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 2ja8_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 0.000 176.355 176.300 0.092 0.000 1.140 1 M CA 0.000 55.475 55.300 0.291 0.000 0.988 1 M CB 0.000 32.767 32.600 0.278 0.000 1.302 2 I N 0.247 120.850 120.570 0.055 0.000 8.627 2 I HA -0.218 3.952 4.170 0.000 0.000 0.126 2 I C 0.049 175.795 176.117 -0.618 0.000 1.766 2 I CA 0.628 61.832 61.300 -0.160 0.000 2.166 2 I CB -0.891 37.044 38.000 -0.108 0.000 3.699 2 I HN 0.158 nan 8.210 nan 0.000 0.207 3 V N 6.991 126.527 119.914 -0.629 0.000 2.763 3 V HA 0.089 4.209 4.120 0.000 0.000 0.306 3 V C -1.731 174.043 176.094 -0.532 0.000 1.059 3 V CA -0.780 61.042 62.300 -0.797 0.000 1.138 3 V CB 0.465 32.038 31.823 -0.417 0.000 0.940 3 V HN 0.603 nan 8.190 nan 0.000 0.489 4 P HA 0.175 nan 4.420 nan 0.000 0.271 4 P C -0.519 176.637 177.300 -0.240 0.000 1.226 4 P CA -0.110 62.780 63.100 -0.350 0.000 0.765 4 P CB 0.522 31.944 31.700 -0.464 0.000 0.835 5 V N 6.083 125.906 119.914 -0.151 0.000 2.555 5 V HA 0.161 4.281 4.120 0.000 0.000 0.286 5 V C 0.638 176.674 176.094 -0.098 0.000 1.044 5 V CA -0.171 62.071 62.300 -0.097 0.000 1.026 5 V CB -0.584 31.206 31.823 -0.054 0.000 0.981 5 V HN 0.681 nan 8.190 nan 0.000 0.480 6 R N 1.608 122.055 120.500 -0.089 0.000 1.141 6 R HA -0.166 4.174 4.340 0.000 0.000 0.417 6 R C 0.006 176.217 176.300 -0.147 0.000 1.358 6 R CA 0.221 56.272 56.100 -0.081 0.000 1.340 6 R CB -1.245 29.035 30.300 -0.033 0.000 3.720 6 R HN 0.930 nan 8.270 nan 0.000 0.490 7 C N 3.499 122.717 119.300 -0.136 0.000 2.727 7 C HA 0.192 4.653 4.460 0.000 0.000 0.401 7 C C 1.856 176.797 174.990 -0.083 0.000 1.294 7 C CA -0.338 58.565 59.018 -0.192 0.000 2.134 7 C CB -0.289 27.388 27.740 -0.104 0.000 2.724 7 C HN 0.575 nan 8.230 nan 0.000 0.677 8 F N 2.303 122.225 119.950 -0.046 0.000 2.050 8 F HA -0.021 4.507 4.527 0.000 0.000 0.284 8 F C 2.725 178.497 175.800 -0.047 0.000 1.194 8 F CA 1.169 59.141 58.000 -0.046 0.000 1.131 8 F CB -1.011 37.961 39.000 -0.046 0.000 1.009 8 F HN 0.746 nan 8.300 nan 0.000 0.487 9 S N 0.648 116.464 115.700 0.194 0.000 2.414 9 S HA -0.414 4.056 4.470 0.000 0.000 0.238 9 S C 2.108 176.718 174.600 0.018 0.000 1.055 9 S CA 1.775 60.008 58.200 0.056 0.000 1.174 9 S CB -1.708 61.489 63.200 -0.005 0.000 1.087 9 S HN 0.727 nan 8.310 nan 0.000 0.428 10 c N 1.670 120.268 118.600 -0.004 0.000 2.508 10 c HA 0.484 5.055 4.570 0.000 0.000 0.280 10 c C 2.471 176.561 174.090 0.000 0.000 1.262 10 c CA 0.850 57.170 56.329 -0.013 0.000 1.706 10 c