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 1hhk_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 0.000 176.307 176.300 0.012 0.000 1.140 0 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 0 M CB 0.000 32.608 32.600 0.013 0.000 1.302 1 I N 2.676 123.241 120.570 -0.008 0.000 2.710 1 I HA -0.011 3.534 4.170 -1.042 0.000 0.286 1 I C -0.041 176.130 176.117 0.090 0.000 1.181 1 I CA 0.854 62.153 61.300 -0.002 0.000 1.430 1 I CB 0.426 38.356 38.000 -0.117 0.000 1.367 1 I HN 0.558 nan 8.210 nan 0.000 0.577 2 Q N 7.080 126.952 119.800 0.120 0.000 2.271 2 Q HA 0.519 4.234 4.340 -1.042 0.000 0.268 2 Q C -1.256 174.867 176.000 0.206 0.000 1.021 2 Q CA -0.854 55.072 55.803 0.204 0.000 0.802 2 Q CB 2.764 31.591 28.738 0.147 0.000 1.282 2 Q HN 0.565 nan 8.270 nan 0.000 0.431 3 R N 1.040 121.714 120.500 0.290 0.000 2.561 3 R HA 0.471 4.186 4.340 -1.042 0.000 0.297 3 R C -0.763 175.673 176.300 0.227 0.000 0.969 3 R CA -0.712 55.520 56.100 0.220 0.000 0.879 3 R CB 1.998 32.417 30.300 0.198 0.000 1.178 3 R HN 0.457 nan 8.270 nan 0.000 0.445 4 T N 4.403 119.047 114.554 0.150 0.000 2.901 4 T HA 0.139 3.864 4.350 -1.042 0.000 0.301 4 T C -1.997 172.731 174.700 0.047 0.000 1.012 4 T CA -1.094 61.058 62.100 0.087 0.000 1.135 4 T CB 0.511 69.424 68.868 0.075 0.000 0.936 4 T HN 0.342 nan 8.240 nan 0.000 0.539 5 P HA 0.140 nan 4.420 nan 0.000 0.267 5 P C -0.453 176.854 177.300 0.012 0.000 1.205 5 P CA -0.257 62.831 63.100 -0.020 0.000 0.765 5 P CB 0.619 32.151 31.700 -0.280 0.000 0.828 6 K N 3.322 123.754 120.400 0.053 0.000 2.218 6 K HA 0.493 4.188 4.320 -1.042 0.000 0.276 6 K C 0.147 176.766 176.600 0.033 0.000 1.022 6 K CA -0.483 55.831 56.287 0.045 0.000 0.946 6 K CB 0.646 33.180 32.500 0.057 0.000 1.000 6 K HN 0.457 nan 8.250 nan 0.000 0.468 7 I N 2.218 122.820 120.570 0.054 0.000 2.533 7 I HA 0.203 3.748 4.170 -1.042 0.000 0.290 7 I C -0.696 175.510 176.117 0.148 0.000 1.056 7 I CA -0.688 60.657 61.300 0.076 0.000 1.057 7 I CB 2.027 40.048 38.000 0.036 0.000 1.240 7 I HN 0.414 nan 8.210 nan 0.000 0.423 8 Q N 4.889 124.838 119.800 0.249 0.000 2.323 8 Q HA 0.605 4.320 4.340 -1.042 0.000 0.271 8 Q C -1.416 174.853 176.000 0.448 0.000 1.048 8 Q CA -0.744 55.264 55.803 0.342 0.000 0.792 8 Q CB 3.730 32.693 28.738 0.374 0.000 1.280 8 Q HN 0.490 nan 8.270 nan 0.000 0.441 9 V N 4.576 124.733 119.914 0.405 0.000 2.444 9 V HA 0.766 4.261 4.120 -1.042 0.000 0.294 9 V C -1.898 174.468 176.094 0.453 0.000 1.022 9 V CA -0.206 62.259 62.300 0.275 0.000 0.850 9 V CB 0.779 32.710 31.823 0.181 0.000 0.992 9 V HN 0.766 nan 8.190 nan 0.000 0.426 10 Y N 2.559 122.953 120.300 0.156 0.000 2.713 10 Y HA 0.828 4.744 4.550 -1.057 0.000 0.335 10 Y C -0.466 175.465 175.900 0.051 0.000 1.222 10 Y CA -0.676 57.575 58.100 0.251 0.000 1.061 10 Y CB 0.782 39.365 38.460 0.204 0.000 1.314 10 Y HN 0.680 nan 8.280 nan 0.000 0.453 11 S N 0.630 116.503 115.700 0.287 0.000 2.651 11 S HA 0.467 4.312 4.470 -1.042 0.000 0.291 11 S C 0.738 175.467 174.600 0.215 0.000 1.141 11 S CA -0.610 57.675 58.200 0.141 0.000 1.027 11 S CB 2.232 65.639 63.200 0.345 0.000 1.043 11 S HN 0.998 nan 8.310 nan 0.000 0.530 12 R N 0.425 120.992 120.500 0.112 0.000 2.073 12 R HA -0.047 3.668 4.340 -1.042 0.000 0.234 12 R C 0.122 176.334 176.300 -0.147 0.000 1.134 12 R CA 1.203 57.276 56.100 -0.043 0.000 0.952 12 R CB -0.181 30.015 30.300 -0.173 0.000 0.850 12 R HN 0.755 