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 1qvo_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 0.000 176.304 176.300 0.007 0.000 1.140 0 M CA 0.000 55.299 55.300 -0.001 0.000 0.988 0 M CB 0.000 32.605 32.600 0.009 0.000 1.302 1 I N 2.069 122.625 120.570 -0.023 0.000 2.710 1 I HA 0.081 4.069 4.170 -0.303 0.000 0.286 1 I C -0.247 175.903 176.117 0.056 0.000 1.181 1 I CA 0.965 62.248 61.300 -0.027 0.000 1.430 1 I CB 0.159 38.074 38.000 -0.142 0.000 1.367 1 I HN 0.400 nan 8.210 nan 0.000 0.577 2 Q N 6.317 126.172 119.800 0.092 0.000 2.271 2 Q HA 0.600 4.758 4.340 -0.303 0.000 0.268 2 Q C -1.027 175.077 176.000 0.173 0.000 1.021 2 Q CA -0.915 54.999 55.803 0.185 0.000 0.802 2 Q CB 2.567 31.403 28.738 0.164 0.000 1.282 2 Q HN 0.506 nan 8.270 nan 0.000 0.431 3 R N 0.758 121.401 120.500 0.238 0.000 2.628 3 R HA 0.479 4.637 4.340 -0.303 0.000 0.288 3 R C -0.908 175.467 176.300 0.125 0.000 0.980 3 R CA -0.629 55.570 56.100 0.165 0.000 0.891 3 R CB 2.140 32.534 30.300 0.156 0.000 1.188 3 R HN 0.411 nan 8.270 nan 0.000 0.450 4 T N 5.059 119.655 114.554 0.070 0.000 2.851 4 T HA 0.187 4.355 4.350 -0.303 0.000 0.298 4 T C -2.065 172.634 174.700 -0.002 0.000 0.977 4 T CA -1.062 61.038 62.100 -0.000 0.000 1.126 4 T CB 0.745 69.630 68.868 0.027 0.000 0.916 4 T HN 0.336 nan 8.240 nan 0.000 0.529 5 P HA 0.183 nan 4.420 nan 0.000 0.271 5 P C -0.654 176.655 177.300 0.015 0.000 1.216 5 P CA -0.571 62.529 63.100 0.000 0.000 0.776 5 P CB 0.711 32.269 31.700 -0.236 0.000 0.881 6 K N 3.386 123.822 120.400 0.059 0.000 2.201 6 K HA 0.464 4.602 4.320 -0.303 0.000 0.278 6 K C 0.235 176.868 176.600 0.055 0.000 1.027 6 K CA -0.568 55.752 56.287 0.056 0.000 0.909 6 K CB 0.848 33.392 32.500 0.073 0.000 1.062 6 K HN 0.499 nan 8.250 nan 0.000 0.465 7 I N 2.731 123.340 120.570 0.066 0.000 2.404 7 I HA 0.243 4.231 4.170 -0.303 0.000 0.293 7 I C -0.025 176.186 176.117 0.157 0.000 0.992 7 I CA -0.620 60.735 61.300 0.091 0.000 1.149 7 I CB 1.462 39.493 38.000 0.051 0.000 1.315 7 I HN 0.234 nan 8.210 nan 0.000 0.446 8 Q N 5.496 125.446 119.800 0.251 0.000 2.304 8 Q HA 0.577 4.735 4.340 -0.303 0.000 0.270 8 Q C -1.454 174.819 176.000 0.455 0.000 1.035 8 Q CA -0.778 55.231 55.803 0.344 0.000 0.781 8 Q CB 3.481 32.446 28.738 0.377 0.000 1.261 8 Q HN 0.425 nan 8.270 nan 0.000 0.444 9 V N 3.387 123.557 119.914 0.427 0.000 2.448 9 V HA 0.672 4.610 4.120 -0.303 0.000 0.295 9 V C -0.929 175.500 176.094 0.557 0.000 1.025 9 V CA -0.714 61.796 62.300 0.350 0.000 0.859 9 V CB 0.243 32.232 31.823 0.276 0.000 0.988 9 V HN 0.777 nan 8.190 nan 0.000 0.431 10 Y N 1.526 121.931 120.300 0.176 0.000 2.779 10 Y HA 0.771 5.137 4.550 -0.306 0.000 0.340 10 Y C -0.420 175.483 175.900 0.004 0.000 1.252 10 Y CA -1.275 56.970 58.100 0.242 0.000 1.072 10 Y CB 0.863 39.458 38.460 0.225 0.000 1.343 10 Y HN 0.558 nan 8.280 nan 0.000 0.450 11 S N 0.574 116.416 115.700 0.237 0.000 2.593 11 S HA 0.468 4.756 4.470 -0.303 0.000 0.297 11 S C 0.694 175.403 174.600 0.181 0.000 1.112 11 S CA -0.602 57.653 58.200 0.092 0.000 1.043 11 S CB 2.301 65.627 63.200 0.210 0.000 1.054 11 S HN 1.009 nan 8.310 nan 0.000 0.516 12 R N 0.587 121.124 120.500 0.061 0.000 2.091 12 R HA -0.073 4.085 4.340 -0.303 0.000 0.238 12 R C 0.068 176.236 176.300 -0.221 0.000 1.136 12 R CA 1.340 57.372 56.100 -0.113 0.000 0.959 12 R CB -0.122 30.020 30.300 -0.264 0.000 0.856 12 R HN 0.760 nan 8.270 