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 2pl7_1_B DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKA 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.589 177.584 0.008 0.000 1.274 1 A CA 0.000 52.031 52.037 -0.009 0.000 0.836 1 A CB 0.000 18.995 19.000 -0.009 0.000 0.831 2 V N -3.324 116.584 119.914 -0.010 0.000 3.635 2 V HA 0.381 4.508 4.120 0.011 0.000 0.266 2 V C 0.424 176.571 176.094 0.088 0.000 1.316 2 V CA 0.630 62.961 62.300 0.051 0.000 1.060 2 V CB -0.461 31.365 31.823 0.005 0.000 0.820 2 V HN 1.054 nan 8.190 nan 0.000 0.447 3 c N 2.075 120.697 118.600 0.037 0.000 2.614 3 c HA 0.733 5.309 4.570 0.011 0.000 0.320 3 c C -2.233 171.888 174.090 0.050 0.000 1.200 3 c CA -1.051 55.319 56.329 0.069 0.000 1.700 3 c CB 1.812 44.359 42.510 0.061 0.000 2.275 3 c HN 0.458 nan 8.230 nan 0.000 0.492 4 P HA 0.212 nan 4.420 nan 0.000 0.272 4 P C -0.049 177.282 177.300 0.052 0.000 1.240 4 P CA 0.257 63.387 63.100 0.050 0.000 0.791 4 P CB 0.254 31.986 31.700 0.053 0.000 0.978 5 T N -2.574 112.003 114.554 0.039 0.000 2.726 5 T HA 0.489 4.846 4.350 0.011 0.000 0.294 5 T C 0.741 175.476 174.700 0.059 0.000 1.013 5 T CA 0.438 62.560 62.100 0.037 0.000 0.996 5 T CB -0.073 68.809 68.868 0.023 0.000 1.016 5 T HN 0.944 nan 8.240 nan 0.000 0.529 6 G N 0.105 108.936 108.800 0.052 0.000 2.500 6 G HA2 -0.059 3.907 3.960 0.011 0.000 0.209 6 G HA3 -0.059 3.907 3.960 0.011 0.000 0.209 6 G C 0.151 175.094 174.900 0.072 0.000 1.283 6 G CA -0.097 45.045 45.100 0.069 0.000 0.960 6 G HN 1.207 nan 8.290 nan 0.000 0.528 7 L N -0.651 120.630 121.223 0.096 0.000 2.083 7 L HA 0.328 4.674 4.340 0.011 0.000 0.209 7 L C 1.734 178.544 176.870 -0.101 0.000 1.083 7 L CA 2.103 56.931 54.840 -0.019 0.000 0.752 7 L CB -0.426 41.606 42.059 -0.045 0.000 0.899 7 L HN 0.434 nan 8.230 nan 0.000 0.433 8 F N -0.706 119.252 119.950 0.013 0.000 2.894 8 F HA 0.199 4.725 4.527 -0.002 0.000 0.310 8 F C 1.586 177.398 175.800 0.020 0.000 1.204 8 F CA 0.201 58.213 58.000 0.020 0.000 1.290 8 F CB -0.576 38.439 39.000 0.024 0.000 1.317 8 F HN 0.122 nan 8.300 nan 0.000 0.545 9 S N -2.045 113.718 115.700 0.105 0.000 2.540 9 S HA 0.162 4.639 4.470 0.011 0.000 0.218 9 S C 0.322 174.937 174.600 0.025 0.000 0.977 9 S CA -0.419 57.819 58.200 0.064 0.000 0.918 9 S CB -0.178 63.040 63.200 0.031 0.000 0.806 9 S HN 0.218 nan 8.310 nan 0.000 0.496 10 N N 3.878 122.593 118.700 0.025 0.000 2.439 10 N HA 0.362 5.108 4.740 0.011 0.000 0.249 10 N C -3.196 172.322 175.510 0.014 0.000 1.003 10 N CA -1.272 51.775 53.050 -0.004 0.000 0.942 10 N CB 1.336 