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 3m4g_1_B DATA FIRST_RESID 3 DATA SEQUENCE KGHSLQDPYL NTLRKERVPV SIYLVNGIKL QGQIESFDQF VILLKNTVSQ DATA SEQUENCE MVYKAAISTV VPSRPVRLP 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 3 K HA 0.000 nan 4.320 nan 0.000 0.000 3 K C 0.000 176.623 176.600 0.038 0.000 0.000 3 K CA 0.000 56.304 56.287 0.028 0.000 0.000 3 K CB 0.000 32.510 32.500 0.017 0.000 0.000 4 G N 0.654 109.486 108.800 0.053 0.000 2.617 4 G HA2 -0.207 3.754 3.960 0.001 0.000 0.197 4 G HA3 -0.207 3.754 3.960 0.001 0.000 0.197 4 G C 0.358 175.339 174.900 0.134 0.000 1.017 4 G CA 0.111 45.253 45.100 0.070 0.000 0.713 4 G HN 0.450 nan 8.290 nan 0.000 0.481 5 H N 0.764 119.830 119.070 -0.007 0.000 2.681 5 H HA 0.270 4.828 4.556 0.003 0.000 0.268 5 H C 2.684 178.020 175.328 0.013 0.000 0.967 5 H CA 1.813 57.865 56.048 0.005 0.000 1.233 5 H CB 0.446 30.216 29.762 0.014 0.000 1.445 5 H HN 0.452 nan 8.280 nan 0.000 0.494 6 S N -0.142 115.620 115.700 0.103 0.000 2.440 6 S HA -0.136 4.334 4.470 0.001 0.000 0.238 6 S C 1.878 176.491 174.600 0.022 0.000 1.010 6 S CA 1.475 59.710 58.200 0.057 0.000 0.972 6 S CB -0.197 63.030 63.200 0.045 0.000 0.774 6 S HN 0.316 nan 8.310 nan 0.000 0.501 7 L N 0.660 121.881 121.223 -0.003 0.000 2.347 7 L HA 0.358 4.699 4.340 0.001 0.000 0.196 7 L C 2.593 179.436 176.870 -0.045 0.000 1.072 7 L CA 1.354 56.180 54.840 -0.023 0.000 0.817 7 L CB -1.160 40.868 42.059 -0.052 0.000 1.029 7 L HN 0.350 nan 8.230 nan 0.000 0.478 8 Q N -0.307 119.433 119.800 -0.100 0.000 2.061 8 Q HA -0.260 4.080 4.340 0.001 0.000 0.204 8 Q C 1.499 177.384 176.000 -0.191 0.000 0.984 8 Q CA 2.587 58.297 55.803 -0.154 0.000 0.846 8 Q CB -0.003 28.625 28.738 -0.183 0.000 0.902 8 Q HN 0.590 nan 8.270 nan 0.000 0.421 9 D N -0.172 120.077 120.400 -0.252 0.000 2.103 9 D HA -0.081 4.560 4.640 0.001 0.000 0.199 9 D C -1.024 175.254 176.300 -0.038 0.000 0.978 9 D CA 1.129 55.014 54.000 -0.192 0.000 0.829 9 D CB -1.003 39.667 40.800 -0.216 0.000 0.981 9 D HN 0.326 nan 8.370 nan 0.000 0.464 10 P HA -0.176 nan 4.420 nan 0.000 0.216 10 P C 1.074 178.386 177.300 0.021 0.000 1.150 10 P CA 1.014 64.132 63.100 0.030 0.000 0.843 10 P CB -0.042 31.682 31.700 0.040 0.000 0.787 11 Y N 0.077 120.310 120.300 -0.111 0.000 2.163 11 Y HA -0.136 4.414 4.550 -0.001 0.000 0.288 11 Y C 2.152 177.951 175.900 -0.168 0.000 1.136 11 Y CA 1.475 59.503 58.100 -0.120 0.000 1.147 11 Y CB -0.876 37.510 38.460 -0.123 0.000 0.987 11 Y HN -0.234 nan 8.280 nan 0.000 0.509 12 L N -0.145 120.983 121.223 -0.159 0.000 2.056 12 L HA -0.238 4.103 4.340 0.001 0.000 0.207 12 L C 2.153 178.863 176.870 -0.267 0.000 1.078 12 L CA 1.826 