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 2v18_1_L DATA FIRST_RESID 2 DATA SEQUENCE GKVYKKVELV GTSEEGLEAA IQAALARARK TLRHLDWFEV 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 0.000 174.876 174.900 -0.039 0.000 0.946 2 G CA 0.000 45.091 45.100 -0.016 0.000 0.502 3 K N 0.509 120.882 120.400 -0.045 0.000 2.237 3 K HA 0.625 4.946 4.320 0.000 0.000 0.270 3 K C -0.983 175.535 176.600 -0.137 0.000 1.015 3 K CA -0.204 55.998 56.287 -0.141 0.000 0.949 3 K CB 2.456 34.845 32.500 -0.186 0.000 0.976 3 K HN 0.126 nan 8.250 nan 0.000 0.472 4 V N 2.998 122.764 119.914 -0.247 0.000 2.588 4 V HA 0.308 4.429 4.120 0.000 0.000 0.304 4 V C -1.227 174.680 176.094 -0.311 0.000 1.042 4 V CA -0.979 61.230 62.300 -0.151 0.000 0.877 4 V CB 0.910 32.687 31.823 -0.077 0.000 0.996 4 V HN 0.577 nan 8.190 nan 0.000 0.425 5 Y N 2.227 122.515 120.300 -0.019 0.000 2.496 5 Y HA 0.648 5.198 4.550 0.000 0.000 0.331 5 Y C 0.217 175.991 175.900 -0.211 0.000 1.140 5 Y CA -0.834 57.221 58.100 -0.075 0.000 1.166 5 Y CB 1.603 40.144 38.460 0.135 0.000 1.249 5 Y HN 0.476 nan 8.280 nan 0.000 0.479 6 K N 1.831 121.992 120.400 -0.399 0.000 2.259 6 K HA 0.494 4.815 4.320 0.000 0.000 0.252 6 K C -1.391 174.900 176.600 -0.516 0.000 0.936 6 K CA -0.823 55.171 56.287 -0.489 0.000 0.810 6 K CB 1.090 33.200 32.500 -0.651 0.000 1.143 6 K HN 0.638 nan 8.250 nan 0.000 0.427 7 K N 2.045 122.318 120.400 -0.212 0.000 2.182 7 K HA 0.458 4.778 4.320 0.000 0.000 0.262 7 K C -1.282 175.313 176.600 -0.008 0.000 0.957 7 K CA -0.867 55.343 56.287 -0.128 0.000 0.842 7 K CB 2.183 34.651 32.500 -0.053 0.000 1.099 7 K HN 0.198 nan 8.250 nan 0.000 0.438 8 V N 2.198 122.148 119.914 0.059 0.000 2.656 8 V HA 0.194 4.315 4.120 0.000 0.000 0.307 8 V C -0.810 175.311 176.094 0.045 0.000 1.051 8 V CA -0.773 61.583 62.300 0.093 0.000 0.893 8 V CB 1.889 33.822 31.823 0.183 0.000 0.999 8 V HN 0.754 nan 8.190 nan 0.000 0.426 9 E N 4.748 124.970 120.200 0.036 0.000 2.115 9 E HA 0.588 4.938 4.350 0.000 0.000 0.282 9 E C -1.387 175.223 176.600 0.017 0.000 0.987 9 E CA -0.327 56.089 56.400 0.026 0.000 0.797 9 E CB 0.850 30.566 29.700 0.027 0.000 1.086 9 E HN 0.531 nan 8.360 nan 0.000 0.397 10 L N 3.228 124.456 121.223 0.008 0.000 2.319 10 L HA 0.589 4.930 4.340 0.000 0.000 0.267 10 L C -0.781 176.087 176.870 -0.003 0.000 1.011 10 L CA -1.330 53.508 54.840 -0.004 0.000 0.818 10 L CB 2.108 44.153 42.059 -0.022 0.000 1.316 10 L HN 0.283 nan 8.230 nan 0.000 0.432 11 V N 0.823 120.733 119.914 -0.006 0.000 2.349 11 V HA 0.457 4.578 4.120 0.000 0.000 0.284 11 V C 0.411 176.498 176.094 -0.011 0.000 1.014 11 V CA -0.570 61.729 62.300 -0.002 0.000 0.826 11 V CB 