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 2hpl_1_A DATA FIRST_RESID 12 DATA SEQUENCE SASPAVAELC QNTPETFLEA SKLLLTYADN ILRNPSDEKY RSIRIGNTAF DATA SEQUENCE STRLLPVRGA VECLFEMGFE EGETHLIFPK KASVEQLQKI RDLIAIERSS 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.618 174.600 0.031 0.000 1.055 12 S CA 0.000 58.219 58.200 0.031 0.000 1.107 12 S CB 0.000 63.220 63.200 0.033 0.000 0.593 13 A N 2.158 124.997 122.820 0.031 0.000 2.664 13 A HA 0.708 5.028 4.320 0.001 0.000 0.338 13 A C 0.154 177.760 177.584 0.037 0.000 1.280 13 A CA -0.404 51.651 52.037 0.030 0.000 0.809 13 A CB 0.653 19.667 19.000 0.024 0.000 1.114 13 A HN 0.547 nan 8.150 nan 0.000 0.479 14 S N 3.040 118.766 115.700 0.044 0.000 2.448 14 S HA 0.383 4.853 4.470 0.001 0.000 0.279 14 S C -1.247 173.384 174.600 0.051 0.000 1.195 14 S CA -1.219 57.013 58.200 0.054 0.000 1.051 14 S CB 0.553 63.791 63.200 0.064 0.000 0.948 14 S HN 0.448 nan 8.310 nan 0.000 0.493 15 P HA -0.047 nan 4.420 nan 0.000 0.215 15 P C 1.344 178.678 177.300 0.056 0.000 1.153 15 P CA 1.337 64.466 63.100 0.049 0.000 0.853 15 P CB 0.019 31.749 31.700 0.050 0.000 0.788 16 A N -0.573 122.288 122.820 0.068 0.000 1.898 16 A HA -0.138 4.182 4.320 0.001 0.000 0.216 16 A C 2.338 179.964 177.584 0.070 0.000 1.181 16 A CA 1.795 53.874 52.037 0.070 0.000 0.620 16 A CB -1.633 17.415 19.000 0.081 0.000 0.819 16 A HN 0.040 nan 8.150 nan 0.000 0.442 17 V N -0.081 119.879 119.914 0.076 0.000 2.358 17 V HA -0.221 3.899 4.120 0.001 0.000 0.246 17 V C 3.054 179.196 176.094 0.079 0.000 1.047 17 V CA 1.817 64.172 62.300 0.091 0.000 1.035 17 V CB -1.316 30.560 31.823 0.089 0.000 0.658 17 V HN 0.606 nan 8.190 nan 0.000 0.452 18 A N 0.146 122.997 122.820 0.052 0.000 1.908 18 A HA -0.305 4.016 4.320 0.001 0.000 0.218 18 A C 2.211 179.813 177.584 0.029 0.000 1.181 18 A CA 2.307 54.361 52.037 0.029 0.000 0.627 18 A CB -0.531 18.482 19.000 0.022 0.000 0.818 18 A HN 0.596 nan 8.150 nan 0.000 0.445 19 E N -0.413 119.812 120.200 0.042 0.000 2.051 19 E HA -0.168 4.182 4.350 0.001 0.000 0.192 19 E C 1.791 178.427 176.600 0.059 0.000 0.991 19 E CA 1.250 57.675 56.400 0.041 0.000 0.799 19 E CB -0.399 29.325 29.700 0.041 0.000 0.748 19 E HN 0.398 nan 8.360 nan 0.000 0.449 20 L N 0.193 121.471 121.223 0.091 0.000 2.043 20 L HA -0.213 4.127 4.340 0.001 0.000 0.212 20 L C 2.057 179.067 176.870 0.233 0.000 1.075 20 L CA 1.798 56.736 54.840 0.162 0.000 0.752 20 L CB -0.594 41.581 42.059 0.194 0.000 0.891 20 L HN 0.349 nan 8.230 nan 0.000 0.432 21 C N -0.473 118.888 119.300 0.101 0.000 2.472 21 C HA -0.048 4.412 4.460 0.001 0.000 0.278 21 C C 2.467 177.394 174.990 -0.106 0.000 1.447 21 C CA 0.127 59.066 59.018 -0.132 0.000 1.773 21 C CB -1.056 26.573 27.740 -0.186 0.000 1.793 21 C HN 0.579 nan 8.230 nan 0.000 0.544 22 Q N 0.878 120.669 119.800 -0.016 0.000 2.435 22 Q HA 0.066 4.406 4.340 0.001 0.000 0.207 22 Q C 0.443 176.448 176.000 0.009 0.000 0.956 22 Q CA 0.447 56.243 55.803 -0.013 0.000 0.917 22 Q CB -0.215 28.524 28.738 0.002 0.000 0.997 22 Q HN 0.729 nan 8.270 nan 0.000 0.497 23 N N 2.046 120.777 118.700 0.052 0.000 2.371 23 N HA -0.002 4.739 4.740 0.001 0.000 0.243 23 N C 0.353 175.901 175.510 0.064 0.000 1.287 23 N CA 0.377 53.471 53.050 0.073 0.000 0.911 23 N CB 0.635 39.202 38.487 0.133 0.000 1.142 23 N HN 0.133 nan 8.380 nan 0.000 0.451 24 T N -1.515 113.073 114.554 0.057 0.000 2.855 24 T HA 0.063 4.413 4.350 0.001 