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_B DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDFFEV KEIRGTIGEA DATA SEQUENCE GVKEYQVVLE VGFRLE 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 0.000 174.887 174.900 -0.022 0.000 0.946 2 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 3 K N -0.590 119.795 120.400 -0.025 0.000 2.219 3 K HA 0.570 4.890 4.320 -0.000 0.000 0.258 3 K C -0.620 175.907 176.600 -0.122 0.000 1.008 3 K CA -0.259 55.955 56.287 -0.121 0.000 0.928 3 K CB 1.637 34.033 32.500 -0.173 0.000 0.983 3 K HN 0.245 nan 8.250 nan 0.000 0.484 4 V N 2.352 122.111 119.914 -0.257 0.000 2.656 4 V HA 0.336 4.456 4.120 -0.000 0.000 0.307 4 V C -1.249 174.621 176.094 -0.372 0.000 1.051 4 V CA -0.967 61.234 62.300 -0.165 0.000 0.893 4 V CB 0.972 32.742 31.823 -0.088 0.000 0.999 4 V HN 0.552 nan 8.190 nan 0.000 0.426 5 Y N 2.171 122.437 120.300 -0.056 0.000 2.487 5 Y HA 0.737 5.287 4.550 -0.001 0.000 0.337 5 Y C 0.097 175.851 175.900 -0.243 0.000 1.076 5 Y CA -1.074 56.949 58.100 -0.129 0.000 1.115 5 Y CB 1.710 40.192 38.460 0.036 0.000 1.235 5 Y HN 0.560 nan 8.280 nan 0.000 0.468 6 K N 1.678 121.824 120.400 -0.423 0.000 2.221 6 K HA 0.499 4.818 4.320 -0.000 0.000 0.258 6 K C -1.575 174.767 176.600 -0.430 0.000 0.944 6 K CA -0.672 55.323 56.287 -0.487 0.000 0.823 6 K CB 1.056 33.104 32.500 -0.752 0.000 1.113 6 K HN 0.583 nan 8.250 nan 0.000 0.431 7 K N 2.714 123.033 120.400 -0.136 0.000 2.244 7 K HA 0.422 4.742 4.320 -0.000 0.000 0.260 7 K C -1.108 175.526 176.600 0.055 0.000 0.951 7 K CA -1.053 55.216 56.287 -0.030 0.000 0.826 7 K CB 1.753 34.275 32.500 0.037 0.000 1.108 7 K HN 0.503 nan 8.250 nan 0.000 0.433 8 V N -0.522 119.467 119.914 0.126 0.000 2.628 8 V HA 0.447 4.567 4.120 -0.000 0.000 0.306 8 V C -0.475 175.670 176.094 0.086 0.000 1.045 8 V CA -0.898 61.477 62.300 0.125 0.000 0.905 8 V CB 1.705 33.634 31.823 0.177 0.000 0.997 8 V HN 0.805 nan 8.190 nan 0.000 0.436 9 E N 3.626 123.867 120.200 0.067 0.000 2.089 9 E HA 0.582 4.932 4.350 -0.000 0.000 0.284 9 E C -1.112 175.514 176.600 0.042 0.000 1.023 9 E CA -0.459 55.974 56.400 0.055 0.000 0.819 9 E CB 0.925 30.655 29.700 0.049 0.000 1.076 9 E HN 0.767 nan 8.360 nan 0.000 0.396 10 L N 3.164 124.408 121.223 0.036 0.000 2.313 10 L HA 0.619 4.958 4.340 -0.000 0.000 0.268 10 L C -0.717 176.162 176.870 0.016 0.000 1.010 10 L CA -1.368 53.483 54.840 0.018 0.000 0.814 10 L CB 1.968 44.028 42.059 0.003 0.000 1.304 10 L HN 0.253 nan 8.230 nan 0.000 0.441 11 V N 0.442 120.361 119.914 0.008 0.000 2.443 11 V HA 0.558 4.678 4.120 -0.000 0.000 0.293 11 V C 0.335 176.428 176.094 -0.001 