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 3m8t_1_B DATA FIRST_RESID 32 DATA SEQUENCE KKWTAPFEPF QLIDNIYYVG TDGIAVYVIK TSQGLILMDT AMPQSTGMIK DATA SEQUENCE DNIAKLGFKV ADIKLILNTH AHLDHTGGFA EIKKETGAQL VAGERDKPLL DATA SEQUENCE EGGYYPGDEK NEDLAFPAVK VDRAVKEGDR VTLGDTTLTA HATPGHSPGc DATA SEQUENCE TSWEMTVKDG KEDREVLFFc SGTVALNRLV GQPTYAGIVD DYRATFAKAK DATA SEQUENCE AMKIDVLLGP HPEVYGMQAK RAEMKDGAPN PFIKPGELVT YATSLSEDFD DATA SEQUENCE KQLAKQTAAL EKK 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 32 K HA 0.000 nan 4.320 nan 0.000 0.191 32 K C 0.000 176.659 176.600 0.098 0.000 0.988 32 K CA 0.000 56.296 56.287 0.015 0.000 0.838 32 K CB 0.000 32.482 32.500 -0.029 0.000 1.064 33 K N 0.150 120.616 120.400 0.109 0.000 2.113 33 K HA -0.141 4.178 4.320 -0.001 0.000 0.208 33 K C 1.840 178.661 176.600 0.369 0.000 1.047 33 K CA 2.205 58.624 56.287 0.221 0.000 0.928 33 K CB -0.204 32.438 32.500 0.238 0.000 0.716 33 K HN 0.243 nan 8.250 nan 0.000 0.446 34 W N 0.449 121.801 121.300 0.086 0.000 2.363 34 W HA -0.107 4.552 4.660 -0.001 0.000 0.296 34 W C 2.288 178.848 176.519 0.068 0.000 1.212 34 W CA 1.747 59.145 57.345 0.088 0.000 1.260 34 W CB -1.031 28.475 29.460 0.076 0.000 1.131 34 W HN 0.248 nan 8.180 nan 0.000 0.530 35 T N -3.081 111.650 114.554 0.295 0.000 3.086 35 T HA 0.561 4.910 4.350 -0.001 0.000 0.250 35 T C 0.791 175.583 174.700 0.152 0.000 1.074 35 T CA 0.216 62.425 62.100 0.181 0.000 0.988 35 T CB -0.297 68.655 68.868 0.140 0.000 0.988 35 T HN -0.026 nan 8.240 nan 0.000 0.530 36 A N 3.383 126.307 122.820 0.173 0.000 2.407 36 A HA 0.605 4.924 4.320 -0.001 0.000 0.248 36 A C -2.281 175.412 177.584 0.183 0.000 1.082 36 A CA -1.653 50.477 52.037 0.156 0.000 0.785 36 A CB 0.103 19.197 19.000 0.157 0.000 1.020 36 A HN 0.304 nan 8.150 nan 0.000 0.489 37 P HA 0.376 nan 4.420 nan 0.000 0.274 37 P C -1.047 176.413 177.300 0.267 0.000 1.231 37 P CA 0.204 63.410 63.100 0.177 0.000 0.790 37 P CB 0.538 32.300 31.700 0.103 0.000 0.951 38 F N 0.368 120.408 119.950 0.149 0.000 2.581 38 F HA 0.307 4.834 4.527 -0.000 0.000 0.311 38 F C -0.024 175.899 175.800 0.204 0.000 1.113 38 F CA -1.131 56.974 58.000 0.176 0.000 0.935 38 F CB 2.065 41.205 39.000 0.233 0.000 1.232 38 F HN 0.163 nan 8.300 nan 0.000 0.445 39 E N 7.076 127.157 120.200 -0.198 0.000 2.324 39 E HA 0.262 4.612 4.350 -0.001 0.000 0.271 39 E C -2.409 174.429 176.600 0.396 0.000 1.028 39 E CA -1.934 54.497 56.400 0.051 0.000 0.890 39 E CB 0.616 30.265 29.700 -0.084 0.000 1.004 39 E HN 0.156 nan 8.360 nan 0.000 0.431 40 P HA 0.144 nan 4.420 nan 0.000 0.272 40 P C -0.857 176.768 177.300 0.541 0.000 1.230 40 P CA -0.029 63.351 63.100 0.466 0.000 0.788 40 P CB 0.237 32.103 31.700 0.278 0.000 0.949 41 F N -2.758 117.409 119.950 0.362 0.000 2.703 41 F HA 0.383 4.908 4.527 -0.003 0.000 0.308 41 F C -0.847 175.137 175.800 0.307 0.000 1.126 41 F CA -1.425 56.755 58.000 0.300 0.000 0.959 41 F CB 1.235 40.383 39.000 0.246 0.000 1.297 41 F HN 0.237 nan 8.300 nan 0.000 0.441 42 Q N 3.155 123.167 119.800 0.354 0.000 2.281 42 Q HA 0.249 4.588 4.340 -0.001 0.000 0.267 42 Q C -0.164 175.863 176.000 0.044 0.000 1.053 42 Q CA -0.217 55.557 55.803 -0.048 0.000 0.905 42 Q CB 1.288 30.006 28.738 -0.035 0.000 1.195 42 Q HN 1.033 nan 8.270 nan 0.000 0.398 43 L N 5.336 126.422 121.223 -0.227 0.000 2.130 43 L HA 0.376 4.715 4.340 -0.001 0.000 0.200 43 L C 0.221 176.998 176.870 -0.155 0.000 1.075 43 L CA 0.613 55.336 54.840 -0.195 0.000 0.768 43 L CB 0.544 42.317 42.059 -0.476 0.000 0.933 43 L HN 0.746 nan 8.230 nan 0.000 0.451 44 I N -0.735 119.708 120.570 -0.211 0.000 2.685 44 I HA 0.196 4.365 4.170 -0.001 0.000 0.289 44 I C -0.316 175.707 176.117 -0.157 0.000 1.292 44 I CA -0.480 60.747 61.300 -0.123 0.000 1.050 44 I CB 1.023 38.973 38.000 -0.083 0.000 1.301 44 I HN 0.300 nan 8.210 nan 0.000 0.425 45 D N 4.590 124.926 120.400 -0.106 0.000 3.771 45 D HA -0.325 4.315 4.640 -0.001 0.000 0.145 45 D C 0.511 176.734 176.300 -0.128 0.000 0.892 45 D CA 2.325 56.282 54.000 -0.073 0.000 1.080 45 D CB -0.399 40.380 40.800 -0.035 0.000 0.498 45 D HN 0.817 nan 8.370 nan 0.000 0.499 46 N N 1.263 119.935 118.700 -0.046 0.000 2.313 46 N HA 0.098 4.837 4.740 -0.001 0.000 0.207 46 N C 0.233 175.766 175.510 0.038 0.000 1.141 46 N CA 0.127 53.218 53.050 0.069 0.000 0.830 46 N CB -0.380 38.179 38.487 0.120 0.000 1.008 46 N HN 0.514 nan 8.380 nan 0.000 0.481 47 I N 1.116 121.591 120.570 -0.160 0.000 2.339 47 I HA 0.278 4.448 4.170 -0.001 0.000 0.290 47 I C -0.852 175.099 176.117 -0.275 0.000 0.994 47 I CA -0.900 60.355 61.300 -0.075 0.000 1.191 47 I CB 0.636 38.591 38.000 -0.075 0.000 1.343 47 I HN -0.111 nan 8.210 nan 0.000 0.458 48 Y N 4.994 125.307 120.300 0.022 0.000 2.409 48 Y HA 0.332 4.881 4.550 -0.002 0.000 0.343 48 Y C -0.436 175.430 175.900 -0.057 0.000 0.973 48 Y CA -0.837 57.253 58.100 -0.017 0.000 1.064 48 Y CB 1.619 40.124 38.460 0.074 0.000 1.207 48 Y HN 0.396 nan 8.280 nan 0.000 0.452 49 Y N 3.509 123.621 120.300 -0.314 0.000 2.393 49 Y HA 0.385 4.934 4.550 -0.002 0.000 0.338 49 Y C 0.566 176.342 175.900 -0.206 0.000 1.029 49 Y CA -0.374 57.464 58.100 -0.437 0.000 1.239 49 Y CB 0.836 38.755 38.460 -0.903 0.000 1.170 49 Y HN 0.460 nan 8.280 nan 0.000 0.515 50 V N 3.256 122.893 119.914 -0.461 0.000 3.199 50 V HA 0.563 4.682 4.120 -0.001 0.000 0.331 50 V C 0.714 176.625 176.094 -0.306 0.000 1.446 50 V CA 0.308 62.489 62.300 -0.199 0.000 1.120 50 V CB -0.273 31.481 31.823 -0.116 0.000 1.051 50 V HN 0.848 nan 8.190 nan 0.000 0.495 51 G N 1.398 109.761 108.800 -0.729 0.000 2.509 51 G HA2 0.533 4.492 3.960 -0.001 0.000 0.269 51 G HA3 0.533 4.492 3.960 -0.001 0.000 0.269 51 G C 0.207 175.143 174.900 0.060 0.000 1.416 51 G CA 0.413 45.243 45.100 -0.450 0.000 1.052 51 G HN 0.695 nan 8.290 nan 0.000 0.542 52 T N -3.448 111.170 114.554 0.106 0.000 2.893 52 T HA 0.309 4.658 4.350 -0.001 0.000 0.279 52 T C 0.832 175.714 174.700 0.304 0.000 0.991 52 T CA 0.295 62.527 62.100 0.220 0.000 0.950 52 T CB 1.517 70.468 68.868 0.138 0.000 1.223 52 T HN 0.271 nan 8.240 nan 0.000 0.585 53 D N -0.657 119.926 120.400 0.306 0.000 2.310 53 D HA 0.109 4.748 4.640 -0.001 0.000 0.212 53 D C 1.789 178.210 176.300 0.203 0.000 0.965 53 D CA 1.386 55.547 54.000 0.268 0.000 0.879 53 D CB -0.570 40.410 40.800 0.300 0.000 0.921 53 D HN 0.739 nan 8.370 nan 0.000 0.510 54 G N -1.099 107.855 108.800 0.256 0.000 3.104 54 G HA2 0.275 4.234 3.960 -0.001 0.000 0.237 54 G HA3 0.275 4.234 3.960 -0.001 0.000 0.237 54 G C 0.321 175.346 174.900 0.207 0.000 1.035 54 G CA -0.244 45.061 45.100 0.341 0.000 0.844 54 G HN 0.195 nan 8.290 nan 0.000 0.531 55 I N 1.434 122.019 120.570 0.026 0.000 2.478 55 I HA 0.540 4.710 4.170 -0.001 0.000 0.287 55 I C -0.270 175.758 176.117 -0.149 0.000 1.042 55 I CA -1.048 60.132 61.300 -0.201 0.000 1.067 55 I CB 2.345 40.088 38.000 -0.429 0.000 1.233 55 I HN 0.011 nan 8.210 nan 0.000 0.431 56 A N 6.717 129.444 122.820 -0.154 0.000 2.289 56 A HA 0.784 5.103 4.320 -0.001 0.000 0.298 56 A C -0.517 176.714 177.584 -0.589 0.000 1.208 56 A CA -0.317 51.511 52.037 -0.349 0.000 0.845 56 A CB 0.659 19.695 19.000 0.059 0.000 1.125 56 A HN 0.464 nan 8.150 nan 0.000 0.517 57 V N 2.656 121.974 119.914 -0.994 0.000 2.876 57 V HA 0.570 4.689 4.120 -0.001 0.000 0.312 57 V C -1.217 174.289 176.094 -0.980 0.000 1.085 57 V CA -0.480 61.397 62.300 -0.704 0.000 0.945 57 V CB 1.662 33.230 31.823 -0.426 0.000 1.017 57 V HN 0.827 nan 8.190 nan 0.000 0.428 58 Y N 1.246 121.394 120.300 -0.253 0.000 2.512 58 Y HA 0.715 5.264 4.550 -0.002 0.000 0.348 58 Y C -0.246 175.535 175.900 -0.198 0.000 0.990 58 Y CA -1.160 56.825 58.100 -0.190 0.000 1.033 58 Y CB 2.127 40.559 38.460 -0.047 0.000 1.259 58 Y HN 0.326 nan 8.280 nan 0.000 0.461 59 V N 4.297 124.210 119.914 -0.003 0.000 2.427 59 V HA 0.415 4.535 4.120 -0.001 0.000 0.286 59 V C -0.308 175.748 176.094 -0.064 0.000 1.034 59 V CA -0.703 61.508 62.300 -0.148 0.000 0.893 59 V CB 1.423 33.031 31.823 -0.358 0.000 0.982 59 V HN 0.566 nan 8.190 nan 0.000 0.452 60 I N 4.963 125.439 120.570 -0.157 0.000 2.355 60 I HA 0.396 4.565 4.170 -0.001 0.000 0.288 60 I C 0.138 176.158 176.117 -0.162 0.000 0.999 60 I CA -0.394 60.854 61.300 -0.087 0.000 1.163 60 I CB 1.287 39.216 38.000 -0.118 0.000 1.316 60 I HN 0.495 nan 8.210 nan 0.000 0.454 61 K N 5.847 126.195 120.400 -0.087 0.000 2.312 61 K HA 0.380 4.699 4.320 -0.001 0.000 0.287 61 K C -0.093 176.495 176.600 -0.020 0.000 1.062 61 K CA -0.167 56.053 56.287 -0.112 0.000 0.934 61 K CB 0.913 33.449 32.500 0.059 0.000 1.027 61 K HN 0.753 nan 8.250 nan 0.000 0.478 62 T N -0.320 114.207 114.554 -0.046 0.000 2.940 62 T HA 0.155 4.505 4.350 -0.001 0.000 0.288 62 T C 1.150 175.848 174.700 -0.003 0.000 1.045 62 T CA -0.383 61.704 62.100 -0.023 0.000 1.018 62 T CB 1.433 70.271 68.868 -0.050 0.000 1.151 62 T HN 0.502 nan 8.240 nan 0.000 0.529 63 S N 0.059 115.760 115.700 0.002 0.000 2.507 63 S HA -0.030 4.440 4.470 -0.001 0.000 0.235 63 S C 0.967 175.564 174.600 -0.004 0.000 0.988 63 S CA 0.345 58.549 58.200 0.007 0.000 0.944 63 S CB -0.355 62.849 63.200 0.007 0.000 0.762 63 S HN 0.692 nan 8.310 nan 0.000 0.526 64 Q N 0.876 120.664 119.800 -0.019 0.000 2.115 64 Q HA 0.474 4.813 4.340 -0.001 