0.000 0.314 24 T C -1.666 173.088 174.700 0.090 0.000 1.077 24 T CA -1.105 61.024 62.100 0.048 0.000 1.095 24 T CB 0.613 69.501 68.868 0.035 0.000 0.987 24 T HN 0.241 nan 8.240 nan 0.000 0.546 25 P HA -0.129 nan 4.420 nan 0.000 0.216 25 P C 1.546 178.931 177.300 0.141 0.000 1.157 25 P CA 1.251 64.415 63.100 0.107 0.000 0.880 25 P CB 0.073 31.804 31.700 0.053 0.000 0.791 26 E N -1.147 119.100 120.200 0.079 0.000 2.038 26 E HA -0.158 4.193 4.350 0.001 0.000 0.195 26 E C 1.809 178.436 176.600 0.044 0.000 1.000 26 E CA 1.850 58.281 56.400 0.052 0.000 0.803 26 E CB -0.387 29.330 29.700 0.028 0.000 0.750 26 E HN 0.169 nan 8.360 nan 0.000 0.448 27 T N 0.620 115.205 114.554 0.052 0.000 2.777 27 T HA -0.150 4.200 4.350 0.001 0.000 0.266 27 T C 1.423 176.142 174.700 0.031 0.000 1.040 27 T CA 1.079 63.196 62.100 0.028 0.000 1.141 27 T CB -0.432 68.455 68.868 0.032 0.000 0.868 27 T HN 0.225 nan 8.240 nan 0.000 0.444 28 F N 2.079 122.019 119.950 -0.017 0.000 2.065 28 F HA -0.140 4.387 4.527 0.000 0.000 0.298 28 F C 1.904 177.694 175.800 -0.016 0.000 1.112 28 F CA 1.295 59.286 58.000 -0.015 0.000 1.212 28 F CB -0.645 38.348 39.000 -0.011 0.000 0.975 28 F HN 0.051 nan 8.300 nan 0.000 0.476 29 L N 0.056 121.204 121.223 -0.125 0.000 2.042 29 L HA -0.236 4.104 4.340 0.001 0.000 0.210 29 L C 2.578 179.310 176.870 -0.230 0.000 1.076 29 L CA 2.014 56.732 54.840 -0.205 0.000 0.749 29 L CB -0.881 41.173 42.059 -0.008 0.000 0.893 29 L HN 0.306 nan 8.230 nan 0.000 0.432 30 E N 0.200 120.312 120.200 -0.146 0.000 2.031 30 E HA -0.245 4.105 4.350 0.001 0.000 0.193 30 E C 2.219 178.727 176.600 -0.154 0.000 0.994 30 E CA 1.299 57.627 56.400 -0.119 0.000 0.800 30 E CB -0.038 29.619 29.700 -0.073 0.000 0.752 30 E HN 0.434 nan 8.360 nan 0.000 0.447 31 A N 0.861 123.577 122.820 -0.174 0.000 1.873 31 A HA -0.197 4.123 4.320 0.001 0.000 0.215 31 A C 2.374 179.828 177.584 -0.218 0.000 1.186 31 A CA 2.206 54.145 52.037 -0.164 0.000 0.616 31 A CB -0.912 18.008 19.000 -0.134 0.000 0.823 31 A HN 0.467 nan 8.150 nan 0.000 0.442 32 S N 0.060 115.519 115.700 -0.402 0.000 2.399 32 S HA -0.236 4.235 4.470 0.001 0.000 0.231 32 S C 1.943 176.389 174.600 -0.257 0.000 1.022 32 S CA 1.644 59.596 58.200 -0.414 0.000 0.983 32 S CB -0.393 62.298 63.200 -0.848 0.000 0.803 32 S HN 0.630 nan 8.310 nan 0.000 0.480 33 K N 1.189 121.443 120.400 -0.244 0.000 2.026 33 K HA -0.022 4.298 4.320 0.001 0.000 0.208 33 K C 2.207 178.701 176.600 -0.176 0.000 1.048 33 K CA 1.515 57.697 56.287 -0.175 0.000 0.929 33 K CB -0.407 32.003 32.500 -0.150 0.000 0.713 33 K HN 0.437 nan 8.250 nan 0.000 0.439 34 L N 0.983 122.100 121.223 -0.177 0.000 2.046 34 L HA -0.212 4.128 4.340 0.001 0.000 0.208 34 L C 2.478 179.225 176.870 -0.205 0.000 1.077 34 L CA 1.085 55.780 54.840 -0.242 0.000 0.747 34 L CB -0.379 41.609 42.059 -0.118 0.000 0.896 34 L HN 0.238 nan 8.230 nan 0.000 0.432 35 L N -0.707 120.494 121.223 -0.038 0.000 2.046 35 L HA -0.252 4.089 4.340 0.001 0.000 0.208 35 L C 2.503 179.385 176.870 0.020 0.000 1.077 35 L CA 1.198 56.078 54.840 0.067 0.000 0.747 35 L CB -0.400 41.668 42.059 0.016 0.000 0.896 35 L HN 0.273 nan 8.230 nan 0.000 0.432 36 L N -1.010 120.179 121.223 -0.057 0.000 2.083 36 L HA -0.204 4.136 4.340 0.001 0.000 0.209 36 L C 2.583 179.401 176.870 -0.086 0.000 1.083 36 L CA 1.492 56.297 54.840 -0.057 0.000 0.752 36 L CB -0.838 41.179 42.059 -0.071 0.000 0.899 36 L HN 0.292 nan 