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 2wh1_1_S DATA FIRST_RESID 4 DATA SEQUENCE SLKKGVFVDD HLLEKVLELN AKGEKRLIKT WSRRSTIVPE MVGHTIAVYN DATA SEQUENCE GKQHVPVYIT ENMVGHKLGE FAPTRTYRG 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.595 174.600 -0.009 0.000 1.055 4 S CA 0.000 58.192 58.200 -0.014 0.000 1.107 4 S CB 0.000 63.201 63.200 0.002 0.000 0.593 5 L N 1.804 123.026 121.223 -0.001 0.000 2.653 5 L HA -0.076 4.264 4.340 -0.000 0.000 0.659 5 L C 1.001 177.923 176.870 0.087 0.000 1.327 5 L CA 0.415 55.278 54.840 0.038 0.000 1.226 5 L CB -1.112 40.980 42.059 0.055 0.000 2.063 5 L HN 0.516 nan 8.230 nan 0.000 0.842 6 K N -0.706 119.725 120.400 0.052 0.000 2.426 6 K HA 0.048 4.368 4.320 -0.000 0.000 0.193 6 K C 0.573 177.202 176.600 0.050 0.000 1.028 6 K CA 0.415 56.730 56.287 0.047 0.000 1.047 6 K CB 0.415 32.932 32.500 0.029 0.000 0.821 6 K HN 0.203 nan 8.250 nan 0.000 0.513 7 K N 1.210 121.646 120.400 0.059 0.000 2.473 7 K HA 0.465 4.785 4.320 -0.000 0.000 0.246 7 K C -0.337 176.315 176.600 0.086 0.000 1.011 7 K CA 0.521 56.842 56.287 0.057 0.000 0.984 7 K CB 0.878 33.403 32.500 0.042 0.000 1.250 7 K HN 0.467 nan 8.250 nan 0.000 0.454 8 G N 0.022 108.870 108.800 0.080 0.000 2.660 8 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.247 8 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.247 8 G C -0.303 174.668 174.900 0.118 0.000 1.328 8 G CA -0.485 44.669 45.100 0.089 0.000 0.884 8 G HN 0.336 nan 8.290 nan 0.000 0.531 9 V N 0.481 120.433 119.914 0.063 0.000 3.392 9 V HA 0.269 4.388 4.120 -0.000 0.000 0.294 9 V C 1.354 177.095 176.094 -0.590 0.000 1.561 9 V CA 1.337 63.558 62.300 -0.131 0.000 1.056 9 V CB -0.637 31.076 31.823 -0.183 0.000 0.882 9 V HN 2.083 nan 8.190 nan 0.000 0.440 10 F N -0.485 119.474 119.950 0.014 0.000 3.102 10 F HA -0.268 4.259 4.527 -0.000 0.000 0.273 10 F C 0.268 176.079 175.800 0.019 0.000 0.907 10 F CA 0.687 58.698 58.000 0.019 0.000 0.915 10 F CB -2.148 36.867 39.000 0.024 0.000 1.034 10 F HN 0.118 nan 8.300 nan 0.000 0.579 11 V N 3.015 122.638 119.914 -0.486 0.000 2.450 11 V HA 0.076 4.196 4.120 -0.000 0.000 0.281 11 V C 0.775 176.778 176.094 -0.152 0.000 1.019 11 V CA -0.299 61.786 62.300 -0.359 0.000 1.062 11 V CB -0.209 31.425 31.823 -0.314 0.000 0.979 11 V HN 0.323 nan 8.190 nan 0.000 0.477 12 D N 5.372 125.717 120.400 -0.092 0.000 2.836 12 D HA -0.093 4.547 4.640 -0.000 0.000 0.220 12 D C 0.801 176.984 176.300 -0.196 0.000 1.094 12 D CA 0.911 54.851 54.000 -0.100 0.000 0.820 12 D CB 0.742 41.435 40.800 -0.180 0.000 1.171 12 D HN 0.744 nan 8.370 nan 0.000 0.507 13 D N 0.312 120.665 120.400 -0.078 0.000 2.103 13 D HA -0.150 4.490 4.640 -0.000 0.000 0.199 13 D C 1.821 178.076 176.300 -0.075 0.000 