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 1i0x_1_B DATA FIRST_RESID 1 DATA SEQUENCE AcDYTcGSNc YSSSDVSTAQ AAGYKLHEDG ETVGSNSYPH KYNNYEGFDF DATA SEQUENCE SVSSPYYEWP ILSSGDVYSG GSPGADRVVF NENNQLAGVI THTGASGNNF DATA SEQUENCE VEcT 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 0.000 177.587 177.584 0.004 0.000 1.274 1 A CA 0.000 52.036 52.037 -0.001 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 c N 1.713 120.306 118.600 -0.012 0.000 2.298 2 c HA 0.346 4.916 4.570 0.000 0.000 0.451 2 c C 0.828 174.894 174.090 -0.041 0.000 1.028 2 c CA -0.316 56.008 56.329 -0.008 0.000 1.324 2 c CB -2.116 40.381 42.510 -0.021 0.000 1.534 2 c HN 0.627 nan 8.230 nan 0.000 0.528 3 D N 0.720 121.096 120.400 -0.040 0.000 2.234 3 D HA -0.002 4.638 4.640 0.000 0.000 0.205 3 D C -0.237 175.774 176.300 -0.482 0.000 0.962 3 D CA 1.389 55.253 54.000 -0.226 0.000 0.855 3 D CB 0.303 41.003 40.800 -0.167 0.000 0.951 3 D HN 0.558 nan 8.370 nan 0.000 0.500 4 Y N -0.461 119.875 120.300 0.061 0.000 2.386 4 Y HA 0.281 4.831 4.550 0.000 0.000 0.334 4 Y C -0.280 175.674 175.900 0.089 0.000 1.002 4 Y CA -0.753 57.393 58.100 0.076 0.000 1.068 4 Y CB 2.241 40.765 38.460 0.106 0.000 1.203 4 Y HN -0.420 nan 8.280 nan 0.000 0.443 5 T N 2.924 117.586 114.554 0.182 0.000 2.809 5 T HA 0.337 4.687 4.350 0.000 0.000 0.296 5 T C -0.888 173.883 174.700 0.119 0.000 1.015 5 T CA -0.396 61.765 62.100 0.101 0.000 0.954 5 T CB -0.102 68.789 68.868 0.039 0.000 0.950 5 T HN 0.633 nan 8.240 nan 0.000 0.450 6 c N 4.199 122.875 118.600 0.128 0.000 2.206 6 c HA 0.757 5.327 4.570 0.000 0.000 0.324 6 c C 1.659 175.793 174.090 0.074 0.000 1.120 6 c CA -0.137 56.270 56.329 0.129 0.000 1.546 6 c CB -1.031 41.614 42.510 0.225 0.000 2.023 6 c HN 1.269 nan 8.230 nan 0.000 0.448 7 G N 3.918 112.754 108.800 0.060 0.000 2.574 7 G HA2 -0.316 3.644 3.960 0.000 0.000 0.301 7 G HA3 -0.316 3.644 3.960 0.000 0.000 0.301 7 G C 1.028 175.937 174.900 0.016 0.000 1.166 7 G CA 0.761 45.886 45.100 0.042 0.000 0.971 7 G HN 1.276 nan 8.290 nan 0.000 0.542 8 S N 0.739 116.439 115.700 -0.001 0.000 2.557 8 S HA 0.331 4.801 4.470 0.000 0.000 0.223 8 S C 0.461 175.023 174.600 -0.064 0.000 0.969 8 S CA 0.493 58.679 58.200 -0.023 0.000 0.927 8 S CB 0.158 63.348 63.200 -0.017 0.000 0.806 8 S HN 0.606 nan 8.310 nan 0.000 0.489 9 N N 1.589 120.234 118.700 -0.091 0.000 2.479 9 N HA 0.345 5.085 4.740 0.000 0.000 0.285 9 N C -1.251 174.075 175.510 -0.307 0.000 1.075 9 N CA -0.338 52.568 53.050 -0.239 0.000 0.967 9 N CB 1.467 39.774 38.487 -0.300 0.000 1.137 9 N HN 0.328 nan 8.380 nan 0.000 0.472 10 c N 4.123 122.494 118.600 -0.381 0.000 2.322 10 c HA 0.592 5.162 4.570 0.000 0.000 0.324 10 c C -1.147 172.730 174.090 -0.356 0.000 1.284 10 c CA -0.551 55.629 56.329 -0.248 0.000 1.606 10 c CB -1.404 41.029 42.510 -0.127 0.000 2.251 10 c HN 0.589 nan 8.230 nan 0.000 0.502 11 Y N 3.367 123.712 120.300 0.075 0.000 2.485 11 Y HA 0.571 5.121 4.550 0.000 0.000 0.345 11 Y C 0.743 176.716 175.900 0.121 0.000 0.998 11 Y CA -0.365 57.789 58.100 0.090 0.000 1.059 11 Y CB 1.939 40.456 38.460 0.096 0.000 1.234 11 Y HN 0.760 nan 8.280 nan 0.000 0.461 12 S N -0.411 115.451 115.700 0.270 0.000 2.687 12 S HA 0.304 4.774 4.470 0.000 0.000 0.283 12 S C 0.787 175.516 174.600 0.215 0.000 1.170 12 S CA -0.461 57.846 58.200 0.179 0.000 1.008 12 S CB 1.527 64.792 63.200 0.108 0.000 1.026 12 S HN 0.612 nan 8.310 nan 0.000 0.541 13 S N 1.221 117.021 115.700 0.166 0.000 2.400 13 S HA -0.088 4.382 4.470 0.000 0.000 0.232 13 S C 2.015 176.675 174.600 0.101 0.000 1.025 13 