 30.300 -0.007 0.000 0.985 47 R HN 0.441 nan 8.270 nan 0.000 0.439 48 I N 3.324 123.804 120.570 -0.149 0.000 4.288 48 I HA 0.024 4.194 4.170 -0.000 0.000 0.331 48 I C 0.502 176.563 176.117 -0.093 0.000 1.322 48 I CA -0.340 60.866 61.300 -0.157 0.000 1.149 48 I CB 0.204 38.037 38.000 -0.279 0.000 1.112 48 I HN 0.504 nan 8.210 nan 0.000 0.403 49 L N 1.911 123.093 121.223 -0.068 0.000 2.587 49 L HA -0.226 4.114 4.340 -0.000 0.000 0.315 49 L C 1.372 178.223 176.870 -0.032 0.000 1.288 49 L CA 1.028 55.844 54.840 -0.040 0.000 0.849 49 L CB -0.143 41.902 42.059 -0.023 0.000 1.080 49 L HN 0.404 nan 8.230 nan 0.000 0.541 50 E N 0.945 121.132 120.200 -0.023 0.000 2.883 50 E HA -0.399 3.951 4.350 -0.000 0.000 0.271 50 E C 0.924 177.512 176.600 -0.020 0.000 1.049 50 E CA 0.821 57.210 56.400 -0.018 0.000 0.817 50 E CB -0.498 29.194 29.700 -0.014 0.000 1.407 50 E HN 0.891 nan 8.360 nan 0.000 0.434 51 N N -1.497 117.187 118.700 -0.027 0.000 3.662 51 N HA -0.269 4.471 4.740 -0.000 0.000 0.214 51 N C 0.489 175.984 175.510 -0.025 0.000 0.173 51 N CA 2.784 55.818 53.050 -0.027 0.000 3.089 51 N CB -1.685 36.790 38.487 -0.019 0.000 1.212 51 N HN 0.585 nan 8.380 nan 0.000 0.333 52 G N 1.101 109.890 108.800 -0.019 0.000 2.230 52 G HA2 0.276 4.236 3.960 -0.000 0.000 0.282 52 G HA3 0.276 4.236 3.960 -0.000 0.000 0.282 52 G C -0.021 174.868 174.900 -0.018 0.000 0.999 52 G CA 1.251 46.342 45.100 -0.016 0.000 1.326 52 G HN 0.878 nan 8.290 nan 0.000 0.397 53 E N -0.099 120.089 120.200 -0.019 0.000 7.414 53 E HA -0.200 4.150 4.350 -0.000 0.000 0.232 53 E C -0.340 176.242 176.600 -0.030 0.000 1.440 53 E CA 0.963 57.351 56.400 -0.020 0.000 2.488 53 E CB -0.860 28.831 29.700 -0.014 0.000 1.608 53 E HN 0.796 nan 8.360 nan 0.000 0.478 54 V N 1.080 120.978 119.914 -0.027 0.000 2.658 54 V HA 0.190 4.310 4.120 -0.000 0.000 0.259 54 V C -0.575 175.507 176.094 -0.020 0.000 0.933 54 V CA -0.810 61.468 62.300 -0.037 0.000 0.871 54 V CB 1.043 32.840 31.823 -0.043 0.000 1.062 54 V HN 0.575 nan 8.190 nan 0.000 0.479 55 K N 3.851 124.240 120.400 -0.017 0.000 2.473 55 K HA 0.108 4.428 4.320 -0.000 0.000 0.277 55 K C -2.362 174.238 176.600 0.002 0.000 1.052 55 K CA -0.577 55.707 56.287 -0.006 0.000 1.114 55 K CB 0.385 32.882 32.500 -0.005 0.000 0.869 55 K HN 0.336 nan 8.250 nan 0.000 0.481 56 P HA 0.066 nan 4.420 nan 0.000 0.271 56 P C -0.199 177.110 177.300 0.014 0.000 1.244 56 P CA -0.313 62.794 63.100 0.012 0.000 0.793 56 P CB 0.635 32.341 31.700 0.009 0.000 0.984 57 L N 1.112 122.345 121.223 0.017 0.000 2.307 57 L HA 0.233 4.573 4.340 -0.000 0.000 0.282 57 L C 0.801 177.680 176.870 0.014 0.000 1.051 57 L CA -0.285 54.565 54.840 0.017 0.000 0.804 57 L CB 0.425 42.495 42.059 0.018 0.000 1.197 57 L HN 0.204 nan 8.230 nan 0.000 0.431 58 D N 1.295 121.704 