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 1fd2_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVA PVDCFYEGPN FLVIHPDECI DCALCEPECP DATA SEQUENCE AQAIFSEDEV PEDMQEFIQL NAELAEVWPN ITEKKDPLPD AEDWDGVKGK DATA SEQUENCE LQHLER 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 0.000 177.655 177.584 0.118 0.000 1.274 1 A CA 0.000 52.128 52.037 0.151 0.000 0.836 1 A CB 0.000 19.051 19.000 0.085 0.000 0.831 2 F N 0.394 120.357 119.950 0.021 0.000 2.380 2 F HA 0.739 5.260 4.527 -0.009 0.000 0.319 2 F C 0.461 176.294 175.800 0.055 0.000 1.113 2 F CA -0.477 57.550 58.000 0.045 0.000 1.056 2 F CB 1.998 41.012 39.000 0.023 0.000 1.289 2 F HN 0.386 nan 8.300 nan 0.000 0.515 3 V N 1.808 121.849 119.914 0.211 0.000 2.777 3 V HA 0.342 4.457 4.120 -0.008 0.000 0.306 3 V C -1.028 175.212 176.094 0.243 0.000 1.112 3 V CA -0.991 61.426 62.300 0.195 0.000 0.917 3 V CB 1.862 33.785 31.823 0.167 0.000 1.018 3 V HN 0.439 nan 8.190 nan 0.000 0.426 4 V N 4.074 124.125 119.914 0.229 0.000 2.432 4 V HA 0.546 4.661 4.120 -0.008 0.000 0.275 4 V C 0.773 177.021 176.094 0.257 0.000 1.043 4 V CA 0.026 62.453 62.300 0.211 0.000 0.925 4 V CB 1.367 33.225 31.823 0.058 0.000 0.985 4 V HN 1.096 nan 8.190 nan 0.000 0.466 5 T N -0.118 114.488 114.554 0.087 0.000 2.876 5 T HA 0.294 4.639 4.350 -0.008 0.000 0.277 5 T C 0.959 175.352 174.700 -0.512 0.000 0.997 5 T CA 0.024 61.808 62.100 -0.527 0.000 0.966 5 T CB 1.006 69.700 68.868 -0.290 0.000 1.312 5 T HN 0.537 nan 8.240 nan 0.000 0.598 6 D N 0.348 120.184 120.400 -0.941 0.000 2.157 6 D HA -0.227 4.408 4.640 -0.008 0.000 0.191 6 D C 1.860 178.164 176.300 0.006 0.000 1.004 6 D CA 1.600 55.418 54.000 -0.303 0.000 0.854 6 D CB -0.245 40.512 40.800 -0.072 0.000 0.936 6 D HN 0.519 nan 8.370 nan 0.000 0.446 7 N N -0.584 118.152 118.700 0.059 0.000 2.443 7 N HA -0.128 4.607 4.740 -0.008 0.000 0.184 7 N C 1.569 177.190 175.510 0.184 0.000 1.037 7 N CA 0.542 53.675 53.050 0.137 0.000 0.896 7 N CB -0.592 37.982 38.487 0.144 0.000 0.959 7 N HN 0.390 nan 8.380 nan 0.000 0.442 8 C N 0.205 119.651 119.300 0.244 0.000 2.422 8 C HA 0.113 4.569 4.460 -0.008 0.000 0.279 8 C C 1.041 176.205 174.990 0.291 0.000 1.305 8 C CA -0.394 58.800 59.018 0.294 0.000 1.757 8 C CB -1.117 26.849 27.740 0.377 0.000 1.962 8 C HN 0.282 nan 8.230 nan 0.000 0.499 9 I N 2.947 123.679 120.570 0.269 0.000 2.668 9 I HA 0.076 4.241 4.170 -0.008 0.000 0.285 9 I C 0.909 176.987 176.117 -0.066 0.000 1.168 9 I CA 0.656 62.013 61.300 0.096 0.000 1.424 9 I CB 0.338 38.301 38.000 -0.061 0.000 1.377 9 I HN 0.390 nan 8.210 nan 0.000 0.560 10 K N 2.591 122.893 120.400 -0.165 0.000 3.553 10 K HA -0.202 4.113 4.320 -0.008 0.000 0.303 10 K C 0.624 177.077 176.600 -0.244 0.000 1.327 10 K CA 1.159 57.214 56.287 -0.386 0.000 0.983 10 K CB -2.159 29.746 32.500 -0.992 0.000 1.275 10 K HN 0.771 nan 8.250 nan 0.000 0.453 11 C N 0.304 119.512 119.300 -0.154 0.000 2.508 11 C HA 0.171 4.626 4.460 -0.008 0.000 0.303 11 C C 1.388 176.153 174.990 -0.376 0.000 1.496 11 C CA 0.346 59.168 59.018 -0.327 0.000 2.041 11 C CB -0.062 27.514 27.740 -0.274 0.000 2.011 11 C HN 0.591 nan 8.230 nan 0.000 0.655 12 K N 0.089 120.397 120.400 -0.154 0.000 3.257 12 K HA -0.242 4.073 4.320 -0.008 0.000 0.270 12 K C -0.025 176.516 176.600 -0.100 0.000 0.984 12 K CA 0.102 56.340 56.287 -0.082 0.000 0.739 12 K CB -1.317 31.134 32.500 -0.082 0.000 1.351 12 K HN 0.692 nan 8.250 nan 0.000 0.463 13 Y N 0.177 120.460 120.300 -0.028 0.000 2.403 13 Y HA -0.213 4.332 4.550 -0.008 0.000 0.291 13 Y C 2.052 177.904 175.900 -0.080 0.000 1.143 13 Y CA 1.743 59.817 58.100 -0.043 0.000 1.257 13 Y CB -0.118 38.321 38.460 -0.035 0.000 0.984 13 Y HN 0.673 nan 8.280 nan 0.000 0.550 14 T N -3.941 110.627 114.554 0.024 0.000 5.060 14 T HA -0.321 4.025 4.350 -0.008 0.000 0.309 14 T C 0.645 175.266 174.700 -0.131 0.000 1.248 14 T CA 0.965 63.002 62.100 -0.105 0.000 2.322 14 T CB -1.889 66.917 68.868 -0.105 0.000 1.982 14 T HN 0.357 nan 8.240 nan 0.000 0.955 15 D N 0.882 121.234 120.400 -0.080 0.000 2.144 15 D HA -0.030 4.606 4.640 -0.008 0.000 0.200 15 D C 2.592 178.796 176.300 -0.160 0.000 0.978 15 D CA 1.446 55.387 54.000 -0.099 0.000 0.833 15 D CB -0.832 39.918 40.800 -0.083 0.000 0.961 15 D HN 0.975 nan 8.370 nan 0.000 0.470 16 C N 0.445 119.609 119.300 -0.228 0.000 2.403 16 C HA -0.076 4.380 4.460 -0.008 0.000 0.282 16 C C 2.704 177.434 174.990 -0.434 0.000 1.297 16 C CA 0.732 59.565 59.018 -0.308 0.000 1.785 16 C CB -1.525 25.972 27.740 -0.405 0.000 1.963 16 C HN 0.254 nan 8.230 nan 0.000 0.507 17 V N -0.420 119.192 119.914 -0.503 0.000 2.951 17 V HA 0.052 4.168 4.120 -0.008 0.000 0.255 17 V C 2.478 178.489 176.094 -0.139 0.000 1.088 17 V CA 2.159 64.222 62.300 -0.396 0.000 1.109 17 V CB -0.891 30.719 31.823 -0.354 0.000 0.724 17 V HN 0.467 nan 8.190 nan 0.000 0.471 18 E N 1.278 121.403 120.200 -0.125 0.000 2.204 18 E HA -0.137 4.209 4.350 -0.008 0.000 0.195 18 E C 1.915 178.488 176.600 -0.046 0.000 0.990 18 E CA 1.791 58.148 56.400 -0.072 0.000 0.821 18 E CB -0.267 29.390 29.700 -0.071 0.000 0.750 18 E HN 0.799 nan 8.360 nan 0.000 0.477 19 V N -2.509 117.380 119.914 -0.041 0.000 3.649 19 V HA 0.397 4.513 4.120 -0.008 0.000 0.275 19 V C 0.858 176.959 176.094 0.012 0.000 1.281 19 V CA 0.223 62.511 62.300 -0.019 0.000 1.143 19 V CB -0.427 31.381 31.823 -0.026 0.000 0.892 19 V HN 0.163 nan 8.190 nan 0.000 0.441 20 A N 2.738 125.591 122.820 0.055 0.000 2.492 20 A HA 0.529 4.844 4.320 -0.008 0.000 0.254 20 A C -0.317 177.292 177.584 0.041 0.000 1.091 20 A CA -0.466 51.631 52.037 0.100 0.000 0.768 20 A CB 0.018 19.170 19.000 0.253 0.000 1.028 20 A HN 0.482 nan 8.150 nan 0.000 0.498 21 P HA 0.012 nan 4.420 nan 0.000 0.221 21 P C 0.471 177.772 177.300 0.002 0.000 1.155 21 P CA 1.281 64.381 63.100 -0.001 0.000 0.812 21 P CB -0.276 31.417 31.700 -0.013 0.000 0.801 22 V N -1.818 118.099 119.914 0.005 0.000 3.204 22 V HA 0.533 4.649 4.120 -0.008 0.000 0.316 22 V C -0.632 175.469 176.094 0.012 0.000 1.160 22 V CA -1.107 61.195 62.300 0.003 0.000 1.044 22 V CB 1.223 33.042 31.823 -0.006 0.000 1.136 22 V HN -0.097 nan 8.190 nan 0.000 0.455 23 D N 0.253 120.657 120.400 0.007 0.000 2.522 23 D HA 0.180 4.815 4.640 -0.008 0.000 0.218 23 D C 0.941 177.257 176.300 0.026 0.000 1.149 23 D CA -0.147 53.847 54.000 -0.010 0.000 0.981 23 D CB 0.154 40.939 40.800 -0.025 0.000 1.041 23 D HN 0.852 nan 8.370 nan 0.000 0.518 24 C N -0.105 119.200 119.300 0.007 0.000 2.735 24 C HA 0.421 4.876 4.460 -0.008 0.000 0.271 24 C C 0.578 175.522 174.990 -0.077 0.000 1.281 24 C CA -0.814 58.197 59.018 -0.012 0.000 1.719 24 C CB -1.592 26.033 27.740 -0.191 0.000 2.024 24 C HN 0.323 nan 8.230 nan 0.000 0.566 25 F N 0.681 120.620 119.950 -0.019 0.000 2.421 25 F HA 0.591 5.113 4.527 -0.007 0.000 0.337 25 F C -0.212 175.411 175.800 -0.294 0.000 1.105 25 F CA -0.494 57.493 58.000 -0.020 0.000 1.049 25 F CB 0.837 39.805 39.000 -0.054 0.000 1.139 25 F HN 0.058 nan 8.300 nan 0.000 0.479 26 Y N 1.183 121.672 120.300 0.315 0.000 2.406 26 Y HA 0.263 4.812 4.550 -0.002 0.000 0.340 26 Y C -0.283 175.803 175.900 0.309 0.000 0.975 26 Y CA -1.051 57.224 58.100 0.292 0.000 1.056 26 Y CB 1.786 40.424 38.460 0.297 0.000 1.210 