nan 0.000 0.437 13 H N -0.918 118.241 119.070 0.147 0.000 2.710 13 H HA 0.356 4.730 4.556 -0.302 0.000 0.361 13 H C -2.360 173.058 175.328 0.149 0.000 1.175 13 H CA -2.798 53.320 56.048 0.118 0.000 1.206 13 H CB 1.432 31.244 29.762 0.083 0.000 1.750 13 H HN -0.009 nan 8.280 nan 0.000 0.553 14 P HA 0.040 nan 4.420 nan 0.000 0.264 14 P C -0.608 176.822 177.300 0.217 0.000 1.193 14 P CA -0.015 63.216 63.100 0.218 0.000 0.763 14 P CB 0.324 32.114 31.700 0.149 0.000 0.810 15 A N 4.070 127.061 122.820 0.284 0.000 2.520 15 A HA 0.153 4.291 4.320 -0.303 0.000 0.245 15 A C 0.079 177.759 177.584 0.160 0.000 1.072 15 A CA 0.277 52.484 52.037 0.283 0.000 0.761 15 A CB -0.263 19.073 19.000 0.560 0.000 1.004 15 A HN 0.562 nan 8.150 nan 0.000 0.499 16 E N 2.854 123.109 120.200 0.091 0.000 2.302 16 E HA 0.144 4.312 4.350 -0.303 0.000 0.263 16 E C -1.112 175.503 176.600 0.026 0.000 0.897 16 E CA -1.019 55.412 56.400 0.052 0.000 0.809 16 E CB 1.135 30.851 29.700 0.026 0.000 1.270 16 E HN 0.718 nan 8.360 nan 0.000 0.410 17 N N 1.408 120.136 118.700 0.046 0.000 2.293 17 N HA -0.065 4.493 4.740 -0.303 0.000 0.253 17 N C 1.202 176.714 175.510 0.003 0.000 1.248 17 N CA 1.805 54.877 53.050 0.037 0.000 0.845 17 N CB 0.803 39.322 38.487 0.053 0.000 1.073 17 N HN 0.978 nan 8.380 nan 0.000 0.464 18 G N 0.944 109.736 108.800 -0.014 0.000 2.234 18 G HA2 -0.331 3.447 3.960 -0.303 0.000 0.260 18 G HA3 -0.331 3.447 3.960 -0.303 0.000 0.260 18 G C 0.224 175.090 174.900 -0.056 0.000 0.987 18 G CA 0.750 45.833 45.100 -0.027 0.000 0.625 18 G HN 0.680 nan 8.290 nan 0.000 0.532 19 K N 1.656 122.009 120.400 -0.078 0.000 2.240 19 K HA 0.560 4.697 4.320 -0.303 0.000 0.271 19 K C 0.991 177.495 176.600 -0.159 0.000 1.018 19 K CA 0.143 56.375 56.287 -0.092 0.000 0.874 19 K CB 0.772 33.235 32.500 -0.063 0.000 1.098 19 K HN 0.475 nan 8.250 nan 0.000 0.458 20 S N 3.549 119.163 115.700 -0.143 0.000 2.573 20 S HA -0.003 4.285 4.470 -0.303 0.000 0.297 20 S C 0.035 174.531 174.600 -0.173 0.000 1.280 20 S CA -0.302 57.784 58.200 -0.190 0.000 1.061 20 S CB 0.323 63.452 63.200 -0.118 0.000 0.812 20 S HN 0.810 nan 8.310 nan 0.000 0.500 21 N N 0.483 118.998 118.700 -0.309 0.000 3.243 21 N HA 0.569 5.127 4.740 -0.303 0.000 0.280 21 N C -2.110 173.337 175.510 -0.104 0.000 1.545 21 N CA -0.825 52.159 53.050 -0.109 0.000 0.854 21 N CB 1.096 39.410 38.487 -0.288 0.000 1.612 21 N HN 0.557 nan 8.380 nan 0.000 0.577 22 F N 0.764 120.787 119.950 0.122 0.000 2.540 22 F HA 0.512 4.857 4.527 -0.303 0.000 0.317 22 F C -0.098 175.779 175.800 0.129 0.000 1.104 22 F CA -0.741 57.368 58.000 0.182 0.000 0.913 22 F CB 1.582 40.607 39.000 0.042 0.000 1.170 22 F HN 0.223 nan 8.300 nan 0.000 0.450 23 L N 4.191 125.401 121.223 -0.022 0.000 2.275 23 L HA 0.487 4.645 4.340 -0.303 0.000 0.288 23 L C -0.883 175.801 176.870 -0.310 0.000 1.046 23 L CA -0.122 54.379 54.840 -0.565 0.000 0.805 23 L CB 0.543 41.820 42.059 -1.303 0.000 1.193 23 L HN 0.605 nan 8.230 nan 0.000 0.426 24 N N 3.538 121.974 118.700 -0.440 0.000 2.319 24 N HA 0.584 5.142 4.740 -0.303 0.000 0.305 24 N C -1.667 173.633 175.510 -0.350 0.000 1.103 24 N CA -0.743 52.053 53.050 -0.423 0.000 0.815 24 N CB 1.869 39.843 38.487 -0.855 0.000 1.288 24 N HN 0.555 nan 8.380 nan 0.000 0.493 25 c N 3.033 121.609 118.600 -0.040 0.000 2.407 25 c HA 0.399 4.787 4.570 -0.303 0.000 0.328 25 c C -1.411 172.869 174.090 0.318 0.000 1.137 