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 2gzd_1_B DATA FIRST_RESID 7 DATA SEQUENCE EYDYLFKVVL IGDSGVGKSN LLSRFTRNEF NLESKSTIGV EFATRSIQVD DATA SEQUENCE GKTIKAQIWD TAGLERYRAI TSAYYRGAVG ALLVYDIAKH LTYENVERWL DATA SEQUENCE KELRDHADSN IVIXLVGNKS DLRHLRAVPT DEARAFAEKN GLSFIETSAL DATA SEQUENCE DSTNVEAAFQ TILTEIY 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.632 176.600 0.054 0.000 1.382 7 E CA 0.000 56.384 56.400 -0.026 0.000 0.976 7 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 8 Y N -0.525 119.744 120.300 -0.052 0.000 2.513 8 Y HA 0.549 5.097 4.550 -0.004 0.000 0.340 8 Y C -0.192 175.644 175.900 -0.106 0.000 1.055 8 Y CA -0.869 57.193 58.100 -0.063 0.000 1.020 8 Y CB 1.193 39.624 38.460 -0.048 0.000 1.301 8 Y HN -0.163 nan 8.280 nan 0.000 0.453 9 D N 1.224 121.620 120.400 -0.007 0.000 2.213 9 D HA 0.001 4.639 4.640 -0.003 0.000 0.205 9 D C -0.602 175.381 176.300 -0.530 0.000 0.961 9 D CA 1.601 55.443 54.000 -0.263 0.000 0.853 9 D CB 0.291 40.982 40.800 -0.182 0.000 0.967 9 D HN 0.514 nan 8.370 nan 0.000 0.496 10 Y N -0.378 119.962 120.300 0.066 0.000 2.504 10 Y HA 0.397 4.945 4.550 -0.003 0.000 0.344 10 Y C -0.706 175.178 175.900 -0.026 0.000 1.023 10 Y CA -1.204 56.893 58.100 -0.005 0.000 1.020 10 Y CB 1.921 40.236 38.460 -0.242 0.000 1.282 10 Y HN -0.276 nan 8.280 nan 0.000 0.454 11 L N 3.821 125.191 121.223 0.246 0.000 2.287 11 L HA 0.579 4.917 4.340 -0.003 0.000 0.287 11 L C -1.698 175.367 176.870 0.324 0.000 1.022 11 L CA -0.359 54.565 54.840 0.139 0.000 0.814 11 L CB 0.122 42.283 42.059 0.170 0.000 1.217 11 L HN 0.553 nan 8.230 nan 0.000 0.420 12 F N 4.816 124.843 119.950 0.129 0.000 2.426 12 F HA 0.391 4.916 4.527 -0.003 0.000 0.348 12 F C 0.302 176.160 175.800 0.098 0.000 1.124 12 F CA -1.145 56.923 58.000 0.112 0.000 1.008 12 F CB 1.575 40.641 39.000 0.110 0.000 1.139 12 F HN 0.420 nan 8.300 nan 0.000 0.452 13 K N 3.970 124.527 120.400 0.263 0.000 2.258 13 K HA 0.540 4.858 4.320 -0.003 0.000 0.284 13 K C -1.451 175.231 176.600 0.137 0.000 1.051 13 K CA -0.272 56.129 56.287 0.191 0.000 0.923 13 K CB 1.242 33.787 32.500 0.075 0.000 1.046 13 K HN 0.483 nan 8.250 nan 0.000 0.474 14 V N 5.422 125.452 119.914 0.193 0.000 2.638 14 V HA 0.309 4.427 4.120 -0.003 0.000 0.306 14 V C -0.600 175.573 176.094 0.132 0.000 1.052 14 V CA -0.924 61.459 62.300 0.138 0.000 0.885 14 V CB 1.762 33.699 31.823 0.190 0.000 0.999 14 V HN 0.685 nan 8.190 nan 0.000 0.424 15 V N 3.680 123.603 119.914 0.015 0.000 2.667 15 V HA 0.719 4.837 4.120 -0.003 0.000 0.308 15 V C -0.608 175.525 176.094 0.065 0.000 1.048 15 V CA -0.835 61.431 62.300 -0.057 0.000 0.928 15 V CB 1.797 33.347 31.823 -0.456 0.000 1.004 15 V HN 0.654 nan 8.190 nan 0.000 0.444 16 L N 5.720 127.031 121.223 0.147 0.000 2.264 16 L HA 0.660 4.998 4.340 -0.003 0.000 0.289 16 L C -0.010 176.892 176.870 0.054 0.000 1.044 16 L CA -0.312 54.588 54.840 0.099 0.000 0.807 16 L CB 1.202 43.330 42.059 0.115 0.000 1.192 16 L HN 0.807 nan 8.230 nan 0.000 0.425 17 I N -0.022 120.494 120.570 -0.089 0.000 3.002 17 I HA 1.073 5.241 4.170 -0.003 0.000 0.310 17 I C 0.040 175.745 176.117 -0.687 0.000 1.087 17 I CA -0.749 60.320 61.300 -0.386 0.000 1.017 17 I CB 2.412 40.263 38.000 -0.248 0.000 1.226 17 I HN 0.609 nan 8.210 nan 0.000 0.443 18 G N 1.977 109.859 108.800 -1.529 0.000 2.375 18 G HA2 0.019 3.977 3.960 -0.003 0.000 0.663 18 G HA3 0.019 3.977 3.960 -0.003 0.000 0.663 18 G C -1.449 173.143 174.900 -0.513 0.000 1.391 18 G CA -0.958 43.414 45.100 -1.212 0.000 0.949 18 G HN 0.874 nan 8.290 nan 0.000 0.646 19 D N -0.165 120.308 120.400 0.121 0.000 2.461 19 D HA 0.335 4.973 4.640 -0.003 0.000 0.231 19 D C 1.218 177.601 176.300 0.139 0.000 1.208 19 D CA 1.180 55.374 54.000 0.324 0.000 0.879 19 D CB 0.737 41.721 40.800 0.306 0.000 1.220 19 D HN 0.584 nan 8.370 nan 0.000 0.480 20 S N -0.210 115.582 115.700 0.154 0.000 2.562 20 S HA 0.386 4.854 4.470 -0.003 0.000 0.281 20 S C 1.333 175.979 174.600 0.076 0.000 1.333 20 S CA 0.504 58.758 58.200 0.090 0.000 1.052 20 S CB 0.325 63.578 63.200 0.089 0.000 0.884 20 S HN 0.699 nan 8.310 nan 0.000 0.506 21 G N 2.147 110.977 108.800 0.050 0.000 2.217 21 G HA2 -0.314 3.644 3.960 -0.003 0.000 0.246 21 G HA3 -0.314 3.644 3.960 -0.003 0.000 0.246 21 G C 0.923 175.854 174.900 0.051 0.000 0.990 21 G CA 0.684 45.812 45.100 0.048 0.000 0.627 21 G HN 1.720 nan 8.290 nan 0.000 0.522 22 V N -1.530 118.415 119.914 0.051 0.000 2.759 22 V HA 0.432 4.550 4.120 -0.003 0.000 0.256 22 V C 2.060 178.170 176.094 0.027 0.000 1.080 22 V CA 2.278 64.604 62.300 0.044 0.000 1.101 22 V CB -0.404 31.444 31.823 0.041 0.000 0.698 22 V HN 2.376 nan 8.190 nan 0.000 0.477 23 G N -0.433 108.382 108.800 0.025 0.000 2.159 23 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.170 23 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.170 23 G C 0.597 175.520 174.900 0.038 0.000 1.007 23 G CA 0.277 45.401 45.100 0.041 0.000 0.672 23 G HN 0.458 nan 8.290 nan 0.000 0.507 24 K N 0.560 120.969 120.400 0.015 0.000 2.059 24 K HA -0.142 4.176 4.320 -0.003 0.000 0.212 24 K C 2.486 179.119 176.600 0.055 0.000 1.050 24 K CA 1.966 58.268 56.287 0.026 0.000 0.927 24 K CB -0.259 32.239 32.500 -0.003 0.000 0.714 24 K HN 0.341 nan 8.250 nan 0.000 0.447 25 S N 0.781 116.497 115.700 0.026 0.000 2.461 25 S HA 0.001 4.469 4.470 -0.003 0.000 0.228 25 S C 1.420 176.026 174.600 0.010 0.000 1.005 25 S CA 0.594 58.804 58.200 0.016 0.000 0.942 25 S CB -0.088 63.101 63.200 -0.018 0.000 0.776 25 S HN 0.287 nan 8.310 nan 0.000 0.514 26 N N 1.338 120.045 118.700 0.013 0.000 2.376 26 N HA 0.151 4.889 4.740 -0.003 0.000 0.177 26 N C 1.523 177.132 175.510 0.164 0.000 1.024 26 N CA 0.485 53.564 53.050 0.048 0.000 0.893 26 N CB -0.133 38.365 38.487 0.019 0.000 0.980 26 N HN 0.343 nan 