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 1frd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ASYQVRLINK KQDIDTTIEI DEETTILDGA EENGIELPFS CHSGSCSSCV DATA SEQUENCE GKVVEGEVDQ SDQIFLDDEQ MGKGFALLCV TYPRSNCTIK THQEPYLA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.350 177.584 -0.390 0.000 1.274 1 A CA 0.000 51.873 52.037 -0.273 0.000 0.836 1 A CB 0.000 18.771 19.000 -0.382 0.000 0.831 2 S N 0.007 115.436 115.700 -0.452 0.000 2.568 2 S HA 0.940 5.407 4.470 -0.004 0.000 0.302 2 S C -1.063 173.201 174.600 -0.561 0.000 1.082 2 S CA -0.526 57.463 58.200 -0.350 0.000 1.009 2 S CB 1.223 64.332 63.200 -0.153 0.000 1.069 2 S HN 0.906 nan 8.310 nan 0.000 0.500 3 Y N -0.114 120.198 120.300 0.020 0.000 2.576 3 Y HA 0.467 5.014 4.550 -0.005 0.000 0.346 3 Y C 0.113 176.021 175.900 0.014 0.000 1.018 3 Y CA -0.944 57.167 58.100 0.017 0.000 1.050 3 Y CB 1.773 40.246 38.460 0.022 0.000 1.280 3 Y HN 0.644 nan 8.280 nan 0.000 0.474 4 Q N 1.383 121.301 119.800 0.196 0.000 2.256 4 Q HA 0.576 4.914 4.340 -0.004 0.000 0.254 4 Q C -1.291 174.766 176.000 0.094 0.000 0.916 4 Q CA -0.724 55.143 55.803 0.107 0.000 0.932 4 Q CB 2.043 30.826 28.738 0.075 0.000 1.207 4 Q HN 0.385 nan 8.270 nan 0.000 0.426 5 V N 3.595 123.549 119.914 0.068 0.000 2.407 5 V HA 0.351 4.468 4.120 -0.004 0.000 0.291 5 V C -0.249 175.864 176.094 0.031 0.000 1.018 5 V CA -0.700 61.627 62.300 0.045 0.000 0.842 5 V CB 1.601 33.449 31.823 0.042 0.000 0.996 5 V HN 0.638 nan 8.190 nan 0.000 0.426 6 R N 5.271 125.785 120.500 0.023 0.000 2.265 6 R HA 0.660 4.997 4.340 -0.004 0.000 0.319 6 R C -1.367 174.945 176.300 0.019 0.000 1.006 6 R CA -0.536 55.576 56.100 0.020 0.000 0.880 6 R CB 0.812 31.121 30.300 0.015 0.000 1.077 6 R HN 0.686 nan 8.270 nan 0.000 0.454 7 L N 6.595 127.833 121.223 0.026 0.000 2.296 7 L HA 0.514 4.851 4.340 -0.004 0.000 0.286 7 L C -0.399 176.495 176.870 0.041 0.000 1.023 7 L CA -0.649 54.212 54.840 0.036 0.000 0.812 7 L CB 1.605 43.690 42.059 0.044 0.000 1.223 7 L HN 0.556 nan 8.230 nan 0.000 0.421 8 I N 3.562 124.159 120.570 0.046 0.000 2.545 8 I HA 0.446 4.613 4.170 -0.004 0.000 0.292 8 I C -0.529 175.624 176.117 0.060 0.000 1.040 8 I CA -0.508 60.817 61.300 0.041 0.000 1.068 8 I CB 2.092 40.104 38.000 0.020 0.000 1.251 8 I HN 0.612 nan 8.210 nan 0.000 0.424 9 N N 4.997 123.720 118.700 0.038 0.000 2.976 9 N HA 0.044 4.781 4.740 -0.004 0.000 0.249 9 N C 0.105 175.602 175.510 -0.021 0.000 1.258 9 N CA -0.251 52.809 53.050 0.018 0.000 0.864 9 N CB 1.530 40.023 38.487 0.011 0.000 1.551 9 N HN 0.610 nan 8.380 nan 0.000 0.607 10 K N 2.975 123.365 120.400 -0.017 0.000 1.991 10 K HA -0.030 4.287 4.320 -0.004 0.000 0.212 10 K C 1.373 177.952 176.600 -0.036 0.000 1.049 10 K CA 1.848 58.122 56.287 -0.022 0.000 0.932 10 K CB 0.088 32.577 32.500 -0.017 0.000 0.717 10 K HN 0.480 nan 8.250 nan 0.000 0.441 11 K N -0.086 120.287 120.400 -0.044 0.000 2.127 11 K HA -0.182 4.135 4.320 -0.004 0.000 0.208 11 K C 1.921 178.471 176.600 -0.084 0.000 1.047 11 K CA 1.592 57.846 56.287 -0.055 0.000 0.927 11 K CB -0.094 32.375 32.500 -0.052 0.000 0.716 11 K HN 0.282 nan 8.250 nan 0.000 0.450 12 Q N 0.583 120.302 119.800 -0.134 0.000 2.360 12 Q HA -0.032 4.305 4.340 -0.004 0.000 0.202 12 Q C -0.474 175.492 176.000 -0.057 0.000 0.915 12 Q CA 0.329 56.052 55.803 -0.133 0.000 0.943 12 Q CB 0.161 28.741 28.738 -0.264 0.000 1.064 