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 1t0s_1_C DATA FIRST_RESID 3 DATA SEQUENCE TFPIMSNFER DFVIQLVPVD TEDTMDQVAE KCAYHSINRR VHPQPEKILR DATA SEQUENCE VRRHEDGTLF PRGMIVSDAG LRPTETLDII FMD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.818 174.700 0.196 0.000 1.109 3 T CA 0.000 62.165 62.100 0.108 0.000 1.349 3 T CB 0.000 68.909 68.868 0.068 0.000 0.612 4 F N 5.495 125.446 119.950 0.002 0.000 2.588 4 F HA 0.678 5.205 4.527 0.000 0.000 0.314 4 F C -2.694 173.108 175.800 0.003 0.000 1.134 4 F CA -1.789 56.210 58.000 -0.002 0.000 0.961 4 F CB 2.343 41.337 39.000 -0.009 0.000 1.239 4 F HN 0.156 nan 8.300 nan 0.000 0.448 5 P HA 0.594 nan 4.420 nan 0.000 0.286 5 P C -1.409 175.669 177.300 -0.369 0.000 1.261 5 P CA -0.241 62.647 63.100 -0.354 0.000 0.821 5 P CB 2.257 33.764 31.700 -0.320 0.000 1.013 6 I N -1.049 119.446 120.570 -0.125 0.000 2.984 6 I HA 0.525 4.695 4.170 -0.000 0.000 0.303 6 I C -1.049 175.057 176.117 -0.019 0.000 1.381 6 I CA -1.352 59.927 61.300 -0.036 0.000 0.988 6 I CB 1.429 39.484 38.000 0.090 0.000 1.307 6 I HN -0.006 nan 8.210 nan 0.000 0.460 7 M N 2.491 122.086 119.600 -0.007 0.000 2.300 7 M HA 0.481 4.961 4.480 -0.000 0.000 0.348 7 M C -0.090 176.226 176.300 0.026 0.000 1.151 7 M CA -0.343 54.947 55.300 -0.017 0.000 1.046 7 M CB 1.184 33.754 32.600 -0.050 0.000 1.647 7 M HN 0.810 nan 8.290 nan 0.000 0.451 8 S N 2.628 118.350 115.700 0.037 0.000 2.422 8 S HA 0.351 4.821 4.470 -0.000 0.000 0.308 8 S C -0.244 174.414 174.600 0.097 0.000 1.097 8 S CA -0.509 57.753 58.200 0.103 0.000 1.099 8 S CB 0.088 63.385 63.200 0.162 0.000 0.976 8 S HN 0.649 nan 8.310 nan 0.000 0.471 9 N N 4.924 123.690 118.700 0.110 0.000 3.112 9 N HA 0.266 5.006 4.740 -0.000 0.000 0.270 9 N C -1.205 174.385 175.510 0.133 0.000 1.385 9 N CA -0.595 52.517 53.050 0.103 0.000 0.986 9 N CB -0.383 38.169 38.487 0.108 0.000 1.261 9 N HN 0.542 nan 8.380 nan 0.000 0.495 10 F N 1.248 121.205 119.950 0.012 0.000 2.578 10 F HA 0.036 4.563 4.527 -0.000 0.000 0.376 10 F C 1.333 177.159 175.800 0.043 0.000 1.085 10 F CA -0.016 57.990 58.000 0.009 0.000 1.260 10 F CB 0.499 39.508 39.000 0.014 0.000 1.095 10 F HN 0.347 nan 8.300 nan 0.000 0.573 11 E N 4.440 124.602 120.200 -0.065 0.000 2.442 11 E HA -0.002 4.348 4.350 -0.000 0.000 0.262 11 E C 0.627 177.400 176.600 0.289 0.000 1.004 11 E CA 0.079 56.532 56.400 0.089 0.000 0.928 11 E CB 0.353 30.077 29.700 0.040 0.000 0.937 11 E HN 0.730 nan 8.360 nan 0.000 0.446 12 R N 1.063 121.710 120.500 0.246 0.000 3.977 12 R HA -0.210 4.130 4.340 -0.000 0.000 0.428 12 R C 0.021 176.478 176.300 0.261 0.000 1.079 12 R CA 1.240 57.492 56.100 0.253 0.000 1.269 12 R CB -1.309 29.170 30.300 0.299 0.000 1.856 12 R HN 0.694 nan 8.270 nan 0.000 0.551 13 D N -0.314 120.249 120.400 0.271 0.000 2.425 13 D HA 0.173 4.813 4.640 -0.000 0.000 0.274 13 D C 0.870 177.336 176.300 0.276 0.000 1.242 13 D CA 0.161 54.319 54.000 0.265 0.000 1.060 13 D CB 0.378 41.313 40.800 0.225 0.000 1.112 13 D HN 0.037 nan 8.370 nan 0.000 0.561 14 F N -0.776 119.219 119.950 0.075 0.000 2.856 14 F HA 0.423 4.950 4.527 -0.000 0.000 0.338 14 F C -0.802 175.022 175.800 0.041 0.000 1.100 14 F CA -0.399 57.633 58.000 0.054 0.000 1.150 14 F CB 0.569 39.592 39.000 0.038 0.000 1.101 14 F HN 0.074 nan 8.300 nan 0.000 0.548 15 V N 1.911 121.458 119.914 -0.612 0.000 3.023 15 V HA 0.417 4.537 4.120 -0.000 0.000 0.294 15 V C -0.917 174.989 176.094 -0.313 0.000 1.324 15 V CA -1.204 60.735 62.300 -0.601 0.000 0.979 15 V CB 2.144 33.319 31.823 -1.081 0.000 1.093 15 V HN 0.225 nan 8.190 nan 0.000 0.434 16 I N 5.168 125.617 120.570 -0.201 0.000 2.638 16 I HA 0.391 4.561 4.170 -0.000 0.000 0.286 16 I C 0.219 176.253 176.117 -0.138 0.000 1.088 16 I CA -0.016 61.211 61.300 -0.121 0.000 1.397 16 I CB 0.992 38.927 38.000 -0.108 0.000 1.414 16 I HN 0.661 nan 8.210 nan 0.000 0.566 17 Q N 4.209 123.950 119.800 -0.098 0.000 2.451 17 Q HA 0.491 4.831 4.340 -0.000 0.000 0.281 17 Q C -1.189 174.746 176.000 -0.107 0.000 1.099 17 Q CA -1.159 54.569 55.803 -0.125 0.000 0.806 17 Q CB 2.883 31.530 28.738 -0.152 0.000 1.419 17 Q HN 0.400 nan 8.270 nan 0.000 0.427 18 L N 1.657 122.797 121.223 -0.138 0.000 2.360 18 L HA 0.335 4.675 4.340 -0.000 0.000 0.276 18 L C -1.323 175.469 176.870 -0.129 0.000 1.121 18 L CA 0.127 54.896 54.840 -0.119 0.000 0.845 18 L CB 0.846 42.832 42.059 -0.121 0.000 1.143 18 L HN 0.415 nan 8.230 nan 0.000 0.452 19 V N 6.764 126.649 119.914 -0.049 0.000 2.525 19 V HA 0.474 4.594 4.120 -0.000 0.000 0.299 19 V C -2.338 173.788 176.094 0.053 0.000 1.034 19 V CA -1.323 60.994 62.300 0.029 0.000 0.863 19 V CB 1.810 33.706 31.823 0.122 0.000 0.999 19 V HN 0.723 nan 8.190 nan 0.000 0.423 20 P HA 0.457 nan 4.420 nan 0.000 0.287 20 P C -0.865 176.498 177.300 0.106 0.000 1.281 20 P CA -0.183 62.962 63.100 0.074 0.000 0.781 20 P CB 1.324 33.068 31.700 0.072 0.000 0.903 21 V N -0.015 119.968 119.914 0.114 0.000 3.102 21 V HA 0.656 4.776 4.120 -0.000 0.000 0.312 21 V C -0.750 175.416 176.094 0.121 0.000 1.135 21 V CA -1.150 61.219 62.300 0.116 0.000 1.022 21 V CB 2.288 34.187 31.823 0.127 0.000 1.056 21 V HN 0.270 nan 8.190 nan 0.000 0.436 22 D N 0.963 121.410 120.400 0.078 0.000 2.253 22 D HA 0.445 5.085 4.640 -0.000 0.000 0.249 22 D C 1.317 177.634 176.300 0.028 0.000 1.049 22 D CA 0.370 54.406 54.000 0.059 0.000 0.929 22 D CB 1.994 42.812 40.800 0.029 0.000 1.176 22 D HN 1.012 nan 8.370 nan 0.000 0.437 23 T N -0.189 114.365 114.554 0.000 0.000 3.320 23 T HA 0.013 4.363 4.350 -0.000 0.000 0.258 23 T C 0.518 175.163 174.700 -0.092 0.000 1.176 23 T CA 0.466 62.508 62.100 -0.095 0.000 1.037 23 T CB -0.073 68.724 68.868 -0.119 