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 1bim_1_A DATA FIRST_RESID -2 DATA SEQUENCE GNTTSSVILT NYMDTQYYGE IGIGTPPQTF KVVFDTGSSN VWVPSSKcLY DATA SEQUENCE TAcVYHKLFD ASDSSSYKHN GTELTLRYST GTVSGFLSQD IITVGGITVT DATA SEQUENCE XQMFGEVTEM PALPFMLAEF DGVVGMGFIE QAIGRVTPIF DNIISQGVLK DATA SEQUENCE EDVFSFYYNR DSSLGGQIVL GGSDPQHYEG NFHYINLIKT GVWQIQMKGV DATA SEQUENCE SVGSSTLLcE DGcLALVDTG ASYISGSTSS IEKLMEALGA KKRXLFDYVV DATA SEQUENCE KcNEGPTLPD ISFHLGGKEY TLTSADYVFQ EKKLcTLAIH AMDIPPPTGP DATA SEQUENCE TWALGATFIR KFYTEFDRRN NRIGFALAR 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 -2 G HA2 0.000 nan 3.960 nan 0.000 0.244 -2 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -2 G C 0.000 174.903 174.900 0.005 0.000 0.946 -2 G CA 0.000 45.100 45.100 -0.001 0.000 0.502 -1 N N 0.333 119.035 118.700 0.004 0.000 2.451 -1 N HA 0.240 4.980 4.740 -0.000 0.000 0.271 -1 N C -0.546 174.971 175.510 0.011 0.000 1.410 -1 N CA 0.068 53.123 53.050 0.009 0.000 0.884 -1 N CB 0.951 39.443 38.487 0.008 0.000 1.332 -1 N HN 0.489 nan 8.380 nan 0.000 0.498 0 T N -0.264 114.296 114.554 0.010 0.000 2.867 0 T HA 0.361 4.711 4.350 -0.000 0.000 0.282 0 T C 0.106 174.823 174.700 0.028 0.000 1.000 0 T CA -0.133 61.975 62.100 0.013 0.000 1.042 0 T CB 2.556 71.426 68.868 0.002 0.000 0.973 0 T HN -0.163 nan 8.240 nan 0.000 0.465 1 T N 1.777 116.350 114.554 0.032 0.000 2.893 1 T HA 0.677 5.027 4.350 -0.000 0.000 0.293 1 T C -0.922 173.802 174.700 0.039 0.000 1.027 1 T CA -0.446 61.681 62.100 0.046 0.000 0.988 1 T CB 1.202 70.099 68.868 0.048 0.000 1.043 1 T HN 0.614 nan 8.240 nan 0.000 0.461 2 S N 1.267 116.996 115.700 0.047 0.000 2.579 2 S HA 0.752 5.222 4.470 -0.000 0.000 0.272 2 S C -0.905 173.707 174.600 0.020 0.000 1.141 2 S CA -0.748 57.470 58.200 0.029 0.000 0.843 2 S CB 2.127 65.342 63.200 0.026 0.000 1.122 2 S HN 0.665 nan 8.310 nan 0.000 0.468 3 S N 0.469 116.169 115.700 -0.001 0.000 2.726 3 S HA 0.851 5.320 4.470 -0.000 0.000 0.308 3 S C -1.169 173.386 174.600 -0.075 0.000 1.115 3 S CA -0.679 57.504 58.200 -0.029 0.000 0.965 3 S CB 1.571 64.767 63.200 -0.007 0.000 1.145 3 S HN 0.497 nan 8.310 nan 0.000 0.532 4 V N 2.249 122.084 119.914 -0.132 0.000 2.610 4 V HA 0.321 4.441 4.120 -0.000 0.000 0.298 4 V C -1.072 174.951 176.094 -0.118 0.000 1.067 4 V CA -0.616 61.587 62.300 -0.161 0.000 0.894 4 V CB 1.602 33.189 31.823 -0.392 0.000 1.015 4 V HN 0.701 nan 8.190 nan 0.000 0.432 5 I N 5.671 126.223 120.570 -0.030 0.000 2.471 5 I HA 0.317 4.487 4.170 -0.000 0.000 0.286 5 I C 0.046 176.178 176.117 0.025 0.000 1.079 5 I CA 0.212 61.515 61.300 0.005 0.000 1.398 5 I CB 0.983 39.002 38.000 0.031 0.000 1.403 5 I HN 0.401 nan 8.210 nan 0.000 0.530 6 L N 5.743 126.985 121.223 0.031 0.000 2.325 6 L HA 0.430 4.769 4.340 -0.000 0.000 0.278 6 L C 0.297 177.164 176.870 -0.004 0.000 1.023 6 L CA -0.559 54.312 54.840 0.052 0.000 0.811 6 L CB 1.808 43.943 42.059 0.125 0.000 1.249 6 L HN 0.499 nan 8.230 nan 0.000 0.431 7 T N 1.590 116.036 114.554 -0.180 0.000 2.743 7 T HA 0.135 4.485 4.350 -0.000 0.000 0.292 7 T C 0.001 174.446 174.700 -0.425 0.000 0.972 7 T CA -0.318 61.592 62.100 -0.317 0.000 0.967 7 T CB 0.378 68.976 68.868 -0.450 0.000 0.926 7 T HN 0.520 nan 8.240 nan 0.000 0.459 8 N N 3.026 121.591 118.700 -0.225 0.000 2.401 8 N HA 0.152 4.892 4.740 -0.000 0.000 0.255 8 N C -1.200 174.133 175.510 -0.295 0.000 1.110 8 N CA -0.450 52.357 53.050 -0.406 0.000 0.949 8 N CB 0.356 38.715 38.487 -0.214 0.000 1.110 8 N HN 0.574 nan 8.380 nan 0.000 0.490 9 Y N 5.851 125.873 120.300 -0.463 0.000 2.478 9 Y HA 0.274 4.824 4.550 -0.000 0.000 0.329 9 Y C 0.274 176.027 175.900 -0.244 0.000 0.967 9 Y CA -0.558 57.416 58.100 -0.210 0.000 1.255 9 Y CB 0.350 38.841 38.460 0.052 0.000 1.103 9 Y HN 0.743 nan 8.280 nan 0.000 0.497 10 M N 4.361 123.554 119.600 -0.678 0.000 2.818 10 M HA -0.373 4.107 4.480 -0.000 0.000 0.194 10 M C 0.098 176.139 176.300 -0.431 0.000 0.586 10 M CA 1.535 56.460 55.300 -0.625 0.000 0.664 10 M CB -0.989 31.108 32.600 -0.840 0.000 2.418 10 M HN 0.821 nan 8.290 nan 0.000 0.517 11 D N -2.767 117.404 120.400 -0.383 0.000 2.880 11 D HA -0.207 4.433 4.640 -0.000 0.000 0.198 11 D C 1.169 177.458 176.300 -0.019 0.000 1.059 11 D CA 2.127 56.052 54.000 -0.125 0.000 1.019 11 D CB -1.166 39.717 40.800 0.138 0.000 1.112 11 D HN 0.815 nan 8.370 nan 0.000 0.424 12 T N -4.075 110.373 114.554 -0.177 0.000 3.042 12 T HA 0.171 4.520 4.350 -0.000 0.000 0.245 12 T C 0.717 175.394 174.700 -0.039 0.000 1.029 12 T CA 0.120 62.204 62.100 -0.026 0.000 1.120 12 T CB 0.531 69.376 68.868 -0.038 0.000 0.917 12 T HN 0.137 nan 8.240 nan 0.000 0.467 13 Q N 0.172 119.886 119.800 -0.145 0.000 2.337 13 Q HA 0.512 4.851 4.340 -0.000 0.000 0.270 13 Q C -2.042 173.774 176.000 -0.308 0.000 1.043 13 Q CA -0.746 55.075 55.803 0.029 0.000 0.794 13 Q CB 2.319 31.349 28.738 0.487 0.000 1.281 13 Q HN 0.461 nan 8.270 nan 0.000 0.446 14 Y N 2.272 122.551 120.300 -0.035 0.000 2.526 14 Y HA 0.319 4.869 4.550 -0.000 0.000 0.328 14 Y C -1.047 174.858 175.900 0.008 0.000 0.995 14 Y CA -0.966 57.026 58.100 -0.179 0.000 1.304 14 Y CB 0.664 38.885 38.460 -0.399 0.000 1.096 14 Y HN 0.494 nan 8.280 nan 0.000 0.499 15 Y N -0.186 120.241 120.300 0.212 0.000 2.509 15 Y HA 0.999 5.549 4.550 -0.000 0.000 0.341 15 Y C 0.295 176.359 175.900 0.274 0.000 1.038 15 Y CA -1.688 56.537 58.100 0.208 0.000 1.089 15 Y CB 1.150 39.717 38.460 0.178 0.000 1.241 15 Y HN 0.512 nan 8.280 nan 0.000 0.468 16 G N 0.393 109.540 108.800 0.578 0.000 2.990 16 G HA2 0.660 4.620 3.960 -0.000 0.000 0.208 16 G HA3 0.660 4.620 3.960 -0.000 0.000 0.208 16 G C -1.218 173.945 174.900 0.439 0.000 1.334 16 G CA -1.100 44.316 45.100 0.526 0.000 1.024 16 G HN 0.608 nan 8.290 nan 0.000 0.574 17 E N -0.432 119.984 120.200 0.361 0.000 2.290 17 E HA 0.408 4.758 4.350 -0.000 0.000 0.274 17 E C -1.056 175.689 176.600 0.241 0.000 0.889 17 E CA -0.423 56.133 56.400 0.260 0.000 0.760 17 E CB 2.631 32.445 29.700 0.189 0.000 1.206 17 E HN 0.647 nan 8.360 nan 0.000 0.419 18 I N -2.000 118.687 120.570 0.195 0.000 2.785 18 I HA 0.841 5.011 4.170 -0.000 0.000 0.302 18 I C -0.279 175.936 176.117 0.164 0.000 1.069 18 I CA -0.877 60.510 61.300 0.145 0.000 1.045 18 I CB 2.470 40.507 38.000 0.063 0.000 1.236 18 I HN 0.454 nan 8.210 nan 0.000 0.429 19 G N 5.508 114.378 108.800 0.118 0.000 2.461 19 G HA2 0.749 4.709 3.960 -0.000 0.000 0.323 19 G HA3 0.749 4.709 3.960 -0.000 0.000 0.323 19 G C -1.189 173.761 174.900 0.084 0.000 1.229 19 G CA -0.707 44.483 45.100 0.149 0.000 0.941 19 G HN 0.613 nan 8.290 nan 0.000 0.477 20 I N 1.437 122.109 120.570 0.171 0.000 2.498 20 I HA 0.710 4.880 4.170 -0.000 0.000 0.290 20 I C 0.601 176.966 176.117 0.414 0.000 1.032 20 I CA -0.214 61.140 61.300 0.090 0.000 1.073 20 I CB 1.959 39.758 38.000 -0.334 0.000 1.251 20 I HN 1.045 nan 8.210 nan 0.000 0.426 21 G N 3.646 112.626 108.800 0.301 0.000 2.781 21 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.683 21 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.683 21 G C -0.414 174.601 174.900 0.192 0.000 1.390 21 G CA -0.403 44.898 45.100 0.335 0.000 0.850 21 G HN 0.903 nan 8.290 nan 0.000 0.557 22 T N -0.063 114.582 114.554 0.152 0.000 2.809 22 T HA 0.737 5.087 4.350 -0.000 0.000 0.284 22 T C -2.184 172.561 174.700 0.075 0.000 0.992 22 T CA -1.329 60.829 62.100 0.097 0.000 0.957 22 T CB 2.565 71.484 68.868 0.084 0.000 0.942 22 T HN 0.633 nan 8.240 nan 0.000 0.439 23 P HA 0.304 nan 4.420 nan 0.000 0.269 23 P C -2.714 174.621 177.300 0.058 0.000 1.215 23 P CA -1.530 61.594 63.100 0.040 0.000 0.780 23 P CB -0.603 31.106 31.700 0.014 0.000 0.898 24 P HA 0.154 nan 4.420 nan 0.000 0.271 24 P C -0.452 176.889 177.300 0.068 0.000 1.216 24 P CA 0.377 63.532 63.100 0.091 0.000 0.776 24 P CB 0.393 32.140 31.700 0.078 0.000 0.881 25 Q N 1.413 121.295 119.800 0.137 0.000 2.368 25 Q HA 0.283 4.622 4.340 -0.000 0.000 0.263 25 Q C -0.447 175.624 176.000 0.118 0.000 1.009 25 Q CA -0.306 55.549 55.803 0.086 0.000 0.818 25 Q CB 1.088 29.962 28.738 0.226 0.000 1.239 25 Q HN 0.373 nan 8.270 nan 0.000 0.464 26 T N 2.807 117.301 114.554 -0.099 0.000 2.889 26 T HA 0.526 4.876 4.350 -0.000 0.000 0.291 26 T C -0.575 173.967 174.700 -0.264 0.000 0.995 26 T CA 0.044 62.122 62.100 -0.037 0.000 1.092 26 T CB 0.320 69.184 68.868 -0.006 0.000 0.954 26 T HN 0.227 nan 8.240 nan 0.000 0.506 27 F N 0.893 120.865 119.950 0.036 0.000 2.588 27 F HA 0.421 4.948 4.527 -0.000 0.000 0.310 27 F C 0.330 176.144 175.800 0.023 0.000 1.082 27 F CA -1.223 56.788 58.000 0.018 0.000 0.929 27 F CB 1.867 40.858 39.000 -0.016 0.000 1.254 27 F HN 0.238 nan 8.300 nan 0.000 0.455 28 K N 2.978 123.500 120.400 0.203 0.000 2.263 28 K HA 0.542 4.862 4.320 -0.000 0.000 0.282 28 K C -0.599 176.079 176.600 0.131 0.000 1.089 28 K CA -0.462 55.915 56.287 0.150 0.000 0.907 28 K CB 1.093 33.569 32.500 -0.040 0.000 1.148 28 K HN 0.496 nan 8.250 nan 0.000 0.470 29 V N -0.022 119.935 119.914 0.072 0.000 3.103 29 V HA 0.608 4.728 4.120 -0.000 0.000 0.318 29 V C -0.399 175.535 176.094 -0.267 0.000 1.114 29 V CA -0.891 61.310 62.300 -0.166 0.000 1.020 29 V CB 1.999 33.575 31.823 -0.411 0.000 1.085 29 V HN 0.282 nan 8.190 nan 0.000 0.446 30 V N 1.831 121.417 119.914 -0.547 0.000 2.459 30 V HA 0.512 4.632 4.120 -0.000 0.000 0.295 30 V C -0.775 175.011 176.094 -0.514 0.000 1.029 30 V CA -0.258 61.730 62.300 -0.519 0.000 0.874 30 V CB 1.463 32.696 31.823 -0.983 0.000 0.985 30 V HN 0.750 nan 8.190 nan 0.000 0.438 31 F N 3.278 123.243 119.950 0.025 0.000 2.404 31 F HA 0.419 4.946 4.527 -0.000 0.000 0.358 31 F C 0.284 176.113 175.800 0.050 0.000 1.120 31 F CA -0.458 57.601 58.000 0.098 0.000 1.144 31 F CB 0.915 40.088 39.000 0.288 0.000 1.133 31 F HN 0.507 nan 8.300 nan 0.000 0.495 32 D N 1.748 122.158 120.400 0.015 0.000 2.440 32 D HA 0.157 4.796 4.640 -0.000 0.000 0.252 32 D C 0.450 176.710 176.300 -0.067 0.000 1.180 32 D CA -0.527 53.447 54.000 -0.044 0.000 0.894 32 D CB 0.938 41.706 40.800 -0.052 0.000 1.111 32 D HN 0.476 nan 8.370 nan 0.000 0.544 33 T N 0.622 115.064 114.554 -0.187 0.000 3.439 33 T HA 0.233 4.583 4.350 -0.000 0.000 0.251 33 T C 1.262 176.006 174.700 0.072 0.000 1.108 33 T CA -0.060 61.931 62.100 -0.181 0.000 0.982 33 T CB 0.169 68.570 68.868 -0.778 0.000 1.024 33 T HN 0.366 nan 8.240 nan 0.000 0.573 34 G N -0.064 108.792 108.800 0.094 0.000 3.441 34 G HA2 0.508 4.468 3.960 -0.000 0.000 0.263 34 G HA3 0.508 4.468 3.960 -0.000 0.000 0.263 34 G C -0.177 174.834 174.900 0.186 0.000 1.014 34 G CA -0.452 44.739 45.100 0.151 0.000 0.833 34 G HN 0.507 nan 8.290 nan 0.000 0.514 35 S N -0.976 114.830 115.700 0.177 0.000 2.565 35 S HA 0.474 4.943 4.470 -0.000 0.000 0.269 35 S C 0.073 174.757 174.600 0.141 0.000 1.153 35 S CA -0.547 57.773 58.200 0.200 0.000 0.835 35 S CB 1.791 65.205 63.200 0.358 0.000 1.122 35 S HN 0.022 nan 8.310 nan 0.000 0.462 36 S N 0.554 116.328 115.700 0.123 0.000 2.603 36 S HA 0.265 4.735 4.470 -0.000 0.000 0.232 36 S C 0.039 174.687 174.600 0.080 0.000 1.016 36 S CA -0.389 57.864 58.200 0.089 0.000 0.976 36 S CB -0.227 63.025 63.200 0.087 0.000 0.921 36 S HN 0.634 nan 8.310 nan 0.000 0.516 37 N N 0.879 119.646 118.700 0.112 0.000 2.443 37 N HA 0.599 5.339 4.740 -0.000 0.000 0.293 37 N C -0.720 174.854 175.510 0.106 0.000 1.159 37 N CA -0.599 52.522 53.050 0.119 0.000 0.904 37 N CB 1.466 