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 2pl6_1_H DATA FIRST_RESID 1 DATA SEQUENCE AVcPTGLFSN PLccATNVLD LIGVDcKTPT IAVDTGAIFQ AHcASKGSKP DATA SEQUENCE LccVAPVADQ ALLcQKAIGT F 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 0.000 1 A C 0.000 177.596 177.584 0.020 0.000 0.000 1 A CA 0.000 52.038 52.037 0.002 0.000 0.000 1 A CB 0.000 18.995 19.000 -0.008 0.000 0.000 2 V N -2.765 117.155 119.914 0.009 0.000 2.871 2 V HA 0.230 4.350 4.120 0.001 0.000 0.256 2 V C 0.675 176.835 176.094 0.111 0.000 1.082 2 V CA 1.046 63.390 62.300 0.074 0.000 1.105 2 V CB -1.127 30.715 31.823 0.033 0.000 0.713 2 V HN 0.974 nan 8.190 nan 0.000 0.473 3 c N 1.568 120.202 118.600 0.057 0.000 2.634 3 c HA 0.680 5.251 4.570 0.001 0.000 0.313 3 c C -2.480 171.652 174.090 0.070 0.000 1.198 3 c CA -1.132 55.250 56.329 0.089 0.000 1.605 3 c CB 1.926 44.489 42.510 0.089 0.000 2.196 3 c HN 0.427 nan 8.230 nan 0.000 0.486 4 P HA 0.230 nan 4.420 nan 0.000 0.275 4 P C -0.255 177.092 177.300 0.078 0.000 1.228 4 P CA 0.250 63.396 63.100 0.078 0.000 0.786 4 P CB 0.586 32.341 31.700 0.092 0.000 0.927 5 T N -0.724 113.861 114.554 0.052 0.000 2.918 5 T HA 0.491 4.842 4.350 0.001 0.000 0.302 5 T C 0.860 175.587 174.700 0.045 0.000 1.045 5 T CA 0.488 62.611 62.100 0.038 0.000 1.114 5 T CB 0.467 69.348 68.868 0.023 0.000 0.965 5 T HN 0.882 nan 8.240 nan 0.000 0.540 6 G N 1.604 110.420 108.800 0.027 0.000 2.659 6 G HA2 -0.145 3.815 3.960 0.001 0.000 0.214 6 G HA3 -0.145 3.815 3.960 0.001 0.000 0.214 6 G C 0.294 175.183 174.900 -0.018 0.000 1.191 6 G CA 0.001 45.110 45.100 0.014 0.000 1.141 6 G HN 1.065 nan 8.290 nan 0.000 0.581 7 L N 0.258 121.456 121.223 -0.042 0.000 1.994 7 L HA 0.398 4.739 4.340 0.001 0.000 0.208 7 L C 1.694 178.356 176.870 -0.346 0.000 1.071 7 L CA 2.303 57.005 54.840 -0.230 0.000 0.745 7 L CB -0.505 41.355 42.059 -0.331 0.000 0.892 7 L HN 0.412 nan 8.230 nan 0.000 0.431 8 F N -0.471 119.491 119.950 0.020 0.000 2.883 8 F HA 0.239 4.767 4.527 0.002 0.000 0.312 8 F C 1.564 177.382 175.800 0.030 0.000 1.246 8 F CA 0.133 58.150 58.000 0.029 0.000 1.238 8 F CB -0.527 38.494 39.000 0.035 0.000 1.195 8 F HN 0.090 nan 8.300 nan 0.000 0.526 9 S N -1.803 113.966 115.700 0.116 0.000 2.575 9 S HA 0.129 4.599 4.470 0.001 0.000 0.215 9 S C 0.355 174.985 174.600 0.051 0.000 0.966 9 S CA -0.318 57.927 58.200 0.075 0.000 0.911 9 S CB -0.271 62.949 63.200 