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 3m4o_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 0.000 176.292 176.300 -0.014 0.000 1.140 1 M CA 0.000 55.236 55.300 -0.106 0.000 0.988 1 M CB 0.000 32.552 32.600 -0.079 0.000 1.302 2 I N -0.023 120.557 120.570 0.016 0.000 8.646 2 I HA -0.238 3.932 4.170 -0.001 0.000 0.126 2 I C -0.281 175.692 176.117 -0.240 0.000 1.759 2 I CA 0.641 61.887 61.300 -0.089 0.000 2.173 2 I CB 0.395 38.318 38.000 -0.127 0.000 3.690 2 I HN 0.183 nan 8.210 nan 0.000 0.209 3 V N 6.756 126.270 119.914 -0.666 0.000 2.763 3 V HA 0.123 4.242 4.120 -0.001 0.000 0.306 3 V C -1.855 173.975 176.094 -0.439 0.000 1.059 3 V CA -0.750 61.010 62.300 -0.900 0.000 1.138 3 V CB -0.025 31.445 31.823 -0.588 0.000 0.940 3 V HN 0.555 nan 8.190 nan 0.000 0.489 4 P HA 0.179 nan 4.420 nan 0.000 0.271 4 P C -0.401 176.739 177.300 -0.267 0.000 1.220 4 P CA -0.160 62.756 63.100 -0.307 0.000 0.768 4 P CB 0.417 31.848 31.700 -0.449 0.000 0.848 5 V N 5.411 125.204 119.914 -0.202 0.000 2.655 5 V HA 0.096 4.215 4.120 -0.001 0.000 0.300 5 V C 0.758 176.737 176.094 -0.192 0.000 1.044 5 V CA -0.160 62.048 62.300 -0.153 0.000 1.095 5 V CB -0.817 30.941 31.823 -0.107 0.000 0.952 5 V HN 0.647 nan 8.190 nan 0.000 0.485 6 R N 1.191 121.594 120.500 -0.163 0.000 1.270 6 R HA -0.161 4.178 4.340 -0.001 0.000 0.409 6 R C 0.017 176.153 176.300 -0.275 0.000 1.343 6 R CA 0.429 56.428 56.100 -0.167 0.000 1.285 6 R CB -1.048 29.181 30.300 -0.118 0.000 3.625 6 R HN 1.125 nan 8.270 nan 0.000 0.485 7 C N 4.784 123.950 119.300 -0.223 0.000 2.679 7 C HA 0.190 4.650 4.460 -0.001 0.000 0.417 7 C C 1.832 176.689 174.990 -0.223 0.000 1.302 7 C CA -0.449 58.411 59.018 -0.262 0.000 1.973 7 C CB -0.371 27.298 27.740 -0.119 0.000 2.715 7 C HN 0.577 nan 8.230 nan 0.000 0.628 8 F N 3.359 123.300 119.950 -0.016 0.000 1.978 8 F HA -0.078 4.448 4.527 -0.002 0.000 0.296 8 F C 2.864 178.654 175.800 -0.017 0.000 1.251 8 F CA 2.111 60.102 58.000 -0.013 0.000 1.166 8 F CB -1.283 37.713 39.000 -0.006 0.000 0.965 8 F HN 0.793 nan 8.300 nan 0.000 0.498 9 S N 0.408 116.246 115.700 0.230 0.000 2.412 9 S HA -0.443 4.026 4.470 -0.001 0.000 0.246 9 S C 2.106 176.727 174.600 0.035 0.000 1.073 9 S CA 1.972 60.230 58.200 0.096 0.000 1.186 9 S CB -1.953 61.290 63.200 0.072 0.000 1.084 9 S HN 0.714 nan 8.310 nan 0.000 0.434 10 c N 1.404 120.007 118.600 0.005 0.000 2.485 10 c HA 0.571 5.141 4.570 -0.001 0.000 0.278 10 c C 2.432 176.509 174.090 -0.023 0.000 1.356 10 c CA 0.461 56.774 56.329 -0.027 0.000 1.747 10 c CB -0.906 41.569 42.510 -0.057 0.000 2.001 10 c HN 1.338 nan 8.230 nan 0.000 0.501 11 G N 0.757 109.543 108.800 -0.024 0.000 2.232 11 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.226 11 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.226 11 G C 0.263 175.136 174.900 -0.045 0.000 0.996 11 G CA 0.354 45.437 45.100 -0.029 0.000 0.626 11 G HN 0.895 nan 8.290 nan 0.000 0.509 12 K N 1.397 121.767 120.400 -0.050 0.000 2.380 12 K HA 0.386 4.705 4.320 -0.001 0.000 0.267 12 K C 1.172 177.734 176.600 -0.062 0.000 0.990 12 K CA 0.192 56.449 56.287 -0.049 0.000 0.946 12 K CB 0.637 33.109 32.500 -0.047 0.000 0.937 12 K HN 0.738 nan 8.250 nan 0.000 0.491 13 V N 2.989 122.872 119.914 -0.052 0.000 2.450 13 V HA 0.040 4.159 4.120 -0.001 0.000 0.281 13 V C 0.901 176.961 176.094 -0.056 0.000 1.019 13 V CA -0.202 62.064 62.300 -0.057 0.000 1.062 13 V CB 0.414 32.212 31.823 -0.041 0.000 0.979 13 V HN 0.659 nan 8.190 nan 0.000 0.477 14 V N 2.012 121.880 119.914 -0.077 0.000 3.307 14 V HA 0.320 4.440 4.120 -0.001 0.000 0.244 14 V C 2.374 178.443 176.094 -0.042 0.000 1.196 14 V CA 0.996 63.258 62.300 -0.064 0.000 1.132 14 V CB -0.850 30.919 31.823 -0.090 0.000 0.875 14 V HN 0.833 nan 8.190 nan 0.000 0.468 15 G N 2.722 111.478 108.800 -0.074 0.000 2.606 15 G HA2 -0.401 3.558 3.960 -0.001 0.000 0.221 15 G HA3 -0.401 3.558 3.960 -0.001 0.000 0.221 15 G C 1.189 176.097 174.900 0.012 0.000 1.152 15 G CA 1.682 46.747 45.100 -0.058 0.000 0.765 15 G HN 0.748 nan 8.290 nan 0.000 0.595 16 D N 0.391 120.796 120.400 0.008 0.000 2.384 16 D HA -0.053 4.587 4.640 -0.001 0.000 0.222 16 D C 1.742 178.077 176.300 0.058 0.000 0.976 16 D CA 0.773 54.791 54.000 0.029 0.000 0.915 16 D CB -0.268 40.539 40.800 0.011 0.000 0.896 16 D HN 0.392 nan 8.370 nan 0.000 0.523 17 K N -0.911 119.534 120.400 0.075 0.000 2.358 17 K HA 0.068 4.388 4.320 -0.001 0.000 0.200 17 K C 1.332 178.030 176.600 0.163 0.000 1.030 17 K CA -0.541 55.797 56.287 0.087 0.000 1.097 17 K CB 0.262 32.788 32.500 0.044 0.000 0.862 17 K HN 0.191 nan 8.250 nan 0.000 0.534 18 W N 2.627 123.939 121.300 0.020 0.000 2.378 18 W HA -0.155 4.505 4.660 -0.000 0.000 0.313 18 W C 1.241 177.834 176.519 0.123 0.000 1.197 18 W CA 1.380 58.772 57.345 0.079 0.000 1.304 18 W CB 0.236 29.706 29.460 0.016 0.000 1.148 18 W HN 0.032 nan 8.180 nan 0.000 0.494 19 E N 0.562 120.853 120.200 0.151 0.000 2.049 19 E HA -0.213 4.136 4.350 -0.001 0.000 0.198 19 E C 2.111 178.671 176.600 -0.066 0.000 1.007 19 E CA 2.128 58.541 56.400 0.021 0.000 0.809 19 E CB -0.940 28.809 29.700 