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 3iwh_1_A DATA FIRST_RESID 2 DATA SEQUENCE KSITTDELKN KLLESKPVQI VDVRTDEETA XGYIPNAKLI PXDTIPDNLN DATA SEQUENCE SFNKNEIYYI VCAGGVRSAK VVEYLEANGI DAVNVEGGXH AWGDEGLEIK DATA SEQUENCE S 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.632 176.600 0.053 0.000 0.988 2 K CA 0.000 56.306 56.287 0.032 0.000 0.838 2 K CB 0.000 32.512 32.500 0.020 0.000 1.064 3 S N 2.185 117.930 115.700 0.075 0.000 2.541 3 S HA 0.794 5.291 4.470 0.046 0.000 0.271 3 S C -1.803 172.870 174.600 0.121 0.000 1.133 3 S CA -0.710 57.546 58.200 0.093 0.000 0.876 3 S CB 1.094 64.333 63.200 0.065 0.000 1.105 3 S HN 0.565 nan 8.310 nan 0.000 0.470 4 I N 3.181 123.838 120.570 0.145 0.000 2.722 4 I HA 0.511 4.709 4.170 0.046 0.000 0.295 4 I C 0.089 176.268 176.117 0.104 0.000 1.161 4 I CA -0.447 60.933 61.300 0.134 0.000 1.032 4 I CB 2.343 40.456 38.000 0.188 0.000 1.244 4 I HN 0.896 nan 8.210 nan 0.000 0.421 5 T N 1.168 115.762 114.554 0.067 0.000 2.828 5 T HA 0.141 4.518 4.350 0.046 0.000 0.290 5 T C 1.308 176.046 174.700 0.064 0.000 1.019 5 T CA 0.189 62.322 62.100 0.055 0.000 1.031 5 T CB 1.193 70.075 68.868 0.023 0.000 1.001 5 T HN 0.786 nan 8.240 nan 0.000 0.531 6 T N -1.152 113.447 114.554 0.074 0.000 2.867 6 T HA -0.119 4.258 4.350 0.046 0.000 0.268 6 T C 1.221 175.873 174.700 -0.081 0.000 1.057 6 T CA 1.205 63.359 62.100 0.090 0.000 1.136 6 T CB -0.555 68.389 68.868 0.127 0.000 0.874 6 T HN 0.632 nan 8.240 nan 0.000 0.466 7 D N 1.716 122.064 120.400 -0.087 0.000 2.117 7 D HA -0.060 4.608 4.640 0.046 0.000 0.198 7 D C 2.216 178.460 176.300 -0.093 0.000 0.982 7 D CA 1.185 55.112 54.000 -0.122 0.000 0.828 7 D CB -0.282 40.467 40.800 -0.084 0.000 0.967 7 D HN 0.624 nan 8.370 nan 0.000 0.464 8 E N 0.051 120.221 120.200 -0.049 0.000 2.106 8 E HA -0.119 4.259 4.350 0.046 0.000 0.192 8 E C 2.043 178.606 176.600 -0.062 0.000 0.984 8 E CA 0.187 56.562 56.400 -0.041 0.000 0.806 8 E CB -0.024 29.669 29.700 -0.012 0.000 0.750 8 E HN 0.080 nan 8.360 nan 0.000 0.458 9 L N 1.816 123.010 121.223 -0.049 0.000 2.017 9 L HA -0.172 4.195 4.340 0.046 0.000 0.208 9 L C 1.835 178.696 176.870 -0.015 0.000 1.073 9 L CA 1.850 56.652 54.840 -0.064 0.000 0.745 9 L CB -0.207 41.894 42.059 0.070 0.000 0.894 9 L HN -0.106 nan 8.230 nan 0.000 0.432 10 K N -0.430 119.919 120.400 -0.085 0.000 2.113 10 K HA -0.193 4.155 4.320 0.046 0.000 0.208 10 K C 1.793 178.340 176.600 -0.088 0.000 1.047 10 K CA 1.567 57.756 56.287 -0.163 0.000 0.928 10 K CB -0.375 31.890 32.500 -0.392 0.000 0.716 10 K HN 0.379 nan 8.250 nan 0.000 0.446 11 N N 1.135 119.784 118.700 -0.084 0.000 2.272 11 N HA -0.135 4.633 4.740 0.046 0.000 0.185 11 N C 1.083 176.568 175.510 -0.042 0.000 1.014 11 N CA 1.130 54.144 53.050 -0.059 0.000 0.870 11 N CB -0.012 38.444 38.487 -0.052 0.000 0.975 11 N HN 0.242 nan 8.380 nan 0.000 0.433 12 K N 0.328 120.699 120.400 -0.048 0.000 2.432 12 K HA 0.117 4.464 4.320 0.046 0.000 0.196 12 K C 1.544 178.136 176.600 -0.013 0.000 1.038 12 K CA 0.173 56.435 56.287 -0.041 0.000 0.986 12 K CB 0.042 32.488 32.500 -0.091 0.000 0.782 12 K HN 0.187 nan 8.250 nan 0.000 0.485 13 L N 