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 1b3s_1_C DATA FIRST_RESID 3 DATA SEQUENCE VINTFDGVAD YLQTYHKLPD NYITKSEAQA LGWVASKGNL ADVAPGKSIG DATA SEQUENCE GDIFSNREGK LPGKSGRTWR EADINYTSGF RNSDRILYSS DWLIYKTTDA DATA SEQUENCE YQTFTKIR 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 3 V HA 0.000 nan 4.120 nan 0.000 0.244 3 V C 0.000 176.035 176.094 -0.099 0.000 1.182 3 V CA 0.000 62.235 62.300 -0.108 0.000 1.235 3 V CB 0.000 31.741 31.823 -0.136 0.000 1.184 4 I N 4.692 125.195 120.570 -0.111 0.000 2.357 4 I HA 0.205 4.375 4.170 -0.001 0.000 0.300 4 I C 0.539 176.609 176.117 -0.078 0.000 1.159 4 I CA 0.468 61.721 61.300 -0.077 0.000 1.339 4 I CB -0.153 37.791 38.000 -0.094 0.000 1.458 4 I HN 0.708 nan 8.210 nan 0.000 0.577 5 N N 3.567 122.225 118.700 -0.069 0.000 2.194 5 N HA 0.023 4.762 4.740 -0.001 0.000 0.231 5 N C 0.059 175.521 175.510 -0.080 0.000 1.247 5 N CA -0.308 52.704 53.050 -0.064 0.000 0.884 5 N CB 0.435 38.846 38.487 -0.126 0.000 1.146 5 N HN 0.472 nan 8.380 nan 0.000 0.516 6 T N -3.054 111.459 114.554 -0.069 0.000 2.945 6 T HA 0.466 4.816 4.350 -0.001 0.000 0.286 6 T C 0.956 175.628 174.700 -0.045 0.000 1.025 6 T CA -0.613 61.418 62.100 -0.116 0.000 1.039 6 T CB 0.737 69.586 68.868 -0.032 0.000 1.068 6 T HN -0.173 nan 8.240 nan 0.000 0.497 7 F N 0.949 120.930 119.950 0.051 0.000 2.025 7 F HA -0.059 4.467 4.527 -0.001 0.000 0.297 7 F C 2.400 178.235 175.800 0.059 0.000 1.132 7 F CA 1.997 60.030 58.000 0.055 0.000 1.191 7 F CB -0.900 38.125 39.000 0.042 0.000 0.963 7 F HN 0.677 nan 8.300 nan 0.000 0.481 8 D N -0.414 120.134 120.400 0.247 0.000 2.097 8 D HA -0.099 4.540 4.640 -0.001 0.000 0.195 8 D C 2.488 178.869 176.300 0.135 0.000 0.989 8 D CA 1.568 55.662 54.000 0.157 0.000 0.827 8 D CB -0.840 40.029 40.800 0.115 0.000 0.966 8 D HN 0.213 nan 8.370 nan 0.000 0.456 9 G N 0.138 109.007 108.800 0.115 0.000 2.545 9 G HA2 -0.259 3.700 3.960 -0.001 0.000 0.217 9 G HA3 -0.259 3.700 3.960 -0.001 0.000 0.217 9 G C 1.838 176.824 174.900 0.143 0.000 1.218 9 G CA 1.482 46.649 45.100 0.111 0.000 0.787 9 G HN 0.301 nan 8.290 nan 0.000 0.571 10 V N 1.660 121.646 119.914 0.119 0.000 2.407 10 V HA -0.107 4.012 4.120 -0.001 0.000 0.248 10 V C 3.329 179.512 176.094 0.148 0.000 1.055 10 V CA 1.976 64.344 62.300 0.113 0.000 1.049 10 V CB -0.979 30.889 31.823 0.075 0.000 0.662 10 V HN 0.513 nan 8.190 nan 0.000 0.455 11 A N 0.454 123.376 122.820 0.170 0.000 1.908 11 A HA -0.327 3.992 4.320 -0.001 0.000 0.218 11 A C 2.063 179.739 177.584 0.154 0.000 1.181 11 A CA 2.311 54.451 52.037 0.172 0.000 0.627 11 A CB -0.743 18.359 19.000 0.170 0.000 0.818 11 A HN 0.637 nan 8.150 nan 0.000 0.445 12 D N -2.325 118.164 120.400 0.148 0.000 2.117 12 D HA -0.211 4.429 4.640 -0.001 0.000 0.197 12 D C 1.745 178.136 176.300 0.152 0.000 0.987 12 D CA 1.467 55.541 54.000 0.123 0.000 0.829 12 D CB -0.245 40.622 40.800 0.112 0.000 0.961 12 D HN 0.489 nan 8.370 nan 0.000 0.460 13 Y N 0.569 120.919 120.300 0.083 0.000 2.163 13 Y HA -0.050 4.499 4.550 -0.001 0.000 0.288 13 Y C 2.007 177.970 175.900 0.106 0.000 1.136 13 Y CA 1.349 59.526 58.100 0.130 0.000 1.147 13 Y CB -0.351 38.144 38.460 0.059 0.000 0.987 13 Y HN 0.016 nan 8.280 nan 0.000 0.509 14 L N -0.032 121.361 121.223 0.283 0.000 1.990 14 L HA -0.331 4.008 4.340 -0.001 0.000 0.213 14 L C 2.685 179.568 176.870 0.022 0.000 1.072 14 L CA 2.027 56.949 54.840 0.137 0.000 0.755 14 L CB -0.743 41.376 42.059 0.101 0.000 0.889 14 L HN 0.279 nan 8.230 nan 0.000 0.432 15 Q N -0.815 119.021 119.800 0.060 0.000 2.135 15 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 15 Q C 2.053 177.936 176.000 -0.195 0.000 0.981 15 Q CA 2.279 58.085 55.803 0.004 0.000 0.856 15 Q CB 0.011 28.774 28.738 0.041 0.000 0.902 15 Q HN 0.554 nan 