1.268 33.095 31.823 0.005 0.000 1.009 11 V HN 0.861 nan 8.190 nan 0.000 0.431 12 G N 2.927 111.716 108.800 -0.019 0.000 2.372 12 G HA2 0.579 4.539 3.960 0.000 0.000 0.283 12 G HA3 0.579 4.539 3.960 0.000 0.000 0.283 12 G C 0.077 174.977 174.900 -0.001 0.000 1.177 12 G CA -0.014 45.071 45.100 -0.025 0.000 0.842 12 G HN 0.741 nan 8.290 nan 0.000 0.503 13 T N -1.421 113.136 114.554 0.005 0.000 2.908 13 T HA 0.763 5.113 4.350 0.000 0.000 0.290 13 T C -0.401 174.320 174.700 0.035 0.000 1.034 13 T CA -0.812 61.305 62.100 0.029 0.000 1.010 13 T CB 2.130 71.010 68.868 0.020 0.000 1.068 13 T HN 0.953 nan 8.240 nan 0.000 0.481 14 S N 0.301 116.047 115.700 0.077 0.000 2.543 14 S HA 0.322 4.792 4.470 0.000 0.000 0.274 14 S C 0.032 174.721 174.600 0.150 0.000 1.149 14 S CA -0.670 57.580 58.200 0.083 0.000 0.866 14 S CB 1.737 64.972 63.200 0.059 0.000 1.111 14 S HN 0.822 nan 8.310 nan 0.000 0.457 15 E N 1.391 121.656 120.200 0.108 0.000 2.442 15 E HA 0.020 4.370 4.350 0.000 0.000 0.195 15 E C 0.820 177.530 176.600 0.184 0.000 1.030 15 E CA 0.260 56.731 56.400 0.119 0.000 0.869 15 E CB 0.244 29.974 29.700 0.051 0.000 0.857 15 E HN 0.548 nan 8.360 nan 0.000 0.505 16 E N 0.379 120.664 120.200 0.142 0.000 2.102 16 E HA 0.109 4.459 4.350 0.000 0.000 0.190 16 E C 1.137 177.763 176.600 0.045 0.000 0.971 16 E CA 0.661 57.115 56.400 0.089 0.000 0.821 16 E CB 0.510 30.227 29.700 0.029 0.000 0.777 16 E HN 0.176 nan 8.360 nan 0.000 0.460 17 G N -0.668 108.090 108.800 -0.070 0.000 2.342 17 G HA2 0.269 4.230 3.960 0.000 0.000 0.297 17 G HA3 0.269 4.230 3.960 0.000 0.000 0.297 17 G C 0.105 174.705 174.900 -0.501 0.000 1.313 17 G CA -0.644 44.166 45.100 -0.483 0.000 0.830 17 G HN 0.017 nan 8.290 nan 0.000 0.506 18 L N -0.327 120.552 121.223 -0.574 0.000 2.027 18 L HA 0.015 4.355 4.340 0.000 0.000 0.206 18 L C 2.821 179.599 176.870 -0.154 0.000 1.074 18 L CA 1.586 56.244 54.840 -0.303 0.000 0.745 18 L CB -0.303 41.620 42.059 -0.227 0.000 0.898 18 L HN 0.664 nan 8.230 nan 0.000 0.433 19 E N 0.292 120.409 120.200 -0.138 0.000 2.085 19 E HA -0.217 4.133 4.350 0.000 0.000 0.194 19 E C 2.237 178.783 176.600 -0.090 0.000 0.994 19 E CA 1.451 57.797 56.400 -0.090 0.000 0.801 19 E CB -0.262 29.398 29.700 -0.067 0.000 0.743 19 E HN 0.460 nan 8.360 nan 0.000 0.453 20 A N 0.725 123.491 122.820 -0.089 0.000 1.969 20 A HA -0.057 4.263 4.320 0.000 0.000 0.218 20 A C 2.311 179.862 177.584 -0.055 0.000 1.169 20 A CA 1.627 53.626 52.037 -0.063 0.000 0.635 20 A CB -0.656 18.317 19.000 -0.044 0.000 0.810 20 A HN 0.294 nan 8.150 nan 0.000 0.445 21 A N 0.078 122.867 122.820 -0.052 0.000 1.873 21 A HA -0.048 4.272 4.320 0.000 0.000 0.215 21 