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 2av1_1_E 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 0.000 176.307 176.300 0.011 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.601 32.600 0.001 0.000 1.302 1 I N 2.096 122.658 120.570 -0.013 0.000 2.741 1 I HA -0.063 4.107 4.170 -0.001 0.000 0.288 1 I C -0.296 175.868 176.117 0.078 0.000 1.192 1 I CA 0.995 62.290 61.300 -0.008 0.000 1.426 1 I CB 0.198 38.134 38.000 -0.107 0.000 1.367 1 I HN 0.470 nan 8.210 nan 0.000 0.563 2 Q N 7.316 127.185 119.800 0.115 0.000 2.290 2 Q HA 0.500 4.839 4.340 -0.001 0.000 0.269 2 Q C -1.180 174.949 176.000 0.216 0.000 1.016 2 Q CA -0.796 55.129 55.803 0.204 0.000 0.754 2 Q CB 2.418 31.247 28.738 0.151 0.000 1.247 2 Q HN 0.564 nan 8.270 nan 0.000 0.451 3 R N 1.022 121.704 120.500 0.303 0.000 2.670 3 R HA 0.502 4.841 4.340 -0.001 0.000 0.289 3 R C -0.644 175.774 176.300 0.196 0.000 0.965 3 R CA -0.773 55.462 56.100 0.223 0.000 0.899 3 R CB 1.820 32.232 30.300 0.186 0.000 1.173 3 R HN 0.363 nan 8.270 nan 0.000 0.456 4 T N 4.970 119.592 114.554 0.113 0.000 2.851 4 T HA 0.163 4.513 4.350 -0.001 0.000 0.298 4 T C -2.022 172.676 174.700 -0.003 0.000 0.977 4 T CA -1.070 61.047 62.100 0.029 0.000 1.126 4 T CB 0.657 69.557 68.868 0.053 0.000 0.916 4 T HN 0.353 nan 8.240 nan 0.000 0.529 5 P HA 0.159 nan 4.420 nan 0.000 0.268 5 P C -0.475 176.829 177.300 0.006 0.000 1.204 5 P CA -0.298 62.781 63.100 -0.034 0.000 0.768 5 P CB 0.727 32.251 31.700 -0.294 0.000 0.842 6 K N 2.876 123.310 120.400 0.057 0.000 2.144 6 K HA 0.533 4.853 4.320 -0.001 0.000 0.270 6 K C 0.062 176.687 176.600 0.041 0.000 1.005 6 K CA -0.539 55.778 56.287 0.050 0.000 0.932 6 K CB 0.695 33.234 32.500 0.066 0.000 1.021 6 K HN 0.444 nan 8.250 nan 0.000 0.462 7 I N 2.199 122.804 120.570 0.058 0.000 2.533 7 I HA 0.196 4.366 4.170 -0.001 0.000 0.290 7 I C -0.745 175.463 176.117 0.153 0.000 1.056 7 I CA -0.691 60.657 61.300 0.079 0.000 1.057 7 I CB 2.066 40.090 38.000 0.040 0.000 1.240 7 I HN 0.415 nan 8.210 nan 0.000 0.423 8 Q N 4.846 124.799 119.800 0.255 0.000 2.337 8 Q HA 0.590 4.930 4.340 -0.001 0.000 0.270 8 Q C -1.339 174.931 176.000 0.449 0.000 1.043 8 Q CA -0.748 55.258 55.803 0.339 0.000 0.794 8 Q CB 3.665 32.609 28.738 0.344 0.000 1.281 8 Q HN 0.463 nan 8.270 nan 0.000 0.446 9 V N 4.728 124.879 119.914 0.396 0.000 2.417 9 V HA 0.760 4.880 4.120 -0.001 0.000 0.291 9 V C -1.787 174.593 176.094 0.478 0.000 1.024 9 V CA -0.203 62.281 62.300 0.307 0.000 0.861 9 V CB 0.741 32.688 31.823 0.207 0.000 0.985 9 V HN 0.763 nan 8.190 nan 0.000 0.436 10 Y N 2.460 122.846 120.300 0.144 0.000 2.702 10 Y HA 0.751 5.301 4.550 -0.001 0.000 0.336 10 Y C -0.585 175.324 175.900 0.015 0.000 1.203 10 Y CA -0.734 57.503 58.100 0.227 0.000 1.072 10 Y CB 0.689 39.272 38.460 0.206 0.000 1.327 10 Y HN 0.666 nan 8.280 nan 0.000 0.456 11 S N 1.096 116.952 115.700 0.259 0.000 2.617 11 S HA 0.436 4.906 4.470 -0.001 0.000 0.283 11 S C 0.800 175.536 174.600 0.227 0.000 1.189 11 S CA -0.462 57.824 58.200 0.144 0.000 1.036 11 S CB 2.151 65.555 63.200 0.339 0.000 1.014 11 S HN 1.051 nan 8.310 nan 0.000 0.522 12 R N 0.865 121.450 120.500 0.140 0.000 2.073 12 R HA -0.066 4.274 4.340 -0.001 0.000 0.234 12 R C 0.224 176.445 176.300 -0.130 0.000 1.134 12 R CA 1.259 57.351 56.100 -0.012 0.000 0.952 12 R CB -0.181 30.061 30.300 -0.096 0.000 0.850 12 R HN 0.796 nan 8.270 nan 0.000 0.433 