0.000 0.958 23 T HN 0.359 nan 8.240 nan 0.000 0.545 24 E N 0.183 120.352 120.200 -0.053 0.000 2.571 24 E HA 0.153 4.503 4.350 -0.000 0.000 0.222 24 E C -0.177 176.399 176.600 -0.040 0.000 0.904 24 E CA -0.227 56.143 56.400 -0.050 0.000 1.157 24 E CB 0.183 29.863 29.700 -0.034 0.000 1.158 24 E HN 0.554 nan 8.360 nan 0.000 0.540 25 D N 2.688 123.071 120.400 -0.028 0.000 2.449 25 D HA 0.009 4.649 4.640 -0.000 0.000 0.236 25 D C 0.680 176.962 176.300 -0.030 0.000 1.149 25 D CA 0.694 54.684 54.000 -0.017 0.000 0.878 25 D CB 0.973 41.775 40.800 0.004 0.000 1.198 25 D HN 0.014 nan 8.370 nan 0.000 0.446 26 T N -0.898 113.645 114.554 -0.019 0.000 2.913 26 T HA 0.136 4.486 4.350 -0.000 0.000 0.287 26 T C 1.712 176.406 174.700 -0.009 0.000 1.008 26 T CA -0.911 61.176 62.100 -0.022 0.000 1.067 26 T CB 0.973 69.835 68.868 -0.010 0.000 0.996 26 T HN 0.091 nan 8.240 nan 0.000 0.513 27 M N 1.152 120.746 119.600 -0.010 0.000 2.146 27 M HA -0.152 4.328 4.480 -0.000 0.000 0.256 27 M C 1.653 177.970 176.300 0.029 0.000 1.075 27 M CA 1.557 56.867 55.300 0.017 0.000 1.082 27 M CB -1.442 31.187 32.600 0.049 0.000 1.355 27 M HN 0.723 nan 8.290 nan 0.000 0.402 28 D N -0.077 120.337 120.400 0.023 0.000 2.149 28 D HA -0.167 4.473 4.640 -0.000 0.000 0.198 28 D C 2.095 178.414 176.300 0.032 0.000 0.990 28 D CA 1.169 55.185 54.000 0.026 0.000 0.839 28 D CB -0.105 40.707 40.800 0.020 0.000 0.948 28 D HN 0.566 nan 8.370 nan 0.000 0.460 29 Q N 0.061 119.875 119.800 0.025 0.000 2.137 29 Q HA -0.043 4.297 4.340 -0.000 0.000 0.198 29 Q C 2.471 178.497 176.000 0.045 0.000 0.960 29 Q CA 0.457 56.276 55.803 0.026 0.000 0.847 29 Q CB 0.249 28.995 28.738 0.013 0.000 0.915 29 Q HN 0.119 nan 8.270 nan 0.000 0.448 30 V N 1.343 121.287 119.914 0.050 0.000 2.237 30 V HA -0.305 3.815 4.120 -0.000 0.000 0.245 30 V C 2.355 178.515 176.094 0.109 0.000 1.046 30 V CA 2.008 64.353 62.300 0.076 0.000 1.007 30 V CB -1.098 30.766 31.823 0.068 0.000 0.638 30 V HN 0.406 nan 8.190 nan 0.000 0.445 31 A N -0.608 122.272 122.820 0.101 0.000 1.986 31 A HA -0.324 3.996 4.320 -0.000 0.000 0.220 31 A C 2.209 179.906 177.584 0.189 0.000 1.171 31 A CA 2.325 54.447 52.037 0.143 0.000 0.640 31 A CB -0.578 18.456 19.000 0.056 0.000 0.811 31 A HN 0.652 nan 8.150 nan 0.000 0.451 32 E N -0.217 120.052 120.200 0.114 0.000 2.051 32 E HA -0.175 4.175 4.350 -0.000 0.000 0.192 32 E C 2.029 178.676 176.600 0.079 0.000 0.991 32 E CA 1.538 57.991 56.400 0.088 0.000 0.799 32 E CB -0.065 29.661 29.700 0.043 0.000 0.748 32 E HN 0.641 nan 8.360 nan 0.000 0.449 33 K N -0.303 120.146 120.400 0.081 0.000 2.057 33 K HA -0.126 4.194 4.320 -0.000 0.000 0.207 33 K C 2.332 179.003 176.600 0.118 0.000 1.049 33 K CA 1.366 57.702 56.287 0.082 0.000 0.931 33 K CB -0.191 32.368 32.500 0.099 0.000 0.714 33 K HN 0.273 nan 8.250 nan 0.000 0.440 