8.380 nan 0.000 0.439 27 L N 0.530 121.855 121.223 0.169 0.000 2.093 27 L HA -0.130 4.208 4.340 -0.003 0.000 0.208 27 L C 2.289 179.333 176.870 0.289 0.000 1.085 27 L CA 0.541 55.530 54.840 0.248 0.000 0.755 27 L CB -0.315 41.877 42.059 0.222 0.000 0.904 27 L HN 0.115 nan 8.230 nan 0.000 0.435 28 L N -0.025 121.320 121.223 0.203 0.000 1.976 28 L HA -0.211 4.127 4.340 -0.003 0.000 0.209 28 L C 2.783 179.691 176.870 0.064 0.000 1.071 28 L CA 2.408 57.328 54.840 0.133 0.000 0.746 28 L CB -0.776 41.341 42.059 0.096 0.000 0.890 28 L HN 0.369 nan 8.230 nan 0.000 0.432 29 S N -1.243 114.484 115.700 0.046 0.000 2.428 29 S HA -0.173 4.295 4.470 -0.003 0.000 0.230 29 S C 2.123 176.742 174.600 0.032 0.000 1.014 29 S CA 0.706 58.910 58.200 0.007 0.000 0.957 29 S CB -0.483 62.709 63.200 -0.014 0.000 0.784 29 S HN 0.414 nan 8.310 nan 0.000 0.499 30 R N 1.425 121.988 120.500 0.105 0.000 2.070 30 R HA 0.033 4.371 4.340 -0.003 0.000 0.232 30 R C 1.834 178.179 176.300 0.074 0.000 1.138 30 R CA 1.664 57.838 56.100 0.123 0.000 0.936 30 R CB -1.559 28.857 30.300 0.193 0.000 0.839 30 R HN 0.440 nan 8.270 nan 0.000 0.429 31 F N 0.910 120.790 119.950 -0.115 0.000 2.069 31 F HA -0.214 4.311 4.527 -0.002 0.000 0.298 31 F C 2.198 177.849 175.800 -0.249 0.000 1.113 31 F CA 2.573 60.397 58.000 -0.293 0.000 1.214 31 F CB -0.974 37.511 39.000 -0.858 0.000 0.978 31 F HN 0.308 nan 8.300 nan 0.000 0.474 32 T N -2.705 111.657 114.554 -0.320 0.000 3.054 32 T HA 0.087 4.435 4.350 -0.003 0.000 0.259 32 T C 1.958 176.495 174.700 -0.272 0.000 1.092 32 T CA 0.709 62.574 62.100 -0.391 0.000 1.121 32 T CB -0.125 68.612 68.868 -0.218 0.000 0.912 32 T HN 0.307 nan 8.240 nan 0.000 0.489 33 R N -0.040 120.354 120.500 -0.177 0.000 2.521 33 R HA 0.268 4.606 4.340 -0.003 0.000 0.289 33 R C 0.062 176.306 176.300 -0.092 0.000 0.936 33 R CA 0.031 56.054 56.100 -0.128 0.000 1.089 33 R CB 0.304 30.548 30.300 -0.094 0.000 1.348 33 R HN 0.261 nan 8.270 nan 0.000 0.536 34 N N 2.054 120.706 118.700 -0.079 0.000 2.740 34 N HA -0.189 4.549 4.740 -0.003 0.000 0.248 34 N C -1.404 174.112 175.510 0.009 0.000 1.062 34 N CA 0.978 54.009 53.050 -0.031 0.000 0.704 34 N CB -0.733 37.726 38.487 -0.047 0.000 0.968 34 N HN 0.396 nan 8.380 nan 0.000 0.547 35 E N -0.362 119.856 120.200 0.029 0.000 2.256 35 E HA 0.578 4.926 4.350 -0.003 0.000 0.267 35 E C -1.143 175.543 176.600 0.143 0.000 0.892 35 E CA -0.793 55.642 56.400 0.058 0.000 0.775 35 E CB 1.393 31.096 29.700 0.006 0.000 1.207 35 E HN 0.190 nan 8.360 nan 0.000 0.420 36 F N 2.401 122.344 119.950 -0.011 0.000 2.563 36 F HA 0.504 5.029 4.527 -0.003 0.000 0.316 36 F C -1.149 174.647 175.800 -0.006 0.000 1.076 36 F CA -0.739 57.260 58.000 -0.003 0.000 0.921 36 F CB 1.582 40.583 39.000 0.002 0.000 1.209 36 F HN 0.269 nan 8.300 nan 0.000 0.462 37 N N 5.395 123.651 118.700 -0.739 0.000 2.504 37 N HA 0.193 4.932 4.740 -0.003 0.000 0.280 37 N C 0.110 175.165 175.510 -0.759 0.000 1.052 37 N CA -0.420 52.328 53.050 -0.504 0.000 0.887 37 N CB 1.633 39.955 38.487 -0.275 0.000 1.323 37 N HN 0.818 nan 8.380 nan 0.000 0.509 38 L N 2.857 123.857 121.223 -0.371 0.000 2.131 38 L HA 0.046 4.384 4.340 -0.003 0.000 0.210 38 L C 1.302 178.111 176.870 -0.101 0.000 1.092 38 L CA 1.747 56.525 54.840 -0.104 0.000 0.759 38 L CB 0.111 42.263 42.059 0.155 0.000 0.903 38 L HN 0.577 nan 8.230 nan 0.000 0.435 39 E N -0.382 119.756 120.200 -0.103 0.000 2.437 39 E HA 0.082 4.430 4.350 -0.003 0.000 0.189 39 E C 0.694 177.243 176.600 -0.085 0.000 1.054 39 E CA 0.357 56.717 56.400 -0.067 0.000 0.874 39 E CB -0.268 29.406 29.700 -0.044 0.000 1.011 39 E HN 0.553 nan 8.360 nan 0.000 0.474 40 S N 1.614 117.234 115.700 -0.133 0.000 2.549 40 S HA 0.111 4.579 4.470 -0.003 0.000 0.286 40 S C 0.368 174.926 174.600 -0.071 0.000 1.314 40 S CA -0.395 57.736 58.200 -0.117 0.000 1.062 40 S CB 1.180 64.281 63.200 -0.165 0.000 0.865 40 S HN -0.124 nan 8.310 nan 0.000 0.498 41 K N 2.067 122.436 120.400 -0.052 0.000 2.106 41 K HA 0.370 4.688 4.320 -0.003 0.000 0.246 41 K C 0.479 177.065 176.600 -0.024 0.000 0.987 41 K CA -0.710 55.559 56.287 -0.031 0.000 0.904 41 K CB 1.216 33.701 32.500 -0.025 0.000 1.071 41 K HN 0.728 nan 8.250 nan 0.000 0.453 42 S N 0.709 116.402 115.700 -0.011 0.000 2.571 42 S HA -0.050 4.418 4.470 -0.003 0.000 0.298 42 S C -0.299 174.296 174.600 -0.008 0.000 1.280 42 S CA 0.199 58.397 58.200 -0.004 0.000 1.052 42 S CB -0.022 63.182 63.200 0.006 0.000 0.799 42 S HN 0.392 nan 8.310 nan 0.000 0.501 43 T N 6.309 120.859 114.554 -0.006 0.000 2.779 43 T HA 0.266 4.614 4.350 -0.003 0.000 0.296 43 T C 0.226 174.924 174.700 -0.004 0.000 0.938 43 T CA -0.008 62.089 62.100 -0.006 0.000 1.119 43 T CB -0.226 68.642 68.868 0.001 0.000 0.891 43 T HN 0.491 nan 8.240 nan 0.000 0.526 44 I N 3.982 124.550 120.570 -0.004 0.000 2.337 44 I HA 0.472 4.640 4.170 -0.003 0.000 0.291 44 I C 1.256 177.376 176.117 0.006 0.000 1.046 44 I CA 0.332 61.632 61.300 -0.001 0.000 1.324 44 I CB 0.075 38.074 38.000 -0.003 0.000 1.409 44 I HN 0.925 nan 8.210 nan 0.000 0.494 45 G N 4.823 113.627 108.800 0.006 0.000 2.527 45 G HA2 -0.129 3.829 3.960 -0.003 0.000 0.227 45 G HA3 -0.129 3.829 3.960 -0.003 0.000 0.227 45 G C -0.853 174.075 174.900 0.048 0.000 1.291 45 G CA -0.608 44.506 45.100 0.024 0.000 0.904 45 G HN 0.557 nan 8.290 nan 0.000 0.577 46 V N 1.513 121.491 119.914 0.107 0.000 2.638 46 V HA 0.735 4.853 4.120 -0.003 0.000 0.306 46 V C 0.076 176.299 176.094 0.214 0.000 1.052 46 V CA 0.204 62.636 62.300 0.221 0.000 0.885 46 V CB 1.372 33.400 31.823 0.343 0.000 0.999 46 V HN 1.253 nan 8.190 nan 0.000 0.424 47 E N 4.259 124.574 120.200 0.192 0.000 2.450 47 E HA 0.883 5.231 4.350 -0.003 0.000 0.272 47 E C -1.390 175.189 176.600 -0.035 0.000 0.967 47 E CA -0.901 55.519 56.400 0.033 0.000 