CB -1.095 41.398 42.510 -0.028 0.000 2.078 10 c HN 1.220 nan 8.230 nan 0.000 0.480 11 G N 0.468 109.268 108.800 0.000 0.000 2.211 11 G HA2 -0.154 3.806 3.960 0.000 0.000 0.201 11 G HA3 -0.154 3.806 3.960 0.000 0.000 0.201 11 G C 0.141 175.036 174.900 -0.008 0.000 0.997 11 G CA 0.292 45.395 45.100 0.004 0.000 0.652 11 G HN 0.894 nan 8.290 nan 0.000 0.500 12 K N 1.426 121.817 120.400 -0.015 0.000 2.436 12 K HA 0.436 4.756 4.320 0.000 0.000 0.275 12 K C 1.147 177.734 176.600 -0.022 0.000 0.999 12 K CA -0.231 56.048 56.287 -0.013 0.000 0.980 12 K CB 0.569 33.063 32.500 -0.009 0.000 0.919 12 K HN 0.110 nan 8.250 nan 0.000 0.484 13 V N 3.845 123.751 119.914 -0.013 0.000 2.928 13 V HA -0.069 4.051 4.120 0.000 0.000 0.307 13 V C 0.779 176.861 176.094 -0.019 0.000 1.105 13 V CA 0.259 62.550 62.300 -0.015 0.000 1.223 13 V CB 1.042 32.864 31.823 -0.003 0.000 0.930 13 V HN 0.727 nan 8.190 nan 0.000 0.499 14 V N 2.265 122.161 119.914 -0.029 0.000 3.908 14 V HA 0.188 4.309 4.120 0.000 0.000 0.348 14 V C 1.524 177.609 176.094 -0.015 0.000 1.625 14 V CA 0.479 62.763 62.300 -0.026 0.000 1.399 14 V CB 0.212 31.992 31.823 -0.072 0.000 1.032 14 V HN 0.953 nan 8.190 nan 0.000 0.467 15 G N 1.267 110.059 108.800 -0.013 0.000 2.464 15 G HA2 -0.130 3.831 3.960 0.000 0.000 0.217 15 G HA3 -0.130 3.831 3.960 0.000 0.000 0.217 15 G C 0.976 175.910 174.900 0.057 0.000 1.138 15 G CA 1.310 46.406 45.100 -0.006 0.000 0.793 15 G HN 0.668 nan 8.290 nan 0.000 0.539 16 D N 1.277 121.718 120.400 0.069 0.000 2.149 16 D HA -0.010 4.631 4.640 0.000 0.000 0.206 16 D C 1.926 178.313 176.300 0.144 0.000 0.967 16 D CA 0.567 54.625 54.000 0.097 0.000 0.848 16 D CB -0.571 40.267 40.800 0.065 0.000 0.998 16 D HN 0.072 nan 8.370 nan 0.000 0.474 17 K N 0.270 120.747 120.400 0.129 0.000 2.448 17 K HA -0.146 4.174 4.320 0.000 0.000 0.200 17 K C 1.441 178.194 176.600 0.255 0.000 1.045 17 K CA 0.779 57.159 56.287 0.155 0.000 0.933 17 K CB -0.491 32.083 32.500 0.124 0.000 0.755 17 K HN 0.445 nan 8.250 nan 0.000 0.481 18 W N 1.696 123.036 121.300 0.066 0.000 2.282 18 W HA -0.311 4.349 4.660 0.000 0.000 0.325 18 W C 1.455 178.059 176.519 0.142 0.000 1.211 18 W CA 1.735 59.145 57.345 0.107 0.000 1.209 18 W CB -0.220 29.299 29.460 0.097 0.000 1.185 18 W HN 0.156 nan 8.180 nan 0.000 0.454 19 E N 0.395 120.666 120.200 0.117 0.000 2.114 19 E HA -0.254 4.096 4.350 0.000 0.000 0.199 19 E C 2.172 178.713 176.600 -0.099 0.000 1.008 19 E CA 2.049 58.403 56.400 -0.076 0.000 0.810 19 E CB -0.665 29.065 29.700 0.050 0.000 0.739 