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 2b63_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 0.000 176.383 176.300 0.138 0.000 1.140 1 M CA 0.000 55.439 55.300 0.232 0.000 0.988 1 M CB 0.000 32.780 32.600 0.300 0.000 1.302 2 I N 0.448 121.064 120.570 0.077 0.000 8.900 2 I HA -0.190 3.981 4.170 0.000 0.000 0.126 2 I C 0.063 175.831 176.117 -0.581 0.000 1.856 2 I CA 0.486 61.700 61.300 -0.145 0.000 2.051 2 I CB -0.975 36.967 38.000 -0.097 0.000 3.903 2 I HN 0.292 nan 8.210 nan 0.000 0.173 3 V N 7.642 127.114 119.914 -0.736 0.000 3.032 3 V HA 0.046 4.166 4.120 0.000 0.000 0.307 3 V C -1.695 174.028 176.094 -0.619 0.000 1.097 3 V CA -0.423 61.272 62.300 -1.007 0.000 1.191 3 V CB 0.419 31.949 31.823 -0.488 0.000 0.964 3 V HN 0.616 nan 8.190 nan 0.000 0.494 4 P HA 0.271 nan 4.420 nan 0.000 0.287 4 P C -0.625 176.497 177.300 -0.297 0.000 1.307 4 P CA -0.267 62.598 63.100 -0.393 0.000 0.777 4 P CB 0.755 32.167 31.700 -0.481 0.000 0.883 5 V N 5.772 125.560 119.914 -0.210 0.000 2.673 5 V HA 0.043 4.163 4.120 0.000 0.000 0.303 5 V C 0.829 176.818 176.094 -0.174 0.000 1.046 5 V CA -0.080 62.132 62.300 -0.148 0.000 1.126 5 V CB -0.734 31.032 31.823 -0.095 0.000 0.934 5 V HN 0.703 nan 8.190 nan 0.000 0.487 6 R N 1.222 121.638 120.500 -0.140 0.000 1.394 6 R HA -0.182 4.158 4.340 0.000 0.000 0.369 6 R C -0.062 176.093 176.300 -0.241 0.000 1.363 6 R CA 0.459 56.475 56.100 -0.140 0.000 1.412 6 R CB -1.115 29.131 30.300 -0.089 0.000 3.792 6 R HN 1.010 nan 8.270 nan 0.000 0.427 7 C N 3.272 122.457 119.300 -0.192 0.000 2.536 7 C HA 0.402 4.862 4.460 0.000 0.000 0.396 7 C C 1.866 176.761 174.990 -0.158 0.000 1.279 7 C CA -0.704 58.167 59.018 -0.244 0.000 2.148 7 C CB -0.393 27.274 27.740 -0.123 0.000 2.584 7 C HN 0.606 nan 8.230 nan 0.000 0.579 8 F N 3.175 123.102 119.950 -0.039 0.000 1.991 8 F HA -0.141 4.386 4.527 0.000 0.000 0.298 8 F C 2.794 178.569 175.800 -0.042 0.000 1.225 8 F CA 2.004 59.981 58.000 -0.039 0.000 1.187 8 F CB -1.012 37.964 39.000 -0.039 0.000 0.954 8 F HN 0.739 nan 8.300 nan 0.000 0.510 9 S N 0.439 116.255 115.700 0.193 0.000 2.460 9 S HA -0.414 4.057 4.470 0.000 0.000 0.241 9 S C 2.160 176.775 174.600 0.024 0.000 1.051 9 S CA 1.818 60.054 58.200 0.060 0.000 1.223 9 S CB -1.495 61.702 63.200 -0.005 0.000 1.160 9 S HN 0.727 nan 8.310 nan 0.000 0.424 10 c N 1.510 120.109 118.600 -0.002 0.000 2.446 10 c HA 0.348 4.919 4.570 0.000 0.000 0.277 10 c C 2.388 176.475 174.090 -0.005 0.000 1.275 10 c CA 0.907 57.230 56.329 -0.011 0.000 1.727 10 c CB -1.264 41.233 42.510 -0.021 0.000 2.010 10 c HN 1.037 nan 8.230 nan 0.000 0.486 11 G N 0.330 109.124 108.800 -0.010 0.000 2.284 11 G HA2 -0.203 3.757 3.960 0.000 0.000 0.216 11 G HA3 -0.203 3.757 3.960 0.000 0.000 0.216 11 G C 0.264 175.148 174.900 -0.027 0.000 1.009 11 G CA 0.282 45.374 45.100 -0.014 0.000 0.625 11 G HN 0.837 nan 8.290 nan 0.000 0.501 12 K N 1.692 122.077 120.400 -0.025 0.000 2.530 12 K HA 0.311 4.631 4.320 0.000 0.000 0.280 12 K C 1.144 177.722 176.600 -0.037 0.000 1.004 12 K CA 0.159 56.432 56.287 -0.023 0.000 1.071 12 K CB 0.349 32.841 32.500 -0.013 0.000 0.876 12 K HN 0.231 nan 8.250 nan 0.000 0.487 13 V N 4.419 124.317 119.914 -0.028 0.000 2.928 13 V HA -0.088 4.032 4.120 0.000 0.000 0.307 13 V C 1.035 177.109 176.094 -0.035 0.000 1.105 13 V CA 0.267 62.548 62.300 -0.033 0.000 1.223 13 V CB 1.135 32.947 31.823 -0.017 0.000 0.930 13 V HN 0.761 nan 8.190 nan 0.000 0.499 14 V N 1.997 121.882 119.914 -0.048 0.000 3.523 14 V HA 0.175 4.295 4.120 0.000 0.000 0.273 14 V C 1.786 177.865 176.094 -0.025 0.000 1.675 14 V CA 0.653 62.930 62.300 -0.038 0.000 1.079 14 V CB 0.521 32.298 31.823 -0.077 0.000 0.901 14 V HN 0.981 nan 8.190 nan 0.000 0.406 15 G N 1.086 109.862 108.800 -0.040 0.000 2.776 15 G HA2 -0.135 3.825 3.960 0.000 0.000 0.209 15 G HA3 -0.135 3.825 3.960 0.000 0.000 0.209 15 G C 0.827 175.749 174.900 0.037 0.000 1.145 15 G CA 1.253 46.335 45.100 -0.031 0.000 0.791 15 G HN 0.693 nan 8.290 nan 0.000 0.530 16 D N 0.551 120.984 120.400 0.055 0.000 2.431 16 D HA 0.039 4.679 4.640 0.000 0.000 0.235 16 D C 1.788 178.162 176.300 0.122 0.000 0.980 16 D CA 0.248 54.297 54.000 0.081 0.000 0.912 16 D CB -0.451 40.379 40.800 0.051 0.000 1.056 16 D HN 0.015 nan 8.370 nan 0.000 0.494 17 K N 0.313 120.779 120.400 0.110 0.000 2.589 17 K HA -0.079 4.242 4.320 0.000 0.000 0.195 17 K C 1.216 177.935 176.600 0.198 0.000 1.042 17 K CA 0.401 56.763 56.287 0.126 0.000 0.940 17 K CB -0.437 32.122 32.500 0.099 0.000 0.776 17 K HN 0.424 nan 8.250 nan 0.000 0.487 18 W N 1.353 122.674 121.300 0.036 0.000 2.418 18 W HA -0.166 4.494 4.660 0.000 0.000 0.319 18 W C 1.242 177.833 176.519 0.119 0.000 1.183 18 W CA 1.303 58.685 57.345 0.062 0.000 1.327 18 W CB -0.067 29.424 29.460 0.052 0.000 1.163 18 W HN 0.124 nan 8.180 nan 0.000 0.479 19 E N 0.620 120.913 120.200 0.155 0.000 2.070 19 E HA -0.237 4.113 4.350 0.000 0.000 0.197 19 E C 2.188 178.747 176.600 -0.068 0.000 1.004 19 E CA 2.247 58.646 56.400 -0.002 0.000 0.805 19 E CB -0.592 29.163 29.700 0.092 0.000 0.744 19 