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 3gkx_1_B DATA FIRST_RESID -1 DATA SEQUENCE NAXKTLFLQY PACSTCQKAK KWLIENNIEY TNRLIVDDNP TVEELKAWIP DATA SEQUENCE LSGLPVKKFF NTSGVVYKEL KLSSKLPTXT EEEQIALLAT NGKLVKRPLV DATA SEQUENCE VTERFVLVGF KPEEWEKLK 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 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.512 175.510 0.003 0.000 1.280 -1 N CA 0.000 53.050 53.050 -0.001 0.000 0.885 -1 N CB 0.000 38.486 38.487 -0.001 0.000 1.341 3 T N 1.456 116.007 114.554 -0.005 0.000 2.949 3 T HA 0.400 4.749 4.350 -0.001 0.000 0.300 3 T C -1.579 173.157 174.700 0.059 0.000 0.988 3 T CA -0.513 61.582 62.100 -0.009 0.000 0.993 3 T CB 1.707 70.599 68.868 0.040 0.000 0.984 3 T HN 0.008 nan 8.240 nan 0.000 0.442 4 L N 4.233 125.447 121.223 -0.016 0.000 2.272 4 L HA 0.660 5.000 4.340 -0.001 0.000 0.289 4 L C -1.125 175.784 176.870 0.066 0.000 1.032 4 L CA -0.785 54.074 54.840 0.032 0.000 0.810 4 L CB 0.474 42.496 42.059 -0.061 0.000 1.205 4 L HN 0.711 nan 8.230 nan 0.000 0.422 5 F N 6.409 126.373 119.950 0.024 0.000 2.334 5 F HA 0.550 5.077 4.527 -0.001 0.000 0.367 5 F C -1.133 174.688 175.800 0.034 0.000 1.115 5 F CA -0.850 57.147 58.000 -0.005 0.000 1.116 5 F CB 0.661 39.652 39.000 -0.015 0.000 1.230 5 F HN 0.341 nan 8.300 nan 0.000 0.484 6 L N 6.366 127.386 121.223 -0.338 0.000 2.272 6 L HA 0.456 4.796 4.340 -0.001 0.000 0.289 6 L C -0.620 175.948 176.870 -0.503 0.000 1.032 6 L CA -0.124 54.520 54.840 -0.326 0.000 0.810 6 L CB 1.676 43.652 42.059 -0.138 0.000 1.205 6 L HN 0.691 nan 8.230 nan 0.000 0.422 7 Q N 2.200 121.728 119.800 -0.454 0.000 2.565 7 Q HA 0.526 4.866 4.340 -0.001 0.000 0.294 7 Q C -1.650 174.303 176.000 -0.078 0.000 1.005 7 Q CA -0.970 54.607 55.803 -0.375 0.000 0.771 7 Q CB 1.873 30.188 28.738 -0.704 0.000 1.486 7 Q HN 0.380 nan 8.270 nan 0.000 0.422 8 Y N 1.723 121.947 120.300 -0.126 0.000 2.345 8 Y HA 0.431 4.980 4.550 -0.001 0.000 0.331 8 Y C -2.329 173.550 175.900 -0.035 0.000 0.959 8 Y CA -2.452 55.613 58.100 -0.059 0.000 1.204 8 Y CB 1.983 40.422 38.460 -0.035 0.000 1.135 8 Y HN 0.593 nan 8.280 nan 0.000 0.477 9 P HA -0.167 nan 4.420 nan 0.000 0.218 9 P C 1.078 178.216 177.300 -0.270 0.000 1.148 9 P CA 2.145 65.086 63.100 -0.264 0.000 0.822 9 P CB 0.261 31.822 31.700 -0.231 0.000 0.784 10 A N -1.220 121.298 122.820 -0.504 0.000 2.119 10 A HA -0.085 4.235 4.320 -0.001 0.000 0.217 10 A C 1.294 178.880 177.584 0.003 0.000 1.153 10 A CA 0.347 52.252 52.037 -0.220 0.000 0.692 10 A CB -1.438 17.452 19.000 -0.184 0.000 0.799 10 A HN 0.361 nan 8.150 nan 0.000 0.458 11 C N 0.311 119.668 119.300 0.095 0.000 2.644 11 C HA 0.415 4.875 4.460 -0.001 0.000 0.417 11 C C 2.350 177.372 174.990 0.053 0.000 1.304 11 C CA 0.245 59.350 59.018 0.144 0.000 2.035 11 C CB 0.169 28.038 27.740 0.216 0.000 2.673 11 C HN 0.602 nan 8.230 nan 0.000 0.602 12 S N 3.092 118.818 115.700 0.044 0.000 2.414 12 S HA -0.085 4.384 4.470 -0.001 0.000 0.227 12 S C 1.560 176.161 174.600 0.002 0.000 1.022 12 S CA 1.899 60.110 58.200 0.017 0.000 0.958 12 S CB -0.345 62.867 63.200 0.020 0.000 0.797 12 S HN 0.938 nan 8.310 nan 0.000 0.493 13 T N 1.129 115.691 114.554 0.013 0.000 2.857 13 T HA -0.025 4.325 4.350 -0.001 0.000 0.266 13 T C 1.961 176.626 174.700 -0.059 0.000 1.048 13 T CA 1.233 63.336 62.100 0.005 0.000 1.139 13 T CB -0.732 68.159 68.868 0.038 0.000 0.874 13 T HN 0.514 nan 8.240 nan 0.000 0.455 14 C N 1.707 121.001 119.300 -0.009 0.000 2.442 14 C HA -0.118 4.342 4.460 -0.001 0.000 0.279 14 C C 2.890 177.884 174.990 0.005 0.000 1.237 14 C CA 0.693 59.727 59.018 0.026 0.000 1.722 14 C CB -1.180 26.581 27.740 0.036 0.000 2.056 14 C HN 0.623 nan 8.230 nan 0.000 0.469 15 Q N 0.779 120.569 119.800 -0.017 0.000 2.096 15 Q HA -0.278 4.061 4.340 -0.001 0.000 0.208 15 Q C 2.150 178.074 176.000 -0.127 0.000 0.993 15 Q CA 1.810 57.591 55.803 -0.036 