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 3df6_1_B DATA FIRST_RESID 1 DATA SEQUENCE GDTHEFHKLL IKVVDLFLED RIKEFEXKLN TTLDELEFEE LIGKPDSSNS DATA SEQUENCE AENNGIFIDE YSYDASENAX KKLFVEYVRQ PEFKYTVLSI KGVNDWVRE 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.930 174.900 0.050 0.000 0.946 1 G CA 0.000 45.131 45.100 0.052 0.000 0.502 2 D N 0.043 120.459 120.400 0.025 0.000 2.182 2 D HA -0.052 4.588 4.640 -0.000 0.000 0.201 2 D C 2.461 178.775 176.300 0.023 0.000 0.986 2 D CA 1.975 55.984 54.000 0.014 0.000 0.847 2 D CB -0.073 40.719 40.800 -0.012 0.000 0.942 2 D HN 0.301 nan 8.370 nan 0.000 0.467 3 T N -0.740 113.817 114.554 0.005 0.000 2.809 3 T HA -0.141 4.209 4.350 -0.000 0.000 0.260 3 T C 1.765 176.311 174.700 -0.258 0.000 1.039 3 T CA 1.120 63.175 62.100 -0.075 0.000 1.141 3 T CB -0.358 68.470 68.868 -0.066 0.000 0.869 3 T HN 0.239 nan 8.240 nan 0.000 0.437 4 H N 1.677 120.642 119.070 -0.175 0.000 2.352 4 H HA -0.049 4.507 4.556 -0.000 0.000 0.299 4 H C 2.199 177.508 175.328 -0.033 0.000 1.097 4 H CA 1.543 57.530 56.048 -0.102 0.000 1.311 4 H CB -0.077 29.677 29.762 -0.014 0.000 1.377 4 H HN 0.165 nan 8.280 nan 0.000 0.504 5 E N -0.159 119.990 120.200 -0.085 0.000 2.077 5 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 5 E C 2.133 178.728 176.600 -0.009 0.000 0.989 5 E CA 0.868 57.221 56.400 -0.079 0.000 0.800 5 E CB -0.712 28.993 29.700 0.008 0.000 0.746 5 E HN 0.487 nan 8.360 nan 0.000 0.452 6 F N 1.798 121.667 119.950 -0.135 0.000 2.095 6 F HA -0.198 4.329 4.527 0.000 0.000 0.298 6 F C 2.100 177.910 175.800 0.017 0.000 1.104 6 F CA 1.838 59.798 58.000 -0.065 0.000 1.232 6 F CB -0.726 38.236 39.000 -0.064 0.000 0.987 6 F HN 0.153 nan 8.300 nan 0.000 0.475 7 H N -0.514 118.436 119.070 -0.200 0.000 2.389 7 H HA -0.089 4.467 4.556 -0.000 0.000 0.299 7 H C 2.236 177.408 175.328 -0.261 0.000 1.081 7 H CA 1.015 56.880 56.048 -0.306 0.000 1.345 7 H CB -0.025 29.655 29.762 -0.137 0.000 1.393 7 H HN 0.237 nan 8.280 nan 0.000 0.520 8 K N 0.783 121.082 120.400 -0.168 0.000 2.057 8 K HA -0.146 4.174 4.320 -0.000 0.000 0.207 8 K C 2.248 178.778 176.600 -0.117 0.000 1.049 8 K CA 0.965 57.143 56.287 -0.182 0.000 0.931 8 K CB -0.214 32.129 32.500 -0.262 0.000 0.714 8 K HN 0.189 nan 8.250 nan 0.000 0.440 9 L N 1.513 122.687 121.223 -0.083 0.000 2.042 9 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 9 L C 2.060 178.872 176.870 -0.096 0.000 1.076 9 L CA 1.340 56.149 54.840 -0.051 0.000 0.749 9 L CB -0.190 41.893 42.059 0.040 0.000 0.893 9 L HN 0.144 nan 8.230 nan 0.000 0.432 10 L N -0.565 120.567 121.223 -0.153 0.000 2.046 10 L HA -0.257 4.083 4.340 -0.000 0.000 0.208 10 L C 2.512 179.291 176.870 -0.152 0.000 1.077 10 L CA 1.596 56.328 54.840 -0.179 0.000 0.747 10 L CB -0.539 41.360 42.059 -0.267 0.000 0.896 10 L HN 0.306 nan 8.230 nan 0.000 0.432 11 I N -0.205 120.282 120.570 -0.139 0.000 2.226 11 I HA -0.300 3.870 4.170 -0.000 0.000 0.245 11 I C 2.518 178.563 176.117 -0.119 0.000 1.100 11 I CA 1.440 62.665 61.300 -0.126 0.000 1.374 11 I CB -0.280 37.653 38.000 -0.112 0.000 1.057 11 I HN 0.189 nan 8.210 nan 0.000 0.413 12 K N 0.264 120.597 120.400 -0.111 0.000 2.097 12 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 12 K