0.978 13 D CA 0.902 54.871 54.000 -0.051 0.000 0.829 13 D CB -0.124 40.694 40.800 0.030 0.000 0.981 13 D HN 0.613 nan 8.370 nan 0.000 0.464 14 H N 0.410 119.492 119.070 0.021 0.000 2.554 14 H HA -0.091 4.465 4.556 -0.000 0.000 0.290 14 H C 1.664 177.004 175.328 0.021 0.000 1.058 14 H CA 0.579 56.641 56.048 0.023 0.000 1.224 14 H CB -0.197 29.588 29.762 0.040 0.000 1.359 14 H HN 0.187 nan 8.280 nan 0.000 0.589 15 L N 0.117 121.125 121.223 -0.359 0.000 2.269 15 L HA 0.020 4.360 4.340 -0.000 0.000 0.200 15 L C 2.319 179.110 176.870 -0.132 0.000 1.069 15 L CA 0.455 55.158 54.840 -0.229 0.000 0.804 15 L CB -0.445 41.440 42.059 -0.291 0.000 0.987 15 L HN 0.193 nan 8.230 nan 0.000 0.468 16 L N 0.432 121.578 121.223 -0.128 0.000 1.976 16 L HA -0.214 4.126 4.340 -0.000 0.000 0.209 16 L C 2.490 179.322 176.870 -0.064 0.000 1.071 16 L CA 1.728 56.516 54.840 -0.087 0.000 0.746 16 L CB -0.806 41.208 42.059 -0.075 0.000 0.890 16 L HN 0.286 nan 8.230 nan 0.000 0.432 17 E N -0.432 119.741 120.200 -0.045 0.000 2.253 17 E HA -0.340 4.010 4.350 -0.000 0.000 0.202 17 E C 2.071 178.650 176.600 -0.034 0.000 1.014 17 E CA 1.550 57.935 56.400 -0.025 0.000 0.823 17 E CB 0.120 29.822 29.700 0.002 0.000 0.736 17 E HN 0.232 nan 8.360 nan 0.000 0.478 18 K N -0.306 120.067 120.400 -0.044 0.000 2.021 18 K HA -0.009 4.311 4.320 -0.000 0.000 0.205 18 K C 1.173 177.708 176.600 -0.108 0.000 1.047 18 K CA 0.998 57.249 56.287 -0.059 0.000 0.943 18 K CB 0.255 32.727 32.500 -0.046 0.000 0.725 18 K HN -0.046 nan 8.250 nan 0.000 0.439 19 V N 2.351 122.193 119.914 -0.121 0.000 3.273 19 V HA 0.089 4.209 4.120 -0.000 0.000 0.379 19 V C 0.790 176.816 176.094 -0.113 0.000 1.256 19 V CA 0.512 62.712 62.300 -0.168 0.000 1.455 19 V CB -0.770 30.978 31.823 -0.126 0.000 1.247 19 V HN 0.260 nan 8.190 nan 0.000 0.469 20 L N -1.602 119.566 121.223 -0.092 0.000 2.753 20 L HA 0.254 4.594 4.340 -0.000 0.000 0.238 20 L C 2.048 178.888 176.870 -0.051 0.000 1.028 20 L CA 0.282 55.089 54.840 -0.056 0.000 0.966 20 L CB 0.238 42.272 42.059 -0.041 0.000 1.681 20 L HN 0.195 nan 8.230 nan 0.000 0.511 21 E N 0.719 120.885 120.200 -0.057 0.000 2.086 21 E HA -0.014 4.336 4.350 -0.000 0.000 0.190 21 E C 1.987 178.550 176.600 -0.061 0.000 0.975 21 E CA 0.710 57.082 56.400 -0.045 0.000 0.813 21 E CB 0.350 30.028 29.700 -0.037 0.000 0.768 21 E HN 0.220 nan 8.360 nan 0.000 0.457 22 L N 1.655 122.817 121.223 -0.102 0.000 2.291 22 L HA -0.079 4.261 4.340 -0.000 0.000 0.214 22 L C 2.148 178.917 176.870 -0.168 0.000 1.120 22 L CA 1.218 55.971 54.840 -0.145 0.000 0.799 22 L CB -1.116 40.814 42.059 -0.215 0.000 0.925 22 L HN 0.226 nan 8.230 nan 0.000 0.446 23 N N 1.498 120.115 118.700 -0.139 0.000 2.173 23 N HA -0.090 4.650 4.740 -0.000 