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 2vyx_1_I DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDFFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLEET 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 3.960 3.960 0.000 0.000 0.244 2 G C 0.000 174.883 174.900 -0.028 0.000 0.946 2 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 3 K N -0.155 120.225 120.400 -0.033 0.000 2.380 3 K HA 0.537 4.857 4.320 0.000 0.000 0.267 3 K C -0.380 176.146 176.600 -0.123 0.000 0.990 3 K CA -0.002 56.202 56.287 -0.138 0.000 0.946 3 K CB 1.458 33.831 32.500 -0.213 0.000 0.937 3 K HN 0.285 nan 8.250 nan 0.000 0.491 4 V N 2.643 122.414 119.914 -0.238 0.000 2.604 4 V HA 0.356 4.476 4.120 0.000 0.000 0.305 4 V C -1.167 174.726 176.094 -0.334 0.000 1.043 4 V CA -0.917 61.295 62.300 -0.146 0.000 0.888 4 V CB 0.840 32.613 31.823 -0.083 0.000 0.995 4 V HN 0.541 nan 8.190 nan 0.000 0.429 5 Y N 2.407 122.669 120.300 -0.063 0.000 2.487 5 Y HA 0.730 5.280 4.550 0.000 0.000 0.337 5 Y C 0.120 175.878 175.900 -0.237 0.000 1.076 5 Y CA -1.021 57.000 58.100 -0.132 0.000 1.115 5 Y CB 1.725 40.190 38.460 0.007 0.000 1.235 5 Y HN 0.543 nan 8.280 nan 0.000 0.468 6 K N 1.840 122.005 120.400 -0.392 0.000 2.270 6 K HA 0.480 4.800 4.320 0.000 0.000 0.255 6 K C -1.576 174.762 176.600 -0.437 0.000 0.936 6 K CA -0.666 55.333 56.287 -0.480 0.000 0.809 6 K CB 1.005 33.047 32.500 -0.765 0.000 1.131 6 K HN 0.568 nan 8.250 nan 0.000 0.427 7 K N 2.666 122.978 120.400 -0.146 0.000 2.182 7 K HA 0.477 4.798 4.320 0.000 0.000 0.262 7 K C -1.023 175.602 176.600 0.041 0.000 0.957 7 K CA -1.115 55.146 56.287 -0.043 0.000 0.842 7 K CB 1.778 34.290 32.500 0.020 0.000 1.099 7 K HN 0.486 nan 8.250 nan 0.000 0.438 8 V N -0.890 119.091 119.914 0.111 0.000 2.680 8 V HA 0.442 4.562 4.120 0.000 0.000 0.309 8 V C -0.595 175.547 176.094 0.081 0.000 1.052 8 V CA -0.958 61.414 62.300 0.120 0.000 0.908 8 V CB 1.749 33.683 31.823 0.185 0.000 1.001 8 V HN 0.825 nan 8.190 nan 0.000 0.431 9 E N 3.474 123.711 120.200 0.063 0.000 2.115 9 E HA 0.605 4.955 4.350 0.000 0.000 0.282 9 E C -1.234 175.389 176.600 0.038 0.000 0.987 9 E CA -0.515 55.916 56.400 0.051 0.000 0.797 9 E CB 1.096 30.823 29.700 0.045 0.000 1.086 9 E HN 0.766 nan 8.360 nan 0.000 0.397 10 L N 3.397 124.638 121.223 0.031 0.000 2.319 10 L HA 0.596 4.936 4.340 0.000 0.000 0.267 10 L C -0.744 176.132 176.870 0.011 0.000 1.011 10 L CA -1.343 53.506 54.840 0.014 0.000 0.818 10 L CB 2.018 44.076 42.059 -0.002 0.000 1.316 10 L HN 0.292 nan 8.230 nan 0.000 0.432 11 V N 0.551 120.468 119.914 0.005 0.000 2.407 11 V HA 0.550 4.670 4.120 0.000 0.000 0.291 11 V C 0.378 176.470 176.094 -0.004 0.000 1.018 11 V CA -0.570 61.734 62.300 0.006 0.000 0.842 11 V CB 1.382 33.213 31.823 0.012 0.000 0.996 11 V HN 0.870 nan 8.190 nan 0.000 0.426 12 G N 2.576 111.370 108.800 -0.011 0.000 2.377 12 G HA2 0.639 4.599 3.960 0.000 0.000 0.299 12 G HA3 0.639 4.599 3.960 0.000 0.000 0.299 12 G C -0.078 174.826 174.900 0.006 0.000 1.150 12 G CA -0.158 44.932 45.100 -0.017 0.000 0.847 12 G HN 0.807 nan 8.290 nan 0.000 0.501 13 T N -1.724 112.837 114.554 0.011 0.000 2.876 13 T HA 0.741 5.091 4.350 0.000 0.000 0.289 13 T C -0.519 174.205 174.700 0.040 0.000 1.014 13 T CA -0.807 61.314 62.100 0.034 0.000 0.986 13 T CB 2.069 70.951 68.868 0.023 0.000 1.021 13 T HN 0.836 nan 8.240 nan 0.000 0.458 14 S N 0.669 116.419 115.700 0.083 0.000 2.533 14 S HA 0.342 4.812 4.470 0.000 0.000 0.271 14 S C 0.233 174.925 174.600 0.154 0.000 1.143 14 S CA -0.669 57.585 58.200 0.089 0.000 0.891 14 S CB 1.850 65.091 63.200 0.067 0.000 1.105 14 S HN 0.822 nan 8.310 nan 0.000 0.468 15 E N 1.407 121.670 120.200 0.103 0.000 2.435 15 E HA -0.015 4.335 4.350 0.000 0.000 0.195 15 E C 0.873 177.582 176.600 0.181 0.000 1.029 15 E CA 0.367 56.829 56.400 0.104 0.000 0.865 15 E CB 0.247 29.972 29.700 0.042 0.000 0.833 15 E HN 0.495 nan 8.360 nan 0.000 0.510 16 E N 0.132 120.430 120.200 0.162 0.000 2.045 16 E HA 0.101 4.451 4.350 0.000 0.000 0.190 16 E C 1.095 177.754 176.600 0.098 0.000 0.968 16 E CA 0.783 57.252 56.400 0.115 0.000 0.813 16 E CB 0.231 29.955 29.700 0.040 0.000 0.780 16 E HN 0.192 nan 8.360 nan 0.000 0.455 17 G N -1.054 107.719 108.800 -0.044 0.000 2.489 17 G HA2 0.315 4.275 3.960 0.000 0.000 0.305 17 G HA3 0.315 4.275 3.960 0.000 0.000 0.305 17 G C 0.172 174.789 174.900 -0.472 0.000 1.311 17 G CA -0.579 44.234 45.100 -0.477 0.000 0.813 17 G HN 0.041 nan 8.290 nan 0.000 0.480 18 L N -0.358 120.546 121.223 -0.532 0.000 2.044 18 L HA 0.041 4.381 4.340 0.000 0.000 0.205 18 L C 2.799 179.578 176.870 -0.152 0.000 1.075 18 L CA 1.409 56.073 54.840 -0.293 0.000 0.747 18 L CB -0.303 41.618 42.059 -0.230 0.000 0.903 18 L HN 0.597 nan 8.230 nan 0.000 0.435 19 E N 0.472 120.591 120.200 -0.135 0.000 2.085 19 E HA -0.213 4.137 4.350 0.000 0.000 0.194 19 E C 2.267 178.814 176.600 -0.089 0.000 0.994 19 E CA 1.466 57.811 56.400 -0.091 0.000 0.801 19 E CB -0.324 29.336 29.700 -0.067 0.000 0.743 19 E HN 0.447 nan 8.360 nan 0.000 0.453 20 A N 0.885 123.654 122.820 -0.084 0.000 1.902 20 A HA -0.123 4.197 4.320 0.000 0.000 0.217 20 A C 2.357 179.911 177.584 -0.050 0.000 1.181 20 A CA 1.893 53.897 52.037 -0.057 0.000 0.623 20 A CB -0.847 18.132 19.000 -0.035 0.000 0.818 20 A HN 0.298 nan 8.150 nan 0.000 0.443 21 A N -0.119 122.673 122.820 -0.046 0.000 1.902 21 A HA -0.064 4.256 4.320 