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 3cdc_1_B DATA FIRST_RESID -1 DATA SEQUENCE STDIQMTQSP SSLSASVGDR VTITcQASQD ISNYLIWYQQ KPGKAPKLLI DATA SEQUENCE YDASNLETGV PSRFSGSGSG TDFTFTISSL QPEDIATYHc QQYDNLPYTF DATA SEQUENCE GQGTKLEIK 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -1 S C 0.000 174.606 174.600 0.010 0.000 1.055 -1 S CA 0.000 58.205 58.200 0.009 0.000 1.107 -1 S CB 0.000 63.206 63.200 0.009 0.000 0.593 0 T N 2.902 117.464 114.554 0.013 0.000 2.897 0 T HA 0.266 4.617 4.350 0.003 0.000 0.294 0 T C -0.152 174.560 174.700 0.019 0.000 1.004 0 T CA -0.284 61.825 62.100 0.015 0.000 1.106 0 T CB 0.231 69.109 68.868 0.017 0.000 0.949 0 T HN 0.458 nan 8.240 nan 0.000 0.520 1 D N 1.845 122.257 120.400 0.020 0.000 2.449 1 D HA 0.095 4.736 4.640 0.003 0.000 0.236 1 D C 0.463 176.782 176.300 0.032 0.000 1.149 1 D CA 0.157 54.173 54.000 0.027 0.000 0.878 1 D CB 0.468 41.285 40.800 0.028 0.000 1.198 1 D HN 0.376 nan 8.370 nan 0.000 0.446 2 I N 2.479 123.071 120.570 0.036 0.000 2.496 2 I HA -0.018 4.154 4.170 0.003 0.000 0.285 2 I C 0.539 176.679 176.117 0.038 0.000 1.080 2 I CA -0.340 60.981 61.300 0.035 0.000 1.404 2 I CB 0.427 38.444 38.000 0.029 0.000 1.403 2 I HN -0.050 nan 8.210 nan 0.000 0.539 3 Q N 7.277 127.102 119.800 0.041 0.000 2.307 3 Q HA 0.490 4.832 4.340 0.003 0.000 0.262 3 Q C -0.776 175.254 176.000 0.049 0.000 0.961 3 Q CA -0.652 55.180 55.803 0.047 0.000 0.882 3 Q CB 2.293 31.059 28.738 0.047 0.000 1.264 3 Q HN 0.478 nan 8.270 nan 0.000 0.446 4 M N 2.153 121.784 119.600 0.051 0.000 2.088 4 M HA 0.299 4.780 4.480 0.003 0.000 0.346 4 M C -0.346 175.999 176.300 0.075 0.000 1.111 4 M CA -0.335 54.992 55.300 0.046 0.000 1.017 4 M CB 1.011 33.615 32.600 0.006 0.000 1.568 4 M HN 0.287 nan 8.290 nan 0.000 0.445 5 T N 3.638 118.245 114.554 0.088 0.000 2.781 5 T HA 0.364 4.716 4.350 0.003 0.000 0.305 5 T C -0.036 174.740 174.700 0.126 0.000 1.001 5 T CA -0.386 61.773 62.100 0.099 0.000 0.950 5 T CB 0.845 69.766 68.868 0.089 0.000 0.955 5 T HN 0.569 nan 8.240 nan 0.000 0.471 6 Q N 2.396 122.277 119.800 0.136 0.000 2.274 6 Q HA 0.664 5.005 4.340 0.003 0.000 0.260 6 Q C -1.150 174.946 176.000 0.160 0.000 0.974 6 Q CA -0.523 55.387 55.803 0.180 0.000 0.876 6 Q CB 0.997 29.851 28.738 0.193 0.000 1.297 6 Q HN 0.600 nan 8.270 nan 0.000 0.446 7 S N 3.804 119.608 115.700 0.174 0.000 2.537 7 S HA 0.578 5.050 4.470 0.003 0.000 0.270 7 S C -2.731 171.947 174.600 0.131 0.000 1.142 7 S CA -0.929 57.350 58.200 0.131 0.000 0.870 7 S CB 1.945 65.208 63.200 0.105 0.000 1.112 7 S HN 0.611 nan 8.310 nan 0.000 0.466 8 P HA 0.318 nan 4.420 nan 0.000 0.282 8 P C 0.474 177.826 177.300 0.088 0.000 1.287 8 P CA -0.537 62.613 63.100 0.083 0.000 0.792 8 P CB 0.508 32.246 31.700 0.063 0.000 1.163 9 S N -1.572 114.172 115.700 0.072 0.000 2.458 9 S HA 0.086 4.557 4.470 0.003 0.000 0.223 9 S C 0.809 175.446 174.600 0.062 0.000 1.019 9 S CA 0.372 58.613 58.200 0.067 0.000 0.937 9 S CB -0.685 62.550 63.200 0.058 0.000 0.788 9 S HN 0.703 nan 8.310 nan 0.000 0.511 10 S N 0.757 116.492 115.700 0.059 0.000 2.550 10 S HA 0.778 5.250 4.470 0.003 0.000 0.270 10 S C -1.285 173.347 174.600 0.054 0.000 1.145 10 S CA -1.022 57.213 58.200 0.059 0.000 0.852 10 S CB 1.794 65.023 63.200 0.049 0.000 1.119 10 S HN 0.877 nan 8.310 nan 0.000 0.465 11 L N -1.689 119.568 121.223 0.057 0.000 2.540 11 L HA 0.964 5.305 4.340 0.003 0.000 0.256 11 L C -0.919 175.976 176.870 0.042 0.000 1.001 11 L CA -0.628 54.238 54.840 0.044 0.000 0.843 11 L CB 1.518 43.601 42.059 0.039 0.000 1.436 11 L HN 0.635 nan 8.230 nan 0.000 0.410 12 S N 0.233 115.951 115.700 0.030 0.000 2.568 12 S HA 1.032 5.503 4.470 0.003 0.000 0.302 12 S C -0.404 174.206 174.600 