0.818 47 E CB 3.009 32.673 29.700 -0.060 0.000 1.401 47 E HN 0.544 nan 8.360 nan 0.000 0.450 48 F N -1.479 118.204 119.950 -0.445 0.000 2.711 48 F HA 0.912 5.437 4.527 -0.003 0.000 0.313 48 F C -1.768 173.807 175.800 -0.375 0.000 1.141 48 F CA -0.902 56.743 58.000 -0.592 0.000 0.941 48 F CB 1.431 39.593 39.000 -1.397 0.000 1.349 48 F HN 0.777 nan 8.300 nan 0.000 0.464 49 A N 0.718 123.431 122.820 -0.178 0.000 2.606 49 A HA 0.847 5.165 4.320 -0.003 0.000 0.293 49 A C -0.945 176.622 177.584 -0.028 0.000 1.082 49 A CA -0.246 51.679 52.037 -0.187 0.000 0.685 49 A CB 1.399 20.305 19.000 -0.157 0.000 1.284 49 A HN 1.474 nan 8.150 nan 0.000 0.408 50 T N -0.842 113.676 114.554 -0.061 0.000 2.916 50 T HA 0.879 5.227 4.350 -0.003 0.000 0.292 50 T C -0.483 174.152 174.700 -0.109 0.000 1.055 50 T CA -0.789 61.294 62.100 -0.028 0.000 1.009 50 T CB 1.894 70.740 68.868 -0.037 0.000 1.118 50 T HN 0.889 nan 8.240 nan 0.000 0.497 51 R N 0.346 120.789 120.500 -0.096 0.000 2.643 51 R HA 0.577 4.915 4.340 -0.003 0.000 0.269 51 R C -1.315 174.918 176.300 -0.112 0.000 1.037 51 R CA -0.570 55.408 56.100 -0.202 0.000 0.894 51 R CB 2.388 32.375 30.300 -0.523 0.000 1.238 51 R HN 0.796 nan 8.270 nan 0.000 0.459 52 S N 3.242 118.868 115.700 -0.123 0.000 2.541 52 S HA 0.602 5.070 4.470 -0.003 0.000 0.283 52 S C -0.219 174.360 174.600 -0.034 0.000 1.196 52 S CA -0.683 57.475 58.200 -0.068 0.000 1.062 52 S CB 0.876 64.043 63.200 -0.054 0.000 1.009 52 S HN 0.469 nan 8.310 nan 0.000 0.502 53 I N -0.500 120.076 120.570 0.011 0.000 3.174 53 I HA 0.594 4.762 4.170 -0.003 0.000 0.313 53 I C -1.265 174.855 176.117 0.006 0.000 1.155 53 I CA -1.154 60.166 61.300 0.035 0.000 0.977 53 I CB 1.627 39.703 38.000 0.128 0.000 1.248 53 I HN 0.226 nan 8.210 nan 0.000 0.453 54 Q N 2.553 122.354 119.800 0.001 0.000 2.278 54 Q HA 0.567 4.905 4.340 -0.003 0.000 0.257 54 Q C -1.095 174.874 176.000 -0.052 0.000 0.928 54 Q CA -0.615 55.170 55.803 -0.030 0.000 0.932 54 Q CB 2.417 31.143 28.738 -0.021 0.000 1.221 54 Q HN 0.574 nan 8.270 nan 0.000 0.434 55 V N 3.212 123.044 119.914 -0.137 0.000 2.443 55 V HA 0.202 4.320 4.120 -0.003 0.000 0.293 55 V C 0.207 176.103 176.094 -0.330 0.000 1.021 55 V CA -0.485 61.686 62.300 -0.214 0.000 0.848 55 V CB 1.511 33.175 31.823 -0.266 0.000 0.998 55 V HN 0.871 nan 8.190 nan 0.000 0.424 56 D N 4.358 124.656 120.400 -0.169 0.000 3.775 56 D HA -0.204 4.434 4.640 -0.003 0.000 0.161 56 D C 1.680 177.937 176.300 -0.072 0.000 1.031 56 D CA 2.082 56.023 54.000 -0.098 0.000 1.081 56 D CB -1.105 39.630 40.800 -0.109 0.000 0.557 56 D HN 0.763 nan 8.370 nan 0.000 0.607 57 G N -0.182 108.594 108.800 -0.040 0.000 2.623 57 G HA2 0.026 3.984 3.960 -0.003 0.000 0.214 57 G HA3 0.026 3.984 3.960 -0.003 0.000 0.214 57 G C 0.369 175.252 174.900 -0.029 0.000 1.138 57 G CA 0.598 45.691 45.100 -0.013 0.000 0.794 57 G HN 0.262 nan 8.290 nan 0.000 0.535 58 K N 0.876 121.230 120.400 -0.076 0.000 2.144 58 K HA 0.299 4.617 4.320 -0.003 0.000 0.270 58 K C -0.257 176.318 176.600 -0.041 0.000 1.005 58 K CA -0.257 56.010 56.287 -0.033 0.000 0.932 58 K CB 1.501 34.007 32.500 0.010 0.000 1.021 58 K HN 0.070 nan 8.250 nan 0.000 0.462 59 T N 1.325 115.887 114.554 0.014 0.000 2.767 59 T HA 0.523 4.871 4.350 -0.003 0.000 0.288 59 T C -0.163 174.564 174.700 0.045 0.000 0.963 59 T CA -0.657 61.455 62.100 0.020 0.000 1.019 59 T CB -0.023 68.862 68.868 0.030 0.000 0.923 59 T HN 0.379 nan 8.240 nan 0.000 0.468 60 I N 4.268 124.825 120.570 -0.021 0.000 2.410 60 I HA 0.385 4.553 4.170 -0.003 0.000 0.286 60 I C -0.058 175.991 176.117 -0.113 0.000 1.009 60 I CA -0.802 60.429 61.300 -0.115 0.000 1.111 60 I CB 1.909 39.753 38.000 -0.260 0.000 1.262 60 I HN 0.573 nan 8.210 nan 0.000 0.443 61 K N 5.611 125.899 120.400 -0.187 0.000 2.316 61 K HA 0.623 4.941 4.320 -0.003 0.000 0.289 61 K C -0.312 176.221 176.600 -0.111 0.000 1.070 61 K CA -0.298 55.827 56.287 -0.271 0.000 0.928 61 K CB 0.871 32.917 32.500 -0.757 0.000 1.039 61 K HN 0.664 nan 8.250 nan 0.000 0.480 62 A N 4.665 127.495 122.820 0.017 0.000 2.276 62 A HA 0.155 4.473 4.320 -0.003 0.000 0.300 62 A C -0.641 177.009 177.584 0.111 0.000 1.235 62 A CA -0.428 51.696 52.037 0.145 0.000 0.867 62 A CB 0.489 19.647 19.000 0.262 0.000 1.137 62 A HN 0.794 nan 8.150 nan 0.000 0.527 63 Q N 3.266 123.147 119.800 0.137 0.000 2.398 63 Q HA 0.422 4.760 4.340 -0.003 0.000 0.251 63 Q C -1.209 174.896 176.000 0.175 0.000 0.999 63 Q CA -0.457 55.414 55.803 0.113 0.000 0.874 63 Q CB 0.534 29.313 28.738 0.068 0.000 1.215 63 Q HN 0.664 nan 8.270 nan 0.000 0.470 64 I N 3.985 124.628 120.570 0.122 0.000 2.330 64 I HA 0.281 4.449 4.170 -0.003 0.000 0.289 64 I C -0.650 175.529 176.117 0.103 0.000 1.001 64 I CA -0.537 60.872 61.300 0.182 0.000 1.193 64 I CB 0.100 38.213 38.000 0.189 0.000 1.345 64 I HN 0.580 nan 8.210 nan 0.000 0.461 65 W N 4.754 126.093 121.300 0.064 0.000 2.438 65 W HA 0.465 5.124 4.660 -0.003 0.000 0.324 65 W C 0.142 176.754 176.519 0.156 0.000 1.119 65 W CA 0.028 57.417 57.345 0.073 0.000 1.221 65 W CB 0.948 30.288 29.460 -0.201 0.000 1.253 65 W HN 0.393 nan 8.180 nan 0.000 0.555 66 D N 0.838 121.497 120.400 0.431 0.000 2.819 66 D HA 0.583 5.221 4.640 -0.003 0.000 0.232 66 D C -1.168 175.314 176.300 0.303 0.000 1.160 66 D CA -0.286 53.915 54.000 0.335 0.000 0.858 66 D CB 2.183 43.086 40.800 0.172 0.000 1.610 66 D HN 0.189 nan 8.370 nan 0.000 0.481 67 T N 0.723 115.356 114.554 0.131 0.000 2.821 67 T HA 0.704 5.053 4.350 -0.003 0.000 0.306 67 T C -0.950 173.710 174.700 -0.068 0.000 1.313 67 T CA -0.204 61.875 62.100 -0.034 0.000 1.012 67 T CB 0.991 69.686 68.868 -0.287 0.000 1.298 67 T HN 0.543 nan 8.240 nan 0.000 0.502 68 A N 1.099 123.887 122.820 -0.053 0.000 2.492 68 A HA 0.639 4.957 4.320 -0.003 0.000 0.236 68 A C 1.203 