0.000 1.021 11 V CA -0.541 61.765 62.300 0.010 0.000 0.848 11 V CB 1.379 33.211 31.823 0.015 0.000 0.998 11 V HN 0.869 nan 8.190 nan 0.000 0.424 12 G N 2.651 111.447 108.800 -0.007 0.000 2.367 12 G HA2 0.663 4.623 3.960 -0.000 0.000 0.314 12 G HA3 0.663 4.623 3.960 -0.000 0.000 0.314 12 G C -0.087 174.818 174.900 0.008 0.000 1.130 12 G CA -0.159 44.932 45.100 -0.015 0.000 0.864 12 G HN 0.788 nan 8.290 nan 0.000 0.486 13 T N -1.857 112.704 114.554 0.012 0.000 2.907 13 T HA 0.768 5.118 4.350 -0.000 0.000 0.292 13 T C -0.435 174.291 174.700 0.043 0.000 1.043 13 T CA -0.820 61.302 62.100 0.036 0.000 1.003 13 T CB 2.083 70.966 68.868 0.025 0.000 1.084 13 T HN 1.071 nan 8.240 nan 0.000 0.483 14 S N 0.078 115.830 115.700 0.087 0.000 2.543 14 S HA 0.311 4.780 4.470 -0.000 0.000 0.274 14 S C -0.060 174.632 174.600 0.152 0.000 1.149 14 S CA -0.672 57.585 58.200 0.095 0.000 0.866 14 S CB 1.718 64.965 63.200 0.079 0.000 1.111 14 S HN 0.805 nan 8.310 nan 0.000 0.457 15 E N 1.321 121.581 120.200 0.101 0.000 2.489 15 E HA 0.050 4.400 4.350 -0.000 0.000 0.193 15 E C 0.461 177.160 176.600 0.165 0.000 1.057 15 E CA 0.276 56.728 56.400 0.086 0.000 0.866 15 E CB 0.268 29.986 29.700 0.031 0.000 0.916 15 E HN 0.513 nan 8.360 nan 0.000 0.500 16 E N -0.059 120.256 120.200 0.191 0.000 2.399 16 E HA 0.196 4.545 4.350 -0.000 0.000 0.205 16 E C 0.915 177.592 176.600 0.127 0.000 0.906 16 E CA 0.320 56.810 56.400 0.150 0.000 0.998 16 E CB 1.527 31.265 29.700 0.064 0.000 1.002 16 E HN 0.164 nan 8.360 nan 0.000 0.501 17 G N -0.190 108.633 108.800 0.037 0.000 2.313 17 G HA2 0.184 4.143 3.960 -0.000 0.000 0.296 17 G HA3 0.184 4.143 3.960 -0.000 0.000 0.296 17 G C 0.012 174.649 174.900 -0.438 0.000 1.356 17 G CA -0.692 44.156 45.100 -0.421 0.000 0.833 17 G HN -0.006 nan 8.290 nan 0.000 0.552 18 L N -0.290 120.625 121.223 -0.513 0.000 2.044 18 L HA 0.072 4.411 4.340 -0.000 0.000 0.205 18 L C 2.777 179.553 176.870 -0.157 0.000 1.075 18 L CA 1.453 56.111 54.840 -0.302 0.000 0.747 18 L CB -0.340 41.568 42.059 -0.253 0.000 0.903 18 L HN 0.642 nan 8.230 nan 0.000 0.435 19 E N 0.632 120.751 120.200 -0.136 0.000 2.085 19 E HA -0.207 4.142 4.350 -0.000 0.000 0.194 19 E C 2.280 178.825 176.600 -0.092 0.000 0.994 19 E CA 1.459 57.803 56.400 -0.093 0.000 0.801 19 E CB -0.336 29.324 29.700 -0.067 0.000 0.743 19 E HN 0.443 nan 8.360 nan 0.000 0.453 20 A N 0.902 123.673 122.820 -0.082 0.000 1.933 20 A HA -0.105 4.214 4.320 -0.000 0.000 0.218 20 A C 2.353 179.907 177.584 -0.050 0.000 1.175 20 A CA 1.822 53.826 52.037 -0.055 0.000 0.628 20 A CB -0.819 18.163 19.000 -0.029 0.000 0.814 20 A HN 0.294 nan 8.150 