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 1twf_1_J DATA FIRST_RESID 1 DATA SEQUENCE MIVPVRCFSC GKVVGDKWES YLNLLQEDEL DEGTALSRLG LKRYCCRRMI DATA SEQUENCE LTHVDLIEKF LRYNP 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.404 176.300 0.174 0.000 1.140 1 M CA 0.000 55.425 55.300 0.208 0.000 0.988 1 M CB 0.000 32.736 32.600 0.227 0.000 1.302 2 I N 0.198 120.834 120.570 0.110 0.000 3.095 2 I HA 0.434 4.604 4.170 -0.000 0.000 0.310 2 I C -0.435 175.390 176.117 -0.485 0.000 1.196 2 I CA -1.665 59.561 61.300 -0.123 0.000 0.985 2 I CB 2.174 40.116 38.000 -0.096 0.000 1.250 2 I HN -0.149 nan 8.210 nan 0.000 0.446 3 V N 2.128 121.504 119.914 -0.896 0.000 2.539 3 V HA -0.008 4.112 4.120 -0.000 0.000 0.294 3 V C -2.212 173.641 176.094 -0.401 0.000 0.994 3 V CA -0.869 60.925 62.300 -0.844 0.000 1.169 3 V CB -1.394 30.106 31.823 -0.538 0.000 0.898 3 V HN 0.523 nan 8.190 nan 0.000 0.471 4 P HA 0.091 nan 4.420 nan 0.000 0.266 4 P C 1.149 178.333 177.300 -0.192 0.000 1.195 4 P CA -0.019 62.955 63.100 -0.210 0.000 0.768 4 P CB 0.821 32.333 31.700 -0.313 0.000 0.838 5 V N 2.751 122.597 119.914 -0.113 0.000 2.255 5 V HA -0.183 3.937 4.120 -0.000 0.000 0.247 5 V C 1.291 177.323 176.094 -0.103 0.000 1.051 5 V CA 1.785 64.034 62.300 -0.085 0.000 1.018 5 V CB -0.629 31.170 31.823 -0.041 0.000 0.641 5 V HN 0.577 nan 8.190 nan 0.000 0.445 6 R N -0.958 119.472 120.500 -0.118 0.000 2.873 6 R HA 0.443 4.783 4.340 -0.000 0.000 0.264 6 R C -0.613 175.537 176.300 -0.251 0.000 1.026 6 R CA -0.685 55.337 56.100 -0.129 0.000 1.002 6 R CB 0.794 31.058 30.300 -0.061 0.000 1.174 6 R HN 0.371 nan 8.270 nan 0.000 0.488 7 C N 2.174 121.344 119.300 -0.216 0.000 2.576 7 C HA 0.255 4.715 4.460 -0.000 0.000 0.401 7 C C 1.869 176.752 174.990 -0.178 0.000 1.314 7 C CA -0.496 58.350 59.018 -0.287 0.000 1.855 7 C CB -1.629 26.014 27.740 -0.161 0.000 2.537 7 C HN 0.780 nan 8.230 nan 0.000 0.578 8 F N 3.230 123.172 119.950 -0.013 0.000 2.087 8 F HA -0.202 4.325 4.527 -0.000 0.000 0.299 8 F C 2.652 178.447 175.800 -0.008 0.000 1.100 8 F CA 1.924 59.920 58.000 -0.008 0.000 1.226 8 F CB -0.388 38.612 39.000 -0.000 0.000 0.983 8 F HN 0.686 nan 8.300 nan 0.000 0.479 9 S N -0.499 115.296 115.700 0.159 0.000 2.345 9 S HA -0.182 4.288 4.470 -0.000 0.000 0.219 9 S C 1.969 176.589 174.600 0.033 0.000 1.031 9 S CA 1.445 59.695 58.200 0.083 0.000 0.984 9 S CB -0.499 62.733 63.200 0.054 0.000 0.874 9 S HN 0.636 nan 8.310 nan 0.000 0.451 10 C N -0.559 118.741 119.300 0.000 0.000 3.019 10 C HA 0.713 5.173 4.460 -0.000 0.000 0.295 10 C C 1.944 176.926 