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_R 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 -0.011 0.000 1.140 1 M CA 0.000 55.294 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 N N 1.941 120.634 118.700 -0.011 0.000 2.362 2 N HA 0.863 5.603 4.740 -0.000 0.000 0.299 2 N C -0.586 174.914 175.510 -0.017 0.000 1.170 2 N CA -0.333 52.709 53.050 -0.013 0.000 0.825 2 N CB 1.781 40.261 38.487 -0.011 0.000 1.299 2 N HN 1.342 nan 8.380 nan 0.000 0.502 3 I N -1.720 118.838 120.570 -0.020 0.000 3.244 3 I HA 0.604 4.774 4.170 -0.000 0.000 0.314 3 I C 0.274 176.375 176.117 -0.027 0.000 1.043 3 I CA -0.770 60.514 61.300 -0.026 0.000 1.099 3 I CB -0.152 37.829 38.000 -0.032 0.000 1.449 3 I HN 0.701 nan 8.210 nan 0.000 0.625 4 R N 2.163 122.643 120.500 -0.034 0.000 2.605 4 R HA 0.528 4.868 4.340 -0.000 0.000 0.291 4 R C -2.828 173.440 176.300 -0.053 0.000 1.226 4 R CA -1.685 54.393 56.100 -0.036 0.000 0.981 4 R CB 0.459 30.741 30.300 -0.031 0.000 1.215 4 R HN 0.740 nan 8.270 nan 0.000 0.428 5 P HA 0.004 nan 4.420 nan 0.000 0.276 5 P C -0.723 176.505 177.300 -0.119 0.000 1.264 5 P CA -0.424 62.628 63.100 -0.079 0.000 0.815 5 P CB 0.689 32.352 31.700 -0.061 0.000 1.121 6 L N 1.874 122.983 121.223 -0.189 0.000 2.488 6 L HA 0.208 4.548 4.340 -0.000 0.000 0.250 6 L C -0.787 175.710 176.870 -0.622 0.000 1.280 6 L CA -0.343 54.263 54.840 -0.391 0.000 0.929 6 L CB -1.561 40.242 42.059 -0.427 0.000 1.200 6 L HN 0.786 nan 8.230 nan 0.000 0.495 7 H N 0.974 120.036 119.070 -0.015 0.000 3.164 7 H HA -0.225 4.331 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 1.073 57.114 56.048 -0.012 0.000 0.790 7 H CB -1.045 28.711 29.762 -0.009 0.000 1.369 7 H HN 0.789 nan 8.280 nan 0.000 0.275 8 D N -0.414 120.077 120.400 0.152 0.000 2.304 8 D HA -0.253 4.387 4.640 -0.000 0.000 0.162 8 D C -0.140 176.185 176.300 0.041 0.000 1.458 8 D CA 1.825 55.883 54.000 0.097 0.000 1.334 8 D CB -0.366 40.517 40.800 0.138 0.000 1.250 8 D HN 0.825 nan 8.370 nan 0.000 0.458 9 R N 0.381 120.887 120.500 0.010 0.000 2.248 9 R HA 0.490 4.830 4.340 -0.000 0.000 0.328 9 R C -0.539 175.735 176.300 -0.043 0.000 1.067 9 R CA -0.306 55.769 56.100 -0.041 0.000 0.924 9 R CB 1.128 31.374 30.300 -0.090 0.000 1.013 9 R HN 0.119 nan 8.270 nan 0.000 0.454 10 V N 5.606 125.490 119.914 -0.050 0.000 2.495 10 V HA 0.458 4.578 4.120 -0.000 0.000 0.298 10 V C 0.645 176.698 176.094 -0.069 0.000 1.031 10 V CA -0.773 61.499 62.300 -0.047 0.000 0.871 10 V CB 2.201 34.004 31.823 -0.033 0.000 0.988 10 V HN 0.557 nan 8.190 nan 0.000 0.432 11 I N 5.567 126.105 120.570 -0.055 0.000 2.315 11 I HA 0.556 4.726 4.170 -0.000 0.000 0.291 11 I C 0.080 176.170 176.117 -0.045 0.000 1.006 11 I CA -0.265 61.000 61.300 -0.059 0.000 1.265 11 I CB 1.463 39.435 38.000 -0.046 0.000 1.387 11 I HN 0.610 nan 8.210 nan 0.000 0.475 12 V N 3.704 123.583 119.914 -0.058 0.000 3.119 12 V HA 0.730 4.850 4.120 -0.000 0.000 0.309 12 V C -1.186 174.903 176.094 -0.009 0.000 1.304 12 V CA -0.894 61.393 62.300 -0.022 0.000 1.057 12 V CB 2.246 34.061 31.823 -0.013 0.000 1.150 12 V HN 0.803 nan 8.190 nan 0.000 0.474 13 K N 0.513 120.937 120.400 0.040 0.000 2.619 13 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 13 K C -0.502 176.163 176.600 0.108 0.000 0.987 13 K CA -0.706 55.612 56.287 0.051 0.000 0.844 13 K