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 3dp1_1_D DATA FIRST_RESID 10 DATA SEQUENCE SQFFIEHILQ ILPHRYPMLL VDRITELQAN QKIVAYKNIT FNEDVFNGHF DATA SEQUENCE PNKPIFPGVL IVEGMAQSGG FLAFTSLWGF DPEIAKTKIV YFMTIDKVKF DATA SEQUENCE RIPVTPGDRL EYHLEVLKHK GMIWQVGGTA QVDGKVVAEA ELKAMIAER 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 S HA 0.000 nan 4.470 nan 0.000 0.327 10 S C 0.000 174.501 174.600 -0.165 0.000 1.055 10 S CA 0.000 58.136 58.200 -0.107 0.000 1.107 10 S CB 0.000 63.200 63.200 0.000 0.000 0.593 11 Q N 0.397 119.935 119.800 -0.437 0.000 2.365 11 Q HA 0.730 5.071 4.340 0.001 0.000 0.269 11 Q C -1.906 173.688 176.000 -0.678 0.000 1.061 11 Q CA -0.667 54.925 55.803 -0.352 0.000 0.816 11 Q CB 1.119 29.724 28.738 -0.222 0.000 1.325 11 Q HN 0.330 nan 8.270 nan 0.000 0.446 12 F N 1.935 121.744 119.950 -0.235 0.000 2.569 12 F HA 0.521 5.048 4.527 -0.000 0.000 0.312 12 F C -0.843 174.883 175.800 -0.123 0.000 1.109 12 F CA -0.652 57.297 58.000 -0.085 0.000 0.919 12 F CB 1.166 40.108 39.000 -0.097 0.000 1.211 12 F HN 0.438 nan 8.300 nan 0.000 0.446 13 F N 1.807 122.051 119.950 0.490 0.000 2.461 13 F HA 0.394 4.921 4.527 -0.000 0.000 0.332 13 F C 1.504 177.349 175.800 0.076 0.000 1.073 13 F CA -0.764 57.333 58.000 0.162 0.000 1.017 13 F CB 0.366 39.408 39.000 0.070 0.000 1.301 13 F HN 0.405 nan 8.300 nan 0.000 0.492 14 I N 1.375 122.042 120.570 0.161 0.000 2.248 14 I HA -0.278 3.893 4.170 0.001 0.000 0.248 14 I C 2.426 178.586 176.117 0.072 0.000 1.107 14 I CA 1.750 63.092 61.300 0.070 0.000 1.373 14 I CB -0.750 37.273 38.000 0.038 0.000 1.055 14 I HN 0.727 nan 8.210 nan 0.000 0.418 15 E N -0.808 119.399 120.200 0.011 0.000 2.153 15 E HA -0.288 4.063 4.350 0.001 0.000 0.194 15 E C 1.879 178.496 176.600 0.028 0.000 0.988 15 E CA 1.891 58.255 56.400 -0.058 0.000 0.811 15 E CB -0.707 28.872 29.700 -0.202 0.000 0.746 15 E HN 0.686 nan 8.360 nan 0.000 0.466 16 H N 0.745 119.981 119.070 0.276 0.000 2.372 16 H HA 0.118 4.675 4.556 0.001 0.000 0.301 16 H C 2.287 177.905 175.328 0.483 0.000 1.065 16 H CA 1.358 57.667 56.048 0.436 0.000 1.364 16 H CB 0.039 30.047 29.762 0.409 0.000 1.406 16 H HN 0.076 nan 8.280 nan 0.000 0.521 17 I N 0.715 121.526 120.570 0.402 0.000 2.163 17 I HA -0.278 3.892 4.170 0.001 0.000 0.243 17 I C 1.911 178.152 176.117 0.208 0.000 1.085 17 I CA 1.198 62.665 61.300 0.278 0.000 1.347 17 I CB -0.284 37.734 38.000 0.031 0.000 1.044 17 I HN 0.234 nan 8.210 nan 0.000 0.408 18 L N 0.021 121.330 121.223 0.144 0.000 2.127 18 L HA -0.260 4.080 4.340 0.001 0.000 0.211 18 L C 2.481 179.386 176.870 0.057 0.000 1.089 18 L CA 1.425 56.314 54.840 0.082 0.000 0.757 18 L CB -0.486 41.609 42.059 0.062 0.000 0.899 18 L HN 0.366 nan 8.230 nan 0.000 0.434 19 Q N -0.953 118.917 119.800 0.116 0.000 2.378 19 Q HA -0.065 4.276 4.340 0.001 0.000 0.205 19 Q C 1.782 177.680 176.000 -0.170 0.000 0.954 19 Q CA 0.645 56.457 55.803 0.014 0.000 0.901 19 Q CB 0.456 29.278 28.738 0.140 0.000 0.981 19 Q HN 0.460 nan 8.270 nan 0.000 0.483 20 I N -0.429 120.076 120.570 -0.108 0.000 3.136 20 I HA 0.059 4.229 4.170 0.001 0.000 0.262 20 I C 0.860 176.747 176.117 -0.384 0.000 1.132 20 I CA 0.528 61.594 61.300 -0.391 0.000 1.450 20 I CB -0.366 37.419 38.000 -0.358 0.000 1.315 20 I HN 0.073 nan 8.210 nan 0.000 0.460 21 L N 3.327 124.488 121.223 -0.103 0.000 2.371 21 L HA 0.174 4.514 4.340 0.001 0.000 0.272 21 L C -1.161 175.696 176.870 -0.021 0.000 1.124 21 L CA -1.078 53.748 54.840 -0.024 0.000 0.816 21 L CB 0.600 42.725 42.059 0.111 0.000 1.129 21 L HN -0.009 nan 8.230 nan 0.000 0.448 22 P HA -0.029 nan 4.420 nan 0.000 0.240 22 P C 0.013 177.240 177.300 -0.122 0.000 1.190 22 P CA 0.410 63.427 63.100 -0.138 0.000 0.781 22 P CB 0.135 31.692 31.700 -0.238 0.000 0.931 23 H N 0.664 119.680 119.070 -0.089 0.000 2.897 23 H HA 0.291 4.847 4.556 -0.000 0.000 0.347 23 H C 1.095 176.400 175.328 -0.038 0.000 1.068 23 H CA 0.616 56.624 56.048 -0.067 0.000 1.426 23 H CB 0.323 30.046 29.762 -0.064 0.000 1.410 23 H HN -0.072 nan 8.280 nan 0.000 0.597 24 R N 0.890 121.440 120.500 0.083 0.000 2.885 24 R HA 0.207 4.547 4.340 0.001 0.000 0.260 24 R C -0.903 175.457 176.300 0.101 0.000 1.107 24 R CA -1.297 54.853 56.100 0.082 0.000 0.978 24 R CB 0.845 31.177 30.300 0.053 0.000 1.227 24 R HN 0.633 nan 8.270 nan 0.000 0.473 25 Y N 3.730 124.033 120.300 0.004 0.000 2.610 25 Y HA 0.090 4.642 4.550 0.004 0.000 0.332 25 Y C -1.214 174.680 175.900 -0.010 0.000 1.201 25 Y CA -0.673 57.426 58.100 -0.001 0.000 1.465 25 Y CB 0.554 39.010 38.460 -0.006 0.000 1.283 25 Y HN 0.284 nan 8.280 nan 0.000 0.563 26 P HA 0.178 nan 4.420 nan 0.000 0.228 26 P C -0.608 176.458 177.300 -0.391 0.000 1.873 26 P CA 0.111 62.622 63.100 -0.982 0.000 1.033 26 P CB 0.293 31.264 31.700 -1.215 0.000 1.707 27 M N 0.050 119.548 119.600 -0.169 0.000 2.511 27 M HA 0.196 4.677 4.480 0.001 0.000 0.387 27 M C -0.169 176.146 176.300 0.024 0.000 1.112 27 M CA -0.498 54.769 55.300 -0.056 0.000 0.921 27 M CB 0.685 33.281 32.600 -0.007 0.000 1.501 27 M HN 0.024 nan 8.290 nan 0.000 0.538 28 L N 2.080 123.310 121.223 0.011 0.000 2.270 28 L HA 0.405 4.746 4.340 0.001 0.000 