178.781 177.584 -0.010 0.000 1.078 68 A CA 0.983 53.006 52.037 -0.024 0.000 0.773 68 A CB -1.068 17.929 19.000 -0.006 0.000 1.023 68 A HN 2.161 nan 8.150 nan 0.000 0.504 69 G N -1.141 107.688 108.800 0.048 0.000 2.472 69 G HA2 0.110 4.069 3.960 -0.003 0.000 0.205 69 G HA3 0.110 4.069 3.960 -0.003 0.000 0.205 69 G C -0.534 174.538 174.900 0.287 0.000 1.270 69 G CA -0.124 45.047 45.100 0.118 0.000 0.974 69 G HN 1.334 nan 8.290 nan 0.000 0.542 70 L N 0.598 121.977 121.223 0.260 0.000 3.047 70 L HA 0.515 4.853 4.340 -0.003 0.000 0.242 70 L C 0.712 177.665 176.870 0.137 0.000 1.315 70 L CA 0.084 55.101 54.840 0.295 0.000 1.042 70 L CB 0.607 42.743 42.059 0.128 0.000 1.420 70 L HN 0.726 nan 8.230 nan 0.000 0.517 71 E N 2.164 122.506 120.200 0.236 0.000 1.435 71 E HA -0.257 4.091 4.350 -0.003 0.000 0.170 71 E C 0.206 176.816 176.600 0.017 0.000 1.045 71 E CA 0.277 56.766 56.400 0.148 0.000 0.473 71 E CB -0.283 29.642 29.700 0.375 0.000 1.041 71 E HN 0.432 nan 8.360 nan 0.000 0.256 72 R N 1.409 121.919 120.500 0.017 0.000 2.619 72 R HA -0.128 4.210 4.340 -0.003 0.000 0.268 72 R C -0.021 176.323 176.300 0.073 0.000 0.990 72 R CA -0.263 55.864 56.100 0.045 0.000 1.092 72 R CB 0.209 30.532 30.300 0.040 0.000 0.935 72 R HN 0.314 nan 8.270 nan 0.000 0.415 73 Y N 3.060 123.367 120.300 0.012 0.000 2.857 73 Y HA -0.128 4.420 4.550 -0.003 0.000 0.373 73 Y C -0.126 175.771 175.900 -0.004 0.000 1.346 73 Y CA 0.816 58.920 58.100 0.006 0.000 1.736 73 Y CB 0.175 38.656 38.460 0.035 0.000 1.236 73 Y HN 0.522 nan 8.280 nan 0.000 0.507 74 R N 3.806 123.975 120.500 -0.553 0.000 2.720 74 R HA 0.571 4.909 4.340 -0.003 0.000 0.272 74 R C 1.125 177.040 176.300 -0.643 0.000 0.991 74 R CA -0.084 55.768 56.100 -0.414 0.000 1.010 74 R CB 1.158 31.312 30.300 -0.244 0.000 1.141 74 R HN 0.717 nan 8.270 nan 0.000 0.494 75 A N 1.751 124.378 122.820 -0.320 0.000 2.032 75 A HA -0.180 4.138 4.320 -0.003 0.000 0.221 75 A C 1.784 179.245 177.584 -0.205 0.000 1.165 75 A CA 1.456 53.366 52.037 -0.213 0.000 0.645 75 A CB -0.431 18.526 19.000 -0.071 0.000 0.807 75 A HN 0.577 nan 8.150 nan 0.000 0.453 76 I N 0.217 120.664 120.570 -0.205 0.000 2.286 76 I HA -0.176 3.992 4.170 -0.003 0.000 0.248 76 I C 2.857 178.879 176.117 -0.158 0.000 1.115 76 I CA 2.043 63.257 61.300 -0.144 0.000 1.392 76 I CB -0.915 37.005 38.000 -0.133 0.000 1.065 76 I HN 0.554 nan 8.210 nan 0.000 0.418 77 T N -2.305 112.079 114.554 -0.282 0.000 2.746 77 T HA -0.200 4.148 4.350 -0.003 0.000 0.267 77 T C 2.258 176.941 174.700 -0.028 0.000 1.039 77 T CA 2.043 64.020 62.100 -0.205 0.000 1.142 77 T CB -0.631 68.046 68.868 -0.319 0.000 0.866 77 T HN 0.297 nan 8.240 nan 0.000 0.444 78 S N 0.946 116.608 115.700 -0.062 0.000 2.382 78 S HA 0.073 4.541 4.470 -0.003 0.000 0.228 78 S C 2.415 177.052 174.600 0.062 0.000 1.027 78 S CA 1.382 59.632 58.200 0.083 0.000 0.991 78 S CB -0.945 62.330 63.200 0.126 0.000 0.823 78 S HN 0.792 nan 8.310 nan 0.000 0.469 79 A N -0.499 122.315 122.820 -0.011 0.000 2.067 79 A HA 0.104 4.422 4.320 -0.003 0.000 0.217 79 A C 1.917 179.387 177.584 -0.190 0.000 1.156 79 A CA 1.033 53.023 52.037 -0.078 0.000 0.683 79 A CB -0.927 18.030 19.000 -0.071 0.000 0.808 79 A HN 0.729 nan 8.150 nan 0.000 0.455 80 Y N -0.843 119.278 120.300 -0.299 0.000 2.200 80 Y HA -0.224 4.324 4.550 -0.003 0.000 0.290 80 Y C 1.867 177.464 175.900 -0.506 0.000 1.137 80 Y CA 1.998 59.818 58.100 -0.467 0.000 1.163 80 Y CB -0.250 37.941 38.460 -0.448 0.000 0.988 80 Y HN 0.389 nan 8.280 nan 0.000 0.518 81 Y N -0.159 120.072 120.300 -0.115 0.000 2.517 81 Y HA 0.131 4.679 4.550 -0.003 0.000 0.281 81 Y C 1.220 177.022 175.900 -0.163 0.000 1.125 81 Y CA 0.291 58.315 58.100 -0.128 0.000 1.283 81 Y CB -0.324 38.169 38.460 0.054 0.000 1.042 81 Y HN -0.185 nan 8.280 nan 0.000 0.547 82 R N 0.614 121.097 120.500 -0.029 0.000 2.480 82 R HA 0.154 4.492 4.340 -0.003 0.000 0.303 82 R C 1.183 177.407 176.300 -0.126 0.000 0.985 82 R CA 1.185 57.253 56.100 -0.052 0.000 1.051 82 R CB -0.344 29.920 30.300 -0.060 0.000 0.935 82 R HN 0.599 nan 8.270 nan 0.000 0.410 83 G N 2.317 111.077 108.800 -0.066 0.000 2.205 83 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.261 83 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.261 83 G C 0.185 175.039 174.900 -0.076 0.000 0.980 83 G CA 0.111 45.171 45.100 -0.066 0.000 0.632 83 G HN 0.943 nan 8.290 nan 0.000 0.533 84 A N 0.362 123.118 122.820 -0.107 0.000 2.545 84 A HA 0.544 4.862 4.320 -0.003 0.000 0.253 84 A C 1.687 179.247 177.584 -0.041 0.000 1.074 84 A CA 0.998 52.986 52.037 -0.082 0.000 0.760 84 A CB 0.432 19.380 19.000 -0.087 0.000 1.005 84 A HN 1.678 nan 8.150 nan 0.000 0.506 85 V N 1.304 121.185 119.914 -0.054 0.000 3.590 85 V HA 0.510 4.628 4.120 -0.003 0.000 0.265 85 V C 0.850 176.883 176.094 -0.103 0.000 1.239 85 V CA 0.715 62.947 62.300 -0.113 0.000 1.117 85 V CB -0.784 30.895 31.823 -0.239 0.000 0.818 85 V HN 1.111 nan 8.190 nan 0.000 0.451 86 G N -0.772 108.002 108.800 -0.043 0.000 2.672 86 G HA2 0.793 4.751 3.960 -0.003 0.000 0.292 86 G HA3 0.793 4.751 3.960 -0.003 0.000 0.292 86 G C -1.378 173.532 174.900 0.016 0.000 1.375 86 G CA -0.367 44.721 45.100 -0.020 0.000 0.890 86 G HN 0.923 nan 8.290 nan 0.000 0.476 87 A N 0.705 123.538 122.820 0.021 0.000 2.408 87 A HA 0.676 4.994 4.320 -0.003 0.000 0.295 87 A C -0.887 176.700 177.584 0.005 0.000 1.040 87 A CA -0.481 51.585 52.037 0.048 0.000 0.707 87 A CB 1.137 20.208 19.000 0.118 0.000 1.235 87 A HN 0.644 nan 8.150 nan 0.000 0.418 88 L N 3.494 124.699 121.223 -0.029 0.000 2.282 88 L HA 0.258 4.596 4.340 -0.003 0.000 0.287 88 L C -0.482 176.356 176.870 -0.055 0.000 1.075 88 L CA -0.783 54.001 54.840 -0.094 0.000 0.839 88 L CB 1.161 43.104 42.059 -0.193 0.000 1.219 88 L HN 0.660 nan 8.230 nan 0.000 0.434 89 L N 