CB 2.303 34.822 32.500 0.031 0.000 1.237 13 K HN 0.864 nan 8.250 nan 0.000 0.447 14 R N 2.059 122.645 120.500 0.144 0.000 3.127 14 R HA 0.070 4.410 4.340 -0.000 0.000 0.290 14 R C -0.453 175.901 176.300 0.090 0.000 1.089 14 R CA 0.790 57.000 56.100 0.183 0.000 1.188 14 R CB 0.533 30.944 30.300 0.185 0.000 1.175 14 R HN 0.806 nan 8.270 nan 0.000 0.550 15 K N -0.150 120.284 120.400 0.056 0.000 1.850 15 K HA 0.231 4.551 4.320 -0.000 0.000 0.251 15 K C -0.992 175.616 176.600 0.014 0.000 0.971 15 K CA -0.918 55.384 56.287 0.026 0.000 0.853 15 K CB 0.343 32.849 32.500 0.010 0.000 1.870 15 K HN 0.412 nan 8.250 nan 0.000 0.704 16 E N 2.311 122.513 120.200 0.003 0.000 2.292 16 E HA 0.078 4.428 4.350 -0.000 0.000 0.265 16 E C -0.578 176.018 176.600 -0.007 0.000 1.093 16 E CA 0.051 56.451 56.400 -0.001 0.000 0.922 16 E CB 0.224 29.922 29.700 -0.003 0.000 1.001 16 E HN 0.194 nan 8.360 nan 0.000 0.444 17 V N 3.986 123.899 119.914 -0.001 0.000 2.521 17 V HA -0.064 4.056 4.120 -0.000 0.000 0.286 17 V C 0.932 177.022 176.094 -0.006 0.000 1.034 17 V CA 0.056 62.354 62.300 -0.004 0.000 1.045 17 V CB -0.278 31.548 31.823 0.005 0.000 0.974 17 V HN 0.769 nan 8.190 nan 0.000 0.480 18 E N 2.121 122.314 120.200 -0.011 0.000 2.149 18 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 18 E C 0.273 176.868 176.600 -0.008 0.000 1.384 18 E CA 0.366 56.761 56.400 -0.010 0.000 0.698 18 E CB -0.891 28.805 29.700 -0.006 0.000 1.086 18 E HN 0.853 nan 8.360 nan 0.000 0.338 19 T N 1.571 116.119 114.554 -0.009 0.000 2.928 19 T HA 0.041 4.391 4.350 -0.000 0.000 0.305 19 T C 0.497 175.193 174.700 -0.007 0.000 1.035 19 T CA -0.113 61.982 62.100 -0.007 0.000 1.145 19 T CB 0.461 69.324 68.868 -0.009 0.000 0.963 19 T HN 0.051 nan 8.240 nan 0.000 0.545 20 K N 2.896 123.293 120.400 -0.005 0.000 2.167 20 K HA 0.238 4.558 4.320 -0.000 0.000 0.275 20 K C 0.907 177.504 176.600 -0.005 0.000 1.103 20 K CA -0.126 56.158 56.287 -0.004 0.000 0.963 20 K CB -0.028 32.470 32.500 -0.003 0.000 1.243 20 K HN 0.689 nan 8.250 nan 0.000 0.407 21 S N -0.095 115.601 115.700 -0.006 0.000 2.298 21 S HA 0.187 4.657 4.470 -0.000 0.000 0.249 21 S C 0.649 175.245 174.600 -0.006 0.000 0.952 21 S CA -0.185 58.012 58.200 -0.006 0.000 1.557 21 S CB -0.161 63.035 63.200 -0.006 0.000 1.218 21 S HN 0.381 nan 8.310 nan 0.000 0.613 22 A N 1.434 124.250 122.820 -0.007 0.000 2.492 22 A HA 0.571 4.891 4.320 -0.000 0.000 0.236 22 A C 1.667 179.247 177.584 -0.006 0.000 1.078 22 A CA 0.623 52.655 52.037 -0.007 0.000 0.773 22 A CB -1.142 17.853 19.000 -0.008 0.000 1.023 22 A HN 1.945 nan 8.150 nan 0.000 0.504 23 G N -0.657 108.140 108.800 -0.006 0.000 2.166 23 G HA2 0.088 4.048 3.960 -0.000 0.000 0.260 23 G HA3 0.088 4.048 3.960 -0.000 0.000 0.260 23 G C 1.694 176.591 174.900 -0.004 0.000 0.986 23 G CA 1.217 46.314 45.100 -0.005 0.000 0.683 23 G HN 2.924 nan 8.290 nan 0.000 0.527 24 G N -0.200 108.597 108.800 -0.005 0.000 3.594 24 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.285 24 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.285 24 G C 1.225 176.123 174.900 -0.004 0.000 1.551 24 G CA 0.810 45.908 45.100 -0.004 0.000 1.061 24 G HN 1.168 nan 8.290 nan 0.000 0.624 25 I N 2.232 122.800 120.570 -0.003 0.000 2.617 25 I HA 0.067 4.237 4.170 -0.000 0.000 0.256 25 I C 1.360 177.475 176.117 -0.003 0.000 