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 1m59_1_A DATA FIRST_RESID 3 DATA SEQUENCE AVKYYTLEEI QKHNNSKSTW LILHYKVYDL TKFLEEHVGG EEVLREQAGG DATA SEQUENCE DATENFEDVG HSTDARELSK TFIIGELHPD DR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.482 177.584 -0.169 0.000 1.274 3 A CA 0.000 51.967 52.037 -0.117 0.000 0.836 3 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 4 V N 1.103 120.869 119.914 -0.245 0.000 2.638 4 V HA 0.653 4.781 4.120 0.014 0.000 0.306 4 V C -0.836 174.974 176.094 -0.474 0.000 1.052 4 V CA -0.699 61.373 62.300 -0.379 0.000 0.885 4 V CB 1.771 33.282 31.823 -0.521 0.000 0.999 4 V HN 0.817 nan 8.190 nan 0.000 0.424 5 K N 5.200 125.357 120.400 -0.404 0.000 2.211 5 K HA 0.447 4.775 4.320 0.014 0.000 0.275 5 K C -1.782 174.579 176.600 -0.398 0.000 1.024 5 K CA -0.399 55.665 56.287 -0.372 0.000 0.887 5 K CB 1.328 33.657 32.500 -0.284 0.000 1.084 5 K HN 0.683 nan 8.250 nan 0.000 0.463 6 Y N 2.321 122.479 120.300 -0.237 0.000 2.341 6 Y HA 0.286 4.843 4.550 0.012 0.000 0.337 6 Y C -0.425 175.387 175.900 -0.148 0.000 1.014 6 Y CA -0.571 57.447 58.100 -0.136 0.000 1.111 6 Y CB 1.039 39.390 38.460 -0.181 0.000 1.194 6 Y HN 0.415 nan 8.280 nan 0.000 0.462 7 Y N 0.463 120.933 120.300 0.284 0.000 2.468 7 Y HA 0.495 5.055 4.550 0.016 0.000 0.342 7 Y C 0.546 176.603 175.900 0.262 0.000 1.021 7 Y CA -1.087 57.167 58.100 0.257 0.000 1.079 7 Y CB 1.909 40.513 38.460 0.241 0.000 1.226 7 Y HN 0.580 nan 8.280 nan 0.000 0.460 8 T N -0.958 113.824 114.554 0.381 0.000 2.918 8 T HA 0.332 4.690 4.350 0.014 0.000 0.283 8 T C 1.025 175.863 174.700 0.229 0.000 1.001 8 T CA -0.777 61.468 62.100 0.241 0.000 1.041 8 T CB 0.836 69.776 68.868 0.120 0.000 1.028 8 T HN 0.691 nan 8.240 nan 0.000 0.511 9 L N 0.256 121.577 121.223 0.163 0.000 2.079 9 L HA -0.107 4.241 4.340 0.014 0.000 0.210 9 L C 2.998 179.939 176.870 0.117 0.000 1.081 9 L CA 1.859 56.781 54.840 0.137 0.000 0.752 9 L CB -0.589 41.529 42.059 0.098 0.000 0.896 9 L HN 0.909 nan 8.230 nan 0.000 0.433 10 E N 0.403 120.661 120.200 0.097 0.000 2.085 10 E HA -0.256 4.102 4.350 0.014 0.000 0.194 10 E C 1.970 178.621 176.600 0.085 0.000 0.994 10 E CA 1.472 57.914 56.400 0.070 0.000 0.801 10 E CB 0.095 29.825 29.700 0.050 0.000 0.743 10 E HN 0.529 nan 8.360 nan 0.000 0.453 11 E N 0.229 120.520 120.200 0.153 0.000 2.047 11 E HA -0.155 4.203 4.350 0.014 0.000 0.191 11 E C 2.250 178.969 176.600 0.198 0.000 0.987 11 E CA 1.219 57.738 56.400 0.199 0.000 0.799 11 E CB -0.081 29.841 29.700 0.369 0.000 0.752 11 E HN 0.369 nan 8.360 nan 0.000 0.449 12 I N 1.562 122.285 120.570 0.256 0.000 2.226 12 I HA -0.314 3.864 4.170 0.014 0.000 0.245 12 I C 2.836 179.032 176.117 0.132 0.000 1.100 12 I CA 1.198 62.664 61.300 0.276 0.000 1.374 12 I CB -0.393 37.782 38.000 0.291 0.000 1.057 12 I HN 0.173 nan 8.210 nan 