26 Y HN 0.492 nan 8.280 nan 0.000 0.448 27 E N 2.109 122.437 120.200 0.214 0.000 2.227 27 E HA 0.567 4.913 4.350 -0.008 0.000 0.282 27 E C -0.244 176.061 176.600 -0.492 0.000 1.015 27 E CA -0.456 55.918 56.400 -0.043 0.000 0.823 27 E CB 0.958 30.601 29.700 -0.096 0.000 1.081 27 E HN 0.884 nan 8.360 nan 0.000 0.396 28 G N 3.773 111.970 108.800 -1.004 0.000 2.552 28 G HA2 0.302 4.257 3.960 -0.008 0.000 0.324 28 G HA3 0.302 4.257 3.960 -0.008 0.000 0.324 28 G C -2.013 172.430 174.900 -0.761 0.000 1.217 28 G CA -1.405 42.530 45.100 -1.942 0.000 0.989 28 G HN 0.414 nan 8.290 nan 0.000 0.490 29 P HA -0.117 nan 4.420 nan 0.000 0.216 29 P C 0.813 178.012 177.300 -0.170 0.000 1.157 29 P CA 1.724 64.671 63.100 -0.256 0.000 0.880 29 P CB 0.225 31.827 31.700 -0.164 0.000 0.791 30 N N -3.396 115.242 118.700 -0.104 0.000 2.466 30 N HA 0.174 4.909 4.740 -0.008 0.000 0.272 30 N C -0.785 174.809 175.510 0.140 0.000 1.455 30 N CA -0.463 52.566 53.050 -0.034 0.000 0.875 30 N CB -0.298 38.144 38.487 -0.076 0.000 1.372 30 N HN 0.020 nan 8.380 nan 0.000 0.492 31 F N 0.270 120.186 119.950 -0.057 0.000 2.688 31 F HA 0.549 5.070 4.527 -0.010 0.000 0.308 31 F C -2.045 173.846 175.800 0.150 0.000 1.117 31 F CA -1.085 56.977 58.000 0.104 0.000 0.976 31 F CB 1.124 40.288 39.000 0.274 0.000 1.291 31 F HN -0.114 nan 8.300 nan 0.000 0.439 32 L N 4.678 125.668 121.223 -0.387 0.000 2.303 32 L HA 0.907 5.243 4.340 -0.008 0.000 0.266 32 L C -0.720 175.919 176.870 -0.384 0.000 1.011 32 L CA -1.335 53.399 54.840 -0.177 0.000 0.818 32 L CB 1.950 44.015 42.059 0.009 0.000 1.326 32 L HN 0.574 nan 8.230 nan 0.000 0.435 33 V N -1.161 118.814 119.914 0.101 0.000 3.141 33 V HA 0.625 4.740 4.120 -0.008 0.000 0.312 33 V C -0.694 175.505 176.094 0.175 0.000 1.157 33 V CA -0.801 61.550 62.300 0.085 0.000 1.041 33 V CB 2.475 34.362 31.823 0.107 0.000 1.071 33 V HN 0.563 nan 8.190 nan 0.000 0.441 34 I N 1.654 122.256 120.570 0.054 0.000 2.433 34 I HA 0.404 4.569 4.170 -0.008 0.000 0.292 34 I C -0.513 175.628 176.117 0.040 0.000 1.001 34 I CA -0.619 60.636 61.300 -0.076 0.000 1.119 34 I CB 1.521 39.417 38.000 -0.173 0.000 1.289 34 I HN 0.792 nan 8.210 nan 0.000 0.438 35 H N 8.927 128.014 119.070 0.029 0.000 2.955 35 H HA 0.160 4.709 4.556 -0.011 0.000 0.290 35 H C -1.819 173.489 175.328 -0.033 0.000 1.047 35 H CA -2.006 54.003 56.048 -0.066 0.000 1.484 35 H CB 1.409 31.109 29.762 -0.102 0.000 1.501 35 H HN 0.353 nan 8.280 nan 0.000 0.521 36 P HA -0.110 nan 4.420 nan 0.000 0.219 36 P C 0.689 178.088 177.300 0.166 0.000 1.150 36 P CA 0.821 63.998 63.100 0.128 0.000 0.814 36 P CB 0.660 32.390 31.700 0.050 0.000 0.787 37 D N -0.188 120.394 120.400 0.303 0.000 2.224 37 D HA -0.101 4.535 4.640 -0.008 0.000 0.205 37 D C 1.935 178.205 176.300 -0.051 0.000 0.965 37 D CA 0.863 54.917 54.000 0.091 0.000 0.852 37 D CB -0.116 40.707 40.800 0.039 0.000 0.947 37 D HN 0.228 nan 8.370 nan 0.000 0.494 38 E N 0.254 120.401 120.200 -0.088 0.000 2.086 38 E HA -0.050 4.295 4.350 -0.008 0.000 0.190 38 E C 0.877 177.473 176.600 -0.008 0.000 0.975 38 E CA -0.030 56.329 56.400 -0.068 0.000 0.813 38 E CB -0.535 29.153 29.700 -0.021 0.000 0.768 38 E HN 0.141 nan 8.360 nan 0.000 0.457 39 C N 3.281 122.594 119.300 0.022 0.000 2.517 39 C HA -0.023 4.432 4.460 -0.008 0.000 0.403 39 C C 1.996 177.002 174.990 0.026 0.000 1.467 39 C CA -0.241 58.784 59.018 0.013 0.000 1.542 39 C CB -1.271 26.502 27.740 0.056 0.000 2.482 39 C HN 0.372 nan 8.230 nan 0.000 0.610 40 I N 2.265 122.834 120.570 -0.001 0.000 3.806 40 I HA 0.219 4.385 4.170 -0.008 0.000 0.321 40 I C 0.499 176.630 176.117 