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_L 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 0.000 174.894 174.900 -0.010 0.000 0.946 2 G CA 0.000 45.103 45.100 0.006 0.000 0.502 3 K N -0.128 120.270 120.400 -0.004 0.000 2.258 3 K HA 0.556 4.876 4.320 0.000 0.000 0.264 3 K C -0.816 175.742 176.600 -0.070 0.000 1.007 3 K CA -0.166 56.071 56.287 -0.084 0.000 0.941 3 K CB 1.840 34.272 32.500 -0.112 0.000 0.966 3 K HN 0.205 nan 8.250 nan 0.000 0.480 4 V N 2.354 122.145 119.914 -0.205 0.000 2.656 4 V HA 0.320 4.440 4.120 0.000 0.000 0.307 4 V C -1.280 174.626 176.094 -0.312 0.000 1.051 4 V CA -0.957 61.271 62.300 -0.120 0.000 0.893 4 V CB 0.986 32.765 31.823 -0.074 0.000 0.999 4 V HN 0.565 nan 8.190 nan 0.000 0.426 5 Y N 2.170 122.426 120.300 -0.073 0.000 2.468 5 Y HA 0.654 5.205 4.550 0.000 0.000 0.342 5 Y C 0.116 175.865 175.900 -0.252 0.000 1.021 5 Y CA -0.950 57.062 58.100 -0.146 0.000 1.079 5 Y CB 1.838 40.291 38.460 -0.013 0.000 1.226 5 Y HN 0.527 nan 8.280 nan 0.000 0.460 6 K N 2.168 122.315 120.400 -0.421 0.000 2.207 6 K HA 0.530 4.850 4.320 0.000 0.000 0.255 6 K C -1.389 174.947 176.600 -0.439 0.000 0.941 6 K CA -0.785 55.222 56.287 -0.467 0.000 0.825 6 K CB 0.967 33.091 32.500 -0.626 0.000 1.119 6 K HN 0.632 nan 8.250 nan 0.000 0.430 7 K N 2.310 122.621 120.400 -0.148 0.000 2.206 7 K HA 0.425 4.745 4.320 0.000 0.000 0.264 7 K C -1.241 175.387 176.600 0.045 0.000 0.967 7 K CA -0.900 55.364 56.287 -0.039 0.000 0.844 7 K CB 2.181 34.698 32.500 0.028 0.000 1.099 7 K HN 0.217 nan 8.250 nan 0.000 0.441 8 V N 2.137 122.121 119.914 0.116 0.000 2.680 8 V HA 0.213 4.333 4.120 0.000 0.000 0.309 8 V C -0.556 175.590 176.094 0.086 0.000 1.052 8 V CA -0.803 61.572 62.300 0.124 0.000 0.908 8 V CB 1.821 33.757 31.823 0.188 0.000 1.001 8 V HN 0.752 nan 8.190 nan 0.000 0.431 9 E N 4.258 124.498 120.200 0.067 0.000 2.115 9 E HA 0.578 4.928 4.350 0.000 0.000 0.282 9 E C -1.367 175.259 176.600 0.043 0.000 0.987 9 E CA -0.318 56.116 56.400 0.056 0.000 0.797 9 E CB 0.791 30.521 29.700 0.049 0.000 1.086 9 E HN 0.530 nan 8.360 nan 0.000 0.397 10 L N 3.259 124.504 121.223 0.036 0.000 2.303 10 L HA 0.604 4.945 4.340 0.000 0.000 0.266 10 L C -0.833 176.047 176.870 0.015 0.000 1.011 10 L CA -1.376 53.475 54.840 0.018 0.000 0.818 10 L CB 2.093 44.154 42.059 0.003 0.000 1.326 10 L HN 0.296 nan 8.230 nan 0.000 0.435 11 V N 0.553 120.472 119.914 0.007 0.000 2.376 11 V HA 0.519 4.639 4.120 0.000 0.000 0.287 11 V C 0.357 176.450 176.094 -0.002 0.000 1.015 11 V CA -0.573 61.732 62.300 0.008 0.000 0.834 11 V CB 1.310 33.142 31.823 