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 2qe9_1_B DATA FIRST_RESID -10 DATA SEQUENCE HHHHENLYFQ GXXKFFEYNW QVRDQWFTWC HQLTTEELLK NRLGGVENIL DATA SEQUENCE YTLFHIIDVE YSWIRAIQGK EDIAVQFADY QTLNKVKSLS NTFRTEIIDV DATA SEQUENCE LQTHSDQIKD ELVSVPWETG VLYTRDEILH HIIAHEIHHI GQLSVWAREL DATA SEQUENCE KLSPVSASFI GR 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 -10 H HA 0.000 nan 4.556 nan 0.000 0.296 -10 H C 0.000 175.081 175.328 -0.412 0.000 0.993 -10 H CA 0.000 55.892 56.048 -0.260 0.000 1.023 -10 H CB 0.000 29.641 29.762 -0.202 0.000 1.292 -9 H N 3.791 122.457 119.070 -0.674 0.000 2.463 -9 H HA 0.289 4.844 4.556 -0.001 0.000 0.332 -9 H C -0.310 174.630 175.328 -0.647 0.000 1.127 -9 H CA -0.547 55.232 56.048 -0.449 0.000 1.238 -9 H CB 1.206 30.817 29.762 -0.252 0.000 1.478 -9 H HN 0.626 nan 8.280 nan 0.000 0.499 -8 H N -0.082 118.978 119.070 -0.017 0.000 2.533 -8 H HA 0.120 4.676 4.556 -0.001 0.000 0.343 -8 H C 0.418 175.799 175.328 0.088 0.000 1.160 -8 H CA -0.598 55.488 56.048 0.063 0.000 1.218 -8 H CB 1.038 30.863 29.762 0.105 0.000 1.566 -8 H HN 0.528 nan 8.280 nan 0.000 0.522 -7 H N 1.879 121.048 119.070 0.164 0.000 2.815 -7 H HA -0.004 4.552 4.556 -0.001 0.000 0.350 -7 H C -0.302 175.104 175.328 0.130 0.000 1.080 -7 H CA 0.054 56.170 56.048 0.114 0.000 1.433 -7 H CB 0.608 30.428 29.762 0.097 0.000 1.432 -7 H HN 0.724 nan 8.280 nan 0.000 0.592 -6 E N 2.679 122.945 120.200 0.110 0.000 2.465 -6 E HA -0.101 4.248 4.350 -0.001 0.000 0.260 -6 E C 0.163 176.979 176.600 0.360 0.000 0.980 -6 E CA -0.059 56.475 56.400 0.223 0.000 0.927 -6 E CB 0.259 30.077 29.700 0.197 0.000 0.934 -6 E HN 0.545 nan 8.360 nan 0.000 0.459 -5 N N 2.469 121.342 118.700 0.288 0.000 2.525 -5 N HA 0.002 4.741 4.740 -0.001 0.000 0.271 -5 N C 0.604 176.282 175.510 0.280 0.000 1.194 -5 N CA -0.275 52.932 53.050 0.262 0.000 0.964 -5 N CB 0.729 39.343 38.487 0.213 0.000 1.126 -5 N HN 0.428 nan 8.380 nan 0.000 0.452 -4 L N -0.025 121.325 121.223 0.212 0.000 2.079 -4 L HA -0.216 4.124 4.340 -0.001 0.000 0.210 -4 L C 2.016 178.990 176.870 0.174 0.000 1.081 -4 L CA 1.428 56.366 54.840 0.163 0.000 0.752 -4 L CB -0.623 41.505 42.059 0.114 0.000 0.896 -4 L HN 0.690 nan 8.230 nan 0.000 0.433 -3 Y N 0.103 120.475 120.300 0.120 0.000 2.097 -3 Y HA -0.364 4.185 4.550 -0.001 0.000 0.282 -3 Y C 2.444 178.438 175.900 0.156 0.000 1.152 -3 Y CA 1.797 59.971 58.100 0.124 0.000 1.136 -3 Y CB -0.519 38.020 38.460 0.132 0.000 0.975 -3 Y HN 0.077 nan 8.280 nan 0.000 0.498 -2 F N 1.397 121.385 119.950 0.063 0.000 2.102 -2 F HA -0.223 4.303 4.527 -0.001 0.000 0.298 -2 F C 2.354 178.121 175.800 -0.055 0.000 1.105 -2 F CA 2.174 60.154 58.000 -0.034 0.000 1.239 -2 F CB -0.697 38.370 39.000 0.111 0.000 0.991 -2 F HN 0.182 nan 8.300 nan 0.000 0.474 -1 Q N 0.407 120.193 119.800 -0.024 0.000 2.096 -1 Q HA -0.070 4.270 4.340 -0.001 0.000 0.204 -1 Q C 1.626 177.511 176.000 -0.192 0.000 0.982 -1 Q CA 0.898 56.635 55.803 -0.109 0.000 0.850 -1 Q CB -0.904 27.853 28.738 0.032 0.000 0.901 -1 Q HN 0.496 nan 8.270 nan 0.000 0.422 4 F N 1.373 121.314 119.950 -0.015 0.000 2.146 4 F HA -0.002 4.524 4.527 -0.001 0.000 0.298 4 F C 2.134 177.801 175.800 -0.222 0.000 1.096 4 F CA 1.368 59.337 58.000 -0.051 0.000 1.275 4 F CB -0.444 38.399 39.000 -0.262 0.000 1.008 4 F HN -0.066 nan 8.300 nan 0.000 0.480 5 F N 0.714 120.538 119.950 -0.210 0.000 2.095 5 F HA -0.205 4.322 4.527 -0.000 0.000 0.298 5 F C 2.352 177.550 175.800 -1.003 0.000 1.104 5 F CA 1.741 59.277 58.000 -0.773 0.000 1.232 5 F CB -0.884 37.503 39.000 -1.022 0.000 0.987 5 F HN -0.001 nan 8.300 nan 0.000 0.475 6 E N -1.031 118.951 120.200 -0.364 0.000 2.058 6 E HA -0.290 4.060 4.350 -0.001 0.000 0.194 6 E C 1.974 178.554 176.600 -0.033 0.000 0.997 6 E CA 1.650 57.980 56.400 -0.117 0.000 0.801 6 E CB -0.558 29.130 29.700 -0.019 0.000 0.746 6 E HN 0.536 nan 8.360 nan 0.000 0.450 7 Y N 2.319 122.521 120.300 -0.163 0.000 2.081 7 Y HA -0.301 4.248 4.550 -0.001 0.000 0.280 7 Y C 1.885 177.746 175.900 -0.064 0.000 1.163 7 Y CA 1.848 59.847 58.100 -0.169 0.000 1.135 7 Y CB -0.316 38.050 38.460 -0.156 0.000 0.970 7 Y HN -0.039 nan 8.280 nan 0.000 0.498 8 N N -0.104 118.462 118.700 -0.223 0.000 2.069 8 N HA -0.220 4.519 4.740 -0.001 0.000 0.191 8 N C 1.603 177.090 175.510 -0.039 0.000 1.031 8 N CA 1.822 54.714 53.050 -0.263 0.000 0.852 8 N CB -0.836 37.534 38.487 -0.195 0.000 1.018 8 N HN 0.525 nan 8.380 nan 0.000 0.423 9 W N 1.921 123.217 121.300 -0.007 0.000 2.358 9 W HA -0.017 4.642 4.660 -0.000 0.000 0.303 9 W C 2.400 178.918 176.519 -0.001 0.000 1.208 9 W CA 0.342 57.712 57.345 0.040 0.000 1.274 9 W CB -1.258 28.265 29.460 0.105 0.000 1.138 9 W HN 0.310 nan 8.180 nan 0.000 0.515 10 Q N 0.405 120.306 119.800 0.168 0.000 2.050 10 Q HA -0.169 4.171 4.340 -0.001 0.000 0.202 10 Q C 2.083 178.073 176.000 -0.017 0.000 0.980 10 Q CA 2.300 58.138 55.803 0.059 0.000 0.840 10 Q CB -0.304 28.430 28.738 -0.005 0.000 0.898 10 Q HN 0.016 nan 8.270 nan 0.000 0.424 11 V N 1.228 121.056 119.914 -0.143 0.000 2.332 11 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 11 V C 2.568 178.683 176.094 0.035 0.000 1.055 11 V CA 2.232 64.451 62.300 -0.136 0.000 1.038 11 V CB -0.780 30.843 31.823 -0.334 0.000 0.651 11 V HN 0.412 nan 8.190 nan 0.000 0.450 12 R N -0.019 120.493 120.500 0.020 0.000 2.083 12 R HA -0.212 4.127 4.340 -0.001 0.000 0.237 12 R C 2.081 178.332 176.300 -0.083 0.000 1.137 12 R CA 2.189 58.257 56.100 -0.053 0.000 0.951 12 R CB -0.425 29.854 30.300 -0.035 0.000 0.851 12 R HN 0.509 nan 8.270 nan 0.000 0.434 13 D N 