0.024 0.000 1.315 40 I CA 0.075 61.380 61.300 0.009 0.000 1.148 40 I CB -0.619 37.376 38.000 -0.009 0.000 1.028 40 I HN 0.607 nan 8.210 nan 0.000 0.415 41 D N 1.889 122.323 120.400 0.058 0.000 2.737 41 D HA -0.238 4.398 4.640 -0.008 0.000 0.233 41 D C 1.638 177.914 176.300 -0.040 0.000 1.155 41 D CA 1.184 55.257 54.000 0.122 0.000 0.667 41 D CB -1.096 39.860 40.800 0.259 0.000 1.060 41 D HN 0.848 nan 8.370 nan 0.000 0.427 42 C N -1.289 117.915 119.300 -0.160 0.000 2.432 42 C HA 0.365 4.820 4.460 -0.008 0.000 0.282 42 C C 2.108 176.961 174.990 -0.227 0.000 1.388 42 C CA 1.016 59.946 59.018 -0.147 0.000 1.777 42 C CB -0.487 27.181 27.740 -0.121 0.000 1.882 42 C HN 0.997 nan 8.230 nan 0.000 0.520 43 A N -0.267 122.217 122.820 -0.559 0.000 3.153 43 A HA -0.195 4.120 4.320 -0.008 0.000 0.265 43 A C 1.135 178.540 177.584 -0.297 0.000 1.212 43 A CA 1.298 52.969 52.037 -0.610 0.000 1.018 43 A CB -2.085 16.846 19.000 -0.116 0.000 1.130 43 A HN 0.620 nan 8.150 nan 0.000 0.873 44 L N -0.101 120.990 121.223 -0.219 0.000 2.093 44 L HA -0.178 4.157 4.340 -0.008 0.000 0.208 44 L C 2.985 179.806 176.870 -0.081 0.000 1.085 44 L CA 2.373 57.147 54.840 -0.110 0.000 0.755 44 L CB -1.653 40.361 42.059 -0.075 0.000 0.904 44 L HN 1.099 nan 8.230 nan 0.000 0.435 45 C N -1.297 117.955 119.300 -0.080 0.000 2.425 45 C HA -0.164 4.291 4.460 -0.008 0.000 0.277 45 C C 2.601 177.596 174.990 0.009 0.000 1.280 45 C CA 0.547 59.573 59.018 0.012 0.000 1.744 45 C CB -1.252 26.610 27.740 0.204 0.000 1.989 45 C HN 0.666 nan 8.230 nan 0.000 0.491 46 E N 2.958 123.159 120.200 0.001 0.000 2.049 46 E HA -0.206 4.139 4.350 -0.008 0.000 0.198 46 E C -0.123 176.467 176.600 -0.018 0.000 1.007 46 E CA 2.250 58.676 56.400 0.043 0.000 0.809 46 E CB -0.971 28.824 29.700 0.159 0.000 0.749 46 E HN 0.557 nan 8.360 nan 0.000 0.450 47 P HA -0.141 nan 4.420 nan 0.000 0.220 47 P C 0.799 178.065 177.300 -0.055 0.000 1.148 47 P CA 1.063 64.139 63.100 -0.040 0.000 0.803 47 P CB 0.048 31.730 31.700 -0.029 0.000 0.782 48 E N -0.166 120.001 120.200 -0.055 0.000 2.150 48 E HA -0.097 4.248 4.350 -0.008 0.000 0.193 48 E C 0.913 177.457 176.600 -0.093 0.000 0.985 48 E CA 0.280 56.636 56.400 -0.072 0.000 0.814 48 E CB -1.227 28.431 29.700 -0.069 0.000 0.752 48 E HN 0.210 nan 8.360 nan 0.000 0.466 49 C N 3.287 122.542 119.300 -0.075 0.000 2.648 49 C HA 0.054 4.509 4.460 -0.008 0.000 0.406 49 C C -1.097 173.818 174.990 -0.125 0.000 1.406 49 C CA -1.454 57.519 59.018 -0.074 0.000 1.610 49 C CB -0.048 27.677 27.740 -0.026 0.000 2.451 49 C HN 0.111 nan 8.230 nan 0.000 0.608 50 P HA -0.024 nan 4.420 nan 0.000 0.218 50 P C 1.173 178.350 177.300 -0.204 0.000 1.149 50 P CA 1.676 64.550 63.100 -0.377 0.000 0.817 50 P CB 0.035 31.191 31.700 -0.906 0.000 0.785 51 A N -0.744 122.056 122.820 -0.034 0.000 2.235 51 A HA -0.073 4.242 4.320 -0.008 0.000 0.208 51 A C 0.859 178.475 177.584 0.054 0.000 1.172 51 A CA 0.299 52.412 52.037 0.128 0.000 0.786 51 A CB -1.119 18.050 19.000 0.282 0.000 0.804 51 A HN 0.084 nan 8.150 nan 0.000 0.479 52 Q N -2.389 117.398 119.800 -0.022 0.000 2.408 52 Q HA -0.292 4.043 4.340 -0.008 0.000 0.290 52 Q C 1.040 176.976 176.000 -0.108 0.000 1.221 52 Q CA 0.675 56.428 55.803 -0.082 0.000 0.895 52 Q CB -2.054 26.645 28.738 -0.066 0.000 1.241 52 Q HN 0.796 nan 8.270 nan 0.000 0.494 53 A N -0.659 122.146 122.820 -0.025 0.000 2.119 53 A HA 0.143 4.458 4.320 -0.008 0.000 0.216 53 A C 0.775 178.369 177.584 0.017 0.000 1.152 53 A CA 0.408 52.475 52.037 0.049 0.000 0.708 53 A CB 0.329 19.403 19.000 0.124 0.000 0.805 53 A HN 0.457 nan 8.150 nan 0.000 0.460 