39.816 38.487 -0.011 0.000 1.115 10 N HN 0.209 nan 8.380 nan 0.000 0.505 11 P HA 0.246 nan 4.420 nan 0.000 0.276 11 P C -0.377 176.961 177.300 0.062 0.000 1.235 11 P CA 0.093 63.131 63.100 -0.104 0.000 0.772 11 P CB 0.814 32.069 31.700 -0.742 0.000 0.871 12 L N 2.649 124.041 121.223 0.281 0.000 2.350 12 L HA 0.529 4.875 4.340 0.011 0.000 0.260 12 L C -0.562 176.499 176.870 0.319 0.000 1.015 12 L CA -0.959 54.023 54.840 0.236 0.000 0.821 12 L CB 2.305 44.447 42.059 0.138 0.000 1.370 12 L HN 0.271 nan 8.230 nan 0.000 0.416 13 c N 1.166 119.899 118.600 0.222 0.000 2.265 13 c HA 0.543 5.120 4.570 0.011 0.000 0.332 13 c C 0.072 174.198 174.090 0.060 0.000 1.248 13 c CA -0.720 55.683 56.329 0.125 0.000 1.727 13 c CB -0.362 42.203 42.510 0.091 0.000 2.348 13 c HN 0.679 nan 8.230 nan 0.000 0.519 14 c N 2.459 121.076 118.600 0.028 0.000 2.455 14 c HA 0.574 5.151 4.570 0.011 0.000 0.320 14 c C 1.631 175.719 174.090 -0.003 0.000 1.226 14 c CA -0.489 55.852 56.329 0.019 0.000 1.569 14 c CB 0.887 43.414 42.510 0.030 0.000 2.200 14 c HN 1.062 nan 8.230 nan 0.000 0.491 15 A N 2.314 125.133 122.820 -0.003 0.000 1.940 15 A HA 0.087 4.413 4.320 0.011 0.000 0.219 15 A C 1.174 178.751 177.584 -0.012 0.000 1.176 15 A CA 2.532 54.562 52.037 -0.011 0.000 0.631 15 A CB -0.211 18.785 19.000 -0.007 0.000 0.814 15 A HN 0.881 nan 8.150 nan 0.000 0.446 16 T N -2.518 112.032 114.554 -0.005 0.000 2.648 16 T HA 0.510 4.866 4.350 0.011 0.000 0.304 16 T C -2.161 172.540 174.700 0.002 0.000 1.312 16 T CA -0.129 61.968 62.100 -0.006 0.000 1.023 16 T CB 0.948 69.813 68.868 -0.005 0.000 1.612 16 T HN 0.637 nan 8.240 nan 0.000 0.487 17 N N -0.245 118.456 118.700 0.002 0.000 2.591 17 N HA 0.585 5.331 4.740 0.011 0.000 0.263 17 N C -1.986 173.529 175.510 0.008 0.000 1.308 17 N CA -0.594 52.461 53.050 0.008 0.000 0.837 17 N CB 1.451 39.941 38.487 0.005 0.000 1.548 17 N HN 0.459 nan 8.380 nan 0.000 0.493 18 V N 1.501 121.422 119.914 0.013 0.000 2.524 18 V HA 0.390 4.516 4.120 0.011 0.000 0.297 18 V C 0.714 176.815 176.094 0.012 0.000 1.035 18 V CA -0.896 61.411 62.300 0.011 0.000 0.867 18 V CB 0.853 32.684 31.823 0.014 0.000 1.004 18 V HN 0.804 nan 8.190 nan 0.000 0.426 19 L N 4.114 125.340 121.223 0.005 0.000 4.179 19 L HA -0.245 4.101 4.340 0.011 0.000 0.418 19 L C 0.699 177.568 176.870 -0.002 0.000 1.168 19 L CA 0.680 55.521 54.840 0.001 0.000 0.972 19 L CB -1.395 40.666 42.059 0.004 0.000 2.005 19 L HN 0.880 nan 8.230 nan 0.000 0.935 20 D N -1.395 119.004 120.400 -0.002 0.000 2.911 20 D HA -0.234 4.412 4.640 0.011 0.000 0.227 20 D C 