C 2.083 178.607 176.600 -0.128 0.000 1.049 12 K CA 1.092 57.318 56.287 -0.102 0.000 0.933 12 K CB -0.211 32.240 32.500 -0.082 0.000 0.717 12 K HN 0.134 nan 8.250 nan 0.000 0.442 13 V N 1.049 120.858 119.914 -0.175 0.000 2.287 13 V HA -0.254 3.866 4.120 -0.000 0.000 0.248 13 V C 2.244 178.147 176.094 -0.319 0.000 1.053 13 V CA 1.655 63.775 62.300 -0.299 0.000 1.027 13 V CB -0.346 31.222 31.823 -0.426 0.000 0.646 13 V HN 0.096 nan 8.190 nan 0.000 0.447 14 V N 0.137 119.921 119.914 -0.216 0.000 2.343 14 V HA -0.257 3.863 4.120 -0.000 0.000 0.247 14 V C 2.281 178.371 176.094 -0.006 0.000 1.051 14 V CA 2.142 64.425 62.300 -0.028 0.000 1.036 14 V CB -0.773 31.050 31.823 0.001 0.000 0.654 14 V HN 0.565 nan 8.190 nan 0.000 0.451 15 D N 0.222 120.572 120.400 -0.083 0.000 2.104 15 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 15 D C 2.118 178.368 176.300 -0.084 0.000 0.994 15 D CA 1.349 55.291 54.000 -0.096 0.000 0.830 15 D CB -0.301 40.443 40.800 -0.092 0.000 0.959 15 D HN 0.345 nan 8.370 nan 0.000 0.452 16 L N -0.257 120.925 121.223 -0.068 0.000 2.093 16 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 16 L C 2.319 179.185 176.870 -0.006 0.000 1.085 16 L CA 0.540 55.350 54.840 -0.051 0.000 0.755 16 L CB -0.324 41.700 42.059 -0.059 0.000 0.904 16 L HN -0.020 nan 8.230 nan 0.000 0.435 17 F N 0.745 120.629 119.950 -0.110 0.000 2.102 17 F HA -0.213 4.314 4.527 0.000 0.000 0.298 17 F C 2.090 177.874 175.800 -0.027 0.000 1.105 17 F CA 1.545 59.542 58.000 -0.006 0.000 1.239 17 F CB -0.284 38.801 39.000 0.141 0.000 0.991 17 F HN -0.124 nan 8.300 nan 0.000 0.474 18 L N 0.140 121.143 121.223 -0.367 0.000 2.131 18 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 18 L C 2.216 178.888 176.870 -0.330 0.000 1.092 18 L CA 1.550 56.093 54.840 -0.494 0.000 0.759 18 L CB -0.851 40.966 42.059 -0.404 0.000 0.903 18 L HN 0.186 nan 8.230 nan 0.000 0.435 19 E N -0.375 119.699 120.200 -0.210 0.000 2.409 19 E HA -0.218 4.132 4.350 -0.000 0.000 0.198 19 E C 0.259 176.781 176.600 -0.129 0.000 1.024 19 E CA 0.575 56.890 56.400 -0.140 0.000 0.861 19 E CB 0.000 29.644 29.700 -0.093 0.000 0.788 19 E HN 0.325 nan 8.360 nan 0.000 0.521 20 D N -0.668 119.631 120.400 -0.169 0.000 2.981 20 D HA -0.216 4.424 4.640 -0.000 0.000 0.223 20 D C 0.800 177.082 176.300 -0.029 0.000 1.151 20 D CA 0.727 54.664 54.000 -0.105 0.000 0.827 20 D CB -0.640 40.104 40.800 -0.094 0.000 1.101 20 D HN 0.180 nan 8.370 nan 0.000 0.426 21 R N -0.208 120.279 120.500 -0.022 0.000 2.075 21 R HA 0.152 4.492 4.340 -0.000 0.000 0.226 21 R C 0.922 177.245 176.300 0.038 0.000 1.114 21 R CA 0.720 56.821 56.100 0.002 0.000 0.972 21 R CB 0.189 30.482 30.300 -0.012 0.000 0.869 21 R HN 0.317 nan 8.270 nan 0.000 0.437 22 I N 2.529 123.140 120.570 0.068 0.000 2.312 22 I HA 0.015 4.185 4.170 -0.000 0.000 0.291 22 I C 0.943 177.214 176.117 0.258 0.000 1.031 22 I CA -0.311 61.078 61.300 0.149 0.000 1.293 22 I CB 1.406 39.482 38.000 0.127 0.000 1.403 22 I HN -0.034 nan 8.210 nan 0.000 0.484 23 K N 5.018 125.553 120.400 0.225 0.000 2.031 23 K HA 0.117 4.437 4.320 -0.000 0.000 0.205 23 K C 0.262 177.115 176.600 0.422 0.000 1.049 23 K CA 1.212 57.637 56.287 0.230 0.000 0.939 23 K CB 0.042 32.635 32.500 0.155 0.000 