34 C N 0.795 120.201 119.300 0.176 0.000 2.429 34 C HA -0.056 4.404 4.460 -0.000 0.000 0.277 34 C C 2.908 177.867 174.990 -0.051 0.000 1.262 34 C CA 0.717 59.857 59.018 0.204 0.000 1.733 34 C CB -0.947 27.016 27.740 0.371 0.000 2.010 34 C HN 0.531 nan 8.230 nan 0.000 0.483 35 A N -0.514 122.292 122.820 -0.023 0.000 2.024 35 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 35 A C 1.973 179.408 177.584 -0.248 0.000 1.164 35 A CA 1.710 53.525 52.037 -0.370 0.000 0.643 35 A CB -0.894 18.154 19.000 0.081 0.000 0.806 35 A HN 0.684 nan 8.150 nan 0.000 0.451 36 Y N 0.331 120.469 120.300 -0.270 0.000 2.293 36 Y HA -0.168 4.382 4.550 -0.000 0.000 0.291 36 Y C 1.822 177.507 175.900 -0.357 0.000 1.137 36 Y CA 1.741 59.652 58.100 -0.315 0.000 1.202 36 Y CB -0.297 37.928 38.460 -0.392 0.000 0.990 36 Y HN 0.525 nan 8.280 nan 0.000 0.537 37 H N -1.056 117.847 119.070 -0.279 0.000 2.538 37 H HA 0.326 4.882 4.556 0.000 0.000 0.286 37 H C 1.012 176.146 175.328 -0.324 0.000 1.035 37 H CA 0.705 56.547 56.048 -0.343 0.000 1.169 37 H CB 0.450 30.083 29.762 -0.215 0.000 1.417 37 H HN 0.313 nan 8.280 nan 0.000 0.567 38 S N -0.619 114.871 115.700 -0.350 0.000 3.552 38 S HA 0.131 4.601 4.470 -0.000 0.000 0.251 38 S C 0.571 174.988 174.600 -0.305 0.000 1.119 38 S CA -0.355 57.596 58.200 -0.413 0.000 0.830 38 S CB 1.179 63.813 63.200 -0.943 0.000 0.946 38 S HN 0.007 nan 8.310 nan 0.000 0.470 39 I N 4.270 124.627 120.570 -0.356 0.000 2.648 39 I HA 0.154 4.324 4.170 -0.000 0.000 0.284 39 I C 0.599 176.682 176.117 -0.058 0.000 1.153 39 I CA 0.657 61.892 61.300 -0.109 0.000 1.426 39 I CB -0.473 37.514 38.000 -0.022 0.000 1.381 39 I HN 0.442 nan 8.210 nan 0.000 0.571 40 N N 3.932 122.617 118.700 -0.025 0.000 2.863 40 N HA -0.217 4.523 4.740 -0.000 0.000 0.245 40 N C 1.080 176.558 175.510 -0.053 0.000 1.001 40 N CA 1.236 54.268 53.050 -0.029 0.000 0.901 40 N CB -0.500 37.989 38.487 0.003 0.000 1.124 40 N HN 0.674 nan 8.380 nan 0.000 0.582 41 R N 0.399 120.857 120.500 -0.070 0.000 2.098 41 R HA 0.197 4.537 4.340 -0.000 0.000 0.203 41 R C 1.474 177.743 176.300 -0.051 0.000 1.166 41 R CA 1.007 57.069 56.100 -0.063 0.000 1.090 41 R CB 0.298 30.551 30.300 -0.078 0.000 0.992 41 R HN 0.279 nan 8.270 nan 0.000 0.477 42 R N -0.198 120.279 120.500 -0.039 0.000 2.534 42 R HA 0.302 4.642 4.340 -0.000 0.000 0.438 42 R C -1.294 175.001 176.300 -0.008 0.000 0.913 42 R CA -0.159 55.929 56.100 -0.020 0.000 1.130 42 R CB 0.883 31.225 30.300 0.071 0.000 1.611 42 R HN -0.101 nan 8.270 nan 0.000 0.571 43 V N 1.521 121.411 119.914 -0.040 0.000 2.711 43 V HA 0.290 4.410 4.120 -0.000 0.000 0.304 43 V C -0.965 175.140 176.094 0.018 0.000 1.097 43 V CA -1.008 61.326 62.300 0.058 0.000 0.906 43 V CB 1.813 33.768 31.823 0.221 0.000 1.015 43 V HN 0.329 nan 8.190 nan 0.000 0.427 44 H N 4.446 123.586 