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 2cz8_1_C DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEE 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 2 G C 0.000 174.882 174.900 -0.029 0.000 0.946 2 G CA 0.000 45.094 45.100 -0.010 0.000 0.502 3 K N -0.525 119.852 120.400 -0.040 0.000 2.380 3 K HA 0.461 4.781 4.320 0.001 0.000 0.267 3 K C -0.626 175.887 176.600 -0.145 0.000 0.990 3 K CA 0.107 56.312 56.287 -0.136 0.000 0.946 3 K CB 1.241 33.632 32.500 -0.181 0.000 0.937 3 K HN 0.228 nan 8.250 nan 0.000 0.491 4 V N 2.967 122.713 119.914 -0.280 0.000 2.709 4 V HA 0.333 4.453 4.120 0.001 0.000 0.308 4 V C -1.198 174.667 176.094 -0.381 0.000 1.062 4 V CA -0.924 61.269 62.300 -0.179 0.000 0.901 4 V CB 1.087 32.855 31.823 -0.092 0.000 1.003 4 V HN 0.567 nan 8.190 nan 0.000 0.425 5 Y N 2.122 122.411 120.300 -0.019 0.000 2.587 5 Y HA 0.707 5.258 4.550 0.002 0.000 0.337 5 Y C 0.138 175.911 175.900 -0.211 0.000 1.065 5 Y CA -0.929 57.130 58.100 -0.069 0.000 1.126 5 Y CB 1.755 40.302 38.460 0.146 0.000 1.279 5 Y HN 0.510 nan 8.280 nan 0.000 0.489 6 K N 1.257 121.407 120.400 -0.417 0.000 2.375 6 K HA 0.571 4.892 4.320 0.001 0.000 0.249 6 K C -1.679 174.549 176.600 -0.620 0.000 0.942 6 K CA -0.878 55.085 56.287 -0.541 0.000 0.806 6 K CB 1.391 33.460 32.500 -0.718 0.000 1.227 6 K HN 0.653 nan 8.250 nan 0.000 0.430 7 K N 2.178 122.427 120.400 -0.252 0.000 2.376 7 K HA 0.385 4.705 4.320 0.001 0.000 0.257 7 K C -1.469 175.140 176.600 0.015 0.000 0.939 7 K CA -0.876 55.330 56.287 -0.136 0.000 0.809 7 K CB 2.344 34.811 32.500 -0.055 0.000 1.121 7 K HN 0.300 nan 8.250 nan 0.000 0.425 8 V N 2.058 122.040 119.914 0.114 0.000 2.715 8 V HA 0.342 4.463 4.120 0.001 0.000 0.310 8 V C -1.074 175.055 176.094 0.058 0.000 1.054 8 V CA -0.585 61.788 62.300 0.120 0.000 0.928 8 V CB 1.830 33.762 31.823 0.181 0.000 1.007 8 V HN 0.845 nan 8.190 nan 0.000 0.437 9 E N 5.036 125.261 120.200 0.043 0.000 2.134 9 E HA 0.591 4.942 4.350 0.001 0.000 0.278 9 E C -1.464 175.146 176.600 0.018 0.000 0.959 9 E CA -0.471 55.946 56.400 0.029 0.000 0.783 9 E CB 1.235 30.953 29.700 0.030 0.000 1.095 9 E HN 0.689 nan 8.360 nan 0.000 0.399 10 L N 3.231 124.459 121.223 0.009 0.000 2.333 10 L HA 0.597 4.938 4.340 0.001 0.000 0.263 10 L C -0.946 175.921 176.870 -0.005 0.000 1.014 10 L CA -1.337 53.500 54.840 -0.005 0.000 0.820 10 L CB 2.254 44.299 42.059 -0.024 0.000 1.352 10 L HN 0.319 nan 8.230 nan 0.000 0.421 11 V N 0.830 120.739 119.914 -0.008 0.000 2.349 11 V HA 0.476 4.597 4.120 0.001 0.000 0.284 11 V C 0.408 176.494 176.094 -0.013 0.000 1.014 11 V CA -0.576 61.722 62.300 -0.004 0.000 0.826 11 V