25 c CA -0.616 55.785 56.329 0.120 0.000 1.390 25 c CB -1.114 41.453 42.510 0.095 0.000 1.989 25 c HN 0.768 nan 8.230 nan 0.000 0.432 26 Y N 6.247 126.700 120.300 0.256 0.000 2.331 26 Y HA 0.629 4.999 4.550 -0.300 0.000 0.338 26 Y C -0.200 175.866 175.900 0.276 0.000 0.976 26 Y CA -0.611 57.677 58.100 0.314 0.000 1.137 26 Y CB 1.461 40.155 38.460 0.390 0.000 1.172 26 Y HN 0.646 nan 8.280 nan 0.000 0.478 27 V N 3.668 123.540 119.914 -0.069 0.000 2.444 27 V HA 0.898 4.836 4.120 -0.303 0.000 0.294 27 V C -0.545 175.505 176.094 -0.073 0.000 1.022 27 V CA -0.340 61.921 62.300 -0.064 0.000 0.850 27 V CB 0.693 32.483 31.823 -0.055 0.000 0.992 27 V HN 0.828 nan 8.190 nan 0.000 0.426 28 S N 2.135 117.816 115.700 -0.030 0.000 2.697 28 S HA 0.888 5.176 4.470 -0.303 0.000 0.289 28 S C 0.750 175.471 174.600 0.201 0.000 1.149 28 S CA -0.129 58.112 58.200 0.068 0.000 0.850 28 S CB 1.317 64.420 63.200 -0.161 0.000 1.151 28 S HN 2.617 nan 8.310 nan 0.000 0.491 29 G N 0.333 109.207 108.800 0.123 0.000 2.179 29 G HA2 -0.201 3.577 3.960 -0.303 0.000 0.257 29 G HA3 -0.201 3.577 3.960 -0.303 0.000 0.257 29 G C -0.241 174.743 174.900 0.139 0.000 1.010 29 G CA 0.763 45.922 45.100 0.097 0.000 0.736 29 G HN 1.531 nan 8.290 nan 0.000 0.513 30 F N -1.380 118.621 119.950 0.085 0.000 2.497 30 F HA 0.932 5.298 4.527 -0.267 0.000 0.331 30 F C 0.078 176.044 175.800 0.277 0.000 1.060 30 F CA -1.928 56.099 58.000 0.045 0.000 0.989 30 F CB 1.534 40.414 39.000 -0.199 0.000 1.245 30 F HN 0.210 nan 8.300 nan 0.000 0.486 31 H N 0.656 119.988 119.070 0.437 0.000 3.153 31 H HA 0.263 4.715 4.556 -0.173 0.000 0.323 31 H C -3.039 172.588 175.328 0.499 0.000 1.096 31 H CA -1.247 55.071 56.048 0.450 0.000 1.385 31 H CB 2.804 32.673 29.762 0.179 0.000 2.027 31 H HN 0.496 nan 8.280 nan 0.000 0.499 32 P HA -0.008 nan 4.420 nan 0.000 0.282 32 P C 0.795 178.253 177.300 0.264 0.000 1.286 32 P CA 0.126 63.378 63.100 0.254 0.000 0.777 32 P CB 0.782 32.582 31.700 0.167 0.000 1.184 33 S N -2.082 113.564 115.700 -0.090 0.000 2.428 33 S HA -0.064 4.224 4.470 -0.303 0.000 0.230 33 S C 0.561 175.191 174.600 0.051 0.000 1.014 33 S CA 0.382 58.408 58.200 -0.289 0.000 0.957 33 S CB -0.957 61.663 63.200 -0.967 0.000 0.784 33 S HN 0.367 nan 8.310 nan 0.000 0.499 34 D N 1.776 122.166 120.400 -0.017 0.000 2.487 34 D HA 0.314 4.772 4.640 -0.303 0.000 0.243 34 D C -0.370 175.911 176.300 -0.031 0.000 1.154 34 D CA 0.714 54.685 54.000 -0.048 0.000 0.876 34 D CB 0.651 41.397 40.800 -0.090 0.000 1.161 34 D HN 0.426 nan 8.370 nan 0.000 0.478 35 I N 0.921 121.453 120.570 -0.063 0.000 2.918 35 I HA 0.155 4.143 4.170 -0.303 0.000 0.301 35 I C -1.368 174.657 176.117 -0.153 0.000 1.312 35 I CA -0.669 60.554 61.300 -0.127 0.000 1.007 35 I CB 2.543 40.328 38.000 -0.357 0.000 1.281 35 I HN 0.110 nan 8.210 nan 0.000 0.440 36 E N 5.348 125.441 120.200 -0.178 0.000 2.182 36 E HA 0.581 4.749 4.350 -0.303 0.000 0.258 36 E C -1.796 174.632 176.600 -0.288 0.000 0.879 36 E CA -0.563 55.722 56.400 -0.193 0.000 0.754 36 E CB 1.905 31.528 29.700 -0.129 0.000 1.162 36 E HN 0.365 nan 8.360 nan 0.000 0.419 37 V N 4.222 123.853 119.914 -0.471 0.000 2.604 37 V HA 0.462 4.400 4.120 -0.303 0.000 0.305 37 V C -0.507 175.281 176.094 -0.511 0.000 1.043 37 V CA -0.832 61.093 62.300 -0.625 0.000 0.888 37 V CB 2.045 33.157 31.823 -1.186 0.000 0.995 37 V HN 0.670 nan 8.190 nan 0.000 0.429 38 D N 3.207 123.428 