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 5fd1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AFVVTDNCIK CKYTDCVEVC 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 0.000 177.660 177.584 0.127 0.000 1.274 1 A CA 0.000 52.115 52.037 0.130 0.000 0.836 1 A CB 0.000 19.044 19.000 0.074 0.000 0.831 2 F N 0.591 120.550 119.950 0.015 0.000 2.399 2 F HA 0.671 5.192 4.527 -0.010 0.000 0.328 2 F C 0.412 176.238 175.800 0.044 0.000 1.084 2 F CA -0.340 57.684 58.000 0.040 0.000 1.053 2 F CB 2.120 41.136 39.000 0.027 0.000 1.209 2 F HN 0.376 nan 8.300 nan 0.000 0.502 3 V N 3.053 123.092 119.914 0.208 0.000 2.656 3 V HA 0.411 4.526 4.120 -0.008 0.000 0.307 3 V C -0.770 175.469 176.094 0.242 0.000 1.051 3 V CA -0.977 61.438 62.300 0.191 0.000 0.893 3 V CB 1.912 33.836 31.823 0.168 0.000 0.999 3 V HN 0.433 nan 8.190 nan 0.000 0.426 4 V N 4.473 124.518 119.914 0.219 0.000 2.432 4 V HA 0.490 4.605 4.120 -0.008 0.000 0.275 4 V C 0.759 177.007 176.094 0.257 0.000 1.043 4 V CA 0.035 62.463 62.300 0.213 0.000 0.925 4 V CB 1.458 33.328 31.823 0.077 0.000 0.985 4 V HN 1.113 nan 8.190 nan 0.000 0.466 5 T N 0.041 114.662 114.554 0.112 0.000 2.864 5 T HA 0.273 4.618 4.350 -0.008 0.000 0.276 5 T C 0.980 175.382 174.700 -0.497 0.000 1.006 5 T CA 0.075 61.897 62.100 -0.464 0.000 0.970 5 T CB 0.799 69.500 68.868 -0.278 0.000 1.420 5 T HN 0.525 nan 8.240 nan 0.000 0.601 6 D N 0.178 120.047 120.400 -0.885 0.000 2.158 6 D HA -0.189 4.446 4.640 -0.008 0.000 0.197 6 D C 1.850 178.150 176.300 -0.001 0.000 0.995 6 D CA 1.339 55.142 54.000 -0.328 0.000 0.846 6 D CB -0.242 40.493 40.800 -0.107 0.000 0.941 6 D HN 0.529 nan 8.370 nan 0.000 0.456 7 N N -0.736 118.000 118.700 0.060 0.000 2.512 7 N HA -0.099 4.636 4.740 -0.008 0.000 0.183 7 N C 1.441 177.060 175.510 0.182 0.000 1.073 7 N CA 0.391 53.523 53.050 0.136 0.000 0.911 7 N CB -0.449 38.123 38.487 0.142 0.000 0.964 7 N HN 0.342 nan 8.380 nan 0.000 0.447 8 C N 0.091 119.532 119.300 0.235 0.000 2.425 8 C HA 0.123 4.578 4.460 -0.008 0.000 0.277 8 C C 1.018 176.177 174.990 0.281 0.000 1.280 8 C CA -0.316 58.880 59.018 0.297 0.000 1.744 8 C CB -1.099 26.884 27.740 0.406 0.000 1.989 8 C HN 0.317 nan 8.230 nan 0.000 0.491 9 I N 2.389 123.118 120.570 0.264 0.000 2.741 9 I HA 0.019 4.184 4.170 -0.008 0.000 0.288 9 I C 1.111 177.208 176.117 -0.034 0.000 1.192 9 I CA 0.772 62.138 61.300 0.110 0.000 1.426 9 I CB 0.231 38.208 38.000 -0.039 0.000 1.367 9 I HN 0.430 nan 8.210 nan 0.000 0.563 10 K N 2.404 122.730 120.400 -0.123 0.000 3.349 10 K HA -0.234 4.080 4.320 -0.008 0.000 0.310 10 K C 0.626 177.120 176.600 -0.176 0.000 1.267 10 K CA 0.976 57.086 56.287 -0.294 0.000 0.920 10 K CB -1.807 30.211 32.500 -0.804 0.000 1.240 10 K HN 0.773 nan 8.250 nan 0.000 0.453 11 C N 0.079 119.311 119.300 -0.113 0.000 2.617 11 C HA 0.106 4.561 4.460 -0.008 0.000 0.297 11 C C 1.106 175.891 174.990 -0.342 0.000 1.689 11 C CA 0.212 59.067 59.018 -0.272 0.000 2.073 11 C CB 0.026 27.678 27.740 -0.146 0.000 1.751 11 C HN 0.583 nan 8.230 nan 0.000 0.731 12 K N 0.368 120.695 120.400 -0.122 0.000 3.730 12 K HA -0.244 4.071 4.320 -0.008 0.000 0.276 12 K C -0.126 176.416 176.600 -0.097 0.000 0.904 12 K CA 0.150 56.401 56.287 -0.059 0.000 0.741 12 K CB -1.180 31.290 32.500 -0.051 0.000 1.542 12 K HN 0.708 nan 8.250 nan 0.000 0.446 13 Y N 0.238 120.524 120.300 -0.023 0.000 2.352 13 Y HA -0.189 4.356 4.550 -0.009 0.000 0.292 13 Y C 2.149 178.003 175.900 -0.078 0.000 1.136 13 Y CA 1.720 59.795 58.100 -0.041 0.000 1.227 13 Y CB 0.016 38.456 38.460 -0.035 0.000 0.991 13 Y HN 0.751 nan 8.280 