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 1zli_1_A DATA FIRST_RESID 5 DATA SEQUENCE TGHSYEKYNN WETIEAWTQQ VATENPALIS RSVIGTTFEG RAIYLLKVGK DATA SEQUENCE AGQNKPAIFM DcGFHAREWI SPAFcQWFVR EAVRTYGREI QVTELLNKLD DATA SEQUENCE FYVLPVLNID GYIYTWTKSR FWRKTRSTHT GSScIGTDPN RNFDAGWcEI DATA SEQUENCE GASRNPcDET YcGPAAESEK ETKALADFIR NKLSIKAYLT IHSYSQMMIY DATA SEQUENCE PYSYAYKLGE NNAELNALAK ATVKELASLH GTKYTYGPGA TTIYPAAGGS DATA SEQUENCE DDWAYDQGIR YSFTFELRDT GRYGFLLPES QIRATCEETF LAIKYVASYV DATA SEQUENCE LEHLYXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX 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-0.007 0.000 2.795 6 G HA2 -0.066 3.895 3.960 0.001 0.000 0.664 6 G HA3 -0.066 3.895 3.960 0.001 0.000 0.664 6 G C -0.713 174.184 174.900 -0.005 0.000 1.381 6 G CA -0.323 44.778 45.100 0.002 0.000 0.853 6 G HN 1.085 nan 8.290 nan 0.000 0.545 7 H N 0.185 119.201 119.070 -0.091 0.000 2.652 7 H HA 0.596 5.153 4.556 0.001 0.000 0.349 7 H C 0.033 175.262 175.328 -0.165 0.000 1.099 7 H CA 0.946 56.896 56.048 -0.164 0.000 1.417 7 H CB 1.245 30.897 29.762 -0.184 0.000 1.457 7 H HN 0.886 nan 8.280 nan 0.000 0.568 8 S N 3.717 118.960 115.700 -0.761 0.000 2.540 8 S HA 0.199 4.670 4.470 0.001 0.000 0.275 8 S C -0.323 173.847 174.600 -0.716 0.000 1.123 8 S CA -0.690 57.208 58.200 -0.502 0.000 0.907 8 S CB 0.761 63.841 63.200 -0.201 0.000 1.081 8 S HN 0.597 nan 8.310 nan 0.000 0.476 9 Y N 1.925 122.074 120.300 -0.252 0.000 2.544 9 Y HA 0.259 4.810 4.550 0.001 0.000 0.286 9 Y C 1.634 177.588 175.900 0.091 0.000 1.141 9 Y CA 0.489 58.544 58.100 -0.077 0.000 1.299 9 Y CB 0.321 38.752 38.460 -0.048 0.000 1.030 9 Y HN 0.698 nan 8.280 nan 0.000 0.543 10 E N 0.493 120.767 120.200 0.124 0.000 2.651 10 E HA 0.111 4.462 4.350 0.001 0.000 0.208 10 E C -0.037 176.502 176.600 -0.100 0.000 0.997 10 E CA -0.142 56.297 56.400 0.065 0.000 1.020 10 E CB 0.359 30.125 29.700 0.110 0.000 1.052 10 E HN 0.295 nan 8.360 nan 0.000 0.465 11 K N -0.214 120.087 120.400 -0.165 0.000 2.482 11 K HA 0.322 4.642 4.320 0.001 0.000 0.257 11 K C -1.276 175.198 176.600 -0.210 0.000 0.969 11 K CA -0.803 55.359 56.287 -0.208 0.000 0.842 11 K CB 1.144 33.589 32.500 -0.090 0.000 1.359 11 K HN -0.233 nan 8.250 nan 0.000 0.441 12 Y N 1.034 121.416 120.300 0.137 0.000 2.377 12 Y HA 0.208 4.759 4.550 0.001 0.000 0.330 12 Y C 0.191 176.252 175.900 0.268 0.000 1.108 12 Y CA -0.373 57.855 58.100 0.213 0.000 1.308 12 Y CB 0.635 39.265 38.460 0.284 0.000 1.216 12 Y HN 0.444 nan 8.280 nan 0.000 0.518 13 N N 3.261 122.122 118.700 0.269 0.000 2.399 13 N HA 0.119 4.859 4.740 0.001 0.000 0.295 13 N C -0.673 174.615 175.510 -0.371 0.000 1.048 13 N CA -0.732 52.297 53.050 -0.035 0.000 0.886 13 N CB 1.290 39.690 38.487 -0.145 0.000 1.185 13 N HN 0.683 nan 8.380 nan 0.000 0.487 14 N N 0.869 118.970 118.700 -0.998 0.000 2.371 14 N HA -0.087 4.654 4.740 0.001 0.000 0.243 14 N C 1.178 176.438 175.510 -0.417 0.000 1.287 14 N CA -0.408 51.809 53.050 -1.390 0.000 0.911 14 N CB 1.013 38.733 38.487 -1.279 0.000 1.142 14 N HN 0.680 nan 8.380 nan 0.000 0.451 15 W N 1.248 122.337 121.300 -0.352 0.000 2.338 15 W HA -0.248 4.412 4.660 0.001 0.000 0.304 15 W C 1.374 177.848 176.519 -0.074 0.000 1.212 15 W CA 1.868 59.166 57.345 -0.079 0.000 1.264 15 W CB 0.044 29.528 29.460 0.041 0.000 1.142 15 W HN 0.830 nan 8.180 nan 0.000 0.512 16 E N -0.381 119.650 120.200 -0.281 0.000 2.118 16 E HA -0.229 4.121 4.350 0.001 0.000 0.195 16 E C 1.968 178.358 176.600 -0.349 0.000 0.992 16 E CA 2.306 58.507 56.400 -0.333 0.000 0.804 16 E CB -0.248 29.364 29.700 -0.148 0.000 0.741 16 E HN 0.104 nan 8.360 nan 0.000 0.458 17 T N 0.797 115.183 114.554 -0.280 0.000 2.812 17 T HA -0.055 4.296 4.350 0.001 0.000 0.264 17 T C 1.874 176.466 174.700 -0.181 0.000 1.042 17 T CA 1.082 63.070 62.100 -0.187 0.000 1.140 17 T CB -0.112 68.674 68.868 -0.137 0.000 0.870 17 T HN 0.178 nan 8.240 nan 0.000 0.445 18 I N 1.117 121.522 120.570 -0.276 0.000 2.179 18 I HA -0.168 4.003 4.170 0.001 0.000 0.242 18 I C 2.743 178.628 176.117 -0.387 0.000 1.088 18 I CA 1.405 62.559 61.300 -0.244 0.000 1.357 18 I CB -0.379 37.503 38.000 -0.197 0.000 1.051 18 I HN 0.346 nan 8.210 nan 0.000 0.409 19 E N 1.615 121.276 120.200 -0.898 0.000 2.038 19 E HA -0.286 4.065 4.350 0.001 0.000 0.195 19 E C 2.282 178.569 176.600 -0.522 0.000 1.000 19 E CA 1.615 57.496 56.400 -0.864 0.000 0.803 19 E CB -0.107 29.031 29.700 -0.936 0.000 0.750 19 E HN 0.458 nan 8.360 nan 0.000 0.448 20 A N 0.760 123.358 122.820 -0.371 0.000 1.908 20 A HA -0.218 4.102 4.320 0.001 0.000 0.218 20 A C 1.937 179.384 177.584 -0.229 0.000 1.181 20 A CA 1.631 53.515 52.037 -0.255 0.000 0.627 20 A CB -1.377 17.517 19.000 -0.176 0.000 0.818 20 A HN 0.748 nan 8.150 nan 0.000 0.445 21 W N 1.832 122.898 121.300 -0.390 0.000 2.358 21 W HA -0.243 4.417 4.660 0.001 0.000 0.303 21 W C 2.485 178.788 176.519 -0.361 0.000 1.208 21 W CA 3.094 60.178 57.345 -0.435 0.000 1.274 21 W CB -0.542 28.540 29.460 -0.630 0.000 1.138 21 W HN 0.433 nan 8.180 nan 0.000 0.515 22 T N -1.188 113.116 114.554 -0.417 0.000 2.788 22 T HA -0.329 4.021 4.350 0.001 0.000 0.268 22 T C 1.642 175.998 174.700 -0.574 0.000 1.044 22 T CA 1.747 63.476 62.100 -0.617 0.000 1.139 22 T CB -0.723 67.912 68.868 -0.389 0.000 0.867 22 T HN 0.317 nan 8.240 nan 0.000 0.454 23 Q N 1.407 120.923 119.800 -0.473 0.000 2.046 23 Q HA -0.063 4.278 4.340 0.001 0.000 0.200 23 Q C 2.462 178.258 176.000 -0.341 0.000 0.975 23 Q CA 1.957 57.548 55.803 -0.355 0.000 0.836 23 Q CB -0.632 27.936 28.738 -0.284 0.000 0.896 23 Q HN 0.775 nan 8.270 nan 0.000 0.428 24 Q N -0.796 118.782 119.800 -0.370 0.000 2.112 24 Q HA -0.168 4.173 4.340 0.001 0.000 0.206 24 Q C 1.963 177.741 176.000 -0.371 0.000 0.987 24 Q CA 1.934 57.543 55.803 -0.324 0.000 0.858 24 Q CB -0.217 28.342 28.738 -0.299 0.000 0.905 24 Q HN 0.368 nan 8.270 nan 0.000 0.420 25 V N 0.296 119.860 119.914 -0.583 0.000 2.548 25 V HA -0.171 3.950 4.120 0.001 0.000 0.249 25 V C 2.133 178.005 176.094 -0.372 0.000 1.055 25 V CA 1.597 63.564 62.300 -0.554 0.000 1.065 25 V CB -0.433 30.802 31.823 -0.981 0.000 0.681 25 V HN 0.550 nan 8.190 nan 0.000 0.462 26 A N -0.937 121.671 122.820 -0.353 0.000 1.873 26 A HA -0.197 4.123 4.320 0.001 0.000 0.215 26 A C 2.353 179.831 177.584 -0.177 0.000 1.186 26 A CA 2.463 54.362 52.037 -0.231 0.000 0.616 26 A CB -0.975 17.905 19.000 -0.201 0.000 0.823 26 A HN 0.491 nan 8.150 nan 0.000 0.442 27 T N -0.011 114.434 114.554 -0.181 0.000 2.821 27 T HA -0.111 4.240 4.350 0.001 0.000 0.267 27 T C 1.674 176.299 174.700 -0.124 0.000 1.046 27 T CA 1.664 63.682 62.100 -0.136 0.000 1.139 27 T CB -0.218 68.571 68.868 -0.131 0.000 0.871 27 T HN 0.649 nan 8.240 nan 0.000 0.454 28 E N 0.875 120.988 120.200 -0.146 0.000 2.285 28 E HA 0.017 4.368 4.350 0.001 0.000 0.194 28 E C 0.190 176.723 176.600 -0.111 0.000 0.997 28 E CA 0.539 56.867 56.400 -0.120 0.000 0.845 28 E CB 0.076 29.700 29.700 -0.128 0.000 0.782 28 E HN 0.473 nan 8.360 nan 0.000 0.491 29 N N 0.428 119.050 118.700 -0.129 0.000 2.679 29 N HA 0.067 4.808 4.740 0.001 0.000 0.302 29 N C -2.205 173.235 175.510 -0.116 0.000 1.941 29 N CA -0.795 52.182 53.050 -0.122 0.000 0.875 29 N CB 1.230 39.630 38.487 -0.144 0.000 1.278 29 N HN -0.010 nan 8.380 nan 0.000 0.490 30 P HA -0.167 nan 4.420 nan 0.000 0.218 30 P C 1.018 178.271 177.300 -0.077 0.000 1.149 30 P CA 0.980 64.032 63.100 -0.080 0.000 0.817 30 P CB 0.363 32.025 31.700 -0.062 0.000 0.785 31 A N -1.407 121.362 122.820 -0.085 0.000 2.119 31 A HA 0.004 4.325 4.320 0.001 0.000 0.216 31 A C 1.931 179.430 177.584 -0.142 0.000 1.152 31 A CA 1.019 53.000 52.037 -0.092 0.000 0.708 31 A CB -0.745 18.209 19.000 -0.078 0.000 0.805 31 A HN 0.115 nan 8.150 nan 0.000 0.460 32 L N -1.640 119.484 121.223 -0.165 0.000 2.803 32 L HA 0.492 4.833 4.340 0.001 0.000 0.246 32 L C -0.039 176.750 176.870 -0.135 0.000 1.100 32 L CA 0.761 55.476 54.840 -0.208 0.000 0.919 32 L CB 0.356 42.240 42.059 -0.292 0.000 1.285 32 L HN 0.224 nan 8.230 nan 0.000 0.522 33 I N -0.535 119.965 120.570 -0.116 0.000 2.499 33 I HA 0.371 4.541 4.170 0.001 0.000 0.288 33 I C -0.429 175.641 176.117 -0.079 0.000 1.048 33 I CA -0.353 60.889 61.300 -0.098 0.000 1.062 33 I CB 2.093 40.007 38.000 -0.143 0.000 1.238 33 I HN -0.008 nan 8.210 nan 0.000 0.426 34 S N 6.182 121.859 115.700 -0.038 0.000 2.599 34 S HA 0.708 5.178 4.470 0.001 0.000 0.294 34 S C -0.785 173.819 174.600 0.008 0.000 1.094 34 S CA -0.927 57.264 58.200 -0.016 0.000 0.931 34 S CB 2.834 66.047 63.200 0.021 0.000 1.093 34 S HN 0.672 nan 8.310 nan 0.000 0.488 35 R N 0.717 121.223 120.500 0.009 0.000 2.670 35 R HA 0.681 5.022 4.340 0.001 0.000 0.289 35 R C -1.230 175.133 176.300 0.105 0.000 0.965 35 R CA -0.316 55.808 56.100 0.040 0.000 0.899 35 R CB 1.996 32.273 30.300 -0.039 0.000 1.173 35 R HN 0.755 nan 8.270 nan 0.000 0.456 36 S N 1.865 117.659 115.700 0.157 0.000 2.599 36 S HA 0.550 5.020 4.470 0.001 0.000 0.294 36 S C -1.319 173.394 174.600 0.187 0.000 1.094 36 S CA -0.553 57.746 58.200 0.164 0.000 0.931 36 S CB 1.790 65.087 63.200 0.163 0.000 1.093 36 S HN 0.316 nan 8.310 nan 0.000 0.488 37 V N 4.889 124.879 119.914 0.127 0.000 2.370 37 V HA 0.367 4.488 4.120 0.001 0.000 0.283 37 V C 0.868 176.981 176.094 0.030 0.000 1.023 37 V CA -0.404 61.911 62.300 0.025 0.000 0.857 37 V CB 1.028 32.834 31.823 -0.028 0.000 0.985 37 V HN 0.848 nan 8.190 nan 0.000 0.443 38 I N 1.879 122.450 120.570 0.001 0.000 3.860 38 I HA 0.734 4.905 4.170 0.001 0.000 0.319 38 I C 0.793 176.930 176.117 0.033 0.000 1.279 38 I CA 0.591 61.918 61.300 0.046 0.000 1.220 38 I CB 0.211 38.209 38.000 -0.003 0.000 1.027 38 I HN 0.679 nan 8.210 nan 0.000 0.428 39 G N 0.016 108.804 108.800 -0.020 0.000 2.367 39 G HA2 0.325 4.285 3.960 0.001 0.000 0.272 39 G HA3 0.325 4.285 3.960 0.001 0.000 0.272 39 G C -1.236 173.622 174.900 -0.069 0.000 1.271 39 G CA -0.177 44.906 45.100 -0.029 0.000 0.893 39 G HN 0.013 nan 8.290 nan 0.000 0.485 40 T N 0.291 114.809 114.554 -0.060 0.000 2.933 40 T HA 0.688 5.039 4.350 0.001 0.000 0.305 40 T C 0.507 175.174 174.700 -0.056 0.000 1.092 40 T CA 0.383 62.441 62.100 -0.069 0.000 1.008 40 T CB 1.355 70.188 68.868 -0.058 0.000 1.102 40 T HN 1.268 nan 8.240 nan 0.000 0.469 41 T N 0.704 115.223 114.554 -0.058 0.000 2.754 41 T HA 0.327 4.677 4.350 0.001 0.000 0.286 41 T C 1.304 176.017 174.700 0.021 0.000 0.997 41 T CA -0.506 61.581 62.100 -0.020 0.000 0.982 41 T CB 0.179 69.026 68.868 -0.035 0.000 1.027 41 T HN 0.433 nan 8.240 nan 0.000 0.529 42 F N 1.159 121.076 119.950 -0.055 0.000 2.120 