120.400 0.015 0.000 2.400 58 D HA 0.073 4.713 4.640 -0.000 0.000 0.243 58 D C -0.282 176.028 176.300 0.016 0.000 1.184 58 D CA 0.433 54.441 54.000 0.014 0.000 0.853 58 D CB 0.061 40.870 40.800 0.014 0.000 0.944 58 D HN 0.197 nan 8.370 nan 0.000 0.501 59 V N -1.499 118.424 119.914 0.016 0.000 2.462 59 V HA 0.338 4.458 4.120 -0.000 0.000 0.288 59 V C -0.212 175.890 176.094 0.014 0.000 1.020 59 V CA -1.374 60.937 62.300 0.017 0.000 0.857 59 V CB 1.313 33.149 31.823 0.021 0.000 1.013 59 V HN 0.009 nan 8.190 nan 0.000 0.431 60 K N 3.226 123.634 120.400 0.013 0.000 2.326 60 K HA 0.554 4.874 4.320 -0.000 0.000 0.275 60 K C -0.247 176.359 176.600 0.010 0.000 1.018 60 K CA -0.622 55.672 56.287 0.010 0.000 0.962 60 K CB 1.644 34.150 32.500 0.009 0.000 0.953 60 K HN 0.488 nan 8.250 nan 0.000 0.475 61 V N 3.034 122.953 119.914 0.007 0.000 2.486 61 V HA 0.057 4.177 4.120 -0.000 0.000 0.290 61 V C 1.418 177.517 176.094 0.008 0.000 0.991 61 V CA 1.766 64.069 62.300 0.006 0.000 1.142 61 V CB -0.440 31.384 31.823 0.003 0.000 0.926 61 V HN 1.180 nan 8.190 nan 0.000 0.472 62 G N 3.587 112.394 108.800 0.011 0.000 2.296 62 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.188 62 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.188 62 G C -0.083 174.827 174.900 0.017 0.000 1.000 62 G CA -0.212 44.895 45.100 0.012 0.000 0.672 62 G HN 0.615 nan 8.290 nan 0.000 0.483 63 D N 0.814 121.226 120.400 0.019 0.000 2.449 63 D HA 0.257 4.897 4.640 -0.000 0.000 0.236 63 D C 0.896 177.214 176.300 0.030 0.000 1.149 63 D CA 0.520 54.534 54.000 0.023 0.000 0.878 63 D CB 0.985 41.800 40.800 0.025 0.000 1.198 63 D HN 0.347 nan 8.370 nan 0.000 0.446 64 I N 1.850 122.436 120.570 0.026 0.000 2.325 64 I HA 0.190 4.360 4.170 -0.000 0.000 0.291 64 I C 0.476 176.613 176.117 0.034 0.000 1.019 64 I CA -0.556 60.761 61.300 0.029 0.000 1.302 64 I CB 1.057 39.067 38.000 0.016 0.000 1.401 64 I HN 0.079 nan 8.210 nan 0.000 0.485 65 V N 4.605 124.551 119.914 0.053 0.000 3.181 65 V HA 0.632 4.752 4.120 -0.000 0.000 0.308 65 V C -0.765 175.351 176.094 0.037 0.000 1.214 65 V CA -0.869 61.467 62.300 0.060 0.000 1.053 65 V CB 2.428 34.309 31.823 0.098 0.000 1.069 65 V HN 0.514 nan 8.190 nan 0.000 0.441 66 I N 2.726 123.301 120.570 0.009 0.000 2.433 66 I HA 0.726 4.896 4.170 -0.000 0.000 0.292 66 I C -0.695 175.410 176.117 -0.020 0.000 1.001 66 I CA -0.358 60.878 61.300 -0.107 0.000 1.119 66 I CB 1.684 39.627 38.000 -0.096 0.000 1.289 66 I HN 0.843 nan 8.210 nan 0.000 0.438 67 F N 3.850 123.802 119.950 0.002 0.000 2.675 67 F HA 0.541 5.068 4.527 -0.000 0.000 0.324 67 F C -0.753 175.050 175.800 0.005 0.000 1.106 67 F CA -1.281 56.721 58.000 0.003 0.000 0.970 67 F CB 1.029 40.030 39.000 0.000 0.000 1.385 67 F HN 0.274 nan 8.300 nan 0.000 0.489 68 N N 1.687 