120.400 -0.299 0.000 2.819 38 D HA 0.559 5.017 4.640 -0.303 0.000 0.232 38 D C -0.989 175.246 176.300 -0.108 0.000 1.160 38 D CA -0.333 53.566 54.000 -0.169 0.000 0.858 38 D CB 2.888 43.622 40.800 -0.109 0.000 1.610 38 D HN 0.299 nan 8.370 nan 0.000 0.481 39 L N 1.838 123.023 121.223 -0.063 0.000 2.322 39 L HA 0.548 4.706 4.340 -0.303 0.000 0.279 39 L C -0.295 176.565 176.870 -0.017 0.000 1.036 39 L CA -0.659 54.157 54.840 -0.039 0.000 0.807 39 L CB 1.171 43.199 42.059 -0.052 0.000 1.226 39 L HN 0.129 nan 8.230 nan 0.000 0.433 40 L N 3.147 124.375 121.223 0.009 0.000 2.341 40 L HA 0.601 4.759 4.340 -0.303 0.000 0.267 40 L C -0.514 176.350 176.870 -0.011 0.000 1.009 40 L CA -0.731 54.109 54.840 -0.001 0.000 0.819 40 L CB 2.227 44.279 42.059 -0.011 0.000 1.323 40 L HN 0.486 nan 8.230 nan 0.000 0.425 41 K N 2.395 122.739 120.400 -0.094 0.000 2.613 41 K HA 0.306 4.444 4.320 -0.303 0.000 0.248 41 K C -0.750 175.725 176.600 -0.209 0.000 0.959 41 K CA -0.473 55.636 56.287 -0.298 0.000 0.855 41 K CB 0.793 33.142 32.500 -0.251 0.000 1.143 41 K HN 0.684 nan 8.250 nan 0.000 0.437 42 N N 3.187 121.756 118.700 -0.218 0.000 2.740 42 N HA -0.213 4.344 4.740 -0.303 0.000 0.248 42 N C 0.597 176.063 175.510 -0.074 0.000 1.062 42 N CA 1.500 54.476 53.050 -0.122 0.000 0.704 42 N CB -1.370 37.052 38.487 -0.108 0.000 0.968 42 N HN 1.132 nan 8.380 nan 0.000 0.547 43 G N -1.017 107.745 108.800 -0.062 0.000 2.284 43 G HA2 -0.358 3.420 3.960 -0.303 0.000 0.261 43 G HA3 -0.358 3.420 3.960 -0.303 0.000 0.261 43 G C -0.110 174.768 174.900 -0.036 0.000 0.997 43 G CA 0.917 45.994 45.100 -0.038 0.000 0.621 43 G HN 0.605 nan 8.290 nan 0.000 0.534 44 E N 0.547 120.721 120.200 -0.044 0.000 2.249 44 E HA 0.427 4.595 4.350 -0.303 0.000 0.280 44 E C 0.574 177.155 176.600 -0.031 0.000 1.016 44 E CA -0.877 55.502 56.400 -0.034 0.000 0.830 44 E CB 1.114 30.795 29.700 -0.032 0.000 1.081 44 E HN 0.410 nan 8.360 nan 0.000 0.395 45 R N 3.888 124.373 120.500 -0.025 0.000 2.458 45 R HA 0.059 4.217 4.340 -0.303 0.000 0.303 45 R C -0.415 175.876 176.300 -0.015 0.000 1.013 45 R CA -0.159 55.928 56.100 -0.022 0.000 1.026 45 R CB 0.130 30.415 30.300 -0.024 0.000 0.948 45 R HN 0.529 nan 8.270 nan 0.000 0.417 46 I N 4.401 124.965 120.570 -0.010 0.000 2.556 46 I HA -0.001 3.987 4.170 -0.303 0.000 0.284 46 I C 0.668 176.782 176.117 -0.005 0.000 1.114 46 I CA 0.369 61.668 61.300 -0.001 0.000 1.418 46 I CB 0.875 38.878 38.000 0.005 0.000 1.394 46 I HN 0.594 nan 8.210 nan 0.000 0.552 47 E N 6.444 126.642 120.200 -0.003 0.000 2.313 47 E HA 0.216 4.384 4.350 -0.303 0.000 0.272 47 E C -0.571 176.023 176.600 -0.011 0.000 1.038 47 E CA -0.732 55.664 56.400 -0.005 0.000 0.863 47 E CB 0.804 30.502 29.700 -0.004 0.000 1.060 47 E HN 0.356 nan 8.360 nan 0.000 0.402 48 K N 0.027 120.419 120.400 -0.013 0.000 3.898 48 K HA -0.144 3.994 4.320 -0.303 0.000 0.282 48 K C -1.109 175.462 176.600 -0.048 0.000 1.014 48 K CA -0.121 56.150 56.287 -0.026 0.000 0.848 48 K CB -1.364 31.122 32.500 -0.024 0.000 1.469 48 K HN 0.192 nan 8.250 nan 0.000 0.446 49 V N 1.494 121.382 119.914 -0.042 0.000 2.532 49 V HA 0.237 4.175 4.120 -0.303 0.000 0.295 49 V C 0.700 176.701 176.094 -0.155 0.000 1.041 49 V CA -0.518 61.737 62.300 -0.075 0.000 0.926 49 V CB 1.785 33.619 31.823 0.018 0.000 0.992 49 V HN 0.322 nan 8.190 nan 0.000 0.457 50 E N 2.450 122.396 120.200 -0.422 0.000 2.232 50 E HA 0.688 