nan 0.000 0.545 14 T N -3.839 110.740 114.554 0.040 0.000 6.500 14 T HA -0.348 3.997 4.350 -0.008 0.000 0.302 14 T C 0.824 175.446 174.700 -0.130 0.000 1.706 14 T CA 1.039 63.082 62.100 -0.095 0.000 2.745 14 T CB -1.919 66.890 68.868 -0.099 0.000 2.168 14 T HN 0.457 nan 8.240 nan 0.000 1.110 15 D N 0.955 121.308 120.400 -0.077 0.000 2.182 15 D HA -0.130 4.505 4.640 -0.008 0.000 0.201 15 D C 2.630 178.826 176.300 -0.173 0.000 0.986 15 D CA 1.798 55.733 54.000 -0.108 0.000 0.847 15 D CB -0.640 40.102 40.800 -0.098 0.000 0.942 15 D HN 0.999 nan 8.370 nan 0.000 0.467 16 C N 0.673 119.823 119.300 -0.250 0.000 2.403 16 C HA -0.106 4.349 4.460 -0.008 0.000 0.277 16 C C 2.884 177.576 174.990 -0.496 0.000 1.248 16 C CA 0.816 59.617 59.018 -0.362 0.000 1.762 16 C CB -1.592 25.840 27.740 -0.513 0.000 2.014 16 C HN 0.269 nan 8.230 nan 0.000 0.486 17 V N -0.105 119.464 119.914 -0.574 0.000 2.759 17 V HA -0.075 4.040 4.120 -0.008 0.000 0.256 17 V C 2.380 178.379 176.094 -0.157 0.000 1.080 17 V CA 2.294 64.342 62.300 -0.420 0.000 1.101 17 V CB -1.034 30.597 31.823 -0.320 0.000 0.698 17 V HN 0.533 nan 8.190 nan 0.000 0.477 18 E N 0.363 120.481 120.200 -0.137 0.000 2.110 18 E HA -0.112 4.233 4.350 -0.008 0.000 0.193 18 E C 2.023 178.593 176.600 -0.049 0.000 0.988 18 E CA 1.589 57.943 56.400 -0.077 0.000 0.804 18 E CB -0.162 29.496 29.700 -0.071 0.000 0.745 18 E HN 0.494 nan 8.360 nan 0.000 0.458 19 V N -0.403 119.482 119.914 -0.049 0.000 3.506 19 V HA 0.039 4.154 4.120 -0.008 0.000 0.263 19 V C 0.411 176.508 176.094 0.005 0.000 1.203 19 V CA 0.038 62.322 62.300 -0.027 0.000 1.133 19 V CB 0.134 31.931 31.823 -0.042 0.000 0.802 19 V HN 0.340 nan 8.190 nan 0.000 0.459 20 C N 4.029 123.361 119.300 0.053 0.000 2.657 20 C HA 0.259 4.713 4.460 -0.008 0.000 0.404 20 C C 0.210 175.228 174.990 0.045 0.000 1.369 20 C CA -0.918 58.161 59.018 0.102 0.000 1.665 20 C CB 0.401 28.299 27.740 0.263 0.000 2.453 20 C HN 0.509 nan 8.230 nan 0.000 0.599 21 P HA -0.061 nan 4.420 nan 0.000 0.225 21 P C 0.823 178.129 177.300 0.010 0.000 1.156 21 P CA 1.540 64.644 63.100 0.006 0.000 0.787 21 P CB -0.080 31.617 31.700 -0.004 0.000 0.802 22 V N -4.883 115.040 119.914 0.015 0.000 3.427 22 V HA 0.301 4.416 4.120 -0.008 0.000 0.305 22 V C -0.225 175.878 176.094 0.015 0.000 1.412 22 V CA -0.275 62.031 62.300 0.010 0.000 1.086 22 V CB -1.103 30.721 31.823 0.002 0.000 0.964 22 V HN -0.106 nan 8.190 nan 0.000 0.439 23 D N 1.452 121.873 120.400 0.035 0.000 2.737 23 D HA -0.190 4.445 4.640 -0.008 0.000 0.238 23 D C 0.712 177.013 176.300 0.002 0.000 1.157 23 D CA 1.280 55.302 54.000 0.037 0.000 0.694 23 D CB -1.283 39.514 40.800 -0.004 0.000 1.021 23 D HN 0.947 nan 8.370 nan 0.000 0.420 24 C N -1.008 118.301 119.300 0.015 0.000 2.563 24 C HA 0.527 4.982 4.460 -0.008 0.000 0.307 24 C C 0.569 175.534 174.990 -0.041 0.000 1.371 24 C CA -1.090 57.947 59.018 0.032 0.000 1.772 24 C CB -1.446 26.311 27.740 0.028 0.000 2.283 24 C HN 0.154 nan 8.230 nan 0.000 0.570 25 F N 1.145 121.057 119.950 -0.062 0.000 2.404 25 F HA 0.617 5.139 4.527 -0.008 0.000 0.339 25 F C 0.050 175.695 175.800 -0.258 0.000 1.105 25 F CA -0.287 57.700 58.000 -0.022 0.000 1.087 25 F CB 0.857 39.828 39.000 -0.048 0.000 1.143 25 F HN 0.162 nan 8.300 nan 0.000 0.491 26 Y N 0.883 121.351 120.300 0.280 0.000 2.425 26 Y HA 0.329 4.878 4.550 -0.002 0.000 0.344 26 Y C -0.289 175.779 175.900 0.281 0.000 0.969 26 Y CA -1.161 57.101 58.100 0.271 0.000 1.052 26 Y CB 1.797 40.439 38.460 0.304 0.000 1.215 26 Y HN 0.482 nan 8.280 nan 0.000 0.451 27 E N 1.622 121.942 120.200 0.200 