6.640 127.858 121.223 -0.008 0.000 2.312 89 L HA 0.343 4.681 4.340 -0.003 0.000 0.287 89 L C -0.279 176.606 176.870 0.024 0.000 1.091 89 L CA -0.006 54.841 54.840 0.012 0.000 0.846 89 L CB 0.891 43.021 42.059 0.118 0.000 1.219 89 L HN 0.143 nan 8.230 nan 0.000 0.439 90 V N 7.080 126.956 119.914 -0.064 0.000 2.539 90 V HA 0.503 4.621 4.120 -0.003 0.000 0.292 90 V C -0.228 175.896 176.094 0.050 0.000 1.045 90 V CA -0.496 61.762 62.300 -0.070 0.000 0.945 90 V CB 1.037 32.791 31.823 -0.114 0.000 0.993 90 V HN 0.764 nan 8.190 nan 0.000 0.464 91 Y N 0.653 120.973 120.300 0.032 0.000 2.638 91 Y HA 0.766 5.314 4.550 -0.003 0.000 0.339 91 Y C -0.836 175.099 175.900 0.058 0.000 1.084 91 Y CA -1.640 56.502 58.100 0.070 0.000 1.068 91 Y CB 1.440 39.988 38.460 0.147 0.000 1.294 91 Y HN 0.500 nan 8.280 nan 0.000 0.480 92 D N 1.503 122.029 120.400 0.209 0.000 2.280 92 D HA 0.188 4.826 4.640 -0.003 0.000 0.236 92 D C 0.610 177.055 176.300 0.243 0.000 1.082 92 D CA -0.475 53.598 54.000 0.120 0.000 0.834 92 D CB 1.530 42.407 40.800 0.128 0.000 1.100 92 D HN 0.714 nan 8.370 nan 0.000 0.486 93 I N 2.109 122.754 120.570 0.125 0.000 2.761 93 I HA 0.118 4.286 4.170 -0.003 0.000 0.261 93 I C 1.595 177.801 176.117 0.148 0.000 1.198 93 I CA 0.735 62.148 61.300 0.188 0.000 1.482 93 I CB -0.319 37.739 38.000 0.097 0.000 1.100 93 I HN 0.288 nan 8.210 nan 0.000 0.445 94 A N 0.321 123.212 122.820 0.119 0.000 2.302 94 A HA 0.260 4.578 4.320 -0.003 0.000 0.219 94 A C 0.749 178.405 177.584 0.121 0.000 1.243 94 A CA 0.061 52.161 52.037 0.106 0.000 0.856 94 A CB -0.328 18.723 19.000 0.085 0.000 0.893 94 A HN 0.275 nan 8.150 nan 0.000 0.491 95 K N -0.265 120.226 120.400 0.152 0.000 2.690 95 K HA 0.153 4.471 4.320 -0.003 0.000 0.243 95 K C -0.229 176.477 176.600 0.177 0.000 0.982 95 K CA -0.492 55.889 56.287 0.157 0.000 0.955 95 K CB 0.499 33.087 32.500 0.146 0.000 1.185 95 K HN 0.441 nan 8.250 nan 0.000 0.467 96 H N 2.122 121.254 119.070 0.102 0.000 2.387 96 H HA -0.095 4.459 4.556 -0.003 0.000 0.299 96 H C 1.543 176.938 175.328 0.111 0.000 1.090 96 H CA 1.530 57.642 56.048 0.107 0.000 1.332 96 H CB 0.677 30.483 29.762 0.073 0.000 1.386 96 H HN 0.398 nan 8.280 nan 0.000 0.516 97 L N 1.300 122.599 121.223 0.127 0.000 2.083 97 L HA -0.158 4.180 4.340 -0.003 0.000 0.209 97 L C 2.738 179.637 176.870 0.048 0.000 1.083 97 L CA 2.375 57.260 54.840 0.074 0.000 0.752 97 L CB -1.057 41.056 42.059 0.090 0.000 0.899 97 L HN 0.411 nan 8.230 nan 0.000 0.433 98 T N -3.709 110.909 114.554 0.107 0.000 2.881 98 T HA -0.266 4.082 4.350 -0.003 0.000 0.270 98 T C 1.873 176.655 174.700 0.137 0.000 1.068 98 T CA 1.535 63.739 62.100 0.173 0.000 1.131 98 T CB -0.896 68.109 68.868 0.228 0.000 0.871 98 T HN 0.470 nan 8.240 nan 0.000 0.479 99 Y N 1.846 122.031 120.300 -0.191 0.000 2.243 99 Y HA 0.186 4.734 4.550 -0.003 0.000 0.293 99 Y C 2.319 177.939 175.900 -0.465 0.000 1.124 99 Y CA 0.972 58.746 58.100 -0.543 0.000 1.159 99 Y CB -0.311 37.647 38.460 -0.836 0.000 1.008 99 Y HN 0.252 nan 8.280 nan 0.000 0.527 100 E N 0.113 120.014 120.200 -0.497 0.000 2.070 100 E HA -0.255 4.093 4.350 -0.003 0.000 0.197 100 E C 1.532 177.960 176.600 -0.287 0.000 1.004 100 E CA 1.452 57.610 56.400 -0.403 0.000 0.805 100 E CB -0.219 29.385 29.700 -0.160 0.000 0.744 100 E HN 0.472 nan 8.360 nan 0.000 0.451 101 N N 0.381 118.999 118.700 -0.138 0.000 2.609 101 N HA -0.080 4.658 4.740 -0.003 0.000 0.190 101 N C 1.530 177.061 175.510 0.036 0.000 1.157 101 N CA 0.242 53.258 53.050 -0.057 0.000 0.918 101 N CB 0.091 38.599 38.487 0.035 0.000 0.978 101 N HN 0.019 nan 8.380 nan 0.000 0.448 102 V N 1.317 121.216 119.914 -0.025 0.000 2.332 102 V HA -0.252 3.866 4.120 -0.003 0.000 0.248 102 V C 1.993 178.170 176.094 0.138 0.000 1.055 102 V CA 1.636 64.002 62.300 0.109 0.000 1.038 102 V CB -0.380 31.362 31.823 -0.135 0.000 0.651 102 V HN 0.319 nan 8.190 nan 0.000 0.450 103 E N -0.303 119.897 120.200 -0.000 0.000 2.118 103 E HA -0.222 4.126 4.350 -0.003 0.000 0.195 103 E C 2.433 179.044 176.600 0.017 0.000 0.992 103 E CA 1.224 57.661 56.400 0.062 0.000 0.804 103 E CB -0.163 29.545 29.700 0.014 0.000 0.741 103 E HN 0.593 nan 8.360 nan 0.000 0.458 104 R N -0.208 120.243 120.500 -0.081 0.000 2.066 104 R HA -0.134 4.204 4.340 -0.003 0.000 0.232 104 R C 2.082 178.283 176.300 -0.165 0.000 1.131 104 R CA 1.480 57.462 56.100 -0.197 0.000 0.955 104 R CB -0.565 29.497 30.300 -0.398 0.000 0.851 104 R HN 0.299 nan 8.270 nan 0.000 0.432 105 W N 1.574 122.911 121.300 0.063 0.000 2.338 105 W HA -0.104 4.555 4.660 -0.003 0.000 0.304 105 W C 2.200 178.775 176.519 0.093 0.000 1.212 105 W CA 0.414 57.820 57.345 0.102 0.000 1.264 105 W CB -0.362 29.168 29.460 0.117 0.000 1.142 105 W HN -0.002 nan 8.180 nan 0.000 0.512 106 L N 0.349 121.749 121.223 0.295 0.000 2.046 106 L HA -0.241 4.098 4.340 -0.003 0.000 0.208 106 L C 2.620 179.544 176.870 0.091 0.000 1.077 106 L CA 1.323 56.271 54.840 0.181 0.000 0.747 106 L CB -0.741 41.410 42.059 0.154 0.000 0.896 106 L HN -0.022 nan 8.230 nan 0.000 0.432 107 K N 0.057 120.490 120.400 0.055 0.000 2.097 107 K HA -0.197 4.122 4.320 -0.003 0.000 0.206 107 K C 1.906 178.490 176.600 -0.027 0.000 1.049 107 K CA 1.257 57.540 56.287 -0.008 0.000 0.933 107 K CB 0.033 32.513 32.500 -0.033 0.000 0.717 107 K HN 0.347 nan 8.250 nan 0.000 0.442 108 E N 0.431 120.657 120.200 0.043 0.000 2.171 108 E HA -0.211 4.137 4.350 -0.003 0.000 0.197 108 E C 1.965 178.511 176.600 -0.090 0.000 0.997 108 E CA 1.123 57.581 56.400 0.096 0.000 0.810 108 E CB -0.061 29.832 29.700 0.323 0.000 0.738 108 E HN 0.334 nan 8.360 nan 0.000 0.467 109 L N -0.178 120.997 121.223 -0.080 0.000 2.307 109 L HA -0.008 4.330 4.340 -0.003 0.000 0.211 109 L C 2.496 179.274 176.870 -0.154 0.000 1.099 109 L CA 0.373 55.101 54.840 -0.187 