nan 0.000 0.444 21 A N 0.047 122.839 122.820 -0.047 0.000 1.877 21 A HA -0.084 4.235 4.320 -0.000 0.000 0.216 21 A C 2.118 179.660 177.584 -0.070 0.000 1.186 21 A CA 1.518 53.538 52.037 -0.028 0.000 0.620 21 A CB -0.621 18.386 19.000 0.011 0.000 0.822 21 A HN 0.494 nan 8.150 nan 0.000 0.443 22 I N -0.395 120.107 120.570 -0.113 0.000 2.163 22 I HA -0.306 3.863 4.170 -0.000 0.000 0.243 22 I C 2.736 178.726 176.117 -0.213 0.000 1.085 22 I CA 1.393 62.571 61.300 -0.203 0.000 1.347 22 I CB -0.404 37.423 38.000 -0.289 0.000 1.044 22 I HN 0.368 nan 8.210 nan 0.000 0.408 23 Q N 0.565 120.269 119.800 -0.160 0.000 2.124 23 Q HA -0.183 4.157 4.340 -0.000 0.000 0.202 23 Q C 2.465 178.407 176.000 -0.097 0.000 0.977 23 Q CA 1.751 57.477 55.803 -0.128 0.000 0.850 23 Q CB -0.408 28.278 28.738 -0.087 0.000 0.901 23 Q HN 0.601 nan 8.270 nan 0.000 0.429 24 A N 1.376 124.150 122.820 -0.077 0.000 1.883 24 A HA -0.136 4.183 4.320 -0.000 0.000 0.217 24 A C 2.394 179.940 177.584 -0.064 0.000 1.186 24 A CA 2.030 54.033 52.037 -0.056 0.000 0.624 24 A CB -0.787 18.191 19.000 -0.036 0.000 0.822 24 A HN 0.383 nan 8.150 nan 0.000 0.444 25 A N -0.271 122.504 122.820 -0.076 0.000 1.883 25 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 25 A C 2.190 179.722 177.584 -0.087 0.000 1.186 25 A CA 1.667 53.659 52.037 -0.075 0.000 0.624 25 A CB -0.672 18.280 19.000 -0.080 0.000 0.822 25 A HN 0.491 nan 8.150 nan 0.000 0.444 26 L N -1.045 120.108 121.223 -0.117 0.000 2.093 26 L HA -0.135 4.204 4.340 -0.000 0.000 0.208 26 L C 3.069 179.890 176.870 -0.081 0.000 1.085 26 L CA 0.871 55.647 54.840 -0.107 0.000 0.755 26 L CB -0.587 41.387 42.059 -0.142 0.000 0.904 26 L HN 0.446 nan 8.230 nan 0.000 0.435 27 A N 0.384 123.159 122.820 -0.075 0.000 1.902 27 A HA -0.244 4.076 4.320 -0.000 0.000 0.217 27 A C 2.367 179.915 177.584 -0.060 0.000 1.181 27 A CA 1.819 53.820 52.037 -0.060 0.000 0.623 27 A CB -0.431 18.539 19.000 -0.051 0.000 0.818 27 A HN 0.287 nan 8.150 nan 0.000 0.443 28 R N 0.221 120.685 120.500 -0.061 0.000 2.075 28 R HA 0.041 4.380 4.340 -0.000 0.000 0.232 28 R C 2.155 178.409 176.300 -0.076 0.000 1.126 28 R CA 1.898 57.963 56.100 -0.060 0.000 0.963 28 R CB -0.991 29.279 30.300 -0.051 0.000 0.858 28 R HN 0.359 nan 8.270 nan 0.000 0.435 29 A N 0.747 123.515 122.820 -0.086 0.000 1.908 29 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 29 A C 2.265 179.767 177.584 -0.137 0.000 1.181 29 A CA 1.813 53.779 52.037 -0.119 0.000 0.627 29 A CB -0.674 18.258 19.000 -0.112 0.000 0.818 29 A HN 0.437 nan 8.150 nan 0.000 0.445 30 R N -0.114 120.323 120.500 -0.106 0.000 2.200 30 