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 1vs7_1_N DATA FIRST_RESID 1 DATA SEQUENCE AKQSMKAREV KRVALADKYF AKRAELKAII SDVNAXXXXR WNAVLKLQTL DATA SEQUENCE PRDSSPSRQR NRCRQTGRPH GFLRKFGLSR IKVREAAMRG EIPGLKKASW 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 0.000 177.591 177.584 0.012 0.000 1.274 1 A CA 0.000 52.041 52.037 0.006 0.000 0.836 1 A CB 0.000 19.001 19.000 0.001 0.000 0.831 2 K N -0.196 120.209 120.400 0.008 0.000 5.946 2 K HA -0.158 4.162 4.320 0.000 0.000 0.541 2 K C 0.666 177.273 176.600 0.012 0.000 1.298 2 K CA 0.987 57.280 56.287 0.010 0.000 1.487 2 K CB -0.841 31.667 32.500 0.013 0.000 1.783 2 K HN 0.621 nan 8.250 nan 0.000 0.380 3 Q N 0.995 120.801 119.800 0.010 0.000 1.992 3 Q HA -0.257 4.083 4.340 0.000 0.000 0.216 3 Q C 1.870 177.877 176.000 0.013 0.000 1.047 3 Q CA 3.087 58.896 55.803 0.010 0.000 0.899 3 Q CB -0.605 28.138 28.738 0.008 0.000 1.021 3 Q HN 0.726 nan 8.270 nan 0.000 0.421 4 S N -1.175 114.532 115.700 0.011 0.000 2.389 4 S HA -0.282 4.188 4.470 0.000 0.000 0.229 4 S C 1.846 176.455 174.600 0.015 0.000 1.048 4 S CA 2.119 60.326 58.200 0.012 0.000 1.117 4 S CB -0.420 62.786 63.200 0.010 0.000 1.020 4 S HN 0.483 nan 8.310 nan 0.000 0.430 5 M N 0.915 120.525 119.600 0.017 0.000 2.202 5 M HA -0.112 4.368 4.480 0.000 0.000 0.262 5 M C 2.291 178.606 176.300 0.025 0.000 1.063 5 M CA 1.738 57.051 55.300 0.022 0.000 1.097 5 M CB -0.528 32.087 32.600 0.024 0.000 1.382 5 M HN 0.482 nan 8.290 nan 0.000 0.413 6 K N -0.051 120.363 120.400 0.023 0.000 2.097 6 K HA -0.096 4.224 4.320 0.000 0.000 0.205 6 K C 1.579 178.194 176.600 0.025 0.000 1.050 6 K CA 1.411 57.713 56.287 0.026 0.000 0.938 6 K CB -0.042 32.470 32.500 0.021 0.000 0.718 6 K HN 0.310 nan 8.250 nan 0.000 0.442 7 A N 1.140 123.973 122.820 0.021 0.000 2.206 7 A HA -0.007 4.313 4.320 0.000 0.000 0.211 7 A C 1.805 179.400 177.584 0.019 0.000 1.158 7 A CA 0.347 52.396 52.037 0.019 0.000 0.761 7 A CB -0.262 18.748 19.000 0.016 0.000 0.801 7 A HN 0.287 nan 8.150 nan 0.000 0.473 8 R N -0.109 120.403 120.500 0.020 0.000 2.080 8 R HA -0.160 4.180 4.340 0.000 0.000 0.236 8 R C 1.925 178.237 176.300 0.020 0.000 1.137 8 R CA 1.905 58.016 56.100 0.018 0.000 0.943 8 R CB -0.264 30.048 30.300 0.020 0.000 0.846 8 R HN 0.655 nan 8.270 nan 0.000 0.431 9 E N 0.025 120.241 120.200 0.026 0.000 2.076 9 E HA -0.097 4.253 4.350 0.000 0.000 0.190 9 E C 2.091 178.708 176.600 0.028 0.000 0.979 9 E CA 0.861 57.277 56.400 0.027 0.000 0.807 9 E CB 0.079 29.800 29.700 0.036 0.000 0.761 9 E HN 0.048 nan 8.360 nan 0.000 0.454 10 V N 2.008 121.940 119.914 0.030 0.000 2.277 10 V HA -0.344 3.776 4.120 0.000 0.000 0.253 10 V C 2.190 178.301 176.094 0.027 0.000 1.067 10 V CA 1.857 64.174 62.300 0.029 0.000 1.047 10 V CB -0.472 31.366 31.823 0.026 0.000 0.649 10 V HN 0.195 nan 8.190 nan 0.000 0.447 11 K N -0.465 119.948 120.400 0.023 0.000 2.067 11 K HA -0.016 4.304 4.320 0.000 0.000 0.203 11 K C 2.232 178.845 176.600 0.020 0.000 1.048 11 K CA 0.965 57.265 56.287 0.020 0.000 0.954 11 K CB -0.467 32.041 32.500 0.014 0.000 0.737 11 K HN 0.392 nan 8.250 nan 0.000 0.444 12 R N 1.254 121.765 120.500 0.017 0.000 2.119 12 R HA -0.150 4.190 4.340 0.000 0.000 0.246 12 