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 1ocr_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 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.004 0.000 0.836 1 A CB 0.000 19.002 19.000 0.004 0.000 0.831 2 S N -1.984 113.719 115.700 0.005 0.000 3.576 2 S HA 0.954 5.424 4.470 0.000 0.000 0.321 2 S C -1.149 173.454 174.600 0.005 0.000 1.174 2 S CA 0.886 59.089 58.200 0.005 0.000 1.102 2 S CB 0.800 64.002 63.200 0.005 0.000 1.467 2 S HN 2.744 nan 8.310 nan 0.000 0.701 3 A N -0.263 122.560 122.820 0.005 0.000 2.590 3 A HA 0.828 5.148 4.320 0.000 0.000 0.294 3 A C -1.223 176.364 177.584 0.006 0.000 1.046 3 A CA 0.069 52.110 52.037 0.005 0.000 0.684 3 A CB 0.505 19.509 19.000 0.007 0.000 1.279 3 A HN 2.155 nan 8.150 nan 0.000 0.415 4 A N 1.504 124.327 122.820 0.006 0.000 1.546 4 A HA 0.506 4.826 4.320 0.000 0.000 0.249 4 A C -0.677 176.913 177.584 0.009 0.000 1.020 4 A CA 0.094 52.135 52.037 0.006 0.000 0.846 4 A CB -0.571 18.433 19.000 0.006 0.000 0.982 4 A HN 1.428 nan 8.150 nan 0.000 0.341 5 K N 1.991 122.398 120.400 0.011 0.000 2.965 5 K HA 0.561 4.881 4.320 0.000 0.000 0.216 5 K C 0.933 177.548 176.600 0.026 0.000 1.164 5 K CA -0.069 56.230 56.287 0.020 0.000 1.153 5 K CB 0.479 32.994 32.500 0.024 0.000 1.045 5 K HN 2.117 nan 8.250 nan 0.000 0.460 6 G N 1.418 110.229 108.800 0.018 0.000 2.562 6 G HA2 -0.323 3.637 3.960 0.000 0.000 0.250 6 G HA3 -0.323 3.637 3.960 0.000 0.000 0.250 6 G C -1.000 173.913 174.900 0.021 0.000 1.269 6 G CA 0.208 45.318 45.100 0.017 0.000 0.919 6 G HN 0.542 nan 8.290 nan 0.000 0.574 7 D N -1.771 118.647 120.400 0.030 0.000 2.506 7 D HA 0.610 5.250 4.640 0.000 0.000 0.254 7 D C -0.082 176.280 176.300 0.104 0.000 1.089 7 D CA 0.015 54.049 54.000 0.058 0.000 1.050 7 D CB 0.615 41.468 40.800 0.088 0.000 1.221 7 D HN 0.982 nan 8.370 nan 0.000 0.589 8 H N -1.158 117.855 119.070 -0.094 0.000 3.359 8 H HA 0.055 4.611 4.556 0.000 0.000 0.377 8 H C -0.173 175.038 175.328 -0.194 0.000 1.264 8 H CA 0.681 56.641 56.048 -0.146 0.000 1.271 8 H CB -0.971 28.682 29.762 -0.181 0.000 1.531 8 H HN 0.449 nan 8.280 nan 0.000 0.437 9 G N 0.907 109.535 108.800 -0.287 0.000 4.683 9 G HA2 0.578 4.538 3.960 0.000 0.000 0.273 9 G HA3 0.578 4.538 3.960 0.000 0.000 0.273 9 G C 0.247 174.894 174.900 -0.422 0.000 1.065 9 G CA 0.256 45.134 45.100 -0.370 0.000 0.837 9 G HN 0.825 nan 8.290 nan 0.000 0.526 10 G N -0.050 108.464 108.800 -0.475 0.000 2.596 10 G HA2 0.611 4.571 3.960 0.000 0.000 0.296 10 G HA3 0.611 4.571 3.960 0.000 0.000 0.296 10 G C -0.204 174.576 174.900 -0.200 0.000 1.513 10 G CA 0.579 45.579 45.100 -0.166 0.000 0.851 10 G HN 1.799 nan 8.290 nan 0.000 0.548 11 T N -2.278 112.358 114.554 0.138 0.000 0.877 11 T HA 0.402 4.752 4.350 0.000 0.000 0.737 11 T C 0.825 175.582 174.700 0.094 0.000 0.986 11 