13 H N -0.422 118.750 119.070 0.170 0.000 2.651 13 H HA 0.332 4.887 4.556 -0.001 0.000 0.353 13 H C -2.307 173.118 175.328 0.161 0.000 1.178 13 H CA -2.591 53.537 56.048 0.132 0.000 1.224 13 H CB 1.305 31.126 29.762 0.098 0.000 1.702 13 H HN 0.066 nan 8.280 nan 0.000 0.550 14 P HA 0.000 nan 4.420 nan 0.000 0.262 14 P C -0.613 176.817 177.300 0.216 0.000 1.182 14 P CA 0.023 63.250 63.100 0.212 0.000 0.761 14 P CB 0.173 31.958 31.700 0.142 0.000 0.795 15 A N 3.931 126.911 122.820 0.267 0.000 2.454 15 A HA 0.241 4.561 4.320 -0.001 0.000 0.260 15 A C 0.121 177.793 177.584 0.146 0.000 1.106 15 A CA -0.068 52.130 52.037 0.269 0.000 0.780 15 A CB -0.191 19.118 19.000 0.516 0.000 1.044 15 A HN 0.552 nan 8.150 nan 0.000 0.498 16 E N 2.628 122.874 120.200 0.076 0.000 2.224 16 E HA 0.201 4.551 4.350 -0.001 0.000 0.265 16 E C -1.046 175.560 176.600 0.009 0.000 0.878 16 E CA -1.106 55.317 56.400 0.038 0.000 0.759 16 E CB 1.303 31.012 29.700 0.014 0.000 1.164 16 E HN 0.672 nan 8.360 nan 0.000 0.414 17 N N 1.347 120.062 118.700 0.025 0.000 2.412 17 N HA 0.059 4.798 4.740 -0.001 0.000 0.258 17 N C 1.056 176.557 175.510 -0.015 0.000 1.236 17 N CA 1.391 54.451 53.050 0.017 0.000 0.882 17 N CB 0.988 39.497 38.487 0.037 0.000 1.066 17 N HN 0.939 nan 8.380 nan 0.000 0.465 18 G N 1.129 109.907 108.800 -0.037 0.000 2.176 18 G HA2 -0.280 3.680 3.960 -0.001 0.000 0.253 18 G HA3 -0.280 3.680 3.960 -0.001 0.000 0.253 18 G C -0.149 174.707 174.900 -0.073 0.000 0.979 18 G CA 0.116 45.189 45.100 -0.046 0.000 0.641 18 G HN 0.552 nan 8.290 nan 0.000 0.530 19 K N 1.170 121.509 120.400 -0.101 0.000 2.244 19 K HA 0.563 4.882 4.320 -0.001 0.000 0.260 19 K C 0.530 177.021 176.600 -0.182 0.000 0.951 19 K CA 0.031 56.249 56.287 -0.115 0.000 0.826 19 K CB 1.925 34.371 32.500 -0.090 0.000 1.108 19 K HN 0.429 nan 8.250 nan 0.000 0.433 20 S N 2.489 118.090 115.700 -0.165 0.000 2.585 20 S HA 0.249 4.719 4.470 -0.001 0.000 0.273 20 S C 0.072 174.563 174.600 -0.182 0.000 1.339 20 S CA -0.298 57.777 58.200 -0.207 0.000 1.028 20 S CB 0.761 63.869 63.200 -0.152 0.000 0.906 20 S HN 0.712 nan 8.310 nan 0.000 0.528 21 N N -0.209 118.356 118.700 -0.225 0.000 3.277 21 N HA 0.527 5.267 4.740 -0.001 0.000 0.278 21 N C -2.216 173.308 175.510 0.024 0.000 1.544 21 N CA -0.666 52.377 53.050 -0.011 0.000 0.869 21 N CB 1.074 39.454 38.487 -0.178 0.000 1.584 21 N HN 0.605 nan 8.380 nan 0.000 0.564 22 F N 0.798 120.896 119.950 0.247 0.000 2.540 22 F HA 0.513 5.039 4.527 -0.001 0.000 0.317 22 F C -0.190 175.645 175.800 0.057 0.000 1.104 22 F CA -0.718 57.399 58.000 0.196 0.000 0.913 22 F CB 1.596 40.635 39.000 0.064 0.000 1.170 22 F HN 0.212 nan 8.300 nan 0.000 0.450 23 L N 4.791 125.905 121.223 -0.182 0.000 2.264 23 L HA 0.529 4.868 4.340 -0.001 0.000 0.289 23 L C -0.921 175.732 176.870 -0.361 0.000 1.044 23 L CA -0.202 54.183 54.840 -0.758 0.000 0.807 23 L CB 0.289 41.486 42.059 -1.437 0.000 1.192 23 L HN 0.448 nan 8.230 nan 0.000 0.425 24 N N 3.623 122.050 118.700 -0.455 0.000 2.361 24 N HA 0.423 5.163 4.740 -0.001 0.000 0.302 24 N C -1.428 173.864 175.510 -0.364 0.000 1.074 24 N CA -0.319 52.491 53.050 -0.399 0.000 0.850 24 N CB 1.924 39.921 38.487 -0.817 0.000 1.228 24 N HN 0.611 nan 8.380 nan 0.000 0.491 25 c N 3.514 122.088 118.600 -0.043 0.000 2.344 25 c HA 0.416 4.985 4.570 -0.001 0.000 0.326 25 c C -1.002 173.269 174.090 0.301 0.000 1.201 25 c CA -0.759 55.624 