8.270 nan 0.000 0.425 16 T N -0.907 113.519 114.554 -0.214 0.000 2.770 16 T HA -0.091 4.259 4.350 -0.001 0.000 0.258 16 T C 1.058 175.415 174.700 -0.573 0.000 1.039 16 T CA 1.125 62.984 62.100 -0.402 0.000 1.143 16 T CB -0.263 68.375 68.868 -0.384 0.000 0.866 16 T HN 0.327 nan 8.240 nan 0.000 0.428 17 Y N -0.024 120.005 120.300 -0.453 0.000 2.500 17 Y HA 0.282 4.831 4.550 -0.001 0.000 0.270 17 Y C 0.670 176.401 175.900 -0.283 0.000 1.134 17 Y CA -0.441 57.426 58.100 -0.389 0.000 1.293 17 Y CB -0.477 37.730 38.460 -0.423 0.000 1.063 17 Y HN 0.407 nan 8.280 nan 0.000 0.534 18 H N 0.875 119.695 119.070 -0.417 0.000 2.756 18 H HA -0.185 4.370 4.556 -0.001 0.000 0.315 18 H C -0.283 174.935 175.328 -0.183 0.000 1.210 18 H CA 0.635 56.163 56.048 -0.866 0.000 1.150 18 H CB -1.204 28.023 29.762 -0.892 0.000 1.463 18 H HN 0.408 nan 8.280 nan 0.000 0.427 19 K N -0.928 119.546 120.400 0.123 0.000 2.672 19 K HA 0.489 4.808 4.320 -0.001 0.000 0.295 19 K C -1.303 175.402 176.600 0.175 0.000 1.042 19 K CA -1.074 55.352 56.287 0.232 0.000 0.869 19 K CB 1.599 34.233 32.500 0.225 0.000 1.541 19 K HN 0.001 nan 8.250 nan 0.000 0.396 20 L N 1.454 122.715 121.223 0.062 0.000 2.399 20 L HA 0.476 4.815 4.340 -0.001 0.000 0.265 20 L C -2.031 174.776 176.870 -0.106 0.000 1.089 20 L CA -2.076 52.706 54.840 -0.097 0.000 0.802 20 L CB 1.125 43.046 42.059 -0.230 0.000 1.180 20 L HN 0.575 nan 8.230 nan 0.000 0.454 21 P HA 0.042 nan 4.420 nan 0.000 0.272 21 P C -0.543 176.642 177.300 -0.193 0.000 1.230 21 P CA -0.271 62.346 63.100 -0.804 0.000 0.788 21 P CB 0.603 31.709 31.700 -0.991 0.000 0.949 22 D N 0.297 120.589 120.400 -0.179 0.000 2.354 22 D HA -0.134 4.506 4.640 -0.001 0.000 0.216 22 D C 1.237 177.477 176.300 -0.101 0.000 0.970 22 D CA 0.947 54.898 54.000 -0.082 0.000 0.905 22 D CB -0.517 40.241 40.800 -0.070 0.000 0.903 22 D HN 0.477 nan 8.370 nan 0.000 0.508 23 N N -0.086 118.497 118.700 -0.196 0.000 2.421 23 N HA -0.134 4.605 4.740 -0.001 0.000 0.201 23 N C -0.652 174.575 175.510 -0.472 0.000 1.198 23 N CA -0.013 52.848 53.050 -0.315 0.000 0.838 23 N CB -0.265 37.977 38.487 -0.407 0.000 1.011 23 N HN 0.121 nan 8.380 nan 0.000 0.463 24 Y N 1.185 121.425 120.300 -0.100 0.000 2.364 24 Y HA 0.513 5.062 4.550 -0.002 0.000 0.340 24 Y C 0.410 176.272 175.900 -0.064 0.000 0.975 24 Y CA -1.208 56.843 58.100 -0.082 0.000 1.089 24 Y CB 1.579 40.001 38.460 -0.063 0.000 1.192 24 Y HN -0.017 nan 8.280 nan 0.000 0.454 25 I N 0.231 120.837 120.570 0.060 0.000 2.545 25 I HA 0.628 4.798 4.170 -0.001 0.000 0.292 25 I C 0.041 176.162 176.117 0.007 0.000 1.040 25 I CA -1.065 60.245 61.300 0.016 0.000 1.068 25 I CB 1.970 39.944 38.000 -0.043 0.000 1.251 25 I HN 0.571 nan 8.210 nan 0.000 0.424 26 T N 1.249 115.827 114.554 0.040 0.000 2.802 26 T HA 0.219 4.568 4.350 -0.001 0.000 0.305 26 T C 0.902 175.622 174.700 0.034 0.000 1.053 26 T CA -0.244 61.885 62.100 0.049 0.000 1.058 26 T CB 1.300 70.212 68.868 0.073 0.000 0.988 26 T HN 0.799 nan 8.240 nan 0.000 0.539 27 K N 0.542 120.992 120.400 0.083 0.000 2.034 27 K HA -0.165 4.155 4.320 -0.001 0.000 0.214 27 K C 2.736 179.496 176.600 0.266 0.000 1.051 27 K CA 1.937 58.357 56.287 0.222 0.000 0.931 27 K CB -0.627 32.044 32.500 0.285 0.000 0.715 27 K HN 0.695 nan 8.250 nan 0.000 0.446 28 S N 0.533 116.335 115.700 0.170 0.000 2.356 28 S HA -0.207 4.262 4.470 -0.001 0.000 0.223 28 S C 1.831 176.509 174.600 0.129 0.000 1.032 28 S CA 1.587 59.871 58.200 0.140 0.000 1.005 28 S CB -0.206 63.051 63.200 0.095 0.000 0.867 28 S HN 0.290 nan 8.310 nan 0.000 0.449 29 E N 0.622 120.881 120.200 0.099 0.000 2.070 29 E HA -0.158 4.191 4.350 -0.001 0.000 0.197 29 E C 2.340 178.993 176.600 0.088 0.000 1.004 29 E CA 1.383 57.829 56.400 0.076 0.000 0.805 29 E CB -0.380 