0.286 28 L C -0.211 176.646 176.870 -0.021 0.000 1.059 28 L CA 0.338 55.180 54.840 0.003 0.000 0.839 28 L CB 0.188 42.275 42.059 0.046 0.000 1.221 28 L HN 0.245 nan 8.230 nan 0.000 0.431 29 L N 6.051 127.244 121.223 -0.050 0.000 2.984 29 L HA 0.398 4.738 4.340 0.001 0.000 0.246 29 L C -0.667 176.248 176.870 0.074 0.000 1.268 29 L CA -0.273 54.591 54.840 0.039 0.000 1.054 29 L CB 0.257 42.384 42.059 0.114 0.000 1.393 29 L HN 0.327 nan 8.230 nan 0.000 0.532 30 V N -1.210 118.697 119.914 -0.011 0.000 2.577 30 V HA 0.296 4.417 4.120 0.001 0.000 0.303 30 V C -0.202 175.824 176.094 -0.113 0.000 1.042 30 V CA -0.484 61.811 62.300 -0.009 0.000 0.872 30 V CB 2.373 34.130 31.823 -0.110 0.000 0.998 30 V HN 0.076 nan 8.190 nan 0.000 0.423 31 D N 2.378 122.647 120.400 -0.218 0.000 2.379 31 D HA 0.182 4.822 4.640 0.001 0.000 0.218 31 D C 0.779 176.852 176.300 -0.379 0.000 1.006 31 D CA 0.565 54.400 54.000 -0.275 0.000 0.893 31 D CB 0.913 41.534 40.800 -0.299 0.000 1.019 31 D HN 0.477 nan 8.370 nan 0.000 0.503 32 R N 0.264 120.405 120.500 -0.597 0.000 2.629 32 R HA 0.319 4.659 4.340 0.001 0.000 0.266 32 R C -1.814 174.207 176.300 -0.465 0.000 1.051 32 R CA -0.546 55.212 56.100 -0.570 0.000 0.895 32 R CB 1.572 31.441 30.300 -0.718 0.000 1.246 32 R HN -0.238 nan 8.270 nan 0.000 0.459 33 I N 3.831 124.194 120.570 -0.344 0.000 2.339 33 I HA 0.188 4.358 4.170 0.001 0.000 0.290 33 I C 1.398 177.443 176.117 -0.120 0.000 0.994 33 I CA -0.329 60.842 61.300 -0.216 0.000 1.191 33 I CB 1.284 39.161 38.000 -0.204 0.000 1.343 33 I HN 0.898 nan 8.210 nan 0.000 0.458 34 T N 1.265 115.791 114.554 -0.047 0.000 3.015 34 T HA 0.187 4.538 4.350 0.001 0.000 0.250 34 T C 0.477 175.176 174.700 -0.002 0.000 1.057 34 T CA 0.053 62.136 62.100 -0.027 0.000 1.066 34 T CB 0.686 69.565 68.868 0.019 0.000 0.959 34 T HN 0.606 nan 8.240 nan 0.000 0.488 35 E N -0.260 119.956 120.200 0.026 0.000 2.321 35 E HA 0.580 4.931 4.350 0.001 0.000 0.281 35 E C -2.270 174.388 176.600 0.097 0.000 0.910 35 E CA -0.916 55.517 56.400 0.055 0.000 0.770 35 E CB 2.152 31.876 29.700 0.040 0.000 1.225 35 E HN 0.259 nan 8.360 nan 0.000 0.417 36 L N 3.566 124.872 121.223 0.139 0.000 2.516 36 L HA 0.414 4.754 4.340 0.001 0.000 0.267 36 L C -1.717 175.238 176.870 0.142 0.000 0.957 36 L CA -0.065 54.877 54.840 0.171 0.000 0.860 36 L CB 1.785 44.024 42.059 0.300 0.000 1.265 36 L HN 0.565 nan 8.230 nan 0.000 0.403 37 Q N 4.607 124.474 119.800 0.112 0.000 2.363 37 Q HA 0.609 4.949 4.340 0.001 0.000 0.265 37 Q C -0.130 175.922 176.000 0.087 0.000 1.032 37 Q CA -0.772 55.087 55.803 0.094 0.000 0.746 37 Q CB 2.010 30.797 28.738 0.082 0.000 1.237 37 Q HN 0.830 nan 8.270 nan 0.000 0.475 38 A N 2.920 125.787 122.820 0.078 0.000 2.598 38 A HA -0.115 4.206 4.320 0.001 0.000 0.239 38 A C 0.437 178.064 177.584 0.073 0.000 1.032 38 A CA 0.801 52.872 52.037 0.057 0.000 0.760 38 A CB -0.416 18.610 19.000 0.043 0.000 0.946 38 A HN 1.065 nan 8.150 nan 0.000 0.512 39 N N 0.374 119.135 118.700 0.100 0.000 2.732 39 N HA -0.275 4.466 4.740 0.001 0.000 0.250 39 N C 0.735 176.323 175.510 0.130 0.000 1.097 39 N CA 1.956 55.080 53.050 0.122 0.000 0.812 39 N CB -0.817 37.683 38.487 0.020 0.000 1.148 39 N HN 0.857 nan 8.380 nan 0.000 0.572 40 Q N -0.917 118.960 119.800 0.128 0.000 2.546 40 Q HA 0.211 4.552 4.340 0.001 0.000 0.203 40 Q C -0.005 176.068 176.000 0.122 0.000 0.740 40 Q CA 0.470 56.343 55.803 0.117 0.000 0.879 40 Q CB 0.722 29.514 28.738 0.091 0.000 1.265 40 Q HN 0.448 nan 8.270 nan 0.000 0.585 41 K N -0.314 120.152 120.400 0.110 0.000 2.578 41 K HA 0.687 5.007 4.320 0.001 0.000 0.287 41 K C -1.615 175.045 176.600 0.099 0.000 1.010 41 K CA -0.777 55.576 56.287 0.109 0.000 0.889 41 K CB 2.105 34.668 32.500 0.106 0.000 1.514 41 K HN 0.091 nan 8.250 nan 0.000 0.424 42 I N 1.110 121.735 120.570 0.092 0.000 2.722 42 I HA 0.391 4.561 4.170 0.001 0.000 0.292 42 I C -1.882 174.257 176.117 0.037 0.000 1.267 42 I CA -0.973 60.370 61.300 0.072 0.000 1.036 42 I CB 2.332 40.374 38.000 0.069 0.000 1.281 42 I HN 0.506 nan 8.210 nan 0.000 0.423 43 V N 6.800 126.713 119.914 -0.002 0.000 2.487 43 V HA 0.962 5.083 4.120 0.001 0.000 0.298 43 V C -0.070 175.988 176.094 -0.061 0.000 1.028 43 V CA -0.127 62.106 62.300 -0.110 0.000 0.860 43 V CB 1.182 32.911 31.823 -0.156 0.000 0.991 43 V HN 0.884 nan 8.190 nan 0.000 0.427 44 A N 4.406 127.206 122.820 -0.034 0.000 2.533 44 A HA 1.066 5.386 4.320 0.001 0.000 0.293 44 A C -1.624 176.014 177.584 0.090 0.000 1.228 44 A CA -0.576 51.474 52.037 0.022 0.000 0.689 44 A CB 2.158 21.154 19.000 -0.007 0.000 1.303 44 A HN 1.553 nan 8.150 nan 0.000 0.444 45 Y N -1.491 118.739 120.300 -0.116 0.000 2.656 45 Y HA 0.791 5.341 4.550 0.000 0.000 0.334 45 Y C -1.087 174.699 175.900 -0.191 0.000 1.179 45 Y CA -0.983 56.942 58.100 -0.292 0.000 1.050 45 Y CB 1.349 39.653 38.460 -0.259 0.000 1.308 45 Y HN 0.734 nan 8.280 nan 0.000 0.456 46 K N 2.532 122.831 120.400 -0.168 0.000 2.471 46 K HA 0.411 4.732 4.320 0.001 0.000 0.252 46 K C -1.567 175.007 176.600 -0.044 0.000 0.938 46 K CA -0.766 55.451 56.287 -0.117 0.000 0.796 46 K CB 1.269 33.749 32.500 -0.033 0.000 1.161 