54 I N -0.057 120.449 120.570 -0.106 0.000 2.353 54 I HA 0.434 4.599 4.170 -0.008 0.000 0.293 54 I C -0.971 174.971 176.117 -0.291 0.000 0.992 54 I CA -0.234 61.064 61.300 -0.003 0.000 1.268 54 I CB 1.047 39.134 38.000 0.145 0.000 1.387 54 I HN 0.097 nan 8.210 nan 0.000 0.478 55 F N 2.706 122.715 119.950 0.098 0.000 2.599 55 F HA 0.289 4.811 4.527 -0.009 0.000 0.311 55 F C 0.515 176.129 175.800 -0.311 0.000 1.076 55 F CA -0.784 57.194 58.000 -0.036 0.000 0.937 55 F CB 1.858 40.825 39.000 -0.054 0.000 1.282 55 F HN 0.255 nan 8.300 nan 0.000 0.460 56 S N 1.112 116.566 115.700 -0.410 0.000 2.549 56 S HA -0.005 4.460 4.470 -0.008 0.000 0.286 56 S C 1.310 175.700 174.600 -0.351 0.000 1.314 56 S CA -0.088 57.557 58.200 -0.925 0.000 1.062 56 S CB 0.450 63.298 63.200 -0.587 0.000 0.865 56 S HN 0.800 nan 8.310 nan 0.000 0.498 57 E N 2.166 122.198 120.200 -0.279 0.000 2.108 57 E HA -0.276 4.070 4.350 -0.008 0.000 0.203 57 E C 1.609 178.157 176.600 -0.087 0.000 1.022 57 E CA 1.892 58.226 56.400 -0.109 0.000 0.823 57 E CB -0.160 29.498 29.700 -0.069 0.000 0.744 57 E HN 0.898 nan 8.360 nan 0.000 0.456 58 D N 0.272 120.613 120.400 -0.099 0.000 2.265 58 D HA -0.207 4.429 4.640 -0.008 0.000 0.208 58 D C 0.921 177.188 176.300 -0.055 0.000 0.977 58 D CA 1.134 55.096 54.000 -0.063 0.000 0.871 58 D CB -0.027 40.742 40.800 -0.052 0.000 0.925 58 D HN 0.299 nan 8.370 nan 0.000 0.485 59 E N -0.164 120.000 120.200 -0.060 0.000 2.538 59 E HA 0.150 4.495 4.350 -0.008 0.000 0.207 59 E C -0.092 176.413 176.600 -0.158 0.000 1.002 59 E CA -0.322 56.054 56.400 -0.040 0.000 0.952 59 E CB 1.671 31.416 29.700 0.075 0.000 1.031 59 E HN 0.044 nan 8.360 nan 0.000 0.476 60 V N 3.683 123.487 119.914 -0.183 0.000 2.673 60 V HA 0.010 4.125 4.120 -0.008 0.000 0.303 60 V C -1.972 173.897 176.094 -0.375 0.000 1.046 60 V CA -1.038 61.049 62.300 -0.355 0.000 1.126 60 V CB 0.172 31.916 31.823 -0.131 0.000 0.934 60 V HN 0.056 nan 8.190 nan 0.000 0.487 61 P HA -0.005 nan 4.420 nan 0.000 0.267 61 P C 0.921 178.133 177.300 -0.147 0.000 1.201 61 P CA 0.007 62.927 63.100 -0.299 0.000 0.775 61 P CB 0.544 32.064 31.700 -0.299 0.000 0.854 62 E N 2.201 122.346 120.200 -0.090 0.000 2.058 62 E HA -0.236 4.109 4.350 -0.008 0.000 0.194 62 E C 0.981 177.568 176.600 -0.021 0.000 0.997 62 E CA 1.796 58.167 56.400 -0.048 0.000 0.801 62 E CB -0.369 29.309 29.700 -0.036 0.000 0.746 62 E HN 0.509 nan 8.360 nan 0.000 0.450 63 D N -0.627 119.765 120.400 -0.013 0.000 2.378 63 D HA -0.166 4.470 4.640 -0.008 0.000 0.222 63 D C 1.472 177.814 176.300 0.070 0.000 0.980 63 D CA 0.580 54.592 54.000 0.020 0.000 0.907 63 D CB -0.340 40.475 40.800 0.025 0.000 0.899 63 D HN 0.278 nan 8.370 nan 0.000 0.527 64 M N -0.145 119.497 119.600 0.070 0.000 2.484 64 M HA 0.124 4.599 4.480 -0.008 0.000 0.307 64 M C 1.055 177.490 176.300 0.226 0.000 1.149 64 M CA -0.255 55.181 55.300 0.226 0.000 0.972 64 M CB 0.860 33.526 32.600 0.110 0.000 1.400 64 M HN -0.172 nan 8.290 nan 0.000 0.508 65 Q N 1.334 121.185 119.800 0.086 0.000 2.170 65 Q HA -0.168 4.167 4.340 -0.008 0.000 0.203 65 Q C 1.833 177.859 176.000 0.043 0.000 0.976 65 Q CA 1.381 57.213 55.803 0.049 0.000 0.858 65 Q CB -0.149 28.592 28.738 0.005 0.000 0.907 65 Q HN 0.621 nan 8.270 nan 0.000 0.433 66 E N 0.004 120.201 120.200 -0.005 0.000 2.209 66 E HA -0.185 4.160 4.350 -0.008 0.000 0.196 66 E C 1.613 178.123 176.600 -0.149 0.000 0.993 66 E CA 0.918 57.245 56.400 -0.121 0.000 0.819 66 E CB -0.774 28.789 29.700 -0.228 0.000 0.745 66 E HN 0.361 nan 8.360 nan 0.000 0.477 67 F N 1.239 121.202 119.950 0.021 0.000 2.365 67 F HA 0.042 4.565 