29.351 29.700 0.052 0.000 0.744 29 E HN 0.686 nan 8.360 nan 0.000 0.451 30 A N 0.440 123.318 122.820 0.096 0.000 2.014 30 A HA -0.178 4.142 4.320 -0.001 0.000 0.218 30 A C 2.248 180.014 177.584 0.303 0.000 1.163 30 A CA 1.760 53.872 52.037 0.126 0.000 0.652 30 A CB -0.902 18.052 19.000 -0.075 0.000 0.808 30 A HN 0.332 nan 8.150 nan 0.000 0.449 31 Q N -0.735 119.268 119.800 0.339 0.000 2.124 31 Q HA 0.094 4.433 4.340 -0.001 0.000 0.202 31 Q C 2.399 178.489 176.000 0.150 0.000 0.977 31 Q CA 2.243 58.202 55.803 0.260 0.000 0.850 31 Q CB -1.306 27.547 28.738 0.190 0.000 0.901 31 Q HN 1.129 nan 8.270 nan 0.000 0.429 32 A N 0.354 123.248 122.820 0.124 0.000 2.024 32 A HA 0.057 4.376 4.320 -0.001 0.000 0.220 32 A C 2.188 179.821 177.584 0.082 0.000 1.164 32 A CA 1.445 53.533 52.037 0.085 0.000 0.643 32 A CB -0.241 18.802 19.000 0.071 0.000 0.806 32 A HN 0.606 nan 8.150 nan 0.000 0.451 33 L N -1.844 119.440 121.223 0.102 0.000 2.591 33 L HA 0.240 4.579 4.340 -0.001 0.000 0.228 33 L C 1.655 178.589 176.870 0.106 0.000 1.133 33 L CA 0.547 55.441 54.840 0.090 0.000 0.880 33 L CB -0.088 42.020 42.059 0.082 0.000 1.033 33 L HN 0.571 nan 8.230 nan 0.000 0.450 34 G N -1.329 107.546 108.800 0.125 0.000 2.201 34 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.212 34 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.212 34 G C -0.082 174.916 174.900 0.164 0.000 0.994 34 G CA -0.369 44.798 45.100 0.112 0.000 0.644 34 G HN 0.265 nan 8.290 nan 0.000 0.508 35 W N 2.632 123.945 121.300 0.021 0.000 2.443 35 W HA 0.402 5.061 4.660 -0.001 0.000 0.335 35 W C 0.430 176.963 176.519 0.023 0.000 1.382 35 W CA 0.188 57.547 57.345 0.023 0.000 1.305 35 W CB 0.482 29.953 29.460 0.018 0.000 1.283 35 W HN 0.715 nan 8.180 nan 0.000 0.567 36 V N 5.894 125.617 119.914 -0.318 0.000 2.340 36 V HA 0.573 4.692 4.120 -0.001 0.000 0.277 36 V C 0.960 176.692 176.094 -0.603 0.000 1.017 36 V CA -0.557 61.468 62.300 -0.458 0.000 0.820 36 V CB -0.084 31.632 31.823 -0.178 0.000 1.028 36 V HN 0.871 nan 8.190 nan 0.000 0.436 37 A N 3.990 126.151 122.820 -1.098 0.000 1.985 37 A HA -0.212 4.107 4.320 -0.001 0.000 0.223 37 A C 2.227 179.725 177.584 -0.144 0.000 1.189 37 A CA 2.840 54.513 52.037 -0.607 0.000 0.658 37 A CB -0.628 17.994 19.000 -0.629 0.000 0.820 37 A HN 1.409 nan 8.150 nan 0.000 0.464 38 S N -1.210 114.401 115.700 -0.148 0.000 2.527 38 S HA 0.061 4.530 4.470 -0.001 0.000 0.222 38 S C 1.477 176.077 174.600 -0.001 0.000 0.985 38 S CA 0.933 59.104 58.200 -0.049 0.000 0.921 38 S CB -0.014 63.150 63.200 -0.061 0.000 0.772 38 S HN 0.654 nan 8.310 nan 0.000 0.529 39 K N 0.874 121.274 120.400 -0.001 0.000 2.356 39 K HA 0.227 4.546 4.320 -0.001 0.000 0.195 39 K C 1.067 177.746 176.600 0.133 0.000 1.037 39 K CA 0.347 56.665 56.287 0.052 0.000 1.014 39 K CB -0.183 32.337 32.500 0.033 0.000 0.815 39 K HN 0.467 nan 8.250 nan 0.000 0.507 40 G N 3.720 112.640 108.800 0.201 0.000 2.366 40 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.299 40 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.299 40 G C 0.031 175.101 174.900 0.283 0.000 1.020 40 G CA 0.700 45.989 45.100 0.314 0.000 1.026 40 G HN 0.507 nan 8.290 nan 0.000 0.512 41 N N -0.569 118.310 118.700 0.299 0.000 2.238 41 N HA 0.183 4.923 4.740 -0.001 0.000 0.222 41 N C 1.647 177.321 175.510 0.274 0.000 1.133 41 N CA 0.134 53.326 53.050 0.237 0.000 0.854 41 N CB 0.198 38.791 38.487 0.176 0.000 1.041 41 N HN 0.418 nan 8.380 nan 0.000 0.510 42 L N 1.247 122.670 121.223 0.334 0.000 2.013 42 L HA -0.029 4.310 4.340 -0.001 0.000 0.212 42 L C 2.233 179.157 176.870 0.089 0.000 1.073 42 L CA 2.051 56.963 54.840 0.120 0.000 0.753 42 L CB -0.934 40.995 42.059 -0.216 0.000 0.890 42 L HN 0.278 nan 8.230 nan 0.000 0.432 43 A N -1.215 121.685 122.820 