0.014 0.000 1.001 11 V HN 0.857 nan 8.190 nan 0.000 0.428 12 G N 2.795 111.589 108.800 -0.010 0.000 2.356 12 G HA2 0.626 4.586 3.960 0.000 0.000 0.298 12 G HA3 0.626 4.586 3.960 0.000 0.000 0.298 12 G C -0.007 174.896 174.900 0.005 0.000 1.145 12 G CA -0.062 45.028 45.100 -0.018 0.000 0.850 12 G HN 0.784 nan 8.290 nan 0.000 0.487 13 T N -1.629 112.931 114.554 0.010 0.000 2.916 13 T HA 0.787 5.137 4.350 0.000 0.000 0.292 13 T C -0.393 174.330 174.700 0.038 0.000 1.055 13 T CA -0.762 61.358 62.100 0.033 0.000 1.009 13 T CB 2.135 71.017 68.868 0.024 0.000 1.118 13 T HN 1.210 nan 8.240 nan 0.000 0.497 14 S N -0.007 115.738 115.700 0.076 0.000 2.586 14 S HA 0.299 4.769 4.470 0.000 0.000 0.277 14 S C -0.283 174.403 174.600 0.143 0.000 1.131 14 S CA -0.643 57.606 58.200 0.081 0.000 0.848 14 S CB 1.540 64.776 63.200 0.060 0.000 1.091 14 S HN 0.832 nan 8.310 nan 0.000 0.453 15 E N 1.084 121.347 120.200 0.106 0.000 2.474 15 E HA 0.059 4.409 4.350 0.000 0.000 0.194 15 E C 0.807 177.517 176.600 0.184 0.000 1.041 15 E CA 0.142 56.612 56.400 0.116 0.000 0.874 15 E CB 0.256 29.986 29.700 0.050 0.000 0.914 15 E HN 0.538 nan 8.360 nan 0.000 0.498 16 E N 0.324 120.615 120.200 0.152 0.000 2.127 16 E HA 0.135 4.485 4.350 0.000 0.000 0.191 16 E C 1.139 177.775 176.600 0.058 0.000 0.964 16 E CA 0.656 57.113 56.400 0.096 0.000 0.832 16 E CB 0.529 30.248 29.700 0.032 0.000 0.790 16 E HN 0.176 nan 8.360 nan 0.000 0.465 17 G N -0.508 108.260 108.800 -0.054 0.000 2.320 17 G HA2 0.248 4.208 3.960 0.000 0.000 0.296 17 G HA3 0.248 4.208 3.960 0.000 0.000 0.296 17 G C 0.044 174.643 174.900 -0.503 0.000 1.306 17 G CA -0.610 44.199 45.100 -0.486 0.000 0.836 17 G HN 0.016 nan 8.290 nan 0.000 0.517 18 L N -0.303 120.582 121.223 -0.563 0.000 2.072 18 L HA 0.051 4.392 4.340 0.000 0.000 0.205 18 L C 2.788 179.564 176.870 -0.156 0.000 1.079 18 L CA 1.453 56.110 54.840 -0.305 0.000 0.752 18 L CB -0.324 41.593 42.059 -0.237 0.000 0.906 18 L HN 0.624 nan 8.230 nan 0.000 0.436 19 E N 0.569 120.686 120.200 -0.139 0.000 2.058 19 E HA -0.213 4.137 4.350 0.000 0.000 0.194 19 E C 2.288 178.834 176.600 -0.090 0.000 0.997 19 E CA 1.502 57.846 56.400 -0.092 0.000 0.801 19 E CB -0.341 29.318 29.700 -0.068 0.000 0.746 19 E HN 0.439 nan 8.360 nan 0.000 0.450 20 A N 0.910 123.679 122.820 -0.085 0.000 1.940 20 A HA -0.142 4.179 4.320 0.000 0.000 0.219 20 A C 2.360 179.913 177.584 -0.052 0.000 1.176 20 A CA 1.922 53.924 52.037 -0.058 0.000 0.631 20 A CB -0.887 18.091 19.000 -0.038 0.000 0.814 20 A HN 0.297 nan 8.150 nan 0.000 0.446 21 A N 0.074 122.865 122.820 -0.048 