E HN 0.146 nan 8.360 nan 0.000 0.451 20 S N 0.740 116.445 115.700 0.008 0.000 2.369 20 S HA -0.276 4.195 4.470 0.000 0.000 0.225 20 S C 1.807 176.394 174.600 -0.022 0.000 1.043 20 S CA 1.888 60.090 58.200 0.004 0.000 1.074 20 S CB -0.744 62.481 63.200 0.043 0.000 0.962 20 S HN 0.426 nan 8.310 nan 0.000 0.433 21 Y N 1.960 122.162 120.300 -0.164 0.000 2.097 21 Y HA -0.184 4.366 4.550 0.000 0.000 0.282 21 Y C 2.282 177.993 175.900 -0.315 0.000 1.152 21 Y CA 1.454 59.429 58.100 -0.209 0.000 1.136 21 Y CB -0.601 37.739 38.460 -0.200 0.000 0.975 21 Y HN 0.156 nan 8.280 nan 0.000 0.498 22 L N 1.672 122.766 121.223 -0.216 0.000 2.137 22 L HA -0.296 4.044 4.340 0.000 0.000 0.213 22 L C 1.891 178.582 176.870 -0.298 0.000 1.085 22 L CA 1.897 56.510 54.840 -0.379 0.000 0.760 22 L CB -1.181 40.542 42.059 -0.560 0.000 0.893 22 L HN 0.369 nan 8.230 nan 0.000 0.434 23 N N -0.442 118.125 118.700 -0.221 0.000 2.171 23 N HA -0.057 4.683 4.740 0.000 0.000 0.184 23 N C 1.521 176.924 175.510 -0.178 0.000 1.021 23 N CA 1.028 53.982 53.050 -0.160 0.000 0.854 23 N CB -0.202 38.224 38.487 -0.102 0.000 0.994 23 N HN 0.377 nan 8.380 nan 0.000 0.426 24 L N 1.034 122.125 121.223 -0.221 0.000 2.834 24 L HA -0.016 4.325 4.340 0.000 0.000 0.252 24 L C 1.322 178.039 176.870 -0.256 0.000 1.152 24 L CA 0.309 55.022 54.840 -0.213 0.000 0.898 24 L CB -0.431 41.496 42.059 -0.220 0.000 1.078 24 L HN 0.159 nan 8.230 nan 0.000 0.439 25 L N -1.751 119.317 121.223 -0.260 0.000 2.862 25 L HA 0.033 4.373 4.340 0.000 0.000 0.169 25 L C 2.299 179.080 176.870 -0.147 0.000 1.164 25 L CA 0.194 54.895 54.840 -0.232 0.000 0.858 25 L CB -0.451 41.432 42.059 -0.292 0.000 1.329 25 L HN 0.101 nan 8.230 nan 0.000 0.514 26 Q N 0.648 120.370 119.800 -0.131 0.000 2.124 26 Q HA -0.183 4.157 4.340 0.000 0.000 0.202 26 Q C 1.580 177.536 176.000 -0.074 0.000 0.977 26 Q CA 1.773 57.523 55.803 -0.088 0.000 0.850 26 Q CB 0.369 29.062 28.738 -0.074 0.000 0.901 26 Q HN 0.495 nan 8.270 nan 0.000 0.429 27 E N 0.061 120.213 120.200 -0.080 0.000 2.062 27 E HA -0.057 4.293 4.350 0.000 0.000 0.196 27 E C 0.907 177.469 176.600 -0.063 0.000 0.949 27 E CA 0.511 56.873 56.400 -0.063 0.000 0.889 27 E CB 0.096 29.762 29.700 -0.057 0.000 0.928 27 E HN 0.214 nan 8.360 nan 0.000 0.476 28 D N 1.826 122.183 120.400 -0.071 0.000 2.387 28 D HA -0.025 4.615 4.640 0.000 0.000 0.257 28 D C -0.773 175.484 176.300 -0.072 0.000 1.198 28 D CA 0.407 54.367 54.000 -0.066 0.000 0.945 28 D CB -0.582 40.178 40.800 -0.068 0.000 0.907 28 D HN 0.137 nan 8.370 