S CA 1.474 59.779 58.200 0.174 0.000 0.993 13 S CB -0.621 62.644 63.200 0.108 0.000 0.808 13 S HN 0.722 nan 8.310 nan 0.000 0.478 14 S N 1.489 117.236 115.700 0.078 0.000 2.368 14 S HA -0.100 4.371 4.470 0.000 0.000 0.224 14 S C 1.542 176.173 174.600 0.051 0.000 1.029 14 S CA 1.017 59.248 58.200 0.051 0.000 0.988 14 S CB -0.393 62.834 63.200 0.045 0.000 0.838 14 S HN 0.492 nan 8.310 nan 0.000 0.462 15 D N 1.195 121.646 120.400 0.086 0.000 2.123 15 D HA -0.076 4.564 4.640 0.000 0.000 0.196 15 D C 2.063 178.360 176.300 -0.005 0.000 0.992 15 D CA 0.862 54.914 54.000 0.085 0.000 0.833 15 D CB -0.523 40.405 40.800 0.213 0.000 0.954 15 D HN 0.208 nan 8.370 nan 0.000 0.455 16 V N 1.555 121.446 119.914 -0.037 0.000 2.307 16 V HA -0.235 3.885 4.120 0.000 0.000 0.245 16 V C 2.675 178.713 176.094 -0.093 0.000 1.045 16 V CA 2.077 64.290 62.300 -0.146 0.000 1.024 16 V CB -0.696 30.998 31.823 -0.215 0.000 0.651 16 V HN 0.266 nan 8.190 nan 0.000 0.449 17 S N -0.775 114.895 115.700 -0.049 0.000 2.402 17 S HA -0.206 4.264 4.470 0.000 0.000 0.229 17 S C 1.901 176.468 174.600 -0.055 0.000 1.021 17 S CA 1.835 59.999 58.200 -0.060 0.000 0.974 17 S CB -0.736 62.441 63.200 -0.039 0.000 0.800 17 S HN 0.575 nan 8.310 nan 0.000 0.484 18 T N 2.559 117.101 114.554 -0.021 0.000 2.777 18 T HA 0.164 4.514 4.350 0.000 0.000 0.266 18 T C 2.256 176.969 174.700 0.021 0.000 1.040 18 T CA 1.267 63.367 62.100 -0.001 0.000 1.141 18 T CB -0.740 68.143 68.868 0.026 0.000 0.868 18 T HN 0.610 nan 8.240 nan 0.000 0.444 19 A N 1.207 124.058 122.820 0.051 0.000 1.902 19 A HA -0.157 4.163 4.320 0.000 0.000 0.217 19 A C 2.272 179.928 177.584 0.121 0.000 1.181 19 A CA 1.805 53.955 52.037 0.187 0.000 0.623 19 A CB -0.779 18.302 19.000 0.135 0.000 0.818 19 A HN 0.537 nan 8.150 nan 0.000 0.443 20 Q N -0.568 119.222 119.800 -0.017 0.000 2.096 20 Q HA -0.181 4.159 4.340 0.000 0.000 0.204 20 Q C 2.199 177.981 176.000 -0.363 0.000 0.982 20 Q CA 1.702 57.406 55.803 -0.165 0.000 0.850 20 Q CB -0.341 28.297 28.738 -0.168 0.000 0.901 20 Q HN 0.625 nan 8.270 nan 0.000 0.422 21 A N 0.532 123.210 122.820 -0.236 0.000 1.933 21 A HA -0.119 4.201 4.320 0.000 0.000 0.218 21 A C 2.232 179.662 177.584 -0.257 0.000 1.175 21 A CA 1.648 53.555 52.037 -0.215 0.000 0.628 21 A CB -0.856 18.071 19.000 -0.122 0.000 0.814 21 A HN 0.551 nan 8.150 nan 0.000 0.444 22 A N -0.506 122.161 122.820 -0.256 0.000 1.898 22 A HA 0.157 4.477 4.320 0.000 0.000 0.216 22 A C 2.409 179.527 177.584 -0.777 0.000 1.181 22 A CA 1.857 53.706 52.037 -0.315 0.000 0.620 22 A CB -1.346 17.632 19.000 -0.036 0.000 0.819 22 A HN 0.700 nan 8.150 nan 0.000 0.442 23 G N -1.889 106.117 108.800 -1.323 0.000 2.418 23 G HA2 -0.256 3.705 3.960 0.000 0.000 0.217 23 G HA3 -0.256 3.705 3.960 0.000 0.000 0.217 23 G C 1.556 176.049 174.900 -0.678 0.000 1.158 23 G CA 1.231 45.375 45.100 -1.593 0.000 0.771 23 G HN 0.520 nan 8.290 nan 0.000 0.545 24 Y N 1.681 121.402 120.300 -0.965 0.000 2.224 24 Y HA -0.093 4.457 4.550 0.000 0.000 0.289 24 Y C 2.719 178.402 175.900 -0.360 0.000 1.146 24 Y CA 1.892 59.520 58.100 -0.787 0.000 1.182 24 Y CB -0.173 37.790 38.460 -0.829 0.000 0.983 24 Y HN 0.202 nan 8.280 nan 0.000 0.524 25 K N 0.468 120.653 120.400 -0.357 0.000 2.032 25 K HA -0.161 4.159 4.320 0.000 0.000 0.209 25 K C 1.996 178.420 176.600 -0.294 0.000 1.048 25 K CA 2.039 58.143 56.287 -0.306 0.000 0.927 25 K CB -0.813 31.559 32.500 -0.213 0.000 0.712 25 K HN 0.448 nan 8.250 nan 0.000 0.441 26 L N -0.181 120.873 121.223 -0.282 0.000 2.046 26 L HA -0.194 4.146 4.340 0.000 0.000 0.208 26 