0.033 0.000 0.780 9 S HN 0.247 nan 8.310 nan 0.000 0.514 10 N N 3.914 122.654 118.700 0.067 0.000 2.444 10 N HA 0.365 5.106 4.740 0.001 0.000 0.262 10 N C -3.133 172.421 175.510 0.073 0.000 0.974 10 N CA -1.307 51.769 53.050 0.044 0.000 0.933 10 N CB 1.754 40.263 38.487 0.036 0.000 1.137 10 N HN 0.262 nan 8.380 nan 0.000 0.498 11 P HA 0.333 nan 4.420 nan 0.000 0.286 11 P C -0.660 176.712 177.300 0.120 0.000 1.269 11 P CA -0.192 62.911 63.100 0.005 0.000 0.787 11 P CB 1.283 32.674 31.700 -0.514 0.000 0.920 12 L N 2.823 124.244 121.223 0.330 0.000 2.434 12 L HA 0.457 4.797 4.340 0.001 0.000 0.260 12 L C -0.382 176.669 176.870 0.301 0.000 0.983 12 L CA -0.905 54.089 54.840 0.257 0.000 0.820 12 L CB 2.464 44.617 42.059 0.157 0.000 1.361 12 L HN 0.310 nan 8.230 nan 0.000 0.410 13 c N 1.465 120.190 118.600 0.208 0.000 2.265 13 c HA 0.608 5.179 4.570 0.001 0.000 0.332 13 c C 0.164 174.284 174.090 0.050 0.000 1.248 13 c CA -0.645 55.748 56.329 0.107 0.000 1.727 13 c CB -0.406 42.136 42.510 0.054 0.000 2.348 13 c HN 0.719 nan 8.230 nan 0.000 0.519 14 c N 1.919 120.532 118.600 0.022 0.000 2.707 14 c HA 0.659 5.230 4.570 0.001 0.000 0.313 14 c C 1.640 175.725 174.090 -0.008 0.000 1.209 14 c CA -0.501 55.837 56.329 0.015 0.000 1.635 14 c CB 1.116 43.644 42.510 0.030 0.000 2.206 14 c HN 1.033 nan 8.230 nan 0.000 0.485 15 A N 1.206 124.022 122.820 -0.007 0.000 1.883 15 A HA 0.156 4.476 4.320 0.001 0.000 0.217 15 A C 1.052 178.624 177.584 -0.019 0.000 1.186 15 A CA 2.519 54.546 52.037 -0.017 0.000 0.624 15 A CB -0.317 18.676 19.000 -0.012 0.000 0.822 15 A HN 0.937 nan 8.150 nan 0.000 0.444 16 T N -2.882 111.667 114.554 -0.009 0.000 2.733 16 T HA 0.394 4.744 4.350 0.001 0.000 0.312 16 T C -2.108 172.595 174.700 0.004 0.000 1.590 16 T CA -0.609 61.486 62.100 -0.008 0.000 1.005 16 T CB 1.197 70.059 68.868 -0.011 0.000 1.528 16 T HN 0.173 nan 8.240 nan 0.000 0.496 17 N N 2.045 120.748 118.700 0.005 0.000 2.707 17 N HA 0.416 5.157 4.740 0.001 0.000 0.235 17 N C -0.552 174.966 175.510 0.014 0.000 1.028 17 N CA -0.306 52.752 53.050 0.015 0.000 0.906 17 N CB 0.556 39.050 38.487 0.012 0.000 1.131 17 N HN 0.451 nan 8.380 nan 0.000 0.509 18 V N 4.923 124.846 119.914 0.016 0.000 2.584 18 V HA -0.058 4.063 4.120 0.001 0.000 0.303 18 V C 1.509 177.613 176.094 0.016 0.000 1.035 18 V CA 0.106 62.415 62.300 0.014 0.000 1.172 18 V CB -0.209 31.623 31.823 0.015 