0.405 120.880 120.400 0.126 0.000 2.123 13 D HA -0.177 4.462 4.640 -0.001 0.000 0.196 13 D C 2.012 178.431 176.300 0.199 0.000 0.992 13 D CA 1.277 55.443 54.000 0.276 0.000 0.833 13 D CB -0.196 40.734 40.800 0.217 0.000 0.954 13 D HN 0.429 nan 8.370 nan 0.000 0.455 14 Q N -0.976 118.867 119.800 0.071 0.000 2.119 14 Q HA -0.141 4.199 4.340 -0.001 0.000 0.201 14 Q C 2.144 178.124 176.000 -0.033 0.000 0.972 14 Q CA 0.975 56.767 55.803 -0.018 0.000 0.847 14 Q CB -0.150 28.506 28.738 -0.136 0.000 0.903 14 Q HN 0.428 nan 8.270 nan 0.000 0.433 15 W N -0.431 120.852 121.300 -0.028 0.000 2.388 15 W HA -0.112 4.547 4.660 -0.002 0.000 0.294 15 W C 1.705 178.324 176.519 0.166 0.000 1.212 15 W CA 0.396 57.735 57.345 -0.011 0.000 1.271 15 W CB -0.207 29.123 29.460 -0.217 0.000 1.126 15 W HN 0.087 nan 8.180 nan 0.000 0.535 16 F N 0.244 120.416 119.950 0.371 0.000 2.126 16 F HA -0.246 4.281 4.527 -0.000 0.000 0.299 16 F C 2.418 178.380 175.800 0.269 0.000 1.096 16 F CA 1.795 59.971 58.000 0.293 0.000 1.255 16 F CB -1.526 37.592 39.000 0.197 0.000 0.997 16 F HN -0.271 nan 8.300 nan 0.000 0.479 17 T N -1.067 113.719 114.554 0.386 0.000 2.708 17 T HA -0.281 4.069 4.350 -0.001 0.000 0.266 17 T C 1.646 176.505 174.700 0.266 0.000 1.037 17 T CA 1.529 63.777 62.100 0.247 0.000 1.146 17 T CB -0.833 68.116 68.868 0.136 0.000 0.865 17 T HN 0.520 nan 8.240 nan 0.000 0.435 18 W N 1.140 122.483 121.300 0.073 0.000 2.335 18 W HA -0.232 4.427 4.660 -0.000 0.000 0.311 18 W C 2.302 178.920 176.519 0.167 0.000 1.213 18 W CA 0.702 58.071 57.345 0.040 0.000 1.274 18 W CB -0.758 28.616 29.460 -0.143 0.000 1.148 18 W HN 0.191 nan 8.180 nan 0.000 0.498 19 C N -0.397 119.236 119.300 0.554 0.000 2.409 19 C HA -0.225 4.235 4.460 -0.001 0.000 0.284 19 C C 2.658 177.723 174.990 0.124 0.000 1.354 19 C CA 1.276 60.509 59.018 0.358 0.000 1.787 19 C CB -2.006 26.040 27.740 0.511 0.000 1.900 19 C HN 0.432 nan 8.230 nan 0.000 0.520 20 H N 1.308 120.417 119.070 0.065 0.000 2.457 20 H HA -0.137 4.418 4.556 -0.001 0.000 0.297 20 H C 2.332 177.622 175.328 -0.063 0.000 1.092 20 H CA 1.806 57.864 56.048 0.017 0.000 1.309 20 H CB -0.094 29.687 29.762 0.031 0.000 1.382 20 H HN 0.714 nan 8.280 nan 0.000 0.535 21 Q N 0.071 119.815 119.800 -0.094 0.000 2.472 21 Q HA 0.065 4.405 4.340 -0.001 0.000 0.208 21 Q C 0.167 176.045 176.000 -0.202 0.000 0.958 21 Q CA 0.206 55.907 55.803 -0.169 0.000 0.932 21 Q CB 0.218 28.805 28.738 -0.253 0.000 1.007 21 Q HN 0.332 nan 8.270 nan 0.000 0.508 22 L N 1.953 123.058 121.223 -0.197 0.000 2.334 22 L HA 0.392 4.731 4.340 -0.001 0.000 0.272 22 L C 0.457 177.269 176.870 -0.096 0.000 1.020 22 L CA -1.004 53.756 54.840 -0.134 0.000 0.812 22 L CB 1.773 43.775 42.059 -0.094 0.000 1.264 22 L HN 0.076 nan 8.230 nan 0.000 0.439 23 T N -2.975 111.539 114.554 -0.067 0.000 2.828 23 T HA 0.087 4.436 4.350 -0.001 0.000 0.290 23 T C 1.068 175.752 174.700 -0.026 0.000 1.019 23 T CA -0.471 61.596 62.100 -0.055 0.000 1.031 23 T CB 1.105 69.946 68.868 -0.044 0.000 1.001 23 T HN 0.635 nan 8.240 nan 0.000 0.531 24 T N 0.134 114.674 114.554 -0.023 0.000 2.788 24 T HA -0.127 4.223 4.350 -0.001 0.000 0.268 24 T C 2.014 176.718 174.700 0.007 0.000 1.044 24 T CA 1.412 63.513 62.100 0.002 0.000 1.139 24 T CB -0.395 68.467 68.868 -0.011 0.000 0.867 24 T HN 0.732 nan 8.240 nan 0.000 0.454 25 E N 1.254 121.448 120.200 -0.010 0.000 2.051 25 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 25 E C 2.138 178.734 176.600 -0.006 0.000 0.991 25 E CA 1.578 57.970 56.400 -0.012 0.000 0.799 25 E CB -0.364 29.323 29.700 -0.021 0.000 0.748 25 E HN 0.774 nan 8.360 nan 0.000 0.449 26 E N -0.089 120.108 120.200 -0.004 0.000 2.051 26 E HA -0.140 4.210 4.350 -0.001 0.000 0.192 26 E C 2.424 179.042 176.600 0.029 0.000 0.991 26 E CA 1.547 57.948 56.400 0.003 0.000 0.799 26 E CB -0.295 29.405 29.700 -0.000 0.000 0.748 26 E HN 0.386 nan 8.360 nan 0.000 0.449 27 L N 0.378 121.637 121.223 0.061 0.000 2.131 27 L HA -0.180 4.159 4.340 -0.001 0.000 0.210 27 L C 2.187 179.124 176.870 0.111 0.000 1.092 27 L CA 0.833 55.745 54.840 0.120 0.000 0.759 27 L CB -0.159 41.990 42.059 0.150 0.000 0.903 27 L HN 0.160 nan 8.230 nan 0.000 0.435 28 L N -0.909 120.359 121.223 0.075 0.000 2.554 28 L HA 0.046 4.385 4.340 -0.001 0.000 0.225 28 L C 1.163 178.039 176.870 0.010 0.000 1.104 28 L CA -0.047 54.839 54.840 0.077 0.000 0.866 28 L CB 0.009 42.101 42.059 0.056 0.000 1.047 28 L HN 0.063 nan 8.230 nan 0.000 0.468 29 K N 1.896 122.277 120.400 -0.032 0.000 2.453 29 K HA -0.017 4.302 4.320 -0.001 0.000 0.280 29 K C -0.230 176.287 176.600 -0.138 0.000 1.045 29 K CA -0.119 56.123 56.287 -0.074 0.000 1.059 29 K CB 0.351 32.804 32.500 -0.078 0.000 0.901 29 K HN 0.074 nan 8.250 nan 0.000 0.475 30 N N 4.076 122.707 118.700 -0.114 0.000 2.513 30 N HA 0.135 4.875 4.740 -0.001 0.000 0.268 30 N C -0.356 175.037 175.510 -0.194 0.000 1.180 30 N CA 0.215 53.178 53.050 -0.144 0.000 0.948 30 N CB 0.900 39.343 38.487 -0.073 0.000 1.083 30 N HN 0.519 nan 8.380 nan 0.000 0.455 31 R N 0.831 121.154 120.500 -0.296 0.000 2.905 31 R HA 0.567 4.907 4.340 -0.001 0.000 0.260 31 R C -0.448 175.801 176.300 -0.086 0.000 1.086 31 R CA -0.924 54.996 56.100 -0.300 0.000 0.978 31 R CB 1.177 31.009 30.300 -0.779 0.000 1.215 31 R HN 0.288 nan 8.270 nan 0.000 0.480 32 L N 0.915 122.179 121.223 0.068 0.000 2.292 32 L HA 0.638 4.977 4.340 -0.001 0.000 0.284 32 L C 0.399 177.482 176.870 0.354 0.000 1.065 32 L CA -0.066 54.874 54.840 0.167 0.000 0.806 32 L CB 1.514 43.648 42.059 0.125 0.000 1.175 32 L HN 0.919 nan 8.230 nan 0.000 