0.000 0.862 15 Q CB -0.293 28.429 28.738 -0.027 0.000 0.915 15 Q HN 0.660 nan 8.270 nan 0.000 0.416 16 K N 0.530 120.815 120.400 -0.191 0.000 2.009 16 K HA -0.187 4.133 4.320 -0.001 0.000 0.210 16 K C 2.206 178.361 176.600 -0.741 0.000 1.049 16 K CA 1.399 57.498 56.287 -0.313 0.000 0.929 16 K CB -0.325 32.058 32.500 -0.195 0.000 0.714 16 K HN 0.232 nan 8.250 nan 0.000 0.440 17 A N 1.888 124.031 122.820 -1.129 0.000 1.877 17 A HA -0.238 4.082 4.320 -0.001 0.000 0.216 17 A C 2.090 179.266 177.584 -0.680 0.000 1.186 17 A CA 1.809 52.904 52.037 -1.571 0.000 0.620 17 A CB -0.468 17.915 19.000 -1.028 0.000 0.822 17 A HN 0.262 nan 8.150 nan 0.000 0.443 18 K N 0.055 120.217 120.400 -0.398 0.000 2.026 18 K HA -0.199 4.121 4.320 -0.001 0.000 0.208 18 K C 1.981 178.446 176.600 -0.225 0.000 1.048 18 K CA 1.789 57.843 56.287 -0.389 0.000 0.929 18 K CB -0.292 32.173 32.500 -0.058 0.000 0.713 18 K HN 0.435 nan 8.250 nan 0.000 0.439 19 K N -0.195 120.109 120.400 -0.159 0.000 2.059 19 K HA -0.228 4.092 4.320 -0.001 0.000 0.212 19 K C 1.930 178.495 176.600 -0.059 0.000 1.050 19 K CA 2.192 58.425 56.287 -0.090 0.000 0.927 19 K CB -0.433 32.026 32.500 -0.068 0.000 0.714 19 K HN 0.352 nan 8.250 nan 0.000 0.447 20 W N 1.673 122.819 121.300 -0.258 0.000 2.335 20 W HA -0.202 4.457 4.660 -0.003 0.000 0.311 20 W C 1.612 178.083 176.519 -0.080 0.000 1.213 20 W CA 1.394 58.658 57.345 -0.135 0.000 1.274 20 W CB -0.225 29.181 29.460 -0.091 0.000 1.148 20 W HN -0.025 nan 8.180 nan 0.000 0.498 21 L N 0.049 121.374 121.223 0.170 0.000 2.042 21 L HA -0.265 4.075 4.340 -0.001 0.000 0.210 21 L C 2.314 179.123 176.870 -0.102 0.000 1.076 21 L CA 1.569 56.426 54.840 0.029 0.000 0.749 21 L CB -0.808 41.104 42.059 -0.244 0.000 0.893 21 L HN 0.071 nan 8.230 nan 0.000 0.432 22 I N -0.720 119.801 120.570 -0.082 0.000 2.233 22 I HA -0.249 3.921 4.170 -0.001 0.000 0.243 22 I C 2.599 178.643 176.117 -0.122 0.000 1.093 22 I CA 1.066 62.339 61.300 -0.046 0.000 1.380 22 I CB -0.406 37.591 38.000 -0.005 0.000 1.067 22 I HN 0.285 nan 8.210 nan 0.000 0.413 23 E N 1.518 121.615 120.200 -0.172 0.000 2.114 23 E HA -0.273 4.077 4.350 -0.001 0.000 0.199 23 E C 1.393 177.811 176.600 -0.304 0.000 1.008 23 E CA 1.518 57.787 56.400 -0.218 0.000 0.810 23 E CB -0.047 29.511 29.700 -0.236 0.000 0.739 23 E HN 0.498 nan 8.360 nan 0.000 0.456 24 N N 0.459 118.868 118.700 -0.486 0.000 2.383 24 N HA -0.011 4.729 4.740 -0.001 0.000 0.192 24 N C -0.465 174.888 175.510 -0.261 0.000 1.141 24 N CA 0.469 53.216 53.050 -0.504 0.000 0.851 24 N CB 0.096 37.978 38.487 -1.010 0.000 0.976 24 N HN 0.246 nan 8.380 nan 0.000 0.465 25 N N 0.221 118.821 118.700 -0.166 0.000 2.741 25 N HA -0.134 4.606 4.740 -0.001 0.000 0.250 25 N C -0.932 174.562 175.510 -0.027 0.000 1.115 25 N CA 0.347 53.352 53.050 -0.076 0.000 0.724 25 N CB -0.724 37.724 38.487 -0.066 0.000 1.090 25 N HN 0.249 nan 8.380 nan 0.000 0.558 26 I N 1.614 122.179 120.570 -0.009 0.000 2.308 26 I HA 0.082 4.251 4.170 -0.001 0.000 0.293 26 I C 0.926 177.151 176.117 0.179 0.000 1.078 26 I CA 0.131 61.478 61.300 0.078 0.000 1.292 26 I CB 0.092 38.161 38.000 0.115 0.000 1.423 26 I HN 0.116 nan 8.210 nan 0.000 0.493 27 E N 7.030 127.301 120.200 0.119 0.000 2.392 27 E HA 0.269 4.618 4.350 -0.001 0.000 0.264 27 E C -1.066 175.646 176.600 0.187 0.000 1.024 27 E CA 0.279 56.733 56.400 0.090 0.000 0.903 27 E CB 0.734 30.443 29.700 0.014 0.000 0.963 27 E HN 0.574 nan 8.360 nan 0.000 0.432 28 Y N -2.043 118.255 120.300 -0.003 0.000 2.713 28 Y HA 0.414 4.964 4.550 -0.000 0.000 0.335 28 Y C -1.102 174.822 175.900 0.041 0.000 1.222 28 Y CA -1.264 56.844 58.100 0.014 0.000 1.061 28 Y CB 1.038 39.505 38.460 0.013 0.000 1.314 28 Y HN 0.153 nan 8.280 nan 0.000 0.453 29 T N 2.531 117.178 114.554 0.156 0.000 2.770 29 T HA 0.283 4.632 4.350 -0.001 0.000 0.283 29 T C -0.596 174.274 174.700 0.285 0.000 0.988 29 T CA -0.589 61.557 62.100 0.076 0.000 0.957 29 T CB 0.620 69.532 68.868 0.073 0.000 0.930 29 T HN 0.664 nan 8.240 nan 0.000 0.443 30 N N 2.279 121.111 118.700 0.221 0.000 2.482 30 N HA 0.375 5.115 4.740 -0.001 0.000 0.260 30 N C -0.175 175.442 175.510 0.178 0.000 1.236 30 N CA -0.159 53.098 53.050 0.345 0.000 0.938 30 N CB 0.519 39.173 38.487 0.278 0.000 1.128 30 N HN 0.595 nan 8.380 nan 0.000 0.448 31 R N 2.557 123.126 120.500 0.116 0.000 2.563 31 R HA 0.249 4.589 4.340 -0.001 0.000 0.262 31 R C -1.731 174.566 176.300 -0.006 0.000 1.128 31 R CA -0.572 55.560 56.100 0.054 0.000 0.969 31 R CB 0.441 30.780 30.300 0.065 0.000 1.251 31 R HN 0.463 nan 8.270 nan 0.000 0.442 32 L N 6.465 127.700 121.223 0.021 0.000 2.295 32 L HA 0.309 4.649 4.340 -0.001 0.000 0.288 32 L C 1.745 178.645 176.870 0.049 0.000 1.079 32 L CA -0.156 54.699 54.840 0.024 0.000 0.830 32 L CB 1.042 43.127 42.059 0.043 0.000 1.200 32 L HN 0.748 nan 8.230 nan 0.000 0.438 33 I N 2.513 123.107 120.570 0.040 0.000 2.423 33 I HA -0.248 3.921 4.170 -0.001 0.000 0.254 33 I C 1.807 177.966 176.117 0.070 0.000 1.151 33 I CA 1.160 62.493 61.300 0.056 0.000 1.421 33 I CB 0.419 38.439 38.000 0.032 0.000 1.079 33 I HN 0.526 nan 8.210 nan 0.000 0.431 34 V N 0.271 120.246 119.914 0.102 0.000 2.374 34 V HA -0.183 3.937 4.120 -0.001 0.000 0.241 34 V C 1.809 177.947 176.094 0.074 0.000 1.034 34 V CA 1.832 64.181 62.300 0.082 0.000 1.037 34 V CB -0.612 31.275 31.823 0.107 0.000 0.682 34 V HN 0.333 nan 8.190 nan 0.000 0.463 35 D N 0.228 120.680 120.400 0.087 0.000 2.117 35 D HA -0.121 4.518 4.640 -0.001 0.000 0.197 35 D C 0.940 177.272 176.300 0.052 0.000 0.987 35 D CA 1.449 55.487 54.000 0.064 0.000 0.829 35 D CB -0.017 40.818 40.800 0.060 0.000 0.961 35 D HN 0.381 nan 8.370 nan 0.000 0.460 36 D N 0.452 120.887 120.400 0.058 0.000 2.434 36 D HA 0.047 4.687 4.640 -0.001 0.000 0.275 36 D C -0.929 175.413 176.300 0.069 0.000 1.172 36 D CA -0.737 53.298 54.000 0.057 0.000 0.916 36 D CB -0.210 40.626 40.800 0.060 0.000 1.041 36 D HN 0.036 nan 8.370 nan 0.000 0.501 37 N N 1.987 120.720 118.700 0.055 0.000 2.525 37 N HA 0.287 5.027 4.740 -0.001 0.000 0.271 37 N C -2.451 173.094 175.510 0.058 0.000 1.194 37 N CA -1.157 51.927 53.050 0.057 0.000 0.964 37 N CB 0.269 38.775 38.487 0.033 0.000 1.126 37 N HN 0.102 nan 8.380 nan 0.000 0.452 38 P HA 0.018 nan 4.420 nan 0.000 0.266 38 P C 0.161 177.416 177.300 -0.075 0.000 1.195 38 P CA 0.187 63.305 63.100 0.029 0.000 0.768 38 P CB 0.211 31.976 31.700 0.108 0.000 0.838 39 T N -1.683 112.774 114.554 -0.163 0.000 2.927 39 T HA 0.232 4.581 4.350 -0.001 0.000 0.281 39 T C 1.344 175.920 174.700 -0.207 0.000 0.998 39 T CA -0.768 61.241 62.100 -0.152 0.000 1.019 39 T CB 0.416 69.197 68.868 -0.145 0.000 1.061 39 T HN 0.008 nan 8.240 nan 0.000 0.518 40 V N 1.521 121.344 119.914 -0.153 0.000 2.282 40 V HA -0.195 3.925 4.120 -0.001 0.000 0.249 40 V C 2.703 178.672 176.094 -0.209 0.000 1.057 40 V CA 2.328 64.534 62.300 -0.157 0.000 1.032 40 V CB -1.116 30.645 31.823 -0.104 0.000 0.645 40 V HN 0.928 nan 8.190 nan 0.000 0.447 41 E N -0.194 119.883 120.200 -0.205 0.000 2.110 41 E HA -0.196 4.154 4.350 -0.001 0.000 0.193 41 E C 2.184 178.573 176.600 -0.351 0.000 0.988 41 E CA 1.318 57.589 56.400 -0.215 0.000 0.804 41 E CB -0.196 29.408 29.700 -0.160 0.000 0.745 41 E HN 0.686 nan 8.360 nan 0.000 0.458 42 E N 0.355 120.242 120.200 -0.521 0.000 2.028 42 E HA -0.122 4.228 4.350 -0.001 0.000 0.191 42 E C 2.085 178.030 176.600 -1.091 0.000 0.988 42 E CA 0.752 56.524 56.400 -1.045 0.000 0.799 42 E CB -0.132 28.717 29.700 -1.419 0.000 0.755 42 E HN 0.173 nan 8.360 nan 0.000 0.447 43 L N 1.019 121.836 121.223 -0.678 0.000 2.081 43 L HA -0.243 4.097 4.340 -0.001 0.000 0.212 43 L C 2.374 179.048 176.870 -0.326 0.000 1.080 43 L CA 1.285 55.879 54.840 -0.410 0.000 0.754 43 L CB -0.292 41.596 42.059 -0.284 0.000 0.893 