0.000 0.896 18 V HN 0.732 nan 8.190 nan 0.000 0.486 19 L N 3.916 125.146 121.223 0.012 0.000 3.970 19 L HA -0.272 4.068 4.340 0.001 0.000 0.425 19 L C 0.777 177.654 176.870 0.013 0.000 1.162 19 L CA 0.686 55.534 54.840 0.012 0.000 0.968 19 L CB -1.667 40.401 42.059 0.015 0.000 1.896 19 L HN 0.913 nan 8.230 nan 0.000 1.006 20 D N -1.162 119.245 120.400 0.011 0.000 2.772 20 D HA -0.221 4.420 4.640 0.001 0.000 0.233 20 D C 0.869 177.177 176.300 0.012 0.000 1.143 20 D CA 1.390 55.393 54.000 0.005 0.000 0.700 20 D CB -0.811 39.986 40.800 -0.005 0.000 1.076 20 D HN 0.586 nan 8.370 nan 0.000 0.430 21 L N -1.274 119.968 121.223 0.032 0.000 2.877 21 L HA 0.239 4.580 4.340 0.001 0.000 0.275 21 L C 0.649 177.565 176.870 0.076 0.000 1.027 21 L CA 0.053 54.929 54.840 0.060 0.000 1.135 21 L CB 0.710 42.803 42.059 0.058 0.000 2.080 21 L HN -0.093 nan 8.230 nan 0.000 0.560 22 I N 1.292 121.894 120.570 0.053 0.000 2.330 22 I HA 0.301 4.471 4.170 0.001 0.000 0.286 22 I C 0.580 176.724 176.117 0.045 0.000 1.025 22 I CA -0.417 60.913 61.300 0.051 0.000 1.197 22 I CB 1.368 39.390 38.000 0.037 0.000 1.358 22 I HN -0.018 nan 8.210 nan 0.000 0.467 23 G N 6.066 114.900 108.800 0.057 0.000 2.354 23 G HA2 0.415 4.375 3.960 0.001 0.000 0.266 23 G HA3 0.415 4.375 3.960 0.001 0.000 0.266 23 G C -0.346 174.576 174.900 0.037 0.000 1.242 23 G CA -0.086 45.044 45.100 0.050 0.000 0.923 23 G HN 0.360 nan 8.290 nan 0.000 0.476 24 V N 2.696 122.625 119.914 0.026 0.000 2.715 24 V HA 0.340 4.461 4.120 0.001 0.000 0.310 24 V C 0.566 176.669 176.094 0.015 0.000 1.054 24 V CA -0.003 62.309 62.300 0.019 0.000 0.928 24 V CB 1.724 33.554 31.823 0.012 0.000 1.007 24 V HN 1.029 nan 8.190 nan 0.000 0.437 25 D N 1.893 122.301 120.400 0.013 0.000 2.708 25 D HA -0.192 4.449 4.640 0.001 0.000 0.236 25 D C 0.187 176.496 176.300 0.015 0.000 1.146 25 D CA 0.585 54.591 54.000 0.010 0.000 0.662 25 D CB -0.859 39.942 40.800 0.003 0.000 1.059 25 D HN 0.600 nan 8.370 nan 0.000 0.428 26 c N 0.353 118.968 118.600 0.025 0.000 2.633 26 c HA 0.578 5.149 4.570 0.001 0.000 0.345 26 c C 0.766 174.877 174.090 0.035 0.000 1.384 26 c CA -0.110 56.242 56.329 0.037 0.000 2.418 26 c CB 0.670 43.210 42.510 0.050 0.000 2.425 26 c HN 0.387 nan 8.230 nan 0.000 0.705 27 K N -0.075 120.355 120.400 0.050 0.000 2.570 27 K HA 0.224 4.544 4.320 0.001 0.000 0.256 27 K C -0.976 175.669 176.600 0.075 0.000 0.939 