0.017 0.000 1.082 12 S CA -0.011 58.206 58.200 0.027 0.000 1.009 12 S CB 1.694 64.908 63.200 0.023 0.000 1.069 12 S HN 1.226 nan 8.310 nan 0.000 0.500 13 A N 1.212 124.041 122.820 0.015 0.000 2.536 13 A HA 0.822 5.143 4.320 0.003 0.000 0.293 13 A C -0.848 176.737 177.584 0.002 0.000 1.119 13 A CA -0.716 51.322 52.037 0.002 0.000 0.654 13 A CB 0.816 19.810 19.000 -0.010 0.000 1.291 13 A HN 0.601 nan 8.150 nan 0.000 0.439 14 S N -0.700 114.996 115.700 -0.008 0.000 2.690 14 S HA 0.572 5.043 4.470 0.003 0.000 0.291 14 S C 0.031 174.623 174.600 -0.013 0.000 1.138 14 S CA -0.525 57.671 58.200 -0.007 0.000 1.013 14 S CB 1.511 64.705 63.200 -0.010 0.000 1.053 14 S HN 0.839 nan 8.310 nan 0.000 0.539 15 V N 2.000 121.908 119.914 -0.009 0.000 2.694 15 V HA 0.336 4.458 4.120 0.003 0.000 0.306 15 V C 1.521 177.598 176.094 -0.028 0.000 1.054 15 V CA 1.729 64.020 62.300 -0.015 0.000 1.161 15 V CB -0.030 31.789 31.823 -0.007 0.000 0.916 15 V HN 1.286 nan 8.190 nan 0.000 0.490 16 G N 3.611 112.385 108.800 -0.043 0.000 2.258 16 G HA2 -0.196 3.765 3.960 0.003 0.000 0.233 16 G HA3 -0.196 3.765 3.960 0.003 0.000 0.233 16 G C 0.041 174.899 174.900 -0.070 0.000 1.006 16 G CA 0.090 45.156 45.100 -0.057 0.000 0.620 16 G HN 0.664 nan 8.290 nan 0.000 0.511 17 D N 0.528 120.890 120.400 -0.063 0.000 2.382 17 D HA 0.400 5.041 4.640 0.003 0.000 0.240 17 D C 0.964 177.204 176.300 -0.099 0.000 1.146 17 D CA -0.167 53.792 54.000 -0.068 0.000 0.897 17 D CB 0.622 41.391 40.800 -0.051 0.000 1.197 17 D HN 0.502 nan 8.370 nan 0.000 0.432 18 R N 0.913 121.351 120.500 -0.102 0.000 2.389 18 R HA 0.330 4.672 4.340 0.003 0.000 0.295 18 R C -1.164 175.057 176.300 -0.131 0.000 1.075 18 R CA -0.342 55.677 56.100 -0.135 0.000 1.005 18 R CB 0.428 30.656 30.300 -0.119 0.000 0.987 18 R HN 0.123 nan 8.270 nan 0.000 0.452 19 V N 4.012 123.818 119.914 -0.179 0.000 2.495 19 V HA 0.368 4.490 4.120 0.003 0.000 0.298 19 V C -0.486 175.493 176.094 -0.193 0.000 1.031 19 V CA -0.555 61.651 62.300 -0.157 0.000 0.871 19 V CB 2.149 33.873 31.823 -0.166 0.000 0.988 19 V HN 0.883 nan 8.190 nan 0.000 0.432 20 T N 6.274 120.755 114.554 -0.121 0.000 2.841 20 T HA 0.701 5.053 4.350 0.003 0.000 0.285 20 T C -0.553 174.123 174.700 -0.039 0.000 0.991 20 T CA -0.190 61.843 62.100 -0.111 0.000 0.966 20 T CB 1.126 69.947 68.868 -0.078 0.000 0.962 20 T HN 0.378 nan 8.240 nan 0.000 0.438 21 I N 3.014 123.569 120.570 -0.025 0.000 2.545 21 I HA 0.531 4.703 4.170 0.003 0.000 0.292 21 I C 0.304 176.498 176.117 0.130 0.000 1.040 21 I CA -0.814 60.530 61.300 0.072 0.000 1.068 21 I CB 2.468 40.536 38.000 0.114 0.000 1.251 21 I HN 0.666 nan 8.210 nan 0.000 0.424 22 T N 1.128 115.822 114.554 0.235 0.000 2.924 22 T HA 0.664 5.015 4.350 0.003 0.000 0.291 22 T C -0.839 174.129 174.700 0.447 0.000 1.045 22 T CA -0.695 61.599 62.100 0.323 0.000 1.015 22 T CB 1.763 70.749 68.868 0.198 0.000 1.103 22 T HN 0.564 nan 8.240 nan 0.000 0.496 23 c N 1.582 120.484 118.600 0.502 0.000 2.535 23 c HA 0.662 5.234 4.570 0.003 0.000 0.319 23 c C -0.473 173.813 174.090 0.326 0.000 1.171 23 c CA -0.586 55.949 56.329 0.343 0.000 1.394 23 c CB 1.549 44.157 42.510 0.164 0.000 1.990 23 c HN 1.050 nan 8.230 nan 0.000 0.466 24 Q N 2.216 122.147 119.800 0.219 0.000 2.322 24 Q HA 0.700 5.041 4.340 0.003 0.000 0.265 24 Q C -0.516 175.581 176.000 0.163 0.000 0.985 24 Q CA -0.242 55.679 55.803 0.197 0.000 0.849 24 Q CB 1.630 30.443 28.738 0.125 0.000 1.274 24 Q HN 0.905 nan 8.270 nan 0.000 0.449 25 A N 2.047 124.988 122.820 0.201 0.000 2.316 25 A HA 0.313 4.634 4.320 0.003 0.000 0.284 25 A C 0.853 178.495 177.584 0.097 0.000 1.115 25 A CA -0.008 52.109 52.037 0.133 0.000 0.812 25 A CB 0.753 19.853 19.000 0.165 0.000 1.064 