0.000 2.175 27 E HA 0.626 4.971 4.350 -0.008 0.000 0.278 27 E C -0.458 175.748 176.600 -0.658 0.000 0.969 27 E CA -0.503 55.830 56.400 -0.111 0.000 0.796 27 E CB 1.103 30.733 29.700 -0.117 0.000 1.104 27 E HN 0.906 nan 8.360 nan 0.000 0.395 28 G N 3.516 111.596 108.800 -1.199 0.000 2.644 28 G HA2 0.330 4.285 3.960 -0.008 0.000 0.307 28 G HA3 0.330 4.285 3.960 -0.008 0.000 0.307 28 G C -2.093 172.376 174.900 -0.718 0.000 1.250 28 G CA -1.404 42.565 45.100 -1.884 0.000 0.996 28 G HN 0.380 nan 8.290 nan 0.000 0.489 29 P HA -0.104 nan 4.420 nan 0.000 0.216 29 P C 0.791 178.010 177.300 -0.135 0.000 1.153 29 P CA 1.718 64.694 63.100 -0.207 0.000 0.858 29 P CB 0.242 31.874 31.700 -0.113 0.000 0.789 30 N N -3.473 115.185 118.700 -0.070 0.000 2.390 30 N HA 0.148 4.883 4.740 -0.008 0.000 0.259 30 N C -0.768 174.837 175.510 0.158 0.000 1.395 30 N CA -0.457 52.587 53.050 -0.011 0.000 0.852 30 N CB -0.327 38.128 38.487 -0.054 0.000 1.371 30 N HN 0.026 nan 8.380 nan 0.000 0.491 31 F N 0.024 119.953 119.950 -0.035 0.000 2.703 31 F HA 0.630 5.150 4.527 -0.011 0.000 0.308 31 F C -2.176 173.709 175.800 0.141 0.000 1.126 31 F CA -1.146 56.926 58.000 0.119 0.000 0.959 31 F CB 0.980 40.160 39.000 0.300 0.000 1.297 31 F HN -0.134 nan 8.300 nan 0.000 0.441 32 L N 4.124 125.196 121.223 -0.251 0.000 2.333 32 L HA 0.870 5.205 4.340 -0.008 0.000 0.269 32 L C -0.739 175.919 176.870 -0.353 0.000 1.010 32 L CA -0.900 53.865 54.840 -0.124 0.000 0.818 32 L CB 2.046 44.122 42.059 0.029 0.000 1.306 32 L HN 0.543 nan 8.230 nan 0.000 0.430 33 V N -0.533 119.431 119.914 0.083 0.000 3.001 33 V HA 0.666 4.781 4.120 -0.008 0.000 0.314 33 V C -0.415 175.757 176.094 0.130 0.000 1.099 33 V CA -0.831 61.494 62.300 0.042 0.000 0.989 33 V CB 2.027 33.899 31.823 0.081 0.000 1.040 33 V HN 0.530 nan 8.190 nan 0.000 0.434 34 I N 2.324 122.891 120.570 -0.005 0.000 2.359 34 I HA 0.370 4.535 4.170 -0.008 0.000 0.294 34 I C -0.186 175.944 176.117 0.021 0.000 0.987 34 I CA -0.579 60.630 61.300 -0.152 0.000 1.225 34 I CB 1.201 39.054 38.000 -0.245 0.000 1.366 34 I HN 0.771 nan 8.210 nan 0.000 0.466 35 H N 8.989 128.076 119.070 0.028 0.000 2.944 35 H HA 0.156 4.705 4.556 -0.011 0.000 0.278 35 H C -1.763 173.553 175.328 -0.020 0.000 1.083 35 H CA -2.062 53.977 56.048 -0.016 0.000 1.479 35 H CB 1.314 31.079 29.762 0.006 0.000 1.486 35 H HN 0.372 nan 8.280 nan 0.000 0.493 36 P HA -0.132 nan 4.420 nan 0.000 0.218 36 P C 0.631 178.024 177.300 0.156 0.000 1.149 36 P CA 0.890 64.051 63.100 0.101 0.000 0.817 36 P CB 0.684 32.392 31.700 0.013 0.000 0.785 37 D N 0.371 120.937 120.400 0.276 0.000 2.149 37 D HA -0.099 4.536 4.640 -0.008 0.000 0.201 37 D C 1.948 178.280 176.300 0.053 0.000 0.972 37 D CA 1.033 55.117 54.000 0.140 0.000 0.835 37 D CB -0.307 40.572 40.800 0.132 0.000 0.966 37 D HN 0.384 nan 8.370 nan 0.000 0.476 38 E N -0.114 120.104 120.200 0.030 0.000 2.170 38 E HA -0.007 4.338 4.350 -0.008 0.000 0.191 38 E C 0.828 177.439 176.600 0.018 0.000 0.981 38 E CA -0.092 56.294 56.400 -0.024 0.000 0.830 38 E CB 0.217 29.868 29.700 -0.080 0.000 0.775 38 E HN 0.095 nan 8.360 nan 0.000 0.470 39 C N 2.045 121.372 119.300 0.046 0.000 2.634 39 C HA 0.045 4.500 4.460 -0.008 0.000 0.418 39 C C 1.656 176.675 174.990 0.048 0.000 1.373 39 C CA -0.346 58.693 59.018 0.035 0.000 1.756 39 C CB -0.737 27.040 27.740 0.062 0.000 2.589 39 C HN 0.467 nan 8.230 nan 0.000 0.602 40 I N 1.765 122.353 120.570 0.031 0.000 3.904 40 I HA 0.275 4.440 4.170 -0.008 0.000 0.333 40 I C 0.433 176.586 176.117 0.061 0.000 1.361 40 I CA 0.117 61.440 61.300 0.037 0.000 1.116 