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_E DATA FIRST_RESID 13 DATA SEQUENCE EVVKFMDVYQ RSYcHPIETL VDIFQEYPDE IEYIFKPSCV PLMRcGGCcN DATA SEQUENCE DEGLEcVPTE ESNITMQIMR IKPHQGQHIG EMSFLQHNKc EcRPKK 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 0.014 0.000 0.976 13 E CB 0.000 29.707 29.700 0.013 0.000 0.812 14 V N 1.953 121.880 119.914 0.021 0.000 2.470 14 V HA 0.336 4.456 4.120 -0.001 0.000 0.276 14 V C 0.774 176.887 176.094 0.031 0.000 1.040 14 V CA -0.562 61.755 62.300 0.028 0.000 1.008 14 V CB 1.022 32.864 31.823 0.031 0.000 0.990 14 V HN 0.736 nan 8.190 nan 0.000 0.477 15 V N 6.688 126.621 119.914 0.033 0.000 2.521 15 V HA 0.148 4.268 4.120 -0.001 0.000 0.286 15 V C 0.652 176.777 176.094 0.052 0.000 1.034 15 V CA -0.632 61.688 62.300 0.033 0.000 1.045 15 V CB 0.374 32.212 31.823 0.025 0.000 0.974 15 V HN 0.723 nan 8.190 nan 0.000 0.480 16 K N 3.342 123.773 120.400 0.052 0.000 2.237 16 K HA 0.169 4.488 4.320 -0.001 0.000 0.270 16 K C 0.768 177.430 176.600 0.104 0.000 1.015 16 K CA -0.415 55.923 56.287 0.085 0.000 0.949 16 K CB 0.572 33.114 32.500 0.071 0.000 0.976 16 K HN 0.563 nan 8.250 nan 0.000 0.472 17 F N 2.276 122.247 119.950 0.036 0.000 2.043 17 F HA -0.323 4.203 4.527 -0.001 0.000 0.297 17 F C 2.044 177.892 175.800 0.080 0.000 1.118 17 F CA 2.038 60.070 58.000 0.053 0.000 1.202 17 F CB -0.197 38.822 39.000 0.032 0.000 0.965 17 F HN 0.514 nan 8.300 nan 0.000 0.482 18 M N 0.534 120.079 119.600 -0.092 0.000 2.279 18 M HA -0.135 4.345 4.480 -0.001 0.000 0.264 18 M C 1.657 177.877 176.300 -0.133 0.000 1.062 18 M CA 1.769 56.950 55.300 -0.198 0.000 1.099 18 M CB -0.731 31.860 32.600 -0.015 0.000 1.394 18 M HN 0.290 nan 8.290 nan 0.000 0.426 19 D N -1.045 119.308 120.400 -0.079 0.000 2.103 19 D HA -0.107 4.533 4.640 -0.001 0.000 0.199 19 D C 1.812 178.065 176.300 -0.077 0.000 0.978 19 D CA 1.402 55.368 54.000 -0.055 0.000 0.829 19 D CB 0.050 40.836 40.800 -0.024 0.000 0.981 19 D HN 0.218 nan 8.370 nan 0.000 0.464 20 V N 0.327 120.186 119.914 -0.091 0.000 2.255 20 V HA -0.267 3.852 4.120 -0.001 0.000 0.247 20 V C 2.244 178.256 176.094 -0.137 0.000 1.051 20 V CA 1.978 64.227 62.300 -0.085 0.000 1.018 20 V CB -1.093 30.699 31.823 -0.052 0.000 0.641 20 V HN 0.272 nan 8.190 nan 0.000 0.445 21 Y N 1.226 121.315 120.300 -0.352 0.000 2.053 21 Y HA -0.344 4.205 4.550 -0.001 0.000 0.277 21 Y C 2.796 178.602 175.900 -0.156 0.000 1.159 21 Y CA 2.377 60.278 58.100 -0.331 0.000 1.125 21 Y CB -0.424 37.637 38.460 -0.666 0.000 0.969 21 Y HN 0.271 nan 8.280 nan 0.000 0.492 22 Q N -0.428 119.335 119.800 -0.063 0.000 2.170 22 Q HA -0.194 4.146 4.340 -0.001 0.000 0.203 22 Q C 2.233 178.146 176.000 -0.145 0.000 0.976 22 Q CA 1.622 57.376 55.803 -0.082 0.000 0.858 22 Q CB -0.190 28.527 28.738 -0.036 0.000 0.907 22 Q HN 0.493 nan 8.270 nan 0.000 0.433 23 R N -0.052 120.372 120.500 -0.126 0.000 2.240 23 R HA -0.002 4.337 4.340 -0.001 0.000 0.203 23 R C 2.212 178.485 176.300 -0.045 0.000 1.011 23 R CA 1.192 57.228 56.100 -0.106 0.000 1.007 23 R CB 0.182 30.448 30.300 -0.057 0.000 0.911 23 R HN 0.227 nan 8.270 nan 0.000 0.468 24 S N -1.077 114.575 115.700 -0.080 0.000 2.503 24 S HA -0.011 4.458 4.470 -0.001 0.000 0.215 24 S C 0.483 175.075 174.600 -0.013 0.000 1.003 24 S CA -0.482 57.698 58.200 -0.033 0.000 0.910 24 S CB -0.139 63.011 63.200 -0.083 0.000 0.790 24 S HN 0.254 nan 8.310 nan 0.000 0.514 25 Y N 2.565 122.737 120.300 -0.212 0.000 2.511 25 Y HA 0.273 4.822 4.550 -0.001 0.000 0.332 25 Y C 0.853 176.785 175.900 0.054 0.000 1.177 25 Y CA -1.085 56.904 58.100 -0.185 0.000 1.422 25 Y CB 0.262 38.535 38.460 -0.313 0.000 1.271 25 Y HN 0.360 nan 8.280 nan 0.000 0.550 26 c N 9.689 128.015 118.600 -0.458 0.000 1.233 26 c HA -0.048 4.522 4.570 -0.001 0.000 0.483 26 c C -0.204 173.933 174.090 0.079 0.000 1.412 26 c CA 1.172 57.333 56.329 -0.279 0.000 1.751 26 c CB -2.601 39.582 42.510 -0.545 0.000 3.181 26 c HN 1.015 nan 8.230 nan 0.000 0.573 27 H N 3.338 122.375 119.070 -0.055 0.000 2.950 27 H HA 0.477 5.033 4.556 -0.001 0.000 0.307 27 H C -3.473 171.860 175.328 0.008 0.000 1.403 27 H CA -1.827 54.223 56.048 0.003 0.000 1.145 27 H CB 0.518 30.299 29.762 0.031 0.000 1.844 27 H HN 0.259 nan 8.280 nan 0.000 0.515 28 P HA 0.340 nan 4.420 nan 0.000 0.276 28 P C -0.337 176.850 177.300 -0.188 0.000 1.243 28 P CA -0.020 63.034 63.100 -0.076 0.000 0.768 28 P CB 0.596 32.319 31.700 0.037 0.000 0.856 29 I N 1.073 121.512 120.570 -0.220 0.000 2.730 29 I HA 0.298 4.467 4.170 -0.001 0.000 0.298 29 I C -0.106 175.948 176.117 -0.106 0.000 1.089 29 I CA -1.391 59.803 61.300 -0.176 0.000 1.041 29 I CB 2.255 40.092 38.000 -0.272 0.000 1.235 29 I HN 0.220 nan 8.210 nan 0.000 0.423 30 E N 3.998 124.157 120.200 -0.067 0.000 2.415 30 E HA 0.115 4.465 4.350 -0.001 0.000 0.260 30 E C -1.246 175.308 176.600 -0.078 0.000 1.016 30 E CA 0.372 56.732 56.400 -0.067 0.000 0.924 30 E CB 0.564 30.235 29.700 -0.047 0.000 0.961 30 E HN 0.512 nan 8.360 nan 0.000 0.459 31 T N 5.417 119.914 114.554 -0.094 0.000 2.861 31 T HA 0.304 4.653 4.350 -0.001 0.000 0.287 31 T C -0.621 174.019 174.700 -0.100 0.000 1.003 31 T CA -0.830 61.214 62.100 -0.093 0.000 0.977 31 T CB 0.858 69.663 68.868 -0.106 0.000 0.996 31 T HN 0.314 nan 8.240 nan 0.000 0.448 32 L N 3.692 124.866 121.223 -0.083 0.000 2.260 32 L HA 0.494 4.833 4.340 -0.001 0.000 0.289 32 L C -0.337 176.481 176.870 -0.086 0.000 1.057 32 L CA -0.382 54.404 54.840 -0.089 0.000 0.811 32 L CB 0.929 42.948 42.059 -0.066 0.000 1.184 32 L HN 0.461 nan 8.230 nan 0.000 0.429 33 V N 3.262 123.104 119.914 -0.119 0.000 2.417 33 V HA 0.239 4.358 4.120 -0.001 0.000 0.291 33 V C 0.307 176.355 176.094 -0.078 0.000 1.024 33 V CA -1.000 61.241 62.300 -0.098 0.000 0.861 33 V CB 2.194 33.942 31.823 -0.126 0.000 0.985 33 V HN 0.656 nan 8.190 nan 0.000 0.436 34 D N 3.536 123.929 120.400 -0.013 0.000 2.417 34 D HA 0.127 4.766 4.640 -0.001 0.000 0.250 34 D C 1.012 177.356 176.300 0.072 0.000 1.166 34 D CA 0.005 54.030 54.000 0.042 0.000 0.881 34 D CB 1.225 42.079 40.800 0.090 0.000 1.164 34 D HN 0.468 nan 8.370 nan 0.000 0.467 35 I N 3.724 124.339 120.570 0.075 0.000 2.202 35 I HA -0.245 3.924 4.170 -0.001 0.000 0.242 35 I C 2.094 178.311 176.117 0.166 0.000 1.091 35 I CA 0.621 61.968 61.300 0.079 0.000 1.368 35 I CB -0.240 37.658 38.000 -0.170 0.000 1.058 35 I HN 0.475 nan 8.210 nan 0.000 0.410 36 F N 1.998 122.042 119.950 0.157 0.000 2.216 36 F HA -0.302 4.223 4.527 -0.003 0.000 0.300 36 F C 2.678 178.589 175.800 0.184 0.000 1.085 36 F CA 2.007 60.163 