46 K HN 0.871 nan 8.250 nan 0.000 0.425 47 N N 3.485 122.195 118.700 0.018 0.000 2.520 47 N HA 0.191 4.931 4.740 0.001 0.000 0.273 47 N C -0.453 175.019 175.510 -0.064 0.000 1.155 47 N CA -0.074 52.994 53.050 0.030 0.000 0.967 47 N CB 0.538 39.075 38.487 0.082 0.000 1.092 47 N HN 0.443 nan 8.380 nan 0.000 0.457 48 I N 1.115 121.637 120.570 -0.081 0.000 2.339 48 I HA 0.276 4.446 4.170 0.001 0.000 0.290 48 I C 0.795 176.953 176.117 0.068 0.000 0.994 48 I CA -0.311 60.944 61.300 -0.074 0.000 1.191 48 I CB 0.735 38.654 38.000 -0.136 0.000 1.343 48 I HN 0.291 nan 8.210 nan 0.000 0.458 49 T N 4.440 119.101 114.554 0.178 0.000 2.906 49 T HA 0.357 4.707 4.350 0.001 0.000 0.295 49 T C 0.594 175.470 174.700 0.293 0.000 1.061 49 T CA -0.399 61.813 62.100 0.187 0.000 1.000 49 T CB 1.036 69.992 68.868 0.147 0.000 1.103 49 T HN 0.348 nan 8.240 nan 0.000 0.486 50 F N 3.384 123.360 119.950 0.043 0.000 2.269 50 F HA 0.109 4.635 4.527 -0.001 0.000 0.301 50 F C 1.800 177.728 175.800 0.213 0.000 1.082 50 F CA 1.346 59.350 58.000 0.008 0.000 1.360 50 F CB -0.088 38.875 39.000 -0.061 0.000 1.041 50 F HN 0.685 nan 8.300 nan 0.000 0.512 51 N N 1.217 120.029 118.700 0.188 0.000 2.581 51 N HA -0.058 4.682 4.740 0.001 0.000 0.230 51 N C -0.865 174.705 175.510 0.100 0.000 1.310 51 N CA 0.105 53.223 53.050 0.114 0.000 0.886 51 N CB -0.329 38.240 38.487 0.138 0.000 1.205 51 N HN 0.466 nan 8.380 nan 0.000 0.488 52 E N -0.270 119.995 120.200 0.107 0.000 2.222 52 E HA 0.020 4.371 4.350 0.001 0.000 0.267 52 E C -0.206 176.369 176.600 -0.041 0.000 0.884 52 E CA -0.630 55.806 56.400 0.061 0.000 0.764 52 E CB 1.794 31.511 29.700 0.029 0.000 1.169 52 E HN 0.100 nan 8.360 nan 0.000 0.413 53 D N 1.885 122.263 120.400 -0.035 0.000 2.149 53 D HA -0.167 4.473 4.640 0.001 0.000 0.198 53 D C 1.568 177.778 176.300 -0.150 0.000 0.990 53 D CA 1.138 55.102 54.000 -0.060 0.000 0.839 53 D CB 0.250 41.048 40.800 -0.004 0.000 0.948 53 D HN 0.271 nan 8.370 nan 0.000 0.460 54 V N 0.048 119.796 119.914 -0.276 0.000 2.317 54 V HA -0.291 3.830 4.120 0.001 0.000 0.251 54 V C 2.221 178.108 176.094 -0.344 0.000 1.065 54 V CA 1.686 63.752 62.300 -0.390 0.000 1.049 54 V CB -0.871 30.586 31.823 -0.611 0.000 0.651 54 V HN 0.268 nan 8.190 nan 0.000 0.450 55 F N 0.249 120.118 119.950 -0.135 0.000 2.333 55 F HA -0.102 4.424 4.527 -0.001 0.000 0.300 55 F C 2.389 178.112 175.800 -0.127 0.000 1.083 55 F CA 0.865 58.781 58.000 -0.141 0.000 1.395 55 F CB -0.430 38.417 39.000 -0.256 0.000 1.056 55 F HN 0.212 nan 8.300 nan 0.000 0.529 56 N N 0.247 118.955 118.700 0.012 0.000 2.289 56 N HA -0.107 4.634 4.740 0.001 0.000 0.184 56 N C 1.933 177.467 175.510 0.039 0.000 1.016 56 N CA 1.430 54.493 53.050 0.023 0.000 0.872 56 N CB -0.393 38.093 38.487 -0.001 0.000 0.973 56 N HN 0.337 nan 8.380 nan 0.000 0.433 57 G N -2.166 106.632 108.800 -0.003 0.000 3.377 57 G HA2 -0.016 3.944 3.960 0.001 0.000 0.257 57 G HA3 -0.016 3.944 3.960 0.001 0.000 0.257 57 G C 0.016 174.847 174.900 -0.114 0.000 1.038 57 G CA -0.072 45.019 45.100 -0.015 0.000 0.809 57 G HN 0.289 nan 8.290 nan 0.000 0.526 58 H N -0.301 118.583 119.070 -0.309 0.000 2.562 58 H HA 0.427 4.983 4.556 -0.000 0.000 0.230 58 H C -1.532 173.570 175.328 -0.377 0.000 1.415 58 H CA -0.402 55.115 56.048 -0.885 0.000 1.454 58 H CB -0.076 29.215 29.762 -0.784 0.000 1.716 58 H HN 0.051 nan 8.280 nan 0.000 0.538 59 F N 0.707 120.740 119.950 0.138 0.000 2.629 59 F HA 0.423 4.950 4.527 0.001 0.000 0.316 59 F C -2.121 173.733 175.800 0.089 0.000 1.081 59 F CA -2.637 55.385 58.000 0.037 0.000 0.954 59 F CB 0.847 39.800 39.000 -0.078 0.000 1.337 59 F HN 0.176 nan 8.300 nan 0.000 0.474 60 P HA 0.057 nan 4.420 nan 0.000 0.261 60 P C -0.319 177.084 177.300 0.172 0.000 1.183 60 P CA 0.752 63.966 63.100 0.190 0.000 0.761 60 P CB 0.166 31.951 31.700 0.141 0.000 0.785 61 N N 0.572 119.374 118.700 0.169 0.000 2.741 61 N HA -0.225 4.515 4.740 0.001 0.000 0.251 61 N C -0.036 175.542 175.510 0.112 0.000 1.112 61 N CA 1.272 54.393 53.050 0.119 0.000 0.750 61 N CB -1.144 37.386 38.487 0.072 0.000 1.119 61 N HN 0.442 nan 8.380 nan 0.000 0.561 62 K N -0.373 120.131 120.400 0.172 0.000 2.889 62 K HA 0.181 4.502 4.320 0.001 0.000 0.252 62 K C -2.954 173.798 176.600 0.254 0.000 1.308 62 K CA -0.838 55.548 56.287 0.166 0.000 0.952 62 K CB 0.978 33.558 32.500 0.133 0.000 1.341 62 K HN -0.154 nan 8.250 nan 0.000 0.548 63 P HA 0.213 nan 4.420 nan 0.000 0.270 63 P C -0.606 176.818 177.300 0.208 0.000 1.242 63 P CA 0.030 63.215 63.100 0.141 0.000 0.768 63 P CB 0.526 32.079 31.700 -0.244 0.000 0.820 64 I N 4.382 125.260 120.570 0.514 0.000 2.478 64 I HA 0.238 4.409 4.170 0.001 0.000 0.287 64 I C 0.120 176.635 176.117 0.663 0.000 1.042 64 I CA -1.139 60.479 61.300 0.530 0.000 1.067 64 I CB 1.659 39.938 38.000 0.466 0.000 1.233 64 I HN 0.156 nan 8.210 nan 0.000 0.431 65 F N 8.798 129.005 119.950 0.429 0.000 2.557 65 F HA 0.248 4.774 4.527 -0.001 0.000 0.384 65 F C -1.886 173.843 175.800 -0.119 0.000 1.057 65 F CA -1.893 56.178 58.000 0.119 0.000 1.169 65 F CB 0.281 39.368 39.000 0.144 0.000 1.070 65 F HN 0.242 nan 8.300 nan 0.000 0.554 66 P HA -0.012 nan 