12 Q HN 0.247 nan 8.270 nan 0.000 0.511 13 D N 0.243 120.617 120.400 -0.043 0.000 2.746 13 D HA -0.179 4.458 4.640 -0.004 0.000 0.241 13 D C -1.264 175.033 176.300 -0.005 0.000 1.140 13 D CA 0.379 54.368 54.000 -0.018 0.000 0.707 13 D CB -1.175 39.618 40.800 -0.012 0.000 1.034 13 D HN 0.251 nan 8.370 nan 0.000 0.423 14 I N 0.704 121.273 120.570 -0.001 0.000 2.545 14 I HA 0.422 4.589 4.170 -0.004 0.000 0.292 14 I C -0.103 176.026 176.117 0.020 0.000 1.040 14 I CA -0.601 60.711 61.300 0.020 0.000 1.068 14 I CB 2.096 40.123 38.000 0.045 0.000 1.251 14 I HN 0.004 nan 8.210 nan 0.000 0.424 15 D N 4.546 124.958 120.400 0.020 0.000 3.250 15 D HA 0.153 4.790 4.640 -0.004 0.000 0.252 15 D C -1.341 174.970 176.300 0.018 0.000 1.342 15 D CA 0.015 54.026 54.000 0.017 0.000 0.807 15 D CB 0.983 41.789 40.800 0.010 0.000 1.449 15 D HN 0.459 nan 8.370 nan 0.000 0.610 16 T N 0.500 115.067 114.554 0.023 0.000 2.906 16 T HA 0.502 4.849 4.350 -0.004 0.000 0.295 16 T C -0.262 174.452 174.700 0.023 0.000 1.061 16 T CA -0.337 61.776 62.100 0.021 0.000 1.000 16 T CB 2.117 70.999 68.868 0.024 0.000 1.103 16 T HN -0.037 nan 8.240 nan 0.000 0.486 17 T N 3.179 117.745 114.554 0.021 0.000 2.829 17 T HA 0.706 5.054 4.350 -0.004 0.000 0.282 17 T C 0.014 174.729 174.700 0.024 0.000 0.990 17 T CA -0.603 61.511 62.100 0.024 0.000 1.028 17 T CB 0.193 69.075 68.868 0.023 0.000 0.951 17 T HN 0.583 nan 8.240 nan 0.000 0.460 18 I N -0.408 120.179 120.570 0.028 0.000 2.892 18 I HA 0.738 4.905 4.170 -0.004 0.000 0.306 18 I C -0.620 175.517 176.117 0.034 0.000 1.078 18 I CA -1.188 60.128 61.300 0.027 0.000 1.032 18 I CB 2.474 40.489 38.000 0.025 0.000 1.229 18 I HN 0.482 nan 8.210 nan 0.000 0.435 19 E N 5.586 125.803 120.200 0.028 0.000 2.129 19 E HA 0.637 4.985 4.350 -0.004 0.000 0.268 19 E C -1.220 175.397 176.600 0.028 0.000 0.900 19 E CA -0.763 55.655 56.400 0.029 0.000 0.755 19 E CB 1.602 31.310 29.700 0.014 0.000 1.117 19 E HN 0.695 nan 8.360 nan 0.000 0.410 20 I N 0.505 121.101 120.570 0.044 0.000 2.828 20 I HA 0.566 4.734 4.170 -0.004 0.000 0.302 20 I C -0.582 175.563 176.117 0.047 0.000 1.101 20 I CA -1.222 60.105 61.300 0.046 0.000 1.031 20 I CB 2.050 40.085 38.000 0.059 0.000 1.231 20 I HN 0.360 nan 8.210 nan 0.000 0.427 21 D N 2.638 123.061 120.400 0.038 0.000 2.362 21 D HA 0.014 4.651 4.640 -0.004 0.000 0.242 21 D C 1.235 177.596 176.300 0.102 0.000 1.132 21 D CA 0.041 54.057 54.000 0.028 0.000 0.907 21 D CB 1.126 41.943 40.800 0.028 0.000 1.195 21 D HN 0.784 nan 8.370 nan 0.000 0.429 22 E N 1.265 121.524 120.200 0.099 0.000 2.409 22 E HA -0.169 4.179 4.350 -0.004 0.000 0.198 22 E C 0.569 177.289 176.600 0.199 0.000 1.024 22 E CA 0.937 57.468 56.400 0.218 0.000 0.861 22 E CB -0.014 29.853 29.700 0.279 0.000 0.788 22 E HN 0.555 nan 8.360 nan 0.000 0.521 23 E N 0.692 120.974 120.200 0.137 0.000 2.463 23 E HA 0.080 4.428 4.350 -0.004 0.000 0.193 23 E C -0.468 176.307 176.600 0.292 0.000 1.041 23 E CA 0.014 56.484 56.400 0.118 0.000 0.879 23 E CB 0.767 30.485 29.700 0.031 0.000 0.997 23 E HN 0.101 nan 8.360 nan 0.000 0.478 24 T N 1.495 116.223 114.554 0.291 0.000 2.794 24 T HA 0.167 4.515 4.350 -0.004 0.000 0.280 24 T C 0.292 175.052 174.700 0.100 0.000 0.987 24 T CA -0.657 61.561 62.100 0.197 0.000 0.993 24 T CB 1.499 70.424 68.868 0.094 0.000 0.939 24 T HN 0.112 nan 8.240 nan 0.000 0.449 25 T N 1.181 