42 F HA -0.079 4.448 4.527 0.001 0.000 0.300 42 F C 2.270 178.044 175.800 -0.044 0.000 1.095 42 F CA 1.835 59.807 58.000 -0.047 0.000 1.249 42 F CB -0.402 38.565 39.000 -0.055 0.000 0.995 42 F HN 0.743 nan 8.300 nan 0.000 0.480 43 E N -0.663 119.527 120.200 -0.016 0.000 2.502 43 E HA 0.164 4.514 4.350 0.001 0.000 0.194 43 E C 1.347 177.887 176.600 -0.100 0.000 1.062 43 E CA 0.462 56.812 56.400 -0.084 0.000 0.867 43 E CB -0.197 29.525 29.700 0.037 0.000 0.888 43 E HN 0.580 nan 8.360 nan 0.000 0.510 44 G N 2.029 110.769 108.800 -0.101 0.000 2.134 44 G HA2 -0.275 3.686 3.960 0.001 0.000 0.209 44 G HA3 -0.275 3.686 3.960 0.001 0.000 0.209 44 G C -0.039 174.837 174.900 -0.040 0.000 0.993 44 G CA -0.414 44.637 45.100 -0.082 0.000 0.669 44 G HN 0.129 nan 8.290 nan 0.000 0.519 45 R N 0.408 120.888 120.500 -0.033 0.000 2.357 45 R HA 0.650 4.991 4.340 0.001 0.000 0.296 45 R C 0.755 177.024 176.300 -0.052 0.000 1.052 45 R CA 0.086 56.185 56.100 -0.003 0.000 0.988 45 R CB 1.205 31.501 30.300 -0.007 0.000 1.025 45 R HN 0.521 nan 8.270 nan 0.000 0.469 46 A N 4.299 127.085 122.820 -0.057 0.000 2.520 46 A HA 0.168 4.488 4.320 0.001 0.000 0.245 46 A C 0.190 177.549 177.584 -0.375 0.000 1.072 46 A CA -0.098 51.788 52.037 -0.251 0.000 0.761 46 A CB -0.070 18.708 19.000 -0.369 0.000 1.004 46 A HN 0.691 nan 8.150 nan 0.000 0.499 47 I N 3.084 123.455 120.570 -0.333 0.000 2.312 47 I HA 0.261 4.431 4.170 0.001 0.000 0.290 47 I C -0.858 175.119 176.117 -0.235 0.000 1.008 47 I CA -0.264 60.907 61.300 -0.214 0.000 1.226 47 I CB 0.573 38.506 38.000 -0.113 0.000 1.371 47 I HN 0.593 nan 8.210 nan 0.000 0.468 48 Y N 6.266 126.679 120.300 0.189 0.000 2.376 48 Y HA 0.595 5.146 4.550 0.001 0.000 0.325 48 Y C -0.209 175.746 175.900 0.092 0.000 1.199 48 Y CA -0.822 57.363 58.100 0.142 0.000 1.206 48 Y CB 1.240 39.802 38.460 0.169 0.000 1.229 48 Y HN 0.379 nan 8.280 nan 0.000 0.480 49 L N 3.234 124.581 121.223 0.206 0.000 2.410 49 L HA 0.591 4.932 4.340 0.001 0.000 0.270 49 L C -1.645 175.299 176.870 0.124 0.000 0.983 49 L CA -0.568 54.324 54.840 0.086 0.000 0.822 49 L CB 1.496 43.496 42.059 -0.099 0.000 1.285 49 L HN 0.559 nan 8.230 nan 0.000 0.409 50 L N 4.359 125.652 121.223 0.118 0.000 2.295 50 L HA 0.536 4.876 4.340 0.001 0.000 0.285 50 L C -0.190 176.772 176.870 0.153 0.000 1.035 50 L CA -0.568 54.332 54.840 0.100 0.000 0.806 50 L CB 1.507 43.600 42.059 0.056 0.000 1.214 50 L HN 0.554 nan 8.230 nan 0.000 0.426 51 K N 3.056 123.536 120.400 0.134 0.000 2.281 51 K HA 0.504 4.825 4.320 0.001 0.000 0.272 51 K C -1.381 175.229 176.600 0.017 0.000 1.048 51 K CA -0.504 55.824 56.287 0.068 0.000 0.898 51 K CB 1.288 33.853 32.500 0.108 0.000 1.128 51 K HN 0.356 nan 8.250 nan 0.000 0.460 52 V N 3.243 123.186 119.914 0.049 0.000 2.357 52 V HA 0.759 4.879 4.120 0.001 0.000 0.284 52 V C 0.255 176.405 176.094 0.092 0.000 1.018 52 V CA -0.414 61.933 62.300 0.078 0.000 0.841 52 V CB 1.003 32.929 31.823 0.171 0.000 0.991 52 V HN 1.007 nan 8.190 nan 0.000 0.437 53 G N 3.692 112.488 108.800 -0.007 0.000 2.358 53 G HA2 0.369 4.330 3.960 0.001 0.000 0.303 53 G HA3 0.369 4.330 3.960 0.001 0.000 0.303 53 G C -1.672 173.172 174.900 -0.093 0.000 1.537 53 G CA -1.043 44.042 45.100 -0.024 0.000 0.928 53 G HN 0.664 nan 8.290 nan 0.000 0.656 54 K N 0.831 121.174 120.400 -0.096 0.000 2.205 54 K HA 0.736 5.057 4.320 0.001 0.000 0.279 54 K C 0.841 177.422 176.600 -0.031 0.000 1.027 54 K CA 0.412 56.647 56.287 -0.087 0.000 0.932 54 K CB 1.087 33.556 32.500 -0.051 0.000 1.032 54 K HN 1.452 nan 8.250 nan 0.000 0.466 55 A N 2.764 125.568 122.820 -0.026 0.000 2.603 55 A HA 0.402 4.722 4.320 0.001 0.000 0.235 55 A C 0.523 178.109 177.584 0.003 0.000 1.035 55 A CA 1.100 53.133 52.037 -0.007 0.000 0.755 55 A CB -0.648 18.350 19.000 -0.004 0.000 0.954 55 A HN 0.862 nan 8.150 nan 0.000 0.511 56 G N 0.886 109.689 108.800 0.006 0.000 2.523 56 G HA2 0.532 4.493 3.960 0.001 0.000 0.291 56 G HA3 0.532 4.493 3.960 0.001 0.000 0.291 56 G C -1.020 173.885 174.900 0.009 0.000 1.450 56 G CA -0.272 44.833 45.100 0.009 0.000 0.790 56 G HN 1.245 nan 8.290 nan 0.000 0.496 57 Q N 0.135 119.940 119.800 0.008 0.000 2.267 57 Q HA 0.389 4.729 4.340 0.001 0.000 0.255 57 Q C 0.017 176.021 176.000 0.005 0.000 0.923 57 Q CA -0.458 55.350 55.803 0.008 0.000 0.925 57 Q CB 0.739 29.481 28.738 0.006 0.000 1.195 57 Q HN 0.540 nan 8.270 nan 0.000 0.417 58 N N 1.982 120.688 118.700 0.009 0.000 2.727 58 N HA -0.165 4.575 4.740 0.001 0.000 0.249 58 N C -1.163 174.348 175.510 0.000 0.000 1.048 58 N CA 1.006 54.059 53.050 0.006 0.000 0.714 58 N CB -0.702 37.785 38.487 -0.000 0.000 0.959 58 N HN 0.692 nan 8.380 nan 0.000 0.544 59 K N 1.269 121.671 120.400 0.004 0.000 2.368 59 K HA 0.171 4.491 4.320 0.001 0.000 0.282 59 K C -1.734 174.860 176.600 -0.010 0.000 1.035 59 K CA -0.857 55.423 56.287 -0.010 0.000 0.973 59 K CB 0.535 33.024 32.500 -0.018 0.000 0.957 59 K HN 0.096 nan 8.250 nan 0.000 0.474 60 P HA 0.107 nan 4.420 nan 0.000 0.272 60 P C -1.270 176.006 177.300 -0.039 0.000 1.240 60 P CA -0.402 62.676 63.100 -0.037 0.000 0.791 60 P CB 1.018 32.679 31.700 -0.066 0.000 0.978 61 A N 1.561 124.387 122.820 0.011 0.000 2.498 61 A HA 0.741 5.061 4.320 0.001 0.000 0.298 61 A C -0.906 176.732 177.584 0.090 0.000 1.075 61 A CA -0.785 51.271 52.037 0.031 0.000 0.714 61 A CB 1.163 20.311 19.000 0.248 0.000 1.299 61 A HN 0.444 nan 8.150 nan 0.000 0.407 62 I N 1.243 121.828 120.570 0.025 0.000 2.406 62 I HA 0.355 4.525 4.170 0.001 0.000 0.290 62 I C -1.257 175.086 176.117 0.377 0.000 0.999 62 I CA -0.339 61.061 61.300 0.167 0.000 1.124 62 I CB 1.705 39.691 38.000 -0.023 0.000 1.289 62 I HN 0.665 nan 8.210 nan 0.000 0.441 63 F N 8.145 128.323 119.950 0.380 0.000 2.404 63 F HA 0.596 5.124 4.527 0.001 0.000 0.354 63 F C -0.364 175.612 175.800 0.292 0.000 1.122 63 F CA -0.526 57.746 58.000 0.453 0.000 1.080 63 F CB 1.212 40.551 39.000 0.564 0.000 1.131 63 F HN 0.366 nan 8.300 nan 0.000 0.471 64 M N 6.824 126.396 119.600 -0.047 0.000 2.326 64 M HA 0.361 4.842 4.480 0.001 0.000 0.306 64 M C -2.001 174.237 176.300 -0.104 0.000 1.054 64 M CA -0.501 54.787 55.300 -0.020 0.000 0.922 64 M CB 1.479 34.045 32.600 -0.058 0.000 1.632 64 M HN 0.711 nan 8.290 nan 0.000 0.436 65 D N 3.319 123.791 120.400 0.120 0.000 2.433 65 D HA 0.697 5.337 4.640 0.001 0.000 0.236 65 D C -1.359 175.082 176.300 0.236 0.000 1.026 65 D CA -0.490 53.647 54.000 0.229 0.000 0.884 65 D CB 1.824 42.950 40.800 0.543 0.000 1.384 65 D HN 0.623 nan 8.370 nan 0.000 0.477 66 c N -0.332 118.406 118.600 0.230 0.000 2.913 66 c HA 0.904 5.475 4.570 0.001 0.000 0.322 66 c C 1.141 175.353 174.090 0.203 0.000 1.292 66 c CA 0.024 56.484 56.329 0.218 0.000 1.649 66 c CB 0.888 43.525 42.510 0.212 0.000 2.139 66 c HN 1.137 nan 8.230 nan 0.000 0.475 67 G N 0.366 109.271 108.800 0.175 0.000 2.176 67 G HA2 -0.274 3.687 3.960 0.001 0.000 0.252 67 G HA3 -0.274 3.687 3.960 0.001 0.000 0.252 67 G C 0.335 175.328 174.900 0.156 0.000 1.024 67 G CA 0.451 45.641 45.100 0.151 0.000 0.755 67 G HN 0.659 nan 8.290 nan 0.000 0.507 68 F N 0.361 120.270 119.950 -0.069 0.000 2.091 68 F HA 0.042 4.570 4.527 0.001 0.000 0.299 68 F C 1.925 177.698 175.800 -0.046 0.000 1.103 68 F CA 2.047 59.973 58.000 -0.123 0.000 1.228 68 F CB -0.062 38.717 39.000 -0.368 0.000 0.984 68 F HN 0.460 nan 8.300 nan 0.000 0.477 69 H N -1.704 117.528 119.070 0.271 0.000 2.511 69 H HA 0.446 5.002 4.556 0.001 0.000 0.328 69 H C 0.894 176.372 175.328 0.251 0.000 1.044 69 H CA -0.300 55.883 56.048 0.225 0.000 1.212 69 H CB 1.570 31.455 29.762 0.205 0.000 1.428 69 H HN 0.113 nan 8.280 nan 0.000 0.483 70 A N 4.078 127.147 122.820 0.416 0.000 1.892 70 A HA -0.242 4.078 4.320 0.001 0.000 0.218 70 A C 2.221 180.138 177.584 0.556 0.000 1.188 70 A CA 1.810 54.156 52.037 0.514 0.000 0.631 70 A CB -0.375 18.950 19.000 0.542 0.000 0.822 70 A HN 0.878 nan 8.150 nan 0.000 0.447 71 R N 0.250 120.906 120.500 0.260 0.000 2.280 71 R HA -0.002 4.339 4.340 0.001 0.000 0.207 71 R C -0.240 176.067 176.300 0.011 0.000 1.043 71 R CA 1.033 57.123 56.100 -0.017 0.000 1.006 71 R CB -0.398 29.747 30.300 -0.258 0.000 0.885 71 R HN 0.536 nan 8.270 nan 0.000 0.467 72 E N 1.064 121.436 120.200 0.288 0.000 2.110 72 E HA -0.018 4.332 4.350 0.001 0.000 0.300 72 E C -0.267 176.649 176.600 0.526 0.000 1.278 72 E CA -0.508 56.142 56.400 0.415 0.000 1.365 72 E CB 0.033 29.989 29.700 0.428 0.000 1.283 72 E HN 0.355 nan 8.360 nan 0.000 0.490 73 W N 0.506 121.908 121.300 0.171 0.000 2.425 73 W HA -0.093 4.568 4.660 0.001 0.000 0.277 73 W C 1.756 178.407 176.519 0.220 0.000 1.231 73 W CA -0.068 57.342 57.345 0.108 0.000 1.248 73 W CB -0.373 28.819 29.460 -0.446 0.000 1.117 73 W HN 0.428 nan 8.180 nan 0.000 0.568 74 I N 0.022 120.894 120.570 0.503 0.000 2.614 74 I HA -0.222 3.948 4.170 0.001 0.000 0.258 74 I C 2.588 178.985 176.117 0.467 0.000 1.189 74 I CA 1.579 63.221 61.300 0.570 0.000 1.462 74 I CB -0.801 37.471 38.000 0.454 0.000 1.092 74 I HN -0.140 nan 8.210 nan 0.000 0.442 75 S N 1.018 116.968 115.700 0.417 0.000 2.344 75 S HA -0.037 4.434 4.470 0.001 0.000 0.217 75 S C -0.119 174.688 174.600 0.345 0.000 1.033 75 S CA 1.696 60.115 58.200 0.365 0.000 1.017 75 S CB -1.293 62.085 63.200 0.297 0.000 0.941 75 S HN 0.270 nan 8.310 nan 0.000 0.430 76 P HA -0.030 nan 4.420 nan 0.000 0.216 76 P C 1.484 178.904 177.300 0.200 0.000 1.150 76 P CA 1.680 64.882 63.100 0.169 0.000 0.843 76 P CB -0.304 31.393 31.700 -0.005 0.000 0.787 77 A N -1.205 121.806 122.820 0.319 0.000 1.940 77 A HA -0.227 4.094 4.320 0.001 0.000 0.219 77 A C 2.095 179.883 177.584 0.340 0.000 1.176 77 A CA 1.553 53.779 52.037 0.316 0.000 0.631 77 A CB -1.824 17.435 19.000 0.432 0.000 0.814 77 A HN 0.185 nan 8.150 nan 0.000 0.446 78 F N -0.024 120.079 119.950 0.256 0.000 2.206 78 F HA -0.143 4.385 4.527 0.001 0.000 0.298 78 F C 2.401 178.393 175.800 0.321 0.000 1.090 78 F CA 1.153 59.316 58.000 0.271 0.000 1.323 78 F CB -0.693 38.423 39.000 0.194 0.000 1.028 78 F HN 0.283 nan 8.300 nan 0.000 0.492 79 c N 0.596 119.230 118.600 0.057 0.000 2.413 79 c HA -0.207 4.364 4.570 0.001 0.000 0.276 79 c C 2.771 176.912 174.090 0.085 0.000 1.248 79 c CA 1.480 57.807 56.329 -0.003 0.000 1.742 79 c CB -1.197 41.386 42.510 0.122 0.000 2.017 79 c HN 0.561 nan 8.230 nan 0.000 0.481 80 Q N -1.140 118.679 119.800 0.033 0.000 2.050 80 Q HA -0.231 4.110 4.340 0.001 0.000 0.202 80 Q C 2.264 178.424 176.000 0.267 0.000 0.980 80 Q CA 1.760 57.498 55.803 -0.109 0.000 0.840 80 Q CB -0.317 28.102 28.738 -0.532 0.000 0.898 80 Q HN 0.834 nan 8.270 nan 