0.717 23 K HN 0.606 nan 8.250 nan 0.000 0.438 24 E N -1.020 119.416 120.200 0.394 0.000 2.430 24 E HA 0.488 4.838 4.350 -0.000 0.000 0.279 24 E C -1.156 175.624 176.600 0.300 0.000 1.003 24 E CA -0.806 55.803 56.400 0.348 0.000 0.801 24 E CB 2.376 32.193 29.700 0.194 0.000 1.313 24 E HN 0.011 nan 8.360 nan 0.000 0.459 25 F N -1.229 118.673 119.950 -0.079 0.000 2.741 25 F HA 0.635 5.162 4.527 -0.000 0.000 0.311 25 F C -1.328 174.417 175.800 -0.091 0.000 1.149 25 F CA -0.672 57.285 58.000 -0.070 0.000 0.930 25 F CB 1.371 40.329 39.000 -0.070 0.000 1.312 25 F HN 0.363 nan 8.300 nan 0.000 0.450 29 L N 1.913 123.231 121.223 0.158 0.000 2.568 29 L HA 0.543 4.882 4.340 -0.000 0.000 0.257 29 L C -0.955 176.025 176.870 0.184 0.000 1.024 29 L CA -1.077 53.888 54.840 0.208 0.000 0.854 29 L CB 2.239 44.434 42.059 0.227 0.000 1.460 29 L HN 0.560 nan 8.230 nan 0.000 0.409 30 N N 0.455 119.283 118.700 0.213 0.000 2.710 30 N HA 0.331 5.071 4.740 -0.000 0.000 0.244 30 N C -1.701 173.942 175.510 0.220 0.000 1.321 30 N CA 0.061 53.218 53.050 0.178 0.000 0.758 30 N CB 1.555 40.121 38.487 0.130 0.000 1.284 30 N HN 0.669 nan 8.380 nan 0.000 0.530 31 T N 0.285 114.979 114.554 0.234 0.000 2.956 31 T HA 0.487 4.837 4.350 -0.000 0.000 0.312 31 T C -1.211 173.598 174.700 0.182 0.000 1.151 31 T CA -0.134 62.141 62.100 0.293 0.000 1.024 31 T CB 1.002 70.173 68.868 0.505 0.000 1.140 31 T HN 0.128 nan 8.240 nan 0.000 0.473 32 T N 5.275 119.954 114.554 0.207 0.000 2.770 32 T HA 0.522 4.872 4.350 -0.000 0.000 0.297 32 T C -0.085 174.666 174.700 0.085 0.000 0.997 32 T CA -0.498 61.678 62.100 0.127 0.000 0.949 32 T CB 0.078 69.022 68.868 0.126 0.000 0.941 32 T HN 0.394 nan 8.240 nan 0.000 0.457 33 L N 3.436 124.634 121.223 -0.041 0.000 2.357 33 L HA 0.489 4.829 4.340 -0.000 0.000 0.273 33 L C 0.687 177.645 176.870 0.146 0.000 1.080 33 L CA -1.218 53.576 54.840 -0.076 0.000 0.803 33 L CB 0.725 42.714 42.059 -0.118 0.000 1.174 33 L HN 0.622 nan 8.230 nan 0.000 0.443 34 D N -0.091 120.418 120.400 0.182 0.000 2.398 34 D HA -0.018 4.622 4.640 -0.000 0.000 0.247 34 D C 0.755 177.207 176.300 0.254 0.000 1.227 34 D CA -0.487 53.638 54.000 0.208 0.000 0.980 34 D CB 0.793 41.693 40.800 0.167 0.000 1.106 34 D HN 0.657 nan 8.370 nan 0.000 0.493 35 E N -0.882 119.486 120.200 0.280 0.000 2.058 35 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 35 E C 1.920 178.595 176.600 0.125 0.000 0.997 35 E CA 0.695 57.260 56.400 0.276 0.000 0.801 35 E CB -0.110 29.741 29.700 0.251 0.000 0.746 35 E HN 0.445 nan 8.360 nan 0.000 0.450 36 L N 1.489 122.765 121.223 0.089 0.000 2.012 36 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 36 L C 1.924 178.818 176.870 0.039 0.000 1.073 36 L CA 2.041 56.909 54.840 0.046 0.000 0.748 36 L CB -0.425 41.661 42.059 0.046 0.000 0.891 36 L HN 0.074 nan 8.230 nan 0.000 0.431 37 E N -1.093 119.155 120.200 0.080 0.000 2.077 37 E HA -0.226 4.124 4.350 -0.000 0.000 0.193 37 E C 1.956 178.541 176.600 -0.025 0.000 0.989 37 E CA 1.586 58.016 56.400 0.050 0.000 0.800 37 E CB -0.503 29.255 29.700 0.097 0.000 0.746 37 E HN 0.513 nan 8.360 nan 0.000 0.452 38 F N 1.687 121.521 119.950 -0.193 0.000 2.134 38 F HA -0.170 4.357 4.527 -0.000 0.000 0.299 38 F C 1.906 177.502 