115.647 114.554 -0.146 0.000 2.860 25 T HA 0.209 4.557 4.350 -0.004 0.000 0.299 25 T C 1.728 176.300 174.700 -0.214 0.000 1.045 25 T CA -0.883 60.941 62.100 -0.460 0.000 1.071 25 T CB 0.357 68.923 68.868 -0.504 0.000 0.985 25 T HN 0.315 nan 8.240 nan 0.000 0.537 26 I N 1.141 121.582 120.570 -0.215 0.000 2.208 26 I HA -0.090 4.077 4.170 -0.004 0.000 0.245 26 I C 2.328 178.374 176.117 -0.119 0.000 1.097 26 I CA 1.198 62.427 61.300 -0.118 0.000 1.363 26 I CB -1.555 36.386 38.000 -0.097 0.000 1.051 26 I HN 0.672 nan 8.210 nan 0.000 0.413 27 L N 1.198 122.314 121.223 -0.179 0.000 2.056 27 L HA -0.191 4.146 4.340 -0.004 0.000 0.207 27 L C 2.089 178.867 176.870 -0.153 0.000 1.078 27 L CA 1.947 56.674 54.840 -0.188 0.000 0.749 27 L CB -0.688 41.177 42.059 -0.324 0.000 0.901 27 L HN 0.140 nan 8.230 nan 0.000 0.433 28 D N -0.251 120.064 120.400 -0.142 0.000 2.117 28 D HA -0.137 4.500 4.640 -0.004 0.000 0.197 28 D C 2.104 178.379 176.300 -0.042 0.000 0.987 28 D CA 1.433 55.388 54.000 -0.075 0.000 0.829 28 D CB -0.540 40.239 40.800 -0.034 0.000 0.961 28 D HN 0.540 nan 8.370 nan 0.000 0.460 29 G N 0.926 109.704 108.800 -0.038 0.000 2.421 29 G HA2 -0.179 3.779 3.960 -0.004 0.000 0.216 29 G HA3 -0.179 3.779 3.960 -0.004 0.000 0.216 29 G C 1.747 176.641 174.900 -0.009 0.000 1.171 29 G CA 1.279 46.373 45.100 -0.011 0.000 0.775 29 G HN 0.395 nan 8.290 nan 0.000 0.543 30 A N 0.553 123.361 122.820 -0.020 0.000 1.902 30 A HA -0.010 4.307 4.320 -0.004 0.000 0.217 30 A C 2.238 179.825 177.584 0.005 0.000 1.181 30 A CA 1.906 53.941 52.037 -0.004 0.000 0.623 30 A CB -0.310 18.684 19.000 -0.010 0.000 0.818 30 A HN 0.285 nan 8.150 nan 0.000 0.443 31 E N 0.238 120.433 120.200 -0.007 0.000 2.077 31 E HA -0.179 4.168 4.350 -0.004 0.000 0.193 31 E C 1.731 178.340 176.600 0.014 0.000 0.989 31 E CA 1.302 57.708 56.400 0.010 0.000 0.800 31 E CB -0.366 29.332 29.700 -0.002 0.000 0.746 31 E HN 0.762 nan 8.360 nan 0.000 0.452 32 E N 0.340 120.544 120.200 0.006 0.000 2.478 32 E HA -0.039 4.308 4.350 -0.004 0.000 0.198 32 E C 1.038 177.646 176.600 0.014 0.000 1.046 32 E CA 0.088 56.494 56.400 0.010 0.000 0.870 32 E CB 0.042 29.746 29.700 0.007 0.000 0.818 32 E HN 0.154 nan 8.360 nan 0.000 0.527 33 N N -0.243 118.466 118.700 0.015 0.000 2.214 33 N HA 0.030 4.768 4.740 -0.004 0.000 0.214 33 N C 0.668 176.191 175.510 0.022 0.000 1.132 33 N CA 0.552 53.612 53.050 0.017 0.000 0.856 33 N CB 1.496 39.994 38.487 0.018 0.000 1.020 33 N HN 0.212 nan 8.380 nan 0.000 0.509 34 G N 1.344 110.159 108.800 0.025 0.000 2.159 34 G HA2 -0.258 3.699 3.960 -0.004 0.000 0.256 34 G HA3 -0.258 3.699 3.960 -0.004 0.000 0.256 34 G C 0.056 174.979 174.900 0.037 0.000 0.977 34 G CA -0.170 44.947 45.100 0.030 0.000 0.652 34 G HN 0.325 nan 8.290 nan 0.000 0.531 35 I N 1.320 121.913 120.570 0.039 0.000 2.306 35 I HA 0.255 4.422 4.170 -0.004 0.000 0.288 35 I C 0.548 176.701 176.117 0.060 0.000 1.036 35 I CA -0.474 60.857 61.300 0.051 0.000 1.221 35 I CB 1.427 39.455 38.000 0.046 0.000 1.385 35 I HN 0.141 nan 8.210 nan 0.000 0.472 36 E N 8.165 128.411 120.200 0.077 0.000 2.070 36 E HA 0.305 4.652 4.350 -0.004 0.000 0.282 36 E C -1.138 175.519 176.600 0.095 0.000 1.104 36 E CA -0.327 56.128 56.400 0.091 0.000 0.876 36 E CB 0.660 30.413 29.700 0.088 0.000 1.055 36 E HN 0.567 nan 8.360 nan 0.000 0.401 37 L N 6.154 127.412 121.223 0.059 0.000 2.334 37 L HA 