19 E HN 0.176 nan 8.360 nan 0.000 0.456 20 S N 0.710 116.409 115.700 -0.001 0.000 2.378 20 S HA -0.250 4.220 4.470 0.000 0.000 0.221 20 S C 1.816 176.391 174.600 -0.042 0.000 1.037 20 S CA 1.629 59.826 58.200 -0.005 0.000 1.069 20 S CB -0.715 62.514 63.200 0.048 0.000 1.006 20 S HN 0.420 nan 8.310 nan 0.000 0.423 21 Y N 1.625 121.849 120.300 -0.126 0.000 2.193 21 Y HA -0.200 4.350 4.550 0.000 0.000 0.285 21 Y C 2.119 177.841 175.900 -0.296 0.000 1.166 21 Y CA 1.408 59.410 58.100 -0.163 0.000 1.181 21 Y CB -0.372 38.026 38.460 -0.103 0.000 0.976 21 Y HN 0.179 nan 8.280 nan 0.000 0.520 22 L N 0.873 121.860 121.223 -0.393 0.000 2.156 22 L HA -0.144 4.196 4.340 0.000 0.000 0.208 22 L C 1.887 178.522 176.870 -0.393 0.000 1.095 22 L CA 1.675 56.179 54.840 -0.559 0.000 0.770 22 L CB -1.012 40.576 42.059 -0.786 0.000 0.914 22 L HN 0.251 nan 8.230 nan 0.000 0.439 23 N N -0.503 118.026 118.700 -0.285 0.000 2.171 23 N HA -0.060 4.681 4.740 0.000 0.000 0.184 23 N C 1.553 176.942 175.510 -0.202 0.000 1.021 23 N CA 0.943 53.876 53.050 -0.196 0.000 0.854 23 N CB -0.193 38.217 38.487 -0.128 0.000 0.994 23 N HN 0.315 nan 8.380 nan 0.000 0.426 24 L N 0.484 121.569 121.223 -0.231 0.000 2.721 24 L HA -0.074 4.266 4.340 0.000 0.000 0.241 24 L C 1.336 178.047 176.870 -0.266 0.000 1.168 24 L CA 0.319 55.030 54.840 -0.215 0.000 0.866 24 L CB -0.344 41.592 42.059 -0.206 0.000 0.996 24 L HN 0.240 nan 8.230 nan 0.000 0.451 25 L N -1.688 119.356 121.223 -0.298 0.000 2.783 25 L HA -0.006 4.334 4.340 0.000 0.000 0.174 25 L C 2.384 179.149 176.870 -0.176 0.000 1.235 25 L CA 0.351 55.027 54.840 -0.272 0.000 0.862 25 L CB -0.496 41.354 42.059 -0.349 0.000 1.249 25 L HN 0.130 nan 8.230 nan 0.000 0.518 26 Q N 0.655 120.358 119.800 -0.162 0.000 2.002 26 Q HA -0.220 4.120 4.340 0.000 0.000 0.204 26 Q C 1.764 177.707 176.000 -0.094 0.000 0.988 26 Q CA 1.956 57.691 55.803 -0.112 0.000 0.843 26 Q CB 0.114 28.792 28.738 -0.101 0.000 0.908 26 Q HN 0.416 nan 8.270 nan 0.000 0.420 27 E N 0.485 120.627 120.200 -0.096 0.000 1.987 27 E HA -0.140 4.210 4.350 0.000 0.000 0.198 27 E C 1.046 177.601 176.600 -0.075 0.000 0.968 27 E CA 1.058 57.412 56.400 -0.076 0.000 0.867 27 E CB -0.184 29.474 29.700 -0.071 0.000 0.819 27 E HN 0.349 nan 8.360 nan 0.000 0.516 28 D N 1.840 122.192 120.400 -0.080 0.000 2.489 28 D HA -0.027 4.613 4.640 0.000 0.000 0.265 28 D C -0.765 175.489 176.300 -0.078 0.000 1.305 28 D CA 0.419 54.376 54.000 -0.072 0.000 0.963 28 D CB -0.796 39.962 40.800 -0.070 0.000 0.984 28 D HN 0.158 