174.990 -0.015 0.000 1.256 10 C CA -0.014 58.995 59.018 -0.016 0.000 1.706 10 C CB -0.287 27.429 27.740 -0.040 0.000 2.153 10 C HN 0.643 nan 8.230 nan 0.000 0.618 11 G N 0.890 109.679 108.800 -0.019 0.000 2.195 11 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.246 11 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.246 11 G C 0.172 175.049 174.900 -0.038 0.000 0.984 11 G CA 0.319 45.406 45.100 -0.021 0.000 0.633 11 G HN 0.696 nan 8.290 nan 0.000 0.525 12 K N 1.493 121.865 120.400 -0.047 0.000 2.491 12 K HA 0.229 4.549 4.320 -0.000 0.000 0.279 12 K C 0.926 177.491 176.600 -0.058 0.000 1.026 12 K CA 0.115 56.373 56.287 -0.048 0.000 1.070 12 K CB 0.329 32.797 32.500 -0.054 0.000 0.887 12 K HN 0.192 nan 8.250 nan 0.000 0.481 13 V N 5.887 125.774 119.914 -0.045 0.000 2.509 13 V HA -0.080 4.040 4.120 -0.000 0.000 0.297 13 V C 1.206 177.268 176.094 -0.053 0.000 1.014 13 V CA 0.306 62.578 62.300 -0.046 0.000 1.127 13 V CB 1.012 32.818 31.823 -0.029 0.000 0.925 13 V HN 0.710 nan 8.190 nan 0.000 0.480 14 V N 4.140 124.010 119.914 -0.073 0.000 3.426 14 V HA 0.282 4.402 4.120 -0.000 0.000 0.279 14 V C 1.868 177.926 176.094 -0.059 0.000 1.544 14 V CA 0.988 63.244 62.300 -0.073 0.000 1.017 14 V CB 0.818 32.570 31.823 -0.119 0.000 0.821 14 V HN 0.930 nan 8.190 nan 0.000 0.432 15 G N 1.035 109.792 108.800 -0.072 0.000 3.234 15 G HA2 -0.023 3.937 3.960 -0.000 0.000 0.221 15 G HA3 -0.023 3.937 3.960 -0.000 0.000 0.221 15 G C 0.563 175.458 174.900 -0.008 0.000 1.229 15 G CA 0.818 45.879 45.100 -0.065 0.000 0.909 15 G HN 0.675 nan 8.290 nan 0.000 0.510 16 D N -0.997 119.411 120.400 0.014 0.000 2.673 16 D HA 0.085 4.725 4.640 -0.000 0.000 0.278 16 D C 0.841 177.176 176.300 0.058 0.000 1.393 16 D CA -0.288 53.734 54.000 0.036 0.000 0.805 16 D CB -0.126 40.684 40.800 0.016 0.000 1.110 16 D HN 0.298 nan 8.370 nan 0.000 0.476 17 K N -0.300 120.153 120.400 0.089 0.000 2.562 17 K HA 0.110 4.430 4.320 -0.000 0.000 0.201 17 K C 0.987 177.694 176.600 0.179 0.000 1.131 17 K CA -0.645 55.702 56.287 0.100 0.000 1.059 17 K CB 0.562 33.098 32.500 0.059 0.000 0.913 17 K HN 0.075 nan 8.250 nan 0.000 0.563 18 W N 2.903 124.212 121.300 0.015 0.000 2.378 18 W HA -0.134 4.526 4.660 -0.000 0.000 0.313 18 W C 1.056 177.641 176.519 0.110 0.000 1.197 18 W CA 1.704 59.086 57.345 0.061 0.000 1.304 18 W CB 0.224 29.691 29.460 0.012 0.000 1.148 18 W HN 0.118 nan 8.180 nan 0.000 0.494 19 E N 0.257 120.475 120.200 0.029 0.000 2.118 19 E HA -0.195 4.155 4.350 -0.000 0.000 0.195 19 E C 2.264 178.797 176.600 -0.112 0.000 0.992 19 E CA 