0.000 0.184 23 N C 1.033 176.550 175.510 0.012 0.000 1.025 23 N CA 0.948 53.974 53.050 -0.040 0.000 0.852 23 N CB -0.158 38.319 38.487 -0.017 0.000 0.998 23 N HN 0.115 nan 8.380 nan 0.000 0.427 24 A N 0.760 123.574 122.820 -0.009 0.000 2.513 24 A HA 0.179 4.498 4.320 -0.000 0.000 0.274 24 A C -0.127 177.459 177.584 0.003 0.000 1.115 24 A CA 0.107 52.143 52.037 -0.001 0.000 0.792 24 A CB -0.888 18.107 19.000 -0.009 0.000 1.053 24 A HN 0.515 nan 8.150 nan 0.000 0.515 25 K N 1.299 121.707 120.400 0.014 0.000 3.235 25 K HA -0.125 4.195 4.320 -0.000 0.000 0.273 25 K C 0.638 177.255 176.600 0.029 0.000 1.183 25 K CA 0.266 56.563 56.287 0.016 0.000 0.807 25 K CB -2.170 30.334 32.500 0.007 0.000 1.297 25 K HN 1.781 nan 8.250 nan 0.000 0.508 26 G N 1.180 110.015 108.800 0.058 0.000 2.812 26 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.276 26 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.276 26 G C 0.260 175.210 174.900 0.084 0.000 0.430 26 G CA 1.001 46.171 45.100 0.117 0.000 1.143 26 G HN 0.528 nan 8.290 nan 0.000 0.215 27 E N 1.307 121.561 120.200 0.090 0.000 3.877 27 E HA 0.385 4.735 4.350 -0.000 0.000 0.125 27 E C 0.889 177.524 176.600 0.058 0.000 1.063 27 E CA -0.991 55.438 56.400 0.049 0.000 0.802 27 E CB 0.232 29.940 29.700 0.012 0.000 1.933 27 E HN 0.294 nan 8.360 nan 0.000 0.413 28 K N 0.514 120.927 120.400 0.021 0.000 2.251 28 K HA -0.103 4.217 4.320 -0.000 0.000 0.250 28 K C 1.051 177.669 176.600 0.030 0.000 1.110 28 K CA 1.432 57.729 56.287 0.016 0.000 0.766 28 K CB 0.057 32.553 32.500 -0.008 0.000 1.048 28 K HN 0.542 nan 8.250 nan 0.000 0.527 29 R N -1.474 119.029 120.500 0.005 0.000 2.624 29 R HA 0.150 4.490 4.340 -0.000 0.000 0.176 29 R C 0.432 176.715 176.300 -0.028 0.000 0.956 29 R CA -0.126 55.975 56.100 0.002 0.000 1.723 29 R CB -0.940 29.372 30.300 0.020 0.000 1.693 29 R HN 0.339 nan 8.270 nan 0.000 0.520 30 L N 2.933 124.141 121.223 -0.026 0.000 2.891 30 L HA 0.171 4.511 4.340 -0.000 0.000 0.290 30 L C -0.584 176.251 176.870 -0.059 0.000 1.093 30 L CA 0.706 55.523 54.840 -0.038 0.000 1.108 30 L CB 0.020 42.062 42.059 -0.027 0.000 1.488 30 L HN 0.488 nan 8.230 nan 0.000 0.447 31 I N 5.604 126.127 120.570 -0.079 0.000 2.641 31 I HA 0.215 4.385 4.170 -0.000 0.000 0.275 31 I C -0.187 175.840 176.117 -0.149 0.000 1.129 31 I CA -0.690 60.554 61.300 -0.093 0.000 1.094 31 I CB 0.295 38.246 38.000 -0.081 0.000 1.232 31 I HN 0.511 nan 8.210 nan 0.000 0.503 32 K N 3.550 123.809 120.400 -0.235 0.000 2.156 32 K HA 0.468 4.788 4.320 -0.000 0.000 0.242 32 K C 0.030 176.415 176.600 -0.358 0.000 1.033 32 K CA -0.147 55.827 56.287 -0.521 0.000 0.878 32 K CB 1.107 33.117 32.500 -0.817 0.000 1.057 32 K HN 0.539 nan 8.250 nan 0.000 0.505 33 T N -1.570 112.640 114.554 -0.573 0.000 2.654 33 T HA 0.332 4.682 4.350 -0.000 0.000 0.303 33 T C -1.501 173.009 174.700 -0.316 0.000 1.656 33 T CA -0.709 61.305 62.100 -0.142 0.000 0.971 33 T CB 0.545 69.436 68.868 0.038 0.000 1.811 33 T HN 0.763 nan 8.240 nan 0.000 0.483 34 W N 0.821 122.256 121.300 0.224 0.000 1.003 34 W HA 0.172 4.832 4.660 -0.000 0.000 0.169 34 W C 1.381 178.029 176.519 0.215 0.000 0.697 34 W CA 0.298 57.766 57.345 0.204 0.000 0.737 34 W CB -0.220 29.292 29.460 0.087 0.000 0.805 34 W HN 0.768 nan 8.180 nan 0.000 0.413 35 S N 0.754 116.703 115.700 0.416 0.000 2.743 35 S HA -0.034 4.436 4.470 -0.000 0.000 0.230 35 S C 1.697 176.417 174.600 0.200 0.000 0.950 35 S CA -0.097 58.286 58.200 0.307 0.000 0.976 35 S CB -0.421 62.875 63.200 0.161 0.000 0.779 35 S HN 0.374 nan 8.310 nan 0.000 0.487 36 R N 2.151 122.775 120.500 0.207 0.000 2.153 36 R HA -0.260 4.080 4.340 -0.000 0.000 0.252 36 R C 1.778 178.185 176.300 0.179 0.000 1.158 36 R CA 1.887 58.091 56.100 0.173 0.000 0.975 36 R CB -0.928 29.472 30.300 0.167 0.000 0.871 36 R HN 0.482 nan 8.270 nan 0.000 0.450 37 R N 1.739 122.359 120.500 0.201 0.000 2.211 37 R HA -0.075 4.265 4.340 -0.000 0.000 0.240 37 R C 1.063 177.547 176.300 0.307 0.000 1.144 37 R CA 1.231 57.473 56.100 0.237 0.000 0.992 37 R CB -0.587 29.854 30.300 0.235 0.000 0.869 37 R HN 0.451 nan 8.270 nan 0.000 0.462 38 S N -0.219 115.586 115.700 0.175 0.000 2.632 38 S HA 0.279 4.749 4.470 -0.000 0.000 0.267 38 S C 0.178 174.762 174.600 -0.026 0.000 1.276 38 S CA -0.933 57.272 58.200 0.010 0.000 0.998 38 S CB 1.659 64.816 63.200 -0.072 0.000 0.953 38 S HN 0.025 nan 8.310 nan 0.000 0.547 39 T N 1.303 115.724 114.554 -0.223 0.000 2.899 39 T HA 0.369 4.719 4.350 -0.000 0.000 0.284 39 T C 0.333 174.992 174.700 -0.068 0.000 1.004 39 T CA -0.501 61.528 62.100 -0.119 0.000 1.043 39 T CB 0.214 68.944 68.868 -0.231 0.000 1.013 39 T HN 0.564 nan 8.240 nan 0.000 0.518 40 I N 2.912 123.484 120.570 0.003 0.000 2.191 40 I HA 0.121 4.291 4.170 -0.000 0.000 0.289 40 I C 0.232 176.331 176.117 -0.031 0.000 1.141 40 I CA -0.473 60.822 61.300 -0.007 0.000 1.430 40 I CB -0.319 37.697 38.000 0.028 0.000 1.497 40 I HN 0.332 nan 8.210 nan 0.000 0.636 41 V N 6.169 126.048 119.914 -0.060 0.000 2.975 41 V HA -0.106 4.014 4.120 -0.000 0.000 0.300 41 V C -1.693 174.378 176.094 -0.038 0.000 1.186 41 V CA -0.623 61.643 62.300 -0.057 0.000 1.311 41 V CB -0.420 31.362 31.823 -0.068 0.000 0.917 41 V HN 0.464 nan 8.190 nan 0.000 0.512 42 P HA 0.014 nan 4.420 nan 0.000 0.271 42 P C 0.848 178.133 177.300 -0.025 0.000 1.233 42 P CA 0.491 63.576 63.100 -0.025 0.000 0.795 42 P CB 0.311 31.999 31.700 -0.020 0.000 0.936 43 E N -0.124 120.060 120.200 -0.026 0.000 4.851 43 E HA -0.294 4.056 4.350 -0.000 0.000 0.191 43 E C 1.237 177.816 176.600 -0.034 0.000 0.953 43 E CA 1.684 58.068 56.400 -0.026 0.000 2.275 43 E CB -1.610 28.082 29.700 -0.012 0.000 1.723 43 E HN 0.246 nan 8.360 nan 0.000 0.514 44 M N 1.898 121.484 119.600 -0.024 0.000 2.324 44 M HA -0.146 4.334 4.480 -0.000 0.000 0.255 44 M C 1.446 177.691 176.300 -0.091 0.000 1.088 44 M CA 1.635 56.926 55.300 -0.015 0.000 1.048 44 M CB -1.285 31.294 32.600 -0.036 0.000 1.383 44 M HN 0.362 nan 8.290 nan 0.000 0.418 45 V N -1.066 118.774 119.914 -0.123 0.000 2.992 45 V HA 0.263 4.383 4.120 -0.000 0.000 0.294 45 V C 1.334 177.233 176.094 -0.324 0.000 1.254 45 V CA 0.279 62.471 62.300 -0.181 0.000 1.359 45 V CB -0.633 31.128 31.823 -0.104 0.000 0.914 45 V HN 0.761 nan 8.190 nan 0.000 0.519 46 G N 2.940 111.488 108.800 -0.420 0.000 5.259 46 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.288 46 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.288 46 G C 0.134 174.686 174.900 -0.580 0.000 1.534 46 G CA 0.250 45.041 45.100 -0.516 0.000 1.031 46 G HN 1.606 nan 8.290 nan 0.000 0.724 47 H N 3.393 122.303 119.070 -0.266 0.000 3.243 47 H HA 0.257 4.813 4.556 -0.000 0.000 0.267 47 H C 0.952 176.108 175.328 -0.287 0.000 0.875 47 H CA 1.252 57.168 56.048 -0.220 0.000 1.413 47 H CB -0.580 29.093 29.762 -0.148 0.000 1.459 47 H HN 0.719 nan 8.280 nan 0.000 0.536 48 T N 2.179 116.641 114.554 -0.153 0.000 2.739 48 T HA 0.346 4.696 4.350 -0.000 0.000 0.298 48 T C 0.715 175.366 174.700 -0.083 0.000 0.929 48 T CA -0.904 61.095 62.100 -0.167 0.000 1.014 48 T CB 0.091 68.901 68.868 -0.096 0.000 0.914 48 T HN 0.175 nan 8.240 nan 0.000 0.509 49 I N 2.854 123.373 120.570 -0.086 0.000 2.575 49 I HA 0.407 4.577 4.170 -0.000 0.000 0.285 49 I C 0.911 177.007 176.117 -0.035 0.000 1.085 49 I CA -0.389 60.876 61.300 -0.059 0.000 1.403 49 I CB 0.921 38.891 38.000 -0.051 0.000 1.409 49 I HN 0.852 nan 8.210 nan 0.000 0.557 50 A N 6.682 129.477 122.820 -0.043 0.000 3.232 50 A HA 0.498 4.818 4.320 -0.000 0.000 0.312 50 A C -0.030 177.583 177.584 0.049 0.000 1.185 50 A CA -0.568 51.464 52.037 -0.007 0.000 1.011 50 A CB -0.594 18.379 19.000 -0.045 0.000 1.096 50 A HN 0.453 nan 8.150 nan 0.000 0.543 51 V N 0.981 120.929 119.914 0.055 0.000 2.872 51 V HA -0.157 3.963 4.120 -0.000 0.000 0.302 51 V C 0.658 176.811 176.094 0.099 0.000 1.166 51 V CA 0.848 63.196 62.300 0.081 0.000 1.298 51 V CB -0.478 31.400 31.823 0.093 0.000 0.894 51 V HN 0.665 nan 8.190 nan 0.000 0.509 52 Y N 4.597 124.817 120.300 -0.133 0.000 2.344 52 Y HA 0.405 4.955 4.550 -0.000 0.000 0.330 52 Y C 1.099 176.919 175.900 -0.133 0.000 1.330 52 Y CA -0.767 57.134 58.100 -0.333 0.000 1.479 52 Y CB 1.083 39.170 38.460 -0.622 0.000 1.428 52 Y HN 