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 3bwa_1_B DATA FIRST_RESID 0 DATA SEQUENCE MIQRTPKIQV YSRHPAENGK SNFLNcYVSG FHPSDIEVDL LKNGERIEKV DATA SEQUENCE EHSDLSFSKD WSFYLLYYTE FTPTEKDEYA cRVNHVTLSQ PKIVKWDRDM 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.305 176.300 0.009 0.000 1.140 0 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 0 M CB 0.000 32.599 32.600 -0.001 0.000 1.302 1 I N 1.926 122.495 120.570 -0.002 0.000 2.385 1 I HA 0.465 4.635 4.170 -0.001 0.000 0.294 1 I C -0.149 175.996 176.117 0.046 0.000 0.988 1 I CA -0.007 61.301 61.300 0.015 0.000 1.265 1 I CB 1.376 39.374 38.000 -0.003 0.000 1.388 1 I HN 0.734 nan 8.210 nan 0.000 0.480 2 Q N 5.193 125.046 119.800 0.088 0.000 2.351 2 Q HA 0.646 4.985 4.340 -0.001 0.000 0.273 2 Q C -0.831 175.276 176.000 0.179 0.000 1.077 2 Q CA -0.951 54.954 55.803 0.170 0.000 0.843 2 Q CB 2.922 31.769 28.738 0.182 0.000 1.367 2 Q HN 0.451 nan 8.270 nan 0.000 0.449 3 R N 0.310 120.967 120.500 0.261 0.000 2.561 3 R HA 0.404 4.743 4.340 -0.001 0.000 0.297 3 R C -0.861 175.560 176.300 0.201 0.000 0.969 3 R CA -0.485 55.737 56.100 0.203 0.000 0.879 3 R CB 2.258 32.666 30.300 0.181 0.000 1.178 3 R HN 0.452 nan 8.270 nan 0.000 0.445 4 T N 3.746 118.374 114.554 0.124 0.000 2.909 4 T HA 0.331 4.681 4.350 -0.001 0.000 0.289 4 T C -2.207 172.495 174.700 0.002 0.000 1.005 4 T CA -1.794 60.333 62.100 0.045 0.000 1.084 4 T CB 0.824 69.734 68.868 0.070 0.000 0.975 4 T HN 0.321 nan 8.240 nan 0.000 0.509 5 P HA 0.248 nan 4.420 nan 0.000 0.275 5 P C -0.782 176.523 177.300 0.010 0.000 1.227 5 P CA -0.375 62.707 63.100 -0.031 0.000 0.781 5 P CB 0.612 32.141 31.700 -0.285 0.000 0.906 6 K N 2.586 123.022 120.400 0.060 0.000 2.237 6 K HA 0.503 4.822 4.320 -0.001 0.000 0.270 6 K C 0.054 176.678 176.600 0.040 0.000 1.015 6 K CA -0.364 55.954 56.287 0.051 0.000 0.949 6 K CB 0.461 33.000 32.500 0.065 0.000 0.976 6 K HN 0.447 nan 8.250 nan 0.000 0.472 7 I N 2.052 122.658 120.570 0.060 0.000 2.534 7 I HA 0.185 4.355 4.170 -0.001 0.000 0.288 7 I C -0.820 175.387 176.117 0.151 0.000 1.077 7 I CA -0.670 60.680 61.300 0.083 0.000 1.051 7 I CB 2.043 40.068 38.000 0.043 0.000 1.234 7 I HN 0.428 nan 8.210 nan 0.000 0.425 8 Q N 5.047 124.999 119.800 0.252 0.000 2.356 8 Q HA 0.702 5.041 4.340 -0.001 0.000 0.270 8 Q C -1.413 174.860 176.000 0.454 0.000 1.058 8 Q CA -0.927 55.075 55.803 0.331 0.000 0.802 8 Q CB 3.711 32.639 28.738 0.317 0.000 1.303 8 Q HN 0.396 nan 8.270 nan 0.000 0.444 9 V N 3.285 123.453 119.914 0.424 0.000 2.487 9 V HA 0.656 4.775 4.120 -0.001 0.000 0.298 9 V C -1.024 175.392 176.094 0.538 0.000 1.028 9 V CA -0.689 61.815 62.300 0.340 0.000 0.860 9 V CB 0.554 32.524 31.823 0.245 0.000 0.991 9 V HN 0.796 nan 8.190 nan 0.000 0.427 10 Y N 1.570 121.976 120.300 0.177 0.000 2.741 10 Y HA 0.759 5.308 4.550 -0.001 0.000 0.339 10 Y C -0.359 175.556 175.900 0.025 0.000 1.226 10 Y CA -1.094 57.165 58.100 0.266 0.000 1.072 10 Y CB 1.066 39.653 38.460 0.210 0.000 1.331 10 Y HN 0.553 nan 8.280 nan 0.000 0.453 11 S N 0.662 116.521 115.700 0.265 0.000 2.651 11 S HA 0.460 4.929 4.470 -0.001 0.000 0.291 11 S C 0.639 175.332 174.600 0.156 0.000 1.141 11 S CA -0.557 57.698 58.200 0.092 0.000 1.027 11 S CB 2.250 65.635 63.200 0.307 0.000 1.043 11 S HN 1.017 nan 8.310 nan 0.000 0.530 12 R N 0.553 121.076 120.500 0.038 0.000 2.066 12 R HA -0.037 4.302 4.340 -0.001 0.000 0.232 12 R C 0.100 176.288 