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 30 R C 1.855 178.097 176.300 -0.097 0.000 1.127 30 R CA 1.677 57.718 56.100 -0.099 0.000 0.989 30 R CB -0.193 30.066 30.300 -0.069 0.000 0.869 30 R HN 0.566 nan 8.270 nan 0.000 0.459 31 K N -1.112 119.235 120.400 -0.089 0.000 2.155 31 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 31 K C 1.583 178.129 176.600 -0.090 0.000 1.052 31 K CA 1.766 58.007 56.287 -0.077 0.000 0.948 31 K CB 0.277 32.739 32.500 -0.063 0.000 0.728 31 K HN 0.368 nan 8.250 nan 0.000 0.448 32 T N -2.837 111.647 114.554 -0.116 0.000 2.969 32 T HA 0.268 4.618 4.350 -0.000 0.000 0.258 32 T C 0.419 175.008 174.700 -0.185 0.000 0.962 32 T CA -0.422 61.602 62.100 -0.127 0.000 0.903 32 T CB 0.242 69.044 68.868 -0.111 0.000 1.177 32 T HN -0.126 nan 8.240 nan 0.000 0.511 33 L N 2.170 123.243 121.223 -0.250 0.000 2.307 33 L HA 0.618 4.957 4.340 -0.000 0.000 0.284 33 L C 0.018 176.703 176.870 -0.308 0.000 1.023 33 L CA -1.115 53.494 54.840 -0.385 0.000 0.810 33 L CB 1.876 43.535 42.059 -0.667 0.000 1.231 33 L HN 0.007 nan 8.230 nan 0.000 0.423 34 R N 1.846 122.163 120.500 -0.305 0.000 2.573 34 R HA 0.400 4.740 4.340 -0.000 0.000 0.272 34 R C -0.294 175.825 176.300 -0.302 0.000 1.009 34 R CA -0.876 54.974 56.100 -0.417 0.000 1.059 34 R CB 0.682 30.593 30.300 -0.648 0.000 1.112 34 R HN 0.638 nan 8.270 nan 0.000 0.517 35 H N -0.440 118.667 119.070 0.062 0.000 2.791 35 H HA -0.162 4.394 4.556 -0.000 0.000 0.302 35 H C -0.463 174.974 175.328 0.181 0.000 1.198 35 H CA 0.249 56.369 56.048 0.120 0.000 1.145 35 H CB -2.009 27.829 29.762 0.128 0.000 1.385 35 H HN 0.450 nan 8.280 nan 0.000 0.409 36 L N 1.171 122.489 121.223 0.158 0.000 2.513 36 L HA -0.024 4.316 4.340 -0.000 0.000 0.272 36 L C 1.268 178.244 176.870 0.178 0.000 1.187 36 L CA 0.677 55.609 54.840 0.154 0.000 0.895 36 L CB 0.396 42.483 42.059 0.048 0.000 1.147 36 L HN 0.156 nan 8.230 nan 0.000 0.483 37 D N 1.831 122.334 120.400 0.173 0.000 2.753 37 D HA 0.176 4.816 4.640 -0.000 0.000 0.291 37 D C -0.328 176.135 176.300 0.272 0.000 1.075 37 D CA 0.692 54.836 54.000 0.240 0.000 0.946 37 D CB 0.777 41.807 40.800 0.383 0.000 1.376 37 D HN 0.321 nan 8.370 nan 0.000 0.482 38 F N 0.114 120.145 119.950 0.135 0.000 2.668 38 F HA 0.642 5.169 4.527 -0.000 0.000 0.309 38 F C -1.624 174.271 175.800 0.158 0.000 1.117 38 F CA -1.667 56.367 58.000 0.057 0.000 0.951 38 F CB 1.030 39.988 39.000 -0.071 0.000 1.323 38 F HN -0.181 nan 8.300 nan 0.000 0.451 39 F N -0.760 119.324 119.950 0.224 0.000 2.613 39 F HA 0.888 5.415 4.527 -0.000 0.000 0.314 39 F C -1.668 174.238 175.800 0.176 0.000 1.075 39 F CA -1.115 56.961 