56.416 54.840 -0.417 0.000 0.749 12 L CB -0.713 40.698 42.059 -1.080 0.000 0.901 12 L HN 0.270 nan 8.230 nan 0.000 0.433 13 N N -0.800 117.852 118.700 -0.079 0.000 2.120 13 N HA -0.173 4.568 4.740 0.001 0.000 0.188 13 N C 1.682 177.202 175.510 0.017 0.000 1.024 13 N CA 1.808 54.944 53.050 0.143 0.000 0.852 13 N CB 0.091 38.690 38.487 0.185 0.000 1.003 13 N HN 0.161 nan 8.380 nan 0.000 0.424 14 T N 0.625 115.139 114.554 -0.067 0.000 2.746 14 T HA -0.077 4.274 4.350 0.001 0.000 0.267 14 T C 1.810 176.429 174.700 -0.134 0.000 1.039 14 T CA 0.873 62.912 62.100 -0.101 0.000 1.142 14 T CB -0.280 68.501 68.868 -0.145 0.000 0.866 14 T HN 0.175 nan 8.240 nan 0.000 0.444 15 L N 0.420 121.516 121.223 -0.212 0.000 2.083 15 L HA -0.089 4.252 4.340 0.001 0.000 0.209 15 L C 2.814 179.635 176.870 -0.082 0.000 1.083 15 L CA 1.340 56.070 54.840 -0.184 0.000 0.752 15 L CB -0.516 41.399 42.059 -0.240 0.000 0.899 15 L HN 0.163 nan 8.230 nan 0.000 0.433 16 R N 0.777 121.257 120.500 -0.033 0.000 2.055 16 R HA -0.136 4.205 4.340 0.001 0.000 0.228 16 R C 2.368 178.675 176.300 0.012 0.000 1.143 16 R CA 1.317 57.434 56.100 0.028 0.000 0.945 16 R CB -0.039 30.336 30.300 0.125 0.000 0.841 16 R HN 0.195 nan 8.270 nan 0.000 0.429 17 K N 0.307 120.713 120.400 0.011 0.000 2.113 17 K HA -0.179 4.142 4.320 0.001 0.000 0.208 17 K C 1.469 178.062 176.600 -0.013 0.000 1.047 17 K CA 1.838 58.126 56.287 0.002 0.000 0.928 17 K CB -0.033 32.468 32.500 0.002 0.000 0.716 17 K HN 0.381 nan 8.250 nan 0.000 0.446 18 E N 0.268 120.451 120.200 -0.028 0.000 2.444 18 E HA 0.076 4.427 4.350 0.001 0.000 0.191 18 E C -0.581 176.000 176.600 -0.031 0.000 1.041 18 E CA -0.203 56.178 56.400 -0.032 0.000 0.883 18 E CB 0.290 29.964 29.700 -0.044 0.000 1.024 18 E HN 0.141 nan 8.360 nan 0.000 0.470 19 R N -0.043 120.442 120.500 -0.025 0.000 3.484 19 R HA -0.169 4.172 4.340 0.001 0.000 0.260 19 R C -0.423 175.860 176.300 -0.029 0.000 1.053 19 R CA 0.180 56.267 56.100 -0.021 0.000 0.703 19 R CB -2.217 28.074 30.300 -0.014 0.000 1.089 19 R HN -0.021 nan 8.270 nan 0.000 0.459 20 V N 1.135 121.023 119.914 -0.044 0.000 2.572 20 V HA 0.123 4.244 4.120 0.001 0.000 0.291 20 V C -1.512 174.559 176.094 -0.038 0.000 1.039 20 V CA -1.237 61.034 62.300 -0.048 0.000 1.055 20 V CB 0.762 32.540 31.823 -0.076 0.000 0.969 20 V HN 0.021 nan 8.190 nan 0.000 0.482 21 P HA 0.251 nan 4.420 nan 0.000 0.271 21 P C -0.570 176.720 177.300 -0.017 0.000 1.226 21 P CA 0.132 63.220 63.100 -0.020 0.000 0.765 21 P CB 0.788 32.480 31.700 -0.014 0.000 0.835 22 V N 0.624 120.528 119.914 -0.016 0.000 2.960 22 V HA 0.702 4.823 4.120 0.001 0.000 0.315 22 V C -0.322 175.764 176.094 -0.013 0.000 1.087 