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 2j4l_1_E DATA FIRST_RESID 1 DATA SEQUENCE MNIILKISGK FFDEDNVDNL IVLRQSIKEL ADNGFRVGIV TGGGSTARRY DATA SEQUENCE IKLAREIGIG EAYLDLLGIW ASRLNAYLVM FSLQDLAYMH VPQSLEEFIQ DATA SEQUENCE DWSHGKVVVT GGFQPGQSTA AVAALVAEAS SSKTLVVATN VDGVYEKDPX DATA SEQUENCE XXADVKLIPH LTTQDLRKIL XXXXXXQAGT YELLDPLAIK IVERSKIRVI DATA SEQUENCE VMNYRKLNRI IDILKGEEVS SIIEPV 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.124 176.300 -0.293 0.000 1.140 1 M CA 0.000 55.116 55.300 -0.307 0.000 0.988 1 M CB 0.000 32.392 32.600 -0.346 0.000 1.302 2 N N 0.957 119.619 118.700 -0.063 0.000 2.492 2 N HA 0.846 5.586 4.740 -0.000 0.000 0.289 2 N C -1.272 174.306 175.510 0.114 0.000 1.133 2 N CA -0.480 52.649 53.050 0.131 0.000 0.961 2 N CB 2.106 40.767 38.487 0.289 0.000 1.186 2 N HN 0.883 nan 8.380 nan 0.000 0.493 3 I N 0.884 121.589 120.570 0.226 0.000 2.692 3 I HA 0.363 4.533 4.170 -0.000 0.000 0.293 3 I C -1.573 174.625 176.117 0.135 0.000 1.200 3 I CA -0.711 60.708 61.300 0.198 0.000 1.036 3 I CB 1.508 39.723 38.000 0.358 0.000 1.258 3 I HN 0.214 nan 8.210 nan 0.000 0.421 4 I N 7.630 128.219 120.570 0.032 0.000 2.377 4 I HA 0.391 4.561 4.170 -0.000 0.000 0.293 4 I C -0.544 175.559 176.117 -0.024 0.000 0.987 4 I CA -0.678 60.605 61.300 -0.027 0.000 1.185 4 I CB 1.640 39.556 38.000 -0.140 0.000 1.341 4 I HN 0.500 nan 8.210 nan 0.000 0.455 5 L N 6.486 127.696 121.223 -0.022 0.000 2.316 5 L HA 0.360 4.700 4.340 -0.000 0.000 0.280 5 L C -0.148 176.674 176.870 -0.079 0.000 1.006 5 L CA -0.663 54.151 54.840 -0.043 0.000 0.836 5 L CB 0.832 42.875 42.059 -0.026 0.000 1.221 5 L HN 0.439 nan 8.230 nan 0.000 0.418 6 K N 6.172 126.517 120.400 -0.093 0.000 2.267 6 K HA 0.310 4.630 4.320 -0.000 0.000 0.282 6 K C -0.608 175.933 176.600 -0.098 0.000 1.078 6 K CA -0.567 55.657 56.287 -0.106 0.000 0.903 6 K CB 0.581 33.016 32.500 -0.109 0.000 1.111 6 K HN 0.484 nan 8.250 nan 0.000 0.475 7 I N 3.143 123.644 120.570 -0.115 0.000 2.301 7 I HA 0.039 4.209 4.170 -0.000 0.000 0.292 7 I C 1.077 177.175 176.117 -0.031 0.000 1.046 7 I CA -0.329 60.862 61.300 -0.182 0.000 1.282 7 I CB 0.532 38.329 38.000 -0.338 0.000 1.409 7 I HN 0.505 nan 8.210 nan 0.000 0.484 8 S N 4.473 120.193 115.700 0.034 0.000 2.559 8 S HA 0.101 4.571 4.470 -0.000 0.000 0.282 8 S C 1.597 176.320 174.600 0.206 0.000 1.336 8 S CA 0.395 58.677 58.200 0.136 0.000 1.037 8 S CB 0.925 64.288 63.200 0.271 0.000 0.853 8 S HN 0.856 nan 8.310 nan 0.000 0.523 9 G N 3.020 111.957 108.800 0.228 0.000 2.422 9 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 9 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 9 G C 1.326 176.436 174.900 0.350 0.000 1.146 9 G CA 0.697 45.997 45.100 0.334 0.000 0.769 9 G HN 0.838 nan 8.290 nan 0.000 0.547 10 K N -0.396 120.177 120.400 0.288 0.000 2.160 10 K HA -0.145 4.175 4.320 -0.000 0.000 0.206 10 K C 2.044 178.697 176.600 0.088 0.000 1.047 10 K CA 1.146 57.580 56.287 0.244 0.000 0.930 10 K CB -0.369 32.329 32.500 0.329 0.000 0.720 10 K HN 0.348 nan 8.250 nan 0.000 0.450 11 F N 0.731 120.459 119.950 -0.370 0.000 2.184 11 F HA -0.241 4.286 4.527 -0.000 0.000 0.301 11 F C 1.352 176.709 175.800 -0.738 0.000 1.076 11 F CA 1.548 58.960 58.000 -0.980 0.000 1.295 11 F CB -0.046 38.146 39.000 -1.347 0.000 1.026 11 F HN -0.079 nan 8.300 nan 0.000 0.494 12 F N -0.533 119.419 119.950 0.003 0.000 2.714 12 F HA 0.057 4.584 4.527 -0.000 0.000 0.294 12 F C 1.916 177.696 175.800 -0.034 0.000 1.120 12 F CA 0.148 58.132 58.000 -0.026 0.000 1.398 12 F CB -0.475 38.569 39.000 0.073 0.000 1.120 12 F HN -0.141 nan 8.300 nan 0.000 0.589 13 D N 0.646 121.125 120.400 0.132 0.000 2.224 13 D HA -0.110 4.530 4.640 -0.000 0.000 0.205 13 D C 1.700 178.020 176.300 0.033 0.000 0.965 13 D CA 0.866 54.927 54.000 0.101 0.000 0.852 13 D CB -0.299 40.571 40.800 0.118 0.000 0.947 13 D HN 0.388 nan 8.370 nan 0.000 0.494 14 E N 0.514 120.693 120.200 -0.036 0.000 2.338 14 E HA -0.113 4.237 4.350 -0.000 0.000 0.197 14 E C -0.280 176.281 176.600 -0.065 0.000 1.007 14 E CA 0.305 56.670 56.400 -0.058 0.000 0.849 14 E CB -0.071 29.561 29.700 -0.112 0.000 0.774 14 E HN 0.164 nan 8.360 nan 0.000 0.506 15 D N 1.035 121.396 120.400 -0.065 0.000 2.686 15 D HA -0.195 4.445 4.640 -0.000 0.000 0.235 15 D C -0.710 175.553 176.300 -0.062 0.000 1.160 15 D CA 0.680 54.658 54.000 -0.037 0.000 0.645 15 D CB -1.077 39.726 40.800 0.005 0.000 1.039 15 D HN 0.140 nan 8.370 nan 0.000 0.423 16 N N -0.569 118.054 118.700 -0.128 0.000 2.408 16 N HA 0.329 5.069 4.740 -0.000 0.000 0.280 16 N C 0.742 176.182 175.510 -0.117 0.000 1.002 16 N CA -0.613 52.367 53.050 -0.115 0.000 0.907 16 N CB 1.863 40.267 38.487 -0.139 0.000 1.161 16 N HN -0.033 nan 8.380 nan 0.000 0.488 17 V N 3.388 123.266 119.914 -0.059 0.000 2.332 17 V HA -0.215 3.905 4.120 -0.000 0.000 0.248 17 V C 1.240 177.308 176.094 -0.043 0.000 1.055 17 V CA 2.165 64.445 62.300 -0.033 0.000 1.038 17 V CB -0.481 31.336 31.823 -0.009 0.000 0.651 17 V HN 0.722 nan 8.190 nan 0.000 0.450 18 D N 0.083 120.453 120.400 -0.051 0.000 2.133 18 D HA -0.192 4.448 4.640 -0.000 0.000 0.195 18 D C 2.013 178.275 176.300 -0.063 0.000 0.997 18 D CA 1.653 55.630 54.000 -0.039 0.000 0.840 18 D CB -0.400 40.381 40.800 -0.032 0.000 0.947 18 D HN 0.536 nan 8.370 nan 0.000 0.452 19 N N 0.968 119.558 118.700 -0.183 0.000 2.036 19 N HA -0.173 4.567 4.740 -0.000 0.000 0.199 19 N C 2.236 177.687 175.510 -0.099 0.000 1.036 19 N CA 0.798 53.623 53.050 -0.375 0.000 0.870 19 N CB -0.679 37.221 38.487 -0.979 0.000 1.055 19 N HN 0.249 nan 8.380 nan 0.000 0.436 20 L N 1.039 122.221 121.223 -0.070 0.000 2.042 20 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 20 L C 2.295 179.241 176.870 0.127 0.000 1.076 20 L CA 0.738 55.651 54.840 0.123 0.000 0.749 20 L CB -0.373 41.747 42.059 0.103 0.000 0.893 20 L HN 0.177 nan 8.230 nan 0.000 0.432 21 I N -0.693 119.920 120.570 0.071 0.000 2.076 21 I HA -0.284 3.886 4.170 -0.000 0.000 0.237 21 I C 2.675 178.837 176.117 0.076 0.000 1.059 21 I CA 1.606 62.945 61.300 0.065 0.000 1.317 21 I CB -1.258 36.766 38.000 0.040 0.000 1.037 21 I HN 0.136 nan 8.210 nan 0.000 0.398 22 V N 1.254 121.216 119.914 0.079 0.000 2.453 22 V HA -0.262 3.858 4.120 -0.000 0.000 0.252 22 V C 2.464 178.612 176.094 0.091 0.000 1.068 22 V CA 1.743 64.092 62.300 0.082 0.000 1.070 22 V CB -0.371 31.508 31.823 0.094 0.000 0.664 22 V HN 0.353 nan 8.190 nan 0.000 0.461 23 L N 0.915 122.214 121.223 0.128 0.000 1.988 23 L HA -0.067 4.273 4.340 -0.000 0.000 0.207 23 L C 2.625 179.534 176.870 0.065 0.000 1.071 23 L CA 2.608 57.499 54.840 0.084 0.000 0.744 23 L CB -1.274 40.845 42.059 0.100 0.000 0.893 23 L HN 0.397 nan 8.230 nan 0.000 0.433 24 R N -1.066 119.485 120.500 0.084 0.000 2.185 24 R HA -0.225 4.115 4.340 -0.000 0.000 0.247 24 R C 2.079 178.412 176.300 0.056 0.000 1.159 24 R CA 1.619 57.763 56.100 0.074 0.000 0.988 24 R CB -0.016 30.332 30.300 0.079 0.000 0.871 24 R HN 0.541 nan 8.270 nan 0.000 0.458 25 Q N 0.021 119.851 119.800 0.051 0.000 1.946 25 Q HA -0.096 4.244 4.340 -0.000 0.000 0.199 25 Q C 2.269 178.285 176.000 0.026 0.000 0.979 25 Q CA 1.894 57.719 55.803 0.037 0.000 0.834 25 Q CB -0.720 28.039 28.738 0.035 0.000 0.899 25 Q HN 0.453 nan 8.270 nan 0.000 0.431 26 S N 1.572 117.284 115.700 0.021 0.000 2.389 26 S HA -0.190 4.280 4.470 -0.000 0.000 0.231 26 S C 2.030 176.631 174.600 0.002 0.000 1.052 26 S CA 1.520 59.721 58.200 0.001 0.000 1.053 26 S CB -0.596 62.601 63.200 -0.004 0.000 0.886 26 S HN 0.219 nan 8.310 nan 0.000 0.456 27 I N 2.689 