0.431 33 G N 1.377 110.354 108.800 0.294 0.000 2.697 33 G HA2 0.364 4.323 3.960 -0.001 0.000 0.684 33 G HA3 0.364 4.323 3.960 -0.001 0.000 0.684 33 G C 0.041 175.124 174.900 0.305 0.000 1.274 33 G CA -0.389 44.872 45.100 0.269 0.000 0.806 33 G HN 1.084 nan 8.290 nan 0.000 0.644 34 G N -0.266 108.618 108.800 0.139 0.000 2.684 34 G HA2 -0.023 3.937 3.960 -0.001 0.000 0.332 34 G HA3 -0.023 3.937 3.960 -0.001 0.000 0.332 34 G C 1.634 176.630 174.900 0.161 0.000 1.306 34 G CA 2.768 47.959 45.100 0.151 0.000 1.002 34 G HN 2.490 nan 8.290 nan 0.000 0.545 35 V N -2.078 117.899 119.914 0.105 0.000 3.415 35 V HA 0.476 4.595 4.120 -0.001 0.000 0.325 35 V C 1.149 177.368 176.094 0.207 0.000 1.313 35 V CA 1.666 64.006 62.300 0.067 0.000 1.228 35 V CB -0.498 31.151 31.823 -0.289 0.000 1.131 35 V HN 0.995 nan 8.190 nan 0.000 0.433 36 E N 0.477 120.836 120.200 0.265 0.000 4.924 36 E HA -0.308 4.042 4.350 -0.001 0.000 0.229 36 E C 0.338 176.786 176.600 -0.254 0.000 0.912 36 E CA 1.865 58.311 56.400 0.078 0.000 1.857 36 E CB -1.153 28.572 29.700 0.042 0.000 1.787 36 E HN 1.015 nan 8.360 nan 0.000 0.427 37 N N -0.444 118.193 118.700 -0.106 0.000 2.312 37 N HA 0.518 5.257 4.740 -0.001 0.000 0.296 37 N C 0.545 176.052 175.510 -0.005 0.000 1.193 37 N CA -0.575 52.351 53.050 -0.207 0.000 0.773 37 N CB 0.930 39.393 38.487 -0.041 0.000 1.435 37 N HN -0.101 nan 8.380 nan 0.000 0.484 38 I N -0.161 120.422 120.570 0.021 0.000 2.179 38 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 38 I C 1.833 178.090 176.117 0.233 0.000 1.088 38 I CA 1.010 62.456 61.300 0.243 0.000 1.357 38 I CB -0.233 37.946 38.000 0.299 0.000 1.051 38 I HN 0.545 nan 8.210 nan 0.000 0.409 39 L N -0.174 121.203 121.223 0.258 0.000 2.056 39 L HA -0.250 4.090 4.340 -0.001 0.000 0.207 39 L C 2.439 179.487 176.870 0.297 0.000 1.078 39 L CA 1.829 56.877 54.840 0.348 0.000 0.749 39 L CB -0.818 41.498 42.059 0.428 0.000 0.901 39 L HN 0.214 nan 8.230 nan 0.000 0.433 40 Y N -0.138 120.112 120.300 -0.083 0.000 2.293 40 Y HA -0.180 4.369 4.550 -0.001 0.000 0.291 40 Y C 2.400 178.189 175.900 -0.186 0.000 1.137 40 Y CA 1.776 59.514 58.100 -0.604 0.000 1.202 40 Y CB -0.741 37.247 38.460 -0.786 0.000 0.990 40 Y HN 0.196 nan 8.280 nan 0.000 0.537 41 T N 1.003 115.488 114.554 -0.115 0.000 2.708 41 T HA -0.203 4.147 4.350 -0.001 0.000 0.266 41 T C 2.112 176.721 174.700 -0.153 0.000 1.037 41 T CA 1.888 63.876 62.100 -0.188 0.000 1.146 41 T CB -0.539 68.312 68.868 -0.027 0.000 0.865 41 T HN 0.288 nan 8.240 nan 0.000 0.435 42 L N -0.229 120.984 121.223 -0.016 0.000 2.017 42 L HA -0.018 4.322 4.340 -0.001 0.000 0.208 42 L C 2.278 179.210 176.870 0.103 0.000 1.073 42 L CA 1.330 56.190 54.840 0.034 0.000 0.745 42 L CB -0.575 41.578 42.059 0.157 0.000 0.894 42 L HN 0.198 nan 8.230 nan 0.000 0.432 43 F N 0.462 120.426 119.950 0.024 0.000 2.095 43 F HA -0.321 4.206 4.527 -0.001 0.000 0.298 43 F C 2.702 178.464 175.800 -0.063 0.000 1.104 43 F CA 2.185 60.207 58.000 0.037 0.000 1.232 43 F CB -0.331 38.732 39.000 0.105 0.000 0.987 43 F HN 0.131 nan 8.300 nan 0.000 0.475 44 H N 0.139 119.041 119.070 -0.281 0.000 2.319 44 H HA -0.169 4.386 4.556 -0.001 0.000 0.299 44 H C 2.150 177.357 175.328 -0.201 0.000 1.092 44 H CA 2.625 58.440 56.048 -0.388 0.000 1.302 44 H CB -0.568 28.778 29.762 -0.693 0.000 1.373 44 H HN 0.398 nan 8.280 nan 0.000 0.497 45 I N -0.114 120.307 120.570 -0.249 0.000 2.127 45 I HA -0.295 3.874 4.170 -0.001 0.000 0.241 45 I C 2.346 178.431 176.117 -0.054 0.000 1.075 45 I CA 1.648 62.878 61.300 -0.116 0.000 1.334 45 I CB -0.303 37.650 38.000 -0.078 0.000 1.040 45 I HN 0.302 nan 8.210 nan 0.000 0.405 46 I N 0.445 120.970 120.570 -0.075 0.000 2.163 46 I HA -0.334 3.836 4.170 -0.001 0.000 0.243 46 I C 2.317 178.394 176.117 -0.067 0.000 1.085 46 I CA 1.698 62.989 61.300 -0.014 0.000 1.347 46 I CB -0.489 37.489 38.000 -0.037 0.000 1.044 46 I HN 0.303 nan 8.210 nan 0.000 0.408 47 D N 0.780 120.984 120.400 -0.326 0.000 2.092 47 D HA -0.156 4.484 4.640 -0.001 0.000 0.193 47 D C 2.173 178.357 176.300 -0.194 0.000 0.994 47 D CA 1.488 55.291 54.000 -0.328 0.000 0.828 47 D CB -0.074 40.409 40.800 -0.528 0.000 0.963 47 D HN 0.075 nan 8.370 nan 0.000 0.450 48 V N 0.596 120.366 119.914 -0.240 0.000 2.343 48 V HA -0.199 3.921 4.120 -0.001 0.000 0.247 48 V C 2.507 178.643 176.094 0.071 0.000 1.051 48 V CA 2.103 64.290 62.300 -0.189 0.000 1.036 48 V CB -0.642 30.934 31.823 -0.412 0.000 0.654 48 V HN 0.342 nan 8.190 nan 0.000 0.451 49 E N -0.586 119.688 120.200 0.123 0.000 2.038 49 E HA -0.297 4.053 4.350 -0.001 0.000 0.195 49 E C 2.241 178.998 176.600 0.261 0.000 1.000 49 E CA 1.946 58.508 56.400 0.269 0.000 0.803 49 E CB -0.289 29.605 29.700 0.322 0.000 0.750 49 E HN 0.672 nan 8.360 nan 0.000 0.448 50 Y N 1.211 121.507 120.300 -0.006 0.000 2.242 50 Y HA -0.148 4.401 4.550 -0.001 0.000 0.291 50 Y C 2.414 178.215 175.900 -0.165 0.000 1.137 50 Y CA 1.747 59.739 58.100 -0.180 0.000 1.181 50 Y CB -0.292 37.813 38.460 -0.593 0.000 0.989 50 Y HN 0.027 nan 8.280 nan 0.000 0.527 51 S N -0.590 114.989 115.700 -0.202 0.000 2.368 51 S HA -0.243 4.226 4.470 -0.001 0.000 0.225 51 S C 1.668 176.204 174.600 -0.107 0.000 1.030 51 S CA 1.653 59.683 58.200 -0.285 0.000 0.999 51 S CB -0.819 62.089 63.200 -0.486 0.000 0.844 51 S HN 0.675 nan 8.310 nan 0.000 0.459 52 W N 1.465 122.815 121.300 0.083 0.000 2.388 52 W HA 0.057 4.717 4.660 -0.001 0.000 0.294 52 W C 2.026 178.561 176.519 0.027 0.000 1.212 52 W CA 0.013 57.448 57.345 0.149 0.000 1.271 52 W CB -0.263 29.291 29.460 0.158 0.000 1.126 52 W HN 0.192 