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 3i4m_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 0.000 176.435 176.300 0.225 0.000 1.140 1 M CA 0.000 55.511 55.300 0.352 0.000 0.988 1 M CB 0.000 32.788 32.600 0.313 0.000 1.302 2 I N 0.814 121.488 120.570 0.174 0.000 8.627 2 I HA -0.205 3.965 4.170 0.000 0.000 0.126 2 I C -0.043 175.826 176.117 -0.414 0.000 1.766 2 I CA 0.803 62.080 61.300 -0.040 0.000 2.166 2 I CB -0.538 37.437 38.000 -0.042 0.000 3.699 2 I HN 0.212 nan 8.210 nan 0.000 0.207 3 V N 7.799 127.379 119.914 -0.557 0.000 3.230 3 V HA 0.037 4.157 4.120 0.000 0.000 0.302 3 V C -1.956 173.811 176.094 -0.545 0.000 1.158 3 V CA -0.484 61.340 62.300 -0.793 0.000 1.279 3 V CB -0.039 31.519 31.823 -0.441 0.000 0.983 3 V HN 0.673 nan 8.190 nan 0.000 0.506 4 P HA 0.355 nan 4.420 nan 0.000 0.294 4 P C -0.639 176.581 177.300 -0.134 0.000 1.389 4 P CA -0.452 62.499 63.100 -0.247 0.000 0.875 4 P CB 0.969 32.497 31.700 -0.286 0.000 1.018 5 V N 5.664 125.538 119.914 -0.066 0.000 2.584 5 V HA -0.044 4.076 4.120 0.000 0.000 0.303 5 V C 0.886 176.978 176.094 -0.004 0.000 1.035 5 V CA 0.097 62.380 62.300 -0.028 0.000 1.172 5 V CB -1.153 30.665 31.823 -0.008 0.000 0.896 5 V HN 0.710 nan 8.190 nan 0.000 0.486 6 R N 1.557 122.046 120.500 -0.018 0.000 1.466 6 R HA -0.183 4.157 4.340 0.000 0.000 0.485 6 R C -0.177 176.100 176.300 -0.039 0.000 1.341 6 R CA 0.268 56.362 56.100 -0.011 0.000 1.448 6 R CB -1.040 29.274 30.300 0.024 0.000 3.640 6 R HN 0.823 nan 8.270 nan 0.000 0.528 7 C N 3.204 122.471 119.300 -0.056 0.000 2.415 7 C HA 0.365 4.825 4.460 0.000 0.000 0.369 7 C C 2.013 177.029 174.990 0.044 0.000 1.279 7 C CA -0.578 58.365 59.018 -0.126 0.000 1.886 7 C CB -0.895 26.777 27.740 -0.113 0.000 2.468 7 C HN 0.610 nan 8.230 nan 0.000 0.553 8 F N 3.215 123.137 119.950 -0.046 0.000 2.043 8 F HA -0.202 4.325 4.527 0.000 0.000 0.297 8 F C 2.608 178.380 175.800 -0.046 0.000 1.121 8 F CA 1.508 59.482 58.000 -0.044 0.000 1.199 8 F CB -0.714 38.262 39.000 -0.040 0.000 0.968 8 F HN 0.686 nan 8.300 nan 0.000 0.478 9 S N 0.473 116.252 115.700 0.133 0.000 2.444 9 S HA -0.308 4.163 4.470 0.000 0.000 0.225 9 S C 2.069 176.672 174.600 0.006 0.000 1.042 9 S CA 1.841 60.059 58.200 0.030 0.000 1.132 9 S CB -1.006 62.163 63.200 -0.052 0.000 1.099 9 S HN 0.669 nan 8.310 nan 0.000 0.417 10 C N -0.449 118.839 119.300 -0.020 0.000 2.558 10 C HA 0.690 5.150 4.460 0.000 0.000 0.288 10 C C 2.144 177.133 174.990 -0.002 0.000 1.338 10 C CA 0.264 59.270 59.018 -0.019 0.000 1.760 10 