0.083 0.000 0.749 19 E HN 0.190 nan 8.360 nan 0.000 0.450 20 S N 0.476 116.172 115.700 -0.007 0.000 2.419 20 S HA -0.171 4.299 4.470 -0.001 0.000 0.233 20 S C 1.727 176.310 174.600 -0.029 0.000 1.016 20 S CA 1.100 59.292 58.200 -0.014 0.000 0.974 20 S CB -0.395 62.815 63.200 0.017 0.000 0.786 20 S HN 0.331 nan 8.310 nan 0.000 0.492 21 Y N 2.291 122.476 120.300 -0.193 0.000 2.133 21 Y HA -0.105 4.445 4.550 -0.001 0.000 0.287 21 Y C 1.859 177.568 175.900 -0.318 0.000 1.134 21 Y CA 1.044 58.991 58.100 -0.255 0.000 1.133 21 Y CB -0.794 37.477 38.460 -0.315 0.000 0.987 21 Y HN 0.068 nan 8.280 nan 0.000 0.502 22 L N 1.253 122.099 121.223 -0.628 0.000 2.043 22 L HA -0.294 4.045 4.340 -0.001 0.000 0.212 22 L C 2.349 178.996 176.870 -0.372 0.000 1.075 22 L CA 1.937 56.413 54.840 -0.607 0.000 0.752 22 L CB -1.327 40.451 42.059 -0.469 0.000 0.891 22 L HN 0.374 nan 8.230 nan 0.000 0.432 23 N N -0.614 117.940 118.700 -0.243 0.000 2.188 23 N HA -0.113 4.626 4.740 -0.001 0.000 0.184 23 N C 1.893 177.318 175.510 -0.143 0.000 1.018 23 N CA 0.988 53.947 53.050 -0.153 0.000 0.858 23 N CB -0.026 38.405 38.487 -0.093 0.000 0.989 23 N HN 0.324 nan 8.380 nan 0.000 0.426 24 L N 0.753 121.885 121.223 -0.152 0.000 2.275 24 L HA -0.078 4.262 4.340 -0.001 0.000 0.215 24 L C 1.948 178.732 176.870 -0.143 0.000 1.119 24 L CA 0.483 55.257 54.840 -0.111 0.000 0.790 24 L CB -0.057 41.968 42.059 -0.056 0.000 0.919 24 L HN 0.138 nan 8.230 nan 0.000 0.443 25 L N -1.461 119.614 121.223 -0.247 0.000 2.130 25 L HA -0.100 4.239 4.340 -0.001 0.000 0.200 25 L C 2.412 179.182 176.870 -0.167 0.000 1.075 25 L CA 0.753 55.451 54.840 -0.236 0.000 0.768 25 L CB -0.479 41.348 42.059 -0.387 0.000 0.933 25 L HN 0.128 nan 8.230 nan 0.000 0.451 26 Q N -0.393 119.300 119.800 -0.177 0.000 2.378 26 Q HA -0.129 4.211 4.340 -0.001 0.000 0.205 26 Q C 1.913 177.862 176.000 -0.086 0.000 0.954 26 Q CA 1.140 56.868 55.803 -0.125 0.000 0.901 26 Q CB 0.453 29.113 28.738 -0.129 0.000 0.981 26 Q HN 0.424 nan 8.270 nan 0.000 0.483 27 E N -1.074 119.077 120.200 -0.083 0.000 2.717 27 E HA -0.025 4.324 4.350 -0.001 0.000 0.204 27 E C 0.518 177.088 176.600 -0.049 0.000 0.911 27 E CA 0.700 57.065 56.400 -0.059 0.000 1.370 27 E CB 0.336 30.001 29.700 -0.057 0.000 1.315 27 E HN 0.321 nan 8.360 nan 0.000 0.643 28 D N 1.275 121.643 120.400 -0.054 0.000 2.277 28 D HA -0.021 4.619 4.640 -0.001 0.000 0.208 28 D C -0.452 175.822 176.300 -0.043 0.000 0.962 28 D CA 0.499 54.474 54.000 -0.042 0.000 0.865 28 D CB 0.088 40.865 40.800 -0.039 0.000 0.939 28 D