nan 8.270 nan 0.000 0.433 13 H N -0.321 118.857 119.070 0.179 0.000 2.573 13 H HA 0.317 4.251 4.556 -1.036 0.000 0.351 13 H C -2.293 173.135 175.328 0.167 0.000 1.163 13 H CA -2.685 53.446 56.048 0.139 0.000 1.205 13 H CB 1.288 31.113 29.762 0.105 0.000 1.605 13 H HN 0.023 nan 8.280 nan 0.000 0.525 14 P HA -0.060 nan 4.420 nan 0.000 0.259 14 P C -0.617 176.810 177.300 0.210 0.000 1.163 14 P CA 0.266 63.490 63.100 0.207 0.000 0.760 14 P CB 0.251 32.036 31.700 0.143 0.000 0.762 15 A N 4.112 127.085 122.820 0.255 0.000 2.454 15 A HA 0.181 3.876 4.320 -1.042 0.000 0.260 15 A C 0.176 177.838 177.584 0.130 0.000 1.106 15 A CA 0.072 52.254 52.037 0.242 0.000 0.780 15 A CB -0.154 19.120 19.000 0.457 0.000 1.044 15 A HN 0.533 nan 8.150 nan 0.000 0.498 16 E N 2.589 122.828 120.200 0.065 0.000 2.224 16 E HA 0.203 3.928 4.350 -1.042 0.000 0.265 16 E C -1.031 175.570 176.600 0.002 0.000 0.878 16 E CA -1.068 55.351 56.400 0.032 0.000 0.759 16 E CB 1.340 31.048 29.700 0.013 0.000 1.164 16 E HN 0.695 nan 8.360 nan 0.000 0.414 17 N N 1.087 119.797 118.700 0.016 0.000 2.458 17 N HA 0.125 4.240 4.740 -1.042 0.000 0.258 17 N C 1.045 176.543 175.510 -0.019 0.000 1.219 17 N CA 1.165 54.218 53.050 0.005 0.000 0.902 17 N CB 1.068 39.571 38.487 0.027 0.000 1.076 17 N HN 0.908 nan 8.380 nan 0.000 0.455 18 G N 0.808 109.584 108.800 -0.039 0.000 2.176 18 G HA2 -0.276 3.059 3.960 -1.042 0.000 0.253 18 G HA3 -0.276 3.059 3.960 -1.042 0.000 0.253 18 G C -0.170 174.691 174.900 -0.065 0.000 0.979 18 G CA 0.075 45.150 45.100 -0.042 0.000 0.641 18 G HN 0.545 nan 8.290 nan 0.000 0.530 19 K N 1.130 121.477 120.400 -0.089 0.000 2.244 19 K HA 0.571 4.267 4.320 -1.042 0.000 0.260 19 K C 0.070 176.577 176.600 -0.156 0.000 0.951 19 K CA -0.465 55.763 56.287 -0.098 0.000 0.826 19 K CB 1.792 34.249 32.500 -0.072 0.000 1.108 19 K HN 0.154 nan 8.250 nan 0.000 0.433 20 S N 2.174 117.792 115.700 -0.137 0.000 2.560 20 S HA 0.075 3.920 4.470 -1.042 0.000 0.284 20 S C 0.152 174.679 174.600 -0.121 0.000 1.327 20 S CA -0.260 57.844 58.200 -0.161 0.000 1.055 20 S CB 0.221 63.353 63.200 -0.112 0.000 0.868 20 S HN 0.638 nan 8.310 nan 0.000 0.506 21 N N -0.333 118.279 118.700 -0.147 0.000 3.364 21 N HA 0.518 4.633 4.740 -1.042 0.000 0.294 21 N C -2.148 173.429 175.510 0.112 0.000 1.562 21 N CA -0.683 52.421 53.050 0.091 0.000 0.862 21 N CB 0.751 39.232 38.487 -0.009 0.000 1.691 21 N HN 0.429 nan 8.380 nan 0.000 0.572 22 F N 0.809 120.917 119.950 0.263 0.000 2.547 22 F HA 0.507 4.415 4.527 -1.033 0.000 0.316 22 F C -0.212 175.545 175.800 -0.072 0.000 1.121 22 F CA -0.709 57.373 58.000 0.137 0.000 0.911 22 F CB 1.634 40.648 39.000 0.023 0.000 1.179 22 F HN 0.238 nan 8.300 nan 0.000 0.443 23 L N 4.762 125.765 121.223 -0.366 0.000 2.276 23 L HA 0.526 4.241 4.340 -1.042 0.000 0.286 23 L C -0.814 175.804 176.870 -0.420 0.000 1.061 23 L CA -0.049 54.270 54.840 -0.868 0.000 0.807 23 L CB 0.324 41.441 42.059 -1.569 0.000 1.177 23 L HN 0.471 nan 8.230 nan 0.000 0.429 24 N N 3.325 121.722 118.700 -0.504 0.000 2.335 24 N HA 0.487 4.602 4.740 -1.042 0.000 0.304 24 N C -1.556 173.728 175.510 -0.376 0.000 1.135 24 N CA -0.352 52.433 53.050 -0.442 0.000 0.817 24 N CB 1.945 39.918 38.487 -0.856 0.000 1.294 24 N HN 0.634 nan 8.380 nan 0.000 0.497 25 c N 2.899 121.458 118.600 -0.068 0.000 2.442 25 c HA 0.426 4.372 4.570 -1.042 0.000 0.335 25 c C -1.269 172.997 174.090 0.293 