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 2vpf_1_G DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPK 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 13 E HA 0.000 nan 4.350 nan 0.000 0.291 13 E C 0.000 176.610 176.600 0.017 0.000 1.382 13 E CA 0.000 56.408 56.400 0.013 0.000 0.976 13 E CB 0.000 29.707 29.700 0.012 0.000 0.812 14 V N 2.406 122.332 119.914 0.020 0.000 2.488 14 V HA 0.387 4.508 4.120 0.002 0.000 0.277 14 V C 0.909 177.021 176.094 0.030 0.000 1.046 14 V CA -0.731 61.584 62.300 0.027 0.000 0.986 14 V CB 1.353 33.194 31.823 0.030 0.000 0.989 14 V HN 0.766 nan 8.190 nan 0.000 0.475 15 V N 5.977 125.911 119.914 0.033 0.000 2.521 15 V HA 0.131 4.252 4.120 0.002 0.000 0.286 15 V C 0.606 176.729 176.094 0.048 0.000 1.034 15 V CA -0.543 61.776 62.300 0.032 0.000 1.045 15 V CB 0.272 32.110 31.823 0.026 0.000 0.974 15 V HN 0.833 nan 8.190 nan 0.000 0.480 16 K N 3.274 123.702 120.400 0.046 0.000 2.258 16 K HA 0.141 4.462 4.320 0.002 0.000 0.264 16 K C 0.791 177.444 176.600 0.089 0.000 1.007 16 K CA -0.223 56.109 56.287 0.075 0.000 0.941 16 K CB 0.460 32.999 32.500 0.064 0.000 0.966 16 K HN 0.590 nan 8.250 nan 0.000 0.480 17 F N 2.593 122.557 119.950 0.022 0.000 2.065 17 F HA -0.285 4.243 4.527 0.001 0.000 0.298 17 F C 1.683 177.516 175.800 0.054 0.000 1.112 17 F CA 1.765 59.783 58.000 0.029 0.000 1.212 17 F CB 0.020 39.018 39.000 -0.004 0.000 0.975 17 F HN 0.458 nan 8.300 nan 0.000 0.476 18 M N 0.110 119.636 119.600 -0.123 0.000 2.229 18 M HA -0.166 4.315 4.480 0.002 0.000 0.264 18 M C 1.873 178.096 176.300 -0.128 0.000 1.063 18 M CA 1.543 56.728 55.300 -0.191 0.000 1.114 18 M CB -1.429 31.178 32.600 0.011 0.000 1.387 18 M HN 0.239 nan 8.290 nan 0.000 0.420 19 D N 0.329 120.684 120.400 -0.075 0.000 2.097 19 D HA -0.106 4.535 4.640 0.002 0.000 0.195 19 D C 1.943 178.201 176.300 -0.070 0.000 0.989 19 D CA 1.199 55.168 54.000 -0.051 0.000 0.827 19 D CB 0.174 40.962 40.800 -0.021 0.000 0.966 19 D HN 0.159 nan 8.370 nan 0.000 0.456 20 V N 0.199 120.059 119.914 -0.089 0.000 2.343 20 V HA -0.249 3.872 4.120 0.002 0.000 0.247 20 V C 2.288 178.330 176.094 -0.087 0.000 1.051 20 V CA 1.807 64.064 62.300 -0.071 0.000 1.036 20 V CB -1.142 30.657 31.823 -0.040 0.000 0.654 20 V HN 0.248 nan 8.190 nan 0.000 0.451 21 Y N 1.395 121.477 120.300 -0.364 0.000 2.128 21 Y HA -0.305 4.246 4.550 0.001 0.000 0.284 21 Y C 2.677 178.488 175.900 -0.148 0.000 1.154 21 Y CA 2.227 60.130 58.100 -0.329 0.000 1.149 21 Y CB -0.315 37.772 38.460 -0.622 0.000 0.976 21 Y HN 0.303 nan 8.280 nan 0.000 0.505 22 Q N -0.545 119.184 119.800 -0.118 0.000 2.083 22 Q HA -0.131 4.210 4.340 0.002 0.000 0.198 22 Q C 2.321 178.237 176.000 -0.140 0.000 0.969 22 Q CA 1.512 57.221 55.803 -0.157 0.000 0.838 22 Q CB -0.158 28.530 28.738 -0.083 0.000 0.900 22 Q HN 0.421 nan 8.270 nan 0.000 0.436 23 R N 0.181 120.625 120.500 -0.093 0.000 2.148 23 R HA -0.048 4.293 4.340 0.002 0.000 0.223 23 R C 2.278 178.592 176.300 0.024 0.000 1.088 23 R CA 1.425 57.489 56.100 -0.060 0.000 0.985 23 R CB 0.047 30.331 30.300 -0.026 0.000 0.880 23 R HN 0.225 nan 8.270 nan 0.000 0.451 24 S N -1.252 114.453 115.700 0.008 0.000 2.517 24 S HA 0.004 4.475 4.470 0.002 0.000 0.214 