120.610 118.700 0.371 0.000 2.485 68 N HA 0.048 4.788 4.740 -0.000 0.000 0.243 68 N C -0.980 174.742 175.510 0.352 0.000 0.987 68 N CA -0.103 53.096 53.050 0.249 0.000 0.940 68 N CB 0.569 39.138 38.487 0.137 0.000 1.122 68 N HN 0.814 nan 8.380 nan 0.000 0.509 69 D N 3.273 123.914 120.400 0.401 0.000 2.606 69 D HA 0.060 4.700 4.640 -0.000 0.000 0.234 69 D C 0.532 176.925 176.300 0.155 0.000 1.140 69 D CA 0.124 54.311 54.000 0.312 0.000 1.182 69 D CB -0.309 40.681 40.800 0.317 0.000 1.130 69 D HN 0.680 nan 8.370 nan 0.000 0.485 70 G N 1.142 110.012 108.800 0.117 0.000 2.531 70 G HA2 -0.047 3.913 3.960 -0.000 0.000 0.253 70 G HA3 -0.047 3.913 3.960 -0.000 0.000 0.253 70 G C 0.562 175.530 174.900 0.113 0.000 1.439 70 G CA -0.328 44.839 45.100 0.111 0.000 1.056 70 G HN 0.423 nan 8.290 nan 0.000 0.555 71 Y N 0.662 120.970 120.300 0.014 0.000 2.184 71 Y HA 0.067 4.617 4.550 -0.000 0.000 0.290 71 Y C 2.704 178.599 175.900 -0.009 0.000 1.129 71 Y CA 1.905 60.008 58.100 0.004 0.000 1.144 71 Y CB -0.657 37.806 38.460 0.005 0.000 0.995 71 Y HN 0.376 nan 8.280 nan 0.000 0.513 72 G N 0.413 109.141 108.800 -0.120 0.000 2.568 72 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.220 72 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.220 72 G C 0.313 175.075 174.900 -0.231 0.000 1.104 72 G CA 0.893 45.870 45.100 -0.206 0.000 0.738 72 G HN 0.194 nan 8.290 nan 0.000 0.574 73 V N 1.341 121.136 119.914 -0.198 0.000 2.498 73 V HA 0.375 4.495 4.120 -0.000 0.000 0.279 73 V C -0.083 175.889 176.094 -0.205 0.000 1.048 73 V CA -0.402 61.779 62.300 -0.199 0.000 0.967 73 V CB 1.362 33.079 31.823 -0.177 0.000 0.988 73 V HN 0.108 nan 8.190 nan 0.000 0.473 74 K N 2.296 122.584 120.400 -0.187 0.000 2.346 74 K HA 0.695 5.015 4.320 -0.000 0.000 0.238 74 K C -0.561 175.970 176.600 -0.114 0.000 1.039 74 K CA -0.726 55.469 56.287 -0.153 0.000 0.861 74 K CB 2.045 34.453 32.500 -0.154 0.000 1.278 74 K HN 0.556 nan 8.250 nan 0.000 0.460 75 S N 0.486 116.137 115.700 -0.083 0.000 2.521 75 S HA 0.537 5.007 4.470 -0.000 0.000 0.295 75 S C -1.192 173.378 174.600 -0.050 0.000 1.098 75 S CA -0.508 57.656 58.200 -0.060 0.000 0.999 75 S CB 0.827 64.004 63.200 -0.039 0.000 1.034 75 S HN 0.400 nan 8.310 nan 0.000 0.483 76 E N 1.749 121.922 120.200 -0.045 0.000 2.446 76 E HA 0.429 4.779 4.350 -0.000 0.000 0.276 76 E C -1.522 175.061 176.600 -0.028 0.000 0.969 76 E CA -0.837 55.541 56.400 -0.037 0.000 0.800 76 E CB 1.895 31.569 29.700 -0.043 0.000 1.341 76 E HN 0.436 nan 8.360 nan 0.000 0.460 77 K N 1.279 121.665 120.400 -0.023 0.000 2.425 77 K HA 0.458 4.778 4.320 -0.000 0.000 0.259 77 K C -1.292 175.298 176.600 -0.017 0.000 0.978 77 K CA -0.391 55.885 56.287 -0.017 0.000 0.883 77 K CB 0.346 32.838 32.500 -0.013 0.000 1.110 77 K HN 0.231 nan 8.250 nan 