40.051 38.487 0.163 0.000 1.214 37 N HN -0.081 nan 8.380 nan 0.000 0.513 38 V N 0.309 120.271 119.914 0.080 0.000 3.093 38 V HA 0.674 4.794 4.120 -0.000 0.000 0.320 38 V C -0.654 175.517 176.094 0.129 0.000 1.093 38 V CA -0.750 61.543 62.300 -0.012 0.000 1.016 38 V CB 1.217 33.005 31.823 -0.058 0.000 1.096 38 V HN 0.821 nan 8.190 nan 0.000 0.452 39 W N 0.714 122.008 121.300 -0.011 0.000 3.736 39 W HA 0.634 5.294 4.660 -0.000 0.000 0.276 39 W C -2.221 174.233 176.519 -0.109 0.000 1.268 39 W CA -1.059 56.262 57.345 -0.039 0.000 1.216 39 W CB 0.478 29.893 29.460 -0.075 0.000 1.284 39 W HN 0.765 nan 8.180 nan 0.000 0.562 40 V N -1.001 118.970 119.914 0.096 0.000 2.891 40 V HA 0.608 4.728 4.120 -0.000 0.000 0.304 40 V C -2.662 173.481 176.094 0.081 0.000 1.171 40 V CA -2.548 59.665 62.300 -0.145 0.000 0.943 40 V CB 1.745 33.161 31.823 -0.679 0.000 1.037 40 V HN 0.337 nan 8.190 nan 0.000 0.427 41 P HA 0.029 nan 4.420 nan 0.000 0.265 41 P C -0.037 177.402 177.300 0.231 0.000 1.167 41 P CA 0.801 64.019 63.100 0.196 0.000 0.760 41 P CB 0.432 32.250 31.700 0.196 0.000 0.783 42 S N 1.044 116.856 115.700 0.187 0.000 2.565 42 S HA 0.295 4.765 4.470 -0.000 0.000 0.290 42 S C 1.544 176.280 174.600 0.227 0.000 1.150 42 S CA -0.084 58.252 58.200 0.227 0.000 1.058 42 S CB 0.505 63.834 63.200 0.215 0.000 1.032 42 S HN 0.455 nan 8.310 nan 0.000 0.510 43 S N 4.068 119.906 115.700 0.231 0.000 2.359 43 S HA -0.122 4.348 4.470 -0.000 0.000 0.224 43 S C 1.411 176.108 174.600 0.161 0.000 1.035 43 S CA 0.811 59.109 58.200 0.164 0.000 1.018 43 S CB -0.528 62.738 63.200 0.111 0.000 0.876 43 S HN 0.800 nan 8.310 nan 0.000 0.448 44 K N 0.996 121.518 120.400 0.203 0.000 2.589 44 K HA 0.045 4.365 4.320 -0.000 0.000 0.195 44 K C 1.448 178.156 176.600 0.180 0.000 1.042 44 K CA 0.345 56.745 56.287 0.188 0.000 0.940 44 K CB -1.771 30.879 32.500 0.250 0.000 0.776 44 K HN 0.548 nan 8.250 nan 0.000 0.487 45 c N 0.303 119.017 118.600 0.190 0.000 2.825 45 c HA 0.094 4.664 4.570 -0.000 0.000 0.279 45 c C 1.781 176.007 174.090 0.226 0.000 1.910 45 c CA -0.180 56.269 56.329 0.201 0.000 1.960 45 c CB -0.645 41.970 42.510 0.174 0.000 1.951 45 c HN 0.625 nan 8.230 nan 0.000 0.587 46 L N -1.000 120.161 121.223 -0.104 0.000 4.769 46 L HA -0.235 4.104 4.340 -0.000 0.000 0.446 46 L C -0.465 176.219 176.870 -0.310 0.000 1.100 46 L CA 1.452 56.165 54.840 -0.213 0.000 0.941 46 L CB -2.121 39.789 42.059 -0.248 0.000 1.821 46 L HN 0.691 nan 8.230 nan 0.000 0.948 47 Y N -0.279 120.059 120.300 0.063 0.000 2.700 47 Y HA 0.289 4.839 4.550 -0.000 0.000 0.333 47 Y C 1.880 177.842 175.900 0.102 0.000 1.036 47 Y CA -0.318 57.826 58.100 0.072 0.000 1.287 47 Y CB 0.600 39.100 38.460 0.067 0.000 1.132 47 Y HN -0.039 nan 8.280 nan 0.000 0.510 48 T N 1.258 115.941 114.554 0.214 0.000 2.721 48 T HA -0.313 4.036 4.350 -0.000 0.000 0.268 48 T C 2.157 177.019 174.700 0.270 0.000 1.038 48 T CA 1.839 64.062 62.100 0.205 0.000 1.145 48 T CB -0.036 68.890 68.868 0.097 0.000 0.858 48 T HN 0.754 nan 8.240 nan 0.000 0.459 49 A N 0.205 123.184 122.820 0.265 0.000 1.978 49 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 49 A C 2.632 180.462 177.584 0.411 0.000 1.170 49 A CA 1.469 53.715 52.037 0.349 0.000 0.636 49 A CB -1.178 17.994 19.000 0.286 0.000 0.810 49 A HN 0.643 nan 8.150 nan 0.000 0.448 50 c N -1.541 117.242 118.600 0.306 0.000 2.468 50 c HA 0.063 4.633 4.570 -0.000 0.000 0.277 50 c C 2.652 176.882 174.090 0.233 0.000 1.400 50 c CA 0.810 57.294 56.329 0.258 0.000 1.770 50 c CB -0.937 41.724 42.510 0.252 0.000 1.905 50 c HN 0.472 nan 8.230 nan 0.000 0.519 51 V N -1.190 118.875 119.914 0.252 0.000 2.535 51 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 51 V C 1.510 177.691 176.094 0.145 0.000 1.045 51 V CA 1.527 63.933 62.300 0.177 0.000 1.058 51 V CB -0.659 31.279 31.823 0.191 0.000 0.689 51 V HN 0.490 nan 8.190 nan 0.000 0.461 52 Y N -0.698 119.630 120.300 0.048 0.000 2.462 52 Y HA 0.266 4.815 4.550 -0.000 0.000 0.293 52 Y C 0.979 176.754 175.900 -0.209 0.000 1.195 52 Y CA -0.267 57.785 58.100 -0.080 0.000 1.276 52 Y CB -0.528 37.842 38.460 -0.150 0.000 1.082 52 Y HN 0.431 nan 8.280 nan 0.000 0.514 53 H N -2.032 117.110 119.070 0.120 0.000 3.220 53 H HA 0.383 4.939 4.556 -0.000 0.000 0.299 53 H C -0.591 174.768 175.328 0.051 0.000 1.604 53 H CA -1.316 54.773 56.048 0.068 0.000 1.260 53 H CB 0.932 30.739 29.762 0.076 0.000 1.846 53 H HN -0.296 nan 8.280 nan 0.000 0.632 54 K N 1.675 122.202 120.400 0.212 0.000 2.234 54 K HA 0.352 4.672 4.320 -0.000 0.000 0.277 54 K C -1.136 175.648 176.600 0.307 0.000 1.038 54 K CA -0.307 56.023 56.287 0.072 0.000 0.888 54 K CB 0.456 32.813 32.500 -0.238 0.000 1.091 54 K HN 0.351 nan 8.250 nan 0.000 0.467 55 L N 4.295 125.669 121.223 0.251 0.000 2.357 55 L HA 0.394 4.734 4.340 -0.000 0.000 0.273 55 L C 0.083 177.242 176.870 0.481 0.000 1.080 55 L CA -0.943 54.115 54.840 0.363 0.000 0.803 55 L CB 0.523 42.717 42.059 0.224 0.000 1.174 55 L HN 0.503 nan 8.230 nan 0.000 0.443 56 F N 1.923 122.134 119.950 0.434 0.000 2.410 56 F HA 0.229 4.756 4.527 -0.000 0.000 0.348 56 F C 0.028 175.960 175.800 0.221 0.000 1.106 56 F CA -0.221 58.036 58.000 0.428 0.000 1.163 56 F CB 0.790 39.969 39.000 0.299 0.000 1.129 56 F HN 0.374 nan 8.300 nan 0.000 0.516 57 D N 4.889 125.060 120.400 -0.382 0.000 2.461 57 D HA 0.359 4.999 4.640 -0.000 0.000 0.240 57 D C 0.612 176.601 176.300 -0.518 0.000 1.094 57 D CA -0.054 53.783 54.000 -0.273 0.000 0.868 57 D CB 1.610 42.306 40.800 -0.174 0.000 1.062 57 D HN 0.675 nan 8.370 nan 0.000 0.530 58 A N 2.377 125.044 122.820 -0.256 0.000 2.019 58 A HA -0.136 4.184 4.320 -0.000 0.000 0.219 58 A C 1.877 179.224 177.584 -0.394 0.000 1.164 58 A CA 1.597 53.424 52.037 -0.350 0.000 0.644 58 A CB -0.324 18.250 19.000 -0.710 0.000 0.805 58 A HN 0.534 nan 8.150 nan 0.000 0.449 59 S N -0.852 114.697 115.700 -0.252 0.000 2.603 59 S HA -0.014 4.456 4.470 -0.000 0.000 0.229 59 S C 0.316 174.847 174.600 -0.116 0.000 0.972 59 S CA 0.883 58.993 58.200 -0.149 0.000 0.935 59 S CB -0.078 63.065 63.200 -0.095 0.000 0.769 59 S HN 0.454 nan 8.310 nan 0.000 0.536 60 D N 1.116 121.420 120.400 -0.159 0.000 2.501 60 D HA 0.241 4.881 4.640 -0.000 0.000 0.224 60 D C -0.456 175.788 176.300 -0.094 0.000 1.202 60 D CA 0.079 54.005 54.000 -0.124 0.000 0.829 60 D CB 0.896 41.597 40.800 -0.164 0.000 1.023 60 D HN 0.353 nan 8.370 nan 0.000 0.499 61 S N 0.271 115.938 115.700 -0.055 0.000 2.664 61 S HA 0.193 4.662 4.470 -0.000 0.000 0.262 61 S C 1.247 175.937 174.600 0.149 0.000 1.229 61 S CA -0.470 57.778 58.200 0.080 0.000 1.151 61 S CB 0.693 64.032 63.200 0.232 0.000 1.054 61 S HN 0.028 nan 8.310 nan 0.000 0.483 62 S N 3.072 118.842 115.700 0.117 0.000 2.447 62 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 62 S C 1.418 176.118 174.600 0.167 0.000 1.006 62 S CA 1.084 59.358 58.200 0.123 0.000 0.957 62 S CB -0.511 62.740 63.200 0.085 0.000 0.773 62 S HN 0.812 nan 8.310 nan 0.000 0.507 63 S N -0.229 115.589 115.700 0.197 0.000 2.631 63 S HA 0.208 4.678 4.470 -0.000 0.000 0.217 63 S C -0.024 174.724 174.600 0.247 0.000 0.958 63 S CA -0.678 57.636 58.200 0.191 0.000 0.920 63 S CB -0.740 62.552 63.200 0.154 0.000 0.776 63 S HN 0.655 nan 8.310 nan 0.000 0.517 64 Y N 3.325 123.722 120.300 0.162 0.000 2.313 64 Y HA 0.431 4.981 4.550 -0.000 0.000 0.332 64 Y C -0.391 175.600 175.900 0.151 0.000 1.071 64 Y CA -0.843 57.371 58.100 0.190 0.000 1.169 64 Y CB 0.685 39.306 38.460 0.268 0.000 1.192 64 Y HN -0.054 nan 8.280 nan 0.000 0.487 65 K N 6.873 126.961 120.400 -0.520 0.000 2.521 65 K HA 0.108 4.428 4.320 -0.000 0.000 0.248 65 K C -0.718 175.494 176.600 -0.646 0.000 0.978 65 K CA -0.691 55.331 56.287 -0.441 0.000 0.947 65 K CB 0.874 33.269 32.500 -0.176 0.000 1.165 65 K HN 0.856 nan 8.250 nan 0.000 0.445 66 H N 3.849 122.533 119.070 -0.643 0.000 3.195 66 H HA -0.128 4.428 4.556 -0.000 0.000 0.302 66 H C -0.460 174.780 175.328 -0.146 0.000 0.950 66 H CA 1.378 57.283 56.048 -0.239 0.000 1.398 66 H CB 0.606 30.423 29.762 0.092 0.000 1.377 66 H HN 0.737 nan 8.280 nan 0.000 0.572 67 N N 2.995 121.350 118.700 -0.575 0.000 3.189 67 N HA 0.107 4.846 4.740 -0.000 0.000 0.204 67 N C 0.999 176.119 175.510 -0.650 0.000 1.231 67 N CA 0.937 53.694 53.050 -0.488 0.000 1.130 67 N CB 0.436 38.751 38.487 -0.287 0.000 1.393 67 N HN 0.797 nan 8.380 nan 0.000 0.540 68 G N 0.058 108.684 108.800 -0.291 0.000 2.227 68 G HA2 -0.136 3.823 3.960 -0.000 0.000 0.168 68 G HA3 -0.136 3.823 3.960 -0.000 0.000 0.168 68 G C -0.352 174.569 174.900 0.036 0.000 1.006 68 G CA 0.228 45.273 45.100 -0.093 0.000 0.684 68 G HN 0.515 nan 8.290 nan 0.000 0.489 69 T N 2.291 116.837 114.554 -0.014 0.000 2.851 69 T HA 0.412 4.762 4.350 -0.000 0.000 0.298 69 T C 0.460 175.189 174.700 0.047 0.000 0.977 69 T CA 0.057 62.157 62.100 0.001 0.000 1.126 69 T CB 1.125 69.971 68.868 -0.036 0.000 0.916 69 T HN 0.366 nan 8.240 nan 0.000 0.529 70 E N 2.005 122.230 120.200 0.041 0.000 2.413 70 E HA 0.262 4.612 4.350 -0.000 0.000 0.263 70 E C -0.354 176.246 176.600 0.001 0.000 1.015 70 E CA -0.368 56.060 56.400 0.047 0.000 0.916 70 E CB 0.294 30.001 29.700 0.012 0.000 0.947 70 E HN 0.279 nan 8.360 nan 0.000 0.440 71 L N -0.274 120.938 121.223 -0.019 0.000 2.424 71 L HA 0.625 4.965 4.340 -0.000 0.000 0.258 71 L C -0.563 176.251 176.870 -0.094 0.000 0.995 71 L CA -0.675 54.128 54.840 -0.061 0.000 0.821 71 L CB 1.505 43.520 42.059 -0.074 0.000 1.383 71 L HN 0.212 nan 8.230 nan 0.000 0.410 72 T N 3.091 117.577 114.554 -0.114 0.000 2.812 72 T HA 0.744 5.094 4.350 -0.000 0.000 0.282 72 T C -0.526 174.047 174.700 -0.210 0.000 0.990 72 T CA -0.163 61.846 62.100 -0.153 0.000 0.960 72 T CB 1.043 69.841 68.868 -0.117 0.000 0.948 72 T HN 0.589 nan 8.240 nan 0.000 0.438 73 L N 5.138 126.178 121.223 -0.306 0.000 2.295 73 L HA 0.538 4.878 4.340 -0.000 0.000 0.281 73 L C 0.273 176.841 176.870 -0.505 0.000 1.018 73 L CA -0.819 53.750 54.840 -0.452 0.000 0.841 73 L CB 0.660 42.420 42.059 -0.498 0.000 1.218 73 L HN 0.479 nan 8.230 nan 0.000 0.424 74 R N 2.530 122.764 120.500 -0.443 0.000 2.343 74 R HA 0.661 5.001 4.340 -0.000 0.000 0.320 74 R C -1.397 174.718 176.300 -0.309 0.000 0.956 74 R CA -0.760 55.177 56.100 -0.272 0.000 0.836 74 R CB 0.930 31.153 30.300 -0.129 0.000 1.151 74 R HN 0.250 nan 8.270 nan 0.000 0.450 75 Y N 0.100 120.428 120.300 0.046 0.000 2.621 75 Y HA 0.205 4.755 4.550 -0.000 0.000 0.334 75 Y C 1.413 177.336 175.900 0.038 0.000 1.074 75 Y CA -1.073 57.067 58.100 0.067 0.000 1.149 75 Y CB 2.029 40.564 38.460 0.124 0.000 1.302 75 Y HN 0.711 nan 8.280 nan 0.000 0.501 76 S N -1.880 113.955 115.700 0.226 0.000 2.537 76 S HA -0.103 4.366 4.470 -0.000 0.000 0.240 76 S C 0.918 175.560 174.600 0.070 0.000 0.981 76 S CA 1.519 59.786 58.200 0.112 0.000 0.948 76 S CB -0.423 62.831 63.200 0.089 0.000 0.759 76 S HN 0.772 nan 8.310 nan 0.000 0.531 77 T N 0.511 115.110 114.554 0.076 0.000 3.043 77 T HA 0.544 4.894 4.350 -0.000 0.000 0.272 77 T C 0.366 175.032 174.700 -0.058 0.000 0.990 77 T CA 0.372 62.459 62.100 -0.023 0.000 0.897 77 T CB 0.908 69.740 68.868 -0.060 0.000 1.111 77 T HN 0.665 nan 8.240 nan 0.000 0.529 78 G N 0.339 109.168 108.800 0.048 0.000 2.358 78 G HA2 0.414 4.374 3.960 -0.000 0.000 0.301 78 G HA3 0.414 4.374 3.960 -0.000 0.000 0.301 78 G C -1.086 173.944 174.900 0.215 0.000 1.539 78 G CA -0.764 44.378 