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 3mxg_1_A DATA FIRST_RESID 1 DATA SEQUENCE ADcAKGKIEF SKYNEDDTFT VKVDGKEYWT SRWNLQPLLL SAQLTGMTVT DATA SEQUENCE IKSSTcESGS GFAEVQFNND 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 A HA 0.000 nan 4.320 nan 0.000 0.000 1 A C 0.000 177.526 177.584 -0.096 0.000 0.000 1 A CA 0.000 51.999 52.037 -0.063 0.000 0.000 1 A CB 0.000 18.972 19.000 -0.047 0.000 0.000 2 D N 1.561 121.904 120.400 -0.095 0.000 2.453 2 D HA 0.338 4.978 4.640 -0.000 0.000 0.223 2 D C 1.122 177.338 176.300 -0.140 0.000 1.183 2 D CA -0.130 53.792 54.000 -0.129 0.000 0.933 2 D CB 0.219 40.956 40.800 -0.106 0.000 1.038 2 D HN 0.499 nan 8.370 nan 0.000 0.513 3 c N 1.838 120.313 118.600 -0.209 0.000 2.432 3 c HA 0.184 4.754 4.570 -0.000 0.000 0.277 3 c C 1.265 175.256 174.090 -0.166 0.000 1.249 3 c CA 0.344 56.548 56.329 -0.207 0.000 1.725 3 c CB -0.590 41.657 42.510 -0.439 0.000 2.028 3 c HN 0.692 nan 8.230 nan 0.000 0.477 4 A N -0.398 122.270 122.820 -0.254 0.000 2.491 4 A HA 0.615 4.935 4.320 -0.000 0.000 0.293 4 A C -0.917 176.551 177.584 -0.193 0.000 1.047 4 A CA -0.390 51.543 52.037 -0.174 0.000 0.735 4 A CB 0.750 19.672 19.000 -0.131 0.000 1.281 4 A HN 0.339 nan 8.150 nan 0.000 0.398 5 K N 2.000 122.326 120.400 -0.124 0.000 2.413 5 K HA 0.698 5.018 4.320 -0.000 0.000 0.257 5 K C 0.138 176.688 176.600 -0.082 0.000 0.946 5 K CA 0.226 56.443 56.287 -0.116 0.000 0.823 5 K CB 1.611 34.055 32.500 -0.094 0.000 1.109 5 K HN 1.466 nan 8.250 nan 0.000 0.427 6 G N 2.333 111.082 108.800 -0.085 0.000 2.348 6 G HA2 0.147 4.107 3.960 -0.000 0.000 0.296 6 G HA3 0.147 4.107 3.960 -0.000 0.000 0.296 6 G C -1.476 173.394 174.900 -0.051 0.000 1.258 6 G CA -0.771 44.296 45.100 -0.055 0.000 0.868 6 G HN 0.330 nan 8.290 nan 0.000 0.488 7 K N -0.357 120.025 120.400 -0.029 0.000 2.117 7 K HA 0.481 4.801 4.320 -0.000 0.000 0.240 7 K C 0.052 176.636 176.600 -0.027 0.000 1.031 7 K CA -0.476 55.802 56.287 -0.014 0.000 0.909 7 K CB 1.049 33.553 32.500 0.006 0.000 1.097 7 K HN 0.397 nan 8.250 nan 0.000 0.492 8 I N 2.184 122.750 120.570 -0.007 0.000 2.337 8 I HA -0.033 4.137 4.170 -0.000 0.000 0.291 8 I C 1.749 177.863 176.117 -0.004 0.000 1.046 8 I CA 0.106 61.394 61.300 -0.020 0.000 1.324 8 I CB 0.550 38.570 38.000 0.032 0.000 1.409 8 I HN 0.646 nan 8.210 nan 0.000 0.494 9 E N 7.045 127.223 120.200 -0.038 0.000 2.170 9 E HA -0.049 4.301 4.350 -0.000 0.000 0.191 9 E C 0.069 