0.000 0.413 13 Q N 1.985 121.832 119.800 0.077 0.000 2.297 13 Q HA -0.238 4.110 4.340 0.014 0.000 0.208 13 Q C 1.812 177.773 176.000 -0.065 0.000 0.981 13 Q CA 1.537 57.349 55.803 0.016 0.000 0.876 13 Q CB -0.024 28.724 28.738 0.017 0.000 0.921 13 Q HN 0.500 nan 8.270 nan 0.000 0.446 14 K N -0.408 119.908 120.400 -0.139 0.000 2.366 14 K HA -0.014 4.314 4.320 0.014 0.000 0.198 14 K C 0.179 176.467 176.600 -0.521 0.000 1.044 14 K CA 0.280 56.383 56.287 -0.306 0.000 0.973 14 K CB 0.185 32.465 32.500 -0.368 0.000 0.767 14 K HN 0.346 nan 8.250 nan 0.000 0.475 15 H N 1.926 120.764 119.070 -0.387 0.000 2.745 15 H HA 0.084 4.647 4.556 0.012 0.000 0.235 15 H C -0.175 175.006 175.328 -0.246 0.000 1.815 15 H CA 0.039 55.781 56.048 -0.510 0.000 1.321 15 H CB -0.346 28.694 29.762 -1.204 0.000 1.716 15 H HN 0.270 nan 8.280 nan 0.000 0.546 16 N N 1.211 119.832 118.700 -0.131 0.000 2.636 16 N HA -0.031 4.717 4.740 0.014 0.000 0.287 16 N C -0.884 174.589 175.510 -0.062 0.000 1.817 16 N CA -0.548 52.468 53.050 -0.057 0.000 0.842 16 N CB -0.253 38.211 38.487 -0.038 0.000 1.353 16 N HN 0.389 nan 8.380 nan 0.000 0.500 17 N N -1.328 117.331 118.700 -0.068 0.000 3.167 17 N HA 0.347 5.095 4.740 0.014 0.000 0.323 17 N C 0.692 176.183 175.510 -0.031 0.000 1.478 17 N CA -0.269 52.748 53.050 -0.055 0.000 0.753 17 N CB 0.266 38.705 38.487 -0.079 0.000 1.721 17 N HN -0.081 nan 8.380 nan 0.000 0.618 18 S N -1.591 114.094 115.700 -0.025 0.000 2.474 18 S HA -0.136 4.342 4.470 0.014 0.000 0.235 18 S C 1.332 175.930 174.600 -0.002 0.000 0.997 18 S CA 0.974 59.168 58.200 -0.011 0.000 0.949 18 S CB -0.345 62.849 63.200 -0.010 0.000 0.766 18 S HN 0.640 nan 8.310 nan 0.000 0.517 19 K N 0.532 120.926 120.400 -0.010 0.000 2.284 19 K HA 0.218 4.546 4.320 0.014 0.000 0.198 19 K C 0.199 176.817 176.600 0.030 0.000 1.048 19 K CA 0.461 56.751 56.287 0.006 0.000 0.987 19 K CB 0.290 32.785 32.500 -0.010 0.000 0.800 19 K HN 0.305 nan 8.250 nan 0.000 0.486 20 S N -0.410 115.300 115.700 0.017 0.000 2.543 20 S HA 0.345 4.823 4.470 0.014 0.000 0.271 20 S C -1.571 173.061 174.600 0.053 0.000 1.148 20 S CA -0.629 57.610 58.200 0.066 0.000 0.914 20 S CB 2.159 65.407 63.200 0.079 0.000 1.096 20 S HN 0.058 nan 8.310 nan 0.000 0.471 21 T N 4.780 119.426 114.554 0.152 0.000 2.930 21 T HA 0.501 4.859 4.350 0.014 0.000 0.313 21 T C -1.563 173.347 174.700 0.351 0.000 1.019 21 T CA -0.290 61.905 62.100 0.159 0.000 1.004 21 T CB 0.191 69.113 68.868 0.091 0.000 0.987 21 T HN 0.507 nan 8.240 nan 0.000 0.456 22 W N 3.907 125.211 121.300 0.006 0.000 2.719 22 W HA 0.833 5.498 4.660 0.009 0.000 0.352 22 W C -0.743 175.759 176.519 -0.028 0.000 1.085 22 W CA -1.429 55.889 57.345 -0.045 0.000 1.187 22 W CB 1.119 30.508 29.460 -0.118 0.000 1.417 22 W HN 0.548 nan 8.180 nan 0.000 0.557 23 L N -0.103 121.237 121.223 0.196 0.000 