T CA 1.100 63.268 62.100 0.112 0.000 3.897 11 T CB -1.450 67.437 68.868 0.032 0.000 2.204 11 T HN 3.119 nan 8.240 nan 0.000 0.386 12 G N 1.925 110.841 108.800 0.193 0.000 3.088 12 G HA2 0.540 4.500 3.960 0.000 0.000 0.620 12 G HA3 0.540 4.500 3.960 0.000 0.000 0.620 12 G C 0.561 175.604 174.900 0.239 0.000 1.375 12 G CA 0.488 45.686 45.100 0.163 0.000 1.016 12 G HN 2.040 nan 8.290 nan 0.000 0.590 13 A N 2.240 125.178 122.820 0.196 0.000 2.024 13 A HA -0.041 4.279 4.320 0.000 0.000 0.220 13 A C 2.302 180.006 177.584 0.200 0.000 1.164 13 A CA 2.380 54.543 52.037 0.210 0.000 0.643 13 A CB -0.218 18.860 19.000 0.130 0.000 0.806 13 A HN 1.226 nan 8.150 nan 0.000 0.451 14 R N -0.669 119.920 120.500 0.148 0.000 2.092 14 R HA -0.090 4.250 4.340 0.000 0.000 0.231 14 R C 2.025 178.410 176.300 0.141 0.000 1.119 14 R CA 2.136 58.317 56.100 0.135 0.000 0.970 14 R CB -0.758 29.592 30.300 0.083 0.000 0.864 14 R HN 0.409 nan 8.270 nan 0.000 0.440 15 T N -0.519 114.083 114.554 0.079 0.000 2.746 15 T HA -0.143 4.207 4.350 0.000 0.000 0.267 15 T C 1.018 175.668 174.700 -0.083 0.000 1.039 15 T CA 1.619 63.695 62.100 -0.040 0.000 1.142 15 T CB -0.289 68.479 68.868 -0.168 0.000 0.866 15 T HN 0.443 nan 8.240 nan 0.000 0.444 16 W N 1.368 122.720 121.300 0.087 0.000 2.595 16 W HA 0.168 4.828 4.660 -0.000 0.000 0.257 16 W C 2.615 179.151 176.519 0.028 0.000 1.267 16 W CA -0.170 57.204 57.345 0.048 0.000 1.300 16 W CB -0.056 29.407 29.460 0.005 0.000 1.120 16 W HN 0.035 nan 8.180 nan 0.000 0.618 17 R N -0.283 120.354 120.500 0.227 0.000 2.080 17 R HA -0.103 4.237 4.340 0.000 0.000 0.222 17 R C 2.020 178.429 176.300 0.181 0.000 1.107 17 R CA 1.054 57.243 56.100 0.148 0.000 0.980 17 R CB -0.945 29.489 30.300 0.224 0.000 0.879 17 R HN 0.238 nan 8.270 nan 0.000 0.439 18 F N 1.621 121.614 119.950 0.072 0.000 2.095 18 F HA -0.184 4.343 4.527 0.000 0.000 0.298 18 F C 1.995 177.805 175.800 0.017 0.000 1.104 18 F CA 1.517 59.554 58.000 0.063 0.000 1.232 18 F CB -0.240 38.767 39.000 0.010 0.000 0.987 18 F HN -0.050 nan 8.300 nan 0.000 0.475 19 L N -0.854 120.413 121.223 0.074 0.000 2.093 19 L HA -0.200 4.140 4.340 0.000 0.000 0.208 19 L C 2.322 179.156 176.870 -0.060 0.000 1.085 19 L CA 1.574 56.386 54.840 -0.046 0.000 0.755 19 L CB -1.183 40.806 42.059 -0.116 0.000 0.904 19 L HN 0.138 nan 8.230 nan 0.000 0.435 20 T N -0.132 114.381 114.554 -0.068 0.000 2.674 20 T HA -0.152 4.198 4.350 0.000 0.000 0.265 20 T C 1.507 176.070 174.700 -0.228 0.000 1.039 20 T CA 1.623 63.604 62.100 -0.197 0.000 1.150 20 T CB -0.235 68.387 68.868 -0.409 0.000 0.864 20 T HN 0.118 nan 8.240 nan 0.000 0.427 21 F N 0.589 120.510 119.950 -0.048 0.000 2.569 21 F HA 0.335 4.862 4.527 0.000 0.000 0.295 21 F C 2.452 178.157 175.800 -0.158 0.000 1.115 21 F CA 0.019 57.969 58.000 -0.082 0.000 1.450 