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 2ein_1_R DATA FIRST_RESID 5 DATA SEQUENCE HETDEEFDAR WVTYFNKPDI DAWELRKGMN TLVGYDLVPE PKIIDAALRA DATA SEQUENCE CRRLNDFASA VRILEVVKDK AGPHKEIYPY VIQELRPTLN ELGISTPEEL DATA SEQUENCE GLDKV 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 5 H HA 0.000 nan 4.556 nan 0.000 0.296 5 H C 0.000 175.346 175.328 0.031 0.000 0.993 5 H CA 0.000 56.064 56.048 0.026 0.000 1.023 5 H CB 0.000 29.770 29.762 0.014 0.000 1.292 6 E N 0.888 121.183 120.200 0.158 0.000 2.430 6 E HA 0.365 4.715 4.350 0.000 0.000 0.279 6 E C -0.753 175.922 176.600 0.125 0.000 1.003 6 E CA -0.639 55.817 56.400 0.093 0.000 0.801 6 E CB 2.591 32.320 29.700 0.049 0.000 1.313 6 E HN 0.471 nan 8.360 nan 0.000 0.459 7 T N -0.771 113.836 114.554 0.088 0.000 2.748 7 T HA 0.051 4.401 4.350 0.000 0.000 0.304 7 T C 0.475 175.235 174.700 0.101 0.000 1.041 7 T CA 0.030 62.174 62.100 0.074 0.000 1.033 7 T CB 0.445 69.348 68.868 0.057 0.000 0.995 7 T HN 0.430 nan 8.240 nan 0.000 0.536 8 D N 0.914 121.357 120.400 0.071 0.000 2.084 8 D HA -0.077 4.563 4.640 0.000 0.000 0.194 8 D C 2.064 178.460 176.300 0.160 0.000 0.990 8 D CA 1.446 55.500 54.000 0.090 0.000 0.826 8 D CB -0.412 40.413 40.800 0.041 0.000 0.971 8 D HN 0.744 nan 8.370 nan 0.000 0.453 9 E N 1.040 121.307 120.200 0.112 0.000 2.130 9 E HA -0.173 4.177 4.350 0.000 0.000 0.196 9 E C 1.982 178.653 176.600 0.119 0.000 0.998 9 E CA 0.947 57.410 56.400 0.106 0.000 0.806 9 E CB -0.223 29.518 29.700 0.070 0.000 0.738 9 E HN 0.453 nan 8.360 nan 0.000 0.459 10 E N -0.498 119.775 120.200 0.122 0.000 2.106 10 E HA -0.141 4.209 4.350 0.000 0.000 0.192 10 E C 1.755 178.444 176.600 0.148 0.000 0.984 10 E CA 0.773 57.237 56.400 0.106 0.000 0.806 10 E CB -0.188 29.563 29.700 0.084 0.000 0.750 10 E HN 0.290 nan 8.360 nan 0.000 0.458 11 F N 2.202 122.188 119.950 0.059 0.000 2.113 11 F HA -0.204 4.323 4.527 0.000 0.000 0.297 11 F C 1.730 177.633 175.800 0.171 0.000 1.103 11 F CA 1.458 59.520 58.000 0.104 0.000 1.248 11 F CB 0.004 39.053 39.000 0.082 0.000 0.999 11 F HN -0.114 nan 8.300 nan 0.000 0.475 12 D N 0.998 121.544 120.400 0.243 0.000 2.106 12 D HA -0.256 4.384 4.640 0.000 0.000 0.191 12 D C 2.422 178.755 176.300 0.055 0.000 0.997 12 D CA 1.782 55.859 54.000 0.128 0.000 0.834 12 D CB -0.924 39.979 40.800 0.171 0.000 0.956 12 D HN 0.419 nan 8.370 nan 0.000 0.448 13 A N 1.405 124.257 122.820 0.054 0.000 1.873 13 A HA -0.252 4.068 4.320 0.000 0.000 0.218 13 A C 2.196 179.767 177.584 -0.022 0.000 1.193 13 A CA 1.766 53.819 52.037 0.027 0.000 0.629 13 A CB -0.606 18.409 19.000 0.025 0.000 0.826 13 A HN 0.154 nan 8.150 nan 0.000 0.447 14 R N -1.956 118.492 120.500 -0.087 0.000 2.103 14 R HA -0.247 4.093 4.340 0.000 0.000 0.242 14 R C 2.043 178.150 176.300 -0.321 0.000 1.142 14 R CA 1.968 57.939 56.100 -0.214 0.000 0.960 14 R CB -0.413 29.700 30.300 -0.311 0.000 0.858 14 R HN 0.777 nan 8.270 nan 0.000 0.439 15 W N -0.170 120.965 121.300 -0.274 0.000 2.453 15 W HA -0.081 4.579 4.660 0.000 0.000 0.289 15 W C 2.222 178.752 176.519 0.019 0.000 1.215 15 W CA 0.488 57.692 57.345 -0.236 0.000 1.297 15 W CB -0.407 28.818 29.460 -0.392 0.000 1.113 15 W HN -0.176 nan 8.180 nan 0.000 0.551 16 V N -0.145 119.898 119.914 0.215 0.000 2.261 16 V HA -0.324 3.796 4.120 0.000 0.000 0.246 16 V C 2.117 178.308 176.094 0.161 0.000 1.047 16 V CA 2.435 64.869 62.300 0.223 0.000 1.015 16 V CB -1.452 30.453 31.823 0.135 0.000 0.642 16 V HN 0.128 nan 8.190 nan 0.000 0.446 17 T N -0.974 113.617 114.554 0.063 0.000 2.803 17 T HA -0.261 4.089 4.350 0.000 0.000 0.269 