1.925 58.271 56.400 -0.090 0.000 0.804 19 E CB -0.330 29.387 29.700 0.027 0.000 0.741 19 E HN 0.099 nan 8.360 nan 0.000 0.458 20 S N 0.152 115.831 115.700 -0.034 0.000 2.368 20 S HA -0.170 4.300 4.470 -0.000 0.000 0.224 20 S C 1.692 176.265 174.600 -0.045 0.000 1.029 20 S CA 0.898 59.083 58.200 -0.026 0.000 0.988 20 S CB -0.343 62.868 63.200 0.018 0.000 0.838 20 S HN 0.356 nan 8.310 nan 0.000 0.462 21 Y N 2.201 122.392 120.300 -0.181 0.000 2.128 21 Y HA -0.141 4.409 4.550 -0.000 0.000 0.284 21 Y C 1.851 177.578 175.900 -0.287 0.000 1.154 21 Y CA 1.048 59.020 58.100 -0.212 0.000 1.149 21 Y CB -0.639 37.681 38.460 -0.233 0.000 0.976 21 Y HN 0.083 nan 8.280 nan 0.000 0.505 22 L N 0.821 121.757 121.223 -0.478 0.000 2.012 22 L HA -0.272 4.067 4.340 -0.000 0.000 0.210 22 L C 2.235 178.905 176.870 -0.334 0.000 1.073 22 L CA 1.904 56.440 54.840 -0.507 0.000 0.748 22 L CB -1.255 40.505 42.059 -0.498 0.000 0.891 22 L HN 0.271 nan 8.230 nan 0.000 0.431 23 N N -0.421 118.141 118.700 -0.230 0.000 2.120 23 N HA -0.137 4.603 4.740 -0.000 0.000 0.188 23 N C 1.919 177.333 175.510 -0.160 0.000 1.024 23 N CA 1.103 54.059 53.050 -0.157 0.000 0.852 23 N CB -0.370 38.055 38.487 -0.103 0.000 1.003 23 N HN 0.298 nan 8.380 nan 0.000 0.424 24 L N 0.631 121.750 121.223 -0.173 0.000 2.349 24 L HA -0.120 4.220 4.340 -0.000 0.000 0.220 24 L C 1.890 178.642 176.870 -0.197 0.000 1.130 24 L CA 0.608 55.356 54.840 -0.153 0.000 0.791 24 L CB -0.194 41.791 42.059 -0.123 0.000 0.918 24 L HN 0.151 nan 8.230 nan 0.000 0.444 25 L N -1.885 119.171 121.223 -0.277 0.000 2.262 25 L HA -0.052 4.288 4.340 -0.000 0.000 0.197 25 L C 2.493 179.258 176.870 -0.175 0.000 1.073 25 L CA 0.585 55.265 54.840 -0.266 0.000 0.800 25 L CB -0.452 41.374 42.059 -0.389 0.000 0.987 25 L HN 0.179 nan 8.230 nan 0.000 0.470 26 Q N 0.598 120.297 119.800 -0.168 0.000 1.969 26 Q HA -0.178 4.162 4.340 -0.000 0.000 0.198 26 Q C 2.015 177.960 176.000 -0.091 0.000 0.978 26 Q CA 1.549 57.282 55.803 -0.117 0.000 0.830 26 Q CB 0.114 28.786 28.738 -0.109 0.000 0.896 26 Q HN 0.427 nan 8.270 nan 0.000 0.431 27 E N 0.186 120.333 120.200 -0.089 0.000 2.077 27 E HA -0.172 4.178 4.350 -0.000 0.000 0.193 27 E C 1.101 177.664 176.600 -0.061 0.000 0.989 27 E CA 1.412 57.772 56.400 -0.067 0.000 0.800 27 E CB 0.108 29.771 29.700 -0.062 0.000 0.746 27 E HN 0.404 nan 8.360 nan 0.000 0.452 28 D N -0.157 120.200 120.400 -0.072 0.000 2.349 28 D HA 0.023 4.663 4.640 -0.000 0.000 0.214 28 D C -0.466 175.798 176.300 -0.060 0.000 1.063 28 D CA 0.078 54.042 54.000 -0.060 0.000 0.847 28 D CB 