43 L HN 0.062 nan 8.230 nan 0.000 0.433 44 K N -0.594 119.632 120.400 -0.290 0.000 2.288 44 K HA -0.074 4.246 4.320 -0.001 0.000 0.201 44 K C 2.044 178.554 176.600 -0.150 0.000 1.048 44 K CA 1.014 57.186 56.287 -0.191 0.000 0.956 44 K CB 0.002 32.411 32.500 -0.152 0.000 0.746 44 K HN 0.315 nan 8.250 nan 0.000 0.461 45 A N 0.151 122.853 122.820 -0.197 0.000 1.956 45 A HA -0.059 4.261 4.320 -0.001 0.000 0.212 45 A C 1.435 179.090 177.584 0.119 0.000 1.188 45 A CA 0.261 52.262 52.037 -0.061 0.000 0.675 45 A CB -0.397 18.560 19.000 -0.071 0.000 0.845 45 A HN 0.277 nan 8.150 nan 0.000 0.455 46 W N 0.221 121.495 121.300 -0.043 0.000 2.436 46 W HA 0.053 4.713 4.660 0.000 0.000 0.284 46 W C 1.892 178.412 176.519 0.003 0.000 1.225 46 W CA 0.057 57.409 57.345 0.011 0.000 1.271 46 W CB -1.026 28.479 29.460 0.074 0.000 1.114 46 W HN 0.258 nan 8.180 nan 0.000 0.559 47 I N 0.924 121.491 120.570 -0.006 0.000 2.163 47 I HA -0.211 3.959 4.170 -0.001 0.000 0.240 47 I C -0.229 175.916 176.117 0.046 0.000 1.081 47 I CA 1.244 62.423 61.300 -0.202 0.000 1.353 47 I CB -1.876 35.827 38.000 -0.495 0.000 1.054 47 I HN -0.225 nan 8.210 nan 0.000 0.407 48 P HA -0.187 nan 4.420 nan 0.000 0.216 48 P C 1.856 179.218 177.300 0.105 0.000 1.150 48 P CA 1.275 64.412 63.100 0.061 0.000 0.837 48 P CB -0.040 31.681 31.700 0.036 0.000 0.786 49 L N 0.489 121.794 121.223 0.137 0.000 2.131 49 L HA -0.109 4.230 4.340 -0.001 0.000 0.210 49 L C 2.419 179.394 176.870 0.176 0.000 1.092 49 L CA 2.121 57.052 54.840 0.150 0.000 0.759 49 L CB -1.603 40.552 42.059 0.160 0.000 0.903 49 L HN 0.036 nan 8.230 nan 0.000 0.435 50 S N -1.084 114.753 115.700 0.228 0.000 2.453 50 S HA 0.047 4.517 4.470 -0.001 0.000 0.231 50 S C 1.771 176.478 174.600 0.178 0.000 1.005 50 S CA 0.690 59.035 58.200 0.241 0.000 0.949 50 S CB -0.605 62.851 63.200 0.427 0.000 0.774 50 S HN 0.694 nan 8.310 nan 0.000 0.510 51 G N 0.648 109.543 108.800 0.158 0.000 2.168 51 G HA2 -0.239 3.721 3.960 -0.001 0.000 0.263 51 G HA3 -0.239 3.721 3.960 -0.001 0.000 0.263 51 G C -0.054 174.922 174.900 0.126 0.000 0.977 51 G CA 0.681 45.850 45.100 0.115 0.000 0.659 51 G HN 0.582 nan 8.290 nan 0.000 0.533 52 L N 0.434 121.773 121.223 0.194 0.000 2.352 52 L HA 0.540 4.880 4.340 -0.001 0.000 0.269 52 L C -1.761 175.240 176.870 0.219 0.000 1.034 52 L CA -2.506 52.458 54.840 0.206 0.000 0.806 52 L CB 1.266 43.479 42.059 0.257 0.000 1.244 52 L HN -0.154 nan 8.230 nan 0.000 0.447 53 P HA -0.005 nan 4.420 nan 0.000 0.267 53 P C 0.734 178.185 177.300 0.252 0.000 1.200 53 P CA -0.304 62.897 63.100 0.169 0.000 0.772 53 P CB 0.664 32.444 31.700 0.135 0.000 0.855 54 V N 2.934 122.963 119.914 0.192 0.000 2.515 54 V HA -0.252 3.868 4.120 -0.001 0.000 0.250 54 V C 2.158 178.496 176.094 0.407 0.000 1.058 54 V CA 2.010 64.436 62.300 0.210 0.000 1.064 54 V CB -1.242 30.653 31.823 0.120 0.000 0.675 54 V HN 0.703 nan 8.190 nan 0.000 0.461 55 K N 0.071 120.680 120.400 0.349 0.000 2.211 55 K HA -0.188 4.132 4.320 -0.001 0.000 0.204 55 K C 1.786 178.651 176.600 0.441 0.000 1.047 55 K CA 1.090 57.621 56.287 0.408 0.000 0.935 55 K CB -0.309 32.302 32.500 0.184 0.000 0.728 55 K HN 0.236 nan 8.250 nan 0.000 0.452 56 K N 0.546 121.158 120.400 0.353 0.000 2.442 56 K HA -0.028 4.292 4.320 -0.001 0.000 0.198 56 K C 1.061 177.765 176.600 0.173 0.000 1.042 56 K CA 0.783 57.207 56.287 0.228 0.000 0.958 56 K CB -0.165 32.427 32.500 0.154 0.000 0.766 56 K HN 0.282 nan 8.250 nan 0.000 0.474 57 F N -0.441 119.593 119.950 0.140 0.000 2.732 57 F HA 0.154 4.681 4.527 0.000 0.000 0.303 57 F C 0.288 176.023 175.800 -0.108 0.000 1.110 57 F CA -0.413 57.594 58.000 0.013 0.000 1.355 57 F CB 0.094 39.069 39.000 -0.042 0.000 1.081 57 F HN -0.197 nan 8.300 nan 0.000 0.565 58 F N 0.222 120.280 119.950 0.180 0.000 2.404 58 F HA 0.184 4.711 4.527 -0.001 0.000 0.345 58 F C 0.762 176.535 175.800 -0.044 0.000 1.110 