24 S C 0.374 175.011 174.600 0.061 0.000 0.991 24 S CA -0.529 57.700 58.200 0.047 0.000 0.906 24 S CB -0.063 63.145 63.200 0.014 0.000 0.789 24 S HN 0.235 nan 8.310 nan 0.000 0.513 25 Y N 2.338 122.578 120.300 -0.099 0.000 2.497 25 Y HA 0.267 4.818 4.550 0.002 0.000 0.334 25 Y C 0.886 176.833 175.900 0.078 0.000 1.199 25 Y CA -1.094 56.945 58.100 -0.101 0.000 1.425 25 Y CB 0.347 38.647 38.460 -0.266 0.000 1.291 25 Y HN 0.350 nan 8.280 nan 0.000 0.562 26 c N 9.507 127.797 118.600 -0.517 0.000 1.694 26 c HA 0.024 4.595 4.570 0.002 0.000 0.433 26 c C -0.209 173.901 174.090 0.032 0.000 1.519 26 c CA 1.031 57.170 56.329 -0.317 0.000 1.542 26 c CB -2.623 39.544 42.510 -0.571 0.000 2.847 26 c HN 1.000 nan 8.230 nan 0.000 0.589 27 H N 3.563 122.595 119.070 -0.062 0.000 2.935 27 H HA 0.414 4.971 4.556 0.002 0.000 0.297 27 H C -3.470 171.858 175.328 -0.001 0.000 1.423 27 H CA -1.511 54.534 56.048 -0.005 0.000 1.161 27 H CB 0.538 30.312 29.762 0.020 0.000 1.841 27 H HN 0.281 nan 8.280 nan 0.000 0.506 28 P HA 0.338 nan 4.420 nan 0.000 0.276 28 P C -0.398 176.823 177.300 -0.132 0.000 1.243 28 P CA -0.018 63.045 63.100 -0.062 0.000 0.768 28 P CB 0.652 32.383 31.700 0.052 0.000 0.856 29 I N 0.977 121.431 120.570 -0.194 0.000 2.785 29 I HA 0.310 4.481 4.170 0.002 0.000 0.302 29 I C -0.035 176.027 176.117 -0.091 0.000 1.069 29 I CA -1.364 59.853 61.300 -0.139 0.000 1.045 29 I CB 2.115 39.980 38.000 -0.225 0.000 1.236 29 I HN 0.214 nan 8.210 nan 0.000 0.429 30 E N 4.026 124.193 120.200 -0.053 0.000 2.351 30 E HA 0.179 4.530 4.350 0.002 0.000 0.266 30 E C -1.307 175.248 176.600 -0.075 0.000 1.031 30 E CA 0.214 56.578 56.400 -0.060 0.000 0.911 30 E CB 0.566 30.241 29.700 -0.041 0.000 0.986 30 E HN 0.569 nan 8.360 nan 0.000 0.446 31 T N 5.387 119.885 114.554 -0.094 0.000 2.861 31 T HA 0.284 4.635 4.350 0.002 0.000 0.287 31 T C -0.684 173.955 174.700 -0.102 0.000 1.003 31 T CA -0.808 61.234 62.100 -0.097 0.000 0.977 31 T CB 0.848 69.645 68.868 -0.118 0.000 0.996 31 T HN 0.339 nan 8.240 nan 0.000 0.448 32 L N 3.759 124.931 121.223 -0.086 0.000 2.261 32 L HA 0.459 4.800 4.340 0.002 0.000 0.289 32 L C -0.285 176.529 176.870 -0.094 0.000 1.059 32 L CA -0.255 54.531 54.840 -0.091 0.000 0.816 32 L CB 0.610 42.629 42.059 -0.067 0.000 1.191 32 L HN 0.447 nan 8.230 nan 0.000 0.431 33 V N 2.901 122.738 119.914 -0.127 0.000 2.459 33 V HA 0.214 4.335 4.120 0.002 0.000 0.295 33 V C 0.052 176.082 176.094 -0.106 0.000 1.029 33 V CA -0.982 61.249 62.300 -0.114 0.000 0.874 33 V CB 2.373 34.110 31.823 -0.144 0.000 0.985 33 V HN 0.658 nan 8.190 nan 0.000 0.438 34 D N 2.762 123.139 120.400 -0.038 0.000 2.383 34 D HA 0.217 4.858 4.640 0.002 0.000 0.252 34 D C 1.069 177.394 176.300 0.042 0.000 1.166 34 D CA 0.058 54.068 54.000 0.016 0.000 0.879 34 D CB 0.881 41.725 40.800 0.074 0.000 1.164 34 D HN 0.453 nan 8.370 nan 0.000 0.462 35 I N 3.172 123.767 120.570 0.041 0.000 2.202 35 I HA -0.176 3.995 4.170 0.002 0.000 0.242 35 I C 1.879 178.080 176.117 0.140 0.000 1.091 35 I CA 0.542 61.867 61.300 0.041 0.000 1.368 35 I CB -0.293 37.552 38.000 -0.258 0.000 1.058 35 I HN 0.543 nan 8.210 nan 0.000 0.410 36 F N 2.139 122.155 119.950 0.110 0.000 2.202 36 F HA -0.304 4.224 