L C 2.572 179.352 176.870 -0.149 0.000 1.077 26 L CA 1.746 56.480 54.840 -0.177 0.000 0.747 26 L CB -0.630 41.343 42.059 -0.145 0.000 0.896 26 L HN 0.442 nan 8.230 nan 0.000 0.432 27 H N 0.154 119.071 119.070 -0.256 0.000 2.353 27 H HA -0.170 4.387 4.556 0.000 0.000 0.300 27 H C 2.155 177.284 175.328 -0.333 0.000 1.090 27 H CA 1.713 57.602 56.048 -0.266 0.000 1.327 27 H CB 0.155 29.759 29.762 -0.264 0.000 1.383 27 H HN 0.172 nan 8.280 nan 0.000 0.508 28 E N 0.199 120.040 120.200 -0.598 0.000 2.110 28 E HA -0.126 4.225 4.350 0.000 0.000 0.193 28 E C 1.347 177.723 176.600 -0.373 0.000 0.988 28 E CA 1.153 57.209 56.400 -0.575 0.000 0.804 28 E CB -0.099 29.267 29.700 -0.557 0.000 0.745 28 E HN 0.669 nan 8.360 nan 0.000 0.458 29 D N -0.505 119.725 120.400 -0.283 0.000 2.355 29 D HA 0.048 4.688 4.640 0.000 0.000 0.218 29 D C 0.983 177.190 176.300 -0.154 0.000 1.004 29 D CA 0.817 54.706 54.000 -0.184 0.000 0.880 29 D CB 0.229 40.948 40.800 -0.135 0.000 0.911 29 D HN 0.264 nan 8.370 nan 0.000 0.528 30 G N 1.029 109.712 108.800 -0.194 0.000 2.221 30 G HA2 -0.263 3.697 3.960 0.000 0.000 0.265 30 G HA3 -0.263 3.697 3.960 0.000 0.000 0.265 30 G C 0.072 174.943 174.900 -0.047 0.000 1.041 30 G CA 0.388 45.410 45.100 -0.129 0.000 0.807 30 G HN 0.268 nan 8.290 nan 0.000 0.502 31 E N -1.188 118.995 120.200 -0.028 0.000 2.281 31 E HA 0.886 5.236 4.350 0.000 0.000 0.262 31 E C 0.335 176.992 176.600 0.094 0.000 0.933 31 E CA -0.173 56.243 56.400 0.026 0.000 0.809 31 E CB 2.414 32.121 29.700 0.012 0.000 1.242 31 E HN 1.219 nan 8.360 nan 0.000 0.418 32 T N -2.866 111.768 114.554 0.133 0.000 2.883 32 T HA 0.766 5.116 4.350 0.000 0.000 0.301 32 T C -0.415 174.422 174.700 0.227 0.000 1.158 32 T CA -0.593 61.643 62.100 0.226 0.000 1.007 32 T CB 1.223 70.219 68.868 0.215 0.000 1.186 32 T HN 0.838 nan 8.240 nan 0.000 0.499 33 V N -2.218 117.896 119.914 0.334 0.000 3.078 33 V HA 1.015 5.135 4.120 0.000 0.000 0.311 33 V C 0.349 176.643 176.094 0.334 0.000 1.138 33 V CA -0.079 62.377 62.300 0.260 0.000 1.007 33 V CB 0.790 32.737 31.823 0.207 0.000 1.045 33 V HN 2.332 nan 8.190 nan 0.000 0.432 34 G N 1.187 110.116 108.800 0.216 0.000 2.730 34 G HA2 -0.011 3.949 3.960 0.000 0.000 0.686 34 G HA3 -0.011 3.949 3.960 0.000 0.000 0.686 34 G C 0.503 175.525 174.900 0.203 0.000 1.343 34 G CA 0.484 45.761 45.100 0.294 0.000 0.826 34 G HN 1.928 nan 8.290 nan 0.000 0.582 35 S N -0.332 115.479 115.700 0.184 0.000 2.383 35 S HA -0.102 4.368 4.470 0.000 0.000 0.229 35 S C 1.682 176.307 174.600 0.043 0.000 1.030 35 S CA 1.985 60.248 58.200 0.104 0.000 1.002 35 S CB -0.301 62.961 63.200 0.104 0.000 0.829 35 S HN 0.608 nan 8.310 nan 0.000 0.467 36 N N 0.805 119.501 118.700 -0.005 0.000 2.322 36 N HA 0.097 4.837 4.740 0.000 0.000 0.216 36 N C -0.459 174.840 175.510 -0.352 0.000 1.144 36 N CA 0.124 53.042 53.050 -0.219 0.000 0.830 36 N CB 0.215 38.515 38.487 -0.311 0.000 1.034 36 N HN 0.287 nan 8.380 nan 0.000 0.484 37 S N 0.815 116.451 115.700 -0.107 0.000 3.436 37 S HA -0.227 4.243 4.470 0.000 0.000 0.393 37 S C -0.736 173.934 174.600 0.117 0.000 0.914 37 S CA 0.229 58.449 58.200 0.034 0.000 1.317 37 S CB -1.301 61.916 63.200 0.029 0.000 0.920 37 S HN 0.295 nan 8.310 nan 0.000 0.564 38 Y N 2.804 123.349 120.300 0.408 0.000 2.334 38 Y HA 0.547 5.097 4.550 0.000 0.000 0.328 38 Y C -1.437 174.836 175.900 0.622 0.000 1.130 38 Y CA -2.048 56.333 58.100 0.467 0.000 1.163 38 Y CB 0.887 39.537 38.460 0.318 0.000 1.207 38 Y HN 0.249 nan 8.280 nan 0.000 0.471 39 P HA 0.224 nan 4.420 nan 0.000 0.279 39 P C -1.250 176.332 