0.000 1.877 21 A HA -0.120 4.200 4.320 0.000 0.000 0.216 21 A C 2.129 179.672 177.584 -0.069 0.000 1.186 21 A CA 1.609 53.629 52.037 -0.028 0.000 0.620 21 A CB -0.649 18.357 19.000 0.011 0.000 0.822 21 A HN 0.505 nan 8.150 nan 0.000 0.443 22 I N -0.470 120.035 120.570 -0.109 0.000 2.226 22 I HA -0.290 3.880 4.170 0.000 0.000 0.245 22 I C 2.713 178.704 176.117 -0.210 0.000 1.100 22 I CA 1.302 62.483 61.300 -0.197 0.000 1.374 22 I CB -0.394 37.445 38.000 -0.269 0.000 1.057 22 I HN 0.369 nan 8.210 nan 0.000 0.413 23 Q N 0.575 120.283 119.800 -0.153 0.000 2.124 23 Q HA -0.163 4.178 4.340 0.000 0.000 0.202 23 Q C 2.470 178.413 176.000 -0.095 0.000 0.977 23 Q CA 1.714 57.444 55.803 -0.122 0.000 0.850 23 Q CB -0.385 28.303 28.738 -0.083 0.000 0.901 23 Q HN 0.589 nan 8.270 nan 0.000 0.429 24 A N 1.206 123.981 122.820 -0.076 0.000 1.902 24 A HA -0.101 4.219 4.320 0.000 0.000 0.217 24 A C 2.351 179.897 177.584 -0.063 0.000 1.181 24 A CA 1.884 53.888 52.037 -0.056 0.000 0.623 24 A CB -0.628 18.350 19.000 -0.037 0.000 0.818 24 A HN 0.372 nan 8.150 nan 0.000 0.443 25 A N -0.307 122.466 122.820 -0.078 0.000 1.898 25 A HA 0.004 4.324 4.320 0.000 0.000 0.216 25 A C 2.162 179.693 177.584 -0.088 0.000 1.181 25 A CA 1.455 53.446 52.037 -0.076 0.000 0.620 25 A CB -0.552 18.399 19.000 -0.081 0.000 0.819 25 A HN 0.469 nan 8.150 nan 0.000 0.442 26 L N -0.933 120.218 121.223 -0.120 0.000 2.109 26 L HA -0.123 4.218 4.340 0.000 0.000 0.207 26 L C 3.081 179.902 176.870 -0.082 0.000 1.086 26 L CA 0.896 55.669 54.840 -0.111 0.000 0.760 26 L CB -0.665 41.305 42.059 -0.149 0.000 0.910 26 L HN 0.431 nan 8.230 nan 0.000 0.437 27 A N 0.483 123.258 122.820 -0.075 0.000 1.908 27 A HA -0.265 4.056 4.320 0.000 0.000 0.218 27 A C 2.377 179.925 177.584 -0.059 0.000 1.181 27 A CA 1.987 53.988 52.037 -0.060 0.000 0.627 27 A CB -0.467 18.503 19.000 -0.051 0.000 0.818 27 A HN 0.286 nan 8.150 nan 0.000 0.445 28 R N 0.157 120.622 120.500 -0.060 0.000 2.073 28 R HA 0.069 4.409 4.340 0.000 0.000 0.229 28 R C 2.141 178.397 176.300 -0.073 0.000 1.120 28 R CA 1.826 57.892 56.100 -0.058 0.000 0.967 28 R CB -1.051 29.220 30.300 -0.049 0.000 0.862 28 R HN 0.368 nan 8.270 nan 0.000 0.436 29 A N 1.511 124.282 122.820 -0.082 0.000 1.908 29 A HA -0.227 4.093 4.320 0.000 0.000 0.218 29 A C 2.091 179.597 177.584 -0.130 0.000 1.181 29 A CA 1.939 53.910 52.037 -0.109 0.000 0.627 29 A CB -0.612 18.328 19.000 -0.099 0.000 0.818 29 A HN 0.573 nan 8.150 nan 0.000 0.445 30 R N -0.273 120.166 120.500 -0.102 0.000 2.235 30 R HA 0.029 4.370 4.340 0.000 0.000 0.213 30 R C 1.545 177.787 