45.100 0.069 0.000 0.893 78 G HN 0.002 nan 8.290 nan 0.000 0.636 79 T N -0.382 114.256 114.554 0.141 0.000 2.944 79 T HA 0.767 5.117 4.350 -0.000 0.000 0.284 79 T C -0.063 174.641 174.700 0.006 0.000 1.010 79 T CA -0.274 61.854 62.100 0.047 0.000 1.025 79 T CB 1.666 70.524 68.868 -0.016 0.000 1.079 79 T HN 1.665 nan 8.240 nan 0.000 0.516 80 V N -0.738 119.059 119.914 -0.195 0.000 2.663 80 V HA 0.550 4.670 4.120 -0.000 0.000 0.286 80 V C -0.447 175.421 176.094 -0.376 0.000 1.085 80 V CA -0.921 61.132 62.300 -0.411 0.000 0.916 80 V CB 1.107 32.398 31.823 -0.887 0.000 1.039 80 V HN 0.789 nan 8.190 nan 0.000 0.453 81 S N 2.426 117.962 115.700 -0.272 0.000 2.616 81 S HA 0.982 5.451 4.470 -0.000 0.000 0.277 81 S C 0.648 175.155 174.600 -0.156 0.000 1.234 81 S CA 0.389 58.478 58.200 -0.184 0.000 1.028 81 S CB 1.771 64.908 63.200 -0.106 0.000 0.988 81 S HN 1.515 nan 8.310 nan 0.000 0.522 82 G N 0.687 109.447 108.800 -0.067 0.000 2.795 82 G HA2 0.657 4.617 3.960 -0.000 0.000 0.127 82 G HA3 0.657 4.617 3.960 -0.000 0.000 0.127 82 G C -1.683 173.354 174.900 0.228 0.000 1.203 82 G CA -0.421 44.714 45.100 0.059 0.000 1.145 82 G HN 0.846 nan 8.290 nan 0.000 0.580 83 F N -1.334 118.547 119.950 -0.115 0.000 2.770 83 F HA 0.739 5.265 4.527 -0.000 0.000 0.313 83 F C -1.712 173.984 175.800 -0.174 0.000 1.154 83 F CA -1.562 56.368 58.000 -0.117 0.000 0.923 83 F CB 0.780 39.733 39.000 -0.078 0.000 1.301 83 F HN 0.449 nan 8.300 nan 0.000 0.449 84 L N 2.442 123.558 121.223 -0.179 0.000 2.292 84 L HA 0.707 5.047 4.340 -0.000 0.000 0.284 84 L C 0.014 176.632 176.870 -0.420 0.000 1.065 84 L CA -0.335 54.294 54.840 -0.351 0.000 0.806 84 L CB 1.499 43.429 42.059 -0.214 0.000 1.175 84 L HN 0.788 nan 8.230 nan 0.000 0.431 85 S N 1.282 116.582 115.700 -0.668 0.000 2.751 85 S HA 0.696 5.165 4.470 -0.000 0.000 0.310 85 S C -1.053 173.263 174.600 -0.474 0.000 1.128 85 S CA -0.752 57.106 58.200 -0.571 0.000 0.931 85 S CB 2.199 65.098 63.200 -0.502 0.000 1.177 85 S HN 0.618 nan 8.310 nan 0.000 0.530 86 Q N 0.461 120.087 119.800 -0.288 0.000 2.345 86 Q HA 0.827 5.167 4.340 -0.000 0.000 0.275 86 Q C -1.738 174.311 176.000 0.082 0.000 1.063 86 Q CA -0.694 55.094 55.803 -0.025 0.000 0.819 86 Q CB 2.136 30.847 28.738 -0.046 0.000 1.356 86 Q HN 0.453 nan 8.270 nan 0.000 0.418 87 D N 1.115 121.620 120.400 0.174 0.000 2.792 87 D HA 0.320 4.960 4.640 -0.000 0.000 0.335 87 D C -1.352 174.979 176.300 0.053 0.000 1.353 87 D CA -0.589 53.502 54.000 0.153 0.000 0.839 87 D CB 1.541 42.515 40.800 0.290 0.000 1.396 87 D HN 0.730 nan 8.370 nan 0.000 0.479 88 I N -0.354 120.250 120.570 0.057 0.000 2.428 88 I HA 0.515 4.685 4.170 -0.000 0.000 0.289 88 I C -0.272 175.820 176.117 -0.043 0.000 1.019 88 I CA -0.252 61.056 61.300 0.012 0.000 1.351 88 I CB 0.773 38.795 38.000 0.037 0.000 1.412 88 I HN 0.193 nan 8.210 nan 0.000 0.513 89 I N 5.272 125.798 120.570 -0.074 0.000 2.441 89 I HA 0.363 4.533 4.170 -0.000 0.000 0.295 89 I C -0.409 175.692 176.117 -0.026 0.000 0.994 89 I CA -0.586 60.654 61.300 -0.101 0.000 1.144 89 I CB 1.987 39.891 38.000 -0.160 0.000 1.314 89 I HN 0.667 nan 8.210 nan 0.000 0.445 90 T N 4.671 119.227 114.554 0.004 0.000 2.770 90 T HA 0.316 4.665 4.350 -0.000 0.000 0.297 90 T C -0.328 174.402 174.700 0.051 0.000 0.997 90 T CA -0.532 61.585 62.100 0.029 0.000 0.949 90 T CB 1.765 70.655 68.868 0.038 0.000 0.941 90 T HN 0.285 nan 8.240 nan 0.000 0.457 91 V N 4.081 124.026 119.914 0.052 0.000 2.311 91 V HA 0.598 4.718 4.120 -0.000 0.000 0.275 91 V C 0.917 177.044 176.094 0.054 0.000 1.022 91 V CA -0.264 62.087 62.300 0.085 0.000 0.830 91 V CB 0.261 32.157 31.823 0.121 0.000 1.012 91 V HN 1.197 nan 8.190 nan 0.000 0.452 92 G N 5.278 114.109 108.800 0.051 0.000 2.167 92 G HA2 0.132 4.092 3.960 -0.000 0.000 0.233 92 G HA3 0.132 4.092 3.960 -0.000 0.000 0.233 92 G C 1.198 176.110 174.900 0.020 0.000 0.493 92 G CA 1.061 46.176 45.100 0.025 0.000 1.034 92 G HN 2.187 nan 8.290 nan 0.000 0.410 93 G N 1.816 110.630 108.800 0.023 0.000 4.391 93 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.210 93 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.210 93 G C 0.528 175.437 174.900 0.013 0.000 1.547 93 G CA -0.019 45.091 45.100 0.017 0.000 1.103 93 G HN 1.365 nan 8.290 nan 0.000 0.637 94 I N 2.985 123.561 120.570 0.009 0.000 2.648 94 I HA 0.406 4.575 4.170 -0.000 0.000 0.284 94 I C 0.314 176.434 176.117 0.005 0.000 1.153 94 I CA 0.437 61.736 61.300 -0.001 0.000 1.426 94 I CB -0.045 37.945 38.000 -0.017 0.000 1.381 94 I HN 0.245 nan 8.210 nan 0.000 0.571 95 T N 6.398 120.952 114.554 -0.001 0.000 2.770 95 T HA 0.606 4.956 4.350 -0.000 0.000 0.283 95 T C 0.011 174.707 174.700 -0.008 0.000 0.988 95 T CA -0.587 61.514 62.100 0.001 0.000 0.957 95 T CB 1.560 70.433 68.868 0.008 0.000 0.930 95 T HN 0.545 nan 8.240 nan 0.000 0.443 96 V N 0.881 120.788 119.914 -0.011 0.000 2.823 96 V HA 0.753 4.873 4.120 -0.000 0.000 0.312 96 V C 0.184 176.271 176.094 -0.012 0.000 1.072 96 V CA -0.844 61.447 62.300 -0.015 0.000 0.937 96 V CB 1.697 33.507 31.823 -0.021 0.000 1.013 96 V HN 0.710 nan 8.190 nan 0.000 0.430 100 M N 5.024 124.673 119.600 0.081 0.000 2.063 100 M HA 0.659 5.138 4.480 -0.000 0.000 0.348 100 M C -1.521 174.854 176.300 0.124 0.000 1.180 100 M CA -0.207 55.130 55.300 0.063 0.000 1.059 100 M CB 0.092 32.690 32.600 -0.003 0.000 1.544 100 M HN 0.521 nan 8.290 nan 0.000 0.447 101 F N 2.339 122.191 119.950 -0.164 0.000 2.835 101 F HA 1.058 5.585 4.527 -0.000 0.000 0.373 101 F C -0.364 175.323 175.800 -0.190 0.000 1.209 101 F CA -1.344 56.553 58.000 -0.171 0.000 1.082 101 F CB 0.634 39.500 39.000 -0.224 0.000 1.472 101 F HN 0.495 nan 8.300 nan 0.000 0.519 102 G N -0.059 108.530 108.800 -0.352 0.000 2.617 102 G HA2 0.471 4.431 3.960 -0.000 0.000 0.306 102 G HA3 0.471 4.431 3.960 -0.000 0.000 0.306 102 G C -1.811 172.827 174.900 -0.437 0.000 1.360 102 G CA -0.753 44.065 45.100 -0.470 0.000 0.983 102 G HN 0.631 nan 8.290 nan 0.000 0.496 103 E N 1.786 121.545 120.200 -0.734 0.000 1.861 103 E HA 0.167 4.516 4.350 -0.000 0.000 0.263 103 E C 0.038 176.477 176.600 -0.269 0.000 1.137 103 E CA -0.313 55.750 56.400 -0.562 0.000 0.944 103 E CB 1.525 30.651 29.700 -0.958 0.000 1.092 103 E HN 0.181 nan 8.360 nan 0.000 0.420 104 V N 3.445 123.312 119.914 -0.078 0.000 2.475 104 V HA -0.084 4.035 4.120 -0.000 0.000 0.292 104 V C 1.386 177.448 176.094 -0.052 0.000 1.003 104 V CA 1.339 63.569 62.300 -0.117 0.000 1.120 104 V CB 0.444 32.173 31.823 -0.156 0.000 0.937 104 V HN 0.712 nan 8.190 nan 0.000 0.476 105 T N 1.072 115.607 114.554 -0.032 0.000 3.132 105 T HA 0.342 4.692 4.350 -0.000 0.000 0.274 105 T C 0.192 174.810 174.700 -0.136 0.000 1.011 105 T CA -0.308 61.813 62.100 0.036 0.000 0.899 105 T CB -0.019 68.962 68.868 0.188 0.000 1.089 105 T HN 0.687 nan 8.240 nan 0.000 0.543 106 E N 1.268 121.239 120.200 -0.382 0.000 2.642 106 E HA 0.353 4.703 4.350 -0.000 0.000 0.284 106 E C -1.573 174.574 176.600 -0.755 0.000 1.039 106 E CA -0.186 55.710 56.400 -0.840 0.000 0.777 106 E CB 1.620 31.039 29.700 -0.468 0.000 1.473 106 E HN 0.286 nan 8.360 nan 0.000 0.388 107 M N 3.850 122.954 119.600 -0.827 0.000 2.036 107 M HA 0.367 4.847 4.480 -0.000 0.000 0.337 107 M C -2.732 173.480 176.300 -0.148 0.000 1.012 107 M CA -1.830 53.189 55.300 -0.468 0.000 0.962 107 M CB 1.167 33.576 32.600 -0.318 0.000 1.423 107 M HN 0.020 nan 8.290 nan 0.000 0.405 108 P HA 0.188 nan 4.420 nan 0.000 0.275 108 P C -0.159 177.328 177.300 0.312 0.000 1.227 108 P CA 0.002 63.242 63.100 0.234 0.000 0.781 108 P CB 1.045 32.854 31.700 0.183 0.000 0.906 109 A N 3.442 126.380 122.820 0.196 0.000 2.024 109 A HA -0.100 4.219 4.320 -0.000 0.000 0.220 109 A C 0.729 178.337 177.584 0.039 0.000 1.164 109 A CA 1.559 53.666 52.037 0.116 0.000 0.643 109 A CB -0.793 18.251 19.000 0.074 0.000 0.806 109 A HN 0.482 nan 8.150 nan 0.000 0.451 110 L N -0.062 121.167 121.223 0.009 0.000 2.388 110 L HA 0.381 4.721 4.340 -0.000 0.000 0.267 110 L C -1.867 174.891 176.870 -0.187 0.000 0.995 110 L CA -0.966 53.823 54.840 -0.085 0.000 0.864 110 L CB 2.309 44.339 42.059 -0.050 0.000 1.216 110 L HN 0.030 nan 8.230 nan 0.000 0.430 111 P HA 0.098 nan 4.420 nan 0.000 0.244 111 P C 1.565 178.690 177.300 -0.291 0.000 1.191 111 P CA 0.280 63.146 63.100 -0.390 0.000 0.829 111 P CB 0.239 31.637 31.700 -0.502 0.000 1.008 112 F N -0.018 119.912 119.950 -0.034 0.000 2.135 112 F HA -0.229 4.298 4.527 -0.000 0.000 0.300 112 F C 2.397 178.214 175.800 0.027 0.000 1.074 112 F CA 1.185 59.155 58.000 -0.051 0.000 1.262 112 F CB -1.554 37.410 39.000 -0.061 0.000 1.013 112 F HN -0.150 nan 8.300 nan 0.000 0.489 113 M N -0.938 118.747 119.600 0.142 0.000 2.267 113 M HA -0.142 4.338 4.480 -0.000 0.000 0.263 113 M C 1.706 177.980 176.300 -0.043 0.000 1.063 113 M CA 1.211 56.524 55.300 0.023 0.000 1.090 113 M CB -0.850 31.708 32.600 -0.070 0.000 1.392 113 M HN 0.166 nan 8.290 nan 0.000 0.422 114 L N -0.906 120.291 121.223 -0.043 0.000 2.607 114 L HA 0.282 4.622 4.340 -0.000 0.000 0.228 114 L C 0.895 177.736 176.870 -0.048 0.000 1.123 114 L CA -0.069 54.744 54.840 -0.046 0.000 0.890 114 L CB -1.267 40.764 42.059 -0.047 0.000 1.103 114 L HN 0.001 nan 8.230 nan 0.000 0.468 115 A N -0.413 122.355 122.820 -0.087 0.000 2.450 115 A HA 0.143 4.463 4.320 -0.000 0.000 0.255 115 A C 1.263 178.690 177.584 -0.261 0.000 1.096 115 A CA -0.074 51.791 52.037 -0.287 0.000 0.778 115 A CB 0.244 18.930 19.000 -0.524 0.000 1.031 115 A HN 0.304 nan 8.150 nan 0.000 0.494 116 E N 1.225 121.237 120.200 -0.313 0.000 2.340 116 E HA 0.145 4.494 4.350 -0.000 0.000 0.194 116 E C 0.044 176.323 176.600 -0.535 0.000 0.996 116 E CA 0.216 56.376 56.400 -0.400 0.000 0.869 116 E CB 0.020 29.427 29.700 -0.488 0.000 0.835 116 E HN 0.740 nan 8.360 nan 0.000 0.493 117 F N -1.035 118.684 119.950 -0.385 0.000 2.399 117 F HA 0.435 4.962 4.527 -0.000 0.000 0.328 117 F C 0.856 176.605 175.800 -0.086 0.000 1.084 117 F CA -1.021 56.758 58.000 -0.369 0.000 1.053 117 F CB 0.767 39.612 39.000 -0.259 0.000 1.209 117 F HN -0.279 nan 8.300 nan 0.000 0.502 118 D N 1.162 121.575 120.400 0.021 0.000 2.110 118 D HA 0.166 4.806 4.640 -0.000 0.000 0.202 118 D C 0.873 177.029 176.300 -0.239 0.000 0.975 118 D CA 1.448 55.418 54.000 -0.050 0.000 0.839 118 D CB 0.020 40.964 40.800 0.241 0.000 0.996 118 D HN 0.758 nan 8.370 nan 0.000 0.464 119 G N -0.537 108.104 108.800 -0.266 0.000 2.975 119 G HA2 0.531 4.491 3.960 -0.000 0.000 0.291 119 G HA3 0.531 4.491 3.960 -0.000 0.000 0.291 119 G C -1.366 173.107 174.900 -0.711 0.000 1.334 119 G CA -0.368 44.188 45.100 -0.907 0.000 0.843 119 G HN -0.010 nan 8.290 nan 0.000 0.548 120 V N -0.824 118.418 119.914 -1.120 0.000 2.962 120 V HA 0.686 4.806 4.120 -0.000 0.000 0.313 120 V C -0.687 175.058 176.094 -0.582 0.000 1.099 120 V CA -0.787 61.082 62.300 -0.718 0.000 0.971 120 V CB 1.962 33.501 31.823 -0.473 0.000 1.028 120 V HN 0.535 nan 8.190 nan 0.000 0.430 121 V N 2.061 121.673 119.914 -0.504 0.000 2.376 121 V HA 0.638 4.758 4.120 -0.000 0.000 0.287 121 V C 0.660 176.640 176.094 -0.190 0.000 1.015 121 V CA -0.296 61.781 62.300 -0.372 0.000 0.834 121 V CB 1.601 33.115 31.823 -0.516 0.000 1.001 121 V HN 1.058 nan 8.190 nan 0.000 0.428 122 G N 4.988 113.748 108.800 -0.067 0.000 2.403 122 G HA2 0.480 4.440 3.960 -0.000 0.000 0.259 122 G HA3 0.480 4.440 3.960 -0.000 0.000 0.259 