4.527 0.002 0.000 0.301 36 F C 2.698 178.594 175.800 0.160 0.000 1.082 36 F CA 2.091 60.224 58.000 0.222 0.000 1.313 36 F CB -0.489 38.667 39.000 0.259 0.000 1.024 36 F HN 0.178 nan 8.300 nan 0.000 0.495 37 Q N -0.197 119.610 119.800 0.011 0.000 2.167 37 Q HA -0.181 4.160 4.340 0.002 0.000 0.202 37 Q C 1.516 177.450 176.000 -0.110 0.000 0.970 37 Q CA 1.745 57.486 55.803 -0.104 0.000 0.855 37 Q CB -0.437 28.297 28.738 -0.007 0.000 0.911 37 Q HN 0.342 nan 8.270 nan 0.000 0.438 38 E N -0.357 119.838 120.200 -0.008 0.000 2.371 38 E HA -0.028 4.323 4.350 0.002 0.000 0.194 38 E C -0.274 176.200 176.600 -0.210 0.000 1.012 38 E CA 0.501 56.874 56.400 -0.045 0.000 0.860 38 E CB 0.375 30.160 29.700 0.142 0.000 0.811 38 E HN 0.468 nan 8.360 nan 0.000 0.502 39 Y N 0.581 120.810 120.300 -0.118 0.000 2.511 39 Y HA 0.196 4.747 4.550 0.002 0.000 0.356 39 Y C -1.681 174.140 175.900 -0.131 0.000 1.002 39 Y CA -1.830 56.223 58.100 -0.079 0.000 1.127 39 Y CB 1.388 39.833 38.460 -0.025 0.000 1.137 39 Y HN -0.042 nan 8.280 nan 0.000 0.652 40 P HA -0.118 nan 4.420 nan 0.000 0.225 40 P C 0.155 177.432 177.300 -0.038 0.000 1.148 40 P CA 1.330 64.180 63.100 -0.417 0.000 0.779 40 P CB 0.427 31.941 31.700 -0.309 0.000 0.780 41 D N -0.190 120.275 120.400 0.108 0.000 2.319 41 D HA 0.001 4.642 4.640 0.002 0.000 0.230 41 D C 0.616 177.090 176.300 0.291 0.000 1.094 41 D CA 0.317 54.425 54.000 0.180 0.000 0.856 41 D CB -0.042 40.837 40.800 0.131 0.000 0.915 41 D HN 0.201 nan 8.370 nan 0.000 0.517 42 E N 0.460 120.934 120.200 0.457 0.000 2.723 42 E HA 0.118 4.470 4.350 0.002 0.000 0.219 42 E C 1.162 178.041 176.600 0.465 0.000 1.060 42 E CA -0.081 56.638 56.400 0.531 0.000 1.291 42 E CB 0.349 30.516 29.700 0.778 0.000 1.265 42 E HN 0.447 nan 8.360 nan 0.000 0.438 43 I N 1.202 121.990 120.570 0.363 0.000 2.335 43 I HA -0.309 3.862 4.170 0.002 0.000 0.251 43 I C 2.514 178.575 176.117 -0.093 0.000 1.129 43 I CA 1.315 62.683 61.300 0.113 0.000 1.402 43 I CB -0.460 37.602 38.000 0.102 0.000 1.069 43 I HN 0.145 nan 8.210 nan 0.000 0.424 44 E N 1.100 121.202 120.200 -0.163 0.000 2.338 44 E HA -0.148 4.203 4.350 0.002 0.000 0.197 44 E C -0.105 176.173 176.600 -0.537 0.000 1.007 44 E CA 0.791 56.967 56.400 -0.372 0.000 0.849 44 E CB -0.197 29.209 29.700 -0.490 0.000 0.774 44 E HN 0.457 nan 8.360 nan 0.000 0.506 45 Y N 0.175 120.355 120.300 -0.200 0.000 2.487 45 Y HA 0.521 5.072 4.550 0.002 0.000 0.337 45 Y C 0.397 175.973 175.900 -0.541 0.000 1.076 45 Y CA -1.191 56.661 58.100 -0.413 0.000 1.115 45 Y CB 1.389 39.451 38.460 -0.663 0.000 1.235 45 Y HN -0.182 nan 8.280 nan 0.000 0.468 46 I N 2.453 122.821 120.570 -0.337 0.000 2.441 46 I HA 0.342 4.513 4.170 0.002 0.000 0.295 46 I C -1.143 174.727 176.117 -0.411 0.000 0.994 46 I CA -0.613 60.508 61.300 -0.299 0.000 1.144 46 I CB 1.143 39.051 38.000 -0.152 0.000 1.314 46 I HN 0.354 nan 8.210 nan 0.000 0.445 47 F N 4.885 124.858 119.950 0.038 0.000 2.425 47 F HA 0.508 5.036 4.527 0.002 0.000 0.331 47 F C 0.250 176.049 175.800 -0.001 0.000 1.085 47 F CA -0.644 57.365 58.000 0.015 0.000 1.028 47 F CB 1.280 40.303 39.000 0.039 0.000 1.177 47 F HN 0.232 nan 8.300 nan 0.000 0.487 48 K N 4.830 125.322 120.400 0.153 0.000 2.507 48 