176.300 -0.187 0.000 1.131 12 R CA 1.166 57.188 56.100 -0.129 0.000 0.955 12 R CB -0.192 29.918 30.300 -0.316 0.000 0.851 12 R HN 0.774 nan 8.270 nan 0.000 0.432 13 H N -0.243 118.932 119.070 0.176 0.000 2.616 13 H HA 0.343 4.898 4.556 -0.001 0.000 0.353 13 H C -2.300 173.127 175.328 0.165 0.000 1.170 13 H CA -2.901 53.231 56.048 0.141 0.000 1.212 13 H CB 1.152 30.983 29.762 0.114 0.000 1.653 13 H HN 0.058 nan 8.280 nan 0.000 0.537 14 P HA 0.001 nan 4.420 nan 0.000 0.262 14 P C -0.551 176.879 177.300 0.217 0.000 1.182 14 P CA 0.039 63.268 63.100 0.215 0.000 0.761 14 P CB 0.310 32.099 31.700 0.147 0.000 0.795 15 A N 3.160 126.137 122.820 0.263 0.000 2.492 15 A HA 0.170 4.489 4.320 -0.001 0.000 0.254 15 A C 0.311 177.984 177.584 0.148 0.000 1.091 15 A CA 0.136 52.334 52.037 0.268 0.000 0.768 15 A CB -0.420 18.868 19.000 0.480 0.000 1.028 15 A HN 0.592 nan 8.150 nan 0.000 0.498 16 E N 3.417 123.666 120.200 0.082 0.000 2.216 16 E HA 0.184 4.534 4.350 -0.001 0.000 0.260 16 E C -0.913 175.695 176.600 0.014 0.000 0.880 16 E CA -0.863 55.563 56.400 0.043 0.000 0.765 16 E CB 0.621 30.334 29.700 0.022 0.000 1.174 16 E HN 0.721 nan 8.360 nan 0.000 0.417 17 N N 2.515 121.234 118.700 0.031 0.000 2.359 17 N HA 0.045 4.785 4.740 -0.001 0.000 0.261 17 N C 0.905 176.409 175.510 -0.009 0.000 1.267 17 N CA 1.710 54.773 53.050 0.021 0.000 0.864 17 N CB 1.003 39.513 38.487 0.038 0.000 1.063 17 N HN 0.915 nan 8.380 nan 0.000 0.474 18 G N 1.104 109.885 108.800 -0.032 0.000 2.195 18 G HA2 -0.289 3.671 3.960 -0.001 0.000 0.246 18 G HA3 -0.289 3.671 3.960 -0.001 0.000 0.246 18 G C -0.013 174.847 174.900 -0.065 0.000 0.984 18 G CA 0.650 45.726 45.100 -0.040 0.000 0.633 18 G HN 0.762 nan 8.290 nan 0.000 0.525 19 K N 0.233 120.580 120.400 -0.088 0.000 2.221 19 K HA 0.745 5.065 4.320 -0.001 0.000 0.258 19 K C 0.151 176.657 176.600 -0.157 0.000 0.944 19 K CA -0.084 56.145 56.287 -0.096 0.000 0.823 19 K CB 1.999 34.460 32.500 -0.065 0.000 1.113 19 K HN 0.235 nan 8.250 nan 0.000 0.431 20 S N 2.236 117.851 115.700 -0.143 0.000 2.558 20 S HA 0.046 4.516 4.470 -0.001 0.000 0.288 20 S C -0.377 174.132 174.600 -0.152 0.000 1.318 20 S CA -0.092 57.998 58.200 -0.183 0.000 1.056 20 S CB -0.106 63.011 63.200 -0.139 0.000 0.853 20 S HN 0.815 nan 8.310 nan 0.000 0.505 21 N N 1.603 120.176 118.700 -0.210 0.000 3.344 21 N HA 0.491 5.230 4.740 -0.001 0.000 0.296 21 N C -2.069 173.441 175.510 -0.001 0.000 1.571 21 N CA -0.588 52.470 53.050 0.013 0.000 0.844 21 N CB 0.753 39.199 38.487 -0.069 0.000 1.718 21 N HN 0.519 nan 8.380 nan 0.000 0.589 22 F N 0.871 120.958 119.950 0.229 0.000 2.529 22 F HA 0.494 5.020 4.527 -0.001 0.000 0.320 22 F C -0.115 175.612 175.800 -0.121 0.000 1.118 22 F CA -0.789 57.276 58.000 0.109 0.000 0.915 22 F CB 1.653 40.650 39.000 -0.005 0.000 1.161 22 F HN 0.219 nan 8.300 nan 0.000 0.445 23 L N 5.074 126.073 121.223 -0.373 0.000 2.264 23 L HA 0.512 4.852 4.340 -0.001 0.000 0.289 23 L C -0.918 175.687 176.870 -0.443 0.000 1.044 23 L CA -0.164 54.108 54.840 -0.947 0.000 0.807 23 L CB 0.299 41.403 42.059 -1.592 0.000 1.192 23 L HN 0.449 nan 8.230 nan 0.000 0.425 24 N N 3.702 122.082 118.700 -0.534 0.000 2.362 24 N HA 0.413 5.153 4.740 -0.001 0.000 0.298 24 N C -1.434 173.849 175.510 -0.379 0.000 1.048 24 N CA -0.324 52.450 53.050 -0.459 0.000 0.858 24 N CB 1.876 39.801 38.487 -0.937 0.000 1.218 24 N HN 0.633 nan 8.380 nan 0.000 0.488 25 c N 3.606 