176.758 176.600 0.147 0.000 0.981 9 E CA 0.600 57.025 56.400 0.042 0.000 0.830 9 E CB 0.208 29.944 29.700 0.060 0.000 0.775 9 E HN 0.506 nan 8.360 nan 0.000 0.470 10 F N 0.383 120.351 119.950 0.029 0.000 2.645 10 F HA 0.672 5.199 4.527 0.000 0.000 0.310 10 F C -1.075 174.731 175.800 0.010 0.000 1.102 10 F CA -1.084 56.928 58.000 0.021 0.000 0.952 10 F CB 1.493 40.495 39.000 0.004 0.000 1.326 10 F HN -0.062 nan 8.300 nan 0.000 0.456 11 S N 1.418 117.275 115.700 0.262 0.000 2.599 11 S HA 0.789 5.259 4.470 -0.000 0.000 0.294 11 S C -1.480 173.127 174.600 0.012 0.000 1.094 11 S CA -0.907 57.308 58.200 0.024 0.000 0.931 11 S CB 2.203 65.415 63.200 0.021 0.000 1.093 11 S HN 1.048 nan 8.310 nan 0.000 0.488 12 K N 0.941 121.124 120.400 -0.361 0.000 2.581 12 K HA 0.322 4.642 4.320 -0.000 0.000 0.249 12 K C -2.163 174.220 176.600 -0.362 0.000 0.966 12 K CA -0.610 55.561 56.287 -0.194 0.000 0.811 12 K CB 1.455 33.980 32.500 0.043 0.000 1.223 12 K HN 0.739 nan 8.250 nan 0.000 0.438 13 Y N 4.569 124.770 120.300 -0.165 0.000 2.480 13 Y HA 0.207 4.757 4.550 -0.001 0.000 0.341 13 Y C -0.337 175.593 175.900 0.051 0.000 1.031 13 Y CA 0.127 58.274 58.100 0.079 0.000 1.295 13 Y CB 0.471 39.056 38.460 0.209 0.000 1.162 13 Y HN 0.544 nan 8.280 nan 0.000 0.523 14 N N 4.865 123.437 118.700 -0.214 0.000 2.508 14 N HA 0.032 4.772 4.740 -0.000 0.000 0.285 14 N C 0.900 176.383 175.510 -0.045 0.000 1.144 14 N CA -0.339 52.655 53.050 -0.095 0.000 0.978 14 N CB 1.171 39.579 38.487 -0.132 0.000 1.180 14 N HN 0.805 nan 8.380 nan 0.000 0.484 15 E N 0.330 120.545 120.200 0.025 0.000 2.169 15 E HA -0.256 4.094 4.350 -0.000 0.000 0.202 15 E C 0.036 176.650 176.600 0.024 0.000 1.016 15 E CA 1.629 58.060 56.400 0.053 0.000 0.817 15 E CB 0.092 29.804 29.700 0.021 0.000 0.736 15 E HN 0.591 nan 8.360 nan 0.000 0.462 16 D N -0.761 119.609 120.400 -0.049 0.000 2.325 16 D HA -0.055 4.585 4.640 -0.000 0.000 0.234 16 D C -0.258 176.009 176.300 -0.056 0.000 1.122 16 D CA 0.235 54.202 54.000 -0.054 0.000 0.850 16 D CB 0.026 40.763 40.800 -0.105 0.000 0.921 16 D HN 0.040 nan 8.370 nan 0.000 0.513 17 D N -0.344 119.992 120.400 -0.106 0.000 3.041 17 D HA -0.142 4.498 4.640 -0.000 0.000 0.220 17 D C -0.191 176.002 176.300 -0.178 0.000 1.157 17 D CA 1.386 55.297 54.000 -0.148 0.000 0.876 17 D CB -1.760 39.115 40.800 0.125 0.000 1.107 17 D HN 0.581 nan 8.370 nan 0.000 0.422 18 T N -2.500 111.930 114.554 -0.207 0.000 2.923 18 