0.509 4.846 4.340 -0.004 0.000 0.272 37 L C -1.916 174.954 176.870 -0.000 0.000 1.020 37 L CA -2.272 52.534 54.840 -0.056 0.000 0.812 37 L CB 1.493 43.501 42.059 -0.085 0.000 1.264 37 L HN 0.484 nan 8.230 nan 0.000 0.439 38 P HA 0.312 nan 4.420 nan 0.000 0.274 38 P C -1.154 176.187 177.300 0.069 0.000 1.231 38 P CA 0.048 63.108 63.100 -0.066 0.000 0.790 38 P CB 0.803 32.420 31.700 -0.137 0.000 0.951 39 F N -2.176 117.704 119.950 -0.117 0.000 2.799 39 F HA 0.567 5.095 4.527 0.002 0.000 0.316 39 F C -0.194 175.559 175.800 -0.078 0.000 1.155 39 F CA -0.710 57.216 58.000 -0.123 0.000 0.916 39 F CB 0.336 39.242 39.000 -0.157 0.000 1.294 39 F HN 0.249 nan 8.300 nan 0.000 0.447 40 S N -0.114 115.604 115.700 0.030 0.000 4.207 40 S HA 0.053 4.520 4.470 -0.004 0.000 0.177 40 S C 1.669 176.348 174.600 0.131 0.000 0.981 40 S CA 0.698 58.858 58.200 -0.065 0.000 1.097 40 S CB -0.561 62.589 63.200 -0.083 0.000 1.525 40 S HN 1.261 nan 8.310 nan 0.000 0.686 41 C N 1.960 121.326 119.300 0.110 0.000 2.435 41 C HA 0.220 4.678 4.460 -0.004 0.000 0.279 41 C C 1.543 176.678 174.990 0.242 0.000 1.321 41 C CA 1.574 60.670 59.018 0.129 0.000 1.752 41 C CB -1.560 26.210 27.740 0.050 0.000 1.959 41 C HN 0.854 nan 8.230 nan 0.000 0.500 42 H N 0.540 119.693 119.070 0.138 0.000 2.921 42 H HA -0.169 4.382 4.556 -0.007 0.000 0.281 42 H C 0.826 176.159 175.328 0.009 0.000 1.165 42 H CA 1.255 57.328 56.048 0.042 0.000 1.151 42 H CB -1.405 28.370 29.762 0.021 0.000 1.311 42 H HN 0.704 nan 8.280 nan 0.000 0.361 43 S N -1.674 114.115 115.700 0.149 0.000 2.847 43 S HA 0.350 4.817 4.470 -0.004 0.000 0.254 43 S C 1.467 176.114 174.600 0.078 0.000 1.039 43 S CA 0.565 58.834 58.200 0.115 0.000 1.113 43 S CB 1.273 64.528 63.200 0.091 0.000 1.092 43 S HN 0.860 nan 8.310 nan 0.000 0.620 44 G N 2.332 111.164 108.800 0.052 0.000 2.159 44 G HA2 -0.289 3.668 3.960 -0.004 0.000 0.256 44 G HA3 -0.289 3.668 3.960 -0.004 0.000 0.256 44 G C 0.538 175.493 174.900 0.090 0.000 0.977 44 G CA 0.533 45.669 45.100 0.060 0.000 0.652 44 G HN 0.902 nan 8.290 nan 0.000 0.531 45 S N -1.293 114.444 115.700 0.062 0.000 2.602 45 S HA 0.551 5.019 4.470 -0.004 0.000 0.240 45 S C 0.848 175.433 174.600 -0.026 0.000 0.992 45 S CA 0.497 58.756 58.200 0.099 0.000 0.971 45 S CB -0.364 62.887 63.200 0.084 0.000 0.855 45 S HN 1.805 nan 8.310 nan 0.000 0.481 46 C N 0.141 119.302 119.300 -0.233 0.000 3.318 46 C HA 0.887 5.344 4.460 -0.004 0.000 0.329 46 C C 1.367 175.862 174.990 -0.825 0.000 1.449 46 C CA -0.025 58.649 59.018 -0.573 0.000 1.397 46 C CB 1.076 28.636 27.740 -0.300 0.000 1.810 46 C HN 0.317 nan 8.230 nan 0.000 0.449 47 S N 0.082 115.266 115.700 -0.860 0.000 2.556 47 S HA 0.016 4.483 4.470 -0.004 0.000 0.216 47 S C 1.552 175.989 174.600 -0.272 0.000 0.970 47 S CA 1.027 58.880 58.200 -0.580 0.000 0.912 47 S CB -0.325 62.580 63.200 -0.491 0.000 0.790 47 S HN 1.122 nan 8.310 nan 0.000 0.504 48 S N 1.668 117.229 115.700 -0.232 0.000 2.372 48 S HA -0.206 4.262 4.470 -0.004 0.000 0.227 48 S C 1.881 176.421 174.600 -0.100 0.000 1.044 48 S CA 1.787 59.901 58.200 -0.143 0.000 1.050 48 S CB -1.073 62.054 63.200 -0.122 0.000 0.901 48 S HN 0.966 nan 8.310 nan 0.000 0.447 49 C N 1.144 120.395 119.300 -0.082 0.000 2.693 49 C HA 0.645 5.102 4.460 -0.004 0.000 0.286 49 C C 0.911 175.868 174.990 -0.054 0.000 1.277 49 C CA -1.157 57.821 59.018 -0.068 0.000 1.705 