58.000 0.260 0.000 1.326 36 F CB -0.326 38.852 39.000 0.296 0.000 1.027 36 F HN 0.176 nan 8.300 nan 0.000 0.497 37 Q N -0.152 119.731 119.800 0.139 0.000 2.119 37 Q HA -0.185 4.154 4.340 -0.001 0.000 0.201 37 Q C 1.617 177.591 176.000 -0.043 0.000 0.972 37 Q CA 1.789 57.607 55.803 0.024 0.000 0.847 37 Q CB -0.555 28.223 28.738 0.065 0.000 0.903 37 Q HN 0.344 nan 8.270 nan 0.000 0.433 38 E N -0.222 119.991 120.200 0.022 0.000 2.285 38 E HA -0.064 4.285 4.350 -0.001 0.000 0.194 38 E C -0.156 176.317 176.600 -0.212 0.000 0.997 38 E CA 0.651 57.025 56.400 -0.043 0.000 0.845 38 E CB 0.293 30.044 29.700 0.086 0.000 0.782 38 E HN 0.497 nan 8.360 nan 0.000 0.491 39 Y N 0.504 120.704 120.300 -0.166 0.000 2.562 39 Y HA 0.205 4.754 4.550 -0.002 0.000 0.363 39 Y C -1.705 173.978 175.900 -0.361 0.000 0.991 39 Y CA -1.918 56.074 58.100 -0.180 0.000 1.121 39 Y CB 1.303 39.695 38.460 -0.114 0.000 1.159 39 Y HN -0.032 nan 8.280 nan 0.000 0.651 40 P HA -0.083 nan 4.420 nan 0.000 0.234 40 P C 0.444 177.529 177.300 -0.358 0.000 1.167 40 P CA 1.215 63.851 63.100 -0.774 0.000 0.763 40 P CB 0.571 32.013 31.700 -0.430 0.000 0.835 41 D N 0.017 120.365 120.400 -0.087 0.000 2.347 41 D HA -0.033 4.606 4.640 -0.001 0.000 0.213 41 D C 0.569 176.980 176.300 0.185 0.000 0.985 41 D CA 0.690 54.727 54.000 0.062 0.000 0.879 41 D CB 0.042 40.880 40.800 0.063 0.000 0.919 41 D HN 0.210 nan 8.370 nan 0.000 0.526 42 E N 1.441 121.815 120.200 0.290 0.000 2.261 42 E HA 0.045 4.395 4.350 -0.001 0.000 0.308 42 E C 1.689 178.602 176.600 0.521 0.000 1.400 42 E CA -0.172 56.501 56.400 0.454 0.000 1.542 42 E CB -0.232 29.859 29.700 0.651 0.000 1.369 42 E HN 0.514 nan 8.360 nan 0.000 0.493 43 I N -2.355 118.428 120.570 0.355 0.000 2.614 43 I HA -0.145 4.024 4.170 -0.001 0.000 0.258 43 I C 1.327 177.430 176.117 -0.024 0.000 1.189 43 I CA 1.002 62.431 61.300 0.216 0.000 1.462 43 I CB -0.025 38.064 38.000 0.149 0.000 1.092 43 I HN -0.007 nan 8.210 nan 0.000 0.442 44 E N 0.030 120.108 120.200 -0.202 0.000 2.427 44 E HA 0.013 4.362 4.350 -0.001 0.000 0.196 44 E C -0.531 175.719 176.600 -0.584 0.000 1.028 44 E CA 0.458 56.572 56.400 -0.477 0.000 0.864 44 E CB 0.104 29.341 29.700 -0.773 0.000 0.813 44 E HN 0.542 nan 8.360 nan 0.000 0.514 45 Y N 0.012 120.215 120.300 -0.162 0.000 2.562 45 Y HA 0.406 4.955 4.550 -0.000 0.000 0.343 45 Y C 0.240 175.860 175.900 -0.466 0.000 1.025 45 Y CA -1.509 56.384 58.100 -0.344 0.000 1.082 45 Y CB 1.168 39.290 38.460 -0.563 0.000 1.264 45 Y HN -0.150 nan 8.280 nan 0.000 0.478 46 I N -0.777 119.638 120.570 -0.258 0.000 2.562 46 I HA 0.662 4.831 4.170 -0.001 0.000 0.301 46 I C -1.607 174.282 176.117 -0.379 0.000 1.003 46 I CA -0.785 60.350 61.300 -0.275 0.000 1.127 46 I CB 1.716 39.630 38.000 -0.143 0.000 1.304 46 I HN 0.289 nan 8.210 nan 0.000 0.446 47 F N 3.824 123.808 119.950 0.056 0.000 2.450 47 F HA 0.585 5.112 4.527 -0.001 0.000 0.332 47 F C 0.013 175.820 175.800 0.012 0.000 1.093 47 F CA -0.592 57.428 58.000 0.033 0.000 1.003 47 F CB 1.691 40.726 39.000 0.058 0.000 1.151 47 F HN 0.305 nan 8.300 nan 0.000 0.474 48 K N 3.764 124.268 120.400 0.174 0.000 2.426 48 K HA 0.416 4.735 4.320 -0.001 0.000 0.254 48 K C -2.866 173.777 176.600 0.071 0.000 0.936 48 K CA -2.018 54.324 56.287 0.092 0.000 