21 F CB -0.570 38.389 39.000 -0.068 0.000 1.107 21 F HN 0.213 nan 8.300 nan 0.000 0.563 22 G N -1.202 107.532 108.800 -0.111 0.000 2.796 22 G HA2 0.137 4.097 3.960 0.000 0.000 0.210 22 G HA3 0.137 4.097 3.960 0.000 0.000 0.210 22 G C 1.207 176.012 174.900 -0.159 0.000 1.146 22 G CA 0.616 45.567 45.100 -0.248 0.000 0.779 22 G HN 0.309 nan 8.290 nan 0.000 0.535 23 L N -0.888 120.271 121.223 -0.106 0.000 2.678 23 L HA 0.631 4.971 4.340 0.000 0.000 0.187 23 L C 2.643 179.495 176.870 -0.029 0.000 1.073 23 L CA 1.355 56.159 54.840 -0.060 0.000 0.883 23 L CB -0.587 41.440 42.059 -0.053 0.000 1.501 23 L HN 0.012 nan 8.230 nan 0.000 0.488 24 A N 0.722 123.528 122.820 -0.024 0.000 1.841 24 A HA -0.157 4.163 4.320 0.000 0.000 0.216 24 A C 2.154 179.736 177.584 -0.004 0.000 1.199 24 A CA 2.394 54.426 52.037 -0.009 0.000 0.621 24 A CB -1.243 17.752 19.000 -0.009 0.000 0.835 24 A HN 0.465 nan 8.150 nan 0.000 0.445 25 L N -0.565 120.659 121.223 0.003 0.000 2.042 25 L HA -0.151 4.189 4.340 0.000 0.000 0.210 25 L C -0.407 176.479 176.870 0.026 0.000 1.076 25 L CA 1.654 56.513 54.840 0.032 0.000 0.749 25 L CB -1.547 40.568 42.059 0.093 0.000 0.893 25 L HN 0.267 nan 8.230 nan 0.000 0.432 26 P HA -0.106 nan 4.420 nan 0.000 0.218 26 P C 1.771 179.065 177.300 -0.011 0.000 1.149 26 P CA 1.216 64.315 63.100 -0.003 0.000 0.817 26 P CB 0.126 31.815 31.700 -0.018 0.000 0.785 27 S N -0.854 114.840 115.700 -0.010 0.000 2.368 27 S HA -0.108 4.362 4.470 0.000 0.000 0.225 27 S C 1.948 176.543 174.600 -0.009 0.000 1.030 27 S CA 1.162 59.355 58.200 -0.012 0.000 0.999 27 S CB -1.130 62.066 63.200 -0.008 0.000 0.844 27 S HN -0.028 nan 8.310 nan 0.000 0.459 28 V N 1.939 121.854 119.914 0.001 0.000 2.343 28 V HA -0.181 3.939 4.120 0.000 0.000 0.247 28 V C 2.614 178.713 176.094 0.009 0.000 1.051 28 V CA 1.639 63.944 62.300 0.009 0.000 1.036 28 V CB -1.199 30.635 31.823 0.018 0.000 0.654 28 V HN 0.535 nan 8.190 nan 0.000 0.451 29 A N -0.200 122.623 122.820 0.004 0.000 1.902 29 A HA -0.126 4.194 4.320 0.000 0.000 0.217 29 A C 2.227 179.788 177.584 -0.039 0.000 1.181 29 A CA 1.637 53.670 52.037 -0.006 0.000 0.623 29 A CB -0.479 18.514 19.000 -0.011 0.000 0.818 29 A HN 0.483 nan 8.150 nan 0.000 0.443 30 L N -0.819 120.378 121.223 -0.043 0.000 2.017 30 L HA -0.248 4.092 4.340 0.000 0.000 0.208 30 L C 2.706 179.534 176.870 -0.070 0.000 1.073 30 L CA 1.502 56.303 54.840 -0.065 0.000 0.745 30 L CB -0.826 41.202 42.059 -0.053 0.000 0.894 30 L HN 0.473 nan 8.230 nan 0.000 0.432 31 C N -0.722 118.552 119.300 -0.045 0.000 2.419 31 C HA -0.128 4.332 4.460 0.000 0.000 0.281 31 C C 2.901 177.875 174.990 -0.026 0.000 1.336 31 C CA 1.136 60.129 59.018 -0.043 0.000 1.770 31 C CB -0.854 26.872 27.740 -0.022 0.000 1.929 31 C HN 0.532 nan 8.230 nan 0.000 0.509 32 T N 1.044 115.598 114.554 -0.000 0.000 2.812 32 T HA -0.112 4.238 4.350 0.000 0.000 0.264 32 T C 1.725 176.449 174.700 0.039 0.000 1.042 32 T CA 1.077 63.218 62.100 0.068 0.000 1.140 32 T CB -0.276 68.658 68.868 0.111 0.000 0.870 32 T HN 0.503 nan 8.240 nan 0.000 0.445 33 L N 1.672 122.824 121.223 -0.118 0.000 1.994 33 L HA -0.114 4.226 4.340 0.000 0.000 0.208 33 L C 2.300 179.028 176.870 -0.237 0.000 1.071 33 L CA 1.766 56.420 54.840 -0.310 0.000 0.745 33 L CB -0.486 41.407 42.059 -0.277 0.000 0.892 33 L HN 0.170 nan 8.230 nan 0.000 0.431 34 N N -0.617 117.970 118.700 -0.189 0.000 2.025 34 N HA -0.218 4.522 4.740 0.000 0.000 0.194 34 N C 1.703 177.068 175.510 -0.242 0.000 1.044 34 N CA 2.032 54.908 53.050 -0.289 0.000 0.851 34 N CB -0.439 37.870 38.487 -0.297 0.000 1.036 34 N HN 0.313 nan 8.380 nan 0.000 0.422 35 S N -1.098 114.547 115.700 -0.091 0.000 2.571 35 S HA -0.071 4.399 4.470 0.000 0.000 0.245 35 S C 0.634 175.342 174.600 0.180 0.000 0.976 35 S CA 0.733 58.948 58.200 0.025 0.000 0.954 35 S CB -0.456 62.773 63.200 0.048 0.000 0.756 35 S HN 0.699 nan 8.310 nan 0.000 0.535 36 W N -0.475 120.805 121.300 -0.035 0.000 2.661 36 W HA 0.428 5.088 4.660 0.000 0.000 0.288 36 W C 0.050 176.586 176.519 0.028 0.000 1.014 36 W CA -0.374 56.968 57.345 -0.005 0.000 1.396 36 W CB -0.367 29.084 29.460 -0.016 0.000 0.963 36 W HN 0.102 nan 8.180 nan 0.000 0.584 37 L N 1.448 122.761 121.223 0.150 0.000 2.653 37 L HA 0.246 4.586 4.340 0.000 0.000 0.232 37 L C 0.831 177.936 176.870 0.392 0.000 1.169 37 L CA 0.909 55.840 54.840 0.152 0.000 0.951 37 L CB -0.826 41.237 42.059 0.007 0.000 1.181 37 L HN -0.063 nan 8.230 nan 0.000 0.460 38 H N -3.611 115.510 119.070 0.084 0.000 2.276 38 H HA 0.321 4.877 4.556 0.000 0.000 0.199 38 H C 0.811 176.179 175.328 0.067 0.000 0.867 38 H CA -0.375 55.709 56.048 0.061 0.000 0.948 38 H CB 0.358 30.149 29.762 0.048 0.000 1.251 38 H HN -0.086 nan 8.280 nan 0.000 0.388 39 S N 1.656 117.492 115.700 0.227 0.000 2.465 39 S HA 0.374 4.844 4.470 0.000 0.000 0.307 39 S C 0.945 175.580 174.600 0.057 0.000 1.187 39 S CA 0.370 58.645 58.200 0.124 0.000 1.141 39 S CB 0.301 63.558 63.200 0.095 0.000 1.108 39 S HN 0.590 nan 8.310 nan 0.000 0.525 40 G N 2.090 110.909 108.800 0.032 0.000 2.694 40 G HA2 0.324 4.284 3.960 0.000 0.000 0.212 40 G HA3 0.324 4.284 3.960 0.000 0.000 0.212 40 G C -0.761 174.088 174.900 -0.085 0.000 2.030 40 G CA -0.039 45.043 45.100 -0.029 0.000 0.731 40 G HN 0.582 nan 8.290 nan 0.000 0.795 41 H N -0.015 119.070 119.070 0.025 0.000 3.042 41 H HA 0.364 4.920 4.556 0.000 0.000 0.345 41 H C -0.534 174.803 175.328 0.015 0.000 1.052 41 H CA -0.732 55.325 56.048 0.015 0.000 1.311 41 H CB 1.528 31.292 29.762 0.003 0.000 1.810 41 H HN 0.590 nan 8.280 nan 0.000 0.505 42 R N 2.333 122.933 120.500 0.166 0.000 2.347 42 R HA 0.230 4.570 4.340 