175.800 -0.339 0.000 1.097 38 F CA 1.594 59.381 58.000 -0.356 0.000 1.264 38 F CB -0.015 38.580 39.000 -0.676 0.000 1.001 38 F HN 0.004 nan 8.300 nan 0.000 0.479 39 E N -0.306 119.785 120.200 -0.182 0.000 2.077 39 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 39 E C 2.094 178.560 176.600 -0.222 0.000 0.989 39 E CA 1.319 57.589 56.400 -0.216 0.000 0.800 39 E CB -0.218 29.421 29.700 -0.102 0.000 0.746 39 E HN 0.403 nan 8.360 nan 0.000 0.452 40 E N 0.697 120.803 120.200 -0.157 0.000 2.110 40 E HA -0.178 4.172 4.350 -0.000 0.000 0.193 40 E C 2.174 178.662 176.600 -0.187 0.000 0.988 40 E CA 0.514 56.833 56.400 -0.135 0.000 0.804 40 E CB -0.227 29.425 29.700 -0.080 0.000 0.745 40 E HN 0.172 nan 8.360 nan 0.000 0.458 41 L N 0.563 121.630 121.223 -0.259 0.000 2.046 41 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 41 L C 2.136 178.814 176.870 -0.319 0.000 1.077 41 L CA 1.503 56.170 54.840 -0.287 0.000 0.747 41 L CB -0.190 41.646 42.059 -0.372 0.000 0.896 41 L HN 0.021 nan 8.230 nan 0.000 0.432 42 I N -1.280 119.009 120.570 -0.468 0.000 3.035 42 I HA 0.200 4.370 4.170 -0.000 0.000 0.271 42 I C 1.633 177.601 176.117 -0.247 0.000 1.190 42 I CA 0.575 61.566 61.300 -0.516 0.000 1.472 42 I CB -0.431 36.962 38.000 -1.011 0.000 1.116 42 I HN 0.484 nan 8.210 nan 0.000 0.443 43 G N 1.418 110.092 108.800 -0.209 0.000 2.527 43 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.268 43 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.268 43 G C 0.188 175.048 174.900 -0.067 0.000 1.175 43 G CA -0.094 44.954 45.100 -0.086 0.000 0.962 43 G HN 0.296 nan 8.290 nan 0.000 0.560 44 K N 2.143 122.561 120.400 0.030 0.000 2.682 44 K HA 0.383 4.703 4.320 -0.000 0.000 0.189 44 K C -2.445 174.139 176.600 -0.027 0.000 1.062 44 K CA -1.282 54.998 56.287 -0.013 0.000 0.997 44 K CB 1.885 34.382 32.500 -0.006 0.000 1.405 44 K HN 0.352 nan 8.250 nan 0.000 0.588 45 P HA 0.079 nan 4.420 nan 0.000 0.274 45 P C -0.137 177.006 177.300 -0.262 0.000 1.231 45 P CA -0.193 62.596 63.100 -0.518 0.000 0.790 45 P CB 0.970 32.262 31.700 -0.680 0.000 0.951 46 D N -0.684 119.563 120.400 -0.256 0.000 2.234 46 D HA -0.020 4.620 4.640 -0.000 0.000 0.205 46 D C 0.597 176.827 176.300 -0.116 0.000 0.962 46 D CA 1.200 55.121 54.000 -0.131 0.000 0.855 46 D CB 0.262 41.008 40.800 -0.090 0.000 0.951 46 D HN 0.502 nan 8.370 nan 0.000 0.500 47 S N -0.859 114.749 115.700 -0.152 0.000 2.570 47 S HA 0.599 5.069 4.470 -0.000 0.000 0.270 47 S C -0.686 173.854 174.600 -0.101 0.000 1.149 47 S CA -0.829 57.310 58.200 -0.101 0.000 0.837 47 S CB 2.646 65.797 63.200 -0.082 0.000 1.124 47 S HN 0.048 nan 8.310 nan 0.000 0.465 48 S N 0.336 115.998 115.700 -0.064 0.000 2.556 48 S HA 0.851 5.321 4.470 -0.000 0.000 0.271 48 S C -1.547 172.993 174.600 -0.101 0.000 1.135 48 S CA -0.879 57.266 58.200 -0.091 0.000 0.858 48 S CB 1.283 64.517 63.200 0.056 0.000 1.114 48 S HN 1.382 nan 8.310 nan 0.000 0.468 49 N N -0.420 118.180 118.700 -0.167 0.000 2.277 49 N HA 0.667 5.407 4.740 -0.000 0.000 0.286 49 N C -1.689 173.773 175.510 -0.080 0.000 1.140 49 N CA -0.607 52.394 53.050 -0.082 0.000 0.799 49 N CB 2.022 40.480 38.487 -0.048 0.000 1.596 49 N HN 0.601 nan 8.380 nan 0.000 0.473 50 S N 0.131 115.847 115.700 0.026 