17 T C 1.665 176.353 174.700 -0.019 0.000 1.052 17 T CA 2.179 64.285 62.100 0.010 0.000 1.136 17 T CB -0.386 68.465 68.868 -0.030 0.000 0.864 17 T HN 0.617 nan 8.240 nan 0.000 0.467 18 Y N 0.725 120.904 120.300 -0.201 0.000 2.114 18 Y HA -0.089 4.461 4.550 0.000 0.000 0.284 18 Y C 1.701 177.477 175.900 -0.207 0.000 1.143 18 Y CA 1.322 59.218 58.100 -0.340 0.000 1.135 18 Y CB -0.485 37.548 38.460 -0.711 0.000 0.980 18 Y HN 0.253 nan 8.280 nan 0.000 0.499 19 F N -0.106 119.934 119.950 0.149 0.000 2.661 19 F HA -0.067 4.460 4.527 0.000 0.000 0.298 19 F C 1.578 177.380 175.800 0.005 0.000 1.137 19 F CA 0.348 58.402 58.000 0.090 0.000 1.454 19 F CB -0.151 38.974 39.000 0.209 0.000 1.103 19 F HN 0.095 nan 8.300 nan 0.000 0.577 20 N N 0.383 119.171 118.700 0.146 0.000 2.398 20 N HA -0.061 4.679 4.740 0.000 0.000 0.188 20 N C 0.500 176.017 175.510 0.011 0.000 1.122 20 N CA 0.257 53.353 53.050 0.077 0.000 0.866 20 N CB -0.034 38.492 38.487 0.066 0.000 0.970 20 N HN 0.049 nan 8.380 nan 0.000 0.462 21 K N 2.179 122.550 120.400 -0.047 0.000 2.395 21 K HA 0.014 4.334 4.320 0.000 0.000 0.283 21 K C -1.680 174.897 176.600 -0.039 0.000 1.068 21 K CA -1.215 55.026 56.287 -0.078 0.000 1.039 21 K CB 0.948 33.350 32.500 -0.164 0.000 0.924 21 K HN -0.064 nan 8.250 nan 0.000 0.468 22 P HA -0.229 nan 4.420 nan 0.000 0.217 22 P C 0.310 177.607 177.300 -0.005 0.000 1.162 22 P CA 1.559 64.656 63.100 -0.006 0.000 0.901 22 P CB 0.080 31.776 31.700 -0.007 0.000 0.793 23 D N -0.762 119.628 120.400 -0.016 0.000 2.352 23 D HA -0.018 4.622 4.640 0.000 0.000 0.236 23 D C 0.599 176.891 176.300 -0.013 0.000 1.148 23 D CA -0.350 53.643 54.000 -0.011 0.000 0.844 23 D CB -0.953 39.839 40.800 -0.013 0.000 0.933 23 D HN 0.221 nan 8.370 nan 0.000 0.507 24 I N 2.489 123.046 120.570 -0.022 0.000 2.742 24 I HA -0.115 4.055 4.170 0.000 0.000 0.287 24 I C 0.266 176.404 176.117 0.036 0.000 1.186 24 I CA -0.238 61.046 61.300 -0.027 0.000 1.417 24 I CB 0.275 38.249 38.000 -0.044 0.000 1.377 24 I HN -0.005 nan 8.210 nan 0.000 0.556 25 D N 6.274 126.711 120.400 0.062 0.000 2.447 25 D HA 0.245 4.885 4.640 0.000 0.000 0.265 25 D C 0.964 177.353 176.300 0.148 0.000 1.250 25 D CA 0.041 54.101 54.000 0.100 0.000 1.046 25 D CB 0.657 41.517 40.800 0.100 0.000 1.095 25 D HN 0.514 nan 8.370 nan 0.000 0.555 26 A N -0.548 122.366 122.820 0.157 0.000 1.865 26 A HA -0.149 4.171 4.320 0.000 0.000 0.217 26 A C 2.084 179.794 177.584 0.211 0.000 1.191 26 A CA 1.750 53.883 52.037 0.161 0.000 0.623 26 A CB -1.670 17.415 19.000 0.142 0.000 0.826 26 A HN 0.770 nan 8.150 nan 0.000 0.444 27 W N 0.917 122.259 121.300 0.070 0.000 2.317 27 W HA -0.217 4.443 4.660 0.000 0.000 0.318 27 W C 2.142 178.732 176.519 0.119 0.000 1.227 27 W CA 2.157 59.550 57.345 0.081 0.000 1.269 27 W CB -0.108 29.387 29.460 0.058 0.000 1.155 27 W HN 0.492 nan 8.180 nan 0.000 0.484 28 E N -0.202 120.287 120.200 0.481 0.000 2.265 28 E HA -0.245 4.106 4.350 0.000 0.000 0.196 28 E C 1.916 178.694 176.600 0.297 0.000 0.996 28 E CA 1.193 57.812 56.400 0.365 0.000 0.832 28 E CB -0.454 29.369 29.700 0.205 0.000 0.756 28 E HN 0.343 nan 8.360 nan 0.000 0.491 29 L N 1.113 122.492 121.223 0.260 0.000 2.023 29 L HA -0.113 4.227 4.340 0.000 0.000 0.205 29 L C 2.223 179.270 176.870 0.295 0.000 1.073 29 L CA 1.564 56.623 54.840 0.365 0.000 0.745 29 L CB -0.110 42.090 42.059 0.235 0.000 0.900 29 L HN -0.134 nan 8.230 nan 0.000 0.435 30 R N -0.209 120.340 120.500 0.082 0.000 2.070 30 R HA -0.209 4.131 4.340 0.000 0.000 0.233 30 R C 2.343 178.583 176.300 -0.099 0.000 1.137 30 R CA 1.653 57.736 