CB 1.269 33.094 31.823 0.004 0.000 1.009 11 V HN 0.857 nan 8.190 nan 0.000 0.431 12 G N 2.901 111.687 108.800 -0.022 0.000 2.395 12 G HA2 0.607 4.568 3.960 0.001 0.000 0.283 12 G HA3 0.607 4.568 3.960 0.001 0.000 0.283 12 G C 0.029 174.926 174.900 -0.004 0.000 1.178 12 G CA 0.019 45.101 45.100 -0.029 0.000 0.837 12 G HN 0.763 nan 8.290 nan 0.000 0.518 13 T N -1.747 112.808 114.554 0.002 0.000 2.907 13 T HA 0.774 5.125 4.350 0.001 0.000 0.292 13 T C -0.461 174.258 174.700 0.032 0.000 1.043 13 T CA -0.761 61.356 62.100 0.028 0.000 1.003 13 T CB 2.159 71.040 68.868 0.022 0.000 1.084 13 T HN 1.108 nan 8.240 nan 0.000 0.483 14 S N 0.000 115.745 115.700 0.075 0.000 2.565 14 S HA 0.332 4.803 4.470 0.001 0.000 0.274 14 S C -0.334 174.356 174.600 0.151 0.000 1.144 14 S CA -0.635 57.610 58.200 0.076 0.000 0.849 14 S CB 1.732 64.956 63.200 0.039 0.000 1.103 14 S HN 0.832 nan 8.310 nan 0.000 0.455 15 E N 1.149 121.417 120.200 0.112 0.000 2.474 15 E HA 0.087 4.438 4.350 0.001 0.000 0.195 15 E C 0.853 177.561 176.600 0.180 0.000 1.039 15 E CA 0.119 56.602 56.400 0.139 0.000 0.881 15 E CB 0.306 30.044 29.700 0.063 0.000 0.970 15 E HN 0.665 nan 8.360 nan 0.000 0.486 16 E N 0.441 120.712 120.200 0.119 0.000 2.086 16 E HA 0.102 4.453 4.350 0.001 0.000 0.190 16 E C 1.032 177.615 176.600 -0.028 0.000 0.975 16 E CA 0.522 56.953 56.400 0.051 0.000 0.813 16 E CB 0.432 30.132 29.700 -0.001 0.000 0.768 16 E HN 0.142 nan 8.360 nan 0.000 0.457 17 G N -0.575 108.111 108.800 -0.189 0.000 2.324 17 G HA2 0.064 4.024 3.960 0.001 0.000 0.293 17 G HA3 0.064 4.024 3.960 0.001 0.000 0.293 17 G C -0.020 174.472 174.900 -0.680 0.000 1.297 17 G CA -0.800 43.861 45.100 -0.730 0.000 0.853 17 G HN 0.008 nan 8.290 nan 0.000 0.535 18 L N -0.201 120.604 121.223 -0.697 0.000 1.989 18 L HA -0.057 4.284 4.340 0.001 0.000 0.211 18 L C 2.870 179.631 176.870 -0.182 0.000 1.071 18 L CA 2.068 56.708 54.840 -0.334 0.000 0.749 18 L CB -0.410 41.519 42.059 -0.216 0.000 0.890 18 L HN 0.699 nan 8.230 nan 0.000 0.431 19 E N 0.208 120.313 120.200 -0.159 0.000 2.085 19 E HA -0.222 4.129 4.350 0.001 0.000 0.194 19 E C 2.229 178.762 176.600 -0.112 0.000 0.994 19 E CA 1.462 57.797 56.400 -0.107 0.000 0.801 19 E CB -0.320 29.333 29.700 -0.078 0.000 0.743 19 E HN 0.468 nan 8.360 nan 0.000 0.453 20 A N 0.784 123.535 122.820 -0.115 0.000 1.933 20 A HA -0.120 4.201 4.320 0.001 0.000 0.218 20 A C 2.336 179.875 177.584 -0.075 0.000 1.175 20 A CA 1.820 53.806 52.037 -0.084 0.000 0.628 20 A CB -0.762 18.197 19.000 -0.067 0.000 0.814 20 A HN 0.300 nan 8.150 nan 0.000 0.444 21 A N -0.062 122.713 122.820 -0.074 0.000 1.898 21 A HA -0.042 