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 2occ_1_T DATA FIRST_RESID 1 DATA SEQUENCE ASAAKGDHGG TGARTWRFLT FGLALPSVAL CTLNSWLHSG HRERPAFIPY DATA SEQUENCE HHLRIRTKPF SWGDGNHTFF HNPRVNPLPT GYEK 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 0.000 177.585 177.584 0.002 0.000 1.274 1 A CA 0.000 52.039 52.037 0.003 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 S N -2.014 113.687 115.700 0.002 0.000 3.359 2 S HA 0.966 5.436 4.470 0.000 0.000 0.323 2 S C -0.936 173.664 174.600 0.000 0.000 1.143 2 S CA 0.818 59.019 58.200 0.002 0.000 0.989 2 S CB 1.114 64.315 63.200 0.002 0.000 1.375 2 S HN 2.689 nan 8.310 nan 0.000 0.728 3 A N -0.364 122.456 122.820 -0.000 0.000 2.583 3 A HA 0.838 5.158 4.320 0.000 0.000 0.292 3 A C -1.323 176.259 177.584 -0.002 0.000 1.045 3 A CA 0.010 52.045 52.037 -0.003 0.000 0.672 3 A CB 0.589 19.587 19.000 -0.003 0.000 1.283 3 A HN 2.114 nan 8.150 nan 0.000 0.419 4 A N 1.309 124.126 122.820 -0.004 0.000 1.476 4 A HA 0.496 4.816 4.320 0.000 0.000 0.244 4 A C -0.869 176.712 177.584 -0.004 0.000 1.127 4 A CA 0.038 52.074 52.037 -0.002 0.000 0.900 4 A CB -0.691 18.310 19.000 0.001 0.000 0.969 4 A HN 1.492 nan 8.150 nan 0.000 0.390 5 K N 2.118 122.514 120.400 -0.008 0.000 2.598 5 K HA 0.589 4.909 4.320 0.000 0.000 0.226 5 K C 1.046 177.650 176.600 0.006 0.000 1.156 5 K CA -0.124 56.158 56.287 -0.009 0.000 1.122 5 K CB 0.698 33.181 32.500 -0.028 0.000 1.739 5 K HN 2.000 nan 8.250 nan 0.000 0.472 6 G N 1.960 110.766 108.800 0.009 0.000 2.651 6 G HA2 -0.396 3.564 3.960 0.000 0.000 0.315 6 G HA3 -0.396 3.564 3.960 0.000 0.000 0.315 6 G C -0.536 174.380 174.900 0.027 0.000 1.258 6 G CA 0.818 45.928 45.100 0.016 0.000 1.002 6 G HN 0.672 nan 8.290 nan 0.000 0.551 7 D N -2.104 118.323 120.400 0.044 0.000 2.566 7 D HA 0.565 5.205 4.640 0.000 0.000 0.254 7 D C -0.432 175.971 176.300 0.173 0.000 1.090 7 D CA -0.098 53.953 54.000 0.086 0.000 1.034 7 D CB 0.757 41.608 40.800 0.086 0.000 1.434 7 D HN 0.931 nan 8.370 nan 0.000 0.509 8 H N -0.646 118.406 119.070 -0.030 0.000 3.451 8 H HA 0.109 4.665 4.556 0.000 0.000 0.378 8 H C -0.239 175.008 175.328 -0.136 0.000 1.211 8 H CA 0.671 56.685 56.048 -0.057 0.000 1.243 8 H CB -1.016 28.734 29.762 -0.020 0.000 1.520 8 H HN 0.510 nan 8.280 nan 0.000 0.422 9 G N 0.906 109.574 108.800 -0.220 0.000 4.867 9 G HA2 0.580 4.540 3.960 0.000 0.000 0.258 9 G HA3 0.580 4.540 3.960 0.000 0.000 0.258 9 G C 0.176 174.864 174.900 -0.354 0.000 0.999 9 G CA 0.234 45.124 45.100 -0.349 0.000 0.797 9 G HN 0.858 nan 8.290 nan 0.000 0.505 10 G N 0.282 108.840 108.800 -0.403 0.000 2.658 10 G HA2 0.642 4.602 3.960 0.000 0.000 0.301 10 G HA3 0.642 4.602 3.960 0.000 0.000 0.301 10 G C -0.198 174.639 174.900 -0.106 0.000 1.481 10 G CA 0.603 45.658 45.100 -0.074 0.000 0.931 10 G HN 1.885 nan 8.290 nan 0.000 