0.000 0.424 81 W N 0.539 121.880 121.300 0.069 0.000 2.358 81 W HA -0.230 4.431 4.660 0.001 0.000 0.303 81 W C 1.835 178.255 176.519 -0.165 0.000 1.208 81 W CA 1.168 58.507 57.345 -0.009 0.000 1.274 81 W CB -0.435 29.041 29.460 0.026 0.000 1.138 81 W HN 0.171 nan 8.180 nan 0.000 0.515 82 F N 0.977 120.851 119.950 -0.127 0.000 2.126 82 F HA -0.258 4.269 4.527 0.001 0.000 0.299 82 F C 2.168 177.924 175.800 -0.073 0.000 1.096 82 F CA 2.545 60.471 58.000 -0.123 0.000 1.255 82 F CB -0.806 37.975 39.000 -0.364 0.000 0.997 82 F HN -0.311 nan 8.300 nan 0.000 0.479 83 V N 1.043 121.032 119.914 0.125 0.000 2.307 83 V HA -0.283 3.838 4.120 0.001 0.000 0.245 83 V C 2.601 178.623 176.094 -0.120 0.000 1.045 83 V CA 2.264 64.610 62.300 0.077 0.000 1.024 83 V CB -0.811 31.224 31.823 0.353 0.000 0.651 83 V HN 0.323 nan 8.190 nan 0.000 0.449 84 R N 0.009 120.437 120.500 -0.121 0.000 2.083 84 R HA -0.263 4.078 4.340 0.001 0.000 0.237 84 R C 2.350 178.329 176.300 -0.535 0.000 1.137 84 R CA 2.273 58.142 56.100 -0.385 0.000 0.951 84 R CB -0.247 29.529 30.300 -0.872 0.000 0.851 84 R HN 0.530 nan 8.270 nan 0.000 0.434 85 E N 0.108 119.878 120.200 -0.717 0.000 2.077 85 E HA -0.137 4.214 4.350 0.001 0.000 0.193 85 E C 1.686 177.954 176.600 -0.553 0.000 0.989 85 E CA 1.614 57.535 56.400 -0.799 0.000 0.800 85 E CB -0.188 28.718 29.700 -1.324 0.000 0.746 85 E HN 0.461 nan 8.360 nan 0.000 0.452 86 A N 0.154 122.668 122.820 -0.510 0.000 1.877 86 A HA -0.174 4.146 4.320 0.001 0.000 0.216 86 A C 2.471 179.958 177.584 -0.162 0.000 1.186 86 A CA 2.262 54.108 52.037 -0.319 0.000 0.620 86 A CB -1.049 17.643 19.000 -0.513 0.000 0.822 86 A HN 0.323 nan 8.150 nan 0.000 0.443 87 V N -2.542 117.257 119.914 -0.191 0.000 2.488 87 V HA -0.076 4.045 4.120 0.001 0.000 0.246 87 V C 2.270 178.315 176.094 -0.081 0.000 1.046 87 V CA 1.890 64.120 62.300 -0.116 0.000 1.053 87 V CB -0.954 30.784 31.823 -0.142 0.000 0.679 87 V HN 0.485 nan 8.190 nan 0.000 0.458 88 R N 1.250 121.651 120.500 -0.164 0.000 2.105 88 R HA -0.134 4.207 4.340 0.001 0.000 0.239 88 R C 2.325 178.565 176.300 -0.100 0.000 1.135 88 R CA 2.229 58.234 56.100 -0.159 0.000 0.967 88 R CB -0.399 29.744 30.300 -0.262 0.000 0.861 88 R HN 0.807 nan 8.270 nan 0.000 0.442 89 T N -3.587 110.914 114.554 -0.087 0.000 3.040 89 T HA 0.003 4.354 4.350 0.001 0.000 0.250 89 T C 0.393 175.100 174.700 0.012 0.000 1.058 89 T CA -0.436 61.639 62.100 -0.043 0.000 0.988 89 T CB -0.151 68.692 68.868 -0.041 0.000 0.993 89 T HN 0.169 nan 8.240 nan 0.000 0.519 90 Y N 2.753 123.013 120.300 -0.066 0.000 2.620 90 Y HA 0.369 4.919 4.550 0.001 0.000 0.330 90 Y C 1.410 177.290 175.900 -0.033 0.000 1.186 90 Y CA 0.680 58.757 58.100 -0.037 0.000 1.467 90 Y CB -0.114 38.322 38.460 -0.041 0.000 1.262 90 Y HN 0.430 nan 8.280 nan 0.000 0.550 91 G N 4.856 113.216 108.800 -0.734 0.000 2.153 91 G HA2 -0.326 3.635 3.960 0.001 0.000 0.252 91 G HA3 -0.326 3.635 3.960 0.001 0.000 0.252 91 G C 0.893 175.663 174.900 -0.217 0.000 0.994 91 G CA 0.787 45.587 45.100 -0.500 0.000 0.698 91 G HN 0.748 nan 8.290 nan 0.000 0.521 92 R N -1.248 119.157 120.500 -0.157 0.000 2.663 92 R HA 0.219 4.559 4.340 0.001 0.000 0.199 92 R C 0.026 176.288 176.300 -0.064 0.000 0.870 92 R CA 0.513 56.561 56.100 -0.088 0.000 1.040 92 R CB 0.810 31.073 30.300 -0.062 0.000 1.524 92 R HN 0.262 nan 8.270 nan 0.000 0.643 93 E N 0.453 120.620 120.200 -0.056 0.000 2.171 93 E HA 0.237 4.588 4.350 0.001 0.000 0.271 93 E C 0.656 177.235 176.600 -0.036 0.000 0.916 93 E CA -0.299 56.086 56.400 -0.025 0.000 0.774 93 E CB 2.273 31.981 29.700 0.014 0.000 1.128 93 E HN 0.170 nan 8.360 nan 0.000 0.403 94 I N 1.203 121.756 120.570 -0.028 0.000 2.315 94 I HA -0.265 3.905 4.170 0.001 0.000 0.248 94 I C 2.806 178.919 176.117 -0.007 0.000 1.117 94 I CA 1.355 62.636 61.300 -0.032 0.000 1.404 94 I CB -0.029 37.958 38.000 -0.023 0.000 1.071 94 I HN 0.598 nan 8.210 nan 0.000 0.419 95 Q N 0.652 120.462 119.800 0.018 0.000 2.020 95 Q HA -0.190 4.151 4.340 0.001 0.000 0.202 95 Q C 2.383 178.425 176.000 0.069 0.000 0.982 95 Q CA 1.949 57.776 55.803 0.039 0.000 0.838 95 Q CB 0.078 28.845 28.738 0.048 0.000 0.899 95 Q HN 0.348 nan 8.270 nan 0.000 0.423 96 V N 0.340 120.303 119.914 0.082 0.000 2.427 96 V HA -0.219 3.902 4.120 0.001 0.000 0.248 96 V C 2.235 178.429 176.094 0.166 0.000 1.051 96 V CA 2.015 64.396 62.300 0.134 0.000 1.048 96 V CB -0.703 31.203 31.823 0.137 0.000 0.666 96 V HN 0.482 nan 8.190 nan 0.000 0.456 97 T N -0.460 114.121 114.554 0.045 0.000 2.652 97 T HA -0.279 4.071 4.350 0.001 0.000 0.267 97 T C 1.869 176.628 174.700 0.099 0.000 1.039 97 T CA 1.990 64.058 62.100 -0.053 0.000 1.153 97 T CB -0.240 68.468 68.868 -0.267 0.000 0.863 97 T HN 0.595 nan 8.240 nan 0.000 0.428 98 E N 0.470 120.706 120.200 0.060 0.000 2.085 98 E HA -0.120 4.231 4.350 0.001 0.000 0.194 98 E C 2.228 178.894 176.600 0.110 0.000 0.994 98 E CA 0.906 57.347 56.400 0.068 0.000 0.801 98 E CB -0.211 29.510 29.700 0.036 0.000 0.743 98 E HN 0.428 nan 8.360 nan 0.000 0.453 99 L N 0.464 121.777 121.223 0.150 0.000 2.012 99 L HA -0.220 4.121 4.340 0.001 0.000 0.210 99 L C 2.515 179.519 176.870 0.223 0.000 1.073 99 L CA 1.003 55.962 54.840 0.199 0.000 0.748 99 L CB -0.289 41.959 42.059 0.316 0.000 0.891 99 L HN 0.267 nan 8.230 nan 0.000 0.431 100 L N -0.965 120.425 121.223 0.279 0.000 2.240 100 L HA -0.107 4.234 4.340 0.001 0.000 0.211 100 L C 1.923 178.884 176.870 0.151 0.000 1.106 100 L CA 1.004 55.984 54.840 0.234 0.000 0.793 100 L CB -0.539 41.640 42.059 0.201 0.000 0.927 100 L HN 0.374 nan 8.230 nan 0.000 0.446 101 N N 0.021 118.836 118.700 0.191 0.000 2.250 101 N HA -0.116 4.625 4.740 0.001 0.000 0.181 101 N C 1.574 177.122 175.510 0.064 0.000 1.017 101 N CA 0.778 53.907 53.050 0.132 0.000 0.866 101 N CB 0.212 38.784 38.487 0.141 0.000 0.985 101 N HN 0.290 nan 8.380 nan 0.000 0.429 102 K N -0.093 120.338 120.400 0.051 0.000 2.334 102 K HA 0.222 4.543 4.320 0.001 0.000 0.195 102 K C 0.040 176.627 176.600 -0.020 0.000 1.045 102 K CA 0.331 56.626 56.287 0.013 0.000 1.004 102 K CB 0.740 33.246 32.500 0.009 0.000 0.837 102 K HN 0.056 nan 8.250 nan 0.000 0.510 103 L N 1.199 122.400 121.223 -0.036 0.000 2.354 103 L HA 0.338 4.678 4.340 0.001 0.000 0.269 103 L C -0.854 175.929 176.870 -0.146 0.000 1.005 103 L CA -1.074 53.685 54.840 -0.134 0.000 0.819 103 L CB 1.911 43.807 42.059 -0.272 0.000 1.311 103 L HN -0.078 nan 8.230 nan 0.000 0.423 104 D N 1.199 121.474 120.400 -0.207 0.000 2.163 104 D HA 0.420 5.061 4.640 0.001 0.000 0.248 104 D C -1.018 175.070 176.300 -0.354 0.000 1.035 104 D CA 0.032 53.893 54.000 -0.231 0.000 0.872 104 D CB 1.864 42.470 40.800 -0.323 0.000 1.183 104 D HN 0.075 nan 8.370 nan 0.000 0.445 105 F N 1.483 121.379 119.950 -0.090 0.000 2.388 105 F HA 0.249 4.777 4.527 0.001 0.000 0.358 105 F C -0.061 175.670 175.800 -0.114 0.000 1.122 105 F CA -0.871 57.125 58.000 -0.007 0.000 1.056 105 F CB 0.784 39.897 39.000 0.189 0.000 1.155 105 F HN 0.151 nan 8.300 nan 0.000 0.461 106 Y N 2.674 123.092 120.300 0.196 0.000 2.336 106 Y HA 0.508 5.058 4.550 0.001 0.000 0.335 106 Y C -0.095 175.698 175.900 -0.178 0.000 1.046 106 Y CA -0.811 57.298 58.100 0.015 0.000 1.198 106 Y CB 1.034 39.503 38.460 0.015 0.000 1.182 106 Y HN 0.188 nan 8.280 nan 0.000 0.502 107 V N 6.012 125.943 119.914 0.028 0.000 2.443 107 V HA 0.279 4.400 4.120 0.001 0.000 0.293 107 V C -0.586 175.502 176.094 -0.009 0.000 1.021 107 V CA -0.947 61.341 62.300 -0.020 0.000 0.848 107 V CB 1.828 33.718 31.823 0.112 0.000 0.998 107 V HN 0.632 nan 8.190 nan 0.000 0.424 108 L N 8.402 129.588 121.223 -0.062 0.000 2.297 108 L HA 0.438 4.778 4.340 0.001 0.000 0.277 108 L C -1.348 175.606 176.870 0.139 0.000 1.040 108 L CA -1.841 53.026 54.840 0.044 0.000 0.867 108 L CB 2.323 44.406 42.059 0.040 0.000 1.244 108 L HN 0.436 nan 8.230 nan 0.000 0.433 109 P HA -0.066 nan 4.420 nan 0.000 0.217 109 P C -0.028 177.373 177.300 0.168 0.000 1.151 109 P CA 0.844 64.077 63.100 0.221 0.000 0.828 109 P CB 0.422 32.315 31.700 0.322 0.000 0.788 110 V N 0.499 120.516 119.914 0.171 0.000 2.567 110 V HA 0.139 4.259 4.120 0.001 0.000 0.298 110 V C 0.982 177.042 176.094 -0.057 0.000 1.047 110 V CA -0.456 61.841 62.300 -0.006 0.000 0.880 110 V CB 1.872 33.568 31.823 -0.212 0.000 1.009 110 V HN -0.150 nan 8.190 nan 0.000 0.429 111 L N 3.866 125.069 121.223 -0.032 0.000 2.084 111 L HA 0.305 4.646 4.340 0.001 0.000 0.202 111 L C 1.382 178.161 176.870 -0.151 0.000 1.074 111 L CA 1.683 56.470 54.840 -0.088 0.000 0.757 111 L CB -0.099 41.874 42.059 -0.144 0.000 0.918 111 L HN 0.718 nan 8.230 nan 0.000 0.444 112 N N 0.319 118.953 118.700 -0.110 0.000 3.124 112 N HA 0.100 4.840 4.740 0.001 0.000 0.284 112 N C 0.910 176.395 175.510 -0.043 0.000 1.209 112 N CA 0.215 53.238 53.050 -0.046 0.000 1.149 112 N CB -0.310 38.213 38.487 0.060 0.000 1.434 112 N HN 0.399 nan 8.380 nan 0.000 0.529 113 I N 0.055 120.497 120.570 -0.213 0.000 2.286 113 I HA -0.189 3.982 4.170 0.001 0.000 0.245 113 I C 1.267 177.291 176.117 -0.155 0.000 1.104 113 I CA 0.684 61.737 61.300 -0.412 0.000 1.397 113 I CB 0.056 37.526 38.000 -0.884 0.000 1.072 113 I HN 0.251 nan 8.210 nan 0.000 0.417 114 D N 1.123 121.484 120.400 -0.066 0.000 2.104 114 D HA -0.157 4.484 4.640 0.001 0.000 0.194 114 D C 2.229 178.600 176.300 0.118 0.000 0.994 114 D CA 1.685 55.701 54.000 0.027 0.000 0.830 114 D CB -0.694 40.133 40.800 0.046 0.000 0.959 114 D HN 0.391 nan 8.370 nan 0.000 0.452 115 G N -0.424 108.487 108.800 0.186 0.000 2.418 115 G HA2 -0.315 3.646 3.960 0.001 0.000 0.217 115 G HA3 -0.315 3.646 3.960 0.001 0.000 0.217 115 G C 1.616 176.779 174.900 0.438 0.000 1.158 115 G CA 0.661 45.976 45.100 0.359 0.000 0.771 115 G HN 0.275 nan 8.290 nan 0.000 0.545 116 Y N 1.245 121.691 120.300 0.243 0.000 2.145 116 Y HA -0.080 4.471 4.550 0.001 0.000 0.286 116 Y C 2.620 178.727 175.900 0.346 0.000 1.145 116 Y CA 1.386 59.666 58.100 0.300 0.000 1.148 116 Y CB -0.220 38.319 38.460 0.132 0.000 0.981 116 Y HN 0.183 nan 8.280 nan 0.000 0.507 117 I N -1.229 119.475 120.570 0.224 0.000 2.163 117 I HA -0.363 3.808 4.170 0.001 0.000 0.243 117 I C 2.108 178.352 176.117 0.211 0.000 1.085 117 I CA 1.742 63.136 61.300 0.157 0.000 1.347 117 I CB -0.645 37.440 38.000 0.142 0.000 1.044 117 I HN 0.229 nan 8.210 nan 0.000 0.408 118 Y N 1.902 122.253 120.300 0.085 0.000 2.207 118 Y HA -0.345 4.206 4.550 0.001 0.000 0.287 118 Y C 2.908 178.864 175.900 0.094 0.000 1.156 118 Y CA 2.214 60.324 58.100 0.017 0.000 1.182 118 Y CB -0.547 37.821 38.460 -0.154 0.000 0.979 118 Y HN 0.334 nan 8.280 