40 I CB -0.510 37.499 38.000 0.016 0.000 1.028 40 I HN 0.619 nan 8.210 nan 0.000 0.398 41 D N 1.677 122.141 120.400 0.107 0.000 2.837 41 D HA -0.224 4.411 4.640 -0.008 0.000 0.230 41 D C 1.521 177.859 176.300 0.064 0.000 1.152 41 D CA 1.193 55.320 54.000 0.212 0.000 0.736 41 D CB -1.278 39.681 40.800 0.265 0.000 1.084 41 D HN 0.833 nan 8.370 nan 0.000 0.429 42 C N -1.347 117.909 119.300 -0.073 0.000 2.472 42 C HA 0.456 4.911 4.460 -0.008 0.000 0.278 42 C C 2.095 176.970 174.990 -0.192 0.000 1.447 42 C CA 0.903 59.865 59.018 -0.094 0.000 1.773 42 C CB -0.506 27.186 27.740 -0.081 0.000 1.793 42 C HN 0.935 nan 8.230 nan 0.000 0.544 43 A N -0.208 122.304 122.820 -0.514 0.000 3.132 43 A HA -0.222 4.093 4.320 -0.008 0.000 0.266 43 A C 1.110 178.460 177.584 -0.390 0.000 1.216 43 A CA 1.357 52.956 52.037 -0.731 0.000 0.985 43 A CB -2.104 16.789 19.000 -0.178 0.000 1.102 43 A HN 0.646 nan 8.150 nan 0.000 0.833 44 L N -0.304 120.763 121.223 -0.261 0.000 2.201 44 L HA -0.150 4.185 4.340 -0.008 0.000 0.212 44 L C 2.780 179.579 176.870 -0.117 0.000 1.105 44 L CA 2.299 57.053 54.840 -0.142 0.000 0.775 44 L CB -1.162 40.840 42.059 -0.094 0.000 0.913 44 L HN 1.041 nan 8.230 nan 0.000 0.440 45 C N -1.396 117.825 119.300 -0.132 0.000 2.467 45 C HA -0.020 4.435 4.460 -0.008 0.000 0.279 45 C C 2.403 177.366 174.990 -0.046 0.000 1.347 45 C CA 0.324 59.319 59.018 -0.038 0.000 1.748 45 C CB -1.262 26.558 27.740 0.132 0.000 1.977 45 C HN 0.679 nan 8.230 nan 0.000 0.501 46 E N 2.465 122.619 120.200 -0.077 0.000 2.274 46 E HA -0.006 4.339 4.350 -0.008 0.000 0.194 46 E C -0.755 175.815 176.600 -0.049 0.000 0.996 46 E CA 0.809 57.197 56.400 -0.021 0.000 0.840 46 E CB -1.291 28.454 29.700 0.075 0.000 0.772 46 E HN 0.454 nan 8.360 nan 0.000 0.491 47 P HA -0.075 nan 4.420 nan 0.000 0.225 47 P C 0.869 178.127 177.300 -0.069 0.000 1.156 47 P CA 0.900 63.966 63.100 -0.055 0.000 0.787 47 P CB 0.208 31.881 31.700 -0.045 0.000 0.802 48 E N -1.110 119.046 120.200 -0.073 0.000 2.299 48 E HA -0.043 4.302 4.350 -0.008 0.000 0.193 48 E C 0.588 177.123 176.600 -0.108 0.000 0.998 48 E CA 0.171 56.518 56.400 -0.088 0.000 0.851 48 E CB -0.962 28.685 29.700 -0.087 0.000 0.795 48 E HN 0.162 nan 8.360 nan 0.000 0.492 49 C N 3.259 122.503 119.300 -0.093 0.000 2.657 49 C HA 0.110 4.565 4.460 -0.008 0.000 0.404 49 C C -1.099 173.796 174.990 -0.159 0.000 1.369 49 C CA -1.560 57.400 59.018 -0.097 0.000 1.665 49 C CB 0.065 27.779 27.740 -0.043 0.000 2.453 49 C HN 0.092 nan 8.230 nan 0.000 0.599 50 P HA -0.074 nan 4.420 nan 0.000 0.216 50 P C 1.186 178.347 177.300 -0.231 0.000 1.150 50 P CA 1.887 64.730 63.100 -0.429 0.000 0.837 50 P CB 0.069 31.156 31.700 -1.022 0.000 0.786 51 A N -1.086 121.685 122.820 -0.082 0.000 2.235 51 A HA -0.067 4.248 4.320 -0.008 0.000 0.208 51 A C 0.760 178.370 177.584 0.043 0.000 1.172 51 A CA 0.350 52.446 52.037 0.098 0.000 0.786 51 A CB -0.855 18.303 19.000 0.263 0.000 0.804 51 A HN 0.027 nan 8.150 nan 0.000 0.479 52 Q N -2.103 117.679 119.800 -0.031 0.000 2.395 52 Q HA -0.281 4.054 4.340 -0.008 0.000 0.326 52 Q C 0.920 176.851 176.000 -0.114 0.000 1.302 52 Q CA 0.824 56.574 55.803 -0.088 0.000 0.949 52 Q CB -2.128 26.568 28.738 -0.071 0.000 1.204 52 Q HN 0.843 nan 8.270 nan 0.000 0.444 53 A N -0.758 122.037 122.820 -0.042 0.000 2.267 53 A HA 0.243 4.557 4.320 -0.008 0.000 0.213 53 A C 0.891 178.463 177.584 -0.020 0.000 1.192 53 A CA -0.089 51.968 52.037 0.033 0.000 0.851 53 A CB 0.551 19.629 19.000 0.129 0.000 0.881 53 A HN 0.379 nan 8.150 nan 0.000 0.494 54 I N 0.190 120.680 120.570 -0.133 0.000 2.396 