1.167 25 I CA 0.284 61.582 61.300 -0.003 0.000 1.469 25 I CB -0.355 37.644 38.000 -0.002 0.000 1.098 25 I HN 0.181 nan 8.210 nan 0.000 0.436 26 V N 3.574 123.486 119.914 -0.003 0.000 2.584 26 V HA -0.150 3.970 4.120 -0.000 0.000 0.303 26 V C 0.454 176.547 176.094 -0.003 0.000 1.035 26 V CA 0.320 62.618 62.300 -0.003 0.000 1.172 26 V CB 0.550 32.371 31.823 -0.003 0.000 0.896 26 V HN 0.279 nan 8.190 nan 0.000 0.486 27 L N 5.768 126.990 121.223 -0.003 0.000 2.422 27 L HA 0.229 4.569 4.340 -0.000 0.000 0.256 27 L C 1.016 177.885 176.870 -0.003 0.000 1.202 27 L CA -0.110 54.729 54.840 -0.003 0.000 1.119 27 L CB 0.395 42.453 42.059 -0.002 0.000 1.383 27 L HN 0.878 nan 8.230 nan 0.000 0.411 28 T N 2.643 117.195 114.554 -0.003 0.000 2.704 28 T HA 0.089 4.439 4.350 -0.000 0.000 0.271 28 T C 0.843 175.541 174.700 -0.003 0.000 1.000 28 T CA 0.240 62.338 62.100 -0.003 0.000 1.216 28 T CB -0.102 68.763 68.868 -0.005 0.000 0.961 28 T HN 0.731 nan 8.240 nan 0.000 0.515 29 G N 3.855 112.654 108.800 -0.002 0.000 2.483 29 G HA2 0.308 4.268 3.960 -0.000 0.000 0.248 29 G HA3 0.308 4.268 3.960 -0.000 0.000 0.248 29 G C 0.272 175.172 174.900 -0.001 0.000 1.248 29 G CA -0.643 44.456 45.100 -0.001 0.000 0.838 29 G HN 0.818 nan 8.290 nan 0.000 0.566 30 S N 0.990 116.690 115.700 -0.000 0.000 2.898 30 S HA 0.217 4.687 4.470 -0.000 0.000 0.324 30 S C 1.477 176.077 174.600 0.001 0.000 1.171 30 S CA -0.043 58.157 58.200 0.000 0.000 1.288 30 S CB -0.653 62.548 63.200 0.002 0.000 1.490 30 S HN 0.950 nan 8.310 nan 0.000 0.570 31 A N 4.288 127.109 122.820 0.000 0.000 2.305 31 A HA 0.499 4.819 4.320 -0.000 0.000 0.236 31 A C 1.337 178.923 177.584 0.002 0.000 1.392 31 A CA 0.444 52.482 52.037 0.001 0.000 1.205 31 A CB -1.534 17.466 19.000 -0.000 0.000 0.881 31 A HN 2.058 nan 8.150 nan 0.000 0.558 32 A N -2.917 119.905 122.820 0.004 0.000 3.115 32 A HA 0.164 4.484 4.320 -0.000 0.000 0.255 32 A C 0.612 178.200 177.584 0.007 0.000 1.380 32 A CA 0.936 52.977 52.037 0.006 0.000 0.806 32 A CB -1.989 17.015 19.000 0.006 0.000 1.044 32 A HN 2.283 nan 8.150 nan 0.000 0.589 33 A N -1.095 121.728 122.820 0.005 0.000 2.344 33 A HA 0.955 5.275 4.320 -0.000 0.000 0.307 33 A C -0.018 177.570 177.584 0.006 0.000 1.151 33 A CA 0.171 52.210 52.037 0.005 0.000 0.842 33 A CB 1.064 20.064 19.000 -0.001 0.000 1.350 33 A HN 1.113 nan 8.150 nan 0.000 0.459 34 K N -0.846 119.557 120.400 0.006 0.000 2.263 34 K HA 0.688 5.008 4.320 -0.000 0.000 0.249 34 K C -0.385 176.211 176.600 -0.007 0.000 1.076 34 K CA -0.311 55.982 56.287 0.011 0.000 0.884 34 K CB 1.877 34.395 32.500 0.030 0.000 1.394 34 K HN 0.721 nan 8.250 nan 0.000 0.476 35 S N -1.184 114.513 115.700 -0.005 0.000 2.608 35 S HA 0.408 4.878 4.470 -0.000 0.000 0.291 35 S C 0.270 174.792 174.600 -0.131 0.000 1.146 35 S CA -0.036 58.134 58.200 -0.051 0.000 1.043 35 S CB 0.733 63.916 63.200 -0.028 0.000 1.037 35 S HN 0.672 nan 8.310 nan 0.000 0.520 36 T N 1.201 115.581 114.554 -0.290 0.000 2.975 36 T HA 0.397 4.747 4.350 -0.000 0.000 0.257 36 T C 0.470 174.557 174.700 -1.021 0.000 1.003 36 T CA -0.287 61.395 62.100 -0.696 0.000 0.932 36 T CB 0.091 68.683 68.868 -0.460 0.000 1.087 36 T HN 0.408 nan 8.240 nan 0.000 0.512 37 R N 1.046 121.269 120.500 -0.462 0.000 2.528 37 R HA 0.816 5.156 4.340 -0.000 0.000 0.271 37 R C 0.566 176.824 