4.420 nan 0.000 0.260 66 P C 0.737 177.678 177.300 -0.597 0.000 1.172 66 P CA 0.696 63.257 63.100 -0.898 0.000 0.760 66 P CB 0.659 31.700 31.700 -1.098 0.000 0.773 67 G N 3.086 111.548 108.800 -0.564 0.000 2.469 67 G HA2 -0.272 3.688 3.960 0.001 0.000 0.219 67 G HA3 -0.272 3.688 3.960 0.001 0.000 0.219 67 G C 1.381 176.107 174.900 -0.291 0.000 1.150 67 G CA 1.112 45.707 45.100 -0.842 0.000 0.763 67 G HN 0.500 nan 8.290 nan 0.000 0.561 68 V N -0.854 118.932 119.914 -0.214 0.000 2.594 68 V HA -0.009 4.111 4.120 0.001 0.000 0.253 68 V C 2.595 178.637 176.094 -0.085 0.000 1.069 68 V CA 1.506 63.778 62.300 -0.047 0.000 1.082 68 V CB -0.473 31.292 31.823 -0.097 0.000 0.680 68 V HN 0.341 nan 8.190 nan 0.000 0.469 69 L N -0.661 120.408 121.223 -0.256 0.000 2.240 69 L HA 0.066 4.407 4.340 0.001 0.000 0.211 69 L C 2.574 179.469 176.870 0.041 0.000 1.106 69 L CA 1.216 55.905 54.840 -0.252 0.000 0.793 69 L CB -0.353 41.279 42.059 -0.711 0.000 0.927 69 L HN 0.284 nan 8.230 nan 0.000 0.446 70 I N -0.816 119.842 120.570 0.147 0.000 2.252 70 I HA -0.233 3.937 4.170 0.001 0.000 0.245 70 I C 2.418 178.723 176.117 0.314 0.000 1.102 70 I CA 0.927 62.472 61.300 0.408 0.000 1.385 70 I CB -0.196 38.059 38.000 0.424 0.000 1.064 70 I HN 0.008 nan 8.210 nan 0.000 0.414 71 V N 0.741 120.809 119.914 0.257 0.000 2.358 71 V HA -0.266 3.854 4.120 0.001 0.000 0.246 71 V C 2.520 178.735 176.094 0.202 0.000 1.047 71 V CA 2.051 64.484 62.300 0.223 0.000 1.035 71 V CB -0.621 31.318 31.823 0.194 0.000 0.658 71 V HN 0.414 nan 8.190 nan 0.000 0.452 72 E N 1.238 121.540 120.200 0.170 0.000 2.085 72 E HA -0.167 4.183 4.350 0.001 0.000 0.194 72 E C 2.200 178.783 176.600 -0.029 0.000 0.994 72 E CA 1.817 58.320 56.400 0.171 0.000 0.801 72 E CB -0.875 28.883 29.700 0.097 0.000 0.743 72 E HN 0.470 nan 8.360 nan 0.000 0.453 73 G N 0.026 108.772 108.800 -0.091 0.000 2.422 73 G HA2 -0.249 3.712 3.960 0.001 0.000 0.218 73 G HA3 -0.249 3.712 3.960 0.001 0.000 0.218 73 G C 1.613 175.905 174.900 -1.013 0.000 1.146 73 G CA 1.067 45.873 45.100 -0.490 0.000 0.769 73 G HN 0.271 nan 8.290 nan 0.000 0.547 74 M N 0.709 119.949 119.600 -0.601 0.000 2.132 74 M HA 0.069 4.549 4.480 0.001 0.000 0.263 74 M C 3.066 179.227 176.300 -0.232 0.000 1.065 74 M CA 1.250 56.323 55.300 -0.377 0.000 1.122 74 M CB -0.213 32.379 32.600 -0.013 0.000 1.365 74 M HN 0.293 nan 8.290 nan 0.000 0.411 75 A N 0.237 122.971 122.820 -0.143 0.000 1.883 75 A HA -0.232 4.088 4.320 0.001 0.000 0.217 75 A C 2.010 179.432 177.584 -0.271 0.000 1.186 75 A CA 1.725 53.635 52.037 -0.212 0.000 0.624 75 A CB -0.812 17.972 19.000 -0.360 0.000 0.822 75 A HN 0.549 nan 8.150 nan 0.000 0.444 76 Q N -0.328 119.282 119.800 -0.316 0.000 2.135 76 Q HA -0.131 4.209 4.340 0.001 0.000 0.204 76 Q C 2.464 178.321 176.000 -0.237 0.000 0.981 76 Q CA 1.747 57.338 55.803 -0.352 0.000 0.856 76 Q CB -0.186 28.260 28.738 -0.486 0.000 0.902 76 Q HN 0.681 nan 8.270 nan 0.000 0.425 77 S N 0.112 115.650 115.700 -0.270 0.000 2.368 77 S HA -0.114 4.357 4.470 0.001 0.000 0.224 77 S C 1.920 176.482 174.600 -0.064 0.000 1.029 77 S CA 1.065 59.172 58.200 -0.156 0.000 0.988 77 S CB -0.521 62.579 63.200 -0.166 0.000 0.838 77 S HN 0.632 nan 8.310 nan 0.000 0.462 78 G N 1.373 110.117 108.800 -0.094 0.000 2.418 78 G HA2 -0.071 3.889 3.960 0.001 0.000 0.217 78 G HA3 -0.071 3.889 3.960 0.001 0.000 0.217 78 G C 1.460 176.283 174.900 -0.129 0.000 1.158 78 G CA 0.929 45.989 45.100 -0.066 0.000 0.771 78 G HN 0.560 nan 8.290 nan 0.000 0.545 79 G N 0.266 108.984 108.800 -0.136 0.000 2.442 79 G HA2 -0.216 3.745 3.960 0.001 0.000 0.219 79 G HA3 -0.216 3.745 3.960 0.001 0.000 0.219 79 G C 1.625 176.453 174.900 -0.120 0.000 1.141 79 G CA 0.863 45.876 45.100 -0.144 0.000 0.763 79 G HN 0.382 nan 8.290 nan 0.000 0.554 80 F N 0.516 120.350 119.950 -0.195 0.000 2.186 80 F HA 0.039 4.567 4.527 0.000 0.000 0.299 80 F C 2.267 177.951 175.800 -0.193 0.000 1.090 80 F CA 1.077 58.972 58.000 -0.175 0.000 1.307 80 F CB -0.040 38.847 39.000 -0.189 0.000 1.019 80 F HN 0.129 nan 8.300 nan 0.000 0.489 81 L N 0.889 122.096 121.223 -0.026 0.000 1.994 81 L HA -0.033 4.307 4.340 0.001 0.000 0.208 81 L C 2.520 179.084 176.870 -0.510 0.000 1.071 81 L CA 2.167 56.916 54.840 -0.153 0.000 0.745 81 L CB -1.564 40.442 42.059 -0.088 0.000 0.892 81 L HN 0.123 nan 8.230 nan 0.000 0.431 82 A N -0.781 121.541 122.820 -0.830 0.000 1.884 82 A HA -0.327 3.993 4.320 0.001 0.000 0.219 82 A C 2.332 179.341 177.584 -0.958 0.000 1.197 82 A CA 2.355 53.362 52.037 -1.716 0.000 0.637 82 A CB -1.383 16.638 19.000 -1.632 0.000 0.827 82 A HN 0.584 nan 8.150 nan 0.000 0.450 83 F N 1.652 121.248 119.950 -0.590 0.000 2.113 83 F HA -0.155 4.373 4.527 0.002 0.000 0.297 83 F C 2.785 178.441 175.800 -0.239 0.000 1.103 83 F CA 2.468 60.309 58.000 -0.265 0.000 1.248 83 F CB -0.619 38.258 39.000 -0.206 0.000 0.999 83 F HN 0.340 nan 8.300 nan 0.000 0.475 84 T N -2.840 111.594 114.554 -0.200 0.000 2.962 84 T HA -0.121 4.230 4.350 0.001 0.000 0.270 84 T C 2.099 176.678 174.700 -0.203 0.000 1.088 84 T CA 1.354 63.338 62.100 -0.193 0.000 1.127 84 T CB -0.725 67.963 68.868 -0.300 0.000 0.883 