27 K CA -0.276 56.040 56.287 0.048 0.000 0.833 27 K CB 1.626 34.143 32.500 0.029 0.000 1.318 27 K HN 0.697 nan 8.250 nan 0.000 0.433 28 T N 2.779 117.374 114.554 0.069 0.000 2.916 28 T HA 0.217 4.568 4.350 0.001 0.000 0.303 28 T C -2.322 172.448 174.700 0.117 0.000 1.025 28 T CA -1.007 61.140 62.100 0.079 0.000 1.142 28 T CB 0.338 69.237 68.868 0.052 0.000 0.947 28 T HN 0.139 nan 8.240 nan 0.000 0.544 29 P HA 0.124 nan 4.420 nan 0.000 0.267 29 P C 0.464 177.888 177.300 0.206 0.000 1.200 29 P CA -0.055 63.209 63.100 0.274 0.000 0.772 29 P CB 0.423 32.220 31.700 0.162 0.000 0.855 30 T N -1.096 113.661 114.554 0.338 0.000 3.129 30 T HA 0.435 4.785 4.350 0.001 0.000 0.267 30 T C 0.547 175.220 174.700 -0.046 0.000 1.018 30 T CA -0.217 61.958 62.100 0.125 0.000 0.903 30 T CB -0.831 68.144 68.868 0.178 0.000 1.067 30 T HN 0.432 nan 8.240 nan 0.000 0.549 31 I N -2.788 117.638 120.570 -0.239 0.000 3.195 31 I HA 0.891 5.062 4.170 0.001 0.000 0.313 31 I C -0.932 175.049 176.117 -0.227 0.000 1.237 31 I CA -2.107 59.037 61.300 -0.260 0.000 0.963 31 I CB 1.542 39.312 38.000 -0.383 0.000 1.278 31 I HN -0.058 nan 8.210 nan 0.000 0.460 32 A N 2.422 125.149 122.820 -0.155 0.000 2.409 32 A HA 0.572 4.893 4.320 0.001 0.000 0.262 32 A C 0.040 177.544 177.584 -0.134 0.000 1.113 32 A CA -0.216 51.746 52.037 -0.124 0.000 0.790 32 A CB 0.383 19.333 19.000 -0.084 0.000 1.046 32 A HN 1.256 nan 8.150 nan 0.000 0.496 33 V N 1.116 120.941 119.914 -0.147 0.000 2.239 33 V HA 0.345 4.465 4.120 0.001 0.000 0.267 33 V C -0.201 175.824 176.094 -0.115 0.000 1.056 33 V CA -0.553 61.668 62.300 -0.132 0.000 0.830 33 V CB 0.391 32.060 31.823 -0.258 0.000 1.090 33 V HN 0.788 nan 8.190 nan 0.000 0.459 34 D N 2.678 123.045 120.400 -0.055 0.000 2.183 34 D HA 0.015 4.655 4.640 0.001 0.000 0.205 34 D C 1.279 177.577 176.300 -0.003 0.000 0.962 34 D CA 1.670 55.649 54.000 -0.036 0.000 0.849 34 D CB 0.457 41.243 40.800 -0.024 0.000 0.978 34 D HN 0.753 nan 8.370 nan 0.000 0.488 35 T N -2.976 111.594 114.554 0.027 0.000 2.940 35 T HA 0.520 4.871 4.350 0.001 0.000 0.288 35 T C 1.411 176.183 174.700 0.119 0.000 1.033 35 T CA -0.424 61.710 62.100 0.057 0.000 1.033 35 T CB 2.064 70.960 68.868 0.047 0.000 1.079 35 T HN -0.046 nan 8.240 nan 0.000 0.496 36 G N 0.460 109.337 108.800 0.128 0.000 2.442 36 G HA2 -0.021 3.940 3.960 0.001 0.000 0.219 36 G HA3 -0.021 3.940 3.960 0.001 0.000 