R C 2.030 178.348 176.300 0.030 0.000 1.146 12 R CA 1.553 57.663 56.100 0.017 0.000 0.962 12 R CB -0.167 30.142 30.300 0.015 0.000 0.863 12 R HN -0.064 nan 8.270 nan 0.000 0.442 13 V N 0.762 120.695 119.914 0.031 0.000 2.255 13 V HA -0.170 3.950 4.120 0.000 0.000 0.243 13 V C 2.509 178.635 176.094 0.053 0.000 1.038 13 V CA 1.834 64.156 62.300 0.037 0.000 1.008 13 V CB -0.920 30.922 31.823 0.031 0.000 0.645 13 V HN 0.560 nan 8.190 nan 0.000 0.449 14 A N -0.091 122.758 122.820 0.048 0.000 2.042 14 A HA -0.211 4.109 4.320 0.000 0.000 0.222 14 A C 2.196 179.827 177.584 0.078 0.000 1.167 14 A CA 1.958 54.029 52.037 0.057 0.000 0.649 14 A CB -0.639 18.389 19.000 0.046 0.000 0.809 14 A HN 0.533 nan 8.150 nan 0.000 0.457 15 L N -0.982 120.282 121.223 0.068 0.000 1.955 15 L HA -0.242 4.098 4.340 0.000 0.000 0.213 15 L C 3.125 180.090 176.870 0.159 0.000 1.072 15 L CA 1.374 56.254 54.840 0.067 0.000 0.755 15 L CB -0.894 41.161 42.059 -0.006 0.000 0.888 15 L HN 0.421 nan 8.230 nan 0.000 0.432 16 A N -0.090 122.854 122.820 0.208 0.000 1.997 16 A HA -0.266 4.054 4.320 0.000 0.000 0.221 16 A C 1.860 179.624 177.584 0.299 0.000 1.172 16 A CA 2.181 54.447 52.037 0.380 0.000 0.645 16 A CB -0.645 18.509 19.000 0.256 0.000 0.813 16 A HN 0.486 nan 8.150 nan 0.000 0.454 17 D N 0.170 120.680 120.400 0.183 0.000 2.088 17 D HA -0.112 4.528 4.640 0.000 0.000 0.196 17 D C 1.100 177.485 176.300 0.142 0.000 0.983 17 D CA 1.421 55.503 54.000 0.137 0.000 0.846 17 D CB -0.511 40.344 40.800 0.091 0.000 0.992 17 D HN 0.461 nan 8.370 nan 0.000 0.448 18 K N -0.701 119.781 120.400 0.136 0.000 2.878 18 K HA 0.035 4.355 4.320 0.000 0.000 0.242 18 K C 0.144 176.839 176.600 0.158 0.000 0.985 18 K CA 0.195 56.550 56.287 0.114 0.000 1.168 18 K CB 0.135 32.697 32.500 0.102 0.000 0.993 18 K HN 0.267 nan 8.250 nan 0.000 0.476 19 Y N -1.381 118.931 120.300 0.019 0.000 2.975 19 Y HA 0.192 4.742 4.550 -0.000 0.000 0.127 19 Y C -0.464 175.411 175.900 -0.043 0.000 0.925 19 Y CA -0.776 57.295 58.100 -0.048 0.000 1.894 19 Y CB 0.522 38.925 38.460 -0.095 0.000 1.270 19 Y HN -0.126 nan 8.280 nan 0.000 0.235 20 F N 1.925 122.020 119.950 0.242 0.000 2.519 20 F HA 0.262 4.789 4.527 0.000 0.000 0.381 20 F C 0.646 176.484 175.800 0.063 0.000 1.076 20 F CA 1.227 59.304 58.000 0.129 0.000 1.095 20 F CB 0.121 39.180 39.000 0.097 0.000 1.046 20 F HN 0.371 nan 8.300 nan 0.000 0.559 21 A N 3.658 126.601 122.820 0.204 0.000 1.775 21 A HA 0.148 4.468 4.320 0.000 0.000 0.152 21 A C 1.365 178.994 177.584 0.075 0.000 1.560 21 A CA -0.545 51.562 52.037 0.117 0.000 2.842 21 A CB 0.050 19.090 19.000 0.066 0.000 3.010 21 A HN 0.406 nan 8.150 nan 0.000 1.290 22 K N 0.311 120.726 120.400 0.026 0.000 2.097 22 K HA -0.093 4.227 4.320 0.000 0.000 0.206 22 K C 1.987 178.594 176.600 0.011 0.000 1.049 22 K CA 1.765 58.058 56.287 0.010 0.000 0.933 22 K CB -0.160 32.331 32.500 -0.015 0.000 0.717 22 K HN 0.404 nan 8.250 nan 0.000 0.442 23 R N 0.448 120.941 120.500 -0.011 0.000 2.153 23 R HA 0.024 4.364 4.340 0.000 0.000 0.218 23 R C 2.269 178.597 176.300 0.048 0.000 1.072 23 R CA 0.879 56.966 56.100 -0.021 0.000 0.990 23 R CB -0.223 30.015 30.300 -0.104 0.000 0.889 23 R HN 0.176 nan 8.270 nan 0.000 