177.300 0.471 0.000 1.252 39 P CA -0.091 63.402 63.100 0.654 0.000 0.811 39 P CB 1.668 33.686 31.700 0.530 0.000 1.035 40 H N -2.466 116.859 119.070 0.425 0.000 3.008 40 H HA 0.447 5.003 4.556 0.000 0.000 0.354 40 H C -0.809 174.711 175.328 0.319 0.000 1.252 40 H CA -1.179 55.069 56.048 0.333 0.000 1.117 40 H CB 0.388 30.259 29.762 0.181 0.000 1.857 40 H HN 0.139 nan 8.280 nan 0.000 0.547 41 K N 1.075 121.761 120.400 0.477 0.000 2.511 41 K HA 0.050 4.370 4.320 0.000 0.000 0.280 41 K C -1.294 175.421 176.600 0.191 0.000 1.008 41 K CA 0.057 56.410 56.287 0.110 0.000 1.050 41 K CB -0.749 31.767 32.500 0.026 0.000 0.889 41 K HN 0.639 nan 8.250 nan 0.000 0.484 42 Y N 4.049 124.271 120.300 -0.131 0.000 2.334 42 Y HA 0.345 4.895 4.550 0.000 0.000 0.336 42 Y C 0.912 176.748 175.900 -0.108 0.000 0.960 42 Y CA -0.863 57.181 58.100 -0.093 0.000 1.164 42 Y CB 1.038 39.409 38.460 -0.149 0.000 1.155 42 Y HN 0.789 nan 8.280 nan 0.000 0.478 43 N N 3.822 122.084 118.700 -0.730 0.000 2.494 43 N HA -0.130 4.610 4.740 0.000 0.000 0.182 43 N C 0.018 175.129 175.510 -0.664 0.000 1.076 43 N CA 0.762 53.410 53.050 -0.669 0.000 0.908 43 N CB -0.184 37.778 38.487 -0.876 0.000 0.967 43 N HN 0.774 nan 8.380 nan 0.000 0.449 44 N N 0.094 118.111 118.700 -1.139 0.000 2.727 44 N HA -0.216 4.524 4.740 0.000 0.000 0.251 44 N C -0.085 175.217 175.510 -0.347 0.000 1.040 44 N CA 0.140 52.838 53.050 -0.586 0.000 0.712 44 N CB -1.557 36.929 38.487 -0.001 0.000 0.912 44 N HN 0.188 nan 8.380 nan 0.000 0.545 45 Y N -0.056 120.068 120.300 -0.294 0.000 2.274 45 Y HA -0.072 4.478 4.550 0.000 0.000 0.290 45 Y C 2.020 177.790 175.900 -0.217 0.000 1.145 45 Y CA 1.328 59.320 58.100 -0.181 0.000 1.203 45 Y CB -0.192 38.202 38.460 -0.110 0.000 0.984 45 Y HN 0.329 nan 8.280 nan 0.000 0.533 46 E N -0.466 119.627 120.200 -0.179 0.000 2.333 46 E HA 0.027 4.378 4.350 0.000 0.000 0.198 46 E C 1.774 178.033 176.600 -0.569 0.000 1.007 46 E CA 0.882 57.004 56.400 -0.464 0.000 0.845 46 E CB -0.510 28.605 29.700 -0.976 0.000 0.766 46 E HN 0.426 nan 8.360 nan 0.000 0.507 47 G N 0.452 108.992 108.800 -0.433 0.000 2.272 47 G HA2 -0.287 3.673 3.960 0.000 0.000 0.280 47 G HA3 -0.287 3.673 3.960 0.000 0.000 0.280 47 G C -0.287 174.407 174.900 -0.344 0.000 1.067 47 G CA -0.138 44.781 45.100 -0.301 0.000 0.902 47 G HN 0.110 nan 8.290 nan 0.000 0.500 48 F N 0.365 120.092 119.950 -0.371 0.000 2.506 48 F HA 0.283 4.811 4.527 0.000 0.000 0.351 48 F C 1.059 176.469 175.800 -0.651 0.000 1.136 48 F CA -1.002 56.644 58.000 -0.590 0.000 1.298 48 F CB 0.584 38.962 39.000 -1.036 0.000 1.145 48 F HN 0.046 nan 8.300 nan 0.000 0.593 49 D N 3.288 123.574 120.400 -0.190 0.000 2.558 49 D HA 0.085 4.725 4.640 0.000 0.000 0.221 49 D C -0.313 175.976 176.300 -0.017 0.000 1.143 49 D CA 0.095 54.038 54.000 -0.094 0.000 1.010 49 D CB -0.397 40.400 40.800 -0.005 0.000 1.068 49 D HN 0.031 nan 8.370 nan 0.000 0.511 50 F N 0.355 120.336 119.950 0.051 0.000 2.418 50 F HA 0.059 4.586 4.527 0.000 0.000 0.341 50 F C 1.941 177.776 175.800 0.058 0.000 1.120 50 F CA -0.787 57.215 58.000 0.003 0.000 1.232 50 F CB 0.869 39.798 39.000 -0.119 0.000 1.175 50 F HN -0.008 nan 8.300 nan 0.000 0.569 51 S N 0.124 115.978 115.700 0.257 0.000 2.556 51 S HA 0.170 4.640 4.470 0.000 0.000 0.216 51 S C 0.131 174.819 174.600 0.148 0.000 0.970 51 S CA -0.142 58.154 58.200 0.160 0.000 0.912 51 S CB -0.178 63.086 63.200 0.107 0.000 0.790 51 S HN 0.401 nan 8.310 nan 0.000 0.504 52 V N 0.101 120.129 119.914 0.190 0.000 2.864 52 V HA 0.820 4.940 4.120 0.000 0.000 0.314 52 V C 0.021 