HN 0.191 nan 8.370 nan 0.000 0.510 29 E N -0.355 119.810 120.200 -0.057 0.000 2.246 29 E HA -0.193 4.156 4.350 -0.001 0.000 0.211 29 E C -0.760 175.814 176.600 -0.043 0.000 1.278 29 E CA -0.050 56.318 56.400 -0.055 0.000 0.694 29 E CB -1.522 28.153 29.700 -0.042 0.000 1.166 29 E HN 0.375 nan 8.360 nan 0.000 0.370 30 L N 0.556 121.750 121.223 -0.048 0.000 2.358 30 L HA 0.387 4.726 4.340 -0.001 0.000 0.268 30 L C 0.969 177.822 176.870 -0.028 0.000 1.032 30 L CA -0.952 53.871 54.840 -0.029 0.000 0.805 30 L CB 0.592 42.640 42.059 -0.018 0.000 1.253 30 L HN 0.180 nan 8.230 nan 0.000 0.452 31 D N 0.358 120.754 120.400 -0.007 0.000 2.341 31 D HA -0.008 4.631 4.640 -0.001 0.000 0.245 31 D C 0.425 176.746 176.300 0.034 0.000 1.106 31 D CA -0.290 53.713 54.000 0.006 0.000 0.905 31 D CB 1.597 42.405 40.800 0.013 0.000 1.202 31 D HN 0.567 nan 8.370 nan 0.000 0.426 32 E N 2.109 122.344 120.200 0.058 0.000 2.147 32 E HA -0.123 4.227 4.350 -0.001 0.000 0.199 32 E C 2.006 178.700 176.600 0.157 0.000 1.005 32 E CA 1.602 58.097 56.400 0.159 0.000 0.810 32 E CB -0.558 29.262 29.700 0.201 0.000 0.736 32 E HN 0.737 nan 8.360 nan 0.000 0.460 33 G N -0.113 108.741 108.800 0.090 0.000 2.470 33 G HA2 -0.232 3.728 3.960 -0.001 0.000 0.220 33 G HA3 -0.232 3.728 3.960 -0.001 0.000 0.220 33 G C 1.460 176.395 174.900 0.058 0.000 1.121 33 G CA 1.362 46.502 45.100 0.067 0.000 0.766 33 G HN 0.331 nan 8.290 nan 0.000 0.553 34 T N 1.185 115.773 114.554 0.056 0.000 2.901 34 T HA 0.260 4.610 4.350 -0.001 0.000 0.252 34 T C 2.833 177.567 174.700 0.057 0.000 1.035 34 T CA 0.929 63.055 62.100 0.043 0.000 1.142 34 T CB -0.348 68.536 68.868 0.027 0.000 0.869 34 T HN 0.288 nan 8.240 nan 0.000 0.442 35 A N 1.883 124.753 122.820 0.084 0.000 1.892 35 A HA -0.054 4.265 4.320 -0.001 0.000 0.218 35 A C 2.313 179.982 177.584 0.142 0.000 1.188 35 A CA 1.426 53.536 52.037 0.123 0.000 0.631 35 A CB -1.117 17.987 19.000 0.172 0.000 0.822 35 A HN 0.474 nan 8.150 nan 0.000 0.447 36 L N -1.091 120.209 121.223 0.128 0.000 2.141 36 L HA -0.122 4.217 4.340 -0.001 0.000 0.209 36 L C 2.831 179.713 176.870 0.020 0.000 1.094 36 L CA 1.374 56.228 54.840 0.023 0.000 0.763 36 L CB -0.324 41.723 42.059 -0.020 0.000 0.908 36 L HN 0.451 nan 8.230 nan 0.000 0.437 37 S N -0.423 115.298 115.700 0.034 0.000 2.406 37 S HA -0.125 4.344 4.470 -0.001 0.000 0.224 37 S C 2.106 176.719 174.600 0.022 0.000 1.030 37 S CA 0.769 58.984 58.200 0.025 0.000 0.958 37 S CB -0.003 63.214 63.200 0.028 0.000 0.811 37 S HN 0.319 nan 8.310 nan 0.000 0.489 38 R N 0.717 