49 C CB -1.822 25.875 27.740 -0.071 0.000 1.879 49 C HN 0.325 nan 8.230 nan 0.000 0.607 50 V N 2.498 122.394 119.914 -0.029 0.000 2.788 50 V HA 0.503 4.620 4.120 -0.004 0.000 0.307 50 V C 0.884 177.041 176.094 0.105 0.000 1.069 50 V CA 1.921 64.252 62.300 0.053 0.000 1.173 50 V CB 0.488 32.351 31.823 0.067 0.000 0.925 50 V HN 0.788 nan 8.190 nan 0.000 0.492 51 G N 4.836 113.731 108.800 0.158 0.000 2.798 51 G HA2 0.632 4.590 3.960 -0.004 0.000 0.286 51 G HA3 0.632 4.590 3.960 -0.004 0.000 0.286 51 G C -1.455 173.554 174.900 0.182 0.000 1.389 51 G CA -0.826 44.363 45.100 0.148 0.000 0.894 51 G HN 0.781 nan 8.290 nan 0.000 0.488 52 K N 0.065 120.497 120.400 0.052 0.000 2.507 52 K HA 0.530 4.848 4.320 -0.004 0.000 0.252 52 K C -0.950 175.589 176.600 -0.101 0.000 0.943 52 K CA -0.557 55.652 56.287 -0.131 0.000 0.808 52 K CB 2.144 34.471 32.500 -0.289 0.000 1.142 52 K HN 0.246 nan 8.250 nan 0.000 0.426 53 V N 5.601 125.451 119.914 -0.107 0.000 2.415 53 V HA -0.001 4.116 4.120 -0.004 0.000 0.267 53 V C 1.132 177.170 176.094 -0.093 0.000 1.042 53 V CA -0.071 62.184 62.300 -0.075 0.000 1.000 53 V CB 0.981 32.770 31.823 -0.056 0.000 1.015 53 V HN 0.738 nan 8.190 nan 0.000 0.478 54 V N 3.946 123.817 119.914 -0.072 0.000 2.535 54 V HA 0.061 4.178 4.120 -0.004 0.000 0.246 54 V C 0.836 176.897 176.094 -0.054 0.000 1.045 54 V CA 1.399 63.658 62.300 -0.068 0.000 1.058 54 V CB -0.018 31.774 31.823 -0.050 0.000 0.689 54 V HN 0.977 nan 8.190 nan 0.000 0.461 55 E N -1.830 118.343 120.200 -0.046 0.000 2.375 55 E HA 0.494 4.841 4.350 -0.004 0.000 0.280 55 E C -0.465 176.109 176.600 -0.044 0.000 0.972 55 E CA 0.207 56.583 56.400 -0.041 0.000 0.782 55 E CB 1.924 31.605 29.700 -0.031 0.000 1.229 55 E HN 0.351 nan 8.360 nan 0.000 0.439 56 G N 2.288 111.059 108.800 -0.049 0.000 2.603 56 G HA2 -0.055 3.902 3.960 -0.004 0.000 0.686 56 G HA3 -0.055 3.902 3.960 -0.004 0.000 0.686 56 G C -1.258 173.600 174.900 -0.070 0.000 1.286 56 G CA -0.636 44.425 45.100 -0.066 0.000 0.871 56 G HN 0.428 nan 8.290 nan 0.000 0.568 57 E N -0.809 119.333 120.200 -0.096 0.000 2.212 57 E HA 0.695 5.042 4.350 -0.004 0.000 0.268 57 E C 0.416 176.963 176.600 -0.089 0.000 0.902 57 E CA -0.331 56.020 56.400 -0.081 0.000 0.779 57 E CB 2.264 31.913 29.700 -0.085 0.000 1.172 57 E HN 1.507 nan 8.360 nan 0.000 0.409 58 V N -1.256 118.633 119.914 -0.042 0.000 3.167 58 V HA 0.662 4.779 4.120 -0.004 0.000 0.310 58 V C -1.065 175.046 176.094 0.029 0.000 1.207 58 V CA -1.086 61.209 62.300 -0.009 0.000 1.059 58 V CB 2.338 34.161 31.823 0.000 0.000 1.079 58 V HN 0.562 nan 8.190 nan 0.000 0.446 59 D N 0.964 121.417 120.400 0.088 0.000 2.593 59 D HA 0.518 5.155 4.640 -0.004 0.000 0.251 59 D C -0.110 176.289 176.300 0.166 0.000 1.140 59 D CA -0.212 53.856 54.000 0.113 0.000 0.855 59 D CB 1.886 42.759 40.800 0.120 0.000 1.267 59 D HN 0.840 nan 8.370 nan 0.000 0.532 60 Q N 2.053 121.922 119.800 0.115 0.000 2.088 60 Q HA 0.172 4.510 4.340 -0.004 0.000 0.270 60 Q C 0.331 176.391 176.000 0.101 0.000 0.854 60 Q CA -0.423 55.448 55.803 0.113 0.000 1.104 60 Q CB 0.344 29.126 28.738 0.073 0.000 1.251 60 Q HN 0.305 nan 8.270 nan 0.000 0.436 61 S N -0.224 115.535 115.700 0.099 0.000 2.440 61 S HA -0.168 4.300 4.470 -0.004 0.000 0.238 61 S C 0.874 175.520 174.600 0.076 0.000 1.010 61 S CA 1.393 59.636 58.200 0.072 0.000 0.972 61 S CB -0.185 63.046 63.200 0.051 