0.720 121.944 121.223 0.001 0.000 2.265 13 L HA -0.128 4.239 4.340 0.046 0.000 0.215 13 L C 1.765 178.639 176.870 0.007 0.000 1.117 13 L CA 0.840 55.692 54.840 0.020 0.000 0.782 13 L CB -0.338 41.744 42.059 0.038 0.000 0.914 13 L HN 0.187 nan 8.230 nan 0.000 0.441 14 L N -0.828 120.391 121.223 -0.005 0.000 2.599 14 L HA 0.042 4.410 4.340 0.046 0.000 0.230 14 L C 0.735 177.603 176.870 -0.003 0.000 1.141 14 L CA 0.151 54.987 54.840 -0.006 0.000 0.877 14 L CB -0.209 41.842 42.059 -0.014 0.000 1.009 14 L HN 0.255 nan 8.230 nan 0.000 0.447 15 E N -0.850 119.350 120.200 -0.000 0.000 2.250 15 E HA 0.167 4.544 4.350 0.046 0.000 0.265 15 E C 0.878 177.482 176.600 0.006 0.000 1.033 15 E CA -0.159 56.242 56.400 0.003 0.000 0.888 15 E CB 1.422 31.124 29.700 0.003 0.000 1.151 15 E HN -0.008 nan 8.360 nan 0.000 0.412 16 S N 1.603 117.307 115.700 0.007 0.000 2.343 16 S HA -0.169 4.328 4.470 0.046 0.000 0.219 16 S C 0.589 175.196 174.600 0.010 0.000 1.033 16 S CA 1.103 59.308 58.200 0.008 0.000 1.014 16 S CB -0.477 62.727 63.200 0.007 0.000 0.915 16 S HN 0.492 nan 8.310 nan 0.000 0.435 17 K N 3.258 123.665 120.400 0.012 0.000 2.298 17 K HA 0.383 4.731 4.320 0.046 0.000 0.280 17 K C -3.112 173.498 176.600 0.016 0.000 1.032 17 K CA -1.668 54.627 56.287 0.013 0.000 0.958 17 K CB -0.244 32.264 32.500 0.013 0.000 0.978 17 K HN 0.022 nan 8.250 nan 0.000 0.472 18 P HA 0.004 nan 4.420 nan 0.000 0.275 18 P C -0.617 176.700 177.300 0.028 0.000 1.228 18 P CA -0.710 62.403 63.100 0.022 0.000 0.786 18 P CB 0.891 32.602 31.700 0.019 0.000 0.927 19 V N 0.137 120.076 119.914 0.042 0.000 2.617 19 V HA 0.370 4.517 4.120 0.046 0.000 0.298 19 V C 0.074 176.222 176.094 0.091 0.000 1.048 19 V CA -0.774 61.574 62.300 0.080 0.000 0.964 19 V CB 1.054 32.900 31.823 0.038 0.000 1.004 19 V HN 0.353 nan 8.190 nan 0.000 0.466 20 Q N 3.517 123.385 119.800 0.113 0.000 2.349 20 Q HA 0.548 4.915 4.340 0.046 0.000 0.254 20 Q C -0.845 175.299 176.000 0.240 0.000 0.980 20 Q CA 0.056 55.913 55.803 0.090 0.000 0.924 20 Q CB 1.780 30.421 28.738 -0.163 0.000 1.209 20 Q HN 0.753 nan 8.270 nan 0.000 0.445 21 I N 2.425 123.104 120.570 0.181 0.000 2.404 21 I HA 0.369 4.566 4.170 0.046 0.000 0.293 21 I C -0.334 175.860 176.117 0.128 0.000 0.992 21 I CA -1.003 60.398 61.300 0.168 0.000 1.149 21 I CB 1.929 39.956 38.000 0.045 0.000 1.315 21 I HN 0.123 nan 8.210 nan 0.000 0.446 22 V N 4.630 124.636 119.914 0.153 0.000 2.409 22 V HA 0.273 4.420 4.120 0.046 0.000 0.291 22 V C -0.459 175.669 176.094 0.056 0.000 1.020 22 V CA -0.595 61.765 62.300 0.101 0.000 0.848 22 V CB 1.818 33.751 31.823 0.184 0.000 0.990 22 V HN 0.624 nan 8.190 nan 0.000 0.430 23 D N 3.770 124.168 120.400 -0.003 0.000 2.274 23 D HA 0.295 4.963 4.640 0.046 0.000 0.239 23 D C 0.563 176.854 176.300 -0.016 0.000 1.104 23 D CA -0.238 53.749 54.000 -0.021 0.000 0.840 23 D CB 2.102 42.870 40.800 -0.054 0.000 1.100 23 D HN 0.436 nan 8.370 nan 0.000 0.477 24 V N 1.804 121.720 119.914 0.003 0.000 3.376 24 V HA 0.383 4.530 4.120 0.046 0.000 0.313 24 V C 0.938 177.026 176.094 -0.010 0.000 1.393 24 V CA -0.485 61.816 62.300 0.001 0.000 1.125 24 V CB -0.567 31.266 31.823 