25 A HN 0.961 nan 8.150 nan 0.000 0.489 26 S N 0.982 116.723 115.700 0.068 0.000 2.489 26 S HA 0.042 4.514 4.470 0.003 0.000 0.228 26 S C 0.560 175.190 174.600 0.049 0.000 0.995 26 S CA 0.706 58.938 58.200 0.054 0.000 0.934 26 S CB -0.221 63.006 63.200 0.045 0.000 0.771 26 S HN 0.752 nan 8.310 nan 0.000 0.522 27 Q N 0.104 119.937 119.800 0.055 0.000 2.501 27 Q HA 0.361 4.702 4.340 0.003 0.000 0.288 27 Q C -1.750 174.289 176.000 0.065 0.000 1.051 27 Q CA -0.928 54.904 55.803 0.049 0.000 0.788 27 Q CB 1.112 29.874 28.738 0.040 0.000 1.469 27 Q HN 0.132 nan 8.270 nan 0.000 0.416 28 D N 2.094 122.528 120.400 0.056 0.000 2.401 28 D HA 0.082 4.724 4.640 0.003 0.000 0.254 28 D C 0.105 176.454 176.300 0.083 0.000 1.192 28 D CA 0.252 54.292 54.000 0.067 0.000 0.885 28 D CB 0.643 41.467 40.800 0.040 0.000 1.147 28 D HN 0.560 nan 8.370 nan 0.000 0.478 29 I N 1.136 121.780 120.570 0.124 0.000 3.816 29 I HA 0.181 4.353 4.170 0.003 0.000 0.334 29 I C 0.922 177.091 176.117 0.086 0.000 1.551 29 I CA -0.776 60.586 61.300 0.103 0.000 1.153 29 I CB 0.220 38.241 38.000 0.034 0.000 1.197 29 I HN 0.278 nan 8.210 nan 0.000 0.439 30 S N 2.766 118.497 115.700 0.052 0.000 3.938 30 S HA -0.317 4.155 4.470 0.003 0.000 0.624 30 S C 0.933 175.482 174.600 -0.085 0.000 2.186 30 S CA 1.927 60.077 58.200 -0.085 0.000 4.144 30 S CB -0.989 62.056 63.200 -0.258 0.000 0.230 30 S HN 0.780 nan 8.310 nan 0.000 0.755 31 N N 0.780 119.245 118.700 -0.392 0.000 2.251 31 N HA 0.188 4.929 4.740 0.003 0.000 0.217 31 N C -0.835 174.426 175.510 -0.414 0.000 1.124 31 N CA 0.194 53.096 53.050 -0.246 0.000 0.843 31 N CB 0.107 38.455 38.487 -0.231 0.000 1.024 31 N HN 0.462 nan 8.380 nan 0.000 0.501 32 Y N 1.179 121.257 120.300 -0.370 0.000 2.735 32 Y HA 0.302 4.854 4.550 0.002 0.000 0.354 32 Y C 0.052 175.457 175.900 -0.825 0.000 1.288 32 Y CA -0.482 57.057 58.100 -0.935 0.000 1.836 32 Y CB -0.234 37.562 38.460 -1.106 0.000 1.920 32 Y HN -0.012 nan 8.280 nan 0.000 0.438 33 L N 1.785 122.794 121.223 -0.357 0.000 2.386 33 L HA 0.676 5.017 4.340 0.003 0.000 0.271 33 L C -1.000 175.780 176.870 -0.150 0.000 0.993 33 L CA -0.839 53.749 54.840 -0.420 0.000 0.819 33 L CB 1.549 43.020 42.059 -0.980 0.000 1.294 33 L HN 0.200 nan 8.230 nan 0.000 0.414 34 I N 2.963 123.356 120.570 -0.295 0.000 2.562 34 I HA 0.375 4.547 4.170 0.003 0.000 0.301 34 I C -1.309 174.420 176.117 -0.646 0.000 1.003 34 I CA -0.349 60.714 61.300 -0.395 0.000 1.127 34 I CB 1.746 39.393 38.000 -0.588 0.000 1.304 34 I HN 0.581 nan 8.210 nan 0.000 0.446 35 W N 4.687 125.781 121.300 -0.342 0.000 2.529 35 W HA 0.518 5.179 4.660 0.002 0.000 0.321 35 W C -0.948 175.325 176.519 -0.409 0.000 1.047 35 W CA -0.343 56.798 57.345 -0.340 0.000 1.216 35 W CB 1.060 30.305 29.460 -0.358 0.000 1.357 35 W HN 0.207 nan 8.180 nan 0.000 0.489 36 Y N 1.254 121.651 120.300 0.162 0.000 2.446 36 Y HA 0.353 4.905 4.550 0.003 0.000 0.338 36 Y C 0.138 176.060 175.900 0.036 0.000 1.055 36 Y CA -1.291 56.871 58.100 0.103 0.000 1.101 36 Y CB 1.809 40.354 38.460 0.142 0.000 1.221 36 Y HN 0.293 nan 8.280 nan 0.000 0.460 37 Q N 2.564 122.420 119.800 0.094 0.000 2.293 37 Q HA 0.350 4.692 4.340 0.003 0.000 0.261 37 Q C -1.415 174.498 176.000 -0.145 0.000 0.960 37 Q CA -0.786 54.855 55.803 -0.270 0.000 0.882 37 Q CB 1.424 30.024 28.738 -0.231 0.000 1.275 37 Q HN 0.769 nan 8.270 nan 0.000 0.445 38 Q N 3.690 123.361 119.800 -0.214 0.000 2.309 38 Q HA 0.348 4.690 4.340 0.003 0.000 0.270 38 Q C -1.455 174.481 176.000 -0.106 0.000 1.023 38 Q CA -0.522 55.226 55.803 -0.092 0.000 0.758 38 Q CB 1.393 30.133 28.738 0.003 0.000 1.247 38 Q HN 0.510 nan 8.270 nan 0.000 0.455 39 K N 3.523 123.880 120.400 -0.071 0.000 2.095 39 K HA 0.488 4.810 