0.000 1.134 25 c CA -0.728 55.648 56.329 0.079 0.000 1.344 25 c CB -1.078 41.455 42.510 0.038 0.000 1.956 25 c HN 0.670 nan 8.230 nan 0.000 0.438 26 Y N 6.473 126.918 120.300 0.243 0.000 2.335 26 Y HA 0.615 4.473 4.550 -1.153 0.000 0.339 26 Y C -0.128 175.933 175.900 0.270 0.000 0.987 26 Y CA -0.618 57.670 58.100 0.313 0.000 1.140 26 Y CB 1.388 40.080 38.460 0.387 0.000 1.173 26 Y HN 0.671 nan 8.280 nan 0.000 0.486 27 V N 3.539 123.429 119.914 -0.040 0.000 2.495 27 V HA 0.931 4.426 4.120 -1.042 0.000 0.298 27 V C -0.575 175.497 176.094 -0.037 0.000 1.031 27 V CA -0.371 61.895 62.300 -0.056 0.000 0.871 27 V CB 0.890 32.675 31.823 -0.064 0.000 0.988 27 V HN 0.843 nan 8.190 nan 0.000 0.432 28 S N 1.818 117.532 115.700 0.023 0.000 2.607 28 S HA 0.857 4.702 4.470 -1.042 0.000 0.273 28 S C 0.609 175.331 174.600 0.203 0.000 1.148 28 S CA -0.054 58.191 58.200 0.076 0.000 0.833 28 S CB 1.320 64.390 63.200 -0.215 0.000 1.130 28 S HN 2.657 nan 8.310 nan 0.000 0.470 29 G N 0.437 109.304 108.800 0.112 0.000 2.160 29 G HA2 -0.193 3.142 3.960 -1.042 0.000 0.251 29 G HA3 -0.193 3.142 3.960 -1.042 0.000 0.251 29 G C -0.237 174.750 174.900 0.146 0.000 1.008 29 G CA 0.604 45.760 45.100 0.094 0.000 0.724 29 G HN 1.595 nan 8.290 nan 0.000 0.514 30 F N -0.954 119.048 119.950 0.087 0.000 2.450 30 F HA 0.915 4.821 4.527 -1.035 0.000 0.328 30 F C 0.134 176.105 175.800 0.286 0.000 1.068 30 F CA -1.879 56.154 58.000 0.055 0.000 1.007 30 F CB 1.409 40.270 39.000 -0.233 0.000 1.251 30 F HN 0.189 nan 8.300 nan 0.000 0.492 31 H N 1.105 120.453 119.070 0.462 0.000 3.129 31 H HA 0.298 4.228 4.556 -1.044 0.000 0.342 31 H C -3.013 172.607 175.328 0.487 0.000 1.092 31 H CA -1.516 54.814 56.048 0.470 0.000 1.310 31 H CB 2.962 32.856 29.762 0.221 0.000 1.932 31 H HN 0.486 nan 8.280 nan 0.000 0.507 32 P HA -0.007 nan 4.420 nan 0.000 0.280 32 P C 0.578 178.016 177.300 0.229 0.000 1.278 32 P CA 0.006 63.224 63.100 0.196 0.000 0.787 32 P CB 0.795 32.576 31.700 0.135 0.000 1.163 33 S N -2.717 112.887 115.700 -0.160 0.000 2.528 33 S HA 0.010 3.855 4.470 -1.042 0.000 0.219 33 S C 0.077 174.696 174.600 0.031 0.000 0.985 33 S CA -0.107 57.907 58.200 -0.310 0.000 0.914 33 S CB -0.979 61.515 63.200 -1.177 0.000 0.776 33 S HN 0.367 nan 8.310 nan 0.000 0.526 34 D N 1.703 122.112 120.400 0.014 0.000 2.383 34 D HA 0.581 4.596 4.640 -1.042 0.000 0.252 34 D C -0.474 175.854 176.300 0.046 0.000 1.166 34 D CA 0.126 54.120 54.000 -0.010 0.000 0.879 34 D CB 0.767 41.536 40.800 -0.053 0.000 1.164 34 D HN 0.391 nan 8.370 nan 0.000 0.462 35 I N 0.300 120.851 120.570 -0.032 0.000 2.908 35 I HA 0.260 3.805 4.170 -1.042 0.000 0.300 35 I C -1.744 174.283 176.117 -0.149 0.000 1.385 35 I CA -0.793 60.440 61.300 -0.111 0.000 1.004 35 I CB 2.119 39.848 38.000 -0.453 0.000 1.309 35 I HN 0.283 nan 8.210 nan 0.000 0.449 36 E N 5.704 125.799 120.200 -0.176 0.000 2.199 36 E HA 0.653 4.378 4.350 -1.042 0.000 0.265 36 E C -2.016 174.409 176.600 -0.291 0.000 0.882 36 E CA -0.619 55.670 56.400 -0.184 0.000 0.759 36 E CB 2.031 31.657 29.700 -0.122 0.000 1.148 36 E HN 0.410 nan 8.360 nan 0.000 0.412 37 V N 4.853 124.499 119.914 -0.446 0.000 2.525 37 V HA 0.361 3.857 4.120 -1.042 0.000 0.299 37 V C -0.772 175.029 176.094 -0.488 0.000 1.034 37 V CA -0.896 61.030 62.300 -0.622 0.000 0.863 37 V CB 1.843 32.895 31.823 -1.285 0.000 0.999 37 V HN 0.733 nan 8.190 nan 0.000 0.423 38 D N 3.849 