0.452 24 A N 1.251 124.149 122.820 0.130 0.000 1.933 24 A HA -0.149 4.171 4.320 0.000 0.000 0.218 24 A C 1.579 179.276 177.584 0.188 0.000 1.175 24 A CA 1.203 53.424 52.037 0.307 0.000 0.628 24 A CB -0.193 19.064 19.000 0.428 0.000 0.814 24 A HN 0.115 nan 8.150 nan 0.000 0.444 25 E N -0.296 119.970 120.200 0.110 0.000 2.515 25 E HA -0.089 4.261 4.350 0.000 0.000 0.201 25 E C 1.411 178.051 176.600 0.067 0.000 1.071 25 E CA 0.066 56.510 56.400 0.074 0.000 0.880 25 E CB -0.305 29.424 29.700 0.047 0.000 0.828 25 E HN 0.483 nan 8.360 nan 0.000 0.540 26 L N 1.140 122.411 121.223 0.081 0.000 2.197 26 L HA -0.276 4.064 4.340 0.000 0.000 0.215 26 L C 1.892 178.804 176.870 0.069 0.000 1.095 26 L CA 1.708 56.590 54.840 0.070 0.000 0.764 26 L CB -0.290 41.817 42.059 0.079 0.000 0.897 26 L HN 0.061 nan 8.230 nan 0.000 0.436 27 K N -0.918 119.527 120.400 0.075 0.000 1.971 27 K HA -0.197 4.123 4.320 0.000 0.000 0.221 27 K C 1.954 178.583 176.600 0.049 0.000 1.050 27 K CA 1.732 58.056 56.287 0.061 0.000 0.967 27 K CB -0.711 31.820 32.500 0.052 0.000 0.733 27 K HN 0.348 nan 8.250 nan 0.000 0.445 28 A N 1.197 124.041 122.820 0.040 0.000 2.172 28 A HA -0.049 4.271 4.320 0.000 0.000 0.216 28 A C 1.784 179.387 177.584 0.032 0.000 1.154 28 A CA 0.860 52.916 52.037 0.032 0.000 0.701 28 A CB -0.744 18.271 19.000 0.024 0.000 0.789 28 A HN 0.207 nan 8.150 nan 0.000 0.465 29 I N -0.492 120.100 120.570 0.036 0.000 3.252 29 I HA -0.102 4.069 4.170 0.000 0.000 0.151 29 I C 0.748 176.887 176.117 0.038 0.000 1.031 29 I CA 0.560 61.878 61.300 0.030 0.000 1.364 29 I CB -0.389 37.629 38.000 0.030 0.000 1.211 29 I HN 0.064 nan 8.210 nan 0.000 0.436 30 I N 1.203 121.804 120.570 0.052 0.000 2.397 30 I HA -0.020 4.150 4.170 0.000 0.000 0.291 30 I C 0.806 176.994 176.117 0.118 0.000 1.125 30 I CA 0.417 61.767 61.300 0.082 0.000 1.961 30 I CB -0.389 37.674 38.000 0.105 0.000 1.508 30 I HN 0.391 nan 8.210 nan 0.000 0.886 31 S N 2.362 118.118 115.700 0.094 0.000 4.997 31 S HA 0.058 4.528 4.470 0.000 0.000 0.169 31 S C -0.360 174.282 174.600 0.070 0.000 1.122 31 S CA -0.253 58.000 58.200 0.088 0.000 1.305 31 S CB -0.029 63.212 63.200 0.068 0.000 1.806 31 S HN 0.483 nan 8.310 nan 0.000 0.547 32 D N 2.688 123.119 120.400 0.051 0.000 2.163 32 D HA 0.443 5.083 4.640 0.000 0.000 0.248 32 D C -0.075 176.245 176.300 0.033 0.000 1.035 32 D CA -0.275 53.748 54.000 0.039 0.000 0.872 32 D CB 1.781 42.598 40.800 0.029 0.000 1.183 32 D HN 0.334 nan 8.370 nan 0.000 0.445 33 V N 0.926 120.857 119.914 0.029 0.000 2.357 33 V HA 0.071 4.191 4.120 0.000 0.000 0.239 33 V C 0.150 176.251 176.094 0.012 0.000 1.168 33 V CA 0.205 62.517 62.300 0.020 0.000 1.262 33 V CB -0.849 30.985 31.823 0.018 0.000 1.314 33 V HN 0.474 nan 8.190 nan 0.000 0.486 34 N N 2.518 121.223 118.700 0.010 0.000 2.677 34 N HA 0.309 5.049 4.740 0.000 0.000 0.242 34 N C 1.105 176.614 175.510 -0.002 0.000 1.044 34 N CA 0.745 53.798 53.050 0.005 0.000 0.934 34 N CB 0.589 39.081 38.487 0.009 0.000 1.595 34 N HN 0.707 nan 8.380 nan 0.000 0.459 41 W N 4.733 126.037 121.300 0.006 0.000 2.251 41 W HA 0.089 4.749 4.660 -0.000 0.000 0.327 41 W C 0.753 177.276 176.519 0.007 0.000 1.361 41 W CA 0.231 57.580 57.345 0.006 