121.234 120.500 0.027 0.000 2.096 38 R HA 0.062 4.401 4.340 -0.001 0.000 0.235 38 R C 1.760 178.072 176.300 0.019 0.000 1.127 38 R CA 1.285 57.398 56.100 0.022 0.000 0.968 38 R CB -0.361 29.953 30.300 0.023 0.000 0.861 38 R HN 0.382 nan 8.270 nan 0.000 0.440 39 L N 0.055 121.293 121.223 0.025 0.000 2.633 39 L HA 0.093 4.432 4.340 -0.001 0.000 0.235 39 L C 1.282 178.155 176.870 0.005 0.000 1.163 39 L CA 0.765 55.615 54.840 0.017 0.000 0.859 39 L CB -0.076 41.996 42.059 0.022 0.000 0.973 39 L HN 0.687 nan 8.230 nan 0.000 0.451 40 G N 0.165 108.968 108.800 0.005 0.000 2.159 40 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.256 40 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.256 40 G C 0.281 175.177 174.900 -0.006 0.000 0.977 40 G CA -0.192 44.908 45.100 -0.000 0.000 0.652 40 G HN 0.278 nan 8.290 nan 0.000 0.531 41 L N 1.079 122.296 121.223 -0.010 0.000 2.536 41 L HA 0.261 4.600 4.340 -0.001 0.000 0.282 41 L C 1.875 178.742 176.870 -0.004 0.000 1.174 41 L CA 0.469 55.299 54.840 -0.017 0.000 0.989 41 L CB 0.107 42.148 42.059 -0.030 0.000 1.311 41 L HN 0.470 nan 8.230 nan 0.000 0.455 42 K N 3.333 123.730 120.400 -0.006 0.000 2.214 42 K HA 0.073 4.393 4.320 -0.001 0.000 0.201 42 K C 0.715 177.320 176.600 0.008 0.000 1.049 42 K CA -0.335 55.956 56.287 0.006 0.000 0.978 42 K CB 0.079 32.581 32.500 0.003 0.000 0.842 42 K HN 0.468 nan 8.250 nan 0.000 0.474 43 R N 1.488 121.970 120.500 -0.030 0.000 2.643 43 R HA -0.038 4.301 4.340 -0.001 0.000 0.270 43 R C 0.414 176.685 176.300 -0.047 0.000 1.061 43 R CA -0.178 55.867 56.100 -0.090 0.000 1.107 43 R CB -0.164 30.044 30.300 -0.154 0.000 0.999 43 R HN 0.318 nan 8.270 nan 0.000 0.460 44 Y N 0.406 120.710 120.300 0.007 0.000 2.511 44 Y HA 0.107 4.657 4.550 -0.001 0.000 0.279 44 Y C 1.769 177.679 175.900 0.016 0.000 1.157 44 Y CA -0.543 57.563 58.100 0.010 0.000 1.300 44 Y CB -0.806 37.661 38.460 0.012 0.000 1.052 44 Y HN 0.698 nan 8.280 nan 0.000 0.529 45 C N -2.362 116.893 119.300 -0.075 0.000 2.504 45 C HA 0.113 4.573 4.460 -0.001 0.000 0.279 45 C C 2.303 177.306 174.990 0.022 0.000 1.358 45 C CA 0.347 59.379 59.018 0.023 0.000 1.747 45 C CB -1.291 26.414 27.740 -0.058 0.000 2.037 45 C HN 0.631 nan 8.230 nan 0.000 0.503 46 c N 0.351 118.937 118.600 -0.024 0.000 2.468 46 c HA 0.121 4.690 4.570 -0.001 0.000 0.277 46 c C 3.135 177.215 174.090 -0.017 0.000 1.400 46 c CA 0.700 57.010 56.329 -0.030 0.000 1.770 46 c CB -1.413 41.068 42.510 -0.047 0.000 1.905 46 c HN 0.660 nan 8.230 nan 0.000 0.519 47 R N 1.319 121.828 120.500 