K HA 0.421 4.742 4.320 0.002 0.000 0.252 48 K C -3.007 173.631 176.600 0.062 0.000 0.943 48 K CA -1.957 54.376 56.287 0.078 0.000 0.808 48 K CB 1.977 34.494 32.500 0.029 0.000 1.142 48 K HN 0.246 nan 8.250 nan 0.000 0.426 49 P HA 0.029 nan 4.420 nan 0.000 0.272 49 P C 0.317 177.660 177.300 0.072 0.000 1.240 49 P CA -0.200 62.922 63.100 0.035 0.000 0.791 49 P CB 0.881 32.580 31.700 -0.003 0.000 0.978 50 S N -1.119 114.625 115.700 0.072 0.000 2.562 50 S HA 0.079 4.550 4.470 0.002 0.000 0.221 50 S C 0.950 175.583 174.600 0.054 0.000 0.975 50 S CA -0.097 58.173 58.200 0.117 0.000 0.918 50 S CB -1.295 61.971 63.200 0.110 0.000 0.772 50 S HN 0.717 nan 8.310 nan 0.000 0.531 51 C N 0.139 119.429 119.300 -0.018 0.000 2.994 51 C HA 0.962 5.424 4.460 0.002 0.000 0.304 51 C C -0.622 174.268 174.990 -0.167 0.000 1.273 51 C CA -0.746 58.220 59.018 -0.085 0.000 1.537 51 C CB 1.204 28.909 27.740 -0.058 0.000 2.001 51 C HN 0.560 nan 8.230 nan 0.000 0.471 52 V N -2.516 117.235 119.914 -0.270 0.000 2.925 52 V HA 0.829 4.950 4.120 0.002 0.000 0.311 52 V C -2.979 172.958 176.094 -0.261 0.000 1.104 52 V CA -1.984 60.121 62.300 -0.325 0.000 0.954 52 V CB 1.808 33.255 31.823 -0.627 0.000 1.022 52 V HN 0.846 nan 8.190 nan 0.000 0.427 53 P HA 0.441 nan 4.420 nan 0.000 0.277 53 P C -0.865 176.350 177.300 -0.143 0.000 1.354 53 P CA 0.137 63.154 63.100 -0.139 0.000 0.891 53 P CB 0.468 32.111 31.700 -0.095 0.000 1.058 54 L N 3.708 124.841 121.223 -0.150 0.000 2.342 54 L HA 0.515 4.856 4.340 0.002 0.000 0.271 54 L C 0.712 177.506 176.870 -0.126 0.000 1.008 54 L CA -1.150 53.608 54.840 -0.136 0.000 0.818 54 L CB 1.689 43.651 42.059 -0.161 0.000 1.296 54 L HN 0.129 nan 8.230 nan 0.000 0.427 55 M N 3.707 123.246 119.600 -0.102 0.000 2.143 55 M HA 0.329 4.810 4.480 0.002 0.000 0.348 55 M C -0.398 175.801 176.300 -0.169 0.000 1.375 55 M CA 0.231 55.476 55.300 -0.091 0.000 1.124 55 M CB 0.197 32.777 32.600 -0.033 0.000 1.669 55 M HN 0.448 nan 8.290 nan 0.000 0.469 56 R N 1.380 121.758 120.500 -0.204 0.000 2.740 56 R HA 0.441 4.782 4.340 0.002 0.000 0.273 56 R C -1.120 175.111 176.300 -0.116 0.000 0.998 56 R CA -0.608 55.279 56.100 -0.356 0.000 0.900 56 R CB 1.599 31.652 30.300 -0.411 0.000 1.223 56 R HN 0.667 nan 8.270 nan 0.000 0.466 57 c N 1.160 119.841 118.600 0.134 0.000 2.611 57 c HA 0.543 5.114 4.570 0.002 0.000 0.416 57 c C 1.218 175.267 174.090 -0.068 0.000 1.366 57 c CA 0.270 56.636 56.329 0.061 0.000 1.761 57 c CB -0.366 42.218 42.510 0.123 0.000 2.619 57 c HN 0.836 nan 8.230 nan 0.000 0.606 58 G N 0.886 109.586 108.800 -0.166 0.000 2.660 58 G HA2 0.774 4.735 3.960 0.002 0.000 0.290 58 G HA3 0.774 4.735 3.960 0.002 0.000 0.290 58 G C -0.461 174.309 174.900 -0.217 0.000 1.432 58 G CA 0.513 45.505 45.100 -0.181 0.000 0.807 58 G HN 1.695 nan 8.290 nan 0.000 0.485 59 G N -1.803 106.907 108.800 -0.150 0.000 2.548 59 G HA2 0.348 4.309 3.960 0.002 0.000 0.208 59 G HA3 0.348 4.309 3.960 0.002 0.000 0.208 59 G C 0.246 175.066 174.900 -0.133 0.000 1.308 59 G CA 0.251 45.281 45.100 -0.117 0.000 0.924 59 G HN 2.410 nan 8.290 nan 0.000 0.540 60 C N -2.785 116.423 119.300 -0.153 0.000 2.913 60 C HA 0.818 5.279 4.460 0.002 0.000 0.322 60 C C 1.392 176.196 174.990 -0.310 0.000 1.292 60 C CA -0.051 58.870 59.018 -0.162 0.000 1.649 60 C CB 1.145 28.847 27.740 -0.064 0.000 2.139 60 C HN 1.306 nan 8.230 nan 0.000 0.475 61 c N 0.665 119.143 118.600 -0.204 0.000 3.065 61 c HA 0.297 4.868 4.570 0.002 0.000 0.285 61 c C 0.657 174.773 174.090 0.043 0.000 1.257 61 c CA -0.030 56.183 56.329 -0.192 0.000 1.691 61 c CB -1.771 40.664 42.510 -0.124 0.000 2.089 61 c HN 0.998 nan 8.230 nan 0.000 0.630 62 N N 1.929 120.662 118.700 0.055 0.000 2.754 62 N HA -0.152 4.589 4.740 0.002 0.000 0.248 62 N C -0.934 174.643 175.510 0.111 0.000 1.093 62 N CA 1.823 54.948 53.050 0.124 0.000 0.699 62 N CB -1.102 37.524 38.487 0.232 0.000 1.016 62 N HN 0.734 nan 8.380 nan 0.000 0.552 63 D N -0.677 119.764 120.400 0.067 0.000 2.614 63 D HA 0.115 4.756 4.640 0.002 0.000 0.203 63 D C 0.318 176.637 176.300 0.032 0.000 1.312 63 D CA -0.307 53.728 54.000 0.058 0.000 0.889 63 D CB 0.605 41.447 40.800 0.070 0.000 1.615 63 D HN 0.060 nan 8.370 nan 0.000 0.567 64 E N 1.521 121.738 120.200 0.028 0.000 2.478 64 E HA 0.016 4.367 4.350 0.002 0.000 0.198 64 E C 1.571 178.179 176.600 0.012 0.000 1.046 64 E CA 0.542 56.952 56.400 0.016 0.000 0.870 64 E CB 0.308 30.017 29.700 0.016 0.000 0.818 64 E HN 0.529 nan 8.360 nan 0.000 0.527 65 G N 0.320 109.130 108.800 0.016 0.000 2.985 65 G HA2 0.110 4.071 3.960 0.002 0.000 0.209 65 G HA3 0.110 4.071 3.960 0.002 0.000 0.209 65 G C 0.500 175.406 174.900 0.010 0.000 1.165 65 G CA -0.009 45.099 45.100 0.013 0.000 0.776 65 G HN -0.023 nan 8.290 nan 0.000 0.541 66 L N -0.084 121.144 121.223 0.007 0.000 2.301 66 L HA 0.624 4.965 4.340 0.002 0.000 0.264 66 L C -0.532 176.326 176.870 -0.020 0.000 1.016 66 L CA -1.108 53.731 54.840 -0.001 0.000 0.821 66 L CB 2.286 44.350 42.059 0.009 0.000 1.346 66 L HN 0.237 nan 8.230 nan 0.000 0.429 67 E N -0.204 119.977 120.200 -0.032 0.000 2.367 67 E HA 0.347 4.699 4.350 0.002 0.000 0.273 67 E C -1.594 174.965 176.600 -0.068 0.000 0.903 67 E CA -0.854 55.517 56.400 -0.047 0.000 0.764 67 E CB 2.159 31.838 29.700 -0.035 0.000 1.252 67 E HN 0.447 nan 8.360 nan 0.000 0.446 68 c N 2.821 121.368 118.600 -0.089 0.000 2.373 68 c HA 0.610 5.181 4.570 0.002 0.000 0.354 68 c C 0.049 174.096 174.090 -0.071 0.000 1.249 68 c CA -0.011 56.254 56.329 -0.105 0.000 1.784 68 c CB -1.043 41.381 42.510 -0.142 0.000 2.408 68 c HN 0.515 nan 8.230 nan 0.000 0.542 69 V N 4.824 124.697 119.914 -0.068 0.000 3.078 69 V HA 0.812 4.933 4.120 0.002 0.000 0.311 69 V C -2.786 173.242 176.094 -0.111 0.000 1.138 69 V CA -2.142 60.112 62.300 -0.077 0.000 1.007 69 V CB 1.928 33.708 31.823 -0.072 0.000 1.045 69 V HN 0.693 nan 8.190 nan 0.000 0.432 70 P HA 0.303 nan 4.420 nan 0.000 0.275 70 P C 0.292 177.483 177.300 -0.182 0.000 1.227 70 P CA 0.401 63.318 63.100 -0.305 0.000 0.781 70 P CB 1.346 32.575 31.700 -0.785 0.000 0.906 71 T N -1.821 112.658 114.554 -0.124 0.000 2.958 71 T HA 0.209 4.560 4.350 0.002 0.000 0.256 71 T C 0.205 174.867 174.700 -0.063 0.000 0.983 71 T CA 0.035 62.089 62.100 -0.076 0.000 0.924 71 T CB 0.228 69.071 68.868 -0.040 0.000 1.136 71 T HN 0.443 nan 8.240 nan 0.000 0.506 72 E N 0.654 120.816 120.200 -0.064 0.000 2.274 72 E HA 0.403 4.754 4.350 0.002 0.000 0.269 72 E C -1.566 