8.230 nan 0.000 0.433 37 T N -1.311 113.144 114.554 -0.165 0.000 2.777 37 T HA -0.184 4.166 4.350 0.001 0.000 0.266 37 T C 1.733 176.320 174.700 -0.188 0.000 1.040 37 T CA 1.276 63.239 62.100 -0.227 0.000 1.141 37 T CB -0.285 68.382 68.868 -0.335 0.000 0.868 37 T HN 0.183 nan 8.240 nan 0.000 0.444 38 Y N 1.530 121.794 120.300 -0.059 0.000 2.181 38 Y HA 0.055 4.605 4.550 0.000 0.000 0.288 38 Y C 2.676 178.572 175.900 -0.007 0.000 1.146 38 Y CA 0.299 58.383 58.100 -0.025 0.000 1.164 38 Y CB -1.045 37.385 38.460 -0.049 0.000 0.982 38 Y HN 0.199 nan 8.280 nan 0.000 0.515 39 A N 0.053 122.951 122.820 0.130 0.000 1.855 39 A HA -0.163 4.157 4.320 0.001 0.000 0.215 39 A C 1.962 179.509 177.584 -0.062 0.000 1.191 39 A CA 1.948 54.005 52.037 0.035 0.000 0.613 39 A CB -0.758 18.264 19.000 0.038 0.000 0.829 39 A HN 0.321 nan 8.150 nan 0.000 0.442 40 D N 0.178 120.531 120.400 -0.078 0.000 2.144 40 D HA -0.121 4.519 4.640 0.001 0.000 0.199 40 D C 1.620 177.811 176.300 -0.183 0.000 0.984 40 D CA 1.091 55.023 54.000 -0.113 0.000 0.834 40 D CB -0.400 40.334 40.800 -0.109 0.000 0.955 40 D HN 0.339 nan 8.370 nan 0.000 0.465 41 N N 0.510 119.050 118.700 -0.268 0.000 2.149 41 N HA -0.098 4.643 4.740 0.001 0.000 0.188 41 N C 2.037 177.311 175.510 -0.393 0.000 1.019 41 N CA 0.500 53.221 53.050 -0.548 0.000 0.857 41 N CB -0.219 37.724 38.487 -0.906 0.000 0.997 41 N HN 0.311 nan 8.380 nan 0.000 0.426 42 I N 0.651 121.102 120.570 -0.198 0.000 2.202 42 I HA -0.193 3.977 4.170 0.001 0.000 0.242 42 I C 2.031 178.074 176.117 -0.124 0.000 1.091 42 I CA 0.688 61.904 61.300 -0.140 0.000 1.368 42 I CB -0.236 37.567 38.000 -0.328 0.000 1.058 42 I HN 0.032 nan 8.210 nan 0.000 0.410 43 L N 0.267 121.409 121.223 -0.136 0.000 2.079 43 L HA -0.198 4.142 4.340 0.001 0.000 0.210 43 L C 2.425 179.261 176.870 -0.056 0.000 1.081 43 L CA 1.551 56.340 54.840 -0.085 0.000 0.752 43 L CB -0.458 41.558 42.059 -0.073 0.000 0.896 43 L HN 0.209 nan 8.230 nan 0.000 0.433 44 R N -0.570 119.886 120.500 -0.073 0.000 2.312 44 R HA 0.128 4.468 4.340 0.001 0.000 0.205 44 R C 0.051 176.339 176.300 -0.020 0.000 0.904 44 R CA 0.137 56.206 56.100 -0.051 0.000 1.052 44 R CB 0.256 30.513 30.300 -0.071 0.000 1.014 44 R HN 0.353 nan 8.270 nan 0.000 0.503 45 N N 0.978 119.678 118.700 -0.001 0.000 2.703 45 N HA 0.106 4.846 4.740 0.001 0.000 0.283 45 N C -2.341 173.227 175.510 0.097 0.000 1.851 45 N CA -0.867 52.233 53.050 0.084 0.000 0.826 45 N CB 1.555 40.171 38.487 0.216 0.000 1.239 45 N HN -0.013 nan 8.380 nan 0.000 0.495 46 P HA -0.034 nan 4.420 nan 0.000 0.222 46 P C 0.938 178.275 177.300 0.062 0.000 1.147 46 P CA 1.064 64.193 63.100 0.049 0.000 0.790 46 P CB 0.374 32.095 31.700 0.034 0.000 0.780 47 S N -1.002 114.732 115.700 0.056 0.000 2.593 47 S HA 0.010 4.481 4.470 0.001 0.000 0.217 47 S C 0.717 175.339 174.600 0.037 0.000 0.966 47 S CA 0.055 58.280 58.200 0.042 0.000 0.914 47 S CB -0.501 62.717 63.200 0.030 0.000 0.776 47 S HN 0.127 nan 8.310 nan 0.000 0.523 48 D N 2.625 123.063 120.400 0.064 0.000 2.428 48 D HA 0.069 4.709 4.640 0.001 0.000 0.221 48 D C 1.260 177.548 176.300 -0.020 0.000 1.123 48 D CA -0.288 53.718 54.000 0.009 0.000 0.869 48 D CB 0.679 41.489 40.800 0.018 0.000 1.032 48 D HN 0.225 nan 8.370 nan 0.000 0.506 49 E N 4.231 124.406 120.200 -0.042 0.000 2.267 49 E HA -0.268 4.082 4.350 0.001 0.000 0.197 49 E C 1.208 177.764 176.600 -0.074 0.000 0.998 49 E CA 0.892 