nan 0.000 0.518 29 E N 0.278 120.432 120.200 -0.075 0.000 0.936 29 E HA -0.218 4.132 4.350 0.000 0.000 0.278 29 E C -0.248 176.308 176.600 -0.075 0.000 0.848 29 E CA 0.280 56.635 56.400 -0.075 0.000 0.960 29 E CB -0.375 29.291 29.700 -0.056 0.000 0.813 29 E HN 0.451 nan 8.360 nan 0.000 0.302 30 L N 1.580 122.744 121.223 -0.097 0.000 2.183 30 L HA 0.479 4.819 4.340 0.000 0.000 0.253 30 L C 0.073 176.885 176.870 -0.098 0.000 1.048 30 L CA -1.196 53.590 54.840 -0.091 0.000 0.890 30 L CB 1.267 43.264 42.059 -0.102 0.000 1.476 30 L HN 0.305 nan 8.230 nan 0.000 0.455 31 D N -1.013 119.339 120.400 -0.080 0.000 2.248 31 D HA 0.225 4.865 4.640 0.000 0.000 0.246 31 D C 0.150 176.409 176.300 -0.068 0.000 1.027 31 D CA -0.491 53.470 54.000 -0.066 0.000 0.853 31 D CB 2.146 42.924 40.800 -0.037 0.000 1.243 31 D HN 0.439 nan 8.370 nan 0.000 0.462 32 E N 1.956 122.122 120.200 -0.056 0.000 2.090 32 E HA -0.231 4.119 4.350 0.000 0.000 0.242 32 E C 2.123 178.742 176.600 0.031 0.000 0.988 32 E CA 2.535 58.932 56.400 -0.005 0.000 0.921 32 E CB -1.021 28.719 29.700 0.067 0.000 0.848 32 E HN 0.774 nan 8.360 nan 0.000 0.553 33 G N -0.804 108.024 108.800 0.047 0.000 3.004 33 G HA2 -0.421 3.539 3.960 0.000 0.000 0.228 33 G HA3 -0.421 3.539 3.960 0.000 0.000 0.228 33 G C 1.617 176.538 174.900 0.035 0.000 1.089 33 G CA 2.233 47.361 45.100 0.046 0.000 0.735 33 G HN 0.356 nan 8.290 nan 0.000 0.662 34 T N 0.893 115.455 114.554 0.012 0.000 2.866 34 T HA 0.321 4.671 4.350 0.000 0.000 0.250 34 T C 2.828 177.531 174.700 0.005 0.000 1.033 34 T CA 1.341 63.443 62.100 0.004 0.000 1.145 34 T CB -0.530 68.330 68.868 -0.013 0.000 0.866 34 T HN 0.508 nan 8.240 nan 0.000 0.434 35 A N 2.038 124.843 122.820 -0.025 0.000 1.944 35 A HA -0.209 4.111 4.320 0.000 0.000 0.222 35 A C 2.228 179.840 177.584 0.045 0.000 1.237 35 A CA 1.820 53.830 52.037 -0.045 0.000 0.668 35 A CB -1.262 17.626 19.000 -0.186 0.000 0.830 35 A HN 0.503 nan 8.150 nan 0.000 0.471 36 L N -1.085 120.202 121.223 0.107 0.000 1.961 36 L HA -0.189 4.151 4.340 0.000 0.000 0.210 36 L C 2.830 179.748 176.870 0.078 0.000 1.072 36 L CA 1.698 56.618 54.840 0.134 0.000 0.749 36 L CB -1.048 41.095 42.059 0.140 0.000 0.889 36 L HN 0.356 nan 8.230 nan 0.000 0.432 37 S N -0.549 115.185 115.700 0.057 0.000 2.400 37 S HA -0.293 4.177 4.470 0.000 0.000 0.234 37 S C 2.075 176.694 174.600 0.032 0.000 1.049 37 S CA 1.852 60.076 58.200 0.040 0.000 1.039 37 S CB -0.423 62.793 63.200 0.027 0.000 0.856 37 S HN 0.331 nan 8.310 nan 0.000 0.465 38 R N 0.387 120.903 