nan 8.370 nan 0.000 0.492 29 E N 0.318 120.470 120.200 -0.081 0.000 0.980 29 E HA -0.210 4.140 4.350 0.000 0.000 0.327 29 E C -0.208 176.347 176.600 -0.076 0.000 0.537 29 E CA 0.369 56.722 56.400 -0.079 0.000 1.202 29 E CB -0.261 29.404 29.700 -0.059 0.000 0.593 29 E HN 0.465 nan 8.360 nan 0.000 0.345 30 L N 1.901 123.067 121.223 -0.096 0.000 2.250 30 L HA 0.425 4.765 4.340 0.000 0.000 0.252 30 L C -0.053 176.768 176.870 -0.082 0.000 1.054 30 L CA -1.226 53.565 54.840 -0.082 0.000 0.856 30 L CB 1.414 43.420 42.059 -0.089 0.000 1.443 30 L HN 0.328 nan 8.230 nan 0.000 0.427 31 D N -0.657 119.710 120.400 -0.056 0.000 2.217 31 D HA 0.193 4.833 4.640 0.000 0.000 0.243 31 D C 0.242 176.527 176.300 -0.025 0.000 1.054 31 D CA -0.447 53.531 54.000 -0.038 0.000 0.838 31 D CB 2.087 42.876 40.800 -0.018 0.000 1.162 31 D HN 0.423 nan 8.370 nan 0.000 0.472 32 E N 2.421 122.616 120.200 -0.008 0.000 2.223 32 E HA -0.283 4.067 4.350 0.000 0.000 0.249 32 E C 2.119 178.776 176.600 0.095 0.000 1.008 32 E CA 2.502 58.944 56.400 0.069 0.000 0.975 32 E CB -1.168 28.608 29.700 0.127 0.000 0.901 32 E HN 0.781 nan 8.360 nan 0.000 0.537 33 G N -0.541 108.308 108.800 0.082 0.000 2.805 33 G HA2 -0.431 3.529 3.960 0.000 0.000 0.227 33 G HA3 -0.431 3.529 3.960 0.000 0.000 0.227 33 G C 1.714 176.648 174.900 0.058 0.000 1.143 33 G CA 2.515 47.655 45.100 0.067 0.000 0.759 33 G HN 0.388 nan 8.290 nan 0.000 0.634 34 T N 1.597 116.171 114.554 0.034 0.000 2.643 34 T HA 0.086 4.436 4.350 0.000 0.000 0.264 34 T C 2.825 177.543 174.700 0.029 0.000 1.045 34 T CA 2.199 64.311 62.100 0.021 0.000 1.155 34 T CB -0.761 68.106 68.868 -0.000 0.000 0.863 34 T HN 0.580 nan 8.240 nan 0.000 0.420 35 A N 1.818 124.646 122.820 0.013 0.000 1.894 35 A HA -0.202 4.118 4.320 0.000 0.000 0.220 35 A C 2.293 179.940 177.584 0.104 0.000 1.237 35 A CA 1.961 54.001 52.037 0.005 0.000 0.660 35 A CB -1.305 17.627 19.000 -0.113 0.000 0.835 35 A HN 0.482 nan 8.150 nan 0.000 0.461 36 L N -0.845 120.489 121.223 0.185 0.000 1.933 36 L HA -0.260 4.080 4.340 0.000 0.000 0.220 36 L C 2.858 179.788 176.870 0.100 0.000 1.078 36 L CA 1.968 56.914 54.840 0.177 0.000 0.773 36 L CB -1.028 41.120 42.059 0.147 0.000 0.890 36 L HN 0.430 nan 8.230 nan 0.000 0.434 37 S N -0.738 115.006 115.700 0.074 0.000 2.409 37 S HA -0.336 4.135 4.470 0.000 0.000 0.237 37 S C 1.984 176.610 174.600 0.043 0.000 1.060 37 S CA 2.079 60.310 58.200 0.051 0.000 1.052 37 S CB -0.508 62.714 63.200 0.038 0.000 0.871 37 S HN 0.323 nan 8.310 nan 0.000 0.465 38 R N 0.677 