0.000 0.000 0.217 21 A C 2.127 179.671 177.584 -0.067 0.000 1.181 21 A CA 1.487 53.508 52.037 -0.026 0.000 0.623 21 A CB -0.592 18.418 19.000 0.017 0.000 0.818 21 A HN 0.487 nan 8.150 nan 0.000 0.443 22 I N -0.401 120.106 120.570 -0.106 0.000 2.142 22 I HA -0.299 3.871 4.170 0.000 0.000 0.240 22 I C 2.738 178.733 176.117 -0.203 0.000 1.078 22 I CA 1.364 62.549 61.300 -0.190 0.000 1.343 22 I CB -0.348 37.495 38.000 -0.262 0.000 1.046 22 I HN 0.358 nan 8.210 nan 0.000 0.405 23 Q N 0.491 120.199 119.800 -0.154 0.000 2.135 23 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 23 Q C 2.444 178.388 176.000 -0.094 0.000 0.981 23 Q CA 1.775 57.504 55.803 -0.123 0.000 0.856 23 Q CB -0.443 28.244 28.738 -0.084 0.000 0.902 23 Q HN 0.601 nan 8.270 nan 0.000 0.425 24 A N 1.246 124.021 122.820 -0.075 0.000 1.883 24 A HA -0.124 4.196 4.320 0.000 0.000 0.217 24 A C 2.368 179.914 177.584 -0.064 0.000 1.186 24 A CA 1.984 53.988 52.037 -0.056 0.000 0.624 24 A CB -0.694 18.284 19.000 -0.037 0.000 0.822 24 A HN 0.383 nan 8.150 nan 0.000 0.444 25 A N -0.314 122.459 122.820 -0.078 0.000 1.877 25 A HA -0.026 4.294 4.320 0.000 0.000 0.216 25 A C 2.174 179.704 177.584 -0.090 0.000 1.186 25 A CA 1.509 53.500 52.037 -0.077 0.000 0.620 25 A CB -0.616 18.334 19.000 -0.083 0.000 0.822 25 A HN 0.474 nan 8.150 nan 0.000 0.443 26 L N -0.865 120.285 121.223 -0.121 0.000 2.093 26 L HA -0.155 4.186 4.340 0.000 0.000 0.208 26 L C 3.073 179.893 176.870 -0.084 0.000 1.085 26 L CA 0.903 55.675 54.840 -0.113 0.000 0.755 26 L CB -0.586 41.383 42.059 -0.151 0.000 0.904 26 L HN 0.443 nan 8.230 nan 0.000 0.435 27 A N 0.351 123.126 122.820 -0.075 0.000 1.902 27 A HA -0.252 4.068 4.320 0.000 0.000 0.217 27 A C 2.362 179.910 177.584 -0.060 0.000 1.181 27 A CA 1.831 53.832 52.037 -0.060 0.000 0.623 27 A CB -0.460 18.509 19.000 -0.051 0.000 0.818 27 A HN 0.282 nan 8.150 nan 0.000 0.443 28 R N 0.357 120.821 120.500 -0.060 0.000 2.081 28 R HA -0.025 4.315 4.340 0.000 0.000 0.235 28 R C 2.133 178.388 176.300 -0.076 0.000 1.131 28 R CA 2.030 58.094 56.100 -0.060 0.000 0.960 28 R CB -1.079 29.191 30.300 -0.051 0.000 0.856 28 R HN 0.382 nan 8.270 nan 0.000 0.436 29 A N 0.610 123.379 122.820 -0.085 0.000 1.908 29 A HA -0.189 4.131 4.320 0.000 0.000 0.218 29 A C 2.276 179.780 177.584 -0.133 0.000 1.181 29 A CA 1.741 53.709 52.037 -0.114 0.000 0.627 29 A CB -0.646 18.290 19.000 -0.107 0.000 0.818 29 A HN 0.438 nan 8.150 nan 0.000 0.445 30 R N -0.046 120.391 120.500 -0.104 0.000 2.152 30 R HA -0.125 4.215 4.340 0.000 0.000 0.232 30 R C 1.862 178.104 176.300 -0.096 0.000 1.117 30 R CA 1.674 57.715 56.100 -0.098 0.000 0.981 30 R CB -0.200 30.057 30.300 -0.070 0.000 0.870 30 