0.014 0.000 2.062 47 R HA -0.114 4.225 4.340 -0.001 0.000 0.231 47 R C 2.341 178.650 176.300 0.016 0.000 1.136 47 R CA 1.616 57.724 56.100 0.014 0.000 0.948 47 R CB -0.186 30.151 30.300 0.062 0.000 0.845 47 R HN 0.535 nan 8.270 nan 0.000 0.430 48 R N -0.076 120.465 120.500 0.068 0.000 2.189 48 R HA -0.043 4.297 4.340 -0.001 0.000 0.223 48 R C 1.801 178.148 176.300 0.078 0.000 1.092 48 R CA 1.114 57.264 56.100 0.082 0.000 0.989 48 R CB -0.627 29.743 30.300 0.117 0.000 0.876 48 R HN 0.066 nan 8.270 nan 0.000 0.457 49 M N 0.655 120.285 119.600 0.051 0.000 2.089 49 M HA -0.091 4.388 4.480 -0.001 0.000 0.257 49 M C 1.536 177.862 176.300 0.044 0.000 1.071 49 M CA 1.540 56.854 55.300 0.025 0.000 1.096 49 M CB -0.208 32.360 32.600 -0.053 0.000 1.330 49 M HN 0.244 nan 8.290 nan 0.000 0.403 50 I N -1.386 119.188 120.570 0.006 0.000 2.385 50 I HA -0.106 4.063 4.170 -0.001 0.000 0.244 50 I C 2.230 178.393 176.117 0.077 0.000 1.089 50 I CA 0.691 62.004 61.300 0.021 0.000 1.410 50 I CB -1.638 36.233 38.000 -0.214 0.000 1.117 50 I HN 0.268 nan 8.210 nan 0.000 0.429 51 L N 0.749 121.941 121.223 -0.051 0.000 2.079 51 L HA -0.196 4.144 4.340 -0.001 0.000 0.210 51 L C 2.230 179.212 176.870 0.186 0.000 1.081 51 L CA 2.074 56.950 54.840 0.061 0.000 0.752 51 L CB -0.894 41.191 42.059 0.044 0.000 0.896 51 L HN 0.154 nan 8.230 nan 0.000 0.433 52 T N -1.595 113.059 114.554 0.167 0.000 3.035 52 T HA -0.053 4.297 4.350 -0.001 0.000 0.259 52 T C 0.702 175.512 174.700 0.182 0.000 1.078 52 T CA 0.080 62.276 62.100 0.159 0.000 1.132 52 T CB -0.449 68.496 68.868 0.128 0.000 0.900 52 T HN 0.489 nan 8.240 nan 0.000 0.480 53 H N 1.536 120.687 119.070 0.135 0.000 2.972 53 H HA 0.135 4.690 4.556 -0.001 0.000 0.343 53 H C -1.122 174.254 175.328 0.078 0.000 1.054 53 H CA 0.551 56.631 56.048 0.054 0.000 1.412 53 H CB 0.331 30.053 29.762 -0.067 0.000 1.385 53 H HN -0.037 nan 8.280 nan 0.000 0.600 54 V N 5.784 125.236 119.914 -0.770 0.000 2.376 54 V HA -0.027 4.092 4.120 -0.001 0.000 0.287 54 V C -0.150 175.468 176.094 -0.793 0.000 1.015 54 V CA -0.664 61.308 62.300 -0.546 0.000 0.834 54 V CB 1.266 32.991 31.823 -0.164 0.000 1.001 54 V HN 0.798 nan 8.190 nan 0.000 0.428 55 D N 4.204 124.253 120.400 -0.584 0.000 2.541 55 D HA 0.182 4.822 4.640 -0.001 0.000 0.231 55 D C 1.179 177.474 176.300 -0.008 0.000 1.163 55 D CA 0.275 54.137 54.000 -0.230 0.000 1.077 55 D CB 0.369 41.200 40.800 0.052 0.000 1.110 55 D HN 0.483 nan 8.370 nan 0.000 0.499 56 L N 2.304 123.550 121.223 0.038 0.000 2.109 56 L HA -0.073 4.266 4.340 -0.001 