176.282 176.094 0.278 0.000 1.073 52 V CA -1.206 61.197 62.300 0.171 0.000 0.956 52 V CB 1.687 33.580 31.823 0.116 0.000 1.023 52 V HN 0.201 nan 8.190 nan 0.000 0.435 53 S N 2.579 118.373 115.700 0.157 0.000 2.603 53 S HA 0.574 5.044 4.470 0.000 0.000 0.268 53 S C 0.428 174.900 174.600 -0.213 0.000 1.317 53 S CA 0.073 58.312 58.200 0.065 0.000 1.012 53 S CB 1.011 64.219 63.200 0.014 0.000 0.926 53 S HN 1.848 nan 8.310 nan 0.000 0.539 54 S N 1.197 116.576 115.700 -0.535 0.000 2.655 54 S HA 0.542 5.012 4.470 0.000 0.000 0.265 54 S C -2.321 172.020 174.600 -0.432 0.000 1.240 54 S CA -1.117 56.470 58.200 -1.021 0.000 0.986 54 S CB -0.759 61.909 63.200 -0.887 0.000 0.985 54 S HN 0.815 nan 8.310 nan 0.000 0.562 55 P HA 0.256 nan 4.420 nan 0.000 0.272 55 P C -1.358 175.502 177.300 -0.734 0.000 1.230 55 P CA -0.136 62.636 63.100 -0.547 0.000 0.788 55 P CB 0.091 31.579 31.700 -0.353 0.000 0.949 56 Y N -0.223 119.809 120.300 -0.447 0.000 2.528 56 Y HA 0.511 5.061 4.550 0.000 0.000 0.335 56 Y C -0.010 175.375 175.900 -0.858 0.000 1.093 56 Y CA -0.395 57.429 58.100 -0.459 0.000 1.134 56 Y CB 1.463 39.851 38.460 -0.119 0.000 1.253 56 Y HN 0.269 nan 8.280 nan 0.000 0.478 57 Y N -0.281 119.832 120.300 -0.312 0.000 2.442 57 Y HA 0.405 4.955 4.550 0.000 0.000 0.344 57 Y C -0.498 175.015 175.900 -0.645 0.000 0.976 57 Y CA -1.497 56.299 58.100 -0.506 0.000 1.040 57 Y CB 1.930 39.878 38.460 -0.852 0.000 1.228 57 Y HN 0.546 nan 8.280 nan 0.000 0.451 58 E N 2.798 122.847 120.200 -0.250 0.000 2.202 58 E HA 0.427 4.778 4.350 0.000 0.000 0.272 58 E C -1.415 175.158 176.600 -0.045 0.000 0.951 58 E CA -0.867 55.358 56.400 -0.291 0.000 0.813 58 E CB 2.694 32.207 29.700 -0.312 0.000 1.151 58 E HN 0.692 nan 8.360 nan 0.000 0.398 59 W N 3.224 124.346 121.300 -0.297 0.000 3.274 59 W HA 0.339 4.999 4.660 0.000 0.000 0.327 59 W C -3.145 173.124 176.519 -0.418 0.000 1.172 59 W CA -2.412 54.792 57.345 -0.234 0.000 1.217 59 W CB 2.069 31.593 29.460 0.107 0.000 1.376 59 W HN 0.421 nan 8.180 nan 0.000 0.507 60 P HA 0.214 nan 4.420 nan 0.000 0.271 60 P C -0.655 176.147 177.300 -0.831 0.000 1.216 60 P CA 0.273 62.681 63.100 -1.153 0.000 0.776 60 P CB 1.262 32.005 31.700 -1.595 0.000 0.881 61 I N 3.341 123.614 120.570 -0.496 0.000 2.465 61 I HA 0.352 4.522 4.170 0.000 0.000 0.291 61 I C -1.239 174.764 176.117 -0.190 0.000 1.014 61 I CA -1.091 60.000 61.300 -0.349 0.000 1.093 61 I CB 0.901 38.581 38.000 -0.534 0.000 1.267 61 I HN 0.101 nan 8.210 nan 0.000 0.431 62 L N 6.639 127.843 121.223 -0.031 0.000 2.295 62 L HA 0.372 4.712 4.340 0.000 0.000 0.285 62 L C 1.417 178.442 176.870 0.259 0.000 1.035 62 L CA -0.487 54.412 54.840 0.099 0.000 0.806 62 L CB 1.867 43.972 42.059 0.077 0.000 1.214 62 L HN 0.753 nan 8.230 nan 0.000 0.426 63 S N -0.371 115.472 115.700 0.237 0.000 2.442 63 S HA -0.176 4.294 4.470 0.000 0.000 0.236 63 S C 1.809 176.452 174.600 0.071 0.000 1.007 63 S CA 1.039 59.309 58.200 0.116 0.000 0.965 63 S CB -0.317 62.872 63.200 -0.019 0.000 0.773 63 S HN 0.818 nan 8.310 nan 0.000 0.504 64 S N 0.925 116.674 115.700 0.081 0.000 2.428 64 S HA 0.325 4.795 4.470 0.000 0.000 0.230 64 S C 1.845 176.486 174.600 0.070 0.000 1.014 64 S CA 0.896 59.131 58.200 0.058 0.000 0.957 64 S CB -0.867 62.364 63.200 0.053 0.000 0.784 64 S HN 1.470 nan 8.310 nan 0.000 0.499 65 G N 0.624 109.487 108.800 0.104 0.000 2.218 65 G HA2 -0.164 3.796 3.960 0.000 0.000 0.216 65 G HA3 -0.164 3.796 3.960 0.000 0.000 0.216 65 G C -0.462 174.491 174.900 0.088 0.000 0.994 65 G CA -0.021 45.140 45.100 0.102 0.000 0.637 65 G HN 0.533 nan 