56.100 -0.029 0.000 0.945 30 R CB -0.561 29.661 30.300 -0.130 0.000 0.845 30 R HN 0.209 nan 8.270 nan 0.000 0.430 31 K N 0.651 120.856 120.400 -0.326 0.000 2.044 31 K HA -0.128 4.192 4.320 0.000 0.000 0.210 31 K C 2.039 178.610 176.600 -0.048 0.000 1.049 31 K CA 1.998 58.058 56.287 -0.378 0.000 0.927 31 K CB -0.938 31.093 32.500 -0.781 0.000 0.713 31 K HN 0.238 nan 8.250 nan 0.000 0.443 32 G N 0.270 109.143 108.800 0.122 0.000 2.440 32 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 32 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 32 G C 1.403 176.545 174.900 0.403 0.000 1.154 32 G CA 1.168 46.383 45.100 0.191 0.000 0.767 32 G HN 0.197 nan 8.290 nan 0.000 0.552 33 M N 1.008 120.841 119.600 0.388 0.000 2.081 33 M HA 0.032 4.512 4.480 0.000 0.000 0.261 33 M C 2.351 178.694 176.300 0.072 0.000 1.075 33 M CA 0.798 56.239 55.300 0.235 0.000 1.133 33 M CB -1.424 31.259 32.600 0.139 0.000 1.330 33 M HN 0.118 nan 8.290 nan 0.000 0.414 34 N N -0.092 118.624 118.700 0.027 0.000 2.192 34 N HA -0.133 4.607 4.740 0.000 0.000 0.188 34 N C 1.657 177.146 175.510 -0.035 0.000 1.013 34 N CA 1.722 54.757 53.050 -0.026 0.000 0.863 34 N CB -0.560 37.889 38.487 -0.064 0.000 0.990 34 N HN 0.386 nan 8.380 nan 0.000 0.430 35 T N 1.024 115.581 114.554 0.005 0.000 2.851 35 T HA 0.022 4.372 4.350 0.000 0.000 0.262 35 T C 1.908 176.578 174.700 -0.050 0.000 1.043 35 T CA 0.102 62.210 62.100 0.013 0.000 1.140 35 T CB -0.195 68.781 68.868 0.179 0.000 0.872 35 T HN 0.037 nan 8.240 nan 0.000 0.446 36 L N 2.402 123.560 121.223 -0.109 0.000 2.127 36 L HA -0.045 4.295 4.340 0.000 0.000 0.211 36 L C 2.292 179.161 176.870 -0.002 0.000 1.089 36 L CA 1.396 56.102 54.840 -0.223 0.000 0.757 36 L CB -0.532 41.227 42.059 -0.500 0.000 0.899 36 L HN 0.276 nan 8.230 nan 0.000 0.434 37 V N -3.815 116.070 119.914 -0.050 0.000 3.573 37 V HA 0.240 4.360 4.120 0.000 0.000 0.270 37 V C 1.984 178.035 176.094 -0.072 0.000 1.221 37 V CA 0.884 63.163 62.300 -0.037 0.000 1.163 37 V CB -1.160 30.642 31.823 -0.034 0.000 0.847 37 V HN 0.352 nan 8.190 nan 0.000 0.468 38 G N -1.315 107.381 108.800 -0.174 0.000 2.777 38 G HA2 0.099 4.059 3.960 0.000 0.000 0.211 38 G HA3 0.099 4.059 3.960 0.000 0.000 0.211 38 G C 0.328 175.063 174.900 -0.275 0.000 1.149 38 G CA -0.125 44.829 45.100 -0.244 0.000 0.785 38 G HN 0.546 nan 8.290 nan 0.000 0.536 39 Y N 0.063 120.330 120.300 -0.055 0.000 2.298 39 Y HA 0.287 4.837 4.550 0.000 0.000 0.329 39 Y C 0.442 176.290 175.900 -0.086 0.000 1.293 39 Y CA -1.284 56.772 58.100 -0.073 0.000 1.388 39 Y CB 0.738 39.145 38.460 -0.090 0.000 1.309 39 Y HN -0.089 nan 8.280 nan 0.000 0.544 40 D N 2.461 122.906 120.400 0.076 0.000 2.713 40 D HA 0.329 4.969 4.640 0.000 0.000 0.229 40 D C -1.570 174.712 176.300 -0.031 0.000 1.136 40 D CA 0.064 54.062 54.000 -0.003 0.000 1.010 40 D CB -1.130 39.651 40.800 -0.032 0.000 1.084 40 D HN 0.434 nan 8.370 nan 0.000 0.495 41 L N -1.132 120.085 121.223 -0.010 0.000 3.002 41 L HA 0.483 4.823 4.340 0.000 0.000 0.267 41 L C -1.477 175.392 176.870 -0.001 0.000 0.997 41 L CA -1.205 53.615 54.840 -0.032 0.000 0.961 41 L CB 1.014 43.023 42.059 -0.082 0.000 1.502 41 L HN -0.266 nan 8.230 nan 0.000 0.408 42 V N 1.058 120.972 119.914 -0.001 0.000 2.398 42 V HA 0.611 4.731 4.120 0.000 0.000 0.286 42 V C -2.027 174.086 176.094 0.032 0.000 1.026 42 V CA -1.330 60.984 62.300 0.023 0.000 0.868 42 V CB 1.241 33.087 31.823 0.038 0.000 0.982 42 V HN 0.809 nan 8.190 nan 0.000 0.443 43 P HA 0.051 nan 4.420 nan 0.000 0.264 43 P C 0.020 177.359 177.300 0.066 0.000 1.183 43 P CA 0.009 