175.023 176.600 -0.020 0.000 0.891 72 E CA -0.413 55.967 56.400 -0.032 0.000 0.784 72 E CB 1.838 31.534 29.700 -0.007 0.000 1.225 72 E HN 0.422 nan 8.360 nan 0.000 0.412 73 E N 1.298 121.493 120.200 -0.009 0.000 2.263 73 E HA 0.573 4.924 4.350 0.002 0.000 0.264 73 E C -0.997 175.625 176.600 0.036 0.000 0.923 73 E CA -0.813 55.606 56.400 0.032 0.000 0.802 73 E CB 2.094 31.808 29.700 0.023 0.000 1.228 73 E HN 0.469 nan 8.360 nan 0.000 0.417 74 S N 1.081 116.814 115.700 0.055 0.000 2.638 74 S HA 0.541 5.012 4.470 0.002 0.000 0.274 74 S C -1.046 173.583 174.600 0.049 0.000 1.157 74 S CA -1.055 57.170 58.200 0.041 0.000 0.826 74 S CB 1.259 64.481 63.200 0.037 0.000 1.139 74 S HN 0.515 nan 8.310 nan 0.000 0.474 75 N N -0.389 118.334 118.700 0.038 0.000 2.335 75 N HA 0.752 5.493 4.740 0.002 0.000 0.304 75 N C -1.455 174.085 175.510 0.050 0.000 1.135 75 N CA -0.788 52.288 53.050 0.043 0.000 0.817 75 N CB 2.031 40.530 38.487 0.021 0.000 1.294 75 N HN 0.685 nan 8.380 nan 0.000 0.497 76 I N 0.341 120.956 120.570 0.076 0.000 2.722 76 I HA 0.372 4.543 4.170 0.002 0.000 0.295 76 I C -1.248 174.936 176.117 0.112 0.000 1.161 76 I CA -0.353 60.999 61.300 0.086 0.000 1.032 76 I CB 2.124 40.178 38.000 0.090 0.000 1.244 76 I HN 0.467 nan 8.210 nan 0.000 0.421 77 T N 7.699 122.302 114.554 0.081 0.000 2.807 77 T HA 0.632 4.983 4.350 0.002 0.000 0.279 77 T C -0.507 174.246 174.700 0.088 0.000 0.993 77 T CA -0.482 61.658 62.100 0.067 0.000 0.970 77 T CB 1.383 70.263 68.868 0.021 0.000 0.950 77 T HN 0.430 nan 8.240 nan 0.000 0.441 78 M N 2.180 121.854 119.600 0.123 0.000 2.518 78 M HA 0.362 4.843 4.480 0.002 0.000 0.300 78 M C -0.565 175.775 176.300 0.067 0.000 1.175 78 M CA -0.853 54.515 55.300 0.113 0.000 0.890 78 M CB 2.736 35.447 32.600 0.184 0.000 1.710 78 M HN 0.416 nan 8.290 nan 0.000 0.453 79 Q N 3.043 122.859 119.800 0.026 0.000 2.307 79 Q HA 0.471 4.812 4.340 0.002 0.000 0.259 79 Q C -1.033 174.964 176.000 -0.005 0.000 0.998 79 Q CA -0.017 55.780 55.803 -0.010 0.000 0.923 79 Q CB 1.075 29.799 28.738 -0.023 0.000 1.196 79 Q HN 0.397 nan 8.270 nan 0.000 0.416 80 I N 2.617 123.175 120.570 -0.020 0.000 2.509 80 I HA 0.316 4.487 4.170 0.002 0.000 0.293 80 I C -0.108 175.992 176.117 -0.029 0.000 1.020 80 I CA -0.879 60.428 61.300 0.011 0.000 1.088 80 I CB 1.619 39.657 38.000 0.063 0.000 1.267 80 I HN 0.678 nan 8.210 nan 0.000 0.430 81 M N 6.474 126.071 119.600 -0.005 0.000 2.146 81 M HA 0.302 4.783 4.480 0.002 0.000 0.352 81 M C -0.428 175.855 176.300 -0.029 0.000 1.343 81 M CA -0.125 55.148 55.300 -0.044 0.000 1.115 81 M CB 0.244 32.828 32.600 -0.026 0.000 1.657 81 M HN 0.448 nan 8.290 nan 0.000 0.471 82 R N 6.624 127.053 120.500 -0.118 0.000 2.294 82 R HA 0.554 4.895 4.340 0.002 0.000 0.319 82 R C -1.027 175.193 176.300 -0.135 0.000 0.984 82 R CA -0.481 55.478 56.100 -0.236 0.000 0.861 82 R CB 1.002 31.009 30.300 -0.488 0.000 1.104 82 R HN 0.755 nan 8.270 nan 0.000 0.451 83 I N 2.720 123.224 120.570 -0.110 0.000 2.362 83 I HA 0.252 4.423 4.170 0.002 0.000 0.289 83 I C 0.192 176.338 176.117 0.048 0.000 0.994 83 I CA -0.600 60.682 61.300 -0.030 0.000 1.158 83 I CB 1.729 39.685 38.000 -0.074 0.000 1.315 83 I HN 0.315 nan 8.210 nan 0.000 0.451 84 