84 T HN 0.224 nan 8.240 nan 0.000 0.493 85 S N 1.135 116.666 115.700 -0.280 0.000 2.383 85 S HA 0.122 4.592 4.470 0.001 0.000 0.227 85 S C 1.684 176.142 174.600 -0.236 0.000 1.026 85 S CA 0.624 58.708 58.200 -0.193 0.000 0.981 85 S CB -0.276 62.829 63.200 -0.158 0.000 0.818 85 S HN 0.254 nan 8.310 nan 0.000 0.472 86 L N -0.947 120.010 121.223 -0.444 0.000 2.249 86 L HA 0.234 4.574 4.340 0.001 0.000 0.207 86 L C 1.189 177.508 176.870 -0.919 0.000 1.090 86 L CA 1.013 55.412 54.840 -0.735 0.000 0.802 86 L CB -0.489 40.888 42.059 -1.136 0.000 0.947 86 L HN 0.463 nan 8.230 nan 0.000 0.453 87 W N -0.951 120.047 121.300 -0.504 0.000 2.534 87 W HA 0.513 5.174 4.660 0.001 0.000 0.339 87 W C 1.078 177.445 176.519 -0.253 0.000 0.961 87 W CA 0.476 57.554 57.345 -0.444 0.000 1.545 87 W CB -0.324 28.689 29.460 -0.745 0.000 1.104 87 W HN 0.144 nan 8.180 nan 0.000 0.538 88 G N 2.103 110.885 108.800 -0.031 0.000 2.645 88 G HA2 -0.346 3.614 3.960 0.001 0.000 0.246 88 G HA3 -0.346 3.614 3.960 0.001 0.000 0.246 88 G C -0.825 174.196 174.900 0.202 0.000 1.322 88 G CA -0.314 44.841 45.100 0.091 0.000 0.898 88 G HN 0.086 nan 8.290 nan 0.000 0.573 89 F N 2.619 122.647 119.950 0.129 0.000 2.566 89 F HA 0.486 5.013 4.527 -0.000 0.000 0.349 89 F C 0.333 176.241 175.800 0.180 0.000 1.245 89 F CA -0.324 57.773 58.000 0.162 0.000 1.169 89 F CB 0.353 39.483 39.000 0.217 0.000 1.470 89 F HN 0.335 nan 8.300 nan 0.000 0.634 90 D N 7.792 128.157 120.400 -0.058 0.000 2.432 90 D HA 0.267 4.907 4.640 0.001 0.000 0.265 90 D C -2.088 174.091 176.300 -0.202 0.000 1.160 90 D CA -1.968 51.992 54.000 -0.067 0.000 0.911 90 D CB 1.726 42.569 40.800 0.071 0.000 1.052 90 D HN 0.202 nan 8.370 nan 0.000 0.508 91 P HA -0.105 nan 4.420 nan 0.000 0.216 91 P C 1.225 178.389 177.300 -0.225 0.000 1.150 91 P CA 0.749 63.630 63.100 -0.365 0.000 0.837 91 P CB 0.631 32.148 31.700 -0.305 0.000 0.786 92 E N -0.547 119.560 120.200 -0.155 0.000 2.077 92 E HA -0.112 4.239 4.350 0.001 0.000 0.193 92 E C 2.032 178.538 176.600 -0.156 0.000 0.989 92 E CA 1.068 57.391 56.400 -0.127 0.000 0.800 92 E CB -0.684 28.964 29.700 -0.087 0.000 0.746 92 E HN 0.339 nan 8.360 nan 0.000 0.452 93 I N 0.456 120.923 120.570 -0.170 0.000 2.761 93 I HA -0.104 4.066 4.170 0.001 0.000 0.261 93 I C 2.211 178.185 176.117 -0.237 0.000 1.198 93 I CA 0.491 61.630 61.300 -0.267 0.000 1.482 93 I CB -0.158 37.542 38.000 -0.499 0.000 1.100 93 I HN -0.038 nan 8.210 nan 0.000 0.445 94 A N 1.985 124.672 122.820 -0.222 0.000 1.929 94 A HA -0.188 4.133 4.320 0.001 0.000 0.216 94 A C 2.220 179.573 177.584 -0.384 0.000 1.176 94 A CA 1.327 53.020 52.037 -0.574 0.000 0.628 94 A CB -0.427 17.964 19.000 -1.015 0.000 0.816 94 A HN 0.508 nan 8.150 nan 0.000 0.444 95 K N 0.231 120.466 120.400 -0.276 0.000 2.574 95 K HA -0.062 4.258 4.320 0.001 0.000 0.193 95 K C 1.018 177.518 176.600 -0.167 0.000 1.035 95 K CA 1.524 57.689 56.287 -0.204 0.000 0.982 95 K CB -0.596 31.810 32.500 -0.157 0.000 0.795 95 K HN 0.443 nan 8.250 nan 0.000 0.491 96 T N -1.832 112.617 114.554 -0.175 0.000 3.105 96 T HA 0.194 4.544 4.350 0.001 0.000 0.253 96 T C 0.133 174.761 174.700 -0.120 0.000 1.047 96 T CA -0.631 61.387 62.100 -0.136 0.000 0.944 96 T CB 0.107 68.892 68.868 -0.139 0.000 1.016 96 T HN 0.005 nan 8.240 nan 0.000 0.544 97 K N 1.406 121.721 120.400 -0.141 0.000 2.395 97 K HA 0.763 5.083 4.320 0.001 0.000 0.245 97 K C -0.443 176.083 176.600 -0.123 0.000 1.017 97 K CA -1.006 55.225 56.287 -0.093 0.000 0.852 97 K CB 2.594 35.067 32.500 -0.045 0.000 1.311 97 K HN 0.399 nan 8.250 nan 0.000 0.452 98 I N -3.024 117.489 120.570 -0.096 0.000 3.264 98 I HA 0.638 4.808 4.170 0.001 0.000 0.315 98 I C -0.882 175.163 176.117 -0.120 0.000 1.154 98 I CA -1.315 59.878 61.300 -0.178 0.000 0.962 98 I CB 2.164 40.003 38.000 -0.268 0.000 1.265 98 I HN 0.150 nan 8.210 nan 0.000 0.463 99 V N 1.536 121.340 119.914 -0.183 0.000 2.555 99 V HA 0.484 4.604 4.120 0.001 0.000 0.302 99 V C -1.243 174.776 176.094 -0.125 0.000 1.038 99 V CA -0.521 61.733 62.300 -0.077 0.000 0.887 99 V CB 1.438 33.236 31.823 -0.042 0.000 0.991 99 V HN 0.636 nan 8.190 nan 0.000 0.434 100 Y N 2.133 122.430 120.300 -0.006 0.000 2.364 100 Y HA 0.540 5.091 4.550 0.001 0.000 0.340 100 Y C -0.218 175.714 175.900 0.055 0.000 0.975 100 Y CA -0.557 57.566 58.100 0.038 0.000 1.089 100 Y CB 2.069 40.562 38.460 0.056 0.000 1.192 100 Y HN 0.597 nan 8.280 nan 0.000 0.454 101 F N 4.701 124.798 119.950 0.244 0.000 2.467 101 F HA 0.108 4.635 4.527 -0.000 0.000 0.362 101 F C 0.952 176.837 175.800 0.141 0.000 1.090 101 F CA 0.298 58.391 58.000 0.156 0.000 1.202 101 F CB 0.797 39.866 39.000 0.114 0.000 1.113 101 F HN 0.628 nan 8.300 nan 0.000 0.541 102 M N 1.633 121.458 119.600 0.376 0.000 2.858 102 M HA 0.107 4.587 4.480 0.001 0.000 0.255 102 M C 0.122 176.533 176.300 0.185 0.000 1.336 102 M CA 0.521 55.952 55.300 0.218 0.000 1.220 102 M CB 0.587 33.278 32.600 0.153 0.000 1.252 102 M HN 0.620 nan 8.290 nan 0.000 0.538 103 T N -1.164 113.527 114.554 0.228 0.000 2.853 103 T HA 0.702 5.052 4.350 0.001 0.000 0.311 103 T C -0.946 173.852 174.700 0.164 0.000 1.307 103 T CA -0.862 61.322 