nan 0.000 0.521 119 T N -3.963 110.760 114.554 0.281 0.000 2.995 119 T HA -0.197 4.153 4.350 0.001 0.000 0.269 119 T C 1.574 176.405 174.700 0.218 0.000 1.091 119 T CA 1.096 63.340 62.100 0.241 0.000 1.128 119 T CB -0.746 68.372 68.868 0.417 0.000 0.891 119 T HN 0.454 nan 8.240 nan 0.000 0.492 120 W N 2.431 123.757 121.300 0.043 0.000 2.443 120 W HA 0.092 4.753 4.660 0.001 0.000 0.296 120 W C 2.828 179.335 176.519 -0.020 0.000 1.202 120 W CA 1.613 58.965 57.345 0.012 0.000 1.312 120 W CB -0.329 29.029 29.460 -0.169 0.000 1.120 120 W HN 0.461 nan 8.180 nan 0.000 0.536 121 T N -4.275 110.356 114.554 0.128 0.000 3.001 121 T HA 0.259 4.610 4.350 0.001 0.000 0.251 121 T C 1.310 175.942 174.700 -0.114 0.000 1.040 121 T CA 0.256 62.371 62.100 0.026 0.000 0.985 121 T CB 0.298 69.193 68.868 0.045 0.000 1.011 121 T HN -0.053 nan 8.240 nan 0.000 0.509 122 K N 0.223 120.461 120.400 -0.269 0.000 2.606 122 K HA 0.324 4.645 4.320 0.001 0.000 0.199 122 K C 0.017 176.385 176.600 -0.387 0.000 1.403 122 K CA 0.035 56.063 56.287 -0.432 0.000 1.011 122 K CB 0.937 32.920 32.500 -0.861 0.000 1.623 122 K HN 0.121 nan 8.250 nan 0.000 0.512 123 S N 1.001 116.446 115.700 -0.425 0.000 2.673 123 S HA 0.243 4.713 4.470 0.001 0.000 0.256 123 S C -0.105 174.475 174.600 -0.034 0.000 1.141 123 S CA -0.491 57.619 58.200 -0.150 0.000 1.109 123 S CB 1.349 64.558 63.200 0.015 0.000 1.101 123 S HN 0.225 nan 8.310 nan 0.000 0.471 124 R N 3.329 123.713 120.500 -0.193 0.000 2.152 124 R HA 0.126 4.467 4.340 0.001 0.000 0.232 124 R C 0.493 176.545 176.300 -0.413 0.000 1.117 124 R CA 1.838 57.688 56.100 -0.416 0.000 0.981 124 R CB -0.373 29.487 30.300 -0.733 0.000 0.870 124 R HN 0.692 nan 8.270 nan 0.000 0.451 125 F N -0.891 119.054 119.950 -0.008 0.000 2.639 125 F HA 0.184 4.712 4.527 0.001 0.000 0.300 125 F C 0.531 176.353 175.800 0.036 0.000 1.109 125 F CA -1.022 56.952 58.000 -0.043 0.000 1.335 125 F CB 0.083 39.076 39.000 -0.011 0.000 1.014 125 F HN 0.035 nan 8.300 nan 0.000 0.537 126 W N 3.044 124.432 121.300 0.145 0.000 2.170 126 W HA 0.049 4.710 4.660 0.001 0.000 0.342 126 W C 1.081 177.658 176.519 0.097 0.000 1.294 126 W CA 0.244 57.692 57.345 0.170 0.000 1.246 126 W CB 0.664 30.323 29.460 0.333 0.000 1.156 126 W HN 0.143 nan 8.180 nan 0.000 0.572 127 R N 2.681 122.854 120.500 -0.546 0.000 2.302 127 R HA 0.091 4.431 4.340 0.001 0.000 0.187 127 R C 0.533 176.735 176.300 -0.164 0.000 0.904 127 R CA 0.114 56.026 56.100 -0.313 0.000 1.105 127 R CB 0.186 30.227 30.300 -0.431 0.000 1.239 127 R HN 0.320 nan 8.270 nan 0.000 0.620 128 K N 1.037 121.139 120.400 -0.496 0.000 2.273 128 K HA 0.101 4.421 4.320 0.001 0.000 0.240 128 K C 0.399 177.175 176.600 0.292 0.000 1.056 128 K CA 0.280 56.531 56.287 -0.062 0.000 0.910 128 K CB 0.539 32.949 32.500 -0.151 0.000 1.196 128 K HN 0.186 nan 8.250 nan 0.000 0.509 129 T N -0.969 113.733 114.554 0.248 0.000 2.715 129 T HA 0.143 4.493 4.350 0.001 0.000 0.320 129 T C 0.790 175.646 174.700 0.260 0.000 1.046 129 T CA -0.354 61.874 62.100 0.213 0.000 0.983 129 T CB 0.449 69.366 68.868 0.080 0.000 1.183 129 T HN 0.348 nan 8.240 nan 0.000 0.522 130 R N 0.482 121.000 120.500 0.029 0.000 2.662 130 R HA 0.276 4.616 4.340 0.001 0.000 0.396 130 R C 0.602 176.670 176.300 -0.387 0.000 1.096 130 R CA -0.236 55.773 56.100 -0.151 0.000 1.081 130 R CB -0.235 29.945 30.300 -0.200 0.000 1.382 130 R HN 0.860 nan 8.270 nan 0.000 0.580 131 S N -0.528 114.825 115.700 -0.579 0.000 2.614 131 S HA 0.369 4.839 4.470 0.001 0.000 0.265 131 S C 0.280 174.275 174.600 -1.008 0.000 1.303 131 S CA -0.096 57.248 58.200 -1.427 0.000 1.000 131 S CB 1.836 64.377 63.200 -1.098 0.000 0.935 131 S HN -0.017 nan 8.310 nan 0.000 0.551 132 T N 1.876 115.722 114.554 -1.180 0.000 2.841 132 T HA 0.518 4.869 4.350 0.001 0.000 0.283 132 T C -1.212 173.147 174.700 -0.568 0.000 1.000 132 T CA -0.507 61.267 62.100 -0.544 0.000 0.977 132 T CB 0.597 69.334 68.868 -0.218 0.000 0.979 132 T HN 0.698 nan 8.240 nan 0.000 0.446 133 H N 0.829 119.883 119.070 -0.026 0.000 2.797 133 H HA 0.408 4.965 4.556 0.001 0.000 0.372 133 H C 0.206 175.557 175.328 0.039 0.000 1.168 133 H CA -0.627 55.441 56.048 0.033 0.000 1.163 133 H CB 1.375 31.173 29.762 0.060 0.000 1.778 133 H HN 0.698 nan 8.280 nan 0.000 0.551 134 T N -1.311 113.354 114.554 0.185 0.000 2.940 134 T HA 0.337 4.688 4.350 0.001 0.000 0.309 134 T C 1.285 176.043 174.700 0.097 0.000 1.056 134 T CA 0.524 62.689 62.100 0.108 0.000 1.137 134 T CB 0.629 69.547 68.868 0.084 0.000 0.976 134 T HN 0.907 nan 8.240 nan 0.000 0.547 135 G N 0.922 109.760 108.800 0.063 0.000 2.218 135 G HA2 -0.109 3.851 3.960 0.001 0.000 0.216 135 G HA3 -0.109 3.851 3.960 0.001 0.000 0.216 135 G C 0.161 175.078 174.900 0.029 0.000 0.994 135 G CA 0.098 45.227 45.100 0.049 0.000 0.637 135 G HN 1.336 nan 8.290 nan 0.000 0.505 136 S N -0.754 114.961 115.700 0.026 0.000 2.536 136 S HA 0.640 5.111 4.470 0.001 0.000 0.271 136 S C 1.061 175.654 174.600 -0.013 0.000 1.134 136 S CA 0.900 59.094 58.200 -0.011 0.000 0.897 136 S CB 1.588 64.756 63.200 -0.053 0.000 1.094 136 S HN 1.365 nan 8.310 nan 0.000 0.473 137 S N 1.872 117.560 115.700 -0.020 0.000 2.528 137 S HA 0.146 4.617 4.470 0.001 0.000 0.219 137 S C 0.926 175.510 174.600 -0.026 0.000 0.985 137 S CA -0.065 58.125 58.200 -0.018 0.000 0.914 137 S CB -0.638 62.556 63.200 -0.009 0.000 0.776 137 S HN 0.636 nan 8.310 nan 0.000 0.526 138 c N 1.627 120.203 118.600 -0.040 0.000 2.705 138 c HA 0.506 5.077 4.570 0.001 0.000 0.382 138 c C 0.476 174.549 174.090 -0.028 0.000 1.322 138 c CA -0.562 55.749 56.329 -0.030 0.000 2.290 138 c CB -0.494 41.978 42.510 -0.064 0.000 2.650 138 c HN 0.567 nan 8.230 nan 0.000 0.695 139 I N 1.852 122.440 120.570 0.031 0.000 2.433 139 I HA 0.623 4.794 4.170 0.001 0.000 0.292 139 I C 0.435 176.660 176.117 0.180 0.000 1.001 139 I CA 0.436 61.746 61.300 0.018 0.000 1.119 139 I CB 1.289 39.250 38.000 -0.065 0.000 1.289 139 I HN 0.969 nan 8.210 nan 0.000 0.438 140 G N 3.376 112.229 108.800 0.088 0.000 2.788 140 G HA2 -0.069 3.892 3.960 0.001 0.000 0.686 140 G HA3 -0.069 3.892 3.960 0.001 0.000 0.686 140 G C -0.764 174.274 174.900 0.229 0.000 1.147 140 G CA -0.956 44.256 45.100 0.186 0.000 0.755 140 G HN 0.585 nan 8.290 nan 0.000 0.634 141 T N 1.405 116.076 114.554 0.195 0.000 2.893 141 T HA 0.530 4.881 4.350 0.001 0.000 0.291 141 T C -0.551 174.234 174.700 0.141 0.000 1.028 141 T CA -0.389 61.831 62.100 0.201 0.000 0.995 141 T CB 1.861 70.801 68.868 0.121 0.000 1.051 141 T HN 0.747 nan 8.240 nan 0.000 0.470 142 D N 3.293 123.773 120.400 0.134 0.000 2.338 142 D HA 0.174 4.815 4.640 0.001 0.000 0.255 142 D C -1.196 175.267 176.300 0.271 0.000 1.237 142 D CA -2.188 51.936 54.000 0.207 0.000 0.883 142 D CB 1.397 42.306 40.800 0.181 0.000 1.087 142 D HN 0.093 nan 8.370 nan 0.000 0.485 143 P HA -0.123 nan 4.420 nan 0.000 0.218 143 P C 0.737 178.416 177.300 0.631 0.000 1.149 143 P CA 0.655 63.935 63.100 0.301 0.000 0.817 143 P CB 0.383 32.137 31.700 0.090 0.000 0.785 144 N N -0.354 118.757 118.700 0.685 0.000 2.370 144 N HA -0.001 4.739 4.740 0.001 0.000 0.198 144 N C 0.881 176.651 175.510 0.434 0.000 1.156 144 N CA 0.154 53.563 53.050 0.599 0.000 0.839 144 N CB -0.222 38.515 38.487 0.417 0.000 0.989 144 N HN -0.109 nan 8.380 nan 0.000 0.468 145 R N -0.799 119.931 120.500 0.383 0.000 2.565 145 R HA 0.228 4.568 4.340 0.001 0.000 0.347 145 R C 0.326 176.826 176.300 0.334 0.000 1.010 145 R CA -0.067 56.192 56.100 0.264 0.000 1.126 145 R CB -0.334 30.036 30.300 0.116 0.000 1.331 145 R HN 0.249 nan 8.270 nan 0.000 0.552 146 N N 0.075 119.012 118.700 0.396 0.000 2.187 146 N HA 0.112 4.853 4.740 0.001 0.000 0.212 146 N C -0.673 174.816 175.510 -0.035 0.000 1.152 146 N CA -0.037 53.149 53.050 0.228 0.000 0.872 146 N CB 0.472 38.970 38.487 0.018 0.000 1.025 146 N HN -0.104 nan 8.380 nan 0.000 0.514 147 F N 0.787 120.816 119.950 0.133 0.000 2.378 147 F HA 0.196 4.723 4.527 0.001 0.000 0.325 147 F C 0.873 176.698 175.800 0.041 0.000 1.097 147 F CA -0.877 57.088 58.000 -0.058 0.000 1.079 147 F CB 0.719 39.690 39.000 -0.049 0.000 1.240 147 F HN -0.125 nan 8.300 nan 0.000 0.519 148 D N 1.808 122.253 120.400 0.074 0.000 2.551 148 D HA 0.441 5.082 4.640 0.001 0.000 0.223 148 D C -0.992 175.489 176.300 0.302 0.000 1.144 148 D CA 0.221 54.306 54.000 0.141 0.000 1.025 148 D CB -0.328 40.505 40.800 0.055 0.000 1.085 148 D HN 0.576 nan 8.370 nan 0.000 0.506 149 A N 1.833 124.778 122.820 0.209 0.000 2.679 149 A HA 0.579 4.899 4.320 0.001 0.000 0.288 149 A C 0.867 178.158 177.584 -0.489 0.000 1.160 149 A CA -0.370 51.630 52.037 -0.061 0.000 0.763 149 A CB 0.553 19.720 19.000 0.279 0.000 1.270 149 A HN 0.548 nan 8.150 nan 0.000 0.417 150 G N 1.021 109.343 108.800 -0.796 0.000 2.390 150 G HA2 -0.275 3.685 3.960 0.001 0.000 0.299 150 G HA3 -0.275 3.685 3.960 0.001 0.000 0.299 150 G C 0.275 175.122 174.900 -0.090 0.000 1.002 150 G CA 0.744 45.553 45.100 -0.485 0.000 0.979 150 G HN 1.771 nan 8.290 nan 0.000 0.513 151 W N -0.796 120.422 121.300 -0.136 0.000 2.385 151 W HA 0.301 4.961 4.660 0.001 0.000 0.336 151 W C 1.287 177.784 176.519 -0.038 0.000 1.351 151 W CA 0.545 57.855 57.345 -0.058 0.000 1.295 151 W CB -0.046 29.379 29.460 -0.058 0.000 1.239 151 W HN 0.951 nan 8.180 nan 0.000 0.565 152 c N 4.783 122.852 118.600 -0.885 0.000 4.331 152 c HA -0.283 4.287 4.570 0.001 0.000 0.293 152 c C 1.886 175.730 174.090 -0.410 0.000 1.436 152 c CA 1.258 57.057 56.329 -0.884 0.000 1.993 152 c CB -2.202 39.343 42.510 -1.609 0.000 1.266 152 c HN 0.936 nan 8.230 nan 0.000 0.795 153 E N 0.169 120.242 120.200 -0.212 0.000 2.057 153 E HA 0.178 4.529 4.350 0.001 0.000 0.190 153 E C 0.893 177.460 176.600 -0.055 0.000 0.969 153 E CA 1.333 57.677 56.400 -0.094 0.000 0.812 153 E CB 0.162 29.850 29.700 -0.019 0.000 0.777 153 E HN 0.908 nan 8.360 nan 0.000 0.455 154 I N -4.598 115.954 120.570 -0.029 0.000 2.934 154 I HA 0.635 4.805 4.170 0.001 0.000 0.306 154 I C 0.501 176.602 176.117 -0.026 0.000 1.110 154 I CA -0.774 60.518 61.300 -0.013 0.000 1.019 154 I CB 2.133 40.147 38.000 0.022 0.000 1.227 154 I HN 0.202 nan 8.210 nan 0.000 0.434 155 G N 2.688 111.469 108.800 -0.031 0.000 2.225 155 G HA2 0.031 3.992 3.960 0.001 0.000 0.267 155 G HA3 0.031 3.992 3.960 0.001 0.000 0.267 155 G C 0.003 174.864 174.900 -0.065 0.000 1.024 155 G CA 0.376 45.449 45.100 -0.045 0.000 0.784 155 G HN 1.555 nan 8.290 nan 0.000 0.507 156 A N -1.085 121.685 122.820 -0.083 0.000 2.449 156 A HA 0.876 5.197 4.320 0.001 0.000 0.302 156 A C -0.000 177.530 177.584 -0.089 0.000 1.048 156 A CA 0.570 