0.133 0.000 2.019 43 A HA -0.192 4.127 4.320 -0.001 0.000 0.219 43 A C 1.949 179.560 177.584 0.045 0.000 1.164 43 A CA 1.744 53.822 52.037 0.068 0.000 0.644 43 A CB -0.699 18.319 19.000 0.029 0.000 0.805 43 A HN 0.575 nan 8.150 nan 0.000 0.449 44 D N -0.367 120.074 120.400 0.069 0.000 2.123 44 D HA -0.090 4.550 4.640 -0.001 0.000 0.200 44 D C 2.094 178.427 176.300 0.054 0.000 0.976 44 D CA 1.925 55.959 54.000 0.057 0.000 0.831 44 D CB -0.199 40.644 40.800 0.072 0.000 0.974 44 D HN 0.483 nan 8.370 nan 0.000 0.469 45 V N -2.232 117.727 119.914 0.074 0.000 3.354 45 V HA 0.504 4.623 4.120 -0.001 0.000 0.258 45 V C 0.818 176.937 176.094 0.043 0.000 1.159 45 V CA 0.510 62.851 62.300 0.068 0.000 1.125 45 V CB 0.005 31.893 31.823 0.109 0.000 0.774 45 V HN 0.077 nan 8.190 nan 0.000 0.464 46 A N 1.026 123.861 122.820 0.025 0.000 3.156 46 A HA 0.730 5.049 4.320 -0.001 0.000 0.311 46 A C -3.025 174.548 177.584 -0.018 0.000 1.129 46 A CA -1.208 50.825 52.037 -0.007 0.000 0.809 46 A CB 0.254 19.234 19.000 -0.033 0.000 1.257 46 A HN 0.318 nan 8.150 nan 0.000 0.491 47 P HA 0.277 nan 4.420 nan 0.000 0.261 47 P C 1.306 178.576 177.300 -0.049 0.000 1.183 47 P CA 2.188 65.272 63.100 -0.026 0.000 0.761 47 P CB 0.848 32.535 31.700 -0.022 0.000 0.785 48 G N 2.134 110.896 108.800 -0.063 0.000 2.304 48 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.252 48 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.252 48 G C 0.309 175.134 174.900 -0.126 0.000 1.014 48 G CA -0.042 45.001 45.100 -0.094 0.000 0.619 48 G HN 0.527 nan 8.290 nan 0.000 0.525 49 K N 0.625 120.958 120.400 -0.113 0.000 2.149 49 K HA 0.619 4.938 4.320 -0.001 0.000 0.245 49 K C -0.129 176.370 176.600 -0.168 0.000 1.024 49 K CA 0.189 56.376 56.287 -0.165 0.000 0.899 49 K CB 1.129 33.550 32.500 -0.131 0.000 1.038 49 K HN 0.188 nan 8.250 nan 0.000 0.496 50 S N 0.642 116.178 115.700 -0.274 0.000 2.536 50 S HA 0.336 4.806 4.470 -0.001 0.000 0.271 50 S C -0.371 174.148 174.600 -0.135 0.000 1.134 50 S CA -0.808 57.242 58.200 -0.251 0.000 0.897 50 S CB 1.085 64.067 63.200 -0.363 0.000 1.094 50 S HN 0.332 nan 8.310 nan 0.000 0.473 51 I N 3.142 123.571 120.570 -0.235 0.000 2.662 51 I HA 0.344 4.513 4.170 -0.001 0.000 0.285 51 I C 0.981 177.170 176.117 0.119 0.000 1.161 51 I CA 0.851 62.053 61.300 -0.162 0.000 1.415 51 I CB -0.640 37.172 38.000 -0.313 0.000 1.385 51 I HN 0.770 nan 8.210 nan 0.000 0.552 52 G N 2.938 111.836 108.800 0.162 0.000 2.673 52 G HA2 0.524 4.484 3.960 -0.001 0.000 0.292 52 G HA3 0.524 4.484 3.960 -0.001 0.000 0.292 52 G C 0.112 175.068 174.900 0.093 0.000 1.450 52 G CA 0.070 45.226 45.100 0.093 0.000 0.837 52 G HN 0.894 nan 8.290 nan 0.000 0.505 53 G N -0.176 108.701 108.800 0.129 0.000 2.176 53 G HA2 -0.207 3.752 3.960 -0.001 0.000 0.232 53 G HA3 -0.207 3.752 3.960 -0.001 0.000 0.232 53 G C -0.004 174.958 174.900 0.104 0.000 0.986 53 G CA 0.418 45.627 45.100 0.181 0.000 0.643 53 G HN 0.786 nan 8.290 nan 0.000 0.522 54 D N 0.351 120.802 120.400 0.086 0.000 2.344 54 D HA 0.444 5.083 4.640 -0.001 0.000 0.244 54 D C 1.246 177.581 176.300 0.058 0.000 1.134 54 D CA -0.174 53.872 54.000 0.077 0.000 0.930 54 D CB 0.901 41.761 40.800 0.100 0.000 1.175 54 D HN 0.267 nan 8.370 nan 0.000 0.437 55 I N 0.909 121.508 120.570 0.048 0.000 2.752 55 I HA -0.038 4.131 4.170 -0.001 0.000 0.287 55 I C 0.258 176.442 176.117 0.112 0.000 1.188 55 I CA 0.262 61.586 61.300 0.039 0.000 1.427 55 I CB 0.130 38.134 38.000 0.007 0.000 1.365 55 I HN 0.155 nan 8.210 nan 0.000 0.585 56 F N 4.858 124.783 119.950 -0.042 0.000 2.403 56 F HA 0.347 4.873 4.527 -0.001 0.000 0.355 56 F C 0.942 176.709 175.800 -0.054 0.000 1.119 56 F CA -0.353 57.617 58.000 -0.050 0.000 1.007 56 F CB 1.377 40.351 39.000 -0.042 0.000 1.194 56 F HN 