122 G C 0.217 175.102 174.900 -0.025 0.000 1.244 122 G CA -0.400 44.703 45.100 0.005 0.000 0.849 122 G HN 0.637 nan 8.290 nan 0.000 0.532 123 M N 2.993 122.560 119.600 -0.055 0.000 2.785 123 M HA 0.240 4.720 4.480 -0.000 0.000 0.374 123 M C 0.799 177.115 176.300 0.026 0.000 1.221 123 M CA -0.317 54.876 55.300 -0.178 0.000 0.912 123 M CB 1.034 33.364 32.600 -0.452 0.000 1.355 123 M HN 0.532 nan 8.290 nan 0.000 0.513 124 G N 0.319 109.182 108.800 0.105 0.000 2.491 124 G HA2 0.665 4.624 3.960 -0.000 0.000 0.327 124 G HA3 0.665 4.624 3.960 -0.000 0.000 0.327 124 G C -0.516 174.416 174.900 0.054 0.000 1.189 124 G CA -0.467 44.732 45.100 0.165 0.000 0.956 124 G HN 0.104 nan 8.290 nan 0.000 0.491 125 F N -0.580 119.281 119.950 -0.147 0.000 2.408 125 F HA 0.286 4.812 4.527 -0.000 0.000 0.303 125 F C 1.811 177.580 175.800 -0.052 0.000 1.268 125 F CA -1.124 56.806 58.000 -0.116 0.000 1.218 125 F CB 0.368 39.242 39.000 -0.210 0.000 1.283 125 F HN 0.290 nan 8.300 nan 0.000 0.545 126 I N -0.141 120.535 120.570 0.177 0.000 3.111 126 I HA -0.073 4.096 4.170 -0.000 0.000 0.272 126 I C 1.306 177.452 176.117 0.048 0.000 1.268 126 I CA 0.734 62.087 61.300 0.087 0.000 1.467 126 I CB -0.303 37.739 38.000 0.070 0.000 1.087 126 I HN 0.602 nan 8.210 nan 0.000 0.467 127 E N 0.428 120.651 120.200 0.039 0.000 2.516 127 E HA -0.112 4.238 4.350 -0.000 0.000 0.199 127 E C 1.222 177.812 176.600 -0.016 0.000 1.069 127 E CA 0.477 56.863 56.400 -0.025 0.000 0.876 127 E CB 0.200 29.835 29.700 -0.110 0.000 0.843 127 E HN 0.542 nan 8.360 nan 0.000 0.530 128 Q N -1.112 118.701 119.800 0.021 0.000 2.179 128 Q HA 0.279 4.619 4.340 -0.000 0.000 0.244 128 Q C 0.195 176.209 176.000 0.022 0.000 0.808 128 Q CA 0.055 55.870 55.803 0.021 0.000 0.955 128 Q CB 0.696 29.463 28.738 0.048 0.000 1.141 128 Q HN 0.125 nan 8.270 nan 0.000 0.485 129 A N 2.496 125.333 122.820 0.029 0.000 2.491 129 A HA 0.256 4.576 4.320 -0.000 0.000 0.261 129 A C 0.471 178.055 177.584 -0.000 0.000 1.101 129 A CA -0.197 51.854 52.037 0.024 0.000 0.772 129 A CB -0.196 18.823 19.000 0.032 0.000 1.043 129 A HN 0.233 nan 8.150 nan 0.000 0.501 130 I N 2.230 122.793 120.570 -0.012 0.000 2.683 130 I HA 0.157 4.326 4.170 -0.000 0.000 0.286 130 I C 1.581 177.680 176.117 -0.029 0.000 1.175 130 I CA 1.552 62.832 61.300 -0.034 0.000 1.429 130 I CB 0.069 38.031 38.000 -0.064 0.000 1.371 130 I HN 1.043 nan 8.210 nan 0.000 0.569 131 G N 5.474 114.255 108.800 -0.032 0.000 2.184 131 G HA2 -0.375 3.584 3.960 -0.000 0.000 0.264 131 G HA3 -0.375 3.584 3.960 -0.000 0.000 0.264 131 G C 0.677 175.564 174.900 -0.022 0.000 0.975 131 G CA 0.357 45.438 45.100 -0.030 0.000 0.642 131 G HN 0.737 nan 8.290 nan 0.000 0.536 132 R N -2.082 118.410 120.500 -0.013 0.000 3.267 132 R HA -0.094 4.246 4.340 -0.000 0.000 0.254 132 R C 0.423 176.720 176.300 -0.005 0.000 0.993 132 R CA 1.025 57.121 56.100 -0.006 0.000 0.670 132 R CB -2.340 27.953 30.300 -0.010 0.000 1.125 132 R HN 1.741 nan 8.270 nan 0.000 0.434 133 V N -1.632 118.281 119.914 -0.001 0.000 2.394 133 V HA 0.479 4.598 4.120 -0.000 0.000 0.282 133 V C 0.707 176.809 176.094 0.015 0.000 1.031 133 V CA -0.411 61.888 62.300 -0.001 0.000 0.881 133 V CB 2.047 33.863 31.823 -0.012 0.000 0.982 133 V HN 0.277 nan 8.190 nan 0.000 0.451 134 T N 9.442 124.004 114.554 0.014 0.000 2.758 134 T HA 0.172 4.522 4.350 -0.000 0.000 0.281 134 T C -2.320 172.400 174.700 0.034 0.000 0.963 134 T CA 0.121 62.236 62.100 0.025 0.000 1.201 134 T CB 0.003 68.882 68.868 0.019 0.000 0.906 134 T HN 0.780 nan 8.240 nan 0.000 0.528 135 P HA 0.154 nan 4.420 nan 0.000 0.269 135 P C 1.365 178.704 177.300 0.065 0.000 1.209 135 P CA -0.420 62.714 63.100 0.057 0.000 0.776 135 P CB 0.602 32.342 31.700 0.066 0.000 0.876 136 I N 1.949 122.554 120.570 0.059 0.000 2.130 136 I HA -0.382 3.788 4.170 -0.000 0.000 0.241 136 I C 1.889 178.068 176.117 0.105 0.000 1.023 136 I CA 1.936 63.274 61.300 0.064 0.000 1.293 136 I CB -0.246 37.785 38.000 0.051 0.000 1.001 136 I HN 0.234 nan 8.210 nan 0.000 0.407 137 F N 1.490 121.414 119.950 -0.043 0.000 2.186 137 F HA -0.239 4.287 4.527 -0.000 0.000 0.299 137 F C 2.087 177.889 175.800 0.002 0.000 1.090 137 F CA 1.941 59.920 58.000 -0.035 0.000 1.307 137 F CB -0.375 38.571 39.000 -0.090 0.000 1.019 137 F HN 0.170 nan 8.300 nan 0.000 0.489 138 D N 0.042 120.544 120.400 0.171 0.000 2.190 138 D HA -0.194 4.446 4.640 -0.000 0.000 0.200 138 D C 1.736 178.043 176.300 0.011 0.000 0.992 138 D CA 1.266 55.322 54.000 0.093 0.000 0.854 138 D CB -0.454 40.403 40.800 0.095 0.000 0.936 138 D HN 0.301 nan 8.370 nan 0.000 0.462 139 N N -0.052 118.645 118.700 -0.005 0.000 2.216 139 N HA 0.009 4.749 4.740 -0.000 0.000 0.183 139 N C 1.809 177.265 175.510 -0.090 0.000 1.017 139 N CA 0.343 53.372 53.050 -0.034 0.000 0.861 139 N CB -0.108 38.369 38.487 -0.016 0.000 0.986 139 N HN 0.262 nan 8.380 nan 0.000 0.428 140 I N 0.054 120.519 120.570 -0.175 0.000 2.676 140 I HA -0.118 4.052 4.170 -0.000 0.000 0.259 140 I C 1.176 177.114 176.117 -0.298 0.000 1.194 140 I CA 0.561 61.699 61.300 -0.270 0.000 1.473 140 I CB -0.005 37.728 38.000 -0.445 0.000 1.096 140 I HN 0.075 nan 8.210 nan 0.000 0.443 141 I N 0.610 121.012 120.570 -0.280 0.000 2.703 141 I HA -0.126 4.044 4.170 -0.000 0.000 0.259 141 I C 2.592 178.658 176.117 -0.086 0.000 1.151 141 I CA 1.257 62.446 61.300 -0.185 0.000 1.470 141 I CB -0.685 37.252 38.000 -0.105 0.000 1.112 141 I HN 0.194 nan 8.210 nan 0.000 0.437 142 S N -0.542 115.120 115.700 -0.064 0.000 2.603 142 S HA -0.114 4.356 4.470 -0.000 0.000 0.229 142 S C 1.605 176.181 174.600 -0.040 0.000 0.972 142 S CA 0.465 58.644 58.200 -0.035 0.000 0.935 142 S CB -0.351 62.837 63.200 -0.020 0.000 0.769 142 S HN 0.538 nan 8.310 nan 0.000 0.536 143 Q N 0.574 120.337 119.800 -0.062 0.000 2.384 143 Q HA 0.258 4.597 4.340 -0.000 0.000 0.207 143 Q C 1.272 177.246 176.000 -0.045 0.000 0.904 143 Q CA 0.366 56.136 55.803 -0.054 0.000 0.933 143 Q CB -0.223 28.475 28.738 -0.067 0.000 1.077 143 Q HN 0.757 nan 8.270 nan 0.000 0.522 144 G N 1.092 109.864 108.800 -0.048 0.000 2.296 144 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.282 144 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.282 144 G C 0.680 175.559 174.900 -0.034 0.000 1.014 144 G CA 0.762 45.842 45.100 -0.034 0.000 0.812 144 G HN 0.429 nan 8.290 nan 0.000 0.508 145 V N -2.341 117.544 119.914 -0.048 0.000 2.374 145 V HA 0.347 4.466 4.120 -0.000 0.000 0.241 145 V C 1.906 177.984 176.094 -0.028 0.000 1.034 145 V CA 0.657 62.936 62.300 -0.035 0.000 1.037 145 V CB -0.598 31.203 31.823 -0.036 0.000 0.682 145 V HN 0.378 nan 8.190 nan 0.000 0.463 146 L N 1.741 122.938 121.223 -0.044 0.000 2.693 146 L HA -0.143 4.197 4.340 -0.000 0.000 0.292 146 L C 1.878 178.753 176.870 0.007 0.000 1.243 146 L CA 0.853 55.682 54.840 -0.018 0.000 0.903 146 L CB -0.101 41.936 42.059 -0.037 0.000 1.160 146 L HN 0.449 nan 8.230 nan 0.000 0.496 147 K N 2.355 122.769 120.400 0.024 0.000 2.097 147 K HA -0.087 4.233 4.320 -0.000 0.000 0.206 147 K C 0.602 177.220 176.600 0.030 0.000 1.049 147 K CA 1.330 57.632 56.287 0.025 0.000 0.933 147 K CB 0.273 32.792 32.500 0.031 0.000 0.717 147 K HN 0.640 nan 8.250 nan 0.000 0.442 148 E N -0.401 119.829 120.200 0.049 0.000 2.356 148 E HA 0.027 4.376 4.350 -0.000 0.000 0.275 148 E C -1.611 175.053 176.600 0.106 0.000 0.904 148 E CA -0.543 55.892 56.400 0.059 0.000 0.757 148 E CB 1.533 31.263 29.700 0.050 0.000 1.232 148 E HN 0.028 nan 8.360 nan 0.000 0.442 149 D N 3.864 124.333 120.400 0.114 0.000 3.085 149 D HA 0.130 4.770 4.640 -0.000 0.000 0.243 149 D C -0.630 175.833 176.300 0.272 0.000 1.232 149 D CA 0.118 54.238 54.000 0.200 0.000 0.913 149 D CB -0.232 40.655 40.800 0.144 0.000 1.108 149 D HN 0.237 nan 8.370 nan 0.000 0.468 150 V N -1.163 118.920 119.914 0.282 0.000 3.130 150 V HA 0.826 4.945 4.120 -0.000 0.000 0.310 150 V C -0.973 175.271 176.094 0.249 0.000 1.158 150 V CA -1.166 61.220 62.300 0.142 0.000 1.029 150 V CB 1.915 33.721 31.823 -0.028 0.000 1.057 150 V HN 0.062 nan 8.190 nan 0.000 0.436 151 F N -0.061 119.886 119.950 -0.004 0.000 2.578 151 F HA 0.962 5.489 4.527 -0.000 0.000 0.311 151 F C -0.430 175.385 175.800 0.025 0.000 1.094 151 F CA -0.739 57.250 58.000 -0.018 0.000 0.923 151 F CB 1.657 40.511 39.000 -0.244 0.000 1.230 151 F HN 0.626 nan 8.300 nan 0.000 0.450 152 S N 2.072 117.821 115.700 0.082 0.000 2.542 152 S HA 0.732 5.201 4.470 -0.000 0.000 0.293 152 S C -1.470 173.050 174.600 -0.134 0.000 1.089 152 S CA -0.622 57.552 58.200 -0.043 0.000 0.961 152 S CB 1.740 64.962 63.200 0.037 0.000 1.062 152 S HN 0.485 nan 8.310 nan 0.000 0.483 153 F N 2.140 121.797 119.950 -0.488 0.000 2.420 153 F HA 0.506 5.033 4.527 -0.000 0.000 0.342 153 F C -0.383 174.952 175.800 -0.775 0.000 1.113 153 F CA -0.858 56.810 58.000 -0.553 0.000 1.059 153 F CB 1.086 39.762 39.000 -0.540 0.000 1.128 153 F HN 0.689 nan 8.300 nan 0.000 0.475 154 Y N 4.441 124.360 120.300 -0.634 0.000 2.338 154 Y HA 0.506 5.056 4.550 -0.000 0.000 0.333 154 Y C -2.036 173.747 175.900 -0.195 0.000 0.968 154 Y CA -1.317 56.545 58.100 -0.398 0.000 1.123 154 Y CB 0.712 39.093 38.460 -0.131 0.000 1.165 154 Y HN 0.433 nan 8.280 nan 0.000 0.452 155 Y N 6.011 125.786 120.300 -0.874 0.000 2.447 155 Y HA 0.284 4.834 4.550 -0.000 0.000 0.325 155 Y C 0.459 175.760 175.900 -0.999 0.000 0.976 155 Y CA -1.422 56.125 58.100 -0.922 0.000 1.280 155 Y CB 0.785 38.777 38.460 -0.782 0.000 1.104 155 Y HN 0.758 nan 8.280 nan 0.000 0.486 156 N N 2.682 120.905 118.700 -0.795 0.000 2.263 156 N HA 0.144 4.884 4.740 -0.000 0.000 0.239 156 N C 0.182 175.667 175.510 -0.042 0.000 1.317 156 N CA -0.428 52.381 53.050 -0.403 0.000 0.909 156 N CB 0.815 39.250 38.487 -0.087 0.000 1.171 156 N HN 0.620 nan 8.380 nan 0.000 0.492 157 R N 1.093 121.613 120.500 0.034 0.000 2.758 157 R HA 0.276 4.615 4.340 -0.000 0.000 0.265 157 R C -0.749 175.588 176.300 0.062 0.000 1.016 157 R CA -0.547 55.599 56.100 0.078 0.000 1.040 157 R CB 0.543 30.884 30.300 0.068 0.000 1.152 157 R HN 0.507 nan 8.270 nan 0.000 0.503 158 D N -0.011 120.411 120.400 0.037 0.000 2.349 158 D HA 0.027 4.667 4.640 -0.000 0.000 0.239 158 D C 0.579 176.887 176.300 0.013 0.000 1.315 158 D CA 0.611 54.610 54.000 -0.002 0.000 0.937 158 D CB 1.101 41.870 40.800 -0.052 0.000 1.133 158 D HN 0.652 nan 8.370 nan 0.000 0.489 159 S N -1.264 114.437 115.700 0.002 0.000 4.002 159 S HA 0.485 4.955 4.470 -0.000 0.000 0.167 159 S C -0.299 174.301 174.600 -0.000 0.000 0.914 159 S CA 0.745 58.951 58.200 0.011 0.000 1.110 159 S CB 0.340 63.554 63.200 0.024 0.000 1.714 159 S HN 0.641 nan 8.310 nan 0.000 0.858 160 S N 0.142 115.866 115.700 0.040 0.000 2.606 160 S HA 0.272 4.742 4.470 -0.000 0.000 0.274 160 S C -1.724 172.918 174.600 0.069 0.000 1.092 160 S CA -0.400 57.835 58.200 0.059 0.000 1.013 160 S CB -0.061 63.181 63.200 0.069 0.000 1.223 160 S HN 1.308 nan 8.310 nan 0.000 0.464 161 L N 2.674 123.954 121.223 0.095 0.000 2.312 161 L HA 0.625 4.964 4.340 -0.000 0.000 0.287 161 L C 1.484 178.430 176.870 0.127 0.000 1.091 161 L CA 0.561 55.463 54.840 0.103 0.000 0.846 161 L CB -0.007 42.119 42.059 0.112 0.000 1.219 161 L HN 0.983 nan 8.230 nan 0.000 0.439 162 G N 3.475 112.329 108.800 0.089 0.000 2.556 162 G HA2 0.125 4.085 3.960 -0.000 0.000 0.220 162 G HA3 0.125 4.085 3.960 -0.000 0.000 0.220 162 G C 0.671 175.641 174.900 