C CB -0.433 27.284 27.740 -0.039 0.000 2.159 10 C HN 0.808 nan 8.230 nan 0.000 0.518 11 G N 0.755 109.558 108.800 0.005 0.000 2.339 11 G HA2 -0.207 3.753 3.960 0.000 0.000 0.209 11 G HA3 -0.207 3.753 3.960 0.000 0.000 0.209 11 G C 0.208 175.108 174.900 0.000 0.000 1.015 11 G CA 0.149 45.257 45.100 0.014 0.000 0.635 11 G HN 0.750 nan 8.290 nan 0.000 0.499 12 K N 2.128 122.522 120.400 -0.010 0.000 2.434 12 K HA 0.211 4.531 4.320 0.000 0.000 0.266 12 K C 1.155 177.748 176.600 -0.012 0.000 1.096 12 K CA 0.308 56.589 56.287 -0.010 0.000 1.182 12 K CB 0.025 32.516 32.500 -0.014 0.000 0.813 12 K HN 0.393 nan 8.250 nan 0.000 0.490 13 V N 4.527 124.439 119.914 -0.003 0.000 2.992 13 V HA -0.156 3.964 4.120 0.000 0.000 0.294 13 V C 1.081 177.171 176.094 -0.005 0.000 1.254 13 V CA 0.532 62.832 62.300 -0.001 0.000 1.359 13 V CB 0.769 32.597 31.823 0.008 0.000 0.914 13 V HN 0.745 nan 8.190 nan 0.000 0.519 14 V N 2.201 122.110 119.914 -0.009 0.000 3.777 14 V HA 0.184 4.304 4.120 0.000 0.000 0.285 14 V C 1.651 177.754 176.094 0.013 0.000 1.668 14 V CA 0.545 62.841 62.300 -0.006 0.000 1.178 14 V CB 0.346 32.137 31.823 -0.055 0.000 0.962 14 V HN 0.977 nan 8.190 nan 0.000 0.411 15 G N 1.250 110.056 108.800 0.010 0.000 2.448 15 G HA2 -0.152 3.808 3.960 0.000 0.000 0.218 15 G HA3 -0.152 3.808 3.960 0.000 0.000 0.218 15 G C 1.092 176.038 174.900 0.076 0.000 1.135 15 G CA 1.265 46.374 45.100 0.016 0.000 0.784 15 G HN 0.649 nan 8.290 nan 0.000 0.543 16 D N 1.458 121.906 120.400 0.080 0.000 2.146 16 D HA -0.035 4.605 4.640 0.000 0.000 0.209 16 D C 1.900 178.285 176.300 0.143 0.000 0.973 16 D CA 0.658 54.718 54.000 0.100 0.000 0.860 16 D CB -0.776 40.064 40.800 0.066 0.000 1.015 16 D HN 0.066 nan 8.370 nan 0.000 0.465 17 K N 0.443 120.916 120.400 0.121 0.000 2.455 17 K HA -0.154 4.166 4.320 0.000 0.000 0.200 17 K C 1.553 178.285 176.600 0.219 0.000 1.045 17 K CA 0.845 57.212 56.287 0.134 0.000 0.932 17 K CB -0.595 31.963 32.500 0.098 0.000 0.754 17 K HN 0.461 nan 8.250 nan 0.000 0.486 18 W N 1.547 122.882 121.300 0.059 0.000 2.322 18 W HA -0.314 4.346 4.660 0.000 0.000 0.326 18 W C 1.406 178.008 176.519 0.139 0.000 1.224 18 W CA 1.778 59.185 57.345 0.104 0.000 1.257 18 W CB -0.301 29.219 29.460 0.100 0.000 1.174 18 W HN 0.164 nan 8.180 nan 0.000 0.460 19 E N 0.295 120.551 120.200 0.092 0.000 2.114 19 E HA -0.241 4.109 4.350 0.000 0.000 0.199 19 E C 2.234 178.761 176.600 -0.121 0.000 1.008 19 E CA 2.355 58.694 56.400 -0.102 0.000 0.810 19 E CB -0.468 29.263 29.700 0.051 0.000 0.739 19 