T HA 0.697 5.047 4.350 -0.000 0.000 0.281 18 T C -0.299 174.392 174.700 -0.015 0.000 0.995 18 T CA -0.821 61.258 62.100 -0.035 0.000 0.985 18 T CB 2.293 71.154 68.868 -0.011 0.000 1.114 18 T HN 0.035 nan 8.240 nan 0.000 0.548 19 F N 0.666 120.615 119.950 -0.001 0.000 2.562 19 F HA 0.515 5.042 4.527 -0.000 0.000 0.319 19 F C -0.467 175.455 175.800 0.203 0.000 1.154 19 F CA -0.401 57.631 58.000 0.054 0.000 0.931 19 F CB 2.024 41.060 39.000 0.061 0.000 1.198 19 F HN 0.754 nan 8.300 nan 0.000 0.444 20 T N 5.373 119.854 114.554 -0.121 0.000 2.859 20 T HA 0.663 5.012 4.350 -0.000 0.000 0.281 20 T C -0.778 173.890 174.700 -0.053 0.000 1.005 20 T CA -0.634 61.518 62.100 0.086 0.000 1.025 20 T CB 1.482 70.424 68.868 0.122 0.000 0.977 20 T HN 0.482 nan 8.240 nan 0.000 0.458 21 V N 0.447 120.409 119.914 0.080 0.000 2.656 21 V HA 0.668 4.788 4.120 -0.000 0.000 0.307 21 V C -0.469 175.485 176.094 -0.235 0.000 1.051 21 V CA -1.230 61.017 62.300 -0.088 0.000 0.893 21 V CB 1.764 33.627 31.823 0.067 0.000 0.999 21 V HN 0.794 nan 8.190 nan 0.000 0.426 22 K N 2.903 122.940 120.400 -0.605 0.000 2.262 22 K HA 0.730 5.050 4.320 -0.000 0.000 0.282 22 K C -1.356 175.094 176.600 -0.250 0.000 1.066 22 K CA -0.423 55.549 56.287 -0.526 0.000 0.901 22 K CB 1.444 33.377 32.500 -0.944 0.000 1.089 22 K HN 0.761 nan 8.250 nan 0.000 0.476 23 V N 3.615 123.470 119.914 -0.098 0.000 2.638 23 V HA 0.127 4.247 4.120 -0.000 0.000 0.306 23 V C -0.289 175.797 176.094 -0.012 0.000 1.052 23 V CA -0.828 61.438 62.300 -0.056 0.000 0.885 23 V CB 1.542 33.319 31.823 -0.075 0.000 0.999 23 V HN 0.978 nan 8.190 nan 0.000 0.424 24 D N 3.678 124.063 120.400 -0.025 0.000 2.708 24 D HA -0.172 4.467 4.640 -0.000 0.000 0.236 24 D C 1.302 177.599 176.300 -0.005 0.000 1.146 24 D CA 2.060 56.053 54.000 -0.011 0.000 0.662 24 D CB -1.033 39.762 40.800 -0.008 0.000 1.059 24 D HN 1.724 nan 8.370 nan 0.000 0.428 25 G N 0.017 108.807 108.800 -0.016 0.000 2.187 25 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.261 25 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.261 25 G C 0.196 175.073 174.900 -0.039 0.000 1.000 25 G CA 0.812 45.903 45.100 -0.015 0.000 0.718 25 G HN 0.559 nan 8.290 nan 0.000 0.519 26 K N 0.565 120.930 120.400 -0.058 0.000 2.502 26 K HA 0.312 4.632 4.320 -0.000 0.000 0.254 26 K C -0.143 176.283 176.600 -0.289 0.000 0.947 26 K CA -0.660 55.526 56.287 -0.168 0.000 0.834 26 K CB 1.809 34.232 32.500 -0.128 