K N 7.984 128.424 120.400 0.066 0.000 2.354 84 K HA 0.356 4.677 4.320 0.002 0.000 0.257 84 K C -2.410 174.141 176.600 -0.081 0.000 1.062 84 K CA -1.778 54.513 56.287 0.008 0.000 0.971 84 K CB 1.059 33.594 32.500 0.058 0.000 1.305 84 K HN 0.202 nan 8.250 nan 0.000 0.449 85 P HA -0.138 nan 4.420 nan 0.000 0.259 85 P C -0.597 176.521 177.300 -0.303 0.000 1.163 85 P CA 0.722 63.611 63.100 -0.351 0.000 0.760 85 P CB 0.252 31.715 31.700 -0.394 0.000 0.762 86 H N 0.696 119.753 119.070 -0.021 0.000 3.612 86 H HA -0.193 4.364 4.556 0.002 0.000 0.212 86 H C -0.071 175.250 175.328 -0.012 0.000 1.041 86 H CA 1.321 57.359 56.048 -0.016 0.000 1.205 86 H CB -1.871 27.878 29.762 -0.021 0.000 1.159 86 H HN 0.635 nan 8.280 nan 0.000 0.323 87 Q N 0.185 120.015 119.800 0.050 0.000 2.215 87 Q HA 0.448 4.789 4.340 0.002 0.000 0.337 87 Q C 1.082 177.099 176.000 0.029 0.000 0.887 87 Q CA 0.258 56.084 55.803 0.038 0.000 1.134 87 Q CB 1.733 30.487 28.738 0.026 0.000 1.303 87 Q HN 0.567 nan 8.270 nan 0.000 0.421 88 G N 1.951 110.766 108.800 0.024 0.000 2.698 88 G HA2 -0.261 3.700 3.960 0.002 0.000 0.233 88 G HA3 -0.261 3.700 3.960 0.002 0.000 0.233 88 G C -0.594 174.326 174.900 0.033 0.000 1.352 88 G CA -0.057 45.059 45.100 0.026 0.000 0.879 88 G HN 0.373 nan 8.290 nan 0.000 0.567 89 Q N -0.991 118.836 119.800 0.045 0.000 2.685 89 Q HA 0.663 5.005 4.340 0.002 0.000 0.301 89 Q C -1.171 174.895 176.000 0.109 0.000 0.924 89 Q CA -0.736 55.100 55.803 0.056 0.000 0.755 89 Q CB 2.189 30.936 28.738 0.015 0.000 1.470 89 Q HN 1.646 nan 8.270 nan 0.000 0.434 90 H N 0.336 119.379 119.070 -0.044 0.000 3.087 90 H HA 0.395 4.952 4.556 0.002 0.000 0.348 90 H C -1.649 173.647 175.328 -0.053 0.000 1.092 90 H CA -0.553 55.468 56.048 -0.044 0.000 1.285 90 H CB 1.494 31.228 29.762 -0.046 0.000 1.875 90 H HN 0.711 nan 8.280 nan 0.000 0.512 91 I N 4.652 124.998 120.570 -0.374 0.000 2.322 91 I HA 0.276 4.447 4.170 0.002 0.000 0.292 91 I C 0.891 176.620 176.117 -0.647 0.000 1.060 91 I CA 0.220 61.289 61.300 -0.385 0.000 1.309 91 I CB 0.808 38.708 38.000 -0.167 0.000 1.415 91 I HN 0.600 nan 8.210 nan 0.000 0.492 92 G N 5.497 113.949 108.800 -0.581 0.000 2.788 92 G HA2 0.552 4.513 3.960 0.002 0.000 0.293 92 G HA3 0.552 4.513 3.960 0.002 0.000 0.293 92 G C -0.981 173.821 174.900 -0.164 0.000 1.305 92 G CA -0.587 44.287 45.100 -0.377 0.000 1.005 92 G HN 0.558 nan 8.290 nan 0.000 0.496 93 E N -0.253 119.892 120.200 -0.093 0.000 2.266 93 E HA 0.529 4.880 4.350 0.002 0.000 0.277 93 E C -0.755 175.789 176.600 -0.093 0.000 1.018 93 E CA -0.189 56.173 56.400 -0.062 0.000 0.840 93 E CB 1.986 31.666 29.700 -0.033 0.000 1.082 93 E HN 0.250 nan 8.360 nan 0.000 0.395 94 M N 1.255 120.788 119.600 -0.111 0.000 2.484 94 M HA 0.214 4.695 4.480 0.002 0.000 0.289 94 M C -0.695 175.409 176.300 -0.328 0.000 1.206 94 M CA -0.712 54.430 55.300 -0.263 0.000 0.892 94 M CB 2.806 35.141 32.600 -0.442 0.000 1.712 94 M HN 0.386 nan 8.290 nan 0.000 0.462 95 S N 1.789 117.271 115.700 -0.365 0.000 2.457 95 S HA 0.773 5.244 4.470 0.002 0.000 0.289 95 S C -1.432 172.845 174.600 -0.538 0.000 1.163 95 S CA -0.398 57.624 58.200 -0.297 0.000 1.078 95 S CB 0.280 63.405 63.200 -0.125 0.000 0.987 95 S HN 0.427 nan 