124.081 120.400 -0.281 0.000 2.433 38 D HA 0.672 4.687 4.640 -1.042 0.000 0.236 38 D C -0.804 175.425 176.300 -0.117 0.000 1.026 38 D CA -0.336 53.568 54.000 -0.160 0.000 0.884 38 D CB 3.028 43.769 40.800 -0.099 0.000 1.384 38 D HN 0.295 nan 8.370 nan 0.000 0.477 39 L N 1.540 122.722 121.223 -0.068 0.000 2.329 39 L HA 0.533 4.248 4.340 -1.042 0.000 0.279 39 L C -0.564 176.303 176.870 -0.004 0.000 1.014 39 L CA -0.733 54.083 54.840 -0.040 0.000 0.814 39 L CB 1.556 43.583 42.059 -0.052 0.000 1.257 39 L HN 0.107 nan 8.230 nan 0.000 0.424 40 L N 3.079 124.318 121.223 0.026 0.000 2.362 40 L HA 0.578 4.293 4.340 -1.042 0.000 0.271 40 L C -0.520 176.364 176.870 0.023 0.000 1.002 40 L CA -0.707 54.144 54.840 0.018 0.000 0.818 40 L CB 2.217 44.276 42.059 -0.001 0.000 1.298 40 L HN 0.490 nan 8.230 nan 0.000 0.420 41 K N 2.923 123.289 120.400 -0.057 0.000 2.394 41 K HA 0.294 3.989 4.320 -1.042 0.000 0.260 41 K C -0.350 176.119 176.600 -0.219 0.000 0.967 41 K CA -0.466 55.652 56.287 -0.281 0.000 0.855 41 K CB 0.662 33.049 32.500 -0.188 0.000 1.101 41 K HN 0.664 nan 8.250 nan 0.000 0.433 42 N N 3.388 121.940 118.700 -0.247 0.000 2.716 42 N HA -0.243 3.872 4.740 -1.042 0.000 0.250 42 N C 0.582 176.049 175.510 -0.073 0.000 1.033 42 N CA 1.501 54.472 53.050 -0.132 0.000 0.727 42 N CB -1.075 37.342 38.487 -0.116 0.000 0.950 42 N HN 1.121 nan 8.380 nan 0.000 0.541 43 G N -0.905 107.860 108.800 -0.057 0.000 2.299 43 G HA2 -0.341 2.994 3.960 -1.042 0.000 0.237 43 G HA3 -0.341 2.994 3.960 -1.042 0.000 0.237 43 G C -0.043 174.839 174.900 -0.029 0.000 1.027 43 G CA 0.610 45.691 45.100 -0.032 0.000 0.619 43 G HN 0.561 nan 8.290 nan 0.000 0.513 44 E N 0.476 120.655 120.200 -0.036 0.000 2.314 44 E HA 0.523 4.248 4.350 -1.042 0.000 0.262 44 E C 0.298 176.887 176.600 -0.020 0.000 1.093 44 E CA -0.850 55.535 56.400 -0.025 0.000 0.908 44 E CB 0.602 30.287 29.700 -0.024 0.000 1.091 44 E HN 0.300 nan 8.360 nan 0.000 0.425 45 R N 2.475 122.966 120.500 -0.014 0.000 2.297 45 R HA 0.289 4.004 4.340 -1.042 0.000 0.308 45 R C -0.446 175.853 176.300 -0.001 0.000 1.029 45 R CA -0.468 55.626 56.100 -0.011 0.000 0.929 45 R CB 0.527 30.818 30.300 -0.015 0.000 1.046 45 R HN 0.457 nan 8.270 nan 0.000 0.461 46 I N 4.269 124.843 120.570 0.006 0.000 2.416 46 I HA -0.007 3.538 4.170 -1.042 0.000 0.288 46 I C 1.215 177.338 176.117 0.009 0.000 1.051 46 I CA -0.199 61.111 61.300 0.017 0.000 1.375 46 I CB 1.456 39.475 38.000 0.031 0.000 1.407 46 I HN 0.609 nan 8.210 nan 0.000 0.516 47 E N 4.381 124.587 120.200 0.010 0.000 2.072 47 E HA -0.097 3.628 4.350 -1.042 0.000 0.190 47 E C 0.781 177.386 176.600 0.008 0.000 0.982 47 E CA 0.999 57.404 56.400 0.008 0.000 0.803 47 E CB 0.039 29.744 29.700 0.007 0.000 0.755 47 E HN 0.419 nan 8.360 nan 0.000 0.453 48 K N 1.636 122.039 120.400 0.006 0.000 2.244 48 K HA 0.276 3.971 4.320 -1.042 0.000 0.263 48 K C -1.215 175.377 176.600 -0.012 0.000 1.103 48 K CA -0.098 56.189 56.287 -0.000 0.000 0.966 48 K CB 0.419 32.922 32.500 0.004 0.000 1.429 48 K HN -0.216 nan 8.250 nan 0.000 0.434 49 V N 3.685 123.590 119.914 -0.015 0.000 2.495 49 V HA 0.323 3.818 4.120 -1.042 0.000 0.298 49 V C -0.271 175.756 176.094 -0.112 0.000 1.031 49 V CA -0.828 61.450 62.300 -0.037 0.000 0.871 49 V CB 1.689 33.535 31.823 0.040 0.000 0.988 49 V HN 0.722 nan 8.190 nan 0.000 0.432 50 E N 2.221 122.182 120.200 -0.398 0.000 2.249 50 E HA 0.713 