0.801 48 K CB 1.963 34.487 32.500 0.040 0.000 1.139 48 K HN 0.250 nan 8.250 nan 0.000 0.424 49 P HA -0.028 nan 4.420 nan 0.000 0.271 49 P C 0.619 177.962 177.300 0.071 0.000 1.233 49 P CA -0.025 63.096 63.100 0.035 0.000 0.789 49 P CB 0.587 32.285 31.700 -0.003 0.000 0.951 50 S N -0.686 115.057 115.700 0.070 0.000 2.527 50 S HA 0.058 4.527 4.470 -0.001 0.000 0.222 50 S C 0.959 175.596 174.600 0.062 0.000 0.985 50 S CA 0.048 58.318 58.200 0.116 0.000 0.921 50 S CB -1.144 62.120 63.200 0.106 0.000 0.772 50 S HN 0.739 nan 8.310 nan 0.000 0.529 51 C N 0.272 119.567 119.300 -0.009 0.000 2.994 51 C HA 0.956 5.416 4.460 -0.001 0.000 0.304 51 C C -0.553 174.347 174.990 -0.151 0.000 1.273 51 C CA -0.665 58.311 59.018 -0.071 0.000 1.537 51 C CB 1.197 28.909 27.740 -0.047 0.000 2.001 51 C HN 0.571 nan 8.230 nan 0.000 0.471 52 V N -2.288 117.472 119.914 -0.256 0.000 2.962 52 V HA 0.891 5.010 4.120 -0.001 0.000 0.313 52 V C -3.030 172.908 176.094 -0.261 0.000 1.099 52 V CA -2.100 60.006 62.300 -0.323 0.000 0.971 52 V CB 1.727 33.155 31.823 -0.659 0.000 1.028 52 V HN 0.849 nan 8.190 nan 0.000 0.430 53 P HA 0.584 nan 4.420 nan 0.000 0.287 53 P C -1.087 176.120 177.300 -0.156 0.000 1.307 53 P CA -0.069 62.943 63.100 -0.147 0.000 0.777 53 P CB 0.763 32.403 31.700 -0.101 0.000 0.883 54 L N 3.487 124.619 121.223 -0.152 0.000 2.401 54 L HA 0.505 4.845 4.340 -0.001 0.000 0.266 54 L C 0.334 177.126 176.870 -0.131 0.000 0.991 54 L CA -1.131 53.624 54.840 -0.142 0.000 0.818 54 L CB 1.996 43.952 42.059 -0.171 0.000 1.321 54 L HN 0.136 nan 8.230 nan 0.000 0.413 55 M N 3.725 123.261 119.600 -0.108 0.000 2.251 55 M HA 0.303 4.782 4.480 -0.001 0.000 0.346 55 M C -0.400 175.800 176.300 -0.167 0.000 1.499 55 M CA 0.368 55.610 55.300 -0.096 0.000 1.128 55 M CB -0.155 32.419 32.600 -0.042 0.000 1.809 55 M HN 0.432 nan 8.290 nan 0.000 0.464 56 R N 1.527 121.926 120.500 -0.168 0.000 2.698 56 R HA 0.416 4.755 4.340 -0.001 0.000 0.275 56 R C -1.180 175.129 176.300 0.015 0.000 1.001 56 R CA -0.594 55.367 56.100 -0.231 0.000 0.896 56 R CB 1.643 31.771 30.300 -0.287 0.000 1.218 56 R HN 0.690 nan 8.270 nan 0.000 0.462 57 c N 1.371 120.169 118.600 0.330 0.000 2.611 57 c HA 0.555 5.124 4.570 -0.001 0.000 0.416 57 c C 1.248 175.323 174.090 -0.024 0.000 1.366 57 c CA 0.346 56.732 56.329 0.094 0.000 1.761 57 c CB -0.342 42.206 42.510 0.063 0.000 2.619 57 c HN 0.851 nan 8.230 nan 0.000 0.606 58 G N 0.911 109.631 108.800 -0.133 0.000 2.649 58 G HA2 0.785 4.744 3.960 -0.001 0.000 0.290 58 G HA3 0.785 4.744 3.960 -0.001 0.000 0.290 58 G C -0.517 174.281 174.900 -0.170 0.000 1.426 58 G CA 0.495 45.510 45.100 -0.142 0.000 0.794 58 G HN 1.702 nan 8.290 nan 0.000 0.483 59 G N -2.002 106.726 108.800 -0.120 0.000 2.582 59 G HA2 0.373 4.332 3.960 -0.001 0.000 0.222 59 G HA3 0.373 4.332 3.960 -0.001 0.000 0.222 59 G C 0.143 174.968 174.900 -0.126 0.000 1.311 59 G CA 0.226 45.267 45.100 -0.098 0.000 0.915 59 G HN 2.337 nan 8.290 nan 0.000 0.528 60 C N -1.760 117.446 119.300 -0.156 0.000 2.719 60 C HA 0.929 5.388 4.460 -0.001 0.000 0.327 60 C C 1.075 175.886 174.990 -0.298 0.000 1.238 60 C CA -0.483 58.435 59.018 -0.167 0.000 1.727 60 C CB 0.954 28.642 27.740 -0.087 0.000 2.256 60 C HN 1.172 nan 8.230 nan 0.000 0.489 61 c N 1.002 