0.788 nan 8.280 nan 0.000 0.544 53 N N 0.010 118.305 118.700 -0.675 0.000 2.393 53 N HA 0.141 4.881 4.740 -0.000 0.000 0.256 53 N C 0.519 175.764 175.510 -0.441 0.000 1.449 53 N CA 0.495 53.326 53.050 -0.366 0.000 0.887 53 N CB 0.328 38.662 38.487 -0.255 0.000 1.374 53 N HN 1.000 nan 8.380 nan 0.000 0.503 54 G N 1.295 109.740 108.800 -0.591 0.000 2.234 54 G HA2 -0.389 3.571 3.960 -0.000 0.000 0.260 54 G HA3 -0.389 3.571 3.960 -0.000 0.000 0.260 54 G C 0.662 175.356 174.900 -0.343 0.000 0.987 54 G CA 0.975 45.969 45.100 -0.178 0.000 0.625 54 G HN 0.548 nan 8.290 nan 0.000 0.532 55 K N -0.323 119.620 120.400 -0.761 0.000 2.485 55 K HA 0.309 4.629 4.320 -0.000 0.000 0.200 55 K C 0.912 177.257 176.600 -0.425 0.000 1.352 55 K CA 1.028 57.076 56.287 -0.398 0.000 0.953 55 K CB 0.412 32.779 32.500 -0.222 0.000 1.387 55 K HN 0.704 nan 8.250 nan 0.000 0.512 56 Q N -1.213 118.152 119.800 -0.724 0.000 2.782 56 Q HA 0.259 4.599 4.340 -0.000 0.000 0.308 56 Q C -1.445 174.315 176.000 -0.400 0.000 0.883 56 Q CA -1.027 54.563 55.803 -0.356 0.000 0.755 56 Q CB 0.959 29.626 28.738 -0.118 0.000 1.454 56 Q HN -0.003 nan 8.270 nan 0.000 0.452 57 H N 1.124 120.218 119.070 0.041 0.000 2.690 57 H HA 0.328 4.884 4.556 -0.000 0.000 0.289 57 H C -0.354 174.956 175.328 -0.030 0.000 1.089 57 H CA -0.234 55.807 56.048 -0.012 0.000 1.299 57 H CB 1.256 30.989 29.762 -0.049 0.000 1.405 57 H HN 0.493 nan 8.280 nan 0.000 0.463 58 V N 2.935 122.880 119.914 0.051 0.000 2.372 58 V HA 0.217 4.337 4.120 -0.000 0.000 0.261 58 V C -2.183 173.941 176.094 0.051 0.000 1.055 58 V CA -2.138 60.184 62.300 0.037 0.000 0.930 58 V CB 0.771 32.604 31.823 0.016 0.000 1.031 58 V HN 0.456 nan 8.190 nan 0.000 0.479 59 P HA 0.031 nan 4.420 nan 0.000 0.257 59 P C -0.132 177.197 177.300 0.049 0.000 1.359 59 P CA 0.607 63.731 63.100 0.040 0.000 1.239 59 P CB 0.880 32.604 31.700 0.040 0.000 1.549 60 V N 5.947 125.884 119.914 0.038 0.000 2.432 60 V HA 0.236 4.356 4.120 -0.000 0.000 0.275 60 V C -0.175 175.924 176.094 0.008 0.000 1.043 60 V CA -0.862 61.460 62.300 0.037 0.000 0.925 60 V CB 0.366 32.211 31.823 0.036 0.000 0.985 60 V HN 0.295 nan 8.190 nan 0.000 0.466 61 Y N 5.929 126.181 120.300 -0.080 0.000 2.258 61 Y HA 0.470 5.020 4.550 -0.000 0.000 0.345 61 Y C 0.069 175.874 175.900 -0.158 0.000 1.303 61 Y CA 0.042 58.087 58.100 -0.092 0.000 1.537 61 Y CB 1.158 39.573 38.460 -0.075 0.000 1.383 61 Y HN 0.676 nan 8.280 nan 0.000 0.606 62 I N 2.442 122.743 120.570 -0.447 0.000 2.497 62 I HA 0.254 4.424 4.170 -0.000 0.000 0.284 62 I C -0.811 175.243 176.117 -0.105 0.000 1.060 62 I CA 0.069 61.199 61.300 -0.284 0.000 1.071 62 I CB 1.311 39.120 38.000 -0.319 0.000 1.216 62 I HN 0.609 nan 8.210 nan 0.000 0.442 63 T N 4.316 