0.016 0.000 1.037 24 V HN 0.262 nan 8.190 nan 0.000 0.440 25 R N 1.899 122.393 120.500 -0.010 0.000 2.774 25 R HA 0.345 4.713 4.340 0.046 0.000 0.269 25 R C 0.948 177.239 176.300 -0.016 0.000 1.068 25 R CA 0.672 56.769 56.100 -0.006 0.000 1.180 25 R CB 0.357 30.659 30.300 0.003 0.000 1.077 25 R HN 0.642 nan 8.270 nan 0.000 0.513 26 T N -1.754 112.793 114.554 -0.011 0.000 2.813 26 T HA 0.001 4.379 4.350 0.046 0.000 0.297 26 T C 0.708 175.398 174.700 -0.017 0.000 1.036 26 T CA -0.811 61.279 62.100 -0.016 0.000 1.044 26 T CB 0.580 69.442 68.868 -0.010 0.000 0.993 26 T HN 0.399 nan 8.240 nan 0.000 0.535 27 D N 0.432 120.819 120.400 -0.022 0.000 2.144 27 D HA -0.081 4.586 4.640 0.046 0.000 0.199 27 D C 2.004 178.302 176.300 -0.005 0.000 0.984 27 D CA 1.292 55.279 54.000 -0.022 0.000 0.834 27 D CB -0.141 40.644 40.800 -0.024 0.000 0.955 27 D HN 0.778 nan 8.370 nan 0.000 0.465 28 E N 0.446 120.645 120.200 -0.001 0.000 2.110 28 E HA -0.168 4.209 4.350 0.046 0.000 0.193 28 E C 1.968 178.577 176.600 0.015 0.000 0.988 28 E CA 0.921 57.325 56.400 0.007 0.000 0.804 28 E CB 0.050 29.752 29.700 0.004 0.000 0.745 28 E HN 0.414 nan 8.360 nan 0.000 0.458 29 E N -0.278 119.931 120.200 0.014 0.000 2.051 29 E HA -0.120 4.257 4.350 0.046 0.000 0.189 29 E C 2.253 178.878 176.600 0.042 0.000 0.979 29 E CA 1.576 57.990 56.400 0.024 0.000 0.803 29 E CB -0.073 29.639 29.700 0.019 0.000 0.761 29 E HN 0.305 nan 8.360 nan 0.000 0.451 30 T N -0.462 114.116 114.554 0.040 0.000 3.007 30 T HA 0.113 4.490 4.350 0.046 0.000 0.270 30 T C 1.035 175.832 174.700 0.162 0.000 1.107 30 T CA 0.386 62.538 62.100 0.088 0.000 1.118 30 T CB -0.145 68.718 68.868 -0.009 0.000 0.889 30 T HN 0.138 nan 8.240 nan 0.000 0.506 34 Y N -0.097 120.178 120.300 -0.043 0.000 2.677 34 Y HA 0.789 5.364 4.550 0.042 0.000 0.334 34 Y C -0.162 175.669 175.900 -0.116 0.000 1.154 34 Y CA -1.943 56.102 58.100 -0.092 0.000 1.070 34 Y CB 1.060 39.471 38.460 -0.082 0.000 1.294 34 Y HN 0.517 nan 8.280 nan 0.000 0.475 35 I N 3.316 123.856 120.570 -0.050 0.000 2.556 35 I HA 0.181 4.379 4.170 0.046 0.000 0.284 35 I C -2.240 173.887 176.117 0.017 0.000 1.114 35 I CA -1.611 59.586 61.300 -0.172 0.000 1.418 35 I CB 0.625 38.334 38.000 -0.486 0.000 1.394 35 I HN 0.357 nan 8.210 nan 0.000 0.552 36 P HA -0.015 nan 4.420 nan 0.000 0.262 36 P C -0.109 177.245 177.300 0.090 0.000 1.182 36 P CA 0.528 63.649 63.100 0.035 0.000 0.761 36 P CB 0.250 31.964 31.700 0.022 0.000 0.795 37 N N -0.939 117.844 118.700 0.138 0.000 2.984 37 N HA -0.173 4.595 4.740 0.046 0.000 0.227 37 N C 0.132 175.683 175.510 0.069 0.000 0.903 37 N CA 1.296 54.402 53.050 0.093 0.000 0.995 37 N CB -1.757 36.766 38.487 0.061 0.000 1.065 37 N HN 0.562 nan 8.380 nan 0.000 0.585 38 A N 1.184 124.055 122.820 0.084 0.000 2.483 38 A HA 0.278 4.625 4.320 0.046 0.000 0.238 38 A C 0.594 178.155 177.584 -0.040 0.000 1.070 38 A CA 0.303 52.353 52.037 0.022 0.000 0.770 38 A CB 0.339 19.346 19.000 0.012 0.000 1.008 38 A HN 0.204 nan 8.150 nan 0.000 0.497 39 K N 1.255 121.627 120.400 -0.048 0.000 2.322 39 K HA 0.347 4.694 4.320 0.046 0.000 0.283 39 K C -0.949 175.571 176.600 -0.134 0.000 1.042 39 