123.271 120.570 0.021 0.000 2.118 27 I HA -0.183 3.987 4.170 -0.000 0.000 0.241 27 I C 2.686 178.826 176.117 0.039 0.000 1.070 27 I CA 1.885 63.207 61.300 0.038 0.000 1.327 27 I CB -1.391 36.641 38.000 0.054 0.000 1.034 27 I HN 0.445 nan 8.210 nan 0.000 0.405 28 K N 0.803 121.224 120.400 0.036 0.000 2.063 28 K HA -0.218 4.102 4.320 -0.000 0.000 0.208 28 K C 2.064 178.679 176.600 0.024 0.000 1.048 28 K CA 1.584 57.891 56.287 0.034 0.000 0.928 28 K CB 0.013 32.533 32.500 0.033 0.000 0.713 28 K HN 0.316 nan 8.250 nan 0.000 0.442 29 E N 0.593 120.798 120.200 0.009 0.000 2.001 29 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 29 E C 2.150 178.734 176.600 -0.027 0.000 1.002 29 E CA 1.292 57.686 56.400 -0.010 0.000 0.819 29 E CB -0.158 29.527 29.700 -0.025 0.000 0.769 29 E HN 0.255 nan 8.360 nan 0.000 0.454 30 L N 0.568 121.757 121.223 -0.056 0.000 2.034 30 L HA -0.334 4.006 4.340 -0.000 0.000 0.217 30 L C 2.516 179.403 176.870 0.028 0.000 1.077 30 L CA 1.500 56.274 54.840 -0.110 0.000 0.769 30 L CB -0.445 41.567 42.059 -0.079 0.000 0.890 30 L HN 0.234 nan 8.230 nan 0.000 0.435 31 A N -0.583 122.279 122.820 0.069 0.000 1.841 31 A HA -0.269 4.051 4.320 -0.000 0.000 0.216 31 A C 1.755 179.398 177.584 0.099 0.000 1.199 31 A CA 2.032 54.131 52.037 0.104 0.000 0.621 31 A CB -0.772 18.271 19.000 0.072 0.000 0.835 31 A HN 0.430 nan 8.150 nan 0.000 0.445 32 D N 0.268 120.705 120.400 0.062 0.000 2.400 32 D HA -0.053 4.587 4.640 -0.000 0.000 0.242 32 D C 0.123 176.465 176.300 0.069 0.000 1.077 32 D CA 0.619 54.652 54.000 0.055 0.000 0.943 32 D CB -0.594 40.227 40.800 0.034 0.000 0.882 32 D HN 0.631 nan 8.370 nan 0.000 0.529 33 N N -0.729 118.037 118.700 0.111 0.000 2.365 33 N HA 0.189 4.929 4.740 -0.000 0.000 0.257 33 N C 0.457 176.180 175.510 0.354 0.000 1.287 33 N CA -0.240 52.907 53.050 0.161 0.000 0.882 33 N CB 1.492 40.006 38.487 0.046 0.000 1.250 33 N HN -0.034 nan 8.380 nan 0.000 0.507 34 G N 1.325 110.273 108.800 0.246 0.000 2.314 34 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.292 34 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.292 34 G C -0.622 174.393 174.900 0.191 0.000 1.059 34 G CA 0.157 45.364 45.100 0.179 0.000 0.982 34 G HN 0.286 nan 8.290 nan 0.000 0.505 35 F N -0.436 119.537 119.950 0.038 0.000 2.539 35 F HA 0.561 5.088 4.527 -0.000 0.000 0.318 35 F C 0.681 176.525 175.800 0.072 0.000 1.135 35 F CA -1.039 56.997 58.000 0.060 0.000 0.915 35 F CB 1.635 40.670 39.000 0.058 0.000 1.176 35 F HN 0.042 nan 8.300 nan 0.000 0.440 36 R N 2.194 122.822 120.500 0.212 0.000 2.404 36 R HA 0.733 5.073 4.340 -0.000 0.000 0.291 36 R C -1.252 175.268 176.300 0.366 0.000 1.025 36 R CA -0.734 55.479 56.100 0.189 0.000 0.991 36 R CB 1.783 32.127 30.300 0.073 0.000 1.053 36 R HN 0.380 nan 8.270 nan 0.000 0.479 37 V N 1.802 121.916 119.914 0.333 0.000 2.495 37 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 37 V C 0.390 176.775 176.094 0.485 0.000 1.031 37 V CA -0.845 61.674 62.300 0.365 0.000 0.871 37 V CB 1.886 33.840 31.823 0.219 0.000 0.988 37 V HN 0.944 nan 8.190 nan 0.000 0.432 38 G N 4.288 113.351 108.800 0.440 0.000 2.379 38 G HA2 0.779 4.739 3.960 -0.000 0.000 0.327 38 G HA3 0.779 4.739 3.960 -0.000 0.000 0.327 38 G C -0.991 174.013 174.900 0.174 0.000 1.145 38 G CA -0.516 44.830 45.100 0.411 0.000 0.905 38 G HN 0.598 nan 8.290 nan 0.000 0.466 39 I N 1.466 122.124 120.570 0.147 0.000 2.465 39 I HA 0.337 4.507 4.170 -0.000 0.000 0.291 39 I C -0.673 175.423 176.117 -0.035 0.000 1.014 39 I CA -1.025 60.295 61.300 0.033 0.000 1.093 39 I CB 2.512 40.535 38.000 0.039 0.000 1.267 39 I HN 0.065 nan 8.210 nan 0.000 0.431 40 V N 4.082 123.935 119.914 -0.103 0.000 2.409 40 V HA 0.428 4.548 4.120 -0.000 0.000 0.291 40 V C 0.097 176.113 176.094 -0.129 0.000 1.020 40 V CA -0.538 61.660 62.300 -0.169 0.000 0.848 40 V CB 1.834 33.507 31.823 -0.250 0.000 0.990 40 V HN 0.848 nan 8.190 nan 0.000 0.430 41 T N 1.621 116.093 114.554 -0.137 0.000 2.794 41 T HA 0.736 5.086 4.350 -0.000 0.000 0.280 41 T C 0.365 174.986 174.700 -0.132 0.000 0.987 41 T CA -0.309 61.746 62.100 -0.075 0.000 0.993 41 T CB 1.633 70.406 68.868 -0.158 0.000 0.939 41 T HN 0.847 nan 8.240 nan 0.000 0.449 42 G N 0.834 109.613 108.800 -0.036 0.000 2.580 42 G HA2 0.490 4.450 3.960 -0.000 0.000 0.278 42 G HA3 0.490 4.450 3.960 -0.000 0.000 0.278 42 G C 1.000 175.854 174.900 -0.077 0.000 1.212 42 G CA -0.543 44.509 45.100 -0.079 0.000 0.939 42 G HN 1.003 nan 8.290 nan 0.000 0.513 43 G N -1.004 107.751 108.800 -0.075 0.000 2.448 43 G HA2 0.380 4.340 3.960 -0.000 0.000 0.218 43 G HA3 0.380 4.340 3.960 -0.000 0.000 0.218 43 G C 1.274 176.204 174.900 0.050 0.000 1.135 43 G CA 1.011 46.088 45.100 -0.037 0.000 0.784 43 G HN 1.912 nan 8.290 nan 0.000 0.543 44 G N -0.098 108.773 108.800 0.118 0.000 2.575 44 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.267 44 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.267 44 G C 1.505 176.522 174.900 0.195 0.000 1.264 44 G CA 1.439 46.661 45.100 0.204 0.000 0.935 44 G HN 1.317 nan 8.290 nan 0.000 0.568 45 S N -1.672 114.139 115.700 0.184 0.000 2.402 45 S HA -0.066 4.404 4.470 -0.000 0.000 0.229 45 S C 2.225 176.923 174.600 0.165 0.000 1.021 45 S CA 2.382 60.678 58.200 0.159 0.000 0.974 45 S CB -0.643 62.636 63.200 0.131 0.000 0.800 45 S HN 1.092 nan 8.310 nan 0.000 0.484 46 T N 2.918 117.572 114.554 0.167 0.000 2.684 46 T HA -0.007 4.343 4.350 -0.000 0.000 0.267 46 T C 2.240 177.100 174.700 0.267 0.000 1.036 46 T CA 1.530 63.758 62.100 0.212 0.000 1.148 46 T CB -0.898 68.049 68.868 0.132 0.000 0.863 46 T HN 0.640 nan 8.240 nan 0.000 0.436 47 A N 1.826 124.748 122.820 0.170 0.000 1.865 47 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 47 A C 2.302 180.009 177.584 0.206 0.000 1.191 47 A CA 1.948 54.081 52.037 0.159 0.000 0.623 47 A CB -0.600 18.456 19.000 0.095 0.000 0.826 47 A HN 0.249 nan 8.150 nan 0.000 0.444 48 R N -0.048 120.564 120.500 0.186 0.000 2.091 48 R HA -0.115 4.224 4.340 -0.000 0.000 0.238 48 R C 2.326 178.708 176.300 0.136 0.000 1.136 48 R CA 1.938 58.137 56.100 0.164 0.000 0.959 48 R CB -0.693 29.701 30.300 0.158 0.000 0.856 48 R HN 0.638 nan 8.270 nan 0.000 0.437 49 R N -1.246 119.339 120.500 0.141 0.000 2.073 49 R HA -0.175 4.165 4.340 -0.000 0.000 0.234 49 R C 1.829 178.122 176.300 -0.011 0.000 1.134 49 R CA 1.775 57.906 56.100 0.052 0.000 0.952 49 R CB -0.426 29.892 30.300 0.029 0.000 0.850 49 R HN 0.271 nan 8.270 nan 0.000 0.433 50 Y N 0.779 121.115 120.300 0.060 0.000 2.200 50 Y HA -0.108 4.442 4.550 -0.000 0.000 0.290 50 Y C 2.222 178.161 175.900 0.066 0.000 1.137 50 Y CA 1.427 59.564 58.100 0.062 0.000 1.163 50 Y CB -0.128 38.375 38.460 0.073 0.000 0.988 50 Y HN 0.037 nan 8.280 nan 0.000 0.518 51 I N -0.116 120.583 120.570 0.214 0.000 2.335 51 I HA -0.344 3.826 4.170 -0.000 0.000 0.251 51 I C 1.981 178.156 176.117 0.097 0.000 1.129 51 I CA 1.594 62.983 61.300 0.149 0.000 1.402 51 I CB -0.330 37.750 38.000 0.134 0.000 1.069 51 I HN 0.245 nan 8.210 nan 0.000 0.424 52 K N 0.128 120.569 120.400 0.068 0.000 2.098 52 K HA -0.110 4.210 4.320 -0.000 0.000 0.203 52 K C 2.035 178.642 176.600 0.012 0.000 1.051 52 K CA 0.784 57.092 56.287 0.036 0.000 0.957 52 K CB -0.246 32.267 32.500 0.022 0.000 0.738 52 K HN 0.075 nan 8.250 nan 0.000 0.447 53 L N 1.671 122.880 121.223 -0.023 0.000 2.012 53 L HA -0.138 4.202 4.340 -0.000 0.000 0.210 53 L C 2.219 179.086 176.870 -0.005 0.000 1.073 53 L CA 1.958 56.767 54.840 -0.051 0.000 0.748 53 L CB -0.875 41.092 42.059 -0.154 0.000 0.891 53 L HN 