4.279 4.320 0.001 0.000 0.216 21 A C 2.112 179.646 177.584 -0.085 0.000 1.181 21 A CA 1.433 53.444 52.037 -0.044 0.000 0.620 21 A CB -0.555 18.446 19.000 0.002 0.000 0.819 21 A HN 0.489 nan 8.150 nan 0.000 0.442 22 I N -0.448 120.047 120.570 -0.126 0.000 2.179 22 I HA -0.277 3.894 4.170 0.001 0.000 0.242 22 I C 2.699 178.674 176.117 -0.237 0.000 1.088 22 I CA 1.214 62.383 61.300 -0.219 0.000 1.357 22 I CB -0.373 37.454 38.000 -0.288 0.000 1.051 22 I HN 0.363 nan 8.210 nan 0.000 0.409 23 Q N 0.591 120.285 119.800 -0.176 0.000 2.124 23 Q HA -0.175 4.166 4.340 0.001 0.000 0.202 23 Q C 2.459 178.391 176.000 -0.113 0.000 0.977 23 Q CA 1.748 57.466 55.803 -0.142 0.000 0.850 23 Q CB -0.375 28.304 28.738 -0.097 0.000 0.901 23 Q HN 0.583 nan 8.270 nan 0.000 0.429 24 A N 1.204 123.969 122.820 -0.092 0.000 1.902 24 A HA -0.099 4.222 4.320 0.001 0.000 0.217 24 A C 2.357 179.893 177.584 -0.079 0.000 1.181 24 A CA 1.854 53.849 52.037 -0.070 0.000 0.623 24 A CB -0.634 18.337 19.000 -0.048 0.000 0.818 24 A HN 0.374 nan 8.150 nan 0.000 0.443 25 A N -0.216 122.546 122.820 -0.098 0.000 1.902 25 A HA -0.024 4.297 4.320 0.001 0.000 0.217 25 A C 2.144 179.661 177.584 -0.112 0.000 1.181 25 A CA 1.477 53.455 52.037 -0.098 0.000 0.623 25 A CB -0.593 18.342 19.000 -0.108 0.000 0.818 25 A HN 0.477 nan 8.150 nan 0.000 0.443 26 L N -0.928 120.208 121.223 -0.145 0.000 2.141 26 L HA -0.146 4.195 4.340 0.001 0.000 0.209 26 L C 3.030 179.842 176.870 -0.097 0.000 1.094 26 L CA 0.904 55.666 54.840 -0.131 0.000 0.763 26 L CB -0.595 41.368 42.059 -0.160 0.000 0.908 26 L HN 0.443 nan 8.230 nan 0.000 0.437 27 A N 0.316 123.084 122.820 -0.087 0.000 1.930 27 A HA -0.219 4.102 4.320 0.001 0.000 0.217 27 A C 2.378 179.920 177.584 -0.071 0.000 1.175 27 A CA 1.609 53.604 52.037 -0.070 0.000 0.627 27 A CB -0.391 18.574 19.000 -0.059 0.000 0.815 27 A HN 0.268 nan 8.150 nan 0.000 0.443 28 R N 0.251 120.707 120.500 -0.073 0.000 2.073 28 R HA 0.070 4.411 4.340 0.001 0.000 0.229 28 R C 2.128 178.375 176.300 -0.090 0.000 1.120 28 R CA 1.782 57.839 56.100 -0.071 0.000 0.967 28 R CB -0.968 29.295 30.300 -0.062 0.000 0.862 28 R HN 0.358 nan 8.270 nan 0.000 0.436 29 A N 0.811 123.569 122.820 -0.103 0.000 1.908 29 A HA -0.208 4.112 4.320 0.001 0.000 0.218 29 A C 2.241 179.728 177.584 -0.162 0.000 1.181 29 A CA 1.767 53.719 52.037 -0.141 0.000 0.627 29 A CB -0.674 18.242 19.000 -0.139 0.000 0.818 29 A HN 0.431 nan 8.150 nan 0.000 0.445 30 R N -0.496 119.928 120.500 -0.127 0.000 2.200 30 R HA -0.144 4.197 4.340 0.001 0.000 0.234 30 R C 1.608 177.839 176.300 -0.115 0.000 1.127 30 R CA 1.369 57.397 56.100 -0.119 0.000 0.989 30 R