176.300 -0.069 0.000 1.056 37 R CA 0.359 56.294 56.100 -0.274 0.000 1.117 37 R CB 1.037 31.261 30.300 -0.126 0.000 1.085 37 R HN 0.477 nan 8.270 nan 0.000 0.530 38 G N -0.579 108.265 108.800 0.075 0.000 2.600 38 G HA2 0.376 4.336 3.960 -0.000 0.000 0.293 38 G HA3 0.376 4.336 3.960 -0.000 0.000 0.293 38 G C -1.673 173.298 174.900 0.118 0.000 1.408 38 G CA -0.549 44.660 45.100 0.183 0.000 0.782 38 G HN 0.441 nan 8.290 nan 0.000 0.482 39 E N 0.019 120.276 120.200 0.095 0.000 2.199 39 E HA 0.510 4.860 4.350 -0.000 0.000 0.265 39 E C -0.445 176.183 176.600 0.047 0.000 0.882 39 E CA -0.637 55.798 56.400 0.059 0.000 0.759 39 E CB 2.175 31.898 29.700 0.039 0.000 1.148 39 E HN 0.291 nan 8.360 nan 0.000 0.412 40 V N 6.304 126.242 119.914 0.040 0.000 2.617 40 V HA -0.056 4.064 4.120 -0.000 0.000 0.304 40 V C 1.087 177.189 176.094 0.013 0.000 1.040 40 V CA 0.816 63.131 62.300 0.024 0.000 1.149 40 V CB 0.465 32.301 31.823 0.022 0.000 0.914 40 V HN 0.773 nan 8.190 nan 0.000 0.487 41 L N 3.487 124.712 121.223 0.003 0.000 2.600 41 L HA 0.590 4.930 4.340 -0.000 0.000 0.213 41 L C 0.786 177.652 176.870 -0.006 0.000 1.045 41 L CA 0.644 55.483 54.840 -0.002 0.000 0.863 41 L CB 0.147 42.202 42.059 -0.006 0.000 1.189 41 L HN 0.700 nan 8.230 nan 0.000 0.484 42 A N 0.067 122.880 122.820 -0.012 0.000 2.539 42 A HA 0.753 5.073 4.320 -0.000 0.000 0.296 42 A C -1.365 176.211 177.584 -0.013 0.000 1.073 42 A CA -0.386 51.643 52.037 -0.014 0.000 0.700 42 A CB 2.107 21.094 19.000 -0.022 0.000 1.296 42 A HN -0.170 nan 8.150 nan 0.000 0.405 43 V N 0.989 120.897 119.914 -0.009 0.000 2.577 43 V HA 0.647 4.767 4.120 -0.000 0.000 0.303 43 V C 0.794 176.887 176.094 -0.002 0.000 1.042 43 V CA -0.227 62.071 62.300 -0.004 0.000 0.872 43 V CB 1.579 33.405 31.823 0.004 0.000 0.998 43 V HN 1.338 nan 8.190 nan 0.000 0.423 44 G N 2.639 111.439 108.800 -0.000 0.000 2.467 44 G HA2 0.225 4.185 3.960 -0.000 0.000 0.257 44 G HA3 0.225 4.185 3.960 -0.000 0.000 0.257 44 G C 0.814 175.742 174.900 0.047 0.000 1.227 44 G CA -0.325 44.781 45.100 0.010 0.000 0.835 44 G HN 0.693 nan 8.290 nan 0.000 0.556 45 N N 0.961 119.702 118.700 0.069 0.000 2.100 45 N HA -0.171 4.569 4.740 -0.000 0.000 0.199 45 N C 1.156 176.702 175.510 0.061 0.000 1.017 45 N CA 2.126 55.218 53.050 0.069 0.000 0.890 45 N CB -0.493 38.052 38.487 0.096 0.000 1.080 45 N HN 1.128 nan 8.380 nan 0.000 0.525 46 G N -1.171 107.683 108.800 0.089 0.000 2.358 46 G HA2 0.144 4.104 3.960 -0.000 0.000 0.303 46 G HA3 0.144 4.104 3.960 -0.000 0.000 0.303 46 G C -1.022 173.891 174.900 0.021 0.000 1.537 46 G CA -0.659 44.471 45.100 0.050 0.000 0.928 46 G HN 0.370 nan 8.290 nan 0.000 0.656 47 R N -0.327 120.177 120.500 0.005 0.000 2.705 47 R HA 0.101 4.441 4.340 -0.000 0.000 0.264 47 R C 0.420 176.663 176.300 -0.096 0.000 0.988 47 R CA 0.665 56.742 56.100 -0.038 0.000 1.103 47 R CB -0.014 30.275 30.300 -0.017 0.000 0.950 47 R HN 0.453 nan 8.270 nan 0.000 0.427 48 I N 3.939 124.417 120.570 -0.154 0.000 4.240 48 I HA 0.045 4.215 4.170 -0.000 0.000 0.331 48 I C 0.360 176.420 176.117 -0.096 0.000 1.381 48 I CA -0.383 60.824 61.300 -0.155 0.000 1.136 48 I CB 0.258 38.098 38.000 -0.266 0.000 1.137 48 I HN 0.474 nan 8.210 nan 0.000 0.411 49 L N 1.760 122.940 121.223 -0.071 0.000 2.498 49 L HA -0.140 4.200 4.340 -0.000 0.000 0.293 49 L C 1.350 