0.000 0.000 0.304 42 R C -0.472 175.833 176.300 0.009 0.000 1.072 42 R CA -0.648 55.495 56.100 0.073 0.000 0.980 42 R CB 0.924 31.265 30.300 0.068 0.000 0.986 42 R HN 0.275 nan 8.270 nan 0.000 0.448 43 E N 3.801 124.007 120.200 0.010 0.000 2.465 43 E HA -0.065 4.285 4.350 0.000 0.000 0.260 43 E C 0.074 176.656 176.600 -0.031 0.000 0.980 43 E CA 0.112 56.499 56.400 -0.022 0.000 0.927 43 E CB 0.582 30.279 29.700 -0.006 0.000 0.934 43 E HN 0.582 nan 8.360 nan 0.000 0.459 44 R N 3.443 123.893 120.500 -0.082 0.000 2.502 44 R HA 0.127 4.467 4.340 0.000 0.000 0.292 44 R C -2.078 174.228 176.300 0.010 0.000 0.998 44 R CA -1.010 55.046 56.100 -0.073 0.000 1.056 44 R CB -0.521 29.634 30.300 -0.242 0.000 0.939 44 R HN 0.037 nan 8.270 nan 0.000 0.411 45 P HA -0.016 nan 4.420 nan 0.000 0.266 45 P C -0.688 176.761 177.300 0.248 0.000 1.195 45 P CA 0.084 63.285 63.100 0.167 0.000 0.768 45 P CB 0.711 32.522 31.700 0.185 0.000 0.838 46 A N 3.441 126.369 122.820 0.179 0.000 2.520 46 A HA 0.159 4.479 4.320 0.000 0.000 0.245 46 A C -0.211 177.520 177.584 0.245 0.000 1.072 46 A CA -0.113 52.041 52.037 0.195 0.000 0.761 46 A CB -0.713 18.350 19.000 0.105 0.000 1.004 46 A HN 0.543 nan 8.150 nan 0.000 0.499 47 F N 3.736 123.788 119.950 0.170 0.000 2.438 47 F HA 0.549 5.076 4.527 0.000 0.000 0.356 47 F C -0.107 175.662 175.800 -0.051 0.000 1.099 47 F CA -0.709 57.319 58.000 0.048 0.000 1.185 47 F CB 0.521 39.531 39.000 0.017 0.000 1.115 47 F HN 0.517 nan 8.300 nan 0.000 0.526 48 I N 9.182 129.193 120.570 -0.931 0.000 2.512 48 I HA 0.404 4.574 4.170 0.000 0.000 0.287 48 I C -2.362 172.983 176.117 -1.286 0.000 1.069 48 I CA -2.560 58.161 61.300 -0.965 0.000 1.056 48 I CB 2.334 39.895 38.000 -0.733 0.000 1.229 48 I HN 0.422 nan 8.210 nan 0.000 0.429 49 P HA -0.003 nan 4.420 nan 0.000 0.235 49 P C -0.954 175.971 177.300 -0.625 0.000 1.670 49 P CA 0.338 62.973 63.100 -0.775 0.000 1.017 49 P CB -0.746 30.699 31.700 -0.424 0.000 1.945 50 Y N 0.739 120.750 120.300 -0.482 0.000 2.480 50 Y HA -0.009 4.541 4.550 0.000 0.000 0.338 50 Y C 2.321 177.958 175.900 -0.438 0.000 1.220 50 Y CA 0.265 58.139 58.100 -0.377 0.000 1.430 50 Y CB 0.231 38.450 38.460 -0.402 0.000 1.311 50 Y HN 0.301 nan 8.280 nan 0.000 0.575 51 H N 1.255 120.411 119.070 0.142 0.000 2.535 51 H HA -0.064 4.492 4.556 0.000 0.000 0.273 51 H C 1.456 176.832 175.328 0.080 0.000 0.983 51 H CA 1.252 57.351 56.048 0.086 0.000 1.238 51 H CB 0.185 30.007 29.762 0.099 0.000 1.412 51 H HN 0.762 nan 8.280 nan 0.000 0.562 52 H N -0.810 118.338 119.070 0.131 0.000 2.536 52 H HA 0.258 4.814 4.556 0.000 0.000 0.276 52 H C 0.350 175.705 175.328 0.046 0.000 1.019 52 H CA -0.004 56.083 56.048 0.065 0.000 1.159 52 H CB -0.065 29.707 29.762 0.016 0.000 1.373 52 H HN 0.150 nan 8.280 nan 0.000 0.584 53 L N -0.073 121.008 