4.438 4.350 -1.042 0.000 0.263 50 E C -1.251 174.851 176.600 -0.831 0.000 0.950 50 E CA -0.768 55.269 56.400 -0.605 0.000 0.827 50 E CB 2.156 31.407 29.700 -0.749 0.000 1.220 50 E HN 0.976 nan 8.360 nan 0.000 0.411 51 H N -2.371 116.308 119.070 -0.652 0.000 2.980 51 H HA 0.457 4.382 4.556 -1.052 0.000 0.367 51 H C -0.672 174.559 175.328 -0.161 0.000 1.206 51 H CA -1.059 54.629 56.048 -0.600 0.000 1.126 51 H CB 0.871 29.874 29.762 -1.264 0.000 1.838 51 H HN 0.425 nan 8.280 nan 0.000 0.552 52 S N 0.743 116.502 115.700 0.099 0.000 2.598 52 S HA 0.062 3.907 4.470 -1.042 0.000 0.256 52 S C -0.250 174.396 174.600 0.077 0.000 1.350 52 S CA -0.547 57.718 58.200 0.108 0.000 0.984 52 S CB 0.320 63.637 63.200 0.195 0.000 0.930 52 S HN 0.691 nan 8.310 nan 0.000 0.577 53 D N 0.689 121.117 120.400 0.047 0.000 2.302 53 D HA 0.228 4.243 4.640 -1.042 0.000 0.248 53 D C -0.019 176.305 176.300 0.039 0.000 1.094 53 D CA -0.420 53.604 54.000 0.039 0.000 0.897 53 D CB 0.826 41.632 40.800 0.009 0.000 1.200 53 D HN 0.474 nan 8.370 nan 0.000 0.429 54 L N 1.997 123.247 121.223 0.046 0.000 2.534 54 L HA 0.080 3.795 4.340 -1.042 0.000 0.271 54 L C 0.154 177.011 176.870 -0.022 0.000 1.178 54 L CA 0.969 55.818 54.840 0.014 0.000 0.907 54 L CB 0.206 42.271 42.059 0.008 0.000 1.164 54 L HN 0.252 nan 8.230 nan 0.000 0.482 55 S N 3.930 119.512 115.700 -0.197 0.000 2.732 55 S HA 0.890 4.735 4.470 -1.042 0.000 0.293 55 S C -1.058 173.315 174.600 -0.378 0.000 1.159 55 S CA -0.532 57.449 58.200 -0.364 0.000 0.847 55 S CB 0.941 63.826 63.200 -0.525 0.000 1.169 55 S HN 0.506 nan 8.310 nan 0.000 0.501 56 F N -0.736 119.042 119.950 -0.287 0.000 2.662 56 F HA 0.825 4.744 4.527 -1.014 0.000 0.312 56 F C -0.184 175.663 175.800 0.079 0.000 1.113 56 F CA -0.949 56.951 58.000 -0.167 0.000 0.951 56 F CB 0.889 39.732 39.000 -0.263 0.000 1.344 56 F HN 0.387 nan 8.300 nan 0.000 0.462 57 S N 0.238 116.130 115.700 0.320 0.000 2.713 57 S HA 0.292 4.137 4.470 -1.042 0.000 0.277 57 S C 0.953 175.557 174.600 0.006 0.000 1.168 57 S CA -0.831 57.472 58.200 0.172 0.000 0.994 57 S CB 1.404 64.683 63.200 0.131 0.000 1.054 57 S HN 0.776 nan 8.310 nan 0.000 0.555 58 K N 0.797 121.136 120.400 -0.102 0.000 2.209 58 K HA -0.137 3.558 4.320 -1.042 0.000 0.204 58 K C 0.794 177.135 176.600 -0.431 0.000 1.048 58 K CA 1.482 57.616 56.287 -0.256 0.000 0.940 58 K CB -0.134 32.263 32.500 -0.172 0.000 0.729 58 K HN 0.627 nan 8.250 nan 0.000 0.451 59 D N -1.793 118.451 120.400 -0.260 0.000 2.328 59 D HA -0.119 3.896 4.640 -1.042 0.000 0.226 59 D C -0.214 176.005 176.300 -0.135 0.000 1.066 59 D CA -0.005 53.876 54.000 -0.198 0.000 0.861 59 D CB -0.487 40.278 40.800 -0.057 0.000 0.912 59 D HN 0.378 nan 8.370 nan 0.000 0.521 60 W N 0.426 121.688 121.300 -0.064 0.000 2.062 60 W HA -0.284 3.757 4.660 -1.032 0.000 0.257 60 W C 0.399 176.683 176.519 -0.393 0.000 1.024 60 W CA 0.517 57.693 57.345 -0.281 0.000 0.471 60 W CB -2.465 26.772 29.460 -0.373 0.000 2.039 60 W HN 0.188 nan 8.180 nan 0.000 1.321 61 S N 0.398 116.056 115.700 -0.070 0.000 2.601 61 S HA 0.664 4.509 4.470 -1.042 0.000 0.271 61 S C -0.196 174.242 174.600 -0.270 0.000 1.305 61 S CA -0.743 57.366 58.200 -0.152 0.000 1.022 61 S CB 1.019 64.214 63.200 -0.008 0.000 0.940 61 S HN 0.050 nan 8.310 nan 0.000 0.525 62 F N 1.323 121.053 119.950 -0.367 0.000 2.370 62 F HA 0.578 4.466 4.527 -1.064 0.000 0.324 62 F C 0.201 175.629 