K CA 0.204 56.430 56.287 -0.101 0.000 0.958 39 K CB 0.616 33.044 32.500 -0.121 0.000 0.984 39 K HN 0.557 nan 8.250 nan 0.000 0.473 40 L N 5.892 127.003 121.223 -0.187 0.000 2.259 40 L HA 0.398 4.766 4.340 0.046 0.000 0.288 40 L C -0.320 176.474 176.870 -0.127 0.000 1.051 40 L CA -0.312 54.412 54.840 -0.193 0.000 0.824 40 L CB 0.084 41.961 42.059 -0.305 0.000 1.206 40 L HN 0.512 nan 8.230 nan 0.000 0.429 41 I N 4.746 125.269 120.570 -0.079 0.000 2.583 41 I HA 0.303 4.500 4.170 0.046 0.000 0.276 41 I C -2.268 173.833 176.117 -0.027 0.000 1.089 41 I CA -1.706 59.567 61.300 -0.046 0.000 1.103 41 I CB 1.683 39.675 38.000 -0.014 0.000 1.209 41 I HN 0.307 nan 8.210 nan 0.000 0.484 45 T N -1.937 112.574 114.554 -0.072 0.000 3.044 45 T HA 0.215 4.592 4.350 0.046 0.000 0.260 45 T C 1.908 176.575 174.700 -0.056 0.000 1.019 45 T CA -0.155 61.912 62.100 -0.056 0.000 0.921 45 T CB 0.248 69.094 68.868 -0.038 0.000 1.053 45 T HN -0.065 nan 8.240 nan 0.000 0.533 46 I N 2.430 122.944 120.570 -0.094 0.000 2.208 46 I HA -0.021 4.176 4.170 0.046 0.000 0.245 46 I C -0.769 175.301 176.117 -0.079 0.000 1.097 46 I CA 1.150 62.405 61.300 -0.074 0.000 1.363 46 I CB -1.658 36.246 38.000 -0.159 0.000 1.051 46 I HN 0.235 nan 8.210 nan 0.000 0.413 47 P HA -0.097 nan 4.420 nan 0.000 0.228 47 P C 0.699 178.024 177.300 0.043 0.000 1.151 47 P CA 1.168 64.247 63.100 -0.036 0.000 0.770 47 P CB -0.061 31.585 31.700 -0.090 0.000 0.786 48 D N -1.662 118.745 120.400 0.012 0.000 2.339 48 D HA 0.063 4.730 4.640 0.046 0.000 0.217 48 D C 0.541 176.866 176.300 0.041 0.000 1.050 48 D CA 0.483 54.497 54.000 0.023 0.000 0.856 48 D CB -0.161 40.639 40.800 0.000 0.000 0.922 48 D HN 0.202 nan 8.370 nan 0.000 0.518 49 N N 0.349 119.097 118.700 0.080 0.000 2.466 49 N HA 0.135 4.902 4.740 0.046 0.000 0.272 49 N C 1.446 177.087 175.510 0.217 0.000 1.455 49 N CA -0.008 53.103 53.050 0.102 0.000 0.875 49 N CB 1.212 39.744 38.487 0.076 0.000 1.372 49 N HN 0.082 nan 8.380 nan 0.000 0.492 50 L N 0.326 121.667 121.223 0.195 0.000 2.127 50 L HA -0.196 4.172 4.340 0.046 0.000 0.211 50 L C 1.816 178.819 176.870 0.221 0.000 1.089 50 L CA 1.058 56.031 54.840 0.222 0.000 0.757 50 L CB -0.294 41.828 42.059 0.106 0.000 0.899 50 L HN 0.111 nan 8.230 nan 0.000 0.434 51 N N -0.146 118.626 118.700 0.119 0.000 2.096 51 N HA -0.204 4.563 4.740 0.046 0.000 0.195 51 N C 1.876 177.407 175.510 0.035 0.000 1.017 51 N CA 1.769 54.858 53.050 0.065 0.000 0.870 51 N CB -0.406 38.098 38.487 0.029 0.000 1.024 51 N HN 0.179 nan 8.380 nan 0.000 0.434 52 S N -0.554 115.128 115.700 -0.029 0.000 2.507 52 S HA 0.033 4.531 4.470 0.046 0.000 0.235 52 S C 0.060 174.386 174.600 -0.456 0.000 0.988 52 S CA 0.494 58.531 58.200 -0.271 0.000 0.944 52 S CB -0.170 62.746 63.200 -0.473 0.000 0.762 52 S HN 0.174 nan 8.310 nan 0.000 0.526 53 F N 2.092 121.949 119.950 -0.154 0.000 2.492 53 F HA 0.508 5.059 4.527 0.041 0.000 0.327 53 F C 0.281 176.070 175.800 -0.019 0.000 1.079 53 F CA -1.571 56.258 58.000 -0.286 0.000 0.967 53 F CB 1.077 39.759 39.000 -0.530 0.000 1.169 53 F HN -0.001 nan 8.300 nan 0.000 0.472 54 N N -0.166 118.751 118.700 0.362 0.000 2.453 54 N HA 