0.000 0.249 64 Q C 0.672 176.648 176.000 -0.039 0.000 0.830 64 Q CA 0.389 56.176 55.803 -0.026 0.000 1.104 64 Q CB 0.706 29.426 28.738 -0.030 0.000 1.207 64 Q HN 0.635 nan 8.270 nan 0.000 0.464 65 G N 0.268 109.044 108.800 -0.040 0.000 2.362 65 G HA2 -0.086 3.873 3.960 -0.001 0.000 0.517 65 G HA3 -0.086 3.873 3.960 -0.001 0.000 0.517 65 G C -1.459 173.380 174.900 -0.102 0.000 1.256 65 G CA -1.080 43.985 45.100 -0.059 0.000 1.027 65 G HN 0.090 nan 8.290 nan 0.000 0.491 66 L N 0.064 121.204 121.223 -0.139 0.000 2.331 66 L HA 0.699 5.038 4.340 -0.001 0.000 0.275 66 L C 0.250 176.995 176.870 -0.209 0.000 1.022 66 L CA -0.948 53.765 54.840 -0.213 0.000 0.812 66 L CB 1.740 43.635 42.059 -0.275 0.000 1.257 66 L HN 0.469 nan 8.230 nan 0.000 0.435 67 I N 3.154 123.581 120.570 -0.239 0.000 2.336 67 I HA 0.258 4.427 4.170 -0.001 0.000 0.292 67 I C -0.578 175.370 176.117 -0.281 0.000 0.991 67 I CA -0.593 60.546 61.300 -0.268 0.000 1.227 67 I CB 1.896 39.718 38.000 -0.297 0.000 1.366 67 I HN 0.328 nan 8.210 nan 0.000 0.466 68 L N 7.713 128.773 121.223 -0.273 0.000 2.264 68 L HA 0.467 4.806 4.340 -0.001 0.000 0.289 68 L C -0.384 176.318 176.870 -0.279 0.000 1.044 68 L CA -0.363 54.334 54.840 -0.237 0.000 0.807 68 L CB 1.236 43.186 42.059 -0.182 0.000 1.192 68 L HN 0.585 nan 8.230 nan 0.000 0.425 69 M N 5.446 124.890 119.600 -0.260 0.000 2.069 69 M HA 0.424 4.904 4.480 -0.001 0.000 0.349 69 M C -0.858 175.381 176.300 -0.101 0.000 1.194 69 M CA 0.317 55.440 55.300 -0.295 0.000 1.081 69 M CB -0.620 31.699 32.600 -0.469 0.000 1.500 69 M HN 0.763 nan 8.290 nan 0.000 0.438 70 D N 0.977 121.373 120.400 -0.007 0.000 10.579 70 D HA -0.157 4.483 4.640 -0.001 0.000 0.361 70 D C -0.414 175.936 176.300 0.084 0.000 3.052 70 D CA 1.343 55.418 54.000 0.124 0.000 2.480 70 D CB -0.449 40.340 40.800 -0.019 0.000 1.162 70 D HN 0.797 nan 8.370 nan 0.000 0.997 71 T N -3.588 110.912 114.554 -0.089 0.000 2.573 71 T HA 0.890 5.239 4.350 -0.001 0.000 0.259 71 T C -0.039 174.491 174.700 -0.283 0.000 0.886 71 T CA 0.145 62.141 62.100 -0.173 0.000 1.110 71 T CB 1.549 70.328 68.868 -0.149 0.000 1.421 71 T HN 0.954 nan 8.240 nan 0.000 0.523 72 A N -0.208 122.448 122.820 -0.274 0.000 3.042 72 A HA 0.792 5.112 4.320 -0.001 0.000 0.229 72 A C -0.034 177.379 177.584 -0.286 0.000 1.185 72 A CA -1.005 50.848 52.037 -0.306 0.000 0.844 72 A CB 0.266 19.140 19.000 -0.210 0.000 1.403 72 A HN 0.761 nan 8.150 nan 0.000 0.555 73 M N 0.420 119.902 119.600 -0.197 0.000 2.240 73 M HA 0.112 4.592 4.480 -0.001 0.000 0.317 73 M C -1.623 174.638 176.300 -0.065 0.000 1.087 73 M CA -1.560 53.681 55.300 -0.099 0.000 1.176 73 M CB -0.624 31.997 32.600 0.034 0.000 1.439 73 M HN 0.278 nan 8.290 nan 0.000 0.452 74 P HA -0.193 nan 4.420 nan 0.000 0.217 74 P C 1.147 178.455 177.300 0.013 0.000 1.148 74 P CA 1.346 64.447 63.100 0.002 0.000 0.828 74 P CB -0.026 31.704 31.700 0.050 0.000 0.783 75 Q N -1.512 118.304 119.800 0.027 0.000 2.444 75 Q HA 0.123 4.462 4.340 -0.001 0.000 0.206 75 Q C 0.885 176.901 176.000 0.025 0.000 0.948 75 Q CA 1.004 56.826 55.803 0.032 0.000 0.946 75 Q CB -0.489 28.276 28.738 0.045 0.000 1.027 75 Q HN 0.136 nan 8.270 nan 0.000 0.513 76 S N 0.522 116.228 115.700 0.011 0.000 2.554 76 S HA 0.097 4.566 4.470 -0.001 0.000 0.226 76 S C 1.227 175.822 174.600 -0.009 0.000 0.980 76 S CA -0.004 58.200 58.200 0.008 0.000 0.939 76 S CB 0.501 63.704 63.200 0.005 0.000 0.832 76 S HN 0.381 nan 8.310 nan 0.000 0.486 77 T N 1.753 116.300 114.554 -0.012 0.000 2.788 77 T HA -0.067 4.282 4.350 -0.001 0.000 0.268 77 T C 2.164 176.861 174.700 -0.005 0.000 1.044 77 T CA 1.470 63.561 62.100 -0.015 0.000 1.139 77 T CB -0.542 68.322 68.868 -0.007 0.000 0.867 77 T HN 0.546 nan 8.240 nan 0.000 0.454 78 G N 1.936 110.740 108.800 0.005 0.000 2.418 78 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.217 78 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.217 78 G C 1.594 176.501 174.900 0.012 0.000 1.158 78 G CA 1.118 46.224 45.100 0.010 0.000 0.771 78 G HN 0.592 nan 8.290 nan 0.000 0.545 79 M N -0.065 119.544 119.600 0.016 0.000 2.175 79 M HA 0.042 4.522 4.480 -0.001 0.000 0.264 79 M C 2.184 178.493 176.300 0.016 0.000 1.063 79 M CA 1.376 56.691 55.300 0.025 0.000 1.119 79 M CB -0.253 32.370 32.600 0.038 0.000 1.377 79 M HN 0.046 nan 8.290 nan 0.000 0.415 80 I N 1.587 122.154 120.570 -0.005 0.000 2.179 80 I HA -0.242 3.928 4.170 -0.001 0.000 0.242 80 I C 2.313 178.421 176.117 -0.015 0.000 1.088 80 I CA 1.611 62.895 61.300 -0.027 0.000 1.357 80 I CB -1.496 36.469 38.000 -0.059 0.000 1.051 80 I HN 0.451 nan 8.210 nan 0.000 0.409 81 K N 0.497 120.892 120.400 -0.008 0.000 2.063 81 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 81 K C 1.685 178.292 176.600 0.011 0.000 1.048 81 K CA 1.545 57.831 56.287 -0.001 0.000 0.928 81 K CB -0.196 32.305 32.500 0.000 0.000 0.713 81 K HN 0.305 nan 8.250 nan 0.000 0.442 82 D N 0.655 121.065 120.400 0.017 0.000 2.144 82 D HA -0.107 4.532 4.640 -0.001 0.000 0.200 82 D C 1.630 177.952 176.300 0.036 0.000 0.978 82 D CA 0.871 54.885 54.000 0.025 0.000 0.833 82 D CB -0.288 40.529 40.800 0.027 0.000 0.961 82 D HN 0.117 nan 8.370 nan 0.000 0.470 83 N N 0.555 119.280 118.700 0.042 0.000 2.120 83 N HA -0.072 4.668 4.740 -0.001 0.000 0.188 83 N C 2.040 177.590 175.510 0.067 0.000 1.024 83 N CA 0.390 53.479 53.050 0.065 0.000 0.852 83 N CB -0.260 38.267 38.487 0.066 0.000 1.003 83 N HN 0.275 nan 8.380 nan 0.000 0.424 84 I N 0.954 121.551 120.570 0.046 0.000 2.208 84 I HA -0.266 3.903 4.170 -0.001 0.000 0.245 84 I C 2.215 178.386 176.117 0.090 0.000 1.097 84 I CA 1.201 62.544 61.300 0.072 0.000 1.363 84 I CB -0.272 37.745 38.000 0.029 0.000 1.051 84 I HN 0.080 nan 8.210 nan 0.000 0.413 85 A N 0.399 123.248 122.820 0.048 0.000 1.930 85 A HA -0.192 4.127 4.320 -0.001 0.000 0.217 85 A C 2.273 179.860 177.584 0.005 0.000 1.175 85 A CA 1.350 53.401 52.037 0.022 0.000 0.627 85 A CB -0.416 18.593 19.000 0.015 0.000 0.815 85 A HN 0.302 nan 8.150 nan 0.000 0.443 86 K N -0.452 119.964 120.400 0.026 0.000 2.281 86 K HA -0.039 4.280 4.320 -0.001 0.000 0.203 86 K C 1.297 177.901 176.600 0.006 0.000 1.046 86 K CA 1.083 57.386 56.287 0.026 0.000 0.938 86 K CB -0.288 32.247 32.500 0.058 0.000 0.737 86 K HN 0.505 nan 8.250 nan 0.000 0.458 87 L N -0.845 120.373 121.223 -0.008 0.000 2.558 87 L HA 0.100 4.439 4.340 -0.001 0.000 0.225 87 L C 1.184 177.846 176.870 -0.346 0.000 1.128 87 L CA 0.375 55.149 54.840 -0.111 0.000 0.868 87 L CB 0.128 42.161 42.059 -0.042 0.000 1.006 87 L HN 0.388 nan 8.230 nan 0.000 0.454 88 G N -0.395 108.257 108.800 -0.247 0.000 2.157 88 G HA2 -0.282 3.677 3.960 -0.001 0.000 0.248 88 G HA3 -0.282 3.677 3.960 -0.001 0.000 0.248 88 G C 0.084 174.769 174.900 -0.359 0.000 0.979 88 G CA -0.418 44.512 45.100 -0.284 0.000 0.650 88 G HN 0.120 nan 8.290 nan 0.000 0.529 89 F N 0.923 120.804 119.950 -0.116 0.000 2.382 89 F HA 0.594 5.124 4.527 0.004 0.000 0.331 89 F C 0.975 176.724 175.800 -0.084 0.000 1.121 89 F CA -0.567 57.358 58.000 -0.125 0.000 1.183 89 F CB 0.891 39.786 39.000 -0.175 0.000 1.207 89 F HN -0.219 nan 8.300 nan 0.000 0.555 90 K N 2.024 122.512 120.400 0.147 0.000 2.265 90 K HA 0.284 4.604 4.320 -0.001 0.000 0.267 90 K C 0.719 177.338 176.600 0.032 0.000 0.994 90 K CA -0.346 55.975 56.287 0.058 0.000 0.860 90 K CB 1.741 34.260 32.500 0.032 0.000 1.099 90 K HN 0.417 nan 8.250 nan 0.000 0.448 91 V N 2.216 122.138 119.914 0.013 0.000 2.380 91 V HA -0.315 3.804 4.120 -0.001 0.000 0.251 91 V C 2.167 178.248 176.094 -0.023 0.000 1.063 91 V CA 2.524 64.817 62.300 -0.012 0.000 1.055 91 V CB -0.634 31.183 31.823 -0.010 0.000 0.657 91 V HN 0.879 nan 8.190 nan 0.000 0.455 92 A N -0.534 122.278 122.820 -0.014 0.000 2.070 92 A HA -0.214 4.105 4.320 -0.001 0.000 0.220 92 A C 1.772 179.339 177.584 -0.027 0.000 1.159 92 A CA 1.771 53.797 52.037 -0.020 0.000 0.656 92 A CB -0.423 18.569 19.000 -0.012 0.000 0.800 92 A HN 0.562 nan 8.150 nan 0.000 0.453 93 D N -0.442 119.944 120.400 -0.025 0.000 2.340 93 D HA 0.139 4.779 4.640 -0.001 0.000 0.220 93 D C 0.236 176.495 176.300 -0.068 0.000 1.039 93 D CA 0.097 54.077 54.000 -0.034 0.000 0.866 93 D CB -0.073 40.722 40.800 -0.008 0.000 0.913 93 D HN 0.457 nan 8.370 nan 0.000 0.523 94 I N 1.651 122.172 120.570 -0.081 0.000 2.505 94 I HA -0.040 4.129 4.170 -0.001 0.000 0.287 94 I C 1.556 177.608 176.117 -0.108 0.000 1.104 94 I CA 0.122 61.353 61.300 -0.114 0.000 1.387 94 I CB 0.834 38.764 38.000 -0.117 0.000 1.404 94 I HN -0.325 nan 8.210 nan 0.000 0.528 95 K N 6.312 126.638 120.400 -0.123 0.000 2.313 95 K HA 0.377 4.696 4.320 -0.001 0.000 0.197 95 K C 0.059 176.574 176.600 -0.140 0.000 1.061 95 K CA 0.641 56.859 56.287 -0.115 0.000 0.980 95 K CB 0.544 32.982 32.500 -0.103 0.000 0.888 95 K HN 0.459 nan 8.250 nan 0.000 0.502 96 L N 1.428 122.544 121.223 -0.179 0.000 2.408 96 L HA 0.512 4.852 4.340 -0.001 0.000 0.268 96 L C -0.726 175.979 176.870 -0.275 0.000 0.986 96 L CA -0.754 53.953 54.840 -0.222 0.000 0.820 96 L CB 2.339 44.254 42.059 -0.240 0.000 1.303 96 L HN -0.153 nan 8.230 nan 0.000 0.411 97 I N 3.406 123.782 120.570 -0.323 0.000 2.378 97 I HA 0.390 4.560 4.170 -0.001 0.000 0.291 97 I C -0.909 174.918 176.117 -0.483 0.000 0.992 97 