0.000 1.112 26 K HN 0.375 nan 8.250 nan 0.000 0.427 27 E N 2.365 122.375 120.200 -0.317 0.000 2.360 27 E HA 0.123 4.473 4.350 -0.000 0.000 0.269 27 E C -0.871 175.467 176.600 -0.436 0.000 1.022 27 E CA 0.273 56.525 56.400 -0.248 0.000 0.887 27 E CB 0.554 30.212 29.700 -0.070 0.000 0.990 27 E HN 0.333 nan 8.360 nan 0.000 0.426 28 Y N 1.559 121.884 120.300 0.041 0.000 2.581 28 Y HA 0.443 4.993 4.550 -0.000 0.000 0.345 28 Y C -0.271 175.857 175.900 0.380 0.000 1.036 28 Y CA -1.047 57.136 58.100 0.137 0.000 1.042 28 Y CB 1.390 39.817 38.460 -0.054 0.000 1.289 28 Y HN 0.533 nan 8.280 nan 0.000 0.471 29 W N -0.070 121.525 121.300 0.491 0.000 2.992 29 W HA 0.823 5.483 4.660 0.000 0.000 0.342 29 W C -1.796 174.714 176.519 -0.016 0.000 1.176 29 W CA -1.113 56.392 57.345 0.266 0.000 1.118 29 W CB 1.607 31.134 29.460 0.112 0.000 1.457 29 W HN 0.580 nan 8.180 nan 0.000 0.573 30 T N 0.026 114.644 114.554 0.107 0.000 2.932 30 T HA 0.285 4.635 4.350 -0.000 0.000 0.318 30 T C 0.179 174.993 174.700 0.191 0.000 1.265 30 T CA 0.058 61.981 62.100 -0.296 0.000 1.036 30 T CB 1.405 69.722 68.868 -0.919 0.000 1.209 30 T HN 0.545 nan 8.240 nan 0.000 0.484 31 S N 2.337 118.135 115.700 0.164 0.000 2.539 31 S HA 0.262 4.732 4.470 -0.000 0.000 0.221 31 S C 0.534 175.212 174.600 0.129 0.000 0.987 31 S CA -0.573 57.754 58.200 0.212 0.000 0.929 31 S CB 0.062 63.424 63.200 0.270 0.000 0.832 31 S HN 0.538 nan 8.310 nan 0.000 0.492 32 R N 1.720 122.244 120.500 0.040 0.000 2.488 32 R HA 0.090 4.430 4.340 -0.000 0.000 0.306 32 R C 0.499 176.879 176.300 0.133 0.000 1.271 32 R CA -0.541 55.599 56.100 0.067 0.000 1.022 32 R CB -1.215 29.077 30.300 -0.014 0.000 1.054 32 R HN 0.552 nan 8.270 nan 0.000 0.500 33 W N 4.117 125.411 121.300 -0.009 0.000 2.269 33 W HA -0.365 4.295 4.660 -0.001 0.000 0.336 33 W C 1.213 177.719 176.519 -0.021 0.000 1.333 33 W CA 2.136 59.481 57.345 0.000 0.000 1.299 33 W CB -0.137 29.331 29.460 0.013 0.000 1.126 33 W HN 0.509 nan 8.180 nan 0.000 0.474 34 N N -0.092 118.696 118.700 0.147 0.000 2.512 34 N HA -0.091 4.648 4.740 -0.000 0.000 0.183 34 N C 1.790 177.255 175.510 -0.075 0.000 1.073 34 N CA 1.099 54.137 53.050 -0.019 0.000 0.911 34 N CB -0.604 37.944 38.487 0.102 0.000 0.964 34 N HN 0.307 nan 8.380 nan 0.000 0.447 35 L N 1.043 122.239 121.223 -0.044 0.000 2.275 35 L HA -0.141 4.199 4.340 -0.000 0.000 0.215 35 L C 2.276 179.059 176.870 -0.145 0.000 1.119 35 L CA 0.767 55.588 54.840 -0.031 0.000 0.790 35 L CB -0.038 42.026 42.059 0.009 0.000 0.919 35 L HN 0.192 nan 8.230 nan 0.000 0.443 36 Q N 0.197 119.813 119.800 -0.307 0.000 1.975 36 Q HA -0.192 4.147 4.340 -0.000 0.000 0.205 36 Q C -0.538 175.159 176.000 -0.505 0.000 0.990 36 Q CA 1.940 57.362 55.803 -0.635 0.000 0.845 36 Q CB -1.141 27.241 28.738 -0.593 0.000 0.913 36 Q HN 0.414 nan 8.270 nan 0.000 0.420 37 P HA -0.171 nan 4.420 nan 0.000 0.219 37 P C 1.198 178.408 177.300 -0.150 0.000 1.146 37 P CA 1.290 64.261 63.100 -0.215 0.000 0.808 37 P CB -0.112 31.472 31.700 -0.194 0.000 0.779 38 L N -1.362 119.775 121.223 -0.143 0.000 2.056 38 L HA -0.110 4.229 4.340 -0.000 0.000 0.207 38 L C 2.827 179.724 176.870 0.045 0.000 1.078 38 L CA 1.159 55.932 54.840 -0.112 0.000 0.749 38 L CB -1.033 40.940 42.059 -0.144 0.000 0.901 38 L HN -0.095 nan 8.230 nan 0.000 0.433 39 L N -0.646 120.643 121.223 0.110 0.000 2.072 39 L HA -0.190 4.150 4.340 -0.000 0.000 0.205 39 L C 2.516 179.532 176.870 0.243 0.000 1.079 39 L CA 0.715 55.721 54.840 0.277 0.000 0.752 39 L CB -0.310 41.956 42.059 0.344 0.000 0.906 39 L HN 0.217 nan 8.230 nan 0.000 0.436 40 L N -0.965 120.350 121.223 0.152 0.000 2.141 40 L HA -0.136 4.204 4.340 -0.000 0.000 0.209 40 L C 2.547 179.485 176.870 0.113 0.000 1.094 40 L CA 1.452 56.405 54.840 0.189 0.000 0.763 40 L CB -0.259 41.896 42.059 0.160 0.000 0.908 40 L HN 0.079 nan 8.230 nan 0.000 0.437 41 S N -0.307 115.426 115.700 0.055 0.000 2.356 41 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 41 S C 2.138 176.779 174.600 0.068 0.000 1.032 41 S CA 1.098 59.314 58.200 0.028 0.000 1.005 41 S CB -0.621 62.554 63.200 -0.041 0.000 0.867 41 S HN 0.658 nan 8.310 nan 0.000 0.449 42 A N 1.518 124.415 122.820 0.129 0.000 1.884 42 A HA -0.312 4.008 4.320 -0.000 0.000 0.219 42 A C 2.132 179.800 177.584 0.139 0.000 1.197 42 A CA 2.263 54.417 52.037 0.195 0.000 0.637 42 A CB -1.020 18.197 19.000 0.361 0.000 0.827 42 A HN 0.612 nan 8.150 nan 0.000 0.450 43 Q N -0.522 119.366 119.800 0.146 0.000 2.002 43 Q HA -0.161 4.179 4.340 -0.000 0.000 0.204 43 Q C 2.082 178.138 176.000 0.094 0.000 0.988 43 Q CA 1.777 57.653 55.803 0.121 0.000 0.843 43 Q CB -0.295 28.534 28.738 0.151 0.000 0.908 43 Q HN 0.661 nan 8.270 nan 0.000 0.420 44 L N 0.423 121.700 121.223 0.089 0.000 2.189 44 L HA -0.149 4.191 4.340 -0.000 0.000 0.214 44 L C 1.988 178.889 176.870 0.051 0.000 1.097 44 L CA 1.704 56.584 54.840 0.066 0.000 0.764 