118.877 114.554 0.011 0.000 2.940 63 T HA 0.357 4.707 4.350 -0.000 0.000 0.288 63 T C 0.759 175.464 174.700 0.009 0.000 1.033 63 T CA -0.452 61.689 62.100 0.068 0.000 1.033 63 T CB 1.067 69.988 68.868 0.087 0.000 1.079 63 T HN 0.690 nan 8.240 nan 0.000 0.496 64 E N 1.897 122.109 120.200 0.020 0.000 2.438 64 E HA 0.034 4.384 4.350 -0.000 0.000 0.192 64 E C 0.407 177.029 176.600 0.037 0.000 1.110 64 E CA 0.263 56.671 56.400 0.014 0.000 0.893 64 E CB -0.187 29.517 29.700 0.006 0.000 0.990 64 E HN 0.445 nan 8.360 nan 0.000 0.490 65 N N 0.907 119.642 118.700 0.058 0.000 2.368 65 N HA 0.085 4.825 4.740 -0.000 0.000 0.178 65 N C 0.890 176.507 175.510 0.178 0.000 1.076 65 N CA 0.590 53.697 53.050 0.094 0.000 0.889 65 N CB 0.297 38.836 38.487 0.087 0.000 1.040 65 N HN 0.363 nan 8.380 nan 0.000 0.463 66 M N -1.189 118.516 119.600 0.175 0.000 3.123 66 M HA 0.426 4.906 4.480 -0.000 0.000 0.283 66 M C -0.376 176.067 176.300 0.239 0.000 1.191 66 M CA -0.134 55.383 55.300 0.361 0.000 1.012 66 M CB 0.486 33.170 32.600 0.139 0.000 1.247 66 M HN -0.269 nan 8.290 nan 0.000 0.542 67 V N 0.778 120.772 119.914 0.134 0.000 2.331 67 V HA 0.045 4.165 4.120 -0.000 0.000 0.242 67 V C 2.397 178.506 176.094 0.026 0.000 1.034 67 V CA 2.218 64.548 62.300 0.051 0.000 1.027 67 V CB -0.572 31.258 31.823 0.012 0.000 0.667 67 V HN 0.807 nan 8.190 nan 0.000 0.457 68 G N -0.693 108.071 108.800 -0.060 0.000 2.708 68 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.210 68 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.210 68 G C 0.614 175.440 174.900 -0.122 0.000 1.141 68 G CA 0.113 45.142 45.100 -0.118 0.000 0.788 68 G HN 0.498 nan 8.290 nan 0.000 0.531 69 H N 0.184 119.338 119.070 0.141 0.000 2.505 69 H HA 0.312 4.868 4.556 -0.000 0.000 0.355 69 H C 0.472 175.932 175.328 0.220 0.000 1.179 69 H CA -0.321 55.848 56.048 0.202 0.000 1.343 69 H CB 1.404 31.384 29.762 0.363 0.000 1.501 69 H HN -0.031 nan 8.280 nan 0.000 0.569 70 K N 0.926 121.533 120.400 0.345 0.000 2.976 70 K HA 0.211 4.531 4.320 -0.000 0.000 0.335 70 K C 1.565 178.374 176.600 0.349 0.000 0.990 70 K CA -0.458 55.987 56.287 0.263 0.000 1.231 70 K CB 0.095 32.720 32.500 0.208 0.000 1.331 70 K HN 0.429 nan 8.250 nan 0.000 0.556 71 L N -0.394 120.990 121.223 0.268 0.000 2.766 71 L HA 0.153 4.493 4.340 -0.000 0.000 0.241 71 L C 1.972 178.984 176.870 0.236 0.000 1.080 71 L CA 0.544 55.574 54.840 0.318 0.000 0.909 71 L CB -0.059 42.115 42.059 0.192 0.000 1.277 71 L HN 0.708 nan 8.230 nan 0.000 0.510 72 G N 0.379 109.262 108.800 0.137 0.000 2.448 72 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.219 72 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.219 72 G C 0.953 175.834 174.900 -0.033 0.000 1.127 72 G CA 0.289 