178.200 176.870 -0.034 0.000 1.271 49 L CA 0.935 55.749 54.840 -0.043 0.000 0.831 49 L CB -0.072 41.971 42.059 -0.027 0.000 1.091 49 L HN 0.369 nan 8.230 nan 0.000 0.535 50 E N 1.030 121.216 120.200 -0.024 0.000 2.660 50 E HA -0.388 3.962 4.350 -0.000 0.000 0.260 50 E C 0.895 177.482 176.600 -0.020 0.000 1.122 50 E CA 0.712 57.101 56.400 -0.018 0.000 0.755 50 E CB -0.549 29.142 29.700 -0.014 0.000 1.345 50 E HN 0.877 nan 8.360 nan 0.000 0.421 51 N N -1.276 117.409 118.700 -0.026 0.000 3.535 51 N HA -0.287 4.453 4.740 -0.000 0.000 0.197 51 N C 0.502 175.998 175.510 -0.025 0.000 0.207 51 N CA 2.917 55.952 53.050 -0.026 0.000 2.472 51 N CB -1.677 36.799 38.487 -0.018 0.000 1.267 51 N HN 0.649 nan 8.380 nan 0.000 0.388 52 G N 1.153 109.942 108.800 -0.018 0.000 2.147 52 G HA2 0.246 4.206 3.960 -0.000 0.000 0.269 52 G HA3 0.246 4.206 3.960 -0.000 0.000 0.269 52 G C -0.070 174.819 174.900 -0.018 0.000 0.912 52 G CA 1.209 46.299 45.100 -0.016 0.000 1.057 52 G HN 0.907 nan 8.290 nan 0.000 0.364 53 E N -0.197 119.992 120.200 -0.019 0.000 9.238 53 E HA -0.199 4.151 4.350 -0.000 0.000 0.434 53 E C -0.339 176.244 176.600 -0.029 0.000 1.429 53 E CA 1.048 57.437 56.400 -0.019 0.000 2.485 53 E CB -0.661 29.031 29.700 -0.014 0.000 1.045 53 E HN 0.759 nan 8.360 nan 0.000 0.377 54 V N 1.487 121.385 119.914 -0.027 0.000 2.443 54 V HA 0.200 4.320 4.120 -0.000 0.000 0.272 54 V C -0.386 175.695 176.094 -0.022 0.000 1.002 54 V CA -0.831 61.447 62.300 -0.038 0.000 0.840 54 V CB 1.110 32.907 31.823 -0.044 0.000 1.042 54 V HN 0.564 nan 8.190 nan 0.000 0.446 55 K N 4.931 125.319 120.400 -0.019 0.000 2.472 55 K HA 0.183 4.503 4.320 -0.000 0.000 0.280 55 K C -2.398 174.201 176.600 -0.001 0.000 1.028 55 K CA -0.745 55.537 56.287 -0.008 0.000 1.045 55 K CB 0.621 33.117 32.500 -0.007 0.000 0.902 55 K HN 0.322 nan 8.250 nan 0.000 0.478 56 P HA 0.070 nan 4.420 nan 0.000 0.274 56 P C -0.263 177.044 177.300 0.013 0.000 1.264 56 P CA -0.320 62.786 63.100 0.011 0.000 0.795 56 P CB 0.603 32.308 31.700 0.009 0.000 1.064 57 L N 0.535 121.767 121.223 0.016 0.000 2.317 57 L HA 0.265 4.605 4.340 -0.000 0.000 0.281 57 L C 0.650 177.529 176.870 0.014 0.000 1.024 57 L CA -0.456 54.394 54.840 0.017 0.000 0.810 57 L CB 0.817 42.888 42.059 0.019 0.000 1.240 57 L HN 0.169 nan 8.230 nan 0.000 0.427 58 D N 1.405 121.813 120.400 0.015 0.000 2.355 58 D HA 0.050 4.690 4.640 -0.000 0.000 0.253 58 D C -0.124 176.186 176.300 0.016 0.000 1.187 58 D CA 0.509 54.517 54.000 0.014 0.000 0.900 58 D CB -0.028 40.781 40.800 0.014 0.000 0.915 58 D HN 0.209 nan 8.370 nan 0.000 0.516 59 V N -1.756 118.168 119.914 0.016 0.000 2.524 59 V HA 0.371 4.491 4.120 -0.000 0.000 0.297 59 V C -0.338 175.765 176.094 0.014 0.000 1.035 59 V CA -1.347 60.964 62.300 0.018 0.000 0.867 59 V CB 1.631 33.467 31.823 0.022 0.000 1.004 59 V HN 0.007 nan 8.190 nan 0.000 0.426 60 K N 3.530 123.938 120.400 0.013 0.000 2.185 60 K HA 0.655 4.975 4.320 -0.000 0.000 0.271 60 K C -0.306 176.301 176.600 0.011 0.000 1.013 60 K CA -0.681 55.612 56.287 0.011 0.000 0.943 60 K CB 1.771 34.277 32.500 0.010 0.000 0.998 60 K HN 0.525 nan 8.250 nan 0.000 0.468 61 V N 2.568 122.487 119.914 0.008 0.000 2.584 61 V HA 0.046 4.166 4.120 -0.000 0.000 0.303 61 V C 1.493 177.593 176.094 0.009 0.000 1.035 61 V CA 1.771 64.076 62.300 0.007 0.000 