0.438 nan 8.300 nan 0.000 0.443 57 S N 3.760 119.054 115.700 -0.676 0.000 2.603 57 S HA -0.074 4.395 4.470 -0.001 0.000 0.220 57 S C 0.668 174.857 174.600 -0.685 0.000 0.967 57 S CA 0.478 58.369 58.200 -0.515 0.000 0.920 57 S CB -0.687 62.313 63.200 -0.334 0.000 0.773 57 S HN 0.776 nan 8.310 nan 0.000 0.529 58 N N 1.604 119.500 118.700 -1.339 0.000 2.727 58 N HA -0.202 4.537 4.740 -0.001 0.000 0.249 58 N C 0.639 175.854 175.510 -0.492 0.000 1.048 58 N CA 0.332 52.865 53.050 -0.862 0.000 0.714 58 N CB -1.136 37.025 38.487 -0.544 0.000 0.959 58 N HN 0.480 nan 8.380 nan 0.000 0.544 59 R N 0.100 120.316 120.500 -0.474 0.000 2.185 59 R HA -0.147 4.193 4.340 -0.001 0.000 0.247 59 R C 0.654 176.855 176.300 -0.165 0.000 1.159 59 R CA 1.609 57.546 56.100 -0.270 0.000 0.988 59 R CB -0.081 30.076 30.300 -0.238 0.000 0.871 59 R HN 0.535 nan 8.270 nan 0.000 0.458 60 E N -0.488 119.634 120.200 -0.130 0.000 2.501 60 E HA 0.103 4.452 4.350 -0.001 0.000 0.200 60 E C 0.572 177.124 176.600 -0.079 0.000 1.016 60 E CA 0.344 56.704 56.400 -0.066 0.000 0.921 60 E CB 1.098 30.799 29.700 0.001 0.000 1.034 60 E HN 0.455 nan 8.360 nan 0.000 0.468 61 G N 2.779 111.498 108.800 -0.136 0.000 2.283 61 G HA2 -0.368 3.591 3.960 -0.001 0.000 0.280 61 G HA3 -0.368 3.591 3.960 -0.001 0.000 0.280 61 G C 0.887 175.694 174.900 -0.155 0.000 1.029 61 G CA 1.091 46.107 45.100 -0.141 0.000 0.840 61 G HN 0.271 nan 8.290 nan 0.000 0.505 62 K N -1.073 119.209 120.400 -0.197 0.000 2.103 62 K HA 0.188 4.507 4.320 -0.001 0.000 0.204 62 K C 1.489 177.837 176.600 -0.420 0.000 1.052 62 K CA 0.552 56.721 56.287 -0.196 0.000 0.945 62 K CB 0.005 32.499 32.500 -0.009 0.000 0.722 62 K HN 0.483 nan 8.250 nan 0.000 0.443 63 L N 2.868 123.666 121.223 -0.708 0.000 2.395 63 L HA 0.202 4.541 4.340 -0.001 0.000 0.269 63 L C -2.137 174.499 176.870 -0.389 0.000 1.133 63 L CA -2.342 51.945 54.840 -0.921 0.000 0.812 63 L CB 0.255 41.271 42.059 -1.738 0.000 1.125 63 L HN -0.021 nan 8.230 nan 0.000 0.452 64 P HA 0.073 nan 4.420 nan 0.000 0.267 64 P C -0.292 177.146 177.300 0.230 0.000 1.205 64 P CA -0.080 63.064 63.100 0.073 0.000 0.765 64 P CB 0.678 32.463 31.700 0.142 0.000 0.828 65 G N 2.127 111.005 108.800 0.130 0.000 2.400 65 G HA2 0.610 4.569 3.960 -0.001 0.000 0.333 65 G HA3 0.610 4.569 3.960 -0.001 0.000 0.333 65 G C -1.132 173.803 174.900 0.058 0.000 1.143 65 G CA -0.524 44.654 45.100 0.129 0.000 0.914 65 G HN 0.544 nan 8.290 nan 0.000 0.480 66 K N -0.135 120.275 120.400 0.016 0.000 2.536 66 K HA 0.469 4.788 4.320 -0.001 0.000 0.269 66 K C -0.049 176.527 176.600 -0.040 0.000 0.965 66 K CA -0.655 55.621 56.287 -0.018 0.000 0.860 66 K CB 1.778 34.254 32.500 -0.040 0.000 1.423 66 K HN 0.630 nan 8.250 nan 0.000 0.438 67 S N 0.926 116.605 115.700 -0.036 0.000 2.481 67 S HA 0.386 4.855 4.470 -0.001 0.000 0.282 67 S C 0.925 175.489 174.600 -0.059 0.000 1.243 67 S CA 0.582 58.758 58.200 -0.040 0.000 1.078 67 S CB 0.369 63.552 63.200 -0.029 0.000 0.916 67 S HN 1.041 nan 8.310 nan 0.000 0.495 68 G N 2.905 111.662 108.800 -0.072 0.000 2.254 68 G HA2 -0.266 3.693 3.960 -0.001 0.000 0.225 68 G HA3 -0.266 3.693 3.960 -0.001 0.000 0.225 68 G C 0.167 174.981 174.900 -0.144 0.000 1.003 68 G CA -0.130 44.916 45.100 -0.091 0.000 0.622 68 G HN 0.914 nan 8.290 nan 0.000 0.507 69 R N 2.237 122.632 120.500 -0.174 0.000 2.370 69 R HA 0.479 4.819 4.340 -0.001 0.000 0.309 69 R C 0.499 176.604 176.300 -0.324 0.000 1.059 69 R CA 0.887 56.805 56.100 -0.303 0.000 0.981 69 R CB 0.116 30.212 30.300 -0.341 0.000 0.972 69 R HN 0.397 nan 8.270 nan 0.000 0.437 70 T N 0.882 115.201 114.554 -0.393 0.000 2.950 70 T HA 0.519 4.868 4.350 -0.001 0.000 0.288 70 T C -0.727 173.705 174.700 -0.447 0.000 1.035 70 T CA -0.817 61.108 62.100 -0.292 0.000 1.028 