0.380 5.147 4.740 0.046 0.000 0.290 54 N C -0.461 175.210 175.510 0.268 0.000 1.250 54 N CA -0.990 52.212 53.050 0.253 0.000 0.815 54 N CB 1.331 39.923 38.487 0.174 0.000 1.381 54 N HN 0.439 nan 8.380 nan 0.000 0.510 55 K N -0.523 119.965 120.400 0.148 0.000 2.487 55 K HA 0.127 4.474 4.320 0.046 0.000 0.192 55 K C 0.028 176.680 176.600 0.086 0.000 1.027 55 K CA 0.240 56.592 56.287 0.107 0.000 1.054 55 K CB -0.092 32.442 32.500 0.056 0.000 0.824 55 K HN 0.454 nan 8.250 nan 0.000 0.510 56 N N 0.843 119.595 118.700 0.086 0.000 2.356 56 N HA 0.009 4.776 4.740 0.046 0.000 0.178 56 N C 0.059 175.574 175.510 0.009 0.000 1.075 56 N CA 0.484 53.559 53.050 0.041 0.000 0.889 56 N CB 0.555 39.061 38.487 0.031 0.000 0.999 56 N HN 0.246 nan 8.380 nan 0.000 0.464 57 E N 0.364 120.567 120.200 0.004 0.000 2.227 57 E HA 0.375 4.752 4.350 0.046 0.000 0.268 57 E C -0.251 176.202 176.600 -0.245 0.000 0.990 57 E CA -0.657 55.632 56.400 -0.186 0.000 0.856 57 E CB 2.100 31.565 29.700 -0.392 0.000 1.159 57 E HN -0.013 nan 8.360 nan 0.000 0.401 58 I N 1.806 122.179 120.570 -0.329 0.000 2.385 58 I HA 0.190 4.388 4.170 0.046 0.000 0.294 58 I C -0.854 174.941 176.117 -0.536 0.000 0.988 58 I CA -0.443 60.665 61.300 -0.321 0.000 1.265 58 I CB 0.495 38.319 38.000 -0.294 0.000 1.388 58 I HN 0.336 nan 8.210 nan 0.000 0.480 59 Y N 5.115 125.291 120.300 -0.206 0.000 2.341 59 Y HA 0.430 5.006 4.550 0.043 0.000 0.338 59 Y C -0.829 174.934 175.900 -0.229 0.000 0.965 59 Y CA -0.635 57.415 58.100 -0.083 0.000 1.108 59 Y CB 1.181 39.738 38.460 0.161 0.000 1.180 59 Y HN 0.327 nan 8.280 nan 0.000 0.458 60 Y N 4.015 124.436 120.300 0.201 0.000 2.367 60 Y HA 0.390 4.960 4.550 0.033 0.000 0.342 60 Y C -0.235 175.747 175.900 0.136 0.000 0.979 60 Y CA -0.819 57.365 58.100 0.139 0.000 1.161 60 Y CB 0.629 39.149 38.460 0.100 0.000 1.155 60 Y HN 0.319 nan 8.280 nan 0.000 0.503 61 I N 4.939 125.644 120.570 0.225 0.000 2.336 61 I HA 0.359 4.556 4.170 0.046 0.000 0.292 61 I C -0.398 175.794 176.117 0.125 0.000 0.991 61 I CA -0.760 60.636 61.300 0.160 0.000 1.227 61 I CB 1.221 39.294 38.000 0.120 0.000 1.366 61 I HN 0.318 nan 8.210 nan 0.000 0.466 62 V N 6.567 126.531 119.914 0.084 0.000 2.735 62 V HA 0.631 4.779 4.120 0.046 0.000 0.310 62 V C -0.593 175.522 176.094 0.035 0.000 1.061 62 V CA -0.119 62.213 62.300 0.053 0.000 0.913 62 V CB 2.225 34.045 31.823 -0.004 0.000 1.005 62 V HN 1.039 nan 8.190 nan 0.000 0.428 63 C N 3.762 123.088 119.300 0.043 0.000 3.387 63 C HA 0.811 5.298 4.460 0.046 0.000 0.361 63 C C 1.982 177.003 174.990 0.051 0.000 3.137 63 C CA 0.314 59.353 59.018 0.036 0.000 1.405 63 C CB 1.344 29.105 27.740 0.035 0.000 3.576 63 C HN 1.082 nan 8.230 nan 0.000 0.496 64 A N -0.131 122.721 122.820 0.054 0.000 1.930 64 A HA 0.242 4.590 4.320 0.046 0.000 0.217 64 A C 1.572 179.226 177.584 0.115 0.000 1.175 64 A CA 2.257 54.340 52.037 0.076 0.000 0.627 64 A CB -0.779 18.259 19.000 0.063 0.000 0.815 64 A HN 1.545 nan 8.150 nan 0.000 0.443 65 G N -3.760 105.097 108.800 0.095 0.000 3.738 65 G HA2 0.432 4.419 3.960 0.046 0.000 0.241 65 G HA3 0.432 4.419 3.960 0.046 0.000 0.241 65 G C 0.895 175.829 174.900 0.057 