0.251 41.016 40.800 -0.059 0.000 0.933 28 D HN 0.064 nan 8.370 nan 0.000 0.513 29 E N 0.124 120.280 120.200 -0.073 0.000 2.328 29 E HA -0.222 4.128 4.350 -0.000 0.000 0.233 29 E C -0.398 176.164 176.600 -0.064 0.000 1.219 29 E CA 0.075 56.434 56.400 -0.069 0.000 0.717 29 E CB -1.284 28.385 29.700 -0.051 0.000 1.210 29 E HN 0.447 nan 8.360 nan 0.000 0.381 30 L N 1.182 122.359 121.223 -0.077 0.000 2.421 30 L HA 0.223 4.563 4.340 -0.000 0.000 0.263 30 L C 1.152 177.980 176.870 -0.069 0.000 1.122 30 L CA -0.647 54.157 54.840 -0.061 0.000 0.804 30 L CB 0.524 42.550 42.059 -0.056 0.000 1.150 30 L HN 0.117 nan 8.230 nan 0.000 0.457 31 D N 0.362 120.740 120.400 -0.037 0.000 2.313 31 D HA 0.042 4.682 4.640 -0.000 0.000 0.247 31 D C 0.355 176.654 176.300 -0.002 0.000 1.094 31 D CA -0.445 53.541 54.000 -0.023 0.000 0.925 31 D CB 1.462 42.261 40.800 -0.003 0.000 1.188 31 D HN 0.435 nan 8.370 nan 0.000 0.430 32 E N 1.494 121.709 120.200 0.025 0.000 2.048 32 E HA -0.177 4.173 4.350 -0.000 0.000 0.202 32 E C 2.104 178.802 176.600 0.163 0.000 1.021 32 E CA 2.081 58.560 56.400 0.132 0.000 0.825 32 E CB -0.804 28.998 29.700 0.170 0.000 0.756 32 E HN 0.768 nan 8.360 nan 0.000 0.454 33 G N -0.196 108.663 108.800 0.099 0.000 2.459 33 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.217 33 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.217 33 G C 1.705 176.649 174.900 0.072 0.000 1.183 33 G CA 1.591 46.740 45.100 0.081 0.000 0.776 33 G HN 0.298 nan 8.290 nan 0.000 0.552 34 T N 1.446 116.031 114.554 0.052 0.000 2.881 34 T HA 0.075 4.425 4.350 -0.000 0.000 0.270 34 T C 2.712 177.442 174.700 0.049 0.000 1.068 34 T CA 1.401 63.524 62.100 0.038 0.000 1.131 34 T CB -0.244 68.634 68.868 0.018 0.000 0.871 34 T HN 0.408 nan 8.240 nan 0.000 0.479 35 A N 1.334 124.198 122.820 0.073 0.000 1.840 35 A HA 0.090 4.410 4.320 -0.000 0.000 0.214 35 A C 2.259 179.943 177.584 0.166 0.000 1.198 35 A CA 0.989 53.088 52.037 0.103 0.000 0.608 35 A CB -0.890 18.155 19.000 0.075 0.000 0.839 35 A HN 0.436 nan 8.150 nan 0.000 0.443 36 L N -0.307 121.041 121.223 0.208 0.000 2.081 36 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 36 L C 2.816 179.721 176.870 0.058 0.000 1.080 36 L CA 1.536 56.439 54.840 0.104 0.000 0.754 36 L CB -0.354 41.731 42.059 0.043 0.000 0.893 36 L HN 0.336 nan 8.230 nan 0.000 0.433 37 S N -0.906 114.828 115.700 0.056 0.000 2.423 37 S HA -0.167 4.303 4.470 -0.000 0.000 0.231 37 S C 2.019 176.637 174.600 0.030 0.000 1.014 37 S CA 1.009 59.231 58.200 0.036 0.000 0.965 37 S CB -0.158 63.063 63.200 0.034 0.000 0.785 