122.173 118.600 -0.055 0.000 2.322 25 c HA 0.455 5.025 4.570 -0.001 0.000 0.324 25 c C -1.051 173.229 174.090 0.318 0.000 1.249 25 c CA -0.737 55.651 56.329 0.099 0.000 1.453 25 c CB -1.144 41.400 42.510 0.057 0.000 2.145 25 c HN 0.670 nan 8.230 nan 0.000 0.466 26 Y N 6.735 127.197 120.300 0.269 0.000 2.342 26 Y HA 0.589 5.139 4.550 -0.001 0.000 0.338 26 Y C -0.109 175.961 175.900 0.284 0.000 0.965 26 Y CA -0.655 57.644 58.100 0.331 0.000 1.159 26 Y CB 1.278 39.985 38.460 0.411 0.000 1.157 26 Y HN 0.681 nan 8.280 nan 0.000 0.486 27 V N 3.515 123.428 119.914 -0.001 0.000 2.513 27 V HA 0.952 5.072 4.120 -0.001 0.000 0.299 27 V C -0.488 175.611 176.094 0.008 0.000 1.035 27 V CA -0.289 61.999 62.300 -0.021 0.000 0.889 27 V CB 0.912 32.699 31.823 -0.059 0.000 0.988 27 V HN 0.851 nan 8.190 nan 0.000 0.440 28 S N 1.535 117.297 115.700 0.103 0.000 2.625 28 S HA 0.823 5.293 4.470 -0.001 0.000 0.271 28 S C 0.581 175.309 174.600 0.212 0.000 1.161 28 S CA 0.064 58.324 58.200 0.098 0.000 0.820 28 S CB 1.147 64.219 63.200 -0.212 0.000 1.137 28 S HN 2.633 nan 8.310 nan 0.000 0.470 29 G N 0.287 109.145 108.800 0.096 0.000 2.155 29 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.257 29 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.257 29 G C -0.180 174.804 174.900 0.140 0.000 0.983 29 G CA 0.658 45.813 45.100 0.091 0.000 0.676 29 G HN 1.676 nan 8.290 nan 0.000 0.528 30 F N -0.901 119.095 119.950 0.076 0.000 2.440 30 F HA 0.906 5.433 4.527 -0.001 0.000 0.328 30 F C 0.108 176.085 175.800 0.295 0.000 1.070 30 F CA -1.630 56.392 58.000 0.037 0.000 1.011 30 F CB 1.477 40.318 39.000 -0.265 0.000 1.226 30 F HN 0.168 nan 8.300 nan 0.000 0.491 31 H N 1.531 120.850 119.070 0.415 0.000 3.129 31 H HA 0.307 4.862 4.556 -0.001 0.000 0.342 31 H C -3.029 172.584 175.328 0.475 0.000 1.092 31 H CA -1.457 54.860 56.048 0.449 0.000 1.310 31 H CB 3.026 32.919 29.762 0.219 0.000 1.932 31 H HN 0.491 nan 8.280 nan 0.000 0.507 32 P HA 0.060 nan 4.420 nan 0.000 0.293 32 P C 0.632 178.042 177.300 0.184 0.000 1.298 32 P CA -0.130 63.071 63.100 0.168 0.000 0.757 32 P CB 0.919 32.681 31.700 0.102 0.000 1.262 33 S N -2.650 112.885 115.700 -0.276 0.000 2.470 33 S HA 0.002 4.472 4.470 -0.001 0.000 0.225 33 S C 0.510 175.094 174.600 -0.026 0.000 1.006 33 S CA 0.195 58.087 58.200 -0.512 0.000 0.934 33 S CB -0.855 61.520 63.200 -1.375 0.000 0.778 33 S HN 0.300 nan 8.310 nan 0.000 0.517 34 D N 1.660 122.038 120.400 -0.037 0.000 2.458 34 D HA 0.480 5.120 4.640 -0.001 0.000 0.243 34 D C -0.483 175.835 176.300 0.030 0.000 1.146 34 D CA 0.527 54.509 54.000 -0.030 0.000 0.877 34 D CB 0.725 41.481 40.800 -0.072 0.000 1.176 34 D HN 0.411 nan 8.370 nan 0.000 0.461 35 I N 0.866 121.422 120.570 -0.024 0.000 2.842 35 I HA 0.169 4.339 4.170 -0.001 0.000 0.297 35 I C -1.451 174.591 176.117 -0.125 0.000 1.380 35 I CA -0.659 60.586 61.300 -0.092 0.000 1.018 35 I CB 2.141 39.938 38.000 -0.339 0.000 1.311 35 I HN 0.153 nan 8.210 nan 0.000 0.439 36 E N 6.144 126.250 120.200 -0.157 0.000 2.165 36 E HA 0.630 4.980 4.350 -0.001 0.000 0.266 36 E C -1.988 174.444 176.600 -0.281 0.000 0.889 36 E CA -0.601 55.696 56.400 -0.172 0.000 0.756 36 E CB 1.933 31.565 29.700 -0.113 0.000 1.131 36 E HN 0.400 nan 8.360 nan 0.000 0.411 37 V N 4.623 124.274 119.914 -0.438 0.000 2.531 37 V HA 0.360 4.479 4.120 -0.001 0.000 0.301 37 V C -0.788 175.048 176.094 -0.430 0.000 1.034 37 V CA -0.927 61.007 