2.775 23 L HA 0.676 5.024 4.340 0.014 0.000 0.263 23 L C -1.314 175.600 176.870 0.072 0.000 1.017 23 L CA -1.387 53.508 54.840 0.093 0.000 0.891 23 L CB 1.111 43.175 42.059 0.008 0.000 1.482 23 L HN 0.300 nan 8.230 nan 0.000 0.410 24 I N 1.785 122.368 120.570 0.023 0.000 2.377 24 I HA 0.616 4.794 4.170 0.014 0.000 0.293 24 I C -0.916 175.135 176.117 -0.111 0.000 0.987 24 I CA -0.547 60.763 61.300 0.016 0.000 1.185 24 I CB 1.693 39.695 38.000 0.004 0.000 1.341 24 I HN 0.419 nan 8.210 nan 0.000 0.455 25 L N 6.083 127.263 121.223 -0.072 0.000 2.441 25 L HA 0.423 4.771 4.340 0.014 0.000 0.270 25 L C -0.427 176.400 176.870 -0.073 0.000 0.973 25 L CA -0.730 53.941 54.840 -0.283 0.000 0.842 25 L CB 1.087 42.753 42.059 -0.655 0.000 1.239 25 L HN 0.659 nan 8.230 nan 0.000 0.406 26 H N 3.796 122.761 119.070 -0.175 0.000 2.692 26 H HA -0.225 4.340 4.556 0.016 0.000 0.316 26 H C -0.090 175.230 175.328 -0.014 0.000 1.176 26 H CA 1.023 56.988 56.048 -0.138 0.000 1.142 26 H CB -1.262 28.507 29.762 0.013 0.000 1.475 26 H HN 0.809 nan 8.280 nan 0.000 0.423 27 Y N -3.272 117.101 120.300 0.122 0.000 4.881 27 Y HA -0.311 4.250 4.550 0.018 0.000 0.241 27 Y C 0.922 176.886 175.900 0.106 0.000 0.985 27 Y CA 1.627 59.793 58.100 0.111 0.000 1.976 27 Y CB -1.425 37.100 38.460 0.109 0.000 1.528 27 Y HN 0.336 nan 8.280 nan 0.000 0.581 28 K N 0.358 120.871 120.400 0.187 0.000 2.164 28 K HA 0.702 5.030 4.320 0.014 0.000 0.258 28 K C -0.322 176.289 176.600 0.019 0.000 0.951 28 K CA -0.915 55.405 56.287 0.056 0.000 0.844 28 K CB 2.382 34.854 32.500 -0.046 0.000 1.099 28 K HN -0.161 nan 8.250 nan 0.000 0.435 29 V N 3.641 123.470 119.914 -0.142 0.000 2.407 29 V HA 0.265 4.393 4.120 0.014 0.000 0.278 29 V C -1.002 174.851 176.094 -0.402 0.000 1.037 29 V CA -0.654 61.537 62.300 -0.181 0.000 0.900 29 V CB 0.241 31.890 31.823 -0.291 0.000 0.983 29 V HN 0.551 nan 8.190 nan 0.000 0.459 30 Y N 1.819 121.946 120.300 -0.289 0.000 2.393 30 Y HA 0.465 5.027 4.550 0.020 0.000 0.341 30 Y C 0.133 175.822 175.900 -0.351 0.000 0.988 30 Y CA -1.367 56.571 58.100 -0.269 0.000 1.078 30 Y CB 1.464 39.813 38.460 -0.185 0.000 1.203 30 Y HN 0.566 nan 8.280 nan 0.000 0.453 31 D N 3.835 124.097 120.400 -0.230 0.000 2.443 31 D HA 0.235 4.884 4.640 0.014 0.000 0.221 31 D C -0.168 176.096 176.300 -0.060 0.000 1.097 31 D CA 0.002 53.871 54.000 -0.217 0.000 0.865 31 D CB 0.661 41.297 40.800 -0.274 0.000 1.034 31 D HN 0.657 nan 8.370 nan 0.000 0.511 32 L N 3.081 124.281 121.223 -0.038 0.000 2.741 32 L HA 0.077 4.425 4.340 0.014 0.000 0.237 32 L C 1.902 178.748 176.870 -0.041 0.000 1.178 32 L CA -0.119 54.622 54.840 -0.165 0.000 0.973 32 L CB 0.023 42.012 42.059 -0.116 0.000 1.255 32 L HN 0.288 nan 8.230 nan 0.000 0.498 33 T N 0.116 114.699 114.554 0.049 0.000 2.653 33 T HA -0.243 4.116 4.350 0.014 0.000 0.268 33 