4.856 4.350 -0.303 0.000 0.265 50 E C -1.329 174.849 176.600 -0.704 0.000 1.001 50 E CA -0.679 55.333 56.400 -0.647 0.000 0.870 50 E CB 1.947 31.116 29.700 -0.885 0.000 1.175 50 E HN 0.960 nan 8.360 nan 0.000 0.407 51 H N -2.412 116.370 119.070 -0.479 0.000 3.046 51 H HA 0.344 4.719 4.556 -0.301 0.000 0.361 51 H C -0.735 174.529 175.328 -0.107 0.000 1.235 51 H CA -1.008 54.775 56.048 -0.442 0.000 1.146 51 H CB 0.571 29.604 29.762 -1.216 0.000 1.859 51 H HN 0.437 nan 8.280 nan 0.000 0.548 52 S N 0.845 116.673 115.700 0.213 0.000 2.617 52 S HA 0.123 4.411 4.470 -0.303 0.000 0.255 52 S C -0.293 174.423 174.600 0.193 0.000 1.318 52 S CA -0.563 57.751 58.200 0.191 0.000 0.978 52 S CB 0.334 63.652 63.200 0.196 0.000 0.961 52 S HN 0.701 nan 8.310 nan 0.000 0.582 53 D N 1.045 121.514 120.400 0.114 0.000 2.295 53 D HA 0.210 4.668 4.640 -0.303 0.000 0.248 53 D C -0.016 176.301 176.300 0.029 0.000 1.154 53 D CA -0.394 53.655 54.000 0.081 0.000 0.857 53 D CB 1.011 41.838 40.800 0.045 0.000 1.117 53 D HN 0.487 nan 8.370 nan 0.000 0.468 54 L N 2.626 123.858 121.223 0.014 0.000 2.747 54 L HA -0.124 4.033 4.340 -0.303 0.000 0.286 54 L C 0.170 177.011 176.870 -0.049 0.000 1.216 54 L CA 1.181 55.997 54.840 -0.039 0.000 0.930 54 L CB -0.016 41.990 42.059 -0.087 0.000 1.216 54 L HN 0.274 nan 8.230 nan 0.000 0.486 55 S N 3.767 119.349 115.700 -0.197 0.000 2.697 55 S HA 0.898 5.186 4.470 -0.303 0.000 0.289 55 S C -1.012 173.358 174.600 -0.384 0.000 1.149 55 S CA -0.470 57.513 58.200 -0.363 0.000 0.850 55 S CB 0.979 63.869 63.200 -0.518 0.000 1.151 55 S HN 0.537 nan 8.310 nan 0.000 0.491 56 F N -0.651 119.151 119.950 -0.246 0.000 2.664 56 F HA 0.861 5.298 4.527 -0.150 0.000 0.317 56 F C -0.243 175.618 175.800 0.102 0.000 1.108 56 F CA -0.921 56.991 58.000 -0.148 0.000 0.957 56 F CB 0.865 39.714 39.000 -0.252 0.000 1.365 56 F HN 0.402 nan 8.300 nan 0.000 0.475 57 S N 0.170 116.098 115.700 0.380 0.000 2.758 57 S HA 0.292 4.580 4.470 -0.303 0.000 0.292 57 S C 0.922 175.544 174.600 0.037 0.000 1.131 57 S CA -0.495 57.833 58.200 0.213 0.000 0.997 57 S CB 1.463 64.757 63.200 0.156 0.000 1.111 57 S HN 0.817 nan 8.310 nan 0.000 0.552 58 K N 1.449 121.800 120.400 -0.083 0.000 2.066 58 K HA -0.268 3.870 4.320 -0.303 0.000 0.221 58 K C 0.716 177.049 176.600 -0.444 0.000 1.056 58 K CA 2.388 58.534 56.287 -0.235 0.000 0.950 58 K CB -0.905 31.507 32.500 -0.146 0.000 0.726 58 K HN 0.665 nan 8.250 nan 0.000 0.456 59 D N -1.110 119.128 120.400 -0.270 0.000 2.323 59 D HA -0.110 4.348 4.640 -0.303 0.000 0.239 59 D C -0.216 175.999 176.300 -0.141 0.000 1.129 59 D CA 0.162 54.020 54.000 -0.237 0.000 0.865 59 D CB -0.732 40.026 40.800 -0.070 0.000 0.913 59 D HN 0.690 nan 8.370 nan 0.000 0.517 60 W N -0.146 121.090 121.300 -0.106 0.000 2.062 60 W HA -0.299 4.097 4.660 -0.439 0.000 0.257 60 W C 0.396 176.662 176.519 -0.421 0.000 1.024 60 W CA 0.450 57.588 57.345 -0.345 0.000 0.471 60 W CB -2.434 26.786 29.460 -0.399 0.000 2.039 60 W HN 0.214 nan 8.180 nan 0.000 1.321 61 S N 0.839 116.507 115.700 -0.054 0.000 2.564 61 S HA 0.547 4.835 4.470 -0.303 0.000 0.278 61 S C -0.135 174.306 174.600 -0.265 0.000 1.333 61 S CA -0.598 57.528 58.200 -0.123 0.000 1.048 61 S CB 0.728 63.924 63.200 -0.008 0.000 0.900 61 S HN 0.068 nan 8.310 nan 0.000 0.505 62 F N 1.819 121.564 119.950 -0.341 0.000 2.380 62 F HA 0.560 4.986 4.527 -0.168 0.000 0.325 62 F C 0.299 