62.300 -0.609 0.000 0.865 37 V CB 1.918 32.939 31.823 -1.336 0.000 0.995 37 V HN 0.710 nan 8.190 nan 0.000 0.424 38 D N 4.012 124.261 120.400 -0.252 0.000 2.350 38 D HA 0.612 5.251 4.640 -0.001 0.000 0.245 38 D C -0.608 175.631 176.300 -0.102 0.000 1.036 38 D CA -0.294 53.624 54.000 -0.135 0.000 0.848 38 D CB 2.774 43.525 40.800 -0.082 0.000 1.307 38 D HN 0.303 nan 8.370 nan 0.000 0.469 39 L N 1.654 122.845 121.223 -0.054 0.000 2.309 39 L HA 0.494 4.834 4.340 -0.001 0.000 0.282 39 L C -0.229 176.646 176.870 0.009 0.000 1.036 39 L CA -0.729 54.096 54.840 -0.025 0.000 0.806 39 L CB 1.033 43.073 42.059 -0.032 0.000 1.220 39 L HN 0.110 nan 8.230 nan 0.000 0.429 40 L N 3.420 124.664 121.223 0.036 0.000 2.346 40 L HA 0.561 4.901 4.340 -0.001 0.000 0.274 40 L C -0.365 176.534 176.870 0.049 0.000 1.007 40 L CA -0.672 54.187 54.840 0.032 0.000 0.818 40 L CB 2.083 44.149 42.059 0.011 0.000 1.284 40 L HN 0.525 nan 8.230 nan 0.000 0.424 41 K N 3.098 123.484 120.400 -0.022 0.000 2.394 41 K HA 0.283 4.602 4.320 -0.001 0.000 0.260 41 K C -0.389 176.103 176.600 -0.180 0.000 0.967 41 K CA -0.510 55.648 56.287 -0.215 0.000 0.855 41 K CB 0.757 33.193 32.500 -0.107 0.000 1.101 41 K HN 0.636 nan 8.250 nan 0.000 0.433 42 N N 3.273 121.837 118.700 -0.226 0.000 2.716 42 N HA -0.231 4.508 4.740 -0.001 0.000 0.250 42 N C 0.554 176.025 175.510 -0.065 0.000 1.033 42 N CA 1.535 54.512 53.050 -0.121 0.000 0.727 42 N CB -1.208 37.216 38.487 -0.105 0.000 0.950 42 N HN 1.116 nan 8.380 nan 0.000 0.541 43 G N -1.209 107.561 108.800 -0.050 0.000 2.199 43 G HA2 -0.324 3.635 3.960 -0.001 0.000 0.254 43 G HA3 -0.324 3.635 3.960 -0.001 0.000 0.254 43 G C -0.163 174.724 174.900 -0.022 0.000 0.982 43 G CA 0.675 45.759 45.100 -0.026 0.000 0.632 43 G HN 0.569 nan 8.290 nan 0.000 0.529 44 E N 0.547 120.731 120.200 -0.026 0.000 2.204 44 E HA 0.502 4.852 4.350 -0.001 0.000 0.276 44 E C 0.369 176.964 176.600 -0.008 0.000 0.974 44 E CA -0.966 55.425 56.400 -0.016 0.000 0.815 44 E CB 1.111 30.802 29.700 -0.015 0.000 1.119 44 E HN 0.239 nan 8.360 nan 0.000 0.393 45 R N 2.114 122.610 120.500 -0.006 0.000 2.522 45 R HA 0.099 4.439 4.340 -0.001 0.000 0.284 45 R C 0.004 176.310 176.300 0.009 0.000 1.032 45 R CA 0.194 56.292 56.100 -0.002 0.000 1.049 45 R CB 0.130 30.426 30.300 -0.007 0.000 0.956 45 R HN 0.423 nan 8.270 nan 0.000 0.422 46 I N 3.237 123.818 120.570 0.019 0.000 2.416 46 I HA -0.046 4.123 4.170 -0.001 0.000 0.288 46 I C 1.550 177.678 176.117 0.017 0.000 1.051 46 I CA 0.230 61.547 61.300 0.029 0.000 1.375 46 I CB 1.049 39.075 38.000 0.045 0.000 1.407 46 I HN 0.628 nan 8.210 nan 0.000 0.516 47 E N 4.784 124.994 120.200 0.016 0.000 2.046 47 E HA -0.067 4.282 4.350 -0.001 0.000 0.190 47 E C 0.187 176.792 176.600 0.009 0.000 0.982 47 E CA 0.984 57.390 56.400 0.011 0.000 0.800 47 E CB 0.199 29.905 29.700 0.009 0.000 0.756 47 E HN 0.473 nan 8.360 nan 0.000 0.449 48 K N 1.647 122.050 120.400 0.005 0.000 2.244 48 K HA 0.276 4.596 4.320 -0.001 0.000 0.263 48 K C -1.189 175.399 176.600 -0.020 0.000 1.103 48 K CA -0.195 56.088 56.287 -0.007 0.000 0.966 48 K CB 1.499 33.996 32.500 -0.006 0.000 1.429 48 K HN -0.126 nan 8.250 nan 0.000 0.434 49 V N 2.831 122.733 119.914 -0.020 0.000 2.540 49 V HA 0.244 4.364 4.120 -0.001 0.000 0.302 49 V C -0.097 175.928 176.094 -0.115 0.000 1.035 49 V CA -0.892 61.381 62.300 -0.045 0.000 0.873 49 V CB 1.871 33.722 31.823 0.046 0.000 0.992 49 V HN 