175.800 -0.621 0.000 1.116 62 F CA -0.639 56.992 58.000 -0.616 0.000 1.123 62 F CB 0.738 39.108 39.000 -1.049 0.000 1.238 62 F HN 0.755 nan 8.300 nan 0.000 0.536 63 Y N -0.604 119.662 120.300 -0.056 0.000 2.562 63 Y HA 0.845 5.458 4.550 0.106 0.000 0.345 63 Y C -2.013 174.042 175.900 0.257 0.000 1.045 63 Y CA -1.914 56.230 58.100 0.073 0.000 1.028 63 Y CB 1.215 39.718 38.460 0.070 0.000 1.297 63 Y HN 0.477 nan 8.280 nan 0.000 0.463 64 L N 3.331 124.844 121.223 0.482 0.000 2.472 64 L HA 0.527 4.242 4.340 -1.042 0.000 0.260 64 L C -1.729 175.477 176.870 0.560 0.000 0.963 64 L CA -0.988 54.122 54.840 0.451 0.000 0.829 64 L CB 2.652 44.958 42.059 0.412 0.000 1.348 64 L HN 0.754 nan 8.230 nan 0.000 0.408 65 L N 2.279 123.808 121.223 0.511 0.000 2.305 65 L HA 0.568 4.283 4.340 -1.042 0.000 0.284 65 L C -1.391 175.707 176.870 0.380 0.000 1.013 65 L CA 0.060 55.228 54.840 0.546 0.000 0.819 65 L CB 1.031 43.350 42.059 0.434 0.000 1.227 65 L HN 0.280 nan 8.230 nan 0.000 0.417 66 Y N 5.103 125.573 120.300 0.283 0.000 2.387 66 Y HA 0.650 4.575 4.550 -1.043 0.000 0.336 66 Y C -0.678 175.314 175.900 0.154 0.000 1.067 66 Y CA -0.122 58.057 58.100 0.132 0.000 1.114 66 Y CB 1.578 40.060 38.460 0.037 0.000 1.208 66 Y HN 0.587 nan 8.280 nan 0.000 0.458 67 Y N -1.207 119.177 120.300 0.139 0.000 2.592 67 Y HA 0.723 4.643 4.550 -1.050 0.000 0.334 67 Y C -1.035 174.933 175.900 0.114 0.000 1.136 67 Y CA -1.177 56.967 58.100 0.075 0.000 1.042 67 Y CB 1.672 40.164 38.460 0.055 0.000 1.325 67 Y HN 0.522 nan 8.280 nan 0.000 0.457 68 T N 1.179 115.872 114.554 0.232 0.000 2.894 68 T HA 0.358 4.083 4.350 -1.042 0.000 0.309 68 T C -1.530 173.167 174.700 -0.005 0.000 1.208 68 T CA -0.779 61.385 62.100 0.107 0.000 1.016 68 T CB 1.472 70.320 68.868 -0.034 0.000 1.192 68 T HN 0.770 nan 8.240 nan 0.000 0.491 69 E N 2.555 122.615 120.200 -0.232 0.000 2.338 69 E HA 0.533 4.258 4.350 -1.042 0.000 0.272 69 E C -0.775 175.738 176.600 -0.146 0.000 1.029 69 E CA -0.405 55.635 56.400 -0.600 0.000 0.872 69 E CB 0.737 30.084 29.700 -0.589 0.000 1.015 69 E HN 0.447 nan 8.360 nan 0.000 0.417 70 F N -1.522 118.193 119.950 -0.391 0.000 2.693 70 F HA 0.463 4.366 4.527 -1.040 0.000 0.309 70 F C -1.319 174.352 175.800 -0.215 0.000 1.129 70 F CA -1.368 56.467 58.000 -0.275 0.000 0.948 70 F CB 1.159 39.914 39.000 -0.409 0.000 1.315 70 F HN 0.082 nan 8.300 nan 0.000 0.447 71 T N 4.329 118.649 114.554 -0.390 0.000 2.833 71 T HA 0.479 4.204 4.350 -1.042 0.000 0.297 71 T C -2.803 171.630 174.700 -0.445 0.000 1.015 71 T CA -1.117 60.708 62.100 -0.458 0.000 0.963 71 T CB 1.309 70.061 68.868 -0.193 0.000 0.955 71 T HN 0.484 nan 8.240 nan 0.000 0.449 72 P HA 0.206 nan 4.420 nan 0.000 0.269 72 P C -0.071 177.246 177.300 0.028 0.000 1.209 72 P CA -0.151 62.850 63.100 -0.164 0.000 0.776 72 P CB 0.655 32.326 31.700 -0.048 0.000 0.876 73 T N -2.422 112.230 114.554 0.162 0.000 2.883 73 T HA 0.249 3.974 4.350 -1.042 0.000 0.284 73 T C 1.007 175.792 174.700 0.141 0.000 1.041 73 T CA -0.627 61.543 62.100 0.117 0.000 1.007 73 T CB 1.703 70.633 68.868 0.103 0.000 1.220 73 T HN 0.440 nan 8.240 nan 0.000 0.552 74 E N 0.196 120.451 120.200 0.091 0.000 2.152 74 E HA -0.095 3.630 4.350 -1.042 0.000 0.192 74 E C 1.790 178.439 176.600 0.082 0.000 0.983 74 E CA 1.080 57.525 56.400 0.076 0.000 0.818 74 E CB 0.006 29.734 29.700 0.047 0.000 0.758 74 E HN 0.727 nan 8.360 nan 0.000 0.467 75 