57.273 56.400 -0.032 0.000 0.830 49 E CB -0.310 29.370 29.700 -0.034 0.000 0.751 49 E HN 0.617 nan 8.360 nan 0.000 0.491 50 K N 0.056 120.335 120.400 -0.201 0.000 2.283 50 K HA -0.129 4.191 4.320 0.001 0.000 0.202 50 K C 1.188 177.676 176.600 -0.186 0.000 1.048 50 K CA 1.102 57.243 56.287 -0.243 0.000 0.948 50 K CB -0.411 31.883 32.500 -0.343 0.000 0.742 50 K HN 0.051 nan 8.250 nan 0.000 0.458 51 Y N 1.280 121.607 120.300 0.045 0.000 2.529 51 Y HA 0.188 4.738 4.550 0.001 0.000 0.290 51 Y C 1.284 177.241 175.900 0.096 0.000 1.177 51 Y CA -0.006 58.138 58.100 0.073 0.000 1.305 51 Y CB 0.129 38.616 38.460 0.046 0.000 1.047 51 Y HN -0.001 nan 8.280 nan 0.000 0.522 52 R N 0.116 120.727 120.500 0.184 0.000 2.317 52 R HA 0.140 4.481 4.340 0.001 0.000 0.208 52 R C 0.148 176.559 176.300 0.185 0.000 0.914 52 R CA 0.396 56.592 56.100 0.161 0.000 1.060 52 R CB 0.217 30.589 30.300 0.121 0.000 1.015 52 R HN 0.152 nan 8.270 nan 0.000 0.498 53 S N -0.063 115.738 115.700 0.168 0.000 2.548 53 S HA 0.540 5.011 4.470 0.001 0.000 0.276 53 S C -0.595 174.085 174.600 0.133 0.000 1.129 53 S CA -0.889 57.401 58.200 0.149 0.000 0.931 53 S CB 1.678 64.879 63.200 0.003 0.000 1.068 53 S HN 0.050 nan 8.310 nan 0.000 0.480 54 I N 2.623 123.220 120.570 0.044 0.000 2.447 54 I HA 0.462 4.632 4.170 0.001 0.000 0.287 54 I C 0.185 176.137 176.117 -0.275 0.000 1.023 54 I CA -0.738 60.398 61.300 -0.273 0.000 1.083 54 I CB 1.986 39.440 38.000 -0.909 0.000 1.245 54 I HN 0.662 nan 8.210 nan 0.000 0.434 55 R N 5.119 125.471 120.500 -0.246 0.000 2.401 55 R HA 0.304 4.645 4.340 0.001 0.000 0.299 55 R C 0.900 177.048 176.300 -0.254 0.000 1.064 55 R CA -0.053 55.769 56.100 -0.463 0.000 1.000 55 R CB 0.719 30.818 30.300 -0.334 0.000 0.973 55 R HN 0.691 nan 8.270 nan 0.000 0.438 56 I N 3.154 123.622 120.570 -0.171 0.000 2.361 56 I HA -0.169 4.001 4.170 0.001 0.000 0.251 56 I C 1.873 178.086 176.117 0.159 0.000 1.133 56 I CA 1.650 63.035 61.300 0.141 0.000 1.413 56 I CB -0.037 38.017 38.000 0.091 0.000 1.073 56 I HN 0.858 nan 8.210 nan 0.000 0.424 57 G N 0.205 109.020 108.800 0.026 0.000 2.985 57 G HA2 -0.104 3.856 3.960 0.001 0.000 0.209 57 G HA3 -0.104 3.856 3.960 0.001 0.000 0.209 57 G C 0.628 175.556 174.900 0.048 0.000 1.165 57 G CA -0.320 44.798 45.100 0.029 0.000 0.776 57 G HN 0.336 nan 8.290 nan 0.000 0.541 58 N N 0.840 119.582 118.700 0.069 0.000 2.356 58 N HA -0.049 4.692 4.740 0.001 0.000 0.252 58 N C 1.319 176.898 175.510 0.115 0.000 1.241 58 N CA 0.624 53.726 53.050 0.087 0.000 0.861 58 N CB 0.794 39.339 38.487 0.097 0.000 1.075 58 N HN -0.044 nan 8.380 nan 0.000 0.461 59 T N 3.733 118.332 114.554 0.076 0.000 2.652 59 T HA -0.160 4.191 4.350 0.001 0.000 0.267 59 T C 1.832 176.573 174.700 0.068 0.000 1.039 59 T CA 1.916 64.050 62.100 0.057 0.000 1.153 59 T CB -0.410 68.480 68.868 0.036 0.000 0.863 59 T HN 0.747 nan 8.240 nan 0.000 0.428 60 A N 1.124 123.999 122.820 0.092 0.000 1.865 60 A HA -0.081 4.239 4.320 0.001 0.000 0.217 60 A C 2.058 179.727 177.584 0.140 0.000 1.191 60 A CA 1.654 53.748 52.037 0.095 0.000 0.623 60 A CB -1.084 17.975 19.000 0.098 0.000 0.826 60 A HN 0.451 nan 8.150 nan 0.000 0.444 61 F N 1.924 121.901 119.950 0.045 0.000 2.102 61 F HA -0.193 4.335 4.527 0.000 0.000 0.298 61 F C 2.818 178.610 175.800 -0.015 0.000 1.105 61 F CA 2.048 60.069 58.000 0.035 0.000 1.239 61 F CB -0.423 38.584 39.000 0.011 0.000 0.991 61 F HN 0.322 nan 8.300 nan 