119.070 0.116 0.000 2.848 44 H HA 0.373 4.929 4.556 -0.000 0.000 0.317 44 H C -2.277 173.121 175.328 0.117 0.000 1.046 44 H CA -1.076 55.018 56.048 0.077 0.000 1.470 44 H CB 0.434 30.208 29.762 0.021 0.000 1.483 44 H HN 0.426 nan 8.280 nan 0.000 0.548 45 P HA 0.054 nan 4.420 nan 0.000 0.271 45 P C -0.631 176.766 177.300 0.161 0.000 1.244 45 P CA -0.197 63.051 63.100 0.247 0.000 0.793 45 P CB 0.603 32.408 31.700 0.175 0.000 0.984 46 Q N 0.349 120.283 119.800 0.222 0.000 3.825 46 Q HA 0.160 4.500 4.340 -0.000 0.000 0.218 46 Q C -2.128 173.972 176.000 0.166 0.000 0.882 46 Q CA -1.051 54.803 55.803 0.086 0.000 0.766 46 Q CB 0.971 29.581 28.738 -0.212 0.000 1.497 46 Q HN 0.280 nan 8.270 nan 0.000 0.428 47 P HA -0.252 nan 4.420 nan 0.000 0.216 47 P C 1.216 178.568 177.300 0.087 0.000 1.150 47 P CA 1.047 64.211 63.100 0.107 0.000 0.843 47 P CB 0.391 32.136 31.700 0.076 0.000 0.787 48 E N 0.496 120.734 120.200 0.062 0.000 2.130 48 E HA -0.182 4.168 4.350 -0.000 0.000 0.196 48 E C 0.352 176.990 176.600 0.064 0.000 0.998 48 E CA 1.252 57.679 56.400 0.045 0.000 0.806 48 E CB -0.021 29.690 29.700 0.019 0.000 0.738 48 E HN 0.320 nan 8.360 nan 0.000 0.459 49 K N -0.195 120.265 120.400 0.101 0.000 2.168 49 K HA 0.414 4.734 4.320 -0.000 0.000 0.239 49 K C -0.453 176.249 176.600 0.170 0.000 0.999 49 K CA -0.911 55.460 56.287 0.140 0.000 0.900 49 K CB 1.280 33.894 32.500 0.190 0.000 1.111 49 K HN -0.129 nan 8.250 nan 0.000 0.452 50 I N 1.397 122.047 120.570 0.135 0.000 2.493 50 I HA 0.262 4.432 4.170 -0.000 0.000 0.298 50 I C -0.449 175.695 176.117 0.046 0.000 0.998 50 I CA -0.473 60.880 61.300 0.090 0.000 1.137 50 I CB 1.385 39.418 38.000 0.054 0.000 1.310 50 I HN 0.319 nan 8.210 nan 0.000 0.445 51 L N 5.880 127.095 121.223 -0.014 0.000 2.326 51 L HA 0.537 4.877 4.340 -0.000 0.000 0.278 51 L C 0.043 176.857 176.870 -0.093 0.000 1.092 51 L CA -0.697 54.058 54.840 -0.141 0.000 0.810 51 L CB 0.375 42.330 42.059 -0.173 0.000 1.153 51 L HN 0.465 nan 8.230 nan 0.000 0.439 52 R N 2.195 122.617 120.500 -0.129 0.000 2.854 52 R HA 0.718 5.058 4.340 -0.000 0.000 0.271 52 R C -1.233 175.024 176.300 -0.072 0.000 0.994 52 R CA -0.914 55.148 56.100 -0.064 0.000 0.945 52 R CB 2.315 32.589 30.300 -0.043 0.000 1.194 52 R HN 0.282 nan 8.270 nan 0.000 0.476 53 V N 2.559 122.483 119.914 0.016 0.000 2.443 53 V HA 0.516 4.636 4.120 -0.000 0.000 0.293 53 V C -0.125 176.068 176.094 0.165 0.000 1.021 53 V CA -0.921 61.421 62.300 0.069 0.000 0.848 53 V CB 1.678 33.569 31.823 0.114 0.000 0.998 53 V HN 0.715 nan 8.190 nan 0.000 0.424 54 R N 3.269 123.799 120.500 0.050 0.000 2.803 54 R HA 0.731 5.071 4.340 -0.000 0.000 0.276 54 R C -0.248 176.038 176.300 -0.024 0.000 0.978 54 R CA -0.986 55.044 56.100 -0.116 0.000 0.939 54 R CB 2.074 32.252 30.300 -0.202 0.000 1.179 54 R HN 0.608 nan 8.270 nan 