0.573 11 T N -1.912 112.787 114.554 0.241 0.000 0.587 11 T HA 0.394 4.744 4.350 0.000 0.000 0.768 11 T C 0.828 175.578 174.700 0.083 0.000 0.992 11 T CA 0.977 63.176 62.100 0.165 0.000 4.050 11 T CB -1.329 67.573 68.868 0.058 0.000 2.287 11 T HN 3.117 nan 8.240 nan 0.000 0.395 12 G N 1.992 110.910 108.800 0.197 0.000 3.101 12 G HA2 0.533 4.493 3.960 0.000 0.000 0.672 12 G HA3 0.533 4.493 3.960 0.000 0.000 0.672 12 G C 0.559 175.600 174.900 0.236 0.000 1.331 12 G CA 0.476 45.667 45.100 0.151 0.000 0.925 12 G HN 2.091 nan 8.290 nan 0.000 0.596 13 A N 2.131 125.057 122.820 0.176 0.000 2.024 13 A HA -0.037 4.283 4.320 0.000 0.000 0.220 13 A C 2.294 179.989 177.584 0.185 0.000 1.164 13 A CA 2.384 54.533 52.037 0.186 0.000 0.643 13 A CB -0.206 18.861 19.000 0.112 0.000 0.806 13 A HN 1.203 nan 8.150 nan 0.000 0.451 14 R N -0.779 119.800 120.500 0.132 0.000 2.092 14 R HA -0.072 4.268 4.340 0.000 0.000 0.231 14 R C 1.996 178.368 176.300 0.119 0.000 1.119 14 R CA 2.026 58.190 56.100 0.107 0.000 0.970 14 R CB -0.682 29.646 30.300 0.046 0.000 0.864 14 R HN 0.404 nan 8.270 nan 0.000 0.440 15 T N -0.579 114.023 114.554 0.080 0.000 2.777 15 T HA -0.125 4.225 4.350 0.000 0.000 0.266 15 T C 0.960 175.605 174.700 -0.090 0.000 1.040 15 T CA 1.528 63.623 62.100 -0.008 0.000 1.141 15 T CB -0.248 68.507 68.868 -0.188 0.000 0.868 15 T HN 0.429 nan 8.240 nan 0.000 0.444 16 W N 1.392 122.735 121.300 0.072 0.000 2.584 16 W HA 0.175 4.835 4.660 0.000 0.000 0.264 16 W C 2.587 179.113 176.519 0.011 0.000 1.264 16 W CA -0.006 57.355 57.345 0.027 0.000 1.306 16 W CB -0.099 29.354 29.460 -0.012 0.000 1.110 16 W HN 0.109 nan 8.180 nan 0.000 0.606 17 R N -0.397 120.237 120.500 0.224 0.000 2.093 17 R HA -0.139 4.201 4.340 0.000 0.000 0.224 17 R C 2.114 178.539 176.300 0.209 0.000 1.101 17 R CA 1.248 57.434 56.100 0.143 0.000 0.979 17 R CB -0.785 29.646 30.300 0.219 0.000 0.877 17 R HN 0.114 nan 8.270 nan 0.000 0.441 18 F N 1.443 121.433 119.950 0.067 0.000 2.102 18 F HA -0.125 4.402 4.527 0.000 0.000 0.298 18 F C 1.677 177.487 175.800 0.016 0.000 1.105 18 F CA 1.443 59.482 58.000 0.064 0.000 1.239 18 F CB -0.375 38.633 39.000 0.013 0.000 0.991 18 F HN -0.013 nan 8.300 nan 0.000 0.474 19 L N -0.942 120.232 121.223 -0.081 0.000 2.093 19 L HA -0.202 4.138 4.340 0.000 0.000 0.208 19 L C 2.290 179.090 176.870 -0.116 0.000 1.085 19 L CA 1.583 56.303 54.840 -0.200 0.000 0.755 19 L CB -1.159 40.757 42.059 -0.238 0.000 0.904 19 L HN 0.110 nan 8.230 nan 0.000 0.435 20 T N -0.102 114.394 114.554 -0.097 0.000 2.652 20 T HA -0.160 4.190 4.350 0.000 0.000 0.267 20 T C 1.483 176.050 174.700 -0.221 0.000 1.039 20 T CA 1.627 63.597 62.100 -0.216 0.000 1.153 20 T CB -0.244 68.359 68.868 -0.442 0.000 0.863 20 T HN 0.122 nan 8.240 nan 0.000 0.428 21 F N 0.557 120.515 119.950 0.013 0.000 2.569 21 