0.000 0.436 78 I N 4.211 124.771 120.570 -0.017 0.000 2.382 78 I HA 0.251 4.421 4.170 -0.000 0.000 0.285 78 I C -0.349 175.761 176.117 -0.012 0.000 1.007 78 I CA -0.080 61.211 61.300 -0.016 0.000 1.142 78 I CB 1.617 39.606 38.000 -0.019 0.000 1.289 78 I HN 0.751 nan 8.210 nan 0.000 0.453 79 D N 4.290 124.684 120.400 -0.010 0.000 3.076 79 D HA -0.262 4.378 4.640 -0.000 0.000 0.218 79 D C 0.270 176.566 176.300 -0.006 0.000 1.156 79 D CA 0.924 54.920 54.000 -0.008 0.000 0.921 79 D CB -0.764 40.032 40.800 -0.007 0.000 1.113 79 D HN 0.902 nan 8.370 nan 0.000 0.418 80 N N 0.099 118.795 118.700 -0.007 0.000 2.862 80 N HA -0.189 4.551 4.740 -0.000 0.000 0.246 80 N C -1.076 174.431 175.510 -0.005 0.000 1.101 80 N CA 1.233 54.280 53.050 -0.006 0.000 0.679 80 N CB -0.505 37.979 38.487 -0.004 0.000 0.986 80 N HN 0.410 nan 8.380 nan 0.000 0.557 81 E N 0.080 120.277 120.200 -0.006 0.000 2.383 81 E HA 0.408 4.758 4.350 -0.000 0.000 0.275 81 E C -0.839 175.757 176.600 -0.007 0.000 0.918 81 E CA -0.663 55.734 56.400 -0.004 0.000 0.764 81 E CB 0.834 30.532 29.700 -0.003 0.000 1.252 81 E HN 0.076 nan 8.360 nan 0.000 0.449 82 E N 0.959 121.157 120.200 -0.004 0.000 2.316 82 E HA 0.356 4.706 4.350 -0.000 0.000 0.275 82 E C -0.453 176.140 176.600 -0.011 0.000 1.029 82 E CA -0.288 56.108 56.400 -0.007 0.000 0.871 82 E CB 1.072 30.773 29.700 0.001 0.000 1.022 82 E HN 0.358 nan 8.360 nan 0.000 0.418 83 V N 0.288 120.187 119.914 -0.025 0.000 2.925 83 V HA 0.603 4.723 4.120 -0.000 0.000 0.311 83 V C -0.811 175.245 176.094 -0.064 0.000 1.104 83 V CA -1.147 61.130 62.300 -0.038 0.000 0.954 83 V CB 1.701 33.501 31.823 -0.038 0.000 1.022 83 V HN 0.309 nan 8.190 nan 0.000 0.427 84 L N 3.822 124.988 121.223 -0.094 0.000 2.333 84 L HA 0.718 5.058 4.340 -0.000 0.000 0.269 84 L C -0.364 176.408 176.870 -0.164 0.000 1.010 84 L CA -0.540 54.208 54.840 -0.152 0.000 0.818 84 L CB 1.782 43.696 42.059 -0.242 0.000 1.306 84 L HN 0.626 nan 8.230 nan 0.000 0.430 85 I N 4.066 124.531 120.570 -0.175 0.000 2.503 85 I HA 0.457 4.627 4.170 -0.000 0.000 0.282 85 I C -0.439 175.575 176.117 -0.171 0.000 1.059 85 I CA -0.332 60.875 61.300 -0.155 0.000 1.081 85 I CB 1.338 39.264 38.000 -0.123 0.000 1.210 85 I HN 0.587 nan 8.210 nan 0.000 0.450 86 M N 3.634 123.133 119.600 -0.168 0.000 2.812 86 M HA 0.683 5.163 4.480 -0.000 0.000 0.285 86 M C -0.491 175.755 176.300 -0.090 0.000 1.216 86 M CA -0.663 54.551 55.300 -0.143 0.000 0.749 86 M CB 1.503 33.995 32.600 -0.179 0.000 1.756 86 M HN 0.389 nan 8.290 nan 0.000 0.439 87 S N -1.027 114.640 115.700 -0.056 0.000 2.651 87 S HA 0.328 4.798 4.470 -0.000 0.000 0.291 87 S C 0.696 175.290 174.600 -0.011 0.000 1.141 87 S CA -0.106 58.081 58.200 -0.022 0.000 1.027 87 S CB 1.891 65.091 63.200 -0.000 0.000 1.043 87 S HN 0.842 