T C 1.756 176.485 174.700 0.047 0.000 1.035 33 T CA 1.643 63.787 62.100 0.073 0.000 1.154 33 T CB -0.068 68.874 68.868 0.123 0.000 0.862 33 T HN 0.353 nan 8.240 nan 0.000 0.441 34 K N -0.347 120.086 120.400 0.055 0.000 2.426 34 K HA 0.217 4.545 4.320 0.014 0.000 0.193 34 K C 1.540 178.195 176.600 0.092 0.000 1.028 34 K CA 0.094 56.428 56.287 0.079 0.000 1.047 34 K CB 0.018 32.592 32.500 0.124 0.000 0.821 34 K HN 0.377 nan 8.250 nan 0.000 0.513 35 F N 1.101 120.938 119.950 -0.189 0.000 2.619 35 F HA 0.088 4.623 4.527 0.012 0.000 0.293 35 F C 1.449 177.185 175.800 -0.107 0.000 1.119 35 F CA 0.144 58.007 58.000 -0.228 0.000 1.445 35 F CB 0.198 38.784 39.000 -0.689 0.000 1.119 35 F HN -0.153 nan 8.300 nan 0.000 0.573 36 L N 0.512 121.647 121.223 -0.147 0.000 2.010 36 L HA -0.319 4.029 4.340 0.014 0.000 0.219 36 L C 2.003 178.755 176.870 -0.197 0.000 1.077 36 L CA 2.058 56.800 54.840 -0.164 0.000 0.773 36 L CB -0.899 41.126 42.059 -0.057 0.000 0.892 36 L HN 0.226 nan 8.230 nan 0.000 0.436 37 E N -0.748 119.364 120.200 -0.147 0.000 2.427 37 E HA -0.121 4.237 4.350 0.014 0.000 0.196 37 E C 1.779 178.287 176.600 -0.153 0.000 1.028 37 E CA 0.311 56.643 56.400 -0.114 0.000 0.864 37 E CB 0.138 29.805 29.700 -0.055 0.000 0.813 37 E HN 0.455 nan 8.360 nan 0.000 0.514 38 E N 0.081 120.117 120.200 -0.274 0.000 2.415 38 E HA -0.019 4.339 4.350 0.014 0.000 0.197 38 E C 0.388 176.767 176.600 -0.369 0.000 1.007 38 E CA 0.106 56.358 56.400 -0.247 0.000 0.890 38 E CB -0.083 29.550 29.700 -0.111 0.000 0.891 38 E HN 0.373 nan 8.360 nan 0.000 0.496 39 H N 1.429 119.993 119.070 -0.843 0.000 3.145 39 H HA 0.005 4.562 4.556 0.001 0.000 0.288 39 H C 1.112 176.318 175.328 -0.204 0.000 0.969 39 H CA -0.350 55.320 56.048 -0.630 0.000 1.444 39 H CB 0.865 30.292 29.762 -0.559 0.000 1.500 39 H HN -0.198 nan 8.280 nan 0.000 0.552 40 V N 4.743 124.512 119.914 -0.242 0.000 2.759 40 V HA -0.165 3.963 4.120 0.014 0.000 0.256 40 V C 2.282 178.144 176.094 -0.386 0.000 1.080 40 V CA 1.955 64.117 62.300 -0.230 0.000 1.101 40 V CB -0.273 31.485 31.823 -0.109 0.000 0.698 40 V HN 0.963 nan 8.190 nan 0.000 0.477 41 G N -0.712 107.565 108.800 -0.872 0.000 2.920 41 G HA2 0.428 4.396 3.960 0.014 0.000 0.208 41 G HA3 0.428 4.396 3.960 0.014 0.000 0.208 41 G C 0.758 175.436 174.900 -0.370 0.000 1.159 41 G CA 0.612 45.308 45.100 -0.674 0.000 0.784 41 G HN 0.965 nan 8.290 nan 0.000 0.535 42 G N 0.262 108.886 108.800 -0.292 0.000 2.699 42 G HA2 -0.097 3.871 3.960 0.014 0.000 0.686 42 G HA3 -0.097 3.871 3.960 0.014 0.000 0.686 42 G C 0.414 175.386 174.900 0.121 0.000 1.301 42 G CA 0.120 45.191 45.100 -0.048 0.000 0.816 42 G HN 0.506 nan 8.290 nan 0.000 0.595 43 E N -0.508 119.720 120.200 0.047 0.000 2.340 43 E HA 0.108 4.467 4.350 0.014 0.000 0.194 43 E C 1.757 178.384 176.600 0.045 0.000 0.996 43 E CA 