22 V CA -0.772 61.526 62.300 -0.003 0.000 0.982 22 V CB 2.280 34.102 31.823 -0.001 0.000 1.039 22 V HN 0.285 nan 8.190 nan 0.000 0.437 23 S N 3.108 118.811 115.700 0.004 0.000 2.451 23 S HA 0.713 5.184 4.470 0.001 0.000 0.301 23 S C -0.390 174.178 174.600 -0.054 0.000 1.116 23 S CA -0.380 57.774 58.200 -0.077 0.000 1.093 23 S CB 0.791 63.943 63.200 -0.080 0.000 1.017 23 S HN 0.658 nan 8.310 nan 0.000 0.482 24 I N 3.852 124.337 120.570 -0.141 0.000 2.382 24 I HA 0.285 4.455 4.170 0.001 0.000 0.285 24 I C -1.231 174.814 176.117 -0.120 0.000 1.007 24 I CA -0.599 60.674 61.300 -0.045 0.000 1.142 24 I CB 0.792 38.784 38.000 -0.014 0.000 1.289 24 I HN 0.577 nan 8.210 nan 0.000 0.453 25 Y N 6.388 126.697 120.300 0.016 0.000 2.365 25 Y HA 0.377 4.927 4.550 0.001 0.000 0.340 25 Y C 0.399 176.310 175.900 0.018 0.000 1.016 25 Y CA -0.330 57.778 58.100 0.014 0.000 1.196 25 Y CB 0.737 39.203 38.460 0.010 0.000 1.167 25 Y HN 0.344 nan 8.280 nan 0.000 0.509 26 L N 2.997 124.297 121.223 0.128 0.000 2.439 26 L HA 0.162 4.503 4.340 0.001 0.000 0.261 26 L C 1.391 178.318 176.870 0.095 0.000 1.153 26 L CA -0.474 54.422 54.840 0.093 0.000 0.808 26 L CB 0.827 42.923 42.059 0.061 0.000 1.126 26 L HN 0.518 nan 8.230 nan 0.000 0.460 27 V N 1.822 121.779 119.914 0.072 0.000 3.078 27 V HA -0.178 3.943 4.120 0.001 0.000 0.265 27 V C 1.669 177.792 176.094 0.048 0.000 1.122 27 V CA 1.866 64.200 62.300 0.057 0.000 1.141 27 V CB -0.764 31.087 31.823 0.047 0.000 0.735 27 V HN 1.024 nan 8.190 nan 0.000 0.498 28 N N -0.144 118.586 118.700 0.050 0.000 2.270 28 N HA 0.242 4.982 4.740 0.001 0.000 0.198 28 N C 1.211 176.750 175.510 0.049 0.000 1.117 28 N CA 0.892 53.967 53.050 0.041 0.000 0.845 28 N CB 0.615 39.122 38.487 0.033 0.000 0.980 28 N HN 0.436 nan 8.380 nan 0.000 0.486 29 G N -0.033 108.810 108.800 0.072 0.000 2.194 29 G HA2 -0.234 3.727 3.960 0.001 0.000 0.236 29 G HA3 -0.234 3.727 3.960 0.001 0.000 0.236 29 G C -0.109 174.854 174.900 0.105 0.000 0.987 29 G CA 0.011 45.167 45.100 0.093 0.000 0.635 29 G HN 0.348 nan 8.290 nan 0.000 0.520 30 I N 1.211 121.822 120.570 0.068 0.000 2.634 30 I HA 0.305 4.476 4.170 0.001 0.000 0.284 30 I C 0.678 176.787 176.117 -0.013 0.000 1.124 30 I CA 0.057 61.376 61.300 0.030 0.000 1.417 30 I CB 1.257 39.266 38.000 0.015 0.000 1.396 30 I HN 0.092 nan 8.210 nan 0.000 0.571 31 K N 7.218 127.559 120.400 -0.098 0.000 2.307 31 K HA 0.583 4.904 4.320 0.001 0.000 0.263 31 K C -1.330 175.135 176.600 -0.225 0.000 0.973 31 K CA -0.568 55.529 56.287 -0.316 0.000 0.846 31 K CB 1.025 33.245 32.500 -0.465 0.000 1.100 31 K HN 0.523 nan 8.250 nan 0.000 0.438 32 L N 2.928 124.021 121.223 -0.218 0.000 2.352 