I CA -0.583 60.470 61.300 -0.412 0.000 1.154 97 I CB 1.839 39.536 38.000 -0.505 0.000 1.315 97 I HN 0.255 nan 8.210 nan 0.000 0.448 98 L N 5.892 126.815 121.223 -0.500 0.000 2.334 98 L HA 0.493 4.833 4.340 -0.001 0.000 0.273 98 L C -0.220 176.464 176.870 -0.310 0.000 1.013 98 L CA -0.358 54.161 54.840 -0.534 0.000 0.816 98 L CB 1.470 42.928 42.059 -1.000 0.000 1.278 98 L HN 0.484 nan 8.230 nan 0.000 0.431 99 N N -1.035 117.629 118.700 -0.060 0.000 2.314 99 N HA 0.395 5.134 4.740 -0.001 0.000 0.304 99 N C 0.663 176.348 175.510 0.291 0.000 1.073 99 N CA 0.072 53.222 53.050 0.168 0.000 0.822 99 N CB 1.617 40.248 38.487 0.240 0.000 1.280 99 N HN 0.720 nan 8.380 nan 0.000 0.489 100 T N -0.868 113.779 114.554 0.155 0.000 2.770 100 T HA 0.001 4.350 4.350 -0.001 0.000 0.258 100 T C 0.517 175.254 174.700 0.062 0.000 1.039 100 T CA 0.934 63.114 62.100 0.133 0.000 1.143 100 T CB -0.532 68.349 68.868 0.022 0.000 0.866 100 T HN 0.736 nan 8.240 nan 0.000 0.428 101 H N -1.010 118.000 119.070 -0.099 0.000 3.064 101 H HA 0.616 5.171 4.556 -0.001 0.000 0.352 101 H C -1.594 173.635 175.328 -0.166 0.000 1.260 101 H CA -0.818 55.137 56.048 -0.156 0.000 1.160 101 H CB 1.346 30.986 29.762 -0.204 0.000 1.879 101 H HN 0.254 nan 8.280 nan 0.000 0.544 102 A N 3.233 125.989 122.820 -0.107 0.000 3.126 102 A HA 0.254 4.573 4.320 -0.001 0.000 0.268 102 A C -0.666 176.877 177.584 -0.069 0.000 1.605 102 A CA -0.318 51.637 52.037 -0.136 0.000 1.305 102 A CB -1.268 17.721 19.000 -0.018 0.000 1.160 102 A HN 0.710 nan 8.150 nan 0.000 0.609 103 H N 0.023 119.060 119.070 -0.055 0.000 2.573 103 H HA 0.344 4.899 4.556 -0.001 0.000 0.351 103 H C 1.403 176.561 175.328 -0.283 0.000 1.163 103 H CA -0.816 55.258 56.048 0.043 0.000 1.205 103 H CB 1.830 31.835 29.762 0.406 0.000 1.605 103 H HN 0.421 nan 8.280 nan 0.000 0.525 104 L N 0.003 121.226 121.223 0.000 0.000 2.187 104 L HA -0.150 4.189 4.340 -0.001 0.000 0.213 104 L C 1.408 178.091 176.870 -0.312 0.000 1.100 104 L CA 1.603 56.329 54.840 -0.190 0.000 0.765 104 L CB -0.271 41.900 42.059 0.186 0.000 0.904 104 L HN 0.645 nan 8.230 nan 0.000 0.437 105 D N -1.387 118.804 120.400 -0.350 0.000 2.371 105 D HA -0.197 4.442 4.640 -0.001 0.000 0.221 105 D C 1.434 177.096 176.300 -1.063 0.000 0.986 105 D CA 1.082 54.677 54.000 -0.675 0.000 0.899 105 D CB -0.476 39.778 40.800 -0.910 0.000 0.902 105 D HN 0.618 nan 8.370 nan 0.000 0.530 106 H N -0.410 118.361 119.070 -0.499 0.000 3.058 106 H HA 0.129 4.684 4.556 -0.002 0.000 0.258 106 H C 1.379 176.164 175.328 -0.906 0.000 1.015 106 H CA 1.222 56.902 56.048 -0.613 0.000 1.210 106 H CB 0.673 30.059 29.762 -0.626 0.000 1.481 106 H HN 0.328 nan 8.280 nan 0.000 0.492 107 T N -2.308 111.638 114.554 -1.014 0.000 3.054 107 T HA 0.154 4.504 4.350 -0.001 0.000 0.255 107 T C 2.078 176.170 174.700 -1.014 0.000 1.035 107 T CA 0.479 61.620 62.100 -1.598 0.000 0.941 107 T CB 0.089 68.029 68.868 -1.546 0.000 1.026 107 T HN 0.197 nan 8.240 nan 0.000 0.533 108 G N 1.468 109.898 108.800 -0.617 0.000 2.448 108 G HA2 0.114 4.073 3.960 -0.001 0.000 0.219 108 G HA3 0.114 4.073 3.960 -0.001 0.000 0.219 108 G C 1.385 176.196 174.900 -0.149 0.000 1.127 108 G CA 0.491 45.431 45.100 -0.267 0.000 0.766 108 G HN 0.634 nan 8.290 nan 0.000 0.552 109 G N -0.676 108.010 108.800 -0.190 0.000 3.088 109 G HA2 0.241 4.200 3.960 -0.001 0.000 0.217 109 G HA3 0.241 4.200 3.960 -0.001 0.000 0.217 109 G C 1.186 176.157 174.900 0.119 0.000 1.159 109 G CA -0.227 44.854 45.100 -0.032 0.000 0.760 109 G HN 0.188 nan 8.290 nan 0.000 0.550 110 F N 2.333 122.248 119.950 -0.058 0.000 2.075 110 F HA 0.009 4.535 4.527 -0.002 0.000 0.297 110 F C 2.906 178.696 175.800 -0.016 0.000 1.113 110 F CA 0.484 58.454 58.000 -0.051 0.000 1.218 110 F CB -1.086 37.882 39.000 -0.054 0.000 0.984 110 F HN 0.255 nan 8.300 nan 0.000 0.472 111 A N -0.350 122.604 122.820 0.224 0.000 1.883 111 A HA -0.260 4.059 4.320 -0.001 0.000 0.217 111 A C 2.254 179.887 177.584 0.081 0.000 1.186 111 A CA 1.975 54.092 52.037 0.133 0.000 0.624 111 A CB -0.987 18.088 19.000 0.124 0.000 0.822 111 A HN 0.457 nan 8.150 nan 0.000 0.444 112 E N -0.278 119.967 120.200 0.076 0.000 2.028 112 E HA -0.156 4.193 4.350 -0.001 0.000 0.191 112 E C 1.932 178.551 176.600 0.033 0.000 0.988 112 E CA 1.336 57.764 56.400 0.046 0.000 0.799 112 E CB -0.230 29.493 29.700 0.038 0.000 0.755 112 E HN 0.650 nan 8.360 nan 0.000 0.447 113 I N 0.879 121.473 120.570 0.041 0.000 2.226 113 I HA -0.246 3.923 4.170 -0.001 0.000 0.245 113 I C 2.731 178.842 176.117 -0.010 0.000 1.100 113 I CA 1.011 62.319 61.300 0.013 0.000 1.374 113 I CB -0.299 37.710 38.000 0.015 0.000 1.057 113 I HN 0.122 nan 8.210 nan 0.000 0.413 114 K N 1.473 121.868 120.400 -0.009 0.000 2.032 114 K HA -0.273 4.046 4.320 -0.001 0.000 0.209 114 K C 2.241 178.827 176.600 -0.024 0.000 1.048 114 K CA 1.795 58.059 56.287 -0.038 0.000 0.927 114 K CB -0.049 32.426 32.500 -0.043 0.000 0.712 114 K HN 0.120 nan 8.250 nan 0.000 0.441 115 K N 0.850 121.247 120.400 -0.004 0.000 2.057 115 K HA -0.201 4.118 4.320 -0.001 0.000 0.206 115 K C 2.022 178.617 176.600 -0.008 0.000 1.050 115 K CA 1.787 58.072 56.287 -0.003 0.000 0.935 115 K CB -0.027 32.478 32.500 0.009 0.000 0.715 115 K HN 0.214 nan 8.250 nan 0.000 0.439 116 E N -0.311 119.885 120.200 -0.007 0.000 2.150 116 E HA -0.143 4.206 4.350 -0.001 0.000 0.193 116 E C 1.386 177.976 176.600 -0.017 0.000 0.985 116 E CA 1.661 58.056 56.400 -0.009 0.000 0.814 116 E CB 0.121 29.818 29.700 -0.006 0.000 0.752 116 E HN 0.511 nan 8.360 nan 0.000 0.466 117 T N -4.229 110.310 114.554 -0.026 0.000 3.015 117 T HA 0.271 4.621 4.350 -0.001 0.000 0.250 117 T C 1.546 176.222 174.700 -0.041 0.000 1.057 117 T CA 0.550 62.628 62.100 -0.036 0.000 1.066 117 T CB 0.521 69.359 68.868 -0.050 0.000 0.959 117 T HN 0.294 nan 8.240 nan 0.000 0.488 118 G N 1.787 110.563 108.800 -0.040 0.000 2.155 118 G HA2 -0.066 3.893 3.960 -0.001 0.000 0.257 118 G HA3 -0.066 3.893 3.960 -0.001 0.000 0.257 118 G C 0.376 175.240 174.900 -0.060 0.000 0.983 118 G CA 0.129 45.203 45.100 -0.043 0.000 0.676 118 G HN 1.189 nan 8.290 nan 0.000 0.528 119 A N -0.639 122.135 122.820 -0.076 0.000 2.386 119 A HA 0.617 4.936 4.320 -0.001 0.000 0.246 119 A C 0.614 178.131 177.584 -0.112 0.000 1.089 119 A CA 0.411 52.386 52.037 -0.102 0.000 0.790 119 A CB 0.300 19.223 19.000 -0.129 0.000 1.042 119 A HN 0.585 nan 8.150 nan 0.000 0.497 120 Q N -0.599 119.125 119.800 -0.128 0.000 2.230 120 Q HA 0.486 4.825 4.340 -0.001 0.000 0.253 120 Q C -1.063 174.825 176.000 -0.188 0.000 0.919 120 Q CA -0.696 55.028 55.803 -0.132 0.000 0.908 120 Q CB 1.787 30.459 28.738 -0.110 0.000 1.245 120 Q HN 0.574 nan 8.270 nan 0.000 0.437 121 L N 2.767 123.875 121.223 -0.192 0.000 2.275 121 L HA 0.418 4.758 4.340 -0.001 0.000 0.288 121 L C -1.312 175.443 176.870 -0.191 0.000 1.046 121 L CA -0.389 54.291 54.840 -0.267 0.000 0.805 121 L CB 1.471 43.352 42.059 -0.295 0.000 1.193 121 L HN 0.370 nan 8.230 nan 0.000 0.426 122 V N 5.113 124.902 119.914 -0.207 0.000 2.448 122 V HA 0.963 5.083 4.120 -0.001 0.000 0.295 122 V C 0.016 176.114 176.094 0.008 0.000 1.025 122 V CA -0.061 62.185 62.300 -0.089 0.000 0.859 122 V CB 0.812 32.566 31.823 -0.116 0.000 0.988 122 V HN 1.052 nan 8.190 nan 0.000 0.431 123 A N 3.147 126.016 122.820 0.082 0.000 2.609 123 A HA 0.864 5.184 4.320 -0.001 0.000 0.291 123 A C 0.062 177.684 177.584 0.063 0.000 1.096 123 A CA -0.190 51.920 52.037 0.121 0.000 0.684 123 A CB 1.304 20.336 19.000 0.054 0.000 1.282 123 A HN 1.251 nan 8.150 nan 0.000 0.412 124 G N 0.063 108.868 108.800 0.009 0.000 2.305 124 G HA2 0.351 4.310 3.960 -0.001 0.000 0.243 124 G HA3 0.351 4.310 3.960 -0.001 0.000 0.243 124 G C 0.696 175.558 174.900 -0.063 0.000 1.288 124 G CA 0.601 45.656 45.100 -0.076 0.000 0.901 124 G HN 1.018 nan 8.290 nan 0.000 0.516 125 E N 2.150 122.308 120.200 -0.070 0.000 2.118 125 E HA -0.229 4.120 4.350 -0.001 0.000 0.195 125 E C 1.964 178.524 176.600 -0.067 0.000 0.992 125 E CA 0.984 57.350 56.400 -0.057 0.000 0.804 125 E CB -0.065 29.602 29.700 -0.054 0.000 0.741 125 E HN 0.589 nan 8.360 nan 0.000 0.458 126 R N 0.246 120.687 120.500 -0.098 0.000 2.276 126 R HA -0.007 4.332 4.340 -0.001 0.000 0.203 126 R C 0.834 177.053 176.300 -0.135 0.000 1.017 126 R CA 0.935 56.961 56.100 -0.124 0.000 1.010 126 R CB 0.130 30.325 30.300 -0.175 0.000 0.900 126 R HN 0.194 nan 8.270 nan 0.000 0.469 127 D N 0.332 120.665 120.400 -0.111 0.000 2.350 127 D HA -0.046 4.593 4.640 -0.001 0.000 0.213 127 D C 1.455 177.726 176.300 -0.049 0.000 1.031 127 D CA 0.515 54.459 54.000 -0.092 0.000 0.861 127 D CB 0.225 40.982 40.800 -0.072 0.000 0.926 127 D HN 0.092 nan 8.370 nan 0.000 0.520 128 K N 0.980 121.360 120.400 -0.035 0.000 2.063 128 K HA -0.133 4.186 4.320 -0.001 0.000 0.208 128 K C -0.957 175.639 176.600 -0.008 0.000 1.048 128 K CA 1.163 57.443 56.287 -0.010 0.000 0.928 128 K CB -0.411 32.083 32.500 -0.010 0.000 0.713 128 K HN 0.071 nan 8.250 nan 0.000 0.442 129 P HA -0.132 nan 4.420 nan 0.000 0.217 129 P C 1.057 178.298 177.300 -0.097 0.000 1.150 129 P CA 0.972 64.091 63.100 0.032 0.000 0.832 129 P CB 0.086 31.846 31.700 0.101 0.000 0.787 130 L N -1.566 119.512 121.223 -0.242 0.000 2.027 130 L HA -0.120 