121.203 120.500 0.043 0.000 2.092 38 R HA 0.068 4.408 4.340 0.000 0.000 0.231 38 R C 1.954 178.277 176.300 0.039 0.000 1.119 38 R CA 0.971 57.090 56.100 0.031 0.000 0.970 38 R CB -0.263 30.048 30.300 0.019 0.000 0.864 38 R HN 0.358 nan 8.270 nan 0.000 0.440 39 L N -0.843 120.416 121.223 0.060 0.000 2.376 39 L HA 0.113 4.453 4.340 0.000 0.000 0.219 39 L C 1.546 178.447 176.870 0.052 0.000 1.133 39 L CA 1.093 55.973 54.840 0.067 0.000 0.816 39 L CB 0.150 42.273 42.059 0.107 0.000 0.933 39 L HN 0.646 nan 8.230 nan 0.000 0.449 40 G N -0.874 107.954 108.800 0.047 0.000 2.253 40 G HA2 -0.217 3.744 3.960 0.000 0.000 0.209 40 G HA3 -0.217 3.744 3.960 0.000 0.000 0.209 40 G C 0.324 175.247 174.900 0.039 0.000 0.997 40 G CA -0.399 44.724 45.100 0.038 0.000 0.640 40 G HN 0.119 nan 8.290 nan 0.000 0.496 41 L N 1.881 123.131 121.223 0.045 0.000 2.617 41 L HA 0.228 4.568 4.340 0.000 0.000 0.282 41 L C 1.714 178.615 176.870 0.052 0.000 1.174 41 L CA 0.520 55.386 54.840 0.043 0.000 1.016 41 L CB 0.561 42.645 42.059 0.040 0.000 1.337 41 L HN 0.334 nan 8.230 nan 0.000 0.460 42 K N 4.472 124.903 120.400 0.052 0.000 2.056 42 K HA 0.045 4.365 4.320 0.000 0.000 0.205 42 K C 0.829 177.483 176.600 0.089 0.000 1.035 42 K CA 0.103 56.426 56.287 0.059 0.000 0.955 42 K CB 0.330 32.860 32.500 0.050 0.000 0.769 42 K HN 0.557 nan 8.250 nan 0.000 0.447 43 R N 1.146 121.713 120.500 0.111 0.000 2.357 43 R HA 0.058 4.398 4.340 0.000 0.000 0.296 43 R C 1.153 177.613 176.300 0.267 0.000 1.052 43 R CA -0.367 55.862 56.100 0.215 0.000 0.988 43 R CB -0.020 30.382 30.300 0.169 0.000 1.025 43 R HN 0.381 nan 8.270 nan 0.000 0.469 44 Y N 0.639 120.947 120.300 0.013 0.000 2.173 44 Y HA -0.372 4.178 4.550 0.000 0.000 0.282 44 Y C 2.217 178.124 175.900 0.012 0.000 1.192 44 Y CA 0.896 59.005 58.100 0.014 0.000 1.176 44 Y CB -1.268 37.203 38.460 0.018 0.000 0.969 44 Y HN 0.724 nan 8.280 nan 0.000 0.519 45 C N 1.773 120.961 119.300 -0.186 0.000 2.359 45 C HA -0.298 4.162 4.460 0.000 0.000 0.279 45 C C 2.469 177.419 174.990 -0.067 0.000 1.191 45 C CA 0.730 59.629 59.018 -0.199 0.000 1.764 45 C CB -1.839 25.759 27.740 -0.237 0.000 2.026 45 C HN 0.771 nan 8.230 nan 0.000 0.442 46 c N 0.609 119.181 118.600 -0.045 0.000 2.578 46 c HA 0.353 4.924 4.570 0.000 0.000 0.285 46 c C 2.430 176.505 174.090 -0.025 0.000 1.297 46 c CA -0.092 56.207 56.329 -0.049 0.000 1.690 46 c CB -2.232 40.253 42.510 -0.042 0.000 1.773 46 c HN 0.724 nan 8.230 nan 0.000 0.594 47 R N 1.959 122.470 120.500 0.017 0.000 2.039 47 R HA -0.007 