58 F CA -1.043 57.029 58.000 0.121 0.000 1.130 58 F CB 0.464 39.606 39.000 0.237 0.000 1.129 58 F HN -0.240 nan 8.300 nan 0.000 0.500 59 N N 1.759 120.509 118.700 0.084 0.000 2.605 59 N HA -0.025 4.715 4.740 -0.001 0.000 0.282 59 N C 0.770 176.140 175.510 -0.234 0.000 1.206 59 N CA 0.019 53.045 53.050 -0.040 0.000 1.074 59 N CB 0.107 38.589 38.487 -0.008 0.000 1.434 59 N HN 0.634 nan 8.380 nan 0.000 0.506 60 T N -1.574 112.745 114.554 -0.392 0.000 3.215 60 T HA 0.022 4.372 4.350 -0.001 0.000 0.254 60 T C 1.033 175.550 174.700 -0.304 0.000 1.149 60 T CA 0.159 61.845 62.100 -0.690 0.000 1.042 60 T CB -0.087 68.469 68.868 -0.520 0.000 0.966 60 T HN 0.248 nan 8.240 nan 0.000 0.534 61 S N 0.526 116.128 115.700 -0.164 0.000 2.524 61 S HA 0.366 4.836 4.470 -0.001 0.000 0.215 61 S C 1.429 176.010 174.600 -0.032 0.000 0.986 61 S CA -0.412 57.746 58.200 -0.071 0.000 0.911 61 S CB 0.161 63.334 63.200 -0.045 0.000 0.805 61 S HN 0.754 nan 8.310 nan 0.000 0.501 62 G N 0.970 109.754 108.800 -0.027 0.000 2.594 62 G HA2 0.335 4.295 3.960 -0.001 0.000 0.243 62 G HA3 0.335 4.295 3.960 -0.001 0.000 0.243 62 G C 0.856 175.802 174.900 0.077 0.000 1.229 62 G CA -0.460 44.656 45.100 0.026 0.000 0.843 62 G HN 0.159 nan 8.290 nan 0.000 0.578 63 V N 1.533 121.477 119.914 0.051 0.000 2.649 63 V HA -0.096 4.023 4.120 -0.001 0.000 0.248 63 V C 2.778 178.918 176.094 0.078 0.000 1.054 63 V CA 0.887 63.221 62.300 0.057 0.000 1.073 63 V CB -0.361 31.478 31.823 0.028 0.000 0.699 63 V HN 0.486 nan 8.190 nan 0.000 0.463 64 V N -0.764 119.200 119.914 0.083 0.000 2.379 64 V HA -0.252 3.868 4.120 -0.001 0.000 0.245 64 V C 2.235 178.401 176.094 0.119 0.000 1.044 64 V CA 2.076 64.425 62.300 0.082 0.000 1.036 64 V CB -0.796 31.068 31.823 0.067 0.000 0.664 64 V HN 0.568 nan 8.190 nan 0.000 0.453 65 Y N 1.173 121.505 120.300 0.053 0.000 2.102 65 Y HA -0.338 4.212 4.550 0.000 0.000 0.280 65 Y C 2.712 178.626 175.900 0.023 0.000 1.178 65 Y CA 2.496 60.632 58.100 0.061 0.000 1.146 65 Y CB -0.133 38.376 38.460 0.080 0.000 0.968 65 Y HN 0.105 nan 8.280 nan 0.000 0.504 66 K N 0.357 120.885 120.400 0.212 0.000 1.985 66 K HA -0.272 4.048 4.320 -0.001 0.000 0.210 66 K C 2.095 178.708 176.600 0.022 0.000 1.047 66 K CA 2.135 58.495 56.287 0.122 0.000 0.932 66 K CB -0.312 32.253 32.500 0.108 0.000 0.716 66 K HN 0.672 nan 8.250 nan 0.000 0.439 67 E N 0.585 120.797 120.200 0.019 0.000 2.085 67 E HA -0.204 4.146 4.350 -0.001 0.000 0.194 67 E C 1.833 178.412 176.600 -0.034 0.000 0.994 67 E CA 1.218 57.616 56.400 -0.003 0.000 0.801 67 E CB -0.421 29.283 29.700 0.007 0.000 0.743 67 E HN 0.309 nan 8.360 nan 0.000 0.453 68 L N 0.679 121.866 121.223 -0.060 0.000 2.599 68 L HA 0.105 4.445 4.340 -0.001 0.000 0.230 68 L C 0.236 177.013 176.870 -0.154 0.000 1.141 68 L CA 0.102 54.886 54.840 -0.094 0.000 0.877 68 L CB -0.390 41.612 42.059 -0.094 0.000 1.009 68 L HN 0.102 nan 8.230 nan 0.000 0.447 69 K N 0.069 120.374 120.400 -0.158 0.000 3.077 69 K HA -0.212 4.108 4.320 -0.001 0.000 0.264 69 K C 0.958 177.391 176.600 -0.279 0.000 1.008 69 K CA 0.240 56.427 56.287 -0.166 0.000 0.740 69 K CB -1.724 30.717 32.500 -0.099 0.000 1.273 69 K HN 0.414 nan 8.250 nan 0.000 0.477 70 L N -0.607 120.288 121.223 -0.546 0.000 2.201 70 L HA -0.173 4.167 4.340 -0.001 0.000 0.212 70 L C 2.959 179.508 176.870 -0.535 0.000 1.105 70 L CA 1.502 55.901 54.840 -0.735 0.000 0.775 70 L CB -0.825 40.499 42.059 -1.224 0.000 0.913 70 L HN 0.618 nan 8.230 nan 0.000 0.440 71 S N 0.815 116.313 115.700 -0.335 0.000 2.393 71 S HA -0.348 4.122 4.470 -0.001 0.000 0.234 71 S C 2.251 176.820 174.600 -0.051 0.000 1.064 71 S CA 2.902 61.104 58.200 0.003 0.000 1.088 71 S CB -0.642 62.601 63.200 0.072 0.000 0.939 71 S HN 0.546 nan 8.310 nan 0.000 0.448 72 S N 0.187 115.833 115.700 -0.091 0.000 2.441 72 S HA 0.229 4.699 4.470 -0.001 0.000 0.224 72 S C 1.999 176.545 174.600 -0.091 