0.645 nan 8.190 nan 0.000 0.428 50 E N 3.608 123.580 120.200 -0.379 0.000 2.232 50 E HA 0.609 4.958 4.350 -0.001 0.000 0.265 50 E C -1.033 175.181 176.600 -0.643 0.000 1.001 50 E CA -0.697 55.366 56.400 -0.560 0.000 0.870 50 E CB 1.827 31.096 29.700 -0.718 0.000 1.175 50 E HN 0.906 nan 8.360 nan 0.000 0.407 51 H N -1.850 116.946 119.070 -0.457 0.000 2.980 51 H HA 0.384 4.939 4.556 -0.001 0.000 0.367 51 H C -0.804 174.470 175.328 -0.090 0.000 1.206 51 H CA -1.016 54.781 56.048 -0.419 0.000 1.126 51 H CB 1.133 30.258 29.762 -1.061 0.000 1.838 51 H HN 0.533 nan 8.280 nan 0.000 0.552 52 S N 1.145 116.943 115.700 0.163 0.000 2.608 52 S HA 0.069 4.538 4.470 -0.001 0.000 0.261 52 S C -0.161 174.533 174.600 0.156 0.000 1.314 52 S CA -0.706 57.585 58.200 0.151 0.000 0.992 52 S CB 0.575 63.889 63.200 0.190 0.000 0.935 52 S HN 0.593 nan 8.310 nan 0.000 0.564 53 D N 0.777 121.231 120.400 0.090 0.000 2.345 53 D HA 0.207 4.847 4.640 -0.001 0.000 0.247 53 D C 0.033 176.362 176.300 0.049 0.000 1.108 53 D CA -0.371 53.672 54.000 0.071 0.000 0.894 53 D CB 0.579 41.399 40.800 0.033 0.000 1.203 53 D HN 0.479 nan 8.370 nan 0.000 0.430 54 L N 2.014 123.266 121.223 0.048 0.000 2.559 54 L HA 0.085 4.425 4.340 -0.001 0.000 0.274 54 L C 0.201 177.064 176.870 -0.011 0.000 1.205 54 L CA 1.045 55.896 54.840 0.019 0.000 0.907 54 L CB 0.141 42.211 42.059 0.018 0.000 1.153 54 L HN 0.273 nan 8.230 nan 0.000 0.490 55 S N 3.746 119.341 115.700 -0.175 0.000 2.720 55 S HA 0.889 5.359 4.470 -0.001 0.000 0.287 55 S C -1.174 173.199 174.600 -0.378 0.000 1.168 55 S CA -0.432 57.566 58.200 -0.337 0.000 0.832 55 S CB 0.934 63.842 63.200 -0.486 0.000 1.166 55 S HN 0.537 nan 8.310 nan 0.000 0.493 56 F N -0.800 118.961 119.950 -0.316 0.000 2.686 56 F HA 0.823 5.349 4.527 -0.001 0.000 0.311 56 F C -0.311 175.514 175.800 0.041 0.000 1.128 56 F CA -0.927 56.945 58.000 -0.213 0.000 0.946 56 F CB 0.848 39.621 39.000 -0.379 0.000 1.336 56 F HN 0.384 nan 8.300 nan 0.000 0.457 57 S N 0.359 116.234 115.700 0.292 0.000 2.713 57 S HA 0.330 4.799 4.470 -0.001 0.000 0.277 57 S C 0.846 175.427 174.600 -0.032 0.000 1.168 57 S CA -0.911 57.371 58.200 0.137 0.000 0.994 57 S CB 1.325 64.589 63.200 0.106 0.000 1.054 57 S HN 0.692 nan 8.310 nan 0.000 0.555 58 K N 0.905 121.224 120.400 -0.135 0.000 2.209 58 K HA -0.128 4.192 4.320 -0.001 0.000 0.204 58 K C 0.768 177.092 176.600 -0.460 0.000 1.048 58 K CA 1.446 57.553 56.287 -0.300 0.000 0.940 58 K CB -0.242 32.139 32.500 -0.198 0.000 0.729 58 K HN 0.611 nan 8.250 nan 0.000 0.451 59 D N -1.458 118.785 120.400 -0.262 0.000 2.319 59 D HA -0.114 4.526 4.640 -0.001 0.000 0.230 59 D C -0.168 176.081 176.300 -0.084 0.000 1.094 59 D CA -0.138 53.751 54.000 -0.185 0.000 0.856 59 D CB -0.457 40.319 40.800 -0.041 0.000 0.915 59 D HN 0.350 nan 8.370 nan 0.000 0.517 60 W N -0.004 121.262 121.300 -0.057 0.000 1.828 60 W HA -0.291 4.369 4.660 -0.001 0.000 0.253 60 W C 0.388 176.681 176.519 -0.375 0.000 1.019 60 W CA 0.500 57.684 57.345 -0.267 0.000 0.447 60 W CB -2.469 26.787 29.460 -0.340 0.000 2.033 60 W HN 0.203 nan 8.180 nan 0.000 1.268 61 S N 0.678 116.353 115.700 -0.043 0.000 2.580 61 S HA 0.603 5.072 4.470 -0.001 0.000 0.274 61 S C -0.170 174.255 174.600 -0.291 0.000 1.329 61 S CA -0.641 57.483 58.200 -0.126 0.000 1.036 61 S CB 0.884 64.081 63.200 -0.005 0.000 0.919 61 S HN 0.061 nan 8.310 nan 0.000 0.515 62 F N 1.549 121.279 119.950 -0.366 0.000 