0.881 177.177 176.300 -0.008 0.000 1.164 20 D CA 1.578 55.573 54.000 -0.009 0.000 0.782 20 D CB -0.850 39.936 40.800 -0.024 0.000 1.094 20 D HN 0.583 nan 8.370 nan 0.000 0.425 21 L N -0.987 120.248 121.223 0.020 0.000 2.902 21 L HA 0.308 4.654 4.340 0.011 0.000 0.254 21 L C 0.773 177.700 176.870 0.096 0.000 1.115 21 L CA 0.161 55.032 54.840 0.051 0.000 0.947 21 L CB 0.738 42.822 42.059 0.041 0.000 1.369 21 L HN -0.072 nan 8.230 nan 0.000 0.538 22 I N -0.030 120.581 120.570 0.067 0.000 2.509 22 I HA 0.491 4.667 4.170 0.011 0.000 0.293 22 I C 0.080 176.231 176.117 0.057 0.000 1.020 22 I CA -0.632 60.707 61.300 0.066 0.000 1.088 22 I CB 1.903 39.930 38.000 0.044 0.000 1.267 22 I HN -0.100 nan 8.210 nan 0.000 0.430 23 G N 4.937 113.775 108.800 0.063 0.000 2.379 23 G HA2 0.622 4.588 3.960 0.011 0.000 0.327 23 G HA3 0.622 4.588 3.960 0.011 0.000 0.327 23 G C -0.957 173.964 174.900 0.036 0.000 1.145 23 G CA -0.361 44.768 45.100 0.049 0.000 0.905 23 G HN 0.329 nan 8.290 nan 0.000 0.466 24 V N 2.217 122.146 119.914 0.025 0.000 2.495 24 V HA 0.377 4.503 4.120 0.011 0.000 0.298 24 V C 0.123 176.226 176.094 0.015 0.000 1.031 24 V CA -0.321 61.990 62.300 0.018 0.000 0.871 24 V CB 1.550 33.381 31.823 0.013 0.000 0.988 24 V HN 0.989 nan 8.190 nan 0.000 0.432 25 D N 2.814 123.222 120.400 0.015 0.000 2.812 25 D HA -0.190 4.457 4.640 0.011 0.000 0.237 25 D C -0.358 175.953 176.300 0.018 0.000 1.162 25 D CA 0.408 54.416 54.000 0.013 0.000 0.740 25 D CB -0.845 39.959 40.800 0.007 0.000 1.000 25 D HN 0.630 nan 8.370 nan 0.000 0.416 26 c N 2.715 121.330 118.600 0.025 0.000 2.365 26 c HA 0.693 5.270 4.570 0.011 0.000 0.351 26 c C 0.720 174.833 174.090 0.038 0.000 1.240 26 c CA -0.673 55.679 56.329 0.038 0.000 2.062 26 c CB 1.181 43.719 42.510 0.047 0.000 2.387 26 c HN 0.301 nan 8.230 nan 0.000 0.537 27 K N 0.911 121.342 120.400 0.051 0.000 2.435 27 K HA 0.536 4.863 4.320 0.011 0.000 0.251 27 K C -0.338 176.309 176.600 0.078 0.000 0.954 27 K CA -0.358 55.961 56.287 0.053 0.000 0.820 27 K CB 2.009 34.536 32.500 0.046 0.000 1.292 27 K HN 0.768 nan 8.250 nan 0.000 0.436 28 T N -0.285 114.309 114.554 0.067 0.000 2.918 28 T HA 0.217 4.574 4.350 0.011 0.000 0.302 28 T C -2.349 172.423 174.700 0.121 0.000 1.045 28 T CA -1.359 60.785 62.100 0.073 0.000 1.114 28 T CB 0.279 69.170 68.868 0.039 0.000 0.965 28 T HN 0.163 nan 8.240 nan 0.000 0.540 29 P HA 0.151 nan 4.420 nan 0.000 0.267 29 P C 0.988 178.371 177.300 0.138 0.000 1.200 29 P CA -0.315 62.923 63.100 0.229 0.000 0.772 29 P CB 0.397 32.155 31.700 0.098 0.000 0.855 30 T N -0.994 113.711 114.554 0.252 0.000 3.069 30 T HA 0.296 4.652 4.350 0.011 0.000 0.252 30 T C 0.738 175.397 174.700 -0.068 0.000 1.053 30 T CA -0.074 62.082 62.100 0.093 0.000 0.964 30 T CB -0.699 68.270 68.868 0.169 0.000 1.005 30 T HN 0.423 nan 8.240 nan 0.000 0.532 31 I N -1.762 118.611 120.570 -0.328 0.000 3.002 31 I HA 0.893 5.070 4.170 0.011 0.000 0.310 31 I C -0.325 175.635 176.117 -0.263 0.000 1.087 31 I CA -2.111 59.014 61.300 -0.292 0.000 1.017 31 I CB 1.690 39.486 38.000 -0.340 0.000 1.226 31 I HN -0.057 nan 8.210 nan 0.000 0.443 32 A N 2.835 125.557 122.820 -0.164 0.000 2.488 32 A HA 0.485 4.812 4.320 0.011 0.000 0.249 32 A C 0.190 177.691 177.584 -0.139 0.000 1.083 32 A CA -0.211 51.747 52.037 -0.132 0.000 0.768 32 A CB 0.059 19.006 19.000 -0.087 0.000 1.017 32 A HN 1.126 nan 8.150 nan 0.000 0.496 33 V N 0.880 120.704 119.914 -0.150 0.000 2.192 33 V HA 0.329 4.456 4.120 0.011 0.000 0.264 33 V C -0.311 175.715 176.094 -0.114 0.000 1.155 33 V CA -0.388 61.839 62.300 -0.123 0.000 1.005 33 V CB 0.245 31.955 31.823 -0.188 0.000 1.201 33 V HN 0.705 nan 8.190 nan 0.000 0.468 34 D N 2.443 122.809 120.400 -0.057 0.000 2.333 34 D HA 0.087 4.734 4.640 0.011 0.000 0.208 34 D C 1.222 177.514 176.300 -0.013 0.000 0.984 34 D CA 1.467 55.440 54.000 -0.045 0.000 0.873 34 D CB 0.795 41.574 40.800 -0.035 0.000 0.935 34 D HN 0.816 nan 8.370 nan 0.000 0.521 35 T N -4.554 110.013 114.554 0.021 0.000 2.906 35 T HA 0.531 4.887 4.350 0.011 0.000 0.295 35 T C 1.350 176.118 174.700 0.113 0.000 1.075 35 T CA -0.465 61.665 62.100 0.051 0.000 1.005 35 T CB 1.800 70.693 68.868 0.043 0.000 1.136 35 T HN -0.129 nan 8.240 nan 0.000 0.498 36 G N 0.419 109.291 108.800 0.120 0.000 2.442 36 G HA2 0.002 3.968 3.960 0.011 0.000 0.219 36 G HA3 0.002 3.968 3.960 0.011 0.000 0.219 36 G C 1.628 176.615 174.900 0.145 0.000 1.141 36 G CA 0.927 46.131 45.100 0.172 0.000 0.763 36 G HN 1.175 nan 8.290 nan 0.000 0.554 37 A N 0.692 123.568 122.820 0.094 0.000 1.898 37 A HA 0.078 4.405 4.320 0.011 0.000 0.216 37 A C 2.402 180.042 177.584 0.094 0.000 1.181 37 A CA 1.238 53.317 52.037 0.071 0.000 0.620 37 A CB -0.320 18.709 19.000 0.049 0.000 0.819 37 A HN 0.378 nan 8.150 nan 0.000 0.442 38 I N -1.679 118.957 120.570 0.110 0.000 2.179 38 I HA -0.211 3.966 4.170 0.011 0.000 0.242 38 I C 2.374 178.624 176.117 0.221 0.000 1.088 38 I CA 1.347 62.721 61.300 0.123 0.000 1.357 38 I CB -0.395 37.652 38.000 0.077 0.000 1.051 38 I HN 0.401 nan 8.210 nan 0.000 0.409 39 F N 1.852 121.832 119.950 0.049 0.000 2.069 39 F HA -0.294 4.241 4.527 0.013 0.000 