4.333 4.340 0.000 0.000 0.218 47 R C 2.579 178.888 176.300 0.015 0.000 1.220 47 R CA 1.007 57.130 56.100 0.038 0.000 0.993 47 R CB -0.192 30.170 30.300 0.103 0.000 0.881 47 R HN 0.472 nan 8.270 nan 0.000 0.450 48 R N 0.478 121.006 120.500 0.047 0.000 2.178 48 R HA -0.226 4.114 4.340 0.000 0.000 0.257 48 R C 1.859 178.153 176.300 -0.010 0.000 1.163 48 R CA 2.111 58.235 56.100 0.039 0.000 0.981 48 R CB -1.100 29.241 30.300 0.067 0.000 0.878 48 R HN 0.207 nan 8.270 nan 0.000 0.454 49 M N 0.400 119.964 119.600 -0.059 0.000 2.151 49 M HA -0.162 4.318 4.480 0.000 0.000 0.256 49 M C 1.840 178.077 176.300 -0.105 0.000 1.072 49 M CA 1.799 57.014 55.300 -0.141 0.000 1.090 49 M CB -0.277 32.197 32.600 -0.210 0.000 1.294 49 M HN 0.258 nan 8.290 nan 0.000 0.415 50 I N -0.988 119.522 120.570 -0.100 0.000 2.277 50 I HA -0.169 4.001 4.170 0.000 0.000 0.243 50 I C 2.232 178.272 176.117 -0.128 0.000 1.094 50 I CA 0.857 62.087 61.300 -0.116 0.000 1.393 50 I CB -1.643 36.202 38.000 -0.258 0.000 1.078 50 I HN 0.325 nan 8.210 nan 0.000 0.417 51 L N 0.677 121.824 121.223 -0.126 0.000 2.351 51 L HA -0.198 4.142 4.340 0.000 0.000 0.220 51 L C 1.971 178.864 176.870 0.039 0.000 1.127 51 L CA 1.981 56.803 54.840 -0.030 0.000 0.786 51 L CB -0.890 41.186 42.059 0.028 0.000 0.914 51 L HN 0.207 nan 8.230 nan 0.000 0.443 52 T N -2.846 111.729 114.554 0.035 0.000 3.038 52 T HA 0.030 4.380 4.350 0.000 0.000 0.244 52 T C 0.548 175.286 174.700 0.064 0.000 1.016 52 T CA 0.009 62.142 62.100 0.055 0.000 1.098 52 T CB -0.344 68.556 68.868 0.054 0.000 0.954 52 T HN 0.487 nan 8.240 nan 0.000 0.469 53 H N 2.287 121.324 119.070 -0.055 0.000 3.195 53 H HA 0.057 4.614 4.556 0.000 0.000 0.302 53 H C -1.025 174.251 175.328 -0.086 0.000 0.950 53 H CA 0.173 56.147 56.048 -0.123 0.000 1.398 53 H CB 0.231 29.815 29.762 -0.296 0.000 1.377 53 H HN -0.002 nan 8.280 nan 0.000 0.572 54 V N 6.350 126.136 119.914 -0.214 0.000 2.318 54 V HA -0.064 4.057 4.120 0.000 0.000 0.271 54 V C 0.429 176.271 176.094 -0.419 0.000 1.030 54 V CA -0.476 61.649 62.300 -0.292 0.000 0.844 54 V CB 0.953 32.736 31.823 -0.067 0.000 1.015 54 V HN 0.807 nan 8.190 nan 0.000 0.460 55 D N 4.261 124.242 120.400 -0.699 0.000 2.817 55 D HA 0.042 4.682 4.640 0.000 0.000 0.226 55 D C 1.466 177.728 176.300 -0.063 0.000 1.080 55 D CA 0.401 54.208 54.000 -0.321 0.000 1.114 55 D CB -0.084 40.593 40.800 -0.204 0.000 1.159 55 D HN 0.550 nan 8.370 nan 0.000 0.449 56 L N 0.520 121.709 121.223 -0.057 0.000 2.051 56 L HA -0.248 4.092 4.340 0.000 0.000 