119.478 118.600 -0.207 0.000 2.380 61 c HA 0.425 4.994 4.570 -0.001 0.000 0.393 61 c C 1.804 175.908 174.090 0.023 0.000 1.284 61 c CA -0.348 55.859 56.329 -0.204 0.000 2.033 61 c CB 0.696 43.126 42.510 -0.133 0.000 2.165 61 c HN 0.970 nan 8.230 nan 0.000 0.540 62 N N 1.238 120.040 118.700 0.170 0.000 2.459 62 N HA -0.006 4.733 4.740 -0.001 0.000 0.181 62 N C -0.313 175.280 175.510 0.138 0.000 1.046 62 N CA 0.995 54.181 53.050 0.227 0.000 0.904 62 N CB -0.287 38.370 38.487 0.283 0.000 0.964 62 N HN 0.907 nan 8.380 nan 0.000 0.444 63 D N -2.566 117.884 120.400 0.084 0.000 2.622 63 D HA 0.132 4.771 4.640 -0.001 0.000 0.255 63 D C -0.339 175.980 176.300 0.032 0.000 1.246 63 D CA -0.637 53.399 54.000 0.059 0.000 0.795 63 D CB 0.632 41.467 40.800 0.058 0.000 1.369 63 D HN -0.212 nan 8.370 nan 0.000 0.425 64 E N 0.072 120.287 120.200 0.025 0.000 2.516 64 E HA 0.085 4.435 4.350 -0.001 0.000 0.199 64 E C 1.336 177.941 176.600 0.009 0.000 1.069 64 E CA 0.493 56.901 56.400 0.012 0.000 0.876 64 E CB 0.036 29.744 29.700 0.013 0.000 0.843 64 E HN 0.595 nan 8.360 nan 0.000 0.530 65 G N 0.593 109.401 108.800 0.013 0.000 2.939 65 G HA2 0.128 4.087 3.960 -0.001 0.000 0.210 65 G HA3 0.128 4.087 3.960 -0.001 0.000 0.210 65 G C 0.537 175.440 174.900 0.006 0.000 1.160 65 G CA -0.178 44.927 45.100 0.010 0.000 0.770 65 G HN -0.003 nan 8.290 nan 0.000 0.543 66 L N 0.717 121.943 121.223 0.005 0.000 2.331 66 L HA 0.577 4.916 4.340 -0.001 0.000 0.275 66 L C -0.370 176.485 176.870 -0.025 0.000 1.022 66 L CA -0.982 53.855 54.840 -0.005 0.000 0.812 66 L CB 2.031 44.094 42.059 0.006 0.000 1.257 66 L HN 0.285 nan 8.230 nan 0.000 0.435 67 E N 0.715 120.893 120.200 -0.036 0.000 2.293 67 E HA 0.357 4.706 4.350 -0.001 0.000 0.270 67 E C -1.438 175.119 176.600 -0.071 0.000 0.879 67 E CA -0.891 55.479 56.400 -0.051 0.000 0.756 67 E CB 2.045 31.722 29.700 -0.039 0.000 1.208 67 E HN 0.475 nan 8.360 nan 0.000 0.428 68 c N 3.681 122.225 118.600 -0.093 0.000 2.373 68 c HA 0.621 5.191 4.570 -0.001 0.000 0.354 68 c C 0.004 174.038 174.090 -0.093 0.000 1.249 68 c CA -0.031 56.230 56.329 -0.113 0.000 1.784 68 c CB -1.189 41.234 42.510 -0.145 0.000 2.408 68 c HN 0.544 nan 8.230 nan 0.000 0.542 69 V N 4.614 124.469 119.914 -0.098 0.000 3.007 69 V HA 0.786 4.905 4.120 -0.001 0.000 0.311 69 V C -2.705 173.282 176.094 -0.178 0.000 1.120 69 V CA -2.221 60.001 62.300 -0.130 0.000 0.980 69 V CB 1.832 33.595 31.823 -0.100 0.000 1.033 69 V HN 0.689 nan 8.190 nan 0.000 0.429 70 P HA 0.235 nan 4.420 nan 0.000 0.271 70 P C 0.427 177.618 177.300 -0.181 0.000 1.216 70 P CA 0.387 63.267 63.100 -0.367 0.000 0.771 70 P CB 1.155 32.394 31.700 -0.769 0.000 0.864 71 T N -1.175 113.313 114.554 -0.109 0.000 2.971 71 T HA 0.178 4.527 4.350 -0.001 0.000 0.252 71 T C 0.272 174.949 174.700 -0.039 0.000 1.022 71 T CA 0.030 62.094 62.100 -0.059 0.000 0.980 71 T CB 0.337 69.187 68.868 -0.030 0.000 1.044 71 T HN 0.483 nan 8.240 nan 0.000 0.501 72 E N 1.295 121.475 120.200 -0.032 0.000 2.278 72 E HA 0.350 4.700 4.350 -0.001 0.000 0.272 72 E C -1.291 175.321 176.600 0.020 0.000 0.890 72 E CA -0.614 55.784 56.400 -0.003 0.000 0.770 72 E CB 1.600 31.306 29.700 0.010 0.000 1.212 72 E HN 0.533 nan 8.360 nan 0.000 0.415 73 E N 1.952 122.170 120.200 0.031 