0.000 1.068 65 G CA 0.741 45.898 45.100 0.096 0.000 0.899 65 G HN 1.631 nan 8.290 nan 0.000 0.519 66 G N -0.489 108.346 108.800 0.059 0.000 2.141 66 G HA2 -0.243 3.744 3.960 0.046 0.000 0.231 66 G HA3 -0.243 3.744 3.960 0.046 0.000 0.231 66 G C 0.912 175.835 174.900 0.039 0.000 0.984 66 G CA 0.557 45.688 45.100 0.052 0.000 0.660 66 G HN 0.623 nan 8.290 nan 0.000 0.525 67 V N 0.154 120.089 119.914 0.035 0.000 2.484 67 V HA 0.115 4.263 4.120 0.046 0.000 0.236 67 V C 2.706 178.814 176.094 0.023 0.000 1.062 67 V CA 2.119 64.435 62.300 0.027 0.000 1.081 67 V CB -0.433 31.405 31.823 0.024 0.000 0.751 67 V HN 0.354 nan 8.190 nan 0.000 0.484 68 R N 1.049 121.562 120.500 0.021 0.000 2.117 68 R HA -0.191 4.176 4.340 0.046 0.000 0.243 68 R C 2.486 178.795 176.300 0.016 0.000 1.143 68 R CA 1.917 58.024 56.100 0.013 0.000 0.968 68 R CB -0.477 29.829 30.300 0.009 0.000 0.863 68 R HN 0.707 nan 8.270 nan 0.000 0.444 69 S N 0.060 115.777 115.700 0.029 0.000 2.402 69 S HA -0.068 4.429 4.470 0.046 0.000 0.229 69 S C 2.156 176.779 174.600 0.037 0.000 1.021 69 S CA 0.871 59.095 58.200 0.039 0.000 0.974 69 S CB -0.098 63.135 63.200 0.056 0.000 0.800 69 S HN 0.380 nan 8.310 nan 0.000 0.484 70 A N 2.585 125.425 122.820 0.034 0.000 1.898 70 A HA -0.042 4.305 4.320 0.046 0.000 0.216 70 A C 2.252 179.851 177.584 0.025 0.000 1.181 70 A CA 1.422 53.477 52.037 0.030 0.000 0.620 70 A CB -0.516 18.500 19.000 0.027 0.000 0.819 70 A HN 0.586 nan 8.150 nan 0.000 0.442 71 K N -0.359 120.053 120.400 0.021 0.000 2.097 71 K HA -0.048 4.299 4.320 0.046 0.000 0.205 71 K C 1.829 178.449 176.600 0.034 0.000 1.050 71 K CA 1.329 57.629 56.287 0.022 0.000 0.938 71 K CB -0.387 32.117 32.500 0.007 0.000 0.718 71 K HN 0.306 nan 8.250 nan 0.000 0.442 72 V N 1.333 121.259 119.914 0.019 0.000 2.407 72 V HA -0.209 3.938 4.120 0.046 0.000 0.248 72 V C 2.311 178.428 176.094 0.038 0.000 1.055 72 V CA 1.384 63.698 62.300 0.024 0.000 1.049 72 V CB -0.314 31.512 31.823 0.005 0.000 0.662 72 V HN 0.076 nan 8.190 nan 0.000 0.455 73 V N -0.033 119.896 119.914 0.024 0.000 2.343 73 V HA -0.284 3.863 4.120 0.046 0.000 0.247 73 V C 2.423 178.514 176.094 -0.005 0.000 1.051 73 V CA 2.156 64.459 62.300 0.004 0.000 1.036 73 V CB -0.643 31.188 31.823 0.014 0.000 0.654 73 V HN 0.635 nan 8.190 nan 0.000 0.451 74 E N -0.984 119.226 120.200 0.017 0.000 2.077 74 E HA -0.267 4.111 4.350 0.046 0.000 0.193 74 E C 2.105 178.705 176.600 0.000 0.000 0.989 74 E CA 1.774 58.179 56.400 0.008 0.000 0.800 74 E CB -0.266 29.448 29.700 0.023 0.000 0.746 74 E HN 0.781 nan 8.360 nan 0.000 0.452 75 Y N 1.336 121.585 120.300 -0.085 0.000 2.200 75 Y HA -0.161 4.415 4.550 0.043 0.000 0.290 75 Y C 1.934 177.743 175.900 -0.152 0.000 1.137 75 Y CA 1.270 59.307 58.100 -0.105 0.000 1.163 75 Y CB -0.070 38.328 38.460 -0.104 0.000 0.988 75 Y HN -0.077 nan 8.280 nan 0.000 0.518 76 L N 0.009 121.143 121.223 -0.147 0.000 2.056 76 L HA -0.174 4.193 4.340 0.046 0.000 0.207 76 L C 2.443 179.152 176.870 -0.268 0.000 1.078 76 L CA 1.509 56.162 54.840 -0.311 0.000 0.749 76 L CB -0.591 41.264 42.059 -0.340 0.000 0.901 76 L HN 0.246 nan 8.230 nan 0.000 0.433 77 E N 0.382 120.479 