0.148 nan 8.230 nan 0.000 0.431 54 A N -0.342 122.499 122.820 0.036 0.000 1.902 54 A HA -0.264 4.056 4.320 -0.000 0.000 0.217 54 A C 2.569 180.188 177.584 0.059 0.000 1.181 54 A CA 1.876 53.955 52.037 0.069 0.000 0.623 54 A CB -0.707 18.370 19.000 0.128 0.000 0.818 54 A HN 0.542 nan 8.150 nan 0.000 0.443 55 R N -0.334 120.202 120.500 0.059 0.000 2.096 55 R HA -0.167 4.173 4.340 -0.000 0.000 0.235 55 R C 2.039 178.359 176.300 0.034 0.000 1.127 55 R CA 1.700 57.832 56.100 0.052 0.000 0.968 55 R CB -0.288 30.043 30.300 0.052 0.000 0.861 55 R HN 0.674 nan 8.270 nan 0.000 0.440 56 E N 0.527 120.740 120.200 0.023 0.000 2.097 56 E HA -0.196 4.154 4.350 -0.000 0.000 0.196 56 E C 1.576 178.184 176.600 0.013 0.000 1.000 56 E CA 1.775 58.183 56.400 0.013 0.000 0.804 56 E CB -0.120 29.581 29.700 0.002 0.000 0.740 56 E HN 0.631 nan 8.360 nan 0.000 0.454 57 I N -3.919 116.660 120.570 0.014 0.000 3.806 57 I HA 0.364 4.534 4.170 -0.000 0.000 0.321 57 I C 0.937 177.064 176.117 0.017 0.000 1.315 57 I CA 0.458 61.766 61.300 0.012 0.000 1.148 57 I CB 0.108 38.113 38.000 0.007 0.000 1.028 57 I HN 0.154 nan 8.210 nan 0.000 0.415 58 G N 1.967 110.782 108.800 0.026 0.000 2.147 58 G HA2 -0.202 3.757 3.960 -0.000 0.000 0.244 58 G HA3 -0.202 3.757 3.960 -0.000 0.000 0.244 58 G C 0.104 175.031 174.900 0.044 0.000 1.005 58 G CA -0.129 44.990 45.100 0.032 0.000 0.713 58 G HN 0.374 nan 8.290 nan 0.000 0.515 59 I N 1.696 122.299 120.570 0.055 0.000 2.683 59 I HA 0.278 4.448 4.170 -0.000 0.000 0.286 59 I C 1.724 177.917 176.117 0.126 0.000 1.175 59 I CA 0.297 61.645 61.300 0.080 0.000 1.429 59 I CB -0.227 37.834 38.000 0.102 0.000 1.371 59 I HN 0.225 nan 8.210 nan 0.000 0.569 60 G N 4.434 113.344 108.800 0.182 0.000 2.630 60 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.236 60 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.236 60 G C 0.872 175.876 174.900 0.173 0.000 1.248 60 G CA -0.208 45.010 45.100 0.196 0.000 0.844 60 G HN 0.768 nan 8.290 nan 0.000 0.588 61 E N 0.782 121.041 120.200 0.098 0.000 2.118 61 E HA -0.133 4.217 4.350 -0.000 0.000 0.195 61 E C 2.702 179.311 176.600 0.016 0.000 0.992 61 E CA 1.856 58.290 56.400 0.057 0.000 0.804 61 E CB -0.276 29.443 29.700 0.033 0.000 0.741 61 E HN 0.521 nan 8.360 nan 0.000 0.458 62 A N -0.600 122.190 122.820 -0.050 0.000 1.902 62 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 62 A C 1.922 179.345 177.584 -0.269 0.000 1.181 62 A CA 1.567 53.475 52.037 -0.215 0.000 0.623 62 A CB -0.871 17.898 19.000 -0.385 0.000 0.818 62 A HN 0.405 nan 8.150 nan 0.000 0.443 63 Y N 0.102 120.433 120.300 0.051 0.000 2.373 63 Y HA -0.000 4.550 4.550 -0.000 0.000 0.293 63 Y C 2.135 178.084 175.900 0.082 0.000 1.129 63 Y CA 0.874 59.016 58.100 0.071 0.000 1.226 63 Y CB -0.388 38.115 38.460 0.071 0.000 1.000 63 Y HN 0.168 nan 8.280 nan 0.000 0.549 64 L N -0.510 120.822 121.223 0.181 0.000 2.017 64 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 64 L C 1.959 178.890 176.870 0.101 0.000 1.073 64 L CA 1.365 56.292 54.840 0.144 0.000 0.745 64 L CB -0.560 41.566 42.059 0.113 0.000 0.894 64 L HN 0.150 nan 8.230 nan 0.000 0.432 65 D N 0.210 120.638 120.400 0.047 0.000 2.116 65 D HA -0.185 4.454 4.640 -0.000 0.000 0.193 65 D C 2.200 178.501 176.300 0.001 0.000 0.998 65 D CA 1.163 55.166 54.000 0.004 0.000 0.836 65 D CB -0.181 40.596 40.800 -0.039 0.000 0.951 65 D HN 0.057 nan 8.370 nan 0.000 0.449 66 L N 0.613 121.845 121.223 0.015 0.000 2.043 66 L HA -0.143 4.197 4.340 -0.000 0.000 0.212 66 L C 2.513 179.463 176.870 0.132 0.000 1.075 66 L CA 1.111 55.972 54.840 0.034 0.000 0.752 66 L CB -0.983 41.153 42.059 0.129 0.000 0.891 66 L HN 0.128 nan 8.230 nan 0.000 0.432 67 L N -1.342 119.996 121.223 0.192 0.000 2.046 67 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 67 L C 2.472 179.419 176.870 0.129 0.000 1.077 67 L CA 1.333 56.298 54.840 0.208 0.000 0.747 67 L CB -1.069 41.120 42.059 0.217 0.000 0.896 67 L HN 0.409 nan 8.230 nan 0.000 0.432 68 G N 0.193 109.043 108.800 0.084 0.000 2.418 68 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.217 68 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.217 68 G C 1.566 176.451 174.900 -0.026 0.000 1.158 68 G CA 0.663 45.784 45.100 0.036 0.000 0.771 68 G HN 0.277 nan 8.290 nan 0.000 0.545 69 I N -0.973 119.550 120.570 -0.078 0.000 2.179 69 I HA -0.188 3.982 4.170 -0.000 0.000 0.242 69 I C 2.633 178.630 176.117 -0.199 0.000 1.088 69 I CA 1.151 62.333 61.300 -0.197 0.000 1.357 69 I CB -0.314 37.505 38.000 -0.302 0.000 1.051 69 I HN 0.275 nan 8.210 nan 0.000 0.409 70 W N 0.787 122.054 121.300 -0.053 0.000 2.358 70 W HA -0.170 4.490 4.660 -0.000 0.000 0.303 70 W C 2.801 179.257 176.519 -0.105 0.000 1.208 70 W CA 1.006 58.312 57.345 -0.064 0.000 1.274 70 W CB -0.244 29.177 29.460 -0.066 0.000 1.138 70 W HN 0.091 nan 8.180 nan 0.000 0.515 71 A N 0.284 123.164 122.820 0.100 0.000 1.902 71 A HA -0.272 4.048 4.320 -0.000 0.000 0.217 71 A C 2.018 179.570 177.584 -0.053 0.000 1.181 71 A CA 2.473 54.503 52.037 -0.010 0.000 0.623 71 A CB -1.390 17.599 19.000 -0.018 0.000 0.818 71 A HN 0.284 nan 8.150 nan 0.000 0.443 72 S N -0.341 115.308 115.700 -0.084 0.000 2.419 72 S HA -0.153 4.317 4.470 -0.000 0.000 0.233 72 S C 1.931 176.414 174.600 -0.195 0.000 1.016 72 S CA 1.206 59.307 58.200 -0.165 0.000 0.974 72 S CB -0.386 62.706 63.200 -0.181 0.000 0.786 72 S HN 0.616 nan 8.310 nan 0.000 0.492 73 R N 0.111 120.541 120.500 -0.117 0.000 2.093 73 R HA 0.195 4.535 4.340 -0.000 0.000 0.224 73 R C 2.301 178.571 176.300 -0.051 0.000 1.101 73 R CA 0.966 56.992 56.100 -0.123 0.000 0.979 73 R CB -0.583 29.721 30.300 0.006 0.000 0.877 73 R HN 0.368 nan 8.270 nan 0.000 0.441 74 L N 1.622 122.880 121.223 0.059 0.000 2.042 74 L HA -0.210 4.130 4.340 -0.000 0.000 0.210 74 L C 1.222 178.039 176.870 -0.089 0.000 1.076 74 L CA 1.897 56.780 54.840 0.071 0.000 0.749 74 L CB -0.558 41.513 42.059 0.020 0.000 0.893 74 L HN 0.170 nan 8.230 nan 0.000 0.432 75 N N -0.885 117.653 118.700 -0.270 0.000 2.188 75 N HA -0.146 4.594 4.740 -0.000 0.000 0.184 75 N C 1.850 177.092 175.510 -0.447 0.000 1.018 75 N CA 0.947 53.654 53.050 -0.573 0.000 0.858 75 N CB -0.234 37.604 38.487 -1.082 0.000 0.989 75 N HN 0.518 nan 8.380 nan 0.000 0.426 76 A N 0.695 123.293 122.820 -0.370 0.000 1.883 76 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 76 A C 1.695 179.033 177.584 -0.410 0.000 1.186 76 A CA 1.285 53.105 52.037 -0.362 0.000 0.624 76 A CB -0.918 17.827 19.000 -0.424 0.000 0.822 76 A HN 0.311 nan 8.150 nan 0.000 0.444 77 Y N -0.811 119.290 120.300 -0.332 0.000 2.181 77 Y HA -0.150 4.400 4.550 -0.000 0.000 0.288 77 Y C 2.257 177.763 175.900 -0.658 0.000 1.146 77 Y CA 1.345 59.065 58.100 -0.632 0.000 1.164 77 Y CB -0.668 37.416 38.460 -0.627 0.000 0.982 77 Y HN 0.338 nan 8.280 nan 0.000 0.515 78 L N -0.602 120.532 121.223 -0.148 0.000 1.989 78 L HA -0.191 4.149 4.340 -0.000 0.000 0.211 78 L C 2.228 179.152 176.870 0.089 0.000 1.071 78 L CA 1.612 56.471 54.840 0.031 0.000 0.749 78 L CB -1.032 41.070 42.059 0.071 0.000 0.890 78 L HN 0.041 nan 8.230 nan 0.000 0.431 79 V N -0.237 119.717 119.914 0.066 0.000 2.287 79 V HA -0.369 3.751 4.120 -0.000 0.000 0.248 79 V C 2.613 178.757 176.094 0.083 0.000 1.053 79 V CA 2.320 64.700 62.300 0.132 0.000 1.027 79 V CB -0.649 31.252 31.823 0.129 0.000 0.646 79 V HN 0.666 nan 8.190 nan 0.000 0.447 80 M N -0.480 119.109 119.600 -0.018 0.000 2.080 80 M HA -0.223 4.257 4.480 -0.000 0.000 0.260 80 M C 2.219 178.634 176.300 0.191 0.000 1.068 80 M CA 2.239 57.551 55.300 