63.136 63.100 0.045 0.000 0.763 43 P CB 0.417 32.124 31.700 0.012 0.000 0.807 44 E N 4.306 124.560 120.200 0.090 0.000 2.418 44 E HA -0.033 4.317 4.350 0.000 0.000 0.261 44 E C -1.468 175.180 176.600 0.080 0.000 1.070 44 E CA -1.210 55.249 56.400 0.099 0.000 0.931 44 E CB -0.213 29.555 29.700 0.112 0.000 0.954 44 E HN 0.319 nan 8.360 nan 0.000 0.439 45 P HA -0.229 nan 4.420 nan 0.000 0.216 45 P C 1.194 178.509 177.300 0.024 0.000 1.153 45 P CA 2.108 65.225 63.100 0.029 0.000 0.858 45 P CB 0.116 31.816 31.700 0.000 0.000 0.789 46 K N -0.312 120.118 120.400 0.049 0.000 2.152 46 K HA -0.131 4.189 4.320 0.000 0.000 0.206 46 K C 1.845 178.490 176.600 0.076 0.000 1.048 46 K CA 1.611 57.930 56.287 0.055 0.000 0.933 46 K CB -1.010 31.529 32.500 0.066 0.000 0.721 46 K HN 0.162 nan 8.250 nan 0.000 0.447 47 I N 0.933 121.558 120.570 0.092 0.000 2.406 47 I HA -0.161 4.009 4.170 0.000 0.000 0.249 47 I C 2.107 178.259 176.117 0.058 0.000 1.122 47 I CA 0.449 61.833 61.300 0.140 0.000 1.431 47 I CB -0.218 37.872 38.000 0.150 0.000 1.087 47 I HN 0.104 nan 8.210 nan 0.000 0.424 48 I N 1.000 121.570 120.570 0.001 0.000 2.252 48 I HA -0.278 3.892 4.170 0.000 0.000 0.245 48 I C 2.293 178.358 176.117 -0.088 0.000 1.102 48 I CA 1.633 62.890 61.300 -0.072 0.000 1.385 48 I CB -1.417 36.551 38.000 -0.053 0.000 1.064 48 I HN 0.294 nan 8.210 nan 0.000 0.414 49 D N 1.389 121.766 120.400 -0.039 0.000 2.137 49 D HA -0.226 4.414 4.640 0.000 0.000 0.189 49 D C 2.198 178.481 176.300 -0.027 0.000 0.998 49 D CA 2.285 56.267 54.000 -0.030 0.000 0.839 49 D CB 0.023 40.819 40.800 -0.006 0.000 0.962 49 D HN 0.257 nan 8.370 nan 0.000 0.446 50 A N 0.367 123.196 122.820 0.016 0.000 1.917 50 A HA -0.074 4.246 4.320 0.000 0.000 0.219 50 A C 2.433 180.005 177.584 -0.020 0.000 1.182 50 A CA 2.912 54.986 52.037 0.062 0.000 0.633 50 A CB -1.298 17.816 19.000 0.191 0.000 0.819 50 A HN 0.417 nan 8.150 nan 0.000 0.448 51 A N -0.720 121.945 122.820 -0.258 0.000 1.969 51 A HA 0.040 4.360 4.320 0.000 0.000 0.218 51 A C 2.171 179.576 177.584 -0.298 0.000 1.169 51 A CA 1.384 53.037 52.037 -0.639 0.000 0.635 51 A CB -0.487 17.844 19.000 -1.116 0.000 0.810 51 A HN 0.479 nan 8.150 nan 0.000 0.445 52 L N -1.171 119.941 121.223 -0.185 0.000 2.056 52 L HA -0.140 4.200 4.340 0.000 0.000 0.207 52 L C 2.823 179.659 176.870 -0.056 0.000 1.078 52 L CA 1.234 56.006 54.840 -0.113 0.000 0.749 52 L CB -0.389 41.618 42.059 -0.086 0.000 0.901 52 L HN 0.343 nan 8.230 nan 0.000 0.433 53 R N -0.192 120.287 120.500 -0.035 0.000 2.115 53 R HA -0.095 4.245 4.340 0.000 0.000 0.230 53 R C 2.348 178.657 176.300 0.015 0.000 1.111 53 R CA 1.124 57.224 56.100 0.001 0.000 0.976 53 R CB -0.392 29.915 30.300 0.013 0.000 0.870 53 R HN 0.326 nan 8.270 nan 0.000 0.445 54 A N 0.283 123.111 122.820 0.014 0.000 1.969 54 A HA -0.143 4.177 4.320 0.000 0.000 0.218 54 A C 2.238 179.844 177.584 0.037 0.000 1.169 54 A CA 1.047 53.116 52.037 0.053 0.000 0.635 54 A CB -0.610 18.463 19.000 0.121 0.000 0.810 54 A HN 0.409 nan 8.150 nan 0.000 0.445 55 C N -1.276 118.024 119.300 0.000 0.000 2.457 55 C HA 0.004 4.464 4.460 0.000 0.000 0.278 55 C C 2.806 177.815 174.990 0.033 0.000 1.309 55 C CA 1.302 60.324 59.018 0.006 0.000 1.735 55 C CB -0.993 26.725 27.740 -0.037 0.000 1.992 55 C HN 0.745 nan 8.230 nan 0.000 0.493 56 R N 1.618 122.137 120.500 0.033 0.000 2.070 56 R HA -0.059 4.281 4.340 0.000 0.000 0.232 56 R C 2.229 178.556 176.300 0.045 0.000 1.138 56 R CA 1.730 57.860 56.100 0.049 0.000 0.936 56 R CB -0.739 29.586 30.300 0.041 0.000 0.839 56 R HN 0.447 nan 8.270 nan 0.000 0.429 