CB -0.091 30.159 30.300 -0.084 0.000 0.869 30 R HN 0.299 nan 8.270 nan 0.000 0.459 31 K N -0.452 119.886 120.400 -0.103 0.000 2.148 31 K HA -0.074 4.247 4.320 0.001 0.000 0.204 31 K C 1.669 178.210 176.600 -0.098 0.000 1.050 31 K CA 1.902 58.137 56.287 -0.087 0.000 0.942 31 K CB 0.109 32.566 32.500 -0.072 0.000 0.724 31 K HN 0.449 nan 8.250 nan 0.000 0.446 32 T N -3.281 111.196 114.554 -0.129 0.000 3.087 32 T HA 0.308 4.658 4.350 0.001 0.000 0.283 32 T C 0.486 175.067 174.700 -0.200 0.000 0.956 32 T CA -0.411 61.608 62.100 -0.134 0.000 0.894 32 T CB 0.134 68.937 68.868 -0.108 0.000 1.160 32 T HN -0.119 nan 8.240 nan 0.000 0.532 33 L N 1.827 122.879 121.223 -0.284 0.000 2.341 33 L HA 0.664 5.005 4.340 0.001 0.000 0.278 33 L C 0.027 176.686 176.870 -0.352 0.000 1.005 33 L CA -1.172 53.387 54.840 -0.469 0.000 0.818 33 L CB 2.116 43.670 42.059 -0.841 0.000 1.259 33 L HN -0.028 nan 8.230 nan 0.000 0.418 34 R N 1.291 121.620 120.500 -0.284 0.000 2.674 34 R HA 0.438 4.779 4.340 0.001 0.000 0.266 34 R C -0.414 175.803 176.300 -0.138 0.000 1.016 34 R CA -0.972 54.948 56.100 -0.300 0.000 1.062 34 R CB 0.858 30.911 30.300 -0.412 0.000 1.142 34 R HN 0.639 nan 8.270 nan 0.000 0.517 35 H N -0.146 118.972 119.070 0.081 0.000 2.770 35 H HA -0.160 4.396 4.556 0.001 0.000 0.309 35 H C -0.436 175.026 175.328 0.223 0.000 1.206 35 H CA 0.303 56.442 56.048 0.152 0.000 1.147 35 H CB -1.823 28.042 29.762 0.173 0.000 1.422 35 H HN 0.425 nan 8.280 nan 0.000 0.420 36 L N 1.058 122.392 121.223 0.186 0.000 2.499 36 L HA -0.018 4.323 4.340 0.001 0.000 0.273 36 L C 1.276 178.290 176.870 0.240 0.000 1.195 36 L CA 0.585 55.539 54.840 0.190 0.000 0.882 36 L CB 0.453 42.548 42.059 0.060 0.000 1.133 36 L HN 0.171 nan 8.230 nan 0.000 0.483 37 D N 1.491 122.064 120.400 0.289 0.000 2.753 37 D HA 0.101 4.742 4.640 0.001 0.000 0.291 37 D C -0.249 176.296 176.300 0.407 0.000 1.075 37 D CA 0.496 54.716 54.000 0.367 0.000 0.946 37 D CB 0.570 41.690 40.800 0.533 0.000 1.376 37 D HN 0.555 nan 8.370 nan 0.000 0.482 38 W N 1.023 122.398 121.300 0.125 0.000 3.042 38 W HA 0.592 5.252 4.660 0.001 0.000 0.342 38 W C -1.838 174.779 176.519 0.163 0.000 1.240 38 W CA -1.383 55.997 57.345 0.058 0.000 1.166 38 W CB 0.438 29.853 29.460 -0.074 0.000 1.469 38 W HN -0.167 nan 8.180 nan 0.000 0.579 39 F N -0.178 119.806 119.950 0.057 0.000 2.613 39 F HA 0.828 5.356 4.527 0.001 0.000 0.314 39 F C -1.166 174.713 175.800 0.131 0.000 1.075 39 F CA -1.639 56.323 58.000 -0.064 0.000 0.945 39 F CB 2.089 41.071 39.000 -0.031 0.000 1.310 39 F HN 0.472 nan 8.300 nan 0.000 0.467 40 E N 1.606 121.960 120.200 0.256 0.000 2.263 40 E HA 0.488 