0.214 56 L C 2.470 179.184 176.870 -0.261 0.000 1.076 56 L CA 0.905 55.590 54.840 -0.259 0.000 0.758 56 L CB -0.581 41.265 42.059 -0.355 0.000 0.890 56 L HN 0.411 nan 8.230 nan 0.000 0.433 57 I N 0.073 120.758 120.570 0.191 0.000 2.182 57 I HA -0.394 3.776 4.170 0.000 0.000 0.248 57 I C 2.603 178.844 176.117 0.206 0.000 1.073 57 I CA 1.638 63.193 61.300 0.425 0.000 1.335 57 I CB -0.102 38.067 38.000 0.282 0.000 1.031 57 I HN 0.357 nan 8.210 nan 0.000 0.420 58 E N 1.033 121.286 120.200 0.088 0.000 2.130 58 E HA -0.257 4.094 4.350 0.000 0.000 0.196 58 E C 2.072 178.674 176.600 0.004 0.000 0.998 58 E CA 1.489 57.925 56.400 0.060 0.000 0.806 58 E CB -0.166 29.568 29.700 0.057 0.000 0.738 58 E HN 0.662 nan 8.360 nan 0.000 0.459 59 K N -0.822 119.522 120.400 -0.093 0.000 2.262 59 K HA 0.030 4.350 4.320 0.000 0.000 0.200 59 K C 2.034 178.600 176.600 -0.057 0.000 1.049 59 K CA 0.211 56.410 56.287 -0.148 0.000 0.979 59 K CB -0.037 32.323 32.500 -0.233 0.000 0.773 59 K HN 0.012 nan 8.250 nan 0.000 0.474 60 F N 1.801 121.821 119.950 0.116 0.000 2.113 60 F HA -0.090 4.437 4.527 0.000 0.000 0.297 60 F C 2.065 177.999 175.800 0.223 0.000 1.103 60 F CA 0.941 59.081 58.000 0.234 0.000 1.248 60 F CB -0.781 38.309 39.000 0.151 0.000 0.999 60 F HN -0.132 nan 8.300 nan 0.000 0.475 61 L N -0.519 120.888 121.223 0.306 0.000 2.127 61 L HA -0.197 4.143 4.340 0.000 0.000 0.211 61 L C 2.274 179.209 176.870 0.108 0.000 1.089 61 L CA 1.129 56.080 54.840 0.185 0.000 0.757 61 L CB -0.577 41.559 42.059 0.128 0.000 0.899 61 L HN 0.011 nan 8.230 nan 0.000 0.434 62 R N -1.227 119.280 120.500 0.012 0.000 2.369 62 R HA -0.107 4.234 4.340 0.000 0.000 0.200 62 R C 1.158 177.341 176.300 -0.195 0.000 1.046 62 R CA 0.361 56.398 56.100 -0.105 0.000 1.057 62 R CB 0.009 30.200 30.300 -0.181 0.000 0.888 62 R HN 0.314 nan 8.270 nan 0.000 0.474 63 Y N -1.271 119.072 120.300 0.072 0.000 2.993 63 Y HA -0.010 4.540 4.550 0.000 0.000 0.218 63 Y C 1.836 177.763 175.900 0.045 0.000 0.928 63 Y CA 1.122 59.260 58.100 0.063 0.000 0.974 63 Y CB 0.026 38.535 38.460 0.082 0.000 1.080 63 Y HN 0.061 nan 8.280 nan 0.000 0.464 64 N N -1.823 117.025 118.700 0.246 0.000 2.930 64 N HA 0.168 4.908 4.740 0.000 0.000 0.304 64 N C -2.421 173.144 175.510 0.091 0.000 1.223 64 N CA -0.049 53.081 53.050 0.132 0.000 1.498 64 N CB -0.650 37.908 38.487 0.118 0.000 0.848 64 N HN 0.295 nan 8.380 nan 0.000 1.273 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.127 63.100 0.046 0.000 0.000 65 P CB 0.000 31.719 31.700 0.032 0.000 0.000