120.200 -0.170 0.000 2.049 77 E HA -0.278 4.100 4.350 0.046 0.000 0.198 77 E C 2.219 178.725 176.600 -0.156 0.000 1.007 77 E CA 1.396 57.720 56.400 -0.128 0.000 0.809 77 E CB -0.189 29.463 29.700 -0.080 0.000 0.749 77 E HN 0.504 nan 8.360 nan 0.000 0.450 78 A N 1.068 123.771 122.820 -0.196 0.000 2.178 78 A HA -0.133 4.215 4.320 0.046 0.000 0.218 78 A C 1.515 178.948 177.584 -0.251 0.000 1.157 78 A CA 1.016 52.930 52.037 -0.205 0.000 0.689 78 A CB -0.140 18.730 19.000 -0.216 0.000 0.787 78 A HN 0.167 nan 8.150 nan 0.000 0.465 79 N N -1.176 117.333 118.700 -0.319 0.000 2.203 79 N HA 0.191 4.958 4.740 0.046 0.000 0.207 79 N C 0.847 176.246 175.510 -0.184 0.000 1.130 79 N CA 0.799 53.676 53.050 -0.289 0.000 0.861 79 N CB 0.776 39.011 38.487 -0.421 0.000 1.005 79 N HN 0.559 nan 8.380 nan 0.000 0.507 80 G N 1.417 110.128 108.800 -0.147 0.000 2.132 80 G HA2 -0.238 3.749 3.960 0.046 0.000 0.228 80 G HA3 -0.238 3.749 3.960 0.046 0.000 0.228 80 G C -0.159 174.703 174.900 -0.063 0.000 1.000 80 G CA -0.206 44.842 45.100 -0.087 0.000 0.693 80 G HN 0.270 nan 8.290 nan 0.000 0.515 81 I N 0.476 120.989 120.570 -0.095 0.000 2.433 81 I HA 0.338 4.535 4.170 0.046 0.000 0.292 81 I C -0.543 175.565 176.117 -0.015 0.000 1.001 81 I CA -0.921 60.351 61.300 -0.046 0.000 1.119 81 I CB 1.844 39.737 38.000 -0.179 0.000 1.289 81 I HN 0.001 nan 8.210 nan 0.000 0.438 82 D N 6.022 126.464 120.400 0.069 0.000 2.374 82 D HA 0.486 5.153 4.640 0.046 0.000 0.240 82 D C -0.593 175.731 176.300 0.041 0.000 1.229 82 D CA 0.154 54.173 54.000 0.032 0.000 0.895 82 D CB 0.750 41.560 40.800 0.017 0.000 1.046 82 D HN 0.583 nan 8.370 nan 0.000 0.498 83 A N 2.936 125.750 122.820 -0.009 0.000 2.374 83 A HA 0.728 5.075 4.320 0.046 0.000 0.317 83 A C -1.048 176.501 177.584 -0.059 0.000 1.094 83 A CA -0.647 51.380 52.037 -0.016 0.000 0.765 83 A CB 1.741 20.735 19.000 -0.010 0.000 1.268 83 A HN 0.309 nan 8.150 nan 0.000 0.438 84 V N 2.044 121.909 119.914 -0.081 0.000 2.577 84 V HA 0.292 4.440 4.120 0.046 0.000 0.303 84 V C -0.381 175.763 176.094 0.084 0.000 1.042 84 V CA -0.882 61.404 62.300 -0.023 0.000 0.872 84 V CB 1.927 33.693 31.823 -0.096 0.000 0.998 84 V HN 0.954 nan 8.190 nan 0.000 0.423 85 N N 2.816 121.572 118.700 0.093 0.000 2.497 85 N HA 0.270 5.037 4.740 0.046 0.000 0.271 85 N C -0.580 175.021 175.510 0.151 0.000 1.142 85 N CA -0.020 53.095 53.050 0.108 0.000 0.965 85 N CB 1.409 39.940 38.487 0.074 0.000 1.077 85 N HN 0.433 nan 8.380 nan 0.000 0.462 86 V N 4.143 124.153 119.914 0.161 0.000 2.339 86 V HA 0.103 4.251 4.120 0.046 0.000 0.261 86 V C 0.432 176.603 176.094 0.128 0.000 1.058 86 V CA -0.655 61.749 62.300 0.172 0.000 0.897 86 V CB -0.200 31.736 31.823 0.187 0.000 1.052 86 V HN 0.730 nan 8.190 nan 0.000 0.480 87 E N 4.245 124.510 120.200 0.108 0.000 2.360 87 E HA 0.456 4.833 4.350 0.046 0.000 0.269 87 E C 1.096 177.737 176.600 0.069 0.000 1.022 87 E CA 0.217 56.661 56.400 0.073 0.000 0.887 87 E CB 0.884 30.616 29.700 0.053 0.000 0.990 87 E HN 0.830 nan 8.360 nan 0.000 0.426 88 G N 2.501 111.327 108.800 0.043 0.000 2.205 88 G HA2 -0.275 3.712 3.960 0.046 0.000 0.261 88 G HA3 -0.275 3.712 3.960 