0.000 0.816 109 L CB -0.147 41.895 42.059 -0.029 0.000 0.952 109 L HN -0.053 nan 8.230 nan 0.000 0.455 110 R N 0.335 120.768 120.500 -0.112 0.000 2.070 110 R HA -0.144 4.194 4.340 -0.003 0.000 0.233 110 R C 1.822 178.012 176.300 -0.183 0.000 1.137 110 R CA 1.727 57.758 56.100 -0.115 0.000 0.945 110 R CB -0.315 29.932 30.300 -0.088 0.000 0.845 110 R HN 0.339 nan 8.270 nan 0.000 0.430 111 D N -0.848 119.384 120.400 -0.279 0.000 2.144 111 D HA -0.121 4.517 4.640 -0.003 0.000 0.199 111 D C 1.343 177.306 176.300 -0.561 0.000 0.984 111 D CA 1.561 55.265 54.000 -0.494 0.000 0.834 111 D CB -0.023 40.324 40.800 -0.756 0.000 0.955 111 D HN 0.507 nan 8.370 nan 0.000 0.465 112 H N -1.139 117.815 119.070 -0.194 0.000 3.205 112 H HA 0.476 5.030 4.556 -0.003 0.000 0.252 112 H C 0.430 175.626 175.328 -0.219 0.000 1.015 112 H CA 0.166 56.088 56.048 -0.209 0.000 1.192 112 H CB 0.879 30.476 29.762 -0.276 0.000 1.474 112 H HN 0.008 nan 8.280 nan 0.000 0.484 113 A N 0.825 123.525 122.820 -0.199 0.000 2.269 113 A HA 0.270 4.589 4.320 -0.003 0.000 0.319 113 A C -0.771 176.790 177.584 -0.039 0.000 1.110 113 A CA -0.573 51.419 52.037 -0.076 0.000 0.847 113 A CB 0.441 19.395 19.000 -0.078 0.000 1.161 113 A HN 0.345 nan 8.150 nan 0.000 0.497 114 D N 0.284 120.677 120.400 -0.011 0.000 2.417 114 D HA 0.163 4.801 4.640 -0.003 0.000 0.250 114 D C 1.506 177.786 176.300 -0.032 0.000 1.166 114 D CA 0.748 54.736 54.000 -0.021 0.000 0.881 114 D CB 0.695 41.484 40.800 -0.019 0.000 1.164 114 D HN 0.527 nan 8.370 nan 0.000 0.467 115 S N 2.796 118.473 115.700 -0.037 0.000 2.484 115 S HA -0.291 4.177 4.470 -0.003 0.000 0.250 115 S C 1.350 175.928 174.600 -0.037 0.000 0.995 115 S CA 1.168 59.344 58.200 -0.040 0.000 0.967 115 S CB -0.420 62.756 63.200 -0.039 0.000 0.752 115 S HN 0.713 nan 8.310 nan 0.000 0.517 116 N N 0.068 118.745 118.700 -0.038 0.000 2.336 116 N HA 0.285 5.023 4.740 -0.003 0.000 0.189 116 N C 0.239 175.719 175.510 -0.050 0.000 1.113 116 N CA -0.228 52.795 53.050 -0.045 0.000 0.858 116 N CB 0.068 38.525 38.487 -0.050 0.000 0.970 116 N HN 0.499 nan 8.380 nan 0.000 0.471 117 I N 2.060 122.607 120.570 -0.039 0.000 2.710 117 I HA -0.054 4.114 4.170 -0.003 0.000 0.286 117 I C -0.247 175.849 176.117 -0.034 0.000 1.181 117 I CA -0.183 61.096 61.300 -0.036 0.000 1.430 117 I CB 0.804 38.800 38.000 -0.006 0.000 1.367 117 I HN -0.260 nan 8.210 nan 0.000 0.577 118 V N 8.800 128.685 119.914 -0.048 0.000 2.455 118 V HA 0.225 4.343 4.120 -0.003 0.000 0.273 118 V C 0.494 176.580 176.094 -0.014 0.000 1.045 118 V CA 0.092 62.369 62.300 -0.038 0.000 0.976 118 V CB 0.695 32.482 31.823 -0.059 0.000 0.993 118 V HN 0.506 nan 8.190 nan 0.000 0.475 122 V N 3.613 123.514 119.914 -0.021 0.000 2.482 122 V HA 0.741 4.859 4.120 -0.003 0.000 0.295 122 V C 0.499 176.290 176.094 -0.506 0.000 1.026 122 V CA -0.152 61.973 62.300 -0.292 0.000 0.856 122 V CB 1.873 33.532 31.823 -0.275 0.000 1.001 122 V HN 0.912 nan 8.190 nan 0.000 0.424 123 G N 2.992 111.396 108.800 -0.660 0.000 2.356 123 G HA2 0.393 4.351 3.960 -0.003 0.000 0.300 123 G HA3 0.393 4.351 3.960 -0.003 0.000 0.300 123 G C -0.355 174.242 174.900 -0.505 0.000 1.107 123 G CA -0.210 44.322 45.100 -0.946 0.000 0.960 123 G HN 0.615 nan 8.290 nan 0.000 0.418 124 N N 1.169 119.613 118.700 -0.426 0.000 2.482 124 N HA 0.343 5.082 4.740 -0.003 0.000 0.279 124 N C 0.407 175.851 175.510 -0.111 0.000 1.182 124 N CA -0.585 52.342 53.050 -0.205 0.000 0.969 124 N CB 0.593 39.000 38.487 -0.133 0.000 1.201 124 N HN 0.526 nan 8.380 nan 0.000 0.523 125 K N -0.536 119.833 120.400 -0.052 0.000 3.200 125 K HA -0.147 4.171 4.320 -0.003 0.000 0.272 125 K C 0.271 176.860 176.600 -0.018 0.000 1.150 125 K CA 0.759 57.038 56.287 -0.013 0.000 0.801 125 K CB -2.584 29.930 32.500 0.022 0.000 1.269 125 K HN 0.638 nan 8.250 nan 0.000 0.500 126 S N 0.175 115.852 115.700 -0.039 0.000 2.507 126 S HA -0.148 4.320 4.470 -0.003 0.000 0.235 126 S C 1.467 176.064 174.600 -0.006 0.000 0.988 126 S CA 1.161 59.347 58.200 -0.022 0.000 0.944 126 S CB -0.168 63.008 63.200 -0.038 0.000 0.762 126 S HN 0.514 nan 8.310 nan 0.000 0.526 127 D N 1.861 122.252 120.400 -0.015 0.000 2.264 127 D HA -0.103 4.535 4.640 -0.003 0.000 0.208 127 D C 1.106 177.422 176.300 0.026 0.000 0.966 127 D CA 0.526 54.521 54.000 -0.007 0.000 0.864 127 D CB -0.374 40.401 40.800 -0.042 0.000 0.933 127 D HN 0.470 nan 8.370 nan 0.000 0.499 128 L N 1.870 123.113 121.223 0.033 0.000 2.955 128 L HA 0.235 4.573 4.340 -0.003 0.000 0.238 128 L C 2.153 179.073 176.870 0.083 0.000 1.359 128 L CA -0.394 54.483 54.840 0.060 0.000 1.214 128 L CB -0.227 41.865 42.059 0.055 0.000 1.600 128 L HN -0.011 nan 8.230 nan 0.000 0.442 129 R N -1.692 118.863 120.500 0.092 0.000 2.148 129 R HA -0.131 4.207 4.340 -0.003 0.000 0.227 129 R C 1.572 177.899 176.300 0.045 0.000 1.103 129 R CA 0.875 57.011 56.100 0.060 0.000 0.983 129 R CB -0.428 29.893 30.300 0.036 0.000 0.874 129 R HN 0.492 nan 8.270 nan 0.000 0.451 130 H N 1.181 120.259 119.070 0.013 0.000 2.321 130 H HA -0.022 4.532 4.556 -0.003 0.000 0.300 130 H C 1.889 177.229 175.328 0.019 0.000 1.087 130 H CA 1.633 57.690 56.048 0.014 0.000 1.319 130 H CB 0.081 29.850 29.762 0.012 0.000 1.379 130 H HN 0.192 nan 8.280 nan 0.000 0.501 131 L N 1.252 122.567 121.223 0.153 0.000 2.627 131 L HA 0.021 4.360 4.340 -0.003 0.000 0.233 131 L C 1.187 178.103 176.870 0.077 0.000 1.144 131 L CA -0.058 54.840 54.840 0.098 0.000 0.892 131 L CB -0.058 42.052 42.059 0.085 0.000 1.039 131 L HN 0.037 nan 8.230 nan 0.000 0.442 132 R N 1.263 121.803 120.500 0.066 0.000 2.501 132 R HA -0.075 4.263 4.340 -0.003 0.000 0.319 132 R C 0.920 177.258 176.300 0.063 0.000 0.913 132 R CA 0.577 56.712 56.100 0.060 0.000 1.104 132 R CB 0.581 30.905 30.300 0.041 0.000 0.901 132 R HN 0.229 