4.839 4.350 0.001 0.000 0.268 40 E C -1.521 175.219 176.600 0.233 0.000 0.884 40 E CA -1.125 55.394 56.400 0.198 0.000 0.766 40 E CB 2.893 32.709 29.700 0.193 0.000 1.196 40 E HN 0.539 nan 8.360 nan 0.000 0.416 41 V N 4.390 124.439 119.914 0.224 0.000 2.488 41 V HA 0.045 4.165 4.120 0.001 0.000 0.277 41 V C 0.893 177.054 176.094 0.112 0.000 1.046 41 V CA -0.002 62.403 62.300 0.176 0.000 0.986 41 V CB 0.954 32.879 31.823 0.169 0.000 0.989 41 V HN 0.655 nan 8.190 nan 0.000 0.475 42 K N 2.837 123.291 120.400 0.090 0.000 2.287 42 K HA 0.344 4.665 4.320 0.001 0.000 0.199 42 K C 0.341 176.974 176.600 0.056 0.000 1.061 42 K CA 0.536 56.864 56.287 0.068 0.000 0.976 42 K CB 0.711 33.247 32.500 0.060 0.000 0.898 42 K HN 0.714 nan 8.250 nan 0.000 0.492 43 E N 0.056 120.289 120.200 0.056 0.000 2.372 43 E HA 0.447 4.798 4.350 0.001 0.000 0.279 43 E C -1.106 175.527 176.600 0.054 0.000 0.946 43 E CA -0.441 55.988 56.400 0.049 0.000 0.769 43 E CB 2.721 32.444 29.700 0.040 0.000 1.230 43 E HN -0.090 nan 8.360 nan 0.000 0.442 44 I N 2.976 123.579 120.570 0.056 0.000 2.447 44 I HA 0.487 4.658 4.170 0.001 0.000 0.287 44 I C -0.127 176.029 176.117 0.064 0.000 1.023 44 I CA -0.464 60.878 61.300 0.070 0.000 1.083 44 I CB 1.147 39.195 38.000 0.080 0.000 1.245 44 I HN 0.486 nan 8.210 nan 0.000 0.434 45 R N 4.389 124.928 120.500 0.065 0.000 2.909 45 R HA 0.959 5.299 4.340 0.001 0.000 0.262 45 R C -0.792 175.521 176.300 0.023 0.000 1.095 45 R CA -1.119 55.003 56.100 0.037 0.000 0.965 45 R CB 1.940 32.253 30.300 0.022 0.000 1.300 45 R HN 0.648 nan 8.270 nan 0.000 0.442 46 G N -0.271 108.516 108.800 -0.021 0.000 2.322 46 G HA2 0.363 4.324 3.960 0.001 0.000 0.295 46 G HA3 0.363 4.324 3.960 0.001 0.000 0.295 46 G C -1.297 173.554 174.900 -0.082 0.000 1.369 46 G CA -0.269 44.789 45.100 -0.070 0.000 0.821 46 G HN 0.820 nan 8.290 nan 0.000 0.536 47 T N -1.634 112.858 114.554 -0.104 0.000 2.943 47 T HA 0.780 5.131 4.350 0.001 0.000 0.284 47 T C -0.034 174.600 174.700 -0.110 0.000 1.015 47 T CA -0.673 61.377 62.100 -0.083 0.000 1.042 47 T CB 1.672 70.503 68.868 -0.062 0.000 1.055 47 T HN 0.561 nan 8.240 nan 0.000 0.500 48 I N 1.033 121.555 120.570 -0.079 0.000 2.404 48 I HA 0.631 4.802 4.170 0.001 0.000 0.293 48 I C 0.785 176.867 176.117 -0.058 0.000 0.992 48 I CA -0.811 60.443 61.300 -0.077 0.000 1.149 48 I CB 1.825 39.790 38.000 -0.057 0.000 1.315 48 I HN 0.956 nan 8.210 nan 0.000 0.446 49 G N 3.063 111.828 108.800 -0.058 0.000 3.013 49 G HA2 0.326 4.287 3.960 0.001 0.000 0.278 49 G HA3 0.326 4.287 3.960 0.001 0.000 0.278 49 G C 0.475 175.356 174.900 -0.032 0.000 1.353 49 G CA -0.378 44.697 45.100 -0.041 0.000 1.043 49 G HN 0.753 nan 8.290 nan 0.000 0.523 50 E N -1.299 118.888 120.200 -0.023 0.000 2.338 50 E HA 0.074 4.425 4.350 0.001 0.000 0.197 50 E C 1.363 177.954 176.600 -0.015 0.000 1.007 50 E CA 1.094 57.484 56.400 -0.017 0.000 0.849 50 E CB 0.067 29.759 29.700 -0.012 0.000 0.774 50 E HN 0.352 nan 8.360 nan 0.000 0.506 51 A N 0.815 123.625 122.820 -0.018 0.000 2.827 51 A HA 0.598 4.919 4.320 0.001 0.000 0.300 51 A C 0.898 178.471 177.584 -0.019 0.000 1.237 51 A CA 0.117 52.147 52.037 -0.013 0.000 0.964 51 A CB -0.239 18.757 19.000 -0.006 0.000 1.143 51 A HN 0.439 nan 8.150 nan 0.000 0.554 52 G N -0.823 107.960 108.800 -0.029 0.000 2.554 52 G HA2 -0.164 3.796 3.960 0.001 0.000 0.253 52 G HA3 -0.164 3.796 3.960 0.001 0.000 0.253 52 G C 0.056 174.907 174.900 -0.082 0.000 1.172 52 G CA -0.285 44.790 45.100 -0.041 0.000 0.950 52 G HN 0.939 nan 8.290 nan 0.000 0.557 53 V N 2.364 122.201 119.914 -0.127 0.000 2.585 53 V HA 0.373 4.494 4.120 0.001 0.000 0.296 53 V C 1.529 177.497 176.094 -0.209 0.000 1.035 53 V CA 1.593 63.734 62.300 -0.265 0.000 1.084 53 V CB 1.286 32.752 31.823 -0.595 0.000 0.953 53 V HN 0.988 nan 8.190 nan 0.000 0.483 54 K N 4.124 124.410 120.400 -0.189 0.000 2.102 54 K HA 0.138 4.458 4.320 0.001 0.000 0.206 54 K C 0.731 177.258 176.600 -0.122 0.000 1.031 54 K CA 0.924 57.142 56.287 -0.114 0.000 0.962 54 K CB 0.175 32.628 32.500 -0.079 0.000 0.811 54 K HN 0.741 nan 8.250 nan 0.000 0.453 55 E N -0.197 119.913 120.200 -0.149 0.000 2.224 55 E HA 0.186 4.537 4.350 0.001 0.000 0.265 55 E C -1.369 175.149 176.600 -0.138 0.000 0.878 55 E CA -0.765 55.583 56.400 -0.087 0.000 0.759 55 E CB 0.716 30.397 29.700 -0.032 0.000 1.164 55 E HN 0.115 nan 8.360 nan 0.000 0.414 56 Y N 2.173 122.468 120.300 -0.008 0.000 2.309 56 Y HA 0.210 4.761 4.550 0.001 0.000 0.327 56 Y C 0.208 176.102 175.900 -0.010 0.000 1.172 56 Y CA 0.028 58.123 58.100 -0.007 0.000 1.280 56 Y CB 1.280 39.736 38.460 -0.008 0.000 1.234 56 Y HN 0.388 nan 8.280 nan 0.000 0.512 57 Q N 2.264 122.146 119.800 0.137 0.000 2.290 57 Q HA 0.537 4.878 4.340 0.001 0.000 0.269 57 Q C -1.596 174.447 176.000 0.071 0.000 1.016 57 Q CA -0.737 55.110 55.803 0.074 0.000 0.754 57 Q CB 2.461 31.220 28.738 0.036 0.000 1.247 57 Q HN 0.394 nan 8.270 nan 0.000 0.451 58 V N 3.117 123.060 119.914 0.049 0.000 2.357 58 V HA 0.318 4.438 4.120 0.001 0.000 0.284 58 V C -0.148 175.960 176.094 0.024 0.000 1.018 58 V CA -0.780 61.543 62.300 0.038 0.000 0.841 58 V CB 1.670 33.505 31.823 0.019 0.000 0.991 58 V HN 0.530 nan 8.190 nan 0.000 0.437 59 V N 7.257 127.192 119.914 0.035 0.000 2.432 59 V HA 0.509 4.630 4.120 0.001 0.000 