37 S HN 0.284 nan 8.310 nan 0.000 0.495 38 R N 0.425 120.947 120.500 0.037 0.000 2.299 38 R HA 0.252 4.592 4.340 -0.000 0.000 0.197 38 R C 1.032 177.349 176.300 0.028 0.000 0.971 38 R CA 0.376 56.492 56.100 0.027 0.000 1.030 38 R CB 0.021 30.335 30.300 0.023 0.000 0.932 38 R HN 0.324 nan 8.270 nan 0.000 0.477 39 L N -0.775 120.470 121.223 0.036 0.000 2.653 39 L HA 0.287 4.627 4.340 -0.000 0.000 0.231 39 L C 0.894 177.771 176.870 0.012 0.000 1.153 39 L CA 0.387 55.244 54.840 0.029 0.000 0.933 39 L CB 0.616 42.702 42.059 0.044 0.000 1.175 39 L HN 0.489 nan 8.230 nan 0.000 0.473 40 G N 0.556 109.361 108.800 0.008 0.000 2.179 40 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 40 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 40 G C 0.240 175.134 174.900 -0.009 0.000 0.977 40 G CA -0.149 44.950 45.100 -0.001 0.000 0.641 40 G HN 0.265 nan 8.290 nan 0.000 0.533 41 L N 1.058 122.276 121.223 -0.009 0.000 2.356 41 L HA 0.367 4.707 4.340 -0.000 0.000 0.282 41 L C 1.692 178.555 176.870 -0.011 0.000 1.132 41 L CA 0.204 55.032 54.840 -0.020 0.000 0.923 41 L CB 0.586 42.626 42.059 -0.030 0.000 1.278 41 L HN 0.457 nan 8.230 nan 0.000 0.436 42 K N 2.683 123.072 120.400 -0.019 0.000 2.214 42 K HA 0.093 4.413 4.320 -0.000 0.000 0.201 42 K C 0.488 177.075 176.600 -0.021 0.000 1.049 42 K CA -0.275 56.007 56.287 -0.010 0.000 0.978 42 K CB 0.104 32.598 32.500 -0.011 0.000 0.842 42 K HN 0.416 nan 8.250 nan 0.000 0.474 43 R N 1.720 122.175 120.500 -0.074 0.000 2.347 43 R HA 0.061 4.401 4.340 -0.000 0.000 0.304 43 R C 0.356 176.559 176.300 -0.161 0.000 1.072 43 R CA -0.507 55.488 56.100 -0.174 0.000 0.980 43 R CB -0.290 29.861 30.300 -0.249 0.000 0.986 43 R HN 0.254 nan 8.270 nan 0.000 0.448 44 Y N 1.600 121.901 120.300 0.003 0.000 2.332 44 Y HA -0.327 4.223 4.550 -0.000 0.000 0.283 44 Y C 1.891 177.793 175.900 0.004 0.000 1.186 44 Y CA 0.835 58.938 58.100 0.005 0.000 1.266 44 Y CB -1.352 37.115 38.460 0.010 0.000 0.973 44 Y HN 0.729 nan 8.280 nan 0.000 0.548 45 C N -1.606 117.633 119.300 -0.101 0.000 2.446 45 C HA -0.089 4.371 4.460 -0.000 0.000 0.277 45 C C 2.610 177.590 174.990 -0.017 0.000 1.275 45 C CA 0.244 59.258 59.018 -0.007 0.000 1.727 45 C CB -1.589 26.102 27.740 -0.083 0.000 2.010 45 C HN 0.720 nan 8.230 nan 0.000 0.486 46 C N 0.923 120.188 119.300 -0.059 0.000 2.475 46 C HA 0.031 4.491 4.460 -0.000 0.000 0.279 46 C C 3.137 178.096 174.990 -0.052 0.000 1.322 46 C CA 0.717 59.694 59.018 -0.069 0.000 1.734 46 C CB -1.232 26.464 27.740 -0.074 0.000 2.005 46 C HN 0.614 nan 8.230 nan 0.000 0.495 47 R