0.000 0.774 61 S HN 0.346 nan 8.310 nan 0.000 0.501 62 D N 1.685 122.147 120.400 0.104 0.000 2.349 62 D HA 0.092 4.729 4.640 -0.004 0.000 0.224 62 D C 0.885 177.237 176.300 0.087 0.000 1.029 62 D CA 0.259 54.317 54.000 0.097 0.000 0.879 62 D CB -0.201 40.676 40.800 0.129 0.000 0.906 62 D HN 0.857 nan 8.370 nan 0.000 0.528 63 Q N -0.430 119.420 119.800 0.085 0.000 2.396 63 Q HA 0.353 4.690 4.340 -0.004 0.000 0.221 63 Q C 0.469 176.520 176.000 0.085 0.000 1.025 63 Q CA 0.083 55.938 55.803 0.086 0.000 0.946 63 Q CB 1.125 29.916 28.738 0.089 0.000 1.224 63 Q HN 0.068 nan 8.270 nan 0.000 0.539 64 I N -1.374 119.262 120.570 0.110 0.000 4.706 64 I HA 0.113 4.280 4.170 -0.004 0.000 0.321 64 I C 1.080 177.262 176.117 0.109 0.000 1.249 64 I CA -0.156 61.202 61.300 0.096 0.000 1.321 64 I CB 0.059 38.120 38.000 0.102 0.000 1.342 64 I HN 0.721 nan 8.210 nan 0.000 0.463 65 F N 2.777 122.731 119.950 0.007 0.000 2.075 65 F HA -0.008 4.519 4.527 -0.001 0.000 0.297 65 F C 1.060 176.855 175.800 -0.009 0.000 1.113 65 F CA 1.328 59.325 58.000 -0.004 0.000 1.218 65 F CB 0.039 39.032 39.000 -0.011 0.000 0.984 65 F HN -0.272 nan 8.300 nan 0.000 0.472 66 L N 1.338 122.574 121.223 0.022 0.000 2.452 66 L HA 0.149 4.486 4.340 -0.004 0.000 0.267 66 L C -0.176 176.634 176.870 -0.100 0.000 1.188 66 L CA -0.659 54.136 54.840 -0.075 0.000 0.821 66 L CB 0.194 42.301 42.059 0.080 0.000 1.102 66 L HN 0.226 nan 8.230 nan 0.000 0.470 67 D N -0.616 119.715 120.400 -0.115 0.000 2.440 67 D HA 0.118 4.755 4.640 -0.004 0.000 0.258 67 D C 0.306 176.598 176.300 -0.014 0.000 1.092 67 D CA -0.647 53.308 54.000 -0.076 0.000 1.016 67 D CB 0.703 41.443 40.800 -0.100 0.000 1.141 67 D HN 0.361 nan 8.370 nan 0.000 0.552 68 D N -0.274 120.122 120.400 -0.007 0.000 2.116 68 D HA -0.228 4.409 4.640 -0.004 0.000 0.193 68 D C 1.565 177.882 176.300 0.028 0.000 0.998 68 D CA 1.771 55.779 54.000 0.013 0.000 0.836 68 D CB -0.215 40.589 40.800 0.007 0.000 0.951 68 D HN 0.811 nan 8.370 nan 0.000 0.449 69 E N 0.943 121.156 120.200 0.022 0.000 2.077 69 E HA -0.231 4.117 4.350 -0.004 0.000 0.193 69 E C 2.021 178.674 176.600 0.089 0.000 0.989 69 E CA 1.184 57.609 56.400 0.042 0.000 0.800 69 E CB -0.079 29.639 29.700 0.029 0.000 0.746 69 E HN 0.270 nan 8.360 nan 0.000 0.452 70 Q N -0.165 119.693 119.800 0.096 0.000 2.084 70 Q HA -0.152 4.186 4.340 -0.004 0.000 0.202 70 Q C 2.351 178.524 176.000 0.289 0.000 0.978 70 Q CA 2.036 57.965 55.803 0.211 0.000 0.844 70 Q CB -0.136 28.652 28.738 0.083 0.000 0.898 70 Q HN 0.443 nan 8.270 nan 0.000 0.426 71 M N -0.432 119.264 119.600 0.159 0.000 2.159 71 M HA -0.106 4.371 4.480 -0.004 0.000 0.263 71 M C 2.189 178.539 176.300 0.084 0.000 1.063 71 M CA 1.430 56.807 55.300 0.128 0.000 1.110 71 M CB -0.431 32.218 32.600 0.081 0.000 1.374 71 M HN 0.364 nan 8.290 nan 0.000 0.411 72 G N 0.589 109.432 108.800 0.071 0.000 2.432 72 G HA2 -0.186 3.772 3.960 -0.004 0.000 0.219 72 G HA3 -0.186 3.772 3.960 -0.004 0.000 0.219 72 G C 1.521 176.436 174.900 0.024 0.000 1.135 72 G CA 0.583 45.706 45.100 0.039 0.000 0.767 72 G HN 0.420 nan 8.290 nan 0.000 0.550 73 K N 0.057 120.488 120.400 0.052 0.000 2.487 73 K HA 0.220 4.537 4.320 -0.004 0.000 0.192 73 K C 1.567 178.067 176.600 -0.168 0.000 1.027 73 K CA 0.411 56.685 56.287 -0.022 0.000 1.054 73 K CB 0.201 32.732 32.500 0.052 0.000 0.824 73 K HN 0.363 nan 8.250 nan 0.000 