0.046 0.000 0.261 88 G C 0.842 175.795 174.900 0.089 0.000 0.980 88 G CA 0.149 45.261 45.100 0.022 0.000 0.632 88 G HN 1.618 nan 8.290 nan 0.000 0.533 92 A N 1.877 124.874 122.820 0.295 0.000 1.930 92 A HA -0.138 4.209 4.320 0.046 0.000 0.217 92 A C 2.039 179.739 177.584 0.193 0.000 1.175 92 A CA 1.269 53.422 52.037 0.194 0.000 0.627 92 A CB -1.110 17.955 19.000 0.108 0.000 0.815 92 A HN 0.725 nan 8.150 nan 0.000 0.443 93 W N 0.602 121.944 121.300 0.070 0.000 2.363 93 W HA 0.184 4.856 4.660 0.021 0.000 0.296 93 W C 0.918 177.459 176.519 0.038 0.000 1.212 93 W CA 2.525 59.897 57.345 0.045 0.000 1.260 93 W CB -0.549 28.938 29.460 0.045 0.000 1.131 93 W HN 0.589 nan 8.180 nan 0.000 0.530 94 G N 0.817 109.792 108.800 0.291 0.000 2.660 94 G HA2 -0.279 3.708 3.960 0.046 0.000 0.247 94 G HA3 -0.279 3.708 3.960 0.046 0.000 0.247 94 G C -0.396 174.639 174.900 0.225 0.000 1.328 94 G CA 0.064 45.268 45.100 0.173 0.000 0.884 94 G HN 0.243 nan 8.290 nan 0.000 0.531 95 D N -0.537 119.940 120.400 0.129 0.000 2.538 95 D HA 0.313 4.980 4.640 0.046 0.000 0.231 95 D C 0.185 176.536 176.300 0.085 0.000 1.229 95 D CA -0.074 53.990 54.000 0.107 0.000 0.828 95 D CB 0.403 41.236 40.800 0.054 0.000 1.035 95 D HN 0.420 nan 8.370 nan 0.000 0.495 96 E N 0.271 120.529 120.200 0.097 0.000 2.231 96 E HA 0.495 4.872 4.350 0.046 0.000 0.277 96 E C 1.207 177.866 176.600 0.098 0.000 0.999 96 E CA -0.373 56.064 56.400 0.061 0.000 0.827 96 E CB 1.424 31.136 29.700 0.021 0.000 1.101 96 E HN 0.228 nan 8.360 nan 0.000 0.393 97 G N 2.109 110.944 108.800 0.058 0.000 2.160 97 G HA2 -0.268 3.719 3.960 0.046 0.000 0.251 97 G HA3 -0.268 3.719 3.960 0.046 0.000 0.251 97 G C 0.141 175.078 174.900 0.063 0.000 1.008 97 G CA 0.339 45.478 45.100 0.064 0.000 0.724 97 G HN 0.331 nan 8.290 nan 0.000 0.514 98 L N -0.451 120.785 121.223 0.022 0.000 2.416 98 L HA 0.646 5.013 4.340 0.046 0.000 0.262 98 L C 0.734 177.495 176.870 -0.182 0.000 1.093 98 L CA -0.760 54.039 54.840 -0.068 0.000 0.801 98 L CB 1.247 43.268 42.059 -0.063 0.000 1.191 98 L HN 0.316 nan 8.230 nan 0.000 0.459 99 E N 1.807 121.763 120.200 -0.407 0.000 2.202 99 E HA 0.574 4.952 4.350 0.046 0.000 0.272 99 E C -1.299 174.905 176.600 -0.660 0.000 0.951 99 E CA -0.756 55.342 56.400 -0.504 0.000 0.813 99 E CB 1.916 31.264 29.700 -0.587 0.000 1.151 99 E HN 0.500 nan 8.360 nan 0.000 0.398 100 I N 0.139 120.526 120.570 -0.306 0.000 2.499 100 I HA 0.449 4.646 4.170 0.046 0.000 0.288 100 I C -1.260 174.865 176.117 0.014 0.000 1.048 100 I CA -1.101 60.130 61.300 -0.114 0.000 1.062 100 I CB 1.851 39.825 38.000 -0.044 0.000 1.238 100 I HN 0.271 nan 8.210 nan 0.000 0.426 101 K N 4.515 124.999 120.400 0.140 0.000 2.312 101 K HA 0.442 4.789 4.320 0.046 0.000 0.287 101 K C 0.166 176.801 176.600 0.060 0.000 1.062 101 K CA -0.492 55.862 56.287 0.111 0.000 0.934 101 K CB 1.214 33.807 32.500 0.155 0.000 1.027 101 K HN 0.599 nan 8.250 nan 0.000 0.478 102 S N 0.000 115.722 115.700 0.036 0.000 2.498 102 S HA 0.000 4.497 4.470 0.046 0.000 0.327 102 S CA 0.000 58.215 58.200 0.025 0.000 1.107 102 S CB 0.000 63.210 63.200 0.016 0.000 0.593 102 S HN 0.000 nan 8.310 nan 0.000 0.517