4.527 -0.007 0.000 0.300 67 F C 2.345 178.180 175.800 0.059 0.000 1.090 67 F CA 0.652 58.694 58.000 0.070 0.000 1.408 67 F CB -0.203 38.875 39.000 0.130 0.000 1.060 67 F HN -0.061 nan 8.300 nan 0.000 0.534 68 I N -0.426 120.236 120.570 0.153 0.000 2.133 68 I HA -0.328 3.837 4.170 -0.008 0.000 0.238 68 I C 2.577 178.712 176.117 0.031 0.000 1.074 68 I CA 1.552 62.903 61.300 0.086 0.000 1.342 68 I CB -0.710 37.317 38.000 0.044 0.000 1.053 68 I HN 0.158 nan 8.210 nan 0.000 0.404 69 Q N 1.170 120.966 119.800 -0.007 0.000 2.061 69 Q HA -0.219 4.116 4.340 -0.008 0.000 0.204 69 Q C 2.472 178.432 176.000 -0.067 0.000 0.984 69 Q CA 1.554 57.329 55.803 -0.047 0.000 0.846 69 Q CB -0.031 28.670 28.738 -0.062 0.000 0.902 69 Q HN 0.493 nan 8.270 nan 0.000 0.421 70 L N 0.798 121.981 121.223 -0.068 0.000 2.013 70 L HA -0.268 4.067 4.340 -0.008 0.000 0.212 70 L C 2.105 178.954 176.870 -0.036 0.000 1.073 70 L CA 1.638 56.431 54.840 -0.079 0.000 0.753 70 L CB -0.593 41.405 42.059 -0.101 0.000 0.890 70 L HN 0.460 nan 8.230 nan 0.000 0.432 71 N N -0.533 118.199 118.700 0.054 0.000 2.120 71 N HA -0.168 4.567 4.740 -0.008 0.000 0.188 71 N C 1.806 177.244 175.510 -0.120 0.000 1.024 71 N CA 1.270 54.335 53.050 0.025 0.000 0.852 71 N CB -0.013 38.529 38.487 0.091 0.000 1.003 71 N HN 0.354 nan 8.380 nan 0.000 0.424 72 A N 2.348 125.091 122.820 -0.127 0.000 1.883 72 A HA -0.205 4.110 4.320 -0.008 0.000 0.217 72 A C 2.089 179.514 177.584 -0.265 0.000 1.186 72 A CA 1.725 53.635 52.037 -0.213 0.000 0.624 72 A CB -0.519 18.399 19.000 -0.136 0.000 0.822 72 A HN 0.549 nan 8.150 nan 0.000 0.444 73 E N -0.150 119.924 120.200 -0.209 0.000 2.170 73 E HA -0.025 4.320 4.350 -0.008 0.000 0.191 73 E C 1.898 178.315 176.600 -0.305 0.000 0.981 73 E CA 0.789 57.052 56.400 -0.228 0.000 0.830 73 E CB -0.449 29.147 29.700 -0.173 0.000 0.775 73 E HN 0.571 nan 8.360 nan 0.000 0.470 74 L N 0.995 121.996 121.223 -0.370 0.000 2.201 74 L HA -0.068 4.267 4.340 -0.008 0.000 0.212 74 L C 2.648 179.194 176.870 -0.540 0.000 1.105 74 L CA 0.908 55.378 54.840 -0.616 0.000 0.775 74 L CB -0.396 41.134 42.059 -0.882 0.000 0.913 74 L HN 0.232 nan 8.230 nan 0.000 0.440 75 A N -0.585 121.991 122.820 -0.408 0.000 2.014 75 A HA -0.131 4.184 4.320 -0.008 0.000 0.218 75 A C 2.074 179.351 177.584 -0.512 0.000 1.163 75 A CA 0.935 52.689 52.037 -0.471 0.000 0.652 75 A CB -0.202 18.389 19.000 -0.682 0.000 0.808 75 A HN 0.302 nan 8.150 nan 0.000 0.449 76 E N -0.144 119.811 120.200 -0.409 0.000 2.409 76 E HA -0.092 4.253 4.350 -0.008 0.000 0.198 76 E C 1.697 178.218 176.600 -0.132 0.000 1.024 76 E CA 1.500 57.756 56.400 -0.239 0.000 0.861 76 E CB 0.009 29.591 29.700 -0.195 0.000 0.788 76 E HN 0.693 nan 8.360 nan 0.000 0.521 77 V N -4.567 115.258 119.914 -0.147 0.000 3.562 77 V HA 0.236 4.352 4.120 -0.008 0.000 0.270 77 V C 0.544 176.736 176.094 0.163 0.000 1.418 77 V CA -0.529 61.752 62.300 -0.033 0.000 1.033 77 V CB 0.031 31.797 31.823 -0.095 0.000 0.820 77 V HN -0.042 nan 8.190 nan 0.000 0.441 78 W N 2.342 123.692 121.300 0.083 0.000 2.436 78 W HA 0.649 5.308 4.660 -0.002 0.000 0.347 78 W C -2.319 174.356 176.519 0.259 0.000 1.136 78 W CA -2.756 54.681 57.345 0.153 0.000 1.286 78 W CB 0.215 29.781 29.460 0.176 0.000 1.253 78 W HN 0.024 nan 8.180 nan 0.000 0.617 79 P HA -0.035 nan 4.420 nan 0.000 0.274 79 P C -0.078 177.367 177.300 0.242 0.000 1.231 79 P CA -0.260 63.011 63.100 0.285 0.000 0.790 79 P CB 0.909 32.692 31.700 0.138 0.000 0.951 80 N N 2.360 121.092 118.700 0.054 0.000 2.492 80 N HA 0.077 4.812 4.740 -0.008 0.000 0.262 80 N C -0.759 174.633 175.510 -0.198 