62.100 0.141 0.000 1.019 103 T CB 2.155 71.082 68.868 0.097 0.000 1.264 103 T HN 0.076 nan 8.240 nan 0.000 0.497 104 I N 0.954 121.562 120.570 0.063 0.000 2.619 104 I HA 0.637 4.807 4.170 0.001 0.000 0.292 104 I C -1.350 174.780 176.117 0.022 0.000 1.100 104 I CA -0.680 60.648 61.300 0.046 0.000 1.043 104 I CB 2.376 40.335 38.000 -0.067 0.000 1.239 104 I HN 0.714 nan 8.210 nan 0.000 0.420 105 D N 3.679 124.096 120.400 0.028 0.000 2.602 105 D HA 0.355 4.995 4.640 0.001 0.000 0.236 105 D C -1.009 175.286 176.300 -0.008 0.000 1.209 105 D CA -0.554 53.451 54.000 0.008 0.000 0.831 105 D CB 1.844 42.657 40.800 0.022 0.000 1.478 105 D HN 0.346 nan 8.370 nan 0.000 0.438 106 K N -0.399 119.987 120.400 -0.024 0.000 3.177 106 K HA -0.157 4.163 4.320 0.001 0.000 0.266 106 K C -0.351 176.203 176.600 -0.075 0.000 0.937 106 K CA 0.197 56.461 56.287 -0.038 0.000 0.702 106 K CB -1.317 31.174 32.500 -0.015 0.000 1.365 106 K HN 0.233 nan 8.250 nan 0.000 0.466 107 V N -0.201 119.634 119.914 -0.131 0.000 2.465 107 V HA 0.401 4.521 4.120 0.001 0.000 0.279 107 V C -0.138 175.731 176.094 -0.375 0.000 1.045 107 V CA -0.332 61.816 62.300 -0.253 0.000 0.938 107 V CB 1.158 32.794 31.823 -0.313 0.000 0.986 107 V HN 0.260 nan 8.190 nan 0.000 0.467 108 K N 6.078 126.244 120.400 -0.389 0.000 2.378 108 K HA 0.524 4.844 4.320 0.001 0.000 0.252 108 K C -1.596 174.798 176.600 -0.343 0.000 0.931 108 K CA -0.291 55.808 56.287 -0.314 0.000 0.794 108 K CB 2.527 34.961 32.500 -0.111 0.000 1.181 108 K HN 0.692 nan 8.250 nan 0.000 0.425 109 F N 2.479 122.467 119.950 0.063 0.000 2.347 109 F HA 0.366 4.894 4.527 0.001 0.000 0.366 109 F C 1.341 177.183 175.800 0.069 0.000 1.107 109 F CA -0.663 57.383 58.000 0.076 0.000 1.058 109 F CB 1.253 40.303 39.000 0.083 0.000 1.236 109 F HN 0.397 nan 8.300 nan 0.000 0.456 110 R N 2.487 123.124 120.500 0.228 0.000 2.175 110 R HA 0.362 4.702 4.340 0.001 0.000 0.202 110 R C -0.122 176.261 176.300 0.138 0.000 1.018 110 R CA 0.627 56.815 56.100 0.147 0.000 1.029 110 R CB 0.623 30.983 30.300 0.100 0.000 0.959 110 R HN 0.458 nan 8.270 nan 0.000 0.480 111 I N 2.444 123.108 120.570 0.155 0.000 2.534 111 I HA 0.280 4.451 4.170 0.001 0.000 0.288 111 I C -2.430 173.770 176.117 0.138 0.000 1.077 111 I CA -2.687 58.688 61.300 0.124 0.000 1.051 111 I CB 2.586 40.644 38.000 0.097 0.000 1.234 111 I HN -0.151 nan 8.210 nan 0.000 0.425 112 P HA 0.097 nan 4.420 nan 0.000 0.268 112 P C -0.697 176.688 177.300 0.142 0.000 1.205 112 P CA -0.074 63.107 63.100 0.135 0.000 0.771 112 P CB 1.173 32.949 31.700 0.127 0.000 0.858 113 V N 3.476 123.501 119.914 0.185 0.000 2.394 113 V HA 0.460 4.580 4.120 0.001 0.000 0.282 113 V C 0.893 177.121 176.094 0.223 0.000 1.031 113 V CA -0.094 62.318 62.300 0.186 0.000 0.881 113 V CB 1.204 33.165 31.823 0.230 0.000 0.982 113 V HN 0.861 nan 8.190 nan 0.000 0.451 114 T N 3.224 117.857 114.554 0.132 0.000 2.887 114 T HA 0.646 4.997 4.350 0.001 0.000 0.292 114 T C -3.106 171.605 174.700 0.018 0.000 1.087 114 T CA -2.655 59.497 62.100 0.086 0.000 1.009 114 T CB 2.143 71.034 68.868 0.037 0.000 1.203 114 T HN 0.324 nan 8.240 nan 0.000 0.518 115 P HA 0.290 nan 4.420 nan 0.000 0.264 115 P C 1.088 178.378 177.300 -0.017 0.000 1.183 115 P CA 1.675 64.742 63.100 -0.056 0.000 0.763 115 P CB 0.135 31.773 31.700 -0.103 0.000 0.807 116 G N 1.739 110.540 108.800 0.003 0.000 2.213 116 G HA2 -0.168 3.792 3.960 0.001 0.000 0.226 116 G HA3 -0.168 3.792 3.960 0.001 0.000 0.226 116 G C -0.090 174.801 174.900 -0.016 0.000 0.992 116 G CA -0.367 44.729 45.100 -0.006 0.000 0.632 116 G HN 0.494 nan 8.290 nan 0.000 0.511 117 D N 0.166 120.554 120.400 -0.020 0.000 2.264 117 D HA 0.500 5.141 4.640 0.001 0.000 0.249 117 D C 0.611 176.874 176.300 -0.062 0.000 1.070 117 D CA -0.236 53.742 54.000 -0.037 0.000 0.912 117 D CB 1.000 41.784 40.800 -0.027 0.000 1.193 117 D HN 0.359 nan 8.370 nan 0.000 0.427 118 R N 2.614 123.067 120.500 -0.080 0.000 2.233 118 R HA 0.257 4.597 4.340 0.001 0.000 0.334 118 R C -0.920 175.303 176.300 -0.128 0.000 1.037 118 R CA -0.792 55.245 56.100 -0.105 0.000 0.920 118 R CB 0.081 30.268 30.300 -0.187 0.000 1.137 118 R HN 0.207 nan 8.270 nan 0.000 0.492 119 L N 4.056 125.181 121.223 -0.163 0.000 2.407 119 L HA 0.188 4.529 4.340 0.001 0.000 0.282 119 L C -0.268 176.360 176.870 -0.403 0.000 1.110 119 L CA 0.569 55.255 54.840 -0.257 0.000 0.863 119 L CB 0.779 42.639 42.059 -0.333 0.000 1.207 119 L HN 0.598 nan 8.230 nan 0.000 0.454 120 E N 4.348 124.395 120.200 -0.255 0.000 2.174 120 E HA 0.210 4.561 4.350 0.001 0.000 0.282 120 E C -1.421 175.079 176.600 -0.167 0.000 0.992 120 E CA -0.561 55.709 56.400 -0.216 0.000 0.803 120 E CB 0.587 30.261 29.700 -0.043 0.000 1.090 120 E HN 0.566 nan 8.360 nan 0.000 0.396 121 Y N 3.218 123.512 120.300 -0.009 0.000 2.326 121 Y HA 0.252 4.802 4.550 -0.000 0.000 0.337 121 Y C 0.143 175.957 175.900 -0.143 0.000 1.023 121 Y CA -0.821 57.282 58.100 0.004 0.000 1.143 121 Y CB 1.014 39.474 38.460 -0.001 0.000 1.183 121 Y HN 0.416 nan 8.280 nan 0.000 0.485 122 H N 5.145 124.340 119.070 0.208 0.000 2.762 122 H HA 0.360 4.916 4.556 0.001 0.000 0.310 122 H C -1.044 