52.548 52.037 -0.098 0.000 0.708 156 A CB 1.657 20.556 19.000 -0.167 0.000 1.274 156 A HN 1.464 nan 8.150 nan 0.000 0.410 157 S N 0.190 115.866 115.700 -0.040 0.000 2.586 157 S HA 0.396 4.866 4.470 0.001 0.000 0.274 157 S C 0.739 175.389 174.600 0.084 0.000 1.281 157 S CA -0.596 57.609 58.200 0.009 0.000 1.035 157 S CB 0.520 63.737 63.200 0.028 0.000 0.962 157 S HN 0.615 nan 8.310 nan 0.000 0.512 158 R N 2.512 123.054 120.500 0.070 0.000 2.312 158 R HA 0.131 4.471 4.340 0.001 0.000 0.205 158 R C -0.021 176.363 176.300 0.141 0.000 0.904 158 R CA 0.035 56.217 56.100 0.137 0.000 1.052 158 R CB -0.610 29.712 30.300 0.037 0.000 1.014 158 R HN 0.633 nan 8.270 nan 0.000 0.503 159 N N 1.942 120.662 118.700 0.033 0.000 2.401 159 N HA 0.064 4.805 4.740 0.001 0.000 0.255 159 N C -1.874 173.407 175.510 -0.381 0.000 1.110 159 N CA -1.546 51.432 53.050 -0.119 0.000 0.949 159 N CB 1.416 39.854 38.487 -0.080 0.000 1.110 159 N HN -0.214 nan 8.380 nan 0.000 0.490 160 P HA -0.163 nan 4.420 nan 0.000 0.218 160 P C 0.397 177.369 177.300 -0.546 0.000 1.146 160 P CA 0.995 63.304 63.100 -1.318 0.000 0.820 160 P CB 0.171 31.413 31.700 -0.764 0.000 0.778 161 c N -2.016 116.417 118.600 -0.279 0.000 2.539 161 c HA 0.089 4.660 4.570 0.001 0.000 0.268 161 c C 0.934 174.969 174.090 -0.092 0.000 1.395 161 c CA -0.226 56.028 56.329 -0.125 0.000 1.757 161 c CB -1.424 41.038 42.510 -0.080 0.000 1.851 161 c HN 0.214 nan 8.230 nan 0.000 0.545 162 D N 0.876 121.222 120.400 -0.090 0.000 2.313 162 D HA 0.081 4.721 4.640 0.001 0.000 0.247 162 D C 0.987 177.252 176.300 -0.057 0.000 1.094 162 D CA -0.057 53.908 54.000 -0.059 0.000 0.925 162 D CB 0.503 41.284 40.800 -0.032 0.000 1.188 162 D HN 0.357 nan 8.370 nan 0.000 0.430 163 E N -0.405 119.731 120.200 -0.107 0.000 2.268 163 E HA -0.100 4.251 4.350 0.001 0.000 0.195 163 E C 0.917 177.462 176.600 -0.092 0.000 0.995 163 E CA 0.901 57.205 56.400 -0.161 0.000 0.836 163 E CB 0.138 29.721 29.700 -0.195 0.000 0.763 163 E HN 0.474 nan 8.360 nan 0.000 0.491 164 T N -1.884 112.646 114.554 -0.040 0.000 3.214 164 T HA 0.028 4.378 4.350 0.001 0.000 0.264 164 T C 0.062 174.798 174.700 0.060 0.000 1.012 164 T CA -0.597 61.501 62.100 -0.005 0.000 0.901 164 T CB -0.455 68.378 68.868 -0.058 0.000 1.070 164 T HN 0.002 nan 8.240 nan 0.000 0.561 165 Y N 2.292 122.569 120.300 -0.038 0.000 2.717 165 Y HA 0.218 4.768 4.550 0.001 0.000 0.330 165 Y C 1.525 177.446 175.900 0.035 0.000 1.217 165 Y CA -1.590 56.502 58.100 -0.014 0.000 1.506 165 Y CB 0.343 38.803 38.460 0.000 0.000 1.268 165 Y HN 0.511 nan 8.280 nan 0.000 0.561 166 c N 3.850 122.193 118.600 -0.427 0.000 2.618 166 c HA 0.661 5.231 4.570 0.001 0.000 0.264 166 c C 1.070 174.994 174.090 -0.278 0.000 1.334 166 c CA -0.037 56.100 56.329 -0.319 0.000 1.731 166 c CB -1.512 40.692 42.510 -0.510 0.000 1.852 166 c HN 1.420 nan 8.230 nan 0.000 0.566 167 G N 1.243 109.356 108.800 -1.145 0.000 2.707 167 G HA2 -0.027 3.933 3.960 0.001 0.000 0.686 167 G HA3 -0.027 3.933 3.960 0.001 0.000 0.686 167 G C -1.687 173.138 174.900 -0.125 0.000 1.315 167 G CA -0.116 44.596 45.100 -0.647 0.000 0.832 167 G HN 0.110 nan 8.290 nan 0.000 0.573 168 P HA 0.310 nan 4.420 nan 0.000 0.221 168 P C 0.720 178.032 177.300 0.021 0.000 1.150 168 P CA 2.297 65.451 63.100 0.089 0.000 0.800 168 P CB 0.226 31.888 31.700 -0.064 0.000 0.787 169 A N -1.434 121.227 122.820 -0.264 0.000 2.608 169 A HA 0.636 4.957 4.320 0.001 0.000 0.292 169 A C -1.088 175.832 177.584 -1.106 0.000 1.066 169 A CA -0.378 51.137 52.037 -0.871 0.000 0.676 169 A CB 0.501 19.178 19.000 -0.539 0.000 1.277 169 A HN 0.088 nan 8.150 nan 0.000 0.413 170 A N 0.456 122.253 122.820 -1.705 0.000 2.540 170 A HA 0.476 4.796 4.320 0.001 0.000 0.239 170 A C 0.671 177.862 177.584 -0.654 0.000 1.061 170 A CA 1.146 52.482 52.037 -1.169 0.000 0.758 170 A CB -0.717 17.709 19.000 -0.957 0.000 0.991 170 A HN 1.458 nan 8.150 nan 0.000 0.502 171 E N 0.709 120.578 120.200 -0.552 0.000 2.722 171 E HA -0.262 4.089 4.350 0.001 0.000 0.265 171 E C 1.226 177.627 176.600 -0.332 0.000 1.081 171 E CA 0.708 56.826 56.400 -0.469 0.000 0.781 171 E CB -2.014 27.417 29.700 -0.447 0.000 1.372 171 E HN 1.047 nan 8.360 nan 0.000 0.423 172 S N -0.527 114.984 115.700 -0.315 0.000 2.423 172 S HA -0.129 4.341 4.470 0.001 0.000 0.231 172 S C 0.789 175.343 174.600 -0.077 0.000 1.014 172 S CA 0.678 58.728 58.200 -0.250 0.000 0.965 172 S CB 0.205 63.184 63.200 -0.368 0.000 0.785 172 S HN 0.195 nan 8.310 nan 0.000 0.495 173 E N 1.602 121.757 120.200 -0.074 0.000 2.259 173 E HA 0.316 4.666 4.350 0.001 0.000 0.281 173 E C 0.411 176.980 176.600 -0.052 0.000 1.027 173 E CA -0.297 56.103 56.400 0.000 0.000 0.838 173 E CB 1.075 30.757 29.700 -0.030 0.000 1.066 173 E HN 0.358 nan 8.360 nan 0.000 0.401 174 K N 1.756 122.167 120.400 0.019 0.000 2.152 174 K HA -0.204 4.117 4.320 0.001 0.000 0.206 174 K C 1.330 177.897 176.600 -0.056 0.000 1.048 174 K CA 1.443 57.723 56.287 -0.012 0.000 0.933 174 K CB 0.163 32.680 32.500 0.029 0.000 0.721 174 K HN 0.341 nan 8.250 nan 0.000 0.447 175 E N -0.317 119.845 120.200 -0.063 0.000 2.072 175 E HA -0.142 4.209 4.350 0.001 0.000 0.191 175 E C 2.111 178.628 176.600 -0.138 0.000 0.985 175 E CA 1.908 58.250 56.400 -0.096 0.000 0.801 175 E CB -0.294 29.339 29.700 -0.111 0.000 0.750 175 E HN 0.446 nan 8.360 nan 0.000 0.452 176 T N -0.878 113.542 114.554 -0.223 0.000 2.896 176 T HA -0.063 4.288 4.350 0.001 0.000 0.263 176 T C 1.870 176.326 174.700 -0.407 0.000 1.050 176 T CA 1.092 62.958 62.100 -0.391 0.000 1.140 176 T CB -0.120 68.295 68.868 -0.756 0.000 0.877 176 T HN 0.041 nan 8.240 nan 0.000 0.457 177 K N 1.657 121.868 120.400 -0.315 0.000 2.097 177 K HA 0.046 4.367 4.320 0.001 0.000 0.206 177 K C 2.563 179.087 176.600 -0.127 0.000 1.049 177 K CA 1.169 57.310 56.287 -0.243 0.000 0.933 177 K CB -0.611 31.780 32.500 -0.182 0.000 0.717 177 K HN 0.385 nan 8.250 nan 0.000 0.442 178 A N 1.463 124.239 122.820 -0.074 0.000 1.933 178 A HA -0.135 4.186 4.320 0.001 0.000 0.218 178 A C 2.115 179.743 177.584 0.074 0.000 1.175 178 A CA 1.351 53.391 52.037 0.004 0.000 0.628 178 A CB -0.558 18.442 19.000 0.000 0.000 0.814 178 A HN 0.456 nan 8.150 nan 0.000 0.444 179 L N -0.890 120.373 121.223 0.067 0.000 2.072 179 L HA -0.036 4.305 4.340 0.001 0.000 0.205 179 L C 2.765 179.716 176.870 0.136 0.000 1.079 179 L CA 1.456 56.398 54.840 0.171 0.000 0.752 179 L CB -0.341 41.880 42.059 0.270 0.000 0.906 179 L HN 0.351 nan 8.230 nan 0.000 0.436 180 A N -0.423 122.388 122.820 -0.015 0.000 1.902 180 A HA -0.233 4.087 4.320 0.001 0.000 0.217 180 A C 1.888 179.515 177.584 0.071 0.000 1.181 180 A CA 1.883 53.815 52.037 -0.174 0.000 0.623 180 A CB -0.721 17.915 19.000 -0.606 0.000 0.818 180 A HN 0.502 nan 8.150 nan 0.000 0.443 181 D N -1.069 119.354 120.400 0.039 0.000 2.123 181 D HA -0.150 4.491 4.640 0.001 0.000 0.196 181 D C 1.596 177.960 176.300 0.106 0.000 0.992 181 D CA 1.278 55.320 54.000 0.069 0.000 0.833 181 D CB -0.423 40.404 40.800 0.046 0.000 0.954 181 D HN 0.488 nan 8.370 nan 0.000 0.455 182 F N 0.987 120.954 119.950 0.028 0.000 2.146 182 F HA -0.079 4.448 4.527 0.001 0.000 0.298 182 F C 2.196 177.999 175.800 0.004 0.000 1.096 182 F CA 1.065 59.079 58.000 0.023 0.000 1.275 182 F CB -0.104 38.932 39.000 0.060 0.000 1.008 182 F HN -0.127 nan 8.300 nan 0.000 0.480 183 I N -0.181 120.480 120.570 0.152 0.000 2.286 183 I HA -0.240 3.931 4.170 0.001 0.000 0.245 183 I C 2.497 178.629 176.117 0.025 0.000 1.104 183 I CA 1.018 62.353 61.300 0.059 0.000 1.397 183 I CB -0.454 37.612 38.000 0.110 0.000 1.072 183 I HN 0.033 nan 8.210 nan 0.000 0.417 184 R N 0.583 121.165 120.500 0.136 0.000 2.091 184 R HA -0.237 4.103 4.340 0.001 0.000 0.238 184 R C 2.083 178.365 176.300 -0.030 0.000 1.136 184 R CA 2.076 58.222 56.100 0.077 0.000 0.959 184 R CB -0.483 29.901 30.300 0.140 0.000 0.856 184 R HN 0.343 nan 8.270 nan 0.000 0.437 185 N N 0.471 119.114 118.700 -0.095 0.000 2.244 185 N HA -0.112 4.629 4.740 0.001 0.000 0.183 185 N C 0.705 176.104 175.510 -0.186 0.000 1.016 185 N CA 1.118 54.080 53.050 -0.147 0.000 0.866 185 N CB 0.287 38.657 38.487 -0.195 0.000 0.980 185 N HN -0.082 nan 8.380 nan 0.000 0.430 186 K N 0.258 120.501 120.400 -0.261 0.000 2.437 186 K HA 0.108 4.429 4.320 0.001 0.000 0.205 186 K C 0.925 177.484 176.600 -0.068 0.000 1.026 186 K CA -0.236 55.935 56.287 -0.194 0.000 1.153 186 K CB 0.119 32.424 32.500 -0.324 0.000 0.863 186 K HN 0.179 nan 8.250 nan 0.000 0.502 187 L N 1.929 123.113 121.223 -0.064 0.000 2.042 187 L HA -0.161 4.180 4.340 0.001 0.000 0.210 187 L C 1.609 178.465 176.870 -0.023 0.000 1.076 187 L CA 1.872 56.687 54.840 -0.042 0.000 0.749 187 L CB -0.781 41.241 42.059 -0.061 0.000 0.893 187 L HN 0.179 nan 8.230 nan 0.000 0.432 188 S N -0.689 114.996 115.700 -0.026 0.000 2.889 188 S HA -0.026 4.445 4.470 0.001 0.000 0.235 188 S C 0.789 175.373 174.600 -0.026 0.000 0.978 188 S CA -0.354 57.832 58.200 -0.023 0.000 1.010 188 S CB -1.866 61.322 63.200 -0.020 0.000 0.799 188 S HN 0.335 nan 8.310 nan 0.000 0.534 189 I N 0.854 121.482 120.570 0.096 0.000 2.749 189 I HA -0.261 3.910 4.170 0.001 0.000 0.127 189 I C 0.967 177.155 176.117 0.117 0.000 0.884 189 I CA 0.211 61.617 61.300 0.177 0.000 2.785 189 I CB 0.040 38.188 38.000 0.247 0.000 0.569 189 I HN 0.299 nan 8.210 nan 0.000 0.352 190 K N 4.674 125.146 120.400 0.120 0.000 2.348 190 K HA 0.449 4.769 4.320 0.001 0.000 0.194 190 K C 0.388 177.242 176.600 0.424 0.000 1.052 190 K CA 0.875 57.234 56.287 0.119 0.000 1.004 190 K CB 0.671 33.147 32.500 -0.039 0.000 0.873 190 K HN 0.688 nan 8.250 nan 0.000 0.523 191 A N 0.549 123.605 122.820 0.393 0.000 2.475 191 A HA 0.602 4.922 4.320 0.001 0.000 0.301 191 A C -1.958 175.924 177.584 0.496 0.000 1.059 191 A CA -0.629 51.692 52.037 0.474 0.000 0.710 191 A CB 1.234 20.513 19.000 0.465 0.000 1.288 191 A HN 0.142 nan 8.150 nan 0.000 0.408 192 Y N 1.949 122.465 120.300 0.360 0.000 2.338 192 Y HA 0.706 5.257 4.550 0.001 0.000 0.333 192 Y C -1.545 174.595 175.900 0.399 0.000 0.968 192 Y CA -0.966 57.361 58.100 0.378 0.000 1.123 192 Y CB 1.361 39.977 38.460 0.261 0.000 1.165 192 Y HN 0.588 nan 8.280 nan 0.000 0.452 193 L N 6.105 127.213 121.223 -0.191 0.000 2.381 193 L HA 0.581 4.922 4.340 0.001 0.000 0.274 193 L C -0.494 176.243 176.870 -0.222 0.000 0.988 193 L CA -0.846 53.986 54.840 -0.013 0.000 0.824 193 L CB 2.243 44.450 42.059 0.247 0.000 1.263 193 L HN 0.641 nan 8.230 nan 0.000 0.410 194 T N 4.137 118.647 114.554 -0.073 0.000 2.840 194 T HA 0.599 4.949 4.350 0.001 0.000 0.287 194 T C -0.681 174.191 