F HA 0.347 4.874 4.527 0.000 0.000 0.295 21 F C 2.416 178.182 175.800 -0.057 0.000 1.115 21 F CA -0.053 57.947 58.000 0.001 0.000 1.450 21 F CB -0.506 38.517 39.000 0.039 0.000 1.107 21 F HN 0.218 nan 8.300 nan 0.000 0.563 22 G N -1.316 107.485 108.800 0.000 0.000 2.833 22 G HA2 0.168 4.128 3.960 0.000 0.000 0.210 22 G HA3 0.168 4.128 3.960 0.000 0.000 0.210 22 G C 1.148 175.954 174.900 -0.157 0.000 1.139 22 G CA 0.495 45.503 45.100 -0.154 0.000 0.771 22 G HN 0.282 nan 8.290 nan 0.000 0.535 23 L N -0.612 120.534 121.223 -0.129 0.000 2.769 23 L HA 0.640 4.980 4.340 0.000 0.000 0.175 23 L C 2.682 179.525 176.870 -0.045 0.000 1.099 23 L CA 1.346 56.128 54.840 -0.096 0.000 0.876 23 L CB -0.647 41.337 42.059 -0.124 0.000 1.498 23 L HN 0.014 nan 8.230 nan 0.000 0.499 24 A N 0.689 123.485 122.820 -0.041 0.000 1.849 24 A HA -0.190 4.130 4.320 0.000 0.000 0.217 24 A C 2.171 179.755 177.584 0.000 0.000 1.202 24 A CA 2.522 54.548 52.037 -0.017 0.000 0.629 24 A CB -1.288 17.700 19.000 -0.020 0.000 0.834 24 A HN 0.485 nan 8.150 nan 0.000 0.447 25 L N -0.698 120.534 121.223 0.015 0.000 2.083 25 L HA -0.133 4.207 4.340 0.000 0.000 0.209 25 L C -0.426 176.476 176.870 0.052 0.000 1.083 25 L CA 1.509 56.381 54.840 0.053 0.000 0.752 25 L CB -1.551 40.580 42.059 0.119 0.000 0.899 25 L HN 0.263 nan 8.230 nan 0.000 0.433 26 P HA -0.104 nan 4.420 nan 0.000 0.218 26 P C 1.772 179.087 177.300 0.025 0.000 1.149 26 P CA 1.207 64.327 63.100 0.033 0.000 0.817 26 P CB 0.149 31.858 31.700 0.015 0.000 0.785 27 S N -0.849 114.860 115.700 0.015 0.000 2.355 27 S HA -0.104 4.366 4.470 0.000 0.000 0.222 27 S C 1.969 176.582 174.600 0.021 0.000 1.031 27 S CA 1.132 59.340 58.200 0.013 0.000 0.993 27 S CB -1.175 62.027 63.200 0.003 0.000 0.859 27 S HN -0.041 nan 8.310 nan 0.000 0.453 28 V N 2.042 121.971 119.914 0.024 0.000 2.392 28 V HA -0.228 3.892 4.120 0.000 0.000 0.249 28 V C 2.559 178.681 176.094 0.046 0.000 1.059 28 V CA 1.715 64.031 62.300 0.028 0.000 1.051 28 V CB -1.175 30.664 31.823 0.027 0.000 0.658 28 V HN 0.538 nan 8.190 nan 0.000 0.455 29 A N -0.318 122.535 122.820 0.055 0.000 1.873 29 A HA -0.087 4.233 4.320 0.000 0.000 0.215 29 A C 2.203 179.835 177.584 0.079 0.000 1.186 29 A CA 1.484 53.566 52.037 0.075 0.000 0.616 29 A CB -0.447 18.593 19.000 0.068 0.000 0.823 29 A HN 0.472 nan 8.150 nan 0.000 0.442 30 L N -0.705 120.552 121.223 0.056 0.000 2.017 30 L HA -0.257 4.083 4.340 0.000 0.000 0.208 30 L C 2.704 179.612 176.870 0.062 0.000 1.073 30 L CA 1.442 56.314 54.840 0.054 0.000 0.745 30 L CB -0.820 41.260 42.059 0.034 0.000 0.894 30 L HN 0.476 nan 8.230 nan 0.000 0.432 31 C N -0.703 118.624 119.300 0.045 0.000 2.432 31 C HA -0.127 4.333 4.460 0.000 0.000 0.280 31 C C 2.901 177.924 174.990 0.055 0.000 1.353 31 C CA 1.173 60.210 59.018 0.032 0.000 1.766 31 C CB -0.818 