0.000 0.207 56 L C 2.232 179.389 176.870 0.477 0.000 1.086 56 L CA 0.189 55.188 54.840 0.266 0.000 0.760 56 L CB -0.327 42.024 42.059 0.487 0.000 0.910 56 L HN 0.430 nan 8.230 nan 0.000 0.437 57 I N 0.469 121.214 120.570 0.291 0.000 2.161 57 I HA -0.426 3.744 4.170 -0.001 0.000 0.246 57 I C 2.535 178.838 176.117 0.309 0.000 1.048 57 I CA 1.812 63.247 61.300 0.225 0.000 1.314 57 I CB -0.186 37.827 38.000 0.022 0.000 1.014 57 I HN 0.302 nan 8.210 nan 0.000 0.418 58 E N 0.201 120.525 120.200 0.207 0.000 2.130 58 E HA -0.291 4.058 4.350 -0.001 0.000 0.196 58 E C 2.237 178.910 176.600 0.122 0.000 0.998 58 E CA 1.508 57.998 56.400 0.150 0.000 0.806 58 E CB -0.267 29.509 29.700 0.127 0.000 0.738 58 E HN 0.583 nan 8.360 nan 0.000 0.459 59 K N -0.575 119.900 120.400 0.123 0.000 2.228 59 K HA -0.018 4.301 4.320 -0.001 0.000 0.202 59 K C 1.874 178.468 176.600 -0.010 0.000 1.051 59 K CA 0.565 56.839 56.287 -0.022 0.000 0.960 59 K CB -0.042 32.389 32.500 -0.116 0.000 0.743 59 K HN 0.029 nan 8.250 nan 0.000 0.458 60 F N 0.485 120.515 119.950 0.133 0.000 2.234 60 F HA -0.032 4.495 4.527 -0.001 0.000 0.296 60 F C 1.714 177.656 175.800 0.237 0.000 1.089 60 F CA 0.645 58.802 58.000 0.262 0.000 1.343 60 F CB -0.144 38.944 39.000 0.147 0.000 1.040 60 F HN -0.112 nan 8.300 nan 0.000 0.498 61 L N -0.324 121.084 121.223 0.309 0.000 2.079 61 L HA -0.228 4.111 4.340 -0.001 0.000 0.210 61 L C 2.435 179.375 176.870 0.117 0.000 1.081 61 L CA 1.133 56.083 54.840 0.183 0.000 0.752 61 L CB -0.606 41.526 42.059 0.121 0.000 0.896 61 L HN 0.010 nan 8.230 nan 0.000 0.433 62 R N -0.698 119.814 120.500 0.021 0.000 2.211 62 R HA -0.132 4.207 4.340 -0.001 0.000 0.240 62 R C 0.152 176.343 176.300 -0.182 0.000 1.144 62 R CA 0.825 56.852 56.100 -0.122 0.000 0.992 62 R CB -0.333 29.823 30.300 -0.240 0.000 0.869 62 R HN 0.203 nan 8.270 nan 0.000 0.462 63 Y N -0.761 119.553 120.300 0.024 0.000 2.314 63 Y HA 0.035 4.585 4.550 -0.000 0.000 0.334 63 Y C 1.502 177.418 175.900 0.027 0.000 1.266 63 Y CA -0.040 58.071 58.100 0.019 0.000 1.391 63 Y CB 0.444 38.918 38.460 0.023 0.000 1.306 63 Y HN -0.029 nan 8.280 nan 0.000 0.558 64 N N 0.501 119.317 118.700 0.193 0.000 2.131 64 N HA 0.040 4.779 4.740 -0.001 0.000 0.190 64 N C -1.559 174.004 175.510 0.089 0.000 1.055 64 N CA 0.253 53.365 53.050 0.104 0.000 0.853 64 N CB -0.830 37.701 38.487 0.073 0.000 1.035 64 N HN 0.590 nan 8.380 nan 0.000 0.440 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.133 63.100 0.055 0.000 0.000 65 P CB 0.000 31.726 31.700 0.043 0.000 0.000