121.223 -0.237 0.000 2.230 53 L HA 0.392 4.732 4.340 0.000 0.000 0.255 53 L C 0.301 177.153 176.870 -0.031 0.000 1.039 53 L CA -1.693 53.058 54.840 -0.148 0.000 0.846 53 L CB 1.298 43.226 42.059 -0.220 0.000 1.419 53 L HN -0.077 nan 8.230 nan 0.000 0.435 54 R N 1.040 121.556 120.500 0.026 0.000 3.109 54 R HA -0.149 4.191 4.340 0.000 0.000 0.241 54 R C -0.680 175.650 176.300 0.049 0.000 0.882 54 R CA 0.321 56.459 56.100 0.064 0.000 0.604 54 R CB -1.922 28.419 30.300 0.068 0.000 1.040 54 R HN 0.251 nan 8.270 nan 0.000 0.480 55 I N 1.128 121.730 120.570 0.053 0.000 2.588 55 I HA 0.069 4.239 4.170 0.000 0.000 0.283 55 I C 0.807 176.908 176.117 -0.026 0.000 1.119 55 I CA 0.411 61.726 61.300 0.025 0.000 1.419 55 I CB 0.733 38.753 38.000 0.033 0.000 1.394 55 I HN 0.208 nan 8.210 nan 0.000 0.562 56 R N 4.380 124.842 120.500 -0.064 0.000 2.797 56 R HA 0.184 4.524 4.340 0.000 0.000 0.274 56 R C 0.564 176.786 176.300 -0.130 0.000 1.652 56 R CA -0.191 55.820 56.100 -0.150 0.000 1.175 56 R CB 1.134 31.356 30.300 -0.129 0.000 1.283 56 R HN 0.751 nan 8.270 nan 0.000 0.513 57 T N -2.108 112.357 114.554 -0.149 0.000 3.014 57 T HA 0.198 4.548 4.350 0.000 0.000 0.250 57 T C 0.564 175.183 174.700 -0.136 0.000 1.060 57 T CA 0.190 62.224 62.100 -0.109 0.000 1.040 57 T CB 0.809 69.630 68.868 -0.078 0.000 0.971 57 T HN 0.320 nan 8.240 nan 0.000 0.497 58 K N 1.798 122.071 120.400 -0.213 0.000 2.561 58 K HA 0.440 4.760 4.320 0.000 0.000 0.254 58 K C -3.149 173.237 176.600 -0.357 0.000 0.942 58 K CA -1.566 54.590 56.287 -0.220 0.000 0.818 58 K CB 1.840 34.236 32.500 -0.172 0.000 1.306 58 K HN -0.100 nan 8.250 nan 0.000 0.435 59 P HA 0.091 nan 4.420 nan 0.000 0.268 59 P C -0.613 176.435 177.300 -0.420 0.000 1.205 59 P CA -0.075 62.811 63.100 -0.356 0.000 0.771 59 P CB 0.202 31.779 31.700 -0.206 0.000 0.858 60 F N 0.876 120.559 119.950 -0.446 0.000 2.602 60 F HA -0.035 4.492 4.527 0.000 0.000 0.367 60 F C 1.876 177.251 175.800 -0.707 0.000 1.126 60 F CA 0.490 57.984 58.000 -0.844 0.000 1.321 60 F CB -0.123 37.996 39.000 -1.468 0.000 1.094 60 F HN 0.277 nan 8.300 nan 0.000 0.594 61 S N 1.963 117.483 115.700 -0.301 0.000 2.930 61 S HA 0.264 4.734 4.470 0.000 0.000 0.257 61 S C -1.009 173.761 174.600 0.283 0.000 1.208 61 S CA -0.549 57.683 58.200 0.053 0.000 1.233 61 S CB -1.275 62.055 63.200 0.216 0.000 0.900 61 S HN 0.612 nan 8.310 nan 0.000 0.472 62 W N -2.538 118.851 121.300 0.148 0.000 3.275 62 W HA 0.677 5.337 4.660 -0.000 0.000 0.306 62 W C 0.341 176.895 176.519 0.058 0.000 1.259 62 W CA -0.502 56.893 57.345 0.084 0.000 1.194 62 W CB 0.142 29.645 29.460 0.072 0.000 1.375 62 W HN 0.553 nan 8.180 nan 0.000 0.564 63 G N 2.224 111.176 108.800 0.252 0.000 2.583 63 G HA2 -0.368 3.592 3.960 0.000 0.000 0.292 63 G HA3 -0.368 3.592 3.960 0.000 0.000 0.292 63 G C 