174.700 0.286 0.000 0.991 194 T CA -0.432 61.680 62.100 0.020 0.000 0.964 194 T CB 0.676 69.506 68.868 -0.063 0.000 0.954 194 T HN 0.260 nan 8.240 nan 0.000 0.438 195 I N 6.225 126.955 120.570 0.268 0.000 2.321 195 I HA 0.450 4.621 4.170 0.001 0.000 0.291 195 I C 0.668 176.934 176.117 0.248 0.000 0.998 195 I CA -0.525 60.961 61.300 0.311 0.000 1.227 195 I CB 0.770 38.932 38.000 0.269 0.000 1.368 195 I HN 0.713 nan 8.210 nan 0.000 0.466 196 H N 3.302 122.513 119.070 0.235 0.000 2.869 196 H HA 0.710 5.267 4.556 0.001 0.000 0.342 196 H C -0.396 175.102 175.328 0.283 0.000 1.250 196 H CA -0.642 55.563 56.048 0.263 0.000 1.217 196 H CB 2.639 32.532 29.762 0.218 0.000 1.917 196 H HN 0.624 nan 8.280 nan 0.000 0.586 197 S N -0.037 115.947 115.700 0.473 0.000 2.596 197 S HA 0.494 4.965 4.470 0.001 0.000 0.270 197 S C -1.434 173.435 174.600 0.448 0.000 1.155 197 S CA -0.860 57.587 58.200 0.412 0.000 0.827 197 S CB 1.768 65.227 63.200 0.432 0.000 1.130 197 S HN 0.634 nan 8.310 nan 0.000 0.467 198 Y N -0.658 119.734 120.300 0.154 0.000 2.730 198 Y HA 0.887 5.437 4.550 0.001 0.000 0.325 198 Y C 0.880 176.751 175.900 -0.048 0.000 1.132 198 Y CA -0.433 57.677 58.100 0.017 0.000 1.206 198 Y CB 1.028 39.426 38.460 -0.103 0.000 1.390 198 Y HN 1.585 nan 8.280 nan 0.000 0.555 199 S N -2.400 113.337 115.700 0.063 0.000 2.997 199 S HA -0.193 4.277 4.470 0.001 0.000 0.191 199 S C -0.335 174.144 174.600 -0.202 0.000 1.226 199 S CA 0.033 58.197 58.200 -0.061 0.000 0.989 199 S CB -2.193 60.874 63.200 -0.222 0.000 1.119 199 S HN 1.003 nan 8.310 nan 0.000 0.687 200 Q N 0.661 120.245 119.800 -0.359 0.000 2.451 200 Q HA -0.087 4.253 4.340 0.001 0.000 0.334 200 Q C -0.537 174.915 176.000 -0.913 0.000 1.462 200 Q CA 1.604 56.802 55.803 -1.009 0.000 0.876 200 Q CB -1.537 26.758 28.738 -0.737 0.000 1.125 200 Q HN 0.838 nan 8.270 nan 0.000 0.358 201 M N 0.683 119.971 119.600 -0.519 0.000 2.593 201 M HA 0.645 5.125 4.480 0.001 0.000 0.290 201 M C -0.706 175.663 176.300 0.114 0.000 1.244 201 M CA -0.707 54.529 55.300 -0.107 0.000 0.857 201 M CB 2.469 34.981 32.600 -0.147 0.000 1.738 201 M HN 0.337 nan 8.290 nan 0.000 0.461 202 M N 2.861 122.510 119.600 0.082 0.000 2.142 202 M HA 0.607 5.088 4.480 0.001 0.000 0.299 202 M C -2.132 174.127 176.300 -0.068 0.000 0.960 202 M CA -0.454 54.742 55.300 -0.173 0.000 0.920 202 M CB 1.213 33.643 32.600 -0.283 0.000 1.541 202 M HN 0.691 nan 8.290 nan 0.000 0.429 203 I N 5.293 125.800 120.570 -0.105 0.000 2.569 203 I HA 0.529 4.700 4.170 0.001 0.000 0.296 203 I C -1.114 175.001 176.117 -0.003 0.000 1.028 203 I CA -0.576 60.636 61.300 -0.147 0.000 1.082 203 I CB 2.034 39.896 38.000 -0.230 0.000 1.264 203 I HN 0.641 nan 8.210 nan 0.000 0.429 204 Y N 3.442 123.698 120.300 -0.073 0.000 2.662 204 Y HA 0.807 5.357 4.550 0.001 0.000 0.335 204 Y C -2.918 172.759 175.900 -0.372 0.000 1.066 204 Y CA -3.705 54.237 58.100 -0.264 0.000 1.116 204 Y CB -0.284 37.996 38.460 -0.301 0.000 1.308 204 Y HN 0.245 nan 8.280 nan 0.000 0.502 205 P HA 0.076 nan 4.420 nan 0.000 0.268 205 P C -1.497 175.533 177.300 -0.450 0.000 1.208 205 P CA 0.501 63.176 63.100 -0.708 0.000 0.777 205 P CB 0.230 31.009 31.700 -1.535 0.000 0.875 206 Y N -0.224 119.896 120.300 -0.301 0.000 2.468 206 Y HA 0.300 4.850 4.550 0.001 0.000 0.342 206 Y C 1.528 177.218 175.900 -0.350 0.000 1.021 206 Y CA 0.157 58.032 58.100 -0.375 0.000 1.079 206 Y CB 1.924 40.065 38.460 -0.531 0.000 1.226 206 Y HN 0.241 nan 8.280 nan 0.000 0.460 207 S N 0.261 115.893 115.700 -0.113 0.000 2.497 207 S HA -0.072 4.399 4.470 0.001 0.000 0.218 207 S C 1.220 175.784 174.600 -0.060 0.000 1.023 207 S CA 0.061 58.194 58.200 -0.111 0.000 0.913 207 S CB -0.063 63.106 63.200 -0.051 0.000 0.800 207 S HN 0.781 nan 8.310 nan 0.000 0.505 208 Y N 1.314 121.627 120.300 0.021 0.000 2.546 208 Y HA 0.691 5.241 4.550 0.001 0.000 0.287 208 Y C 0.349 176.200 175.900 -0.082 0.000 1.158 208 Y CA -0.296 57.800 58.100 -0.007 0.000 1.307 208 Y CB -0.294 38.207 38.460 0.068 0.000 1.036 208 Y HN 0.168 nan 8.280 nan 0.000 0.532 209 A N -1.076 121.538 122.820 -0.345 0.000 2.581 209 A HA 0.513 4.834 4.320 0.001 0.000 0.290 209 A C -1.100 176.261 177.584 -0.373 0.000 1.119 209 A CA -0.861 50.999 52.037 -0.295 0.000 0.670 209 A CB -0.146 18.717 19.000 -0.228 0.000 1.280 209 A HN 0.158 nan 8.150 nan 0.000 0.425 210 Y N 0.957 121.199 120.300 -0.095 0.000 2.466 210 Y HA 0.104 4.655 4.550 0.001 0.000 0.272 210 Y C 1.494 177.355 175.900 -0.065 0.000 1.169 210 Y CA 0.761 58.822 58.100 -0.066 0.000 1.285 210 Y CB 0.093 38.527 38.460 -0.043 0.000 1.078 210 Y HN 0.661 nan 8.280 nan 0.000 0.523 211 K N 0.883 121.274 120.400 -0.016 0.000 2.286 211 K HA 0.261 4.581 4.320 0.001 0.000 0.256 211 K C -0.711 175.929 176.600 0.068 0.000 0.999 211 K CA -0.037 56.227 56.287 -0.038 0.000 0.908 211 K CB 0.605 32.994 32.500 -0.185 0.000 0.981 211 K HN 0.113 nan 8.250 nan 0.000 0.500 212 L N 0.660 121.951 121.223 0.113 0.000 2.333 212 L HA 0.420 4.761 4.340 0.001 0.000 0.269 212 L C 0.630 177.639 176.870 0.231 0.000 1.010 212 L CA -1.218 53.727 54.840 0.175 0.000 0.818 212 L CB 1.982 44.108 42.059 0.111 0.000 1.306 212 L HN 0.956 nan 8.230 nan 0.000 0.430 213 G N 0.069 108.974 108.800 0.174 0.000 2.594 213 G HA2 0.170 4.131 3.960 0.001 0.000 0.243 213 G HA3 0.170 4.131 3.960 0.001 0.000 0.243 213 G C 0.750 175.747 174.900 0.162 0.000 1.229 213 G CA -0.149 45.082 45.100 0.218 0.000 0.843 213 G HN 0.897 nan 8.290 nan 0.000 0.578 214 E N -0.052 120.256 120.200 0.181 0.000 2.160 214 E HA -0.213 4.137 4.350 0.001 0.000 0.195 214 E C 1.640 178.267 176.600 0.045 0.000 0.991 214 E CA 1.630 58.079 56.400 0.082 0.000 0.810 214 E CB -0.264 29.460 29.700 0.041 0.000 0.742 214 E HN 0.621 nan 8.360 nan 0.000 0.466 215 N N 0.215 118.948 118.700 0.055 0.000 2.461 215 N HA -0.050 4.691 4.740 0.001 0.000 0.188 215 N C 1.375 176.857 175.510 -0.047 0.000 1.134 215 N CA 0.168 53.216 53.050 -0.003 0.000 0.878 215 N CB -0.137 38.352 38.487 0.003 0.000 0.972 215 N HN 0.302 nan 8.380 nan 0.000 0.456 216 N N 1.254 119.933 118.700 -0.035 0.000 2.061 216 N HA -0.200 4.541 4.740 0.001 0.000 0.193 216 N C 1.651 177.096 175.510 -0.108 0.000 1.030 216 N CA 1.375 54.379 53.050 -0.078 0.000 0.856 216 N CB -0.012 38.489 38.487 0.023 0.000 1.023 216 N HN 0.233 nan 8.380 nan 0.000 0.424 217 A N 1.072 123.870 122.820 -0.037 0.000 1.902 217 A HA -0.182 4.138 4.320 0.001 0.000 0.217 217 A C 2.103 179.661 177.584 -0.044 0.000 1.181 217 A CA 1.613 53.638 52.037 -0.019 0.000 0.623 217 A CB -0.714 18.294 19.000 0.014 0.000 0.818 217 A HN 0.621 nan 8.150 nan 0.000 0.443 218 E N -0.107 120.072 120.200 -0.035 0.000 2.072 218 E HA -0.148 4.203 4.350 0.001 0.000 0.191 218 E C 1.950 178.497 176.600 -0.089 0.000 0.985 218 E CA 1.020 57.414 56.400 -0.010 0.000 0.801 218 E CB -0.206 29.541 29.700 0.078 0.000 0.750 218 E HN 0.634 nan 8.360 nan 0.000 0.452 219 L N 1.222 122.332 121.223 -0.187 0.000 2.046 219 L HA -0.199 4.142 4.340 0.001 0.000 0.208 219 L C 2.762 179.349 176.870 -0.473 0.000 1.077 219 L CA 1.249 55.886 54.840 -0.338 0.000 0.747 219 L CB -0.732 40.900 42.059 -0.712 0.000 0.896 219 L HN 0.308 nan 8.230 nan 0.000 0.432 220 N N 0.436 118.842 118.700 -0.490 0.000 2.084 220 N HA -0.192 4.549 4.740 0.001 0.000 0.190 220 N C 1.864 177.303 175.510 -0.119 0.000 1.030 220 N CA 1.520 54.471 53.050 -0.165 0.000 0.849 220 N CB 0.136 38.664 38.487 0.069 0.000 1.012 220 N HN 0.314 nan 8.380 nan 0.000 0.423 221 A N 1.324 124.074 122.820 -0.117 0.000 1.902 221 A HA -0.118 4.203 4.320 0.001 0.000 0.217 221 A C 2.167 179.629 177.584 -0.204 0.000 1.181 221 A CA 0.901 52.868 52.037 -0.117 0.000 0.623 221 A CB -0.712 18.259 19.000 -0.049 0.000 0.818 221 A HN 0.373 nan 8.150 nan 0.000 0.443 222 L N -0.187 120.882 121.223 -0.257 0.000 2.046 222 L HA -0.026 4.314 4.340 0.001 0.000 0.208 222 L C 2.647 179.293 176.870 -0.373 0.000 1.077 222 L CA 2.187 56.810 54.840 -0.362 0.000 0.747 222 L CB -0.996 40.777 42.059 -0.477 0.000 0.896 222 L HN 0.339 nan 8.230 nan 0.000 0.432 223 A N -0.403 122.191 122.820 -0.376 0.000 1.883 223 A HA -0.291 4.030 4.320 0.001 0.000 0.217 223 A C 2.474 179.637 177.584 -0.702 0.000 1.186 223 A CA 2.115 53.865 52.037 -0.478 0.000 0.624 223 A CB -0.709 18.180 19.000 -0.185 0.000 0.822 223 A HN 0.522 nan 8.150 nan 0.000 0.444 224 K N -0.393 119.467 120.400 -0.900 0.000 2.032 224 K HA -0.143 4.177 4.320 0.001 0.000 0.209 224 K C 2.138 178.458 176.600 -0.467 0.000 1.048 224 K CA 1.416 57.163 56.287 -0.902 0.000 0.927 224 K CB -0.345 31.843 32.500 -0.521 0.000 0.712 224 K HN 0.378 nan 8.250 nan 0.000 0.441 225 A N 0.290 122.886 122.820 -0.374 0.000 1.930 225 A HA -0.142 4.179 4.320 0.001 0.000 0.217 225 A C 2.201 179.407 177.584 -0.630 0.000 1.175 225 A CA 2.210 54.030 52.037 -0.361 0.000 0.627 225 A CB -0.995 17.904 19.000 -0.168 0.000 0.815 225 A HN 0.608 nan 8.150 nan 0.000 0.443 226 T N -1.060 113.142 114.554 -0.587 0.000 2.985 226 T HA -0.067 4.284 4.350 0.001 0.000 0.266 226 T C 1.773 176.217 174.700 -0.426 0.000 1.076 226 T CA 1.921 63.657 62.100 -0.606 0.000 1.135 226 T CB -0.755 67.923 68.868 -0.317 0.000 0.890 226 T HN 0.676 nan 8.240 nan 0.000 0.480 227 V N -0.286 119.417 119.914 -0.352 0.000 2.548 227 V HA 0.096 4.217 4.120 0.001 0.000 0.249 227 V C 2.536 178.508 176.094 -0.203 0.000 1.055 227 V CA 1.896 64.049 62.300 -0.245 0.000 1.065 227 V CB -1.044 30.736 31.823 -0.072 0.000 0.681 227 V HN 0.473 nan 8.190 nan 0.000 0.462 228 K N 0.667 120.931 120.400 -0.227 0.000 2.026 228 K HA -0.282 4.039 4.320 0.001 0.000 0.208 228 K C 2.295 178.776 176.600 -0.199 0.000 1.048 228 K CA 2.135 58.318 56.287 -0.174 0.000 0.929 228 K CB -0.227 32.171 32.500 -0.170 0.000 0.713 228 K HN 0.566 nan 8.250 nan 0.000 0.439 229 E N 1.199 121.210 120.200 -0.315 0.000 2.085 229 E HA -0.205 4.145 4.350 0.001 0.000 0.194 229 E C 1.965 178.447 176.600 -0.197 0.000 0.994 229 E CA 1.264 57.496 56.400 -0.280 0.000 0.801 229 E CB -0.332 29.089 29.700 -0.464 0.000 0.743 229 E HN 0.407 nan 8.360 nan 0.000 0.453 230 L N -0.340 120.742 121.223 -0.235 0.000 2.046 230 L HA -0.117 4.224 4.340 0.001 0.000 0.208 230 L C 2.234 179.021 176.870 -0.138 0.000 1.077 230 L CA 1.685 56.393 54.840 -0.220 0.000 0.747 230 L CB -0.424 41.401 42.059 -0.390 0.000 0.896 230 L HN 0.276 nan 8.230 nan 0.000 0.432 231 A N -1.396 121.359 122.820 -0.109 0.000 2.121 231 A HA -0.150 4.171 4.320 0.001 0.000 0.218 231 A C 2.318 179.875 177.584 -0.046 0.000 1.154 231 A CA 1.502 53.516 52.037 -0.039 0.000 0.679 231 A CB -0.562 18.430 19.000 -0.013 0.000 