26.927 27.740 0.009 0.000 1.924 31 C HN 0.524 nan 8.230 nan 0.000 0.509 32 T N 0.906 115.511 114.554 0.085 0.000 2.904 32 T HA -0.099 4.251 4.350 0.000 0.000 0.267 32 T C 1.670 176.537 174.700 0.279 0.000 1.059 32 T CA 0.904 63.080 62.100 0.127 0.000 1.137 32 T CB -0.219 68.731 68.868 0.137 0.000 0.879 32 T HN 0.373 nan 8.240 nan 0.000 0.467 33 L N 1.919 123.289 121.223 0.245 0.000 2.005 33 L HA -0.003 4.337 4.340 0.000 0.000 0.207 33 L C 2.276 179.298 176.870 0.253 0.000 1.072 33 L CA 1.609 56.604 54.840 0.258 0.000 0.744 33 L CB -0.674 41.460 42.059 0.125 0.000 0.895 33 L HN 0.153 nan 8.230 nan 0.000 0.433 34 N N -1.137 117.664 118.700 0.168 0.000 2.061 34 N HA -0.255 4.485 4.740 0.000 0.000 0.193 34 N C 1.974 177.589 175.510 0.175 0.000 1.030 34 N CA 1.818 54.962 53.050 0.157 0.000 0.856 34 N CB -0.436 38.073 38.487 0.038 0.000 1.023 34 N HN 0.333 nan 8.380 nan 0.000 0.424 35 S N -1.363 114.398 115.700 0.101 0.000 2.537 35 S HA -0.072 4.398 4.470 0.000 0.000 0.240 35 S C 1.185 175.873 174.600 0.146 0.000 0.981 35 S CA 0.494 58.728 58.200 0.057 0.000 0.948 35 S CB -0.494 62.692 63.200 -0.024 0.000 0.759 35 S HN 0.514 nan 8.310 nan 0.000 0.531 36 W N 0.531 121.866 121.300 0.058 0.000 2.683 36 W HA 0.321 4.981 4.660 0.000 0.000 0.267 36 W C -0.181 176.381 176.519 0.071 0.000 1.243 36 W CA 0.073 57.447 57.345 0.049 0.000 1.380 36 W CB 0.028 29.507 29.460 0.031 0.000 1.063 36 W HN 0.161 nan 8.180 nan 0.000 0.599 37 L N 1.122 122.567 121.223 0.369 0.000 2.990 37 L HA 0.198 4.538 4.340 0.000 0.000 0.231 37 L C -0.230 176.742 176.870 0.169 0.000 1.341 37 L CA 0.443 55.410 54.840 0.211 0.000 1.208 37 L CB -1.461 40.677 42.059 0.132 0.000 1.571 37 L HN 0.014 nan 8.230 nan 0.000 0.453 38 H N -2.439 116.692 119.070 0.102 0.000 1.829 38 H HA 0.094 4.650 4.556 0.000 0.000 0.124 38 H C 0.882 176.250 175.328 0.066 0.000 1.194 38 H CA 0.059 56.149 56.048 0.071 0.000 0.992 38 H CB 0.277 30.074 29.762 0.058 0.000 0.533 38 H HN 0.067 nan 8.280 nan 0.000 0.242 39 S N 1.682 117.512 115.700 0.217 0.000 4.117 39 S HA 0.165 4.635 4.470 0.000 0.000 0.191 39 S C 1.370 176.013 174.600 0.070 0.000 1.308 39 S CA 0.477 58.740 58.200 0.105 0.000 0.906 39 S CB -0.368 62.849 63.200 0.027 0.000 1.565 39 S HN 0.575 nan 8.310 nan 0.000 0.439 40 G N 0.471 109.331 108.800 0.100 0.000 2.437 40 G HA2 0.149 4.109 3.960 0.000 0.000 0.212 40 G HA3 0.149 4.109 3.960 0.000 0.000 0.212 40 G C 0.315 175.266 174.900 0.085 0.000 1.174 40 G CA 0.125 45.276 45.100 0.085 0.000 0.811 40 G HN 0.650 nan 8.290 nan 0.000 0.537 41 H N -1.961 117.133 119.070 0.040 0.000 2.877 41 H HA 0.243 4.799 4.556 0.000 0.000 0.246 41 H C -1.291 174.052 175.328 0.024 0.000 1.344 41 H CA -1.165 54.899 56.048 0.026 0.000 1.438 41 H CB 0.859 30.632 29.762 0.018 0.000 1.827 41 H HN 0.336 nan 8.280 nan 0.000 0.459 42 