1.172 61 V CB -0.252 31.573 31.823 0.004 0.000 0.896 61 V HN 1.185 nan 8.190 nan 0.000 0.486 62 G N 3.413 112.220 108.800 0.012 0.000 2.218 62 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.216 62 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.216 62 G C -0.027 174.883 174.900 0.017 0.000 0.994 62 G CA -0.048 45.060 45.100 0.013 0.000 0.637 62 G HN 0.660 nan 8.290 nan 0.000 0.505 63 D N 0.649 121.060 120.400 0.019 0.000 2.419 63 D HA 0.271 4.911 4.640 -0.000 0.000 0.236 63 D C 0.944 177.262 176.300 0.029 0.000 1.165 63 D CA 0.487 54.500 54.000 0.022 0.000 0.882 63 D CB 0.852 41.667 40.800 0.024 0.000 1.201 63 D HN 0.359 nan 8.370 nan 0.000 0.443 64 I N 1.548 122.133 120.570 0.025 0.000 2.331 64 I HA 0.203 4.373 4.170 -0.000 0.000 0.292 64 I C 0.364 176.499 176.117 0.031 0.000 0.998 64 I CA -0.604 60.711 61.300 0.026 0.000 1.267 64 I CB 1.219 39.227 38.000 0.013 0.000 1.386 64 I HN 0.078 nan 8.210 nan 0.000 0.476 65 V N 4.716 124.659 119.914 0.048 0.000 3.159 65 V HA 0.615 4.735 4.120 -0.000 0.000 0.308 65 V C -0.713 175.401 176.094 0.033 0.000 1.190 65 V CA -0.845 61.488 62.300 0.055 0.000 1.037 65 V CB 2.323 34.202 31.823 0.094 0.000 1.060 65 V HN 0.510 nan 8.190 nan 0.000 0.437 66 I N 3.248 123.821 120.570 0.006 0.000 2.412 66 I HA 0.722 4.892 4.170 -0.000 0.000 0.296 66 I C -0.648 175.470 176.117 0.002 0.000 0.987 66 I CA -0.372 60.872 61.300 -0.095 0.000 1.180 66 I CB 1.641 39.593 38.000 -0.080 0.000 1.340 66 I HN 0.846 nan 8.210 nan 0.000 0.455 67 F N 3.978 123.929 119.950 0.003 0.000 2.643 67 F HA 0.483 5.010 4.527 -0.000 0.000 0.314 67 F C -0.828 174.976 175.800 0.005 0.000 1.096 67 F CA -1.362 56.640 58.000 0.003 0.000 0.953 67 F CB 1.032 40.033 39.000 0.001 0.000 1.345 67 F HN 0.288 nan 8.300 nan 0.000 0.468 68 N N 2.114 121.039 118.700 0.374 0.000 2.500 68 N HA 0.038 4.778 4.740 -0.000 0.000 0.236 68 N C -1.029 174.692 175.510 0.352 0.000 1.022 68 N CA -0.037 53.167 53.050 0.256 0.000 0.935 68 N CB 0.403 38.974 38.487 0.140 0.000 1.147 68 N HN 0.808 nan 8.380 nan 0.000 0.512 69 D N 3.196 123.849 120.400 0.422 0.000 2.429 69 D HA 0.130 4.770 4.640 -0.000 0.000 0.253 69 D C 0.287 176.680 176.300 0.155 0.000 1.294 69 D CA 0.143 54.335 54.000 0.320 0.000 1.063 69 D CB -0.044 40.982 40.800 0.376 0.000 1.096 69 D HN 0.693 nan 8.370 nan 0.000 0.516 70 G N 1.946 110.810 108.800 0.106 0.000 2.890 70 G HA2 0.011 3.971 3.960 -0.000 0.000 0.189 70 G HA3 0.011 3.971 3.960 -0.000 0.000 0.189 70 G C 0.450 175.417 174.900 0.111 0.000 1.342 70 G CA -0.345 44.819 45.100 0.108 0.000 1.026 70 G HN 0.417 nan 8.290 nan 0.000 0.579 71 Y N 0.950 121.256 120.300 0.010 0.000 2.163 71 Y HA 0.028 4.578 4.550 0.000 0.000 0.288 71 Y C 2.700 178.593 175.900 -0.011 0.000 1.136 71 Y CA 2.097 60.197 58.100 0.001 0.000 1.147 71 Y CB -0.633 37.829 38.460 0.003 0.000 0.987 71 Y HN 0.378 nan 8.280 nan 0.000 0.509 72 G N 0.289 109.040 108.800 -0.080 0.000 2.532 72 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.222 72 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.222 72 G C 0.461 175.230 174.900 -0.219 0.000 1.102 72 G CA 0.981 45.977 45.100 -0.172 0.000 0.742 72 G HN 0.201 nan 8.290 nan 0.000 0.577 73 V N 0.873 120.673 119.914 -0.190 0.000 2.649 73 V HA 0.417 4.537 4.120 -0.000 0.000 0.292 73 V C 0.048 176.019 176.094 -0.206 