E HN 0.146 nan 8.360 nan 0.000 0.456 20 S N 0.007 115.694 115.700 -0.021 0.000 2.370 20 S HA -0.210 4.260 4.470 0.000 0.000 0.226 20 S C 1.632 176.207 174.600 -0.041 0.000 1.033 20 S CA 1.287 59.477 58.200 -0.017 0.000 1.011 20 S CB -0.393 62.826 63.200 0.031 0.000 0.852 20 S HN 0.372 nan 8.310 nan 0.000 0.457 21 Y N 2.281 122.477 120.300 -0.174 0.000 2.070 21 Y HA -0.141 4.409 4.550 0.000 0.000 0.279 21 Y C 1.937 177.665 175.900 -0.287 0.000 1.134 21 Y CA 1.251 59.229 58.100 -0.202 0.000 1.113 21 Y CB -0.840 37.502 38.460 -0.197 0.000 0.981 21 Y HN 0.062 nan 8.280 nan 0.000 0.487 22 L N 1.124 122.034 121.223 -0.523 0.000 2.197 22 L HA -0.284 4.056 4.340 0.000 0.000 0.215 22 L C 2.009 178.643 176.870 -0.393 0.000 1.095 22 L CA 2.065 56.557 54.840 -0.579 0.000 0.764 22 L CB -1.256 40.441 42.059 -0.603 0.000 0.897 22 L HN 0.371 nan 8.230 nan 0.000 0.436 23 N N -1.031 117.493 118.700 -0.294 0.000 2.220 23 N HA -0.005 4.735 4.740 0.000 0.000 0.182 23 N C 1.354 176.750 175.510 -0.190 0.000 1.023 23 N CA 0.427 53.360 53.050 -0.195 0.000 0.856 23 N CB -0.028 38.381 38.487 -0.129 0.000 0.997 23 N HN 0.204 nan 8.380 nan 0.000 0.429 24 L N 0.866 121.970 121.223 -0.198 0.000 2.834 24 L HA -0.027 4.313 4.340 0.000 0.000 0.252 24 L C 0.761 177.497 176.870 -0.223 0.000 1.152 24 L CA 0.401 55.142 54.840 -0.165 0.000 0.898 24 L CB -0.484 41.505 42.059 -0.116 0.000 1.078 24 L HN 0.315 nan 8.230 nan 0.000 0.439 25 L N -2.106 118.952 121.223 -0.275 0.000 3.112 25 L HA 0.027 4.367 4.340 0.000 0.000 0.166 25 L C 2.144 178.901 176.870 -0.187 0.000 1.170 25 L CA 0.129 54.805 54.840 -0.273 0.000 0.854 25 L CB -0.401 41.403 42.059 -0.424 0.000 1.424 25 L HN 0.007 nan 8.230 nan 0.000 0.542 26 Q N 0.548 120.236 119.800 -0.186 0.000 2.124 26 Q HA -0.185 4.156 4.340 0.000 0.000 0.202 26 Q C 1.650 177.590 176.000 -0.101 0.000 0.977 26 Q CA 1.802 57.529 55.803 -0.128 0.000 0.850 26 Q CB 0.352 29.020 28.738 -0.116 0.000 0.901 26 Q HN 0.418 nan 8.270 nan 0.000 0.429 27 E N 0.000 120.137 120.200 -0.106 0.000 2.066 27 E HA -0.074 4.276 4.350 0.000 0.000 0.207 27 E C 1.454 178.009 176.600 -0.074 0.000 0.937 27 E CA 0.677 57.030 56.400 -0.080 0.000 0.906 27 E CB -0.022 29.634 29.700 -0.073 0.000 0.986 27 E HN 0.290 nan 8.360 nan 0.000 0.490 28 D N 1.306 121.660 120.400 -0.077 0.000 2.362 28 D HA -0.127 4.513 4.640 0.000 0.000 0.215 28 D C -0.581 175.679 176.300 -0.068 0.000 0.978 28 D CA 0.784 54.745 54.000 -0.065 0.000 0.921 28 D CB -0.247 40.514 40.800 -0.065 0.000 0.895 28 D HN 0.208 nan 