2.370 62 F HA 0.557 5.083 4.527 -0.001 0.000 0.324 62 F C 0.233 175.680 175.800 -0.588 0.000 1.116 62 F CA -0.607 57.050 58.000 -0.572 0.000 1.123 62 F CB 0.749 39.182 39.000 -0.946 0.000 1.238 62 F HN 0.756 nan 8.300 nan 0.000 0.536 63 Y N -0.448 119.826 120.300 -0.043 0.000 2.534 63 Y HA 0.839 5.388 4.550 -0.001 0.000 0.345 63 Y C -2.018 174.024 175.900 0.236 0.000 1.031 63 Y CA -1.888 56.248 58.100 0.058 0.000 1.022 63 Y CB 1.135 39.618 38.460 0.038 0.000 1.292 63 Y HN 0.464 nan 8.280 nan 0.000 0.459 64 L N 3.722 125.224 121.223 0.465 0.000 2.466 64 L HA 0.526 4.866 4.340 -0.001 0.000 0.258 64 L C -1.683 175.492 176.870 0.508 0.000 0.973 64 L CA -1.083 54.005 54.840 0.414 0.000 0.826 64 L CB 2.598 44.866 42.059 0.350 0.000 1.372 64 L HN 0.734 nan 8.230 nan 0.000 0.409 65 L N 2.204 123.701 121.223 0.456 0.000 2.305 65 L HA 0.523 4.862 4.340 -0.001 0.000 0.284 65 L C -1.351 175.728 176.870 0.348 0.000 1.013 65 L CA 0.080 55.209 54.840 0.482 0.000 0.819 65 L CB 0.930 43.211 42.059 0.371 0.000 1.227 65 L HN 0.285 nan 8.230 nan 0.000 0.417 66 Y N 5.415 125.894 120.300 0.299 0.000 2.342 66 Y HA 0.609 5.159 4.550 -0.001 0.000 0.334 66 Y C -0.673 175.349 175.900 0.203 0.000 1.067 66 Y CA -0.205 58.015 58.100 0.201 0.000 1.128 66 Y CB 1.498 40.005 38.460 0.079 0.000 1.200 66 Y HN 0.613 nan 8.280 nan 0.000 0.464 67 Y N -0.677 119.701 120.300 0.129 0.000 2.552 67 Y HA 0.799 5.348 4.550 -0.001 0.000 0.337 67 Y C -1.039 174.923 175.900 0.103 0.000 1.094 67 Y CA -1.304 56.831 58.100 0.058 0.000 1.028 67 Y CB 1.496 39.967 38.460 0.019 0.000 1.321 67 Y HN 0.538 nan 8.280 nan 0.000 0.456 68 T N -1.267 113.403 114.554 0.192 0.000 2.868 68 T HA 0.446 4.795 4.350 -0.001 0.000 0.306 68 T C -1.110 173.624 174.700 0.057 0.000 1.224 68 T CA -1.127 61.037 62.100 0.107 0.000 1.012 68 T CB 2.063 70.919 68.868 -0.020 0.000 1.221 68 T HN 0.775 nan 8.240 nan 0.000 0.499 69 E N 0.942 121.056 120.200 -0.143 0.000 2.392 69 E HA 0.516 4.865 4.350 -0.001 0.000 0.264 69 E C -0.666 175.869 176.600 -0.109 0.000 1.024 69 E CA -0.336 55.794 56.400 -0.450 0.000 0.903 69 E CB 0.550 29.994 29.700 -0.426 0.000 0.963 69 E HN 0.624 nan 8.360 nan 0.000 0.432 70 F N -1.320 118.384 119.950 -0.410 0.000 2.668 70 F HA 0.489 5.015 4.527 -0.001 0.000 0.309 70 F C -1.135 174.494 175.800 -0.285 0.000 1.117 70 F CA -0.994 56.800 58.000 -0.344 0.000 0.951 70 F CB 1.727 40.383 39.000 -0.574 0.000 1.323 70 F HN 0.054 nan 8.300 nan 0.000 0.451 71 T N 3.843 118.132 114.554 -0.442 0.000 2.893 71 T HA 0.371 4.721 4.350 -0.001 0.000 0.324 71 T C -2.749 171.682 174.700 -0.447 0.000 1.082 71 T CA -1.259 60.554 62.100 -0.478 0.000 0.983 71 T CB 0.976 69.729 68.868 -0.192 0.000 1.005 71 T HN 0.375 nan 8.240 nan 0.000 0.475 72 P HA 0.260 nan 4.420 nan 0.000 0.269 72 P C -0.092 177.236 177.300 0.047 0.000 1.209 72 P CA -0.121 62.863 63.100 -0.193 0.000 0.776 72 P CB 0.707 32.349 31.700 -0.095 0.000 0.876 73 T N -2.236 112.439 114.554 0.202 0.000 2.831 73 T HA 0.313 4.662 4.350 -0.001 0.000 0.287 73 T C 1.008 175.800 174.700 0.153 0.000 1.070 73 T CA -0.684 61.497 62.100 0.135 0.000 1.010 73 T CB 1.294 70.228 68.868 0.110 0.000 1.264 73 T HN 0.286 nan 8.240 nan 0.000 0.532 74 E N 0.246 120.503 120.200 0.095 0.000 2.106 74 E HA -0.067 4.282 4.350 -0.001 0.000 0.192 74 E C 1.743 178.391 176.600 0.080 0.000 0.984 74 E CA 1.007 57.453 56.400 0.075 0.000 0.806 74 E CB -0.000 29.727 29.700 