57 R N -0.058 120.465 120.500 0.038 0.000 2.249 57 R HA -0.080 4.260 4.340 0.000 0.000 0.230 57 R C 1.611 177.935 176.300 0.041 0.000 1.121 57 R CA 1.227 57.349 56.100 0.036 0.000 0.997 57 R CB -0.297 30.024 30.300 0.035 0.000 0.867 57 R HN 0.297 nan 8.270 nan 0.000 0.465 58 L N 0.739 121.990 121.223 0.047 0.000 2.640 58 L HA 0.104 4.444 4.340 0.000 0.000 0.230 58 L C -0.409 176.494 176.870 0.054 0.000 1.123 58 L CA -0.180 54.691 54.840 0.052 0.000 0.900 58 L CB 0.136 42.231 42.059 0.060 0.000 1.146 58 L HN 0.198 nan 8.230 nan 0.000 0.484 59 N N 1.507 120.241 118.700 0.056 0.000 2.714 59 N HA -0.222 4.518 4.740 0.000 0.000 0.253 59 N C -0.412 175.145 175.510 0.079 0.000 1.024 59 N CA 0.889 53.978 53.050 0.064 0.000 0.726 59 N CB -1.254 37.264 38.487 0.050 0.000 0.908 59 N HN 0.295 nan 8.380 nan 0.000 0.542 60 D N -0.455 119.997 120.400 0.087 0.000 2.375 60 D HA 0.220 4.860 4.640 0.000 0.000 0.259 60 D C 0.426 176.787 176.300 0.102 0.000 1.235 60 D CA -0.640 53.411 54.000 0.086 0.000 0.924 60 D CB -0.062 40.768 40.800 0.051 0.000 1.143 60 D HN 0.049 nan 8.370 nan 0.000 0.529 61 F N 3.446 123.400 119.950 0.007 0.000 2.128 61 F HA 0.018 4.545 4.527 0.000 0.000 0.295 61 F C 2.045 177.847 175.800 0.003 0.000 1.100 61 F CA 1.657 59.659 58.000 0.003 0.000 1.260 61 F CB -0.167 38.836 39.000 0.004 0.000 1.009 61 F HN 0.386 nan 8.300 nan 0.000 0.476 62 A N -0.058 122.775 122.820 0.021 0.000 1.881 62 A HA -0.299 4.021 4.320 0.000 0.000 0.219 62 A C 2.398 179.890 177.584 -0.152 0.000 1.215 62 A CA 2.698 54.697 52.037 -0.065 0.000 0.648 62 A CB -1.532 17.487 19.000 0.032 0.000 0.832 62 A HN 0.462 nan 8.150 nan 0.000 0.455 63 S N -0.446 115.197 115.700 -0.094 0.000 2.383 63 S HA -0.068 4.402 4.470 0.000 0.000 0.229 63 S C 2.222 176.734 174.600 -0.148 0.000 1.030 63 S CA 1.275 59.421 58.200 -0.091 0.000 1.002 63 S CB -0.500 62.674 63.200 -0.042 0.000 0.829 63 S HN 0.867 nan 8.310 nan 0.000 0.467 64 A N 0.786 123.477 122.820 -0.215 0.000 1.969 64 A HA -0.004 4.316 4.320 0.000 0.000 0.218 64 A C 2.289 179.704 177.584 -0.281 0.000 1.169 64 A CA 1.202 53.094 52.037 -0.241 0.000 0.635 64 A CB -0.628 18.216 19.000 -0.260 0.000 0.810 64 A HN 0.356 nan 8.150 nan 0.000 0.445 65 V N -0.250 119.430 119.914 -0.390 0.000 2.283 65 V HA -0.194 3.926 4.120 0.000 0.000 0.243 65 V C 2.618 178.622 176.094 -0.149 0.000 1.039 65 V CA 2.204 64.324 62.300 -0.300 0.000 1.016 65 V CB -0.726 30.890 31.823 -0.345 0.000 0.650 65 V HN 0.602 nan 8.190 nan 0.000 0.449 66 R N 0.497 120.919 120.500 -0.131 0.000 2.103 66 R HA -0.156 4.184 4.340 0.000 0.000 0.242 66 R C 2.028 178.290 176.300 -0.064 0.000 1.142 66 R CA 1.902 57.955 56.100 -0.079 0.000 0.960 66 R CB -0.808 29.452 30.300 -0.067 0.000 0.858 66 R HN 0.511 nan 8.270 nan 0.000 0.439 67 I N 0.103 120.624 120.570 -0.082 0.000 2.264 67 I HA -0.328 3.842 4.170 0.000 0.000 0.248 67 I C 2.032 178.129 176.117 -0.034 0.000 1.111 67 I CA 1.323 62.580 61.300 -0.071 0.000 1.382 67 I CB -0.283 37.649 38.000 -0.112 0.000 1.060 67 I HN 0.230 nan 8.210 nan 0.000 0.418 68 L N 0.171 121.380 121.223 -0.024 0.000 2.046 68 L HA -0.214 4.126 4.340 0.000 0.000 0.208 68 L C 2.508 179.449 176.870 0.119 0.000 1.077 68 L CA 1.466 56.347 54.840 0.068 0.000 0.747 68 L CB -0.568 41.533 42.059 0.069 0.000 0.896 68 L HN 0.277 nan 8.230 nan 0.000 0.432 69 E N -0.493 119.721 120.200 0.024 0.000 2.051 69 E HA -0.236 4.114 4.350 0.000 0.000 0.192 69 E C 2.249 178.833 176.600 -0.027 0.000 0.991 69 E CA 1.291 57.675 56.400 -0.027 0.000 0.799 69 E CB -0.190 29.481 29.700 -0.047 0.000 0.748 69 E HN 