8.290 nan 0.000 0.505 66 D N 0.594 121.043 120.400 0.082 0.000 2.372 66 D HA 0.455 5.095 4.640 0.000 0.000 0.243 66 D C 0.725 177.086 176.300 0.101 0.000 1.121 66 D CA -0.054 53.993 54.000 0.077 0.000 0.898 66 D CB 1.748 42.586 40.800 0.064 0.000 1.202 66 D HN 0.149 nan 8.370 nan 0.000 0.428 67 V N 2.848 122.832 119.914 0.116 0.000 2.498 67 V HA -0.025 4.095 4.120 0.000 0.000 0.279 67 V C 0.042 176.255 176.094 0.197 0.000 1.048 67 V CA -0.616 61.797 62.300 0.187 0.000 0.967 67 V CB 0.509 32.452 31.823 0.199 0.000 0.988 67 V HN 0.400 nan 8.190 nan 0.000 0.473 68 Y N 4.367 124.697 120.300 0.050 0.000 2.717 68 Y HA 0.075 4.625 4.550 0.000 0.000 0.330 68 Y C 1.334 177.293 175.900 0.097 0.000 1.217 68 Y CA 0.720 58.752 58.100 -0.113 0.000 1.506 68 Y CB 0.954 39.010 38.460 -0.674 0.000 1.268 68 Y HN 0.730 nan 8.280 nan 0.000 0.561 69 S N 2.046 117.399 115.700 -0.578 0.000 2.847 69 S HA 0.398 4.868 4.470 0.000 0.000 0.254 69 S C 0.877 175.187 174.600 -0.484 0.000 1.039 69 S CA 0.025 58.030 58.200 -0.326 0.000 1.113 69 S CB 0.184 63.304 63.200 -0.133 0.000 1.092 69 S HN 1.573 nan 8.310 nan 0.000 0.620 70 G N 0.066 108.176 108.800 -1.150 0.000 2.175 70 G HA2 0.011 3.971 3.960 0.000 0.000 0.182 70 G HA3 0.011 3.971 3.960 0.000 0.000 0.182 70 G C 0.565 175.303 174.900 -0.269 0.000 1.003 70 G CA -0.094 44.678 45.100 -0.548 0.000 0.666 70 G HN 0.949 nan 8.290 nan 0.000 0.506 71 G N 0.149 108.745 108.800 -0.341 0.000 2.783 71 G HA2 0.484 4.444 3.960 0.000 0.000 0.182 71 G HA3 0.484 4.444 3.960 0.000 0.000 0.182 71 G C 0.487 175.536 174.900 0.248 0.000 1.516 71 G CA 0.699 45.798 45.100 0.000 0.000 1.079 71 G HN 0.974 nan 8.290 nan 0.000 0.573 72 S N 1.499 117.326 115.700 0.211 0.000 2.481 72 S HA 0.331 4.801 4.470 0.000 0.000 0.276 72 S C -0.631 174.108 174.600 0.231 0.000 1.247 72 S CA -1.118 57.203 58.200 0.201 0.000 1.053 72 S CB 1.271 64.538 63.200 0.111 0.000 0.925 72 S HN 0.372 nan 8.310 nan 0.000 0.491 73 P HA 0.139 nan 4.420 nan 0.000 0.225 73 P C 0.917 178.110 177.300 -0.179 0.000 1.156 73 P CA 0.843 63.773 63.100 -0.285 0.000 0.787 73 P CB -0.443 31.015 31.700 -0.405 0.000 0.802 74 G N 0.271 109.054 108.800 -0.028 0.000 2.698 74 G HA2 -0.137 3.823 3.960 0.000 0.000 0.233 74 G HA3 -0.137 3.823 3.960 0.000 0.000 0.233 74 G C 0.839 175.766 174.900 0.047 0.000 1.352 74 G CA -0.011 45.095 45.100 0.009 0.000 0.879 74 G HN 0.389 nan 8.290 nan 0.000 0.567 75 A N -0.864 122.008 122.820 0.088 0.000 2.147 75 A HA 0.406 4.726 4.320 0.000 0.000 0.211 75 A C 0.752 178.418 177.584 0.138 0.000 1.160 75 A CA 1.628 53.774 52.037 0.182 0.000 0.781 75 A CB 0.019 19.118 19.000 0.166 0.000 0.842 75 A HN 0.654 nan 8.150 nan 0.000 0.475 76 D N 0.572 120.996 120.400 0.041 0.000 2.193 76 D HA 0.547 5.187 4.640 0.000 0.000 0.249 76 D C -0.118 176.057 176.300 -0.208 0.000 1.034 76 D CA -0.051 53.928 54.000 -0.034 0.000 0.902 76 D CB 1.010 41.837 40.800 0.045 0.000 1.182 76 D HN 0.064 nan 8.370 nan 0.000 0.436 77 R N 0.348 120.677 120.500 -0.285 0.000 2.698 77 R HA 0.482 4.822 4.340 0.000 0.000 0.275 77 R C -0.764 175.281 176.300 -0.426 0.000 1.001 77 R CA -0.951 54.906 56.100 -0.405 0.000 0.896 77 R CB 1.857 31.865 30.300 -0.487 0.000 1.218 77 R HN 0.339 nan 8.270 nan 0.000 0.462 78 V N -0.907 118.808 119.914 -0.332 0.000 2.532 78 V HA 0.722 4.842 4.120 0.000 0.000 0.295 78 V C -0.023 175.899 176.094 -0.286 0.000 1.041 78 V CA -0.776 61.351 62.300 -0.288 0.000 0.926 78 V CB 1.908 33.661 31.823 -0.116 0.000 0.992 78 V HN 0.363 nan 8.190 nan 0.000 0.457 79 V N 5.803 125.477 119.914 -0.400 0.000 