A C 2.097 179.639 177.584 -0.069 0.000 1.186 21 A CA 1.446 53.466 52.037 -0.029 0.000 0.616 21 A CB -0.575 18.433 19.000 0.014 0.000 0.823 21 A HN 0.475 nan 8.150 nan 0.000 0.442 22 I N -0.444 120.063 120.570 -0.106 0.000 2.179 22 I HA -0.285 3.885 4.170 0.000 0.000 0.242 22 I C 2.704 178.693 176.117 -0.214 0.000 1.088 22 I CA 1.263 62.448 61.300 -0.192 0.000 1.357 22 I CB -0.334 37.513 38.000 -0.256 0.000 1.051 22 I HN 0.347 nan 8.210 nan 0.000 0.409 23 Q N 0.500 120.204 119.800 -0.159 0.000 2.170 23 Q HA -0.158 4.182 4.340 0.000 0.000 0.203 23 Q C 2.454 178.393 176.000 -0.102 0.000 0.976 23 Q CA 1.670 57.394 55.803 -0.131 0.000 0.858 23 Q CB -0.336 28.349 28.738 -0.089 0.000 0.907 23 Q HN 0.590 nan 8.270 nan 0.000 0.433 24 A N 1.208 123.979 122.820 -0.083 0.000 1.877 24 A HA -0.118 4.202 4.320 0.000 0.000 0.216 24 A C 2.357 179.898 177.584 -0.072 0.000 1.186 24 A CA 1.941 53.941 52.037 -0.062 0.000 0.620 24 A CB -0.708 18.267 19.000 -0.042 0.000 0.822 24 A HN 0.374 nan 8.150 nan 0.000 0.443 25 A N -0.304 122.464 122.820 -0.088 0.000 1.902 25 A HA -0.046 4.274 4.320 0.000 0.000 0.217 25 A C 2.167 179.687 177.584 -0.106 0.000 1.181 25 A CA 1.556 53.539 52.037 -0.090 0.000 0.623 25 A CB -0.613 18.329 19.000 -0.097 0.000 0.818 25 A HN 0.479 nan 8.150 nan 0.000 0.443 26 L N -0.997 120.142 121.223 -0.139 0.000 2.156 26 L HA -0.119 4.221 4.340 0.000 0.000 0.208 26 L C 3.027 179.838 176.870 -0.097 0.000 1.095 26 L CA 0.837 55.598 54.840 -0.132 0.000 0.770 26 L CB -0.556 41.398 42.059 -0.175 0.000 0.914 26 L HN 0.438 nan 8.230 nan 0.000 0.439 27 A N 0.313 123.081 122.820 -0.086 0.000 1.930 27 A HA -0.226 4.094 4.320 0.000 0.000 0.217 27 A C 2.370 179.914 177.584 -0.068 0.000 1.175 27 A CA 1.663 53.659 52.037 -0.068 0.000 0.627 27 A CB -0.385 18.581 19.000 -0.058 0.000 0.815 27 A HN 0.274 nan 8.150 nan 0.000 0.443 28 R N 0.133 120.591 120.500 -0.070 0.000 2.090 28 R HA 0.116 4.456 4.340 0.000 0.000 0.228 28 R C 2.121 178.370 176.300 -0.085 0.000 1.110 28 R CA 1.714 57.773 56.100 -0.068 0.000 0.973 28 R CB -0.914 29.350 30.300 -0.059 0.000 0.869 28 R HN 0.345 nan 8.270 nan 0.000 0.440 29 A N 0.852 123.613 122.820 -0.099 0.000 1.908 29 A HA -0.184 4.136 4.320 0.000 0.000 0.218 29 A C 2.234 179.730 177.584 -0.148 0.000 1.181 29 A CA 1.681 53.638 52.037 -0.133 0.000 0.627 29 A CB -0.645 18.276 19.000 -0.132 0.000 0.818 29 A HN 0.423 nan 8.150 nan 0.000 0.445 30 R N -0.029 120.402 120.500 -0.115 0.000 2.152 30 R HA -0.121 4.219 4.340 0.000 0.000 0.232 30 R C 1.851 178.089 176.300 -0.104 0.000 1.117 30 R CA 1.660 57.696 56.100 -0.107 0.000 0.981 30 R CB -0.226 30.029 30.300 -0.076 0.000 0.870 30 R HN 