0.219 nan 8.360 nan 0.000 0.449 70 V N 0.877 120.783 119.914 -0.014 0.000 2.490 70 V HA -0.211 3.909 4.120 0.000 0.000 0.250 70 V C 2.164 178.265 176.094 0.013 0.000 1.061 70 V CA 1.250 63.542 62.300 -0.012 0.000 1.064 70 V CB -0.025 31.787 31.823 -0.019 0.000 0.670 70 V HN 0.102 nan 8.190 nan 0.000 0.461 71 V N -0.176 119.768 119.914 0.050 0.000 2.295 71 V HA -0.278 3.842 4.120 0.000 0.000 0.246 71 V C 2.396 178.568 176.094 0.130 0.000 1.049 71 V CA 2.505 64.864 62.300 0.099 0.000 1.024 71 V CB -0.738 31.166 31.823 0.135 0.000 0.648 71 V HN 0.568 nan 8.190 nan 0.000 0.447 72 K N -0.141 120.319 120.400 0.101 0.000 2.057 72 K HA -0.255 4.065 4.320 0.000 0.000 0.207 72 K C 2.117 178.686 176.600 -0.052 0.000 1.049 72 K CA 1.872 58.118 56.287 -0.068 0.000 0.931 72 K CB -0.344 31.841 32.500 -0.526 0.000 0.714 72 K HN 0.551 nan 8.250 nan 0.000 0.440 73 D N 0.506 120.876 120.400 -0.049 0.000 2.097 73 D HA -0.169 4.471 4.640 0.000 0.000 0.195 73 D C 1.364 177.661 176.300 -0.005 0.000 0.989 73 D CA 1.011 54.990 54.000 -0.036 0.000 0.827 73 D CB 0.225 41.003 40.800 -0.037 0.000 0.966 73 D HN 0.053 nan 8.370 nan 0.000 0.456 74 K N 0.382 120.789 120.400 0.010 0.000 2.442 74 K HA -0.038 4.282 4.320 0.000 0.000 0.198 74 K C 1.608 178.232 176.600 0.040 0.000 1.044 74 K CA 0.454 56.753 56.287 0.020 0.000 0.948 74 K CB -0.027 32.486 32.500 0.021 0.000 0.762 74 K HN 0.165 nan 8.250 nan 0.000 0.472 75 A N 0.487 123.341 122.820 0.057 0.000 2.195 75 A HA 0.261 4.581 4.320 0.000 0.000 0.210 75 A C 1.404 179.059 177.584 0.117 0.000 1.165 75 A CA 0.993 53.087 52.037 0.096 0.000 0.806 75 A CB -0.261 18.811 19.000 0.121 0.000 0.847 75 A HN 0.334 nan 8.150 nan 0.000 0.482 76 G N 0.895 109.728 108.800 0.056 0.000 2.660 76 G HA2 -0.362 3.598 3.960 0.000 0.000 0.321 76 G HA3 -0.362 3.598 3.960 0.000 0.000 0.321 76 G C -0.470 174.425 174.900 -0.008 0.000 1.246 76 G CA 0.699 45.816 45.100 0.028 0.000 1.000 76 G HN 0.470 nan 8.290 nan 0.000 0.550 77 P HA 0.056 nan 4.420 nan 0.000 0.236 77 P C 0.128 177.247 177.300 -0.301 0.000 1.177 77 P CA 0.862 63.840 63.100 -0.203 0.000 0.773 77 P CB -0.016 31.511 31.700 -0.289 0.000 0.878 78 H N 1.417 120.487 119.070 0.001 0.000 3.014 78 H HA 0.157 4.713 4.556 0.000 0.000 0.266 78 H C 1.229 176.572 175.328 0.025 0.000 1.455 78 H CA -0.236 55.817 56.048 0.008 0.000 1.402 78 H CB 0.802 30.567 29.762 0.004 0.000 1.626 78 H HN -0.034 nan 8.280 nan 0.000 0.520 79 K N 1.651 122.088 120.400 0.063 0.000 2.280 79 K HA -0.122 4.198 4.320 0.000 0.000 0.202 79 K C 1.538 178.204 176.600 0.111 0.000 1.047 79 K CA 0.681 57.011 56.287 0.071 0.000 0.942 79 K CB 0.210 32.729 32.500 0.032 0.000 0.739 79 K HN 0.700 nan 8.250 nan 0.000 0.457 80 E N 0.405 120.670 120.200 0.109 0.000 2.427 80 E HA -0.040 4.310 4.350 0.000 0.000 0.196 80 E C 1.917 178.589 176.600 0.119 0.000 1.028 80 E CA 0.353 56.815 56.400 0.102 0.000 0.864 80 E CB -0.243 29.497 29.700 0.068 0.000 0.813 80 E HN 0.288 nan 8.360 nan 0.000 0.514 81 I N 0.608 121.261 120.570 0.138 0.000 2.141 81 I HA -0.261 3.909 4.170 0.000 0.000 0.236 81 I C 2.617 178.859 176.117 0.207 0.000 1.071 81 I CA 1.313 62.699 61.300 0.142 0.000 1.345 81 I CB -0.591 37.483 38.000 0.123 0.000 1.066 81 I HN -0.001 nan 8.210 nan 0.000 0.406 82 Y N 2.659 123.008 120.300 0.082 0.000 2.030 82 Y HA -0.279 4.271 4.550 0.000 0.000 0.272 82 Y C -0.501 175.442 175.900 0.072 0.000 1.185 82 Y CA 2.315 60.455 58.100 0.066 0.000 1.120 82 Y CB -1.678 36.806 38.460 0.039 0.000 0.955 82 Y HN 0.091 nan 8.280 nan 0.000 0.495 83 P HA -0.236 nan 4.420 nan 0.000 0.216 83 P C 