0.046 0.000 0.750 74 E HN 0.547 nan 8.360 nan 0.000 0.458 75 K N 0.256 120.702 120.400 0.077 0.000 2.313 75 K HA 0.052 4.371 4.320 -0.001 0.000 0.197 75 K C 0.122 176.758 176.600 0.060 0.000 1.061 75 K CA -0.017 56.304 56.287 0.056 0.000 0.980 75 K CB 0.427 32.947 32.500 0.034 0.000 0.888 75 K HN -0.009 nan 8.250 nan 0.000 0.502 76 D N 2.906 123.357 120.400 0.085 0.000 2.458 76 D HA 0.012 4.651 4.640 -0.001 0.000 0.243 76 D C -0.416 175.900 176.300 0.027 0.000 1.146 76 D CA 0.749 54.759 54.000 0.016 0.000 0.877 76 D CB 0.785 41.612 40.800 0.046 0.000 1.176 76 D HN 0.091 nan 8.370 nan 0.000 0.461 77 E N 1.630 121.754 120.200 -0.126 0.000 2.151 77 E HA 0.314 4.664 4.350 -0.001 0.000 0.275 77 E C -0.795 175.689 176.600 -0.195 0.000 0.936 77 E CA -0.602 55.786 56.400 -0.020 0.000 0.777 77 E CB 1.207 30.908 29.700 0.001 0.000 1.108 77 E HN 0.334 nan 8.360 nan 0.000 0.401 78 Y N 0.865 121.331 120.300 0.278 0.000 2.509 78 Y HA 0.729 5.278 4.550 -0.001 0.000 0.341 78 Y C 0.133 176.141 175.900 0.179 0.000 1.038 78 Y CA -0.728 57.487 58.100 0.192 0.000 1.089 78 Y CB 2.208 40.747 38.460 0.131 0.000 1.241 78 Y HN 0.588 nan 8.280 nan 0.000 0.468 79 A N 0.485 123.444 122.820 0.232 0.000 2.610 79 A HA 0.711 5.030 4.320 -0.001 0.000 0.291 79 A C -1.560 176.068 177.584 0.074 0.000 1.086 79 A CA -0.739 51.389 52.037 0.151 0.000 0.677 79 A CB 0.579 19.640 19.000 0.100 0.000 1.278 79 A HN 1.103 nan 8.150 nan 0.000 0.414 80 c N 0.390 119.020 118.600 0.049 0.000 2.369 80 c HA 0.898 5.468 4.570 -0.001 0.000 0.322 80 c C -0.219 173.855 174.090 -0.028 0.000 1.258 80 c CA -0.742 55.582 56.329 -0.009 0.000 1.487 80 c CB 0.703 43.196 42.510 -0.028 0.000 2.165 80 c HN 1.054 nan 8.230 nan 0.000 0.483 81 R N 3.226 123.689 120.500 -0.061 0.000 2.295 81 R HA 0.755 5.095 4.340 -0.001 0.000 0.324 81 R C -1.438 174.794 176.300 -0.114 0.000 0.968 81 R CA -0.291 55.769 56.100 -0.066 0.000 0.837 81 R CB 1.285 31.553 30.300 -0.053 0.000 1.133 81 R HN 0.808 nan 8.270 nan 0.000 0.450 82 V N 4.479 124.331 119.914 -0.104 0.000 2.540 82 V HA 0.389 4.509 4.120 -0.001 0.000 0.302 82 V C -0.651 175.384 176.094 -0.099 0.000 1.035 82 V CA -0.950 61.264 62.300 -0.142 0.000 0.873 82 V CB 1.807 33.539 31.823 -0.152 0.000 0.992 82 V HN 0.751 nan 8.190 nan 0.000 0.428 83 N N 2.297 120.935 118.700 -0.104 0.000 2.240 83 N HA 0.559 5.299 4.740 -0.001 0.000 0.302 83 N C -1.316 174.187 175.510 -0.012 0.000 1.106 83 N CA -0.445 52.574 53.050 -0.052 0.000 0.778 83 N CB 1.839 40.294 38.487 -0.054 0.000 1.431 83 N HN 0.910 nan 8.380 nan 0.000 0.479 84 H N 1.596 120.604 119.070 -0.104 0.000 3.042 84 H HA 0.223 4.779 4.556 -0.001 0.000 0.346 84 H C 0.144 175.448 175.328 -0.039 0.000 1.294 84 H CA -0.502 55.490 56.048 -0.093 0.000 1.141 84 H CB 1.393 31.084 29.762 -0.117 0.000 1.872 84 H HN 0.217 nan 8.280 nan 0.000 0.541 85 V N 1.879 121.494 119.914 -0.499 0.000 2.380 85 V HA -0.275 3.844 4.120 -0.001 0.000 0.251 85 V C 2.515 178.569 176.094 -0.066 0.000 1.063 85 V CA 2.802 64.951 62.300 -0.252 0.000 1.055 85 V CB -0.919 30.738 31.823 -0.275 0.000 0.657 85 V HN 0.912 nan 8.190 nan 0.000 0.455 86 T N -2.137 112.465 114.554 0.080 0.000 3.098 86 T HA 0.030 4.380 4.350 -0.001 0.000 0.266 86 T C 0.496 175.262 174.700 0.110 0.000 1.145 86 T CA 0.553 62.754 62.100 0.168 0.000 1.092 86 T CB -0.493 68.556 68.868 0.302 0.000 0.908 86 T HN 0.318 nan 8.240 nan 0.000 0.526 87 L N 1.210 122.485 121.223 