58.000 0.127 0.000 0.945 39 F CB 2.225 41.257 39.000 0.053 0.000 1.310 39 F HN 0.617 nan 8.300 nan 0.000 0.467 40 E N 1.469 121.843 120.200 0.291 0.000 2.278 40 E HA 0.467 4.817 4.350 -0.000 0.000 0.272 40 E C -1.585 175.153 176.600 0.229 0.000 0.890 40 E CA -1.083 55.416 56.400 0.166 0.000 0.770 40 E CB 2.860 32.639 29.700 0.131 0.000 1.212 40 E HN 0.563 nan 8.360 nan 0.000 0.415 41 V N 4.570 124.610 119.914 0.211 0.000 2.470 41 V HA 0.030 4.150 4.120 -0.000 0.000 0.276 41 V C 0.971 177.126 176.094 0.102 0.000 1.040 41 V CA 0.074 62.472 62.300 0.163 0.000 1.008 41 V CB 0.839 32.752 31.823 0.151 0.000 0.990 41 V HN 0.655 nan 8.190 nan 0.000 0.477 42 K N 3.052 123.504 120.400 0.087 0.000 2.244 42 K HA 0.270 4.590 4.320 -0.000 0.000 0.200 42 K C 0.572 177.204 176.600 0.053 0.000 1.052 42 K CA 0.523 56.849 56.287 0.064 0.000 0.980 42 K CB 0.712 33.249 32.500 0.061 0.000 0.838 42 K HN 0.773 nan 8.250 nan 0.000 0.481 43 E N -0.145 120.088 120.200 0.055 0.000 2.372 43 E HA 0.370 4.720 4.350 -0.000 0.000 0.279 43 E C -1.519 175.114 176.600 0.054 0.000 0.946 43 E CA -0.393 56.036 56.400 0.049 0.000 0.769 43 E CB 1.851 31.576 29.700 0.042 0.000 1.230 43 E HN -0.085 nan 8.360 nan 0.000 0.442 44 I N 3.616 124.219 120.570 0.055 0.000 2.389 44 I HA 0.519 4.689 4.170 -0.000 0.000 0.288 44 I C 0.016 176.175 176.117 0.069 0.000 0.999 44 I CA -0.540 60.801 61.300 0.069 0.000 1.129 44 I CB 1.385 39.428 38.000 0.073 0.000 1.288 44 I HN 0.357 nan 8.210 nan 0.000 0.444 45 R N 3.607 124.151 120.500 0.073 0.000 2.922 45 R HA 0.926 5.266 4.340 -0.000 0.000 0.256 45 R C -0.460 175.872 176.300 0.053 0.000 1.138 45 R CA -1.177 54.955 56.100 0.052 0.000 0.995 45 R CB 2.425 32.746 30.300 0.035 0.000 1.226 45 R HN 0.772 nan 8.270 nan 0.000 0.481 46 G N -0.278 108.529 108.800 0.012 0.000 2.349 46 G HA2 0.327 4.287 3.960 -0.000 0.000 0.294 46 G HA3 0.327 4.287 3.960 -0.000 0.000 0.294 46 G C -1.318 173.551 174.900 -0.052 0.000 1.380 46 G CA -0.630 44.451 45.100 -0.032 0.000 0.811 46 G HN 0.569 nan 8.290 nan 0.000 0.519 47 T N -1.566 112.939 114.554 -0.083 0.000 2.945 47 T HA 0.782 5.131 4.350 -0.000 0.000 0.286 47 T C -0.136 174.507 174.700 -0.095 0.000 1.025 47 T CA -0.685 61.373 62.100 -0.070 0.000 1.039 47 T CB 1.740 70.575 68.868 -0.056 0.000 1.068 47 T HN 0.559 nan 8.240 nan 0.000 0.497 48 I N 1.035 121.564 120.570 -0.069 0.000 2.441 48 I HA 0.672 4.842 4.170 -0.000 0.000 0.295 48 I C 0.744 176.828 176.117 -0.055 0.000 0.994 48 I CA -0.838 60.420 61.300 -0.069 0.000 1.144 48 I CB 1.882 39.853 38.000 -0.049 0.000 1.314 48 I HN 0.963 nan 8.210 nan 0.000 0.445 49 G N 2.826 111.592 