4.219 4.340 -0.001 0.000 0.206 130 L C 2.476 179.203 176.870 -0.240 0.000 1.074 130 L CA 1.685 56.182 54.840 -0.572 0.000 0.745 130 L CB -1.657 40.226 42.059 -0.295 0.000 0.898 130 L HN -0.090 nan 8.230 nan 0.000 0.433 131 L N -0.881 120.365 121.223 0.038 0.000 2.017 131 L HA -0.211 4.129 4.340 -0.001 0.000 0.208 131 L C 2.465 179.403 176.870 0.113 0.000 1.073 131 L CA 1.341 56.326 54.840 0.242 0.000 0.745 131 L CB -0.524 41.650 42.059 0.192 0.000 0.894 131 L HN 0.343 nan 8.230 nan 0.000 0.432 132 E N -0.475 119.741 120.200 0.028 0.000 2.274 132 E HA -0.098 4.252 4.350 -0.001 0.000 0.194 132 E C 2.042 178.643 176.600 0.002 0.000 0.996 132 E CA 0.871 57.287 56.400 0.026 0.000 0.840 132 E CB -0.063 29.656 29.700 0.032 0.000 0.772 132 E HN 0.566 nan 8.360 nan 0.000 0.491 133 G N 0.167 108.944 108.800 -0.039 0.000 2.796 133 G HA2 0.156 4.116 3.960 -0.001 0.000 0.210 133 G HA3 0.156 4.116 3.960 -0.001 0.000 0.210 133 G C 1.056 175.879 174.900 -0.129 0.000 1.146 133 G CA 0.173 45.308 45.100 0.058 0.000 0.779 133 G HN 0.323 nan 8.290 nan 0.000 0.535 134 G N -0.358 108.107 108.800 -0.558 0.000 2.272 134 G HA2 -0.175 3.785 3.960 -0.001 0.000 0.280 134 G HA3 -0.175 3.785 3.960 -0.001 0.000 0.280 134 G C -0.011 174.363 174.900 -0.877 0.000 1.067 134 G CA 0.712 45.046 45.100 -1.275 0.000 0.902 134 G HN 1.362 nan 8.290 nan 0.000 0.500 135 Y N -2.991 117.047 120.300 -0.436 0.000 2.605 135 Y HA 0.758 5.308 4.550 -0.001 0.000 0.343 135 Y C -0.307 175.673 175.900 0.134 0.000 1.036 135 Y CA -3.548 54.502 58.100 -0.083 0.000 1.065 135 Y CB 0.958 39.400 38.460 -0.029 0.000 1.288 135 Y HN 0.219 nan 8.280 nan 0.000 0.481 136 Y N 5.112 125.621 120.300 0.349 0.000 2.336 136 Y HA 0.448 4.997 4.550 -0.001 0.000 0.335 136 Y C -2.343 173.813 175.900 0.426 0.000 1.046 136 Y CA -2.528 55.768 58.100 0.326 0.000 1.198 136 Y CB 1.179 39.762 38.460 0.206 0.000 1.182 136 Y HN 0.450 nan 8.280 nan 0.000 0.502 137 P HA 0.077 nan 4.420 nan 0.000 0.268 137 P C 0.536 178.051 177.300 0.358 0.000 1.204 137 P CA 1.230 64.520 63.100 0.316 0.000 0.768 137 P CB 1.030 32.820 31.700 0.149 0.000 0.842 138 G N 2.158 111.125 108.800 0.277 0.000 2.189 138 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.267 138 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.267 138 G C 0.184 175.212 174.900 0.212 0.000 0.975 138 G CA 0.569 45.802 45.100 0.221 0.000 0.644 138 G HN 0.660 nan 8.290 nan 0.000 0.537 139 D N -0.349 120.215 120.400 0.273 0.000 3.256 139 D HA 0.267 4.906 4.640 -0.001 0.000 0.332 139 D C 1.244 177.658 176.300 0.190 0.000 1.327 139 D CA -0.187 53.931 54.000 0.196 0.000 0.735 139 D CB -0.152 40.747 40.800 0.165 0.000 1.280 139 D HN 0.389 nan 8.370 nan 0.000 0.572 140 E N -0.139 120.122 120.200 0.103 0.000 2.358 140 E HA -0.019 4.330 4.350 -0.001 0.000 0.195 140 E C 1.114 177.733 176.600 0.032 0.000 1.010 140 E CA 0.552 56.971 56.400 0.033 0.000 0.856 140 E CB 0.471 30.015 29.700 -0.261 0.000 0.795 140 E HN 0.267 nan 8.360 nan 0.000 0.504 141 K N 0.859 121.277 120.400 0.030 0.000 2.444 141 K HA 0.033 4.352 4.320 -0.001 0.000 0.193 141 K C 0.591 177.215 176.600 0.040 0.000 1.024 141 K CA -0.129 56.171 56.287 0.022 0.000 1.077 141 K CB 0.119 32.624 32.500 0.008 0.000 0.833 141 K HN -0.083 nan 8.250 nan 0.000 0.517 142 N N 2.141 120.880 118.700 0.065 0.000 2.448 142 N HA -0.021 4.719 4.740 -0.001 0.000 0.250 142 N C 0.727 176.280 175.510 0.071 0.000 1.136 142 N CA 0.328 53.412 53.050 0.056 0.000 0.953 142 N CB 0.917 39.430 38.487 0.044 0.000 1.251 142 N HN 0.270 nan 8.380 nan 0.000 0.502 143 E N 2.366 122.598 120.200 0.052 0.000 2.268 143 E HA -0.153 4.196 4.350 -0.001 0.000 0.195 143 E C 0.963 177.603 176.600 0.067 0.000 0.995 143 E CA 1.163 57.597 56.400 0.056 0.000 0.836 143 E CB -0.391 29.332 29.700 0.039 0.000 0.763 143 E HN 0.649 nan 8.360 nan 0.000 0.491 144 D N -0.467 119.968 120.400 0.058 0.000 2.348 144 D HA 0.009 4.648 4.640 -0.001 0.000 0.216 144 D C 1.499 177.857 176.300 0.098 0.000 0.970 144 D CA 0.564 54.602 54.000 0.064 0.000 0.889 144 D CB 0.341 41.164 40.800 0.037 0.000 0.912 144 D HN 0.421 nan 8.370 nan 0.000 0.524 145 L N 0.165 121.460 121.223 0.120 0.000 2.693 145 L HA 0.266 4.605 4.340 -0.001 0.000 0.235 145 L C 0.991 178.036 176.870 0.291 0.000 1.127 145 L CA -0.330 54.630 54.840 0.200 0.000 0.914 145 L CB 0.339 42.497 42.059 0.165 0.000 1.193 145 L HN -0.183 nan 8.230 nan 0.000 0.502 146 A N 0.927 123.865 122.820 0.197 0.000 2.366 146 A HA 0.564 4.883 4.320 -0.001 0.000 0.249 146 A C -0.450 177.262 177.584 0.213 0.000 1.084 146 A CA -0.002 52.107 52.037 0.120 0.000 0.794 146 A CB 0.188 19.214 19.000 0.044 0.000 1.034 146 A HN 0.253 nan 8.150 nan 0.000 0.491 147 F N -2.119 117.867 119.950 0.060 0.000 2.685 147 F HA 0.724 5.251 4.527 -0.001 0.000 0.315 147 F C -3.178 172.638 175.800 0.027 0.000 1.126 147 F CA -3.048 54.967 58.000 0.025 0.000 0.950 147 F CB 0.458 39.449 39.000 -0.015 0.000 1.360 147 F HN 0.228 nan 8.300 nan 0.000 0.469 148 P HA 0.302 nan 4.420 nan 0.000 0.271 148 P C -0.567 176.832 177.300 0.165 0.000 1.226 148 P CA 0.002 63.184 63.100 0.137 0.000 0.765 148 P CB 0.640 32.419 31.700 0.132 0.000 0.835 149 A N 3.395 126.231 122.820 0.026 0.000 2.498 149 A HA 0.396 4.715 4.320 -0.001 0.000 0.239 149 A C -0.076 177.575 177.584 0.112 0.000 1.068 149 A CA 0.061 52.111 52.037 0.022 0.000 0.766 149 A CB 0.154 19.139 19.000 -0.024 0.000 1.003 149 A HN 0.471 nan 8.150 nan 0.000 0.497 150 V N 3.017 123.020 119.914 0.149 0.000 2.808 150 V HA 0.409 4.528 4.120 -0.001 0.000 0.308 150 V C -0.501 175.645 176.094 0.087 0.000 1.099 150 V CA -0.935 61.446 62.300 0.134 0.000 0.920 150 V CB 2.058 34.011 31.823 0.216 0.000 1.014 150 V HN 0.990 nan 8.190 nan 0.000 0.425 151 K N 4.015 124.441 120.400 0.042 0.000 2.270 151 K HA 0.502 4.821 4.320 -0.001 0.000 0.276 151 K C -0.770 175.827 176.600 -0.005 0.000 1.023 151 K CA -0.387 55.910 56.287 0.017 0.000 0.955 151 K CB 1.648 34.151 32.500 0.004 0.000 0.975 151 K HN 0.527 nan 8.250 nan 0.000 0.471 152 V N 3.941 123.851 119.914 -0.007 0.000 2.406 152 V HA -0.013 4.106 4.120 -0.001 0.000 0.272 152 V C 0.786 176.860 176.094 -0.033 0.000 1.043 152 V CA -0.107 62.177 62.300 -0.028 0.000 0.915 152 V CB 1.068 32.883 31.823 -0.013 0.000 0.988 152 V HN 0.799 nan 8.190 nan 0.000 0.466 153 D N 3.587 123.955 120.400 -0.053 0.000 2.183 153 D HA 0.014 4.653 4.640 -0.001 0.000 0.205 153 D C 1.022 177.298 176.300 -0.040 0.000 0.962 153 D CA 0.809 54.780 54.000 -0.048 0.000 0.849 153 D CB 0.678 41.439 40.800 -0.064 0.000 0.978 153 D HN 0.413 nan 8.370 nan 0.000 0.488 154 R N 0.447 120.923 120.500 -0.039 0.000 2.502 154 R HA 0.505 4.844 4.340 -0.001 0.000 0.298 154 R C -1.628 174.668 176.300 -0.007 0.000 1.018 154 R CA -0.407 55.680 56.100 -0.023 0.000 0.899 154 R CB 1.642 31.929 30.300 -0.022 0.000 1.181 154 R HN -0.145 nan 8.270 nan 0.000 0.444 155 A N 4.660 127.475 122.820 -0.008 0.000 2.260 155 A HA 0.473 4.793 4.320 -0.001 0.000 0.308 155 A C -0.029 177.547 177.584 -0.012 0.000 1.254 155 A CA -0.594 51.438 52.037 -0.009 0.000 0.874 155 A CB 0.694 19.683 19.000 -0.019 0.000 1.153 155 A HN 0.565 nan 8.150 nan 0.000 0.527 156 V N 0.993 120.900 119.914 -0.012 0.000 2.834 156 V HA 0.855 4.974 4.120 -0.001 0.000 0.313 156 V C -0.335 175.702 176.094 -0.096 0.000 1.060 156 V CA -0.946 61.330 62.300 -0.040 0.000 0.989 156 V CB 1.566 33.380 31.823 -0.015 0.000 1.041 156 V HN 0.944 nan 8.190 nan 0.000 0.459 157 K N 0.900 121.233 120.400 -0.111 0.000 2.395 157 K HA 0.538 4.857 4.320 -0.001 0.000 0.245 157 K C -0.527 175.972 176.600 -0.168 0.000 1.017 157 K CA -0.817 55.393 56.287 -0.129 0.000 0.852 157 K CB 1.670 34.115 32.500 -0.090 0.000 1.311 157 K HN 0.759 nan 8.250 nan 0.000 0.452 158 E N 0.262 120.365 120.200 -0.162 0.000 2.765 158 E HA 0.071 4.420 4.350 -0.001 0.000 0.256 158 E C 0.852 177.340 176.600 -0.186 0.000 0.935 158 E CA 2.163 58.452 56.400 -0.184 0.000 0.954 158 E CB -0.651 28.983 29.700 -0.111 0.000 0.908 158 E HN 0.818 nan 8.360 nan 0.000 0.500 159 G N 3.836 112.469 108.800 -0.279 0.000 2.199 159 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.254 159 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.254 159 G C -0.168 174.639 174.900 -0.155 0.000 0.982 159 G CA 0.046 45.013 45.100 -0.222 0.000 0.632 159 G HN 0.651 nan 8.290 nan 0.000 0.529 160 D N 0.710 121.024 120.400 -0.143 0.000 2.443 160 D HA 0.441 5.081 4.640 -0.001 0.000 0.239 160 D C 0.995 177.281 176.300 -0.024 0.000 1.136 160 D CA 0.343 54.302 54.000 -0.069 0.000 0.879 160 D CB 0.442 41.212 40.800 -0.049 0.000 1.195 160 D HN 0.426 nan 8.370 nan 0.000 0.443 161 R N 0.808 121.313 120.500 0.009 0.000 2.387 161 R HA 0.524 4.864 4.340 -0.001 0.000 0.314 161 R C -0.948 175.383 176.300 0.051 0.000 0.958 161 R CA -0.823 55.300 56.100 0.038 0.000 0.846 161 R CB 1.667 31.974 30.300 0.013 0.000 1.147 161 R HN 0.108 nan 8.270 nan 0.000 0.447 162 V N 3.082 123.041 119.914 0.075 0.000 2.350 162 V HA 0.304 4.424 4.120 -0.001 0.000 0.285 162 V C -0.248 175.828 176.094 -0.030 0.000 1.014 162 V CA -0.515 61.794 62.300 0.014 0.000 0.831 162 V CB 1.741 33.556 31.823 -0.014 0.000 1.000 162 V HN 0.768 nan 8.190 nan 0.000 0.433 163 T N 6.378 120.909 114.554 -0.038 0.000 2.797 