0.795 231 A HN 0.515 nan 8.150 nan 0.000 0.458 232 S N -0.361 115.294 115.700 -0.075 0.000 2.374 232 S HA -0.170 4.300 4.470 0.001 0.000 0.227 232 S C 1.817 176.358 174.600 -0.098 0.000 1.037 232 S CA 1.535 59.692 58.200 -0.071 0.000 1.024 232 S CB -0.333 62.825 63.200 -0.071 0.000 0.861 232 S HN 0.593 nan 8.310 nan 0.000 0.456 233 L N -0.187 120.940 121.223 -0.159 0.000 2.034 233 L HA -0.016 4.325 4.340 0.001 0.000 0.203 233 L C 1.520 178.134 176.870 -0.427 0.000 1.074 233 L CA 1.358 55.984 54.840 -0.356 0.000 0.748 233 L CB -0.125 41.627 42.059 -0.512 0.000 0.905 233 L HN 0.404 nan 8.230 nan 0.000 0.439 234 H N -1.723 117.353 119.070 0.010 0.000 3.078 234 H HA 0.252 4.809 4.556 0.001 0.000 0.263 234 H C 1.162 176.503 175.328 0.022 0.000 1.177 234 H CA 0.684 56.741 56.048 0.016 0.000 1.128 234 H CB 0.932 30.703 29.762 0.016 0.000 1.623 234 H HN 0.441 nan 8.280 nan 0.000 0.592 235 G N 1.715 110.571 108.800 0.093 0.000 2.148 235 G HA2 -0.298 3.662 3.960 0.001 0.000 0.254 235 G HA3 -0.298 3.662 3.960 0.001 0.000 0.254 235 G C 0.365 175.321 174.900 0.093 0.000 0.981 235 G CA 0.590 45.734 45.100 0.074 0.000 0.670 235 G HN 0.336 nan 8.290 nan 0.000 0.528 236 T N 1.859 116.488 114.554 0.124 0.000 2.853 236 T HA 0.430 4.780 4.350 0.001 0.000 0.298 236 T C 0.429 175.248 174.700 0.198 0.000 0.978 236 T CA 0.308 62.507 62.100 0.164 0.000 1.152 236 T CB 0.998 69.995 68.868 0.216 0.000 0.914 236 T HN 0.347 nan 8.240 nan 0.000 0.539 237 K N 3.267 123.779 120.400 0.186 0.000 2.234 237 K HA 0.373 4.694 4.320 0.001 0.000 0.277 237 K C -0.893 175.866 176.600 0.266 0.000 1.038 237 K CA -0.762 55.637 56.287 0.186 0.000 0.888 237 K CB 0.476 33.036 32.500 0.099 0.000 1.091 237 K HN 0.534 nan 8.250 nan 0.000 0.467 238 Y N 0.585 120.914 120.300 0.048 0.000 2.409 238 Y HA 0.419 4.970 4.550 0.001 0.000 0.339 238 Y C 1.228 177.178 175.900 0.083 0.000 1.033 238 Y CA -0.970 57.165 58.100 0.059 0.000 1.094 238 Y CB 1.907 40.405 38.460 0.064 0.000 1.210 238 Y HN 0.796 nan 8.280 nan 0.000 0.456 239 T N 0.120 114.751 114.554 0.128 0.000 2.897 239 T HA 0.761 5.111 4.350 0.001 0.000 0.278 239 T C -1.184 173.598 174.700 0.137 0.000 0.981 239 T CA -0.582 61.553 62.100 0.057 0.000 0.973 239 T CB 1.582 70.394 68.868 -0.093 0.000 1.092 239 T HN 0.569 nan 8.240 nan 0.000 0.543 240 Y N -2.749 117.536 120.300 -0.025 0.000 2.624 240 Y HA 0.764 5.314 4.550 0.001 0.000 0.334 240 Y C -0.346 175.508 175.900 -0.076 0.000 1.155 240 Y CA -0.788 57.291 58.100 -0.034 0.000 1.046 240 Y CB 1.026 39.509 38.460 0.038 0.000 1.316 240 Y HN 1.243 nan 8.280 nan 0.000 0.457 241 G N 0.346 109.090 108.800 -0.093 0.000 2.341 241 G HA2 0.395 4.356 3.960 0.001 0.000 0.293 241 G HA3 0.395 4.356 3.960 0.001 0.000 0.293 241 G C -3.600 170.645 174.900 -1.092 0.000 1.298 241 G CA -1.021 43.832 45.100 -0.411 0.000 0.868 241 G HN 0.522 nan 8.290 nan 0.000 0.540 242 P HA 0.251 nan 4.420 nan 0.000 0.275 242 P C 1.190 178.225 177.300 -0.443 0.000 1.227 242 P CA 0.690 63.361 63.100 -0.715 0.000 0.781 242 P CB 1.141 32.666 31.700 -0.292 0.000 0.906 243 G N 2.814 111.381 108.800 -0.389 0.000 2.446 243 G HA2 -0.301 3.660 3.960 0.001 0.000 0.217 243 G HA3 -0.301 3.660 3.960 0.001 0.000 0.217 243 G C 1.598 176.340 174.900 -0.262 0.000 1.168 243 G CA 1.013 45.924 45.100 -0.315 0.000 0.771 243 G HN 0.569 nan 8.290 nan 0.000 0.551 244 A N 0.546 123.215 122.820 -0.253 0.000 1.917 244 A HA -0.088 4.233 4.320 0.001 0.000 0.219 244 A C 2.599 180.118 177.584 -0.109 0.000 1.182 244 A CA 3.047 54.905 52.037 -0.297 0.000 0.633 244 A CB -0.933 17.659 19.000 -0.680 0.000 0.819 244 A HN 0.605 nan 8.150 nan 0.000 0.448 245 T N -5.193 109.335 114.554 -0.043 0.000 3.037 245 T HA 0.065 4.415 4.350 0.001 0.000 0.252 245 T C 1.598 176.259 174.700 -0.064 0.000 1.073 245 T CA 1.342 63.466 62.100 0.039 0.000 1.091 245 T CB -0.068 68.842 68.868 0.070 0.000 0.935 245 T HN 0.274 nan 8.240 nan 0.000 0.488 246 T N 1.229 115.690 114.554 -0.155 0.000 2.939 246 T HA 0.386 4.737 4.350 0.001 0.000 0.254 246 T C 1.626 176.192 174.700 -0.224 0.000 1.041 246 T CA 0.506 62.489 62.100 -0.196 0.000 1.142 246 T CB 0.010 68.724 68.868 -0.257 0.000 0.874 246 T HN 0.359 nan 8.240 nan 0.000 0.452 247 I N -0.664 119.721 120.570 -0.309 0.000 3.341 247 I HA 0.302 4.472 4.170 0.001 0.000 0.243 247 I C -0.821 175.047 176.117 -0.415 0.000 1.094 247 I CA -0.088 60.918 61.300 -0.490 0.000 1.507 247 I CB 0.849 38.401 38.000 -0.747 0.000 1.441 247 I HN 0.363 nan 8.210 nan 0.000 0.465 248 Y N -1.930 118.314 120.300 -0.094 0.000 2.765 248 Y HA 0.449 4.999 4.550 0.001 0.000 0.350 248 Y C -2.994 172.846 175.900 -0.101 0.000 1.196 248 Y CA -2.235 55.823 58.100 -0.070 0.000 1.119 248 Y CB -0.484 37.943 38.460 -0.056 0.000 1.368 248 Y HN -0.177 nan 8.280 nan 0.000 0.463 249 P HA 0.399 nan 4.420 nan 0.000 0.268 249 P C -0.727 176.651 177.300 0.130 0.000 1.205 249 P CA 0.330 63.436 63.100 0.010 0.000 0.771 249 P CB 1.016 32.704 31.700 -0.019 0.000 0.858 250 A N 2.068 124.942 122.820 0.090 0.000 2.599 250 A HA 0.586 4.906 4.320 0.001 0.000 0.300 250 A C -0.197 177.464 177.584 0.127 0.000 1.151 250 A CA -0.418 51.698 52.037 0.132 0.000 0.883 250 A CB 0.077 19.226 19.000 0.248 0.000 1.480 250 A HN 0.537 nan 8.150 nan 0.000 0.401 251 A N 0.561 123.444 122.820 0.105 0.000 2.332 251 A HA 0.676 4.997 4.320 0.001 0.000 0.258 251 A C 1.497 179.171 177.584 0.151 0.000 1.087 251 A CA 0.613 52.741 52.037 0.153 0.000 0.802 251 A CB 0.021 19.060 19.000 0.064 0.000 1.042 251 A HN 2.698 nan 8.150 nan 0.000 0.489 252 G N 0.174 109.107 108.800 0.222 0.000 2.160 252 G HA2 0.092 4.053 3.960 0.001 0.000 0.244 252 G HA3 0.092 4.053 3.960 0.001 0.000 0.244 252 G C 0.644 175.780 174.900 0.394 0.000 1.022 252 G CA 0.525 45.825 45.100 0.333 0.000 0.741 252 G HN 1.810 nan 8.290 nan 0.000 0.508 253 G N -0.401 108.582 108.800 0.304 0.000 2.420 253 G HA2 0.613 4.573 3.960 0.001 0.000 0.284 253 G HA3 0.613 4.573 3.960 0.001 0.000 0.284 253 G C 1.182 176.103 174.900 0.035 0.000 1.177 253 G CA 0.798 46.009 45.100 0.185 0.000 0.841 253 G HN 1.271 nan 8.290 nan 0.000 0.527 254 S N 0.612 116.111 115.700 -0.334 0.000 2.402 254 S HA -0.159 4.311 4.470 0.001 0.000 0.229 254 S C 1.732 176.204 174.600 -0.214 0.000 1.021 254 S CA 1.661 59.417 58.200 -0.740 0.000 0.974 254 S CB -0.194 62.458 63.200 -0.913 0.000 0.800 254 S HN 0.678 nan 8.310 nan 0.000 0.484 255 D N 1.939 122.347 120.400 0.014 0.000 2.117 255 D HA -0.147 4.494 4.640 0.001 0.000 0.198 255 D C 1.199 177.530 176.300 0.052 0.000 0.982 255 D CA 1.407 55.491 54.000 0.140 0.000 0.828 255 D CB -0.887 39.978 40.800 0.107 0.000 0.967 255 D HN 0.299 nan 8.370 nan 0.000 0.464 256 D N -0.348 120.103 120.400 0.085 0.000 2.149 256 D HA -0.081 4.560 4.640 0.001 0.000 0.201 256 D C 1.699 178.172 176.300 0.289 0.000 0.972 256 D CA 0.580 54.685 54.000 0.175 0.000 0.835 256 D CB -0.658 40.399 40.800 0.428 0.000 0.966 256 D HN 0.391 nan 8.370 nan 0.000 0.476 257 W N 2.091 123.445 121.300 0.090 0.000 2.355 257 W HA -0.117 4.543 4.660 0.001 0.000 0.309 257 W C 2.307 178.823 176.519 -0.005 0.000 1.206 257 W CA 2.307 59.699 57.345 0.077 0.000 1.284 257 W CB -0.370 29.141 29.460 0.085 0.000 1.145 257 W HN -0.054 nan 8.180 nan 0.000 0.502 258 A N -0.652 122.035 122.820 -0.222 0.000 1.933 258 A HA -0.251 4.070 4.320 0.001 0.000 0.218 258 A C 1.897 179.296 177.584 -0.309 0.000 1.175 258 A CA 1.718 53.461 52.037 -0.491 0.000 0.628 258 A CB -1.585 17.113 19.000 -0.503 0.000 0.814 258 A HN 0.599 nan 8.150 nan 0.000 0.444 259 Y N 0.889 121.039 120.300 -0.250 0.000 2.200 259 Y HA -0.176 4.374 4.550 0.001 0.000 0.290 259 Y C 1.559 177.345 175.900 -0.189 0.000 1.137 259 Y CA 1.975 59.944 58.100 -0.219 0.000 1.163 259 Y CB -0.048 38.249 38.460 -0.271 0.000 0.988 259 Y HN 0.318 nan 8.280 nan 0.000 0.518 260 D N -0.387 119.976 120.400 -0.062 0.000 2.348 260 D HA -0.122 4.519 4.640 0.001 0.000 0.216 260 D C 1.686 177.823 176.300 -0.271 0.000 0.970 260 D CA 0.686 54.638 54.000 -0.080 0.000 0.889 260 D CB -0.060 40.807 40.800 0.112 0.000 0.912 260 D HN 0.483 nan 8.370 nan 0.000 0.524 261 Q N -0.611 118.911 119.800 -0.462 0.000 2.435 261 Q HA 0.099 4.439 4.340 0.001 0.000 0.207 261 Q C 1.330 177.148 176.000 -0.304 0.000 0.956 261 Q CA 0.824 56.352 55.803 -0.458 0.000 0.917 261 Q CB 0.778 29.090 28.738 -0.711 0.000 0.997 261 Q HN 0.366 nan 8.270 nan 0.000 0.497 262 G N 0.814 109.419 108.800 -0.324 0.000 2.175 262 G HA2 -0.194 3.767 3.960 0.001 0.000 0.182 262 G HA3 -0.194 3.767 3.960 0.001 0.000 0.182 262 G C 0.100 174.872 174.900 -0.213 0.000 1.003 262 G CA -0.399 44.535 45.100 -0.277 0.000 0.666 262 G HN 0.276 nan 8.290 nan 0.000 0.506 263 I N 1.555 122.004 120.570 -0.201 0.000 2.329 263 I HA 0.238 4.409 4.170 0.001 0.000 0.295 263 I C 1.786 177.811 176.117 -0.153 0.000 1.109 263 I CA -0.411 60.876 61.300 -0.022 0.000 1.297 263 I CB 0.713 38.744 38.000 0.053 0.000 1.433 263 I HN 0.077 nan 8.210 nan 0.000 0.509 264 R N 3.965 124.281 120.500 -0.306 0.000 2.189 264 R HA -0.032 4.309 4.340 0.001 0.000 0.218 264 R C -0.395 175.611 176.300 -0.490 0.000 1.074 264 R CA 0.952 56.680 56.100 -0.620 0.000 0.991 264 R CB 0.047 29.667 30.300 -1.133 0.000 0.883 264 R HN 0.457 nan 8.270 nan 0.000 0.457 265 Y N -0.320 120.047 120.300 0.112 0.000 2.587 265 Y HA 0.326 4.877 4.550 0.001 0.000 0.328 265 Y C -0.282 175.620 175.900 0.003 0.000 0.980 265 Y CA -0.885 57.241 58.100 0.044 0.000 1.272 265 Y CB 1.569 40.188 38.460 0.265 0.000 1.094 265 Y HN -0.249 nan 8.280 nan 0.000 0.503 266 S N 4.675 120.252 115.700 -0.204 0.000 2.756 266 S HA 0.771 5.242 4.470 0.001 0.000 0.303 266 S C -1.395 172.978 174.600 -0.379 0.000 1.135 266 S CA -0.405 57.770 58.200 -0.043 0.000 1.066 266 S CB -0.025 63.244 63.200 0.115 0.000 1.008 266 S HN 0.346 nan 8.310 nan 0.000 0.482 267 F N 1.792 121.838 119.950 0.160 0.000 2.551 267 F HA 0.487 5.014 4.527 0.001 0.000 0.316 267 F C 0.546 176.329 175.800 -0.028 0.000 1.089 267 F CA -0.677 57.325 58.000 0.003 0.000 0.915 267 F CB 2.372 41.302 39.000 -0.116 0.000 1.186 267 F HN 0.261 nan 8.300 nan 0.000 0.456 268 T N 3.136 117.731 114.554 0.067 0.000 2.767 268 T HA 0.495 4.846 4.350 0.001 0.000 0.284 268 T C -0.846 173.809 174.700 -0.075 0.000 0.973 268 T CA -0.317 61.795 62.100 0.019 0.000 0.996 268 T CB 0.175 68.978 68.868 -0.109 0.000 0.927 268 T HN 0.170 nan 8.240 nan 0.000 0.456 269 F N 2.330 122.356 119.950 0.128 0.000 2.404 269 F HA 0.383 4.911 4.527 0.001 0.000 0.339 269 F C 0.955 176.846 175.800 0.151 0.000 1.105 269 F CA -0.827 57.258 58.000 0.141 0.000 1.087 269 F CB 1.215 40.279 