54 I HA 0.423 4.588 4.170 -0.008 0.000 0.292 54 I C -0.957 174.980 176.117 -0.300 0.000 0.999 54 I CA -0.238 61.053 61.300 -0.016 0.000 1.310 54 I CB 1.142 39.221 38.000 0.132 0.000 1.404 54 I HN 0.117 nan 8.210 nan 0.000 0.496 55 F N 2.905 122.943 119.950 0.147 0.000 2.588 55 F HA 0.287 4.808 4.527 -0.009 0.000 0.310 55 F C 0.497 176.134 175.800 -0.270 0.000 1.082 55 F CA -0.747 57.260 58.000 0.012 0.000 0.929 55 F CB 1.914 40.895 39.000 -0.032 0.000 1.254 55 F HN 0.265 nan 8.300 nan 0.000 0.455 56 S N 1.271 116.697 115.700 -0.457 0.000 2.560 56 S HA -0.017 4.448 4.470 -0.008 0.000 0.284 56 S C 1.339 175.732 174.600 -0.345 0.000 1.327 56 S CA -0.134 57.453 58.200 -1.022 0.000 1.055 56 S CB 0.623 63.395 63.200 -0.712 0.000 0.868 56 S HN 0.871 nan 8.310 nan 0.000 0.506 57 E N 2.563 122.589 120.200 -0.290 0.000 2.097 57 E HA -0.261 4.084 4.350 -0.008 0.000 0.196 57 E C 0.935 177.484 176.600 -0.084 0.000 1.000 57 E CA 2.087 58.421 56.400 -0.111 0.000 0.804 57 E CB -0.228 29.422 29.700 -0.083 0.000 0.740 57 E HN 0.943 nan 8.360 nan 0.000 0.454 58 D N -0.766 119.574 120.400 -0.099 0.000 2.363 58 D HA -0.087 4.547 4.640 -0.008 0.000 0.226 58 D C 0.834 177.102 176.300 -0.054 0.000 1.020 58 D CA 0.546 54.507 54.000 -0.065 0.000 0.892 58 D CB 0.073 40.841 40.800 -0.054 0.000 0.900 58 D HN 0.290 nan 8.370 nan 0.000 0.531 59 E N -0.092 120.076 120.200 -0.054 0.000 2.583 59 E HA 0.136 4.481 4.350 -0.008 0.000 0.213 59 E C -0.309 176.219 176.600 -0.121 0.000 0.989 59 E CA -0.250 56.140 56.400 -0.018 0.000 0.991 59 E CB 1.308 31.060 29.700 0.087 0.000 1.040 59 E HN 0.075 nan 8.360 nan 0.000 0.481 60 V N 3.870 123.680 119.914 -0.173 0.000 2.540 60 V HA -0.000 4.115 4.120 -0.008 0.000 0.297 60 V C -2.010 173.871 176.094 -0.354 0.000 1.024 60 V CA -0.887 61.197 62.300 -0.361 0.000 1.105 60 V CB 0.039 31.778 31.823 -0.139 0.000 0.938 60 V HN 0.043 nan 8.190 nan 0.000 0.482 61 P HA -0.002 nan 4.420 nan 0.000 0.268 61 P C 0.972 178.185 177.300 -0.145 0.000 1.208 61 P CA -0.034 62.900 63.100 -0.276 0.000 0.777 61 P CB 0.539 32.064 31.700 -0.293 0.000 0.875 62 E N 2.398 122.547 120.200 -0.086 0.000 2.070 62 E HA -0.260 4.085 4.350 -0.008 0.000 0.197 62 E C 0.898 177.483 176.600 -0.025 0.000 1.004 62 E CA 1.833 58.205 56.400 -0.047 0.000 0.805 62 E CB -0.324 29.355 29.700 -0.034 0.000 0.744 62 E HN 0.533 nan 8.360 nan 0.000 0.451 63 D N -0.943 119.445 120.400 -0.019 0.000 2.352 63 D HA -0.114 4.521 4.640 -0.008 0.000 0.232 63 D C 1.310 177.643 176.300 0.056 0.000 1.055 63 D CA 0.278 54.286 54.000 0.013 0.000 0.891 63 D CB -0.219 40.590 40.800 0.015 0.000 0.897 63 D HN 0.265 nan 8.370 nan 0.000 0.529 64 M N -0.265 119.366 119.600 0.053 0.000 2.502 64 M HA 0.112 4.587 4.480 -0.008 0.000 0.351 64 M C 1.021 177.451 176.300 0.215 0.000 1.118 64 M CA -0.319 55.101 55.300 0.200 0.000 0.952 64 M CB 0.970 33.604 32.600 0.056 0.000 1.424 64 M HN -0.194 nan 8.290 nan 0.000 0.529 65 Q N 1.025 120.873 119.800 0.080 0.000 2.297 65 Q HA -0.184 4.151 4.340 -0.008 0.000 0.208 65 Q C 1.200 177.230 176.000 0.049 0.000 0.981 65 Q CA 1.597 57.428 55.803 0.046 0.000 0.876 65 Q CB -0.110 28.630 28.738 0.002 0.000 0.921 65 Q HN 0.583 nan 8.270 nan 0.000 0.446 66 E N -0.194 120.015 120.200 0.014 0.000 2.153 66 E HA -0.137 4.208 4.350 -0.008 0.000 0.194 66 E C 1.565 178.079 176.600 -0.143 0.000 0.988 66 E CA 0.771 57.099 56.400 -0.119 0.000 0.811 66 E CB -0.646 28.881 29.700 -0.289 0.000 0.746 66 E HN 0.330 nan 8.360 nan 0.000 0.466 67 F N 0.510 120.471 119.950 0.019 0.000 2.365 67 F HA -0.019 4.503 4.527 -0.007 0.000 0.300 67 