0.020 0.000 1.109 80 M CB -0.366 32.165 32.600 -0.114 0.000 1.342 80 M HN 0.323 nan 8.290 nan 0.000 0.405 81 F N 0.251 120.269 119.950 0.113 0.000 2.250 81 F HA -0.221 4.305 4.527 -0.000 0.000 0.301 81 F C 2.695 178.543 175.800 0.081 0.000 1.077 81 F CA 0.913 58.971 58.000 0.097 0.000 1.348 81 F CB -0.401 38.659 39.000 0.100 0.000 1.040 81 F HN 0.442 nan 8.300 nan 0.000 0.509 82 S N 0.015 115.879 115.700 0.274 0.000 2.527 82 S HA 0.016 4.486 4.470 -0.000 0.000 0.222 82 S C 0.909 175.596 174.600 0.145 0.000 0.985 82 S CA 0.196 58.507 58.200 0.185 0.000 0.921 82 S CB -0.556 62.747 63.200 0.171 0.000 0.772 82 S HN 0.361 nan 8.310 nan 0.000 0.529 83 L N 2.271 123.584 121.223 0.150 0.000 3.035 83 L HA 0.238 4.578 4.340 -0.000 0.000 0.232 83 L C 0.728 177.665 176.870 0.113 0.000 1.341 83 L CA -0.670 54.241 54.840 0.118 0.000 1.177 83 L CB -0.556 41.570 42.059 0.112 0.000 1.555 83 L HN 0.145 nan 8.230 nan 0.000 0.473 84 Q N 0.764 120.627 119.800 0.106 0.000 2.543 84 Q HA -0.328 4.012 4.340 -0.000 0.000 0.473 84 Q C 0.715 176.766 176.000 0.085 0.000 0.594 84 Q CA 2.061 57.915 55.803 0.084 0.000 0.955 84 Q CB -0.535 28.239 28.738 0.060 0.000 2.600 84 Q HN 0.414 nan 8.270 nan 0.000 1.052 85 D N 0.243 120.682 120.400 0.065 0.000 2.340 85 D HA 0.135 4.775 4.640 -0.000 0.000 0.220 85 D C 1.855 178.197 176.300 0.070 0.000 1.039 85 D CA 0.091 54.129 54.000 0.063 0.000 0.866 85 D CB -0.108 40.718 40.800 0.044 0.000 0.913 85 D HN 0.222 nan 8.370 nan 0.000 0.523 86 L N 0.160 121.427 121.223 0.072 0.000 2.131 86 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 86 L C 1.069 177.991 176.870 0.086 0.000 1.092 86 L CA 0.585 55.467 54.840 0.070 0.000 0.759 86 L CB -0.009 42.091 42.059 0.068 0.000 0.903 86 L HN -0.041 nan 8.230 nan 0.000 0.435 87 A N -1.909 120.976 122.820 0.108 0.000 2.306 87 A HA 0.295 4.615 4.320 -0.000 0.000 0.330 87 A C -1.213 176.474 177.584 0.172 0.000 1.146 87 A CA -0.421 51.698 52.037 0.136 0.000 0.827 87 A CB 0.284 19.361 19.000 0.129 0.000 1.178 87 A HN 0.123 nan 8.150 nan 0.000 0.490 88 Y N 2.747 123.100 120.300 0.090 0.000 2.436 88 Y HA 0.236 4.786 4.550 -0.000 0.000 0.336 88 Y C 0.601 176.598 175.900 0.162 0.000 1.049 88 Y CA -0.895 57.279 58.100 0.123 0.000 1.294 88 Y CB 0.593 39.141 38.460 0.146 0.000 1.179 88 Y HN 0.542 nan 8.280 nan 0.000 0.520 89 M N 7.839 127.224 119.600 -0.358 0.000 3.763 89 M HA 0.015 4.495 4.480 -0.000 0.000 0.183 89 M C -0.546 175.648 176.300 -0.176 0.000 1.544 89 M CA 0.858 56.053 55.300 -0.176 0.000 1.722 89 M CB -2.091 30.483 32.600 -0.043 0.000 1.155 89 M HN 0.653 nan 8.290 nan 0.000 0.528 90 H N -0.810 118.087 119.070 -0.288 0.000 3.029 90 H HA 0.342 4.898 4.556 -0.000 0.000 0.358 90 H C -1.739 173.600 175.328 0.018 0.000 1.129 90 H CA -0.436 55.569 56.048 -0.073 0.000 1.230 90 H CB 2.093 31.809 29.762 -0.077 0.000 1.827 90 H HN -0.036 nan 8.280 nan 0.000 0.530 91 V N 7.607 127.149 119.914 -0.620 0.000 2.288 91 V HA 0.187 4.307 4.120 -0.000 0.000 0.266 91 V C -1.941 173.830 176.094 -0.538 0.000 1.048 91 V CA -1.357 60.617 62.300 -0.542 0.000 0.842 91 V CB 0.642 31.996 31.823 -0.781 0.000 1.064 91 V HN 0.580 nan 8.190 nan 0.000 0.472 92 P HA 0.017 nan 4.420 nan 0.000 0.265 92 P C -0.217 177.119 177.300 0.060 0.000 1.187 92 P CA 0.240 63.348 63.100 0.012 0.000 0.766 92 P CB 0.784 32.630 31.700 0.244 0.000 0.820 93 Q N 0.375 120.191 119.800 0.027 0.000 2.194 93 Q HA 0.192 4.532 4.340 -0.000 0.000 0.214 93 Q C 0.322 176.236 176.000 -0.143 0.000 0.838 93 Q CA -0.099 55.700 55.803 -0.006 0.000 0.972 93 Q CB 0.402 29.104 28.738 -0.059 0.000 1.131 93 Q HN 0.614 nan 8.270 nan 0.000 0.498 94 S N -1.214 114.206 115.700 -0.465 0.000 2.565 94 S HA 0.268 4.738 4.470 -0.000 0.000 0.269 94 S C 0.107 173.967 174.600 -1.233 0.000 1.153 94 S CA -0.832 56.793 58.200 -0.959 0.000 0.835 94 S CB 1.162 64.118 63.200 -0.406 0.000 1.122 94 S HN 0.106 nan 8.310 nan 0.000 0.462 95 L N 1.546 121.990 121.223 -1.298 0.000 2.042 95 L HA 0.002 4.342 4.340 -0.000 0.000 0.210 95 L C 2.382 179.134 176.870 -0.197 0.000 1.076 95 L CA 2.086 56.573 54.840 -0.588 0.000 0.749 95 L CB -0.821 41.079 42.059 -0.265 0.000 0.893 95 L HN 0.914 nan 8.230 nan 0.000 0.432 96 E N -0.494 119.584 120.200 -0.204 0.000 2.085 96 E HA -0.284 4.066 4.350 -0.000 0.000 0.194 96 E C 2.096 178.666 176.600 -0.049 0.000 0.994 96 E CA 1.722 58.066 56.400 -0.092 0.000 0.801 96 E CB -0.196 29.450 29.700 -0.090 0.000 0.743 96 E HN 0.649 nan 8.360 nan 0.000 0.453 97 E N -0.033 120.132 120.200 -0.059 0.000 2.106 97 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 97 E C 1.771 178.407 176.600 0.061 0.000 0.984 97 E CA 0.490 56.906 56.400 0.027 0.000 0.806 97 E CB -0.113 29.636 29.700 0.082 0.000 0.750 97 E HN 0.175 nan 8.360 nan 0.000 0.458 98 F N 1.446 121.381 119.950 -0.024 0.000 2.095 98 F HA -0.209 4.318 4.527 -0.000 0.000 0.298 98 F C 1.963 177.800 175.800 0.062 0.000 1.104 98 F CA 1.375 59.413 58.000 0.063 0.000 1.232 98 F CB -0.154 38.895 39.000 0.083 0.000 0.987 98 F HN -0.072 nan 8.300 nan 0.000 0.475 99 I N 0.073 120.679 120.570 0.060 0.000 2.248 99 I HA -0.362 3.808 4.170 -0.000 0.000 0.248 99 I C 2.536 178.596 176.117 -0.096 0.000 1.107 99 I CA 1.800 63.106 61.300 0.009 0.000 1.373 99 I CB -0.558 37.470 38.000 0.047 0.000 1.055 99 I HN 0.384 nan 8.210 nan 0.000 0.418 100 Q N 0.693 120.417 119.800 -0.127 0.000 2.020 100 Q HA -0.220 4.120 4.340 -0.000 0.000 0.198 100 Q C 1.700 177.429 176.000 -0.452 0.000 0.974 100 Q CA 1.738 57.418 55.803 -0.204 0.000 0.829 100 Q CB 0.126 28.794 28.738 -0.116 0.000 0.894 100 Q HN 0.399 nan 8.270 nan 0.000 0.433 101 D N -0.171 119.996 120.400 -0.388 0.000 2.178 101 D HA -0.196 4.444 4.640 -0.000 0.000 0.201 101 D C 1.244 177.164 176.300 -0.634 0.000 0.980 101 D CA 0.682 54.338 54.000 -0.573 0.000 0.842 101 D CB -0.477 40.311 40.800 -0.021 0.000 0.948 101 D HN 0.480 nan 8.370 nan 0.000 0.472 102 W N 1.385 122.253 121.300 -0.720 0.000 2.465 102 W HA -0.121 4.539 4.660 -0.000 0.000 0.268 102 W C 1.600 177.879 176.519 -0.401 0.000 1.242 102 W CA 0.773 57.770 57.345 -0.580 0.000 1.248 102 W CB 0.133 29.200 29.460 -0.656 0.000 1.118 102 W HN -0.076 nan 8.180 nan 0.000 0.587 103 S N -0.234 115.226 115.700 -0.401 0.000 2.400 103 S HA -0.237 4.232 4.470 -0.000 0.000 0.232 103 S C 1.001 175.422 174.600 -0.299 0.000 1.025 103 S CA 1.482 59.487 58.200 -0.326 0.000 0.993 103 S CB -0.750 62.281 63.200 -0.282 0.000 0.808 103 S HN 0.491 nan 8.310 nan 0.000 0.478 104 H N 0.486 119.330 119.070 -0.377 0.000 2.567 104 H HA 0.165 4.721 4.556 -0.000 0.000 0.276 104 H C 1.793 176.941 175.328 -0.299 0.000 1.016 104 H CA -0.011 55.828 56.048 -0.349 0.000 1.186 104 H CB -0.302 29.150 29.762 -0.517 0.000 1.351 104 H HN 0.512 nan 8.280 nan 0.000 0.605 105 G N 0.763 109.376 108.800 -0.312 0.000 2.166 105 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.260 105 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.260 105 G C 0.244 174.978 174.900 -0.276 0.000 0.986 105 G CA 0.586 45.487 45.100 -0.332 0.000 0.683 105 G HN 0.396 nan 8.290 nan 0.000 0.527 106 K N -0.905 119.359 120.400 -0.226 0.000 2.303 106 K HA 0.669 4.989 4.320 -0.000 0.000 0.233 106 K C 0.507 177.040 176.600 -0.112 0.000 1.046 106 K CA -0.996 55.233 56.287 -0.097 0.000 0.895 106 K CB 1.788 34.324 32.500 0.060 0.000 1.220 106 K HN -0.002 nan 8.250 nan 0.000 0.470 107 V N 1.746 121.673 119.914 0.021 0.000 2.740 107 V HA 0.061 4.181 4.120 -0.000 0.000 0.303 107 V C -0.167 176.041 176.094 0.191 0.000 1.054 107 V CA -0.173 62.193 62.300 0.110 0.000 