32 L HA 0.493 4.834 4.340 0.001 0.000 0.269 32 L C -0.247 176.536 176.870 -0.145 0.000 1.034 32 L CA -0.978 53.783 54.840 -0.131 0.000 0.806 32 L CB 1.819 43.834 42.059 -0.074 0.000 1.244 32 L HN 0.645 nan 8.230 nan 0.000 0.447 33 Q N -0.104 119.642 119.800 -0.090 0.000 2.345 33 Q HA 0.734 5.075 4.340 0.001 0.000 0.275 33 Q C -0.498 175.476 176.000 -0.042 0.000 1.063 33 Q CA -0.513 55.247 55.803 -0.071 0.000 0.819 33 Q CB 3.002 31.700 28.738 -0.067 0.000 1.356 33 Q HN 0.862 nan 8.270 nan 0.000 0.418 34 G N 0.967 109.748 108.800 -0.032 0.000 2.441 34 G HA2 0.096 4.057 3.960 0.001 0.000 0.222 34 G HA3 0.096 4.057 3.960 0.001 0.000 0.222 34 G C -1.796 173.094 174.900 -0.018 0.000 1.254 34 G CA -0.729 44.359 45.100 -0.021 0.000 0.959 34 G HN 0.402 nan 8.290 nan 0.000 0.474 35 Q N -0.396 119.397 119.800 -0.012 0.000 2.365 35 Q HA 0.603 4.944 4.340 0.001 0.000 0.269 35 Q C -0.395 175.605 176.000 0.000 0.000 1.061 35 Q CA -0.776 55.021 55.803 -0.010 0.000 0.816 35 Q CB 2.882 31.614 28.738 -0.009 0.000 1.325 35 Q HN 0.477 nan 8.270 nan 0.000 0.446 36 I N 2.858 123.429 120.570 0.001 0.000 2.574 36 I HA -0.092 4.079 4.170 0.001 0.000 0.291 36 I C 1.306 177.454 176.117 0.052 0.000 1.131 36 I CA 0.322 61.639 61.300 0.027 0.000 1.352 36 I CB 0.262 38.269 38.000 0.012 0.000 1.431 36 I HN 0.727 nan 8.210 nan 0.000 0.543 37 E N 3.165 123.395 120.200 0.051 0.000 2.086 37 E HA -0.009 4.342 4.350 0.001 0.000 0.190 37 E C 0.532 177.169 176.600 0.060 0.000 0.975 37 E CA 0.614 57.039 56.400 0.042 0.000 0.813 37 E CB 0.548 30.261 29.700 0.022 0.000 0.768 37 E HN 0.618 nan 8.360 nan 0.000 0.457 38 S N -1.694 114.062 115.700 0.093 0.000 2.611 38 S HA 0.533 5.004 4.470 0.001 0.000 0.268 38 S C -1.898 172.819 174.600 0.195 0.000 1.156 38 S CA -0.770 57.478 58.200 0.080 0.000 0.817 38 S CB 0.794 63.984 63.200 -0.018 0.000 1.122 38 S HN 0.130 nan 8.310 nan 0.000 0.466 39 F N 0.682 120.621 119.950 -0.017 0.000 2.719 39 F HA 0.792 5.319 4.527 -0.000 0.000 0.309 39 F C -1.090 174.705 175.800 -0.009 0.000 1.138 39 F CA -0.827 57.162 58.000 -0.018 0.000 0.943 39 F CB 0.498 39.485 39.000 -0.021 0.000 1.304 39 F HN 0.629 nan 8.300 nan 0.000 0.445 40 D N -0.147 120.315 120.400 0.104 0.000 2.846 40 D HA 0.223 4.864 4.640 0.001 0.000 0.273 40 D C 0.674 177.060 176.300 0.143 0.000 1.145 40 D CA -0.234 53.786 54.000 0.033 0.000 1.091 40 D CB 0.400 41.206 40.800 0.010 0.000 1.364 40 D HN 0.739 nan 8.370 nan 0.000 0.613 41 Q N -1.430 118.373 119.800 0.005 0.000 2.181 41 Q HA -0.103 4.238 4.340 0.001 0.000 0.205 41 Q C 0.772 176.515 176.000 -0.430 0.000 0.980 41 Q CA 1.706 57.362 55.803 -0.244 0.000 0.862 41 Q CB -0.130 28.281 28.738 -0.545 