0.298 39 F C 2.643 178.495 175.800 0.086 0.000 1.113 39 F CA 2.121 60.165 58.000 0.073 0.000 1.214 39 F CB -0.948 38.081 39.000 0.048 0.000 0.978 39 F HN 0.087 nan 8.300 nan 0.000 0.474 40 Q N 0.049 119.869 119.800 0.033 0.000 2.061 40 Q HA -0.172 4.175 4.340 0.011 0.000 0.204 40 Q C 2.276 178.266 176.000 -0.017 0.000 0.984 40 Q CA 2.185 57.927 55.803 -0.102 0.000 0.846 40 Q CB -0.451 28.245 28.738 -0.070 0.000 0.902 40 Q HN 0.437 nan 8.270 nan 0.000 0.421 41 A N -0.368 122.484 122.820 0.055 0.000 1.902 41 A HA -0.237 4.090 4.320 0.011 0.000 0.217 41 A C 1.841 179.476 177.584 0.086 0.000 1.181 41 A CA 1.788 53.860 52.037 0.057 0.000 0.623 41 A CB -0.984 18.058 19.000 0.069 0.000 0.818 41 A HN 0.679 nan 8.150 nan 0.000 0.443 42 H N -0.483 118.620 119.070 0.055 0.000 2.293 42 H HA -0.155 4.407 4.556 0.010 0.000 0.300 42 H C 2.025 177.383 175.328 0.050 0.000 1.082 42 H CA 2.261 58.349 56.048 0.067 0.000 1.308 42 H CB -0.687 29.144 29.762 0.115 0.000 1.375 42 H HN 0.424 nan 8.280 nan 0.000 0.495 43 c N 0.598 119.190 118.600 -0.012 0.000 2.425 43 c HA 0.037 4.613 4.570 0.011 0.000 0.277 43 c C 3.097 177.113 174.090 -0.123 0.000 1.280 43 c CA 0.885 57.144 56.329 -0.118 0.000 1.744 43 c CB -1.340 41.113 42.510 -0.095 0.000 1.989 43 c HN 0.776 nan 8.230 nan 0.000 0.491 44 A N 1.291 124.059 122.820 -0.086 0.000 2.019 44 A HA -0.145 4.182 4.320 0.011 0.000 0.219 44 A C 2.257 179.802 177.584 -0.066 0.000 1.164 44 A CA 2.034 54.030 52.037 -0.068 0.000 0.644 44 A CB -0.759 18.213 19.000 -0.047 0.000 0.805 44 A HN 0.716 nan 8.150 nan 0.000 0.449 45 S N 0.292 115.946 115.700 -0.076 0.000 2.547 45 S HA -0.111 4.365 4.470 0.011 0.000 0.235 45 S C 1.347 175.893 174.600 -0.089 0.000 0.980 45 S CA 1.146 59.305 58.200 -0.069 0.000 0.941 45 S CB -0.335 62.834 63.200 -0.051 0.000 0.763 45 S HN 0.777 nan 8.310 nan 0.000 0.532 46 K N -0.394 119.934 120.400 -0.119 0.000 2.438 46 K HA 0.484 4.810 4.320 0.011 0.000 0.205 46 K C 1.083 177.643 176.600 -0.066 0.000 1.033 46 K CA 0.182 56.412 56.287 -0.095 0.000 1.089 46 K CB -0.075 32.352 32.500 -0.121 0.000 0.857 46 K HN 0.387 nan 8.250 nan 0.000 0.522 47 G N 0.727 109.491 108.800 -0.060 0.000 2.162 47 G HA2 -0.265 3.702 3.960 0.011 0.000 0.260 47 G HA3 -0.265 3.702 3.960 0.011 0.000 0.260 47 G C -0.126 174.745 174.900 -0.048 0.000 0.976 47 G CA 0.382 45.454 45.100 -0.046 0.000 0.655 47 G HN 0.405 nan 8.290 nan 0.000 0.533 48 S N -0.422 115.241 115.700 -0.062 0.000 2.704 48 S HA 0.706 5.182 4.470 0.011 0.000 0.305 48 S C 0.174 174.726 174.600 -0.081 0.000 1.107 48 S CA -0.747 