0.511 nan 8.270 nan 0.000 0.451 31 K N -1.159 119.186 120.400 -0.093 0.000 2.211 31 K HA -0.070 4.250 4.320 0.000 0.000 0.203 31 K C 1.309 177.854 176.600 -0.091 0.000 1.050 31 K CA 1.607 57.846 56.287 -0.080 0.000 0.945 31 K CB 0.184 32.644 32.500 -0.066 0.000 0.732 31 K HN 0.140 nan 8.250 nan 0.000 0.451 32 T N -0.262 114.221 114.554 -0.119 0.000 2.989 32 T HA 0.244 4.595 4.350 0.000 0.000 0.250 32 T C 0.065 174.656 174.700 -0.181 0.000 0.981 32 T CA -0.163 61.860 62.100 -0.127 0.000 0.980 32 T CB 0.556 69.354 68.868 -0.116 0.000 1.133 32 T HN -0.092 nan 8.240 nan 0.000 0.489 33 L N 2.084 123.154 121.223 -0.255 0.000 2.331 33 L HA 0.620 4.960 4.340 0.000 0.000 0.275 33 L C -0.013 176.671 176.870 -0.311 0.000 1.022 33 L CA -0.931 53.673 54.840 -0.395 0.000 0.812 33 L CB 1.710 43.348 42.059 -0.702 0.000 1.257 33 L HN -0.081 nan 8.230 nan 0.000 0.435 34 R N 0.726 121.053 120.500 -0.289 0.000 2.787 34 R HA 0.441 4.781 4.340 0.000 0.000 0.271 34 R C -0.573 175.604 176.300 -0.205 0.000 0.993 34 R CA -0.934 54.963 56.100 -0.338 0.000 0.993 34 R CB 1.094 31.111 30.300 -0.471 0.000 1.155 34 R HN 0.655 nan 8.270 nan 0.000 0.486 35 H N -0.028 119.085 119.070 0.073 0.000 2.791 35 H HA -0.161 4.395 4.556 0.000 0.000 0.302 35 H C -0.549 174.910 175.328 0.218 0.000 1.198 35 H CA 0.291 56.427 56.048 0.147 0.000 1.145 35 H CB -1.875 27.986 29.762 0.165 0.000 1.385 35 H HN 0.421 nan 8.280 nan 0.000 0.409 36 L N 1.195 122.526 121.223 0.180 0.000 2.513 36 L HA -0.007 4.334 4.340 0.000 0.000 0.272 36 L C 1.352 178.357 176.870 0.226 0.000 1.187 36 L CA 0.573 55.522 54.840 0.181 0.000 0.895 36 L CB 0.440 42.531 42.059 0.053 0.000 1.147 36 L HN 0.157 nan 8.230 nan 0.000 0.483 37 D N 1.644 122.208 120.400 0.272 0.000 2.929 37 D HA 0.098 4.738 4.640 0.000 0.000 0.291 37 D C -0.232 176.308 176.300 0.400 0.000 1.086 37 D CA 0.529 54.746 54.000 0.361 0.000 0.971 37 D CB 0.508 41.633 40.800 0.541 0.000 1.275 37 D HN 0.535 nan 8.370 nan 0.000 0.469 38 W N 1.035 122.410 121.300 0.125 0.000 3.047 38 W HA 0.595 5.255 4.660 0.000 0.000 0.341 38 W C -1.687 174.939 176.519 0.177 0.000 1.225 38 W CA -1.350 56.037 57.345 0.070 0.000 1.150 38 W CB 0.453 29.876 29.460 -0.062 0.000 1.470 38 W HN -0.149 nan 8.180 nan 0.000 0.578 39 F N -0.120 119.877 119.950 0.078 0.000 2.613 39 F HA 0.818 5.346 4.527 0.000 0.000 0.314 39 F C -1.080 174.807 175.800 0.145 0.000 1.075 39 F CA -1.578 56.401 58.000 -0.035 0.000 0.945 39 F CB 2.100 41.088 39.000 -0.021 0.000 1.310 39 F HN 0.482 nan 8.300 nan 0.000 0.467 40 E N 1.691 122.046 120.200 0.257 0.000 2.260 40 E HA 0.431 4.781 4.350 0.000 0.000 0.266 40 E C -1.552 175.179 176.600 0.217 