nan 8.180 nan 0.000 0.535 53 I N 0.411 121.089 120.570 0.181 0.000 2.286 53 I HA -0.255 3.915 4.170 -0.001 0.000 0.248 53 I C 2.335 178.384 176.117 -0.113 0.000 1.115 53 I CA 1.487 62.807 61.300 0.033 0.000 1.392 53 I CB -1.191 36.842 38.000 0.055 0.000 1.065 53 I HN 0.066 nan 8.210 nan 0.000 0.418 54 R N 0.817 121.150 120.500 -0.278 0.000 2.096 54 R HA -0.064 4.275 4.340 -0.001 0.000 0.235 54 R C 2.267 178.489 176.300 -0.131 0.000 1.127 54 R CA 1.402 57.325 56.100 -0.295 0.000 0.968 54 R CB -0.648 29.371 30.300 -0.469 0.000 0.861 54 R HN 0.360 nan 8.270 nan 0.000 0.440 55 A N 1.246 124.029 122.820 -0.061 0.000 1.898 55 A HA -0.105 4.214 4.320 -0.001 0.000 0.216 55 A C 2.292 179.864 177.584 -0.020 0.000 1.181 55 A CA 1.041 53.047 52.037 -0.052 0.000 0.620 55 A CB -0.473 18.489 19.000 -0.064 0.000 0.819 55 A HN 0.171 nan 8.150 nan 0.000 0.442 56 I N -0.910 119.658 120.570 -0.002 0.000 2.163 56 I HA -0.292 3.877 4.170 -0.001 0.000 0.243 56 I C 2.696 178.711 176.117 -0.170 0.000 1.085 56 I CA 1.865 63.097 61.300 -0.114 0.000 1.347 56 I CB -0.207 37.673 38.000 -0.199 0.000 1.044 56 I HN 0.360 nan 8.210 nan 0.000 0.408 57 Q N 0.877 120.609 119.800 -0.114 0.000 2.369 57 Q HA 0.002 4.342 4.340 -0.001 0.000 0.206 57 Q C 1.322 177.330 176.000 0.013 0.000 0.963 57 Q CA 1.033 56.831 55.803 -0.008 0.000 0.894 57 Q CB 0.071 28.808 28.738 -0.000 0.000 0.965 57 Q HN 0.531 nan 8.270 nan 0.000 0.475 58 G N 0.337 109.125 108.800 -0.020 0.000 2.137 58 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.237 58 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.237 58 G C -0.295 174.590 174.900 -0.025 0.000 1.002 58 G CA 0.380 45.468 45.100 -0.020 0.000 0.702 58 G HN 0.311 nan 8.290 nan 0.000 0.515 59 K N 0.633 121.011 120.400 -0.038 0.000 2.090 59 K HA 0.619 4.938 4.320 -0.001 0.000 0.250 59 K C 0.883 177.462 176.600 -0.034 0.000 1.004 59 K CA 0.099 56.368 56.287 -0.031 0.000 0.919 59 K CB 0.449 32.926 32.500 -0.038 0.000 1.045 59 K HN 0.493 nan 8.250 nan 0.000 0.471 60 E N 1.319 121.512 120.200 -0.012 0.000 2.437 60 E HA -0.115 4.235 4.350 -0.001 0.000 0.263 60 E C 0.522 177.127 176.600 0.008 0.000 1.030 60 E CA 0.142 56.544 56.400 0.002 0.000 0.934 60 E CB 0.199 29.911 29.700 0.019 0.000 0.943 60 E HN 0.722 nan 8.360 nan 0.000 0.444 61 D N 0.735 121.157 120.400 0.037 0.000 2.119 61 D HA -0.071 4.569 4.640 -0.001 0.000 0.199 61 D C 1.351 177.679 176.300 0.046 0.000 0.987 61 D CA 3.271 57.316 54.000 0.075 0.000 0.858 61 D CB -0.699 40.194 40.800 0.154 0.000 1.008 61 D HN 1.827 nan 8.370 nan 0.000 0.450 62 I N -1.294 119.316 120.570 0.066 0.000 7.874 62 I HA 0.077 4.247 4.170 -0.001 0.000 0.126 62 I C 0.205 176.380 176.117 0.097 0.000 1.833 62 I CA 0.342 61.694 61.300 0.086 0.000 2.070 62 I CB -2.393 35.666 38.000 0.098 0.000 3.702 62 I HN 0.505 nan 8.210 nan 0.000 0.179 63 A N 6.603 129.481 122.820 0.095 0.000 2.269 63 A HA 0.767 5.086 4.320 -0.001 0.000 0.302 63 A C 0.373 178.076 177.584 0.198 0.000 1.266 63 A CA 0.120 52.221 52.037 0.106 0.000 0.894 63 A CB 0.792 19.831 19.000 0.066 0.000 1.147 63 A HN 2.206 nan 8.150 nan 0.000 0.537 64 V N 3.779 123.852 119.914 0.265 0.000 2.763 64 V HA 0.035 4.155 4.120 -0.001 0.000 0.306 64 V C 0.212 176.627 176.094 0.536 0.000 1.059 64 V CA 0.204 62.744 62.300 0.400 0.000 1.138 64 V CB 0.936 32.994 31.823 0.391 0.000 0.940 64 V HN 0.881 nan 8.190 nan 0.000 0.489 65 Q N 3.038 123.134 119.800 0.494 0.000 2.290 65 Q HA 0.254 4.594 4.340 -0.001 0.000 0.259 65 Q C 0.530 176.669 176.000 0.232 0.000 0.941 65 Q CA -0.649 55.366 55.803 0.352 0.000 0.912 65 Q CB 1.338 30.195 28.738 0.199 0.000 1.244 65 Q HN 0.739 nan 8.270 nan 0.000 0.441 66 F N 3.060 122.811 119.950 -0.332 0.000 2.192 66 F HA -0.232 4.295 4.527 -0.000 0.000 0.301 66 F C 1.735 177.349 175.800 -0.310 0.000 1.079 66 F CA 1.676 59.166 58.000 -0.849 0.000 1.303 66 F CB -0.140 38.397 39.000 -0.771 0.000 1.024 66 F HN 0.703 nan 8.300 nan 0.000 0.494 67 A N -0.190 122.463 122.820 -0.279 0.000 1.986 67 A HA -0.231 4.089 4.320 -0.001 0.000 0.220 67 A C 1.799 179.220 177.584 -0.272 0.000 1.171 67 A CA 2.061 53.915 52.037 -0.305 0.000 0.640 67 A CB -0.877 18.030 19.000 -0.155 0.000 0.811 67 A HN 0.459 nan 8.150 nan 0.000 0.451 68 D N -2.276 118.021 120.400 -0.171 0.000 2.340 68 D HA 0.090 4.730 4.640 -0.001 0.000 0.220 68 D C -0.714 175.201 176.300 -0.641 0.000 1.039 68 D CA 0.611 54.413 54.000 -0.331 0.000 0.866 68 D CB 0.012 40.645 40.800 -0.279 0.000 0.913 68 D HN 0.612 nan 8.370 nan 0.000 0.523 69 Y N 0.625 120.813 120.300 -0.187 0.000 2.477 69 Y HA 0.208 4.758 4.550 -0.001 0.000 0.340 69 Y C 0.912 176.680 175.900 -0.220 0.000 0.987 69 Y CA -0.526 57.528 58.100 -0.076 0.000 1.127 69 Y CB 0.603 39.174 38.460 0.186 0.000 1.139 69 Y HN -0.281 nan 8.280 nan 0.000 0.637 70 Q N 1.025 120.698 119.800 -0.213 0.000 2.280 70 Q HA 0.138 4.477 4.340 -0.001 0.000 0.202 70 Q C 0.410 176.370 176.000 -0.066 0.000 0.903 70 Q CA 0.161 55.805 55.803 -0.266 0.000 0.948 70 Q CB 0.655 29.205 28.738 -0.312 0.000 1.058 70 Q HN 0.614 nan 8.270 nan 0.000 0.493 71 T N -3.881 110.690 114.554 0.029 0.000 2.896 71 T HA 0.353 4.702 4.350 -0.001 0.000 0.297 71 T C 0.713 175.496 174.700 0.138 0.000 1.108 71 T CA -0.802 61.335 62.100 0.062 0.000 1.004 71 T CB 1.334 70.210 68.868 0.015 0.000 1.159 71 T HN -0.053 nan 8.240 nan 0.000 0.499 72 L N 1.845 123.150 121.223 0.137 0.000 2.012 72 L HA -0.027 4.313 4.340 -0.001 0.000 0.210 72 L C 2.063 178.991 176.870 0.097 0.000 1.073 72 L CA 2.075 57.023 54.840 0.179 0.000 0.748 72 L CB -1.285 40.882 42.059 0.179 