0.271 59 V C -0.124 175.997 176.094 0.046 0.000 1.046 59 V CA -0.222 62.097 62.300 0.032 0.000 0.945 59 V CB 0.910 32.753 31.823 0.034 0.000 0.992 59 V HN 0.754 nan 8.190 nan 0.000 0.471 60 L N 2.810 124.057 121.223 0.040 0.000 2.409 60 L HA 0.817 5.158 4.340 0.001 0.000 0.255 60 L C -0.630 176.274 176.870 0.056 0.000 1.027 60 L CA -0.839 54.043 54.840 0.071 0.000 0.834 60 L CB 1.726 43.837 42.059 0.086 0.000 1.426 60 L HN 0.297 nan 8.230 nan 0.000 0.411 61 E N 0.920 121.164 120.200 0.074 0.000 2.179 61 E HA 0.623 4.974 4.350 0.001 0.000 0.275 61 E C -1.197 175.386 176.600 -0.029 0.000 0.945 61 E CA -0.605 55.810 56.400 0.026 0.000 0.792 61 E CB 2.666 32.389 29.700 0.038 0.000 1.125 61 E HN 0.503 nan 8.360 nan 0.000 0.397 62 V N 1.773 121.644 119.914 -0.072 0.000 2.409 62 V HA 0.519 4.640 4.120 0.001 0.000 0.291 62 V C 0.413 176.342 176.094 -0.275 0.000 1.020 62 V CA -0.787 61.434 62.300 -0.132 0.000 0.848 62 V CB 1.819 33.634 31.823 -0.014 0.000 0.990 62 V HN 0.709 nan 8.190 nan 0.000 0.430 63 G N 4.356 112.641 108.800 -0.858 0.000 2.356 63 G HA2 0.773 4.734 3.960 0.001 0.000 0.322 63 G HA3 0.773 4.734 3.960 0.001 0.000 0.322 63 G C -1.086 173.571 174.900 -0.406 0.000 1.125 63 G CA -0.389 43.941 45.100 -1.283 0.000 0.885 63 G HN 0.713 nan 8.290 nan 0.000 0.467 64 F N -0.081 119.794 119.950 -0.127 0.000 2.631 64 F HA 0.702 5.230 4.527 0.001 0.000 0.308 64 F C -0.345 175.641 175.800 0.309 0.000 1.097 64 F CA -1.699 56.392 58.000 0.150 0.000 0.952 64 F CB 1.698 40.736 39.000 0.064 0.000 1.307 64 F HN 0.525 nan 8.300 nan 0.000 0.450 65 R N 2.746 123.498 120.500 0.421 0.000 2.340 65 R HA 0.533 4.874 4.340 0.001 0.000 0.300 65 R C -1.085 175.240 176.300 0.041 0.000 1.069 65 R CA -0.479 55.608 56.100 -0.022 0.000 0.984 65 R CB 0.670 30.896 30.300 -0.124 0.000 1.003 65 R HN 0.886 nan 8.270 nan 0.000 0.459 66 L N 3.651 124.792 121.223 -0.137 0.000 2.371 66 L HA 0.230 4.570 4.340 0.001 0.000 0.272 66 L C 0.618 177.456 176.870 -0.053 0.000 1.124 66 L CA -0.186 54.648 54.840 -0.011 0.000 0.816 66 L CB 1.282 43.304 42.059 -0.062 0.000 1.129 66 L HN 0.669 nan 8.230 nan 0.000 0.448 67 E N 1.330 121.551 120.200 0.034 0.000 2.351 67 E HA 0.094 4.445 4.350 0.001 0.000 0.255 67 E C -0.090 176.497 176.600 -0.021 0.000 1.188 67 E CA -0.562 55.835 56.400 -0.005 0.000 0.940 67 E CB 0.726 30.479 29.700 0.089 0.000 1.094 67 E HN 0.506 nan 8.360 nan 0.000 0.474 68 E N 0.000 120.185 120.200 -0.026 0.000 2.725 68 E HA 0.000 4.351 4.350 0.001 0.000 0.291 68 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 68 E CB 0.000 29.693 29.700 -0.012 0.000 0.812 68 E HN 0.000 nan 8.360 nan 0.000 0.440