0.000 0.905 41 Q HN 0.520 nan 8.270 nan 0.000 0.429 42 F N -1.275 118.745 119.950 0.117 0.000 2.680 42 F HA 0.191 4.720 4.527 0.004 0.000 0.290 42 F C 0.496 176.329 175.800 0.055 0.000 1.114 42 F CA -0.274 57.792 58.000 0.111 0.000 1.333 42 F CB 0.872 39.953 39.000 0.134 0.000 1.091 42 F HN -0.050 nan 8.300 nan 0.000 0.606 43 V N -1.433 118.565 119.914 0.139 0.000 3.102 43 V HA 0.672 4.793 4.120 0.001 0.000 0.312 43 V C -0.800 175.328 176.094 0.057 0.000 1.135 43 V CA -1.365 60.925 62.300 -0.018 0.000 1.022 43 V CB 2.779 34.453 31.823 -0.248 0.000 1.056 43 V HN -0.012 nan 8.190 nan 0.000 0.436 44 I N 2.223 122.806 120.570 0.022 0.000 2.498 44 I HA 0.457 4.628 4.170 0.001 0.000 0.290 44 I C -1.192 174.941 176.117 0.027 0.000 1.032 44 I CA -0.767 60.577 61.300 0.073 0.000 1.073 44 I CB 2.017 40.050 38.000 0.054 0.000 1.251 44 I HN 0.583 nan 8.210 nan 0.000 0.426 45 L N 7.339 128.590 121.223 0.047 0.000 2.261 45 L HA 0.447 4.788 4.340 0.001 0.000 0.289 45 L C -0.998 175.886 176.870 0.024 0.000 1.059 45 L CA -0.229 54.623 54.840 0.020 0.000 0.816 45 L CB 0.962 43.030 42.059 0.014 0.000 1.191 45 L HN 0.470 nan 8.230 nan 0.000 0.431 46 L N 5.894 127.123 121.223 0.010 0.000 2.265 46 L HA 0.449 4.790 4.340 0.001 0.000 0.289 46 L C -0.292 176.578 176.870 0.001 0.000 1.033 46 L CA -0.065 54.778 54.840 0.006 0.000 0.814 46 L CB 0.776 42.835 42.059 -0.001 0.000 1.203 46 L HN 0.661 nan 8.230 nan 0.000 0.423 47 K N 5.137 125.538 120.400 0.001 0.000 2.211 47 K HA 0.349 4.670 4.320 0.001 0.000 0.275 47 K C -0.802 175.794 176.600 -0.006 0.000 1.024 47 K CA -0.394 55.892 56.287 -0.002 0.000 0.887 47 K CB 0.656 33.156 32.500 -0.000 0.000 1.084 47 K HN 0.799 nan 8.250 nan 0.000 0.463 48 N N 1.403 120.099 118.700 -0.007 0.000 3.439 48 N HA 0.175 4.916 4.740 0.001 0.000 0.343 48 N C 0.527 176.033 175.510 -0.007 0.000 1.597 48 N CA -0.305 52.739 53.050 -0.009 0.000 0.733 48 N CB 1.142 39.621 38.487 -0.013 0.000 1.973 48 N HN 0.468 nan 8.380 nan 0.000 0.646 49 T N 0.224 114.774 114.554 -0.007 0.000 2.685 49 T HA -0.107 4.244 4.350 0.001 0.000 0.268 49 T C 0.890 175.588 174.700 -0.004 0.000 1.034 49 T CA 1.704 63.800 62.100 -0.005 0.000 1.149 49 T CB -0.411 68.453 68.868 -0.005 0.000 0.860 49 T HN 0.464 nan 8.240 nan 0.000 0.449 50 V N -0.160 119.751 119.914 -0.005 0.000 2.357 50 V HA 0.677 4.798 4.120 0.001 0.000 0.284 50 V C -0.229 175.864 176.094 -0.003 0.000 1.018 50 V CA -1.150 61.148 62.300 -0.003 0.000 0.841 50 V CB 1.686 33.508 31.823 -0.002 0.000 0.991 50 V HN 0.062 nan 8.190 nan 0.000 0.437 51 S N 4.960 120.659 115.700 -0.001 0.000 2.592 51 S HA 0.625 5.096 4.470 0.001 0.000 0.271 51 S C -0.187 174.413 174.600 