120.500 0.026 0.000 2.161 38 R HA 0.193 4.534 4.340 0.000 0.000 0.213 38 R C 1.833 178.148 176.300 0.026 0.000 1.055 38 R CA 0.486 56.596 56.100 0.018 0.000 0.996 38 R CB -0.125 30.177 30.300 0.003 0.000 0.901 38 R HN 0.348 nan 8.270 nan 0.000 0.456 39 L N -0.458 120.792 121.223 0.044 0.000 2.552 39 L HA 0.097 4.437 4.340 0.000 0.000 0.227 39 L C 1.227 178.126 176.870 0.048 0.000 1.146 39 L CA 0.905 55.778 54.840 0.056 0.000 0.858 39 L CB 0.306 42.423 42.059 0.096 0.000 0.969 39 L HN 0.644 nan 8.230 nan 0.000 0.451 40 G N -0.386 108.439 108.800 0.042 0.000 2.232 40 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 40 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 40 G C 0.329 175.252 174.900 0.040 0.000 0.996 40 G CA -0.354 44.768 45.100 0.036 0.000 0.626 40 G HN 0.153 nan 8.290 nan 0.000 0.509 41 L N 1.780 123.033 121.223 0.050 0.000 2.536 41 L HA 0.279 4.620 4.340 0.000 0.000 0.282 41 L C 1.704 178.609 176.870 0.060 0.000 1.147 41 L CA 0.416 55.288 54.840 0.053 0.000 0.936 41 L CB 0.760 42.856 42.059 0.062 0.000 1.279 41 L HN 0.341 nan 8.230 nan 0.000 0.461 42 K N 4.522 124.956 120.400 0.056 0.000 2.020 42 K HA 0.034 4.354 4.320 0.000 0.000 0.206 42 K C 0.851 177.505 176.600 0.090 0.000 1.038 42 K CA 0.285 56.610 56.287 0.062 0.000 0.947 42 K CB 0.300 32.831 32.500 0.052 0.000 0.744 42 K HN 0.563 nan 8.250 nan 0.000 0.442 43 R N 0.867 121.436 120.500 0.115 0.000 2.457 43 R HA 0.060 4.400 4.340 0.000 0.000 0.284 43 R C 1.199 177.665 176.300 0.276 0.000 1.024 43 R CA -0.374 55.855 56.100 0.214 0.000 1.025 43 R CB 0.027 30.443 30.300 0.194 0.000 1.063 43 R HN 0.405 nan 8.270 nan 0.000 0.493 44 Y N 0.209 120.525 120.300 0.027 0.000 2.181 44 Y HA -0.347 4.203 4.550 0.000 0.000 0.284 44 Y C 2.194 178.115 175.900 0.035 0.000 1.179 44 Y CA 0.936 59.054 58.100 0.031 0.000 1.179 44 Y CB -1.096 37.383 38.460 0.031 0.000 0.973 44 Y HN 0.694 nan 8.280 nan 0.000 0.519 45 C N 1.583 120.784 119.300 -0.164 0.000 2.418 45 C HA -0.224 4.236 4.460 0.000 0.000 0.280 45 C C 2.312 177.283 174.990 -0.033 0.000 1.223 45 C CA 0.367 59.283 59.018 -0.169 0.000 1.736 45 C CB -1.735 25.869 27.740 -0.227 0.000 2.056 45 C HN 0.743 nan 8.230 nan 0.000 0.459 46 c N 0.568 119.159 118.600 -0.016 0.000 2.379 46 c HA 0.455 5.026 4.570 0.000 0.000 0.346 46 c C 2.095 176.195 174.090 0.017 0.000 1.305 46 c CA -0.206 56.116 56.329 -0.012 0.000 1.657 46 c CB -2.399 40.101 42.510 -0.016 0.000 1.739 46 c HN 0.741 nan 8.230 nan 0.000 0.594 47 R N 1.504 122.034 120.500 0.049 0.000 2.107 47 R