0.731 57.157 56.400 0.043 0.000 0.869 43 E CB 0.187 29.883 29.700 -0.006 0.000 0.835 43 E HN 0.654 nan 8.360 nan 0.000 0.493 44 E N 1.272 121.495 120.200 0.037 0.000 2.085 44 E HA -0.186 4.172 4.350 0.014 0.000 0.194 44 E C 2.110 178.737 176.600 0.045 0.000 0.994 44 E CA 1.330 57.748 56.400 0.030 0.000 0.801 44 E CB 0.083 29.794 29.700 0.019 0.000 0.743 44 E HN 0.217 nan 8.360 nan 0.000 0.453 45 V N 0.706 120.665 119.914 0.074 0.000 2.626 45 V HA -0.179 3.949 4.120 0.014 0.000 0.252 45 V C 1.962 178.104 176.094 0.080 0.000 1.067 45 V CA 1.254 63.607 62.300 0.089 0.000 1.081 45 V CB -0.149 31.756 31.823 0.136 0.000 0.686 45 V HN 0.296 nan 8.190 nan 0.000 0.468 46 L N -0.838 120.427 121.223 0.069 0.000 2.127 46 L HA 0.002 4.350 4.340 0.014 0.000 0.203 46 L C 2.764 179.645 176.870 0.018 0.000 1.080 46 L CA 1.214 56.066 54.840 0.020 0.000 0.768 46 L CB -0.628 41.417 42.059 -0.023 0.000 0.924 46 L HN 0.152 nan 8.230 nan 0.000 0.444 47 R N 0.412 120.924 120.500 0.021 0.000 2.105 47 R HA -0.184 4.164 4.340 0.014 0.000 0.239 47 R C 2.069 178.379 176.300 0.015 0.000 1.135 47 R CA 1.374 57.483 56.100 0.016 0.000 0.967 47 R CB -0.239 30.068 30.300 0.011 0.000 0.861 47 R HN 0.428 nan 8.270 nan 0.000 0.442 48 E N 0.031 120.243 120.200 0.019 0.000 2.204 48 E HA -0.156 4.202 4.350 0.014 0.000 0.195 48 E C 1.674 178.284 176.600 0.017 0.000 0.990 48 E CA 0.756 57.167 56.400 0.017 0.000 0.821 48 E CB 0.232 29.945 29.700 0.021 0.000 0.750 48 E HN 0.249 nan 8.360 nan 0.000 0.477 49 Q N -0.590 119.221 119.800 0.019 0.000 2.356 49 Q HA 0.201 4.549 4.340 0.014 0.000 0.205 49 Q C 0.210 176.221 176.000 0.018 0.000 0.901 49 Q CA 0.065 55.877 55.803 0.015 0.000 0.938 49 Q CB 0.546 29.291 28.738 0.011 0.000 1.081 49 Q HN 0.102 nan 8.270 nan 0.000 0.517 50 A N 0.535 123.369 122.820 0.023 0.000 2.587 50 A HA 0.315 4.643 4.320 0.014 0.000 0.235 50 A C 1.335 178.944 177.584 0.041 0.000 1.044 50 A CA 1.189 53.249 52.037 0.039 0.000 0.754 50 A CB -0.375 18.643 19.000 0.030 0.000 0.968 50 A HN 0.562 nan 8.150 nan 0.000 0.509 51 G N 1.108 109.954 108.800 0.076 0.000 2.179 51 G HA2 0.109 4.077 3.960 0.014 0.000 0.260 51 G HA3 0.109 4.077 3.960 0.014 0.000 0.260 51 G C 0.930 175.872 174.900 0.070 0.000 0.977 51 G CA 0.824 45.968 45.100 0.073 0.000 0.641 51 G HN 2.244 nan 8.290 nan 0.000 0.533 52 G N -1.282 107.551 108.800 0.055 0.000 3.086 52 G HA2 0.537 4.505 3.960 0.014 0.000 0.282 52 G HA3 0.537 4.505 3.960 0.014 0.000 0.282 52 G C -1.730 173.180 174.900 0.016 0.000 1.343 52 G CA 0.218 45.341 45.100 0.038 0.000 0.895 52 G HN 0.204 nan 8.290 nan 0.000 0.557 53 D N 0.377 120.771 120.400 -0.009 0.000 2.316 53 D HA 0.499 5.147 4.640 0.014 0.000 0.245 53 D C 0.538 176.798 176.300 -0.068 0.000 1.171 53 D CA -0.108 53.858 54.000 -0.057 0.000 0.856 53 D CB 1.446 42.200 40.800 -0.076 0.000 