0.001 0.000 1.326 51 S CA -0.590 57.610 58.200 -0.001 0.000 1.024 51 S CB 0.862 64.062 63.200 -0.000 0.000 0.921 51 S HN 1.079 nan 8.310 nan 0.000 0.527 52 Q N 1.032 120.833 119.800 0.001 0.000 2.426 52 Q HA 0.487 4.828 4.340 0.001 0.000 0.278 52 Q C -1.517 174.480 176.000 -0.004 0.000 1.007 52 Q CA -0.749 55.056 55.803 0.003 0.000 0.850 52 Q CB 1.340 30.083 28.738 0.009 0.000 1.427 52 Q HN 0.611 nan 8.270 nan 0.000 0.391 53 M N 2.738 122.331 119.600 -0.012 0.000 2.144 53 M HA 0.427 4.908 4.480 0.001 0.000 0.356 53 M C -1.496 174.774 176.300 -0.050 0.000 1.217 53 M CA -0.679 54.590 55.300 -0.051 0.000 1.087 53 M CB 1.266 33.810 32.600 -0.093 0.000 1.609 53 M HN 0.612 nan 8.290 nan 0.000 0.467 54 V N 5.880 125.761 119.914 -0.055 0.000 2.417 54 V HA 0.291 4.411 4.120 0.001 0.000 0.291 54 V C -0.923 175.141 176.094 -0.050 0.000 1.024 54 V CA -0.717 61.584 62.300 0.001 0.000 0.861 54 V CB 1.116 32.957 31.823 0.030 0.000 0.985 54 V HN 0.666 nan 8.190 nan 0.000 0.436 55 Y N 3.467 123.807 120.300 0.067 0.000 2.465 55 Y HA 0.133 4.684 4.550 0.001 0.000 0.331 55 Y C 1.647 177.600 175.900 0.088 0.000 1.102 55 Y CA 0.077 58.231 58.100 0.089 0.000 1.358 55 Y CB 0.689 39.195 38.460 0.076 0.000 1.213 55 Y HN 0.595 nan 8.280 nan 0.000 0.525 56 K N 2.510 123.039 120.400 0.215 0.000 2.152 56 K HA -0.221 4.100 4.320 0.001 0.000 0.206 56 K C 1.980 178.673 176.600 0.155 0.000 1.048 56 K CA 1.289 57.667 56.287 0.151 0.000 0.933 56 K CB -0.114 32.461 32.500 0.124 0.000 0.721 56 K HN 0.816 nan 8.250 nan 0.000 0.447 57 A N 0.975 123.919 122.820 0.208 0.000 2.121 57 A HA -0.026 4.295 4.320 0.001 0.000 0.218 57 A C 2.024 179.675 177.584 0.111 0.000 1.154 57 A CA 1.559 53.685 52.037 0.150 0.000 0.679 57 A CB -0.281 18.809 19.000 0.149 0.000 0.795 57 A HN 0.313 nan 8.150 nan 0.000 0.458 58 A N -0.919 121.979 122.820 0.131 0.000 2.308 58 A HA 0.494 4.815 4.320 0.001 0.000 0.217 58 A C 0.560 178.196 177.584 0.088 0.000 1.216 58 A CA -0.237 51.859 52.037 0.097 0.000 0.864 58 A CB -0.138 18.925 19.000 0.105 0.000 0.902 58 A HN 0.389 nan 8.150 nan 0.000 0.499 59 I N 0.883 121.506 120.570 0.089 0.000 2.365 59 I HA 0.126 4.297 4.170 0.001 0.000 0.291 59 I C 1.586 177.742 176.117 0.065 0.000 1.004 59 I CA -0.069 61.277 61.300 0.077 0.000 1.311 59 I CB 1.965 40.005 38.000 0.068 0.000 1.401 59 I HN 0.332 nan 8.210 nan 0.000 0.491 60 S N 2.772 118.517 115.700 0.074 0.000 2.412 60 S HA 0.087 4.558 4.470 0.001 0.000 0.223 60 S C 0.774 175.398 174.600 0.039 0.000 1.048 60 S CA 0.164 58.395 58.200 0.051 0.000 0.954 60 S CB 0.450 63.680 63.200 0.049 0.000 0.840 60 S HN 0.677 nan 8.310 nan 0.000 0.503 61 T N 0.544 115.145 114.554 0.079 