0.510 74 G N 0.992 109.726 108.800 -0.109 0.000 2.176 74 G HA2 -0.235 3.722 3.960 -0.004 0.000 0.232 74 G HA3 -0.235 3.722 3.960 -0.004 0.000 0.232 74 G C -0.047 174.748 174.900 -0.176 0.000 0.986 74 G CA -0.591 44.413 45.100 -0.160 0.000 0.643 74 G HN 0.143 nan 8.290 nan 0.000 0.522 75 F N 1.567 121.537 119.950 0.034 0.000 2.459 75 F HA 0.583 5.107 4.527 -0.005 0.000 0.346 75 F C 0.825 176.648 175.800 0.038 0.000 1.128 75 F CA 0.653 58.680 58.000 0.045 0.000 1.268 75 F CB 1.419 40.457 39.000 0.064 0.000 1.161 75 F HN 0.482 nan 8.300 nan 0.000 0.583 76 A N 3.601 126.565 122.820 0.240 0.000 2.520 76 A HA 0.658 4.976 4.320 -0.004 0.000 0.298 76 A C -1.355 176.289 177.584 0.101 0.000 1.051 76 A CA -0.775 51.340 52.037 0.131 0.000 0.690 76 A CB 1.067 20.105 19.000 0.063 0.000 1.281 76 A HN 0.699 nan 8.150 nan 0.000 0.402 77 L N 3.968 125.231 121.223 0.067 0.000 2.312 77 L HA 0.189 4.527 4.340 -0.004 0.000 0.287 77 L C 0.990 177.833 176.870 -0.044 0.000 1.091 77 L CA -0.348 54.504 54.840 0.019 0.000 0.846 77 L CB 0.502 42.582 42.059 0.035 0.000 1.219 77 L HN 0.820 nan 8.230 nan 0.000 0.439 78 L N 2.152 123.334 121.223 -0.068 0.000 2.187 78 L HA -0.235 4.103 4.340 -0.004 0.000 0.213 78 L C 2.514 179.252 176.870 -0.221 0.000 1.100 78 L CA 1.026 55.791 54.840 -0.125 0.000 0.765 78 L CB -0.681 41.315 42.059 -0.105 0.000 0.904 78 L HN 0.862 nan 8.230 nan 0.000 0.437 79 C N -1.522 117.624 119.300 -0.257 0.000 2.472 79 C HA 0.107 4.564 4.460 -0.004 0.000 0.278 79 C C 1.793 176.611 174.990 -0.287 0.000 1.447 79 C CA 0.105 58.873 59.018 -0.416 0.000 1.773 79 C CB -1.326 26.060 27.740 -0.589 0.000 1.793 79 C HN 0.447 nan 8.230 nan 0.000 0.544 80 V N -2.549 117.241 119.914 -0.205 0.000 3.111 80 V HA 0.360 4.477 4.120 -0.004 0.000 0.343 80 V C -0.040 175.930 176.094 -0.207 0.000 1.417 80 V CA 0.124 62.331 62.300 -0.155 0.000 1.142 80 V CB -0.879 30.951 31.823 0.011 0.000 1.114 80 V HN 0.371 nan 8.190 nan 0.000 0.520 81 T N 1.647 116.011 114.554 -0.318 0.000 2.797 81 T HA 0.741 5.089 4.350 -0.004 0.000 0.279 81 T C -1.192 173.291 174.700 -0.363 0.000 0.991 81 T CA -0.009 61.972 62.100 -0.199 0.000 0.979 81 T CB 1.343 70.151 68.868 -0.099 0.000 0.943 81 T HN 0.343 nan 8.240 nan 0.000 0.444 82 Y N 3.179 123.484 120.300 0.009 0.000 2.393 82 Y HA 0.452 5.000 4.550 -0.003 0.000 0.341 82 Y C -2.197 173.707 175.900 0.007 0.000 0.988 82 Y CA -2.916 55.196 58.100 0.021 0.000 1.078 82 Y CB 1.441 39.920 38.460 0.032 0.000 1.203 82 Y HN 0.403 nan 8.280 nan 0.000 0.453 83 P HA 0.217 nan 4.420 nan 0.000 0.275 83 P C -0.036 177.220 177.300 -0.074 0.000 1.227 83 P CA -0.373 62.742 63.100 0.024 0.000 0.781 83 P CB 1.375 33.122 31.700 0.078 0.000 0.906 84 R N 0.492 120.824 120.500 -0.279 0.000 2.476 84 R HA 0.265 4.602 4.340 -0.004 0.000 0.276 84 R C 0.596 176.409 176.300 -0.811 0.000 0.941 84 R CA 0.105 55.993 56.100 -0.353 0.000 1.088 84 R CB -0.114 30.104 30.300 -0.137 0.000 1.216 84 R HN 0.737 nan 8.270 nan 0.000 0.533 85 S N -1.084 113.990 115.700 -1.043 0.000 2.655 85 S HA 0.350 4.817 4.470 -0.004 0.000 0.266 85 S C -1.065 173.214 174.600 -0.534 0.000 1.149 85 S CA -1.007 56.644 58.200 -0.914 0.000 0.818 85 S CB 1.129 64.131 63.200 -0.329 0.000 1.130 85 S HN -0.068 nan 8.310 nan 0.000 0.476 86 N N 0.654 119.279 118.700 -0.125 0.000 2.479 86 N HA 0.553 5.290 4.740 -0.004 0.000 0.257 86 N C 0.008 175.493 175.510 -0.041 0.000 1.232 86 N CA 0.303 53.368 53.050 0.025 0.000 0.920 86 N CB 0.384 38.915 38.487 0.072 0.000 1.105 86 N HN 0.993 nan 8.380 nan 0.000 0.444 87 C N -1.570 117.721 119.300 -0.015 0.000 3.318 87 C HA 0.743 5.200 4.460 -0.004 0.000 0.322 87 C C -0.455 174.529 174.990 -0.009 0.000 1.398 87 C CA -0.900 58.102 59.018 -0.028 0.000 1.339 87 C CB 1.257 28.967 27.740 -0.050 0.000 1.668 87 C HN 0.563 nan 8.230 nan 0.000 0.462 88 T N 1.613 116.157 114.554 -0.016 0.000 2.841 88 T HA 0.721 5.068 4.350 -0.004 0.000 0.285 88 T C -0.773 173.917 174.700 -0.016 0.000 0.991 88 T CA -0.082 62.012 62.100 -0.010 0.000 0.966 88 T CB 0.856 69.717 68.868 -0.012 0.000 0.962 88 T HN 0.655 nan 8.240 nan 0.000 0.438 89 I N 2.479 123.046 120.570 -0.005 0.000 2.533 89 I HA 0.404 4.571 4.170 -0.004 0.000 0.290 89 I C -0.236 175.891 176.117 0.017 0.000 1.056 89 I CA -0.966 60.332 61.300 -0.003 0.000 1.057 89 I CB 2.441 40.441 38.000 0.001 0.000 1.240 89 I HN 0.281 nan 8.210 nan 0.000 0.423 90 K N 3.887 124.298 120.400 0.018 0.000 2.201 90 K HA 0.437 4.754 4.320 -0.004 0.000 0.278 90 K C 0.056 176.717 176.600 0.101 0.000 1.027 90 K CA -0.459 55.860 56.287 0.053 0.000 0.909 90 K CB 1.465 33.987 32.500 0.037 0.000 1.062 90 K HN 0.700 nan 8.250 nan 0.000 0.465 91 T N -0.666 113.980 114.554 0.154 0.000 2.862 91 T HA 0.190 4.537 4.350 -0.004 0.000 0.276 91 T C -0.032 174.861 174.700 0.322 0.000 0.974 91 T CA -0.598 61.620 62.100 0.196 0.000 0.966 91 T CB 0.373 69.388 68.868 0.245 0.000 1.072 91 T HN 0.819 nan 8.240 nan 0.000 0.538 92 H N -0.450 118.672 119.070 0.086 0.000 2.692 92 H HA -0.098 4.453 4.556 -0.008 0.000 0.316 92 H C 0.615 176.030 175.328 0.144 0.000 1.176 92 H CA 0.742 56.842 56.048 0.087 0.000 1.142 92 H CB -2.047 27.761 29.762 0.076 0.000 1.475 92 H HN 0.496 nan 8.280 nan 0.000 0.423 93 Q N -0.025 119.933 119.800 0.263 0.000 2.320 93 Q HA 0.009 4.347 4.340 -0.004 0.000 0.201 93 Q C 1.945 178.021 176.000 0.126 0.000 0.910 93 Q CA 0.554 56.578 55.803 0.368 0.000 0.946 93 Q CB 0.398 29.433 28.738 0.495 0.000 1.062 93 Q HN 0.779 nan 8.270 nan 0.000 0.503 94 E N 1.425 121.618 120.200 -0.011 0.000 2.086 94 E HA -0.199 4.148 4.350 -0.004 0.000 0.200 94 E C -0.869 175.594 176.600 -0.227 0.000 1.012 94 E CA 1.433 57.765 56.400 -0.113 0.000 0.812 94 E CB -0.253 29.383 29.700 -0.107 0.000 0.743 94 E HN 0.218 nan 8.360 nan 0.000 0.453 95 P HA -0.136 nan 4.420 nan 0.000 0.220 95 P C 0.257 177.233 177.300 -0.540 0.000 1.148 95 P CA 1.211 63.975 63.100 -0.561 0.000 0.803 95 P CB -0.120 31.073 31.700 -0.845 0.000 0.782 96 Y N -1.761 118.569 120.300 0.050 0.000 2.511 96 Y HA 0.173 4.720 4.550 -0.004 0.000 0.279 96 Y C 1.304 177.207 175.900 0.004 0.000 1.157 96 Y CA -0.645 57.504 58.100 0.082 0.000 1.300 96 Y CB -0.779 37.787 38.460 0.177 0.000 1.052 96 Y HN -0.086 nan 8.280 nan 0.000 0.529 97 L N 1.976 123.140 121.223 -0.099 0.000 2.407 97 L HA 0.337 4.674 4.340 -0.004 0.000 0.282 97 L C 0.644 177.418 176.870 -0.160 0.000 1.110 97 L CA -0.344 54.303 54.840 -0.322 0.000 0.863 97 L CB -0.124 41.748 42.059 -0.312 0.000 1.207 97 L HN 0.226 nan 8.230 nan 0.000 0.454 98 A N 0.000 122.734 122.820 -0.143 0.000 2.254 98 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 98 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 98 A CB 0.000 19.011 19.000 0.018 0.000 0.831 98 A HN 0.000 nan 8.150 nan 0.000 0.486