0.000 0.474 62 S N -1.571 114.121 115.700 -0.015 0.000 2.428 62 S HA -0.131 4.339 4.470 0.001 0.000 0.230 62 S C 1.882 176.407 174.600 -0.125 0.000 1.014 62 S CA 1.274 59.402 58.200 -0.119 0.000 0.957 62 S CB -1.194 62.003 63.200 -0.005 0.000 0.784 62 S HN 0.569 nan 8.310 nan 0.000 0.499 63 T N -0.699 113.813 114.554 -0.071 0.000 3.039 63 T HA 0.289 4.639 4.350 0.001 0.000 0.250 63 T C 1.784 176.442 174.700 -0.069 0.000 1.052 63 T CA -0.171 61.894 62.100 -0.059 0.000 1.125 63 T CB -0.147 68.705 68.868 -0.026 0.000 0.908 63 T HN 0.384 nan 8.240 nan 0.000 0.473 64 R N -0.485 119.973 120.500 -0.069 0.000 2.335 64 R HA 0.537 4.878 4.340 0.001 0.000 0.210 64 R C 1.761 178.003 176.300 -0.097 0.000 0.892 64 R CA 0.061 56.122 56.100 -0.065 0.000 1.048 64 R CB 0.251 30.530 30.300 -0.035 0.000 1.067 64 R HN 0.296 nan 8.270 nan 0.000 0.524 65 L N -0.434 120.688 121.223 -0.168 0.000 2.614 65 L HA 0.206 4.546 4.340 0.001 0.000 0.185 65 L C 1.650 178.321 176.870 -0.332 0.000 1.098 65 L CA 0.371 55.076 54.840 -0.224 0.000 0.852 65 L CB 0.096 42.036 42.059 -0.198 0.000 1.213 65 L HN 0.002 nan 8.230 nan 0.000 0.491 66 L N 0.788 121.692 121.223 -0.532 0.000 2.081 66 L HA -0.149 4.191 4.340 0.001 0.000 0.212 66 L C -0.532 176.195 176.870 -0.239 0.000 1.080 66 L CA 1.246 55.811 54.840 -0.458 0.000 0.754 66 L CB -1.638 40.116 42.059 -0.508 0.000 0.893 66 L HN 0.334 nan 8.230 nan 0.000 0.433 67 P HA -0.019 nan 4.420 nan 0.000 0.237 67 P C -0.011 177.239 177.300 -0.084 0.000 1.178 67 P CA 0.590 63.625 63.100 -0.110 0.000 0.766 67 P CB 0.111 31.759 31.700 -0.087 0.000 0.876 68 V N 2.190 122.045 119.914 -0.098 0.000 2.432 68 V HA 0.146 4.266 4.120 0.001 0.000 0.275 68 V C 0.953 177.019 176.094 -0.046 0.000 1.043 68 V CA -0.986 61.277 62.300 -0.062 0.000 0.925 68 V CB 0.659 32.444 31.823 -0.064 0.000 0.985 68 V HN 0.154 nan 8.190 nan 0.000 0.466 69 R N 4.096 124.585 120.500 -0.018 0.000 2.502 69 R HA 0.378 4.718 4.340 0.001 0.000 0.292 69 R C 0.947 177.251 176.300 0.007 0.000 0.998 69 R CA 0.624 56.721 56.100 -0.004 0.000 1.056 69 R CB -0.128 30.177 30.300 0.008 0.000 0.939 69 R HN 1.083 nan 8.270 nan 0.000 0.411 70 G N 1.882 110.683 108.800 0.003 0.000 2.241 70 G HA2 -0.411 3.549 3.960 0.001 0.000 0.244 70 G HA3 -0.411 3.549 3.960 0.001 0.000 0.244 70 G C 0.870 175.761 174.900 -0.014 0.000 0.998 70 G CA 0.370 45.479 45.100 0.015 0.000 0.621 70 G HN 0.870 nan 8.290 nan 0.000 0.519 71 A N -0.189 122.600 122.820 -0.051 0.000 1.897 71 A HA 0.425 4.745 4.320 0.001 0.000 0.215 71 A C 2.513 180.004 177.584 -0.154 0.000 1.181 71 A CA 2.558 54.545 52.037 -0.084 0.000 0.620 71 A CB -0.578 18.362 19.000 -0.101 0.000 0.821 71 A HN 1.335 nan 8.150 nan 0.000 0.443 72 V N 0.178 119.959 119.914 -0.223 0.000 2.427 72 V HA -0.201 3.919 4.120 0.001 0.000 0.248 72 V C 2.268 178.039 176.094 -0.538 0.000 1.051 72 V CA 2.709 64.760 62.300 -0.415 0.000 1.048 72 V CB -0.557 31.008 31.823 -0.429 0.000 0.666 72 V HN 0.650 nan 8.190 nan 0.000 0.456 73 E N -0.692 119.381 120.200 -0.212 0.000 2.153 73 E HA -0.191 4.159 4.350 0.001 0.000 0.194 73 E C 2.171 178.788 176.600 0.029 0.000 0.988 73 E CA 1.642 58.044 56.400 0.003 0.000 0.811 73 E CB -0.598 29.169 29.700 0.111 0.000 0.746 73 E HN 0.706 nan 8.360 nan 0.000 0.466 74 C N 0.081 119.370 119.300 -0.017 0.000 2.429 74 C HA -0.098 4.362 4.460 0.001 0.000 0.277 74 C C 2.458 177.480 174.990 0.054 0.000 1.262 74 C CA 0.478 