0.000 2.894 61 T HA 0.591 4.942 4.350 0.001 0.000 0.309 61 T C -2.114 172.666 174.700 0.134 0.000 1.208 61 T CA -0.557 61.581 62.100 0.063 0.000 1.016 61 T CB 1.927 70.799 68.868 0.006 0.000 1.192 61 T HN 0.103 nan 8.240 nan 0.000 0.491 62 V N 4.005 123.977 119.914 0.096 0.000 2.378 62 V HA 0.575 4.696 4.120 0.001 0.000 0.288 62 V C -0.448 175.748 176.094 0.170 0.000 1.016 62 V CA -0.631 61.753 62.300 0.139 0.000 0.840 62 V CB 1.564 33.467 31.823 0.133 0.000 0.994 62 V HN 0.740 nan 8.190 nan 0.000 0.431 63 V N 7.465 127.494 119.914 0.192 0.000 2.326 63 V HA 0.374 4.494 4.120 0.001 0.000 0.281 63 V C -2.383 173.788 176.094 0.128 0.000 1.015 63 V CA -1.935 60.469 62.300 0.173 0.000 0.823 63 V CB 1.567 33.519 31.823 0.216 0.000 1.009 63 V HN 0.692 nan 8.190 nan 0.000 0.436 64 P HA 0.135 nan 4.420 nan 0.000 0.271 64 P C 0.980 178.303 177.300 0.039 0.000 1.218 64 P CA -0.074 63.051 63.100 0.042 0.000 0.780 64 P CB 0.731 32.434 31.700 0.004 0.000 0.901 65 S N 1.662 117.373 115.700 0.018 0.000 2.481 65 S HA -0.062 4.409 4.470 0.001 0.000 0.231 65 S C 0.610 175.217 174.600 0.013 0.000 0.996 65 S CA 0.394 58.605 58.200 0.017 0.000 0.942 65 S CB -0.564 62.640 63.200 0.006 0.000 0.768 65 S HN 0.570 nan 8.310 nan 0.000 0.520 66 R N -0.776 119.727 120.500 0.005 0.000 2.734 66 R HA 0.694 5.035 4.340 0.001 0.000 0.271 66 R C -3.678 172.622 176.300 0.000 0.000 1.021 66 R CA -2.130 53.971 56.100 0.003 0.000 0.893 66 R CB -1.112 29.186 30.300 -0.004 0.000 1.244 66 R HN -0.171 nan 8.270 nan 0.000 0.464 67 P HA 0.009 nan 4.420 nan 0.000 0.263 67 P C -0.945 176.348 177.300 -0.012 0.000 1.168 67 P CA -0.138 62.966 63.100 0.006 0.000 0.759 67 P CB 0.425 32.128 31.700 0.005 0.000 0.782 68 V N 4.607 124.514 119.914 -0.012 0.000 2.483 68 V HA 0.343 4.464 4.120 0.001 0.000 0.297 68 V C 0.291 176.373 176.094 -0.019 0.000 1.027 68 V CA -0.703 61.565 62.300 -0.053 0.000 0.855 68 V CB 1.676 33.405 31.823 -0.156 0.000 0.995 68 V HN 0.520 nan 8.190 nan 0.000 0.424 69 R N 4.943 125.431 120.500 -0.021 0.000 2.265 69 R HA 0.634 4.974 4.340 0.001 0.000 0.319 69 R C -1.017 175.281 176.300 -0.003 0.000 1.006 69 R CA -0.583 55.517 56.100 -0.000 0.000 0.880 69 R CB 1.027 31.327 30.300 -0.001 0.000 1.077 69 R HN 0.451 nan 8.270 nan 0.000 0.454 70 L N 5.329 126.566 121.223 0.024 0.000 2.416 70 L HA 0.321 4.661 4.340 0.001 0.000 0.272 70 L C -1.677 175.203 176.870 0.017 0.000 1.161 70 L CA -1.442 53.415 54.840 0.029 0.000 0.845 70 L CB 0.153 42.248 42.059 0.060 0.000 1.119 70 L HN 0.744 nan 8.230 nan 0.000 0.464 71 P HA 0.000 nan 4.420 nan 0.000 0.216 71 P CA 0.000 63.106 63.100 0.010 0.000 0.800 71 P CB 0.000 31.706 31.700 0.010 0.000 0.726