F C 1.873 177.712 175.800 0.064 0.000 1.090 67 F CA 0.648 58.692 58.000 0.073 0.000 1.408 67 F CB -0.256 38.823 39.000 0.131 0.000 1.060 67 F HN -0.020 nan 8.300 nan 0.000 0.534 68 I N -0.423 120.251 120.570 0.174 0.000 2.142 68 I HA -0.331 3.834 4.170 -0.008 0.000 0.240 68 I C 2.579 178.717 176.117 0.036 0.000 1.078 68 I CA 1.572 62.928 61.300 0.094 0.000 1.343 68 I CB -0.605 37.423 38.000 0.047 0.000 1.046 68 I HN 0.144 nan 8.210 nan 0.000 0.405 69 Q N 0.913 120.710 119.800 -0.006 0.000 2.119 69 Q HA -0.183 4.152 4.340 -0.008 0.000 0.201 69 Q C 2.428 178.389 176.000 -0.065 0.000 0.972 69 Q CA 1.250 57.024 55.803 -0.047 0.000 0.847 69 Q CB 0.069 28.768 28.738 -0.064 0.000 0.903 69 Q HN 0.517 nan 8.270 nan 0.000 0.433 70 L N 0.708 121.895 121.223 -0.060 0.000 2.046 70 L HA -0.229 4.106 4.340 -0.008 0.000 0.208 70 L C 2.053 178.912 176.870 -0.019 0.000 1.077 70 L CA 1.337 56.135 54.840 -0.069 0.000 0.747 70 L CB -0.512 41.490 42.059 -0.096 0.000 0.896 70 L HN 0.431 nan 8.230 nan 0.000 0.432 71 N N -0.374 118.366 118.700 0.067 0.000 2.120 71 N HA -0.187 4.548 4.740 -0.008 0.000 0.188 71 N C 1.787 177.231 175.510 -0.109 0.000 1.024 71 N CA 1.349 54.419 53.050 0.033 0.000 0.852 71 N CB 0.020 38.560 38.487 0.088 0.000 1.003 71 N HN 0.355 nan 8.380 nan 0.000 0.424 72 A N 1.957 124.704 122.820 -0.122 0.000 1.877 72 A HA -0.152 4.163 4.320 -0.008 0.000 0.216 72 A C 2.092 179.524 177.584 -0.254 0.000 1.186 72 A CA 1.238 53.151 52.037 -0.206 0.000 0.620 72 A CB -0.319 18.599 19.000 -0.137 0.000 0.822 72 A HN 0.208 nan 8.150 nan 0.000 0.443 73 E N 0.051 120.129 120.200 -0.203 0.000 2.047 73 E HA -0.118 4.227 4.350 -0.008 0.000 0.191 73 E C 2.068 178.493 176.600 -0.291 0.000 0.987 73 E CA 1.079 57.349 56.400 -0.216 0.000 0.799 73 E CB -0.449 29.141 29.700 -0.183 0.000 0.752 73 E HN 0.659 nan 8.360 nan 0.000 0.449 74 L N 0.557 121.561 121.223 -0.365 0.000 2.291 74 L HA -0.040 4.295 4.340 -0.008 0.000 0.214 74 L C 2.450 179.051 176.870 -0.449 0.000 1.120 74 L CA 0.627 55.097 54.840 -0.616 0.000 0.799 74 L CB -0.414 41.048 42.059 -0.996 0.000 0.925 74 L HN 0.039 nan 8.230 nan 0.000 0.446 75 A N -0.300 122.322 122.820 -0.330 0.000 2.015 75 A HA -0.147 4.167 4.320 -0.008 0.000 0.219 75 A C 2.139 179.444 177.584 -0.465 0.000 1.163 75 A CA 1.165 52.973 52.037 -0.380 0.000 0.646 75 A CB -0.189 18.481 19.000 -0.549 0.000 0.806 75 A HN 0.306 nan 8.150 nan 0.000 0.448 76 E N -0.303 119.690 120.200 -0.345 0.000 2.274 76 E HA -0.079 4.266 4.350 -0.008 0.000 0.194 76 E C 1.979 178.511 176.600 -0.113 0.000 0.996 76 E CA 1.563 57.839 56.400 -0.208 0.000 0.840 76 E CB -0.143 29.453 29.700 -0.174 0.000 0.772 76 E HN 0.685 nan 8.360 nan 0.000 0.491 77 V N -4.067 115.777 119.914 -0.118 0.000 3.570 77 V HA 0.223 4.338 4.120 -0.008 0.000 0.257 77 V C 0.623 176.839 176.094 0.203 0.000 1.272 77 V CA -0.409 61.887 62.300 -0.006 0.000 1.079 77 V CB -0.088 31.689 31.823 -0.077 0.000 0.829 77 V HN -0.051 nan 8.190 nan 0.000 0.454 78 W N 2.625 123.974 121.300 0.081 0.000 2.313 78 W HA 0.584 5.242 4.660 -0.003 0.000 0.328 78 W C -2.305 174.371 176.519 0.262 0.000 1.197 78 W CA -2.850 54.588 57.345 0.154 0.000 1.235 78 W CB 0.140 29.707 29.460 0.178 0.000 1.158 78 W HN 0.069 nan 8.180 nan 0.000 0.578 79 P HA -0.053 nan 4.420 nan 0.000 0.271 79 P C -0.119 177.319 177.300 0.230 0.000 1.218 79 P CA -0.072 63.198 63.100 0.283 0.000 0.780 79 P CB 0.814 32.592 31.700 0.129 0.000 0.901 80 N N 2.054 120.794 118.700 0.066 0.000 2.458 80 N HA 0.089 4.824 4.740 -0.008 0.000 0.258 80 N C -0.442 174.956 175.510 -0.185 0.000 1.219 80 