R HN 0.543 nan 8.270 nan 0.000 0.451 31 K N -0.988 119.361 120.400 -0.086 0.000 2.211 31 K HA -0.069 4.252 4.320 0.000 0.000 0.203 31 K C 1.559 178.107 176.600 -0.087 0.000 1.050 31 K CA 1.766 58.008 56.287 -0.075 0.000 0.945 31 K CB 0.252 32.716 32.500 -0.061 0.000 0.732 31 K HN 0.394 nan 8.250 nan 0.000 0.451 32 T N -3.010 111.477 114.554 -0.112 0.000 2.969 32 T HA 0.266 4.616 4.350 0.000 0.000 0.258 32 T C 0.448 175.041 174.700 -0.177 0.000 0.962 32 T CA -0.432 61.595 62.100 -0.122 0.000 0.903 32 T CB 0.227 69.033 68.868 -0.105 0.000 1.177 32 T HN -0.129 nan 8.240 nan 0.000 0.511 33 L N 1.623 122.703 121.223 -0.238 0.000 2.334 33 L HA 0.675 5.015 4.340 0.000 0.000 0.276 33 L C -0.015 176.678 176.870 -0.295 0.000 1.014 33 L CA -1.221 53.404 54.840 -0.359 0.000 0.815 33 L CB 2.034 43.715 42.059 -0.629 0.000 1.268 33 L HN -0.013 nan 8.230 nan 0.000 0.428 34 R N 0.878 121.196 120.500 -0.303 0.000 2.720 34 R HA 0.474 4.814 4.340 0.000 0.000 0.272 34 R C -0.569 175.551 176.300 -0.300 0.000 0.991 34 R CA -0.958 54.903 56.100 -0.397 0.000 1.010 34 R CB 0.998 30.941 30.300 -0.594 0.000 1.141 34 R HN 0.648 nan 8.270 nan 0.000 0.494 35 H N -0.362 118.744 119.070 0.059 0.000 2.839 35 H HA -0.154 4.402 4.556 0.000 0.000 0.298 35 H C -0.614 174.825 175.328 0.186 0.000 1.224 35 H CA 0.270 56.392 56.048 0.124 0.000 1.144 35 H CB -1.927 27.917 29.762 0.136 0.000 1.372 35 H HN 0.420 nan 8.280 nan 0.000 0.408 36 L N 1.239 122.557 121.223 0.158 0.000 2.477 36 L HA 0.031 4.371 4.340 0.000 0.000 0.272 36 L C 1.259 178.231 176.870 0.170 0.000 1.157 36 L CA 0.444 55.374 54.840 0.149 0.000 0.889 36 L CB 0.500 42.584 42.059 0.042 0.000 1.158 36 L HN 0.117 nan 8.230 nan 0.000 0.473 37 D N 2.197 122.700 120.400 0.171 0.000 2.766 37 D HA 0.159 4.799 4.640 0.000 0.000 0.284 37 D C -0.242 176.223 176.300 0.275 0.000 1.050 37 D CA 0.792 54.937 54.000 0.242 0.000 0.945 37 D CB 0.727 41.756 40.800 0.383 0.000 1.272 37 D HN 0.312 nan 8.370 nan 0.000 0.482 38 F N 0.063 120.090 119.950 0.129 0.000 2.645 38 F HA 0.642 5.169 4.527 0.000 0.000 0.310 38 F C -1.469 174.430 175.800 0.165 0.000 1.102 38 F CA -1.728 56.308 58.000 0.059 0.000 0.952 38 F CB 0.990 39.951 39.000 -0.065 0.000 1.326 38 F HN -0.183 nan 8.300 nan 0.000 0.456 39 F N -0.829 119.234 119.950 0.189 0.000 2.629 39 F HA 0.897 5.424 4.527 0.000 0.000 0.316 39 F C -1.707 174.196 175.800 0.170 0.000 1.081 39 F CA -1.183 56.880 58.000 0.106 0.000 0.954 39 F CB 2.218 41.242 39.000 0.041 0.000 1.337 39 F HN 0.613 nan 8.300 nan 0.000 0.474 40 E N 1.460 121.843 120.200 0.306 0.000 2.274 40 E HA 0.449 4.799 4.350 0.000 0.000 0.269 40 E C -1.606 175.137 176.600 0.239 0.000 0.891 40 E CA -1.100 55.407 