0.117 0.000 1.156 162 G CA 0.788 45.945 45.100 0.094 0.000 0.766 162 G HN 1.058 nan 8.290 nan 0.000 0.583 163 G N -2.508 106.362 108.800 0.116 0.000 2.321 163 G HA2 0.506 4.466 3.960 -0.000 0.000 0.296 163 G HA3 0.506 4.466 3.960 -0.000 0.000 0.296 163 G C -1.978 173.003 174.900 0.135 0.000 1.287 163 G CA 0.291 45.444 45.100 0.088 0.000 0.846 163 G HN 0.666 nan 8.290 nan 0.000 0.508 164 Q N -0.326 119.520 119.800 0.076 0.000 2.518 164 Q HA 0.397 4.737 4.340 -0.000 0.000 0.254 164 Q C -1.835 174.018 176.000 -0.246 0.000 0.962 164 Q CA -0.583 55.196 55.803 -0.040 0.000 0.982 164 Q CB 1.818 30.592 28.738 0.061 0.000 1.516 164 Q HN 0.669 nan 8.270 nan 0.000 0.426 165 I N 1.746 122.073 120.570 -0.405 0.000 2.664 165 I HA 0.617 4.787 4.170 -0.000 0.000 0.308 165 I C -0.299 175.685 176.117 -0.222 0.000 0.984 165 I CA -1.062 59.909 61.300 -0.549 0.000 1.213 165 I CB 1.942 39.444 38.000 -0.830 0.000 1.379 165 I HN 0.352 nan 8.210 nan 0.000 0.501 166 V N 5.294 125.145 119.914 -0.105 0.000 2.524 166 V HA 0.353 4.473 4.120 -0.000 0.000 0.297 166 V C -0.428 175.739 176.094 0.121 0.000 1.035 166 V CA -0.560 61.761 62.300 0.034 0.000 0.867 166 V CB 1.527 33.418 31.823 0.114 0.000 1.004 166 V HN 0.424 nan 8.190 nan 0.000 0.426 167 L N 4.361 125.674 121.223 0.150 0.000 2.264 167 L HA 0.900 5.240 4.340 -0.000 0.000 0.289 167 L C 1.170 178.182 176.870 0.235 0.000 1.044 167 L CA 0.309 55.337 54.840 0.313 0.000 0.807 167 L CB 0.752 43.033 42.059 0.370 0.000 1.192 167 L HN 0.861 nan 8.230 nan 0.000 0.425 168 G N 2.393 111.364 108.800 0.284 0.000 2.953 168 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.201 168 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.201 168 G C 0.318 175.301 174.900 0.139 0.000 1.501 168 G CA -0.199 45.008 45.100 0.178 0.000 1.094 168 G HN 0.984 nan 8.290 nan 0.000 0.555 169 G N -0.376 108.500 108.800 0.126 0.000 3.039 169 G HA2 0.704 4.664 3.960 -0.000 0.000 0.159 169 G HA3 0.704 4.664 3.960 -0.000 0.000 0.159 169 G C -0.410 174.572 174.900 0.137 0.000 1.284 169 G CA 0.869 46.034 45.100 0.108 0.000 0.996 169 G HN 1.264 nan 8.290 nan 0.000 0.592 170 S N -1.411 114.394 115.700 0.175 0.000 2.618 170 S HA 0.512 4.982 4.470 -0.000 0.000 0.277 170 S C -2.073 172.689 174.600 0.269 0.000 1.138 170 S CA -0.486 57.895 58.200 0.302 0.000 0.844 170 S CB 2.106 65.495 63.200 0.316 0.000 1.127 170 S HN 0.469 nan 8.310 nan 0.000 0.474 171 D N 1.623 122.201 120.400 0.296 0.000 2.438 171 D HA 0.410 5.050 4.640 -0.000 0.000 0.257 171 D C -2.069 174.028 176.300 -0.339 0.000 1.148 171 D CA -2.024 52.007 54.000 0.053 0.000 0.902 171 D CB 1.478 42.366 40.800 0.147 0.000 1.062 171 D HN 0.052 nan 8.370 nan 0.000 0.518 172 P HA -0.099 nan 4.420 nan 0.000 0.234 172 P C 0.783 177.607 177.300 -0.794 0.000 1.162 172 P CA 0.631 63.173 63.100 -0.930 0.000 0.759 172 P CB 0.305 31.715 31.700 -0.483 0.000 0.813 173 Q N -1.520 117.902 119.800 -0.630 0.000 2.204 173 Q HA 0.026 4.365 4.340 -0.000 0.000 0.209 173 Q C 0.417 175.700 176.000 -1.193 0.000 0.861 173 Q CA 0.363 55.734 55.803 -0.720 0.000 0.971 173 Q CB -0.369 28.038 28.738 -0.552 0.000 1.095 173 Q HN 0.393 nan 8.270 nan 0.000 0.486 174 H N -1.701 117.065 119.070 -0.506 0.000 2.986 174 H HA 0.162 4.718 4.556 -0.000 0.000 0.267 174 H C -0.698 174.524 175.328 -0.177 0.000 1.072 174 H CA 0.029 55.846 56.048 -0.386 0.000 1.202 174 H CB 0.729 30.237 29.762 -0.423 0.000 1.535 174 H HN 0.150 nan 8.280 nan 0.000 0.522 175 Y N -1.881 118.191 120.300 -0.381 0.000 2.644 175 Y HA 0.684 5.234 4.550 -0.000 0.000 0.338 175 Y C -1.304 174.432 175.900 -0.274 0.000 1.119 175 Y CA -1.556 56.363 58.100 -0.302 0.000 1.060 175 Y CB 1.450 39.606 38.460 -0.508 0.000 1.294 175 Y HN -0.196 nan 8.280 nan 0.000 0.472 176 E N 0.392 120.610 120.200 0.031 0.000 2.317 176 E HA 0.567 4.916 4.350 -0.000 0.000 0.270 176 E C -0.109 176.506 176.600 0.025 0.000 0.885 176 E CA -0.422 55.962 56.400 -0.026 0.000 0.760 176 E CB 2.237 31.915 29.700 -0.035 0.000 1.227 176 E HN 1.171 nan 8.360 nan 0.000 0.434 177 G N 2.442 111.242 108.800 -0.000 0.000 2.498 177 G HA2 -0.276 3.683 3.960 -0.000 0.000 0.245 177 G HA3 -0.276 3.683 3.960 -0.000 0.000 0.245 177 G C -0.564 174.313 174.900 -0.038 0.000 1.204 177 G CA -0.141 44.956 45.100 -0.005 0.000 0.933 177 G HN 0.615 nan 8.290 nan 0.000 0.574 178 N N -1.165 117.462 118.700 -0.120 0.000 2.357 178 N HA 0.616 5.356 4.740 -0.000 0.000 0.284 178 N C -0.796 174.409 175.510 -0.508 0.000 1.236 178 N CA -0.897 52.011 53.050 -0.237 0.000 0.774 178 N CB 1.506 39.929 38.487 -0.107 0.000 1.534 178 N HN 0.316 nan 8.380 nan 0.000 0.478 179 F N 0.839 120.479 119.950 -0.516 0.000 2.490 179 F HA 0.161 4.688 4.527 -0.000 0.000 0.336 179 F C 0.483 175.627 175.800 -1.093 0.000 1.178 179 F CA 0.485 58.040 58.000 -0.743 0.000 1.301 179 F CB 0.359 38.783 39.000 -0.960 0.000 1.175 179 F HN 0.328 nan 8.300 nan 0.000 0.593 180 H N 0.305 119.261 119.070 -0.191 0.000 2.547 180 H HA 0.346 4.902 4.556 -0.000 0.000 0.342 180 H C -1.384 173.760 175.328 -0.308 0.000 1.048 180 H CA -0.685 55.291 56.048 -0.120 0.000 1.204 180 H CB 0.877 30.693 29.762 0.090 0.000 1.493 180 H HN 0.363 nan 8.280 nan 0.000 0.511 181 Y N 2.785 123.142 120.300 0.096 0.000 2.320 181 Y HA 0.395 4.945 4.550 -0.000 0.000 0.334 181 Y C -0.288 175.604 175.900 -0.012 0.000 1.055 181 Y CA -0.786 57.295 58.100 -0.031 0.000 1.143 181 Y CB 0.653 39.087 38.460 -0.045 0.000 1.193 181 Y HN 0.443 nan 8.280 nan 0.000 0.477 182 I N 3.794 124.420 120.570 0.093 0.000 2.498 182 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 182 I C -1.094 175.058 176.117 0.059 0.000 1.032 182 I CA -0.953 60.382 61.300 0.057 0.000 1.073 182 I CB 1.779 39.789 38.000 0.018 0.000 1.251 182 I HN 0.534 nan 8.210 nan 0.000 0.426 183 N N 6.057 124.797 118.700 0.067 0.000 2.392 183 N HA 0.601 5.341 4.740 -0.000 0.000 0.283 183 N C -0.773 174.778 175.510 0.069 0.000 1.003 183 N CA -0.913 52.176 53.050 0.066 0.000 0.892 183 N CB 1.118 39.630 38.487 0.041 0.000 1.193 183 N HN 0.424 nan 8.380 nan 0.000 0.487 184 L N 0.291 121.571 121.223 0.095 0.000 2.503 184 L HA 0.098 4.438 4.340 -0.000 0.000 0.287 184 L C 1.433 178.318 176.870 0.026 0.000 1.252 184 L CA -0.347 54.541 54.840 0.081 0.000 0.835 184 L CB -0.445 41.683 42.059 0.116 0.000 1.099 184 L HN 0.422 nan 8.230 nan 0.000 0.516 185 I N -1.122 119.457 120.570 0.015 0.000 2.170 185 I HA -0.061 4.109 4.170 -0.000 0.000 0.208 185 I C 1.359 177.446 176.117 -0.050 0.000 1.047 185 I CA 1.073 62.368 61.300 -0.008 0.000 1.354 185 I CB -0.872 37.126 38.000 -0.003 0.000 1.139 185 I HN 0.662 nan 8.210 nan 0.000 0.397 186 K N 0.771 121.120 120.400 -0.084 0.000 2.120 186 K HA 0.204 4.524 4.320 -0.000 0.000 0.245 186 K C -0.111 176.344 176.600 -0.241 0.000 1.024 186 K CA -0.129 56.074 56.287 -0.140 0.000 0.906 186 K CB 0.346 32.756 32.500 -0.150 0.000 1.051 186 K HN 0.297 nan 8.250 nan 0.000 0.491 187 T N -0.836 113.529 114.554 -0.315 0.000 2.922 187 T HA 0.512 4.862 4.350 -0.000 0.000 0.285 187 T C 0.776 174.936 174.700 -0.900 0.000 1.005 187 T CA 0.746 62.495 62.100 -0.585 0.000 1.061 187 T CB 0.610 69.228 68.868 -0.418 0.000 1.007 187 T HN 0.647 nan 8.240 nan 0.000 0.502 188 G N 1.689 109.321 108.800 -1.947 0.000 2.352 188 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.204 188 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.204 188 G C -0.316 174.065 174.900 -0.865 0.000 1.004 188 G CA 0.029 44.306 45.100 -1.371 0.000 0.648 188 G HN 1.043 nan 8.290 nan 0.000 0.491 189 V N -0.288 119.210 119.914 -0.694 0.000 2.709 189 V HA 0.570 4.690 4.120 -0.000 0.000 0.308 189 V C -0.176 175.900 176.094 -0.029 0.000 1.062 189 V CA -0.863 61.319 62.300 -0.196 0.000 0.901 189 V CB 1.557 33.326 31.823 -0.090 0.000 1.003 189 V HN 0.332 nan 8.190 nan 0.000 0.425 190 W N 2.790 124.238 121.300 0.246 0.000 1.435 190 W HA 0.374 5.034 4.660 -0.000 0.000 0.471 190 W C 0.710 177.313 176.519 0.140 0.000 0.590 190 W CA -0.190 57.286 57.345 0.218 0.000 2.419 190 W CB -0.201 29.349 29.460 0.150 0.000 1.251 190 W HN 0.531 nan 8.180 nan 0.000 0.338 191 Q N 1.640 121.596 119.800 0.261 0.000 2.215 191 Q HA 0.753 5.093 4.340 -0.000 0.000 0.256 191 Q C -0.094 175.997 176.000 0.152 0.000 0.972 191 Q CA -1.119 54.791 55.803 0.178 0.000 0.889 191 Q CB 2.599 31.401 28.738 0.106 0.000 1.281 191 Q HN 0.371 nan 8.270 nan 0.000 0.456 192 I N -2.301 118.342 120.570 0.122 0.000 2.752 192 I HA 0.355 4.524 4.170 -0.000 0.000 0.295 192 I C -0.866 175.300 176.117 0.081 0.000 1.219 192 I CA -1.190 60.168 61.300 0.097 0.000 1.030 192 I CB 2.059 40.116 38.000 0.094 0.000 1.259 192 I HN 0.303 nan 8.210 nan 0.000 0.423 193 Q N 4.240 124.082 119.800 0.069 0.000 2.352 193 Q HA 0.370 4.710 4.340 -0.000 0.000 0.260 193 Q C -0.987 175.049 176.000 0.062 0.000 0.976 193 Q CA -0.000 55.843 55.803 0.067 0.000 0.881 193 Q CB 1.826 30.602 28.738 0.063 0.000 1.235 193 Q HN 0.795 nan 8.270 nan 0.000 0.419 194 M N 2.782 122.420 119.600 0.065 0.000 2.114 194 M HA 0.198 4.677 4.480 -0.000 0.000 0.332 194 M C 0.025 176.369 176.300 0.074 0.000 1.014 194 M CA -0.265 55.064 55.300 0.049 0.000 0.956 194 M CB 0.788 33.397 32.600 0.016 0.000 1.551 194 M HN 0.250 nan 8.290 nan 0.000 0.427 195 K N 2.557 123.037 120.400 0.132 0.000 2.432 195 K HA 0.416 4.736 4.320 -0.000 0.000 0.196 195 K C 0.417 177.095 176.600 0.129 0.000 1.038 195 K CA 0.504 56.915 56.287 0.207 0.000 0.986 195 K CB 0.173 32.920 32.500 0.411 0.000 0.782 195 K HN 0.848 nan 8.250 nan 0.000 0.485 196 G N -1.325 107.518 108.800 0.071 0.000 2.328 196 G HA2 0.329 4.289 3.960 -0.000 0.000 0.299 196 G HA3 0.329 4.289 3.960 -0.000 0.000 0.299 196 G C -1.880 172.927 174.900 -0.154 0.000 1.435 196 G CA -0.957 44.128 45.100 -0.025 0.000 0.865 196 G HN -0.174 nan 8.290 nan 0.000 0.601 197 V N 0.235 120.011 119.914 -0.231 0.000 2.483 197 V HA 0.686 4.806 4.120 -0.000 0.000 0.297 197 V C 0.012 175.934 176.094 -0.286 0.000 1.027 197 V CA -0.789 61.257 62.300 -0.422 0.000 0.855 197 V CB 1.654 33.066 31.823 -0.685 0.000 0.995 197 V HN 0.754 nan 8.190 nan 0.000 0.424 198 S N 3.600 119.124 115.700 -0.294 0.000 2.532 198 S HA 0.492 4.962 4.470 -0.000 0.000 0.318 198 S C -0.202 174.284 174.600 -0.191 0.000 1.083 198 S CA -0.337 57.751 58.200 -0.186 0.000 1.131 198 S CB 1.272 64.397 63.200 -0.125 0.000 0.973 198 S HN 0.500 nan 8.310 nan 0.000 0.468 199 V N 4.240 124.064 119.914 -0.151 0.000 2.432 199 V HA 0.669 4.789 4.120 -0.000 0.000 0.275 199 V C 1.132 177.188 176.094 -0.063 0.000 1.043 199 V CA 1.143 63.375 62.300 -0.113 0.000 0.925 199 V CB 0.443 32.215 31.823 -0.086 0.000 0.985 199 V HN 1.143 nan 8.190 nan 0.000 0.466 200 G N 5.337 114.116 108.800 -0.034 0.000 2.833 200 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 200 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 200 G C 0.792 175.676 174.900 -0.027 0.000 1.412 200 G CA 0.659 45.748 45.100 -0.019 0.000 0.986 200 G HN 0.871 nan 8.290 nan 0.000 0.556 201 S N -0.725 114.956 115.700 -0.033 0.000 3.113 201 S HA 0.344 4.814 4.470 -0.000 0.000 0.265 201 S C 0.993 175.565 174.600 -0.047 0.000 1.079 201 S CA 1.246 59.424 58.200 -0.037 0.000 0.892 201 S CB -0.275 62.909 63.200 -0.027 0.000 0.880 201 S HN 1.793 nan 8.310 nan 0.000 0.444 202 S N 2.488 118.163 115.700 -0.041 0.000 2.537 202 S HA 0.174 4.644 4.470 -0.000 0.000 0.286 202 S C -0.015 174.551 174.600 -0.057 0.000 