1.106 178.385 177.300 -0.034 0.000 1.150 83 P CA 2.163 65.251 63.100 -0.019 0.000 0.843 83 P CB -0.397 31.362 31.700 0.098 0.000 0.787 84 Y N -0.129 120.131 120.300 -0.066 0.000 2.220 84 Y HA -0.169 4.381 4.550 0.000 0.000 0.291 84 Y C 1.970 177.814 175.900 -0.093 0.000 1.129 84 Y CA 1.160 59.225 58.100 -0.058 0.000 1.161 84 Y CB -0.915 37.530 38.460 -0.025 0.000 0.997 84 Y HN -0.301 nan 8.280 nan 0.000 0.522 85 V N 0.798 120.713 119.914 0.001 0.000 2.287 85 V HA -0.355 3.765 4.120 0.000 0.000 0.248 85 V C 2.403 178.320 176.094 -0.295 0.000 1.053 85 V CA 1.873 64.094 62.300 -0.133 0.000 1.027 85 V CB -0.731 31.058 31.823 -0.058 0.000 0.646 85 V HN 0.461 nan 8.190 nan 0.000 0.447 86 I N 0.252 120.597 120.570 -0.376 0.000 2.163 86 I HA -0.308 3.862 4.170 0.000 0.000 0.243 86 I C 2.696 178.656 176.117 -0.263 0.000 1.085 86 I CA 2.249 63.333 61.300 -0.360 0.000 1.347 86 I CB -1.322 36.411 38.000 -0.444 0.000 1.044 86 I HN 0.586 nan 8.210 nan 0.000 0.408 87 Q N 1.039 120.681 119.800 -0.263 0.000 2.077 87 Q HA -0.249 4.091 4.340 0.000 0.000 0.206 87 Q C 1.801 177.634 176.000 -0.280 0.000 0.989 87 Q CA 2.035 57.698 55.803 -0.234 0.000 0.853 87 Q CB -0.200 28.410 28.738 -0.214 0.000 0.907 87 Q HN 0.409 nan 8.270 nan 0.000 0.418 88 E N 0.343 120.281 120.200 -0.436 0.000 2.268 88 E HA -0.073 4.277 4.350 0.000 0.000 0.195 88 E C 1.882 178.352 176.600 -0.215 0.000 0.995 88 E CA 0.712 56.890 56.400 -0.371 0.000 0.836 88 E CB 0.088 29.467 29.700 -0.534 0.000 0.763 88 E HN 0.525 nan 8.360 nan 0.000 0.491 89 L N 0.019 121.123 121.223 -0.198 0.000 2.592 89 L HA 0.108 4.448 4.340 0.000 0.000 0.227 89 L C 2.179 178.987 176.870 -0.102 0.000 1.127 89 L CA -0.176 54.584 54.840 -0.133 0.000 0.884 89 L CB 0.038 42.017 42.059 -0.133 0.000 1.065 89 L HN -0.060 nan 8.230 nan 0.000 0.457 90 R N 1.409 121.844 120.500 -0.108 0.000 2.112 90 R HA -0.165 4.175 4.340 0.000 0.000 0.242 90 R C -0.549 175.721 176.300 -0.050 0.000 1.137 90 R CA 2.111 58.167 56.100 -0.074 0.000 0.944 90 R CB -1.559 28.696 30.300 -0.074 0.000 0.857 90 R HN 0.142 nan 8.270 nan 0.000 0.435 91 P HA -0.128 nan 4.420 nan 0.000 0.216 91 P C 0.910 178.195 177.300 -0.024 0.000 1.157 91 P CA 2.110 65.190 63.100 -0.033 0.000 0.880 91 P CB -0.101 31.578 31.700 -0.035 0.000 0.791 92 T N -0.978 113.558 114.554 -0.030 0.000 2.951 92 T HA -0.020 4.330 4.350 0.000 0.000 0.268 92 T C 1.715 176.408 174.700 -0.012 0.000 1.073 92 T CA 0.852 62.940 62.100 -0.020 0.000 1.134 92 T CB -0.703 68.149 68.868 -0.028 0.000 0.884 92 T HN 0.056 nan 8.240 nan 0.000 0.479 93 L N 0.773 121.985 121.223 -0.019 0.000 2.109 93 L HA -0.021 4.319 4.340 0.000 0.000 0.207 93 L C 2.369 179.248 176.870 0.016 0.000 1.086 93 L CA 1.125 55.964 54.840 -0.001 0.000 0.760 93 L CB -0.558 41.491 42.059 -0.017 0.000 0.910 93 L HN 0.337 nan 8.230 nan 0.000 0.437 94 N N -0.276 118.426 118.700 0.003 0.000 2.062 94 N HA -0.233 4.507 4.740 0.000 0.000 0.191 94 N C 1.751 177.268 175.510 0.010 0.000 1.042 94 N CA 1.105 54.158 53.050 0.006 0.000 0.845 94 N CB -0.059 38.426 38.487 -0.004 0.000 1.024 94 N HN 0.297 nan 8.380 nan 0.000 0.424 95 E N 1.423 121.626 120.200 0.006 0.000 2.065 95 E HA -0.215 4.135 4.350 0.000 0.000 0.201 95 E C 1.642 178.252 176.600 0.017 0.000 1.016 95 E CA 1.211 57.616 56.400 0.008 0.000 0.818 95 E CB -0.093 29.609 29.700 0.004 0.000 0.749 95 E HN 0.333 nan 8.360 nan 0.000 0.453 96 L N -0.426 120.813 121.223 0.027 0.000 2.554 96 L HA 0.146 4.486 4.340 0.000 0.000 0.226 96 L C 1.367 178.279 176.870 0.070 0.000 1.137 96 L CA 0.340 55.207 54.840 0.046 0.000 0.863 96 L