56.400 0.178 0.000 0.784 40 E CB 2.769 32.552 29.700 0.137 0.000 1.225 40 E HN 0.540 nan 8.360 nan 0.000 0.412 41 V N 4.481 124.531 119.914 0.226 0.000 2.470 41 V HA 0.009 4.129 4.120 0.000 0.000 0.276 41 V C 1.015 177.173 176.094 0.107 0.000 1.040 41 V CA 0.068 62.470 62.300 0.171 0.000 1.008 41 V CB 0.692 32.611 31.823 0.160 0.000 0.990 41 V HN 0.657 nan 8.190 nan 0.000 0.477 42 K N 3.568 124.021 120.400 0.089 0.000 2.202 42 K HA 0.173 4.493 4.320 0.000 0.000 0.201 42 K C 0.522 177.154 176.600 0.054 0.000 1.051 42 K CA 0.657 56.983 56.287 0.066 0.000 0.977 42 K CB 0.484 33.020 32.500 0.061 0.000 0.792 42 K HN 0.947 nan 8.250 nan 0.000 0.469 43 E N -0.080 120.153 120.200 0.056 0.000 2.407 43 E HA 0.417 4.767 4.350 0.000 0.000 0.279 43 E C -1.106 175.526 176.600 0.054 0.000 1.012 43 E CA -0.640 55.789 56.400 0.049 0.000 0.800 43 E CB 1.402 31.127 29.700 0.041 0.000 1.276 43 E HN -0.137 nan 8.360 nan 0.000 0.452 44 I N 1.617 122.220 120.570 0.056 0.000 2.389 44 I HA 0.490 4.660 4.170 0.000 0.000 0.288 44 I C -0.076 176.081 176.117 0.066 0.000 0.999 44 I CA -0.546 60.796 61.300 0.070 0.000 1.129 44 I CB 1.303 39.350 38.000 0.078 0.000 1.288 44 I HN 0.393 nan 8.210 nan 0.000 0.444 45 R N 3.592 124.131 120.500 0.066 0.000 2.922 45 R HA 0.942 5.282 4.340 0.000 0.000 0.256 45 R C -0.412 175.911 176.300 0.038 0.000 1.138 45 R CA -1.188 54.938 56.100 0.044 0.000 0.995 45 R CB 2.205 32.522 30.300 0.028 0.000 1.226 45 R HN 0.746 nan 8.270 nan 0.000 0.481 46 G N -0.359 108.440 108.800 -0.002 0.000 2.349 46 G HA2 0.332 4.292 3.960 0.000 0.000 0.294 46 G HA3 0.332 4.292 3.960 0.000 0.000 0.294 46 G C -1.332 173.529 174.900 -0.064 0.000 1.380 46 G CA -0.608 44.464 45.100 -0.047 0.000 0.811 46 G HN 0.597 nan 8.290 nan 0.000 0.519 47 T N -1.720 112.777 114.554 -0.094 0.000 2.940 47 T HA 0.788 5.138 4.350 0.000 0.000 0.288 47 T C -0.242 174.396 174.700 -0.103 0.000 1.033 47 T CA -0.717 61.336 62.100 -0.078 0.000 1.033 47 T CB 1.805 70.636 68.868 -0.062 0.000 1.079 47 T HN 0.576 nan 8.240 nan 0.000 0.496 48 I N 1.173 121.699 120.570 -0.073 0.000 2.406 48 I HA 0.637 4.807 4.170 0.000 0.000 0.290 48 I C 0.694 176.779 176.117 -0.054 0.000 0.999 48 I CA -0.799 60.459 61.300 -0.070 0.000 1.124 48 I CB 1.787 39.757 38.000 -0.050 0.000 1.289 48 I HN 0.975 nan 8.210 nan 0.000 0.441 49 G N 3.060 111.827 108.800 -0.056 0.000 3.209 49 G HA2 0.251 4.211 3.960 0.000 0.000 0.236 49 G HA3 0.251 4.211 3.960 0.000 0.000 0.236 49 G C 0.423 175.304 174.900 -0.032 0.000 1.329 49 G CA -0.267 44.809 45.100 -0.040 0.000 1.015 49 G HN 0.667 nan 8.290 nan 0.000 0.571 50 E N -0.930 119.255 120.200 -0.025 0.000 2.136 50 E HA -0.198 4.152 4.350 0.000 0.000 0.202 