0.088 0.000 2.307 87 L HA 0.415 4.754 4.340 -0.001 0.000 0.284 87 L C 1.210 178.092 176.870 0.021 0.000 1.023 87 L CA -0.770 54.100 54.840 0.050 0.000 0.810 87 L CB 1.830 43.916 42.059 0.045 0.000 1.231 87 L HN 0.002 nan 8.230 nan 0.000 0.423 88 S N 1.282 116.992 115.700 0.016 0.000 2.383 88 S HA -0.098 4.372 4.470 -0.001 0.000 0.227 88 S C 0.392 174.992 174.600 -0.000 0.000 1.026 88 S CA 0.927 59.131 58.200 0.006 0.000 0.981 88 S CB -0.069 63.135 63.200 0.007 0.000 0.818 88 S HN 0.767 nan 8.310 nan 0.000 0.472 89 Q N -0.145 119.656 119.800 0.001 0.000 2.495 89 Q HA 0.545 4.884 4.340 -0.001 0.000 0.287 89 Q C -3.443 172.552 176.000 -0.007 0.000 1.078 89 Q CA -2.636 53.164 55.803 -0.005 0.000 0.793 89 Q CB 1.009 29.744 28.738 -0.004 0.000 1.459 89 Q HN -0.144 nan 8.270 nan 0.000 0.422 90 P HA -0.025 nan 4.420 nan 0.000 0.265 90 P C -1.245 176.045 177.300 -0.017 0.000 1.193 90 P CA 0.099 63.185 63.100 -0.023 0.000 0.765 90 P CB 0.448 32.130 31.700 -0.030 0.000 0.823 91 K N 3.671 124.059 120.400 -0.021 0.000 2.211 91 K HA 0.421 4.741 4.320 -0.001 0.000 0.275 91 K C -0.683 175.909 176.600 -0.013 0.000 1.024 91 K CA -0.490 55.790 56.287 -0.012 0.000 0.887 91 K CB 0.356 32.850 32.500 -0.010 0.000 1.084 91 K HN 0.406 nan 8.250 nan 0.000 0.463 92 I N 4.738 125.308 120.570 0.000 0.000 2.354 92 I HA 0.229 4.398 4.170 -0.001 0.000 0.292 92 I C -0.794 175.339 176.117 0.027 0.000 0.989 92 I CA -1.108 60.197 61.300 0.009 0.000 1.188 92 I CB 1.898 39.904 38.000 0.010 0.000 1.342 92 I HN 0.275 nan 8.210 nan 0.000 0.457 93 V N 6.954 126.893 119.914 0.041 0.000 2.409 93 V HA 0.319 4.438 4.120 -0.001 0.000 0.291 93 V C 0.080 176.236 176.094 0.102 0.000 1.020 93 V CA -0.950 61.391 62.300 0.069 0.000 0.848 93 V CB 1.622 33.493 31.823 0.080 0.000 0.990 93 V HN 0.631 nan 8.190 nan 0.000 0.430 94 K N 3.045 123.510 120.400 0.108 0.000 2.185 94 K HA 0.205 4.525 4.320 -0.001 0.000 0.271 94 K C -0.567 176.170 176.600 0.227 0.000 1.013 94 K CA -0.521 55.857 56.287 0.151 0.000 0.943 94 K CB 1.300 33.862 32.500 0.105 0.000 0.998 94 K HN 0.674 nan 8.250 nan 0.000 0.468 95 W N 4.020 125.380 121.300 0.100 0.000 2.368 95 W HA 0.025 4.685 4.660 -0.001 0.000 0.316 95 W C -0.502 176.093 176.519 0.127 0.000 1.375 95 W CA 0.033 57.449 57.345 0.117 0.000 1.261 95 W CB 0.322 29.862 29.460 0.134 0.000 1.298 95 W HN 0.424 nan 8.180 nan 0.000 0.539 96 D N 5.868 126.046 120.400 -0.369 0.000 2.481 96 D HA 0.151 4.790 4.640 -0.001 0.000 0.246 96 D C 1.296 177.192 176.300 -0.673 0.000 1.109 96 D CA -0.590 53.124 54.000 -0.476 0.000 0.845 96 D CB 1.201 41.901 40.800 -0.165 0.000 1.160 96 D HN 0.668 nan 8.370 nan 0.000 0.534 97 R N 2.205 122.167 120.500 -0.898 0.000 2.293 97 R HA -0.037 4.303 4.340 -0.001 0.000 0.219 97 R C -0.211 176.003 176.300 -0.144 0.000 1.091 97 R CA 0.793 56.566 56.100 -0.545 0.000 1.004 97 R CB 0.105 30.124 30.300 -0.468 0.000 0.865 97 R HN 0.132 nan 8.270 nan 0.000 0.469 98 D N -0.068 120.245 120.400 -0.144 0.000 2.328 98 D HA 0.147 4.787 4.640 -0.001 0.000 0.221 98 D C 0.241 176.532 176.300 -0.015 0.000 1.072 98 D CA 0.518 54.487 54.000 -0.052 0.000 0.850 98 D CB 0.352 41.119 40.800 -0.056 0.000 0.922 98 D HN 0.185 nan 8.370 nan 0.000 0.516 99 M N 0.000 119.602 119.600 0.003 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.323 55.300 0.039 0.000 0.988 99 M CB 0.000 32.619 32.600 0.032 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411