0.000 1.234 41 W CB 0.510 29.973 29.460 0.005 0.000 1.212 41 W HN 0.475 nan 8.180 nan 0.000 0.557 42 N N 3.673 122.200 118.700 -0.290 0.000 2.493 42 N HA -0.198 4.542 4.740 0.000 0.000 0.191 42 N C 1.594 177.135 175.510 0.051 0.000 1.041 42 N CA 1.287 54.251 53.050 -0.143 0.000 0.904 42 N CB 0.081 38.413 38.487 -0.258 0.000 0.948 42 N HN 0.532 nan 8.380 nan 0.000 0.446 43 A N 0.717 123.712 122.820 0.292 0.000 1.827 43 A HA -0.130 4.190 4.320 0.000 0.000 0.215 43 A C 2.424 180.101 177.584 0.154 0.000 1.212 43 A CA 1.516 53.726 52.037 0.288 0.000 0.624 43 A CB -1.143 18.085 19.000 0.381 0.000 0.853 43 A HN 0.093 nan 8.150 nan 0.000 0.450 44 V N 0.624 120.628 119.914 0.149 0.000 2.380 44 V HA -0.276 3.844 4.120 0.000 0.000 0.251 44 V C 2.545 178.687 176.094 0.080 0.000 1.063 44 V CA 2.035 64.394 62.300 0.098 0.000 1.055 44 V CB -0.874 31.004 31.823 0.092 0.000 0.657 44 V HN 0.521 nan 8.190 nan 0.000 0.455 45 L N -0.326 120.943 121.223 0.077 0.000 1.933 45 L HA -0.222 4.118 4.340 0.000 0.000 0.220 45 L C 1.952 178.845 176.870 0.039 0.000 1.078 45 L CA 1.878 56.746 54.840 0.048 0.000 0.773 45 L CB -0.885 41.188 42.059 0.023 0.000 0.890 45 L HN 0.183 nan 8.230 nan 0.000 0.434 46 K N 0.198 120.616 120.400 0.030 0.000 2.743 46 K HA -0.009 4.311 4.320 0.000 0.000 0.219 46 K C 1.060 177.681 176.600 0.035 0.000 1.003 46 K CA 0.085 56.387 56.287 0.024 0.000 1.156 46 K CB 0.084 32.590 32.500 0.010 0.000 0.932 46 K HN 0.166 nan 8.250 nan 0.000 0.490 47 L N 0.152 121.401 121.223 0.045 0.000 2.547 47 L HA 0.019 4.359 4.340 0.000 0.000 0.218 47 L C 0.470 177.365 176.870 0.040 0.000 1.048 47 L CA 0.723 55.589 54.840 0.044 0.000 0.859 47 L CB 0.395 42.485 42.059 0.053 0.000 1.128 47 L HN 0.065 nan 8.230 nan 0.000 0.483 48 Q N 0.703 120.534 119.800 0.051 0.000 2.800 48 Q HA 0.169 4.509 4.340 0.000 0.000 0.261 48 Q C -0.379 175.653 176.000 0.053 0.000 1.093 48 Q CA 0.534 56.373 55.803 0.061 0.000 0.943 48 Q CB -1.400 27.393 28.738 0.093 0.000 1.591 48 Q HN 0.390 nan 8.270 nan 0.000 0.429 49 T N -1.205 113.369 114.554 0.034 0.000 3.401 49 T HA 0.546 4.896 4.350 0.000 0.000 0.341 49 T C 0.106 174.814 174.700 0.013 0.000 1.674 49 T CA -0.684 61.431 62.100 0.025 0.000 1.600 49 T CB -0.056 68.825 68.868 0.021 0.000 0.974 49 T HN 0.427 nan 8.240 nan 0.000 0.672 50 L N -1.303 119.919 121.223 -0.001 0.000 3.610 50 L HA 0.453 4.793 4.340 0.000 0.000 0.362 50 L C -1.067 175.737 176.870 -0.111 0.000 1.003 50 L CA -0.485 54.344 54.840 -0.018 0.000 1.443 50 L CB -1.357 40.728 42.059 0.044 0.000 2.184 50 L HN 0.205 nan 8.230 nan 0.000 0.613 51 P HA 0.160 nan 4.420 nan 0.000 0.212 51 P C 1.044 178.314 177.300 -0.049 0.000 1.163 51 P CA 0.957 63.941 63.100 -0.194 0.000 0.892 51 P CB 0.594 32.183 31.700 -0.184 0.000 0.766 52 R N 0.240 120.768 120.500 0.048 0.000 2.921 52 R HA -0.273 4.067 4.340 0.000 0.000 0.193 52 R C 1.289 177.616 176.300 0.046 0.000 0.860 52 R CA 2.504 58.630 56.100 0.043 0.000 1.474 52 R CB -2.467 27.837 30.300 0.005 0.000 0.643 52 R HN 0.280 nan 8.270 nan 0.000 0.634 53 D N -0.354 120.051 120.400 0.008 0.000 2.371 53 D HA 0.093 4.733 4.640 0.000 0.000 0.234 53 D C 1.162 177.476 176.300 0.023 0.000 1.049 53 D CA 1.228 55.232 54.000 0.007 