0.000 0.887 40 E CA -1.086 55.425 56.400 0.186 0.000 0.777 40 E CB 2.849 32.658 29.700 0.182 0.000 1.205 40 E HN 0.522 nan 8.360 nan 0.000 0.414 41 V N 4.522 124.562 119.914 0.210 0.000 2.470 41 V HA 0.018 4.138 4.120 0.000 0.000 0.276 41 V C 1.068 177.226 176.094 0.106 0.000 1.040 41 V CA 0.064 62.465 62.300 0.168 0.000 1.008 41 V CB 0.802 32.724 31.823 0.165 0.000 0.990 41 V HN 0.634 nan 8.190 nan 0.000 0.477 42 K N 3.524 123.976 120.400 0.087 0.000 2.168 42 K HA 0.163 4.484 4.320 0.000 0.000 0.201 42 K C 0.588 177.221 176.600 0.054 0.000 1.049 42 K CA 0.755 57.081 56.287 0.065 0.000 0.974 42 K CB 0.472 33.007 32.500 0.057 0.000 0.792 42 K HN 0.955 nan 8.250 nan 0.000 0.463 43 E N -0.359 119.874 120.200 0.054 0.000 2.407 43 E HA 0.419 4.770 4.350 0.000 0.000 0.279 43 E C -1.122 175.510 176.600 0.053 0.000 1.012 43 E CA -0.666 55.763 56.400 0.049 0.000 0.800 43 E CB 1.386 31.110 29.700 0.039 0.000 1.276 43 E HN -0.131 nan 8.360 nan 0.000 0.452 44 I N 1.459 122.062 120.570 0.055 0.000 2.389 44 I HA 0.500 4.670 4.170 0.000 0.000 0.288 44 I C -0.041 176.113 176.117 0.062 0.000 0.999 44 I CA -0.524 60.817 61.300 0.068 0.000 1.129 44 I CB 1.368 39.415 38.000 0.079 0.000 1.288 44 I HN 0.420 nan 8.210 nan 0.000 0.444 45 R N 3.477 124.013 120.500 0.060 0.000 3.045 45 R HA 0.949 5.289 4.340 0.000 0.000 0.245 45 R C -0.425 175.893 176.300 0.030 0.000 1.333 45 R CA -1.211 54.911 56.100 0.037 0.000 1.036 45 R CB 2.084 32.399 30.300 0.024 0.000 1.340 45 R HN 0.750 nan 8.270 nan 0.000 0.488 46 G N -0.357 108.437 108.800 -0.009 0.000 2.313 46 G HA2 0.298 4.259 3.960 0.000 0.000 0.296 46 G HA3 0.298 4.259 3.960 0.000 0.000 0.296 46 G C -1.326 173.531 174.900 -0.071 0.000 1.356 46 G CA -0.609 44.458 45.100 -0.056 0.000 0.833 46 G HN 0.606 nan 8.290 nan 0.000 0.552 47 T N -1.760 112.735 114.554 -0.099 0.000 2.940 47 T HA 0.799 5.149 4.350 0.000 0.000 0.288 47 T C -0.204 174.433 174.700 -0.105 0.000 1.033 47 T CA -0.732 61.320 62.100 -0.081 0.000 1.033 47 T CB 1.807 70.638 68.868 -0.061 0.000 1.079 47 T HN 0.610 nan 8.240 nan 0.000 0.496 48 I N 1.015 121.540 120.570 -0.075 0.000 2.433 48 I HA 0.653 4.823 4.170 0.000 0.000 0.292 48 I C 0.705 176.790 176.117 -0.055 0.000 1.001 48 I CA -0.805 60.451 61.300 -0.072 0.000 1.119 48 I CB 1.921 39.889 38.000 -0.053 0.000 1.289 48 I HN 0.978 nan 8.210 nan 0.000 0.438 49 G N 3.290 112.057 108.800 -0.055 0.000 3.251 49 G HA2 0.273 4.233 3.960 0.000 0.000 0.248 49 G HA3 0.273 4.233 3.960 0.000 0.000 0.248 49 G C 0.540 175.422 174.900 -0.031 0.000 1.320 49 G CA -0.260 44.816 45.100 -0.039 0.000 0.982 49 G HN 0.706 nan 8.290 nan 0.000 0.575 50 E N -1.049 119.137 120.200 -0.023 0.000 2.153 50 E HA 0.010 4.360 4.350 0.000 0.000 0.194 50 E C 1.588 178.179 176.600 -0.016 0.000 0.988 50 E CA 1.304 57.693 56.400 -0.017 0.000 0.811 50 E CB -0.049 29.643 29.700 -0.013 0.000 0.746 50 E HN 0.360 nan 8.360 nan 0.000 0.466 51 A N 0.673 123.482 122.820 -0.019 0.000 2.507 51 A HA 0.550 4.871 4.320 0.000 0.000 0.270 51 A C 0.968 178.540 177.584 -0.019 0.000 1.318 51 A CA 0.427 52.456 52.037 -0.014 0.000 0.924 51 A CB -0.043 18.952 19.000 -0.009 0.000 1.061 51 A HN 0.537 nan 8.150 nan 0.000 0.516 52 G N -0.979 107.804 108.800 -0.029 0.000 2.662 52 G HA2 -0.142 3.818 3.960 0.000 0.000 0.236 52 G HA3 -0.142 3.818 3.960 0.000 0.000 0.236 52 G C -0.017 174.837 174.900 -0.077 0.000 1.212 52 G CA -0.341 44.736 45.100 -0.039 0.000 0.968 52 G HN 0.821 nan 8.290 nan 0.000 0.576 53 V N 2.393 122.236 119.914 -0.118 0.000 2.599 53 V HA 0.318 4.438 4.120 0.000 0.000 0.300 53 V C 1.646 177.610 176.094 -0.216 0.000 1.034 53 V CA 1.886 64.034 62.300 -0.254 0.000 1.115 53 V CB 1.322 32.835 31.823 -0.517 0.000 0.934 53 V HN 0.906 nan 8.190 nan 0.000 0.485 54 K N 3.273 123.546 120.400 -0.211 0.000 2.240 54 K HA 0.214 4.534 4.320 0.000 0.000 0.202 54 K C 0.628 177.147 176.600 -0.134 0.000 1.053 54 K CA 0.271 56.480 56.287 -0.130 0.000 0.973 54 K CB 0.472 32.919 32.500 -0.089 0.000 0.924 54 K HN 0.776 nan 8.250 nan 0.000 0.477 55 E N -0.038 120.054 120.200 -0.180 0.000 2.274 55 E HA 0.166 4.516 4.350 0.000 0.000 0.269 55 E C -1.693 174.806 176.600 -0.168 0.000 0.891 55 E CA -0.711 55.623 56.400 -0.110 0.000 0.784 55 E CB 0.919 30.591 29.700 -0.047 0.000 1.225 55 E HN 0.052 nan 8.360 nan 0.000 0.412 56 Y N 2.231 122.527 120.300 -0.006 0.000 2.319 56 Y HA 0.224 4.774 4.550 0.000 0.000 0.328 56 Y C 0.263 176.159 175.900 -0.008 0.000 1.133 56 Y CA 0.021 58.118 58.100 -0.005 0.000 1.265 56 Y CB 1.251 39.708 38.460 -0.005 0.000 1.218 56 Y HN 0.383 nan 8.280 nan 0.000 0.508 57 Q N 2.508 122.391 119.800 0.138 0.000 2.397 57 Q HA 0.428 4.768 4.340 0.000 0.000 0.260 57 Q C -1.526 174.515 176.000 0.069 0.000 1.002 57 Q CA -0.621 55.226 55.803 0.074 0.000 0.716 57 Q CB 2.081 30.841 28.738 0.037 0.000 1.258 57 Q HN 0.418 nan 8.270 nan 0.000 0.477 58 V N 3.340 123.285 119.914 0.052 0.000 2.333 58 V HA 0.239 4.359 4.120 0.000 0.000 0.274 58 V C 0.142 176.253 176.094 0.028 0.000 1.028 58 V CA -0.660 61.664 62.300 0.041 0.000 0.851 58 V CB 1.287 33.123 31.823 0.022 0.000 1.000 58 V HN 0.492 nan 8.190 nan 0.000 0.456 59 V N 6.817 126.753 119.914 0.037 0.000 2.530 59 V HA 0.388 4.508 4.120 0.000 0.000 0.282 59 V C -0.101 176.022 176.094 0.047 0.000 1.048 59 V CA -0.173 62.148 62.300 0.034 0.000 0.997 59 V CB 