nan 8.270 nan 0.000 0.407 133 A N 4.819 127.691 122.820 0.086 0.000 2.252 133 A HA 0.191 4.509 4.320 -0.003 0.000 0.213 133 A C -0.035 177.628 177.584 0.132 0.000 1.188 133 A CA -0.007 52.093 52.037 0.105 0.000 0.863 133 A CB 0.711 19.792 19.000 0.135 0.000 0.893 133 A HN 0.412 nan 8.150 nan 0.000 0.495 134 V N 1.597 121.563 119.914 0.087 0.000 2.487 134 V HA 0.391 4.509 4.120 -0.003 0.000 0.298 134 V C -2.937 173.144 176.094 -0.022 0.000 1.028 134 V CA -2.027 60.266 62.300 -0.012 0.000 0.860 134 V CB 1.719 33.447 31.823 -0.159 0.000 0.991 134 V HN 0.148 nan 8.190 nan 0.000 0.427 135 P HA 0.308 nan 4.420 nan 0.000 0.287 135 P C 0.918 178.191 177.300 -0.046 0.000 1.281 135 P CA -0.195 62.886 63.100 -0.032 0.000 0.781 135 P CB 1.141 32.823 31.700 -0.031 0.000 0.903 136 T N 1.229 115.799 114.554 0.025 0.000 2.685 136 T HA -0.215 4.133 4.350 -0.003 0.000 0.268 136 T C 1.278 175.939 174.700 -0.066 0.000 1.034 136 T CA 2.216 64.366 62.100 0.083 0.000 1.149 136 T CB -0.647 68.304 68.868 0.138 0.000 0.860 136 T HN 0.603 nan 8.240 nan 0.000 0.449 137 D N 0.884 121.247 120.400 -0.061 0.000 2.149 137 D HA -0.103 4.535 4.640 -0.003 0.000 0.201 137 D C 1.962 178.192 176.300 -0.117 0.000 0.972 137 D CA 0.914 54.864 54.000 -0.084 0.000 0.835 137 D CB -0.606 40.174 40.800 -0.034 0.000 0.966 137 D HN 0.457 nan 8.370 nan 0.000 0.476 138 E N 0.932 121.075 120.200 -0.094 0.000 2.058 138 E HA -0.192 4.156 4.350 -0.003 0.000 0.194 138 E C 2.123 178.686 176.600 -0.061 0.000 0.997 138 E CA 1.387 57.755 56.400 -0.054 0.000 0.801 138 E CB -0.117 29.559 29.700 -0.039 0.000 0.746 138 E HN 0.325 nan 8.360 nan 0.000 0.450 139 A N 1.205 123.887 122.820 -0.231 0.000 1.969 139 A HA -0.172 4.146 4.320 -0.003 0.000 0.218 139 A C 2.140 179.458 177.584 -0.443 0.000 1.169 139 A CA 1.458 53.362 52.037 -0.221 0.000 0.635 139 A CB -0.477 18.362 19.000 -0.268 0.000 0.810 139 A HN 0.220 nan 8.150 nan 0.000 0.445 140 R N -0.346 119.678 120.500 -0.794 0.000 2.092 140 R HA -0.032 4.306 4.340 -0.003 0.000 0.231 140 R C 2.229 178.396 176.300 -0.223 0.000 1.119 140 R CA 1.366 57.030 56.100 -0.726 0.000 0.970 140 R CB -0.380 29.585 30.300 -0.557 0.000 0.864 140 R HN 0.405 nan 8.270 nan 0.000 0.440 141 A N 0.702 123.449 122.820 -0.122 0.000 1.855 141 A HA -0.181 4.137 4.320 -0.003 0.000 0.215 141 A C 1.999 179.595 177.584 0.021 0.000 1.191 141 A CA 1.293 53.313 52.037 -0.029 0.000 0.613 141 A CB -0.932 18.068 19.000 0.000 0.000 0.829 141 A HN 0.509 nan 8.150 nan 0.000 0.442 142 F N 1.108 121.032 119.950 -0.043 0.000 2.063 142 F HA -0.225 4.300 4.527 -0.003 0.000 0.298 142 F C 2.575 178.377 175.800 0.004 0.000 1.109 142 F CA 1.622 59.621 58.000 -0.001 0.000 1.212 142 F CB -0.516 38.522 39.000 0.063 0.000 0.973 142 F HN 0.276 nan 8.300 nan 0.000 0.480 143 A N 0.166 123.068 122.820 0.137 0.000 1.884 143 A HA -0.282 4.037 4.320 -0.003 0.000 0.219 143 A C 2.142 179.693 177.584 -0.054 0.000 1.197 143 A CA 2.220 54.307 52.037 0.083 0.000 0.637 143 A CB -1.082 18.033 19.000 0.191 0.000 0.827 143 A HN 0.610 nan 8.150 nan 0.000 0.450 144 E N -0.767 119.404 120.200 -0.048 0.000 2.150 144 E HA -0.170 4.178 4.350 -0.003 0.000 0.193 144 E C 2.079 178.623 176.600 -0.094 0.000 0.985 144 E CA 0.833 57.203 56.400 -0.050 0.000 0.814 144 E CB -0.174 29.508 29.700 -0.030 0.000 0.752 144 E HN 0.518 nan 8.360 nan 0.000 0.466 145 K N 1.341 121.655 120.400 -0.143 0.000 2.044 145 K HA -0.164 4.154 4.320 -0.003 0.000 0.210 145 K C 1.295 177.757 176.600 -0.230 0.000 1.049 145 K CA 1.190 57.366 56.287 -0.184 0.000 0.927 145 K CB -0.084 32.280 32.500 -0.226 0.000 0.713 145 K HN 0.096 nan 8.250 nan 0.000 0.443 146 N N -0.271 118.229 118.700 -0.333 0.000 2.336 146 N HA 0.003 4.742 4.740 -0.003 0.000 0.189 146 N C 0.559 175.986 175.510 -0.139 0.000 1.113 146 N CA 0.875 53.758 53.050 -0.278 0.000 0.858 146 N CB 0.651 38.885 38.487 -0.422 0.000 0.970 146 N HN 0.439 nan 8.380 nan 0.000 0.471 147 G N 1.217 109.959 108.800 -0.097 0.000 2.198 147 G HA2 -0.253 3.705 3.960 -0.003 0.000 0.257 147 G HA3 -0.253 3.705 3.960 -0.003 0.000 0.257 147 G C -0.203 174.687 174.900 -0.016 0.000 1.042 147 G CA -0.004 45.068 45.100 -0.047 0.000 0.791 147 G HN 0.256 nan 8.290 nan 0.000 0.502 148 L N 0.162 121.387 121.223 0.003 0.000 2.325 148 L HA 0.647 4.986 4.340 -0.003 0.000 0.278 148 L C 1.151 178.075 176.870 0.091 0.000 1.023 148 L CA -0.929 53.946 54.840 0.058 0.000 0.811 148 L CB 1.691 43.818 42.059 0.113 0.000 1.249 148 L HN 0.121 nan 8.230 nan 0.000 0.431 149 S N 1.263 117.014 115.700 0.085 0.000 2.560 149 S HA 0.293 4.761 4.470 -0.003 0.000 0.276 149 S C -0.706 174.018 174.600 0.206 0.000 1.350 149 S CA 0.132 58.394 58.200 0.102 0.000 1.024 149 S CB 0.171 63.395 63.200 0.040 0.000 0.864 149 S HN 0.392 nan 8.310 nan 0.000 0.536 150 F N 2.686 122.655 119.950 0.031 0.000 2.619 150 F HA 0.786 5.311 4.527 -0.003 0.000 0.308 150 F C -1.048 174.762 175.800 0.016 0.000 1.097 150 F CA -0.779 57.250 58.000 0.049 0.000 0.953 150 F CB 1.023 40.078 39.000 0.092 0.000 1.287 150 F HN 0.521 nan 8.300 nan 0.000 0.446 151 I N 3.258 123.217 120.570 -1.019 0.000 2.882 151 I HA 0.310 4.478 4.170 -0.003 0.000 0.298 151 I C -1.815 173.707 176.117 -0.992 0.000 1.462 151 I CA -0.240 60.601 61.300 -0.766 0.000 1.000 151 I CB 2.318 40.105 38.000 -0.354 0.000 1.340 151 I HN 0.681 nan 8.210 nan 0.000 0.462 152 E N 3.267 123.099 120.200 -0.614 0.000 2.195 152 E HA 0.611 4.959 4.350 -0.003 0.000 0.271 152 E C -1.186 175.267 176.600 -0.246 0.000 0.923 152 E CA -0.681 55.478 56.400 -0.402 0.000 0.790 152 E CB 2.229 31.807 29.700 -0.203 0.000 1.155 152 E HN 0.627 nan 8.360 nan 0.000 0.402 153 T N -1.570 112.860 114.554 -0.206 0.000 2.887 153 T HA 0.546 4.894 4.350 -0.003 0.000 0.292 153 T C -0.546 174.101 174.700 -0.088 0.000 1.087 