4.320 0.003 0.000 0.252 39 K C -2.486 174.096 176.600 -0.030 0.000 0.977 39 K CA -1.992 54.270 56.287 -0.043 0.000 0.900 39 K CB 0.917 33.403 32.500 -0.024 0.000 1.060 39 K HN 0.411 nan 8.250 nan 0.000 0.449 40 P HA -0.065 nan 4.420 nan 0.000 0.261 40 P C 0.417 177.705 177.300 -0.020 0.000 1.183 40 P CA 0.948 64.038 63.100 -0.017 0.000 0.761 40 P CB 0.264 31.959 31.700 -0.008 0.000 0.785 41 G N 1.581 110.364 108.800 -0.028 0.000 2.166 41 G HA2 -0.235 3.727 3.960 0.003 0.000 0.260 41 G HA3 -0.235 3.727 3.960 0.003 0.000 0.260 41 G C 0.119 175.000 174.900 -0.031 0.000 0.986 41 G CA 0.051 45.134 45.100 -0.029 0.000 0.683 41 G HN 0.509 nan 8.290 nan 0.000 0.527 42 K N -0.124 120.254 120.400 -0.036 0.000 2.281 42 K HA 0.773 5.095 4.320 0.003 0.000 0.242 42 K C 0.448 177.018 176.600 -0.049 0.000 0.971 42 K CA -0.199 56.067 56.287 -0.035 0.000 0.834 42 K CB 1.817 34.301 32.500 -0.026 0.000 1.181 42 K HN 0.639 nan 8.250 nan 0.000 0.435 43 A N 2.695 125.487 122.820 -0.046 0.000 2.511 43 A HA 0.260 4.582 4.320 0.003 0.000 0.242 43 A C -2.070 175.475 177.584 -0.065 0.000 1.069 43 A CA -0.717 51.283 52.037 -0.061 0.000 0.763 43 A CB -0.803 18.171 19.000 -0.043 0.000 1.001 43 A HN 0.310 nan 8.150 nan 0.000 0.498 44 P HA 0.106 nan 4.420 nan 0.000 0.264 44 P C -0.472 176.834 177.300 0.009 0.000 1.183 44 P CA 0.311 63.346 63.100 -0.109 0.000 0.763 44 P CB 0.382 31.868 31.700 -0.358 0.000 0.807 45 K N 3.877 124.357 120.400 0.134 0.000 2.358 45 K HA 0.347 4.668 4.320 0.003 0.000 0.260 45 K C -0.615 176.152 176.600 0.277 0.000 0.956 45 K CA -0.892 55.490 56.287 0.159 0.000 0.834 45 K CB 0.727 33.261 32.500 0.056 0.000 1.102 45 K HN 0.385 nan 8.250 nan 0.000 0.431 46 L N 6.400 127.780 121.223 0.262 0.000 2.477 46 L HA 0.044 4.385 4.340 0.003 0.000 0.272 46 L C 0.284 177.164 176.870 0.017 0.000 1.157 46 L CA 0.095 54.962 54.840 0.046 0.000 0.889 46 L CB 0.380 42.433 42.059 -0.010 0.000 1.158 46 L HN 0.865 nan 8.230 nan 0.000 0.473 47 L N 5.727 126.947 121.223 -0.004 0.000 2.362 47 L HA 0.307 4.648 4.340 0.003 0.000 0.204 47 L C 0.175 177.136 176.870 0.152 0.000 1.060 47 L CA 0.247 55.117 54.840 0.049 0.000 0.827 47 L CB 0.243 42.315 42.059 0.022 0.000 1.027 47 L HN 0.513 nan 8.230 nan 0.000 0.474 48 I N -0.701 119.975 120.570 0.177 0.000 2.647 48 I HA 0.289 4.461 4.170 0.003 0.000 0.295 48 I C -1.153 175.085 176.117 0.202 0.000 1.078 48 I CA -0.883 60.555 61.300 0.231 0.000 1.048 48 I CB 2.250 40.472 38.000 0.370 0.000 1.239 48 I HN -0.069 nan 8.210 nan 0.000 0.421 49 Y N 1.320 121.650 120.300 0.050 0.000 2.634 49 Y HA 0.597 5.148 4.550 0.002 0.000 0.340 49 Y C 0.081 176.055 175.900 0.124 0.000 1.058 49 Y CA -1.937 56.184 58.100 0.034 0.000 1.081 49 Y CB 0.587 39.024 38.460 -0.038 0.000 1.295 49 Y HN 0.638 nan 8.280 nan 0.000 0.487 50 D N 0.684 121.241 120.400 0.262 0.000 2.811 50 D HA -0.223 4.418 4.640 0.003 0.000 0.231 50 D C 1.028 177.318 176.300 -0.018 0.000 1.157 50 D CA 2.206 56.256 54.000 0.084 0.000 0.716 50 D CB -1.131 39.660 40.800 -0.015 0.000 1.077 50 D HN 1.700 nan 8.370 nan 0.000 0.428 51 A N -1.695 121.151 122.820 0.043 0.000 3.870 51 A HA -0.351 3.970 4.320 0.003 0.000 0.246 51 A C 1.741 179.445 177.584 0.199 0.000 0.669 51 A CA 2.917 55.039 52.037 0.142 0.000 1.221 51 A CB -2.035 17.105 19.000 0.232 0.000 1.199 51 A HN 1.471 nan 8.150 nan 0.000 0.685 52 S N -2.029 113.699 115.700 0.047 0.000 2.820 52 S HA 0.304 4.775 4.470 0.003 0.000 0.265 52 S C -0.125 174.430 174.600 -0.075 0.000 1.043 52 S CA 0.356 58.573 58.200 0.029 0.000 1.245 52 S CB -0.062 63.149 63.200 0.019 0.000 1.187 52 S HN 0.520 nan 8.310 nan 0.000 0.673 53 N N 2.308 120.852 118.700 -0.261 0.000 2.455 53 N HA 0.494 5.236 4.740 0.003 0.000 