0.461 175.402 174.900 0.068 0.000 1.203 63 G CA 1.345 46.536 45.100 0.151 0.000 0.987 63 G HN 1.433 nan 8.290 nan 0.000 0.554 64 D N 1.725 122.162 120.400 0.062 0.000 2.342 64 D HA 0.361 5.001 4.640 0.000 0.000 0.221 64 D C 1.700 177.964 176.300 -0.061 0.000 1.101 64 D CA 1.016 55.021 54.000 0.009 0.000 0.837 64 D CB -0.495 40.323 40.800 0.031 0.000 0.938 64 D HN 2.195 nan 8.370 nan 0.000 0.508 65 G N 1.268 110.005 108.800 -0.106 0.000 2.187 65 G HA2 -0.384 3.576 3.960 0.000 0.000 0.261 65 G HA3 -0.384 3.576 3.960 0.000 0.000 0.261 65 G C 0.738 175.585 174.900 -0.088 0.000 1.000 65 G CA 0.655 45.664 45.100 -0.151 0.000 0.718 65 G HN 0.532 nan 8.290 nan 0.000 0.519 66 N N -0.885 117.748 118.700 -0.112 0.000 2.118 66 N HA 0.159 4.899 4.740 0.000 0.000 0.226 66 N C -0.054 175.264 175.510 -0.320 0.000 1.305 66 N CA -0.101 52.838 53.050 -0.186 0.000 0.890 66 N CB 0.578 38.875 38.487 -0.317 0.000 1.118 66 N HN 0.569 nan 8.380 nan 0.000 0.511 67 H N -0.303 118.731 119.070 -0.061 0.000 2.539 67 H HA 0.303 4.859 4.556 0.000 0.000 0.332 67 H C 0.058 175.270 175.328 -0.193 0.000 1.031 67 H CA -0.726 55.195 56.048 -0.212 0.000 1.206 67 H CB 1.276 30.877 29.762 -0.268 0.000 1.446 67 H HN 0.058 nan 8.280 nan 0.000 0.496 68 T N -0.217 114.309 114.554 -0.047 0.000 2.795 68 T HA -0.077 4.273 4.350 0.000 0.000 0.314 68 T C 1.343 176.162 174.700 0.199 0.000 1.069 68 T CA -0.342 61.675 62.100 -0.139 0.000 1.071 68 T CB 0.540 69.466 68.868 0.097 0.000 0.988 68 T HN 0.469 nan 8.240 nan 0.000 0.543 69 F N 0.596 120.615 119.950 0.116 0.000 2.091 69 F HA 0.042 4.569 4.527 0.000 0.000 0.299 69 F C 1.258 176.998 175.800 -0.101 0.000 1.103 69 F CA 1.438 59.407 58.000 -0.052 0.000 1.228 69 F CB -0.160 38.736 39.000 -0.174 0.000 0.984 69 F HN 0.545 nan 8.300 nan 0.000 0.477 70 F N -0.686 119.375 119.950 0.184 0.000 2.883 70 F HA 0.180 4.707 4.527 0.000 0.000 0.312 70 F C 0.009 175.865 175.800 0.094 0.000 1.246 70 F CA -0.673 57.386 58.000 0.099 0.000 1.238 70 F CB -1.090 37.980 39.000 0.115 0.000 1.195 70 F HN -0.158 nan 8.300 nan 0.000 0.526 71 H N 1.561 120.705 119.070 0.123 0.000 3.004 71 H HA 0.079 4.635 4.556 0.000 0.000 0.316 71 H C -0.019 175.352 175.328 0.071 0.000 1.014 71 H CA 0.363 56.473 56.048 0.103 0.000 1.454 71 H CB 0.369 30.177 29.762 0.075 0.000 1.472 71 H HN 0.207 nan 8.280 nan 0.000 0.571 72 N N 6.305 124.765 118.700 -0.400 0.000 2.569 72 N HA 0.224 4.964 4.740 0.000 0.000 0.254 72 N C -2.252 173.002 175.510 -0.427 0.000 1.004 72 N CA -2.543 50.335 53.050 -0.286 0.000 0.904 72 N CB 1.594 40.027 38.487 -0.090 0.000 1.165 72 N HN 0.367 nan 8.380 nan 0.000 0.513 73 P HA -0.164 nan 4.420 nan 0.000 0.217 73 P C 1.211 178.502 177.300 -0.015 0.000 1.148 73 P CA 1.087 64.098 63.100 -0.148 0.000 0.828 73 P CB 0.357 32.035 31.700 -0.037 0.000 0.783 