175.788 175.800 -0.518 0.000 1.136 62 F CA -0.650 57.005 58.000 -0.574 0.000 1.171 62 F CB 0.630 38.998 39.000 -1.053 0.000 1.230 62 F HN 0.761 nan 8.300 nan 0.000 0.554 63 Y N 0.139 120.442 120.300 0.004 0.000 2.562 63 Y HA 0.824 5.189 4.550 -0.308 0.000 0.345 63 Y C -2.088 173.950 175.900 0.230 0.000 1.045 63 Y CA -1.817 56.327 58.100 0.073 0.000 1.028 63 Y CB 1.178 39.665 38.460 0.046 0.000 1.297 63 Y HN 0.523 nan 8.280 nan 0.000 0.463 64 L N 2.952 124.429 121.223 0.423 0.000 2.518 64 L HA 0.668 4.826 4.340 -0.303 0.000 0.257 64 L C -2.054 175.101 176.870 0.476 0.000 0.980 64 L CA -0.725 54.351 54.840 0.394 0.000 0.837 64 L CB 2.516 44.792 42.059 0.363 0.000 1.410 64 L HN 0.857 nan 8.230 nan 0.000 0.410 65 L N 2.945 124.417 121.223 0.416 0.000 2.349 65 L HA 0.614 4.772 4.340 -0.303 0.000 0.278 65 L C -1.778 175.268 176.870 0.293 0.000 0.996 65 L CA -0.032 55.082 54.840 0.457 0.000 0.825 65 L CB 1.336 43.633 42.059 0.397 0.000 1.243 65 L HN 0.461 nan 8.230 nan 0.000 0.412 66 Y N 5.590 126.062 120.300 0.287 0.000 2.331 66 Y HA 0.605 4.970 4.550 -0.308 0.000 0.338 66 Y C -0.578 175.436 175.900 0.189 0.000 0.992 66 Y CA -0.177 58.041 58.100 0.197 0.000 1.121 66 Y CB 1.282 39.791 38.460 0.082 0.000 1.184 66 Y HN 0.604 nan 8.280 nan 0.000 0.469 67 Y N -0.437 119.935 120.300 0.120 0.000 2.609 67 Y HA 0.866 5.232 4.550 -0.306 0.000 0.342 67 Y C -0.791 175.154 175.900 0.075 0.000 1.058 67 Y CA -1.524 56.615 58.100 0.065 0.000 1.055 67 Y CB 1.885 40.390 38.460 0.075 0.000 1.292 67 Y HN 0.468 nan 8.280 nan 0.000 0.476 68 T N 0.520 115.173 114.554 0.165 0.000 2.942 68 T HA 0.259 4.427 4.350 -0.303 0.000 0.327 68 T C -1.937 172.770 174.700 0.011 0.000 1.360 68 T CA -0.684 61.439 62.100 0.038 0.000 1.055 68 T CB 1.546 70.369 68.868 -0.075 0.000 1.261 68 T HN 0.912 nan 8.240 nan 0.000 0.485 69 E N 3.345 123.451 120.200 -0.156 0.000 2.194 69 E HA 0.564 4.732 4.350 -0.303 0.000 0.284 69 E C -0.888 175.619 176.600 -0.154 0.000 1.035 69 E CA -0.602 55.472 56.400 -0.543 0.000 0.836 69 E CB 0.355 29.655 29.700 -0.668 0.000 1.070 69 E HN 0.447 nan 8.360 nan 0.000 0.401 70 F N 1.179 120.872 119.950 -0.429 0.000 2.685 70 F HA 0.552 4.898 4.527 -0.303 0.000 0.315 70 F C -1.332 174.329 175.800 -0.232 0.000 1.126 70 F CA -1.260 56.573 58.000 -0.278 0.000 0.950 70 F CB 1.561 40.370 39.000 -0.318 0.000 1.360 70 F HN 0.148 nan 8.300 nan 0.000 0.469 71 T N 2.089 116.355 114.554 -0.479 0.000 2.930 71 T HA 0.636 4.803 4.350 -0.303 0.000 0.313 71 T C -3.081 171.413 174.700 -0.343 0.000 1.019 71 T CA -1.835 59.953 62.100 -0.520 0.000 1.004 71 T CB 0.851 69.584 68.868 -0.225 0.000 0.987 71 T HN 0.523 nan 8.240 nan 0.000 0.456 72 P HA 0.248 nan 4.420 nan 0.000 0.266 72 P C -0.290 177.089 177.300 0.131 0.000 1.193 72 P CA 0.118 63.239 63.100 0.035 0.000 0.770 72 P CB 0.481 32.246 31.700 0.107 0.000 0.836 73 T N -2.573 112.131 114.554 0.251 0.000 2.903 73 T HA 0.255 4.423 4.350 -0.303 0.000 0.299 73 T C 0.820 175.629 174.700 0.183 0.000 1.093 73 T CA -0.787 61.414 62.100 0.169 0.000 1.002 73 T CB 1.743 70.697 68.868 0.143 0.000 1.127 73 T HN 0.409 nan 8.240 nan 0.000 0.488 74 E N 0.859 121.130 120.200 0.118 0.000 2.118 74 E HA -0.196 3.972 4.350 -0.303 0.000 0.195 74 E C 1.357 178.015 176.600 0.095 0.000 0.992 74 E CA 1.391 57.849 56.400 0.097 0.000 0.804 74 E CB 0.041 29.777 29.700 0.061 0.000 0.741 74 E HN 0.696 nan 8.360 nan 0.000 0.458 