0.000 1.043 72 S CA 1.062 59.221 58.200 -0.070 0.000 0.948 72 S CB -0.040 63.126 63.200 -0.057 0.000 0.810 72 S HN 0.552 nan 8.310 nan 0.000 0.504 73 K N 0.581 120.898 120.400 -0.138 0.000 2.296 73 K HA 0.280 4.599 4.320 -0.001 0.000 0.200 73 K C 1.613 178.130 176.600 -0.139 0.000 1.048 73 K CA 0.245 56.453 56.287 -0.132 0.000 0.966 73 K CB -0.153 32.259 32.500 -0.146 0.000 0.754 73 K HN 0.347 nan 8.250 nan 0.000 0.466 74 L N 0.824 121.938 121.223 -0.181 0.000 2.046 74 L HA -0.135 4.204 4.340 -0.001 0.000 0.208 74 L C -0.780 176.031 176.870 -0.098 0.000 1.077 74 L CA 1.283 56.008 54.840 -0.192 0.000 0.747 74 L CB -1.236 40.666 42.059 -0.261 0.000 0.896 74 L HN 0.094 nan 8.230 nan 0.000 0.432 75 P HA -0.146 nan 4.420 nan 0.000 0.210 75 P C 0.907 178.189 177.300 -0.031 0.000 1.185 75 P CA 1.552 64.632 63.100 -0.034 0.000 0.924 75 P CB -0.477 31.207 31.700 -0.026 0.000 0.786 79 E N 0.312 120.524 120.200 0.021 0.000 2.049 79 E HA -0.254 4.096 4.350 -0.001 0.000 0.198 79 E C 1.538 178.147 176.600 0.015 0.000 1.007 79 E CA 1.967 58.381 56.400 0.025 0.000 0.809 79 E CB -0.062 29.644 29.700 0.010 0.000 0.749 79 E HN 0.632 nan 8.360 nan 0.000 0.450 80 E N 0.691 120.892 120.200 0.003 0.000 2.065 80 E HA -0.251 4.098 4.350 -0.001 0.000 0.201 80 E C 2.004 178.608 176.600 0.007 0.000 1.016 80 E CA 1.746 58.143 56.400 -0.005 0.000 0.818 80 E CB -0.367 29.328 29.700 -0.008 0.000 0.749 80 E HN 0.480 nan 8.360 nan 0.000 0.453 81 E N 0.624 120.834 120.200 0.016 0.000 2.051 81 E HA -0.202 4.147 4.350 -0.001 0.000 0.192 81 E C 2.312 178.950 176.600 0.062 0.000 0.991 81 E CA 1.015 57.430 56.400 0.026 0.000 0.799 81 E CB -0.201 29.509 29.700 0.015 0.000 0.748 81 E HN 0.314 nan 8.360 nan 0.000 0.449 82 Q N 0.458 120.312 119.800 0.090 0.000 2.112 82 Q HA -0.189 4.150 4.340 -0.001 0.000 0.206 82 Q C 2.279 178.393 176.000 0.189 0.000 0.987 82 Q CA 1.376 57.303 55.803 0.206 0.000 0.858 82 Q CB -0.169 28.707 28.738 0.231 0.000 0.905 82 Q HN 0.359 nan 8.270 nan 0.000 0.420 83 I N 0.238 120.849 120.570 0.067 0.000 2.202 83 I HA -0.254 3.915 4.170 -0.001 0.000 0.242 83 I C 2.434 178.541 176.117 -0.017 0.000 1.091 83 I CA 0.811 62.102 61.300 -0.015 0.000 1.368 83 I CB -0.492 37.468 38.000 -0.066 0.000 1.058 83 I HN 0.174 nan 8.210 nan 0.000 0.410 84 A N 0.940 123.760 122.820 0.000 0.000 1.917 84 A HA -0.256 4.064 4.320 -0.001 0.000 0.219 84 A C 2.280 179.874 177.584 0.018 0.000 1.182 84 A CA 1.877 53.913 52.037 -0.002 0.000 0.633 84 A CB -0.871 18.129 19.000 0.001 0.000 0.819 84 A HN 0.402 nan 8.150 nan 0.000 0.448 85 L N -0.391 120.869 121.223 0.062 0.000 1.994 85 L HA -0.094 4.246 4.340 -0.001 0.000 0.208 85 L C 2.339 179.255 176.870 0.076 0.000 1.071 85 L CA 1.738 56.636 54.840 0.096 0.000 0.745 85 L CB -0.546 41.625 42.059 0.186 0.000 0.892 85 L HN 0.411 nan 8.230 nan 0.000 0.431 86 L N -0.287 120.962 121.223 0.042 0.000 2.051 86 L HA -0.287 4.052 4.340 -0.001 0.000 0.214 86 L C 2.483 179.317 176.870 -0.059 0.000 1.076 86 L CA 1.508 56.287 54.840 -0.102 0.000 0.758 86 L CB -0.772 41.150 42.059 -0.228 0.000 0.890 86 L HN 0.467 nan 8.230 nan 0.000 0.433 87 A N -0.815 121.977 122.820 -0.046 0.000 2.209 87 A HA -0.120 4.199 4.320 -0.001 0.000 0.212 87 A C 2.204 179.776 177.584 -0.021 0.000 1.158 87 A CA 1.497 53.507 52.037 -0.045 0.000 0.742 87 A CB -0.654 18.309 19.000 -0.063 0.000 0.790 87 A HN 0.570 nan 8.150 nan 0.000 0.472 88 T N -3.003 111.549 114.554 -0.004 0.000 3.043 88 T HA 0.068 4.417 4.350 -0.001 0.000 0.263 88 T C 0.545 175.251 174.700 0.011 0.000 1.094 88 T CA 0.791 62.895 62.100 0.006 0.000 1.127 88 T CB -0.122 68.755 68.868 0.016 0.000 0.905 88 T HN 0.325 nan 8.240 nan 0.000 0.490 89 N N -0.127 118.581 118.700 0.012 0.000 2.578 89 N HA 0.367 5.106 4.740 -0.001 0.000 0.282 89 N C 0.751 176.266 175.510 0.007 0.000 1.119 89 N CA -0.023 53.036 53.050 0.015 0.000 0.948 89 N CB 1.433 