59.518 59.018 0.035 0.000 1.733 74 C CB -0.963 26.791 27.740 0.023 0.000 2.010 74 C HN 0.419 nan 8.230 nan 0.000 0.483 75 L N -0.319 120.859 121.223 -0.075 0.000 2.046 75 L HA -0.143 4.197 4.340 0.001 0.000 0.208 75 L C 2.499 179.523 176.870 0.257 0.000 1.077 75 L CA 1.565 56.378 54.840 -0.045 0.000 0.747 75 L CB -0.688 41.107 42.059 -0.440 0.000 0.896 75 L HN 0.218 nan 8.230 nan 0.000 0.432 76 F N 0.437 120.492 119.950 0.176 0.000 2.134 76 F HA -0.190 4.338 4.527 0.000 0.000 0.299 76 F C 2.589 178.488 175.800 0.165 0.000 1.097 76 F CA 1.036 59.141 58.000 0.175 0.000 1.264 76 F CB -0.893 38.172 39.000 0.108 0.000 1.001 76 F HN 0.119 nan 8.300 nan 0.000 0.479 77 E N -0.361 120.033 120.200 0.323 0.000 2.153 77 E HA -0.216 4.134 4.350 0.001 0.000 0.194 77 E C 2.224 178.962 176.600 0.230 0.000 0.988 77 E CA 1.121 57.655 56.400 0.224 0.000 0.811 77 E CB -0.302 29.497 29.700 0.166 0.000 0.746 77 E HN 0.407 nan 8.360 nan 0.000 0.466 78 M N -1.095 118.680 119.600 0.291 0.000 2.279 78 M HA -0.093 4.387 4.480 0.001 0.000 0.264 78 M C 1.454 178.007 176.300 0.421 0.000 1.062 78 M CA 1.554 57.062 55.300 0.346 0.000 1.099 78 M CB 0.277 33.137 32.600 0.434 0.000 1.394 78 M HN 0.361 nan 8.290 nan 0.000 0.426 79 G N -0.969 108.061 108.800 0.384 0.000 2.227 79 G HA2 -0.150 3.810 3.960 0.001 0.000 0.168 79 G HA3 -0.150 3.810 3.960 0.001 0.000 0.168 79 G C -0.097 174.858 174.900 0.093 0.000 1.006 79 G CA -0.833 44.361 45.100 0.157 0.000 0.684 79 G HN 0.281 nan 8.290 nan 0.000 0.489 80 F N 1.761 121.887 119.950 0.293 0.000 2.506 80 F HA 0.508 5.036 4.527 0.001 0.000 0.351 80 F C 1.081 177.041 175.800 0.267 0.000 1.136 80 F CA 0.364 58.527 58.000 0.271 0.000 1.298 80 F CB 0.650 39.805 39.000 0.259 0.000 1.145 80 F HN 0.038 nan 8.300 nan 0.000 0.593 81 E N 1.026 121.428 120.200 0.337 0.000 2.227 81 E HA 0.194 4.545 4.350 0.001 0.000 0.268 81 E C -1.109 175.654 176.600 0.272 0.000 0.907 81 E CA -0.962 55.566 56.400 0.212 0.000 0.786 81 E CB 1.836 31.569 29.700 0.056 0.000 1.191 81 E HN 0.504 nan 8.360 nan 0.000 0.411 82 E N 1.543 121.873 120.200 0.216 0.000 2.152 82 E HA 0.324 4.674 4.350 0.001 0.000 0.285 82 E C -0.322 176.359 176.600 0.134 0.000 1.043 82 E CA -0.359 56.184 56.400 0.239 0.000 0.839 82 E CB 0.701 30.559 29.700 0.263 0.000 1.069 82 E HN 0.617 nan 8.360 nan 0.000 0.399 83 G N 3.058 111.945 108.800 0.144 0.000 2.583 83 G HA2 0.041 4.001 3.960 0.001 0.000 0.280 83 G HA3 0.041 4.001 3.960 0.001 0.000 0.280 83 G C 0.450 175.415 174.900 0.108 0.000 1.376 83 G CA -0.320 44.845 45.100 0.109 0.000 1.043 83 G HN 0.613 nan 8.290 nan 0.000 0.538 84 E N -0.652 119.604 120.200 0.094 0.000 2.072 84 E HA -0.103 4.247 4.350 0.001 0.000 0.191 84 E C 2.484 179.132 176.600 0.079 0.000 0.985 84 E CA 1.994 58.441 56.400 0.078 0.000 0.801 84 E CB -0.218 29.520 29.700 0.064 0.000 0.750 84 E HN 0.576 nan 8.360 nan 0.000 0.452 85 T N -2.589 112.033 114.554 0.113 0.000 2.959 85 T HA 0.116 4.466 4.350 0.001 0.000 0.254 85 T C 0.774 175.392 174.700 -0.135 0.000 1.003 85 T CA -0.195 61.924 62.100 0.031 0.000 0.950 85 T CB 0.233 69.147 68.868 0.078 0.000 1.090 85 T HN 0.030 nan 8.240 nan 0.000 0.503 86 H N -0.013 119.081 119.070 0.039 0.000 2.895 86 H HA 0.530 5.086 4.556 0.000 0.000 0.373 86 H C -1.408 173.953 175.328 0.056 0.000 1.174 86 H CA -1.065 54.994 56.048 0.018 0.000 1.144 86 H CB 2.058 31.825 29.762 0.008 0.000 1.793 86 H HN -0.008 nan 8.280 nan 