0.000 1.055 73 V CA -0.301 61.876 62.300 -0.205 0.000 1.023 73 V CB 1.455 33.155 31.823 -0.205 0.000 0.992 73 V HN 0.120 nan 8.190 nan 0.000 0.480 74 K N 1.778 122.067 120.400 -0.184 0.000 2.372 74 K HA 0.750 5.070 4.320 -0.000 0.000 0.251 74 K C -0.700 175.832 176.600 -0.115 0.000 1.055 74 K CA -0.735 55.462 56.287 -0.150 0.000 0.879 74 K CB 1.979 34.389 32.500 -0.150 0.000 1.384 74 K HN 0.615 nan 8.250 nan 0.000 0.465 75 S N 0.063 115.713 115.700 -0.084 0.000 2.540 75 S HA 0.603 5.073 4.470 -0.000 0.000 0.275 75 S C -1.425 173.146 174.600 -0.049 0.000 1.123 75 S CA -0.528 57.635 58.200 -0.062 0.000 0.907 75 S CB 1.137 64.311 63.200 -0.042 0.000 1.081 75 S HN 0.416 nan 8.310 nan 0.000 0.476 76 E N 1.285 121.459 120.200 -0.043 0.000 2.460 76 E HA 0.443 4.793 4.350 -0.000 0.000 0.277 76 E C -1.603 174.981 176.600 -0.026 0.000 1.010 76 E CA -0.800 55.579 56.400 -0.034 0.000 0.838 76 E CB 1.708 31.385 29.700 -0.039 0.000 1.448 76 E HN 0.418 nan 8.360 nan 0.000 0.462 77 K N 1.229 121.616 120.400 -0.021 0.000 2.521 77 K HA 0.419 4.739 4.320 -0.000 0.000 0.248 77 K C -1.322 175.269 176.600 -0.016 0.000 0.978 77 K CA -0.331 55.946 56.287 -0.016 0.000 0.947 77 K CB 0.169 32.662 32.500 -0.012 0.000 1.165 77 K HN 0.212 nan 8.250 nan 0.000 0.445 78 I N 4.095 124.655 120.570 -0.016 0.000 2.328 78 I HA 0.235 4.405 4.170 -0.000 0.000 0.287 78 I C -0.236 175.875 176.117 -0.011 0.000 1.012 78 I CA 0.013 61.304 61.300 -0.015 0.000 1.195 78 I CB 1.347 39.336 38.000 -0.018 0.000 1.350 78 I HN 0.710 nan 8.210 nan 0.000 0.464 79 D N 4.592 124.987 120.400 -0.010 0.000 3.041 79 D HA -0.259 4.381 4.640 -0.000 0.000 0.220 79 D C 0.457 176.753 176.300 -0.006 0.000 1.157 79 D CA 0.847 54.843 54.000 -0.007 0.000 0.876 79 D CB -0.910 39.886 40.800 -0.006 0.000 1.107 79 D HN 0.896 nan 8.370 nan 0.000 0.422 80 N N -0.153 118.543 118.700 -0.006 0.000 2.862 80 N HA -0.204 4.536 4.740 -0.000 0.000 0.248 80 N C -0.952 174.556 175.510 -0.004 0.000 1.116 80 N CA 1.300 54.347 53.050 -0.005 0.000 0.727 80 N CB -0.469 38.016 38.487 -0.004 0.000 1.083 80 N HN 0.434 nan 8.380 nan 0.000 0.555 81 E N 0.379 120.576 120.200 -0.005 0.000 2.256 81 E HA 0.414 4.764 4.350 -0.000 0.000 0.267 81 E C -0.507 176.090 176.600 -0.005 0.000 0.892 81 E CA -0.629 55.769 56.400 -0.003 0.000 0.775 81 E CB 1.062 30.761 29.700 -0.002 0.000 1.207 81 E HN 0.074 nan 8.360 nan 0.000 0.420 82 E N 0.915 121.114 120.200 -0.002 0.000 2.354 82 E HA 0.370 4.720 4.350 -0.000 0.000 0.269 82 E C -0.507 176.088 176.600 -0.007 0.000 1.036 82 E CA -0.248 56.150 56.400 -0.004 0.000 0.876 82 E CB 1.192 30.894 29.700 0.004 0.000 1.009 82 E HN 0.351 nan 8.360 nan 0.000 0.416 83 V N -0.372 119.531 119.914 -0.019 0.000 3.120 83 V HA 0.553 4.673 4.120 -0.000 0.000 0.303 83 V C -1.165 174.895 176.094 -0.058 0.000 1.238 83 V CA -1.159 61.122 62.300 -0.031 0.000 1.008 83 V CB 1.642 33.445 31.823 -0.033 0.000 1.064 83 V HN 0.310 nan 8.190 nan 0.000 0.434 84 L N 3.235 124.405 121.223 -0.088 0.000 2.354 84 L HA 0.730 5.070 4.340 -0.000 0.000 0.269 84 L C -0.422 176.351 176.870 -0.162 0.000 1.005 84 L CA -0.578 54.172 54.840 -0.151 0.000 0.819 84 L CB 1.798 43.708 42.059 -0.249 0.000 1.311 84 L HN 0.634 nan 8.230 nan 0.000 0.423 85 I N 4.351 124.819 120.570 -0.170 0.000 2.468 85 I HA 0.485 4.655 4.170 -0.000 0.000 0.284 