70 T CB 1.125 69.883 68.868 -0.183 0.000 1.109 70 T HN 0.575 nan 8.240 nan 0.000 0.514 71 W N 0.261 121.465 121.300 -0.160 0.000 2.761 71 W HA 0.681 5.340 4.660 -0.001 0.000 0.340 71 W C 0.352 176.752 176.519 -0.199 0.000 1.072 71 W CA -1.017 56.230 57.345 -0.162 0.000 1.215 71 W CB 1.867 31.325 29.460 -0.004 0.000 1.420 71 W HN 0.517 nan 8.180 nan 0.000 0.519 72 R N 1.427 121.811 120.500 -0.193 0.000 2.888 72 R HA 0.632 4.971 4.340 -0.001 0.000 0.266 72 R C -0.829 175.223 176.300 -0.413 0.000 1.020 72 R CA -1.210 54.630 56.100 -0.432 0.000 0.963 72 R CB 2.541 32.303 30.300 -0.897 0.000 1.197 72 R HN 0.675 nan 8.270 nan 0.000 0.481 73 E N -0.026 120.074 120.200 -0.167 0.000 2.408 73 E HA 0.782 5.131 4.350 -0.001 0.000 0.275 73 E C -1.803 174.871 176.600 0.124 0.000 0.935 73 E CA -1.154 55.246 56.400 -0.001 0.000 0.775 73 E CB 2.312 31.983 29.700 -0.047 0.000 1.277 73 E HN 0.640 nan 8.360 nan 0.000 0.455 74 A N 1.818 124.714 122.820 0.126 0.000 2.574 74 A HA 0.509 4.828 4.320 -0.001 0.000 0.297 74 A C -1.590 176.035 177.584 0.069 0.000 1.062 74 A CA -0.949 51.112 52.037 0.040 0.000 0.686 74 A CB 1.423 20.298 19.000 -0.209 0.000 1.285 74 A HN 0.636 nan 8.150 nan 0.000 0.403 75 D N 0.861 121.332 120.400 0.119 0.000 2.362 75 D HA 0.491 5.130 4.640 -0.001 0.000 0.242 75 D C -0.018 176.345 176.300 0.105 0.000 1.132 75 D CA 0.437 54.490 54.000 0.089 0.000 0.907 75 D CB 0.671 41.487 40.800 0.027 0.000 1.195 75 D HN 0.308 nan 8.370 nan 0.000 0.429 76 I N 1.775 122.328 120.570 -0.029 0.000 2.646 76 I HA 0.166 4.335 4.170 -0.001 0.000 0.299 76 I C 0.220 176.226 176.117 -0.184 0.000 1.036 76 I CA -0.596 60.578 61.300 -0.211 0.000 1.074 76 I CB 1.588 39.184 38.000 -0.673 0.000 1.258 76 I HN 0.347 nan 8.210 nan 0.000 0.430 77 N N 2.815 121.396 118.700 -0.198 0.000 2.714 77 N HA -0.297 4.442 4.740 -0.001 0.000 0.250 77 N C -0.645 174.822 175.510 -0.071 0.000 1.117 77 N CA 0.801 53.764 53.050 -0.145 0.000 0.719 77 N CB -1.731 36.657 38.487 -0.164 0.000 1.081 77 N HN 0.613 nan 8.380 nan 0.000 0.557 78 Y N 0.722 120.936 120.300 -0.143 0.000 2.326 78 Y HA 0.440 4.989 4.550 -0.001 0.000 0.337 78 Y C 1.714 177.526 175.900 -0.148 0.000 1.023 78 Y CA 0.554 58.572 58.100 -0.136 0.000 1.143 78 Y CB 0.913 39.304 38.460 -0.116 0.000 1.183 78 Y HN 0.168 nan 8.280 nan 0.000 0.485 79 T N 0.073 114.121 114.554 -0.843 0.000 3.138 79 T HA 0.310 4.659 4.350 -0.001 0.000 0.245 79 T C 0.223 174.394 174.700 -0.880 0.000 0.982 79 T CA 0.520 62.233 62.100 -0.644 0.000 1.134 79 T CB -0.297 68.345 68.868 -0.376 0.000 1.032 79 T HN 0.674 nan 8.240 nan 0.000 0.442 80 S N -0.773 114.295 115.700 -1.052 0.000 2.567 80 S HA 0.635 5.104 4.470 -0.001 0.000 0.270 80 S C 0.349 174.722 174.600 -0.379 0.000 1.152 80 S CA 0.231 58.059 58.200 -0.620 0.000 0.835 80 S CB 1.169 64.202 63.200 -0.279 0.000 1.115 80 S HN 1.772 nan 8.310 nan 0.000 0.459 81 G N 1.594 110.398 108.800 0.007 0.000 2.496 81 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.243 81 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.243 81 G C -0.350 174.752 174.900 0.337 0.000 1.176 81 G CA 0.016 45.192 45.100 0.127 0.000 0.940 81 G HN 2.172 nan 8.290 nan 0.000 0.573 82 F N 2.431 122.525 119.950 0.240 0.000 2.438 82 F HA 0.788 5.314 4.527 -0.001 0.000 0.356 82 F C 1.059 177.035 175.800 0.292 0.000 1.099 82 F CA -1.146 56.998 58.000 0.240 0.000 1.185 82 F CB 0.399 39.486 39.000 0.146 0.000 1.115 82 F HN 0.655 nan 8.300 nan 0.000 0.526 83 R N 3.015 123.752 120.500 0.395 0.000 2.740 83 R HA 0.016 4.355 4.340 -0.001 0.000 0.263 83 R C 0.142 176.604 176.300 0.271 0.000 0.997 83 R CA 0.214 56.459 56.100 0.242 0.000 1.108 83 R CB -0.030 30.332 30.300 0.103 0.000 0.969 83 R HN 0.913 nan 8.270 nan 0.000 0.431 84 N N -0.904 117.900 118.700 