163 T HA 0.689 5.038 4.350 -0.001 0.000 0.279 163 T C -0.846 173.819 174.700 -0.060 0.000 0.991 163 T CA -0.319 61.756 62.100 -0.041 0.000 0.979 163 T CB 1.528 70.381 68.868 -0.024 0.000 0.943 163 T HN 0.383 nan 8.240 nan 0.000 0.444 164 L N 3.347 124.530 121.223 -0.066 0.000 2.404 164 L HA 0.650 4.990 4.340 -0.001 0.000 0.272 164 L C 0.724 177.564 176.870 -0.050 0.000 0.980 164 L CA 0.670 55.470 54.840 -0.068 0.000 0.836 164 L CB 0.576 42.577 42.059 -0.096 0.000 1.238 164 L HN 0.874 nan 8.230 nan 0.000 0.408 165 G N 4.306 113.083 108.800 -0.038 0.000 2.660 165 G HA2 -0.430 3.529 3.960 -0.001 0.000 0.321 165 G HA3 -0.430 3.529 3.960 -0.001 0.000 0.321 165 G C 0.463 175.351 174.900 -0.019 0.000 1.246 165 G CA 0.764 45.849 45.100 -0.025 0.000 1.000 165 G HN 0.992 nan 8.290 nan 0.000 0.550 166 D N 0.524 120.916 120.400 -0.013 0.000 2.349 166 D HA 0.238 4.878 4.640 -0.001 0.000 0.224 166 D C 0.913 177.210 176.300 -0.006 0.000 1.029 166 D CA 1.281 55.278 54.000 -0.005 0.000 0.879 166 D CB -0.131 40.671 40.800 0.003 0.000 0.906 166 D HN 0.453 nan 8.370 nan 0.000 0.528 167 T N -0.111 114.434 114.554 -0.016 0.000 2.812 167 T HA 0.503 4.852 4.350 -0.001 0.000 0.282 167 T C -0.672 174.015 174.700 -0.022 0.000 0.990 167 T CA -0.506 61.584 62.100 -0.017 0.000 0.960 167 T CB 1.990 70.840 68.868 -0.030 0.000 0.948 167 T HN -0.128 nan 8.240 nan 0.000 0.438 168 T N 3.905 118.456 114.554 -0.004 0.000 2.841 168 T HA 0.600 4.950 4.350 -0.001 0.000 0.285 168 T C -0.645 174.077 174.700 0.036 0.000 0.991 168 T CA -0.573 61.531 62.100 0.007 0.000 0.966 168 T CB 0.785 69.662 68.868 0.016 0.000 0.962 168 T HN 0.232 nan 8.240 nan 0.000 0.438 169 L N 2.579 123.830 121.223 0.046 0.000 2.325 169 L HA 0.603 4.942 4.340 -0.001 0.000 0.278 169 L C 0.525 177.535 176.870 0.233 0.000 1.023 169 L CA -0.453 54.475 54.840 0.147 0.000 0.811 169 L CB 1.724 43.838 42.059 0.092 0.000 1.249 169 L HN 0.563 nan 8.230 nan 0.000 0.431 170 T N 1.823 116.528 114.554 0.252 0.000 2.779 170 T HA 0.659 5.008 4.350 -0.001 0.000 0.280 170 T C -0.031 174.662 174.700 -0.012 0.000 0.987 170 T CA -0.595 61.566 62.100 0.102 0.000 0.966 170 T CB 1.508 70.380 68.868 0.007 0.000 0.933 170 T HN 0.674 nan 8.240 nan 0.000 0.442 171 A N 3.690 126.350 122.820 -0.268 0.000 2.401 171 A HA 0.468 4.787 4.320 -0.001 0.000 0.259 171 A C -0.187 176.968 177.584 -0.715 0.000 1.103 171 A CA -0.333 51.259 52.037 -0.741 0.000 0.789 171 A CB 0.128 18.656 19.000 -0.786 0.000 1.035 171 A HN 0.902 nan 8.150 nan 0.000 0.491 172 H N 1.150 119.975 119.070 -0.408 0.000 2.547 172 H HA 0.472 5.027 4.556 -0.001 0.000 0.342 172 H C -0.114 175.055 175.328 -0.265 0.000 1.048 172 H CA -0.168 55.737 56.048 -0.240 0.000 1.204 172 H CB 1.893 31.578 29.762 -0.129 0.000 1.493 172 H HN 0.811 nan 8.280 nan 0.000 0.511 173 A N 2.955 125.707 122.820 -0.114 0.000 2.410 173 A HA 0.271 4.590 4.320 -0.001 0.000 0.292 173 A C 0.603 178.137 177.584 -0.084 0.000 1.232 173 A CA -0.343 51.615 52.037 -0.132 0.000 0.893 173 A CB -0.483 18.445 19.000 -0.121 0.000 1.131 173 A HN 0.719 nan 8.150 nan 0.000 0.530 174 T N 1.677 116.163 114.554 -0.113 0.000 3.514 174 T HA 0.456 4.805 4.350 -0.001 0.000 0.259 174 T C -2.563 172.035 174.700 -0.171 0.000 1.466 174 T CA -1.488 60.554 62.100 -0.097 0.000 1.562 174 T CB 0.454 69.303 68.868 -0.031 0.000 0.924 174 T HN 0.457 nan 8.240 nan 0.000 0.678 175 P HA 0.581 nan 4.420 nan 0.000 0.274 175 P C 0.893 178.008 177.300 -0.308 0.000 1.256 175 P CA 0.526 63.508 63.100 -0.197 0.000 0.795 175 P CB 1.131 32.754 31.700 -0.128 0.000 1.038 176 G N -0.000 108.599 108.800 -0.335 0.000 3.532 176 G HA2 -0.221 3.739 3.960 -0.001 0.000 0.196 176 G HA3 -0.221 3.739 3.960 -0.001 0.000 0.196 176 G C 1.143 175.563 174.900 -0.801 0.000 2.074 176 G CA 0.448 45.002 45.100 -0.911 0.000 1.323 176 G HN 0.610 nan 8.290 nan 0.000 0.439 177 H N 1.986 120.650 119.070 -0.675 0.000 2.387 177 H HA 0.314 4.869 4.556 -0.001 0.000 0.299 177 H C 1.488 176.749 175.328 -0.112 0.000 1.090 177 H CA 2.697 58.632 56.048 -0.189 0.000 1.332 177 H CB 0.049 29.677 29.762 -0.225 0.000 1.386 177 H HN 0.746 nan 8.280 nan 0.000 0.516 178 S N -1.743 113.844 115.700 -0.188 0.000 2.588 178 S HA 0.291 4.761 4.470 -0.001 0.000 0.275 178 S C -2.271 172.170 174.600 -0.266 0.000 1.130 178 S CA -1.043 57.036 58.200 -0.201 0.000 0.855 178 S CB 2.339 65.368 63.200 -0.284 0.000 1.116 178 S HN -0.017 nan 8.310 nan 0.000 0.472 179 P HA 0.106 nan 4.420 nan 0.000 0.221 179 P C 1.009 178.073 177.300 -0.393 0.000 1.150 179 P CA 1.427 64.024 63.100 -0.839 0.000 0.800 179 P CB -0.372 30.645 31.700 -1.138 0.000 0.787 180 G N -1.267 107.367 108.800 -0.277 0.000 3.575 180 G HA2 0.026 3.985 3.960 -0.001 0.000 0.273 180 G HA3 0.026 3.985 3.960 -0.001 0.000 0.273 180 G C -0.064 174.740 174.900 -0.160 0.000 1.053 180 G CA -0.156 44.830 45.100 -0.190 0.000 0.803 180 G HN 0.280 nan 8.290 nan 0.000 0.528 181 c N 2.387 120.885 118.600 -0.170 0.000 2.517 181 c HA 0.407 4.977 4.570 -0.001 0.000 0.403 181 c C 0.626 174.600 174.090 -0.192 0.000 1.467 181 c CA 0.577 56.816 56.329 -0.151 0.000 1.542 181 c CB -1.145 41.246 42.510 -0.198 0.000 2.482 181 c HN 0.309 nan 8.230 nan 0.000 0.610 182 T N 5.812 120.244 114.554 -0.204 0.000 2.809 182 T HA 0.316 4.665 4.350 -0.001 0.000 0.284 182 T C -0.321 174.130 174.700 -0.415 0.000 0.992 182 T CA -0.233 61.638 62.100 -0.382 0.000 0.957 182 T CB 1.344 69.877 68.868 -0.560 0.000 0.942 182 T HN 0.672 nan 8.240 nan 0.000 0.439 183 S N 2.453 117.963 115.700 -0.316 0.000 2.525 183 S HA 0.439 4.908 4.470 -0.001 0.000 0.278 183 S C -0.911 173.614 174.600 -0.126 0.000 1.234 183 S CA -0.768 57.371 58.200 -0.101 0.000 1.058 183 S CB 0.487 63.735 63.200 0.079 0.000 0.983 183 S HN 0.595 nan 8.310 nan 0.000 0.495 184 W N 1.870 123.283 121.300 0.188 0.000 2.475 184 W HA 0.441 5.101 4.660 -0.000 0.000 0.317 184 W C 0.361 177.043 176.519 0.272 0.000 1.046 184 W CA -0.527 56.932 57.345 0.190 0.000 1.215 184 W CB 0.743 30.243 29.460 0.068 0.000 1.335 184 W HN 0.564 nan 8.180 nan 0.000 0.471 185 E N 5.088 125.570 120.200 0.470 0.000 2.191 185 E HA 0.656 5.005 4.350 -0.001 0.000 0.274 185 E C -0.574 176.181 176.600 0.258 0.000 0.948 185 E CA -0.718 55.868 56.400 0.311 0.000 0.802 185 E CB 1.186 31.061 29.700 0.292 0.000 1.137 185 E HN 0.636 nan 8.360 nan 0.000 0.397 186 M N 0.638 120.338 119.600 0.168 0.000 2.569 186 M HA 0.489 4.968 4.480 -0.001 0.000 0.279 186 M C -1.381 174.949 176.300 0.050 0.000 1.253 186 M CA -0.815 54.556 55.300 0.118 0.000 0.867 186 M CB 2.269 34.957 32.600 0.147 0.000 1.727 186 M HN 0.129 nan 8.290 nan 0.000 0.467 187 T N 2.321 116.897 114.554 0.037 0.000 2.795 187 T HA 0.666 5.015 4.350 -0.001 0.000 0.282 187 T C -0.159 174.543 174.700 0.005 0.000 0.980 187 T CA -0.636 61.472 62.100 0.014 0.000 1.012 187 T CB 1.402 70.281 68.868 0.018 0.000 0.936 187 T HN 0.690 nan 8.240 nan 0.000 0.457 188 V N 0.326 120.233 119.914 -0.011 0.000 3.113 188 V HA 0.777 4.896 4.120 -0.001 0.000 0.316 188 V C -0.850 175.240 176.094 -0.007 0.000 1.125 188 V CA -1.284 61.008 62.300 -0.013 0.000 1.026 188 V CB 1.829 33.631 31.823 -0.036 0.000 1.080 188 V HN 0.490 nan 8.190 nan 0.000 0.444 189 K N 1.459 121.858 120.400 -0.002 0.000 2.130 189 K HA 0.539 4.858 4.320 -0.001 0.000 0.268 189 K C -1.212 175.390 176.600 0.003 0.000 0.983 189 K CA -0.068 56.221 56.287 0.003 0.000 0.893 189 K CB 1.506 34.012 32.500 0.009 0.000 1.066 189 K HN 1.005 nan 8.250 nan 0.000 0.450 190 D N 0.942 121.346 120.400 0.006 0.000 2.454 190 D HA 0.396 5.036 4.640 -0.001 0.000 0.247 190 D C 0.696 177.003 176.300 0.013 0.000 1.129 190 D CA 0.302 54.309 54.000 0.012 0.000 0.877 190 D CB 0.646 41.453 40.800 0.013 0.000 1.082 190 D HN 0.654 nan 8.370 nan 0.000 0.537 191 G N 4.523 113.332 108.800 0.016 0.000 2.622 191 G HA2 -0.393 3.566 3.960 -0.001 0.000 0.307 191 G HA3 -0.393 3.566 3.960 -0.001 0.000 0.307 191 G C 0.805 175.712 174.900 0.013 0.000 1.226 191 G CA 0.760 45.869 45.100 0.015 0.000 0.997 191 G HN 0.597 nan 8.290 nan 0.000 0.551 192 K N 1.285 121.692 120.400 0.011 0.000 2.393 192 K HA 0.287 4.606 4.320 -0.001 0.000 0.193 192 K C 0.752 177.357 176.600 0.008 0.000 1.026 192 K CA 0.554 56.847 56.287 0.010 0.000 1.064 192 K CB 0.468 32.973 32.500 0.009 0.000 0.833 192 K HN 0.605 nan 8.250 nan 0.000 0.521 193 E N 1.774 121.979 120.200 0.008 0.000 2.283 193 E HA 0.101 4.450 4.350 -0.001 0.000 0.271 193 E C -0.838 175.765 176.600 0.005 0.000 1.031 193 E CA -0.743 55.661 56.400 0.006 0.000 0.868 193 E CB 0.917 30.620 29.700 0.005 0.000 1.094 193 E HN 0.029 nan 8.360 nan 0.000 0.401 194 D N 1.887 122.289 120.400 0.004 0.000 2.345 194 D HA 0.215 4.854 4.640 -0.001 0.000 0.247 194 D C -0.235 176.064 176.300 -0.002 0.000 1.108 194 D CA 0.114 54.116 54.000 0.002 0.000 0.894 194 D CB 0.695 41.497 40.800 0.004 0.000 1.203 194 D HN 0.072 nan 8.370 nan 0.000 0.430 195 R N 1.589 122.084 120.500 -0.007 0.000 2.628 195 R HA 0.307 4.646 4.340 -0.001 0.000 0.288 195 R C -0.629 175.657 176.300 -0.025 0.000 0.980 195 R CA -0.784 55.307 56.100 -0.016 0.000 0.891 195 R CB 1.735 32.024 30.300 -0.018 0.000 1.188 195 R HN 0.332 nan 8.270 nan 0.000 0.450 196 E N 2.108 122.291 120.200 -0.029 0.000 2.174 196 E HA 0.318 