0.000 0.907 53 D CB 0.030 40.822 40.800 -0.013 0.000 0.891 53 D HN 0.315 nan 8.370 nan 0.000 0.531 54 S N -1.498 114.242 115.700 0.067 0.000 2.511 54 S HA 0.132 4.602 4.470 0.000 0.000 0.214 54 S C 0.798 175.610 174.600 0.353 0.000 0.997 54 S CA -0.362 57.933 58.200 0.157 0.000 0.908 54 S CB -0.150 63.063 63.200 0.022 0.000 0.803 54 S HN 0.178 nan 8.310 nan 0.000 0.504 55 S N 2.607 118.472 115.700 0.275 0.000 2.559 55 S HA 0.125 4.595 4.470 0.000 0.000 0.282 55 S C -1.000 173.496 174.600 -0.173 0.000 1.336 55 S CA -0.814 57.366 58.200 -0.034 0.000 1.037 55 S CB 0.803 64.002 63.200 -0.002 0.000 0.853 55 S HN 0.374 nan 8.310 nan 0.000 0.523 56 P HA -0.033 nan 4.420 nan 0.000 0.213 56 P C 1.170 178.386 177.300 -0.139 0.000 1.170 56 P CA 1.118 64.081 63.100 -0.229 0.000 0.889 56 P CB -0.306 31.221 31.700 -0.288 0.000 0.782 57 S N -0.396 115.222 115.700 -0.137 0.000 2.571 57 S HA -0.053 4.417 4.470 0.000 0.000 0.245 57 S C 1.573 176.131 174.600 -0.071 0.000 0.976 57 S CA 0.533 58.674 58.200 -0.097 0.000 0.954 57 S CB -0.794 62.354 63.200 -0.087 0.000 0.756 57 S HN 0.198 nan 8.310 nan 0.000 0.535 58 R N 0.965 121.428 120.500 -0.061 0.000 2.449 58 R HA 0.184 4.524 4.340 0.000 0.000 0.262 58 R C 0.110 176.394 176.300 -0.027 0.000 1.006 58 R CA 0.141 56.220 56.100 -0.034 0.000 1.104 58 R CB 0.161 30.451 30.300 -0.016 0.000 1.206 58 R HN 0.541 nan 8.270 nan 0.000 0.538 59 Q N -0.914 118.862 119.800 -0.041 0.000 2.306 59 Q HA 0.348 4.688 4.340 0.000 0.000 0.269 59 Q C 0.249 176.226 176.000 -0.038 0.000 1.053 59 Q CA -0.661 55.125 55.803 -0.029 0.000 0.879 59 Q CB 2.005 30.722 28.738 -0.034 0.000 1.344 59 Q HN -0.115 nan 8.270 nan 0.000 0.464 60 R N -0.054 120.440 120.500 -0.009 0.000 2.544 60 R HA 0.168 4.508 4.340 0.000 0.000 0.303 60 R C 0.086 176.415 176.300 0.048 0.000 0.939 60 R CA 0.915 57.016 56.100 0.001 0.000 1.102 60 R CB 0.273 30.610 30.300 0.060 0.000 1.440 60 R HN 1.004 nan 8.270 nan 0.000 0.532 61 N N -0.072 118.671 118.700 0.073 0.000 1.961 61 N HA -0.327 4.413 4.740 0.000 0.000 0.215 61 N C -1.173 174.558 175.510 0.369 0.000 0.579 61 N CA 1.790 54.947 53.050 0.179 0.000 4.210 61 N CB -0.731 37.777 38.487 0.036 0.000 0.734 61 N HN 0.229 nan 8.380 nan 0.000 0.239 62 R N -1.106 119.769 120.500 0.625 0.000 3.169 62 R HA -0.197 4.143 4.340 0.000 0.000 0.589 62 R C -0.298 176.019 176.300 0.029 0.000 0.903 62 R CA 0.751 57.010 56.100 0.266 0.000 1.755 62 R CB -1.601 28.782 30.300 0.138 0.000 1.999 62 R HN 0.602 nan 8.270 nan 0.000 0.586 63 C N 2.152 121.336 119.300 -0.192 0.000 2.651 63 C HA 0.108 4.568 4.460 0.000 0.000 0.410 63 C C 2.247 177.210 174.990 -0.046 0.000 1.372 63 C CA 0.156 59.060 59.018 -0.189 0.000 1.707 63 C CB -0.020 27.609 27.740 -0.185 0.000 2.501 63 C HN 0.872 nan 8.230 nan 0.000 0.598 64 R N 3.147 123.644 120.500 -0.005 0.000 2.070 64 R HA -0.144 4.196 4.340 0.000 0.000 0.232 64 R C 2.187 178.491 176.300 0.007 0.000 1.138 64 R CA 2.639 58.753 56.100 0.024 0.000 0.936 64 R CB -0.545 29.782 30.300 0.045 0.000 0.839 64 R HN 0.930 nan 8.270 nan 0.000 0.429 65 Q N -0.287 119.512 119.800 -0.003 0.000 1.900 65 Q HA -0.209 4.131 4.340 0.000 0.000 0.219 65 Q C 1.898 177.891 176.000 -0.012 0.000 1.012 65 Q