56.329 0.089 0.000 1.410 25 c CB -1.242 41.297 42.510 0.048 0.000 2.070 25 c HN 0.668 nan 8.230 nan 0.000 0.445 26 Y N 6.721 127.170 120.300 0.247 0.000 2.367 26 Y HA 0.575 5.125 4.550 -0.000 0.000 0.342 26 Y C -0.017 176.050 175.900 0.279 0.000 0.979 26 Y CA -0.484 57.811 58.100 0.325 0.000 1.161 26 Y CB 1.110 39.820 38.460 0.417 0.000 1.155 26 Y HN 0.657 nan 8.280 nan 0.000 0.503 27 V N 3.472 123.348 119.914 -0.063 0.000 2.513 27 V HA 0.944 5.063 4.120 -0.001 0.000 0.299 27 V C -0.468 175.619 176.094 -0.013 0.000 1.035 27 V CA -0.367 61.908 62.300 -0.041 0.000 0.889 27 V CB 0.983 32.771 31.823 -0.058 0.000 0.988 27 V HN 0.829 nan 8.190 nan 0.000 0.440 28 S N 1.329 117.086 115.700 0.094 0.000 2.625 28 S HA 0.837 5.307 4.470 -0.001 0.000 0.271 28 S C 0.538 175.271 174.600 0.221 0.000 1.161 28 S CA 0.049 58.330 58.200 0.136 0.000 0.820 28 S CB 1.184 64.306 63.200 -0.129 0.000 1.137 28 S HN 2.647 nan 8.310 nan 0.000 0.470 29 G N 0.234 109.103 108.800 0.115 0.000 2.143 29 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.248 29 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.248 29 G C -0.253 174.730 174.900 0.139 0.000 0.991 29 G CA 0.540 45.700 45.100 0.100 0.000 0.689 29 G HN 1.734 nan 8.290 nan 0.000 0.522 30 F N -0.644 119.372 119.950 0.109 0.000 2.483 30 F HA 0.922 5.449 4.527 -0.001 0.000 0.329 30 F C -0.055 175.945 175.800 0.334 0.000 1.064 30 F CA -1.923 56.125 58.000 0.079 0.000 0.986 30 F CB 1.555 40.429 39.000 -0.210 0.000 1.218 30 F HN 0.170 nan 8.300 nan 0.000 0.484 31 H N 1.453 120.798 119.070 0.458 0.000 3.086 31 H HA 0.344 4.900 4.556 -0.001 0.000 0.353 31 H C -3.037 172.589 175.328 0.497 0.000 1.134 31 H CA -1.466 54.868 56.048 0.477 0.000 1.248 31 H CB 3.200 33.107 29.762 0.242 0.000 1.878 31 H HN 0.478 nan 8.280 nan 0.000 0.527 32 P HA 0.065 nan 4.420 nan 0.000 0.289 32 P C 0.623 178.011 177.300 0.146 0.000 1.299 32 P CA -0.168 63.042 63.100 0.184 0.000 0.766 32 P CB 0.883 32.666 31.700 0.138 0.000 1.226 33 S N -2.509 113.026 115.700 -0.276 0.000 2.496 33 S HA -0.027 4.443 4.470 -0.001 0.000 0.224 33 S C 0.128 174.699 174.600 -0.048 0.000 0.996 33 S CA 0.095 57.992 58.200 -0.506 0.000 0.927 33 S CB -1.230 61.178 63.200 -1.320 0.000 0.774 33 S HN 0.336 nan 8.310 nan 0.000 0.524 34 D N 1.713 122.081 120.400 -0.053 0.000 2.412 34 D HA 0.506 5.145 4.640 -0.001 0.000 0.257 34 D C -0.413 175.878 176.300 -0.016 0.000 1.217 34 D CA 0.522 54.492 54.000 -0.051 0.000 0.897 34 D CB 0.412 41.162 40.800 -0.084 0.000 1.132 34 D HN 0.445 nan 8.370 nan 0.000 0.493 35 I N 0.533 121.071 120.570 -0.053 0.000 2.984 35 I HA 0.278 4.448 4.170 -0.001 0.000 0.303 35 I C -1.732 174.296 176.117 -0.148 0.000 1.381 35 I CA -0.842 60.394 61.300 -0.106 0.000 0.988 35 I CB 2.132 39.945 38.000 -0.311 0.000 1.307 35 I HN 0.277 nan 8.210 nan 0.000 0.460 36 E N 5.359 125.451 120.200 -0.180 0.000 2.224 36 E HA 0.639 4.988 4.350 -0.001 0.000 0.265 36 E C -2.147 174.270 176.600 -0.306 0.000 0.878 36 E CA -0.577 55.706 56.400 -0.195 0.000 0.759 36 E CB 2.151 31.775 29.700 -0.127 0.000 1.164 36 E HN 0.404 nan 8.360 nan 0.000 0.414 37 V N 4.588 124.224 119.914 -0.463 0.000 2.525 37 V HA 0.411 4.530 4.120 -0.001 0.000 0.299 37 V C -0.815 174.974 176.094 -0.509 0.000 1.034 37 V CA -0.854 61.048 62.300 -0.662 0.000 0.863 37 V CB 1.905 32.907 31.823 -1.369 0.000 0.999 37 V HN 0.746 nan 8.190 nan 0.000 0.423 38 D N 3.614 