1.090 53 D HN 0.429 nan 8.370 nan 0.000 0.476 54 A N 3.135 125.897 122.820 -0.097 0.000 2.574 54 A HA 0.145 4.473 4.320 0.014 0.000 0.283 54 A C 1.649 179.183 177.584 -0.083 0.000 1.270 54 A CA -0.264 51.732 52.037 -0.069 0.000 0.945 54 A CB 0.113 19.081 19.000 -0.053 0.000 1.127 54 A HN 0.539 nan 8.150 nan 0.000 0.522 55 T N 0.392 114.842 114.554 -0.174 0.000 2.684 55 T HA -0.183 4.175 4.350 0.014 0.000 0.267 55 T C 1.693 176.353 174.700 -0.067 0.000 1.036 55 T CA 2.025 63.977 62.100 -0.247 0.000 1.148 55 T CB -0.144 68.448 68.868 -0.460 0.000 0.863 55 T HN 0.678 nan 8.240 nan 0.000 0.436 56 E N 1.136 121.309 120.200 -0.046 0.000 2.051 56 E HA -0.144 4.214 4.350 0.014 0.000 0.192 56 E C 2.221 178.853 176.600 0.053 0.000 0.991 56 E CA 1.330 57.736 56.400 0.010 0.000 0.799 56 E CB -0.289 29.412 29.700 0.001 0.000 0.748 56 E HN 0.554 nan 8.360 nan 0.000 0.449 57 N N 0.370 119.106 118.700 0.060 0.000 2.166 57 N HA -0.157 4.591 4.740 0.014 0.000 0.186 57 N C 1.551 177.150 175.510 0.148 0.000 1.019 57 N CA 0.876 53.977 53.050 0.085 0.000 0.856 57 N CB -0.249 38.284 38.487 0.077 0.000 0.993 57 N HN 0.094 nan 8.380 nan 0.000 0.426 58 F N 1.885 121.844 119.950 0.015 0.000 2.134 58 F HA -0.076 4.455 4.527 0.007 0.000 0.299 58 F C 2.076 177.976 175.800 0.166 0.000 1.097 58 F CA 1.282 59.321 58.000 0.065 0.000 1.264 58 F CB 0.067 39.001 39.000 -0.110 0.000 1.001 58 F HN -0.050 nan 8.300 nan 0.000 0.479 59 E N -0.020 120.272 120.200 0.153 0.000 2.158 59 E HA -0.192 4.166 4.350 0.014 0.000 0.191 59 E C 1.756 178.366 176.600 0.017 0.000 0.982 59 E CA 1.244 57.690 56.400 0.077 0.000 0.823 59 E CB -0.613 29.179 29.700 0.154 0.000 0.766 59 E HN 0.517 nan 8.360 nan 0.000 0.468 60 D N 0.455 120.872 120.400 0.027 0.000 2.149 60 D HA -0.141 4.508 4.640 0.014 0.000 0.198 60 D C 1.904 178.185 176.300 -0.030 0.000 0.990 60 D CA 1.401 55.405 54.000 0.006 0.000 0.839 60 D CB 0.253 41.063 40.800 0.017 0.000 0.948 60 D HN 0.130 nan 8.370 nan 0.000 0.460 61 V N -2.930 116.949 119.914 -0.058 0.000 3.461 61 V HA 0.331 4.460 4.120 0.014 0.000 0.267 61 V C 1.315 177.287 176.094 -0.205 0.000 1.186 61 V CA 0.505 62.726 62.300 -0.133 0.000 1.154 61 V CB -0.800 30.918 31.823 -0.174 0.000 0.802 61 V HN 0.264 nan 8.190 nan 0.000 0.474 62 G N 1.002 109.705 108.800 -0.161 0.000 2.367 62 G HA2 -0.280 3.688 3.960 0.014 0.000 0.295 62 G HA3 -0.280 3.688 3.960 0.014 0.000 0.295 62 G C -0.237 174.547 174.900 -0.194 0.000 1.019 62 G CA 0.577 45.592 45.100 -0.143 0.000 1.224 62 G HN 0.873 nan 8.290 nan 0.000 0.510 63 H N 0.707 119.586 119.070 -0.318 0.000 3.001 63 H HA 0.375 4.936 4.556 0.008 0.000 0.334 63 H C 1.625 176.891 175.328 -0.103 0.000 1.034 63 H CA 0.925 56.822 56.048 -0.252 0.000 1.420 63 H CB 0.696 30.183 29.762 -0.458 0.000 1.405 63 H HN 0.666 nan 8.280 nan 0.000 0.593 64 S N 1.600 