1.106 107 V CB 1.012 32.911 31.823 0.127 0.000 0.957 107 V HN 0.347 nan 8.190 nan 0.000 0.486 108 V N 5.343 125.448 119.914 0.318 0.000 2.487 108 V HA 0.422 4.542 4.120 -0.000 0.000 0.298 108 V C -0.246 176.031 176.094 0.304 0.000 1.028 108 V CA -0.579 61.923 62.300 0.337 0.000 0.860 108 V CB 1.884 33.943 31.823 0.394 0.000 0.991 108 V HN 0.598 nan 8.190 nan 0.000 0.427 109 V N 4.113 124.122 119.914 0.158 0.000 2.398 109 V HA 0.619 4.739 4.120 -0.000 0.000 0.286 109 V C 0.278 176.362 176.094 -0.016 0.000 1.026 109 V CA -0.151 62.178 62.300 0.049 0.000 0.868 109 V CB 1.758 33.555 31.823 -0.043 0.000 0.982 109 V HN 0.970 nan 8.190 nan 0.000 0.443 110 T N 2.948 117.478 114.554 -0.040 0.000 2.930 110 T HA 0.790 5.140 4.350 -0.000 0.000 0.290 110 T C 0.421 174.982 174.700 -0.231 0.000 1.052 110 T CA -0.081 61.958 62.100 -0.102 0.000 1.017 110 T CB 2.113 70.933 68.868 -0.081 0.000 1.137 110 T HN 0.902 nan 8.240 nan 0.000 0.511 111 G N -0.263 108.377 108.800 -0.266 0.000 3.211 111 G HA2 0.692 4.652 3.960 -0.000 0.000 0.167 111 G HA3 0.692 4.652 3.960 -0.000 0.000 0.167 111 G C 0.269 174.935 174.900 -0.389 0.000 1.212 111 G CA -0.387 44.533 45.100 -0.300 0.000 0.928 111 G HN 0.907 nan 8.290 nan 0.000 0.607 112 G N -1.700 106.903 108.800 -0.328 0.000 2.651 112 G HA2 0.414 4.373 3.960 -0.000 0.000 0.260 112 G HA3 0.414 4.373 3.960 -0.000 0.000 0.260 112 G C -0.281 174.538 174.900 -0.135 0.000 1.216 112 G CA -0.045 44.860 45.100 -0.325 0.000 0.913 112 G HN 0.197 nan 8.290 nan 0.000 0.535 113 F N -1.490 118.337 119.950 -0.204 0.000 2.347 113 F HA 0.371 4.898 4.527 -0.000 0.000 0.266 113 F C 0.971 176.670 175.800 -0.169 0.000 0.884 113 F CA 0.068 57.960 58.000 -0.180 0.000 1.123 113 F CB -0.128 38.786 39.000 -0.142 0.000 1.098 113 F HN 0.411 nan 8.300 nan 0.000 0.803 114 Q N 0.486 120.339 119.800 0.087 0.000 2.389 114 Q HA 0.418 4.758 4.340 -0.000 0.000 0.277 114 Q C -2.865 173.109 176.000 -0.044 0.000 1.082 114 Q CA -2.048 53.751 55.803 -0.006 0.000 0.810 114 Q CB 2.932 31.674 28.738 0.007 0.000 1.374 114 Q HN -0.158 nan 8.270 nan 0.000 0.422 115 P HA 0.120 nan 4.420 nan 0.000 0.270 115 P C 0.097 177.364 177.300 -0.055 0.000 1.227 115 P CA 1.346 64.404 63.100 -0.071 0.000 0.788 115 P CB 0.451 32.094 31.700 -0.095 0.000 0.926 116 G N -0.833 107.938 108.800 -0.048 0.000 2.176 116 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.253 116 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.253 116 G C 0.062 174.938 174.900 -0.041 0.000 0.979 116 G CA 0.545 45.622 45.100 -0.038 0.000 0.641 116 G HN 0.798 nan 8.290 nan 0.000 0.530 117 Q N -0.686 119.081 119.800 -0.054 0.000 2.882 117 Q HA 0.790 5.130 4.340 -0.000 0.000 0.315 117 Q C -0.208 175.733 176.000 -0.098 0.000 1.004 117 Q CA -0.107 55.654 55.803 -0.069 0.000 0.777 117 Q CB 1.444 30.141 28.738 -0.068 0.000 1.506 117 Q HN 0.927 nan 8.270 nan 0.000 0.489 118 S N -1.265 114.360 115.700 -0.126 0.000 2.709 118 S HA 0.359 4.829 4.470 -0.000 0.000 0.302 118 S C 0.771 175.245 174.600 -0.210 0.000 1.127 118 S CA 0.063 58.161 58.200 -0.170 0.000 0.905 118 S CB 1.175 64.267 63.200 -0.181 0.000 1.151 118 S HN 0.782 nan 8.310 nan 0.000 0.510 119 T N -1.349 113.061 114.554 -0.241 0.000 2.977 119 T HA -0.015 4.334 4.350 -0.000 0.000 0.271 119 T C 1.902 176.449 174.700 -0.256 0.000 1.105 119 T CA 1.052 62.984 62.100 -0.281 0.000 1.116 119 T CB -0.924 67.789 68.868 -0.257 0.000 0.878 119 T HN 0.908 nan 8.240 nan 0.000 0.509 120 A N 2.176 124.873 122.820 -0.205 0.000 1.865 120 A HA 0.236 4.555 4.320 -0.000 0.000 0.217 120 A C 2.878 180.356 177.584 -0.177 0.000 1.191 120 A CA 1.942 53.877 52.037 -0.170 0.000 0.623 120 A CB -1.518 17.402 19.000 -0.133 0.000 0.826 120 A HN 0.709 nan 8.150 nan 0.000 0.444 121 A N -0.621 122.098 122.820 -0.167 0.000 1.908 121 A HA -0.056 4.264 4.320 -0.000 0.000 0.218 121 A C 2.248 179.715 177.584 -0.195 0.000 1.181 121 A CA 1.991 53.939 52.037 -0.148 0.000 0.627 121 A CB -1.041 17.890 19.000 -0.116 0.000 0.818 121 A HN 0.447 nan 8.150 nan 0.000 0.445 122 V N -0.215 119.518 119.914 -0.302 0.000 2.343 122 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 122 V C 3.058 178.894 176.094 -0.431 0.000 1.051 122 V CA 1.976 63.975 62.300 -0.501 0.000 1.036 122 V CB -1.307 29.999 31.823 -0.862 0.000 0.654 122 V HN 0.635 nan 8.190 nan 0.000 0.451 123 A N 0.003 122.611 122.820 -0.353 0.000 1.908 123 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 123 A C 2.435 179.864 177.584 -0.258 0.000 1.181 123 A CA 2.247 54.101 52.037 -0.304 0.000 0.627 123 A CB -0.823 18.040 19.000 -0.229 0.000 0.818 123 A HN 0.575 nan 8.150 nan 0.000 0.445 124 A N -0.213 122.486 122.820 -0.202 0.000 1.858 124 A HA -0.057 4.263 4.320 -0.000 0.000 0.216 124 A C 2.194 179.678 177.584 -0.168 0.000 1.190 124 A CA 1.536 53.477 52.037 -0.160 0.000 0.617 124 A CB -0.734 18.194 19.000 -0.121 0.000 0.827 124 A HN 0.468 nan 8.150 nan 0.000 0.443 125 L N -0.620 120.510 121.223 -0.155 0.000 1.990 125 L HA -0.218 4.122 4.340 -0.000 0.000 0.213 125 L C 2.549 179.301 176.870 -0.197 0.000 1.072 125 L CA 1.507 56.278 54.840 -0.116 0.000 0.755 125 L CB -0.689 41.362 42.059 -0.013 0.000 0.889 125 L HN 0.253 nan 8.230 nan 0.000 0.432 126 V N -0.132 119.579 119.914 -0.338 0.000 2.392 126 V HA -0.320 3.800 4.120 -0.000 0.000 0.249 126 V C 2.663 178.428 176.094 -0.547 0.000 1.059 126 V CA 1.809 63.698 62.300 -0.685 0.000 1.051 126 V CB -0.730 30.472 31.823 -1.035 0.000 0.658 126 V HN 0.511 nan 8.190 nan 0.000 0.455 127 A N -0.517 122.085 122.820 -0.363 0.000 1.873 127 A HA -0.253 4.067 4.320 -0.000 0.000 0.215 127 A C 2.287 179.752 177.584 -0.198 0.000 1.186 127 A CA 1.861 53.741 52.037 -0.261 0.000 0.616 127 A CB -0.482 18.409 19.000 -0.183 0.000 0.823 127 A HN 0.629 nan 8.150 nan 0.000 0.442 128 E N -0.020 120.082 120.200 -0.164 0.000 2.051 128 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 128 E C 2.084 178.621 176.600 -0.106 0.000 0.991 128 E CA 1.135 57.468 56.400 -0.112 0.000 0.799 128 E CB -0.279 29.367 29.700 -0.090 0.000 0.748 128 E HN 0.502 nan 8.360 nan 0.000 0.449 129 A N 0.722 123.467 122.820 -0.125 0.000 1.972 129 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 129 A C 2.200 179.725 177.584 -0.098 0.000 1.169 129 A CA 1.709 53.700 52.037 -0.078 0.000 0.635 129 A CB -0.407 18.574 19.000 -0.031 0.000 0.810 129 A HN 0.397 nan 8.150 nan 0.000 0.446 130 S N -1.823 113.748 115.700 -0.216 0.000 2.605 130 S HA 0.264 4.734 4.470 -0.000 0.000 0.217 130 S C 0.581 175.113 174.600 -0.114 0.000 0.958 130 S CA 0.631 58.632 58.200 -0.333 0.000 0.919 130 S CB -0.327 62.367 63.200 -0.843 0.000 0.780 130 S HN 0.664 nan 8.310 nan 0.000 0.507 131 S N 0.923 116.576 115.700 -0.078 0.000 3.641 131 S HA -0.142 4.328 4.470 -0.000 0.000 0.346 131 S C 0.094 174.675 174.600 -0.031 0.000 1.074 131 S CA 0.581 58.761 58.200 -0.033 0.000 1.026 131 S CB -2.102 61.103 63.200 0.010 0.000 0.908 131 S HN 0.713 nan 8.310 nan 0.000 0.479 132 S N 0.635 116.297 115.700 -0.064 0.000 2.513 132 S HA 0.259 4.729 4.470 -0.000 0.000 0.276 132 S C 1.216 175.794 174.600 -0.036 0.000 1.254 132 S CA -0.754 57.421 58.200 -0.041 0.000 1.053 132 S CB 1.293 64.454 63.200 -0.066 0.000 0.958 132 S HN 0.429 nan 8.310 nan 0.000 0.491 133 K N 1.254 121.643 120.400 -0.017 0.000 2.400 133 K HA 0.077 4.397 4.320 -0.000 0.000 0.194 133 K C -0.036 176.562 176.600 -0.004 0.000 1.033 133 K CA 0.613 56.892 56.287 -0.013 0.000 1.021 133 K CB 0.309 32.804 32.500 -0.008 0.000 0.808 133 K HN 0.461 nan 8.250 nan 0.000 0.505 134 T N 1.188 115.749 