N 1.671 122.161 120.500 -0.017 0.000 2.080 47 R HA -0.190 4.150 4.340 -0.000 0.000 0.236 47 R C 2.312 178.607 176.300 -0.008 0.000 1.137 47 R CA 2.042 58.137 56.100 -0.009 0.000 0.943 47 R CB -0.493 29.832 30.300 0.042 0.000 0.846 47 R HN 0.615 nan 8.270 nan 0.000 0.431 48 R N 0.623 121.146 120.500 0.037 0.000 2.105 48 R HA -0.117 4.223 4.340 -0.000 0.000 0.239 48 R C 2.006 178.319 176.300 0.021 0.000 1.135 48 R CA 1.623 57.752 56.100 0.049 0.000 0.967 48 R CB -0.702 29.653 30.300 0.092 0.000 0.861 48 R HN 0.043 nan 8.270 nan 0.000 0.442 49 M N 0.507 120.094 119.600 -0.022 0.000 2.089 49 M HA -0.110 4.370 4.480 -0.000 0.000 0.257 49 M C 1.693 177.959 176.300 -0.056 0.000 1.071 49 M CA 1.696 56.945 55.300 -0.085 0.000 1.096 49 M CB -0.157 32.336 32.600 -0.179 0.000 1.330 49 M HN 0.283 nan 8.290 nan 0.000 0.403 50 I N -1.331 119.195 120.570 -0.074 0.000 2.429 50 I HA -0.101 4.069 4.170 -0.000 0.000 0.247 50 I C 2.216 178.321 176.117 -0.021 0.000 1.099 50 I CA 0.697 61.962 61.300 -0.059 0.000 1.422 50 I CB -1.584 36.264 38.000 -0.253 0.000 1.112 50 I HN 0.302 nan 8.210 nan 0.000 0.430 51 L N 0.799 121.962 121.223 -0.100 0.000 2.187 51 L HA -0.161 4.179 4.340 -0.000 0.000 0.213 51 L C 1.895 178.830 176.870 0.109 0.000 1.100 51 L CA 1.924 56.769 54.840 0.007 0.000 0.765 51 L CB -0.727 41.345 42.059 0.021 0.000 0.904 51 L HN 0.121 nan 8.230 nan 0.000 0.437 52 T N -1.772 112.841 114.554 0.099 0.000 3.040 52 T HA 0.054 4.404 4.350 -0.000 0.000 0.250 52 T C 0.621 175.381 174.700 0.100 0.000 1.058 52 T CA -0.215 61.944 62.100 0.097 0.000 0.988 52 T CB -0.421 68.497 68.868 0.083 0.000 0.993 52 T HN 0.466 nan 8.240 nan 0.000 0.519 53 H N 1.363 120.457 119.070 0.040 0.000 2.836 53 H HA 0.242 4.798 4.556 -0.000 0.000 0.368 53 H C -1.097 174.217 175.328 -0.023 0.000 1.164 53 H CA 0.570 56.591 56.048 -0.045 0.000 1.425 53 H CB 0.560 30.197 29.762 -0.208 0.000 1.414 53 H HN -0.047 nan 8.280 nan 0.000 0.614 54 V N 4.507 123.735 119.914 -1.143 0.000 2.462 54 V HA -0.015 4.105 4.120 -0.000 0.000 0.288 54 V C -0.348 175.150 176.094 -0.994 0.000 1.020 54 V CA -0.820 61.051 62.300 -0.715 0.000 0.857 54 V CB 1.304 32.947 31.823 -0.298 0.000 1.013 54 V HN 0.740 nan 8.190 nan 0.000 0.431 55 D N 3.910 123.882 120.400 -0.713 0.000 2.545 55 D HA 0.235 4.875 4.640 -0.000 0.000 0.227 55 D C 1.093 177.269 176.300 -0.206 0.000 1.150 55 D CA 0.225 54.060 54.000 -0.275 0.000 1.046 55 D CB 0.439 41.250 40.800 0.019 0.000 1.098 55 D HN 0.517 nan 8.370 nan 0.000 0.502 56 L N 2.335 123.384 121.223 -0.289 0.000 2.376 56 L HA -0.014 4.326 