174.359 175.328 0.125 0.000 1.004 122 H CA -0.550 55.579 56.048 0.135 0.000 1.267 122 H CB 1.395 31.216 29.762 0.098 0.000 1.437 122 H HN 0.413 nan 8.280 nan 0.000 0.498 123 L N 2.885 124.218 121.223 0.182 0.000 2.370 123 L HA 0.372 4.712 4.340 0.001 0.000 0.266 123 L C 0.291 177.241 176.870 0.133 0.000 1.002 123 L CA -0.694 54.232 54.840 0.145 0.000 0.818 123 L CB 2.336 44.458 42.059 0.105 0.000 1.325 123 L HN 0.742 nan 8.230 nan 0.000 0.418 124 E N 0.786 121.063 120.200 0.128 0.000 2.314 124 E HA 0.534 4.884 4.350 0.001 0.000 0.272 124 E C -0.839 175.844 176.600 0.138 0.000 0.884 124 E CA -0.898 55.577 56.400 0.125 0.000 0.753 124 E CB 2.608 32.372 29.700 0.107 0.000 1.213 124 E HN 0.279 nan 8.360 nan 0.000 0.432 125 V N 2.771 122.782 119.914 0.162 0.000 2.455 125 V HA 0.182 4.302 4.120 0.001 0.000 0.273 125 V C 0.642 176.812 176.094 0.127 0.000 1.045 125 V CA -0.241 62.175 62.300 0.193 0.000 0.976 125 V CB 0.275 32.261 31.823 0.272 0.000 0.993 125 V HN 0.913 nan 8.190 nan 0.000 0.475 126 L N 3.246 124.532 121.223 0.106 0.000 2.270 126 L HA 0.332 4.672 4.340 0.001 0.000 0.210 126 L C 1.189 178.077 176.870 0.030 0.000 1.104 126 L CA 0.964 55.842 54.840 0.063 0.000 0.804 126 L CB -0.148 41.947 42.059 0.059 0.000 0.937 126 L HN 0.921 nan 8.230 nan 0.000 0.450 127 K N -0.488 119.926 120.400 0.023 0.000 2.639 127 K HA 0.302 4.622 4.320 0.001 0.000 0.279 127 K C -1.764 174.757 176.600 -0.132 0.000 0.976 127 K CA -0.688 55.559 56.287 -0.067 0.000 0.861 127 K CB 1.545 34.000 32.500 -0.075 0.000 1.436 127 K HN 0.140 nan 8.250 nan 0.000 0.400 128 H N 0.448 119.256 119.070 -0.437 0.000 3.086 128 H HA 0.506 5.063 4.556 0.001 0.000 0.353 128 H C -1.948 173.016 175.328 -0.607 0.000 1.134 128 H CA -0.919 54.639 56.048 -0.816 0.000 1.248 128 H CB 1.864 30.521 29.762 -1.842 0.000 1.878 128 H HN 0.523 nan 8.280 nan 0.000 0.527 129 K N 3.707 123.817 120.400 -0.483 0.000 2.687 129 K HA 0.444 4.764 4.320 0.001 0.000 0.249 129 K C 0.498 177.007 176.600 -0.152 0.000 0.994 129 K CA 0.267 56.367 56.287 -0.312 0.000 0.913 129 K CB 0.965 33.334 32.500 -0.219 0.000 1.202 129 K HN 1.188 nan 8.250 nan 0.000 0.460 130 G N 3.587 112.333 108.800 -0.091 0.000 2.596 130 G HA2 -0.340 3.620 3.960 0.001 0.000 0.304 130 G HA3 -0.340 3.620 3.960 0.001 0.000 0.304 130 G C 0.605 175.594 174.900 0.148 0.000 1.189 130 G CA 0.425 45.534 45.100 0.014 0.000 0.986 130 G HN 0.511 nan 8.290 nan 0.000 0.548 131 M N 0.740 120.446 119.600 0.177 0.000 2.595 131 M HA 0.292 4.772 4.480 0.001 0.000 0.248 131 M C 1.006 177.527 176.300 0.369 0.000 1.119 131 M CA 0.551 56.028 55.300 0.294 0.000 1.079 131 M CB -0.480 32.260 32.600 0.232 0.000 1.472 131 M HN 0.324 nan 8.290 nan 0.000 0.501 132 I N 0.073 120.779 120.570 0.226 0.000 2.301 132 I HA 0.137 4.307 4.170 0.001 0.000 0.292 132 I C -1.000 175.189 176.117 0.120 0.000 1.046 132 I CA -0.419 60.989 61.300 0.180 0.000 1.282 132 I CB -0.413 37.621 38.000 0.056 0.000 1.409 132 I HN 0.161 nan 8.210 nan 0.000 0.484 133 W N 4.973 126.309 121.300 0.060 0.000 2.702 133 W HA 0.530 5.191 4.660 0.001 0.000 0.331 133 W C 0.116 176.668 176.519 0.055 0.000 1.049 133 W CA -0.593 56.794 57.345 0.069 0.000 1.230 133 W CB 1.312 30.794 29.460 0.036 0.000 1.408 133 W HN 0.403 nan 8.180 nan 0.000 0.492 134 Q N 3.166 123.093 119.800 0.212 0.000 2.341 134 Q HA 0.613 4.953 4.340 0.001 0.000 0.268 134 Q C -1.010 175.091 176.000 0.169 0.000 1.013 134 Q CA -0.572 55.324 55.803 0.155 0.000 0.798 134 Q CB 1.471 30.258 28.738 0.081 0.000 1.253 134 Q HN 0.477 nan 8.270 nan 0.000 0.457 135 V N 0.367 120.379 119.914 0.163 0.000 3.046 135 V HA 1.078 5.198 4.120 0.001 0.000 0.316 135 V C -0.257 175.908 176.094 0.118 0.000 1.104 135 V CA -0.317 62.072 62.300 0.148 0.000 1.006 135 V CB 1.830 33.740 31.823 0.146 0.000 1.058 135 V HN 0.755 nan 8.190 nan 0.000 0.440 136 G N -0.851 108.015 108.800 0.110 0.000 2.720 136 G HA2 0.895 4.855 3.960 0.001 0.000 0.295 136 G HA3 0.895 4.855 3.960 0.001 0.000 0.295 136 G C -0.462 174.500 174.900 0.104 0.000 1.437 136 G CA 0.075 45.234 45.100 0.097 0.000 0.886 136 G HN 1.765 nan 8.290 nan 0.000 0.509 137 G N -0.896 107.967 108.800 0.105 0.000 2.441 137 G HA2 0.811 4.771 3.960 0.001 0.000 0.225 137 G HA3 0.811 4.771 3.960 0.001 0.000 0.225 137 G C -0.387 174.588 174.900 0.125 0.000 1.200 137 G CA 1.135 46.309 45.100 0.123 0.000 0.947 137 G HN 1.855 nan 8.290 nan 0.000 0.484 138 T N -2.569 112.087 114.554 0.170 0.000 2.812 138 T HA 0.861 5.212 4.350 0.001 0.000 0.294 138 T C -0.684 174.173 174.700 0.262 0.000 1.159 138 T CA 0.180 62.380 62.100 0.167 0.000 1.008 138 T CB 1.651 70.573 68.868 0.090 0.000 1.289 138 T HN 2.154 nan 8.240 nan 0.000 0.514 139 A N 0.867 123.831 122.820 0.241 0.000 2.343 139 A HA 0.761 5.082 4.320 0.001 0.000 0.316 139 A C -0.599 177.092 177.584 0.178 0.000 1.104 139 A CA -0.767 51.428 52.037 0.262 0.000 0.768 139 A CB 1.214 20.389 19.000 0.291 0.000 1.213 139 A HN 0.790 nan 8.150 nan 0.000 0.456 140 Q N 0.555 120.453 119.800 0.164 0.000 2.394 140 Q HA 0.672 5.012 4.340 0.001 0.000 0.273 140 Q C -1.419 174.607 176.000 0.043 0.000 1.089 140 Q CA -0.887 54.975 55.803 0.099 