0.000 2.423 73 E HA 0.718 5.067 4.350 -0.001 0.000 0.269 73 E C -0.969 175.663 176.600 0.052 0.000 0.948 73 E CA -0.945 55.498 56.400 0.071 0.000 0.802 73 E CB 1.991 31.753 29.700 0.104 0.000 1.339 73 E HN 0.435 nan 8.360 nan 0.000 0.445 74 S N 0.172 115.906 115.700 0.058 0.000 2.643 74 S HA 0.521 4.990 4.470 -0.001 0.000 0.270 74 S C -1.235 173.388 174.600 0.039 0.000 1.166 74 S CA -1.060 57.164 58.200 0.039 0.000 0.815 74 S CB 0.923 64.143 63.200 0.033 0.000 1.139 74 S HN 0.551 nan 8.310 nan 0.000 0.472 75 N N -0.484 118.235 118.700 0.031 0.000 2.404 75 N HA 0.805 5.544 4.740 -0.001 0.000 0.297 75 N C -1.369 174.169 175.510 0.046 0.000 1.163 75 N CA -0.697 52.375 53.050 0.036 0.000 0.864 75 N CB 1.898 40.395 38.487 0.016 0.000 1.247 75 N HN 0.755 nan 8.380 nan 0.000 0.510 76 I N -0.204 120.411 120.570 0.075 0.000 2.722 76 I HA 0.423 4.593 4.170 -0.001 0.000 0.295 76 I C -1.250 174.938 176.117 0.117 0.000 1.161 76 I CA -0.286 61.065 61.300 0.085 0.000 1.032 76 I CB 1.930 39.978 38.000 0.081 0.000 1.244 76 I HN 0.392 nan 8.210 nan 0.000 0.421 77 T N 8.114 122.717 114.554 0.082 0.000 2.797 77 T HA 0.637 4.986 4.350 -0.001 0.000 0.279 77 T C -0.472 174.282 174.700 0.091 0.000 0.991 77 T CA -0.494 61.650 62.100 0.073 0.000 0.979 77 T CB 1.105 69.988 68.868 0.025 0.000 0.943 77 T HN 0.433 nan 8.240 nan 0.000 0.444 78 M N 2.313 121.990 119.600 0.129 0.000 2.518 78 M HA 0.383 4.862 4.480 -0.001 0.000 0.300 78 M C -0.663 175.679 176.300 0.070 0.000 1.175 78 M CA -0.949 54.415 55.300 0.107 0.000 0.890 78 M CB 2.672 35.363 32.600 0.153 0.000 1.710 78 M HN 0.422 nan 8.290 nan 0.000 0.453 79 Q N 2.679 122.497 119.800 0.029 0.000 2.288 79 Q HA 0.536 4.876 4.340 -0.001 0.000 0.258 79 Q C -0.997 175.008 176.000 0.008 0.000 0.957 79 Q CA 0.005 55.808 55.803 0.001 0.000 0.919 79 Q CB 1.299 30.023 28.738 -0.022 0.000 1.185 79 Q HN 0.399 nan 8.270 nan 0.000 0.408 80 I N 2.673 123.246 120.570 0.005 0.000 2.545 80 I HA 0.306 4.475 4.170 -0.001 0.000 0.292 80 I C -0.243 175.884 176.117 0.016 0.000 1.040 80 I CA -0.862 60.459 61.300 0.035 0.000 1.068 80 I CB 1.715 39.758 38.000 0.073 0.000 1.251 80 I HN 0.716 nan 8.210 nan 0.000 0.424 81 M N 6.737 126.353 119.600 0.027 0.000 2.185 81 M HA 0.331 4.810 4.480 -0.001 0.000 0.357 81 M C -0.083 176.238 176.300 0.035 0.000 1.260 81 M CA -0.232 55.066 55.300 -0.004 0.000 1.124 81 M CB 0.605 33.200 32.600 -0.008 0.000 1.600 81 M HN 0.660 nan 8.290 nan 0.000 0.467 82 R N 6.316 126.793 120.500 -0.037 0.000 2.343 82 R HA 0.620 4.959 4.340 -0.001 0.000 0.320 82 R C -1.936 174.312 176.300 -0.085 0.000 0.956 82 R CA -0.529 55.472 56.100 -0.166 0.000 0.836 82 R CB 0.841 30.936 30.300 -0.341 0.000 1.151 82 R HN 0.823 nan 8.270 nan 0.000 0.450 83 I N 3.698 124.231 120.570 -0.061 0.000 2.404 83 I HA 0.300 4.470 4.170 -0.001 0.000 0.293 83 I C -0.234 175.924 176.117 0.069 0.000 0.992 83 I CA -1.007 60.297 61.300 0.007 0.000 1.149 83 I CB 2.145 40.117 38.000 -0.046 0.000 1.315 83 I HN 0.576 nan 8.210 nan 0.000 0.446 84 K N 7.345 127.783 120.400 0.064 0.000 2.334 84 K HA 0.378 4.697 4.320 -0.001 0.000 0.265 84 K C -2.488 174.072 176.600 -0.066 0.000 1.039 84 K CA -1.677 54.604 56.287 -0.010 0.000 0.920 84 K CB 1.129 33.628 32.500 -0.002 0.000 1.160 84 K HN 0.177 nan 