4.667 4.350 -0.001 0.000 0.282 196 E C -0.297 176.261 176.600 -0.069 0.000 0.992 196 E CA -0.708 55.672 56.400 -0.032 0.000 0.803 196 E CB 2.069 31.757 29.700 -0.019 0.000 1.090 196 E HN 0.166 nan 8.360 nan 0.000 0.396 197 V N 3.616 123.475 119.914 -0.092 0.000 2.483 197 V HA 0.368 4.488 4.120 -0.001 0.000 0.295 197 V C -0.286 175.707 176.094 -0.169 0.000 1.035 197 V CA -0.926 61.253 62.300 -0.202 0.000 0.896 197 V CB 1.635 33.267 31.823 -0.318 0.000 0.986 197 V HN 0.469 nan 8.190 nan 0.000 0.447 198 L N 4.736 125.829 121.223 -0.217 0.000 2.349 198 L HA 0.597 4.937 4.340 -0.001 0.000 0.278 198 L C -0.794 175.964 176.870 -0.186 0.000 0.996 198 L CA -0.022 54.766 54.840 -0.088 0.000 0.825 198 L CB 1.296 43.350 42.059 -0.009 0.000 1.243 198 L HN 0.504 nan 8.230 nan 0.000 0.412 199 F N 6.028 125.984 119.950 0.010 0.000 2.566 199 F HA 0.183 4.708 4.527 -0.002 0.000 0.349 199 F C 0.207 176.085 175.800 0.129 0.000 1.245 199 F CA -0.111 57.887 58.000 -0.003 0.000 1.169 199 F CB -0.290 38.704 39.000 -0.010 0.000 1.470 199 F HN 0.345 nan 8.300 nan 0.000 0.634 200 F N 3.370 123.383 119.950 0.103 0.000 2.529 200 F HA 0.081 4.607 4.527 -0.002 0.000 0.365 200 F C 1.545 177.431 175.800 0.144 0.000 1.102 200 F CA -1.336 56.730 58.000 0.110 0.000 1.271 200 F CB 0.704 39.771 39.000 0.113 0.000 1.120 200 F HN 0.618 nan 8.300 nan 0.000 0.579 201 c N 2.392 120.597 118.600 -0.658 0.000 2.539 201 c HA 0.431 5.001 4.570 -0.001 0.000 0.268 201 c C 0.762 174.586 174.090 -0.443 0.000 1.395 201 c CA 0.254 56.349 56.329 -0.390 0.000 1.757 201 c CB -1.632 40.703 42.510 -0.292 0.000 1.851 201 c HN 1.123 nan 8.230 nan 0.000 0.545 202 S N -2.191 112.978 115.700 -0.884 0.000 2.741 202 S HA 0.261 4.730 4.470 -0.001 0.000 0.849 202 S C -0.082 174.296 174.600 -0.370 0.000 0.824 202 S CA 0.250 58.158 58.200 -0.487 0.000 1.539 202 S CB -1.313 61.459 63.200 -0.713 0.000 1.109 202 S HN 1.680 nan 8.310 nan 0.000 0.218 203 G N 2.600 111.534 108.800 0.224 0.000 4.299 203 G HA2 0.444 4.403 3.960 -0.001 0.000 0.290 203 G HA3 0.444 4.403 3.960 -0.001 0.000 0.290 203 G C 0.239 175.556 174.900 0.695 0.000 1.019 203 G CA 0.678 46.103 45.100 0.541 0.000 0.790 203 G HN 1.406 nan 8.290 nan 0.000 0.452 204 T N -1.799 113.068 114.554 0.521 0.000 2.868 204 T HA 0.375 4.724 4.350 -0.001 0.000 0.292 204 T C 1.458 176.563 174.700 0.675 0.000 1.028 204 T CA -0.317 62.085 62.100 0.504 0.000 1.059 204 T CB 2.146 71.249 68.868 0.391 0.000 0.991 204 T HN -0.131 nan 8.240 nan 0.000 0.531 205 V N 2.202 122.351 119.914 0.391 0.000 2.407 205 V HA 0.118 4.237 4.120 -0.001 0.000 0.245 205 V C 2.381 178.661 176.094 0.310 0.000 1.041 205 V CA 1.673 64.137 62.300 0.273 0.000 1.040 205 V CB -1.846 29.997 31.823 0.034 0.000 0.671 205 V HN 1.385 nan 8.190 nan 0.000 0.455 206 A N 0.226 123.215 122.820 0.281 0.000 5.391 206 A HA -0.353 3.966 4.320 -0.001 0.000 0.315 206 A C 1.222 178.905 177.584 0.166 0.000 1.874 206 A CA 2.121 54.315 52.037 0.261 0.000 0.714 206 A CB -1.593 17.661 19.000 0.423 0.000 1.335 206 A HN 0.394 nan 8.150 nan 0.000 0.382 207 L N 0.975 122.285 121.223 0.146 0.000 2.599 207 L HA 0.082 4.421 4.340 -0.001 0.000 0.230 207 L C 0.539 177.471 176.870 0.104 0.000 1.141 207 L CA -0.106 54.760 54.840 0.043 0.000 0.877 207 L CB -0.689 41.280 42.059 -0.150 0.000 1.009 207 L HN 0.473 nan 8.230 nan 0.000 0.447 208 N N 1.613 120.433 118.700 0.199 0.000 2.508 208 N HA 0.152 4.891 4.740 -0.001 0.000 0.264 208 N C -0.006 175.587 175.510 0.137 0.000 1.216 208 N CA 0.150 53.340 53.050 0.234 0.000 0.943 208 N CB 0.693 39.364 38.487 0.307 0.000 1.113 208 N HN 0.113 nan 8.380 nan 0.000 0.447 209 R N 2.005 122.580 120.500 0.125 0.000 2.265 209 R HA 0.300 4.639 4.340 -0.001 0.000 0.319 209 R C 0.892 177.222 176.300 0.050 0.000 1.006 209 R CA -0.371 55.768 56.100 0.064 0.000 0.880 209 R CB 1.014 31.350 30.300 0.060 0.000 1.077 209 R HN 0.485 nan 8.270 nan 0.000 0.454 210 L N 2.440 123.668 121.223 0.008 0.000 2.408 210 L HA 0.147 4.486 4.340 -0.001 0.000 0.215 210 L C 0.536 177.403 176.870 -0.005 0.000 1.081 210 L CA 0.194 55.035 54.840 0.002 0.000 0.840 210 L CB 0.351 42.364 42.059 -0.077 0.000 1.002 210 L HN 0.394 nan 8.230 nan 0.000 0.468 211 V N -5.046 114.860 119.914 -0.013 0.000 3.206 211 V HA 0.924 5.043 4.120 -0.001 0.000 0.305 211 V C 0.374 176.466 176.094 -0.003 0.000 1.257 211 V CA -0.198 62.097 62.300 -0.009 0.000 1.057 211 V CB 1.022 32.833 31.823 -0.020 0.000 1.075 211 V HN 0.229 nan 8.190 nan 0.000 0.443 212 G N 0.738 109.538 108.800 0.000 0.000 4.951 212 G HA2 -0.177 3.782 3.960 -0.001 0.000 0.295 212 G HA3 -0.177 3.782 3.960 -0.001 0.000 0.295 212 G C 0.038 174.945 174.900 0.011 0.000 1.540 212 G CA 0.460 45.562 45.100 0.004 0.000 1.044 212 G HN 1.164 nan 8.290 nan 0.000 0.731 213 Q N 2.253 122.064 119.800 0.017 0.000 2.644 213 Q HA 0.434 4.774 4.340 -0.001 0.000 0.245 213 Q C -2.631 173.389 176.000 0.035 0.000 1.064 213 Q CA -1.563 54.256 55.803 0.027 0.000 0.860 213 Q CB 1.690 30.446 28.738 0.030 0.000 1.145 213 Q HN 0.389 nan 8.270 nan 0.000 0.515 214 P HA 0.034 nan 4.420 nan 0.000 0.269 214 P C 0.889 178.216 177.300 0.046 0.000 1.209 214 P CA 0.199 63.308 63.100 0.015 0.000 0.776 214 P CB 0.819 32.504 31.700 -0.024 0.000 0.876 215 T N 0.879 115.474 114.554 0.070 0.000 2.737 215 T HA -0.122 4.228 4.350 -0.001 0.000 0.269 215 T C 0.512 175.351 174.700 0.231 0.000 1.040 215 T CA 1.861 64.062 62.100 0.169 0.000 1.142 215 T CB -0.627 68.384 68.868 0.239 0.000 0.861 215 T HN 0.606 nan 8.240 nan 0.000 0.456 216 Y N -1.924 118.435 120.300 0.098 0.000 2.638 216 Y HA 0.713 5.262 4.550 -0.001 0.000 0.335 216 Y C -0.808 175.130 175.900 0.064 0.000 1.155 216 Y CA -2.386 55.757 58.100 0.071 0.000 1.046 216 Y CB 0.789 39.282 38.460 0.054 0.000 1.303 216 Y HN -0.102 nan 8.280 nan 0.000 0.460 217 A N 1.240 124.178 122.820 0.197 0.000 2.488 217 A HA 0.484 4.803 4.320 -0.001 0.000 0.249 217 A C 1.298 178.934 177.584 0.087 0.000 1.083 217 A CA 0.488 52.580 52.037 0.092 0.000 0.768 217 A CB -1.153 17.913 19.000 0.110 0.000 1.017 217 A HN 2.322 nan 8.150 nan 0.000 0.496 218 G N 1.899 110.688 108.800 -0.017 0.000 2.136 218 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.242 218 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.242 218 G C 0.823 175.671 174.900 -0.087 0.000 0.989 218 G CA 0.441 45.541 45.100 -0.001 0.000 0.682 218 G HN 1.147 nan 8.290 nan 0.000 0.522 219 I N -0.128 120.218 120.570 -0.374 0.000 2.208 219 I HA -0.185 3.984 4.170 -0.001 0.000 0.245 219 I C 2.574 178.711 176.117 0.033 0.000 1.097 219 I CA 2.110 63.126 61.300 -0.473 0.000 1.363 219 I CB -0.077 37.504 38.000 -0.698 0.000 1.051 219 I HN 0.179 nan 8.210 nan 0.000 0.413 220 V N 1.039 121.017 119.914 0.108 0.000 2.295 220 V HA -0.293 3.826 4.120 -0.001 0.000 0.246 220 V C 2.101 178.260 176.094 0.109 0.000 1.049 220 V CA 2.225 64.681 62.300 0.260 0.000 1.024 220 V CB -0.795 31.171 31.823 0.240 0.000 0.648 220 V HN 0.455 nan 8.190 nan 0.000 0.447 221 D N -0.207 120.221 120.400 0.047 0.000 2.144 221 D HA -0.147 4.493 4.640 -0.001 0.000 0.200 221 D C 1.886 178.155 176.300 -0.052 0.000 0.978 221 D CA 1.216 55.217 54.000 0.001 0.000 0.833 221 D CB -0.270 40.536 40.800 0.011 0.000 0.961 221 D HN 0.418 nan 8.370 nan 0.000 0.470 222 D N -0.030 120.343 120.400 -0.044 0.000 2.092 222 D HA -0.162 4.477 4.640 -0.001 0.000 0.193 222 D C 2.063 178.210 176.300 -0.255 0.000 0.994 222 D CA 0.848 54.785 54.000 -0.105 0.000 0.828 222 D CB -0.594 40.184 40.800 -0.037 0.000 0.963 222 D HN 0.337 nan 8.370 nan 0.000 0.450 223 Y N 1.169 121.243 120.300 -0.378 0.000 2.114 223 Y HA -0.221 4.328 4.550 -0.001 0.000 0.282 223 Y C 2.568 177.768 175.900 -1.167 0.000 1.165 223 Y CA 1.220 58.812 58.100 -0.848 0.000 1.148 223 Y CB 0.037 37.898 38.460 -0.997 0.000 0.972 223 Y HN -0.110 nan 8.280 nan 0.000 0.504 224 R N -0.001 120.176 120.500 -0.538 0.000 2.096 224 R HA -0.192 4.147 4.340 -0.001 0.000 0.240 224 R C 2.434 178.611 176.300 -0.205 0.000 1.139 224 R CA 1.341 57.262 56.100 -0.300 0.000 0.952 224 R CB -1.522 28.717 30.300 -0.102 0.000 0.854 224 R HN 0.409 nan 8.270 nan 0.000 0.436 225 A N 0.362 123.075 122.820 -0.179 0.000 1.933 225 A HA -0.135 4.184 4.320 -0.001 0.000 0.218 225 A C 2.322 179.837 177.584 -0.115 0.000 1.175 225 A CA 2.048 54.021 52.037 -0.106 0.000 0.628 225 A CB -0.769 18.182 19.000 -0.082 0.000 0.814 225 A HN 0.338 nan 8.150 nan 0.000 0.444 226 T N -0.328 114.092 114.554 -0.224 0.000 2.737 226 T HA -0.069 4.280 4.350 -0.001 0.000 0.265 226 T C 1.512 176.199 174.700 -0.021 0.000 1.038 226 T CA 1.571 63.580 62.100 -0.153 0.000 1.144 226 T CB -0.418 68.311 68.868 -0.231 0.000 0.866 226 T HN 0.412 nan 8.240 nan 0.000 0.434 227 F N 1.947 121.910 119.950 0.023 0.000 2.102 227 F HA 0.049 4.575 4.527 -0.001 0.000 0.298 227 F C 2.697 178.484 175.800 -0.021 0.000 1.105 227 F CA 0.349 58.347 58.000 -0.003 0.000 1.239 227 F CB -1.516 37.462 39.000 -0.037 0.000 0.991 227 F HN 0.139 nan 8.300 nan 0.000 0.474 228 A N -0.037 122.869 122.820 0.144 0.000 1.902 228 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 228 A C 2.325 179.933 177.584 0.039 0.000 1.181 228 A CA 1.952 54.032 52.037 0.072 0.000 0.623 228 A CB -0.839 18.186 19.000 0.042 0.000 0.818 228 