0.000 1.202 80 N CA -0.029 52.793 53.050 -0.380 0.000 0.926 80 N CB 0.277 38.591 38.487 -0.287 0.000 1.078 80 N HN 0.430 nan 8.380 nan 0.000 0.454 81 I N 2.454 122.899 120.570 -0.208 0.000 2.474 81 I HA 0.171 4.336 4.170 -0.008 0.000 0.294 81 I C 0.407 176.473 176.117 -0.085 0.000 1.005 81 I CA -0.271 60.969 61.300 -0.099 0.000 1.113 81 I CB 1.769 39.728 38.000 -0.069 0.000 1.289 81 I HN 0.535 nan 8.210 nan 0.000 0.436 82 T N 4.542 119.055 114.554 -0.068 0.000 2.969 82 T HA 0.198 4.544 4.350 -0.008 0.000 0.258 82 T C -0.077 174.593 174.700 -0.051 0.000 0.962 82 T CA 0.009 62.080 62.100 -0.047 0.000 0.903 82 T CB 0.140 68.981 68.868 -0.046 0.000 1.177 82 T HN 0.650 nan 8.240 nan 0.000 0.511 83 E N 1.767 121.931 120.200 -0.059 0.000 2.199 83 E HA 0.378 4.723 4.350 -0.008 0.000 0.269 83 E C -0.461 176.097 176.600 -0.072 0.000 0.899 83 E CA -0.753 55.613 56.400 -0.057 0.000 0.772 83 E CB 0.989 30.662 29.700 -0.044 0.000 1.155 83 E HN -0.072 nan 8.360 nan 0.000 0.408 84 K N 2.969 123.327 120.400 -0.071 0.000 2.336 84 K HA 0.072 4.388 4.320 -0.008 0.000 0.262 84 K C -0.486 176.081 176.600 -0.055 0.000 0.992 84 K CA 0.411 56.654 56.287 -0.073 0.000 0.927 84 K CB 0.550 33.013 32.500 -0.062 0.000 0.956 84 K HN 0.675 nan 8.250 nan 0.000 0.495 85 K N 1.006 121.376 120.400 -0.050 0.000 2.430 85 K HA 0.337 4.652 4.320 -0.008 0.000 0.268 85 K C -0.823 175.762 176.600 -0.025 0.000 1.043 85 K CA -1.034 55.230 56.287 -0.039 0.000 0.899 85 K CB 0.653 33.124 32.500 -0.048 0.000 1.472 85 K HN 0.330 nan 8.250 nan 0.000 0.451 86 D N 1.591 121.979 120.400 -0.021 0.000 2.368 86 D HA 0.174 4.809 4.640 -0.008 0.000 0.240 86 D C -2.067 174.226 176.300 -0.011 0.000 1.169 86 D CA -0.736 53.260 54.000 -0.007 0.000 0.906 86 D CB 0.772 41.567 40.800 -0.009 0.000 1.187 86 D HN 0.233 nan 8.370 nan 0.000 0.435 87 P HA 0.081 nan 4.420 nan 0.000 0.273 87 P C 0.033 177.281 177.300 -0.087 0.000 1.250 87 P CA -0.322 62.743 63.100 -0.059 0.000 0.793 87 P CB 0.628 32.295 31.700 -0.055 0.000 1.011 88 L N 2.144 123.284 121.223 -0.138 0.000 2.492 88 L HA -0.004 4.332 4.340 -0.008 0.000 0.280 88 L C -1.033 175.795 176.870 -0.071 0.000 1.240 88 L CA -0.946 53.831 54.840 -0.106 0.000 0.831 88 L CB -0.449 41.530 42.059 -0.133 0.000 1.100 88 L HN 0.395 nan 8.230 nan 0.000 0.505 89 P HA -0.173 nan 4.420 nan 0.000 0.214 89 P C 0.446 177.765 177.300 0.033 0.000 1.163 89 P CA 1.295 64.395 63.100 -0.000 0.000 0.889 89 P CB 0.177 31.881 31.700 0.007 0.000 0.790 90 D N -2.211 118.241 120.400 0.087 0.000 2.370 90 D HA 0.224 4.860 4.640 -0.008 0.000 0.230 90 D C 1.552 177.976 176.300 0.207 0.000 1.143 90 D CA 0.010 54.110 54.000 0.168 0.000 0.834 90 D CB -0.491 40.483 40.800 0.290 0.000 0.944 90 D HN -0.068 nan 8.370 nan 0.000 0.504 91 A N 1.352 124.206 122.820 0.056 0.000 1.896 91 A HA -0.285 4.030 4.320 -0.008 0.000 0.220 91 A C 2.080 179.686 177.584 0.036 0.000 1.206 91 A CA 2.033 54.026 52.037 -0.075 0.000 0.647 91 A CB -0.504 18.287 19.000 -0.349 0.000 0.828 91 A HN 0.386 nan 8.150 nan 0.000 0.455 92 E N 0.509 120.768 120.200 0.098 0.000 2.153 92 E HA -0.205 4.141 4.350 -0.008 0.000 0.194 92 E C 1.018 177.663 176.600 0.074 0.000 0.988 92 E CA 1.588 58.072 56.400 0.141 0.000 0.811 92 E CB -0.882 28.889 29.700 0.119 0.000 0.746 92 E HN 0.629 nan 8.360 nan 0.000 0.466 93 D N 0.199 120.609 120.400 0.017 0.000 2.144 93 D HA -0.118 4.517 4.640 -0.008 0.000 0.200 93 D C 1.337 177.515 176.300 -0.203 0.000 0.978 93 D CA 0.910 54.832 54.000 -0.130 0.000 0.833 93 D CB -0.415 40.255 40.800 -0.217 0.000 0.961 93 D HN 0.385 nan 8.370 nan 0.000 0.470 94 W N 1.392 