0.000 0.891 72 L HN 0.749 nan 8.230 nan 0.000 0.431 73 N N -0.022 118.712 118.700 0.056 0.000 2.104 73 N HA -0.185 4.554 4.740 -0.001 0.000 0.190 73 N C 1.765 177.275 175.510 0.000 0.000 1.024 73 N CA 1.556 54.610 53.050 0.007 0.000 0.853 73 N CB -0.241 38.254 38.487 0.012 0.000 1.008 73 N HN 0.462 nan 8.380 nan 0.000 0.424 74 K N 0.185 120.619 120.400 0.057 0.000 2.057 74 K HA 0.028 4.347 4.320 -0.001 0.000 0.206 74 K C 1.931 178.679 176.600 0.247 0.000 1.050 74 K CA 0.668 57.034 56.287 0.132 0.000 0.935 74 K CB -0.057 32.507 32.500 0.106 0.000 0.715 74 K HN -0.029 nan 8.250 nan 0.000 0.439 75 V N 1.406 121.463 119.914 0.238 0.000 2.358 75 V HA -0.256 3.863 4.120 -0.001 0.000 0.246 75 V C 2.367 178.427 176.094 -0.057 0.000 1.047 75 V CA 1.879 64.328 62.300 0.248 0.000 1.035 75 V CB -0.347 31.729 31.823 0.421 0.000 0.658 75 V HN 0.262 nan 8.190 nan 0.000 0.452 76 K N -0.069 120.123 120.400 -0.348 0.000 2.057 76 K HA -0.177 4.142 4.320 -0.001 0.000 0.207 76 K C 2.409 178.762 176.600 -0.412 0.000 1.049 76 K CA 1.970 57.755 56.287 -0.838 0.000 0.931 76 K CB -0.690 31.339 32.500 -0.784 0.000 0.714 76 K HN 0.666 nan 8.250 nan 0.000 0.440 77 S N 0.694 116.267 115.700 -0.210 0.000 2.382 77 S HA -0.072 4.397 4.470 -0.001 0.000 0.228 77 S C 1.729 176.208 174.600 -0.202 0.000 1.027 77 S CA 1.391 59.500 58.200 -0.152 0.000 0.991 77 S CB -0.437 62.722 63.200 -0.067 0.000 0.823 77 S HN 0.390 nan 8.310 nan 0.000 0.469 78 L N 1.686 122.791 121.223 -0.195 0.000 2.046 78 L HA -0.054 4.285 4.340 -0.001 0.000 0.208 78 L C 2.456 178.994 176.870 -0.552 0.000 1.077 78 L CA 1.800 56.373 54.840 -0.446 0.000 0.747 78 L CB -1.061 40.717 42.059 -0.468 0.000 0.896 78 L HN 0.272 nan 8.230 nan 0.000 0.432 79 S N -0.424 115.114 115.700 -0.270 0.000 2.365 79 S HA -0.223 4.246 4.470 -0.001 0.000 0.225 79 S C 1.878 176.363 174.600 -0.192 0.000 1.039 79 S CA 1.776 59.902 58.200 -0.124 0.000 1.033 79 S CB -0.397 62.854 63.200 0.084 0.000 0.887 79 S HN 0.639 nan 8.310 nan 0.000 0.447 80 N N 0.764 119.334 118.700 -0.216 0.000 2.166 80 N HA -0.044 4.696 4.740 -0.001 0.000 0.186 80 N C 1.792 177.174 175.510 -0.213 0.000 1.019 80 N CA 1.679 54.615 53.050 -0.189 0.000 0.856 80 N CB -1.280 37.113 38.487 -0.157 0.000 0.993 80 N HN 0.437 nan 8.380 nan 0.000 0.426 81 T N 0.765 115.124 114.554 -0.325 0.000 2.720 81 T HA -0.085 4.265 4.350 -0.001 0.000 0.268 81 T C 1.290 175.850 174.700 -0.233 0.000 1.037 81 T CA 1.046 62.940 62.100 -0.344 0.000 1.144 81 T CB -0.250 68.292 68.868 -0.543 0.000 0.864 81 T HN 0.154 nan 8.240 nan 0.000 0.444 82 F N 0.847 120.638 119.950 -0.265 0.000 2.664 82 F HA 0.345 4.871 4.527 -0.001 0.000 0.296 82 F C 2.187 177.897 175.800 -0.151 0.000 1.125 82 F CA -0.621 57.194 58.000 -0.309 0.000 1.444 82 F CB -0.697 37.973 39.000 -0.550 0.000 1.114 82 F HN -0.073 nan 8.300 nan 0.000 0.576 83 R N 1.443 121.919 120.500 -0.040 0.000 2.112 83 R HA -0.203 4.136 4.340 -0.001 0.000 0.242 83 R C 2.258 178.487 176.300 -0.118 0.000 1.137 83 R CA 2.735 58.715 56.100 -0.201 0.000 0.944 83 R CB -1.364 28.753 30.300 -0.305 0.000 0.857 83 R HN 0.378 nan 8.270 nan 0.000 0.435 84 T N -1.858 112.668 114.554 -0.046 0.000 2.788 84 T HA -0.140 4.209 4.350 -0.001 0.000 0.268 84 T C 1.812 176.549 174.700 0.062 0.000 1.044 84 T CA 1.403 63.506 62.100 0.005 0.000 1.139 84 T CB -0.414 68.461 68.868 0.012 0.000 0.867 84 T HN 0.516 nan 8.240 nan 0.000 0.454 85 E N 0.894 121.158 120.200 0.107 0.000 2.051 85 E HA -0.095 4.255 4.350 -0.001 0.000 0.192 85 E C 2.188 178.883 176.600 0.158 0.000 0.991 85 E CA 1.136 57.631 56.400 0.158 0.000 0.799 85 E CB -0.321 29.532 29.700 0.254 0.000 0.748 85 E HN 0.622 nan 8.360 nan 0.000 0.449 86 I N 0.827 121.499 120.570 0.170 0.000 2.163 86 I HA -0.307 3.862 4.170 -0.001 0.000 0.243 86 I C 2.399 178.608 176.117 0.153 0.000 1.085 86 I CA 1.056 62.459 61.300 0.173 0.000 1.347 86 I CB -0.231 37.897 38.000 0.213 0.000 1.044 86 I HN 0.221 nan 8.210 nan 0.000 0.408 87 I N 0.582 121.231 120.570 0.131 0.000 2.163 87 I HA -0.320 3.850 4.170 -0.001 0.000 0.243 87 I C 2.097 178.310 176.117 0.159 0.000 1.085 87 I CA 1.443 62.851 61.300 0.179 0.000 1.347 87 I CB -0.519 37.567 38.000 0.143 0.000 1.044 87 I HN 0.240 nan 8.210 nan 0.000 0.408 88 D N 0.492 120.968 120.400 0.127 0.000 2.123 88 D HA -0.141 4.499 4.640 -0.001 0.000 0.196 88 D C 2.348 178.732 176.300 0.140 0.000 0.992 88 D CA 1.161 55.233 54.000 0.119 0.000 0.833 88 D CB -0.400 40.460 40.800 0.101 0.000 0.954 88 D HN 0.140 nan 8.370 nan 0.000 0.455 89 V N 0.975 120.976 119.914 0.145 0.000 2.295 89 V HA -0.212 3.907 4.120 -0.001 0.000 0.246 89 V C 2.659 178.879 176.094 0.210 0.000 1.049 89 V CA 1.133 63.536 62.300 0.171 0.000 1.024 89 V CB -0.520 31.355 31.823 0.085 0.000 0.648 89 V HN 0.194 nan 8.190 nan 0.000 0.447 90 L N -0.533 120.789 121.223 0.164 0.000 2.012 90 L HA -0.273 4.067 4.340 -0.001 0.000 0.210 90 L C 2.734 179.788 176.870 0.307 0.000 1.073 90 L CA 1.825 56.798 54.840 0.220 0.000 0.748 90 L CB -0.649 41.468 42.059 0.096 0.000 0.891 90 L HN 0.376 nan 8.230 nan 0.000 0.431 91 Q N -0.779 119.162 119.800 0.234 0.000 2.084 91 Q HA -0.180 4.159 4.340 -0.001 0.000 0.202 91 Q C 2.136 178.105 176.000 -0.052 0.000 0.978 91 Q CA 1.999 57.847 55.803 0.075 0.000 0.844 91 Q CB -0.242 28.564 28.738 0.113 0.000 0.898 91 Q HN 0.469 nan 8.270 nan 0.000 0.426 92 T N -0.087 114.496 114.554 0.049 0.000 2.929 92 T HA -0.100 4.249 4.350 -0.001 0.000 0.271 92 T C 0.633 175.229 174.700 -0.174 0.000 1.085 92 T CA 0.919 63.008 62.100 -0.019 0.000 1.125 92 T CB -0.059 68.855 68.868 