R N 1.727 122.271 120.500 0.074 0.000 2.494 42 R HA 0.448 4.788 4.340 0.000 0.000 0.305 42 R C -0.950 175.264 176.300 -0.144 0.000 0.959 42 R CA -1.040 55.045 56.100 -0.024 0.000 0.864 42 R CB 2.253 32.567 30.300 0.024 0.000 1.159 42 R HN 0.303 nan 8.270 nan 0.000 0.446 43 E N 3.171 123.322 120.200 -0.081 0.000 2.290 43 E HA 0.035 4.385 4.350 0.000 0.000 0.277 43 E C -0.258 176.295 176.600 -0.079 0.000 1.035 43 E CA -0.533 55.809 56.400 -0.097 0.000 0.873 43 E CB 0.720 30.387 29.700 -0.056 0.000 1.029 43 E HN 0.543 nan 8.360 nan 0.000 0.419 44 R N 3.959 124.389 120.500 -0.117 0.000 2.583 44 R HA 0.108 4.448 4.340 0.000 0.000 0.274 44 R C -1.905 174.394 176.300 -0.003 0.000 0.998 44 R CA -1.018 55.033 56.100 -0.081 0.000 1.081 44 R CB -0.629 29.541 30.300 -0.217 0.000 0.940 44 R HN 0.244 nan 8.270 nan 0.000 0.413 45 P HA 0.042 nan 4.420 nan 0.000 0.269 45 P C -0.788 176.642 177.300 0.216 0.000 1.209 45 P CA -0.086 63.099 63.100 0.141 0.000 0.776 45 P CB 0.711 32.510 31.700 0.164 0.000 0.876 46 A N 2.687 125.609 122.820 0.169 0.000 2.477 46 A HA 0.208 4.528 4.320 0.000 0.000 0.246 46 A C -0.297 177.439 177.584 0.253 0.000 1.078 46 A CA -0.216 51.939 52.037 0.196 0.000 0.770 46 A CB -0.612 18.453 19.000 0.108 0.000 1.011 46 A HN 0.540 nan 8.150 nan 0.000 0.494 47 F N 3.643 123.708 119.950 0.192 0.000 2.471 47 F HA 0.526 5.053 4.527 0.000 0.000 0.365 47 F C -0.272 175.501 175.800 -0.045 0.000 1.095 47 F CA -0.509 57.530 58.000 0.065 0.000 1.174 47 F CB 0.097 39.116 39.000 0.031 0.000 1.105 47 F HN 0.385 nan 8.300 nan 0.000 0.535 48 I N 8.549 128.619 120.570 -0.834 0.000 2.436 48 I HA 0.277 4.447 4.170 0.000 0.000 0.289 48 I C -2.165 173.191 176.117 -1.269 0.000 1.010 48 I CA -2.141 58.608 61.300 -0.919 0.000 1.098 48 I CB 2.052 39.520 38.000 -0.886 0.000 1.266 48 I HN 0.429 nan 8.210 nan 0.000 0.434 49 P HA 0.061 nan 4.420 nan 0.000 0.232 49 P C -0.910 175.998 177.300 -0.655 0.000 1.738 49 P CA -0.056 62.551 63.100 -0.822 0.000 0.948 49 P CB -0.638 30.792 31.700 -0.450 0.000 1.943 50 Y N 0.410 120.411 120.300 -0.500 0.000 2.597 50 Y HA -0.056 4.494 4.550 0.000 0.000 0.336 50 Y C 2.201 177.820 175.900 -0.469 0.000 1.216 50 Y CA 0.582 58.441 58.100 -0.403 0.000 1.463 50 Y CB 0.155 38.325 38.460 -0.484 0.000 1.303 50 Y HN 0.351 nan 8.280 nan 0.000 0.576 51 H N 1.689 120.825 119.070 0.109 0.000 2.529 51 H HA -0.076 4.480 4.556 0.000 0.000 0.277 51 H C 1.495 176.870 175.328 0.078 0.000 0.999 51 H CA 1.353 57.445 56.048 0.073 0.000 1.256 51 H CB 0.182 30.000 29.762 0.093 0.000 1.402 51 H HN 0.783 nan 8.280 nan 0.000 0.566 52 H N -0.855 118.290 119.070 0.126 0.000 2.533 52 H HA 0.253 4.809 4.556 0.000 0.000 0.271 52 H C 0.388 175.739 175.328 0.040 0.000 1.000 52 H CA 0.003 56.088 56.048 0.063 0.000 1.149 52 H CB 0.018 29.793 29.762 0.021 0.000 1.375 52 