0.219 36 G C 1.659 176.653 174.900 0.156 0.000 1.141 36 G CA 0.785 45.994 45.100 0.181 0.000 0.763 36 G HN 1.112 nan 8.290 nan 0.000 0.554 37 A N 0.894 123.776 122.820 0.103 0.000 1.877 37 A HA 0.013 4.334 4.320 0.001 0.000 0.216 37 A C 2.393 180.042 177.584 0.109 0.000 1.186 37 A CA 1.407 53.494 52.037 0.083 0.000 0.620 37 A CB -0.348 18.686 19.000 0.058 0.000 0.822 37 A HN 0.393 nan 8.150 nan 0.000 0.443 38 I N -1.762 118.882 120.570 0.123 0.000 2.315 38 I HA -0.163 4.008 4.170 0.001 0.000 0.248 38 I C 2.356 178.618 176.117 0.243 0.000 1.117 38 I CA 0.955 62.336 61.300 0.134 0.000 1.404 38 I CB -0.403 37.646 38.000 0.081 0.000 1.071 38 I HN 0.369 nan 8.210 nan 0.000 0.419 39 F N 2.011 121.998 119.950 0.063 0.000 2.069 39 F HA -0.264 4.265 4.527 0.002 0.000 0.298 39 F C 2.606 178.465 175.800 0.100 0.000 1.113 39 F CA 1.888 59.941 58.000 0.088 0.000 1.214 39 F CB -0.923 38.114 39.000 0.061 0.000 0.978 39 F HN 0.093 nan 8.300 nan 0.000 0.474 40 Q N -0.164 119.684 119.800 0.081 0.000 2.050 40 Q HA -0.166 4.174 4.340 0.001 0.000 0.202 40 Q C 2.310 178.325 176.000 0.025 0.000 0.980 40 Q CA 1.733 57.498 55.803 -0.062 0.000 0.840 40 Q CB -0.327 28.391 28.738 -0.033 0.000 0.898 40 Q HN 0.455 nan 8.270 nan 0.000 0.424 41 A N -0.058 122.816 122.820 0.089 0.000 1.902 41 A HA -0.252 4.068 4.320 0.001 0.000 0.217 41 A C 1.801 179.462 177.584 0.129 0.000 1.181 41 A CA 1.899 53.990 52.037 0.091 0.000 0.623 41 A CB -0.985 18.072 19.000 0.095 0.000 0.818 41 A HN 0.600 nan 8.150 nan 0.000 0.443 42 H N -0.429 118.692 119.070 0.085 0.000 2.319 42 H HA -0.157 4.399 4.556 0.001 0.000 0.299 42 H C 2.030 177.403 175.328 0.076 0.000 1.092 42 H CA 2.029 58.132 56.048 0.092 0.000 1.302 42 H CB -0.751 29.096 29.762 0.141 0.000 1.373 42 H HN 0.439 nan 8.280 nan 0.000 0.497 43 c N 0.402 118.997 118.600 -0.009 0.000 2.453 43 c HA 0.051 4.622 4.570 0.001 0.000 0.277 43 c C 3.128 177.158 174.090 -0.099 0.000 1.262 43 c CA 0.917 57.180 56.329 -0.111 0.000 1.718 43 c CB -1.336 41.116 42.510 -0.097 0.000 2.031 43 c HN 0.776 nan 8.230 nan 0.000 0.480 44 A N 0.170 122.955 122.820 -0.058 0.000 1.948 44 A HA -0.232 4.089 4.320 0.001 0.000 0.220 44 A C 2.304 179.860 177.584 -0.046 0.000 1.177 44 A CA 2.233 54.242 52.037 -0.047 0.000 0.636 44 A CB -0.978 18.007 19.000 -0.024 0.000 0.815 44 A HN 0.556 nan 8.150 nan 0.000 0.449 45 S N -0.549 115.126 115.700 -0.042 0.000 