HA 0.075 4.415 4.340 0.000 0.000 0.195 47 R C 2.411 178.751 176.300 0.066 0.000 1.214 47 R CA 0.249 56.392 56.100 0.073 0.000 1.129 47 R CB -0.171 30.203 30.300 0.123 0.000 1.045 47 R HN 0.394 nan 8.270 nan 0.000 0.489 48 R N 0.503 121.056 120.500 0.090 0.000 2.244 48 R HA -0.177 4.163 4.340 0.000 0.000 0.252 48 R C 1.712 178.050 176.300 0.064 0.000 1.177 48 R CA 1.872 58.025 56.100 0.089 0.000 1.004 48 R CB -0.864 29.499 30.300 0.104 0.000 0.873 48 R HN 0.205 nan 8.270 nan 0.000 0.469 49 M N 0.491 120.110 119.600 0.031 0.000 2.065 49 M HA -0.043 4.438 4.480 0.000 0.000 0.259 49 M C 1.610 177.913 176.300 0.004 0.000 1.071 49 M CA 1.753 57.045 55.300 -0.013 0.000 1.109 49 M CB -0.203 32.340 32.600 -0.096 0.000 1.313 49 M HN 0.222 nan 8.290 nan 0.000 0.408 50 I N -0.901 119.668 120.570 -0.002 0.000 2.333 50 I HA -0.143 4.027 4.170 0.000 0.000 0.246 50 I C 2.012 178.128 176.117 -0.001 0.000 1.106 50 I CA 0.630 61.932 61.300 0.004 0.000 1.411 50 I CB -1.120 36.806 38.000 -0.122 0.000 1.082 50 I HN 0.273 nan 8.210 nan 0.000 0.420 51 L N -0.008 121.214 121.223 -0.002 0.000 2.263 51 L HA -0.198 4.142 4.340 0.000 0.000 0.216 51 L C 1.887 178.808 176.870 0.086 0.000 1.111 51 L CA 2.102 56.976 54.840 0.057 0.000 0.773 51 L CB -0.976 41.137 42.059 0.089 0.000 0.906 51 L HN 0.293 nan 8.230 nan 0.000 0.439 52 T N -2.573 112.032 114.554 0.085 0.000 2.999 52 T HA 0.050 4.400 4.350 0.000 0.000 0.247 52 T C 0.600 175.349 174.700 0.082 0.000 1.012 52 T CA 0.031 62.181 62.100 0.084 0.000 1.048 52 T CB -0.341 68.579 68.868 0.087 0.000 1.020 52 T HN 0.508 nan 8.240 nan 0.000 0.478 53 H N 1.926 120.992 119.070 -0.008 0.000 3.092 53 H HA 0.130 4.686 4.556 0.000 0.000 0.332 53 H C -1.172 174.108 175.328 -0.081 0.000 1.029 53 H CA 0.464 56.462 56.048 -0.083 0.000 1.376 53 H CB 0.347 29.981 29.762 -0.214 0.000 1.329 53 H HN -0.010 nan 8.280 nan 0.000 0.598 54 V N 5.796 125.393 119.914 -0.529 0.000 2.326 54 V HA -0.053 4.067 4.120 0.000 0.000 0.281 54 V C 0.254 175.979 176.094 -0.615 0.000 1.015 54 V CA -0.622 61.385 62.300 -0.488 0.000 0.823 54 V CB 1.089 32.816 31.823 -0.160 0.000 1.009 54 V HN 0.826 nan 8.190 nan 0.000 0.436 55 D N 3.914 123.874 120.400 -0.733 0.000 2.886 55 D HA -0.003 4.637 4.640 0.000 0.000 0.226 55 D C 1.483 177.676 176.300 -0.177 0.000 1.117 55 D CA 0.505 54.278 54.000 -0.378 0.000 1.121 55 D CB -0.111 40.570 40.800 -0.199 0.000 1.186 55 D HN 0.576 nan 8.370 nan 0.000 0.440 56 L N 0.280 121.390 121.223 -0.188 0.000 2.189 56 L HA -0.195 4.145 4.340 0.000 0.000 