0.000 0.472 55 R N 1.485 121.895 120.500 -0.151 0.000 2.537 55 R HA -0.047 4.293 4.340 -0.000 0.000 0.280 55 R C 0.444 176.763 176.300 0.030 0.000 1.058 55 R CA -0.088 56.059 56.100 0.078 0.000 1.057 55 R CB 0.446 30.793 30.300 0.079 0.000 0.973 55 R HN 0.825 nan 8.270 nan 0.000 0.438 56 H N 3.539 122.620 119.070 0.018 0.000 2.403 56 H HA -0.106 4.450 4.556 -0.000 0.000 0.298 56 H C 1.246 176.570 175.328 -0.006 0.000 1.059 56 H CA 1.984 58.031 56.048 -0.001 0.000 1.363 56 H CB 0.392 30.161 29.762 0.011 0.000 1.410 56 H HN 0.820 nan 8.280 nan 0.000 0.528 57 E N 0.364 120.680 120.200 0.193 0.000 2.058 57 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 57 E C 1.091 177.713 176.600 0.037 0.000 0.997 57 E CA 2.051 58.530 56.400 0.131 0.000 0.801 57 E CB 0.135 29.892 29.700 0.096 0.000 0.746 57 E HN 0.698 nan 8.360 nan 0.000 0.450 58 D N -2.640 117.756 120.400 -0.007 0.000 2.449 58 D HA 0.158 4.798 4.640 -0.000 0.000 0.210 58 D C 1.059 177.301 176.300 -0.096 0.000 1.094 58 D CA 0.549 54.522 54.000 -0.045 0.000 0.846 58 D CB 0.682 41.460 40.800 -0.036 0.000 1.003 58 D HN 0.282 nan 8.370 nan 0.000 0.504 59 G N 0.016 108.736 108.800 -0.133 0.000 2.137 59 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.237 59 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.237 59 G C 0.180 174.955 174.900 -0.208 0.000 1.002 59 G CA 0.220 45.216 45.100 -0.173 0.000 0.702 59 G HN 0.365 nan 8.290 nan 0.000 0.515 60 T N 1.287 115.675 114.554 -0.276 0.000 2.769 60 T HA 0.392 4.742 4.350 -0.000 0.000 0.293 60 T C 0.507 174.830 174.700 -0.629 0.000 0.931 60 T CA -0.059 61.795 62.100 -0.410 0.000 1.139 60 T CB 1.253 69.843 68.868 -0.463 0.000 0.881 60 T HN 0.521 nan 8.240 nan 0.000 0.532 61 L N 5.470 126.451 121.223 -0.403 0.000 2.367 61 L HA 0.452 4.792 4.340 -0.000 0.000 0.275 61 L C -0.926 175.753 176.870 -0.318 0.000 1.129 61 L CA -0.104 54.549 54.840 -0.312 0.000 0.839 61 L CB -0.303 41.667 42.059 -0.147 0.000 1.133 61 L HN 0.403 nan 8.230 nan 0.000 0.453 62 F N 5.744 125.684 119.950 -0.018 0.000 2.422 62 F HA 0.574 5.101 4.527 -0.000 0.000 0.333 62 F C -1.654 174.137 175.800 -0.015 0.000 1.095 62 F CA -2.435 55.557 58.000 -0.014 0.000 1.038 62 F CB 0.349 39.343 39.000 -0.010 0.000 1.156 62 F HN 0.474 nan 8.300 nan 0.000 0.483 63 P HA 0.103 nan 4.420 nan 0.000 0.270 63 P C 0.582 177.930 177.300 0.080 0.000 1.221 63 P CA 0.048 63.208 63.100 0.100 0.000 0.788 63 P CB 0.676 32.422 31.700 0.077 0.000 0.904 64 R N 0.794 121.323 120.500 0.048 0.000 2.119 64 R HA 0.013 4.353 4.340 -0.000 0.000 0.222 64 R C 1.947 178.260 176.300 0.022 0.000 1.088 64 R CA 1.398 57.519 56.100 0.034 0.000 0.984 64 R CB -0.652 29.663 30.300 0.025 0.000 0.884 64 R HN 0.579 nan 8.270 nan 0.000 0.447 65 G N 0.140 108.950 108.800 0.017 0.000 3.189 65 G HA2 0.048 4.008 3.960 -0.000 0.000 