0.000 2.647 50 S HA 0.836 5.306 4.470 -0.000 0.000 0.300 50 S C -1.494 173.195 174.600 0.148 0.000 1.129 50 S CA -0.603 57.671 58.200 0.124 0.000 1.029 50 S CB 0.223 63.550 63.200 0.211 0.000 1.007 50 S HN 0.946 nan 8.310 nan 0.000 0.484 51 A N 3.767 126.664 122.820 0.128 0.000 2.343 51 A HA 0.703 5.023 4.320 -0.000 0.000 0.316 51 A C -0.495 177.033 177.584 -0.095 0.000 1.104 51 A CA -0.668 51.389 52.037 0.033 0.000 0.768 51 A CB 1.084 20.088 19.000 0.006 0.000 1.213 51 A HN 0.818 nan 8.150 nan 0.000 0.456 52 E N 1.812 121.844 120.200 -0.280 0.000 2.175 52 E HA 0.422 4.772 4.350 -0.000 0.000 0.278 52 E C -1.260 175.122 176.600 -0.362 0.000 0.969 52 E CA -0.504 55.498 56.400 -0.663 0.000 0.796 52 E CB 0.804 29.929 29.700 -0.958 0.000 1.104 52 E HN 0.586 nan 8.360 nan 0.000 0.395 53 N N 3.464 121.965 118.700 -0.331 0.000 2.454 53 N HA 0.208 4.948 4.740 -0.000 0.000 0.291 53 N C -1.499 173.901 175.510 -0.184 0.000 1.079 53 N CA -0.469 52.461 53.050 -0.200 0.000 0.893 53 N CB 0.760 39.168 38.487 -0.132 0.000 1.512 53 N HN 0.565 nan 8.380 nan 0.000 0.497 54 N N 2.558 121.169 118.700 -0.148 0.000 2.740 54 N HA -0.154 4.586 4.740 -0.000 0.000 0.248 54 N C 0.723 176.160 175.510 -0.122 0.000 1.062 54 N CA 1.742 54.725 53.050 -0.111 0.000 0.704 54 N CB -1.385 37.054 38.487 -0.079 0.000 0.968 54 N HN 1.055 nan 8.380 nan 0.000 0.547 55 G N -1.765 106.933 108.800 -0.171 0.000 2.162 55 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.260 55 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.260 55 G C 0.056 174.859 174.900 -0.161 0.000 0.976 55 G CA 0.505 45.516 45.100 -0.150 0.000 0.655 55 G HN 0.535 nan 8.290 nan 0.000 0.533 56 I N -0.092 120.338 120.570 -0.232 0.000 2.509 56 I HA 0.583 4.753 4.170 -0.000 0.000 0.293 56 I C -0.287 175.611 176.117 -0.365 0.000 1.020 56 I CA -1.174 60.013 61.300 -0.188 0.000 1.088 56 I CB 1.519 39.464 38.000 -0.092 0.000 1.267 56 I HN -0.063 nan 8.210 nan 0.000 0.430 57 F N 5.886 125.617 119.950 -0.365 0.000 2.408 57 F HA 0.524 5.051 4.527 -0.000 0.000 0.344 57 F C 0.165 175.791 175.800 -0.290 0.000 1.112 57 F CA -0.443 57.309 58.000 -0.413 0.000 1.096 57 F CB 1.206 39.741 39.000 -0.775 0.000 1.129 57 F HN 0.158 nan 8.300 nan 0.000 0.486 58 I N 3.625 124.233 120.570 0.063 0.000 2.382 58 I HA 0.268 4.438 4.170 -0.000 0.000 0.286 58 I C -1.079 175.140 176.117 0.170 0.000 1.002 58 I CA -0.652 60.735 61.300 0.146 0.000 1.135 58 I CB 1.185 39.254 38.000 0.116 0.000 1.288 58 I HN 0.446 nan 8.210 nan 0.000 0.448 59 D N 5.462 125.981 120.400 0.198 0.000 2.185 59 D HA 0.300 4.940 4.640 -0.000 0.000 0.247 59 D C -0.480 175.607 176.300 -0.356 0.000 1.027 59 D CA -0.330 53.612 54.000 -0.096 0.000 0.861 59 D CB 1.974 42.667 40.800 -0.179 0.000 1.202 59 D HN 0.461 nan 8.370 nan 0.000 0.453 60 E N 1.778 121.651 120.200 -0.546 0.000 2.155 60 E HA 0.268 4.618 4.350 -0.000 0.000 0.264 60 E C -1.272 174.891 176.600 -0.729 0.000 0.886 60 E CA -0.687 55.301 56.400 -0.687 0.000 0.752 60 E CB 0.646 30.047 29.700 -0.499 0.000 1.133 60 E HN 0.298 nan 8.360 nan 0.000 0.414 61 Y N 1.560 121.686 120.300 -0.289 0.000 2.352 61 Y HA 0.359 4.909 4.550 -0.000 0.000 0.339 61 Y C -0.003 175.683 175.900 -0.357 0.000 0.992 61 Y CA -0.747 57.168 58.100 -0.308 0.000 1.100 61 Y CB 2.192 40.505 38.460 -0.245 0.000 1.192 61 Y HN 0.292 nan 8.280 nan 0.000 0.458 62 S N 2.915 118.430 115.700 -0.308 0.000 2.472 62 S HA 0.641 5.111 4.470 -0.000 0.000 0.303 62 S C -1.515 172.860 174.600 -0.375 0.000 1.099 62 S CA -0.899 57.180 58.200 -0.201 0.000 1.077 62 S CB 0.620 63.749 63.200 -0.118 0.000 1.031 62 S HN 0.474 nan 8.310 nan 0.000 0.487 63 Y N 0.325 120.624 120.300 -0.002 0.000 2.373 63 Y HA 0.305 4.855 4.550 -0.000 0.000 0.336 63 Y C -0.428 175.443 175.900 -0.049 0.000 0.979 63 Y CA -1.231 56.854 58.100 -0.026 0.000 1.080 63 Y CB 1.026 39.466 38.460 -0.032 0.000 1.190 63 Y HN 0.465 nan 8.280 nan 0.000 0.446 64 D N 2.140 122.578 120.400 0.063 0.000 2.382 64 D HA 0.236 4.876 4.640 -0.000 0.000 0.259 64 D C 0.545 176.843 176.300 -0.003 0.000 1.224 64 D CA 0.296 54.298 54.000 0.002 0.000 0.894 64 D CB 1.752 42.538 40.800 -0.023 0.000 1.127 64 D HN 0.783 nan 8.370 nan 0.000 0.487 65 A N 2.064 124.862 122.820 -0.036 0.000 1.909 65 A HA 0.232 4.552 4.320 -0.000 0.000 0.209 65 A C 1.002 178.545 177.584 -0.068 0.000 1.247 65 A CA 0.617 52.618 52.037 -0.061 0.000 0.660 65 A CB 0.466 19.416 19.000 -0.083 0.000 0.910 65 A HN 0.436 nan 8.150 nan 0.000 0.465 66 S N -2.610 113.040 115.700 -0.083 0.000 2.727 66 S HA 0.281 4.751 4.470 -0.000 0.000 0.278 66 S C 0.585 175.110 174.600 -0.125 0.000 1.186 66 S CA 0.059 58.207 58.200 -0.086 0.000 0.836 66 S CB 0.763 63.919 63.200 -0.073 0.000 1.186 66 S HN 0.529 nan 8.310 nan 0.000 0.499 67 E N 1.337 121.460 120.200 -0.128 0.000 2.048 67 E HA -0.227 4.123 4.350 -0.000 0.000 0.202 67 E C 0.505 176.932 176.600 -0.288 0.000 1.021 67 E CA 1.925 58.227 56.400 -0.163 0.000 0.825 67 E CB -0.415 29.212 29.700 -0.123 0.000 0.756 67 E HN 0.544 nan 8.360 nan 0.000 0.454 68 N N 0.135 118.550 118.700 -0.474 0.000 2.187 68 N HA 0.279 5.019 4.740 -0.000 0.000 0.212 68 N C -0.318 174.779 175.510 -0.688 0.000 1.152 68 N CA 0.020 52.545 53.050 -0.874 0.000 0.872 68 N CB 1.150 38.445 38.487 -1.985 0.000 1.025 68 N HN 0.222 nan 8.380 nan 0.000 0.514 72 K N 1.795 122.437 120.400 0.404 0.000 2.345 72 K HA 0.525 4.845 4.320 -0.000 0.000 0.255 72 K C -0.991 175.749 176.600 0.232 0.000 0.934 72 K CA -0.993 55.426 56.287 0.220 0.000 0.801 72 K CB 1.936 34.460 32.500 0.040 0.000 1.137 72 K HN 0.330 nan 8.250 nan 0.000 0.424 73 L N 3.926 125.240 121.223 0.151 0.000 2.333 73 L HA 0.526 4.866 4.340 -0.000 0.000 0.280 73 L C -1.655 175.161 176.870 -0.091 0.000 1.004 73 L CA -0.276 54.647 54.840 0.139 0.000 0.820 73 L CB 0.648 42.956 42.059 0.414 0.000 1.247 73 L HN 0.442 nan 8.230 nan 0.000 0.416 74 F N 4.697 124.671 119.950 0.039 0.000 2.427 74 F HA 0.651 5.178 4.527 0.000 0.000 0.346 74 F C -0.205 175.652 175.800 0.095 0.000 1.120 74 F CA -0.769 57.252 58.000 0.035 0.000 1.033 74 F CB 1.906 40.890 39.000 -0.026 0.000 1.126 74 F HN 0.076 nan 8.300 nan 0.000 0.462 75 V N 2.715 122.839 119.914 0.351 0.000 2.483 75 V HA 0.303 4.423 4.120 -0.000 0.000 0.297 75 V C -0.488 175.904 176.094 0.497 0.000 1.027 75 V CA -0.943 61.597 62.300 0.400 0.000 0.855 75 V CB 1.651 33.726 31.823 0.419 0.000 0.995 75 V HN 0.739 nan 8.190 nan 0.000 0.424 76 E N 4.949 125.387 120.200 0.397 0.000 2.134 76 E HA 0.599 4.949 