117.327 115.700 0.045 0.000 2.587 64 S HA -0.042 4.436 4.470 0.014 0.000 0.260 64 S C 1.354 176.005 174.600 0.085 0.000 1.353 64 S CA -0.106 58.123 58.200 0.048 0.000 0.995 64 S CB 0.782 64.006 63.200 0.039 0.000 0.912 64 S HN 0.713 nan 8.310 nan 0.000 0.568 65 T N 0.967 115.558 114.554 0.063 0.000 2.788 65 T HA -0.097 4.261 4.350 0.014 0.000 0.268 65 T C 1.190 175.934 174.700 0.075 0.000 1.044 65 T CA 1.622 63.761 62.100 0.066 0.000 1.139 65 T CB -0.606 68.288 68.868 0.043 0.000 0.867 65 T HN 0.632 nan 8.240 nan 0.000 0.454 66 D N 1.268 121.711 120.400 0.072 0.000 2.117 66 D HA -0.016 4.632 4.640 0.014 0.000 0.197 66 D C 2.359 178.723 176.300 0.106 0.000 0.987 66 D CA 1.228 55.273 54.000 0.075 0.000 0.829 66 D CB -0.402 40.440 40.800 0.069 0.000 0.961 66 D HN 0.403 nan 8.370 nan 0.000 0.460 67 A N 0.947 123.856 122.820 0.150 0.000 1.902 67 A HA -0.175 4.153 4.320 0.014 0.000 0.217 67 A C 2.189 179.888 177.584 0.192 0.000 1.181 67 A CA 1.227 53.392 52.037 0.214 0.000 0.623 67 A CB -0.395 18.803 19.000 0.330 0.000 0.818 67 A HN 0.130 nan 8.150 nan 0.000 0.443 68 R N -0.560 120.055 120.500 0.192 0.000 2.096 68 R HA -0.082 4.266 4.340 0.014 0.000 0.235 68 R C 2.042 178.405 176.300 0.105 0.000 1.127 68 R CA 1.249 57.463 56.100 0.190 0.000 0.968 68 R CB -0.222 30.192 30.300 0.190 0.000 0.861 68 R HN 0.450 nan 8.270 nan 0.000 0.440 69 E N 0.802 121.045 120.200 0.072 0.000 2.106 69 E HA -0.170 4.188 4.350 0.014 0.000 0.192 69 E C 1.956 178.551 176.600 -0.009 0.000 0.984 69 E CA 0.847 57.263 56.400 0.027 0.000 0.806 69 E CB -0.145 29.568 29.700 0.021 0.000 0.750 69 E HN 0.145 nan 8.360 nan 0.000 0.458 70 L N 1.348 122.573 121.223 0.003 0.000 2.093 70 L HA -0.135 4.213 4.340 0.014 0.000 0.208 70 L C 2.339 179.121 176.870 -0.146 0.000 1.085 70 L CA 2.095 56.896 54.840 -0.065 0.000 0.755 70 L CB -0.840 41.227 42.059 0.013 0.000 0.904 70 L HN 0.076 nan 8.230 nan 0.000 0.435 71 S N -0.787 114.903 115.700 -0.015 0.000 2.402 71 S HA -0.283 4.195 4.470 0.014 0.000 0.233 71 S C 1.929 176.600 174.600 0.118 0.000 1.030 71 S CA 1.467 59.713 58.200 0.076 0.000 1.003 71 S CB -0.758 62.460 63.200 0.030 0.000 0.813 71 S HN 0.599 nan 8.310 nan 0.000 0.477 72 K N 1.130 121.530 120.400 0.000 0.000 2.280 72 K HA -0.078 4.250 4.320 0.014 0.000 0.202 72 K C 2.442 178.911 176.600 -0.220 0.000 1.047 72 K CA 1.577 57.820 56.287 -0.074 0.000 0.942 72 K CB -0.684 31.771 32.500 -0.075 0.000 0.739 72 K HN 0.803 nan 8.250 nan 0.000 0.457 73 T N -1.306 113.015 114.554 -0.389 0.000 2.962 73 T HA -0.089 4.269 4.350 0.014 0.000 0.270 73 T C 1.317 175.694 174.700 -0.538 0.000 1.088 73 T CA 0.752 62.541 62.100 -0.519 0.000 1.127 73 T CB -0.216 68.229 68.868 -0.706 0.000 0.883 73 T HN 0.030 nan 8.240 nan 0.000 0.493 74 F N 0.950 120.827 119.950 -0.121 0.000 2.727 74 F HA 0.504 5.042 4.527 0.018 