0.174 0.000 2.681 84 N HA 0.115 4.854 4.740 -0.001 0.000 0.311 84 N C -0.344 175.213 175.510 0.078 0.000 1.303 84 N CA -0.866 52.260 53.050 0.126 0.000 0.926 84 N CB 0.478 39.000 38.487 0.059 0.000 1.136 84 N HN 0.322 nan 8.380 nan 0.000 0.592 85 S N -1.627 114.094 115.700 0.035 0.000 2.614 85 S HA 0.202 4.671 4.470 -0.001 0.000 0.230 85 S C -0.973 173.578 174.600 -0.082 0.000 0.952 85 S CA -0.341 57.834 58.200 -0.041 0.000 0.949 85 S CB -0.537 62.646 63.200 -0.028 0.000 0.786 85 S HN 0.446 nan 8.310 nan 0.000 0.478 86 D N 2.779 123.161 120.400 -0.030 0.000 2.280 86 D HA 0.433 5.073 4.640 -0.001 0.000 0.236 86 D C 0.134 176.431 176.300 -0.005 0.000 1.082 86 D CA -0.247 53.768 54.000 0.026 0.000 0.834 86 D CB 0.869 41.669 40.800 0.000 0.000 1.100 86 D HN -0.035 nan 8.370 nan 0.000 0.486 87 R N 1.641 122.178 120.500 0.062 0.000 2.744 87 R HA 0.575 4.914 4.340 -0.001 0.000 0.279 87 R C -0.593 175.858 176.300 0.253 0.000 0.977 87 R CA -0.827 55.312 56.100 0.065 0.000 0.906 87 R CB 2.332 32.574 30.300 -0.098 0.000 1.197 87 R HN 0.447 nan 8.270 nan 0.000 0.463 88 I N 2.561 123.267 120.570 0.226 0.000 2.441 88 I HA 0.337 4.506 4.170 -0.001 0.000 0.295 88 I C -1.050 175.232 176.117 0.276 0.000 0.994 88 I CA -0.985 60.502 61.300 0.312 0.000 1.144 88 I CB 1.131 39.317 38.000 0.309 0.000 1.314 88 I HN 0.202 nan 8.210 nan 0.000 0.445 89 L N 8.703 130.109 121.223 0.306 0.000 2.319 89 L HA 0.385 4.724 4.340 -0.001 0.000 0.281 89 L C -1.003 176.191 176.870 0.539 0.000 1.005 89 L CA -0.651 54.343 54.840 0.256 0.000 0.828 89 L CB 0.709 42.769 42.059 0.002 0.000 1.227 89 L HN 0.486 nan 8.230 nan 0.000 0.415 90 Y N 0.688 121.206 120.300 0.363 0.000 2.376 90 Y HA 0.748 5.297 4.550 -0.001 0.000 0.340 90 Y C 0.288 176.215 175.900 0.044 0.000 0.965 90 Y CA -1.442 56.826 58.100 0.281 0.000 1.078 90 Y CB 1.278 39.876 38.460 0.229 0.000 1.193 90 Y HN 0.563 nan 8.280 nan 0.000 0.452 91 S N 0.955 116.491 115.700 -0.274 0.000 2.687 91 S HA 0.312 4.781 4.470 -0.001 0.000 0.283 91 S C 0.964 174.987 174.600 -0.963 0.000 1.170 91 S CA -0.149 57.488 58.200 -0.938 0.000 1.008 91 S CB 1.325 63.503 63.200 -1.704 0.000 1.026 91 S HN 0.975 nan 8.310 nan 0.000 0.541 92 S N 0.415 115.575 115.700 -0.900 0.000 2.400 92 S HA -0.178 4.291 4.470 -0.001 0.000 0.232 92 S C 0.931 174.995 174.600 -0.894 0.000 1.025 92 S CA 1.225 58.917 58.200 -0.847 0.000 0.993 92 S CB -0.880 62.012 63.200 -0.512 0.000 0.808 92 S HN 0.918 nan 8.310 nan 0.000 0.478 93 D N -0.549 119.463 120.400 -0.647 0.000 2.460 93 D HA 0.028 4.667 4.640 -0.001 0.000 0.229 93 D C -0.661 175.523 176.300 -0.193 0.000 1.170 93 D CA -0.764 53.027 54.000 -0.348 0.000 0.827 93 D CB -1.475 39.209 40.800 -0.194 0.000 0.973 93 D HN 0.620 nan 8.370 nan 0.000 0.496 94 W N 0.423 121.621 121.300 -0.170 0.000 6.111 94 W HA -0.222 4.437 4.660 -0.001 0.000 0.409 94 W C -0.484 176.042 176.519 0.012 0.000 1.586 94 W CA -0.268 57.025 57.345 -0.086 0.000 1.027 94 W CB -2.116 27.262 29.460 -0.138 0.000 2.784 94 W HN 0.112 nan 8.180 nan 0.000 1.485 95 L N 1.540 122.811 121.223 0.080 0.000 2.334 95 L HA 0.645 4.984 4.340 -0.001 0.000 0.277 95 L C 0.731 177.857 176.870 0.427 0.000 1.075 95 L CA -0.962 54.025 54.840 0.243 0.000 0.804 95 L CB 0.764 43.004 42.059 0.301 0.000 1.174 95 L HN -0.025 nan 8.230 nan 0.000 0.438 96 I N 2.523 123.335 120.570 0.403 0.000 2.447 96 I HA 0.390 4.559 4.170 -0.001 0.000 0.287 96 I C -1.013 175.275 176.117 0.284 0.000 1.023 96 I CA -0.448 61.100 61.300 0.414 0.000 1.083 96 I CB 1.612 39.798 38.000 0.310 0.000 1.245 96 I HN 0.383 nan 8.210 nan 0.000 0.434 97 Y N 4.716 125.173 120.300 0.262 0.000 2.662 97 Y HA 0.661 5.210 4.550 -0.001 0.000 0.335 97 Y C -0.293 175.699 175.900 0.153 0.000 1.066 97 Y CA -0.869 57.332 58.100 