CB -0.233 41.856 42.059 0.050 0.000 0.985 96 L HN 0.472 nan 8.230 nan 0.000 0.451 97 G N 1.740 110.575 108.800 0.059 0.000 2.272 97 G HA2 -0.286 3.674 3.960 0.000 0.000 0.280 97 G HA3 -0.286 3.674 3.960 0.000 0.000 0.280 97 G C 0.028 175.023 174.900 0.158 0.000 1.067 97 G CA -0.072 45.066 45.100 0.064 0.000 0.902 97 G HN 0.348 nan 8.290 nan 0.000 0.500 98 I N 0.944 121.632 120.570 0.195 0.000 2.325 98 I HA 0.325 4.495 4.170 0.000 0.000 0.291 98 I C 0.698 176.948 176.117 0.221 0.000 1.019 98 I CA -0.303 61.190 61.300 0.322 0.000 1.302 98 I CB 1.589 39.663 38.000 0.124 0.000 1.401 98 I HN 0.089 nan 8.210 nan 0.000 0.485 99 S N 3.966 119.872 115.700 0.343 0.000 2.525 99 S HA 0.277 4.747 4.470 0.000 0.000 0.278 99 S C 0.324 175.001 174.600 0.128 0.000 1.234 99 S CA -0.741 57.582 58.200 0.205 0.000 1.058 99 S CB 1.088 64.421 63.200 0.221 0.000 0.983 99 S HN 0.761 nan 8.310 nan 0.000 0.495 100 T N 1.912 116.515 114.554 0.081 0.000 2.900 100 T HA 0.192 4.542 4.350 0.000 0.000 0.307 100 T C -2.101 172.647 174.700 0.079 0.000 1.065 100 T CA -1.287 60.857 62.100 0.073 0.000 1.105 100 T CB 0.233 69.154 68.868 0.089 0.000 0.979 100 T HN 0.201 nan 8.240 nan 0.000 0.544 101 P HA -0.062 nan 4.420 nan 0.000 0.221 101 P C 1.115 178.443 177.300 0.047 0.000 1.145 101 P CA 0.916 64.041 63.100 0.043 0.000 0.795 101 P CB 0.085 31.797 31.700 0.019 0.000 0.775 102 E N -0.342 119.900 120.200 0.070 0.000 2.072 102 E HA -0.134 4.216 4.350 0.000 0.000 0.190 102 E C 1.863 178.495 176.600 0.053 0.000 0.982 102 E CA 1.008 57.443 56.400 0.059 0.000 0.803 102 E CB -0.738 29.013 29.700 0.086 0.000 0.755 102 E HN 0.378 nan 8.360 nan 0.000 0.453 103 E N 0.122 120.360 120.200 0.063 0.000 2.204 103 E HA -0.118 4.232 4.350 0.000 0.000 0.195 103 E C 1.396 178.031 176.600 0.059 0.000 0.990 103 E CA 0.684 57.119 56.400 0.058 0.000 0.821 103 E CB -0.016 29.722 29.700 0.064 0.000 0.750 103 E HN 0.250 nan 8.360 nan 0.000 0.477 104 L N -0.602 120.661 121.223 0.067 0.000 2.607 104 L HA 0.219 4.559 4.340 0.000 0.000 0.228 104 L C 1.155 178.053 176.870 0.046 0.000 1.123 104 L CA 0.100 54.981 54.840 0.068 0.000 0.890 104 L CB 0.203 42.320 42.059 0.097 0.000 1.103 104 L HN 0.175 nan 8.230 nan 0.000 0.468 105 G N 0.910 109.732 108.800 0.035 0.000 2.221 105 G HA2 -0.285 3.675 3.960 0.000 0.000 0.265 105 G HA3 -0.285 3.675 3.960 0.000 0.000 0.265 105 G C 0.563 175.473 174.900 0.016 0.000 1.041 105 G CA 0.317 45.431 45.100 0.023 0.000 0.807 105 G HN 0.377 nan 8.290 nan 0.000 0.502 106 L N 0.139 121.371 121.223 0.015 0.000 2.585 106 L HA 0.189 4.529 4.340 0.000 0.000 0.226 106 L C 2.146 179.008 176.870 -0.013 0.000 1.113 106 L CA 0.716 55.559 54.840 0.004 0.000 0.876 106 L CB 0.056 42.118 42.059 0.006 0.000 1.072 106 L HN 0.384 nan 8.230 nan 0.000 0.468 107 D N 0.662 121.053 120.400 -0.015 0.000 2.355 107 D HA -0.086 4.554 4.640 0.000 0.000 0.218 107 D C 0.481 176.764 176.300 -0.029 0.000 1.004 107 D CA 0.124 54.103 54.000 -0.035 0.000 0.880 107 D CB 0.029 40.806 40.800 -0.039 0.000 0.911 107 D HN 0.313 nan 8.370 nan 0.000 0.528 108 K N 1.275 121.666 120.400 -0.016 0.000 2.130 108 K HA 0.424 4.744 4.320 0.000 0.000 0.268 108 K C 0.727 177.319 176.600 -0.014 0.000 0.983 108 K CA -0.952 55.327 56.287 -0.013 0.000 0.893 108 K CB 2.525 35.022 32.500 -0.006 0.000 1.066 108 K HN -0.051 nan 8.250 nan 0.000 0.450 109 V N 0.000 119.905 119.914 -0.015 0.000 2.409 109 V HA 0.000 4.120 4.120 0.000 0.000 0.244 109 V CA 0.000 62.292 62.300 -0.014 0.000 1.235 109 V CB 0.000 31.814 31.823 -0.016 0.000 1.184 109 V HN 0.000 nan 8.190 nan 0.000 0.556