CA 3.394 59.192 55.803 -0.008 0.000 0.876 65 Q CB -0.736 27.992 28.738 -0.017 0.000 0.952 65 Q HN 0.570 nan 8.270 nan 0.000 0.419 66 T N -4.221 110.319 114.554 -0.023 0.000 2.818 66 T HA 0.364 4.714 4.350 0.000 0.000 0.246 66 T C 0.972 175.662 174.700 -0.017 0.000 1.036 66 T CA 0.461 62.548 62.100 -0.021 0.000 1.160 66 T CB -0.249 68.602 68.868 -0.029 0.000 0.869 66 T HN 0.868 nan 8.240 nan 0.000 0.419 67 G N 1.133 109.915 108.800 -0.030 0.000 2.565 67 G HA2 0.103 4.063 3.960 0.000 0.000 0.229 67 G HA3 0.103 4.063 3.960 0.000 0.000 0.229 67 G C -0.479 174.409 174.900 -0.020 0.000 1.242 67 G CA -0.497 44.593 45.100 -0.016 0.000 1.055 67 G HN 0.675 nan 8.290 nan 0.000 0.604 68 R N 2.135 122.600 120.500 -0.059 0.000 2.500 68 R HA 0.562 4.902 4.340 0.000 0.000 0.299 68 R C -2.268 173.986 176.300 -0.076 0.000 1.038 68 R CA -1.639 54.434 56.100 -0.045 0.000 0.903 68 R CB 2.661 32.924 30.300 -0.061 0.000 1.177 68 R HN 0.254 nan 8.270 nan 0.000 0.455 69 P HA 0.046 nan 4.420 nan 0.000 0.339 69 P C -0.151 177.297 177.300 0.247 0.000 1.413 69 P CA 0.328 63.547 63.100 0.198 0.000 0.833 69 P CB 0.499 32.356 31.700 0.261 0.000 2.004 70 H N -1.475 117.713 119.070 0.196 0.000 1.452 70 H HA -0.245 4.311 4.556 0.000 0.000 0.090 70 H C 1.197 176.629 175.328 0.174 0.000 0.651 70 H CA 2.228 58.372 56.048 0.160 0.000 1.901 70 H CB -2.465 27.340 29.762 0.071 0.000 2.257 70 H HN 0.680 nan 8.280 nan 0.000 0.961 71 G N 1.115 110.039 108.800 0.206 0.000 2.138 71 G HA2 0.298 4.258 3.960 0.000 0.000 0.263 71 G HA3 0.298 4.258 3.960 0.000 0.000 0.263 71 G C -0.745 174.147 174.900 -0.014 0.000 1.103 71 G CA 0.362 45.515 45.100 0.089 0.000 1.014 71 G HN 0.238 nan 8.290 nan 0.000 0.418 72 F N 0.700 120.684 119.950 0.056 0.000 2.675 72 F HA 0.728 5.255 4.527 0.000 0.000 0.324 72 F C 0.043 175.864 175.800 0.034 0.000 1.106 72 F CA -1.022 57.003 58.000 0.041 0.000 0.970 72 F CB 2.193 41.202 39.000 0.015 0.000 1.385 72 F HN 0.219 nan 8.300 nan 0.000 0.489 73 L N 3.010 124.471 121.223 0.398 0.000 2.434 73 L HA 0.175 4.515 4.340 0.000 0.000 0.255 73 L C 0.743 177.673 176.870 0.100 0.000 1.248 73 L CA -0.422 54.511 54.840 0.154 0.000 0.870 73 L CB 1.079 43.201 42.059 0.105 0.000 1.029 73 L HN 0.628 nan 8.230 nan 0.000 0.514 74 R N 0.351 120.894 120.500 0.071 0.000 2.224 74 R HA -0.306 4.034 4.340 0.000 0.000 0.255 74 R C 1.725 177.996 176.300 -0.049 0.000 1.130 74 R CA 2.234 58.335 56.100 0.002 0.000 0.957 74 R CB -0.206 30.053 30.300 -0.069 0.000 0.907 74 R HN 0.381 nan 8.270 nan 0.000 0.446 75 K N 0.165 120.442 120.400 -0.204 0.000 1.988 75 K HA -0.155 4.165 4.320 0.000 0.000 0.221 75 K C 2.015 178.498 176.600 -0.196 0.000 1.053 75 K CA 2.170 58.253 56.287 -0.340 0.000 0.959 75 K CB -0.643 31.395 32.500 -0.770 0.000 0.728 75 K HN 0.245 nan 8.250 nan 0.000 0.447 76 F N -1.241 118.745 119.950 0.060 0.000 2.456 76 F HA 0.146 4.673 4.527 0.000 0.000 0.298 76 F C 1.639 177.477 175.800 0.062 0.000 1.104 76 F CA 0.209 58.238 58.000 0.049 0.000 1.435 76 F CB -0.039 38.982 39.000 0.034 0.000 1.078 76 F HN 0.367 nan 8.300 nan 0.000 0.546 77 G N 1.085 110.018 108.800 0.222 0.000 2.166 77 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 77 