8.370 nan 0.000 0.494 29 E N -0.498 119.651 120.200 -0.084 0.000 2.596 29 E HA -0.223 4.127 4.350 0.000 0.000 0.154 29 E C -0.477 176.080 176.600 -0.071 0.000 1.849 29 E CA -0.008 56.344 56.400 -0.080 0.000 0.629 29 E CB -0.830 28.834 29.700 -0.060 0.000 1.066 29 E HN 0.424 nan 8.360 nan 0.000 0.334 30 L N 1.235 122.405 121.223 -0.088 0.000 2.216 30 L HA 0.455 4.795 4.340 0.000 0.000 0.260 30 L C 0.081 176.911 176.870 -0.067 0.000 1.036 30 L CA -1.032 53.768 54.840 -0.066 0.000 0.914 30 L CB 1.126 43.149 42.059 -0.061 0.000 1.501 30 L HN 0.276 nan 8.230 nan 0.000 0.485 31 D N -0.879 119.499 120.400 -0.037 0.000 2.217 31 D HA 0.168 4.808 4.640 0.000 0.000 0.243 31 D C 0.256 176.563 176.300 0.011 0.000 1.054 31 D CA -0.440 53.549 54.000 -0.019 0.000 0.838 31 D CB 1.973 42.770 40.800 -0.005 0.000 1.162 31 D HN 0.385 nan 8.370 nan 0.000 0.472 32 E N 2.318 122.539 120.200 0.035 0.000 2.160 32 E HA -0.256 4.094 4.350 0.000 0.000 0.237 32 E C 2.154 178.844 176.600 0.149 0.000 1.069 32 E CA 2.518 59.011 56.400 0.156 0.000 0.950 32 E CB -1.004 28.805 29.700 0.182 0.000 0.832 32 E HN 0.790 nan 8.360 nan 0.000 0.496 33 G N -0.615 108.239 108.800 0.090 0.000 2.728 33 G HA2 -0.405 3.555 3.960 0.000 0.000 0.224 33 G HA3 -0.405 3.555 3.960 0.000 0.000 0.224 33 G C 1.684 176.620 174.900 0.061 0.000 1.139 33 G CA 2.193 47.331 45.100 0.064 0.000 0.761 33 G HN 0.384 nan 8.290 nan 0.000 0.621 34 T N 1.115 115.701 114.554 0.052 0.000 2.901 34 T HA 0.311 4.661 4.350 0.000 0.000 0.252 34 T C 2.817 177.554 174.700 0.062 0.000 1.035 34 T CA 1.312 63.438 62.100 0.042 0.000 1.142 34 T CB -0.505 68.376 68.868 0.021 0.000 0.869 34 T HN 0.483 nan 8.240 nan 0.000 0.442 35 A N 2.338 125.203 122.820 0.074 0.000 1.882 35 A HA -0.208 4.112 4.320 0.000 0.000 0.220 35 A C 2.265 179.950 177.584 0.168 0.000 1.253 35 A CA 1.964 54.062 52.037 0.102 0.000 0.664 35 A CB -1.324 17.736 19.000 0.100 0.000 0.838 35 A HN 0.484 nan 8.150 nan 0.000 0.460 36 L N -1.009 120.337 121.223 0.205 0.000 1.971 36 L HA -0.228 4.112 4.340 0.000 0.000 0.215 36 L C 2.852 179.766 176.870 0.073 0.000 1.072 36 L CA 1.846 56.757 54.840 0.118 0.000 0.758 36 L CB -0.981 41.114 42.059 0.061 0.000 0.889 36 L HN 0.394 nan 8.230 nan 0.000 0.433 37 S N -0.626 115.110 115.700 0.061 0.000 2.407 37 S HA -0.285 4.185 4.470 0.000 0.000 0.235 37 S C 2.038 176.662 174.600 0.040 0.000 1.036 37 S CA 1.839 60.065 58.200 0.043 0.000 1.013 37 S CB -0.359 62.862 63.200 0.035 0.000 0.820 37 S HN 0.309 nan 8.310 nan 0.000 0.476 38 R N 0.711 121.239 