85 I C -0.460 175.558 176.117 -0.166 0.000 1.038 85 I CA -0.323 60.888 61.300 -0.148 0.000 1.083 85 I CB 1.304 39.234 38.000 -0.117 0.000 1.223 85 I HN 0.602 nan 8.210 nan 0.000 0.443 86 M N 3.697 123.199 119.600 -0.163 0.000 2.745 86 M HA 0.646 5.126 4.480 -0.000 0.000 0.290 86 M C -0.471 175.777 176.300 -0.086 0.000 1.262 86 M CA -0.676 54.539 55.300 -0.142 0.000 0.795 86 M CB 1.550 34.038 32.600 -0.186 0.000 1.758 86 M HN 0.385 nan 8.290 nan 0.000 0.461 87 S N -0.813 114.854 115.700 -0.055 0.000 2.646 87 S HA 0.271 4.741 4.470 -0.000 0.000 0.276 87 S C 0.734 175.329 174.600 -0.010 0.000 1.222 87 S CA -0.089 58.099 58.200 -0.020 0.000 1.014 87 S CB 1.723 64.923 63.200 -0.001 0.000 0.991 87 S HN 0.854 nan 8.310 nan 0.000 0.533 88 E N 1.594 121.797 120.200 0.006 0.000 2.187 88 E HA -0.204 4.146 4.350 -0.000 0.000 0.199 88 E C 1.645 178.258 176.600 0.023 0.000 1.004 88 E CA 1.596 58.005 56.400 0.015 0.000 0.813 88 E CB -0.371 29.341 29.700 0.019 0.000 0.736 88 E HN 0.746 nan 8.360 nan 0.000 0.468 89 S N 1.221 116.933 115.700 0.020 0.000 2.389 89 S HA -0.241 4.229 4.470 -0.000 0.000 0.229 89 S C 1.478 176.099 174.600 0.035 0.000 1.048 89 S CA 1.758 59.973 58.200 0.026 0.000 1.117 89 S CB -0.570 62.644 63.200 0.023 0.000 1.020 89 S HN 0.404 nan 8.310 nan 0.000 0.430 90 D N 1.142 121.560 120.400 0.031 0.000 2.182 90 D HA -0.000 4.640 4.640 -0.000 0.000 0.201 90 D C 0.644 177.003 176.300 0.099 0.000 0.986 90 D CA 0.542 54.574 54.000 0.053 0.000 0.847 90 D CB -0.458 40.351 40.800 0.015 0.000 0.942 90 D HN 0.403 nan 8.370 nan 0.000 0.467 91 I N 1.656 122.278 120.570 0.086 0.000 2.587 91 I HA -0.064 4.106 4.170 -0.000 0.000 0.284 91 I C 1.497 177.668 176.117 0.091 0.000 1.134 91 I CA -0.139 61.236 61.300 0.124 0.000 1.410 91 I CB 0.909 38.965 38.000 0.093 0.000 1.392 91 I HN -0.103 nan 8.210 nan 0.000 0.545 92 L N 6.004 127.284 121.223 0.095 0.000 2.189 92 L HA 0.313 4.653 4.340 -0.000 0.000 0.199 92 L C 0.995 177.888 176.870 0.037 0.000 1.074 92 L CA 0.538 55.411 54.840 0.055 0.000 0.783 92 L CB -0.215 41.870 42.059 0.043 0.000 0.955 92 L HN 0.755 nan 8.230 nan 0.000 0.460 93 A N -0.524 122.315 122.820 0.032 0.000 2.552 93 A HA 0.756 5.076 4.320 -0.000 0.000 0.288 93 A C -1.346 176.251 177.584 0.021 0.000 1.193 93 A CA -0.460 51.589 52.037 0.020 0.000 0.713 93 A CB 1.542 20.546 19.000 0.006 0.000 1.305 93 A HN 0.027 nan 8.150 nan 0.000 0.424 94 I N 0.937 121.515 120.570 0.014 0.000 2.447 94 I HA 0.324 4.494 4.170 -0.000 0.000 0.287 94 I C -0.794 175.326 176.117 0.006 0.000 1.023 94 I CA -0.916 60.393 61.300 0.014 0.000 1.083 94 I CB 1.943 39.953 38.000 0.017 0.000 1.245 94 I HN 0.316 nan 8.210 nan 0.000 0.434 95 V N 6.820 126.736 119.914 0.002 0.000 2.521 95 V HA 0.165 4.285 4.120 -0.000 0.000 0.286 95 V C 0.380 176.474 176.094 0.001 0.000 1.034 95 V CA 0.231 62.529 62.300 -0.003 0.000 1.045 95 V CB 0.470 32.288 31.823 -0.008 0.000 0.974 95 V HN 0.800 nan 8.190 nan 0.000 0.480 96 E N 2.946 123.146 120.200 -0.000 0.000 2.646 96 E HA 0.769 5.119 4.350 -0.000 0.000 0.181 96 E C 0.394 176.994 176.600 -0.000 0.000 0.715 96 E CA -0.593 55.807 56.400 0.001 0.000 1.031 96 E CB 0.785 30.487 29.700 0.002 0.000 1.878 96 E HN 0.817 nan 8.360 nan 0.000 0.370 97 A N 0.000 122.820 122.820 0.000 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