N CA -0.243 52.585 53.050 -0.370 0.000 0.902 80 N CB 0.282 38.591 38.487 -0.296 0.000 1.076 80 N HN 0.418 nan 8.380 nan 0.000 0.455 81 I N 2.951 123.407 120.570 -0.190 0.000 2.406 81 I HA 0.169 4.334 4.170 -0.008 0.000 0.290 81 I C 0.913 176.979 176.117 -0.085 0.000 0.999 81 I CA -0.334 60.907 61.300 -0.097 0.000 1.124 81 I CB 1.520 39.478 38.000 -0.071 0.000 1.289 81 I HN 0.694 nan 8.210 nan 0.000 0.441 82 T N 1.690 116.203 114.554 -0.068 0.000 2.975 82 T HA 0.354 4.699 4.350 -0.008 0.000 0.257 82 T C 0.344 175.012 174.700 -0.054 0.000 1.003 82 T CA -0.181 61.889 62.100 -0.051 0.000 0.932 82 T CB 0.083 68.926 68.868 -0.041 0.000 1.087 82 T HN 0.581 nan 8.240 nan 0.000 0.512 83 E N 1.546 121.711 120.200 -0.059 0.000 2.183 83 E HA 0.367 4.712 4.350 -0.008 0.000 0.271 83 E C -0.798 175.759 176.600 -0.071 0.000 0.919 83 E CA -0.847 55.519 56.400 -0.057 0.000 0.781 83 E CB 2.230 31.904 29.700 -0.045 0.000 1.140 83 E HN 0.182 nan 8.360 nan 0.000 0.402 84 K N 3.148 123.504 120.400 -0.073 0.000 2.469 84 K HA -0.018 4.297 4.320 -0.008 0.000 0.274 84 K C -0.033 176.534 176.600 -0.054 0.000 0.983 84 K CA 0.561 56.804 56.287 -0.073 0.000 0.974 84 K CB 0.530 32.993 32.500 -0.061 0.000 0.913 84 K HN 0.544 nan 8.250 nan 0.000 0.493 85 K N 2.027 122.397 120.400 -0.049 0.000 2.213 85 K HA 0.282 4.597 4.320 -0.008 0.000 0.254 85 K C -0.993 175.592 176.600 -0.026 0.000 1.062 85 K CA -0.917 55.347 56.287 -0.038 0.000 0.884 85 K CB 0.645 33.117 32.500 -0.047 0.000 1.437 85 K HN 0.394 nan 8.250 nan 0.000 0.464 86 D N 1.990 122.376 120.400 -0.023 0.000 2.372 86 D HA 0.241 4.875 4.640 -0.008 0.000 0.243 86 D C -2.104 174.181 176.300 -0.024 0.000 1.121 86 D CA -0.831 53.162 54.000 -0.012 0.000 0.898 86 D CB 1.065 41.857 40.800 -0.015 0.000 1.202 86 D HN 0.227 nan 8.370 nan 0.000 0.428 87 P HA 0.044 nan 4.420 nan 0.000 0.269 87 P C 0.076 177.312 177.300 -0.107 0.000 1.215 87 P CA -0.197 62.848 63.100 -0.091 0.000 0.780 87 P CB 0.643 32.296 31.700 -0.078 0.000 0.898 88 L N 3.806 124.936 121.223 -0.154 0.000 2.499 88 L HA -0.018 4.317 4.340 -0.008 0.000 0.281 88 L C -1.070 175.754 176.870 -0.076 0.000 1.234 88 L CA -0.934 53.840 54.840 -0.110 0.000 0.839 88 L CB -0.163 41.819 42.059 -0.128 0.000 1.104 88 L HN 0.405 nan 8.230 nan 0.000 0.500 89 P HA -0.115 nan 4.420 nan 0.000 0.215 89 P C 0.095 177.403 177.300 0.014 0.000 1.153 89 P CA 1.160 64.255 63.100 -0.008 0.000 0.853 89 P CB 0.210 31.910 31.700 0.000 0.000 0.788 90 D N -1.927 118.500 120.400 0.046 0.000 2.525 90 D HA 0.261 4.896 4.640 -0.008 0.000 0.229 90 D C 1.472 177.856 176.300 0.140 0.000 1.202 90 D CA -0.113 53.947 54.000 0.101 0.000 0.828 90 D CB -0.450 40.452 40.800 0.170 0.000 1.008 90 D HN -0.050 nan 8.370 nan 0.000 0.493 91 A N 0.841 123.672 122.820 0.018 0.000 1.948 91 A HA -0.235 4.080 4.320 -0.008 0.000 0.220 91 A C 1.848 179.452 177.584 0.033 0.000 1.177 91 A CA 1.517 53.511 52.037 -0.072 0.000 0.636 91 A CB -0.187 18.573 19.000 -0.401 0.000 0.815 91 A HN 0.254 nan 8.150 nan 0.000 0.449 92 E N 0.120 120.365 120.200 0.075 0.000 2.478 92 E HA 0.008 4.353 4.350 -0.008 0.000 0.194 92 E C 0.684 177.319 176.600 0.058 0.000 1.045 92 E CA 0.786 57.257 56.400 0.118 0.000 0.868 92 E CB -0.365 29.412 29.700 0.129 0.000 0.885 92 E HN 0.495 nan 8.360 nan 0.000 0.505 93 D N 0.346 120.752 120.400 0.009 0.000 2.149 93 D HA -0.104 4.531 4.640 -0.008 0.000 0.201 93 D C 0.807 176.983 176.300 -0.206 0.000 0.972 93 D CA 0.922 54.840 54.000 -0.136 0.000 0.835 93 D CB -0.265 40.388 40.800 -0.246 0.000 0.966 93 D HN 0.376 nan 8.370 nan 0.000 0.476 94 W N 