0.169 0.000 1.116 97 Y CB 2.056 40.584 38.460 0.112 0.000 1.308 97 Y HN 0.427 nan 8.280 nan 0.000 0.502 98 K N -0.708 119.852 120.400 0.267 0.000 2.536 98 K HA 0.758 5.078 4.320 -0.001 0.000 0.269 98 K C -1.657 174.953 176.600 0.016 0.000 0.965 98 K CA -0.888 55.448 56.287 0.081 0.000 0.860 98 K CB 2.422 34.681 32.500 -0.403 0.000 1.423 98 K HN 0.558 nan 8.250 nan 0.000 0.438 99 T N -0.020 114.498 114.554 -0.060 0.000 2.909 99 T HA 0.419 4.768 4.350 -0.001 0.000 0.299 99 T C -0.314 174.322 174.700 -0.107 0.000 1.073 99 T CA -0.276 61.672 62.100 -0.253 0.000 0.999 99 T CB 1.546 70.069 68.868 -0.576 0.000 1.098 99 T HN 0.777 nan 8.240 nan 0.000 0.477 100 T N -0.492 113.988 114.554 -0.123 0.000 3.209 100 T HA 0.249 4.598 4.350 -0.001 0.000 0.295 100 T C -0.023 174.635 174.700 -0.070 0.000 0.977 100 T CA -0.209 61.882 62.100 -0.015 0.000 0.922 100 T CB -0.074 68.816 68.868 0.038 0.000 1.152 100 T HN 0.611 nan 8.240 nan 0.000 0.527 101 D N 1.293 121.604 120.400 -0.148 0.000 2.720 101 D HA 0.519 5.158 4.640 -0.001 0.000 0.285 101 D C 0.746 176.960 176.300 -0.142 0.000 1.359 101 D CA -0.444 53.485 54.000 -0.118 0.000 0.818 101 D CB -0.105 40.635 40.800 -0.101 0.000 1.108 101 D HN 0.446 nan 8.370 nan 0.000 0.474 102 A N 0.654 123.342 122.820 -0.220 0.000 2.578 102 A HA -0.224 4.095 4.320 -0.001 0.000 0.298 102 A C 0.342 177.836 177.584 -0.151 0.000 1.472 102 A CA 0.598 52.481 52.037 -0.255 0.000 0.734 102 A CB -2.734 16.241 19.000 -0.043 0.000 1.091 102 A HN 0.602 nan 8.150 nan 0.000 0.426 103 Y N -3.504 116.680 120.300 -0.193 0.000 4.798 103 Y HA -0.388 4.162 4.550 -0.001 0.000 0.237 103 Y C 1.450 177.170 175.900 -0.300 0.000 1.017 103 Y CA 1.672 59.585 58.100 -0.311 0.000 2.010 103 Y CB -2.440 36.087 38.460 0.112 0.000 1.582 103 Y HN 0.744 nan 8.280 nan 0.000 0.621 104 Q N 0.217 119.928 119.800 -0.148 0.000 2.096 104 Q HA 0.012 4.352 4.340 -0.001 0.000 0.197 104 Q C 0.958 176.887 176.000 -0.119 0.000 0.964 104 Q CA 1.584 57.347 55.803 -0.066 0.000 0.838 104 Q CB 0.229 28.942 28.738 -0.042 0.000 0.906 104 Q HN 0.620 nan 8.270 nan 0.000 0.444 105 T N -1.973 112.409 114.554 -0.287 0.000 2.909 105 T HA 0.635 4.984 4.350 -0.001 0.000 0.299 105 T C -0.926 173.517 174.700 -0.429 0.000 1.073 105 T CA -0.801 61.177 62.100 -0.203 0.000 0.999 105 T CB 1.281 70.105 68.868 -0.072 0.000 1.098 105 T HN -0.046 nan 8.240 nan 0.000 0.477 106 F N 1.191 121.158 119.950 0.027 0.000 2.551 106 F HA 0.705 5.231 4.527 -0.001 0.000 0.316 106 F C 0.612 176.506 175.800 0.156 0.000 1.089 106 F CA -0.617 57.423 58.000 0.067 0.000 0.915 106 F CB 2.728 41.729 39.000 0.002 0.000 1.186 106 F HN 0.913 nan 8.300 nan 0.000 0.456 107 T N -0.608 114.135 114.554 0.314 0.000 2.893 107 T HA 0.374 4.723 4.350 -0.001 0.000 0.293 107 T C -0.910 173.767 174.700 -0.038 0.000 1.027 107 T CA -1.174 61.023 62.100 0.162 0.000 0.988 107 T CB 1.950 70.822 68.868 0.007 0.000 1.043 107 T HN 0.566 nan 8.240 nan 0.000 0.461 108 K N 2.467 122.646 120.400 -0.368 0.000 2.379 108 K HA 0.239 4.559 4.320 -0.001 0.000 0.284 108 K C 0.697 177.095 176.600 -0.337 0.000 1.044 108 K CA -0.359 55.449 56.287 -0.798 0.000 0.974 108 K CB 0.238 32.319 32.500 -0.698 0.000 0.962 108 K HN 0.771 nan 8.250 nan 0.000 0.474 109 I N 0.784 121.213 120.570 -0.237 0.000 3.790 109 I HA 0.201 4.370 4.170 -0.001 0.000 0.305 109 I C 0.639 176.736 176.117 -0.034 0.000 1.253 109 I CA -0.436 60.810 61.300 -0.090 0.000 1.355 109 I CB 0.176 38.159 38.000 -0.028 0.000 1.137 109 I HN 0.254 nan 8.210 nan 0.000 0.435 110 R N 0.000 120.492 120.500 -0.014 0.000 2.786 110 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 110 R CA 0.000 56.126 56.100 0.044 0.000 0.921 110 R CB 0.000 30.366 30.300 0.110 0.000 0.687 110 R HN 0.000 nan 8.270 nan 0.000 0.535