123.839 120.400 -0.292 0.000 2.601 38 D HA 0.618 5.257 4.640 -0.001 0.000 0.230 38 D C -0.910 175.324 176.300 -0.111 0.000 1.106 38 D CA -0.370 53.535 54.000 -0.158 0.000 0.873 38 D CB 3.095 43.836 40.800 -0.100 0.000 1.515 38 D HN 0.295 nan 8.370 nan 0.000 0.468 39 L N 1.617 122.806 121.223 -0.057 0.000 2.317 39 L HA 0.516 4.856 4.340 -0.001 0.000 0.281 39 L C -0.440 176.429 176.870 -0.002 0.000 1.024 39 L CA -0.692 54.128 54.840 -0.033 0.000 0.810 39 L CB 1.317 43.353 42.059 -0.039 0.000 1.240 39 L HN 0.116 nan 8.230 nan 0.000 0.427 40 L N 3.333 124.568 121.223 0.020 0.000 2.342 40 L HA 0.580 4.920 4.340 -0.001 0.000 0.271 40 L C -0.467 176.402 176.870 -0.002 0.000 1.008 40 L CA -0.759 54.084 54.840 0.006 0.000 0.818 40 L CB 2.114 44.167 42.059 -0.010 0.000 1.296 40 L HN 0.501 nan 8.230 nan 0.000 0.427 41 K N 2.822 123.172 120.400 -0.083 0.000 2.450 41 K HA 0.290 4.609 4.320 -0.001 0.000 0.257 41 K C -0.440 176.024 176.600 -0.227 0.000 0.953 41 K CA -0.482 55.618 56.287 -0.311 0.000 0.844 41 K CB 0.727 33.106 32.500 -0.201 0.000 1.103 41 K HN 0.658 nan 8.250 nan 0.000 0.429 42 N N 3.330 121.879 118.700 -0.253 0.000 2.716 42 N HA -0.228 4.512 4.740 -0.001 0.000 0.250 42 N C 0.540 176.004 175.510 -0.076 0.000 1.033 42 N CA 1.551 54.521 53.050 -0.132 0.000 0.727 42 N CB -1.210 37.211 38.487 -0.111 0.000 0.950 42 N HN 1.125 nan 8.380 nan 0.000 0.541 43 G N -0.596 108.166 108.800 -0.064 0.000 2.199 43 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.254 43 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.254 43 G C -0.192 174.688 174.900 -0.034 0.000 0.982 43 G CA 0.743 45.820 45.100 -0.038 0.000 0.632 43 G HN 0.749 nan 8.290 nan 0.000 0.529 44 E N 0.413 120.589 120.200 -0.040 0.000 2.166 44 E HA 0.586 4.936 4.350 -0.001 0.000 0.275 44 E C 0.597 177.185 176.600 -0.020 0.000 0.941 44 E CA -1.086 55.298 56.400 -0.027 0.000 0.784 44 E CB 0.616 30.301 29.700 -0.025 0.000 1.115 44 E HN 0.314 nan 8.360 nan 0.000 0.399 45 R N 4.806 125.297 120.500 -0.015 0.000 2.522 45 R HA 0.089 4.429 4.340 -0.001 0.000 0.284 45 R C -0.277 176.023 176.300 -0.001 0.000 1.032 45 R CA -0.029 56.064 56.100 -0.012 0.000 1.049 45 R CB 0.289 30.579 30.300 -0.016 0.000 0.956 45 R HN 0.618 nan 8.270 nan 0.000 0.422 46 I N 4.683 125.258 120.570 0.008 0.000 2.441 46 I HA -0.039 4.130 4.170 -0.001 0.000 0.287 46 I C 1.702 177.827 176.117 0.014 0.000 1.049 46 I CA 0.230 61.543 61.300 0.021 0.000 1.381 46 I CB 1.442 39.462 38.000 0.034 0.000 1.409 46 I HN 0.779 nan 8.210 nan 0.000 0.523 47 E N 5.099 125.308 120.200 0.014 0.000 2.250 47 E HA -0.041 4.309 4.350 -0.001 0.000 0.192 47 E C 0.204 176.810 176.600 0.010 0.000 0.986 47 E CA 0.415 56.822 56.400 0.011 0.000 0.849 47 E CB 0.309 30.014 29.700 0.009 0.000 0.797 47 E HN 0.242 nan 8.360 nan 0.000 0.482 48 K N 1.964 122.368 120.400 0.008 0.000 2.265 48 K HA 0.317 4.636 4.320 -0.001 0.000 0.242 48 K C -1.256 175.335 176.600 -0.015 0.000 1.137 48 K CA -0.471 55.816 56.287 -0.001 0.000 1.082 48 K CB 0.927 33.429 32.500 0.003 0.000 1.731 48 K HN -0.008 nan 8.250 nan 0.000 0.392 49 V N 1.378 121.280 119.914 -0.020 0.000 2.540 49 V HA 0.333 4.452 4.120 -0.001 0.000 0.302 49 V C -0.026 175.992 176.094 -0.126 0.000 1.035 49 V CA -0.948 61.323 62.300 -0.048 0.000 0.873 49 V CB 2.190 34.039 31.823 0.044 0.000 0.992 49 V HN 0.371 nan 8.190 nan 0.000 0.428 50 E N 2.976 122.932 120.200 -0.407 0.000 