2.444 79 V HA 0.685 4.805 4.120 0.000 0.000 0.294 79 V C -0.372 175.518 176.094 -0.339 0.000 1.022 79 V CA -0.279 61.708 62.300 -0.522 0.000 0.850 79 V CB 0.957 32.280 31.823 -0.833 0.000 0.992 79 V HN 0.993 nan 8.190 nan 0.000 0.426 80 F N 2.910 122.769 119.950 -0.151 0.000 2.640 80 F HA 0.891 5.418 4.527 0.000 0.000 0.324 80 F C -0.298 175.563 175.800 0.100 0.000 1.077 80 F CA -1.117 56.834 58.000 -0.083 0.000 0.965 80 F CB 1.364 40.303 39.000 -0.101 0.000 1.351 80 F HN 0.485 nan 8.300 nan 0.000 0.487 81 N N -0.373 118.535 118.700 0.347 0.000 2.813 81 N HA 0.262 5.002 4.740 0.000 0.000 0.320 81 N C 0.473 176.235 175.510 0.421 0.000 1.315 81 N CA -0.451 52.782 53.050 0.306 0.000 0.871 81 N CB 0.271 38.847 38.487 0.149 0.000 1.241 81 N HN 0.739 nan 8.380 nan 0.000 0.602 82 E N -0.554 119.855 120.200 0.349 0.000 2.171 82 E HA -0.120 4.230 4.350 0.000 0.000 0.197 82 E C 0.095 176.913 176.600 0.364 0.000 0.997 82 E CA 1.496 58.132 56.400 0.393 0.000 0.810 82 E CB -0.424 29.448 29.700 0.287 0.000 0.738 82 E HN 0.695 nan 8.360 nan 0.000 0.467 83 N N 0.008 118.812 118.700 0.174 0.000 2.320 83 N HA 0.037 4.777 4.740 0.000 0.000 0.237 83 N C -0.438 174.946 175.510 -0.212 0.000 1.129 83 N CA 0.032 53.110 53.050 0.047 0.000 0.854 83 N CB 0.233 38.740 38.487 0.033 0.000 1.083 83 N HN 0.031 nan 8.380 nan 0.000 0.504 84 N N 1.665 120.113 118.700 -0.421 0.000 2.735 84 N HA -0.218 4.522 4.740 0.000 0.000 0.248 84 N C -1.123 174.192 175.510 -0.325 0.000 1.083 84 N CA 0.806 53.399 53.050 -0.761 0.000 0.703 84 N CB -0.962 36.602 38.487 -1.538 0.000 1.005 84 N HN 0.469 nan 8.380 nan 0.000 0.550 85 Q N 0.102 119.835 119.800 -0.112 0.000 2.256 85 Q HA 0.335 4.675 4.340 0.000 0.000 0.254 85 Q C -0.041 175.938 176.000 -0.034 0.000 0.916 85 Q CA -0.886 54.878 55.803 -0.065 0.000 0.932 85 Q CB 1.348 30.077 28.738 -0.014 0.000 1.207 85 Q HN 0.322 nan 8.270 nan 0.000 0.426 86 L N 2.321 123.500 121.223 -0.072 0.000 2.433 86 L HA 0.160 4.500 4.340 0.000 0.000 0.275 86 L C 0.515 177.274 176.870 -0.185 0.000 1.128 86 L CA 0.621 55.395 54.840 -0.110 0.000 0.875 86 L CB 0.584 42.573 42.059 -0.115 0.000 1.171 86 L HN 0.835 nan 8.230 nan 0.000 0.463 87 A N 3.830 126.430 122.820 -0.368 0.000 1.903 87 A HA 0.602 4.922 4.320 0.000 0.000 0.213 87 A C 0.985 178.123 177.584 -0.742 0.000 1.185 87 A CA 0.977 52.582 52.037 -0.719 0.000 0.628 87 A CB -0.508 17.637 19.000 -1.425 0.000 0.830 87 A HN 0.947 nan 8.150 nan 0.000 0.446 88 G N -2.792 105.609 108.800 -0.664 0.000 2.349 88 G HA2 0.455 4.415 3.960 0.000 0.000 0.294 88 G HA3 0.455 4.415 3.960 0.000 0.000 0.294 88 G C -1.834 172.791 174.900 -0.458 0.000 1.380 88 G CA 0.007 44.866 45.100 -0.402 0.000 0.811 88 G HN 0.535 nan 8.290 nan 0.000 0.519 89 V N 1.251 120.924 119.914 -0.402 0.000 2.487 89 V HA 0.703 4.823 4.120 0.000 0.000 0.298 89 V C 0.342 176.228 176.094 -0.348 0.000 1.028 89 V CA -0.549 61.474 62.300 -0.461 0.000 0.860 89 V CB 0.921 32.358 31.823 -0.644 0.000 0.991 89 V HN 0.913 nan 8.190 nan 0.000 0.427 90 I N 1.395 121.733 120.570 -0.387 0.000 3.206 90 I HA 0.981 5.151 4.170 0.000 0.000 0.313 90 I C -0.479 175.565 176.117 -0.122 0.000 1.103 90 I CA -0.564 60.553 61.300 -0.305 0.000 0.985 90 I CB 2.675 40.383 38.000 -0.487 0.000 1.240 90 I HN 0.588 nan 8.210 nan 0.000 0.464 91 T N -0.871 113.746 114.554 0.105 0.000 2.885 91 T HA 0.367 4.717 4.350 0.000 0.000 0.322 91 T C -0.029 174.807 174.700 0.226 0.000 1.387 91 T CA -0.406 61.802 62.100 0.180 0.000 1.041 91 T CB 1.287 70.225 68.868 0.118 0.000 1.287 91 T HN 0.746 nan 8.240 nan 0.000 0.491 