1.299 202 S CA -0.069 58.105 58.200 -0.043 0.000 1.067 202 S CB 0.665 63.846 63.200 -0.031 0.000 0.864 202 S HN 0.316 nan 8.310 nan 0.000 0.494 203 T N 4.240 118.758 114.554 -0.060 0.000 3.121 203 T HA 0.112 4.462 4.350 -0.000 0.000 0.256 203 T C 1.023 175.693 174.700 -0.051 0.000 0.942 203 T CA -0.066 61.993 62.100 -0.069 0.000 1.158 203 T CB -0.763 68.067 68.868 -0.064 0.000 0.963 203 T HN 0.518 nan 8.240 nan 0.000 0.660 204 L N 3.019 124.209 121.223 -0.055 0.000 2.599 204 L HA 0.262 4.602 4.340 -0.000 0.000 0.230 204 L C 0.031 176.895 176.870 -0.010 0.000 1.141 204 L CA 0.485 55.307 54.840 -0.030 0.000 0.877 204 L CB -0.301 41.741 42.059 -0.029 0.000 1.009 204 L HN 0.444 nan 8.230 nan 0.000 0.447 205 L N -4.182 117.028 121.223 -0.021 0.000 2.720 205 L HA 0.309 4.648 4.340 -0.000 0.000 0.261 205 L C 0.554 177.431 176.870 0.011 0.000 1.046 205 L CA -0.764 54.092 54.840 0.028 0.000 0.886 205 L CB 1.392 43.516 42.059 0.108 0.000 1.493 205 L HN -0.206 nan 8.230 nan 0.000 0.407 206 c N 0.338 118.983 118.600 0.076 0.000 4.191 206 c HA -0.166 4.404 4.570 -0.000 0.000 0.287 206 c C 1.042 175.153 174.090 0.035 0.000 1.494 206 c CA 1.096 57.467 56.329 0.070 0.000 1.999 206 c CB -2.308 40.224 42.510 0.037 0.000 1.363 206 c HN 0.915 nan 8.230 nan 0.000 0.788 207 E N 0.304 120.516 120.200 0.019 0.000 2.413 207 E HA 0.283 4.633 4.350 -0.000 0.000 0.263 207 E C 0.436 177.050 176.600 0.023 0.000 1.015 207 E CA 0.641 57.046 56.400 0.009 0.000 0.916 207 E CB 0.042 29.741 29.700 -0.002 0.000 0.947 207 E HN 0.648 nan 8.360 nan 0.000 0.440 208 D N 0.877 121.289 120.400 0.020 0.000 2.947 208 D HA -0.103 4.536 4.640 -0.000 0.000 0.224 208 D C 0.534 176.859 176.300 0.042 0.000 1.132 208 D CA 1.370 55.387 54.000 0.027 0.000 0.801 208 D CB -1.432 39.384 40.800 0.027 0.000 1.097 208 D HN 1.038 nan 8.370 nan 0.000 0.431 209 G N -0.732 108.098 108.800 0.050 0.000 2.960 209 G HA2 0.007 3.967 3.960 -0.000 0.000 0.267 209 G HA3 0.007 3.967 3.960 -0.000 0.000 0.267 209 G C 0.576 175.523 174.900 0.078 0.000 1.492 209 G CA 0.305 45.444 45.100 0.065 0.000 0.953 209 G HN 1.629 nan 8.290 nan 0.000 0.555 210 c N -2.357 116.300 118.600 0.094 0.000 3.233 210 c HA 0.760 5.330 4.570 -0.000 0.000 0.358 210 c C -0.504 173.662 174.090 0.128 0.000 1.461 210 c CA -1.069 55.338 56.329 0.129 0.000 1.180 210 c CB 0.579 43.215 42.510 0.209 0.000 1.604 210 c HN 1.277 nan 8.230 nan 0.000 0.437 211 L N 1.369 122.689 121.223 0.161 0.000 2.330 211 L HA 0.800 5.140 4.340 -0.000 0.000 0.271 211 L C 0.231 177.213 176.870 0.186 0.000 1.013 211 L CA -0.454 54.471 54.840 0.142 0.000 0.816 211 L CB 1.805 43.931 42.059 0.111 0.000 1.287 211 L HN 1.100 nan 8.230 nan 0.000 0.435 212 A N 2.932 125.834 122.820 0.137 0.000 2.340 212 A HA 0.624 4.944 4.320 -0.000 0.000 0.297 212 A C -1.110 176.546 177.584 0.120 0.000 1.195 212 A CA -0.401 51.711 52.037 0.125 0.000 0.769 212 A CB 1.039 20.056 19.000 0.028 0.000 1.163 212 A HN 0.603 nan 8.150 nan 0.000 0.472 213 L N 3.767 125.072 121.223 0.136 0.000 2.305 213 L HA 0.538 4.877 4.340 -0.000 0.000 0.281 213 L C -0.422 176.534 176.870 0.143 0.000 1.085 213 L CA -0.161 54.772 54.840 0.154 0.000 0.813 213 L CB 1.430 43.576 42.059 0.145 0.000 1.157 213 L HN 0.452 nan 8.230 nan 0.000 0.436 214 V N 4.650 124.689 119.914 0.208 0.000 2.339 214 V HA 0.324 4.444 4.120 -0.000 0.000 0.261 214 V C -0.373 175.794 176.094 0.121 0.000 1.058 214 V CA -0.588 61.830 62.300 0.197 0.000 0.897 214 V CB 0.391 32.410 31.823 0.326 0.000 1.052 214 V HN 0.796 nan 8.190 nan 0.000 0.480 215 D N 3.262 123.709 120.400 0.079 0.000 2.629 215 D HA 0.194 4.834 4.640 -0.000 0.000 0.250 215 D C 0.908 177.222 176.300 0.022 0.000 1.126 215 D CA -0.033 53.976 54.000 0.016 0.000 0.852 215 D CB 2.456 43.274 40.800 0.030 0.000 1.335 215 D HN 0.437 nan 8.370 nan 0.000 0.518 216 T N -0.370 114.124 114.554 -0.100 0.000 2.985 216 T HA 0.092 4.442 4.350 -0.000 0.000 0.266 216 T C 1.792 176.586 174.700 0.158 0.000 1.076 216 T CA 0.867 62.971 62.100 0.006 0.000 1.135 216 T CB -0.306 68.321 68.868 -0.402 0.000 0.890 216 T HN 0.459 nan 8.240 nan 0.000 0.480 217 G N 0.885 109.720 108.800 0.057 0.000 2.956 217 G HA2 0.468 4.428 3.960 -0.000 0.000 0.207 217 G HA3 0.468 4.428 3.960 -0.000 0.000 0.207 217 G C 0.411 175.349 174.900 0.062 0.000 1.162 217 G CA 0.026 45.146 45.100 0.033 0.000 0.796 217 G HN 0.817 nan 8.290 nan 0.000 0.527 218 A N -0.022 122.870 122.820 0.121 0.000 2.277 218 A HA 0.648 4.968 4.320 -0.000 0.000 0.318 218 A C 1.261 178.961 177.584 0.194 0.000 1.339 218 A CA -0.240 51.888 52.037 0.152 0.000 0.875 218 A CB 1.025 20.131 19.000 0.176 0.000 1.158 218 A HN 0.057 nan 8.150 nan 0.000 0.514 219 S N 1.201 116.985 115.700 0.141 0.000 2.400 219 S HA -0.037 4.433 4.470 -0.000 0.000 0.232 219 S C 0.419 175.294 174.600 0.458 0.000 1.025 219 S CA 1.470 59.786 58.200 0.193 0.000 0.993 219 S CB -0.301 62.869 63.200 -0.050 0.000 0.808 219 S HN 0.705 nan 8.310 nan 0.000 0.478 220 Y N -0.536 119.810 120.300 0.076 0.000 2.753 220 Y HA 0.560 5.110 4.550 -0.000 0.000 0.324 220 Y C 0.210 176.208 175.900 0.163 0.000 1.147 220 Y CA -2.516 55.618 58.100 0.057 0.000 1.173 220 Y CB 0.217 38.532 38.460 -0.241 0.000 1.361 220 Y HN -0.115 nan 8.280 nan 0.000 0.545 221 I N 1.495 122.266 120.570 0.335 0.000 2.365 221 I HA 0.311 4.481 4.170 -0.000 0.000 0.291 221 I C -0.251 176.126 176.117 0.433 0.000 1.004 221 I CA -0.256 61.237 61.300 0.323 0.000 1.311 221 I CB 1.070 39.247 38.000 0.295 0.000 1.401 221 I HN 0.531 nan 8.210 nan 0.000 0.491 222 S N 3.995 119.905 115.700 0.350 0.000 2.566 222 S HA 0.924 5.394 4.470 -0.000 0.000 0.298 222 S C -0.443 174.084 174.600 -0.121 0.000 1.083 222 S CA -0.769 57.523 58.200 0.153 0.000 0.978 222 S CB 2.228 65.458 63.200 0.050 0.000 1.073 222 S HN 0.838 nan 8.310 nan 0.000 0.491 223 G N 0.666 109.096 108.800 -0.617 0.000 2.706 223 G HA2 0.563 4.522 3.960 -0.000 0.000 0.297 223 G HA3 0.563 4.522 3.960 -0.000 0.000 0.297 223 G C -0.376 174.015 174.900 -0.848 0.000 1.403 223 G CA -0.448 43.691 45.100 -1.601 0.000 0.954 223 G HN 1.262 nan 8.290 nan 0.000 0.500 224 S N 0.857 116.127 115.700 -0.717 0.000 2.563 224 S HA 0.096 4.566 4.470 -0.000 0.000 0.269 224 S C 1.653 176.096 174.600 -0.261 0.000 1.364 224 S CA 1.031 59.019 58.200 -0.353 0.000 1.010 224 S CB 0.637 63.696 63.200 -0.234 0.000 0.877 224 S HN 0.646 nan 8.310 nan 0.000 0.549 225 T N 2.758 117.222 114.554 -0.151 0.000 2.536 225 T HA -0.213 4.137 4.350 -0.000 0.000 0.263 225 T C 2.239 176.897 174.700 -0.070 0.000 1.115 225 T CA 2.602 64.650 62.100 -0.086 0.000 1.180 225 T CB -1.260 67.585 68.868 -0.038 0.000 0.864 225 T HN 0.957 nan 8.240 nan 0.000 0.419 226 S N 1.210 116.879 115.700 -0.052 0.000 2.400 226 S HA -0.116 4.354 4.470 -0.000 0.000 0.232 226 S C 2.340 176.921 174.600 -0.030 0.000 1.025 226 S CA 1.376 59.560 58.200 -0.026 0.000 0.993 226 S CB -0.630 62.562 63.200 -0.013 0.000 0.808 226 S HN 0.344 nan 8.310 nan 0.000 0.478 227 S N 1.353 117.010 115.700 -0.071 0.000 2.368 227 S HA 0.110 4.580 4.470 -0.000 0.000 0.225 227 S C 1.762 176.326 174.600 -0.060 0.000 1.030 227 S CA 1.042 59.212 58.200 -0.049 0.000 0.999 227 S CB -0.347 62.738 63.200 -0.192 0.000 0.844 227 S HN 0.448 nan 8.310 nan 0.000 0.459 228 I N 1.490 121.962 120.570 -0.165 0.000 2.500 228 I HA -0.067 4.103 4.170 -0.000 0.000 0.252 228 I C 2.648 178.688 176.117 -0.128 0.000 1.142 228 I CA 0.893 62.089 61.300 -0.172 0.000 1.451 228 I CB -0.915 36.938 38.000 -0.245 0.000 1.093 228 I HN 0.448 nan 8.210 nan 0.000 0.430 229 E N 2.307 122.480 120.200 -0.045 0.000 2.070 229 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 229 E C 1.952 178.562 176.600 0.017 0.000 1.004 229 E CA 1.607 58.022 56.400 0.024 0.000 0.805 229 E CB 0.001 29.722 29.700 0.035 0.000 0.744 229 E HN 0.430 nan 8.360 nan 0.000 0.451 230 K N 0.297 120.703 120.400 0.009 0.000 2.001 230 K HA -0.130 4.190 4.320 -0.000 0.000 0.208 230 K C 2.524 179.129 176.600 0.009 0.000 1.048 230 K CA 1.068 57.366 56.287 0.018 0.000 0.932 230 K CB -0.440 32.076 32.500 0.028 0.000 0.715 230 K HN 0.145 nan 8.250 nan 0.000 0.437 231 L N 1.324 122.550 121.223 0.005 0.000 1.978 231 L HA -0.265 4.075 4.340 -0.000 0.000 0.218 231 L C 2.435 179.276 176.870 -0.049 0.000 1.075 231 L CA 1.662 56.495 54.840 -0.011 0.000 0.767 231 L CB -0.293 41.783 42.059 0.028 0.000 0.890 231 L HN 0.184 nan 8.230 nan 0.000 0.434 232 M N -0.355 119.182 119.600 -0.106 0.000 2.106 232 M HA -0.260 4.220 4.480 -0.000 0.000 0.259 232 M C 2.194 178.515 176.300 0.035 0.000 1.068 232 M CA 2.259 57.503 55.300 -0.092 0.000 1.100 232 M CB -1.492 30.952 32.600 -0.259 0.000 1.351 232 M HN 0.573 nan 8.290 nan 0.000 0.404 233 E N 0.613 120.839 120.200 0.044 0.000 2.033 233 E HA -0.225 4.125 4.350 -0.000 0.000 0.199 233 E C 2.006 178.631 176.600 0.043 0.000 1.011 233 E CA 1.967 58.401 56.400 0.055 0.000 0.815 233 E CB -0.432 29.294 29.700 0.043 0.000 0.755 233 E HN 0.379 nan 8.360 nan 0.000 0.451 234 A N 1.143 123.978 122.820 0.025 0.000 1.903 234 A HA -0.190 4.130 4.320 -0.000 0.000 0.219 234 A C 2.262 179.865 177.584 0.032 0.000 1.191 234 A CA 1.781 53.830 52.037 0.020 0.000 0.638 234 A CB -0.827 18.175 19.000 0.003 0.000 0.823 234 A HN 0.383 nan 8.150 nan 0.000 0.451 235 L N -1.377 119.868 121.223 0.036 0.000 2.552 235 L HA 0.205 4.545 4.340 -0.000 0.000 0.227 235 L C 1.753 178.674 176.870 0.085 0.000 1.146 235 L CA 1.383 56.261 54.840 0.063 0.000 0.858 235 L CB -0.085 42.007 42.059 0.055 0.000 0.969 235 L HN 0.697 nan 8.230 nan 0.000 0.451 236 G N -1.470 107.380 108.800 0.083 0.000 2.234 236 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.260 236 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.260 236 G C 0.636 175.607 174.900 0.118 0.000 0.987 236 G CA 0.181 45.334 45.100 0.088 0.000 0.625 236 G HN 0.767 nan 8.290 nan 0.000 0.532 237 A N 0.292 123.214 122.820 0.169 0.000 2.511 237 A HA 0.527 4.847 4.320 -0.000 0.000 0.242 237 A C 0.606 178.343 177.584 0.255 0.000 1.069 237 A CA 0.814 53.005 52.037 0.258 0.000 0.763 237 A CB 0.174 19.412 19.000 0.397 0.000 1.001 237 A HN 0.472 nan 8.150 nan 0.000 0.498 238 K N 1.502 121.984 120.400 0.136 0.000 2.349 238 K HA 0.178 4.497 4.320 -0.000 0.000 0.289 238 K C 0.052 176.491 176.600 -0.269 0.000 1.064 238 K CA -0.160 56.121 56.287 -0.009 0.000 0.947 238 K CB 0.619 33.112 32.500 -0.011 0.000 1.007 238 K HN 0.608 nan 8.250 nan 0.000 0.478 239 K N 4.188 124.308 120.400 -0.466 0.000 2.316 239 K HA 0.126 4.446 4.320 -0.000 0.000 0.289 239 K C -0.742 175.564 176.600 -0.490 0.000 1.070 239 K CA 0.003 55.686 56.287 -1.007 0.000 0.928 239 K CB 0.687 32.833 32.500 -0.589 0.000 1.039 239 K HN 0.393 nan 8.250 nan 0.000 0.480 243 F N 1.608 121.592 119.950 0.056 0.000 2.582 243 F HA 0.327 4.854 4.527 -0.000 0.000 0.290 243 F C 0.701 176.624 175.800 0.204 0.000 1.115 243 F CA 0.031 58.099 58.000 0.113 0.000 1.445 243 F CB -0.144 38.909 39.000 0.088 0.000 1.126 243 F HN 0.328 nan 8.300 nan 0.000 0.574 244 D N -2.395 118.202 120.400 0.327 0.000 2.714 244 D HA 0.222 4.862 4.640 -0.000 0.000 0.278 244 D C -1.496 174.955 176.300 0.252 0.000 1.102 244 D CA -0.525 53.702 54.000 0.377 0.000 1.108 244 D CB 1.287 42.305 40.800 0.362 0.000 1.444 244 D HN -0.123 nan 8.370 nan 0.000 0.568 245 Y N -0.716 119.701 120.300 0.196 0.000 2.446 245 Y HA 0.475 5.025 4.550 -0.000 0.000 0.338 