2.243 50 E HA 0.695 5.045 4.350 -0.001 0.000 0.260 50 E C -0.891 175.267 176.600 -0.737 0.000 0.985 50 E CA -0.497 55.545 56.400 -0.596 0.000 0.858 50 E CB 1.593 30.846 29.700 -0.744 0.000 1.210 50 E HN 0.932 nan 8.360 nan 0.000 0.411 51 H N -1.784 116.932 119.070 -0.590 0.000 2.980 51 H HA 0.645 5.200 4.556 -0.001 0.000 0.367 51 H C -0.639 174.585 175.328 -0.174 0.000 1.206 51 H CA -0.757 54.948 56.048 -0.572 0.000 1.126 51 H CB 0.797 29.822 29.762 -1.228 0.000 1.838 51 H HN 0.397 nan 8.280 nan 0.000 0.552 52 S N 0.730 116.496 115.700 0.110 0.000 2.596 52 S HA 0.095 4.564 4.470 -0.001 0.000 0.260 52 S C -0.268 174.405 174.600 0.122 0.000 1.336 52 S CA -0.719 57.559 58.200 0.131 0.000 0.993 52 S CB 0.419 63.743 63.200 0.207 0.000 0.923 52 S HN 0.682 nan 8.310 nan 0.000 0.567 53 D N 0.923 121.365 120.400 0.070 0.000 2.350 53 D HA 0.201 4.840 4.640 -0.001 0.000 0.249 53 D C 0.082 176.418 176.300 0.059 0.000 1.119 53 D CA -0.350 53.687 54.000 0.061 0.000 0.886 53 D CB 0.771 41.586 40.800 0.024 0.000 1.195 53 D HN 0.497 nan 8.370 nan 0.000 0.437 54 L N 2.195 123.461 121.223 0.072 0.000 2.559 54 L HA 0.051 4.391 4.340 -0.001 0.000 0.274 54 L C 0.165 177.036 176.870 0.002 0.000 1.205 54 L CA 1.074 55.940 54.840 0.043 0.000 0.907 54 L CB 0.276 42.357 42.059 0.035 0.000 1.153 54 L HN 0.264 nan 8.230 nan 0.000 0.490 55 S N 3.671 119.275 115.700 -0.159 0.000 2.720 55 S HA 0.896 5.366 4.470 -0.001 0.000 0.287 55 S C -1.178 173.179 174.600 -0.405 0.000 1.168 55 S CA -0.374 57.609 58.200 -0.362 0.000 0.832 55 S CB 0.928 63.793 63.200 -0.557 0.000 1.166 55 S HN 0.588 nan 8.310 nan 0.000 0.493 56 F N -0.874 118.859 119.950 -0.361 0.000 2.686 56 F HA 0.830 5.357 4.527 -0.000 0.000 0.311 56 F C -0.341 175.491 175.800 0.053 0.000 1.128 56 F CA -0.904 56.967 58.000 -0.215 0.000 0.946 56 F CB 0.869 39.650 39.000 -0.365 0.000 1.336 56 F HN 0.397 nan 8.300 nan 0.000 0.457 57 S N 0.222 116.106 115.700 0.307 0.000 2.719 57 S HA 0.354 4.824 4.470 -0.001 0.000 0.285 57 S C 0.799 175.394 174.600 -0.009 0.000 1.137 57 S CA -0.787 57.508 58.200 0.158 0.000 1.012 57 S CB 1.582 64.856 63.200 0.123 0.000 1.134 57 S HN 0.747 nan 8.310 nan 0.000 0.544 58 K N 0.975 121.306 120.400 -0.114 0.000 2.148 58 K HA -0.105 4.214 4.320 -0.001 0.000 0.204 58 K C 0.975 177.309 176.600 -0.443 0.000 1.050 58 K CA 1.465 57.588 56.287 -0.273 0.000 0.942 58 K CB -0.148 32.244 32.500 -0.180 0.000 0.724 58 K HN 0.633 nan 8.250 nan 0.000 0.446 59 D N -1.844 118.413 120.400 -0.238 0.000 2.352 59 D HA -0.139 4.501 4.640 -0.001 0.000 0.232 59 D C -0.266 175.998 176.300 -0.060 0.000 1.055 59 D CA 0.157 54.062 54.000 -0.158 0.000 0.891 59 D CB -0.466 40.320 40.800 -0.024 0.000 0.897 59 D HN 0.427 nan 8.370 nan 0.000 0.529 60 W N -0.257 121.011 121.300 -0.053 0.000 1.440 60 W HA -0.286 4.373 4.660 -0.000 0.000 0.242 60 W C 0.399 176.677 176.519 -0.402 0.000 0.991 60 W CA 0.484 57.663 57.345 -0.277 0.000 0.407 60 W CB -2.412 26.839 29.460 -0.347 0.000 1.999 60 W HN 0.209 nan 8.180 nan 0.000 1.219 61 S N 0.696 116.365 115.700 -0.053 0.000 2.580 61 S HA 0.629 5.099 4.470 -0.001 0.000 0.274 61 S C -0.182 174.239 174.600 -0.298 0.000 1.329 61 S CA -0.636 57.479 58.200 -0.142 0.000 1.036 61 S CB 0.959 64.160 63.200 0.002 0.000 0.919 61 S HN 0.056 nan 8.310 nan 0.000 0.515 62 F N 1.549 121.263 119.950 -0.393 0.000 2.370 62 F HA 0.551 5.077 4.527 -0.001 0.000 0.324 62 F C 