2.400 45 S HA -0.167 4.303 4.470 0.001 0.000 0.232 45 S C 1.718 176.281 174.600 -0.061 0.000 1.025 45 S CA 1.830 60.010 58.200 -0.034 0.000 0.993 45 S CB -0.273 62.924 63.200 -0.006 0.000 0.808 45 S HN 0.652 nan 8.310 nan 0.000 0.478 46 K N -0.462 119.876 120.400 -0.103 0.000 2.374 46 K HA 0.272 4.592 4.320 0.001 0.000 0.196 46 K C 1.132 177.694 176.600 -0.064 0.000 1.023 46 K CA 0.466 56.698 56.287 -0.091 0.000 1.103 46 K CB 0.276 32.696 32.500 -0.132 0.000 0.848 46 K HN 0.437 nan 8.250 nan 0.000 0.528 47 G N 1.357 110.121 108.800 -0.061 0.000 2.143 47 G HA2 -0.240 3.720 3.960 0.001 0.000 0.249 47 G HA3 -0.240 3.720 3.960 0.001 0.000 0.249 47 G C 0.032 174.898 174.900 -0.057 0.000 0.981 47 G CA 0.286 45.355 45.100 -0.053 0.000 0.665 47 G HN 0.282 nan 8.290 nan 0.000 0.528 48 S N -0.608 115.053 115.700 -0.066 0.000 2.767 48 S HA 0.762 5.232 4.470 0.001 0.000 0.300 48 S C 0.114 174.667 174.600 -0.079 0.000 1.123 48 S CA -0.730 57.432 58.200 -0.062 0.000 0.992 48 S CB 1.675 64.844 63.200 -0.053 0.000 1.138 48 S HN 0.419 nan 8.310 nan 0.000 0.550 49 K N 1.862 122.215 120.400 -0.079 0.000 2.203 49 K HA 0.451 4.771 4.320 0.001 0.000 0.251 49 K C -2.809 173.683 176.600 -0.180 0.000 0.944 49 K CA -2.236 53.983 56.287 -0.112 0.000 0.829 49 K CB 1.225 33.681 32.500 -0.074 0.000 1.125 49 K HN 0.332 nan 8.250 nan 0.000 0.430 50 P HA 0.179 nan 4.420 nan 0.000 0.281 50 P C -0.970 176.094 177.300 -0.394 0.000 1.286 50 P CA -0.002 62.615 63.100 -0.806 0.000 0.772 50 P CB 0.586 31.364 31.700 -1.536 0.000 0.862 51 L N 3.555 124.754 121.223 -0.040 0.000 2.333 51 L HA 0.572 4.913 4.340 0.001 0.000 0.263 51 L C -0.229 176.813 176.870 0.285 0.000 1.014 51 L CA -0.961 53.941 54.840 0.104 0.000 0.820 51 L CB 2.344 44.453 42.059 0.083 0.000 1.352 51 L HN 0.310 nan 8.230 nan 0.000 0.421 52 c N 1.026 119.761 118.600 0.225 0.000 2.281 52 c HA 0.661 5.231 4.570 0.001 0.000 0.323 52 c C 0.155 174.441 174.090 0.326 0.000 1.270 52 c CA -0.804 55.682 56.329 0.262 0.000 1.559 52 c CB 0.083 42.731 42.510 0.230 0.000 2.239 52 c HN 0.779 nan 8.230 nan 0.000 0.488 53 c N 1.536 120.296 118.600 0.267 0.000 2.822 53 c HA 0.550 5.120 4.570 0.001 0.000 0.341 53 c C 1.755 175.897 174.090 0.086 0.000 1.301 53 c CA -0.607 55.867 56.329 0.242 0.000 1.706 53 c CB 1.160 43.762 42.510 0.154 0.000 2.178 53 c HN 0.789 nan 8.230 nan 0.000 0.481 54 V N -1.181 118.707 119.914 -0.044 