39.936 38.487 0.026 0.000 1.546 89 N HN 0.089 nan 8.380 nan 0.000 0.525 90 G N 2.016 110.819 108.800 0.005 0.000 2.471 90 G HA2 -0.188 3.772 3.960 -0.001 0.000 0.219 90 G HA3 -0.188 3.772 3.960 -0.001 0.000 0.219 90 G C 1.049 175.936 174.900 -0.022 0.000 1.125 90 G CA 0.657 45.759 45.100 0.004 0.000 0.775 90 G HN 0.613 nan 8.290 nan 0.000 0.548 91 K N -0.185 120.193 120.400 -0.038 0.000 2.209 91 K HA 0.117 4.437 4.320 -0.001 0.000 0.204 91 K C 2.179 178.775 176.600 -0.007 0.000 1.048 91 K CA 0.392 56.636 56.287 -0.072 0.000 0.940 91 K CB -0.170 32.284 32.500 -0.076 0.000 0.729 91 K HN 0.277 nan 8.250 nan 0.000 0.451 92 L N 1.095 122.341 121.223 0.038 0.000 2.376 92 L HA -0.037 4.303 4.340 -0.001 0.000 0.219 92 L C 0.332 177.195 176.870 -0.013 0.000 1.133 92 L CA 0.159 55.062 54.840 0.106 0.000 0.816 92 L CB 0.122 42.265 42.059 0.141 0.000 0.933 92 L HN -0.084 nan 8.230 nan 0.000 0.449 93 V N 0.523 120.407 119.914 -0.049 0.000 2.498 93 V HA 0.091 4.211 4.120 -0.001 0.000 0.279 93 V C 0.431 176.509 176.094 -0.026 0.000 1.048 93 V CA -0.926 61.338 62.300 -0.060 0.000 0.967 93 V CB 1.200 33.030 31.823 0.011 0.000 0.988 93 V HN 0.100 nan 8.190 nan 0.000 0.473 94 K N 5.396 125.776 120.400 -0.033 0.000 2.561 94 K HA 0.048 4.368 4.320 -0.001 0.000 0.280 94 K C 0.186 176.762 176.600 -0.041 0.000 0.975 94 K CA 0.447 56.704 56.287 -0.049 0.000 1.024 94 K CB 0.307 32.743 32.500 -0.105 0.000 0.883 94 K HN 0.854 nan 8.250 nan 0.000 0.496 95 R N 4.071 124.558 120.500 -0.022 0.000 2.698 95 R HA 0.540 4.880 4.340 -0.001 0.000 0.275 95 R C -2.993 173.328 176.300 0.035 0.000 1.001 95 R CA -2.096 54.002 56.100 -0.003 0.000 0.896 95 R CB 0.943 31.246 30.300 0.005 0.000 1.218 95 R HN 0.454 nan 8.270 nan 0.000 0.462 96 P HA 0.376 nan 4.420 nan 0.000 0.276 96 P C -0.588 176.775 177.300 0.106 0.000 1.261 96 P CA -0.600 62.533 63.100 0.055 0.000 0.800 96 P CB 1.015 32.827 31.700 0.186 0.000 1.066 97 L N 0.018 121.246 121.223 0.007 0.000 2.362 97 L HA 0.566 4.905 4.340 -0.001 0.000 0.271 97 L C -0.408 176.421 176.870 -0.070 0.000 1.002 97 L CA -1.219 53.594 54.840 -0.046 0.000 0.818 97 L CB 2.290 44.281 42.059 -0.113 0.000 1.298 97 L HN 0.065 nan 8.230 nan 0.000 0.420 98 V N 2.896 122.700 119.914 -0.184 0.000 2.540 98 V HA 0.502 4.621 4.120 -0.001 0.000 0.302 98 V C -0.356 175.524 176.094 -0.357 0.000 1.035 98 V CA -0.647 61.492 62.300 -0.268 0.000 0.873 98 V CB 2.455 33.973 31.823 -0.508 0.000 0.992 98 V HN 0.422 nan 8.190 nan 0.000 0.428 99 V N 4.112 123.783 119.914 -0.404 0.000 2.487 99 V HA 0.752 4.871 4.120 -0.001 0.000 0.298 99 V C 0.205 176.069 176.094 -0.383 0.000 1.028 99 V CA -0.232 61.762 62.300 -0.510 0.000 0.860 99 V CB 1.975 33.286 31.823 -0.853 0.000 0.991 99 V HN 1.079 nan 8.190 nan 0.000 0.427 100 T N -0.190 114.093 114.554 -0.452 0.000 2.864 100 T HA 0.438 4.787 4.350 -0.001 0.000 0.289 100 T C 0.762 175.251 174.700 -0.352 0.000 1.082 100 T CA -0.502 61.329 62.100 -0.447 0.000 1.009 100 T CB 2.105 70.525 68.868 -0.746 0.000 1.234 100 T HN 0.515 nan 8.240 nan 0.000 0.526 101 E N -0.132 119.916 120.200 -0.252 0.000 2.085 101 E HA -0.151 4.198 4.350 -0.001 0.000 0.194 101 E C 2.055 178.582 176.600 -0.121 0.000 0.994 101 E CA 1.118 57.438 56.400 -0.132 0.000 0.801 101 E CB 0.061 29.711 29.700 -0.083 0.000 0.743 101 E HN 0.492 nan 8.360 nan 0.000 0.453 102 R N -1.151 119.228 120.500 -0.203 0.000 2.189 102 R HA 0.084 4.423 4.340 -0.001 0.000 0.203 102 R C 0.028 176.372 176.300 0.073 0.000 1.012 102 R CA 0.379 56.465 56.100 -0.024 0.000 1.015 102 R CB 0.431 30.806 30.300 0.124 0.000 0.938 102 R HN 0.024 nan 8.270 nan 0.000 0.472 103 F N -3.085 116.849 119.950 -0.026 0.000 2.645 103 F HA 0.593 5.120 4.527 -0.000 0.000 0.310 103 F C -1.072 174.678 175.800 -0.083 0.000 1.102 103 F CA -1.556 56.421 58.000 -0.040 0.000 0.952 103 F CB 1.105 40.072 39.000 -0.055 0.000 1.326 103 F HN -0.462 