122.676 121.300 -0.026 0.000 3.139 94 W HA 0.064 4.720 4.660 -0.006 0.000 0.260 94 W C 0.684 177.211 176.519 0.014 0.000 1.312 94 W CA -0.516 56.813 57.345 -0.027 0.000 1.606 94 W CB 0.248 29.668 29.460 -0.067 0.000 1.118 94 W HN -0.233 nan 8.180 nan 0.000 0.675 95 D N 0.311 120.847 120.400 0.226 0.000 2.382 95 D HA 0.181 4.816 4.640 -0.008 0.000 0.259 95 D C 1.317 177.711 176.300 0.156 0.000 1.224 95 D CA 1.703 55.834 54.000 0.217 0.000 0.894 95 D CB 0.862 41.812 40.800 0.249 0.000 1.127 95 D HN 0.342 nan 8.370 nan 0.000 0.487 96 G N 2.736 111.630 108.800 0.156 0.000 2.195 96 G HA2 -0.254 3.701 3.960 -0.008 0.000 0.246 96 G HA3 -0.254 3.701 3.960 -0.008 0.000 0.246 96 G C 0.469 175.436 174.900 0.112 0.000 0.984 96 G CA 0.155 45.325 45.100 0.116 0.000 0.633 96 G HN 0.565 nan 8.290 nan 0.000 0.525 97 V N 2.840 122.840 119.914 0.145 0.000 2.637 97 V HA 0.385 4.500 4.120 -0.008 0.000 0.296 97 V C 0.754 176.954 176.094 0.177 0.000 1.046 97 V CA -0.016 62.375 62.300 0.151 0.000 1.066 97 V CB 1.323 33.280 31.823 0.224 0.000 0.968 97 V HN 0.314 nan 8.190 nan 0.000 0.483 98 K N 2.654 123.141 120.400 0.145 0.000 2.132 98 K HA 0.583 4.898 4.320 -0.008 0.000 0.241 98 K C 1.065 177.765 176.600 0.166 0.000 1.000 98 K CA 0.022 56.394 56.287 0.141 0.000 0.911 98 K CB 0.897 33.459 32.500 0.103 0.000 1.093 98 K HN 1.000 nan 8.250 nan 0.000 0.460 99 G N 0.946 109.835 108.800 0.147 0.000 2.143 99 G HA2 -0.322 3.633 3.960 -0.008 0.000 0.248 99 G HA3 -0.322 3.633 3.960 -0.008 0.000 0.248 99 G C 0.656 175.656 174.900 0.166 0.000 0.991 99 G CA 0.618 45.799 45.100 0.136 0.000 0.689 99 G HN 0.597 nan 8.290 nan 0.000 0.522 100 K N -0.851 119.669 120.400 0.200 0.000 2.439 100 K HA 0.159 4.474 4.320 -0.008 0.000 0.197 100 K C 2.357 179.021 176.600 0.107 0.000 1.041 100 K CA 0.802 57.218 56.287 0.214 0.000 0.970 100 K CB -0.063 32.532 32.500 0.158 0.000 0.773 100 K HN 0.358 nan 8.250 nan 0.000 0.479 101 L N 2.153 123.424 121.223 0.081 0.000 2.191 101 L HA -0.216 4.119 4.340 -0.008 0.000 0.212 101 L C 2.341 179.171 176.870 -0.067 0.000 1.103 101 L CA 1.655 56.490 54.840 -0.009 0.000 0.769 101 L CB -0.487 41.559 42.059 -0.022 0.000 0.908 101 L HN 0.240 nan 8.230 nan 0.000 0.438 102 Q N -1.928 117.820 119.800 -0.087 0.000 2.234 102 Q HA -0.241 4.094 4.340 -0.008 0.000 0.206 102 Q C 1.094 176.932 176.000 -0.270 0.000 0.980 102 Q CA 2.201 57.891 55.803 -0.189 0.000 0.869 102 Q CB -0.612 27.985 28.738 -0.235 0.000 0.912 102 Q HN 0.609 nan 8.270 nan 0.000 0.436 103 H N -0.374 118.652 119.070 -0.074 0.000 2.529 103 H HA 0.240 4.791 4.556 -0.008 0.000 0.277 103 H C -0.476 174.782 175.328 -0.116 0.000 1.004 103 H CA -0.660 55.317 56.048 -0.119 0.000 1.167 103 H CB 0.467 30.084 29.762 -0.241 0.000 1.445 103 H HN 0.143 nan 8.280 nan 0.000 0.554 104 L N 2.266 123.480 121.223 -0.014 0.000 2.455 104 L HA 0.058 4.394 4.340 -0.008 0.000 0.272 104 L C -0.067 176.834 176.870 0.051 0.000 1.174 104 L CA 0.222 55.058 54.840 -0.007 0.000 0.869 104 L CB 0.455 42.479 42.059 -0.058 0.000 1.130 104 L HN 0.178 nan 8.230 nan 0.000 0.474 105 E N 5.329 125.588 120.200 0.098 0.000 2.166 105 E HA 0.352 4.697 4.350 -0.008 0.000 0.275 105 E C -0.606 176.128 176.600 0.223 0.000 0.941 105 E CA -0.836 55.625 56.400 0.102 0.000 0.784 105 E CB 1.835 31.555 29.700 0.034 0.000 1.115 105 E HN 0.534 nan 8.360 nan 0.000 0.399 106 R N 0.000 120.639 120.500 0.232 0.000 2.786 106 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 106 R CA 0.000 56.336 56.100 0.394 0.000 0.921 106 R CB 0.000 30.451 30.300 0.252 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535