74 R N 0.227 120.684 120.500 -0.071 0.000 2.092 74 R HA -0.073 4.267 4.340 0.000 0.000 0.231 74 R C 1.468 177.730 176.300 -0.062 0.000 1.119 74 R CA 1.898 57.935 56.100 -0.104 0.000 0.970 74 R CB -0.202 30.013 30.300 -0.141 0.000 0.864 74 R HN 0.208 nan 8.270 nan 0.000 0.440 75 V N -3.577 116.358 119.914 0.034 0.000 3.604 75 V HA 0.308 4.428 4.120 0.000 0.000 0.277 75 V C -0.444 175.817 176.094 0.278 0.000 1.399 75 V CA -0.265 62.129 62.300 0.156 0.000 1.034 75 V CB 0.116 31.971 31.823 0.053 0.000 0.824 75 V HN 0.097 nan 8.190 nan 0.000 0.439 76 N N 3.565 122.365 118.700 0.167 0.000 2.511 76 N HA 0.503 5.243 4.740 0.000 0.000 0.249 76 N C -2.984 172.579 175.510 0.089 0.000 0.971 76 N CA -1.347 51.768 53.050 0.108 0.000 0.938 76 N CB 2.107 40.631 38.487 0.061 0.000 1.131 76 N HN 0.311 nan 8.380 nan 0.000 0.505 77 P HA 0.148 nan 4.420 nan 0.000 0.277 77 P C -0.562 176.657 177.300 -0.134 0.000 1.240 77 P CA -0.527 62.257 63.100 -0.527 0.000 0.798 77 P CB 1.197 32.308 31.700 -0.982 0.000 0.979 78 L N 4.317 125.444 121.223 -0.160 0.000 2.490 78 L HA 0.268 4.608 4.340 0.000 0.000 0.245 78 L C -1.143 175.666 176.870 -0.101 0.000 1.185 78 L CA -1.846 52.934 54.840 -0.100 0.000 0.813 78 L CB -0.838 41.139 42.059 -0.137 0.000 1.233 78 L HN 0.289 nan 8.230 nan 0.000 0.489 79 P HA -0.096 nan 4.420 nan 0.000 0.222 79 P C 0.998 178.352 177.300 0.089 0.000 1.147 79 P CA 1.165 64.294 63.100 0.049 0.000 0.790 79 P CB 0.023 31.730 31.700 0.012 0.000 0.780 80 T N -5.156 109.358 114.554 -0.068 0.000 3.107 80 T HA 0.470 4.820 4.350 0.000 0.000 0.249 80 T C 0.874 175.348 174.700 -0.375 0.000 1.096 80 T CA 0.232 62.277 62.100 -0.092 0.000 1.012 80 T CB -0.363 68.450 68.868 -0.091 0.000 0.977 80 T HN 0.263 nan 8.240 nan 0.000 0.527 81 G N 0.150 108.365 108.800 -0.974 0.000 2.381 81 G HA2 0.097 4.057 3.960 0.000 0.000 0.672 81 G HA3 0.097 4.057 3.960 0.000 0.000 0.672 81 G C -1.102 173.282 174.900 -0.861 0.000 1.324 81 G CA -1.132 42.900 45.100 -1.779 0.000 0.975 81 G HN 0.250 nan 8.290 nan 0.000 0.593 82 Y N 1.128 121.093 120.300 -0.558 0.000 2.652 82 Y HA 0.178 4.728 4.550 0.000 0.000 0.344 82 Y C 2.170 177.996 175.900 -0.123 0.000 1.254 82 Y CA 1.162 59.133 58.100 -0.216 0.000 1.480 82 Y CB 0.511 38.897 38.460 -0.124 0.000 1.345 82 Y HN 0.701 nan 8.280 nan 0.000 0.617 83 E N 1.359 121.661 120.200 0.171 0.000 2.001 83 E HA -0.101 4.250 4.350 0.000 0.000 0.193 83 E C 0.401 177.046 176.600 0.076 0.000 0.994 83 E CA 1.163 57.636 56.400 0.121 0.000 0.815 83 E CB 0.190 30.001 29.700 0.185 0.000 0.770 83 E HN 0.461 nan 8.360 nan 0.000 0.453 84 K N 0.000 120.441 120.400 0.068 0.000 2.780 84 K HA 0.000 4.320 4.320 0.000 0.000 0.191 84 K CA 0.000 56.302 56.287 0.025 0.000 0.838 84 K CB 0.000 32.510 32.500 0.017 0.000 1.064 84 K HN 0.000 nan 8.250 nan 0.000 0.543