176.300 -0.097 0.000 1.059 30 R CA 1.390 57.429 56.100 -0.100 0.000 0.997 30 R CB -0.333 29.924 30.300 -0.072 0.000 0.884 30 R HN 0.382 nan 8.270 nan 0.000 0.462 31 K N 0.624 120.973 120.400 -0.086 0.000 2.442 31 K HA -0.037 4.283 4.320 0.000 0.000 0.198 31 K C 0.918 177.466 176.600 -0.086 0.000 1.042 31 K CA 1.620 57.862 56.287 -0.075 0.000 0.958 31 K CB 0.307 32.770 32.500 -0.060 0.000 0.766 31 K HN 0.556 nan 8.250 nan 0.000 0.474 32 T N -3.654 110.830 114.554 -0.115 0.000 3.074 32 T HA 0.221 4.572 4.350 0.000 0.000 0.258 32 T C 0.359 174.947 174.700 -0.187 0.000 0.891 32 T CA -0.462 61.561 62.100 -0.128 0.000 0.867 32 T CB 0.184 68.985 68.868 -0.112 0.000 1.261 32 T HN -0.124 nan 8.240 nan 0.000 0.537 33 L N 2.256 123.327 121.223 -0.253 0.000 2.307 33 L HA 0.644 4.984 4.340 0.000 0.000 0.284 33 L C -0.036 176.649 176.870 -0.309 0.000 1.023 33 L CA -1.110 53.492 54.840 -0.398 0.000 0.810 33 L CB 1.739 43.399 42.059 -0.665 0.000 1.231 33 L HN 0.015 nan 8.230 nan 0.000 0.423 34 R N 1.986 122.310 120.500 -0.293 0.000 2.598 34 R HA 0.429 4.769 4.340 0.000 0.000 0.279 34 R C -0.365 175.791 176.300 -0.241 0.000 0.984 34 R CA -0.885 54.993 56.100 -0.370 0.000 0.999 34 R CB 0.838 30.822 30.300 -0.526 0.000 1.114 34 R HN 0.648 nan 8.270 nan 0.000 0.493 35 H N -0.249 118.848 119.070 0.045 0.000 2.903 35 H HA -0.155 4.401 4.556 0.000 0.000 0.285 35 H C -0.478 174.951 175.328 0.169 0.000 1.231 35 H CA 0.228 56.340 56.048 0.107 0.000 1.135 35 H CB -1.883 27.949 29.762 0.117 0.000 1.328 35 H HN 0.465 nan 8.280 nan 0.000 0.388 36 L N 1.352 122.668 121.223 0.155 0.000 2.513 36 L HA -0.016 4.324 4.340 0.000 0.000 0.272 36 L C 1.295 178.266 176.870 0.168 0.000 1.187 36 L CA 0.661 55.590 54.840 0.149 0.000 0.895 36 L CB 0.419 42.503 42.059 0.043 0.000 1.147 36 L HN 0.146 nan 8.230 nan 0.000 0.483 37 D N 1.968 122.465 120.400 0.162 0.000 2.753 37 D HA 0.168 4.808 4.640 0.000 0.000 0.291 37 D C -0.260 176.207 176.300 0.279 0.000 1.075 37 D CA 0.727 54.872 54.000 0.241 0.000 0.946 37 D CB 0.733 41.770 40.800 0.396 0.000 1.376 37 D HN 0.316 nan 8.370 nan 0.000 0.482 38 F N 0.032 120.069 119.950 0.144 0.000 2.686 38 F HA 0.650 5.178 4.527 0.000 0.000 0.311 38 F C -1.565 174.336 175.800 0.169 0.000 1.128 38 F CA -1.724 56.317 58.000 0.068 0.000 0.946 38 F CB 1.006 39.972 39.000 -0.057 0.000 1.336 38 F HN -0.183 nan 8.300 nan 0.000 0.457 39 F N -1.056 119.038 119.950 0.240 0.000 2.626 39 F HA 0.867 5.394 4.527 0.000 0.000 0.311 39 F C -1.731 174.187 175.800 0.198 0.000 1.088 39 F CA -1.190 56.895 58.000 0.140 0.000 0.949 39 F CB 2.189 41.225 