0.000 0.302 74 F C 0.839 176.468 175.800 -0.285 0.000 1.097 74 F CA -1.835 56.084 58.000 -0.136 0.000 1.330 74 F CB -0.433 38.532 39.000 -0.060 0.000 1.084 74 F HN 0.139 nan 8.300 nan 0.000 0.578 75 I N 2.519 122.895 120.570 -0.323 0.000 2.533 75 I HA -0.017 4.161 4.170 0.014 0.000 0.284 75 I C 1.297 177.193 176.117 -0.369 0.000 1.109 75 I CA 0.262 61.217 61.300 -0.574 0.000 1.412 75 I CB 0.771 38.417 38.000 -0.590 0.000 1.396 75 I HN 0.156 nan 8.210 nan 0.000 0.543 76 I N 2.391 122.719 120.570 -0.403 0.000 4.154 76 I HA 0.620 4.798 4.170 0.014 0.000 0.334 76 I C 0.612 176.633 176.117 -0.160 0.000 1.371 76 I CA -0.159 60.961 61.300 -0.300 0.000 1.110 76 I CB 0.427 38.157 38.000 -0.451 0.000 1.085 76 I HN 0.655 nan 8.210 nan 0.000 0.398 77 G N 0.723 109.415 108.800 -0.181 0.000 2.344 77 G HA2 0.292 4.260 3.960 0.014 0.000 0.282 77 G HA3 0.292 4.260 3.960 0.014 0.000 0.282 77 G C -1.900 172.978 174.900 -0.037 0.000 1.281 77 G CA -0.665 44.405 45.100 -0.050 0.000 0.877 77 G HN 0.196 nan 8.290 nan 0.000 0.494 78 E N -1.258 118.988 120.200 0.077 0.000 2.392 78 E HA 0.558 4.917 4.350 0.014 0.000 0.269 78 E C -1.190 175.630 176.600 0.367 0.000 0.924 78 E CA -0.986 55.528 56.400 0.189 0.000 0.784 78 E CB 2.885 32.705 29.700 0.200 0.000 1.292 78 E HN 0.436 nan 8.360 nan 0.000 0.447 79 L N 2.252 123.680 121.223 0.342 0.000 2.367 79 L HA 0.109 4.457 4.340 0.014 0.000 0.275 79 L C 0.022 177.044 176.870 0.255 0.000 1.129 79 L CA -0.007 55.031 54.840 0.331 0.000 0.839 79 L CB 0.327 42.584 42.059 0.331 0.000 1.133 79 L HN 0.512 nan 8.230 nan 0.000 0.453 80 H N 6.797 125.937 119.070 0.117 0.000 3.094 80 H HA 0.023 4.587 4.556 0.013 0.000 0.320 80 H C -1.841 173.362 175.328 -0.209 0.000 1.000 80 H CA -0.985 54.975 56.048 -0.147 0.000 1.413 80 H CB 1.056 30.791 29.762 -0.046 0.000 1.405 80 H HN 0.537 nan 8.280 nan 0.000 0.586 81 P HA -0.164 nan 4.420 nan 0.000 0.216 81 P C 0.993 178.310 177.300 0.028 0.000 1.150 81 P CA 1.388 64.371 63.100 -0.194 0.000 0.843 81 P CB 0.350 31.845 31.700 -0.343 0.000 0.787 82 D N -1.060 119.492 120.400 0.254 0.000 2.263 82 D HA -0.117 4.531 4.640 0.014 0.000 0.208 82 D C 0.960 177.279 176.300 0.032 0.000 0.971 82 D CA 1.083 55.130 54.000 0.078 0.000 0.867 82 D CB -0.442 40.327 40.800 -0.052 0.000 0.929 82 D HN 0.205 nan 8.370 nan 0.000 0.492 83 D N -0.178 120.264 120.400 0.071 0.000 2.349 83 D HA 0.084 4.732 4.640 0.014 0.000 0.214 83 D C 0.797 177.157 176.300 0.101 0.000 1.063 83 D CA 0.021 54.064 54.000 0.073 0.000 0.847 83 D CB 0.723 41.582 40.800 0.098 0.000 0.933 83 D HN 0.164 nan 8.370 nan 0.000 0.513 84 R N 0.000 120.545 120.500 0.075 0.000 2.786 84 R HA 0.000 4.348 4.340 0.014 0.000 0.208 84 R CA 0.000 56.147 56.100 0.078 0.000 0.921 84 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 84 R HN 0.000 nan 8.270 nan 0.000 0.535