0.000 3.041 54 V HA 0.348 4.468 4.120 0.001 0.000 0.260 54 V C 0.616 176.670 176.094 -0.066 0.000 1.105 54 V CA 1.494 63.704 62.300 -0.150 0.000 1.125 54 V CB -1.091 30.594 31.823 -0.230 0.000 0.730 54 V HN 1.068 nan 8.190 nan 0.000 0.479 55 A N 0.717 123.526 122.820 -0.019 0.000 2.475 55 A HA 0.817 5.138 4.320 0.001 0.000 0.301 55 A C -2.281 175.311 177.584 0.013 0.000 1.059 55 A CA -1.273 50.760 52.037 -0.008 0.000 0.710 55 A CB 1.443 20.437 19.000 -0.009 0.000 1.288 55 A HN 0.095 nan 8.150 nan 0.000 0.408 56 P HA 0.060 nan 4.420 nan 0.000 0.249 56 P C 0.152 177.464 177.300 0.020 0.000 1.229 56 P CA 0.627 63.737 63.100 0.016 0.000 0.788 56 P CB -0.284 31.419 31.700 0.005 0.000 1.072 57 V N -2.351 117.573 119.914 0.017 0.000 2.333 57 V HA 0.685 4.806 4.120 0.001 0.000 0.274 57 V C 0.870 176.979 176.094 0.024 0.000 1.028 57 V CA -1.119 61.192 62.300 0.018 0.000 0.851 57 V CB 0.517 32.347 31.823 0.011 0.000 1.000 57 V HN -0.021 nan 8.190 nan 0.000 0.456 58 A N 3.521 126.359 122.820 0.029 0.000 2.863 58 A HA 0.139 4.460 4.320 0.001 0.000 0.246 58 A C 0.368 177.966 177.584 0.024 0.000 1.772 58 A CA -0.027 52.030 52.037 0.032 0.000 1.456 58 A CB -1.165 17.857 19.000 0.035 0.000 0.930 58 A HN 0.876 nan 8.150 nan 0.000 0.630 59 D N 0.597 121.009 120.400 0.020 0.000 2.256 59 D HA 0.143 4.783 4.640 0.001 0.000 0.250 59 D C 0.391 176.701 176.300 0.017 0.000 1.093 59 D CA -0.025 53.984 54.000 0.016 0.000 0.882 59 D CB 0.708 41.516 40.800 0.012 0.000 1.185 59 D HN 0.572 nan 8.370 nan 0.000 0.437 60 Q N 0.919 120.727 119.800 0.014 0.000 2.549 60 Q HA 0.115 4.455 4.340 0.001 0.000 0.347 60 Q C -0.661 175.348 176.000 0.015 0.000 1.081 60 Q CA 0.358 56.170 55.803 0.014 0.000 1.093 60 Q CB 0.061 28.805 28.738 0.011 0.000 1.067 60 Q HN 0.609 nan 8.270 nan 0.000 0.398 61 A N 3.015 125.846 122.820 0.019 0.000 2.244 61 A HA -0.017 4.303 4.320 0.001 0.000 0.605 61 A C -1.501 176.097 177.584 0.024 0.000 0.381 61 A CA 0.161 52.210 52.037 0.021 0.000 0.288 61 A CB -1.276 17.733 19.000 0.016 0.000 3.501 61 A HN 0.816 nan 8.150 nan 0.000 0.485 62 L N 2.803 124.046 121.223 0.034 0.000 2.506 62 L HA 0.848 5.188 4.340 0.001 0.000 0.257 62 L C -0.699 176.207 176.870 0.061 0.000 0.964 62 L CA -0.748 54.115 54.840 0.039 0.000 0.836 62 L CB 1.874 43.958 42.059 0.042 0.000 1.384 62 L HN 1.271 nan 8.230 nan 0.000 0.410 63 L N 3.767 125.027 121.223 0.061 0.000 