H HN 0.147 nan 8.280 nan 0.000 0.582 53 L N -0.037 121.056 121.223 -0.216 0.000 2.257 53 L HA 0.396 4.736 4.340 0.000 0.000 0.257 53 L C 0.330 177.176 176.870 -0.041 0.000 1.033 53 L CA -1.654 53.106 54.840 -0.135 0.000 0.835 53 L CB 1.362 43.298 42.059 -0.205 0.000 1.398 53 L HN -0.082 nan 8.230 nan 0.000 0.429 54 R N 0.856 121.365 120.500 0.015 0.000 3.225 54 R HA -0.147 4.193 4.340 0.000 0.000 0.245 54 R C -0.560 175.759 176.300 0.031 0.000 0.928 54 R CA 0.303 56.431 56.100 0.047 0.000 0.632 54 R CB -1.962 28.366 30.300 0.047 0.000 1.038 54 R HN 0.272 nan 8.270 nan 0.000 0.461 55 I N 0.260 120.853 120.570 0.038 0.000 2.752 55 I HA 0.015 4.185 4.170 0.000 0.000 0.287 55 I C 0.907 176.999 176.117 -0.042 0.000 1.188 55 I CA 0.404 61.711 61.300 0.011 0.000 1.427 55 I CB 0.792 38.807 38.000 0.025 0.000 1.365 55 I HN 0.157 nan 8.210 nan 0.000 0.585 56 R N 2.782 123.236 120.500 -0.077 0.000 2.818 56 R HA 0.160 4.500 4.340 0.000 0.000 0.258 56 R C 0.708 176.925 176.300 -0.139 0.000 1.797 56 R CA -0.141 55.863 56.100 -0.161 0.000 1.532 56 R CB 0.512 30.733 30.300 -0.130 0.000 1.413 56 R HN 0.775 nan 8.270 nan 0.000 0.622 57 T N -2.514 111.952 114.554 -0.146 0.000 3.054 57 T HA 0.199 4.549 4.350 0.000 0.000 0.259 57 T C 0.549 175.170 174.700 -0.132 0.000 1.092 57 T CA 0.300 62.336 62.100 -0.106 0.000 1.121 57 T CB 0.429 69.251 68.868 -0.076 0.000 0.912 57 T HN 0.206 nan 8.240 nan 0.000 0.489 58 K N 1.675 121.951 120.400 -0.208 0.000 2.561 58 K HA 0.441 4.761 4.320 0.000 0.000 0.254 58 K C -3.150 173.243 176.600 -0.344 0.000 0.942 58 K CA -1.749 54.412 56.287 -0.209 0.000 0.818 58 K CB 1.870 34.275 32.500 -0.160 0.000 1.306 58 K HN -0.105 nan 8.250 nan 0.000 0.435 59 P HA 0.080 nan 4.420 nan 0.000 0.268 59 P C -0.631 176.433 177.300 -0.393 0.000 1.205 59 P CA -0.062 62.835 63.100 -0.339 0.000 0.771 59 P CB 0.189 31.777 31.700 -0.186 0.000 0.858 60 F N 0.906 120.616 119.950 -0.401 0.000 2.602 60 F HA -0.040 4.487 4.527 0.000 0.000 0.367 60 F C 1.964 177.362 175.800 -0.670 0.000 1.126 60 F CA 0.448 57.987 58.000 -0.770 0.000 1.321 60 F CB -0.168 38.017 39.000 -1.358 0.000 1.094 60 F HN 0.289 nan 8.300 nan 0.000 0.594 61 S N 1.797 117.334 115.700 -0.271 0.000 2.954 61 S HA 0.138 4.608 4.470 0.000 0.000 0.234 61 S C -0.832 173.918 174.600 0.250 0.000 0.978 61 S CA -0.479 57.753 58.200 0.053 0.000 1.045 61 S CB -1.331 62.007 63.200 0.229 0.000 0.807 61 S HN 0.604 nan 8.310 nan 0.000 0.508 62 W N -2.575 118.818 121.300 0.155 0.000 3.213 62 W HA 0.706 5.366 4.660 0.000 0.000 0.318 62 W C 0.417 176.965 176.519 0.049 0.000 1.248 62 W CA -0.564 56.830 57.345 0.082 0.000 1.187 62 W CB 0.286 29.787 29.460 0.068 0.000 1.403 62 W HN 0.459 nan 8.180 nan 0.000 0.556 63 G N 2.288 111.211 108.800 0.205 0.000 2.583 63 G HA2 -0.386 3.574 3.960 0.000 0.000 0.292 63 G HA3 -0.386 3.574 3.960 0.000 0.000 0.292 63 G C 0.531 175.450 174.900 0.031 0.000 1.203 63 G CA 1.293 46.449 45.100 0.092 0.000 0.987 63 G HN 1.359 nan 8.290 nan 0.000 0.554 64 D N 1.856 122.272 120.400 0.026 0.000 2.328 64 D HA 0.341 4.981 4.640 0.000 0.000 0.221 64 D C 1.737 178.039 176.300 0.004 0.000 1.072 64 D CA 1.068 55.083 54.000 0.026 0.000 0.850 64 D CB -0.477 40.359 40.800 0.060 0.000 0.922 64 D HN 2.218 nan 8.370 nan 0.000 0.516 65 G N 1.257 110.028 108.800 -0.048 0.000 2.168 65 G HA2 -0.381 3.579 3.960 0.000 0.000 0.257 65 G HA3 -0.381 3.579 3.960 0.000 0.000 0.257 65 G C 0.750 175.649 174.900 -0.003 0.000 0.997 65 G CA 0.612 45.657 45.100 -0.092 0.000 0.708 65 G HN 0.524 nan 8.290 nan 0.000 0.520 66 N N -0.867 117.869 118.700 0.059 0.000 2.118 66 N HA 0.183 4.923 4.740 0.000 0.000 0.226 66 N C -0.064 175.383 175.510 -0.106 0.000 1.305 66 N CA -0.096 52.954 53.050 0.001 0.000 0.890 66 N CB 0.550 38.974 38.487 -0.106 0.000 1.118 66 N HN 0.511 nan 8.380 nan 0.000 0.511 67 H N -0.419 118.632 119.070 -0.030 0.000 2.505 67 H HA 0.305 4.861 4.556 0.000 0.000 0.338 67 H C 0.060 175.311 175.328 -0.128 0.000 1.057 67 H CA -0.630 55.321 56.048 -0.162 0.000 1.202 67 H CB 1.224 30.836 29.762 -0.249 0.000 1.466 67 H HN 0.039 nan 8.280 nan 0.000 0.499 68 T N -0.256 114.290 114.554 -0.014 0.000 2.855 68 T HA -0.061 4.289 4.350 0.000 0.000 0.314 68 T C 1.416 176.258 174.700 0.236 0.000 1.077 68 T CA -0.392 61.631 62.100 -0.129 0.000 1.095 68 T CB 0.478 69.394 68.868 0.081 0.000 0.987 68 T HN 0.492 nan 8.240 nan 0.000 0.546 69 F N 0.715 120.751 119.950 0.143 0.000 2.087 69 F HA 0.003 4.530 4.527 0.000 0.000 0.299 69 F C 1.205 176.936 175.800 -0.115 0.000 1.100 69 F CA 1.490 59.441 58.000 -0.083 0.000 1.226 69 F CB -0.170 38.663 39.000 -0.277 0.000 0.983 69 F HN 0.561 nan 8.300 nan 0.000 0.479 70 F N -0.842 119.220 119.950 0.186 0.000 2.848 70 F HA 0.181 4.708 4.527 0.000 0.000 0.321 70 F C 0.005 175.874 175.800 0.114 0.000 1.281 70 F CA -0.662 57.403 58.000 0.108 0.000 1.209 70 F CB -0.974 38.094 39.000 0.113 0.000 1.152 70 F HN -0.176 nan 8.300 nan 0.000 0.521 71 H N 1.495 120.662 119.070 0.161 0.000 3.046 71 H HA 0.086 4.642 4.556 0.000 0.000 0.303 71 H C 0.037 175.446 175.328 0.134 0.000 1.002 71 H CA 0.319 56.463 56.048 0.160 0.000 1.460 71 H CB 0.357 30.238 29.762 0.197 0.000 1.493 71 H HN 0.181 nan 8.280 nan 0.000 0.559 72 N N 6.437 124.938 118.700 -0.331 0.000 2.558 72 N HA 0.205 4.945 4.740 0.000 0.000 0.242 72 N C -2.187 173.103 175.510 -0.366 0.000 0.979 72 N CA -2.556 50.365 53.050 -0.214 0.000 0.931 72 N CB 1.501 39.959 38.487 -0.048 0.000 1.122 72 N HN 0.396 nan 8.380 nan 0.000 0.508 73 P HA -0.165 nan 4.420 nan 0.000 0.217 73 P C 1.207 178.524 177.300 0.029 0.000 1.148 73 P CA 1.129 64.193 63.100 -0.061 0.000 0.834 73 P CB 0.350 32.091 