4.350 -0.000 0.000 0.278 76 E C -1.669 175.180 176.600 0.415 0.000 0.959 76 E CA -0.463 56.129 56.400 0.321 0.000 0.783 76 E CB 1.306 31.114 29.700 0.179 0.000 1.095 76 E HN 0.735 nan 8.360 nan 0.000 0.399 77 Y N 0.298 120.754 120.300 0.260 0.000 2.609 77 Y HA 0.580 5.130 4.550 -0.000 0.000 0.336 77 Y C -1.707 174.334 175.900 0.235 0.000 1.129 77 Y CA -1.265 56.978 58.100 0.238 0.000 1.040 77 Y CB 0.899 39.523 38.460 0.274 0.000 1.310 77 Y HN 0.056 nan 8.280 nan 0.000 0.460 78 V N 3.173 123.231 119.914 0.240 0.000 2.398 78 V HA 0.463 4.583 4.120 -0.000 0.000 0.286 78 V C -0.126 176.062 176.094 0.157 0.000 1.026 78 V CA -0.965 61.426 62.300 0.152 0.000 0.868 78 V CB 1.301 33.177 31.823 0.088 0.000 0.982 78 V HN 0.747 nan 8.190 nan 0.000 0.443 79 R N 4.226 124.797 120.500 0.118 0.000 2.351 79 R HA 0.271 4.611 4.340 -0.000 0.000 0.318 79 R C -0.324 175.881 176.300 -0.158 0.000 1.055 79 R CA -0.328 55.709 56.100 -0.105 0.000 0.968 79 R CB 0.463 30.707 30.300 -0.094 0.000 0.974 79 R HN 0.618 nan 8.270 nan 0.000 0.439 80 Q N 3.016 122.651 119.800 -0.275 0.000 2.215 80 Q HA 0.380 4.720 4.340 -0.000 0.000 0.256 80 Q C -2.091 173.751 176.000 -0.262 0.000 0.972 80 Q CA -2.252 53.429 55.803 -0.202 0.000 0.889 80 Q CB 0.839 29.490 28.738 -0.145 0.000 1.281 80 Q HN 0.346 nan 8.270 nan 0.000 0.456 81 P HA -0.055 nan 4.420 nan 0.000 0.270 81 P C -0.657 176.493 177.300 -0.251 0.000 1.227 81 P CA 0.252 63.213 63.100 -0.232 0.000 0.788 81 P CB 0.332 31.946 31.700 -0.142 0.000 0.926 82 E N -0.280 119.723 120.200 -0.330 0.000 2.476 82 E HA -0.242 4.108 4.350 -0.000 0.000 0.251 82 E C -0.694 175.887 176.600 -0.031 0.000 1.130 82 E CA 0.212 56.508 56.400 -0.174 0.000 0.736 82 E CB -2.101 27.595 29.700 -0.006 0.000 1.298 82 E HN 0.443 nan 8.360 nan 0.000 0.400 83 F N -1.951 117.915 119.950 -0.140 0.000 3.040 83 F HA -0.289 4.238 4.527 -0.000 0.000 0.298 83 F C 0.602 176.269 175.800 -0.221 0.000 0.948 83 F CA 1.449 59.345 58.000 -0.172 0.000 1.022 83 F CB -1.416 37.578 39.000 -0.009 0.000 1.023 83 F HN 0.025 nan 8.300 nan 0.000 0.742 84 K N -0.454 119.752 120.400 -0.324 0.000 2.281 84 K HA 0.781 5.101 4.320 -0.000 0.000 0.242 84 K C -1.099 175.129 176.600 -0.620 0.000 0.971 84 K CA -0.999 55.141 56.287 -0.244 0.000 0.834 84 K CB 2.201 34.657 32.500 -0.075 0.000 1.181 84 K HN 0.076 nan 8.250 nan 0.000 0.435 85 Y N 0.007 120.216 120.300 -0.152 0.000 2.322 85 Y HA 0.175 4.725 4.550 -0.000 0.000 0.324 85 Y C -0.436 175.429 175.900 -0.058 0.000 1.027 85 Y CA -0.895 57.066 58.100 -0.232 0.000 1.179 85 Y CB 2.080 40.053 38.460 -0.813 0.000 1.136 85 Y HN 0.405 nan 8.280 nan 0.000 0.449 86 T N 3.985 118.619 114.554 0.134 0.000 2.739 86 T HA 0.289 4.639 4.350 -0.000 0.000 0.298 86 T C 0.057 174.894 174.700 0.227 0.000 0.929 86 T CA -0.389 61.801 62.100 0.150 0.000 1.014 86 T CB 0.062 68.998 68.868 0.114 0.000 0.914 86 T HN 0.260 nan 8.240 nan 0.000 0.509 87 V N 6.131 126.172 119.914 0.211 0.000 2.432 87 V HA 0.215 4.335 4.120 -0.000 0.000 0.271 87 V C 1.093 177.310 176.094 0.205 0.000 1.046 87 V CA -0.149 62.302 62.300 0.252 0.000 0.945 87 V CB 0.953 32.897 31.823 0.202 0.000 0.992 87 V HN 0.864 nan 8.190 nan 0.000 0.471 88 L N 3.510 124.860 121.223 0.211 0.000 2.425 88 L HA 