2.360 63 L HA 0.606 4.946 4.340 0.001 0.000 0.276 63 L C -0.812 176.189 176.870 0.218 0.000 1.121 63 L CA 0.663 55.572 54.840 0.115 0.000 0.845 63 L CB 0.212 42.310 42.059 0.065 0.000 1.143 63 L HN 0.802 nan 8.230 nan 0.000 0.452 64 c N 3.443 122.210 118.600 0.279 0.000 3.285 64 c HA 0.801 5.372 4.570 0.001 0.000 0.320 64 c C -0.648 173.534 174.090 0.153 0.000 1.411 64 c CA -0.823 55.693 56.329 0.311 0.000 1.429 64 c CB 2.073 44.684 42.510 0.168 0.000 1.812 64 c HN 0.873 nan 8.230 nan 0.000 0.454 65 Q N 0.341 120.130 119.800 -0.019 0.000 2.462 65 Q HA 0.490 4.831 4.340 0.001 0.000 0.285 65 Q C -1.329 174.605 176.000 -0.111 0.000 1.035 65 Q CA -0.761 54.913 55.803 -0.214 0.000 0.799 65 Q CB 1.614 29.964 28.738 -0.647 0.000 1.452 65 Q HN 0.640 nan 8.270 nan 0.000 0.404 66 K N 0.847 121.188 120.400 -0.099 0.000 2.484 66 K HA 0.309 4.629 4.320 0.001 0.000 0.280 66 K C -0.506 176.065 176.600 -0.049 0.000 1.013 66 K CA 0.443 56.692 56.287 -0.062 0.000 1.029 66 K CB 0.485 32.951 32.500 -0.057 0.000 0.902 66 K HN 0.663 nan 8.250 nan 0.000 0.481 67 A N 4.634 127.439 122.820 -0.025 0.000 2.425 67 A HA 0.149 4.469 4.320 0.001 0.000 0.249 67 A C -0.089 177.498 177.584 0.004 0.000 1.084 67 A CA -0.574 51.488 52.037 0.041 0.000 0.781 67 A CB 0.124 19.172 19.000 0.079 0.000 1.019 67 A HN 0.756 nan 8.150 nan 0.000 0.490 68 I N 1.843 122.431 120.570 0.030 0.000 2.828 68 I HA 0.291 4.462 4.170 0.001 0.000 0.292 68 I C 1.230 177.347 176.117 0.001 0.000 1.206 68 I CA 1.852 63.155 61.300 0.006 0.000 1.420 68 I CB -0.165 37.847 38.000 0.019 0.000 1.368 68 I HN 1.175 nan 8.210 nan 0.000 0.556 69 G N 3.522 112.301 108.800 -0.034 0.000 3.030 69 G HA2 -0.200 3.760 3.960 0.001 0.000 0.233 69 G HA3 -0.200 3.760 3.960 0.001 0.000 0.233 69 G C 0.463 175.327 174.900 -0.059 0.000 1.091 69 G CA 0.125 45.200 45.100 -0.043 0.000 1.113 69 G HN 0.818 nan 8.290 nan 0.000 0.556 70 T N 0.051 114.548 114.554 -0.095 0.000 2.496 70 T HA 0.368 4.719 4.350 0.001 0.000 0.254 70 T C 1.040 175.769 174.700 0.048 0.000 1.161 70 T CA 2.839 64.902 62.100 -0.061 0.000 1.231 70 T CB -0.117 68.659 68.868 -0.154 0.000 0.866 70 T HN 1.668 nan 8.240 nan 0.000 0.396 71 F N 0.000 119.922 119.950 -0.046 0.000 0.000 71 F HA 0.000 4.525 4.527 -0.003 0.000 0.000 71 F CA 0.000 57.976 58.000 -0.040 0.000 0.000 71 F CB 0.000 38.975 39.000 -0.042 0.000 0.000 71 F HN 0.000 nan 8.300 nan 0.000 0.000