50 E C 1.691 178.281 176.600 -0.017 0.000 1.019 50 E CA 1.825 58.215 56.400 -0.018 0.000 0.819 50 E CB -0.156 29.535 29.700 -0.014 0.000 0.739 50 E HN 0.440 nan 8.360 nan 0.000 0.458 51 A N -0.380 122.427 122.820 -0.020 0.000 2.793 51 A HA 0.555 4.875 4.320 0.000 0.000 0.301 51 A C 0.594 178.165 177.584 -0.022 0.000 1.172 51 A CA 0.493 52.520 52.037 -0.016 0.000 0.973 51 A CB 0.131 19.125 19.000 -0.010 0.000 1.164 51 A HN 0.486 nan 8.150 nan 0.000 0.542 52 G N -0.824 107.958 108.800 -0.030 0.000 2.603 52 G HA2 -0.137 3.823 3.960 0.000 0.000 0.245 52 G HA3 -0.137 3.823 3.960 0.000 0.000 0.245 52 G C 0.044 174.896 174.900 -0.079 0.000 1.195 52 G CA -0.308 44.767 45.100 -0.041 0.000 0.953 52 G HN 0.946 nan 8.290 nan 0.000 0.566 53 V N 2.534 122.377 119.914 -0.119 0.000 2.540 53 V HA 0.304 4.424 4.120 0.000 0.000 0.297 53 V C 1.668 177.637 176.094 -0.210 0.000 1.024 53 V CA 1.932 64.081 62.300 -0.250 0.000 1.105 53 V CB 1.180 32.698 31.823 -0.509 0.000 0.938 53 V HN 0.972 nan 8.190 nan 0.000 0.482 54 K N 4.159 124.441 120.400 -0.196 0.000 2.102 54 K HA 0.157 4.477 4.320 0.000 0.000 0.206 54 K C 0.735 177.243 176.600 -0.154 0.000 1.031 54 K CA 0.465 56.673 56.287 -0.133 0.000 0.962 54 K CB 0.282 32.730 32.500 -0.087 0.000 0.811 54 K HN 0.736 nan 8.250 nan 0.000 0.453 55 E N -0.053 120.039 120.200 -0.180 0.000 2.224 55 E HA 0.183 4.533 4.350 0.000 0.000 0.265 55 E C -1.559 174.922 176.600 -0.199 0.000 0.878 55 E CA -0.826 55.496 56.400 -0.130 0.000 0.759 55 E CB 0.917 30.584 29.700 -0.054 0.000 1.164 55 E HN 0.131 nan 8.360 nan 0.000 0.414 56 Y N 2.342 122.639 120.300 -0.005 0.000 2.335 56 Y HA 0.180 4.730 4.550 0.000 0.000 0.331 56 Y C 0.213 176.109 175.900 -0.006 0.000 1.094 56 Y CA -0.019 58.078 58.100 -0.004 0.000 1.253 56 Y CB 1.116 39.573 38.460 -0.005 0.000 1.203 56 Y HN 0.363 nan 8.280 nan 0.000 0.508 57 Q N 2.695 122.580 119.800 0.142 0.000 2.347 57 Q HA 0.458 4.799 4.340 0.000 0.000 0.265 57 Q C -1.476 174.568 176.000 0.073 0.000 1.024 57 Q CA -0.676 55.174 55.803 0.079 0.000 0.731 57 Q CB 2.130 30.892 28.738 0.041 0.000 1.245 57 Q HN 0.421 nan 8.270 nan 0.000 0.472 58 V N 3.263 123.210 119.914 0.055 0.000 2.350 58 V HA 0.270 4.390 4.120 0.000 0.000 0.276 58 V C 0.048 176.160 176.094 0.030 0.000 1.028 58 V CA -0.731 61.594 62.300 0.041 0.000 0.860 58 V CB 1.405 33.240 31.823 0.020 0.000 0.990 58 V HN 0.496 nan 8.190 nan 0.000 0.453 59 V N 6.821 126.759 119.914 0.040 0.000 2.461 59 V HA 0.403 4.523 4.120 0.000 0.000 0.275 59 V C -0.145 175.982 176.094 0.056 0.000 1.047 59 V CA -0.228 62.096 62.300 0.040 0.000 0.955 59 V CB 1.227 33.074 31.823 0.040 0.000 0.988 59 V HN 0.629 nan 8.190 nan 0.000 0.471 60 L N 4.685 