44 L CB -0.428 41.665 42.059 0.056 0.000 0.900 44 L HN 0.503 nan 8.230 nan 0.000 0.436 45 T N -4.252 110.334 114.554 0.053 0.000 3.215 45 T HA 0.302 4.651 4.350 -0.000 0.000 0.271 45 T C 1.204 175.932 174.700 0.047 0.000 1.012 45 T CA 0.191 62.316 62.100 0.042 0.000 0.899 45 T CB 0.477 69.365 68.868 0.033 0.000 1.089 45 T HN 0.387 nan 8.240 nan 0.000 0.552 46 G N 2.322 111.153 108.800 0.052 0.000 2.361 46 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.294 46 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.294 46 G C 0.130 175.059 174.900 0.047 0.000 1.004 46 G CA 0.557 45.685 45.100 0.046 0.000 0.870 46 G HN 0.649 nan 8.290 nan 0.000 0.510 47 M N 0.488 120.128 119.600 0.068 0.000 2.252 47 M HA 0.155 4.635 4.480 -0.000 0.000 0.333 47 M C 0.968 177.296 176.300 0.047 0.000 1.111 47 M CA 0.590 55.936 55.300 0.077 0.000 1.140 47 M CB 0.397 33.086 32.600 0.149 0.000 1.538 47 M HN 0.113 nan 8.290 nan 0.000 0.448 48 T N 3.341 117.909 114.554 0.024 0.000 2.814 48 T HA 0.370 4.720 4.350 -0.000 0.000 0.297 48 T C -0.283 174.382 174.700 -0.059 0.000 0.956 48 T CA -0.707 61.382 62.100 -0.018 0.000 1.123 48 T CB 0.044 68.898 68.868 -0.022 0.000 0.902 48 T HN 0.528 nan 8.240 nan 0.000 0.528 49 V N 1.782 121.625 119.914 -0.118 0.000 2.547 49 V HA 0.761 4.881 4.120 -0.000 0.000 0.299 49 V C -0.027 175.921 176.094 -0.245 0.000 1.040 49 V CA -0.739 61.414 62.300 -0.246 0.000 0.913 49 V CB 1.787 33.416 31.823 -0.322 0.000 0.992 49 V HN 0.765 nan 8.190 nan 0.000 0.449 50 T N 6.552 120.933 114.554 -0.289 0.000 2.758 50 T HA 0.586 4.936 4.350 -0.000 0.000 0.285 50 T C -0.145 174.332 174.700 -0.372 0.000 0.981 50 T CA -0.216 61.721 62.100 -0.273 0.000 0.965 50 T CB 0.753 69.501 68.868 -0.200 0.000 0.927 50 T HN 0.609 nan 8.240 nan 0.000 0.448 51 I N 4.061 124.352 120.570 -0.465 0.000 2.312 51 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 51 I C 0.379 176.205 176.117 -0.486 0.000 1.031 51 I CA -0.589 60.321 61.300 -0.650 0.000 1.293 51 I CB 0.525 37.883 38.000 -1.070 0.000 1.403 51 I HN 0.474 nan 8.210 nan 0.000 0.484 52 K N 4.596 124.794 120.400 -0.336 0.000 2.274 52 K HA 0.654 4.974 4.320 -0.000 0.000 0.262 52 K C -0.422 176.087 176.600 -0.151 0.000 0.961 52 K CA -0.527 55.635 56.287 -0.208 0.000 0.833 52 K CB 2.438 34.858 32.500 -0.133 0.000 1.102 52 K HN 0.567 nan 8.250 nan 0.000 0.436 53 S N 0.599 116.219 115.700 -0.132 0.000 2.565 53 S HA 0.155 4.625 4.470 -0.000 0.000 