108.800 -0.057 0.000 3.211 49 G HA2 0.267 4.227 3.960 -0.000 0.000 0.262 49 G HA3 0.267 4.227 3.960 -0.000 0.000 0.262 49 G C 0.179 175.059 174.900 -0.034 0.000 1.352 49 G CA -0.278 44.797 45.100 -0.042 0.000 1.004 49 G HN 0.649 nan 8.290 nan 0.000 0.559 50 E N -1.036 119.148 120.200 -0.026 0.000 2.268 50 E HA -0.019 4.331 4.350 -0.000 0.000 0.195 50 E C 1.907 178.495 176.600 -0.019 0.000 0.995 50 E CA 0.988 57.376 56.400 -0.020 0.000 0.836 50 E CB -0.013 29.678 29.700 -0.015 0.000 0.763 50 E HN 0.400 nan 8.360 nan 0.000 0.491 51 A N -0.151 122.655 122.820 -0.023 0.000 2.545 51 A HA 0.493 4.812 4.320 -0.000 0.000 0.277 51 A C 0.828 178.396 177.584 -0.027 0.000 1.301 51 A CA 0.613 52.638 52.037 -0.020 0.000 0.935 51 A CB 0.159 19.149 19.000 -0.016 0.000 1.093 51 A HN 0.371 nan 8.150 nan 0.000 0.519 52 G N -0.916 107.862 108.800 -0.036 0.000 2.826 52 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.233 52 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.233 52 G C -0.027 174.821 174.900 -0.087 0.000 1.296 52 G CA -0.292 44.780 45.100 -0.047 0.000 1.001 52 G HN 0.803 nan 8.290 nan 0.000 0.576 53 V N 2.765 122.599 119.914 -0.134 0.000 2.485 53 V HA 0.309 4.428 4.120 -0.000 0.000 0.287 53 V C 1.690 177.650 176.094 -0.224 0.000 1.022 53 V CA 1.759 63.900 62.300 -0.266 0.000 1.067 53 V CB 1.149 32.641 31.823 -0.551 0.000 0.967 53 V HN 0.898 nan 8.190 nan 0.000 0.479 54 K N 4.110 124.395 120.400 -0.192 0.000 2.063 54 K HA 0.126 4.446 4.320 -0.000 0.000 0.204 54 K C 0.736 177.244 176.600 -0.154 0.000 1.039 54 K CA 0.736 56.944 56.287 -0.132 0.000 0.957 54 K CB 0.307 32.755 32.500 -0.088 0.000 0.764 54 K HN 0.746 nan 8.250 nan 0.000 0.447 55 E N -0.296 119.793 120.200 -0.185 0.000 2.246 55 E HA 0.183 4.533 4.350 -0.000 0.000 0.266 55 E C -1.626 174.857 176.600 -0.195 0.000 0.880 55 E CA -0.764 55.555 56.400 -0.135 0.000 0.762 55 E CB 1.067 30.734 29.700 -0.056 0.000 1.180 55 E HN 0.106 nan 8.360 nan 0.000 0.416 56 Y N 2.153 122.450 120.300 -0.005 0.000 2.335 56 Y HA 0.189 4.738 4.550 -0.000 0.000 0.331 56 Y C 0.235 176.131 175.900 -0.006 0.000 1.094 56 Y CA -0.085 58.012 58.100 -0.004 0.000 1.253 56 Y CB 1.093 39.551 38.460 -0.005 0.000 1.203 56 Y HN 0.322 nan 8.280 nan 0.000 0.508 57 Q N 2.803 122.692 119.800 0.147 0.000 2.347 57 Q HA 0.475 4.815 4.340 -0.000 0.000 0.265 57 Q C -1.461 174.584 176.000 0.076 0.000 1.024 57 Q CA -0.680 55.172 55.803 0.081 0.000 0.731 57 Q CB 2.203 30.968 28.738 0.045 0.000 1.245 57 Q HN 0.421 nan 8.270 nan 0.000 0.472 58 V N 3.249 123.197 119.914 0.056 0.000 2.347 58 V HA 0.272 4.392 4.120 -0.000 0.000 0.280 58 V C -0.037 