nan 8.310 nan 0.000 0.530 88 E N 1.377 121.579 120.200 0.004 0.000 2.187 88 E HA -0.211 4.139 4.350 -0.000 0.000 0.199 88 E C 1.580 178.194 176.600 0.023 0.000 1.004 88 E CA 1.674 58.083 56.400 0.015 0.000 0.813 88 E CB -0.366 29.346 29.700 0.019 0.000 0.736 88 E HN 0.726 nan 8.360 nan 0.000 0.468 89 S N 1.131 116.843 115.700 0.021 0.000 2.392 89 S HA -0.236 4.234 4.470 -0.000 0.000 0.225 89 S C 1.514 176.138 174.600 0.039 0.000 1.041 89 S CA 1.605 59.822 58.200 0.028 0.000 1.100 89 S CB -0.621 62.594 63.200 0.025 0.000 1.029 89 S HN 0.382 nan 8.310 nan 0.000 0.424 90 D N 1.282 121.704 120.400 0.035 0.000 2.203 90 D HA -0.052 4.588 4.640 -0.000 0.000 0.199 90 D C 0.641 177.008 176.300 0.111 0.000 0.997 90 D CA 0.647 54.684 54.000 0.063 0.000 0.863 90 D CB -0.544 40.272 40.800 0.026 0.000 0.928 90 D HN 0.408 nan 8.370 nan 0.000 0.458 91 I N 1.211 121.839 120.570 0.096 0.000 2.618 91 I HA -0.073 4.097 4.170 -0.000 0.000 0.284 91 I C 1.473 177.646 176.117 0.093 0.000 1.146 91 I CA -0.099 61.280 61.300 0.131 0.000 1.425 91 I CB 0.879 38.937 38.000 0.096 0.000 1.383 91 I HN -0.108 nan 8.210 nan 0.000 0.562 92 L N 5.699 126.977 121.223 0.092 0.000 2.362 92 L HA 0.412 4.752 4.340 -0.000 0.000 0.204 92 L C 0.900 177.792 176.870 0.036 0.000 1.060 92 L CA 0.367 55.238 54.840 0.053 0.000 0.827 92 L CB -0.135 41.947 42.059 0.039 0.000 1.027 92 L HN 0.809 nan 8.230 nan 0.000 0.474 93 A N -0.486 122.355 122.820 0.035 0.000 2.594 93 A HA 0.764 5.084 4.320 -0.000 0.000 0.307 93 A C -1.668 175.931 177.584 0.025 0.000 1.203 93 A CA -0.427 51.623 52.037 0.022 0.000 0.644 93 A CB 1.230 20.235 19.000 0.009 0.000 1.349 93 A HN -0.043 nan 8.150 nan 0.000 0.510 94 I N 0.472 121.052 120.570 0.016 0.000 2.571 94 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 94 I C -0.995 175.126 176.117 0.007 0.000 1.115 94 I CA -0.893 60.417 61.300 0.016 0.000 1.045 94 I CB 2.110 40.122 38.000 0.019 0.000 1.238 94 I HN 0.342 nan 8.210 nan 0.000 0.424 95 V N 6.191 126.107 119.914 0.004 0.000 2.508 95 V HA 0.247 4.367 4.120 -0.000 0.000 0.281 95 V C 0.308 176.404 176.094 0.002 0.000 1.041 95 V CA 0.141 62.440 62.300 -0.001 0.000 1.016 95 V CB 0.785 32.605 31.823 -0.006 0.000 0.984 95 V HN 0.799 nan 8.190 nan 0.000 0.478 96 E N 2.788 122.988 120.200 0.001 0.000 2.580 96 E HA 0.765 5.115 4.350 -0.000 0.000 0.178 96 E C 0.300 176.900 176.600 0.000 0.000 0.738 96 E CA -0.603 55.798 56.400 0.002 0.000 0.967 96 E CB 0.836 30.537 29.700 0.003 0.000 1.942 96 E HN 0.836 nan 8.360 nan 0.000 0.376 97 A N 0.000 122.820 122.820 0.001 0.000 2.254 97 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 97 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 97 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 97 A HN 0.000 nan 8.150 nan 0.000 0.486