0.269 53 S C 0.608 175.176 174.600 -0.054 0.000 1.153 53 S CA -0.601 57.549 58.200 -0.083 0.000 0.835 53 S CB 1.779 64.916 63.200 -0.105 0.000 1.122 53 S HN 0.582 nan 8.310 nan 0.000 0.462 54 S N 1.039 116.721 115.700 -0.031 0.000 2.344 54 S HA 0.010 4.480 4.470 -0.000 0.000 0.217 54 S C 0.838 175.434 174.600 -0.007 0.000 1.033 54 S CA 2.046 60.236 58.200 -0.017 0.000 1.017 54 S CB -0.555 62.640 63.200 -0.008 0.000 0.941 54 S HN 1.033 nan 8.310 nan 0.000 0.430 55 T N -1.125 113.432 114.554 0.006 0.000 2.771 55 T HA 0.521 4.870 4.350 -0.000 0.000 0.281 55 T C 0.200 174.939 174.700 0.065 0.000 0.982 55 T CA -0.773 61.344 62.100 0.030 0.000 0.978 55 T CB 1.280 70.171 68.868 0.039 0.000 0.930 55 T HN 0.260 nan 8.240 nan 0.000 0.447 56 c N 2.419 121.066 118.600 0.078 0.000 3.038 56 c HA 0.204 4.773 4.570 -0.000 0.000 0.279 56 c C 1.369 175.593 174.090 0.223 0.000 1.276 56 c CA -0.468 55.949 56.329 0.146 0.000 1.697 56 c CB -1.081 41.461 42.510 0.053 0.000 2.032 56 c HN 0.973 nan 8.230 nan 0.000 0.636 57 E N 1.384 121.654 120.200 0.116 0.000 2.436 57 E HA -0.033 4.317 4.350 -0.000 0.000 0.262 57 E C -0.023 176.541 176.600 -0.060 0.000 1.063 57 E CA 0.482 56.907 56.400 0.042 0.000 0.944 57 E CB 0.598 30.315 29.700 0.027 0.000 0.950 57 E HN 0.224 nan 8.360 nan 0.000 0.444 58 S N 1.815 117.426 115.700 -0.148 0.000 2.571 58 S HA 0.283 4.753 4.470 -0.000 0.000 0.297 58 S C 0.874 175.352 174.600 -0.203 0.000 1.234 58 S CA 0.795 58.807 58.200 -0.313 0.000 1.120 58 S CB -1.007 62.079 63.200 -0.191 0.000 0.923 58 S HN 0.863 nan 8.310 nan 0.000 0.504 59 G N 3.535 112.174 108.800 -0.268 0.000 2.227 59 G HA2 -0.160 3.799 3.960 -0.000 0.000 0.168 59 G HA3 -0.160 3.799 3.960 -0.000 0.000 0.168 59 G C 0.165 175.212 174.900 0.246 0.000 1.006 59 G CA 0.027 45.144 45.100 0.027 0.000 0.684 59 G HN 0.821 nan 8.290 nan 0.000 0.489 60 S N -0.049 115.726 115.700 0.125 0.000 2.655 60 S HA 0.652 5.122 4.470 -0.000 0.000 0.265 60 S C 0.932 175.358 174.600 -0.290 0.000 1.240 60 S CA 0.103 58.382 58.200 0.131 0.000 0.986 60 S CB 1.335 64.608 63.200 0.121 0.000 0.985 60 S HN 1.212 nan 8.310 nan 0.000 0.562 61 G N -0.015 108.442 108.800 -0.571 0.000 2.476 61 G HA2 0.600 4.560 3.960 -0.000 0.000 0.286 61 G HA3 0.600 4.560 3.960 -0.000 0.000 0.286 61 G C -0.870 173.716 174.900 -0.523 0.000 1.177 61 G CA -0.567 43.685 45.100 -1.414 0.000 0.870 61 G HN 0.571 nan 8.290 nan 0.000 0.528 62 F N -1.442 118.131 