0.000 0.812 140 Q CB 2.994 31.791 28.738 0.099 0.000 1.353 140 Q HN 0.481 nan 8.270 nan 0.000 0.438 141 V N 2.149 122.078 119.914 0.025 0.000 2.482 141 V HA 0.146 4.267 4.120 0.001 0.000 0.295 141 V C -0.425 175.666 176.094 -0.006 0.000 1.026 141 V CA -0.509 61.789 62.300 -0.003 0.000 0.856 141 V CB 1.579 33.406 31.823 0.007 0.000 1.001 141 V HN 0.939 nan 8.190 nan 0.000 0.424 142 D N 4.409 124.794 120.400 -0.024 0.000 2.689 142 D HA -0.185 4.455 4.640 0.001 0.000 0.237 142 D C 1.311 177.604 176.300 -0.012 0.000 1.148 142 D CA 2.026 56.012 54.000 -0.023 0.000 0.656 142 D CB -1.040 39.748 40.800 -0.020 0.000 1.050 142 D HN 1.571 nan 8.370 nan 0.000 0.426 143 G N -0.362 108.434 108.800 -0.006 0.000 2.189 143 G HA2 -0.370 3.590 3.960 0.001 0.000 0.267 143 G HA3 -0.370 3.590 3.960 0.001 0.000 0.267 143 G C 0.395 175.285 174.900 -0.017 0.000 0.975 143 G CA 0.882 45.975 45.100 -0.012 0.000 0.644 143 G HN 0.629 nan 8.290 nan 0.000 0.537 144 K N 0.051 120.450 120.400 -0.002 0.000 2.164 144 K HA 0.586 4.906 4.320 0.001 0.000 0.258 144 K C 0.211 176.822 176.600 0.018 0.000 0.951 144 K CA -0.897 55.393 56.287 0.005 0.000 0.844 144 K CB 2.578 35.087 32.500 0.015 0.000 1.099 144 K HN -0.005 nan 8.250 nan 0.000 0.435 145 V N 3.838 123.763 119.914 0.019 0.000 2.470 145 V HA -0.030 4.090 4.120 0.001 0.000 0.276 145 V C 1.135 177.272 176.094 0.071 0.000 1.040 145 V CA 0.057 62.381 62.300 0.040 0.000 1.008 145 V CB 0.836 32.675 31.823 0.028 0.000 0.990 145 V HN 0.752 nan 8.190 nan 0.000 0.477 146 V N 2.106 122.082 119.914 0.104 0.000 3.621 146 V HA 0.766 4.886 4.120 0.001 0.000 0.263 146 V C 0.587 176.801 176.094 0.201 0.000 1.272 146 V CA 0.723 63.108 62.300 0.140 0.000 1.080 146 V CB 0.100 32.008 31.823 0.142 0.000 0.816 146 V HN 0.936 nan 8.190 nan 0.000 0.451 147 A N -0.194 122.739 122.820 0.188 0.000 2.605 147 A HA 0.799 5.120 4.320 0.001 0.000 0.294 147 A C -1.170 176.487 177.584 0.121 0.000 1.062 147 A CA -0.672 51.486 52.037 0.202 0.000 0.682 147 A CB 1.464 20.680 19.000 0.361 0.000 1.278 147 A HN 0.415 nan 8.150 nan 0.000 0.410 148 E N -0.380 119.842 120.200 0.038 0.000 2.343 148 E HA 0.779 5.130 4.350 0.001 0.000 0.270 148 E C -0.625 175.967 176.600 -0.013 0.000 0.895 148 E CA -0.797 55.619 56.400 0.027 0.000 0.767 148 E CB 2.526 32.228 29.700 0.003 0.000 1.248 148 E HN 1.540 nan 8.360 nan 0.000 0.440 149 A N 1.768 124.605 122.820 0.029 0.000 2.583 149 A HA 0.470 4.790 4.320 0.001 0.000 0.292 149 A C -1.685 175.936 177.584 0.062 0.000 1.045 149 A CA -0.825 51.227 52.037 0.025 0.000 0.672 149 A CB 1.456 20.484 19.000 0.046 0.000 1.283 149 A HN 0.546 nan 8.150 nan 0.000 0.419 150 E N -0.011 120.227 120.200 0.062 0.000 2.272 150 E HA 0.647 4.998 4.350 0.001 0.000 0.269 150 E C -1.490 175.180 176.600 0.117 0.000 0.877 150 E CA -0.768 55.681 56.400 0.083 0.000 0.755 150 E CB 2.536 32.273 29.700 0.061 0.000 1.192 150 E HN 0.875 nan 8.360 nan 0.000 0.422 151 L N -0.783 120.529 121.223 0.148 0.000 2.518 151 L HA 0.636 4.976 4.340 0.001 0.000 0.257 151 L C -1.177 175.803 176.870 0.184 0.000 0.980 151 L CA -0.900 54.070 54.840 0.217 0.000 0.837 151 L CB 1.756 44.035 42.059 0.366 0.000 1.410 151 L HN 0.342 nan 8.230 nan 0.000 0.410 152 K N 1.467 121.990 120.400 0.205 0.000 2.376 152 K HA 0.941 5.261 4.320 0.001 0.000 0.257 152 K C -1.272 175.426 176.600 0.164 0.000 0.939 152 K CA -0.318 56.068 56.287 0.165 0.000 0.809 152 K CB 1.889 34.470 32.500 0.135 0.000 1.121 152 K HN 1.081 nan 8.250 nan 0.000 0.425 153 A N 4.021 126.914 122.820 0.122 0.000 2.435 153 A HA 0.771 5.091 4.320 0.001 0.000 0.296 153 A C -1.451 176.226 177.584 0.154 0.000 1.147 153 A CA -0.964 51.116 52.037 0.071 0.000 0.775 153 A CB 1.681 20.616 19.000 -0.108 0.000 1.340 153 A HN 0.799 nan 8.150 nan 0.000 0.427 154 M N 1.390 121.086 119.600 0.160 0.000 2.326 154 M HA 0.584 5.064 4.480 0.001 0.000 0.292 154 M C -1.968 174.453 176.300 0.201 0.000 1.081 154 M CA -0.486 54.933 55.300 0.199 0.000 0.919 154 M CB 1.213 33.919 32.600 0.176 0.000 1.634 154 M HN 0.607 nan 8.290 nan 0.000 0.451 155 I N 4.165 124.863 120.570 0.213 0.000 2.371 155 I HA 0.585 4.755 4.170 0.001 0.000 0.290 155 I C -0.018 176.231 176.117 0.219 0.000 1.028 155 I CA -0.349 61.075 61.300 0.208 0.000 1.345 155 I CB 1.333 39.499 38.000 0.277 0.000 1.407 155 I HN 0.804 nan 8.210 nan 0.000 0.501 156 A N 5.690 128.623 122.820 0.189 0.000 2.454 156 A HA 0.550 4.870 4.320 0.001 0.000 0.302 156 A C -0.547 177.105 177.584 0.113 0.000 1.079 156 A CA -0.706 51.438 52.037 0.178 0.000 0.731 156 A CB 1.291 20.442 19.000 0.252 0.000 1.299 156 A HN 0.565 nan 8.150 nan 0.000 0.413 157 E N 1.522 121.778 120.200 0.092 0.000 2.417 157 E HA 0.014 4.364 4.350 0.001 0.000 0.261 157 E C 0.590 177.209 176.600 0.032 0.000 1.000 157 E CA 0.252 56.677 56.400 0.043 0.000 0.919 157 E CB 0.384 30.107 29.700 0.039 0.000 0.955 157 E HN 0.593 nan 8.360 nan 0.000 0.455 158 R N 0.000 120.494 120.500 -0.011 0.000 2.786 158 R HA 0.000 4.340 4.340 0.001 0.000 0.208 158 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 158 R CB 0.000 30.263 30.300 -0.062 0.000 0.687 158 R HN 0.000 nan 8.270 nan 0.000 0.535