176.077 176.094 0.033 0.000 1.021 58 V CA -0.764 61.562 62.300 0.044 0.000 0.847 58 V CB 1.595 33.431 31.823 0.021 0.000 0.990 58 V HN 0.511 nan 8.190 nan 0.000 0.444 59 V N 7.220 127.160 119.914 0.043 0.000 2.427 59 V HA 0.343 4.462 4.120 -0.000 0.000 0.268 59 V C 0.081 176.211 176.094 0.060 0.000 1.046 59 V CA -0.043 62.283 62.300 0.044 0.000 0.970 59 V CB 0.787 32.636 31.823 0.044 0.000 1.001 59 V HN 0.584 nan 8.190 nan 0.000 0.476 60 L N 4.496 125.755 121.223 0.060 0.000 2.362 60 L HA 0.571 4.910 4.340 -0.000 0.000 0.271 60 L C 0.063 176.992 176.870 0.098 0.000 1.002 60 L CA -0.606 54.291 54.840 0.095 0.000 0.818 60 L CB 2.671 44.768 42.059 0.064 0.000 1.298 60 L HN 0.608 nan 8.230 nan 0.000 0.420 61 E N 1.970 122.248 120.200 0.130 0.000 2.200 61 E HA 0.356 4.706 4.350 -0.000 0.000 0.283 61 E C -1.171 175.504 176.600 0.125 0.000 1.015 61 E CA -0.459 56.011 56.400 0.117 0.000 0.819 61 E CB 2.190 31.964 29.700 0.124 0.000 1.081 61 E HN 0.177 nan 8.360 nan 0.000 0.397 62 V N 2.796 122.752 119.914 0.070 0.000 2.378 62 V HA 0.443 4.563 4.120 -0.000 0.000 0.288 62 V C 0.387 176.426 176.094 -0.090 0.000 1.016 62 V CA -0.783 61.531 62.300 0.022 0.000 0.840 62 V CB 1.681 33.539 31.823 0.059 0.000 0.994 62 V HN 0.758 nan 8.190 nan 0.000 0.431 63 G N 4.541 113.021 108.800 -0.534 0.000 2.343 63 G HA2 0.719 4.679 3.960 -0.000 0.000 0.319 63 G HA3 0.719 4.679 3.960 -0.000 0.000 0.319 63 G C -0.995 173.690 174.900 -0.357 0.000 1.126 63 G CA -0.356 44.201 45.100 -0.905 0.000 0.889 63 G HN 0.710 nan 8.290 nan 0.000 0.457 64 F N 0.428 120.300 119.950 -0.129 0.000 2.588 64 F HA 0.697 5.224 4.527 -0.000 0.000 0.310 64 F C -0.183 175.736 175.800 0.198 0.000 1.082 64 F CA -1.741 56.300 58.000 0.069 0.000 0.929 64 F CB 1.742 40.758 39.000 0.026 0.000 1.254 64 F HN 0.442 nan 8.300 nan 0.000 0.455 65 R N 3.531 124.208 120.500 0.295 0.000 2.347 65 R HA 0.429 4.769 4.340 -0.000 0.000 0.304 65 R C -0.892 175.389 176.300 -0.031 0.000 1.072 65 R CA -0.466 55.555 56.100 -0.132 0.000 0.980 65 R CB 0.489 30.683 30.300 -0.177 0.000 0.986 65 R HN 0.879 nan 8.270 nan 0.000 0.448 66 L N 4.426 125.529 121.223 -0.199 0.000 2.410 66 L HA 0.119 4.458 4.340 -0.000 0.000 0.273 66 L C 0.840 177.674 176.870 -0.059 0.000 1.152 66 L CA 0.143 54.951 54.840 -0.054 0.000 0.855 66 L CB 0.856 42.852 42.059 -0.105 0.000 1.129 66 L HN 0.621 nan 8.230 nan 0.000 0.463 67 E N 0.000 120.224 120.200 0.040 0.000 2.725 67 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 67 E CA 0.000 56.401 56.400 0.002 0.000 0.976 67 E CB 0.000 29.756 29.700 0.093 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440