K N -0.361 120.086 120.400 0.079 0.000 2.352 75 K HA 0.087 3.782 4.320 -1.042 0.000 0.194 75 K C -0.040 176.603 176.600 0.071 0.000 1.038 75 K CA -0.003 56.322 56.287 0.063 0.000 1.023 75 K CB 0.386 32.909 32.500 0.039 0.000 0.840 75 K HN -0.133 nan 8.250 nan 0.000 0.519 76 D N 2.631 123.096 120.400 0.108 0.000 2.304 76 D HA 0.118 4.133 4.640 -1.042 0.000 0.250 76 D C -0.566 175.790 176.300 0.095 0.000 1.107 76 D CA 0.130 54.156 54.000 0.043 0.000 0.885 76 D CB 1.245 42.063 40.800 0.030 0.000 1.192 76 D HN 0.191 nan 8.370 nan 0.000 0.436 77 E N 1.243 121.409 120.200 -0.056 0.000 2.204 77 E HA 0.368 4.093 4.350 -1.042 0.000 0.276 77 E C -0.797 175.724 176.600 -0.131 0.000 0.974 77 E CA -0.579 55.849 56.400 0.047 0.000 0.815 77 E CB 1.389 31.105 29.700 0.026 0.000 1.119 77 E HN 0.351 nan 8.360 nan 0.000 0.393 78 Y N -0.120 120.351 120.300 0.284 0.000 2.576 78 Y HA 0.688 4.614 4.550 -1.040 0.000 0.346 78 Y C -0.003 176.000 175.900 0.172 0.000 1.018 78 Y CA -0.686 57.518 58.100 0.172 0.000 1.050 78 Y CB 2.336 40.830 38.460 0.056 0.000 1.280 78 Y HN 0.625 nan 8.280 nan 0.000 0.474 79 A N 0.072 123.033 122.820 0.234 0.000 2.564 79 A HA 0.663 4.358 4.320 -1.042 0.000 0.291 79 A C -1.984 175.641 177.584 0.067 0.000 1.102 79 A CA -0.740 51.387 52.037 0.149 0.000 0.660 79 A CB 0.992 20.052 19.000 0.101 0.000 1.283 79 A HN 0.835 nan 8.150 nan 0.000 0.430 80 c N 0.311 118.935 118.600 0.041 0.000 2.507 80 c HA 0.892 4.837 4.570 -1.042 0.000 0.319 80 c C -0.139 173.934 174.090 -0.029 0.000 1.208 80 c CA -0.413 55.907 56.329 -0.015 0.000 1.619 80 c CB 0.894 43.397 42.510 -0.012 0.000 2.230 80 c HN 0.891 nan 8.230 nan 0.000 0.492 81 R N 4.417 124.876 120.500 -0.067 0.000 2.476 81 R HA 0.751 4.466 4.340 -1.042 0.000 0.305 81 R C -1.819 174.411 176.300 -0.117 0.000 0.965 81 R CA -0.314 55.745 56.100 -0.069 0.000 0.867 81 R CB 1.531 31.798 30.300 -0.055 0.000 1.176 81 R HN 0.650 nan 8.270 nan 0.000 0.447 82 V N 4.200 124.047 119.914 -0.112 0.000 2.715 82 V HA 0.508 4.003 4.120 -1.042 0.000 0.310 82 V C -0.529 175.501 176.094 -0.107 0.000 1.054 82 V CA -0.911 61.297 62.300 -0.153 0.000 0.928 82 V CB 2.161 33.884 31.823 -0.167 0.000 1.007 82 V HN 0.777 nan 8.190 nan 0.000 0.437 83 N N 2.293 120.927 118.700 -0.110 0.000 2.249 83 N HA 0.542 4.657 4.740 -1.042 0.000 0.296 83 N C -1.340 174.158 175.510 -0.019 0.000 1.051 83 N CA -0.484 52.531 53.050 -0.059 0.000 0.815 83 N CB 2.316 40.764 38.487 -0.065 0.000 1.487 83 N HN 0.891 nan 8.380 nan 0.000 0.475 84 H N 0.030 119.036 119.070 -0.107 0.000 3.042 84 H HA 0.085 4.019 4.556 -1.037 0.000 0.346 84 H C 0.716 176.020 175.328 -0.040 0.000 1.294 84 H CA -0.469 55.522 56.048 -0.095 0.000 1.141 84 H CB 1.764 31.455 29.762 -0.119 0.000 1.872 84 H HN 0.226 nan 8.280 nan 0.000 0.541 85 V N 0.850 120.478 119.914 -0.477 0.000 2.660 85 V HA -0.192 3.303 4.120 -1.042 0.000 0.257 85 V C 1.839 177.900 176.094 -0.055 0.000 1.088 85 V CA 2.297 64.462 62.300 -0.225 0.000 1.106 85 V CB -1.634 30.056 31.823 -0.220 0.000 0.686 85 V HN 0.785 nan 8.190 nan 0.000 0.481 86 T N -2.064 112.538 114.554 0.080 0.000 3.148 86 T HA 0.318 4.043 4.350 -1.042 0.000 0.253 86 T C 0.451 175.208 174.700 0.094 0.000 1.134 86 T CA 0.129 62.314 62.100 0.143 0.000 1.051 86 T CB -0.483 68.548 68.868 0.272 0.000 0.959 86 T HN 0.461 nan 8.240 nan 0.000 0.525 87 L N 2.201 123.466 121.223 0.071 0.000 2.305 87 L HA 0.406 4.121 