0.263 4.603 4.340 -0.000 0.000 0.215 88 L C 0.815 177.772 176.870 0.146 0.000 1.065 88 L CA 0.498 55.434 54.840 0.160 0.000 0.842 88 L CB 0.476 42.614 42.059 0.132 0.000 1.033 88 L HN 0.813 nan 8.230 nan 0.000 0.474 89 S N -0.653 115.145 115.700 0.163 0.000 2.565 89 S HA 0.689 5.159 4.470 -0.000 0.000 0.269 89 S C -1.044 173.648 174.600 0.154 0.000 1.153 89 S CA -0.785 57.495 58.200 0.134 0.000 0.835 89 S CB 2.154 65.405 63.200 0.084 0.000 1.122 89 S HN 0.022 nan 8.310 nan 0.000 0.462 90 I N 0.890 121.532 120.570 0.120 0.000 2.686 90 I HA 0.628 4.798 4.170 -0.000 0.000 0.295 90 I C -0.794 175.248 176.117 -0.125 0.000 1.114 90 I CA -0.554 60.805 61.300 0.099 0.000 1.038 90 I CB 2.470 40.602 38.000 0.220 0.000 1.238 90 I HN 0.795 nan 8.210 nan 0.000 0.420 91 K N 3.287 123.525 120.400 -0.270 0.000 2.501 91 K HA 0.741 5.061 4.320 -0.000 0.000 0.252 91 K C -1.155 175.012 176.600 -0.722 0.000 0.934 91 K CA -0.538 55.402 56.287 -0.578 0.000 0.797 91 K CB 2.393 34.734 32.500 -0.264 0.000 1.270 91 K HN 0.821 nan 8.250 nan 0.000 0.431 92 G N 2.397 110.391 108.800 -1.343 0.000 2.544 92 G HA2 0.559 4.519 3.960 -0.000 0.000 0.313 92 G HA3 0.559 4.519 3.960 -0.000 0.000 0.313 92 G C -1.027 173.572 174.900 -0.502 0.000 1.316 92 G CA -0.560 43.724 45.100 -1.360 0.000 0.944 92 G HN 0.484 nan 8.290 nan 0.000 0.489 93 V N -0.038 119.932 119.914 0.094 0.000 2.914 93 V HA 0.678 4.798 4.120 -0.000 0.000 0.314 93 V C -0.794 175.553 176.094 0.423 0.000 1.084 93 V CA -1.591 60.871 62.300 0.270 0.000 0.963 93 V CB 2.172 34.135 31.823 0.232 0.000 1.025 93 V HN 0.508 nan 8.190 nan 0.000 0.432 94 N N 2.178 121.064 118.700 0.310 0.000 2.509 94 N HA 0.578 5.318 4.740 -0.000 0.000 0.287 94 N C -1.182 174.446 175.510 0.196 0.000 1.121 94 N CA -0.125 53.063 53.050 0.230 0.000 0.977 94 N CB 1.624 40.222 38.487 0.186 0.000 1.167 94 N HN 0.967 nan 8.380 nan 0.000 0.476 95 D N -0.133 120.369 120.400 0.171 0.000 2.819 95 D HA 0.225 4.865 4.640 -0.000 0.000 0.232 95 D C -1.152 175.264 176.300 0.194 0.000 1.160 95 D CA -0.519 53.587 54.000 0.177 0.000 0.858 95 D CB 1.606 42.494 40.800 0.147 0.000 1.610 95 D HN 0.299 nan 8.370 nan 0.000 0.481 96 W N 5.560 126.888 121.300 0.046 0.000 2.351 96 W HA 0.539 5.199 4.660 -0.000 0.000 0.311 96 W C -1.292 175.245 176.519 0.030 0.000 1.168 96 W CA -0.562 56.803 57.345 0.033 0.000 1.200 96 W CB 0.917 30.393 29.460 0.028 0.000 1.221 96 W HN 0.234 nan 8.180 nan 0.000 0.519 97 V N 3.747 123.451 119.914 -0.351 0.000 3.040 97 V HA 0.571 4.691 4.120 -0.000 0.000 0.312 97 V C -0.259 175.640 176.094 -0.325 0.000 1.115 97 V CA -1.558 60.633 62.300 -0.181 0.000 0.998 97 V CB 1.560 33.315 31.823 -0.114 0.000 1.042 97 V HN 0.656 nan 8.190 nan 0.000 0.433 98 R N 1.471 121.916 120.500 -0.092 0.000 2.537 98 R HA 0.233 4.573 4.340 -0.000 0.000 0.280 98 R C 0.380 176.607 176.300 -0.121 0.000 1.058 98 R CA 0.029 56.090 56.100 -0.066 0.000 1.057 98 R CB 0.576 30.886 30.300 0.016 0.000 0.973 98 R HN 1.006 nan 8.270 nan 0.000 0.438 99 E N 0.000 120.120 120.200 -0.133 0.000 2.725 99 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 99 E CA 0.000 56.328 56.400 -0.119 0.000 0.976 99 E CB 0.000 29.628 29.700 -0.121 0.000 0.812 99 E HN 0.000 nan 8.360 nan 0.000 0.440