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 77 G C -0.281 174.704 174.900 0.140 0.000 0.986 77 G CA -0.029 45.211 45.100 0.233 0.000 0.683 77 G HN 0.165 nan 8.290 nan 0.000 0.527 78 L N 0.859 122.150 121.223 0.113 0.000 2.333 78 L HA 0.742 5.082 4.340 0.000 0.000 0.269 78 L C 1.219 178.024 176.870 -0.109 0.000 1.010 78 L CA -0.378 54.453 54.840 -0.015 0.000 0.818 78 L CB 1.655 43.740 42.059 0.042 0.000 1.306 78 L HN 0.467 nan 8.230 nan 0.000 0.430 79 S N 1.428 117.006 115.700 -0.205 0.000 2.572 79 S HA 0.064 4.534 4.470 0.000 0.000 0.267 79 S C 1.315 175.883 174.600 -0.053 0.000 1.361 79 S CA 0.252 58.332 58.200 -0.200 0.000 1.009 79 S CB 0.224 63.324 63.200 -0.166 0.000 0.888 79 S HN 0.729 nan 8.310 nan 0.000 0.553 80 R N 0.828 121.318 120.500 -0.017 0.000 2.139 80 R HA -0.134 4.206 4.340 0.000 0.000 0.243 80 R C 1.745 178.055 176.300 0.016 0.000 1.145 80 R CA 1.940 58.059 56.100 0.032 0.000 0.976 80 R CB -0.912 29.412 30.300 0.039 0.000 0.866 80 R HN 0.749 nan 8.270 nan 0.000 0.449 81 I N 0.986 121.550 120.570 -0.010 0.000 2.130 81 I HA -0.166 4.005 4.170 0.000 0.000 0.234 81 I C 2.112 178.216 176.117 -0.022 0.000 1.067 81 I CA 1.120 62.410 61.300 -0.016 0.000 1.339 81 I CB -0.362 37.622 38.000 -0.026 0.000 1.073 81 I HN 0.029 nan 8.210 nan 0.000 0.405 82 K N 0.959 121.340 120.400 -0.032 0.000 2.107 82 K HA -0.169 4.151 4.320 0.000 0.000 0.211 82 K C 1.871 178.445 176.600 -0.044 0.000 1.049 82 K CA 1.213 57.478 56.287 -0.037 0.000 0.927 82 K CB -0.996 31.480 32.500 -0.039 0.000 0.714 82 K HN 0.174 nan 8.250 nan 0.000 0.452 83 V N 0.793 120.693 119.914 -0.024 0.000 2.214 83 V HA -0.332 3.788 4.120 0.000 0.000 0.247 83 V C 2.450 178.486 176.094 -0.096 0.000 1.051 83 V CA 2.371 64.635 62.300 -0.060 0.000 1.003 83 V CB -0.550 31.317 31.823 0.074 0.000 0.635 83 V HN 0.398 nan 8.190 nan 0.000 0.447 84 R N -0.227 120.248 120.500 -0.041 0.000 2.103 84 R HA -0.231 4.109 4.340 0.000 0.000 0.242 84 R C 2.304 178.574 176.300 -0.050 0.000 1.142 84 R CA 2.035 58.112 56.100 -0.038 0.000 0.960 84 R CB -0.407 29.886 30.300 -0.012 0.000 0.858 84 R HN 0.560 nan 8.270 nan 0.000 0.439 85 E N 0.190 120.363 120.200 -0.045 0.000 2.082 85 E HA -0.261 4.089 4.350 0.000 0.000 0.215 85 E C 1.769 178.337 176.600 -0.052 0.000 1.048 85 E CA 2.166 58.541 56.400 -0.042 0.000 0.869 85 E CB -0.361 29.316 29.700 -0.039 0.000 0.773 85 E HN 0.573 nan 8.360 nan 0.000 0.466 86 A N 0.410 123.186 122.820 -0.072 0.000 2.030 86 A HA 0.240 4.560 4.320 0.000 0.000 0.215 86 A C 2.304 179.828 177.584 -0.100 0.000 1.164 86 A CA 1.244 53.233 52.037 -0.079 0.000 0.697 86 A CB -0.226 18.723 19.000 -0.085 0.000 0.827 86 A HN 0.263 nan 8.150 nan 0.000 0.457 87 A N -0.109 122.631 122.820 -0.133 0.000 1.927 87 A HA -0.227 4.093 4.320 0.000 0.000 0.220 87 A C 2.103 179.636 177.584 -0.085 0.000 1.185 87 A CA 2.169 54.117 52.037 -0.148 0.000 0.639 87 A CB -0.494 18.413 19.000 -0.154 0.000 0.820 87 A HN 0.429 nan 8.150 nan 0.000 0.451 88 M N -1.176 118.387 119.600 -0.061 0.000 2.349 88 M HA 0.033 4.513 4.480 0.000 0.000 0.266 88 M C 1.702 177.981 176.300 -0.036 0.000 1.076 88 M CA 0.874 56.151 55.300 -0.039 0.000 1.126 88 M CB -0.908 31.675 32.600 -0.030 0.000 1.392 88 M HN 0.326 nan 