0.225 65 G HA3 0.048 4.008 3.960 -0.000 0.000 0.225 65 G C 0.385 175.280 174.900 -0.008 0.000 1.159 65 G CA -0.481 44.622 45.100 0.004 0.000 0.763 65 G HN 0.071 nan 8.290 nan 0.000 0.549 66 M N 2.273 121.869 119.600 -0.007 0.000 2.219 66 M HA 0.406 4.886 4.480 -0.000 0.000 0.353 66 M C 0.111 176.362 176.300 -0.081 0.000 1.304 66 M CA -0.322 54.954 55.300 -0.040 0.000 1.115 66 M CB 0.640 33.220 32.600 -0.033 0.000 1.664 66 M HN 0.168 nan 8.290 nan 0.000 0.459 67 I N 2.652 123.165 120.570 -0.096 0.000 2.428 67 I HA 0.244 4.414 4.170 -0.000 0.000 0.296 67 I C 0.964 176.979 176.117 -0.170 0.000 0.985 67 I CA -1.179 60.056 61.300 -0.109 0.000 1.260 67 I CB 1.190 39.140 38.000 -0.084 0.000 1.389 67 I HN 0.545 nan 8.210 nan 0.000 0.484 68 V N 3.565 123.376 119.914 -0.172 0.000 2.357 68 V HA -0.320 3.800 4.120 -0.000 0.000 0.257 68 V C 2.578 178.499 176.094 -0.288 0.000 1.082 68 V CA 2.628 64.789 62.300 -0.232 0.000 1.078 68 V CB -0.930 30.784 31.823 -0.182 0.000 0.663 68 V HN 1.056 nan 8.190 nan 0.000 0.455 69 S N -1.051 114.513 115.700 -0.226 0.000 2.447 69 S HA -0.179 4.291 4.470 -0.000 0.000 0.233 69 S C 1.560 176.050 174.600 -0.184 0.000 1.006 69 S CA 1.560 59.632 58.200 -0.214 0.000 0.957 69 S CB -0.311 62.801 63.200 -0.147 0.000 0.773 69 S HN 0.713 nan 8.310 nan 0.000 0.507 70 D N 0.668 120.962 120.400 -0.176 0.000 2.380 70 D HA 0.260 4.900 4.640 -0.000 0.000 0.212 70 D C 1.856 178.056 176.300 -0.166 0.000 1.021 70 D CA 0.776 54.691 54.000 -0.141 0.000 0.884 70 D CB -0.306 40.431 40.800 -0.105 0.000 1.001 70 D HN 0.444 nan 8.370 nan 0.000 0.506 71 A N 0.720 123.373 122.820 -0.278 0.000 2.248 71 A HA 0.266 4.586 4.320 -0.000 0.000 0.210 71 A C 1.806 179.272 177.584 -0.197 0.000 1.174 71 A CA 1.536 53.342 52.037 -0.385 0.000 0.750 71 A CB -0.626 17.868 19.000 -0.842 0.000 0.780 71 A HN 0.290 nan 8.150 nan 0.000 0.478 72 G N -0.554 108.150 108.800 -0.160 0.000 4.610 72 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.323 72 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.323 72 G C 0.405 175.242 174.900 -0.105 0.000 1.377 72 G CA 0.085 45.127 45.100 -0.097 0.000 1.023 72 G HN 1.444 nan 8.290 nan 0.000 0.755 73 L N -0.582 120.636 121.223 -0.007 0.000 0.651 73 L HA -0.140 4.200 4.340 -0.000 0.000 0.358 73 L C 0.516 177.508 176.870 0.203 0.000 1.004 73 L CA 0.551 55.449 54.840 0.097 0.000 1.222 73 L CB -0.223 41.889 42.059 0.088 0.000 0.111 73 L HN 0.831 nan 8.230 nan 0.000 0.117 74 R N 3.811 124.447 120.500 0.226 0.000 2.368 74 R HA 0.440 4.780 4.340 -0.000 0.000 0.302 74 R C -2.131 174.309 176.300 0.234 0.000 1.002 74 R CA -1.694 54.532 56.100 0.211 0.000 0.929 74 R CB 0.919 31.285 30.300 0.109 0.000 1.073 74 R HN 0.338 nan 8.270 nan 0.000 0.464 75 P HA -0.110 nan 4.420 nan 0.000 0.262 75 P C -0.393 176.779 177.300 -0.213 0.000 1.182 75 P CA 