0.214 56 L C 2.391 178.929 176.870 -0.553 0.000 1.097 56 L CA 0.570 55.185 54.840 -0.376 0.000 0.764 56 L CB -0.466 41.355 42.059 -0.397 0.000 0.900 56 L HN 0.436 nan 8.230 nan 0.000 0.436 57 I N -0.073 120.441 120.570 -0.093 0.000 2.315 57 I HA -0.318 3.852 4.170 0.000 0.000 0.251 57 I C 2.517 178.683 176.117 0.082 0.000 1.125 57 I CA 1.321 62.757 61.300 0.225 0.000 1.392 57 I CB 0.026 38.161 38.000 0.225 0.000 1.065 57 I HN 0.345 nan 8.210 nan 0.000 0.424 58 E N 1.441 121.622 120.200 -0.031 0.000 2.005 58 E HA -0.244 4.107 4.350 0.000 0.000 0.198 58 E C 2.072 178.641 176.600 -0.051 0.000 1.010 58 E CA 1.345 57.738 56.400 -0.011 0.000 0.825 58 E CB -0.487 29.205 29.700 -0.014 0.000 0.769 58 E HN 0.510 nan 8.360 nan 0.000 0.456 59 K N 0.405 120.702 120.400 -0.171 0.000 2.077 59 K HA -0.194 4.126 4.320 0.000 0.000 0.213 59 K C 2.245 178.822 176.600 -0.039 0.000 1.051 59 K CA 1.322 57.500 56.287 -0.181 0.000 0.929 59 K CB -0.800 31.521 32.500 -0.299 0.000 0.715 59 K HN 0.130 nan 8.250 nan 0.000 0.451 60 F N 1.322 121.348 119.950 0.126 0.000 2.069 60 F HA -0.095 4.432 4.527 0.000 0.000 0.298 60 F C 2.402 178.328 175.800 0.210 0.000 1.113 60 F CA 0.735 58.867 58.000 0.220 0.000 1.214 60 F CB -1.218 37.858 39.000 0.127 0.000 0.978 60 F HN -0.101 nan 8.300 nan 0.000 0.474 61 L N -0.368 121.032 121.223 0.296 0.000 2.556 61 L HA -0.183 4.157 4.340 0.000 0.000 0.230 61 L C 1.745 178.677 176.870 0.103 0.000 1.163 61 L CA 0.851 55.797 54.840 0.176 0.000 0.819 61 L CB -0.531 41.598 42.059 0.116 0.000 0.939 61 L HN 0.087 nan 8.230 nan 0.000 0.452 62 R N -1.443 119.078 120.500 0.036 0.000 2.702 62 R HA 0.088 4.428 4.340 0.000 0.000 0.314 62 R C 0.464 176.608 176.300 -0.261 0.000 1.152 62 R CA -0.090 55.938 56.100 -0.119 0.000 1.097 62 R CB 0.271 30.452 30.300 -0.198 0.000 1.343 62 R HN 0.222 nan 8.270 nan 0.000 0.575 63 Y N -1.667 118.668 120.300 0.059 0.000 2.763 63 Y HA 0.298 4.848 4.550 0.000 0.000 0.230 63 Y C 1.317 177.238 175.900 0.035 0.000 1.030 63 Y CA 0.179 58.308 58.100 0.048 0.000 1.462 63 Y CB 0.418 38.912 38.460 0.058 0.000 1.299 63 Y HN 0.112 nan 8.280 nan 0.000 0.491 64 N N -2.066 116.759 118.700 0.208 0.000 2.565 64 N HA 0.094 4.834 4.740 0.000 0.000 0.375 64 N C -2.347 173.212 175.510 0.082 0.000 0.916 64 N CA 0.118 53.236 53.050 0.114 0.000 1.887 64 N CB -0.718 37.829 38.487 0.100 0.000 0.686 64 N HN 0.159 nan 8.380 nan 0.000 1.831 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.123 63.100 0.039 0.000 0.000 65 P CB 0.000 31.715 31.700 0.024 0.000 0.000