45.429 45.100 0.067 0.000 0.766 72 G HN 0.410 nan 8.290 nan 0.000 0.552 73 E N -0.424 119.689 120.200 -0.144 0.000 2.335 73 E HA 0.155 4.505 4.350 -0.000 0.000 0.191 73 E C -0.522 175.476 176.600 -1.004 0.000 1.150 73 E CA -0.101 55.990 56.400 -0.514 0.000 1.001 73 E CB -0.104 29.212 29.700 -0.640 0.000 1.127 73 E HN 0.519 nan 8.360 nan 0.000 0.462 74 F N 0.106 120.051 119.950 -0.009 0.000 2.496 74 F HA 0.346 4.873 4.527 -0.000 0.000 0.373 74 F C -0.179 175.616 175.800 -0.008 0.000 1.379 74 F CA -0.617 57.375 58.000 -0.013 0.000 1.066 74 F CB 1.214 40.212 39.000 -0.003 0.000 1.338 74 F HN -0.059 nan 8.300 nan 0.000 0.505 75 A N 1.370 124.228 122.820 0.064 0.000 2.503 75 A HA 0.440 4.760 4.320 -0.000 0.000 0.275 75 A C -2.898 174.677 177.584 -0.015 0.000 1.339 75 A CA -0.809 51.247 52.037 0.031 0.000 0.984 75 A CB -0.015 19.007 19.000 0.037 0.000 1.382 75 A HN -0.032 nan 8.150 nan 0.000 0.609 76 P HA 0.038 nan 4.420 nan 0.000 0.262 76 P C 1.136 178.415 177.300 -0.035 0.000 1.182 76 P CA 0.990 64.070 63.100 -0.033 0.000 0.761 76 P CB 0.775 32.458 31.700 -0.027 0.000 0.795 77 T N 1.262 115.797 114.554 -0.031 0.000 2.985 77 T HA 0.008 4.358 4.350 -0.000 0.000 0.266 77 T C 0.993 175.675 174.700 -0.030 0.000 1.076 77 T CA 0.460 62.537 62.100 -0.038 0.000 1.135 77 T CB 0.040 68.895 68.868 -0.022 0.000 0.890 77 T HN 0.360 nan 8.240 nan 0.000 0.480 78 R N 1.031 121.524 120.500 -0.012 0.000 2.608 78 R HA 0.599 4.939 4.340 -0.000 0.000 0.255 78 R C -0.668 175.643 176.300 0.018 0.000 1.086 78 R CA -0.619 55.483 56.100 0.004 0.000 1.125 78 R CB 0.754 31.065 30.300 0.019 0.000 1.193 78 R HN 0.109 nan 8.270 nan 0.000 0.553 79 T N 1.142 115.719 114.554 0.038 0.000 2.786 79 T HA 0.339 4.689 4.350 -0.000 0.000 0.283 79 T C -0.828 173.976 174.700 0.173 0.000 0.992 79 T CA -0.443 61.697 62.100 0.066 0.000 0.954 79 T CB 0.644 69.532 68.868 0.034 0.000 0.934 79 T HN 0.772 nan 8.240 nan 0.000 0.440 80 Y N 1.414 121.703 120.300 -0.018 0.000 5.006 80 Y HA -0.149 4.401 4.550 -0.000 0.000 0.270 80 Y C 0.218 176.108 175.900 -0.016 0.000 0.890 80 Y CA -0.600 57.491 58.100 -0.015 0.000 1.825 80 Y CB -1.193 37.259 38.460 -0.013 0.000 1.248 80 Y HN 0.555 nan 8.280 nan 0.000 0.607 81 R N 1.146 121.661 120.500 0.025 0.000 3.016 81 R HA 0.641 4.981 4.340 -0.000 0.000 0.285 81 R C 1.040 177.275 176.300 -0.108 0.000 1.041 81 R CA 0.945 57.024 56.100 -0.035 0.000 1.196 81 R CB -0.343 29.943 30.300 -0.024 0.000 1.160 81 R HN 0.679 nan 8.270 nan 0.000 0.530 82 G N 0.000 108.747 108.800 -0.088 0.000 5.446 82 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 82 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 82 G CA 0.000 nan 45.100 nan 0.000 0.502 82 G HN 0.000 nan 8.290 nan 0.000 0.925