0.653 63.570 63.100 -0.305 0.000 0.761 75 P CB 0.781 32.336 31.700 -0.243 0.000 0.795 76 T N -1.173 113.201 114.554 -0.299 0.000 5.688 76 T HA -0.196 4.154 4.350 -0.000 0.000 0.271 76 T C 0.421 175.081 174.700 -0.067 0.000 2.206 76 T CA 1.100 63.105 62.100 -0.159 0.000 3.756 76 T CB -1.968 66.833 68.868 -0.112 0.000 0.647 76 T HN 0.622 nan 8.240 nan 0.000 1.008 77 E N 2.709 122.905 120.200 -0.006 0.000 2.708 77 E HA 0.171 4.521 4.350 -0.000 0.000 0.260 77 E C 0.027 176.661 176.600 0.058 0.000 0.937 77 E CA 0.966 57.405 56.400 0.066 0.000 0.953 77 E CB 0.379 30.173 29.700 0.155 0.000 0.915 77 E HN 0.385 nan 8.360 nan 0.000 0.487 78 T N 5.099 119.682 114.554 0.048 0.000 2.889 78 T HA 0.482 4.832 4.350 -0.000 0.000 0.291 78 T C -0.191 174.582 174.700 0.121 0.000 0.995 78 T CA -0.427 61.693 62.100 0.034 0.000 1.092 78 T CB 0.310 69.134 68.868 -0.074 0.000 0.954 78 T HN 0.339 nan 8.240 nan 0.000 0.506 79 L N 2.413 123.710 121.223 0.124 0.000 2.422 79 L HA 0.483 4.823 4.340 -0.000 0.000 0.264 79 L C -0.623 176.326 176.870 0.131 0.000 0.984 79 L CA -1.142 53.793 54.840 0.160 0.000 0.819 79 L CB 2.270 44.429 42.059 0.167 0.000 1.330 79 L HN 0.511 nan 8.230 nan 0.000 0.410 80 D N 2.726 123.188 120.400 0.103 0.000 2.177 80 D HA 0.501 5.141 4.640 -0.000 0.000 0.247 80 D C -0.707 175.552 176.300 -0.069 0.000 1.063 80 D CA -0.165 53.853 54.000 0.029 0.000 0.867 80 D CB 2.773 43.568 40.800 -0.007 0.000 1.168 80 D HN 0.089 nan 8.370 nan 0.000 0.445 81 I N 3.334 123.778 120.570 -0.210 0.000 2.382 81 I HA 0.295 4.465 4.170 -0.000 0.000 0.285 81 I C 0.197 175.933 176.117 -0.634 0.000 1.007 81 I CA -0.558 60.475 61.300 -0.445 0.000 1.142 81 I CB 1.047 38.630 38.000 -0.696 0.000 1.289 81 I HN 0.209 nan 8.210 nan 0.000 0.453 82 I N 0.816 121.117 120.570 -0.449 0.000 2.957 82 I HA 0.618 4.788 4.170 -0.000 0.000 0.310 82 I C -1.007 174.884 176.117 -0.377 0.000 1.063 82 I CA -0.926 60.148 61.300 -0.377 0.000 1.033 82 I CB 1.902 39.811 38.000 -0.152 0.000 1.230 82 I HN 0.075 nan 8.210 nan 0.000 0.447 83 F N 3.415 123.307 119.950 -0.096 0.000 2.420 83 F HA 0.585 5.112 4.527 -0.000 0.000 0.352 83 F C 0.501 176.283 175.800 -0.031 0.000 1.108 83 F CA 0.116 58.090 58.000 -0.043 0.000 1.162 83 F CB 1.131 40.125 39.000 -0.010 0.000 1.118 83 F HN 0.434 nan 8.300 nan 0.000 0.510 84 M N 1.159 120.844 119.600 0.142 0.000 3.528 84 M HA 0.379 4.859 4.480 -0.000 0.000 0.379 84 M C -1.323 175.021 176.300 0.074 0.000 1.684 84 M CA -0.773 54.575 55.300 0.080 0.000 0.776 84 M CB 1.703 34.320 32.600 0.029 0.000 2.539 84 M HN 0.287 nan 8.290 nan 0.000 0.445 85 D N 0.000 120.427 120.400 0.044 0.000 6.856 85 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 85 D CA 0.000 54.023 54.000 0.038 0.000 0.868 85 D CB 0.000 40.817 40.800 0.028 0.000 0.688 85 D HN 0.000 nan 8.370 nan 0.000 0.683