39.000 0.060 0.000 1.322 39 F HN 0.609 nan 8.300 nan 0.000 0.461 40 E N 1.665 122.060 120.200 0.325 0.000 2.265 40 E HA 0.448 4.798 4.350 0.000 0.000 0.262 40 E C -1.542 175.204 176.600 0.243 0.000 0.889 40 E CA -1.126 55.388 56.400 0.190 0.000 0.789 40 E CB 2.779 32.570 29.700 0.151 0.000 1.221 40 E HN 0.516 nan 8.360 nan 0.000 0.414 41 V N 4.235 124.289 119.914 0.233 0.000 2.521 41 V HA -0.002 4.118 4.120 0.000 0.000 0.286 41 V C 1.061 177.221 176.094 0.110 0.000 1.034 41 V CA 0.134 62.540 62.300 0.177 0.000 1.045 41 V CB 0.736 32.658 31.823 0.166 0.000 0.974 41 V HN 0.657 nan 8.190 nan 0.000 0.480 42 K N 3.289 123.744 120.400 0.092 0.000 2.244 42 K HA 0.197 4.517 4.320 0.000 0.000 0.200 42 K C 0.507 177.140 176.600 0.056 0.000 1.052 42 K CA 0.650 56.977 56.287 0.068 0.000 0.980 42 K CB 0.559 33.097 32.500 0.063 0.000 0.838 42 K HN 0.976 nan 8.250 nan 0.000 0.481 43 E N -0.468 119.766 120.200 0.057 0.000 2.416 43 E HA 0.415 4.765 4.350 0.000 0.000 0.280 43 E C -1.085 175.549 176.600 0.056 0.000 1.055 43 E CA -0.670 55.760 56.400 0.051 0.000 0.825 43 E CB 1.261 30.986 29.700 0.042 0.000 1.312 43 E HN -0.145 nan 8.360 nan 0.000 0.452 44 I N 1.321 121.925 120.570 0.057 0.000 2.389 44 I HA 0.516 4.686 4.170 0.000 0.000 0.288 44 I C -0.212 175.944 176.117 0.066 0.000 0.999 44 I CA -0.592 60.751 61.300 0.071 0.000 1.129 44 I CB 1.319 39.368 38.000 0.082 0.000 1.288 44 I HN 0.414 nan 8.210 nan 0.000 0.444 45 R N 3.588 124.127 120.500 0.064 0.000 2.922 45 R HA 0.944 5.284 4.340 0.000 0.000 0.256 45 R C -0.370 175.950 176.300 0.034 0.000 1.138 45 R CA -1.149 54.976 56.100 0.041 0.000 0.995 45 R CB 2.226 32.542 30.300 0.027 0.000 1.226 45 R HN 0.751 nan 8.270 nan 0.000 0.481 46 G N -0.388 108.408 108.800 -0.007 0.000 2.340 46 G HA2 0.334 4.295 3.960 0.000 0.000 0.299 46 G HA3 0.334 4.295 3.960 0.000 0.000 0.299 46 G C -1.386 173.473 174.900 -0.069 0.000 1.291 46 G CA -0.573 44.496 45.100 -0.052 0.000 0.841 46 G HN 0.612 nan 8.290 nan 0.000 0.500 47 T N -1.597 112.898 114.554 -0.098 0.000 2.940 47 T HA 0.784 5.134 4.350 0.000 0.000 0.288 47 T C -0.256 174.381 174.700 -0.105 0.000 1.033 47 T CA -0.688 61.364 62.100 -0.080 0.000 1.033 47 T CB 1.845 70.677 68.868 -0.060 0.000 1.079 47 T HN 0.571 nan 8.240 nan 0.000 0.496 48 I N 1.118 121.643 120.570 -0.075 0.000 2.404 48 I HA 0.661 4.831 4.170 0.000 0.000 0.293 48 I C 0.730 176.814 176.117 -0.055 0.000 0.992 48 I CA -0.766 60.491 61.300 -0.072 0.000 1.149 48 I CB 1.841 39.810 38.000 -0.052 0.000 1.315 48 I HN 0.977 nan 8.210 nan 0.000 0.446 49 G N 2.969 111.736 108.800 -0.055 