A HN 0.377 nan 8.150 nan 0.000 0.443 229 K N -0.257 120.160 120.400 0.028 0.000 2.026 229 K HA -0.104 4.215 4.320 -0.001 0.000 0.208 229 K C 2.150 178.754 176.600 0.006 0.000 1.048 229 K CA 1.344 57.640 56.287 0.014 0.000 0.929 229 K CB -0.382 32.125 32.500 0.012 0.000 0.713 229 K HN 0.338 nan 8.250 nan 0.000 0.439 230 A N 1.549 124.388 122.820 0.031 0.000 1.908 230 A HA -0.187 4.132 4.320 -0.001 0.000 0.218 230 A C 1.895 179.453 177.584 -0.043 0.000 1.181 230 A CA 1.805 53.833 52.037 -0.016 0.000 0.627 230 A CB -0.407 18.564 19.000 -0.047 0.000 0.818 230 A HN 0.356 nan 8.150 nan 0.000 0.445 231 K N -0.559 119.833 120.400 -0.013 0.000 2.283 231 K HA 0.033 4.353 4.320 -0.001 0.000 0.202 231 K C 1.826 178.414 176.600 -0.021 0.000 1.048 231 K CA 0.847 57.123 56.287 -0.019 0.000 0.948 231 K CB -0.177 32.323 32.500 -0.001 0.000 0.742 231 K HN 0.459 nan 8.250 nan 0.000 0.458 232 A N 0.618 123.427 122.820 -0.018 0.000 2.218 232 A HA 0.131 4.450 4.320 -0.001 0.000 0.209 232 A C 0.823 178.387 177.584 -0.033 0.000 1.168 232 A CA 0.025 52.051 52.037 -0.020 0.000 0.804 232 A CB -0.073 18.921 19.000 -0.010 0.000 0.834 232 A HN 0.109 nan 8.150 nan 0.000 0.482 233 M N 0.814 120.381 119.600 -0.054 0.000 2.250 233 M HA 0.224 4.704 4.480 -0.001 0.000 0.344 233 M C -0.375 175.889 176.300 -0.059 0.000 1.150 233 M CA -0.053 55.201 55.300 -0.076 0.000 1.147 233 M CB 0.798 33.323 32.600 -0.125 0.000 1.498 233 M HN -0.105 nan 8.290 nan 0.000 0.461 234 K N 3.897 124.266 120.400 -0.051 0.000 2.257 234 K HA 0.464 4.783 4.320 -0.001 0.000 0.270 234 K C -1.008 175.565 176.600 -0.044 0.000 1.098 234 K CA -0.111 56.153 56.287 -0.038 0.000 0.943 234 K CB 0.312 32.798 32.500 -0.023 0.000 1.316 234 K HN 0.502 nan 8.250 nan 0.000 0.447 235 I N 2.566 123.106 120.570 -0.050 0.000 2.466 235 I HA 0.148 4.317 4.170 -0.001 0.000 0.289 235 I C 0.905 176.992 176.117 -0.050 0.000 1.026 235 I CA -0.433 60.833 61.300 -0.058 0.000 1.078 235 I CB 1.883 39.837 38.000 -0.076 0.000 1.249 235 I HN 0.411 nan 8.210 nan 0.000 0.429 236 D N 3.998 124.369 120.400 -0.048 0.000 2.183 236 D HA 0.022 4.661 4.640 -0.001 0.000 0.205 236 D C 0.375 176.651 176.300 -0.041 0.000 0.962 236 D CA 1.442 55.420 54.000 -0.037 0.000 0.849 236 D CB 1.009 41.792 40.800 -0.029 0.000 0.978 236 D HN 0.165 nan 8.370 nan 0.000 0.488 237 V N 2.447 122.316 119.914 -0.076 0.000 2.380 237 V HA 0.175 4.295 4.120 -0.001 0.000 0.286 237 V C -0.484 175.504 176.094 -0.177 0.000 1.015 237 V CA -0.826 61.415 62.300 -0.098 0.000 0.834 237 V CB 2.077 33.822 31.823 -0.130 0.000 1.009 237 V HN -0.022 nan 8.190 nan 0.000 0.428 238 L N 7.086 128.226 121.223 -0.138 0.000 2.281 238 L HA 0.600 4.939 4.340 -0.001 0.000 0.285 238 L C -0.541 176.101 176.870 -0.380 0.000 1.074 238 L CA 0.705 55.440 54.840 -0.174 0.000 0.817 238 L CB 0.450 42.460 42.059 -0.082 0.000 1.168 238 L HN 0.513 nan 8.230 nan 0.000 0.434 239 L N 4.330 125.254 121.223 -0.499 0.000 2.256 239 L HA 1.008 5.347 4.340 -0.001 0.000 0.261 239 L C 0.283 177.049 176.870 -0.174 0.000 1.022 239 L CA -0.636 53.727 54.840 -0.796 0.000 0.828 239 L CB 2.058 43.505 42.059 -1.019 0.000 1.374 239 L HN 0.741 nan 8.230 nan 0.000 0.436 240 G N -0.756 108.128 108.800 0.139 0.000 2.506 240 G HA2 0.412 4.372 3.960 -0.001 0.000 0.292 240 G HA3 0.412 4.372 3.960 -0.001 0.000 0.292 240 G C -2.820 172.343 174.900 0.437 0.000 1.425 240 G CA -0.417 44.899 45.100 0.361 0.000 0.788 240 G HN 0.298 nan 8.290 nan 0.000 0.490 241 P HA 0.123 nan 4.420 nan 0.000 0.245 241 P C -0.148 177.067 177.300 -0.142 0.000 1.206 241 P CA 0.686 63.761 63.100 -0.041 0.000 0.781 241 P CB 0.168 31.547 31.700 -0.535 0.000 0.994 242 H N -0.480 118.742 119.070 0.253 0.000 2.637 242 H HA 0.221 4.776 4.556 -0.001 0.000 0.363 242 H C -1.777 173.665 175.328 0.191 0.000 1.131 242 H CA -1.862 54.311 56.048 0.208 0.000 1.183 242 H CB 2.301 32.192 29.762 0.214 0.000 1.637 242 H HN -0.185 nan 8.280 nan 0.000 0.531 243 P HA -0.100 nan 4.420 nan 0.000 0.222 243 P C 0.640 177.776 177.300 -0.275 0.000 1.147 243 P CA 0.988 63.988 63.100 -0.167 0.000 0.790 243 P CB 0.508 32.111 31.700 -0.162 0.000 0.780 244 E N -0.373 119.824 120.200 -0.005 0.000 2.338 244 E HA -0.069 4.280 4.350 -0.001 0.000 0.197 244 E C 1.982 178.576 176.600 -0.010 0.000 1.007 244 E CA 0.401 56.805 56.400 0.007 0.000 0.849 244 E CB -0.965 28.802 29.700 0.112 0.000 0.774 244 E HN 0.047 nan 8.360 nan 0.000 0.506 245 V N 0.281 120.215 119.914 0.033 0.000 2.392 245 V HA -0.239 3.880 4.120 -0.001 0.000 0.249 245 V C 1.427 177.345 176.094 -0.293 0.000 1.059 245 V CA 2.047 64.254 62.300 -0.156 0.000 1.051 245 V CB -0.474 31.467 31.823 0.197 0.000 0.658 245 V HN 0.529 nan 8.190 nan 0.000 0.455 246 Y N -1.910 118.308 120.300 -0.138 0.000 2.738 246 Y HA 0.648 5.197 4.550 -0.002 0.000 0.249 246 Y C 1.034 176.926 175.900 -0.013 0.000 1.157 246 Y CA -0.274 57.774 58.100 -0.086 0.000 1.189 246 Y CB -0.202 38.264 38.460 0.009 0.000 1.262 246 Y HN 0.065 nan 8.280 nan 0.000 0.554 247 G N 2.756 111.409 108.800 -0.245 0.000 2.371 247 G HA2 -0.356 3.604 3.960 -0.001 0.000 0.299 247 G HA3 -0.356 3.604 3.960 -0.001 0.000 0.299 247 G C 0.949 175.703 174.900 -0.244 0.000 1.014 247 G CA 0.691 45.675 45.100 -0.193 0.000 1.097 247 G HN 0.524 nan 8.290 nan 0.000 0.512 248 M N -0.701 118.619 119.600 -0.466 0.000 2.082 248 M HA -0.178 4.301 4.480 -0.001 0.000 0.258 248 M C 2.392 178.615 176.300 -0.128 0.000 1.069 248 M CA 2.851 57.993 55.300 -0.262 0.000 1.102 248 M CB -0.418 31.895 32.600 -0.479 0.000 1.336 248 M HN 0.504 nan 8.290 nan 0.000 0.404 249 Q N 0.034 119.722 119.800 -0.188 0.000 2.084 249 Q HA -0.011 4.328 4.340 -0.001 0.000 0.202 249 Q C 2.147 178.117 176.000 -0.051 0.000 0.978 249 Q CA 2.318 58.074 55.803 -0.080 0.000 0.844 249 Q CB -0.611 28.117 28.738 -0.015 0.000 0.898 249 Q HN 0.700 nan 8.270 nan 0.000 0.426 250 A N 0.661 123.429 122.820 -0.087 0.000 1.969 250 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 250 A C 1.826 179.319 177.584 -0.152 0.000 1.169 250 A CA 1.435 53.416 52.037 -0.092 0.000 0.635 250 A CB -0.247 18.703 19.000 -0.083 0.000 0.810 250 A HN 0.210 nan 8.150 nan 0.000 0.445 251 K N -0.827 119.422 120.400 -0.252 0.000 2.025 251 K HA -0.128 4.192 4.320 -0.001 0.000 0.207 251 K C 2.307 178.687 176.600 -0.367 0.000 1.049 251 K CA 1.378 57.378 56.287 -0.477 0.000 0.933 251 K CB -0.143 31.732 32.500 -1.041 0.000 0.714 251 K HN 0.299 nan 8.250 nan 0.000 0.438 252 R N 1.533 121.929 120.500 -0.174 0.000 2.091 252 R HA -0.108 4.231 4.340 -0.001 0.000 0.238 252 R C 1.879 178.107 176.300 -0.119 0.000 1.136 252 R CA 1.916 57.942 56.100 -0.123 0.000 0.959 252 R CB -0.810 29.378 30.300 -0.186 0.000 0.856 252 R HN 0.211 nan 8.270 nan 0.000 0.437 253 A N 0.413 123.182 122.820 -0.086 0.000 2.015 253 A HA -0.066 4.253 4.320 -0.001 0.000 0.219 253 A C 1.532 179.075 177.584 -0.067 0.000 1.163 253 A CA 1.480 53.478 52.037 -0.064 0.000 0.646 253 A CB -0.289 18.684 19.000 -0.044 0.000 0.806 253 A HN 0.357 nan 8.150 nan 0.000 0.448 254 E N -0.469 119.678 120.200 -0.088 0.000 2.489 254 E HA 0.113 4.462 4.350 -0.001 0.000 0.193 254 E C 0.196 176.765 176.600 -0.051 0.000 1.057 254 E CA 0.002 56.359 56.400 -0.073 0.000 0.866 254 E CB -0.179 29.465 29.700 -0.093 0.000 0.916 254 E HN 0.658 nan 8.360 nan 0.000 0.500 255 M N 1.740 121.316 119.600 -0.041 0.000 2.238 255 M HA 0.036 4.516 4.480 -0.001 0.000 0.350 255 M C 0.223 176.527 176.300 0.007 0.000 1.321 255 M CA 0.794 56.098 55.300 0.007 0.000 1.097 255 M CB 0.194 32.819 32.600 0.042 0.000 1.713 255 M HN -0.174 nan 8.290 nan 0.000 0.455 256 K N 1.403 121.816 120.400 0.020 0.000 2.543 256 K HA 0.312 4.631 4.320 -0.001 0.000 0.255 256 K C -1.384 175.233 176.600 0.028 0.000 0.934 256 K CA -1.024 55.274 56.287 0.018 0.000 0.810 256 K CB 1.544 34.047 32.500 0.006 0.000 1.315 256 K HN 0.418 nan 8.250 nan 0.000 0.433 257 D N 1.801 122.219 120.400 0.030 0.000 2.487 257 D HA 0.107 4.746 4.640 -0.001 0.000 0.243 257 D C 0.955 177.270 176.300 0.024 0.000 1.154 257 D CA 2.753 56.772 54.000 0.032 0.000 0.876 257 D CB 0.738 41.557 40.800 0.031 0.000 1.161 257 D HN 0.882 nan 8.370 nan 0.000 0.478 258 G N 2.256 111.071 108.800 0.026 0.000 2.213 258 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.236 258 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.236 258 G C 0.288 175.199 174.900 0.017 0.000 0.991 258 G CA 0.359 45.471 45.100 0.020 0.000 0.629 258 G HN 0.871 nan 8.290 nan 0.000 0.517 259 A N 0.468 123.299 122.820 0.019 0.000 2.294 259 A HA 0.848 5.168 4.320 -0.001 0.000 0.330 259 A C -1.889 175.706 177.584 0.019 0.000 1.133 259 A CA -1.131 50.914 52.037 0.014 0.000 0.836 259 A CB 0.560 19.564 19.000 0.007 0.000 1.190 259 A HN 0.157 nan 8.150 nan 0.000 0.492 260 P HA 0.066 nan 4.420 nan 0.000 0.267 260 P C -0.348 176.970 177.300 0.030 0.000 1.200 260 P CA -0.010 63.102 63.100 0.019 0.000 0.772 260 P CB 0.183 31.889 31.700 0.009 0.000 0.855 261 N N 3.195 121.927 118.700 0.054 0.000 2.427 261 N HA 0.007 4.746 4.740 -0.001 0.000 0.269 261 N C -1.158 174.396 175.510 0.073 0.000 1.235 261 N CA -1.127 51.984 53.050 0.101 0.000 0.934 261 N CB 0.434 39.000 38.487 0.131 0.000 1.121 261 N HN 0.296 nan 8.380 nan 0.000 0.480 262 P HA -0.098 nan 