119.950 -0.629 0.000 2.662 62 F HA 0.746 5.272 4.527 -0.000 0.000 0.312 62 F C 0.152 175.821 175.800 -0.217 0.000 1.113 62 F CA -0.902 56.903 58.000 -0.325 0.000 0.951 62 F CB 1.819 40.648 39.000 -0.285 0.000 1.344 62 F HN 0.666 nan 8.300 nan 0.000 0.462 63 A N 0.334 123.121 122.820 -0.054 0.000 2.664 63 A HA 0.308 4.628 4.320 -0.000 0.000 0.222 63 A C -0.252 177.373 177.584 0.068 0.000 1.320 63 A CA 0.006 51.988 52.037 -0.092 0.000 1.029 63 A CB -0.071 18.883 19.000 -0.077 0.000 1.318 63 A HN 0.774 nan 8.150 nan 0.000 0.589 64 E N 0.168 120.467 120.200 0.166 0.000 2.199 64 E HA 0.578 4.928 4.350 -0.000 0.000 0.269 64 E C -1.863 174.787 176.600 0.083 0.000 0.899 64 E CA -0.532 55.925 56.400 0.095 0.000 0.772 64 E CB 2.244 31.956 29.700 0.020 0.000 1.155 64 E HN 0.320 nan 8.360 nan 0.000 0.408 65 V N 4.043 123.956 119.914 -0.002 0.000 2.823 65 V HA 0.218 4.337 4.120 -0.000 0.000 0.296 65 V C -1.562 174.341 176.094 -0.319 0.000 1.250 65 V CA -0.540 61.638 62.300 -0.204 0.000 0.939 65 V CB 1.890 33.575 31.823 -0.230 0.000 1.062 65 V HN 0.840 nan 8.190 nan 0.000 0.433 66 Q N 4.173 123.769 119.800 -0.340 0.000 2.235 66 Q HA 0.580 4.920 4.340 -0.000 0.000 0.250 66 Q C -1.634 174.088 176.000 -0.463 0.000 0.909 66 Q CA -0.553 55.099 55.803 -0.250 0.000 0.910 66 Q CB 1.406 30.067 28.738 -0.128 0.000 1.223 66 Q HN 0.723 nan 8.270 nan 0.000 0.432 67 F N 2.954 122.894 119.950 -0.017 0.000 2.361 67 F HA 0.382 4.908 4.527 -0.001 0.000 0.364 67 F C -0.267 175.524 175.800 -0.014 0.000 1.117 67 F CA -0.740 57.252 58.000 -0.013 0.000 1.071 67 F CB 1.161 40.158 39.000 -0.005 0.000 1.188 67 F HN 0.468 nan 8.300 nan 0.000 0.464 68 N N 1.818 120.579 118.700 0.102 0.000 2.384 68 N HA 0.345 5.085 4.740 -0.000 0.000 0.301 68 N C 0.584 176.134 175.510 0.067 0.000 1.133 68 N CA -0.719 52.370 53.050 0.065 0.000 0.853 68 N CB 1.200 39.696 38.487 0.015 0.000 1.241 68 N HN 0.416 nan 8.380 nan 0.000 0.502 69 N N 0.633 119.363 118.700 0.050 0.000 2.081 69 N HA -0.073 4.666 4.740 -0.000 0.000 0.191 69 N C -0.626 174.901 175.510 0.029 0.000 1.053 69 N CA 0.947 54.022 53.050 0.041 0.000 0.846 69 N CB -0.181 38.324 38.487 0.029 0.000 1.032 69 N HN 0.565 nan 8.380 nan 0.000 0.431 70 D N 0.000 120.411 120.400 0.019 0.000 6.856 70 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 70 D CA 0.000 54.007 54.000 0.012 0.000 0.868 70 D CB 0.000 40.804 40.800 0.007 0.000 0.688 70 D HN 0.000 nan 8.370 nan 0.000 0.683