0.076 0.000 0.874 92 T HN 0.339 nan 8.240 nan 0.000 0.494 93 H N 0.613 119.666 119.070 -0.029 0.000 2.505 93 H HA 0.311 4.867 4.556 -0.001 0.000 0.260 93 H C 0.934 176.239 175.328 -0.038 0.000 1.232 93 H CA -0.075 55.973 56.048 0.001 0.000 0.991 93 H CB 0.286 30.088 29.762 0.068 0.000 1.729 93 H HN 0.330 nan 8.280 nan 0.000 0.561 94 S N -0.762 114.810 115.700 -0.213 0.000 2.557 94 S HA -0.016 4.454 4.470 -0.001 0.000 0.223 94 S C 0.580 175.036 174.600 -0.239 0.000 0.969 94 S CA -0.641 57.206 58.200 -0.587 0.000 0.927 94 S CB 0.155 62.497 63.200 -1.430 0.000 0.806 94 S HN 0.415 nan 8.310 nan 0.000 0.489 95 D N 1.218 121.559 120.400 -0.098 0.000 2.440 95 D HA 0.132 4.771 4.640 -0.001 0.000 0.269 95 D C 0.979 177.279 176.300 -0.001 0.000 1.249 95 D CA -0.552 53.410 54.000 -0.064 0.000 1.055 95 D CB 0.328 41.073 40.800 -0.092 0.000 1.104 95 D HN -0.055 nan 8.370 nan 0.000 0.561 96 Q N -0.797 118.981 119.800 -0.037 0.000 2.444 96 Q HA 0.103 4.443 4.340 -0.001 0.000 0.206 96 Q C 0.190 176.144 176.000 -0.077 0.000 0.948 96 Q CA 0.213 55.982 55.803 -0.056 0.000 0.946 96 Q CB 0.165 28.868 28.738 -0.057 0.000 1.027 96 Q HN 0.478 nan 8.270 nan 0.000 0.513 97 I N 2.708 123.250 120.570 -0.047 0.000 2.212 97 I HA -0.011 4.158 4.170 -0.001 0.000 0.285 97 I C 1.126 177.235 176.117 -0.015 0.000 1.116 97 I CA 0.116 61.395 61.300 -0.035 0.000 1.644 97 I CB -0.257 37.729 38.000 -0.023 0.000 1.485 97 I HN 0.032 nan 8.210 nan 0.000 0.728 98 K N 0.737 121.098 120.400 -0.066 0.000 2.365 98 K HA -0.060 4.259 4.320 -0.001 0.000 0.199 98 K C 0.588 177.196 176.600 0.013 0.000 1.045 98 K CA 1.097 57.355 56.287 -0.049 0.000 0.962 98 K CB -0.097 32.226 32.500 -0.295 0.000 0.759 98 K HN 0.147 nan 8.250 nan 0.000 0.469 99 D N 1.759 122.156 120.400 -0.005 0.000 2.325 99 D HA -0.044 4.595 4.640 -0.001 0.000 0.234 99 D C -0.466 175.853 176.300 0.032 0.000 1.122 99 D CA 0.088 54.097 54.000 0.015 0.000 0.850 99 D CB -0.211 40.585 40.800 -0.005 0.000 0.921 99 D HN 0.527 nan 8.370 nan 0.000 0.513 100 E N 1.279 121.509 120.200 0.050 0.000 2.652 100 E HA -0.077 4.273 4.350 -0.001 0.000 0.255 100 E C -0.231 176.410 176.600 0.068 0.000 0.952 100 E CA 0.091 56.530 56.400 0.066 0.000 0.947 100 E CB 0.468 30.236 29.700 0.114 0.000 0.912 100 E HN 0.193 nan 8.360 nan 0.000 0.489 101 L N 4.622 125.872 121.223 0.046 0.000 2.349 101 L HA 0.272 4.611 4.340 -0.001 0.000 0.275 101 L C -0.390 176.503 176.870 0.039 0.000 1.115 101 L CA -0.722 54.137 54.840 0.032 0.000 0.820 101 L CB 1.250 43.310 42.059 0.002 0.000 1.135 101 L HN 0.360 nan 8.230 nan 0.000 0.445 102 V N 2.029 121.968 119.914 0.043 0.000 2.531 102 V HA 0.241 4.361 4.120 -0.001 0.000 0.301 102 V C 0.074 176.160 176.094 -0.014 0.000 1.034 102 V CA -0.516 61.810 62.300 0.042 0.000 0.865 102 V CB 1.800 33.690 31.823 0.112 0.000 0.995 102 V HN 0.805 nan 8.190 nan 0.000 0.424 103 S N 3.347 119.006 115.700 -0.068 0.000 2.565 103 S HA 0.521 4.991 4.470 -0.001 0.000 0.274 103 S C -0.345 174.111 174.600 -0.240 0.000 1.309 103 S CA -0.397 57.716 58.200 -0.144 0.000 1.043 103 S CB 1.052 64.175 63.200 -0.129 0.000 0.939 103 S HN 0.529 nan 8.310 nan 0.000 0.504 104 V N 8.304 128.002 119.914 -0.361 0.000 2.311 104 V HA 0.284 4.404 4.120 -0.001 0.000 0.275 104 V C -1.663 173.978 176.094 -0.754 0.000 1.022 104 V CA -1.452 60.413 62.300 -0.725 0.000 0.830 104 V CB 0.937 32.387 31.823 -0.621 0.000 1.012 104 V HN 0.740 nan 8.190 nan 0.000 0.452 105 P HA -0.121 nan 4.420 nan 0.000 0.219 105 P C 1.054 178.249 177.300 -0.175 0.000 1.146 105 P CA 1.344 64.235 63.100 -0.348 0.000 0.808 105 P CB 0.060 31.662 31.700 -0.164 0.000 0.779 106 W N -0.707 120.538 121.300 -0.092 0.000 3.353 106 W HA 0.365 5.024 4.660 -0.001 0.000 0.304 106 W C -0.387 176.117 176.519 -0.026 0.000 1.273 106 W CA -0.274 57.035 57.345 -0.062 0.000 1.773 106 W CB -0.568 28.840 29.460 -0.087 0.000 1.095 106 W HN -0.131 nan 8.180 nan 0.000 0.676 107 E N 1.219 121.314 120.200 -0.174 0.000 2.409 107 E HA 0.135 4.485 4.350 -0.001 0.000 0.259 107 E C -0.746 175.779 176.600 -0.124 0.000 0.932 107 E CA -0.480 55.873 56.400 -0.080 0.000 0.809 107 E CB 1.523 31.186 29.700 -0.063 0.000 1.341 107 E HN -0.203 nan 8.360 nan 0.000 0.405 108 T N 0.998 115.514 114.554 -0.065 0.000 2.867 108 T HA 0.200 4.549 4.350 -0.001 0.000 0.297 108 T C 1.290 175.941 174.700 -0.082 0.000 0.989 108 T CA 0.780 62.839 62.100 -0.068 0.000 1.159 108 T CB 0.664 69.511 68.868 -0.034 0.000 0.928 108 T HN 0.843 nan 8.240 nan 0.000 0.538 109 G N 2.253 110.994 108.800 -0.099 0.000 2.168 109 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.257 109 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.257 109 G C 0.125 174.942 174.900 -0.140 0.000 0.997 109 G CA 0.093 45.132 45.100 -0.102 0.000 0.708 109 G HN 0.785 nan 8.290 nan 0.000 0.520 110 V N 0.832 120.629 119.914 -0.196 0.000 2.483 110 V HA 0.760 4.879 4.120 -0.001 0.000 0.295 110 V C 0.514 176.370 176.094 -0.395 0.000 1.035 110 V CA -0.693 61.423 62.300 -0.307 0.000 0.896 110 V CB 1.843 33.468 31.823 -0.329 0.000 0.986 110 V HN 0.299 nan 8.190 nan 0.000 0.447 111 L N 4.502 125.446 121.223 -0.466 0.000 2.381 111 L HA 0.660 4.999 4.340 -0.001 0.000 0.268 111 L C -1.370 175.179 176.870 -0.536 0.000 0.997 111 L CA -0.643 53.968 54.840 -0.382 0.000 0.818 111 L CB 2.138 44.084 42.059 -0.189 0.000 1.310 111 L HN 0.505 nan 8.230 nan 0.000 0.416 112 Y N -0.634 119.665 120.300 -0.002 0.000 2.602 112 Y HA 0.528 5.077 4.550 -0.001 0.000 0.342 112 Y C 0.595 176.491 175.900 -0.005 0.000 1.029 112 Y CA -1.112 56.979 58.100 -0.016 0.000 1.080 