8.250 nan 0.000 0.451 85 P HA -0.128 nan 4.420 nan 0.000 0.261 85 P C -0.660 176.489 177.300 -0.252 0.000 1.173 85 P CA 0.637 63.561 63.100 -0.293 0.000 0.760 85 P CB 0.302 31.796 31.700 -0.344 0.000 0.783 86 H N 0.722 119.781 119.070 -0.018 0.000 3.366 86 H HA -0.205 4.349 4.556 -0.003 0.000 0.233 86 H C 0.633 175.955 175.328 -0.010 0.000 1.102 86 H CA 1.515 57.555 56.048 -0.014 0.000 1.184 86 H CB -1.522 28.229 29.762 -0.018 0.000 1.216 86 H HN 0.629 nan 8.280 nan 0.000 0.317 87 Q N -0.387 119.444 119.800 0.053 0.000 2.586 87 Q HA 0.437 4.776 4.340 -0.001 0.000 0.243 87 Q C 1.240 177.259 176.000 0.032 0.000 0.846 87 Q CA 0.672 56.500 55.803 0.042 0.000 0.959 87 Q CB 2.072 30.826 28.738 0.027 0.000 1.227 87 Q HN 0.399 nan 8.270 nan 0.000 0.611 88 G N 0.210 109.027 108.800 0.027 0.000 2.328 88 G HA2 0.402 4.361 3.960 -0.001 0.000 0.295 88 G HA3 0.402 4.361 3.960 -0.001 0.000 0.295 88 G C -2.060 172.867 174.900 0.046 0.000 1.413 88 G CA -0.780 44.342 45.100 0.036 0.000 0.817 88 G HN -0.023 nan 8.290 nan 0.000 0.546 89 Q N -0.905 118.928 119.800 0.055 0.000 2.421 89 Q HA 0.751 5.090 4.340 -0.001 0.000 0.280 89 Q C -1.011 175.058 176.000 0.115 0.000 1.085 89 Q CA -0.971 54.868 55.803 0.060 0.000 0.807 89 Q CB 2.631 31.382 28.738 0.022 0.000 1.405 89 Q HN 0.909 nan 8.270 nan 0.000 0.419 90 H N -0.312 118.744 119.070 -0.024 0.000 3.086 90 H HA 0.540 5.097 4.556 0.002 0.000 0.353 90 H C -1.641 173.663 175.328 -0.039 0.000 1.134 90 H CA -0.489 55.543 56.048 -0.028 0.000 1.248 90 H CB 0.889 30.634 29.762 -0.028 0.000 1.878 90 H HN 0.653 nan 8.280 nan 0.000 0.527 91 I N 4.417 124.583 120.570 -0.673 0.000 2.395 91 I HA 0.546 4.715 4.170 -0.001 0.000 0.289 91 I C 0.796 176.538 176.117 -0.625 0.000 1.023 91 I CA 0.347 61.363 61.300 -0.473 0.000 1.350 91 I CB 1.267 39.109 38.000 -0.263 0.000 1.409 91 I HN 0.749 nan 8.210 nan 0.000 0.507 92 G N 4.447 113.090 108.800 -0.261 0.000 2.708 92 G HA2 0.473 4.432 3.960 -0.001 0.000 0.289 92 G HA3 0.473 4.432 3.960 -0.001 0.000 0.289 92 G C -1.483 173.383 174.900 -0.056 0.000 1.416 92 G CA -0.585 44.454 45.100 -0.103 0.000 0.829 92 G HN 0.522 nan 8.290 nan 0.000 0.480 93 E N 0.150 120.330 120.200 -0.033 0.000 2.259 93 E HA 0.457 4.806 4.350 -0.001 0.000 0.281 93 E C -0.408 176.145 176.600 -0.078 0.000 1.027 93 E CA 0.102 56.481 56.400 -0.036 0.000 0.838 93 E CB 1.509 31.197 29.700 -0.021 0.000 1.066 93 E HN 0.256 nan 8.360 nan 0.000 0.401 94 M N 1.639 121.175 119.600 -0.106 0.000 2.393 94 M HA 0.252 4.731 4.480 -0.001 0.000 0.299 94 M C -0.555 175.536 176.300 -0.349 0.000 1.103 94 M CA -0.707 54.425 55.300 -0.280 0.000 0.910 94 M CB 2.436 34.792 32.600 -0.406 0.000 1.659 94 M HN 0.315 nan 8.290 nan 0.000 0.445 95 S N 2.174 117.617 115.700 -0.427 0.000 2.489 95 S HA 0.838 5.308 4.470 -0.001 0.000 0.291 95 S C -1.384 172.854 174.600 -0.605 0.000 1.151 95 S CA -0.403 57.597 58.200 -0.332 0.000 1.082 95 S CB 0.513 63.628 63.200 -0.142 0.000 1.019 95 S HN 0.466 nan 8.310 nan 0.000 0.492 96 F N 2.433 122.402 119.950 0.031 0.000 2.603 96 F HA 0.568 5.095 4.527 -0.001 0.000 0.317 96 F C -0.375 175.408 175.800 -0.028 0.000 1.066 96 F CA -1.113 56.889 58.000 0.003 0.000 0.941 96 F CB 1.390 40.384 39.000 -0.010 0.000 1.291 96 F HN 0.425 nan 8.300 nan 0.000 