120.500 0.046 0.000 2.073 38 R HA -0.008 4.333 4.340 0.000 0.000 0.234 38 R C 1.187 177.511 176.300 0.039 0.000 1.134 38 R CA 1.229 57.351 56.100 0.037 0.000 0.952 38 R CB -0.301 30.019 30.300 0.034 0.000 0.850 38 R HN 0.262 nan 8.270 nan 0.000 0.433 39 L N 0.213 121.469 121.223 0.054 0.000 2.645 39 L HA 0.308 4.648 4.340 0.000 0.000 0.235 39 L C 1.248 178.140 176.870 0.037 0.000 1.150 39 L CA 1.106 55.977 54.840 0.050 0.000 0.911 39 L CB 0.256 42.358 42.059 0.072 0.000 1.077 39 L HN 0.556 nan 8.230 nan 0.000 0.438 40 G N -0.850 107.969 108.800 0.032 0.000 2.176 40 G HA2 -0.261 3.699 3.960 0.000 0.000 0.253 40 G HA3 -0.261 3.699 3.960 0.000 0.000 0.253 40 G C 0.372 175.285 174.900 0.022 0.000 0.979 40 G CA -0.194 44.921 45.100 0.025 0.000 0.641 40 G HN 0.251 nan 8.290 nan 0.000 0.530 41 L N 1.356 122.593 121.223 0.023 0.000 2.448 41 L HA 0.247 4.587 4.340 0.000 0.000 0.278 41 L C 1.684 178.571 176.870 0.029 0.000 1.201 41 L CA -0.100 54.749 54.840 0.017 0.000 1.036 41 L CB 0.508 42.569 42.059 0.005 0.000 1.325 41 L HN 0.228 nan 8.230 nan 0.000 0.441 42 K N 3.633 124.052 120.400 0.031 0.000 2.011 42 K HA 0.015 4.335 4.320 0.000 0.000 0.216 42 K C 0.921 177.566 176.600 0.075 0.000 1.026 42 K CA 0.098 56.412 56.287 0.044 0.000 0.987 42 K CB 0.161 32.684 32.500 0.038 0.000 0.907 42 K HN 0.500 nan 8.250 nan 0.000 0.448 43 R N 1.644 122.198 120.500 0.089 0.000 2.679 43 R HA -0.090 4.250 4.340 0.000 0.000 0.268 43 R C 1.375 177.792 176.300 0.194 0.000 1.044 43 R CA 0.391 56.601 56.100 0.183 0.000 1.105 43 R CB -0.499 29.868 30.300 0.113 0.000 0.989 43 R HN 0.652 nan 8.270 nan 0.000 0.447 44 Y N 0.487 120.782 120.300 -0.009 0.000 2.228 44 Y HA -0.326 4.224 4.550 0.000 0.000 0.285 44 Y C 2.402 178.288 175.900 -0.023 0.000 1.178 44 Y CA 0.832 58.924 58.100 -0.014 0.000 1.202 44 Y CB -1.255 37.202 38.460 -0.007 0.000 0.974 44 Y HN 0.697 nan 8.280 nan 0.000 0.527 45 C N 0.626 119.773 119.300 -0.256 0.000 2.376 45 C HA -0.288 4.172 4.460 0.000 0.000 0.275 45 C C 2.629 177.550 174.990 -0.115 0.000 1.200 45 C CA 0.629 59.514 59.018 -0.221 0.000 1.756 45 C CB -1.822 25.770 27.740 -0.246 0.000 2.050 45 C HN 0.779 nan 8.230 nan 0.000 0.460 46 C N 0.483 119.733 119.300 -0.082 0.000 2.476 46 C HA 0.026 4.486 4.460 0.000 0.000 0.278 46 C C 2.990 177.942 174.990 -0.063 0.000 1.274 46 C CA 0.873 59.845 59.018 -0.077 0.000 1.713 46 C CB -1.431 26.280 27.740 -0.047 0.000 2.039 46 C HN 0.621 nan 8.230 nan 0.000 0.484 47 R N 1.643 122.137 120.500 -0.010 0.000 2.122 47 R HA -0.249 