0.280 53 N C -1.126 174.227 175.510 -0.263 0.000 1.055 53 N CA -0.420 52.378 53.050 -0.420 0.000 0.961 53 N CB 1.374 39.221 38.487 -1.067 0.000 1.121 53 N HN 0.303 nan 8.380 nan 0.000 0.476 54 L N 2.032 123.234 121.223 -0.034 0.000 2.305 54 L HA 0.251 4.593 4.340 0.003 0.000 0.281 54 L C 0.655 177.662 176.870 0.229 0.000 1.085 54 L CA -0.083 54.823 54.840 0.111 0.000 0.813 54 L CB 0.389 42.510 42.059 0.103 0.000 1.157 54 L HN 0.384 nan 8.230 nan 0.000 0.436 55 E N 1.867 122.231 120.200 0.273 0.000 2.392 55 E HA 0.109 4.461 4.350 0.003 0.000 0.256 55 E C -0.443 176.244 176.600 0.145 0.000 1.145 55 E CA -0.128 56.415 56.400 0.238 0.000 0.929 55 E CB 0.693 30.473 29.700 0.133 0.000 0.998 55 E HN 0.640 nan 8.360 nan 0.000 0.442 56 T N 1.075 115.691 114.554 0.103 0.000 2.866 56 T HA 0.215 4.567 4.350 0.003 0.000 0.293 56 T C 1.082 175.823 174.700 0.070 0.000 1.005 56 T CA 0.931 63.077 62.100 0.076 0.000 1.162 56 T CB 0.089 68.985 68.868 0.048 0.000 0.968 56 T HN 0.658 nan 8.240 nan 0.000 0.530 57 G N 2.290 111.133 108.800 0.072 0.000 2.184 57 G HA2 -0.258 3.703 3.960 0.003 0.000 0.264 57 G HA3 -0.258 3.703 3.960 0.003 0.000 0.264 57 G C 0.268 175.223 174.900 0.092 0.000 0.975 57 G CA 0.045 45.188 45.100 0.071 0.000 0.642 57 G HN 0.795 nan 8.290 nan 0.000 0.536 58 V N 2.225 122.203 119.914 0.107 0.000 2.555 58 V HA 0.371 4.492 4.120 0.003 0.000 0.286 58 V C -1.110 175.109 176.094 0.209 0.000 1.044 58 V CA -1.179 61.208 62.300 0.144 0.000 1.026 58 V CB 1.159 33.054 31.823 0.120 0.000 0.981 58 V HN 0.138 nan 8.190 nan 0.000 0.480 59 P HA 0.058 nan 4.420 nan 0.000 0.267 59 P C 0.725 178.155 177.300 0.218 0.000 1.200 59 P CA 0.059 63.303 63.100 0.239 0.000 0.772 59 P CB 0.479 32.334 31.700 0.259 0.000 0.855 60 S N 2.361 118.110 115.700 0.082 0.000 2.561 60 S HA -0.106 4.365 4.470 0.003 0.000 0.225 60 S C 1.411 175.982 174.600 -0.048 0.000 0.977 60 S CA 0.060 58.284 58.200 0.039 0.000 0.926 60 S CB -0.642 62.565 63.200 0.012 0.000 0.769 60 S HN 0.524 nan 8.310 nan 0.000 0.533 61 R N 0.017 120.431 120.500 -0.145 0.000 2.237 61 R HA 0.100 4.441 4.340 0.003 0.000 0.219 61 R C -0.488 175.527 176.300 -0.476 0.000 1.080 61 R CA 0.387 56.289 56.100 -0.330 0.000 0.995 61 R CB -0.622 29.410 30.300 -0.446 0.000 0.875 61 R HN 0.385 nan 8.270 nan 0.000 0.462 62 F N 2.179 122.049 119.950 -0.135 0.000 2.420 62 F HA 0.286 4.814 4.527 0.002 0.000 0.352 62 F C 0.528 176.207 175.800 -0.201 0.000 1.108 62 F CA -0.251 57.617 58.000 -0.220 0.000 1.162 62 F CB 1.493 40.497 39.000 0.006 0.000 1.118 62 F HN 0.095 nan 8.300 nan 0.000 0.510 63 S N 1.333 116.915 115.700 -0.197 0.000 2.579 63 S HA 0.937 5.409 4.470 0.003 0.000 0.272 63 S C -0.724 173.798 174.600 -0.129 0.000 1.141 63 S CA -0.818 57.321 58.200 -0.102 0.000 0.843 63 S CB 1.771 64.898 63.200 -0.122 0.000 1.122 63 S HN 0.917 nan 8.310 nan 0.000 0.468 64 G N 0.191 109.004 108.800 0.021 0.000 2.563 64 G HA2 0.756 4.718 3.960 0.003 0.000 0.302 64 G HA3 0.756 4.718 3.960 0.003 0.000 0.302 64 G C -0.785 174.192 174.900 0.129 0.000 1.301 64 G CA -0.412 44.756 45.100 0.114 0.000 0.965 64 G HN 1.587 nan 8.290 nan 0.000 0.480 65 S N -0.896 114.916 115.700 0.186 0.000 2.671 65 S HA 0.962 5.434 4.470 0.003 0.000 0.277 65 S C -0.046 174.679 174.600 0.209 0.000 1.165 65 S CA -0.058 58.227 58.200 0.143 0.000 0.822 65 S CB 1.697 64.924 63.200 0.045 0.000 1.150 65 S HN 2.673 nan 8.310 nan 0.000 0.479 66 G N -0.347 108.492 108.800 0.065 0.000 2.515 66 G HA2 0.406 4.367 3.960 0.003 0.000 0.686 66 G HA3 0.406 4.367 3.960 0.003 0.000 0.686 66 G C -0.638 174.147 174.900 -0.193 0.000 1.274 66 G CA -0.218 44.789 45.100 -0.155 0.000 0.874 66 G HN 1.848 nan 8.290 nan 0.000 0.631 67 S N -0.302 115.122 115.700 -0.459 0.000 2.548 67 S HA 0.842 5.314 4.470 0.003 0.000 0.278 67 S C 0.807 175.210 174.600 -0.329 0.000 1.150 67 S CA 1.415 59.476 58.200 -0.231 0.000 0.907 67 S CB 0.962 64.107 63.200 -0.091 0.000 1.108 67 S HN 2.992 nan 8.310 nan 0.000 0.459 68 G N 3.164 111.894 108.800 -0.116 0.000 4.045 68 G HA2 -0.268 3.693 3.960 0.003 0.000 0.261 68 G HA3 -0.268 3.693 3.960 0.003 0.000 0.261 68 G C 0.871 175.779 174.900 0.014 0.000 1.772 68 G CA 1.083 46.149 45.100 -0.056 0.000 1.264 68 G HN 1.851 nan 8.290 nan 0.000 0.609 69 T N -2.332 112.133 114.554 -0.149 0.000 2.954 69 T HA 0.437 4.788 4.350 0.003 0.000 0.252 69 T C -0.043 174.599 174.700 -0.096 0.000 0.983 69 T CA 1.182 63.291 62.100 0.015 0.000 0.941 69 T CB 0.851 69.731 68.868 0.019 0.000 1.141 69 T HN 0.367 nan 8.240 nan 0.000 0.500 70 D N 1.171 121.298 120.400 -0.455 0.000 2.414 70 D HA 0.622 5.263 4.640 0.003 0.000 0.232 70 D C -1.361 174.647 176.300 -0.486 0.000 1.070 70 D CA -0.363 53.472 54.000 -0.275 0.000 0.839 70 D CB 0.834 41.541 40.800 -0.155 0.000 1.079 70 D HN 0.259 nan 8.370 nan 0.000 0.521 71 F N 0.406 120.443 119.950 0.145 0.000 2.561 71 F HA 0.608 5.136 4.527 0.002 0.000 0.321 71 F C 0.603 176.594 175.800 0.317 0.000 1.065 71 F CA -0.663 57.481 58.000 0.240 0.000 0.934 71 F CB 2.238 41.417 39.000 0.299 0.000 1.215 71 F HN -0.089 nan 8.300 nan 0.000 0.471 72 T N 2.207 117.031 114.554 0.450 0.000 2.916 72 T HA 0.437 4.788 4.350 0.003 0.000 0.298 72 T C -1.776 172.943 174.700 0.032 0.000 1.031 72 T CA -0.514 61.719 62.100 0.221 0.000 0.993 72 T CB 1.417 70.330 68.868 0.075 0.000 1.045 72 T HN 0.383 nan 8.240 nan 0.000 0.454 73 F N 2.267 121.895 119.950 -0.537 0.000 2.495 73 F HA 0.705 5.233 4.527 0.002 0.000 0.327 73 F C -0.443 175.055 175.800 -0.502 0.000 1.103 73 F CA -0.268 57.178 58.000 -0.922 0.000 0.949 73 F CB 1.662 39.443 39.000 -2.032 0.000 1.142 73 F HN 0.461 nan 8.300 nan 0.000 0.457 74 T N 7.068 121.030 114.554 -0.986 0.000 2.876 74 T HA 0.563 4.915 4.350 0.003 0.000 0.289 74 T C -0.598 173.529 174.700 -0.954 0.000 1.014 74 T CA -0.498 61.157 62.100 -0.741 0.000 0.986 74 T CB 1.453 70.068 68.868 -0.422 0.000 1.021 74 T HN 0.420 nan 8.240 nan 0.000 0.458 75 I N 2.781 122.920 120.570 -0.719 0.000 2.354 75 I HA 0.210 4.382 4.170 0.003 0.000 0.286 75 I C 1.464 177.314 176.117 -0.445 0.000 1.007 75 I CA -0.577 60.328 61.300 -0.659 0.000 1.167 75 I CB 1.671 39.339 38.000 -0.554 0.000 1.320 75 I HN 0.777 nan 8.210 nan 0.000 0.458 76 S N 3.084 118.544 115.700 -0.400 0.000 2.453 76 S HA -0.013 4.458 4.470 0.003 0.000 0.231 76 S C 0.686 175.153 174.600 -0.220 0.000 1.005 76 S CA 0.212 58.250 58.200 -0.270 0.000 0.949 76 S CB -0.166 62.900 63.200 -0.223 0.000 0.774 76 S HN 0.691 nan 8.310 nan 0.000 0.510 77 S N 1.005 116.558 115.700 -0.246 0.000 2.750 77 S HA 0.570 5.041 4.470 0.003 0.000 0.276 77 S C -1.024 173.467 174.600 -0.182 0.000 1.165 77 S CA -0.917 57.177 58.200 -0.177 0.000 1.047 77 S CB 1.051 64.170 63.200 -0.134 0.000 1.056 77 S HN 0.249 nan 8.310 nan 0.000 0.481 78 L N 3.480 124.619 121.223 -0.140 0.000 2.462 78 L HA 0.403 4.745 4.340 0.003 0.000 0.272 78 L C -0.229 176.609 176.870 -0.054 0.000 1.166 78 L CA 1.099 55.879 54.840 -0.100 0.000 0.880 78 L CB 0.255 42.279 42.059 -0.058 0.000 1.142 78 L HN 0.726 nan 8.230 nan 0.000 0.473 79 Q N 5.744 125.529 119.800 -0.023 0.000 2.297 79 Q HA 0.435 4.776 4.340 0.003 0.000 0.269 79 Q C -1.895 174.135 176.000 0.051 0.000 1.051 79 Q CA -2.100 53.709 55.803 0.009 0.000 0.869 79 Q CB 0.804 29.549 28.738 0.013 0.000 1.346 79 Q HN 0.354 nan 8.270 nan 0.000 0.457 80 P HA -0.213 nan 4.420 nan 0.000 0.216 80 P C 0.888 178.238 177.300 0.083 0.000 1.150 80 P CA 1.534 64.668 63.100 0.058 0.000 