nan 8.300 nan 0.000 0.456 104 V N 3.009 123.011 119.914 0.147 0.000 2.487 104 V HA 0.532 4.651 4.120 -0.001 0.000 0.298 104 V C -0.452 175.669 176.094 0.045 0.000 1.028 104 V CA -0.722 61.590 62.300 0.019 0.000 0.860 104 V CB 1.713 33.575 31.823 0.065 0.000 0.991 104 V HN 0.723 nan 8.190 nan 0.000 0.427 105 L N 5.053 126.225 121.223 -0.086 0.000 2.322 105 L HA 0.742 5.082 4.340 -0.001 0.000 0.279 105 L C -0.651 176.163 176.870 -0.095 0.000 1.036 105 L CA -0.867 53.896 54.840 -0.129 0.000 0.807 105 L CB 1.855 43.666 42.059 -0.415 0.000 1.226 105 L HN 0.322 nan 8.230 nan 0.000 0.433 106 V N 1.809 121.684 119.914 -0.064 0.000 2.444 106 V HA 0.804 4.924 4.120 -0.001 0.000 0.294 106 V C 0.576 176.681 176.094 0.018 0.000 1.022 106 V CA -0.238 61.969 62.300 -0.154 0.000 0.850 106 V CB 0.859 32.401 31.823 -0.468 0.000 0.992 106 V HN 1.046 nan 8.190 nan 0.000 0.426 107 G N 3.934 112.787 108.800 0.088 0.000 2.804 107 G HA2 -0.184 3.776 3.960 -0.001 0.000 0.230 107 G HA3 -0.184 3.776 3.960 -0.001 0.000 0.230 107 G C -0.838 174.242 174.900 0.299 0.000 1.386 107 G CA -0.071 45.112 45.100 0.138 0.000 0.875 107 G HN 1.165 nan 8.290 nan 0.000 0.557 108 F N 1.931 121.808 119.950 -0.121 0.000 2.308 108 F HA 0.665 5.191 4.527 -0.002 0.000 0.370 108 F C -0.015 175.488 175.800 -0.494 0.000 1.100 108 F CA -1.415 56.266 58.000 -0.533 0.000 1.108 108 F CB 0.887 39.511 39.000 -0.626 0.000 1.293 108 F HN 0.217 nan 8.300 nan 0.000 0.478 109 K N 7.945 127.799 120.400 -0.911 0.000 2.527 109 K HA 0.313 4.632 4.320 -0.001 0.000 0.240 109 K C -2.306 173.781 176.600 -0.856 0.000 0.989 109 K CA -1.977 53.869 56.287 -0.734 0.000 0.985 109 K CB 1.315 33.659 32.500 -0.261 0.000 1.221 109 K HN 0.249 nan 8.250 nan 0.000 0.458 110 P HA -0.264 nan 4.420 nan 0.000 0.217 110 P C 1.465 178.520 177.300 -0.408 0.000 1.151 110 P CA 2.024 64.550 63.100 -0.956 0.000 0.849 110 P CB 0.388 31.686 31.700 -0.670 0.000 0.787 111 E N 0.482 120.509 120.200 -0.288 0.000 2.118 111 E HA -0.272 4.078 4.350 -0.001 0.000 0.195 111 E C 1.834 178.374 176.600 -0.101 0.000 0.992 111 E CA 1.725 58.040 56.400 -0.141 0.000 0.804 111 E CB -1.441 28.183 29.700 -0.126 0.000 0.741 111 E HN 0.498 nan 8.360 nan 0.000 0.458 112 E N -1.704 118.439 120.200 -0.096 0.000 2.190 112 E HA -0.018 4.331 4.350 -0.001 0.000 0.191 112 E C 1.847 178.429 176.600 -0.029 0.000 0.978 112 E CA 0.357 56.727 56.400 -0.050 0.000 0.839 112 E CB -0.056 29.637 29.700 -0.012 0.000 0.787 112 E HN 0.711 nan 8.360 nan 0.000 0.473 113 W N 2.134 123.200 121.300 -0.390 0.000 2.611 113 W HA -0.043 4.618 4.660 0.002 0.000 0.251 113 W C 1.729 178.143 176.519 -0.176 0.000 1.265 113 W CA 0.338 57.423 57.345 -0.433 0.000 1.295 113 W CB 0.010 28.905 29.460 -0.941 0.000 1.129 113 W HN 0.053 nan 8.180 nan 0.000 0.630 114 E N 0.475 120.748 120.200 0.121 0.000 2.265 114 E HA -0.177 4.172 4.350 -0.001 0.000 0.196 114 E C 1.564 178.234 176.600 0.115 0.000 0.996 114 E CA 0.998 57.546 56.400 0.248 0.000 0.832 114 E CB -0.255 29.545 29.700 0.167 0.000 0.756 114 E HN 0.410 nan 8.360 nan 0.000 0.491 115 K N 0.494 120.853 120.400 -0.067 0.000 2.280 115 K HA -0.072 4.247 4.320 -0.001 0.000 0.202 115 K C 1.993 178.583 176.600 -0.016 0.000 1.047 115 K CA 0.619 56.773 56.287 -0.223 0.000 0.942 115 K CB -0.118 31.936 32.500 -0.743 0.000 0.739 115 K HN 0.102 nan 8.250 nan 0.000 0.457 116 L N 0.587 121.908 121.223 0.164 0.000 2.552 116 L HA -0.046 4.293 4.340 -0.001 0.000 0.227 116 L C 0.756 177.769 176.870 0.240 0.000 1.146 116 L CA 0.628 55.657 54.840 0.316 0.000 0.858 116 L CB -0.174 42.085 42.059 0.334 0.000 0.969 116 L HN 0.070 nan 8.230 nan 0.000 0.451 117 K N 0.000 120.524 120.400 0.206 0.000 2.780 117 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 117 K CA 0.000 56.372 56.287 0.141 0.000 0.838 117 K CB 0.000 32.585 32.500 0.141 0.000 1.064 117 K HN 0.000 nan 8.250 nan 0.000 0.543