245 Y C 0.347 176.319 175.900 0.121 0.000 1.055 245 Y CA -0.587 57.596 58.100 0.138 0.000 1.101 245 Y CB 2.024 40.559 38.460 0.125 0.000 1.221 245 Y HN 0.409 nan 8.280 nan 0.000 0.460 246 V N 0.692 120.725 119.914 0.199 0.000 3.158 246 V HA 0.947 5.067 4.120 -0.000 0.000 0.311 246 V C -1.478 174.700 176.094 0.141 0.000 1.181 246 V CA -1.000 61.388 62.300 0.148 0.000 1.054 246 V CB 1.829 33.709 31.823 0.094 0.000 1.085 246 V HN 0.535 nan 8.190 nan 0.000 0.446 247 V N 0.550 120.527 119.914 0.106 0.000 3.023 247 V HA 0.399 4.519 4.120 -0.000 0.000 0.294 247 V C -0.661 175.470 176.094 0.063 0.000 1.324 247 V CA -0.906 61.447 62.300 0.089 0.000 0.979 247 V CB 2.512 34.394 31.823 0.100 0.000 1.093 247 V HN 1.073 nan 8.190 nan 0.000 0.434 248 K N 3.006 123.437 120.400 0.050 0.000 2.511 248 K HA 0.051 4.371 4.320 -0.000 0.000 0.280 248 K C 1.149 177.769 176.600 0.035 0.000 1.008 248 K CA 0.152 56.462 56.287 0.038 0.000 1.050 248 K CB 0.341 32.860 32.500 0.030 0.000 0.889 248 K HN 0.850 nan 8.250 nan 0.000 0.484 249 c N 2.828 121.448 118.600 0.032 0.000 2.359 249 c HA -0.217 4.353 4.570 -0.000 0.000 0.277 249 c C 2.485 176.585 174.090 0.017 0.000 1.192 249 c CA 1.419 57.764 56.329 0.028 0.000 1.759 249 c CB -1.089 41.439 42.510 0.029 0.000 2.038 249 c HN 0.970 nan 8.230 nan 0.000 0.448 250 N N 1.788 120.497 118.700 0.015 0.000 2.133 250 N HA -0.265 4.475 4.740 -0.000 0.000 0.193 250 N C 1.358 176.873 175.510 0.007 0.000 1.012 250 N CA 2.196 55.252 53.050 0.009 0.000 0.871 250 N CB -0.950 37.543 38.487 0.010 0.000 1.011 250 N HN 0.739 nan 8.380 nan 0.000 0.435 251 E N 0.622 120.829 120.200 0.013 0.000 2.160 251 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 251 E C 2.024 178.626 176.600 0.003 0.000 0.991 251 E CA 1.358 57.766 56.400 0.014 0.000 0.810 251 E CB -0.623 29.093 29.700 0.027 0.000 0.742 251 E HN 0.505 nan 8.360 nan 0.000 0.466 252 G N 1.505 110.300 108.800 -0.007 0.000 2.631 252 G HA2 -0.258 3.701 3.960 -0.000 0.000 0.219 252 G HA3 -0.258 3.701 3.960 -0.000 0.000 0.219 252 G C -0.829 174.028 174.900 -0.071 0.000 1.214 252 G CA 1.062 46.137 45.100 -0.042 0.000 0.785 252 G HN 0.384 nan 8.290 nan 0.000 0.596 253 P HA 0.047 nan 4.420 nan 0.000 0.261 253 P C 0.559 177.831 177.300 -0.047 0.000 1.297 253 P CA 1.523 64.588 63.100 -0.059 0.000 0.757 253 P CB -0.402 31.276 31.700 -0.037 0.000 1.149 254 T N -5.257 109.274 114.554 -0.037 0.000 3.130 254 T HA 0.204 4.553 4.350 -0.000 0.000 0.288 254 T C 0.400 175.100 174.700 0.000 0.000 0.936 254 T CA -0.404 61.687 62.100 -0.016 0.000 0.897 254 T CB -0.332 68.534 68.868 -0.004 0.000 1.178 254 T HN -0.132 nan 8.240 nan 0.000 0.543 255 L N 3.895 125.113 121.223 -0.009 0.000 2.506 255 L HA 0.299 4.639 4.340 -0.000 0.000 0.281 255 L C -1.860 175.056 176.870 0.077 0.000 1.228 255 L CA -0.928 53.941 54.840 0.048 0.000 0.850 255 L CB 0.075 42.164 42.059 0.050 0.000 1.110 255 L HN 0.081 nan 8.230 nan 0.000 0.496 256 P HA 0.142 nan 4.420 nan 0.000 0.278 256 P C -1.116 176.289 177.300 0.175 0.000 1.266 256 P CA -0.710 62.451 63.100 0.103 0.000 0.807 256 P CB 0.507 32.245 31.700 0.065 0.000 1.094 257 D N 0.180 120.648 120.400 0.113 0.000 2.455 257 D HA 0.182 4.822 4.640 -0.000 0.000 0.241 257 D C 0.087 176.430 176.300 0.072 0.000 1.138 257 D CA 0.714 54.787 54.000 0.121 0.000 0.877 257 D CB -0.023 40.814 40.800 0.062 0.000 1.187 257 D HN 0.207 nan 8.370 nan 0.000 0.451 258 I N 1.347 121.957 120.570 0.066 0.000 2.433 258 I HA 0.237 4.406 4.170 -0.000 0.000 0.292 258 I C 0.003 176.046 176.117 -0.124 0.000 1.001 258 I CA -0.460 60.768 61.300 -0.119 0.000 1.119 258 I CB 1.719 39.563 38.000 -0.260 0.000 1.289 258 I HN 0.052 nan 8.210 nan 0.000 0.438 259 S N 4.916 120.442 115.700 -0.289 0.000 2.526 259 S HA 0.612 5.082 4.470 -0.000 0.000 0.293 259 S C -0.838 173.476 174.600 -0.476 0.000 1.092 259 S CA -0.476 57.609 58.200 -0.191 0.000 0.980 259 S CB 1.246 64.421 63.200 -0.041 0.000 1.048 259 S HN 0.273 nan 8.310 nan 0.000 0.483 260 F N 2.410 122.376 119.950 0.027 0.000 2.350 260 F HA 0.239 4.766 4.527 -0.000 0.000 0.365 260 F C 0.684 176.509 175.800 0.041 0.000 1.122 260 F CA -0.646 57.341 58.000 -0.022 0.000 1.139 260 F CB 0.317 39.324 39.000 0.011 0.000 1.220 260 F HN 0.650 nan 8.300 nan 0.000 0.499 261 H N 4.229 123.318 119.070 0.031 0.000 3.216 261 H HA 0.341 4.897 4.556 -0.000 0.000 0.263 261 H C -1.037 174.359 175.328 0.114 0.000 1.601 261 H CA -0.307 55.766 56.048 0.041 0.000 1.509 261 H CB -0.092 29.655 29.762 -0.024 0.000 1.759 261 H HN 0.412 nan 8.280 nan 0.000 0.533 262 L N 4.072 125.199 121.223 -0.161 0.000 2.275 262 L HA 0.290 4.629 4.340 -0.000 0.000 0.288 262 L C 1.315 178.163 176.870 -0.038 0.000 1.046 262 L CA 0.567 55.419 54.840 0.021 0.000 0.805 262 L CB 1.194 43.414 42.059 0.268 0.000 1.193 262 L HN 0.901 nan 8.230 nan 0.000 0.426 263 G N 2.998 111.771 108.800 -0.046 0.000 2.352 263 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.295 263 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.295 263 G C 1.002 175.886 174.900 -0.027 0.000 0.991 263 G CA 1.053 46.159 45.100 0.010 0.000 0.796 263 G HN 1.574 nan 8.290 nan 0.000 0.511 264 G N -1.902 106.757 108.800 -0.234 0.000 2.307 264 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.210 264 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.210 264 G C 0.482 175.357 174.900 -0.041 0.000 1.005 264 G CA 0.685 45.780 45.100 -0.008 0.000 0.634 264 G HN 0.843 nan 8.290 nan 0.000 0.496 265 K N 0.369 120.643 120.400 -0.209 0.000 2.109 265 K HA 0.614 4.934 4.320 -0.000 0.000 0.243 265 K C -0.650 175.751 176.600 -0.331 0.000 1.006 265 K CA -0.544 55.552 56.287 -0.318 0.000 0.917 265 K CB 1.128 33.258 32.500 -0.616 0.000 1.081 265 K HN 0.080 nan 8.250 nan 0.000 0.468 266 E N 1.005 120.994 120.200 -0.352 0.000 2.129 266 E HA 0.181 4.531 4.350 -0.000 0.000 0.268 266 E C -1.672 174.669 176.600 -0.432 0.000 0.900 266 E CA -0.385 55.899 56.400 -0.192 0.000 0.755 266 E CB 0.597 30.270 29.700 -0.045 0.000 1.117 266 E HN 0.274 nan 8.360 nan 0.000 0.410 267 Y N 2.741 123.061 120.300 0.033 0.000 2.700 267 Y HA 0.262 4.812 4.550 -0.000 0.000 0.333 267 Y C -0.007 176.059 175.900 0.277 0.000 1.036 267 Y CA -0.591 57.511 58.100 0.003 0.000 1.287 267 Y CB 0.765 39.129 38.460 -0.159 0.000 1.132 267 Y HN 0.280 nan 8.280 nan 0.000 0.510 268 T N 4.280 119.024 114.554 0.316 0.000 2.882 268 T HA 0.551 4.901 4.350 -0.000 0.000 0.287 268 T C -0.085 174.805 174.700 0.316 0.000 0.992 268 T CA -0.679 61.594 62.100 0.289 0.000 1.076 268 T CB 0.965 69.920 68.868 0.146 0.000 0.961 268 T HN 0.321 nan 8.240 nan 0.000 0.490 269 L N 2.258 123.671 121.223 0.316 0.000 2.322 269 L HA 0.494 4.834 4.340 -0.000 0.000 0.281 269 L C 0.582 177.609 176.870 0.261 0.000 1.014 269 L CA -0.777 54.228 54.840 0.275 0.000 0.815 269 L CB 1.950 44.249 42.059 0.401 0.000 1.247 269 L HN 0.638 nan 8.230 nan 0.000 0.421 270 T N -0.328 114.321 114.554 0.158 0.000 2.923 270 T HA 0.137 4.487 4.350 -0.000 0.000 0.281 270 T C 1.037 175.723 174.700 -0.022 0.000 0.995 270 T CA -0.399 61.753 62.100 0.087 0.000 0.985 270 T CB 1.521 70.398 68.868 0.015 0.000 1.114 270 T HN 0.750 nan 8.240 nan 0.000 0.548 271 S N 0.106 115.678 115.700 -0.213 0.000 2.607 271 S HA 0.119 4.589 4.470 -0.000 0.000 0.224 271 S C 1.584 175.895 174.600 -0.483 0.000 0.969 271 S CA 0.217 57.994 58.200 -0.706 0.000 0.927 271 S CB -0.221 62.638 63.200 -0.568 0.000 0.772 271 S HN 0.674 nan 8.310 nan 0.000 0.533 272 A N 1.136 123.808 122.820 -0.248 0.000 2.238 272 A HA 0.181 4.501 4.320 -0.000 0.000 0.210 272 A C 1.594 179.089 177.584 -0.149 0.000 1.179 272 A CA 0.283 52.219 52.037 -0.169 0.000 0.827 272 A CB 0.044 18.986 19.000 -0.096 0.000 0.856 272 A HN 0.401 nan 8.150 nan 0.000 0.488 273 D N -1.465 118.841 120.400 -0.156 0.000 2.379 273 D HA 0.035 4.675 4.640 -0.000 0.000 0.218 273 D C 0.921 177.181 176.300 -0.067 0.000 1.006 273 D CA 0.992 54.950 54.000 -0.071 0.000 0.893 273 D CB 0.076 40.887 40.800 0.018 0.000 1.019 273 D HN 0.752 nan 8.370 nan 0.000 0.503 274 Y N -0.518 119.696 120.300 -0.143 0.000 2.557 274 Y HA 0.466 5.016 4.550 -0.000 0.000 0.247 274 Y C -0.282 175.430 175.900 -0.312 0.000 1.164 274 Y CA -0.560 57.403 58.100 -0.229 0.000 1.218 274 Y CB 0.147 38.543 38.460 -0.107 0.000 1.210 274 Y HN -0.380 nan 8.280 nan 0.000 0.529 275 V N 1.957 121.595 119.914 -0.460 0.000 2.409 275 V HA 0.224 4.343 4.120 -0.000 0.000 0.291 275 V C -0.813 175.161 176.094 -0.201 0.000 1.020 275 V CA -0.684 61.417 62.300 -0.332 0.000 0.848 275 V CB 0.771 32.414 31.823 -0.299 0.000 0.990 275 V HN 0.087 nan 8.190 nan 0.000 0.430 276 F N 3.606 123.538 119.950 -0.030 0.000 2.659 276 F HA 0.269 4.796 4.527 -0.000 0.000 0.360 276 F C 1.286 177.077 175.800 -0.014 0.000 1.218 276 F CA -0.611 57.381 58.000 -0.014 0.000 1.317 276 F CB -0.225 38.782 39.000 0.012 0.000 1.697 276 F HN 0.477 nan 8.300 nan 0.000 0.637 277 Q N 2.086 121.967 119.800 0.135 0.000 2.320 277 Q HA -0.024 4.316 4.340 -0.000 0.000 0.262 277 Q C 0.896 176.942 176.000 0.076 0.000 1.225 277 Q CA 0.359 56.206 55.803 0.074 0.000 0.916 277 Q CB 0.556 29.309 28.738 0.026 0.000 1.417 277 Q HN 0.529 nan 8.270 nan 0.000 0.462 278 E N 1.791 122.032 120.200 0.068 0.000 2.175 278 E HA -0.021 4.328 4.350 -0.000 0.000 0.195 278 E C 0.785 177.401 176.600 0.027 0.000 0.934 278 E CA 0.094 56.516 56.400 0.037 0.000 0.870 278 E CB 0.137 29.849 29.700 0.019 0.000 0.838 278 E HN 0.301 nan 8.360 nan 0.000 0.474 279 K N 0.747 121.156 120.400 0.015 0.000 4.460 279 K HA -0.284 4.036 4.320 -0.000 0.000 0.286 279 K C 0.871 177.482 176.600 0.019 0.000 0.773 279 K CA 2.332 58.628 56.287 0.015 0.000 1.065 279 K CB -1.272 31.236 32.500 0.013 0.000 1.517 279 K HN 0.046 nan 8.250 nan 0.000 0.679 280 K N 1.243 121.656 120.400 0.021 0.000 2.295 280 K HA 0.334 4.654 4.320 -0.000 0.000 0.270 280 K C -0.166 176.453 176.600 0.032 0.000 1.011 280 K CA 0.061 56.364 56.287 0.025 0.000 0.953 280 K CB 0.448 32.963 32.500 0.026 0.000 0.956 280 K HN 0.204 nan 8.250 nan 0.000 0.477 281 L N 2.132 123.378 121.223 0.038 0.000 2.400 281 L HA 0.487 4.827 4.340 -0.000 0.000 0.264 281 L C -0.527 176.382 176.870 0.064 0.000 1.061 281 L CA -1.036 53.834 54.840 0.049 0.000 0.799 281 L CB 1.654 43.743 42.059 0.051 0.000 1.240 281 L HN 0.624 nan 8.230 nan 0.000 0.461 282 c N -0.078 118.569 118.600 0.079 0.000 2.547 282 c HA 0.416 4.986 4.570 -0.000 0.000 0.313 282 c C 0.047 174.218 174.090 0.135 0.000 1.191 282 c CA -0.598 55.791 56.329 0.100 0.000 1.474 282 c CB 1.796 44.351 42.510 0.076 0.000 2.081 282 c HN 0.697 nan 8.230 nan 0.000 0.476 283 T N 5.225 119.893 114.554 0.190 0.000 2.729 283 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 283 T C 0.450 175.242 174.700 0.154 0.000 0.928 283 T CA -0.274 61.965 62.100 0.232 0.000 1.045 283 T CB 0.251 69.318 68.868 0.331 0.000 0.902 283 T HN 0.329 nan 8.240 nan 0.000 0.500 284 L N 2.296 123.584 121.223 0.109 0.000 2.367 284 L HA 0.404 4.744 4.340 -0.000 0.000 0.215 284 L C 1.268 177.983 176.870 -0.258 0.000 1.197 284 L CA 0.478 55.330 54.840 0.019 0.000 0.836 284 L CB -0.142 42.000 42.059 0.138 0.000 1.242 284 L HN 0.788 nan 8.230 nan 0.000 0.553 285 A N 0.279 122.852 122.820 -0.413 0.000 2.605 285 A HA 0.490 4.810 4.320 -0.000 0.000 0.292 285 A C -0.054 177.081 177.584 -0.748 0.000 1.055 285 A CA -0.170 51.297 52.037 -0.950 0.000 0.969 285 