0.212 175.675 175.800 -0.561 0.000 1.116 62 F CA -0.572 57.081 58.000 -0.579 0.000 1.123 62 F CB 0.819 39.200 39.000 -1.032 0.000 1.238 62 F HN 0.752 nan 8.300 nan 0.000 0.536 63 Y N -0.368 119.935 120.300 0.004 0.000 2.534 63 Y HA 0.822 5.372 4.550 -0.000 0.000 0.345 63 Y C -2.011 174.049 175.900 0.266 0.000 1.031 63 Y CA -1.847 56.312 58.100 0.098 0.000 1.022 63 Y CB 1.021 39.512 38.460 0.051 0.000 1.292 63 Y HN 0.440 nan 8.280 nan 0.000 0.459 64 L N 3.926 125.435 121.223 0.477 0.000 2.422 64 L HA 0.556 4.896 4.340 -0.001 0.000 0.264 64 L C -1.538 175.646 176.870 0.523 0.000 0.984 64 L CA -1.176 53.928 54.840 0.439 0.000 0.819 64 L CB 2.476 44.803 42.059 0.447 0.000 1.330 64 L HN 0.736 nan 8.230 nan 0.000 0.410 65 L N 2.309 123.826 121.223 0.489 0.000 2.305 65 L HA 0.519 4.859 4.340 -0.001 0.000 0.284 65 L C -1.341 175.751 176.870 0.371 0.000 1.013 65 L CA 0.037 55.192 54.840 0.524 0.000 0.819 65 L CB 0.890 43.212 42.059 0.439 0.000 1.227 65 L HN 0.258 nan 8.230 nan 0.000 0.417 66 Y N 5.462 125.932 120.300 0.284 0.000 2.342 66 Y HA 0.626 5.176 4.550 -0.001 0.000 0.334 66 Y C -0.615 175.390 175.900 0.175 0.000 1.067 66 Y CA -0.096 58.102 58.100 0.162 0.000 1.128 66 Y CB 1.458 39.952 38.460 0.055 0.000 1.200 66 Y HN 0.601 nan 8.280 nan 0.000 0.464 67 Y N -0.877 119.511 120.300 0.146 0.000 2.592 67 Y HA 0.747 5.297 4.550 -0.000 0.000 0.334 67 Y C -1.059 174.921 175.900 0.132 0.000 1.136 67 Y CA -1.211 56.946 58.100 0.095 0.000 1.042 67 Y CB 1.803 40.313 38.460 0.083 0.000 1.325 67 Y HN 0.505 nan 8.280 nan 0.000 0.457 68 T N 1.178 115.905 114.554 0.288 0.000 2.982 68 T HA 0.296 4.646 4.350 -0.001 0.000 0.321 68 T C -1.522 173.178 174.700 -0.001 0.000 1.229 68 T CA -0.665 61.519 62.100 0.139 0.000 1.044 68 T CB 1.498 70.360 68.868 -0.009 0.000 1.184 68 T HN 0.813 nan 8.240 nan 0.000 0.477 69 E N 2.339 122.396 120.200 -0.238 0.000 2.376 69 E HA 0.464 4.813 4.350 -0.001 0.000 0.266 69 E C -0.660 175.855 176.600 -0.142 0.000 1.009 69 E CA 0.150 56.198 56.400 -0.587 0.000 0.902 69 E CB 0.355 29.770 29.700 -0.476 0.000 0.972 69 E HN 0.412 nan 8.360 nan 0.000 0.439 70 F N -0.590 119.114 119.950 -0.410 0.000 2.668 70 F HA 0.477 5.004 4.527 -0.001 0.000 0.309 70 F C -1.176 174.484 175.800 -0.232 0.000 1.117 70 F CA -1.241 56.585 58.000 -0.291 0.000 0.951 70 F CB 1.194 39.942 39.000 -0.420 0.000 1.323 70 F HN 0.053 nan 8.300 nan 0.000 0.451 71 T N 4.062 118.381 114.554 -0.392 0.000 2.842 71 T HA 0.491 4.840 4.350 -0.001 0.000 0.308 71 T C -2.798 171.660 174.700 -0.404 0.000 1.041 71 T CA -1.177 60.641 62.100 -0.470 0.000 0.964 71 T CB 1.082 69.833 68.868 -0.195 0.000 0.972 71 T HN 0.370 nan 8.240 nan 0.000 0.460 72 P HA 0.251 nan 4.420 nan 0.000 0.268 72 P C -0.006 177.335 177.300 0.067 0.000 1.205 72 P CA -0.177 62.860 63.100 -0.106 0.000 0.771 72 P CB 0.484 32.189 31.700 0.009 0.000 0.858 73 T N -2.484 112.192 114.554 0.203 0.000 2.888 73 T HA 0.286 4.636 4.350 -0.001 0.000 0.288 73 T C 0.966 175.762 174.700 0.160 0.000 1.063 73 T CA -0.699 61.483 62.100 0.136 0.000 1.010 73 T CB 1.593 70.532 68.868 0.119 0.000 1.214 73 T HN 0.390 nan 8.240 nan 0.000 0.533 74 E N 0.446 120.707 120.200 0.101 0.000 2.110 74 E HA -0.177 4.173 4.350 -0.001 0.000 0.193 74 E C 1.790 178.444 176.600 0.089 0.000 0.988 74 E CA 1.464 57.915 56.400 0.083 0.000 0.804 74 E CB -0.024 29.706 29.700 0.050 0.000 0.745 74 E HN 0.725 nan 8.360 nan 0.000 