114.554 0.011 0.000 2.886 134 T HA 0.373 4.723 4.350 -0.000 0.000 0.292 134 T C -1.515 173.183 174.700 -0.002 0.000 1.012 134 T CA -0.762 61.347 62.100 0.015 0.000 0.982 134 T CB 1.975 70.879 68.868 0.060 0.000 1.018 134 T HN -0.099 nan 8.240 nan 0.000 0.451 135 L N 4.044 125.250 121.223 -0.030 0.000 2.316 135 L HA 0.675 5.014 4.340 -0.000 0.000 0.280 135 L C -1.094 175.746 176.870 -0.049 0.000 1.006 135 L CA -0.637 54.171 54.840 -0.053 0.000 0.836 135 L CB 1.106 43.118 42.059 -0.079 0.000 1.221 135 L HN 0.473 nan 8.230 nan 0.000 0.418 136 V N 6.176 126.064 119.914 -0.042 0.000 2.385 136 V HA 0.330 4.450 4.120 -0.000 0.000 0.269 136 V C 0.031 176.091 176.094 -0.057 0.000 1.043 136 V CA -0.557 61.717 62.300 -0.045 0.000 0.906 136 V CB 1.342 33.145 31.823 -0.033 0.000 0.995 136 V HN 0.520 nan 8.190 nan 0.000 0.467 137 V N 5.363 125.241 119.914 -0.059 0.000 2.288 137 V HA 0.470 4.590 4.120 -0.000 0.000 0.266 137 V C 0.737 176.809 176.094 -0.036 0.000 1.048 137 V CA -0.421 61.846 62.300 -0.056 0.000 0.842 137 V CB 1.140 32.926 31.823 -0.062 0.000 1.064 137 V HN 0.932 nan 8.190 nan 0.000 0.472 138 A N 3.934 126.744 122.820 -0.018 0.000 2.343 138 A HA 0.611 4.931 4.320 -0.000 0.000 0.305 138 A C 0.355 178.026 177.584 0.144 0.000 1.308 138 A CA 0.022 52.081 52.037 0.037 0.000 0.949 138 A CB 0.480 19.499 19.000 0.032 0.000 1.148 138 A HN 0.662 nan 8.150 nan 0.000 0.545 139 T N 0.446 115.037 114.554 0.061 0.000 2.919 139 T HA 0.281 4.631 4.350 -0.000 0.000 0.282 139 T C 1.441 175.952 174.700 -0.315 0.000 1.020 139 T CA -0.026 62.116 62.100 0.070 0.000 0.994 139 T CB 0.681 69.559 68.868 0.017 0.000 1.180 139 T HN 0.770 nan 8.240 nan 0.000 0.566 140 N N 0.177 118.686 118.700 -0.318 0.000 2.467 140 N HA 0.067 4.806 4.740 -0.000 0.000 0.184 140 N C 0.518 175.844 175.510 -0.307 0.000 1.106 140 N CA -0.117 52.547 53.050 -0.644 0.000 0.892 140 N CB 0.187 38.560 38.487 -0.190 0.000 0.969 140 N HN 0.141 nan 8.380 nan 0.000 0.454 141 V N 1.151 120.971 119.914 -0.156 0.000 3.403 141 V HA 0.052 4.172 4.120 -0.000 0.000 0.305 141 V C 0.476 176.521 176.094 -0.081 0.000 1.060 141 V CA -0.052 62.220 62.300 -0.046 0.000 1.053 141 V CB 1.507 33.336 31.823 0.009 0.000 1.198 141 V HN 0.065 nan 8.190 nan 0.000 0.447 142 D N -0.498 119.897 120.400 -0.008 0.000 2.366 142 D HA 0.383 5.023 4.640 -0.000 0.000 0.205 142 D C 0.622 176.856 176.300 -0.110 0.000 1.022 142 D CA 1.123 55.104 54.000 -0.032 0.000 0.868 142 D CB 0.782 41.615 40.800 0.056 0.000 0.953 142 D HN 0.749 nan 8.370 nan 0.000 0.514 143 G N -0.974 107.674 108.800 -0.252 0.000 2.586 143 G HA2 0.282 4.242 3.960 -0.000 0.000 0.105 143 G HA3 0.282 4.242 3.960 -0.000 0.000 0.105 143 G C -1.549 173.006 174.900 -0.574 0.000 1.129 143 G CA -0.452 44.451 45.100 -0.328 0.000 1.127 143 G HN -0.046 nan 8.290 nan 0.000 0.532 144 V N 0.554 120.121 119.914 -0.577 0.000 2.667 144 V HA 0.832 4.952 4.120 -0.000 0.000 0.308 144 V C -1.177 174.550 176.094 -0.613 0.000 1.048 144 V CA -0.630 61.340 62.300 -0.549 0.000 0.928 144 V CB 1.243 32.926 31.823 -0.233 0.000 1.004 144 V HN 0.626 nan 8.190 nan 0.000 0.444 145 Y N 0.717 121.014 120.300 -0.006 0.000 2.562 145 Y HA 0.381 4.931 4.550 -0.000 0.000 0.345 145 Y C 1.001 176.900 175.900 -0.001 0.000 1.045 145 Y CA -1.365 56.733 58.100 -0.003 0.000 1.028 145 Y CB 1.380 39.836 38.460 -0.006 0.000 1.297 145 Y HN 0.727 nan 8.280 nan 0.000 0.463 146 E N 0.910 121.204 120.200 0.156 0.000 2.482 146 E HA 0.015 4.365 4.350 -0.000 0.000 0.196 146 E C -0.841 175.807 176.600 0.080 0.000 1.047 146 E CA 0.753 57.204 56.400 0.084 0.000 0.869 146 E CB 0.180 29.915 29.700 0.058 0.000 0.836 146 E HN 0.658 nan 8.360 nan 0.000 0.520 147 K N 2.110 122.578 120.400 0.112 0.000 2.550 147 K HA 0.122 4.442 4.320 -0.000 0.000 0.252 147 K C -1.065 175.604 176.600 0.115 0.000 0.943 147 K CA -0.717 55.617 56.287 0.077 0.000 0.806 147 K CB 1.641 34.161 32.500 0.034 0.000 1.289 147 K HN 0.083 nan 8.250 nan 0.000 0.435 148 D N 3.534 123.996 120.400 0.104 0.000 2.443 148 D HA 0.097 4.737 4.640 -0.000 0.000 0.239 148 D C -1.796 174.522 176.300 0.030 0.000 1.136 148 D CA -0.671 53.409 54.000 0.134 0.000 0.879 148 D CB 0.627 41.480 40.800 0.089 0.000 1.195 148 D HN 0.186 nan 8.370 nan 0.000 0.443 154 D N -2.082 118.251 120.400 -0.112 0.000 2.495 154 D HA -0.183 4.457 4.640 -0.000 0.000 0.175 154 D C 0.162 176.386 176.300 -0.128 0.000 1.040 154 D CA 1.793 55.731 54.000 -0.103 0.000 1.049 154 D CB -1.792 38.970 40.800 -0.065 0.000 1.105 154 D HN 1.338 nan 8.370 nan 0.000 0.457 155 V N 0.616 120.433 119.914 -0.162 0.000 3.367 155 V HA 0.054 4.174 4.120 -0.000 0.000 0.304 155 V C 1.126 177.085 176.094 -0.225 0.000 1.131 155 V CA 1.113 63.314 62.300 -0.165 0.000 1.233 155 V CB 0.889 32.615 31.823 -0.162 0.000 1.021 155 V HN 0.383 nan 8.190 nan 0.000 0.497 156 K N 1.609 121.956 120.400 -0.088 0.000 2.185 156 K HA 0.608 4.928 4.320 -0.000 0.000 0.240 156 K C -0.743 175.999 176.600 0.237 0.000 0.983 156 K CA -0.894 55.389 56.287 -0.005 0.000 0.873 156 K CB 1.513 34.030 32.500 0.029 0.000 1.118 156 K HN 0.603 nan 8.250 nan 0.000 0.441 157 L N 4.838 126.259 121.223 0.330 0.000 2.278 157 L HA 0.339 4.679 4.340 -0.000 0.000 0.287 157 L C -0.666 176.304 176.870 0.166 0.000 1.072 157 L CA -0.486 54.606 54.840 0.420 0.000 0.819 157 L CB 0.360 42.636 42.059 0.362 0.000 1.176 157 L HN 0.579 nan 8.230 nan 0.000 0.435 158 I N 8.620 129.251 120.570 0.103 0.000 2.471 158 I HA 0.098 4.267 4.170 -0.000 0.000 0.294 158 I C -1.088 175.048 176.117 0.032 0.000 1.123 158 I CA -1.178 60.158 61.300 0.059 0.000 1.336 158 I CB 0.431 38.451 38.000 0.034 0.000 1.430 158 I HN 0.590 nan 8.210 nan 0.000 0.533 159 P HA -0.111 nan 4.420 nan 0.000 0.223 159 P C -0.082 177.282 177.300 0.107 0.000 1.151 159 P CA 1.340 64.511 63.100 0.118 0.000 0.787 159 P CB 0.248 32.076 31.700 0.213 0.000 0.788 160 H N -0.648 118.414 119.070 -0.013 0.000 3.017 160 H HA 0.525 5.081 4.556 -0.000 0.000 0.340 160 H C -0.017 175.303 175.328 -0.013 0.000 1.014 160 H CA -0.653 55.387 56.048 -0.014 0.000 1.341 160 H CB 1.224 30.981 29.762 -0.008 0.000 1.739 160 H HN -0.077 nan 8.280 nan 0.000 0.506 161 L N -0.398 120.856 121.223 0.051 0.000 2.357 161 L HA 0.926 5.266 4.340 -0.000 0.000 0.244 161 L C -0.669 176.207 176.870 0.011 0.000 1.115 161 L CA -1.154 53.703 54.840 0.029 0.000 0.919 161 L CB 2.095 44.156 42.059 0.004 0.000 1.532 161 L HN 0.610 nan 8.230 nan 0.000 0.416 162 T N -4.388 110.169 114.554 0.004 0.000 2.930 162 T HA 0.372 4.721 4.350 -0.000 0.000 0.290 162 T C 0.972 175.664 174.700 -0.013 0.000 1.052 162 T CA 0.088 62.186 62.100 -0.003 0.000 1.017 162 T CB 1.474 70.344 68.868 0.003 0.000 1.137 162 T HN 0.899 nan 8.240 nan 0.000 0.511 163 T N -1.083 113.461 114.554 -0.017 0.000 2.803 163 T HA -0.198 4.152 4.350 -0.000 0.000 0.269 163 T C 1.710 176.401 174.700 -0.015 0.000 1.052 163 T CA 1.249 63.336 62.100 -0.021 0.000 1.136 163 T CB -0.562 68.292 68.868 -0.023 0.000 0.864 163 T HN 0.637 nan 8.240 nan 0.000 0.467 164 Q N 0.399 120.193 119.800 -0.010 0.000 2.172 164 Q HA -0.106 4.234 4.340 -0.000 0.000 0.200 164 Q C 1.880 177.877 176.000 -0.004 0.000 0.964 164 Q CA 1.194 56.993 55.803 -0.007 0.000 0.855 164 Q CB -0.084 28.651 28.738 -0.005 0.000 0.918 164 Q HN 0.607 nan 8.270 nan 0.000 0.444 165 D N 0.600 120.998 120.400 -0.003 0.000 2.097 165 D HA -0.155 4.485 4.640 -0.000 0.000 0.197 165 D C 1.912 178.210 176.300 -0.003 0.000 0.984 165 D CA 0.661 54.661 54.000 -0.000 0.000 0.826 165 D CB -0.074 40.728 40.800 0.003 0.000 0.973 165 D HN 0.147 nan 