57.418 58.200 -0.059 0.000 0.993 48 S CB 1.561 64.731 63.200 -0.051 0.000 1.110 48 S HN 0.409 nan 8.310 nan 0.000 0.534 49 K N 2.039 122.390 120.400 -0.082 0.000 2.123 49 K HA 0.442 4.769 4.320 0.011 0.000 0.259 49 K C -2.725 173.760 176.600 -0.192 0.000 0.960 49 K CA -2.097 54.115 56.287 -0.124 0.000 0.872 49 K CB 0.983 33.432 32.500 -0.084 0.000 1.079 49 K HN 0.299 nan 8.250 nan 0.000 0.440 50 P HA 0.263 nan 4.420 nan 0.000 0.291 50 P C -0.966 176.098 177.300 -0.393 0.000 1.378 50 P CA -0.222 62.366 63.100 -0.853 0.000 0.853 50 P CB 0.521 31.234 31.700 -1.645 0.000 1.002 51 L N 3.186 124.418 121.223 0.015 0.000 2.319 51 L HA 0.605 4.952 4.340 0.011 0.000 0.267 51 L C -0.041 177.018 176.870 0.314 0.000 1.011 51 L CA -1.000 53.927 54.840 0.145 0.000 0.818 51 L CB 2.065 44.185 42.059 0.103 0.000 1.316 51 L HN 0.260 nan 8.230 nan 0.000 0.432 52 c N 1.121 119.874 118.600 0.254 0.000 2.271 52 c HA 0.593 5.170 4.570 0.011 0.000 0.323 52 c C 0.212 174.471 174.090 0.283 0.000 1.245 52 c CA -0.767 55.714 56.329 0.253 0.000 1.548 52 c CB -0.184 42.462 42.510 0.227 0.000 2.214 52 c HN 0.746 nan 8.230 nan 0.000 0.477 53 c N 1.658 120.370 118.600 0.187 0.000 2.771 53 c HA 0.536 5.112 4.570 0.011 0.000 0.333 53 c C 1.641 175.684 174.090 -0.080 0.000 1.267 53 c CA -0.604 55.790 56.329 0.109 0.000 1.721 53 c CB 1.490 44.045 42.510 0.076 0.000 2.222 53 c HN 0.767 nan 8.230 nan 0.000 0.485 54 V N -1.100 118.658 119.914 -0.260 0.000 3.573 54 V HA 0.450 4.577 4.120 0.011 0.000 0.270 54 V C 0.519 176.501 176.094 -0.186 0.000 1.221 54 V CA 1.024 63.094 62.300 -0.384 0.000 1.163 54 V CB -1.204 30.296 31.823 -0.540 0.000 0.847 54 V HN 1.014 nan 8.190 nan 0.000 0.468 55 A N 1.017 123.774 122.820 -0.105 0.000 2.549 55 A HA 0.823 5.149 4.320 0.011 0.000 0.297 55 A C -3.005 174.559 177.584 -0.034 0.000 1.061 55 A CA -1.333 50.665 52.037 -0.066 0.000 0.690 55 A CB 1.613 20.579 19.000 -0.056 0.000 1.287 55 A HN 0.093 nan 8.150 nan 0.000 0.402 56 P HA 0.324 nan 4.420 nan 0.000 0.211 56 P C -0.525 176.770 177.300 -0.008 0.000 1.833 56 P CA 0.079 63.170 63.100 -0.016 0.000 0.938 56 P CB -0.364 31.322 31.700 -0.023 0.000 1.808 57 V N -3.347 116.566 119.914 -0.003 0.000 3.049 57 V HA 0.874 5.001 4.120 0.011 0.000 0.309 57 V C -0.210 175.890 176.094 0.011 0.000 1.148 57 V CA -1.803 60.498 62.300 0.002 0.000 0.990 57 V CB 1.556 33.376 31.823 -0.004 0.000 1.039 57 V HN 0.146 nan 8.190 nan 0.000 0.430 58 A N 1.734 124.563 122.820 0.015 0.000 2.511 58 A HA 0.588 4.914 4.320 0.011 0.000 0.242 58 A C -0.131 177.460 177.584 0.012 0.000 