1.219 122.505 121.300 -0.023 0.000 2.863 94 W HA 0.036 4.692 4.660 -0.006 0.000 0.258 94 W C 0.587 177.116 176.519 0.017 0.000 1.298 94 W CA -0.511 56.821 57.345 -0.023 0.000 1.451 94 W CB 0.208 29.632 29.460 -0.060 0.000 1.107 94 W HN -0.219 nan 8.180 nan 0.000 0.641 95 D N 0.380 120.915 120.400 0.224 0.000 2.368 95 D HA 0.170 4.805 4.640 -0.008 0.000 0.268 95 D C 1.213 177.604 176.300 0.153 0.000 1.298 95 D CA 1.752 55.878 54.000 0.209 0.000 0.938 95 D CB 0.388 41.334 40.800 0.242 0.000 1.101 95 D HN 0.323 nan 8.370 nan 0.000 0.509 96 G N 2.587 111.478 108.800 0.153 0.000 2.211 96 G HA2 -0.220 3.734 3.960 -0.008 0.000 0.201 96 G HA3 -0.220 3.734 3.960 -0.008 0.000 0.201 96 G C 0.352 175.319 174.900 0.110 0.000 0.997 96 G CA -0.000 45.168 45.100 0.113 0.000 0.652 96 G HN 0.549 nan 8.290 nan 0.000 0.500 97 V N 2.826 122.827 119.914 0.145 0.000 2.572 97 V HA 0.410 4.525 4.120 -0.008 0.000 0.291 97 V C 1.024 177.225 176.094 0.177 0.000 1.039 97 V CA 0.738 63.133 62.300 0.157 0.000 1.055 97 V CB 1.108 33.083 31.823 0.253 0.000 0.969 97 V HN 0.712 nan 8.190 nan 0.000 0.482 98 K N 3.719 124.204 120.400 0.142 0.000 2.098 98 K HA 0.676 4.991 4.320 -0.008 0.000 0.257 98 K C 0.735 177.431 176.600 0.159 0.000 0.999 98 K CA 0.142 56.509 56.287 0.134 0.000 0.924 98 K CB 1.108 33.666 32.500 0.097 0.000 1.028 98 K HN 0.988 nan 8.250 nan 0.000 0.466 99 G N 1.244 110.132 108.800 0.147 0.000 2.182 99 G HA2 -0.268 3.687 3.960 -0.008 0.000 0.248 99 G HA3 -0.268 3.687 3.960 -0.008 0.000 0.248 99 G C 0.304 175.307 174.900 0.172 0.000 1.042 99 G CA 0.471 45.655 45.100 0.140 0.000 0.775 99 G HN 0.700 nan 8.290 nan 0.000 0.501 100 K N -0.863 119.660 120.400 0.204 0.000 2.486 100 K HA 0.209 4.524 4.320 -0.008 0.000 0.194 100 K C 2.386 179.065 176.600 0.131 0.000 1.033 100 K CA 0.568 57.000 56.287 0.242 0.000 1.004 100 K CB 0.019 32.628 32.500 0.182 0.000 0.798 100 K HN 0.371 nan 8.250 nan 0.000 0.495 101 L N 2.302 123.583 121.223 0.097 0.000 2.127 101 L HA -0.241 4.094 4.340 -0.008 0.000 0.211 101 L C 2.303 179.122 176.870 -0.085 0.000 1.089 101 L CA 1.756 56.599 54.840 0.006 0.000 0.757 101 L CB -0.413 41.642 42.059 -0.006 0.000 0.899 101 L HN 0.239 nan 8.230 nan 0.000 0.434 102 Q N -2.274 117.448 119.800 -0.131 0.000 2.364 102 Q HA -0.213 4.122 4.340 -0.008 0.000 0.207 102 Q C 1.224 177.022 176.000 -0.337 0.000 0.970 102 Q CA 1.952 57.615 55.803 -0.234 0.000 0.888 102 Q CB -0.600 27.977 28.738 -0.268 0.000 0.951 102 Q HN 0.623 nan 8.270 nan 0.000 0.469 103 H N -0.181 118.845 119.070 -0.074 0.000 2.539 103 H HA 0.251 4.801 4.556 -0.009 0.000 0.269 103 H C -0.120 175.140 175.328 -0.113 0.000 0.980 103 H CA -0.538 55.437 56.048 -0.121 0.000 1.152 103 H CB 0.406 30.021 29.762 -0.245 0.000 1.407 103 H HN 0.139 nan 8.280 nan 0.000 0.564 104 L N 2.164 123.376 121.223 -0.019 0.000 2.490 104 L HA 0.016 4.351 4.340 -0.008 0.000 0.274 104 L C -0.178 176.725 176.870 0.055 0.000 1.201 104 L CA 0.431 55.268 54.840 -0.006 0.000 0.869 104 L CB 0.548 42.568 42.059 -0.065 0.000 1.123 104 L HN 0.223 nan 8.230 nan 0.000 0.484 105 E N 4.804 125.072 120.200 0.113 0.000 2.183 105 E HA 0.395 4.740 4.350 -0.008 0.000 0.271 105 E C -0.773 175.982 176.600 0.258 0.000 0.919 105 E CA -0.903 55.571 56.400 0.123 0.000 0.781 105 E CB 1.880 31.619 29.700 0.066 0.000 1.140 105 E HN 0.536 nan 8.360 nan 0.000 0.402 106 R N 0.000 120.650 120.500 0.250 0.000 2.786 106 R HA 0.000 4.335 4.340 -0.008 0.000 0.208 106 R CA 0.000 56.337 56.100 0.396 0.000 0.921 106 R CB 0.000 30.439 30.300 0.232 0.000 0.687 106 R HN 0.000 nan 8.270 nan 0.000 0.535