0.472 97 L N 2.328 123.635 121.223 0.140 0.000 2.292 97 L HA 0.444 4.783 4.340 -0.001 0.000 0.284 97 L C -0.611 176.262 176.870 0.004 0.000 1.065 97 L CA 0.127 55.000 54.840 0.055 0.000 0.806 97 L CB 0.766 42.844 42.059 0.032 0.000 1.175 97 L HN 0.587 nan 8.230 nan 0.000 0.431 98 Q N 3.252 123.053 119.800 0.002 0.000 2.359 98 Q HA 0.442 4.781 4.340 -0.001 0.000 0.275 98 Q C -1.322 174.703 176.000 0.041 0.000 1.082 98 Q CA -0.817 54.953 55.803 -0.054 0.000 0.849 98 Q CB 2.099 30.829 28.738 -0.013 0.000 1.377 98 Q HN 0.677 nan 8.270 nan 0.000 0.452 99 H N 0.329 119.394 119.070 -0.009 0.000 2.466 99 H HA 0.255 4.810 4.556 -0.001 0.000 0.338 99 H C -0.191 175.133 175.328 -0.006 0.000 1.091 99 H CA -0.653 55.388 56.048 -0.012 0.000 1.207 99 H CB 1.274 31.021 29.762 -0.024 0.000 1.466 99 H HN 0.571 nan 8.280 nan 0.000 0.493 100 N N 1.324 120.095 118.700 0.119 0.000 2.414 100 N HA 0.087 4.826 4.740 -0.001 0.000 0.177 100 N C -0.396 175.150 175.510 0.061 0.000 1.062 100 N CA 0.470 53.562 53.050 0.070 0.000 0.890 100 N CB 0.818 39.335 38.487 0.049 0.000 1.070 100 N HN 0.420 nan 8.380 nan 0.000 0.454 101 K N -0.674 119.757 120.400 0.051 0.000 2.551 101 K HA 0.591 4.910 4.320 -0.001 0.000 0.269 101 K C -1.633 174.973 176.600 0.010 0.000 0.949 101 K CA -0.643 55.667 56.287 0.038 0.000 0.849 101 K CB 2.260 34.777 32.500 0.028 0.000 1.411 101 K HN -0.052 nan 8.250 nan 0.000 0.432 102 c N 0.445 119.055 118.600 0.016 0.000 3.154 102 c HA 0.649 5.218 4.570 -0.001 0.000 0.312 102 c C -0.922 173.172 174.090 0.006 0.000 1.349 102 c CA -0.840 55.478 56.329 -0.018 0.000 1.518 102 c CB 1.876 44.373 42.510 -0.021 0.000 1.934 102 c HN 0.891 nan 8.230 nan 0.000 0.462 103 E N -0.843 119.345 120.200 -0.019 0.000 2.412 103 E HA 0.459 4.808 4.350 -0.001 0.000 0.279 103 E C -1.700 174.883 176.600 -0.028 0.000 0.984 103 E CA -0.429 55.975 56.400 0.006 0.000 0.788 103 E CB 1.763 31.470 29.700 0.012 0.000 1.277 103 E HN 0.749 nan 8.360 nan 0.000 0.455 104 c N 2.436 121.032 118.600 -0.006 0.000 2.303 104 c HA 0.486 5.056 4.570 -0.001 0.000 0.341 104 c C -0.014 174.076 174.090 0.000 0.000 1.244 104 c CA -0.366 55.944 56.329 -0.033 0.000 1.765 104 c CB -0.998 41.498 42.510 -0.024 0.000 2.379 104 c HN 0.461 nan 8.230 nan 0.000 0.530 105 R N 3.213 123.704 120.500 -0.016 0.000 2.803 105 R HA 0.469 4.808 4.340 -0.001 0.000 0.276 105 R C -2.826 173.470 176.300 -0.006 0.000 0.978 105 R CA -1.724 54.373 56.100 -0.006 0.000 0.939 105 R CB 1.326 31.617 30.300 -0.014 0.000 1.179 105 R HN 0.338 nan 8.270 nan 0.000 0.472 106 P HA -0.052 nan 4.420 nan 0.000 0.264 106 P C -0.900 176.397 177.300 -0.006 0.000 1.183 106 P CA 0.267 63.368 63.100 0.001 0.000 0.763 106 P CB 0.441 32.143 31.700 0.004 0.000 0.807 107 K N 3.073 123.469 120.400 -0.006 0.000 2.298 107 K HA 0.186 4.506 4.320 -0.001 0.000 0.280 107 K C 0.453 177.049 176.600 -0.006 0.000 1.032 107 K CA -0.235 56.047 56.287 -0.009 0.000 0.958 107 K CB 0.589 33.084 32.500 -0.008 0.000 0.978 107 K HN 0.327 nan 8.250 nan 0.000 0.472 108 K N 0.000 120.395 120.400 -0.008 0.000 2.780 108 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 108 K CA 0.000 56.284 56.287 -0.006 0.000 0.838 108 K CB 0.000 32.496 32.500 -0.007 0.000 1.064 108 K HN 0.000 nan 8.250 nan 0.000 0.543