0.000 0.551 87 L N 2.886 124.195 121.223 0.144 0.000 2.305 87 L HA 0.200 4.541 4.340 0.001 0.000 0.281 87 L C -0.136 176.931 176.870 0.329 0.000 1.085 87 L CA -0.025 54.948 54.840 0.221 0.000 0.813 87 L CB 0.443 42.556 42.059 0.090 0.000 1.157 87 L HN 0.393 nan 8.230 nan 0.000 0.436 88 I N 3.396 124.177 120.570 0.351 0.000 2.465 88 I HA 0.203 4.373 4.170 0.001 0.000 0.291 88 I C -0.568 175.621 176.117 0.119 0.000 1.014 88 I CA -0.504 60.932 61.300 0.227 0.000 1.093 88 I CB 1.607 39.662 38.000 0.092 0.000 1.267 88 I HN 0.379 nan 8.210 nan 0.000 0.431 89 F N 9.214 128.991 119.950 -0.288 0.000 2.405 89 F HA 0.398 4.926 4.527 0.000 0.000 0.358 89 F C -1.865 173.794 175.800 -0.235 0.000 1.151 89 F CA -1.834 55.833 58.000 -0.555 0.000 1.161 89 F CB 0.446 38.913 39.000 -0.890 0.000 1.245 89 F HN 0.263 nan 8.300 nan 0.000 0.545 90 P HA 0.094 nan 4.420 nan 0.000 0.276 90 P C 0.074 177.197 177.300 -0.295 0.000 1.252 90 P CA -0.329 62.601 63.100 -0.283 0.000 0.802 90 P CB 1.178 32.737 31.700 -0.235 0.000 1.035 91 K N 0.758 121.067 120.400 -0.151 0.000 2.113 91 K HA -0.177 4.143 4.320 0.001 0.000 0.208 91 K C 1.877 178.401 176.600 -0.127 0.000 1.047 91 K CA 1.937 58.163 56.287 -0.101 0.000 0.928 91 K CB -0.218 32.246 32.500 -0.059 0.000 0.716 91 K HN 0.563 nan 8.250 nan 0.000 0.446 92 K N 0.499 120.807 120.400 -0.153 0.000 2.362 92 K HA 0.045 4.365 4.320 0.001 0.000 0.200 92 K C 0.591 177.084 176.600 -0.177 0.000 1.046 92 K CA 0.591 56.797 56.287 -0.135 0.000 0.952 92 K CB -0.009 32.422 32.500 -0.116 0.000 0.753 92 K HN -0.056 nan 8.250 nan 0.000 0.466 93 A N 2.290 124.910 122.820 -0.332 0.000 2.401 93 A HA 0.239 4.559 4.320 0.001 0.000 0.259 93 A C 0.152 177.629 177.584 -0.179 0.000 1.103 93 A CA -0.355 51.426 52.037 -0.426 0.000 0.789 93 A CB 0.384 18.698 19.000 -1.144 0.000 1.035 93 A HN 0.470 nan 8.150 nan 0.000 0.491 94 S N 1.708 117.387 115.700 -0.034 0.000 2.565 94 S HA 0.315 4.785 4.470 0.001 0.000 0.274 94 S C 1.147 175.863 174.600 0.192 0.000 1.309 94 S CA -0.208 58.033 58.200 0.069 0.000 1.043 94 S CB 1.134 64.361 63.200 0.046 0.000 0.939 94 S HN 1.722 nan 8.310 nan 0.000 0.504 95 V N 0.107 120.120 119.914 0.166 0.000 2.490 95 V HA -0.125 3.995 4.120 0.001 0.000 0.250 95 V C 2.282 178.438 176.094 0.102 0.000 1.061 95 V CA 1.941 64.325 62.300 0.141 0.000 1.064 95 V CB -1.355 30.514 31.823 0.077 0.000 0.670 95 V HN 1.048 nan 8.190 nan 0.000 0.461 96 E N 0.568 120.818 120.200 0.083 0.000 2.058 96 E HA -0.370 3.980 4.350 0.001 0.000 0.194 96 E C 2.303 178.949 176.600 0.077 0.000 0.997 96 E CA 2.076 58.515 56.400 0.065 0.000 0.801 96 E CB -0.165 29.565 29.700 0.050 0.000 0.746 96 E HN 0.717 nan 8.360 nan 0.000 0.450 97 Q N 0.500 120.357 119.800 0.097 0.000 2.119 97 Q HA -0.131 4.210 4.340 0.001 0.000 0.201 97 Q C 2.148 178.231 176.000 0.137 0.000 0.972 97 Q CA 1.101 56.968 55.803 0.107 0.000 0.847 97 Q CB -0.360 28.441 28.738 0.106 0.000 0.903 97 Q HN 0.366 nan 8.270 nan 0.000 0.433 98 L N 0.417 121.744 121.223 0.174 0.000 1.989 98 L HA -0.192 4.148 4.340 0.001 0.000 0.211 98 L C 2.323 179.242 176.870 0.081 0.000 1.071 98 L CA 2.385 57.314 54.840 0.148 0.000 0.749 98 L CB -1.032 41.072 42.059 0.075 0.000 0.890 98 L HN 0.346 nan 8.230 nan 0.000 0.431 99 Q N 0.140 119.975 119.800 0.059 0.000 2.096 99 Q HA -0.288 4.052 4.340 0.001 0.000 0.204 99 Q C 2.347 178.376 176.000 0.049 0.000 0.982 99 Q CA 2.442 58.269 55.803 0.040 0.000 