8.310 nan 0.000 0.482 96 F N 3.026 123.003 119.950 0.045 0.000 2.561 96 F HA 0.558 5.086 4.527 0.002 0.000 0.321 96 F C -0.181 175.614 175.800 -0.008 0.000 1.065 96 F CA -1.142 56.869 58.000 0.019 0.000 0.934 96 F CB 1.338 40.342 39.000 0.006 0.000 1.215 96 F HN 0.401 nan 8.300 nan 0.000 0.471 97 L N 2.489 123.813 121.223 0.168 0.000 2.305 97 L HA 0.431 4.772 4.340 0.002 0.000 0.281 97 L C -0.730 176.181 176.870 0.068 0.000 1.085 97 L CA 0.186 55.083 54.840 0.096 0.000 0.813 97 L CB 0.730 42.833 42.059 0.073 0.000 1.157 97 L HN 0.589 nan 8.230 nan 0.000 0.436 98 Q N 3.572 123.417 119.800 0.076 0.000 2.413 98 Q HA 0.401 4.742 4.340 0.002 0.000 0.276 98 Q C -1.395 174.709 176.000 0.173 0.000 1.099 98 Q CA -0.719 55.107 55.803 0.038 0.000 0.814 98 Q CB 2.172 30.929 28.738 0.032 0.000 1.379 98 Q HN 0.683 nan 8.270 nan 0.000 0.436 99 H N 1.140 120.207 119.070 -0.007 0.000 2.541 99 H HA 0.180 4.737 4.556 0.002 0.000 0.316 99 H C -0.097 175.229 175.328 -0.004 0.000 1.043 99 H CA -0.435 55.606 56.048 -0.010 0.000 1.232 99 H CB 0.931 30.679 29.762 -0.024 0.000 1.406 99 H HN 0.669 nan 8.280 nan 0.000 0.469 100 N N 2.083 120.849 118.700 0.110 0.000 2.388 100 N HA 0.043 4.784 4.740 0.002 0.000 0.176 100 N C -0.367 175.176 175.510 0.056 0.000 1.062 100 N CA 0.321 53.411 53.050 0.068 0.000 0.895 100 N CB 0.713 39.227 38.487 0.046 0.000 1.018 100 N HN 0.352 nan 8.380 nan 0.000 0.456 101 K N -0.152 120.272 120.400 0.041 0.000 2.502 101 K HA 0.581 4.902 4.320 0.002 0.000 0.257 101 K C -1.565 175.041 176.600 0.010 0.000 0.938 101 K CA -0.715 55.590 56.287 0.030 0.000 0.819 101 K CB 2.456 34.966 32.500 0.016 0.000 1.333 101 K HN -0.028 nan 8.250 nan 0.000 0.434 102 c N 0.466 119.080 118.600 0.023 0.000 2.971 102 c HA 0.656 5.227 4.570 0.002 0.000 0.310 102 c C -0.842 173.253 174.090 0.010 0.000 1.285 102 c CA -0.763 55.565 56.329 -0.003 0.000 1.593 102 c CB 1.720 44.229 42.510 -0.002 0.000 2.076 102 c HN 0.957 nan 8.230 nan 0.000 0.472 103 E N -0.410 119.782 120.200 -0.013 0.000 2.390 103 E HA 0.511 4.862 4.350 0.002 0.000 0.277 103 E C -1.741 174.845 176.600 -0.023 0.000 0.939 103 E CA -0.391 56.013 56.400 0.007 0.000 0.769 103 E CB 1.741 31.447 29.700 0.010 0.000 1.251 103 E HN 0.781 nan 8.360 nan 0.000 0.450 104 c N 3.397 121.997 118.600 -0.000 0.000 2.285 104 c HA 0.610 5.181 4.570 0.002 0.000 0.335 104 c C -0.276 173.820 174.090 0.010 0.000 1.267 104 c CA -0.440 55.876 56.329 -0.021 0.000 1.762 104 c CB -0.886 41.618 42.510 -0.009 0.000 2.365 104 c HN 0.554 nan 8.230 nan 0.000 0.527 105 R N 2.624 123.121 120.500 -0.006 0.000 2.774 105 R HA 0.561 4.902 4.340 0.002 0.000 0.272 105 R C -3.375 172.923 176.300 -0.002 0.000 1.000 105 R CA -1.891 54.210 56.100 0.001 0.000 0.906 105 R CB 0.453 30.750 30.300 -0.005 0.000 1.227 105 R HN 0.216 nan 8.270 nan 0.000 0.468 106 P HA -0.081 nan 4.420 nan 0.000 0.264 106 P C -0.468 176.829 177.300 -0.004 0.000 1.179 106 P CA 0.265 63.367 63.100 0.002 0.000 0.763 106 P CB 0.439 32.141 31.700 0.005 0.000 0.806 107 K N 0.000 120.397 120.400 -0.004 0.000 2.780 107 K HA 0.000 4.321 4.320 0.002 0.000 0.191 107 K CA 0.000 56.282 56.287 -0.008 0.000 0.838 107 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543