0.458 75 K N -0.299 120.153 120.400 0.088 0.000 2.284 75 K HA 0.055 4.375 4.320 -0.001 0.000 0.198 75 K C 0.132 176.782 176.600 0.083 0.000 1.048 75 K CA 0.217 56.545 56.287 0.069 0.000 0.987 75 K CB 0.251 32.778 32.500 0.045 0.000 0.800 75 K HN -0.129 nan 8.250 nan 0.000 0.486 76 D N 2.758 123.238 120.400 0.132 0.000 2.390 76 D HA 0.100 4.740 4.640 -0.001 0.000 0.249 76 D C -0.656 175.711 176.300 0.112 0.000 1.144 76 D CA 0.255 54.303 54.000 0.079 0.000 0.880 76 D CB 1.127 42.007 40.800 0.132 0.000 1.182 76 D HN 0.211 nan 8.370 nan 0.000 0.451 77 E N 1.501 121.666 120.200 -0.058 0.000 2.179 77 E HA 0.357 4.707 4.350 -0.001 0.000 0.275 77 E C -0.772 175.744 176.600 -0.141 0.000 0.945 77 E CA -0.660 55.767 56.400 0.045 0.000 0.792 77 E CB 1.375 31.090 29.700 0.025 0.000 1.125 77 E HN 0.340 nan 8.360 nan 0.000 0.397 78 Y N 0.311 120.779 120.300 0.280 0.000 2.562 78 Y HA 0.704 5.253 4.550 -0.000 0.000 0.343 78 Y C 0.045 176.042 175.900 0.162 0.000 1.025 78 Y CA -0.776 57.421 58.100 0.161 0.000 1.082 78 Y CB 2.246 40.715 38.460 0.015 0.000 1.264 78 Y HN 0.594 nan 8.280 nan 0.000 0.478 79 A N 0.335 123.280 122.820 0.208 0.000 2.609 79 A HA 0.673 4.993 4.320 -0.001 0.000 0.291 79 A C -1.847 175.777 177.584 0.067 0.000 1.096 79 A CA -0.744 51.377 52.037 0.139 0.000 0.684 79 A CB 1.108 20.159 19.000 0.086 0.000 1.282 79 A HN 0.843 nan 8.150 nan 0.000 0.412 80 c N 0.680 119.307 118.600 0.045 0.000 2.382 80 c HA 0.877 5.446 4.570 -0.001 0.000 0.327 80 c C -0.012 174.061 174.090 -0.028 0.000 1.250 80 c CA -0.428 55.895 56.329 -0.010 0.000 1.707 80 c CB 0.664 43.171 42.510 -0.004 0.000 2.272 80 c HN 0.906 nan 8.230 nan 0.000 0.506 81 R N 4.276 124.734 120.500 -0.070 0.000 2.513 81 R HA 0.791 5.130 4.340 -0.001 0.000 0.301 81 R C -1.932 174.293 176.300 -0.125 0.000 0.968 81 R CA -0.362 55.693 56.100 -0.075 0.000 0.872 81 R CB 1.644 31.908 30.300 -0.060 0.000 1.177 81 R HN 0.637 nan 8.270 nan 0.000 0.444 82 V N 4.420 124.266 119.914 -0.112 0.000 2.588 82 V HA 0.447 4.566 4.120 -0.001 0.000 0.304 82 V C -0.681 175.351 176.094 -0.104 0.000 1.042 82 V CA -0.977 61.232 62.300 -0.152 0.000 0.877 82 V CB 2.071 33.792 31.823 -0.170 0.000 0.996 82 V HN 0.783 nan 8.190 nan 0.000 0.425 83 N N 2.803 121.439 118.700 -0.107 0.000 2.269 83 N HA 0.593 5.333 4.740 -0.001 0.000 0.304 83 N C -1.300 174.202 175.510 -0.013 0.000 1.072 83 N CA -0.452 52.565 53.050 -0.056 0.000 0.802 83 N CB 2.190 40.639 38.487 -0.064 0.000 1.348 83 N HN 0.894 nan 8.380 nan 0.000 0.484 84 H N 0.457 119.465 119.070 -0.103 0.000 3.060 84 H HA 0.038 4.594 4.556 -0.001 0.000 0.330 84 H C -0.025 175.280 175.328 -0.038 0.000 1.305 84 H CA -0.408 55.584 56.048 -0.092 0.000 1.209 84 H CB 1.548 31.238 29.762 -0.120 0.000 1.913 84 H HN 0.249 nan 8.280 nan 0.000 0.534 85 V N 3.114 122.708 119.914 -0.534 0.000 2.546 85 V HA -0.232 3.888 4.120 -0.001 0.000 0.254 85 V C 2.162 178.242 176.094 -0.023 0.000 1.076 85 V CA 3.168 65.325 62.300 -0.239 0.000 1.087 85 V CB -0.592 31.082 31.823 -0.248 0.000 0.674 85 V HN 0.887 nan 8.190 nan 0.000 0.470 86 T N -2.201 112.460 114.554 0.179 0.000 3.085 86 T HA 0.127 4.477 4.350 -0.001 0.000 0.263 86 T C 0.530 175.305 174.700 0.124 0.000 1.127 86 T CA 0.304 62.526 62.100 0.203 0.000 1.103 86 T CB -0.358 68.684 68.868 0.290 0.000 0.921 86 T HN 0.368 nan 8.240 nan 0.000 0.510 87 L N 2.355 123.640 121.223 0.104 0.000 2.305 87 L HA 0.425 