0.843 80 P CB 0.323 32.048 31.700 0.042 0.000 0.787 81 E N -0.789 119.466 120.200 0.092 0.000 2.472 81 E HA -0.150 4.202 4.350 0.003 0.000 0.200 81 E C 0.459 177.164 176.600 0.174 0.000 1.046 81 E CA 1.006 57.475 56.400 0.114 0.000 0.871 81 E CB -0.813 28.952 29.700 0.108 0.000 0.806 81 E HN 0.307 nan 8.360 nan 0.000 0.533 82 D N 0.760 121.288 120.400 0.213 0.000 2.339 82 D HA 0.091 4.732 4.640 0.003 0.000 0.217 82 D C 0.456 176.971 176.300 0.358 0.000 1.050 82 D CA -0.100 54.118 54.000 0.362 0.000 0.856 82 D CB 0.302 41.313 40.800 0.352 0.000 0.922 82 D HN 0.140 nan 8.370 nan 0.000 0.518 83 I N 1.813 122.514 120.570 0.218 0.000 2.587 83 I HA 0.299 4.470 4.170 0.003 0.000 0.284 83 I C 0.748 176.952 176.117 0.145 0.000 1.134 83 I CA 0.012 61.425 61.300 0.187 0.000 1.410 83 I CB -0.438 37.631 38.000 0.114 0.000 1.392 83 I HN -0.096 nan 8.210 nan 0.000 0.545 84 A N 5.200 128.108 122.820 0.147 0.000 2.456 84 A HA 0.589 4.910 4.320 0.003 0.000 0.294 84 A C -0.590 176.975 177.584 -0.032 0.000 1.057 84 A CA -0.636 51.385 52.037 -0.026 0.000 0.623 84 A CB 0.708 19.564 19.000 -0.240 0.000 1.338 84 A HN 0.460 nan 8.150 nan 0.000 0.464 85 T N 1.012 115.481 114.554 -0.141 0.000 2.837 85 T HA 0.623 4.975 4.350 0.003 0.000 0.285 85 T C -1.218 173.294 174.700 -0.313 0.000 0.984 85 T CA 0.404 62.435 62.100 -0.115 0.000 1.049 85 T CB 0.238 69.054 68.868 -0.087 0.000 0.947 85 T HN 0.350 nan 8.240 nan 0.000 0.472 86 Y N 1.951 122.204 120.300 -0.079 0.000 2.409 86 Y HA 0.438 4.990 4.550 0.002 0.000 0.339 86 Y C 0.825 176.658 175.900 -0.112 0.000 1.033 86 Y CA -0.901 57.184 58.100 -0.025 0.000 1.094 86 Y CB 1.345 39.788 38.460 -0.029 0.000 1.210 86 Y HN 0.588 nan 8.280 nan 0.000 0.456 87 H N 1.354 120.620 119.070 0.327 0.000 2.637 87 H HA 0.424 4.981 4.556 0.002 0.000 0.363 87 H C -0.725 174.717 175.328 0.189 0.000 1.131 87 H CA -1.038 55.204 56.048 0.325 0.000 1.183 87 H CB 1.672 31.686 29.762 0.421 0.000 1.637 87 H HN 0.866 nan 8.280 nan 0.000 0.531 88 c N 1.734 120.311 118.600 -0.037 0.000 2.398 88 c HA 0.647 5.218 4.570 0.003 0.000 0.364 88 c C 0.160 174.010 174.090 -0.399 0.000 1.219 88 c CA -0.709 55.209 56.329 -0.685 0.000 2.312 88 c CB 0.912 42.688 42.510 -1.224 0.000 2.428 88 c HN 0.812 nan 8.230 nan 0.000 0.564 89 Q N 1.369 120.820 119.800 -0.582 0.000 2.271 89 Q HA 0.441 4.782 4.340 0.003 0.000 0.268 89 Q C -1.256 174.475 176.000 -0.449 0.000 1.021 89 Q CA -0.137 55.274 55.803 -0.654 0.000 0.802 89 Q CB 1.915 30.160 28.738 -0.821 0.000 1.282 89 Q HN 0.932 nan 8.270 nan 0.000 0.431 90 Q N 2.099 121.688 119.800 -0.350 0.000 2.259 90 Q HA 0.296 4.638 4.340 0.003 0.000 0.249 90 Q C -0.922 174.944 176.000 -0.223 0.000 0.914 90 Q CA -0.147 55.496 55.803 -0.267 0.000 0.904 90 Q CB 0.548 29.164 28.738 -0.204 0.000 1.213 90 Q HN 0.688 nan 8.270 nan 0.000 0.428 91 Y N -0.863 119.177 120.300 -0.433 0.000 2.696 91 Y HA 0.427 4.978 4.550 0.002 0.000 0.255 91 Y C 0.106 175.774 175.900 -0.387 0.000 1.103 91 Y CA -1.130 56.526 58.100 -0.740 0.000 1.126 91 Y CB -0.108 37.737 38.460 -1.024 0.000 1.197 91 Y HN 0.766 nan 8.280 nan 0.000 0.574 92 D N 1.646 121.852 120.400 -0.324 0.000 2.144 92 D HA -0.103 4.539 4.640 0.003 0.000 0.200 92 D C -0.050 176.197 176.300 -0.088 0.000 0.978 92 D CA 1.549 55.400 54.000 -0.249 0.000 0.833 92 D CB 0.299 41.078 40.800 -0.036 0.000 0.961 92 D HN 0.407 nan 8.370 nan 0.000 0.470 93 N N -1.118 117.629 118.700 0.078 0.000 2.452 93 N HA 0.218 4.960 4.740 0.003 0.000 0.277 93 N C -1.668 173.954 175.510 0.186 0.000 1.078 93 N CA -0.536 52.584 53.050 0.117 0.000 0.947 93 N CB 1.155 39.668 38.487 0.043 0.000 1.655 93 N HN -0.108 nan 8.380 nan 0.000 0.490 94 L N 2.879 124.135 121.223 0.055 0.000 2.483 94 L