112 Y CB 2.108 40.542 38.460 -0.044 0.000 1.284 112 Y HN 0.568 nan 8.280 nan 0.000 0.485 113 T N -1.872 112.785 114.554 0.172 0.000 2.899 113 T HA 0.271 4.621 4.350 -0.001 0.000 0.284 113 T C 1.223 175.993 174.700 0.117 0.000 1.004 113 T CA -0.791 61.374 62.100 0.109 0.000 1.043 113 T CB 1.403 70.317 68.868 0.077 0.000 1.013 113 T HN 0.803 nan 8.240 nan 0.000 0.518 114 R N 0.713 121.287 120.500 0.124 0.000 2.096 114 R HA -0.219 4.120 4.340 -0.001 0.000 0.240 114 R C 1.749 178.158 176.300 0.182 0.000 1.139 114 R CA 2.507 58.696 56.100 0.147 0.000 0.952 114 R CB -0.815 29.594 30.300 0.181 0.000 0.854 114 R HN 0.911 nan 8.270 nan 0.000 0.436 115 D N -0.080 120.444 120.400 0.207 0.000 2.104 115 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 115 D C 1.654 178.134 176.300 0.300 0.000 0.994 115 D CA 1.867 56.057 54.000 0.316 0.000 0.830 115 D CB -0.003 40.940 40.800 0.238 0.000 0.959 115 D HN 0.422 nan 8.370 nan 0.000 0.452 116 E N -0.425 119.843 120.200 0.114 0.000 2.077 116 E HA -0.145 4.204 4.350 -0.001 0.000 0.193 116 E C 2.401 178.951 176.600 -0.084 0.000 0.989 116 E CA 0.845 57.237 56.400 -0.013 0.000 0.800 116 E CB -0.082 29.571 29.700 -0.078 0.000 0.746 116 E HN 0.429 nan 8.360 nan 0.000 0.452 117 I N 0.973 121.467 120.570 -0.127 0.000 2.226 117 I HA -0.286 3.883 4.170 -0.001 0.000 0.245 117 I C 2.303 178.361 176.117 -0.098 0.000 1.100 117 I CA 0.995 62.122 61.300 -0.288 0.000 1.374 117 I CB -0.210 37.677 38.000 -0.188 0.000 1.057 117 I HN 0.118 nan 8.210 nan 0.000 0.413 118 L N -0.389 120.875 121.223 0.068 0.000 2.046 118 L HA -0.236 4.103 4.340 -0.001 0.000 0.208 118 L C 2.623 179.470 176.870 -0.038 0.000 1.077 118 L CA 1.527 56.441 54.840 0.124 0.000 0.747 118 L CB -0.955 41.216 42.059 0.187 0.000 0.896 118 L HN 0.282 nan 8.230 nan 0.000 0.432 119 H N -1.912 117.114 119.070 -0.073 0.000 2.353 119 H HA -0.216 4.339 4.556 -0.001 0.000 0.300 119 H C 2.279 177.480 175.328 -0.211 0.000 1.090 119 H CA 1.959 57.908 56.048 -0.166 0.000 1.327 119 H CB -0.165 29.523 29.762 -0.122 0.000 1.383 119 H HN 0.335 nan 8.280 nan 0.000 0.508 120 H N 0.162 119.133 119.070 -0.165 0.000 2.293 120 H HA -0.100 4.455 4.556 -0.001 0.000 0.300 120 H C 2.156 177.349 175.328 -0.225 0.000 1.082 120 H CA 1.902 57.790 56.048 -0.266 0.000 1.308 120 H CB -0.386 29.091 29.762 -0.476 0.000 1.375 120 H HN 0.274 nan 8.280 nan 0.000 0.495 121 I N -0.070 120.360 120.570 -0.233 0.000 2.118 121 I HA -0.311 3.858 4.170 -0.001 0.000 0.241 121 I C 2.317 178.284 176.117 -0.250 0.000 1.070 121 I CA 1.639 62.846 61.300 -0.154 0.000 1.327 121 I CB -0.307 37.736 38.000 0.072 0.000 1.034 121 I HN 0.330 nan 8.210 nan 0.000 0.405 122 I N 0.590 120.915 120.570 -0.408 0.000 2.127 122 I HA -0.326 3.843 4.170 -0.001 0.000 0.241 122 I C 2.782 178.670 176.117 -0.381 0.000 1.075 122 I CA 1.582 62.557 61.300 -0.542 0.000 1.334 122 I CB -0.516 37.050 38.000 -0.723 0.000 1.040 122 I HN 0.209 nan 8.210 nan 0.000 0.405 123 A N -0.358 122.251 122.820 -0.352 0.000 1.933 123 A HA -0.285 4.034 4.320 -0.001 0.000 0.218 123 A C 2.318 179.767 177.584 -0.225 0.000 1.175 123 A CA 1.683 53.550 52.037 -0.284 0.000 0.628 123 A CB -1.121 17.720 19.000 -0.266 0.000 0.814 123 A HN 0.535 nan 8.150 nan 0.000 0.444 124 H N -0.397 118.456 119.070 -0.361 0.000 2.289 124 H HA -0.202 4.354 4.556 -0.001 0.000 0.296 124 H C 2.158 177.429 175.328 -0.094 0.000 1.091 124 H CA 2.223 58.111 56.048 -0.267 0.000 1.274 124 H CB -0.023 29.548 29.762 -0.319 0.000 1.364 124 H HN 0.712 nan 8.280 nan 0.000 0.490 125 E N 0.277 120.416 120.200 -0.102 0.000 2.047 125 E HA -0.114 4.236 4.350 -0.001 0.000 0.191 125 E C 2.561 179.069 176.600 -0.153 0.000 0.987 125 E CA 1.219 57.550 56.400 -0.114 0.000 0.799 125 E CB -0.069 29.596 29.700 -0.058 0.000 0.752 125 E HN 0.525 nan 8.360 nan 0.000 0.449 126 I N 0.459 120.955 120.570 -0.123 0.000 2.208 126 I HA -0.278 3.892 4.170 -0.001 0.000 0.245 126 I C 2.536 178.568 176.117 -0.141 0.000 1.097 126 I CA 1.561 62.813 61.300 -0.079 0.000 1.363 126 I CB -0.521 37.474 38.000 -0.009 0.000 1.051 126 I HN 0.298 nan 8.210 nan 0.000 0.413 127 H N 0.672 119.567 119.070 -0.292 0.000 2.290 127 H HA -0.227 4.328 4.556 -0.002 0.000 0.298 127 H C 2.356 177.414 175.328 -0.449 0.000 1.087 127 H CA 2.126 57.945 56.048 -0.382 0.000 1.291 127 H CB -0.147 29.329 29.762 -0.477 0.000 1.369 127 H HN 0.304 nan 8.280 nan 0.000 0.492 128 H N -0.330 118.437 119.070 -0.506 0.000 2.389 128 H HA -0.079 4.476 4.556 -0.000 0.000 0.299 128 H C 2.465 177.442 175.328 -0.585 0.000 1.081 128 H CA 1.309 57.008 56.048 -0.581 0.000 1.345 128 H CB 0.083 29.585 29.762 -0.433 0.000 1.393 128 H HN 0.360 nan 8.280 nan 0.000 0.520 129 I N 0.372 120.703 120.570 -0.398 0.000 2.286 129 I HA -0.143 4.026 4.170 -0.001 0.000 0.248 129 I C 2.664 178.471 176.117 -0.516 0.000 1.115 129 I CA 1.133 62.105 61.300 -0.546 0.000 1.392 129 I CB -1.433 36.333 38.000 -0.390 0.000 1.065 129 I HN 0.222 nan 8.210 nan 0.000 0.418 130 G N 0.307 108.874 108.800 -0.388 0.000 2.442 130 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.219 130 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.219 130 G C 1.570 176.195 174.900 -0.459 0.000 1.141 130 G CA 0.400 45.298 45.100 -0.336 0.000 0.763 130 G HN 0.450 nan 8.290 nan 0.000 0.554 131 Q N -0.245 119.179 119.800 -0.627 0.000 2.079 131 Q HA 0.070 4.409 4.340 -0.001 0.000 0.200 131 Q C 2.649 178.021 176.000 -1.047 0.000 0.974 131 Q CA 0.780 56.079 55.803 -0.841 0.000 0.840 131 Q CB -0.273 27.915 28.738 -0.916 0.000 0.898 131 Q HN 0.440 nan 8.270 nan 0.000 0.430 132 L