4.091 4.340 0.000 0.000 0.236 47 R C 2.411 178.699 176.300 -0.020 0.000 1.129 47 R CA 2.527 58.629 56.100 0.003 0.000 0.925 47 R CB -0.452 29.887 30.300 0.067 0.000 0.850 47 R HN 0.630 nan 8.270 nan 0.000 0.431 48 R N 0.443 120.950 120.500 0.011 0.000 2.139 48 R HA -0.170 4.170 4.340 0.000 0.000 0.243 48 R C 1.957 178.223 176.300 -0.057 0.000 1.145 48 R CA 1.870 57.970 56.100 0.000 0.000 0.976 48 R CB -0.798 29.522 30.300 0.033 0.000 0.866 48 R HN 0.151 nan 8.270 nan 0.000 0.449 49 M N 0.484 120.011 119.600 -0.121 0.000 2.082 49 M HA -0.101 4.379 4.480 0.000 0.000 0.258 49 M C 1.816 178.038 176.300 -0.131 0.000 1.071 49 M CA 1.735 56.906 55.300 -0.214 0.000 1.103 49 M CB -0.262 32.166 32.600 -0.286 0.000 1.307 49 M HN 0.226 nan 8.290 nan 0.000 0.409 50 I N -0.563 119.943 120.570 -0.105 0.000 2.162 50 I HA -0.202 3.969 4.170 0.000 0.000 0.238 50 I C 2.327 178.402 176.117 -0.071 0.000 1.076 50 I CA 1.002 62.260 61.300 -0.070 0.000 1.353 50 I CB -1.655 36.226 38.000 -0.199 0.000 1.063 50 I HN 0.359 nan 8.210 nan 0.000 0.408 51 L N 0.700 121.837 121.223 -0.142 0.000 2.197 51 L HA -0.240 4.101 4.340 0.000 0.000 0.215 51 L C 2.094 178.986 176.870 0.038 0.000 1.095 51 L CA 2.127 56.929 54.840 -0.063 0.000 0.764 51 L CB -0.952 41.095 42.059 -0.021 0.000 0.897 51 L HN 0.210 nan 8.230 nan 0.000 0.436 52 T N -2.380 112.197 114.554 0.039 0.000 3.034 52 T HA 0.013 4.363 4.350 0.000 0.000 0.248 52 T C 0.665 175.422 174.700 0.095 0.000 1.040 52 T CA 0.057 62.194 62.100 0.061 0.000 1.107 52 T CB -0.373 68.520 68.868 0.041 0.000 0.932 52 T HN 0.529 nan 8.240 nan 0.000 0.474 53 H N 1.502 120.564 119.070 -0.012 0.000 3.092 53 H HA 0.122 4.678 4.556 0.000 0.000 0.332 53 H C -1.090 174.240 175.328 0.003 0.000 1.029 53 H CA 0.323 56.339 56.048 -0.053 0.000 1.376 53 H CB 0.384 30.033 29.762 -0.188 0.000 1.329 53 H HN -0.022 nan 8.280 nan 0.000 0.598 54 V N 5.692 125.375 119.914 -0.386 0.000 2.325 54 V HA -0.044 4.076 4.120 0.000 0.000 0.280 54 V C 0.107 175.824 176.094 -0.629 0.000 1.016 54 V CA -0.571 61.498 62.300 -0.384 0.000 0.818 54 V CB 1.100 32.868 31.823 -0.092 0.000 1.019 54 V HN 0.808 nan 8.190 nan 0.000 0.434 55 D N 3.851 123.791 120.400 -0.766 0.000 2.911 55 D HA 0.076 4.716 4.640 0.000 0.000 0.233 55 D C 1.530 177.782 176.300 -0.079 0.000 1.134 55 D CA 0.406 54.169 54.000 -0.394 0.000 1.011 55 D CB -0.083 40.634 40.800 -0.138 0.000 1.174 55 D HN 0.557 nan 8.370 nan 0.000 0.440 56 L N 0.396 121.582 121.223 -0.061 0.000 2.064 56 L HA -0.268 4.072 4.340 0.000 0.000 0.216 