125.941 121.223 0.054 0.000 2.410 60 L HA 0.568 4.908 4.340 0.000 0.000 0.270 60 L C -0.277 176.646 176.870 0.089 0.000 0.983 60 L CA -0.083 54.807 54.840 0.084 0.000 0.822 60 L CB 2.148 44.224 42.059 0.029 0.000 1.285 60 L HN 0.600 nan 8.230 nan 0.000 0.409 61 E N 3.653 123.928 120.200 0.124 0.000 2.174 61 E HA 0.450 4.800 4.350 0.000 0.000 0.282 61 E C -1.267 175.397 176.600 0.107 0.000 0.992 61 E CA -0.506 55.957 56.400 0.105 0.000 0.803 61 E CB 2.217 31.983 29.700 0.111 0.000 1.090 61 E HN 0.355 nan 8.360 nan 0.000 0.396 62 V N 2.205 122.150 119.914 0.052 0.000 2.409 62 V HA 0.451 4.572 4.120 0.000 0.000 0.291 62 V C 0.386 176.410 176.094 -0.118 0.000 1.020 62 V CA -0.777 61.523 62.300 -0.001 0.000 0.848 62 V CB 1.810 33.662 31.823 0.048 0.000 0.990 62 V HN 0.733 nan 8.190 nan 0.000 0.430 63 G N 4.428 112.893 108.800 -0.559 0.000 2.368 63 G HA2 0.726 4.687 3.960 0.000 0.000 0.320 63 G HA3 0.726 4.687 3.960 0.000 0.000 0.320 63 G C -1.030 173.703 174.900 -0.278 0.000 1.158 63 G CA -0.381 44.244 45.100 -0.792 0.000 0.912 63 G HN 0.696 nan 8.290 nan 0.000 0.456 64 F N 0.540 120.451 119.950 -0.065 0.000 2.576 64 F HA 0.711 5.238 4.527 0.000 0.000 0.313 64 F C -0.125 175.805 175.800 0.216 0.000 1.078 64 F CA -1.747 56.314 58.000 0.103 0.000 0.921 64 F CB 1.748 40.776 39.000 0.047 0.000 1.232 64 F HN 0.448 nan 8.300 nan 0.000 0.459 65 R N 3.574 124.255 120.500 0.303 0.000 2.347 65 R HA 0.432 4.772 4.340 0.000 0.000 0.304 65 R C -0.866 175.415 176.300 -0.032 0.000 1.072 65 R CA -0.489 55.515 56.100 -0.159 0.000 0.980 65 R CB 0.549 30.733 30.300 -0.193 0.000 0.986 65 R HN 0.901 nan 8.270 nan 0.000 0.448 66 L N 4.188 125.294 121.223 -0.195 0.000 2.416 66 L HA 0.115 4.455 4.340 0.000 0.000 0.272 66 L C 0.622 177.463 176.870 -0.049 0.000 1.161 66 L CA 0.258 55.070 54.840 -0.048 0.000 0.845 66 L CB 0.804 42.803 42.059 -0.100 0.000 1.119 66 L HN 0.578 nan 8.230 nan 0.000 0.464 67 E N 2.490 122.720 120.200 0.050 0.000 2.373 67 E HA 0.326 4.676 4.350 0.000 0.000 0.263 67 E C -0.694 175.899 176.600 -0.012 0.000 1.073 67 E CA -0.211 56.197 56.400 0.012 0.000 0.894 67 E CB 0.990 30.753 29.700 0.105 0.000 1.008 67 E HN 0.353 nan 8.360 nan 0.000 0.420 68 E N 0.296 120.477 120.200 -0.032 0.000 3.575 68 E HA 0.371 4.721 4.350 0.000 0.000 0.390 68 E C -1.251 175.333 176.600 -0.027 0.000 1.009 68 E CA 0.300 56.689 56.400 -0.018 0.000 0.750 68 E CB 0.786 30.475 29.700 -0.019 0.000 1.339 68 E HN 0.699 nan 8.360 nan 0.000 0.475 69 T N 0.000 114.544 114.554 -0.016 0.000 0.000 69 T HA 0.000 4.350 4.350 0.000 0.000 0.000 69 T CA 0.000 nan 62.100 nan 0.000 0.000 69 T CB 0.000 nan 68.868 nan 0.000 0.000 69 T HN 0.000 nan 8.240 nan 0.000 0.000