4.420 nan 0.000 0.230 262 P C 0.336 177.509 177.300 -0.212 0.000 1.158 262 P CA 0.911 63.929 63.100 -0.137 0.000 0.769 262 P CB 0.026 31.573 31.700 -0.256 0.000 0.807 263 F N -0.089 119.891 119.950 0.050 0.000 2.699 263 F HA 0.093 4.619 4.527 -0.002 0.000 0.298 263 F C 1.513 177.311 175.800 -0.003 0.000 1.154 263 F CA 0.300 58.329 58.000 0.047 0.000 1.457 263 F CB -0.637 38.401 39.000 0.063 0.000 1.106 263 F HN -0.210 nan 8.300 nan 0.000 0.585 264 I N 1.558 122.195 120.570 0.113 0.000 2.294 264 I HA 0.095 4.264 4.170 -0.001 0.000 0.295 264 I C 0.170 176.297 176.117 0.017 0.000 1.098 264 I CA 0.164 61.493 61.300 0.049 0.000 1.277 264 I CB 0.302 38.324 38.000 0.036 0.000 1.434 264 I HN -0.066 nan 8.210 nan 0.000 0.498 265 K N 8.689 129.094 120.400 0.010 0.000 2.756 265 K HA 0.361 4.680 4.320 -0.001 0.000 0.218 265 K C -2.278 174.318 176.600 -0.008 0.000 1.057 265 K CA -1.352 54.934 56.287 -0.002 0.000 1.056 265 K CB 1.568 34.066 32.500 -0.004 0.000 1.235 265 K HN 0.120 nan 8.250 nan 0.000 0.547 266 P HA -0.018 nan 4.420 nan 0.000 0.226 266 P C 0.861 178.150 177.300 -0.019 0.000 1.153 266 P CA 0.722 63.812 63.100 -0.017 0.000 0.777 266 P CB 0.419 32.111 31.700 -0.015 0.000 0.794 267 G N -0.556 108.236 108.800 -0.013 0.000 2.939 267 G HA2 -0.105 3.855 3.960 -0.001 0.000 0.210 267 G HA3 -0.105 3.855 3.960 -0.001 0.000 0.210 267 G C 1.394 176.290 174.900 -0.007 0.000 1.160 267 G CA -0.034 45.059 45.100 -0.011 0.000 0.770 267 G HN 0.253 nan 8.290 nan 0.000 0.543 268 E N -0.167 120.031 120.200 -0.005 0.000 2.106 268 E HA -0.108 4.242 4.350 -0.001 0.000 0.192 268 E C 2.269 178.880 176.600 0.018 0.000 0.984 268 E CA 0.583 56.989 56.400 0.011 0.000 0.806 268 E CB -0.056 29.649 29.700 0.009 0.000 0.750 268 E HN 0.305 nan 8.360 nan 0.000 0.458 269 L N 0.366 121.576 121.223 -0.022 0.000 2.046 269 L HA -0.143 4.196 4.340 -0.001 0.000 0.208 269 L C 2.170 179.013 176.870 -0.045 0.000 1.077 269 L CA 1.321 56.127 54.840 -0.056 0.000 0.747 269 L CB -0.474 41.517 42.059 -0.113 0.000 0.896 269 L HN 0.028 nan 8.230 nan 0.000 0.432 270 V N -0.618 119.276 119.914 -0.034 0.000 2.295 270 V HA -0.316 3.803 4.120 -0.001 0.000 0.246 270 V C 2.476 178.557 176.094 -0.021 0.000 1.049 270 V CA 2.294 64.575 62.300 -0.031 0.000 1.024 270 V CB -1.035 30.774 31.823 -0.023 0.000 0.648 270 V HN 0.550 nan 8.190 nan 0.000 0.447 271 T N -1.042 113.515 114.554 0.005 0.000 2.746 271 T HA -0.233 4.116 4.350 -0.001 0.000 0.267 271 T C 1.783 176.507 174.700 0.039 0.000 1.039 271 T CA 2.099 64.210 62.100 0.018 0.000 1.142 271 T CB -0.369 68.520 68.868 0.036 0.000 0.866 271 T HN 0.543 nan 8.240 nan 0.000 0.444 272 Y N 1.975 122.234 120.300 -0.068 0.000 2.200 272 Y HA 0.091 4.641 4.550 -0.001 0.000 0.290 272 Y C 2.529 178.369 175.900 -0.101 0.000 1.137 272 Y CA 0.636 58.697 58.100 -0.065 0.000 1.163 272 Y CB -0.805 37.617 38.460 -0.063 0.000 0.988 272 Y HN 0.173 nan 8.280 nan 0.000 0.518 273 A N -0.977 121.733 122.820 -0.182 0.000 1.972 273 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 273 A C 2.219 179.621 177.584 -0.304 0.000 1.169 273 A CA 2.160 54.050 52.037 -0.246 0.000 0.635 273 A CB -1.230 17.705 19.000 -0.107 0.000 0.810 273 A HN 0.494 nan 8.150 nan 0.000 0.446 274 T N 0.063 114.499 114.554 -0.198 0.000 2.708 274 T HA -0.107 4.242 4.350 -0.001 0.000 0.266 274 T C 2.265 176.827 174.700 -0.229 0.000 1.037 274 T CA 1.696 63.687 62.100 -0.182 0.000 1.146 274 T CB -0.321 68.490 68.868 -0.095 0.000 0.865 274 T HN 0.508 nan 8.240 nan 0.000 0.435 275 S N 1.478 117.050 115.700 -0.212 0.000 2.370 275 S HA 0.010 4.479 4.470 -0.001 0.000 0.226 275 S C 2.049 176.477 174.600 -0.286 0.000 1.033 275 S CA 0.897 58.979 58.200 -0.197 0.000 1.011 275 S CB -0.508 62.612 63.200 -0.132 0.000 0.852 275 S HN 0.348 nan 8.310 nan 0.000 0.457 276 L N 0.848 121.798 121.223 -0.455 0.000 2.046 276 L HA -0.097 4.242 4.340 -0.001 0.000 0.208 276 L C 2.739 179.201 176.870 -0.679 0.000 1.077 276 L CA 1.208 55.760 54.840 -0.479 0.000 0.747 276 L CB -0.568 41.211 42.059 -0.467 0.000 0.896 276 L HN 0.334 nan 8.230 nan 0.000 0.432 277 S N -0.315 114.803 115.700 -0.970 0.000 2.368 277 S HA -0.186 4.283 4.470 -0.001 0.000 0.224 277 S C 1.805 176.255 174.600 -0.251 0.000 1.029 277 S CA 1.340 59.002 58.200 -0.896 0.000 0.988 277 S CB -0.050 62.782 63.200 -0.612 0.000 0.838 277 S HN 0.429 nan 8.310 nan 0.000 0.462 278 E N 0.255 120.331 120.200 -0.206 0.000 2.077 278 E HA -0.163 4.186 4.350 -0.001 0.000 0.193 278 E C 1.745 178.309 176.600 -0.061 0.000 0.989 278 E CA 1.398 57.742 56.400 -0.093 0.000 0.800 278 E CB -0.188 29.460 29.700 -0.086 0.000 0.746 278 E HN 0.560 nan 8.360 nan 0.000 0.452 279 D N -0.122 120.231 120.400 -0.079 0.000 2.144 279 D HA -0.162 4.477 4.640 -0.001 0.000 0.200 279 D C 1.592 177.880 176.300 -0.020 0.000 0.978 279 D CA 0.541 54.515 54.000 -0.043 0.000 0.833 279 D CB -0.088 40.694 40.800 -0.030 0.000 0.961 279 D HN 0.069 nan 8.370 nan 0.000 0.470 280 F N 1.245 121.118 119.950 -0.129 0.000 2.091 280 F HA -0.236 4.290 4.527 -0.001 0.000 0.299 280 F C 1.815 177.582 175.800 -0.054 0.000 1.103 280 F CA 1.871 59.824 58.000 -0.078 0.000 1.228 280 F CB -0.271 38.762 39.000 0.056 0.000 0.984 280 F HN -0.078 nan 8.300 nan 0.000 0.477 281 D N -0.006 120.425 120.400 0.052 0.000 2.123 281 D HA -0.158 4.481 4.640 -0.001 0.000 0.196 281 D C 2.380 178.611 176.300 -0.115 0.000 0.992 281 D CA 1.569 55.559 54.000 -0.017 0.000 0.833 281 D CB -0.440 40.388 40.800 0.047 0.000 0.954 281 D HN 0.190 nan 8.370 nan 0.000 0.455 282 K N 0.303 120.646 120.400 -0.096 0.000 2.057 282 K HA -0.084 4.236 4.320 -0.001 0.000 0.207 282 K C 2.238 178.758 176.600 -0.133 0.000 1.049 282 K CA 0.849 57.081 56.287 -0.092 0.000 0.931 282 K CB -0.413 32.050 32.500 -0.062 0.000 0.714 282 K HN 0.284 nan 8.250 nan 0.000 0.440 283 Q N 0.037 119.722 119.800 -0.191 0.000 2.079 283 Q HA 0.027 4.366 4.340 -0.001 0.000 0.200 283 Q C 2.230 178.065 176.000 -0.275 0.000 0.974 283 Q CA 1.082 56.756 55.803 -0.215 0.000 0.840 283 Q CB -0.707 27.890 28.738 -0.234 0.000 0.898 283 Q HN 0.291 nan 8.270 nan 0.000 0.430 284 L N 0.861 121.827 121.223 -0.429 0.000 2.042 284 L HA -0.103 4.236 4.340 -0.001 0.000 0.210 284 L C 2.113 178.870 176.870 -0.189 0.000 1.076 284 L CA 2.111 56.728 54.840 -0.370 0.000 0.749 284 L CB -0.901 40.874 42.059 -0.474 0.000 0.893 284 L HN 0.149 nan 8.230 nan 0.000 0.432 285 A N -0.698 122.033 122.820 -0.149 0.000 1.933 285 A HA -0.265 4.054 4.320 -0.001 0.000 0.218 285 A C 2.465 180.003 177.584 -0.077 0.000 1.175 285 A CA 2.002 53.987 52.037 -0.088 0.000 0.628 285 A CB -0.607 18.353 19.000 -0.066 0.000 0.814 285 A HN 0.527 nan 8.150 nan 0.000 0.444 286 K N -0.496 119.852 120.400 -0.088 0.000 2.025 286 K HA -0.161 4.158 4.320 -0.001 0.000 0.207 286 K C 2.196 178.758 176.600 -0.063 0.000 1.049 286 K CA 1.496 57.743 56.287 -0.066 0.000 0.933 286 K CB -0.239 32.221 32.500 -0.066 0.000 0.714 286 K HN 0.608 nan 8.250 nan 0.000 0.438 287 Q N -0.237 119.514 119.800 -0.081 0.000 2.124 287 Q HA -0.113 4.226 4.340 -0.001 0.000 0.202 287 Q C 1.989 177.958 176.000 -0.053 0.000 0.977 287 Q CA 1.883 57.646 55.803 -0.066 0.000 0.850 287 Q CB -0.026 28.663 28.738 -0.082 0.000 0.901 287 Q HN 0.374 nan 8.270 nan 0.000 0.429 288 T N 0.943 115.462 114.554 -0.059 0.000 2.737 288 T HA -0.128 4.221 4.350 -0.001 0.000 0.265 288 T C 1.944 176.625 174.700 -0.031 0.000 1.038 288 T CA 1.221 63.297 62.100 -0.041 0.000 1.144 288 T CB -0.268 68.575 68.868 -0.042 0.000 0.866 288 T HN 0.392 nan 8.240 nan 0.000 0.434 289 A N 1.485 124.285 122.820 -0.034 0.000 1.933 289 A HA 0.134 4.454 4.320 -0.001 0.000 0.218 289 A C 2.568 180.139 177.584 -0.022 0.000 1.175 289 A CA 1.767 53.789 52.037 -0.026 0.000 0.628 289 A CB -1.001 17.983 19.000 -0.027 0.000 0.814 289 A HN 0.508 nan 8.150 nan 0.000 0.444 290 A N -0.422 122.383 122.820 -0.025 0.000 2.121 290 A HA 0.082 4.401 4.320 -0.001 0.000 0.218 290 A C 1.975 179.550 177.584 -0.016 0.000 1.154 290 A CA 1.093 53.117 52.037 -0.021 0.000 0.679 290 A CB -0.565 18.421 19.000 -0.023 0.000 0.795 290 A HN 0.499 nan 8.150 nan 0.000 0.458 291 L N -0.422 120.791 121.223 -0.016 0.000 2.191 291 L HA -0.084 4.255 4.340 -0.001 0.000 0.212 291 L C 0.852 177.717 176.870 -0.009 0.000 1.103 291 L CA 0.550 55.383 54.840 -0.012 0.000 0.769 291 L CB -0.372 41.680 42.059 -0.011 0.000 0.908 291 L HN 0.370 nan 8.230 nan 0.000 0.438 292 E N 2.199 122.392 120.200 -0.010 0.000 2.029 292 E HA 0.129 4.478 4.350 -0.001 0.000 0.276 292 E C 0.204 176.799 176.600 -0.008 0.000 1.163 292 E CA -0.073 56.322 56.400 -0.008 0.000 0.909 292 E CB 0.524 30.218 29.700 -0.010 0.000 1.046 292 E HN 0.168 nan 8.360 nan 0.000 0.406 293 K N 1.854 122.250 120.400 -0.006 0.000 2.174 293 K HA 0.513 4.832 4.320 -0.001 0.000 0.275 293 K C 0.107 176.703 176.600 -0.006 0.000 1.015 293 K CA -0.254 56.030 56.287 -0.006 0.000 0.933 293 K CB 0.834 33.331 32.500 -0.005 0.000 1.025 293 K HN 0.484 nan 8.250 nan 0.000 0.463 294 K N 0.000 120.396 120.400 -0.006 0.000 2.780 294 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 294 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 294 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 294 K HN 0.000 nan 8.250 nan 0.000 0.543