A CB -0.203 18.296 19.000 -0.835 0.000 1.236 285 A HN 0.391 nan 8.150 nan 0.000 0.534 286 I N 1.513 121.888 120.570 -0.326 0.000 2.569 286 I HA 0.524 4.694 4.170 -0.000 0.000 0.296 286 I C -0.555 175.668 176.117 0.176 0.000 1.028 286 I CA -0.797 60.497 61.300 -0.011 0.000 1.082 286 I CB 2.054 40.060 38.000 0.010 0.000 1.264 286 I HN 0.448 nan 8.210 nan 0.000 0.429 287 H N 4.008 123.161 119.070 0.139 0.000 3.112 287 H HA 0.645 5.201 4.556 -0.000 0.000 0.347 287 H C -1.354 174.026 175.328 0.086 0.000 1.188 287 H CA -1.252 54.907 56.048 0.186 0.000 1.240 287 H CB 0.395 30.396 29.762 0.398 0.000 1.920 287 H HN 0.734 nan 8.280 nan 0.000 0.535 288 A N 2.476 125.274 122.820 -0.037 0.000 2.455 288 A HA 0.484 4.804 4.320 -0.000 0.000 0.244 288 A C 0.160 177.543 177.584 -0.335 0.000 1.099 288 A CA 0.385 52.308 52.037 -0.189 0.000 0.786 288 A CB -0.063 18.881 19.000 -0.093 0.000 1.051 288 A HN 0.862 nan 8.150 nan 0.000 0.508 289 M N 1.139 120.591 119.600 -0.245 0.000 2.479 289 M HA 0.170 4.650 4.480 -0.000 0.000 0.192 289 M C -2.239 173.981 176.300 -0.133 0.000 0.939 289 M CA -0.105 55.078 55.300 -0.194 0.000 0.822 289 M CB 1.472 33.944 32.600 -0.214 0.000 2.615 289 M HN 0.685 nan 8.290 nan 0.000 0.412 290 D N 6.255 126.603 120.400 -0.087 0.000 2.339 290 D HA 0.356 4.996 4.640 -0.000 0.000 0.241 290 D C -0.114 176.161 176.300 -0.042 0.000 1.183 290 D CA 0.072 54.031 54.000 -0.069 0.000 0.859 290 D CB 1.120 41.889 40.800 -0.052 0.000 1.067 290 D HN 0.579 nan 8.370 nan 0.000 0.484 291 I N 4.116 124.663 120.570 -0.038 0.000 2.312 291 I HA 0.157 4.327 4.170 -0.000 0.000 0.291 291 I C -2.098 174.016 176.117 -0.006 0.000 1.031 291 I CA -1.868 59.425 61.300 -0.011 0.000 1.293 291 I CB 0.929 38.931 38.000 0.003 0.000 1.403 291 I HN -0.002 nan 8.210 nan 0.000 0.484 292 P HA 0.306 nan 4.420 nan 0.000 0.281 292 P C -2.615 174.687 177.300 0.002 0.000 1.249 292 P CA -1.998 61.101 63.100 -0.002 0.000 0.810 292 P CB 0.066 31.765 31.700 -0.002 0.000 1.008 293 P HA 0.065 nan 4.420 nan 0.000 0.267 293 P C -1.752 175.546 177.300 -0.003 0.000 1.200 293 P CA -0.736 62.364 63.100 0.000 0.000 0.772 293 P CB -0.736 30.963 31.700 -0.002 0.000 0.855 294 P HA -0.091 nan 4.420 nan 0.000 0.216 294 P C 1.428 178.728 177.300 -0.001 0.000 1.153 294 P CA 1.548 64.644 63.100 -0.007 0.000 0.844 294 P CB -0.362 31.329 31.700 -0.015 0.000 0.787 295 T N -0.669 113.888 114.554 0.006 0.000 2.674 295 T HA -0.028 4.322 4.350 -0.000 0.000 0.265 295 T C 1.321 176.036 174.700 0.025 0.000 1.039 295 T CA 1.493 63.604 62.100 0.018 0.000 1.150 295 T CB -1.094 67.795 68.868 0.035 0.000 0.864 295 T HN 0.195 nan 8.240 nan 0.000 0.427 296 G N 2.588 111.400 108.800 0.020 0.000 2.616 296 G HA2 0.453 4.413 3.960 -0.000 0.000 0.268 296 G HA3 0.453 4.413 3.960 -0.000 0.000 0.268 296 G C -2.761 172.147 174.900 0.014 0.000 1.213 296 G CA -1.145 43.966 45.100 0.018 0.000 0.926 296 G HN 0.165 nan 8.290 nan 0.000 0.523 297 P HA 0.400 nan 4.420 nan 0.000 0.284 297 P C -0.595 176.724 177.300 0.031 0.000 1.253 297 P CA -0.222 62.881 63.100 0.005 0.000 0.800 297 P CB 1.670 33.364 31.700 -0.009 0.000 0.961 298 T N 0.648 115.219 114.554 0.028 0.000 2.864 298 T HA 0.391 4.740 4.350 -0.000 0.000 0.299 298 T C -1.192 173.547 174.700 0.065 0.000 1.166 298 T CA -0.397 61.756 62.100 0.088 0.000 1.007 298 T CB 0.819 69.745 68.868 0.096 0.000 1.219 298 T HN 0.242 nan 8.240 nan 0.000 0.506 299 W N 1.138 122.465 121.300 0.044 0.000 2.381 299 W HA 0.644 5.304 4.660 -0.000 0.000 0.329 299 W C -0.018 176.522 176.519 0.036 0.000 1.157 299 W CA -0.324 57.052 57.345 0.052 0.000 1.240 299 W CB 0.995 30.502 29.460 0.078 0.000 1.199 299 W HN 0.826 nan 8.180 nan 0.000 0.579 300 A N 4.306 127.283 122.820 0.262 0.000 2.310 300 A HA 0.611 4.931 4.320 -0.000 0.000 0.304 300 A C -1.298 176.367 177.584 0.135 0.000 1.231 300 A CA -0.726 51.412 52.037 0.169 0.000 0.799 300 A CB 0.325 19.412 19.000 0.145 0.000 1.162 300 A HN 0.639 nan 8.150 nan 0.000 0.486 301 L N 4.117 125.340 121.223 0.000 0.000 2.302 301 L HA 0.421 4.761 4.340 -0.000 0.000 0.285 301 L C 1.136 178.001 176.870 -0.008 0.000 1.090 301 L CA -0.284 54.455 54.840 -0.168 0.000 0.866 301 L CB 0.664 42.354 42.059 -0.615 0.000 1.244 301 L HN 0.873 nan 8.230 nan 0.000 0.435 302 G N 1.168 110.035 108.800 0.110 0.000 2.630 302 G HA2 0.393 4.353 3.960 -0.000 0.000 0.223 302 G HA3 0.393 4.353 3.960 -0.000 0.000 0.223 302 G C 1.100 176.144 174.900 0.241 0.000 1.434 302 G CA 0.238 45.449 45.100 0.185 0.000 1.057 302 G HN 0.598 nan 8.290 nan 0.000 0.570 303 A N -1.079 121.921 122.820 0.301 0.000 1.954 303 A HA -0.183 4.137 4.320 -0.000 0.000 0.222 303 A C 2.462 180.218 177.584 0.287 0.000 1.199 303 A CA 3.127 55.368 52.037 0.340 0.000 0.657 303 A CB -1.516 17.674 19.000 0.316 0.000 0.823 303 A HN 0.608 nan 8.150 nan 0.000 0.463 304 T N -1.370 113.337 114.554 0.257 0.000 2.620 304 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 304 T C 1.591 176.397 174.700 0.177 0.000 1.044 304 T CA 1.984 64.195 62.100 0.184 0.000 1.161 304 T CB -0.384 68.569 68.868 0.142 0.000 0.862 304 T HN 0.574 nan 8.240 nan 0.000 0.438 305 F N 0.876 120.831 119.950 0.008 0.000 2.387 305 F HA 0.242 4.769 4.527 -0.000 0.000 0.294 305 F C 1.822 177.629 175.800 0.011 0.000 1.093 305 F CA 0.171 58.151 58.000 -0.034 0.000 1.420 305 F CB -0.085 38.775 39.000 -0.233 0.000 1.086 305 F HN 0.007 nan 8.300 nan 0.000 0.531 306 I N 0.162 120.897 120.570 0.275 0.000 2.614 306 I HA -0.170 4.000 4.170 -0.000 0.000 0.258 306 I C 2.185 178.320 176.117 0.029 0.000 1.189 306 I CA 0.955 62.341 61.300 0.143 0.000 1.462 306 I CB -1.155 36.891 38.000 0.076 0.000 1.092 306 I HN 0.175 nan 8.210 nan 0.000 0.442 307 R N 0.958 121.484 120.500 0.043 0.000 2.189 307 R HA -0.108 4.232 4.340 -0.000 0.000 0.218 307 R C 2.228 178.454 176.300 -0.123 0.000 1.074 307 R CA 0.959 57.042 56.100 -0.029 0.000 0.991 307 R CB 0.088 30.402 30.300 0.023 0.000 0.883 307 R HN 0.242 nan 8.270 nan 0.000 0.457 308 K N -1.035 119.196 120.400 -0.281 0.000 2.348 308 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 308 K C -0.784 175.283 176.600 -0.888 0.000 1.052 308 K CA 0.295 56.206 56.287 -0.627 0.000 1.004 308 K CB 0.614 32.585 32.500 -0.882 0.000 0.873 308 K HN -0.082 nan 8.250 nan 0.000 0.523 309 F N 0.241 120.044 119.950 -0.244 0.000 2.536 309 F HA 0.245 4.771 4.527 -0.000 0.000 0.322 309 F C -0.509 175.309 175.800 0.031 0.000 1.144 309 F CA -1.270 56.633 58.000 -0.160 0.000 0.924 309 F CB 0.704 39.425 39.000 -0.465 0.000 1.181 309 F HN -0.145 nan 8.300 nan 0.000 0.438 310 Y N 2.152 122.576 120.300 0.206 0.000 2.811 310 Y HA 0.208 4.758 4.550 -0.000 0.000 0.334 310 Y C 0.375 176.407 175.900 0.221 0.000 1.247 310 Y CA 0.834 59.059 58.100 0.209 0.000 1.526 310 Y CB 0.516 39.089 38.460 0.188 0.000 1.284 310 Y HN 0.577 nan 8.280 nan 0.000 0.586 311 T N 6.608 121.146 114.554 -0.026 0.000 2.812 311 T HA 0.173 4.523 4.350 -0.000 0.000 0.282 311 T C -0.976 173.444 174.700 -0.467 0.000 0.990 311 T CA -0.902 61.094 62.100 -0.174 0.000 0.960 311 T CB 1.069 69.771 68.868 -0.276 0.000 0.948 311 T HN 0.475 nan 8.240 nan 0.000 0.438 312 E N 2.814 122.664 120.200 -0.583 0.000 2.035 312 E HA 0.252 4.602 4.350 -0.000 0.000 0.271 312 E C -1.027 175.000 176.600 -0.955 0.000 0.953 312 E CA -0.503 55.508 56.400 -0.650 0.000 0.777 312 E CB 0.423 29.698 29.700 -0.708 0.000 1.104 312 E HN 0.443 nan 8.360 nan 0.000 0.408 313 F N 2.761 122.186 119.950 -0.875 0.000 2.434 313 F HA 0.076 4.603 4.527 -0.000 0.000 0.358 313 F C 0.920 176.134 175.800 -0.976 0.000 1.136 313 F CA -0.524 56.658 58.000 -1.363 0.000 1.157 313 F CB 0.432 37.859 39.000 -2.621 0.000 1.167 313 F HN 0.193 nan 8.300 nan 0.000 0.539 314 D N 4.153 124.364 120.400 -0.314 0.000 2.443 314 D HA 0.210 4.850 4.640 -0.000 0.000 0.221 314 D C 1.071 177.478 176.300 0.178 0.000 1.097 314 D CA -0.264 53.687 54.000 -0.081 0.000 0.865 314 D CB 0.665 41.384 40.800 -0.136 0.000 1.034 314 D HN 0.484 nan 8.370 nan 0.000 0.511 315 R N 2.314 122.948 120.500 0.223 0.000 2.062 315 R HA -0.029 4.311 4.340 -0.000 0.000 0.229 315 R C 1.982 178.393 176.300 0.185 0.000 1.128 315 R CA 0.286 56.562 56.100 0.292 0.000 0.960 315 R CB 0.080 30.592 30.300 0.353 0.000 0.855 315 R HN 0.325 nan 8.270 nan 0.000 0.432 316 R N 1.625 122.199 120.500 0.123 0.000 2.292 316 R HA -0.181 4.159 4.340 -0.000 0.000 0.216 316 R C 1.326 177.654 176.300 0.046 0.000 1.071 316 R CA 2.203 58.345 56.100 0.069 0.000 0.838 316 R CB -1.109 29.209 30.300 0.029 0.000 0.800 316 R HN 0.168 nan 8.270 nan 0.000 0.434 317 N N 1.467 120.163 118.700 -0.007 0.000 2.609 317 N HA -0.047 4.692 4.740 -0.000 0.000 0.190 317 N C -0.380 175.130 175.510 0.001 0.000 1.157 317 N CA 0.382 53.410 53.050 -0.036 0.000 0.918 317 N CB -0.370 38.049 38.487 -0.114 0.000 0.978 317 N HN 0.351 nan 8.380 nan 0.000 0.448 318 N N 0.485 119.231 118.700 0.076 0.000 2.648 318 N HA -0.214 4.526 4.740 -0.000 0.000 0.265 318 N C -1.059 174.529 175.510 0.129 0.000 1.100 318 N CA 0.594 53.731 53.050 0.146 0.000 0.715 318 N CB -0.404 38.143 38.487 0.101 0.000 0.881 318 N HN 0.470 nan 8.380 nan 0.000 0.548 319 R N -0.761 119.829 120.500 0.151 0.000 2.741 319 R HA 0.721 5.061 4.340 -0.000 0.000 0.274 319 R C -1.297 175.055 176.300 0.086 0.000 1.029 319 R CA -0.813 55.350 56.100 0.105 0.000 0.880 319 R CB 0.756 31.049 30.300 -0.012 0.000 1.264 319 R HN 0.061 nan 8.270 nan 0.000 0.465 320 I N 0.035 120.600 120.570 -0.009 0.000 2.545 320 I HA 0.731 4.900 4.170 -0.000 0.000 0.292 320 I C -0.127 175.753 176.117 -0.396 0.000 1.040 320 I CA -0.884 60.237 61.300 -0.298 0.000 1.068 320 I CB 2.560 40.272 38.000 -0.481 0.000 1.251 320 I HN 0.811 nan 8.210 nan 0.000 0.424 321 G N 4.535 113.015 108.800 -0.534 0.000 2.452 321 G HA2 0.796 4.756 3.960 -0.000 0.000 0.324 321 G HA3 0.796 4.756 3.960 -0.000 0.000 0.324 321 G C -1.253 173.330 174.900 -0.527 0.000 1.214 321 G CA -0.410 44.261 45.100 -0.715 0.000 0.947 321 G HN 0.366 nan 8.290 nan 0.000 0.478 322 F N 0.416 120.340 119.950 -0.043 0.000 2.556 322 F HA 0.840 5.367 4.527 -0.000 0.000 0.327 322 F C 0.496 176.260 175.800 -0.060 0.000 1.059 322 F CA -1.000 57.010 58.000 0.018 0.000 0.953 322 F CB 2.388 41.277 39.000 -0.186 0.000 1.227 322 F HN 0.690 nan 8.300 nan 0.000 0.478 323 A N 1.390 124.221 122.820 0.019 0.000 2.532 323 A HA 0.733 5.053 4.320 -0.000 0.000 0.290 323 A C -1.674 176.026 177.584 0.193 0.000 1.143 323 A CA -0.846 51.040 52.037 -0.252 0.000 0.728 323 A CB 1.685 20.063 19.000 -1.036 0.000 1.317 323 A HN 0.848 nan 8.150 nan 0.000 0.414 324 L N 0.955 122.293 121.223 0.191 0.000 2.395 324 L HA 0.609 4.948 4.340 -0.000 0.000 0.269 324 L C 0.557 177.493 176.870 0.111 0.000 1.133 324 L CA -0.221 54.727 54.840 0.179 0.000 0.812 324 L CB 1.381 43.511 42.059 0.119 0.000 1.125 324 L HN 0.956 nan 8.230 nan 0.000 0.452 325 A N 5.028 127.890 122.820 0.070 0.000 2.284 325 A HA 0.868 5.188 4.320 -0.000 0.000 0.317 325 A C -0.628 177.028 177.584 0.121 0.000 1.120 325 A CA -0.611 51.535 52.037 0.182 0.000 0.900 325 A CB 1.245 20.472 19.000 0.379 0.000 1.319 325 A HN 0.872 nan 8.150 nan 0.000 0.494 326 R N 0.000 120.605 120.500 0.175 0.000 2.786 326 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 326 R CA 0.000 56.170 56.100 0.117 0.000 0.921 326 R CB 0.000 30.272 30.300 -0.047 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535