1.239 33.083 31.823 0.034 0.000 0.987 59 V HN 0.599 nan 8.190 nan 0.000 0.477 60 L N 4.718 125.966 121.223 0.041 0.000 2.464 60 L HA 0.552 4.892 4.340 0.000 0.000 0.266 60 L C -0.520 176.382 176.870 0.053 0.000 0.965 60 L CA -0.168 54.708 54.840 0.060 0.000 0.833 60 L CB 2.314 44.381 42.059 0.013 0.000 1.296 60 L HN 0.690 nan 8.230 nan 0.000 0.405 61 E N 2.524 122.770 120.200 0.076 0.000 2.156 61 E HA 0.602 4.953 4.350 0.000 0.000 0.279 61 E C -1.353 175.238 176.600 -0.016 0.000 0.965 61 E CA -0.553 55.867 56.400 0.033 0.000 0.789 61 E CB 2.036 31.762 29.700 0.044 0.000 1.098 61 E HN 0.360 nan 8.360 nan 0.000 0.397 62 V N 2.928 122.803 119.914 -0.066 0.000 2.384 62 V HA 0.533 4.654 4.120 0.000 0.000 0.287 62 V C 0.298 176.225 176.094 -0.278 0.000 1.020 62 V CA -0.609 61.613 62.300 -0.130 0.000 0.850 62 V CB 1.762 33.572 31.823 -0.021 0.000 0.987 62 V HN 0.752 nan 8.190 nan 0.000 0.436 63 G N 4.651 112.980 108.800 -0.784 0.000 2.372 63 G HA2 0.739 4.699 3.960 0.000 0.000 0.323 63 G HA3 0.739 4.699 3.960 0.000 0.000 0.323 63 G C -1.071 173.586 174.900 -0.405 0.000 1.152 63 G CA -0.384 44.025 45.100 -1.153 0.000 0.906 63 G HN 0.692 nan 8.290 nan 0.000 0.460 64 F N 0.241 120.104 119.950 -0.146 0.000 2.599 64 F HA 0.707 5.234 4.527 0.000 0.000 0.311 64 F C -0.223 175.741 175.800 0.273 0.000 1.076 64 F CA -1.740 56.330 58.000 0.117 0.000 0.937 64 F CB 1.747 40.779 39.000 0.053 0.000 1.282 64 F HN 0.480 nan 8.300 nan 0.000 0.460 65 R N 3.216 123.949 120.500 0.390 0.000 2.347 65 R HA 0.450 4.790 4.340 0.000 0.000 0.304 65 R C -0.961 175.359 176.300 0.032 0.000 1.072 65 R CA -0.430 55.651 56.100 -0.031 0.000 0.980 65 R CB 0.480 30.721 30.300 -0.098 0.000 0.986 65 R HN 0.882 nan 8.270 nan 0.000 0.448 66 L N 4.169 125.310 121.223 -0.136 0.000 2.380 66 L HA 0.147 4.488 4.340 0.000 0.000 0.273 66 L C 0.604 177.451 176.870 -0.038 0.000 1.138 66 L CA 0.087 54.916 54.840 -0.019 0.000 0.832 66 L CB 1.000 43.014 42.059 -0.074 0.000 1.124 66 L HN 0.615 nan 8.230 nan 0.000 0.454 67 E N 3.101 123.327 120.200 0.044 0.000 2.374 67 E HA 0.107 4.458 4.350 0.000 0.000 0.260 67 E C -0.290 176.302 176.600 -0.013 0.000 1.101 67 E CA -0.423 55.982 56.400 0.009 0.000 0.907 67 E CB 0.643 30.394 29.700 0.085 0.000 1.014 67 E HN 0.484 nan 8.360 nan 0.000 0.427 68 E N 0.507 120.690 120.200 -0.028 0.000 7.387 68 E HA -0.236 4.114 4.350 0.000 0.000 0.318 68 E C -1.561 175.021 176.600 -0.029 0.000 0.824 68 E CA 1.152 57.540 56.400 -0.020 0.000 1.347 68 E CB -1.335 28.364 29.700 -0.000 0.000 0.927 68 E HN 0.850 nan 8.360 nan 0.000 0.269 69 T N 0.000 114.534 114.554 -0.033 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