8.370 nan 0.000 0.460 166 L N 1.450 122.666 121.223 -0.011 0.000 2.046 166 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 166 L C 2.288 179.152 176.870 -0.010 0.000 1.077 166 L CA 1.527 56.358 54.840 -0.015 0.000 0.747 166 L CB -0.266 41.778 42.059 -0.025 0.000 0.896 166 L HN -0.116 nan 8.230 nan 0.000 0.432 167 R N -0.141 120.353 120.500 -0.009 0.000 2.132 167 R HA -0.239 4.101 4.340 -0.000 0.000 0.233 167 R C 2.232 178.531 176.300 -0.002 0.000 1.125 167 R CA 2.366 58.462 56.100 -0.007 0.000 0.914 167 R CB -0.596 29.700 30.300 -0.007 0.000 0.845 167 R HN 0.405 nan 8.270 nan 0.000 0.431 168 K N 0.464 120.863 120.400 -0.000 0.000 2.015 168 K HA -0.184 4.135 4.320 -0.000 0.000 0.216 168 K C 2.212 178.816 176.600 0.006 0.000 1.052 168 K CA 1.861 58.150 56.287 0.003 0.000 0.937 168 K CB -0.445 32.058 32.500 0.004 0.000 0.719 168 K HN 0.210 nan 8.250 nan 0.000 0.446 169 I N 1.433 122.007 120.570 0.006 0.000 2.236 169 I HA -0.264 3.906 4.170 -0.000 0.000 0.249 169 I C 1.463 177.587 176.117 0.012 0.000 1.102 169 I CA 0.972 62.279 61.300 0.011 0.000 1.365 169 I CB -0.410 37.596 38.000 0.009 0.000 1.051 169 I HN 0.096 nan 8.210 nan 0.000 0.420 178 A N 0.732 123.577 122.820 0.043 0.000 2.567 178 A HA 0.335 4.655 4.320 -0.000 0.000 0.263 178 A C 1.352 178.986 177.584 0.083 0.000 1.030 178 A CA 2.027 54.095 52.037 0.052 0.000 0.833 178 A CB -0.554 18.481 19.000 0.057 0.000 0.924 178 A HN 1.236 nan 8.150 nan 0.000 0.518 179 G N 1.814 110.676 108.800 0.104 0.000 3.151 179 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.197 179 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.197 179 G C 0.492 175.581 174.900 0.315 0.000 1.682 179 G CA 0.052 45.270 45.100 0.196 0.000 1.205 179 G HN 1.454 nan 8.290 nan 0.000 0.510 180 T N 3.247 117.928 114.554 0.212 0.000 2.658 180 T HA 0.253 4.603 4.350 -0.000 0.000 0.252 180 T C 0.332 175.226 174.700 0.323 0.000 1.021 180 T CA 0.935 63.168 62.100 0.222 0.000 1.169 180 T CB 0.222 69.155 68.868 0.109 0.000 1.015 180 T HN 0.320 nan 8.240 nan 0.000 0.489 181 Y N 1.827 122.132 120.300 0.008 0.000 2.488 181 Y HA 0.639 5.189 4.550 -0.000 0.000 0.385 181 Y C 1.319 177.217 175.900 -0.004 0.000 1.371 181 Y CA -1.487 56.615 58.100 0.003 0.000 1.712 181 Y CB 0.649 39.117 38.460 0.013 0.000 1.715 181 Y HN 0.702 nan 8.280 nan 0.000 0.607 182 E N -1.550 118.751 120.200 0.169 0.000 2.373 182 E HA 0.114 4.464 4.350 -0.000 0.000 0.272 182 E C -0.065 176.567 176.600 0.053 0.000 1.231 182 E CA -0.507 55.940 56.400 0.077 0.000 0.906 182 E CB 0.487 30.203 29.700 0.027 0.000 1.397 182 E HN 0.363 nan 8.360 nan 0.000 0.410 183 L N 0.176 121.409 121.223 0.016 0.000 2.262 183 L HA 0.358 4.698 4.340 -0.000 0.000 0.197 183 L C 0.051 176.899 176.870 -0.037 0.000 1.073 183 L CA 0.694 55.531 54.840 -0.006 0.000 0.800 183 L CB 0.481 42.525 42.059 -0.024 0.000 0.987 183 L HN 0.291 nan 8.230 nan 0.000 0.470 184 L N 0.985 122.186 121.223 -0.038 0.000 2.372 184 L HA 0.263 4.603 4.340 -0.000 0.000 0.274 184 L C -1.075 175.770 176.870 -0.041 0.000 0.988 184 L CA -0.997 53.812 54.840 -0.052 0.000 0.833 184 L CB 1.651 43.679 42.059 -0.052 0.000 1.236 184 L HN 0.152 nan 8.230 nan 0.000 0.410 185 D N 3.875 124.246 120.400 -0.049 0.000 2.414 185 D HA 0.229 4.869 4.640 -0.000 0.000 0.251 185 D C -1.785 174.493 176.300 -0.037 0.000 1.252 185 D CA -1.660 52.317 54.000 -0.038 0.000 0.999 185 D CB 0.180 40.952 40.800 -0.047 0.000 1.093 185 D HN 0.183 nan 8.370 nan 0.000 0.515 186 P HA -0.208 nan 4.420 nan 0.000 0.215 186 P C 1.784 179.064 177.300 -0.034 0.000 1.157 186 P CA 0.922 64.005 63.100 -0.027 0.000 0.874 186 P CB 0.058 31.745 31.700 -0.021 0.000 0.790 187 L N 0.037 121.237 121.223 -0.039 0.000 2.042 187 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 187 L C 2.557 179.396 176.870 -0.052 0.000 1.076 187 L CA 2.127 56.942 54.840 -0.043 0.000 0.749 187 L CB -1.633 40.399 42.059 -0.044 0.000 0.893 187 L HN -0.069 nan 8.230 nan 0.000 0.432 188 A N -0.096 122.687 122.820 -0.062 0.000 1.883 188 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 188 A C 2.269 179.817 177.584 -0.061 0.000 1.186 188 A CA 2.265 54.258 52.037 -0.073 0.000 0.624 188 A CB -0.928 18.023 19.000 -0.083 0.000 0.822 188 A HN 0.525 nan 8.150 nan 0.000 0.444 189 I N -0.437 120.103 120.570 -0.050 0.000 2.179 189 I HA -0.285 3.885 4.170 -0.000 0.000 0.242 189 I C 2.562 178.656 176.117 -0.039 0.000 1.088 189 I CA 1.938 63.213 61.300 -0.042 0.000 1.357 189 I CB -0.360 37.619 38.000 -0.034 0.000 1.051 189 I HN 0.427 nan 8.210 nan 0.000 0.409 190 K N 1.339 121.717 120.400 -0.036 0.000 2.063 190 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 190 K C 2.140 178.719 176.600 -0.036 0.000 1.048 190 K CA 1.592 57.860 56.287 -0.032 0.000 0.928 190 K CB 0.043 32.525 32.500 -0.030 0.000 0.713 190 K HN 0.176 nan 8.250 nan 0.000 0.442 191 I N 1.578 122.121 120.570 -0.044 0.000 2.163 191 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 191 I C 2.580 178.667 176.117 -0.051 0.000 1.081 191 I CA 1.195 62.465 61.300 -0.050 0.000 1.353 191 I CB -1.241 36.722 38.000 -0.062 0.000 1.054 191 I HN 0.194 nan 8.210 nan 0.000 0.407 192 V N -0.982 118.899 119.914 -0.055 0.000 2.469 192 V HA -0.219 3.901 4.120 -0.000 0.000 0.251 192 V C 2.147 178.217 176.094 -0.041 0.000 1.064 192 V CA 1.581 63.850 62.300 -0.052 0.000 1.066 192 V CB -0.988 30.802 31.823 -0.055 0.000 0.667 192 V HN 0.380 nan 8.190 nan 0.000 0.461 193 E N 1.276 121.455 120.200 -0.036 0.000 2.016 193 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 193 E C 2.467 179.051 176.600 -0.026 0.000 0.985 193 E CA 1.513 57.897 56.400 -0.028 0.000 0.802 193 E CB -0.276 29.409 29.700 -0.025 0.000 0.762 193 E HN 0.793 nan 8.360 nan 0.000 0.448 194 R N 0.320 120.804 120.500 -0.027 0.000 2.127 194 R HA -0.015 4.325 4.340 -0.000 0.000 0.238 194 R C 1.614 177.898 176.300 -0.026 0.000 1.134 194 R CA 1.657 57.742 56.100 -0.025 0.000 0.975 194 R CB -0.161 30.124 30.300 -0.025 0.000 0.865 194 R HN -0.112 nan 8.270 nan 0.000 0.447 195 S N 0.212 115.893 115.700 -0.032 0.000 2.572 195 S HA 0.194 4.663 4.470 -0.000 0.000 0.228 195 S C -0.670 173.912 174.600 -0.030 0.000 0.963 195 S CA -0.449 57.732 58.200 -0.032 0.000 0.939 195 S CB 0.277 63.451 63.200 -0.042 0.000 0.804 195 S HN 0.318 nan 8.310 nan 0.000 0.480 196 K N 1.465 121.848 120.400 -0.027 0.000 3.730 196 K HA -0.182 4.138 4.320 -0.000 0.000 0.276 196 K C -0.841 175.743 176.600 -0.026 0.000 0.904 196 K CA 0.514 56.787 56.287 -0.023 0.000 0.741 196 K CB -1.599 30.891 32.500 -0.017 0.000 1.542 196 K HN 0.439 nan 8.250 nan 0.000 0.446 197 I N 1.762 122.312 120.570 -0.034 0.000 2.377 197 I HA 0.202 4.372 4.170 -0.000 0.000 0.293 197 I C 0.851 176.946 176.117 -0.035 0.000 0.987 197 I CA -0.831 60.446 61.300 -0.037 0.000 1.185 197 I CB 1.292 39.260 38.000 -0.053 0.000 1.341 197 I HN 0.259 nan 8.210 nan 0.000 0.455 198 R N 5.781 126.264 120.500 -0.029 0.000 2.410 198 R HA 0.637 4.977 4.340 -0.000 0.000 0.288 198 R C -1.502 174.772 176.300 -0.043 0.000 1.051 198 R CA -0.550 55.531 56.100 -0.033 0.000 1.021 198 R CB 1.234 31.519 30.300 -0.024 0.000 1.032 198 R HN 0.345 nan 8.270 nan 0.000 0.481 199 V N 5.405 125.286 119.914 -0.055 0.000 2.398 199 V HA 0.343 4.463 4.120 -0.000 0.000 0.286 199 V C 0.158 176.207 176.094 -0.076 0.000 1.026 199 V CA -0.739 61.523 62.300 -0.064 0.000 0.868 199 V CB 1.422 33.204 31.823 -0.069 0.000 0.982 199 V HN 0.715 nan 8.190 nan 0.000 0.443 200 I N 5.319 125.847 120.570 -0.071 0.000 2.330 200 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 