HA 0.335 4.677 4.340 0.003 0.000 0.276 94 L C -1.468 175.373 176.870 -0.048 0.000 1.213 94 L CA -1.192 53.559 54.840 -0.148 0.000 0.843 94 L CB 0.158 42.049 42.059 -0.280 0.000 1.107 94 L HN 0.477 nan 8.230 nan 0.000 0.487 95 P HA 0.051 nan 4.420 nan 0.000 0.276 95 P C -1.143 176.199 177.300 0.071 0.000 1.230 95 P CA -0.315 62.742 63.100 -0.072 0.000 0.776 95 P CB 0.369 32.058 31.700 -0.019 0.000 0.888 96 Y N 1.373 121.674 120.300 0.003 0.000 2.526 96 Y HA 0.224 4.775 4.550 0.002 0.000 0.330 96 Y C 1.556 177.452 175.900 -0.007 0.000 1.156 96 Y CA -0.199 57.888 58.100 -0.022 0.000 1.419 96 Y CB -0.319 38.124 38.460 -0.028 0.000 1.250 96 Y HN 0.333 nan 8.280 nan 0.000 0.540 97 T N 0.586 115.203 114.554 0.104 0.000 2.907 97 T HA 0.780 5.132 4.350 0.003 0.000 0.292 97 T C -0.919 173.770 174.700 -0.018 0.000 1.043 97 T CA -0.895 61.270 62.100 0.108 0.000 1.003 97 T CB 1.534 70.454 68.868 0.086 0.000 1.084 97 T HN 0.235 nan 8.240 nan 0.000 0.483 98 F N 0.081 120.038 119.950 0.012 0.000 2.538 98 F HA 0.678 5.207 4.527 0.003 0.000 0.325 98 F C 1.258 177.079 175.800 0.035 0.000 1.066 98 F CA -0.697 57.307 58.000 0.007 0.000 0.946 98 F CB 1.849 40.833 39.000 -0.027 0.000 1.199 98 F HN 0.996 nan 8.300 nan 0.000 0.473 99 G N 0.439 109.391 108.800 0.252 0.000 2.634 99 G HA2 0.157 4.119 3.960 0.003 0.000 0.255 99 G HA3 0.157 4.119 3.960 0.003 0.000 0.255 99 G C 0.153 175.241 174.900 0.314 0.000 1.205 99 G CA -0.384 44.846 45.100 0.218 0.000 0.884 99 G HN 0.778 nan 8.290 nan 0.000 0.549 100 Q N -0.435 119.495 119.800 0.216 0.000 2.472 100 Q HA 0.273 4.615 4.340 0.003 0.000 0.208 100 Q C 1.183 177.297 176.000 0.191 0.000 0.958 100 Q CA 0.658 56.578 55.803 0.195 0.000 0.932 100 Q CB 0.149 28.961 28.738 0.124 0.000 1.007 100 Q HN 1.038 nan 8.270 nan 0.000 0.508 101 G N 0.090 108.962 108.800 0.121 0.000 2.712 101 G HA2 -0.152 3.810 3.960 0.003 0.000 0.686 101 G HA3 -0.152 3.810 3.960 0.003 0.000 0.686 101 G C -0.663 174.203 174.900 -0.056 0.000 1.181 101 G CA -0.776 44.167 45.100 -0.261 0.000 0.762 101 G HN 0.003 nan 8.290 nan 0.000 0.641 102 T N 2.042 116.580 114.554 -0.028 0.000 2.815 102 T HA 0.523 4.875 4.350 0.003 0.000 0.289 102 T C 0.224 174.986 174.700 0.103 0.000 1.000 102 T CA -0.555 61.594 62.100 0.083 0.000 0.958 102 T CB 1.536 70.500 68.868 0.159 0.000 0.944 102 T HN 0.701 nan 8.240 nan 0.000 0.442 103 K N 4.521 124.968 120.400 0.079 0.000 2.227 103 K HA 0.501 4.822 4.320 0.003 0.000 0.280 103 K C -0.643 176.028 176.600 0.119 0.000 1.041 103 K CA -0.601 55.739 56.287 0.089 0.000 0.905 103 K CB 0.499 33.032 32.500 0.054 0.000 1.068 103 K HN 0.520 nan 8.250 nan 0.000 0.470 104 L N 4.153 125.476 121.223 0.166 0.000 2.325 104 L HA 0.425 4.767 4.340 0.003 0.000 0.279 104 L C 0.025 176.961 176.870 0.108 0.000 1.054 104 L CA -0.632 54.297 54.840 0.148 0.000 0.804 104 L CB 1.460 43.647 42.059 0.213 0.000 1.200 104 L HN 0.788 nan 8.230 nan 0.000 0.436 105 E N 2.323 122.570 120.200 0.078 0.000 2.393 105 E HA 0.514 4.866 4.350 0.003 0.000 0.273 105 E C -1.251 175.379 176.600 0.050 0.000 0.918 105 E CA -0.930 55.507 56.400 0.062 0.000 0.773 105 E CB 2.056 31.785 29.700 0.048 0.000 1.275 105 E HN 0.260 nan 8.360 nan 0.000 0.451 106 I N 2.476 123.072 120.570 0.043 0.000 2.441 106 I HA 0.134 4.305 4.170 0.003 0.000 0.287 106 I C 0.911 177.042 176.117 0.024 0.000 1.049 106 I CA -0.249 61.070 61.300 0.032 0.000 1.381 106 I CB 0.751 38.769 38.000 0.029 0.000 1.409 106 I HN 0.748 nan 8.210 nan 0.000 0.523 107 K N 0.000 120.411 120.400 0.018 0.000 2.780 107 K HA 0.000 4.322 4.320 0.003 0.000 0.191 107 K CA 0.000 56.295 56.287 0.014 0.000 0.838 107 K CB 0.000 32.505 32.500 0.009 0.000 1.064 107 K HN 0.000 nan 8.250 nan 0.000 0.543