153 T CA -0.921 61.102 62.100 -0.128 0.000 1.009 153 T CB 1.785 70.582 68.868 -0.119 0.000 1.203 153 T HN 0.227 nan 8.240 nan 0.000 0.518 154 S N -0.371 115.296 115.700 -0.056 0.000 2.789 154 S HA 0.580 5.048 4.470 -0.003 0.000 0.286 154 S C 1.221 175.798 174.600 -0.038 0.000 1.153 154 S CA -0.158 58.011 58.200 -0.053 0.000 1.084 154 S CB 0.471 63.628 63.200 -0.072 0.000 1.036 154 S HN 1.144 nan 8.310 nan 0.000 0.484 155 A N 4.495 127.327 122.820 0.021 0.000 1.986 155 A HA -0.059 4.259 4.320 -0.003 0.000 0.220 155 A C 1.911 179.414 177.584 -0.135 0.000 1.171 155 A CA 1.772 53.867 52.037 0.097 0.000 0.640 155 A CB -0.605 18.569 19.000 0.289 0.000 0.811 155 A HN 0.907 nan 8.150 nan 0.000 0.451 156 L N -0.305 120.628 121.223 -0.483 0.000 2.044 156 L HA -0.066 4.272 4.340 -0.003 0.000 0.205 156 L C 1.391 177.945 176.870 -0.527 0.000 1.075 156 L CA 2.550 56.731 54.840 -1.099 0.000 0.747 156 L CB -0.736 40.775 42.059 -0.913 0.000 0.903 156 L HN 0.256 nan 8.230 nan 0.000 0.435 157 D N -0.761 119.473 120.400 -0.276 0.000 2.277 157 D HA 0.007 4.645 4.640 -0.003 0.000 0.208 157 D C 1.408 177.651 176.300 -0.094 0.000 0.962 157 D CA 1.083 54.993 54.000 -0.150 0.000 0.865 157 D CB 0.339 41.081 40.800 -0.098 0.000 0.939 157 D HN 0.459 nan 8.370 nan 0.000 0.510 158 S N -1.895 113.759 115.700 -0.077 0.000 2.596 158 S HA -0.163 4.305 4.470 -0.003 0.000 0.260 158 S C 0.465 175.067 174.600 0.003 0.000 1.282 158 S CA 0.815 59.007 58.200 -0.013 0.000 1.357 158 S CB -1.839 61.359 63.200 -0.003 0.000 1.674 158 S HN 0.262 nan 8.310 nan 0.000 0.641 159 T N 3.108 117.649 114.554 -0.021 0.000 2.738 159 T HA 0.260 4.608 4.350 -0.003 0.000 0.277 159 T C 0.953 175.643 174.700 -0.017 0.000 0.981 159 T CA 1.030 63.119 62.100 -0.019 0.000 1.211 159 T CB -0.392 68.457 68.868 -0.033 0.000 0.932 159 T HN 0.610 nan 8.240 nan 0.000 0.522 160 N N 0.359 119.057 118.700 -0.004 0.000 2.936 160 N HA -0.213 4.525 4.740 -0.003 0.000 0.236 160 N C 1.067 176.582 175.510 0.009 0.000 0.930 160 N CA 0.452 53.494 53.050 -0.014 0.000 0.966 160 N CB -1.207 37.243 38.487 -0.062 0.000 1.090 160 N HN 0.421 nan 8.380 nan 0.000 0.592 161 V N 0.813 120.766 119.914 0.066 0.000 2.244 161 V HA -0.220 3.899 4.120 -0.003 0.000 0.244 161 V C 2.104 178.373 176.094 0.293 0.000 1.042 161 V CA 2.160 64.561 62.300 0.169 0.000 1.006 161 V CB -0.350 31.604 31.823 0.217 0.000 0.641 161 V HN 0.327 nan 8.190 nan 0.000 0.446 162 E N 0.481 120.847 120.200 0.278 0.000 2.118 162 E HA -0.237 4.111 4.350 -0.003 0.000 0.195 162 E C 2.272 178.999 176.600 0.212 0.000 0.992 162 E CA 1.426 58.025 56.400 0.331 0.000 0.804 162 E CB -0.331 29.508 29.700 0.232 0.000 0.741 162 E HN 0.605 nan 8.360 nan 0.000 0.458 163 A N 1.520 124.406 122.820 0.109 0.000 1.930 163 A HA -0.014 4.304 4.320 -0.003 0.000 0.217 163 A C 2.394 179.967 177.584 -0.017 0.000 1.175 163 A CA 1.392 53.456 52.037 0.045 0.000 0.627 163 A CB -0.460 18.551 19.000 0.018 0.000 0.815 163 A HN 0.279 nan 8.150 nan 0.000 0.443 164 A N -0.515 122.258 122.820 -0.078 0.000 1.851 164 A HA -0.075 4.243 4.320 -0.003 0.000 0.216 164 A C 1.966 179.365 177.584 -0.308 0.000 1.195 164 A CA 1.660 53.548 52.037 -0.247 0.000 0.622 164 A CB -0.936 17.823 19.000 -0.402 0.000 0.831 164 A HN 0.477 nan 8.150 nan 0.000 0.444 165 F N -0.196 119.586 119.950 -0.280 0.000 2.126 165 F HA -0.216 4.310 4.527 -0.003 0.000 0.299 165 F C 2.848 178.538 175.800 -0.185 0.000 1.096 165 F CA 1.698 59.445 58.000 -0.422 0.000 1.255 165 F CB -0.284 38.008 39.000 -1.181 0.000 0.997 165 F HN 0.206 nan 8.300 nan 0.000 0.479 166 Q N 0.076 119.934 119.800 0.097 0.000 2.096 166 Q HA -0.159 4.179 4.340 -0.003 0.000 0.204 166 Q C 2.220 178.259 176.000 0.065 0.000 0.982 166 Q CA 2.222 58.088 55.803 0.105 0.000 0.850 166 Q CB -0.716 28.085 28.738 0.106 0.000 0.901 166 Q HN 0.400 nan 8.270 nan 0.000 0.422 167 T N 1.376 115.941 114.554 0.018 0.000 2.732 167 T HA -0.066 4.282 4.350 -0.003 0.000 0.261 167 T C 1.922 176.626 174.700 0.007 0.000 1.040 167 T CA 0.806 62.910 62.100 0.007 0.000 1.145 167 T CB -0.278 68.576 68.868 -0.024 0.000 0.866 167 T HN 0.237 nan 8.240 nan 0.000 0.427 168 I N 0.816 121.364 120.570 -0.036 0.000 2.286 168 I HA -0.139 4.029 4.170 -0.003 0.000 0.248 168 I C 1.989 178.135 176.117 0.049 0.000 1.115 168 I CA 1.254 62.541 61.300 -0.023 0.000 1.392 168 I CB -0.080 37.872 38.000 -0.080 0.000 1.065 168 I HN 0.227 nan 8.210 nan 0.000 0.418 169 L N -0.291 121.000 121.223 0.114 0.000 2.093 169 L HA -0.198 4.140 4.340 -0.003 0.000 0.208 169 L C 2.442 179.462 176.870 0.250 0.000 1.085 169 L CA 1.462 56.449 54.840 0.246 0.000 0.755 169 L CB -0.939 41.283 42.059 0.272 0.000 0.904 169 L HN 0.202 nan 8.230 nan 0.000 0.435 170 T N -0.628 114.022 114.554 0.159 0.000 2.737 170 T HA -0.164 4.184 4.350 -0.003 0.000 0.265 170 T C 1.727 176.517 174.700 0.150 0.000 1.038 170 T CA 1.390 63.586 62.100 0.161 0.000 1.144 170 T CB -0.168 68.761 68.868 0.101 0.000 0.866 170 T HN 0.402 nan 8.240 nan 0.000 0.434 171 E N 0.719 120.967 120.200 0.080 0.000 2.085 171 E HA -0.082 4.266 4.350 -0.003 0.000 0.194 171 E C 2.143 178.739 176.600 -0.007 0.000 0.994 171 E CA 0.953 57.372 56.400 0.032 0.000 0.801 171 E CB -0.380 29.324 29.700 0.007 0.000 0.743 171 E HN 0.467 nan 8.360 nan 0.000 0.453 172 I N 0.390 120.945 120.570 -0.024 0.000 2.179 172 I HA -0.240 3.928 4.170 -0.003 0.000 0.242 172 I C 1.760 177.781 176.117 -0.161 0.000 1.088 172 I CA 0.773 61.960 61.300 -0.189 0.000 1.357 172 I CB -0.352 37.401 38.000 -0.411 0.000 1.051 172 I HN 0.114 nan 8.210 nan 0.000 0.409 173 Y N 0.000 120.309 120.300 0.016 0.000 2.660 173 Y HA 0.000 4.548 4.550 -0.003 0.000 0.201 173 Y CA 0.000 58.179 58.100 0.133 0.000 1.940 173 Y CB 0.000 38.569 38.460 0.181 0.000 1.050 173 Y HN 0.000 nan 8.280 nan 0.000 0.758