4.340 -1.042 0.000 0.284 87 L C 1.273 178.154 176.870 0.018 0.000 1.013 87 L CA -0.809 54.056 54.840 0.042 0.000 0.819 87 L CB 1.892 43.973 42.059 0.036 0.000 1.227 87 L HN 0.130 nan 8.230 nan 0.000 0.417 88 S N 1.349 117.057 115.700 0.014 0.000 2.474 88 S HA -0.006 3.839 4.470 -1.042 0.000 0.235 88 S C 0.536 175.135 174.600 -0.001 0.000 0.997 88 S CA 0.461 58.664 58.200 0.005 0.000 0.949 88 S CB -0.003 63.201 63.200 0.006 0.000 0.766 88 S HN 0.736 nan 8.310 nan 0.000 0.517 89 Q N 0.293 120.092 119.800 -0.002 0.000 2.522 89 Q HA 0.345 4.060 4.340 -1.042 0.000 0.285 89 Q C -3.121 172.873 176.000 -0.011 0.000 0.982 89 Q CA -2.219 53.580 55.803 -0.007 0.000 0.805 89 Q CB 2.189 30.924 28.738 -0.005 0.000 1.457 89 Q HN 0.057 nan 8.270 nan 0.000 0.394 90 P HA -0.040 nan 4.420 nan 0.000 0.260 90 P C -0.876 176.412 177.300 -0.021 0.000 1.207 90 P CA 0.123 63.207 63.100 -0.027 0.000 0.780 90 P CB 0.308 31.988 31.700 -0.033 0.000 0.789 91 K N 4.885 125.272 120.400 -0.022 0.000 2.349 91 K HA 0.259 3.954 4.320 -1.042 0.000 0.288 91 K C -0.326 176.264 176.600 -0.016 0.000 1.058 91 K CA -0.060 56.218 56.287 -0.014 0.000 0.953 91 K CB -0.324 32.168 32.500 -0.012 0.000 0.997 91 K HN 0.380 nan 8.250 nan 0.000 0.477 92 I N 5.208 125.777 120.570 -0.002 0.000 2.354 92 I HA 0.274 3.819 4.170 -1.042 0.000 0.292 92 I C -0.745 175.387 176.117 0.026 0.000 0.989 92 I CA -1.303 60.001 61.300 0.006 0.000 1.188 92 I CB 1.773 39.778 38.000 0.008 0.000 1.342 92 I HN 0.235 nan 8.210 nan 0.000 0.457 93 V N 6.759 126.697 119.914 0.041 0.000 2.444 93 V HA 0.313 3.808 4.120 -1.042 0.000 0.294 93 V C 0.098 176.253 176.094 0.102 0.000 1.022 93 V CA -0.950 61.391 62.300 0.068 0.000 0.850 93 V CB 1.655 33.524 31.823 0.076 0.000 0.992 93 V HN 0.654 nan 8.190 nan 0.000 0.426 94 K N 2.902 123.367 120.400 0.109 0.000 2.185 94 K HA 0.229 3.924 4.320 -1.042 0.000 0.271 94 K C -0.634 176.104 176.600 0.229 0.000 1.013 94 K CA -0.509 55.869 56.287 0.152 0.000 0.943 94 K CB 1.362 33.927 32.500 0.108 0.000 0.998 94 K HN 0.685 nan 8.250 nan 0.000 0.468 95 W N 4.139 125.498 121.300 0.098 0.000 2.345 95 W HA 0.073 4.107 4.660 -1.043 0.000 0.308 95 W C -0.531 176.061 176.519 0.120 0.000 1.273 95 W CA -0.256 57.156 57.345 0.111 0.000 1.243 95 W CB 0.368 29.901 29.460 0.121 0.000 1.260 95 W HN 0.433 nan 8.180 nan 0.000 0.509 96 D N 4.916 125.160 120.400 -0.261 0.000 2.192 96 D HA 0.249 4.264 4.640 -1.042 0.000 0.246 96 D C 1.006 176.894 176.300 -0.688 0.000 1.042 96 D CA -0.393 53.382 54.000 -0.375 0.000 0.847 96 D CB 1.479 42.200 40.800 -0.130 0.000 1.186 96 D HN 0.600 nan 8.370 nan 0.000 0.461 97 R N 1.900 121.950 120.500 -0.751 0.000 2.189 97 R HA -0.051 3.664 4.340 -1.042 0.000 0.218 97 R C 0.023 176.227 176.300 -0.159 0.000 1.074 97 R CA 0.890 56.643 56.100 -0.579 0.000 0.991 97 R CB 0.193 30.247 30.300 -0.409 0.000 0.883 97 R HN 0.382 nan 8.270 nan 0.000 0.457 98 D N -0.292 120.027 120.400 -0.134 0.000 2.460 98 D HA 0.177 4.192 4.640 -1.042 0.000 0.229 98 D C 0.095 176.390 176.300 -0.008 0.000 1.170 98 D CA 0.444 54.418 54.000 -0.043 0.000 0.827 98 D CB 0.355 41.126 40.800 -0.048 0.000 0.973 98 D HN 0.061 nan 8.370 nan 0.000 0.496 99 M N 0.000 119.613 119.600 0.021 0.000 2.572 99 M HA 0.000 3.855 4.480 -1.042 0.000 0.227 99 M CA 0.000 55.332 55.300 0.053 0.000 0.988 99 M CB 0.000 32.628 32.600 0.047 0.000 1.302 99 M HN 0.000 nan 8.290 nan 0.000 0.411