92 H N 1.466 120.643 119.070 0.178 0.000 2.512 92 H HA 0.165 4.721 4.556 0.000 0.000 0.279 92 H C 0.713 176.058 175.328 0.028 0.000 0.999 92 H CA 0.669 56.708 56.048 -0.016 0.000 1.283 92 H CB 0.142 29.833 29.762 -0.118 0.000 1.421 92 H HN 0.479 nan 8.280 nan 0.000 0.554 93 T N 0.408 115.062 114.554 0.168 0.000 2.817 93 T HA 0.284 4.634 4.350 0.000 0.000 0.295 93 T C 1.255 176.013 174.700 0.097 0.000 0.958 93 T CA 0.812 62.978 62.100 0.110 0.000 1.157 93 T CB 0.647 69.569 68.868 0.090 0.000 0.898 93 T HN 0.617 nan 8.240 nan 0.000 0.536 94 G N 2.085 110.932 108.800 0.078 0.000 2.213 94 G HA2 -0.049 3.911 3.960 0.000 0.000 0.236 94 G HA3 -0.049 3.911 3.960 0.000 0.000 0.236 94 G C 0.223 175.171 174.900 0.081 0.000 0.991 94 G CA -0.114 45.029 45.100 0.072 0.000 0.629 94 G HN 1.109 nan 8.290 nan 0.000 0.517 95 A N -0.156 122.722 122.820 0.097 0.000 2.269 95 A HA 0.902 5.223 4.320 0.000 0.000 0.327 95 A C 0.446 178.069 177.584 0.064 0.000 1.112 95 A CA 0.614 52.711 52.037 0.099 0.000 0.865 95 A CB 1.214 20.297 19.000 0.138 0.000 1.227 95 A HN 0.948 nan 8.150 nan 0.000 0.498 96 S N -0.775 114.956 115.700 0.051 0.000 2.651 96 S HA 0.684 5.154 4.470 0.000 0.000 0.291 96 S C 0.935 175.541 174.600 0.009 0.000 1.141 96 S CA 0.204 58.419 58.200 0.024 0.000 1.027 96 S CB 1.263 64.475 63.200 0.019 0.000 1.043 96 S HN 2.207 nan 8.310 nan 0.000 0.530 97 G N 2.735 111.527 108.800 -0.015 0.000 2.611 97 G HA2 -0.289 3.671 3.960 0.000 0.000 0.301 97 G HA3 -0.289 3.671 3.960 0.000 0.000 0.301 97 G C 0.033 174.891 174.900 -0.070 0.000 1.233 97 G CA 0.314 45.393 45.100 -0.035 0.000 0.993 97 G HN 0.690 nan 8.290 nan 0.000 0.553 98 N N 2.399 121.062 118.700 -0.061 0.000 2.279 98 N HA 0.117 4.857 4.740 0.000 0.000 0.226 98 N C 0.203 175.703 175.510 -0.016 0.000 1.126 98 N CA -0.064 52.924 53.050 -0.104 0.000 0.846 98 N CB -0.078 38.375 38.487 -0.056 0.000 1.050 98 N HN 0.428 nan 8.380 nan 0.000 0.502 99 N N 0.329 119.040 118.700 0.020 0.000 2.434 99 N HA 0.307 5.047 4.740 0.000 0.000 0.266 99 N C -0.375 175.134 175.510 -0.002 0.000 1.223 99 N CA 0.157 53.246 53.050 0.065 0.000 0.972 99 N CB 0.703 39.248 38.487 0.096 0.000 1.207 99 N HN -0.086 nan 8.380 nan 0.000 0.525 100 F N -0.575 119.516 119.950 0.236 0.000 2.575 100 F HA 0.532 5.059 4.527 0.000 0.000 0.330 100 F C 0.359 176.367 175.800 0.346 0.000 1.056 100 F CA -0.906 57.221 58.000 0.212 0.000 0.964 100 F CB 1.483 40.629 39.000 0.243 0.000 1.258 100 F HN 0.112 nan 8.300 nan 0.000 0.484 101 V N -1.828 118.382 119.914 0.493 0.000 2.962 101 V HA 0.585 4.705 4.120 0.000 0.000 0.313 101 V C -0.759 175.411 176.094 0.128 0.000 1.099 101 V CA -1.136 61.395 62.300 0.384 0.000 0.971 101 V CB 1.724 33.678 31.823 0.220 0.000 1.028 101 V HN 0.751 nan 8.190 nan 0.000 0.430 102 E N 1.077 121.216 120.200 -0.101 0.000 2.354 102 E HA 0.326 4.676 4.350 0.000 0.000 0.269 102 E C -0.590 175.963 176.600 -0.079 0.000 1.036 102 E CA -0.439 55.779 56.400 -0.304 0.000 0.876 102 E CB 1.242 30.695 29.700 -0.411 0.000 1.009 102 E HN 0.841 nan 8.360 nan 0.000 0.416 103 c N 2.774 121.344 118.600 -0.049 0.000 2.605 103 c HA 0.221 4.792 4.570 0.000 0.000 0.404 103 c C 1.191 175.328 174.090 0.078 0.000 1.284 103 c CA -0.600 55.762 56.329 0.055 0.000 2.199 103 c CB -0.290 42.290 42.510 0.117 0.000 2.647 103 c HN 0.741 nan 8.230 nan 0.000 0.604 104 T N 0.000 114.595 114.554 0.068 0.000 3.816 104 T HA 0.000 4.350 4.350 0.000 0.000 0.228 104 T CA 0.000 62.119 62.100 0.032 0.000 1.349 104 T CB 0.000 68.878 68.868 0.017 0.000 0.612 104 T HN 0.000 nan 8.240 nan 0.000 0.658