0.000 3.211 49 G HA2 0.246 4.206 3.960 0.000 0.000 0.262 49 G HA3 0.246 4.206 3.960 0.000 0.000 0.262 49 G C 0.317 175.198 174.900 -0.031 0.000 1.352 49 G CA -0.278 44.799 45.100 -0.039 0.000 1.004 49 G HN 0.660 nan 8.290 nan 0.000 0.559 50 E N -0.893 119.293 120.200 -0.023 0.000 2.118 50 E HA -0.106 4.244 4.350 0.000 0.000 0.195 50 E C 2.138 178.729 176.600 -0.016 0.000 0.992 50 E CA 1.429 57.819 56.400 -0.017 0.000 0.804 50 E CB -0.144 29.548 29.700 -0.013 0.000 0.741 50 E HN 0.409 nan 8.360 nan 0.000 0.458 51 A N -0.095 122.714 122.820 -0.019 0.000 2.307 51 A HA 0.416 4.736 4.320 0.000 0.000 0.218 51 A C 1.051 178.624 177.584 -0.019 0.000 1.228 51 A CA 0.898 52.927 52.037 -0.014 0.000 0.857 51 A CB -0.128 18.866 19.000 -0.010 0.000 0.897 51 A HN 0.498 nan 8.150 nan 0.000 0.495 52 G N -1.173 107.609 108.800 -0.030 0.000 2.826 52 G HA2 -0.149 3.811 3.960 0.000 0.000 0.233 52 G HA3 -0.149 3.811 3.960 0.000 0.000 0.233 52 G C -0.065 174.786 174.900 -0.082 0.000 1.296 52 G CA -0.334 44.741 45.100 -0.042 0.000 1.001 52 G HN 0.766 nan 8.290 nan 0.000 0.576 53 V N 2.760 122.598 119.914 -0.128 0.000 2.540 53 V HA 0.285 4.406 4.120 0.000 0.000 0.297 53 V C 1.730 177.701 176.094 -0.205 0.000 1.024 53 V CA 1.693 63.835 62.300 -0.263 0.000 1.105 53 V CB 1.202 32.680 31.823 -0.575 0.000 0.938 53 V HN 0.906 nan 8.190 nan 0.000 0.482 54 K N 4.062 124.353 120.400 -0.182 0.000 2.054 54 K HA 0.062 4.382 4.320 0.000 0.000 0.207 54 K C 0.562 177.083 176.600 -0.131 0.000 1.031 54 K CA 0.821 57.037 56.287 -0.117 0.000 0.952 54 K CB 0.318 32.769 32.500 -0.081 0.000 0.775 54 K HN 0.921 nan 8.250 nan 0.000 0.447 55 E N -0.863 119.241 120.200 -0.160 0.000 2.314 55 E HA 0.200 4.550 4.350 0.000 0.000 0.272 55 E C -1.460 175.030 176.600 -0.184 0.000 0.884 55 E CA -0.984 55.344 56.400 -0.120 0.000 0.753 55 E CB 1.002 30.686 29.700 -0.026 0.000 1.213 55 E HN 0.025 nan 8.360 nan 0.000 0.432 56 Y N 1.136 121.433 120.300 -0.004 0.000 2.304 56 Y HA 0.233 4.783 4.550 0.000 0.000 0.328 56 Y C 0.122 176.019 175.900 -0.005 0.000 1.123 56 Y CA -0.158 57.940 58.100 -0.003 0.000 1.218 56 Y CB 1.479 39.937 38.460 -0.004 0.000 1.207 56 Y HN 0.426 nan 8.280 nan 0.000 0.495 57 Q N 2.394 122.276 119.800 0.137 0.000 2.290 57 Q HA 0.535 4.875 4.340 0.000 0.000 0.269 57 Q C -1.556 174.488 176.000 0.073 0.000 1.016 57 Q CA -0.728 55.120 55.803 0.077 0.000 0.754 57 Q CB 2.401 31.163 28.738 0.040 0.000 1.247 57 Q HN 0.414 nan 8.270 nan 0.000 0.451 58 V N 3.135 123.082 119.914 0.054 0.000 2.357 58 V HA 0.322 4.442 4.120 0.000 0.000 0.284 58 V C -0.153 175.960 176.094 