4.764 4.340 -0.001 0.000 0.284 87 L C 1.449 178.337 176.870 0.030 0.000 1.013 87 L CA -0.688 54.187 54.840 0.057 0.000 0.819 87 L CB 1.838 43.925 42.059 0.047 0.000 1.227 87 L HN 0.143 nan 8.230 nan 0.000 0.417 88 S N 1.336 117.049 115.700 0.022 0.000 2.453 88 S HA 0.059 4.528 4.470 -0.001 0.000 0.231 88 S C 0.689 175.291 174.600 0.003 0.000 1.005 88 S CA 0.261 58.467 58.200 0.010 0.000 0.949 88 S CB 0.118 63.324 63.200 0.010 0.000 0.774 88 S HN 0.630 nan 8.310 nan 0.000 0.510 89 Q N 1.134 120.937 119.800 0.004 0.000 2.433 89 Q HA 0.543 4.883 4.340 -0.001 0.000 0.279 89 Q C -3.112 172.885 176.000 -0.005 0.000 1.105 89 Q CA -2.456 53.346 55.803 -0.002 0.000 0.815 89 Q CB 1.310 30.048 28.738 -0.000 0.000 1.403 89 Q HN 0.102 nan 8.270 nan 0.000 0.435 90 P HA 0.047 nan 4.420 nan 0.000 0.264 90 P C -0.450 176.840 177.300 -0.017 0.000 1.193 90 P CA -0.092 62.995 63.100 -0.022 0.000 0.763 90 P CB 0.452 32.136 31.700 -0.027 0.000 0.810 91 K N 4.142 124.529 120.400 -0.023 0.000 2.262 91 K HA 0.383 4.703 4.320 -0.001 0.000 0.282 91 K C -0.705 175.885 176.600 -0.017 0.000 1.066 91 K CA -0.462 55.816 56.287 -0.015 0.000 0.901 91 K CB -0.381 32.108 32.500 -0.018 0.000 1.089 91 K HN 0.371 nan 8.250 nan 0.000 0.476 92 I N 4.719 125.288 120.570 -0.003 0.000 2.339 92 I HA 0.284 4.454 4.170 -0.001 0.000 0.290 92 I C -0.636 175.495 176.117 0.024 0.000 0.994 92 I CA -1.161 60.141 61.300 0.005 0.000 1.191 92 I CB 1.782 39.786 38.000 0.006 0.000 1.343 92 I HN 0.115 nan 8.210 nan 0.000 0.458 93 V N 6.860 126.797 119.914 0.038 0.000 2.409 93 V HA 0.315 4.434 4.120 -0.001 0.000 0.291 93 V C 0.078 176.232 176.094 0.100 0.000 1.020 93 V CA -1.002 61.337 62.300 0.065 0.000 0.848 93 V CB 1.592 33.460 31.823 0.076 0.000 0.990 93 V HN 0.629 nan 8.190 nan 0.000 0.430 94 K N 3.197 123.660 120.400 0.105 0.000 2.270 94 K HA 0.181 4.500 4.320 -0.001 0.000 0.276 94 K C -0.486 176.246 176.600 0.220 0.000 1.023 94 K CA -0.485 55.888 56.287 0.144 0.000 0.955 94 K CB 1.187 33.745 32.500 0.096 0.000 0.975 94 K HN 0.672 nan 8.250 nan 0.000 0.471 95 W N 4.028 125.380 121.300 0.086 0.000 2.253 95 W HA 0.015 4.675 4.660 -0.001 0.000 0.322 95 W C -0.468 176.117 176.519 0.110 0.000 1.342 95 W CA 0.022 57.427 57.345 0.100 0.000 1.218 95 W CB 0.356 29.879 29.460 0.105 0.000 1.205 95 W HN 0.473 nan 8.180 nan 0.000 0.551 96 D N 5.922 126.123 120.400 -0.332 0.000 2.471 96 D HA 0.141 4.781 4.640 -0.001 0.000 0.245 96 D C 1.383 177.272 176.300 -0.685 0.000 1.116 96 D CA -0.593 53.135 54.000 -0.453 0.000 0.853 96 D CB 1.051 41.761 40.800 -0.150 0.000 1.123 96 D HN 0.657 nan 8.370 nan 0.000 0.540 97 R N 2.273 122.171 120.500 -1.003 0.000 2.316 97 R HA -0.126 4.214 4.340 -0.001 0.000 0.232 97 R C -0.211 176.013 176.300 -0.127 0.000 1.137 97 R CA 1.187 56.940 56.100 -0.579 0.000 1.012 97 R CB -0.178 29.852 30.300 -0.450 0.000 0.859 97 R HN 0.181 nan 8.270 nan 0.000 0.474 98 D N 0.001 120.319 120.400 -0.137 0.000 2.319 98 D HA 0.192 4.832 4.640 -0.001 0.000 0.230 98 D C 0.137 176.436 176.300 -0.001 0.000 1.094 98 D CA 0.559 54.534 54.000 -0.042 0.000 0.856 98 D CB 0.302 41.071 40.800 -0.052 0.000 0.915 98 D HN 0.228 nan 8.370 nan 0.000 0.517 99 M N 0.000 119.618 119.600 0.030 0.000 2.572 99 M HA 0.000 4.480 4.480 -0.001 0.000 0.227 99 M CA 0.000 55.341 55.300 0.068 0.000 0.988 99 M CB 0.000 32.635 32.600 0.059 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411