56 L C 2.458 179.237 176.870 -0.151 0.000 1.077 56 L CA 0.924 55.656 54.840 -0.181 0.000 0.766 56 L CB -0.573 41.370 42.059 -0.193 0.000 0.890 56 L HN 0.432 nan 8.230 nan 0.000 0.435 57 I N -0.090 120.645 120.570 0.275 0.000 2.210 57 I HA -0.459 3.712 4.170 0.000 0.000 0.249 57 I C 2.580 178.853 176.117 0.259 0.000 1.047 57 I CA 1.749 63.330 61.300 0.468 0.000 1.323 57 I CB -0.076 38.081 38.000 0.262 0.000 1.017 57 I HN 0.401 nan 8.210 nan 0.000 0.427 58 E N 1.199 121.465 120.200 0.111 0.000 2.021 58 E HA -0.283 4.067 4.350 0.000 0.000 0.200 58 E C 2.090 178.703 176.600 0.022 0.000 1.015 58 E CA 1.914 58.358 56.400 0.073 0.000 0.824 58 E CB -0.489 29.241 29.700 0.051 0.000 0.762 58 E HN 0.633 nan 8.360 nan 0.000 0.454 59 K N -0.052 120.289 120.400 -0.099 0.000 2.160 59 K HA -0.161 4.159 4.320 0.000 0.000 0.206 59 K C 2.186 178.768 176.600 -0.030 0.000 1.047 59 K CA 1.410 57.602 56.287 -0.158 0.000 0.930 59 K CB -0.341 31.989 32.500 -0.283 0.000 0.720 59 K HN 0.040 nan 8.250 nan 0.000 0.450 60 F N 0.994 121.058 119.950 0.191 0.000 2.098 60 F HA -0.058 4.470 4.527 0.000 0.000 0.294 60 F C 2.051 178.038 175.800 0.310 0.000 1.107 60 F CA 0.809 58.985 58.000 0.293 0.000 1.234 60 F CB -0.787 38.297 39.000 0.140 0.000 1.002 60 F HN -0.130 nan 8.300 nan 0.000 0.472 61 L N -0.268 121.172 121.223 0.362 0.000 2.351 61 L HA -0.189 4.151 4.340 0.000 0.000 0.220 61 L C 1.850 178.815 176.870 0.159 0.000 1.127 61 L CA 0.928 55.902 54.840 0.224 0.000 0.786 61 L CB -0.515 41.637 42.059 0.155 0.000 0.914 61 L HN 0.065 nan 8.230 nan 0.000 0.443 62 R N -1.252 119.308 120.500 0.100 0.000 2.752 62 R HA 0.027 4.368 4.340 0.000 0.000 0.279 62 R C 0.521 176.707 176.300 -0.189 0.000 1.212 62 R CA -0.005 56.056 56.100 -0.064 0.000 1.169 62 R CB 0.161 30.366 30.300 -0.160 0.000 1.286 62 R HN 0.254 nan 8.270 nan 0.000 0.564 63 Y N -1.813 118.523 120.300 0.060 0.000 2.837 63 Y HA 0.285 4.836 4.550 0.000 0.000 0.212 63 Y C 1.282 177.206 175.900 0.040 0.000 0.997 63 Y CA 0.095 58.227 58.100 0.053 0.000 1.530 63 Y CB 0.307 38.810 38.460 0.071 0.000 1.272 63 Y HN 0.114 nan 8.280 nan 0.000 0.480 64 N N -1.609 117.228 118.700 0.229 0.000 2.560 64 N HA 0.183 4.923 4.740 0.000 0.000 0.209 64 N C -2.392 173.170 175.510 0.087 0.000 1.759 64 N CA -0.069 53.057 53.050 0.126 0.000 1.404 64 N CB -0.661 37.896 38.487 0.116 0.000 1.675 64 N HN 0.137 nan 8.380 nan 0.000 0.836 65 P HA 0.000 nan 4.420 nan 0.000 0.000 65 P CA 0.000 63.126 63.100 0.043 0.000 0.000 65 P CB 0.000 31.718 31.700 0.029 0.000 0.000