N 0.866 121.534 121.223 -0.925 0.000 2.079 132 L HA -0.216 4.123 4.340 -0.001 0.000 0.210 132 L C 2.680 179.203 176.870 -0.578 0.000 1.081 132 L CA 1.413 55.742 54.840 -0.852 0.000 0.752 132 L CB -0.848 40.372 42.059 -1.399 0.000 0.896 132 L HN 0.327 nan 8.230 nan 0.000 0.433 133 S N -0.685 114.755 115.700 -0.432 0.000 2.419 133 S HA -0.126 4.344 4.470 -0.001 0.000 0.233 133 S C 1.850 176.410 174.600 -0.066 0.000 1.016 133 S CA 1.207 59.368 58.200 -0.066 0.000 0.974 133 S CB -0.646 62.549 63.200 -0.008 0.000 0.786 133 S HN 0.199 nan 8.310 nan 0.000 0.492 134 V N 0.209 120.005 119.914 -0.197 0.000 2.323 134 V HA -0.052 4.068 4.120 -0.001 0.000 0.244 134 V C 2.499 178.638 176.094 0.074 0.000 1.041 134 V CA 1.362 63.598 62.300 -0.107 0.000 1.025 134 V CB -1.022 30.674 31.823 -0.211 0.000 0.656 134 V HN 0.580 nan 8.190 nan 0.000 0.451 135 W N 0.483 121.781 121.300 -0.003 0.000 2.350 135 W HA -0.107 4.553 4.660 -0.000 0.000 0.289 135 W C 2.692 179.305 176.519 0.156 0.000 1.215 135 W CA 1.247 58.626 57.345 0.056 0.000 1.236 135 W CB -1.455 28.028 29.460 0.038 0.000 1.130 135 W HN 0.326 nan 8.180 nan 0.000 0.541 136 A N 0.691 123.731 122.820 0.366 0.000 1.883 136 A HA -0.191 4.128 4.320 -0.001 0.000 0.217 136 A C 2.192 179.999 177.584 0.371 0.000 1.186 136 A CA 1.565 53.881 52.037 0.464 0.000 0.624 136 A CB -0.642 18.520 19.000 0.268 0.000 0.822 136 A HN 0.026 nan 8.150 nan 0.000 0.444 137 R N -0.035 120.607 120.500 0.236 0.000 2.148 137 R HA -0.049 4.290 4.340 -0.001 0.000 0.227 137 R C 1.788 178.190 176.300 0.169 0.000 1.103 137 R CA 1.303 57.508 56.100 0.176 0.000 0.983 137 R CB -0.626 29.743 30.300 0.115 0.000 0.874 137 R HN 0.752 nan 8.270 nan 0.000 0.451 138 E N 0.390 120.708 120.200 0.197 0.000 2.150 138 E HA -0.080 4.269 4.350 -0.001 0.000 0.193 138 E C 1.500 178.197 176.600 0.160 0.000 0.985 138 E CA 0.624 57.128 56.400 0.173 0.000 0.814 138 E CB -0.005 29.820 29.700 0.208 0.000 0.752 138 E HN 0.212 nan 8.360 nan 0.000 0.466 139 L N 0.469 121.817 121.223 0.209 0.000 2.627 139 L HA 0.050 4.390 4.340 -0.001 0.000 0.233 139 L C 0.166 177.124 176.870 0.148 0.000 1.144 139 L CA 0.230 55.177 54.840 0.178 0.000 0.892 139 L CB -0.119 42.083 42.059 0.238 0.000 1.039 139 L HN 0.016 nan 8.230 nan 0.000 0.442 140 K N 0.082 120.571 120.400 0.148 0.000 3.129 140 K HA -0.177 4.142 4.320 -0.001 0.000 0.273 140 K C -0.546 176.132 176.600 0.130 0.000 1.123 140 K CA 0.510 56.867 56.287 0.117 0.000 0.800 140 K CB -1.910 30.636 32.500 0.077 0.000 1.238 140 K HN 0.280 nan 8.250 nan 0.000 0.492 141 L N -0.051 121.295 121.223 0.206 0.000 2.354 141 L HA 0.365 4.705 4.340 -0.001 0.000 0.269 141 L C 0.608 177.660 176.870 0.302 0.000 1.005 141 L CA -0.956 54.034 54.840 0.250 0.000 0.819 141 L CB 1.941 44.199 42.059 0.332 0.000 1.311 141 L HN 0.044 nan 8.230 nan 0.000 0.423 142 S N 3.268 119.119 115.700 0.252 0.000 2.531 142 S HA 0.307 4.777 4.470 -0.001 0.000 0.279 142 S C -2.096 172.625 174.600 0.202 0.000 1.305 142 S CA -1.015 57.296 58.200 0.184 0.000 1.058 142 S CB 0.502 63.769 63.200 0.111 0.000 0.899 142 S HN 0.339 nan 8.310 nan 0.000 0.493 143 P HA 0.173 nan 4.420 nan 0.000 0.274 143 P C -0.634 176.381 177.300 -0.475 0.000 1.256 143 P CA -0.548 62.394 63.100 -0.263 0.000 0.795 143 P CB 0.374 32.058 31.700 -0.026 0.000 1.038 144 V N 0.781 120.039 119.914 -1.093 0.000 2.614 144 V HA 0.049 4.168 4.120 -0.001 0.000 0.291 144 V C 1.310 177.188 176.094 -0.359 0.000 1.049 144 V CA 0.062 61.853 62.300 -0.848 0.000 1.038 144 V CB 0.617 31.526 31.823 -1.523 0.000 0.980 144 V HN 0.697 nan 8.190 nan 0.000 0.481 145 S N 3.724 119.307 115.700 -0.195 0.000 2.552 145 S HA 0.252 4.722 4.470 -0.001 0.000 0.289 145 S C 1.019 175.626 174.600 0.012 0.000 1.304 145 S CA 0.040 58.205 58.200 -0.058 0.000 1.063 145 S CB 0.901 64.081 63.200 -0.033 0.000 0.848 145 S HN 1.029 nan 8.310 nan 0.000 0.499 146 A N 4.007 126.880 122.820 0.088 0.000 2.308 146 A HA 0.349 4.669 4.320 -0.001 0.000 0.217 146 A C 0.978 178.730 177.584 0.280 0.000 1.216 146 A CA -0.093 52.059 52.037 0.192 0.000 0.864 146 A CB -0.256 18.849 19.000 0.174 0.000 0.902 146 A HN 0.785 nan 8.150 nan 0.000 0.499 147 S N -0.736 115.069 115.700 0.176 0.000 2.525 147 S HA 0.175 4.644 4.470 -0.001 0.000 0.285 147 S C 0.730 175.464 174.600 0.224 0.000 1.283 147 S CA -0.341 57.953 58.200 0.157 0.000 1.072 147 S CB -0.167 63.083 63.200 0.083 0.000 0.867 147 S HN 0.408 nan 8.310 nan 0.000 0.492 148 F N 5.515 125.452 119.950 -0.021 0.000 2.128 148 F HA 0.249 4.775 4.527 -0.001 0.000 0.295 148 F C 0.971 176.735 175.800 -0.059 0.000 1.100 148 F CA 0.831 58.725 58.000 -0.177 0.000 1.260 148 F CB 0.003 38.736 39.000 -0.444 0.000 1.009 148 F HN 0.564 nan 8.300 nan 0.000 0.476 149 I N 0.694 121.365 120.570 0.169 0.000 2.692 149 I HA 0.193 4.362 4.170 -0.001 0.000 0.284 149 I C 0.987 177.112 176.117 0.013 0.000 1.159 149 I CA 0.838 62.190 61.300 0.087 0.000 1.423 149 I CB -0.015 38.032 38.000 0.078 0.000 1.380 149 I HN 0.444 nan 8.210 nan 0.000 0.580 150 G N 5.093 113.885 108.800 -0.013 0.000 2.414 150 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.256 150 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.256 150 G C -0.208 174.667 174.900 -0.042 0.000 1.128 150 G CA -0.521 44.566 45.100 -0.020 0.000 0.944 150 G HN 0.678 nan 8.290 nan 0.000 0.500 151 R N 0.000 120.457 120.500 -0.072 0.000 2.786 151 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 151 R CA 0.000 56.049 56.100 -0.085 0.000 0.921 151 R CB 0.000 30.216 30.300 -0.139 0.000 0.687 151 R HN 0.000 nan 8.270 nan 0.000 0.535