8.290 nan 0.000 0.440 89 R N 0.419 120.893 120.500 -0.042 0.000 2.328 89 R HA 0.106 4.446 4.340 0.000 0.000 0.200 89 R C 0.917 177.195 176.300 -0.036 0.000 0.983 89 R CA 0.571 56.650 56.100 -0.035 0.000 1.062 89 R CB -0.413 29.866 30.300 -0.035 0.000 0.956 89 R HN 0.596 nan 8.270 nan 0.000 0.479 90 G N 1.560 110.335 108.800 -0.042 0.000 2.187 90 G HA2 -0.287 3.673 3.960 0.000 0.000 0.261 90 G HA3 -0.287 3.673 3.960 0.000 0.000 0.261 90 G C 0.684 175.558 174.900 -0.043 0.000 1.000 90 G CA 0.505 45.583 45.100 -0.038 0.000 0.718 90 G HN 0.347 nan 8.290 nan 0.000 0.519 91 E N -0.636 119.530 120.200 -0.057 0.000 2.347 91 E HA 0.080 4.430 4.350 0.000 0.000 0.196 91 E C 1.405 177.963 176.600 -0.070 0.000 1.008 91 E CA 0.564 56.931 56.400 -0.056 0.000 0.852 91 E CB 0.321 29.985 29.700 -0.061 0.000 0.783 91 E HN 0.701 nan 8.360 nan 0.000 0.505 92 I N 3.461 123.971 120.570 -0.100 0.000 2.354 92 I HA 0.173 4.343 4.170 0.000 0.000 0.292 92 I C -2.179 173.901 176.117 -0.063 0.000 0.989 92 I CA -2.232 58.995 61.300 -0.122 0.000 1.188 92 I CB 1.754 39.587 38.000 -0.277 0.000 1.342 92 I HN -0.235 nan 8.210 nan 0.000 0.457 93 P HA 0.213 nan 4.420 nan 0.000 0.282 93 P C 0.582 177.900 177.300 0.029 0.000 1.274 93 P CA 0.240 63.344 63.100 0.008 0.000 0.770 93 P CB 1.480 33.192 31.700 0.020 0.000 0.867 94 G N 2.880 111.695 108.800 0.025 0.000 2.336 94 G HA2 -0.229 3.731 3.960 0.000 0.000 0.233 94 G HA3 -0.229 3.731 3.960 0.000 0.000 0.233 94 G C 0.061 174.989 174.900 0.047 0.000 1.053 94 G CA -0.319 44.806 45.100 0.041 0.000 0.625 94 G HN 0.572 nan 8.290 nan 0.000 0.511 95 L N 1.644 122.888 121.223 0.034 0.000 2.559 95 L HA 0.515 4.855 4.340 0.000 0.000 0.274 95 L C 0.550 177.434 176.870 0.023 0.000 1.205 95 L CA 1.453 56.310 54.840 0.029 0.000 0.907 95 L CB 0.692 42.713 42.059 -0.064 0.000 1.153 95 L HN 0.588 nan 8.230 nan 0.000 0.490 96 K N 3.246 123.675 120.400 0.047 0.000 2.367 96 K HA 0.308 4.628 4.320 0.000 0.000 0.272 96 K C -0.800 175.837 176.600 0.061 0.000 1.046 96 K CA -0.944 55.369 56.287 0.044 0.000 0.895 96 K CB 1.569 34.097 32.500 0.047 0.000 1.512 96 K HN 0.282 nan 8.250 nan 0.000 0.433 97 K N 1.432 121.866 120.400 0.057 0.000 2.315 97 K HA 0.200 4.520 4.320 0.000 0.000 0.291 97 K C -0.741 175.924 176.600 0.108 0.000 1.074 97 K CA -0.058 56.268 56.287 0.065 0.000 0.936 97 K CB 0.684 33.209 32.500 0.041 0.000 1.049 97 K HN 0.594 nan 8.250 nan 0.000 0.471 98 A N 3.136 126.046 122.820 0.150 0.000 2.444 98 A HA 0.246 4.566 4.320 0.000 0.000 0.287 98 A C 0.185 177.930 177.584 0.267 0.000 1.195 98 A CA -0.181 52.026 52.037 0.284 0.000 0.858 98 A CB -0.258 18.960 19.000 0.362 0.000 1.117 98 A HN 0.656 nan 8.150 nan 0.000 0.521 99 S N 1.793 117.685 115.700 0.320 0.000 2.564 99 S HA 0.890 5.360 4.470 0.000 0.000 0.274 99 S C -0.773 174.044 174.600 0.362 0.000 1.124 99 S CA -0.389 57.875 58.200 0.107 0.000 0.869 99 S CB 1.206 64.417 63.200 0.019 0.000 1.105 99 S HN 1.853 nan 8.310 nan 0.000 0.472 100 W N 0.000 121.305 121.300 0.009 0.000 2.388 100 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 100 W CA 0.000 57.350 57.345 0.008 0.000 1.226 100 W CB 0.000 29.465 29.460 0.008 0.000 1.126 100 W HN 0.000 nan 8.180 nan 0.000 0.535