31.700 0.069 0.000 0.783 74 R N -0.057 120.435 120.500 -0.014 0.000 2.115 74 R HA -0.071 4.269 4.340 0.000 0.000 0.230 74 R C 1.424 177.712 176.300 -0.019 0.000 1.111 74 R CA 1.771 57.850 56.100 -0.034 0.000 0.976 74 R CB -0.130 30.145 30.300 -0.043 0.000 0.870 74 R HN 0.204 nan 8.270 nan 0.000 0.445 75 V N -4.052 115.898 119.914 0.060 0.000 3.548 75 V HA 0.295 4.415 4.120 0.000 0.000 0.279 75 V C -0.458 175.800 176.094 0.273 0.000 1.446 75 V CA -0.329 62.061 62.300 0.150 0.000 1.023 75 V CB 0.234 32.099 31.823 0.070 0.000 0.820 75 V HN 0.075 nan 8.190 nan 0.000 0.438 76 N N 3.569 122.367 118.700 0.163 0.000 2.476 76 N HA 0.525 5.265 4.740 0.000 0.000 0.257 76 N C -2.984 172.557 175.510 0.050 0.000 0.970 76 N CA -1.342 51.765 53.050 0.094 0.000 0.938 76 N CB 2.152 40.660 38.487 0.035 0.000 1.144 76 N HN 0.297 nan 8.380 nan 0.000 0.500 77 P HA 0.148 nan 4.420 nan 0.000 0.277 77 P C -0.584 176.582 177.300 -0.223 0.000 1.240 77 P CA -0.532 62.200 63.100 -0.613 0.000 0.798 77 P CB 1.154 32.225 31.700 -1.049 0.000 0.979 78 L N 3.926 124.981 121.223 -0.280 0.000 2.490 78 L HA 0.287 4.627 4.340 0.000 0.000 0.245 78 L C -1.162 175.608 176.870 -0.166 0.000 1.185 78 L CA -1.981 52.730 54.840 -0.215 0.000 0.813 78 L CB -0.881 41.013 42.059 -0.274 0.000 1.233 78 L HN 0.279 nan 8.230 nan 0.000 0.489 79 P HA -0.088 nan 4.420 nan 0.000 0.221 79 P C 0.585 177.930 177.300 0.074 0.000 1.145 79 P CA 1.129 64.242 63.100 0.021 0.000 0.795 79 P CB 0.030 31.722 31.700 -0.013 0.000 0.775 80 T N -4.313 110.180 114.554 -0.101 0.000 3.223 80 T HA 0.550 4.900 4.350 0.000 0.000 0.259 80 T C 0.770 175.180 174.700 -0.483 0.000 1.015 80 T CA -0.090 61.931 62.100 -0.132 0.000 0.908 80 T CB -0.580 68.227 68.868 -0.102 0.000 1.054 80 T HN 0.274 nan 8.240 nan 0.000 0.567 81 G N 0.815 108.835 108.800 -1.300 0.000 2.661 81 G HA2 -0.086 3.874 3.960 0.000 0.000 0.685 81 G HA3 -0.086 3.874 3.960 0.000 0.000 0.685 81 G C -0.855 173.482 174.900 -0.938 0.000 1.298 81 G CA -1.202 42.705 45.100 -1.988 0.000 0.855 81 G HN 0.334 nan 8.290 nan 0.000 0.560 82 Y N 0.979 120.955 120.300 -0.540 0.000 2.683 82 Y HA 0.198 4.748 4.550 0.000 0.000 0.340 82 Y C 2.136 177.958 175.900 -0.130 0.000 1.245 82 Y CA 1.100 59.071 58.100 -0.215 0.000 1.485 82 Y CB 0.538 38.929 38.460 -0.116 0.000 1.328 82 Y HN 0.678 nan 8.280 nan 0.000 0.603 83 E N 1.486 121.768 120.200 0.138 0.000 2.204 83 E HA -0.092 4.258 4.350 0.000 0.000 0.194 83 E C 0.104 176.753 176.600 0.082 0.000 0.989 83 E CA 1.105 57.568 56.400 0.105 0.000 0.824 83 E CB 0.245 30.057 29.700 0.186 0.000 0.756 83 E HN 0.529 nan 8.360 nan 0.000 0.477 84 K N 0.000 120.455 120.400 0.091 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.314 56.287 0.045 0.000 0.838 84 K CB 0.000 32.521 32.500 0.034 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543