0.033 0.000 1.018 58 V CA -0.797 61.529 62.300 0.044 0.000 0.841 58 V CB 1.634 33.472 31.823 0.025 0.000 0.991 58 V HN 0.520 nan 8.190 nan 0.000 0.437 59 V N 7.087 127.026 119.914 0.043 0.000 2.432 59 V HA 0.416 4.536 4.120 0.000 0.000 0.271 59 V C 0.004 176.134 176.094 0.060 0.000 1.046 59 V CA -0.163 62.163 62.300 0.043 0.000 0.945 59 V CB 1.049 32.898 31.823 0.043 0.000 0.992 59 V HN 0.603 nan 8.190 nan 0.000 0.471 60 L N 4.542 125.801 121.223 0.059 0.000 2.386 60 L HA 0.591 4.931 4.340 0.000 0.000 0.271 60 L C -0.143 176.786 176.870 0.098 0.000 0.993 60 L CA -0.611 54.285 54.840 0.093 0.000 0.819 60 L CB 2.693 44.783 42.059 0.052 0.000 1.294 60 L HN 0.588 nan 8.230 nan 0.000 0.414 61 E N 1.630 121.911 120.200 0.134 0.000 2.197 61 E HA 0.459 4.809 4.350 0.000 0.000 0.281 61 E C -1.232 175.446 176.600 0.131 0.000 0.995 61 E CA -0.499 55.973 56.400 0.119 0.000 0.808 61 E CB 2.410 32.183 29.700 0.121 0.000 1.093 61 E HN 0.176 nan 8.360 nan 0.000 0.394 62 V N 2.685 122.642 119.914 0.071 0.000 2.407 62 V HA 0.493 4.613 4.120 0.000 0.000 0.291 62 V C 0.297 176.330 176.094 -0.103 0.000 1.018 62 V CA -0.798 61.514 62.300 0.019 0.000 0.842 62 V CB 1.744 33.605 31.823 0.063 0.000 0.996 62 V HN 0.762 nan 8.190 nan 0.000 0.426 63 G N 4.407 112.864 108.800 -0.573 0.000 2.332 63 G HA2 0.730 4.690 3.960 0.000 0.000 0.310 63 G HA3 0.730 4.690 3.960 0.000 0.000 0.310 63 G C -0.996 173.733 174.900 -0.284 0.000 1.123 63 G CA -0.353 44.259 45.100 -0.812 0.000 0.873 63 G HN 0.713 nan 8.290 nan 0.000 0.460 64 F N 0.331 120.226 119.950 -0.092 0.000 2.599 64 F HA 0.693 5.220 4.527 0.000 0.000 0.311 64 F C -0.160 175.737 175.800 0.162 0.000 1.076 64 F CA -1.724 56.318 58.000 0.071 0.000 0.937 64 F CB 1.683 40.703 39.000 0.034 0.000 1.282 64 F HN 0.432 nan 8.300 nan 0.000 0.460 65 R N 2.959 123.590 120.500 0.218 0.000 2.389 65 R HA 0.409 4.749 4.340 0.000 0.000 0.295 65 R C -0.976 175.267 176.300 -0.095 0.000 1.075 65 R CA -0.486 55.468 56.100 -0.243 0.000 1.005 65 R CB 0.623 30.721 30.300 -0.338 0.000 0.987 65 R HN 0.886 nan 8.270 nan 0.000 0.452 66 L N 5.732 126.810 121.223 -0.242 0.000 2.315 66 L HA 0.125 4.465 4.340 0.000 0.000 0.283 66 L C 1.030 177.845 176.870 -0.093 0.000 1.089 66 L CA 0.007 54.793 54.840 -0.090 0.000 0.833 66 L CB 0.776 42.760 42.059 -0.125 0.000 1.170 66 L HN 0.707 nan 8.230 nan 0.000 0.442 67 E N 0.000 120.199 120.200 -0.002 0.000 2.725 67 E HA 0.000 4.350 4.350 0.000 0.000 0.291 67 E CA 0.000 56.379 56.400 -0.035 0.000 0.976 67 E CB 0.000 29.718 29.700 0.031 0.000 0.812 67 E HN 0.000 nan 8.360 nan 0.000 0.440