200 I C -0.330 175.738 176.117 -0.082 0.000 1.025 200 I CA -0.551 60.700 61.300 -0.081 0.000 1.197 200 I CB 1.634 39.596 38.000 -0.063 0.000 1.358 200 I HN 0.302 nan 8.210 nan 0.000 0.467 201 V N 7.998 127.852 119.914 -0.099 0.000 2.461 201 V HA 0.440 4.560 4.120 -0.000 0.000 0.275 201 V C 0.206 176.241 176.094 -0.098 0.000 1.047 201 V CA -0.204 62.037 62.300 -0.099 0.000 0.955 201 V CB 1.100 32.848 31.823 -0.124 0.000 0.988 201 V HN 0.803 nan 8.190 nan 0.000 0.471 202 M N 2.989 122.541 119.600 -0.080 0.000 2.755 202 M HA 0.582 5.062 4.480 -0.000 0.000 0.273 202 M C -0.806 175.447 176.300 -0.078 0.000 1.278 202 M CA -0.656 54.601 55.300 -0.072 0.000 0.819 202 M CB 1.560 34.129 32.600 -0.052 0.000 1.694 202 M HN 0.268 nan 8.290 nan 0.000 0.460 203 N N 0.685 119.333 118.700 -0.086 0.000 2.472 203 N HA 0.186 4.926 4.740 -0.000 0.000 0.277 203 N C -0.111 175.352 175.510 -0.078 0.000 1.081 203 N CA -0.199 52.757 53.050 -0.157 0.000 0.973 203 N CB 0.813 39.214 38.487 -0.143 0.000 1.105 203 N HN 0.883 nan 8.380 nan 0.000 0.470 204 Y N 2.793 123.111 120.300 0.030 0.000 2.574 204 Y HA 0.083 4.632 4.550 -0.000 0.000 0.294 204 Y C 1.857 177.813 175.900 0.093 0.000 1.142 204 Y CA 0.336 58.465 58.100 0.049 0.000 1.314 204 Y CB -0.375 38.144 38.460 0.098 0.000 0.991 204 Y HN 0.421 nan 8.280 nan 0.000 0.555 205 R N 1.233 121.839 120.500 0.176 0.000 2.189 205 R HA 0.001 4.341 4.340 -0.000 0.000 0.223 205 R C 1.170 177.530 176.300 0.100 0.000 1.092 205 R CA 1.153 57.346 56.100 0.155 0.000 0.989 205 R CB -0.125 30.198 30.300 0.038 0.000 0.876 205 R HN 0.396 nan 8.270 nan 0.000 0.457 206 K N -0.051 120.388 120.400 0.065 0.000 2.437 206 K HA 0.152 4.472 4.320 -0.000 0.000 0.205 206 K C 1.011 177.635 176.600 0.039 0.000 1.026 206 K CA -0.132 56.178 56.287 0.038 0.000 1.153 206 K CB 0.370 32.875 32.500 0.010 0.000 0.863 206 K HN 0.089 nan 8.250 nan 0.000 0.502 207 L N 1.580 122.845 121.223 0.071 0.000 2.089 207 L HA -0.337 4.003 4.340 -0.000 0.000 0.213 207 L C 1.915 178.799 176.870 0.023 0.000 1.079 207 L CA 1.748 56.615 54.840 0.044 0.000 0.758 207 L CB -0.895 41.205 42.059 0.067 0.000 0.891 207 L HN 0.436 nan 8.230 nan 0.000 0.433 208 N N 0.514 119.234 118.700 0.035 0.000 2.137 208 N HA -0.251 4.489 4.740 -0.000 0.000 0.190 208 N C 1.482 176.993 175.510 0.001 0.000 1.017 208 N CA 1.402 54.464 53.050 0.020 0.000 0.859 208 N CB -0.424 38.079 38.487 0.026 0.000 1.002 208 N HN 0.250 nan 8.380 nan 0.000 0.428 209 R N -0.564 119.936 120.500 -0.000 0.000 2.752 209 R HA 0.213 4.553 4.340 -0.000 0.000 0.279 209 R C 0.788 177.071 176.300 -0.028 0.000 1.212 209 R CA -0.290 55.802 56.100 -0.013 0.000 1.169 209 R CB -0.228 30.068 30.300 -0.007 0.000 1.286 209 R HN 0.255 nan 8.270 nan 0.000 0.564 210 I N 0.792 121.340 120.570 -0.038 0.000 2.286 210 I HA -0.274 3.896 4.170 -0.000 0.000 0.248 210 I C 1.633 177.692 176.117 -0.096 0.000 1.115 210 I CA 1.508 62.772 61.300 -0.061 0.000 1.392 210 I CB 0.114 38.074 38.000 -0.066 0.000 1.065 210 I HN 0.173 nan 8.210 nan 0.000 0.418 211 I N 0.624 121.129 120.570 -0.108 0.000 2.286 211 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 211 I C 2.105 178.167 176.117 -0.091 0.000 1.115 211 I CA 1.429 62.644 61.300 -0.141 0.000 1.392 211 I CB -1.542 36.387 38.000 -0.119 0.000 1.065 211 I HN 0.324 nan 8.210 nan 0.000 0.418 212 D N 0.905 121.271 120.400 -0.056 0.000 2.084 212 D HA -0.123 4.517 4.640 -0.000 0.000 0.196 212 D C 2.379 178.661 176.300 -0.030 0.000 0.985 212 D CA 0.939 54.919 54.000 -0.032 0.000 0.826 212 D CB 0.063 40.851 40.800 -0.020 0.000 0.978 212 D HN 0.160 nan 8.370 nan 0.000 0.456 213 I N 1.530 122.079 120.570 -0.035 0.000 2.091 213 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 213 I C 2.708 178.806 176.117 -0.031 0.000 1.046 213 I CA 1.103 62.383 61.300 -0.032 0.000 1.306 213 I CB -1.138 36.838 38.000 -0.039 0.000 1.018 213 I HN 0.078 nan 8.210 nan 0.000 0.404 214 L N 0.589 121.785 121.223 -0.046 0.000 2.129 214 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 214 L C 2.094 178.966 176.870 0.003 0.000 1.087 214 L CA 1.565 56.388 54.840 -0.029 0.000 0.757 214 L CB -0.509 41.504 42.059 -0.078 0.000 0.896 214 L HN 0.429 nan 8.230 nan 0.000 0.434 215 K N -0.583 119.814 120.400 -0.004 0.000 2.500 215 K HA 0.301 4.621 4.320 -0.000 0.000 0.206 215 K C 1.132 177.744 176.600 0.021 0.000 1.034 215 K CA 0.533 56.830 56.287 0.018 0.000 1.179 215 K CB 0.615 33.124 32.500 0.016 0.000 0.884 215 K HN 0.151 nan 8.250 nan 0.000 0.493 216 G N 1.792 110.602 108.800 0.016 0.000 2.320 216 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.242 216 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.242 216 G C 0.064 174.980 174.900 0.026 0.000 1.033 216 G CA 0.376 45.494 45.100 0.029 0.000 0.620 216 G HN 0.491 nan 8.290 nan 0.000 0.517 217 E N 1.301 121.510 120.200 0.015 0.000 1.791 217 E HA 0.529 4.879 4.350 -0.000 0.000 0.263 217 E C 0.236 176.839 176.600 0.006 0.000 1.213 217 E CA 0.587 56.994 56.400 0.012 0.000 0.991 217 E CB -0.148 29.557 29.700 0.008 0.000 1.068 217 E HN 0.567 nan 8.360 nan 0.000 0.417 218 E N 1.344 121.550 120.200 0.009 0.000 2.437 218 E HA 0.045 4.395 4.350 -0.000 0.000 0.281 218 E C -1.692 174.911 176.600 0.006 0.000 1.294 218 E CA -0.378 56.025 56.400 0.004 0.000 1.032 218 E CB 0.110 29.807 29.700 -0.005 0.000 1.394 218 E HN 0.022 nan 8.360 nan 0.000 0.384 219 V N 2.784 122.699 119.914 0.002 0.000 2.370 219 V HA 0.590 4.710 4.120 -0.000 0.000 0.257 219 V C -0.066 176.018 176.094 -0.017 0.000 1.064 219 V CA 0.841 63.142 62.300 0.002 0.000 0.975 219 V CB -0.508 31.319 31.823 0.006 0.000 1.067 219 V HN 0.669 nan 8.190 nan 0.000 0.485 220 S N 3.089 118.774 115.700 -0.025 0.000 2.588 220 S HA 0.656 5.126 4.470 -0.000 0.000 0.269 220 S C -0.844 173.704 174.600 -0.087 0.000 1.157 220 S CA -0.846 57.319 58.200 -0.059 0.000 0.824 220 S CB 2.107 65.270 63.200 -0.062 0.000 1.126 220 S HN 0.381 nan 8.310 nan 0.000 0.464 221 S N 1.059 116.684 115.700 -0.125 0.000 2.456 221 S HA 0.571 5.041 4.470 -0.000 0.000 0.316 221 S C -0.580 173.897 174.600 -0.204 0.000 1.089 221 S CA -0.670 57.431 58.200 -0.164 0.000 1.101 221 S CB 0.342 63.448 63.200 -0.156 0.000 0.995 221 S HN 0.621 nan 8.310 nan 0.000 0.468 222 I N 3.800 124.171 120.570 -0.332 0.000 2.330 222 I HA 0.329 4.499 4.170 -0.000 0.000 0.289 222 I C -0.964 175.020 176.117 -0.222 0.000 1.001 222 I CA -0.715 60.410 61.300 -0.292 0.000 1.193 222 I CB 1.003 38.776 38.000 -0.378 0.000 1.345 222 I HN 0.447 nan 8.210 nan 0.000 0.461 223 I N 6.670 127.162 120.570 -0.130 0.000 2.312 223 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 223 I C 0.409 176.492 176.117 -0.056 0.000 1.031 223 I CA -0.168 61.083 61.300 -0.081 0.000 1.293 223 I CB 0.382 38.341 38.000 -0.068 0.000 1.403 223 I HN 0.393 nan 8.210 nan 0.000 0.484 224 E N 8.480 128.662 120.200 -0.031 0.000 2.249 224 E HA 0.327 4.677 4.350 -0.000 0.000 0.280 224 E C -2.290 174.302 176.600 -0.013 0.000 1.016 224 E CA -2.052 54.340 56.400 -0.012 0.000 0.830 224 E CB 0.703 30.412 29.700 0.015 0.000 1.081 224 E HN 0.283 nan 8.360 nan 0.000 0.395 225 P HA 0.105 nan 4.420 nan 0.000 0.275 225 P C -0.291 177.003 177.300 -0.010 0.000 1.227 225 P CA -0.176 62.914 63.100 -0.016 0.000 0.781 225 P CB 1.038 32.727 31.700 -0.020 0.000 0.906 226 V N 0.000 119.908 119.914 -0.010 0.000 2.409 226 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 226 V CA 0.000 62.296 62.300 -0.007 0.000 1.235 226 V CB 0.000 31.821 31.823 -0.003 0.000 1.184 226 V HN 0.000 nan 8.190 nan 0.000 0.556