0.850 99 Q CB -0.413 28.345 28.738 0.033 0.000 0.901 99 Q HN 0.567 nan 8.270 nan 0.000 0.422 100 K N -0.419 120.017 120.400 0.059 0.000 2.044 100 K HA -0.183 4.137 4.320 0.001 0.000 0.210 100 K C 1.703 178.341 176.600 0.063 0.000 1.049 100 K CA 1.732 58.053 56.287 0.058 0.000 0.927 100 K CB -0.194 32.343 32.500 0.061 0.000 0.713 100 K HN 0.278 nan 8.250 nan 0.000 0.443 101 I N 1.446 122.064 120.570 0.079 0.000 2.353 101 I HA -0.172 3.998 4.170 0.001 0.000 0.248 101 I C 2.599 178.758 176.117 0.071 0.000 1.119 101 I CA 0.945 62.295 61.300 0.084 0.000 1.417 101 I CB -1.413 36.654 38.000 0.111 0.000 1.078 101 I HN 0.306 nan 8.210 nan 0.000 0.421 102 R N 1.614 122.151 120.500 0.062 0.000 2.096 102 R HA -0.215 4.125 4.340 0.001 0.000 0.240 102 R C 1.648 177.970 176.300 0.038 0.000 1.139 102 R CA 2.071 58.196 56.100 0.042 0.000 0.952 102 R CB -0.471 29.845 30.300 0.026 0.000 0.854 102 R HN 0.322 nan 8.270 nan 0.000 0.436 103 D N 0.623 121.046 120.400 0.038 0.000 2.144 103 D HA -0.134 4.506 4.640 0.001 0.000 0.199 103 D C 2.104 178.430 176.300 0.044 0.000 0.984 103 D CA 0.948 54.969 54.000 0.035 0.000 0.834 103 D CB -0.250 40.569 40.800 0.031 0.000 0.955 103 D HN 0.265 nan 8.370 nan 0.000 0.465 104 L N 0.262 121.516 121.223 0.052 0.000 2.056 104 L HA -0.101 4.240 4.340 0.001 0.000 0.207 104 L C 2.481 179.398 176.870 0.079 0.000 1.078 104 L CA 0.706 55.582 54.840 0.060 0.000 0.749 104 L CB -0.261 41.836 42.059 0.063 0.000 0.901 104 L HN 0.012 nan 8.230 nan 0.000 0.433 105 I N -0.206 120.414 120.570 0.084 0.000 2.252 105 I HA -0.242 3.929 4.170 0.001 0.000 0.245 105 I C 2.805 178.988 176.117 0.111 0.000 1.102 105 I CA 1.047 62.414 61.300 0.111 0.000 1.385 105 I CB -0.432 37.606 38.000 0.064 0.000 1.064 105 I HN 0.174 nan 8.210 nan 0.000 0.414 106 A N 1.132 123.991 122.820 0.065 0.000 1.908 106 A HA -0.192 4.128 4.320 0.001 0.000 0.218 106 A C 2.300 179.923 177.584 0.066 0.000 1.181 106 A CA 1.524 53.592 52.037 0.052 0.000 0.627 106 A CB -0.873 18.144 19.000 0.028 0.000 0.818 106 A HN 0.377 nan 8.150 nan 0.000 0.445 107 I N -0.169 120.437 120.570 0.061 0.000 2.194 107 I HA -0.256 3.914 4.170 0.001 0.000 0.246 107 I C 2.284 178.441 176.117 0.067 0.000 1.093 107 I CA 1.469 62.800 61.300 0.052 0.000 1.355 107 I CB -0.290 37.733 38.000 0.039 0.000 1.046 107 I HN 0.302 nan 8.210 nan 0.000 0.413 108 E N 0.525 120.790 120.200 0.108 0.000 2.208 108 E HA -0.116 4.234 4.350 0.001 0.000 0.193 108 E C 2.203 178.930 176.600 0.212 0.000 0.988 108 E CA 0.749 57.216 56.400 0.112 0.000 0.828 108 E CB -0.178 29.605 29.700 0.139 0.000 0.763 108 E HN 0.507 nan 8.360 nan 0.000 0.478 109 R N 0.705 121.367 120.500 0.271 0.000 2.193 109 R HA -0.000 4.340 4.340 0.001 0.000 0.213 109 R C 2.204 178.583 176.300 0.132 0.000 1.055 109 R CA 1.149 57.401 56.100 0.254 0.000 0.995 109 R CB -0.008 30.368 30.300 0.126 0.000 0.893 109 R HN 0.085 nan 8.270 nan 0.000 0.459 110 S N -1.069 114.682 115.700 0.085 0.000 2.593 110 S HA 0.159 4.630 4.470 0.001 0.000 0.217 110 S C 0.667 175.288 174.600 0.036 0.000 0.966 110 S CA -0.398 57.832 58.200 0.049 0.000 0.914 110 S CB 0.474 63.695 63.200 0.035 0.000 0.776 110 S HN -0.077 nan 8.310 nan 0.000 0.523 111 S N 0.000 115.721 115.700 0.036 0.000 2.498 111 S HA 0.000 4.470 4.470 0.001 0.000 0.327 111 S CA 0.000 58.201 58.200 0.002 0.000 1.107 111 S CB 0.000 63.191 63.200 -0.015 0.000 0.593 111 S HN 0.000 nan 8.310 nan 0.000 0.517