4.340 -0.000 0.000 0.219 56 L C 2.283 178.700 176.870 -0.756 0.000 1.133 56 L CA 0.238 54.757 54.840 -0.534 0.000 0.816 56 L CB -0.176 41.527 42.059 -0.593 0.000 0.933 56 L HN 0.450 nan 8.230 nan 0.000 0.449 57 I N -0.092 120.322 120.570 -0.259 0.000 2.335 57 I HA -0.280 3.890 4.170 -0.000 0.000 0.251 57 I C 2.419 178.534 176.117 -0.004 0.000 1.129 57 I CA 1.253 62.578 61.300 0.040 0.000 1.402 57 I CB 0.039 38.135 38.000 0.160 0.000 1.069 57 I HN 0.277 nan 8.210 nan 0.000 0.424 58 E N 1.198 121.364 120.200 -0.058 0.000 2.070 58 E HA -0.287 4.063 4.350 -0.000 0.000 0.197 58 E C 2.153 178.718 176.600 -0.059 0.000 1.004 58 E CA 1.622 58.011 56.400 -0.018 0.000 0.805 58 E CB -0.304 29.395 29.700 -0.001 0.000 0.744 58 E HN 0.546 nan 8.360 nan 0.000 0.451 59 K N -0.191 120.109 120.400 -0.167 0.000 2.148 59 K HA -0.056 4.264 4.320 -0.000 0.000 0.204 59 K C 2.034 178.618 176.600 -0.027 0.000 1.050 59 K CA 0.731 56.921 56.287 -0.162 0.000 0.942 59 K CB -0.203 32.169 32.500 -0.212 0.000 0.724 59 K HN 0.007 nan 8.250 nan 0.000 0.446 60 F N 1.063 121.072 119.950 0.097 0.000 2.102 60 F HA -0.101 4.426 4.527 -0.000 0.000 0.298 60 F C 1.818 177.729 175.800 0.186 0.000 1.105 60 F CA 0.879 59.014 58.000 0.225 0.000 1.239 60 F CB -0.954 38.139 39.000 0.154 0.000 0.991 60 F HN -0.096 nan 8.300 nan 0.000 0.474 61 L N -0.276 121.112 121.223 0.276 0.000 2.263 61 L HA -0.208 4.132 4.340 -0.000 0.000 0.216 61 L C 2.171 179.094 176.870 0.089 0.000 1.111 61 L CA 1.088 56.026 54.840 0.163 0.000 0.773 61 L CB -0.637 41.485 42.059 0.105 0.000 0.906 61 L HN 0.089 nan 8.230 nan 0.000 0.439 62 R N -1.090 119.407 120.500 -0.005 0.000 2.339 62 R HA 0.012 4.352 4.340 -0.000 0.000 0.199 62 R C -0.214 175.963 176.300 -0.204 0.000 1.018 62 R CA 0.219 56.240 56.100 -0.132 0.000 1.036 62 R CB -0.152 30.013 30.300 -0.225 0.000 0.899 62 R HN 0.275 nan 8.270 nan 0.000 0.473 63 Y N -0.782 119.564 120.300 0.076 0.000 2.403 63 Y HA 0.087 4.637 4.550 -0.000 0.000 0.323 63 Y C 1.356 177.282 175.900 0.044 0.000 1.226 63 Y CA -0.600 57.535 58.100 0.059 0.000 1.235 63 Y CB 1.009 39.509 38.460 0.067 0.000 1.248 63 Y HN -0.212 nan 8.280 nan 0.000 0.489 64 N N 0.233 119.060 118.700 0.211 0.000 2.439 64 N HA 0.106 4.846 4.740 -0.000 0.000 0.176 64 N C -1.709 173.857 175.510 0.093 0.000 1.029 64 N CA -0.030 53.090 53.050 0.118 0.000 0.886 64 N CB -0.425 38.113 38.487 0.085 0.000 1.057 64 N HN 0.583 nan 8.380 nan 0.000 0.437 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.124 63.100 0.040 0.000 0.000 65 P CB 0.000 31.711 31.700 0.018 0.000 0.000