75 K N 0.159 120.611 120.400 0.088 0.000 2.242 75 K HA 0.028 4.166 4.320 -0.303 0.000 0.200 75 K C 0.359 177.001 176.600 0.069 0.000 1.050 75 K CA 0.052 56.378 56.287 0.065 0.000 0.981 75 K CB 0.179 32.704 32.500 0.042 0.000 0.795 75 K HN 0.014 nan 8.250 nan 0.000 0.477 76 D N 2.506 122.965 120.400 0.099 0.000 2.488 76 D HA -0.017 4.441 4.640 -0.303 0.000 0.238 76 D C -0.509 175.827 176.300 0.059 0.000 1.138 76 D CA 0.787 54.809 54.000 0.035 0.000 0.873 76 D CB 0.691 41.555 40.800 0.106 0.000 1.183 76 D HN 0.078 nan 8.370 nan 0.000 0.458 77 E N 1.231 121.356 120.200 -0.125 0.000 2.199 77 E HA 0.345 4.513 4.350 -0.303 0.000 0.269 77 E C -1.141 175.342 176.600 -0.196 0.000 0.899 77 E CA -0.682 55.718 56.400 0.000 0.000 0.772 77 E CB 1.008 30.715 29.700 0.011 0.000 1.155 77 E HN 0.298 nan 8.360 nan 0.000 0.408 78 Y N 0.859 121.303 120.300 0.241 0.000 2.562 78 Y HA 0.809 5.177 4.550 -0.304 0.000 0.343 78 Y C 0.094 176.086 175.900 0.154 0.000 1.025 78 Y CA -0.632 57.548 58.100 0.133 0.000 1.082 78 Y CB 2.345 40.805 38.460 0.000 0.000 1.264 78 Y HN 0.590 nan 8.280 nan 0.000 0.478 79 A N 0.062 123.013 122.820 0.219 0.000 2.586 79 A HA 0.638 4.776 4.320 -0.303 0.000 0.290 79 A C -1.941 175.689 177.584 0.076 0.000 1.086 79 A CA -0.755 51.373 52.037 0.153 0.000 0.665 79 A CB 0.930 19.991 19.000 0.102 0.000 1.279 79 A HN 0.840 nan 8.150 nan 0.000 0.423 80 c N 0.333 118.967 118.600 0.058 0.000 2.456 80 c HA 0.887 5.275 4.570 -0.303 0.000 0.325 80 c C 0.015 174.097 174.090 -0.013 0.000 1.217 80 c CA -0.428 55.905 56.329 0.007 0.000 1.687 80 c CB 0.917 43.437 42.510 0.016 0.000 2.270 80 c HN 0.934 nan 8.230 nan 0.000 0.499 81 R N 3.857 124.325 120.500 -0.054 0.000 2.437 81 R HA 0.814 4.972 4.340 -0.303 0.000 0.310 81 R C -1.829 174.409 176.300 -0.103 0.000 0.955 81 R CA -0.333 55.731 56.100 -0.060 0.000 0.851 81 R CB 1.496 31.762 30.300 -0.057 0.000 1.161 81 R HN 0.649 nan 8.270 nan 0.000 0.446 82 V N 3.839 123.699 119.914 -0.089 0.000 2.760 82 V HA 0.465 4.403 4.120 -0.303 0.000 0.309 82 V C -0.903 175.139 176.094 -0.086 0.000 1.077 82 V CA -0.975 61.252 62.300 -0.122 0.000 0.910 82 V CB 2.087 33.834 31.823 -0.127 0.000 1.008 82 V HN 0.779 nan 8.190 nan 0.000 0.424 83 N N 1.900 120.543 118.700 -0.094 0.000 2.229 83 N HA 0.611 5.169 4.740 -0.303 0.000 0.298 83 N C -1.467 174.041 175.510 -0.004 0.000 1.114 83 N CA -0.431 52.591 53.050 -0.046 0.000 0.776 83 N CB 2.071 40.526 38.487 -0.054 0.000 1.501 83 N HN 0.926 nan 8.380 nan 0.000 0.474 84 H N 1.460 120.471 119.070 -0.097 0.000 3.060 84 H HA 0.116 4.484 4.556 -0.313 0.000 0.330 84 H C -0.131 175.179 175.328 -0.031 0.000 1.305 84 H CA -0.408 55.589 56.048 -0.087 0.000 1.209 84 H CB 1.185 30.871 29.762 -0.126 0.000 1.913 84 H HN 0.273 nan 8.280 nan 0.000 0.534 85 V N 3.125 122.823 119.914 -0.359 0.000 2.439 85 V HA -0.218 3.720 4.120 -0.303 0.000 0.253 85 V C 2.055 178.191 176.094 0.070 0.000 1.074 85 V CA 3.077 65.295 62.300 -0.137 0.000 1.076 85 V CB -0.612 31.095 31.823 -0.193 0.000 0.664 85 V HN 0.860 nan 8.190 nan 0.000 0.461 86 T N -0.370 114.382 114.554 0.330 0.000 3.035 86 T HA 0.107 4.275 4.350 -0.303 0.000 0.268 86 T C 0.638 175.428 174.700 0.151 0.000 1.109 86 T CA 0.281 62.541 62.100 0.267 0.000 1.119 86 T CB -0.336 68.724 68.868 0.319 0.000 0.900 86 T HN 0.390 nan 8.240 nan 0.000 0.503 87 L N 1.136 122.441 121.223 0.137 0.000 2.325 87 L HA 0.363 4.521 4.340 -0.303 0.000 0.279 87 L C 1.631 178.526 176.870 0.041 0.000 1.054 87 L CA -0.676 54.205 54.840 0.067 0.000 0.804 87 L CB 1.669 43.757 42.059 0.049 0.000 1.200 87 L HN 0.009 nan 8.230 nan 0.000 0.436 88 S N 1.246 116.963 115.700 0.028 0.000 2.370 88 S HA -0.162 4.126 4.470 -0.303 0.000 0.226 88 S C 0.402 175.007 174.600 0.009 0.000 1.033 88 S CA 1.296 59.506 58.200 0.018 0.000 1.011 88 S CB -0.148 63.061 63.200 0.015 0.000 0.852 88 S HN 0.796 nan 8.310 nan 0.000 0.457 89 Q N -0.898 118.906 119.800 0.006 0.000 2.737 89 Q HA 0.470 4.628 4.340 -0.303 0.000 0.307 89 Q C -3.507 172.489 176.000 -0.007 0.000 0.905 89 Q CA -2.329 53.473 55.803 -0.003 0.000 0.753 89 Q CB 0.520 29.256 28.738 -0.003 0.000 1.463 89 Q HN -0.166 nan 8.270 nan 0.000 0.455 90 P HA -0.008 nan 4.420 nan 0.000 0.261 90 P C -1.323 175.967 177.300 -0.017 0.000 1.183 90 P CA 0.276 63.361 63.100 -0.024 0.000 0.761 90 P CB 0.391 32.073 31.700 -0.030 0.000 0.785 91 K N 4.238 124.626 120.400 -0.019 0.000 2.185 91 K HA 0.441 4.579 4.320 -0.303 0.000 0.269 91 K C -0.753 175.841 176.600 -0.010 0.000 0.987 91 K CA -0.499 55.782 56.287 -0.010 0.000 0.865 91 K CB 0.488 32.984 32.500 -0.007 0.000 1.090 91 K HN 0.384 nan 8.250 nan 0.000 0.450 92 I N 4.690 125.261 120.570 0.002 0.000 2.378 92 I HA 0.265 4.253 4.170 -0.303 0.000 0.291 92 I C -0.840 175.294 176.117 0.029 0.000 0.992 92 I CA -1.202 60.104 61.300 0.010 0.000 1.154 92 I CB 1.936 39.942 38.000 0.009 0.000 1.315 92 I HN 0.293 nan 8.210 nan 0.000 0.448 93 V N 6.647 126.588 119.914 0.045 0.000 2.444 93 V HA 0.317 4.255 4.120 -0.303 0.000 0.294 93 V C 0.003 176.161 176.094 0.106 0.000 1.022 93 V CA -0.967 61.377 62.300 0.072 0.000 0.850 93 V CB 1.694 33.568 31.823 0.085 0.000 0.992 93 V HN 0.656 nan 8.190 nan 0.000 0.426 94 K N 2.988 123.454 120.400 0.109 0.000 2.154 94 K HA 0.250 4.388 4.320 -0.303 0.000 0.264 94 K C -0.628 176.108 176.600 0.227 0.000 1.008 94 K CA -0.463 55.913 56.287 0.149 0.000 0.937 94 K CB 1.259 33.819 32.500 0.099 0.000 1.002 94 K HN 0.663 nan 8.250 nan 0.000 0.469 95 W N 3.244 124.602 121.300 0.097 0.000 2.287 95 W HA 0.106 4.583 4.660 -0.304 0.000 0.313 95 W C -0.713 175.877 176.519 0.118 0.000 1.267 95 W CA -0.324 57.090 57.345 0.115 0.000 1.201 95 W CB 0.557 30.092 29.460 0.125 0.000 1.196 95 W HN 0.476 nan 8.180 nan 0.000 0.536 96 D N 5.689 125.849 120.400 -0.399 0.000 2.420 96 D HA 0.248 4.706 4.640 -0.303 0.000 0.255 96 D C 1.128 177.044 176.300 -0.641 0.000 1.185 96 D CA -0.378 53.335 54.000 -0.478 0.000 0.904 96 D CB 0.895 41.595 40.800 -0.166 0.000 1.102 96 D HN 0.540 nan 8.370 nan 0.000 0.534 97 R N 1.960 121.865 120.500 -0.992 0.000 2.154 97 R HA -0.157 4.001 4.340 -0.303 0.000 0.236 97 R C 0.562 176.748 176.300 -0.190 0.000 1.121 97 R CA 1.952 57.691 56.100 -0.601 0.000 0.915 97 R CB -0.430 29.582 30.300 -0.479 0.000 0.856 97 R HN 0.578 nan 8.270 nan 0.000 0.431 98 D N 1.045 121.350 120.400 -0.158 0.000 2.856 98 D HA -0.006 4.452 4.640 -0.303 0.000 0.242 98 D C 0.578 176.849 176.300 -0.048 0.000 1.226 98 D CA 0.057 54.017 54.000 -0.067 0.000 0.855 98 D CB -0.127 40.640 40.800 -0.054 0.000 1.065 98 D HN 0.238 nan 8.370 nan 0.000 0.462 99 M N 0.000 119.575 119.600 -0.042 0.000 2.572 99 M HA 0.000 4.298 4.480 -0.303 0.000 0.227 99 M CA 0.000 55.291 55.300 -0.016 0.000 0.988 99 M CB 0.000 32.605 32.600 0.008 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411