1.069 58 A CA 0.915 52.963 52.037 0.018 0.000 0.763 58 A CB -0.320 18.691 19.000 0.018 0.000 1.001 58 A HN 1.305 nan 8.150 nan 0.000 0.498 59 D N 0.034 120.443 120.400 0.014 0.000 2.769 59 D HA 0.246 4.893 4.640 0.011 0.000 0.219 59 D C 0.594 176.902 176.300 0.013 0.000 1.245 59 D CA -0.501 53.505 54.000 0.010 0.000 0.801 59 D CB 0.999 41.803 40.800 0.006 0.000 1.598 59 D HN 0.327 nan 8.370 nan 0.000 0.485 60 Q N 0.711 120.517 119.800 0.010 0.000 2.230 60 Q HA 0.194 4.540 4.340 0.011 0.000 0.202 60 Q C -0.257 175.751 176.000 0.013 0.000 0.963 60 Q CA 0.912 56.721 55.803 0.011 0.000 0.866 60 Q CB 0.471 29.213 28.738 0.008 0.000 0.931 60 Q HN 0.429 nan 8.270 nan 0.000 0.452 61 A N 0.713 123.541 122.820 0.013 0.000 2.541 61 A HA 0.536 4.862 4.320 0.011 0.000 0.285 61 A C -0.828 176.766 177.584 0.017 0.000 1.058 61 A CA -0.684 51.364 52.037 0.017 0.000 0.886 61 A CB 0.344 19.353 19.000 0.015 0.000 1.411 61 A HN 0.213 nan 8.150 nan 0.000 0.403 62 L N -0.281 120.956 121.223 0.024 0.000 2.397 62 L HA 0.827 5.173 4.340 0.011 0.000 0.251 62 L C -1.261 175.636 176.870 0.045 0.000 1.064 62 L CA -1.316 53.535 54.840 0.019 0.000 0.859 62 L CB 1.433 43.492 42.059 0.000 0.000 1.468 62 L HN 0.419 nan 8.230 nan 0.000 0.411 63 L N 1.428 122.674 121.223 0.040 0.000 2.418 63 L HA 0.376 4.723 4.340 0.011 0.000 0.274 63 L C -0.753 176.239 176.870 0.203 0.000 1.135 63 L CA 0.158 55.075 54.840 0.130 0.000 0.870 63 L CB 0.560 42.684 42.059 0.109 0.000 1.154 63 L HN 0.588 nan 8.230 nan 0.000 0.462 64 c N 2.631 121.421 118.600 0.317 0.000 2.985 64 c HA 0.479 5.055 4.570 0.011 0.000 0.314 64 c C -0.289 173.948 174.090 0.245 0.000 1.215 64 c CA -0.928 55.595 56.329 0.323 0.000 1.414 64 c CB 2.149 44.761 42.510 0.171 0.000 1.842 64 c HN 0.729 nan 8.230 nan 0.000 0.477 65 Q N 0.664 120.578 119.800 0.190 0.000 2.351 65 Q HA 0.472 4.818 4.340 0.011 0.000 0.273 65 Q C -0.743 175.278 176.000 0.034 0.000 1.077 65 Q CA -0.722 55.078 55.803 -0.006 0.000 0.843 65 Q CB 2.006 30.611 28.738 -0.222 0.000 1.367 65 Q HN 0.586 nan 8.270 nan 0.000 0.449 66 K N 0.622 121.018 120.400 -0.006 0.000 2.401 66 K HA 0.381 4.707 4.320 0.011 0.000 0.278 66 K C -0.659 175.951 176.600 0.017 0.000 1.018 66 K CA -0.052 56.234 56.287 -0.001 0.000 0.981 66 K CB 0.606 33.094 32.500 -0.019 0.000 0.933 66 K HN 0.643 nan 8.250 nan 0.000 0.477 67 A N 0.000 122.838 122.820 0.030 0.000 2.254 67 A HA 0.000 4.327 4.320 0.011 0.000 0.244 67 A CA 0.000 52.077 52.037 0.067 0.000 0.836 67 A CB 0.000 19.078 19.000 0.130 0.000 0.831 67 A HN 0.000 nan 8.150 nan 0.000 0.486