39.000 0.106 0.000 1.143 269 F HN 0.324 nan 8.300 nan 0.000 0.491 270 E N 5.053 125.414 120.200 0.269 0.000 2.145 270 E HA 0.354 4.705 4.350 0.001 0.000 0.262 270 E C -0.325 176.359 176.600 0.140 0.000 0.883 270 E CA -0.268 56.229 56.400 0.163 0.000 0.748 270 E CB 1.786 31.476 29.700 -0.017 0.000 1.140 270 E HN 0.534 nan 8.360 nan 0.000 0.417 271 L N 1.396 122.750 121.223 0.219 0.000 2.642 271 L HA 0.427 4.768 4.340 0.001 0.000 0.229 271 L C 1.260 178.213 176.870 0.139 0.000 1.179 271 L CA -0.904 54.069 54.840 0.220 0.000 0.834 271 L CB 0.277 42.465 42.059 0.214 0.000 1.515 271 L HN 0.247 nan 8.230 nan 0.000 0.512 272 R N 0.474 121.067 120.500 0.155 0.000 2.756 272 R HA -0.004 4.337 4.340 0.001 0.000 0.264 272 R C -0.684 175.704 176.300 0.146 0.000 1.026 272 R CA -0.131 56.040 56.100 0.118 0.000 1.121 272 R CB 0.224 30.592 30.300 0.115 0.000 0.999 272 R HN 0.626 nan 8.270 nan 0.000 0.449 273 D N -0.756 119.688 120.400 0.074 0.000 2.489 273 D HA 0.028 4.669 4.640 0.001 0.000 0.232 273 D C 0.750 177.085 176.300 0.059 0.000 1.230 273 D CA -0.260 53.761 54.000 0.035 0.000 1.101 273 D CB -0.342 40.471 40.800 0.021 0.000 1.198 273 D HN 0.476 nan 8.370 nan 0.000 0.611 274 T N -5.289 109.271 114.554 0.009 0.000 3.134 274 T HA 0.534 4.885 4.350 0.001 0.000 0.260 274 T C 1.182 175.900 174.700 0.030 0.000 1.027 274 T CA 0.286 62.424 62.100 0.063 0.000 0.913 274 T CB -0.063 68.810 68.868 0.008 0.000 1.046 274 T HN 0.917 nan 8.240 nan 0.000 0.553 275 G N 1.610 110.270 108.800 -0.234 0.000 2.367 275 G HA2 -0.192 3.768 3.960 0.001 0.000 0.181 275 G HA3 -0.192 3.768 3.960 0.001 0.000 0.181 275 G C 0.871 175.558 174.900 -0.356 0.000 1.000 275 G CA 0.184 45.051 45.100 -0.388 0.000 0.693 275 G HN 0.461 nan 8.290 nan 0.000 0.480 276 R N -0.476 119.851 120.500 -0.288 0.000 2.070 276 R HA 0.009 4.349 4.340 0.001 0.000 0.233 276 R C 1.950 177.918 176.300 -0.554 0.000 1.137 276 R CA 2.168 58.042 56.100 -0.377 0.000 0.945 276 R CB -0.204 29.888 30.300 -0.348 0.000 0.845 276 R HN 0.505 nan 8.270 nan 0.000 0.430 277 Y N -1.008 119.167 120.300 -0.208 0.000 2.524 277 Y HA 0.257 4.808 4.550 0.001 0.000 0.270 277 Y C 1.605 177.314 175.900 -0.319 0.000 1.094 277 Y CA 0.263 58.252 58.100 -0.185 0.000 1.276 277 Y CB 0.584 38.983 38.460 -0.103 0.000 1.130 277 Y HN 0.440 nan 8.280 nan 0.000 0.536 278 G N 1.202 109.682 108.800 -0.533 0.000 2.596 278 G HA2 -0.401 3.560 3.960 0.001 0.000 0.304 278 G HA3 -0.401 3.560 3.960 0.001 0.000 0.304 278 G C 0.691 175.252 174.900 -0.566 0.000 1.189 278 G CA 0.765 45.099 45.100 -1.277 0.000 0.986 278 G HN 0.205 nan 8.290 nan 0.000 0.548 279 F N 1.101 121.049 119.950 -0.004 0.000 2.365 279 F HA 0.226 4.754 4.527 0.001 0.000 0.300 279 F C 2.276 178.050 175.800 -0.044 0.000 1.090 279 F CA 1.134 59.206 58.000 0.119 0.000 1.408 279 F CB -0.303 38.830 39.000 0.221 0.000 1.060 279 F HN 0.175 nan 8.300 nan 0.000 0.534 280 L N 1.102 122.392 121.223 0.113 0.000 2.939 280 L HA 0.147 4.488 4.340 0.001 0.000 0.239 280 L C 0.019 176.922 176.870 0.055 0.000 1.325 280 L CA -0.583 54.260 54.840 0.005 0.000 1.170 280 L CB -0.659 41.430 42.059 0.050 0.000 1.538 280 L HN -0.006 nan 8.230 nan 0.000 0.452 281 L N 2.548 123.828 121.223 0.094 0.000 2.559 281 L HA 0.136 4.477 4.340 0.001 0.000 0.274 281 L C -1.984 174.951 176.870 0.109 0.000 1.205 281 L CA -0.800 54.102 54.840 0.104 0.000 0.907 281 L CB 0.060 42.240 42.059 0.203 0.000 1.153 281 L HN -0.017 nan 8.230 nan 0.000 0.490 282 P HA 0.073 nan 4.420 nan 0.000 0.271 282 P C 0.160 177.442 177.300 -0.030 0.000 1.218 282 P CA -0.168 62.848 63.100 -0.140 0.000 0.780 282 P CB 0.522 31.983 31.700 -0.399 0.000 0.901 283 E N 0.927 121.107 120.200 -0.033 0.000 2.171 283 E HA -0.202 4.148 4.350 0.001 0.000 0.197 283 E C 1.683 178.194 176.600 -0.148 0.000 0.997 283 E CA 1.769 58.052 56.400 -0.195 0.000 0.810 283 E CB -0.247 29.352 29.700 -0.168 0.000 0.738 283 E HN 0.546 nan 8.360 nan 0.000 0.467 284 S N 0.430 116.066 115.700 -0.107 0.000 2.469 284 S HA -0.162 4.309 4.470 0.001 0.000 0.238 284 S C 1.703 176.246 174.600 -0.095 0.000 0.998 284 S CA 0.801 58.947 58.200 -0.090 0.000 0.957 284 S CB -0.009 63.142 63.200 -0.081 0.000 0.764 284 S HN 0.242 nan 8.310 nan 0.000 0.514 285 Q N -0.101 119.639 119.800 -0.100 0.000 2.360 285 Q HA 0.345 4.686 4.340 0.001 0.000 0.202 285 Q C 1.575 177.524 176.000 -0.086 0.000 0.915 285 Q CA -0.022 55.728 55.803 -0.088 0.000 0.943 285 Q CB -0.114 28.587 28.738 -0.061 0.000 1.064 285 Q HN 0.616 nan 8.270 nan 0.000 0.511 286 I N 0.595 121.104 120.570 -0.101 0.000 2.163 286 I HA -0.341 3.830 4.170 0.001 0.000 0.243 286 I C 2.617 178.595 176.117 -0.231 0.000 1.085 286 I CA 1.340 62.576 61.300 -0.108 0.000 1.347 286 I CB -0.237 37.677 38.000 -0.143 0.000 1.044 286 I HN 0.192 nan 8.210 nan 0.000 0.408 287 R N 1.249 121.599 120.500 -0.251 0.000 2.080 287 R HA -0.213 4.127 4.340 0.001 0.000 0.236 287 R C 2.387 178.424 176.300 -0.438 0.000 1.137 287 R CA 1.925 57.745 56.100 -0.468 0.000 0.943 287 R CB -0.378 29.854 30.300 -0.113 0.000 0.846 287 R HN 0.350 nan 8.270 nan 0.000 0.431 288 A N 0.144 122.816 122.820 -0.247 0.000 1.902 288 A HA -0.143 4.177 4.320 0.001 0.000 0.217 288 A C 2.233 179.750 177.584 -0.112 0.000 1.181 288 A CA 2.102 54.007 52.037 -0.221 0.000 0.623 288 A CB -1.000 17.738 19.000 -0.437 0.000 0.818 288 A HN 0.532 nan 8.150 nan 0.000 0.443 289 T N -0.670 113.811 114.554 -0.120 0.000 2.684 289 T HA -0.212 4.138 4.350 0.001 0.000 0.267 289 T C 1.922 176.565 174.700 -0.095 0.000 1.036 289 T CA 1.712 63.785 62.100 -0.044 0.000 1.148 289 T CB -0.716 68.158 68.868 0.010 0.000 0.863 289 T HN 0.580 nan 8.240 nan 0.000 0.436 290 C N 1.225 120.375 119.300 -0.250 0.000 2.440 290 C HA -0.002 4.459 4.460 0.001 0.000 0.278 290 C C 2.775 177.608 174.990 -0.261 0.000 1.295 290 C CA 0.244 59.093 59.018 -0.282 0.000 1.738 290 C CB -1.011 26.215 27.740 -0.856 0.000 1.987 290 C HN 0.623 nan 8.230 nan 0.000 0.492 291 E N 0.999 120.984 120.200 -0.359 0.000 2.038 291 E HA -0.249 4.102 4.350 0.001 0.000 0.195 291 E C 2.258 178.938 176.600 0.134 0.000 1.000 291 E CA 1.732 58.135 56.400 0.006 0.000 0.803 291 E CB -0.278 29.473 29.700 0.084 0.000 0.750 291 E HN 0.801 nan 8.360 nan 0.000 0.448 292 E N 0.283 120.530 120.200 0.079 0.000 2.106 292 E HA -0.147 4.204 4.350 0.001 0.000 0.192 292 E C 1.900 178.476 176.600 -0.039 0.000 0.984 292 E CA 1.501 57.920 56.400 0.032 0.000 0.806 292 E CB -0.293 29.443 29.700 0.061 0.000 0.750 292 E HN 0.031 nan 8.360 nan 0.000 0.458 293 T N 0.767 115.268 114.554 -0.088 0.000 2.788 293 T HA -0.134 4.217 4.350 0.001 0.000 0.268 293 T C 1.296 175.957 174.700 -0.064 0.000 1.044 293 T CA 1.258 63.172 62.100 -0.310 0.000 1.139 293 T CB -0.469 67.943 68.868 -0.761 0.000 0.867 293 T HN 0.228 nan 8.240 nan 0.000 0.454 294 F N 1.751 121.830 119.950 0.214 0.000 2.126 294 F HA -0.042 4.485 4.527 0.001 0.000 0.299 294 F C 1.897 177.817 175.800 0.199 0.000 1.096 294 F CA 1.009 59.246 58.000 0.395 0.000 1.255 294 F CB -0.457 38.788 39.000 0.408 0.000 0.997 294 F HN 0.062 nan 8.300 nan 0.000 0.479 295 L N -0.433 120.877 121.223 0.144 0.000 2.083 295 L HA -0.230 4.111 4.340 0.001 0.000 0.209 295 L C 2.748 179.591 176.870 -0.045 0.000 1.083 295 L CA 1.171 56.030 54.840 0.031 0.000 0.752 295 L CB -1.172 40.911 42.059 0.040 0.000 0.899 295 L HN 0.252 nan 8.230 nan 0.000 0.433 296 A N 0.148 122.904 122.820 -0.107 0.000 1.898 296 A HA -0.154 4.167 4.320 0.001 0.000 0.216 296 A C 2.117 179.654 177.584 -0.079 0.000 1.181 296 A CA 1.216 53.174 52.037 -0.131 0.000 0.620 296 A CB -0.379 18.476 19.000 -0.243 0.000 0.819 296 A HN 0.250 nan 8.150 nan 0.000 0.442 297 I N -0.019 120.461 120.570 -0.150 0.000 2.252 297 I HA -0.174 3.996 4.170 0.001 0.000 0.245 297 I C 2.302 178.430 176.117 0.018 0.000 1.102 297 I CA 1.719 62.978 61.300 -0.069 0.000 1.385 297 I CB -1.264 36.729 38.000 -0.012 0.000 1.064 297 I HN 0.397 nan 8.210 nan 0.000 0.414 298 K N 0.288 120.608 120.400 -0.133 0.000 2.032 298 K HA -0.267 4.054 4.320 0.001 0.000 0.209 298 K C 2.431 179.064 176.600 0.055 0.000 1.048 298 K CA 1.689 57.916 56.287 -0.099 0.000 0.927 298 K CB -0.384 31.948 32.500 -0.279 0.000 0.712 298 K HN 0.186 nan 8.250 nan 0.000 0.441 299 Y N 0.589 120.863 120.300 -0.043 0.000 2.181 299 Y HA -0.232 4.319 4.550 0.001 0.000 0.288 299 Y C 1.858 177.777 175.900 0.032 0.000 1.146 299 Y CA 1.473 59.569 58.100 -0.008 0.000 1.164 299 Y CB -0.099 38.332 38.460 -0.049 0.000 0.982 299 Y HN -0.147 nan 8.280 nan 0.000 0.515 300 V N 0.103 120.133 119.914 0.194 0.000 2.358 300 V HA -0.311 3.810 4.120 0.001 0.000 0.246 300 V C 2.624 178.802 176.094 0.141 0.000 1.047 300 V CA 1.709 64.092 62.300 0.137 0.000 1.035 300 V CB -1.497 30.415 31.823 0.148 0.000 0.658 300 V HN 0.550 nan 8.190 nan 0.000 0.452 301 A N -0.355 122.574 122.820 0.183 0.000 1.877 301 A HA -0.221 4.100 4.320 0.001 0.000 0.216 301 A C 2.492 180.145 177.584 0.116 0.000 1.186 301 A CA 2.354 54.516 52.037 0.209 0.000 0.620 301 A CB -0.761 18.498 19.000 0.431 0.000 0.822 301 A HN 0.502 nan 8.150 nan 0.000 0.443 302 S N -1.904 113.836 115.700 0.067 0.000 2.382 302 S HA -0.161 4.310 4.470 0.001 0.000 0.228 302 S C 1.794 176.383 174.600 -0.018 0.000 1.027 302 S CA 1.412 59.611 58.200 -0.001 0.000 0.991 302 S CB -0.547 62.614 63.200 -0.065 0.000 0.823 302 S HN 0.683 nan 8.310 nan 0.000 0.469 303 Y N 2.155 122.356 120.300 -0.165 0.000 2.181 303 Y HA -0.171 4.379 4.550 0.001 0.000 0.288 303 Y C 2.194 178.091 175.900 -0.005 0.000 1.146 303 Y CA 1.228 59.256 58.100 -0.120 0.000 1.164 303 Y CB -0.347 37.954 38.460 -0.264 0.000 0.982 303 Y HN 0.021 nan 8.280 nan 0.000 0.515 304 V N 0.496 120.467 119.914 0.094 0.000 2.407 304 V HA -0.313 3.807 4.120 0.001 0.000 0.248 304 V C 2.425 178.551 176.094 0.054 0.000 1.055 304 V CA 1.811 64.137 62.300 0.044 0.000 1.049 304 V CB -0.677 31.200 31.823 0.090 0.000 0.662 304 V HN 0.501 nan 8.190 nan 0.000 0.455 305 L N -0.077 121.156 121.223 0.016 0.000 2.131 305 L HA -0.161 4.179 4.340 0.001 0.000 0.210 305 L C 2.301 179.137 176.870 -0.058 0.000 1.092 305 L CA 1.710 56.540 54.840 -0.016 0.000 0.759 305 L CB -0.189 41.862 42.059 -0.014 0.000 0.903 305 L HN 0.456 nan 8.230 nan 0.000 0.435 306 E N -1.713 118.420 120.200 -0.110 0.000 2.479 306 E HA -0.052 4.298 4.350 0.001 0.000 0.193 306 E C -0.138 176.143 176.600 -0.533 0.000 1.049 306 E CA 0.102 56.332 56.400 -0.284 0.000 0.870 306 E CB 0.252 29.742 29.700 -0.350 0.000 0.944 306 E HN 0.564 nan 8.360 nan 0.000 0.492 307 H N -0.173 118.802 119.070 -0.159 0.000 2.676 307 H HA 0.244 4.801 4.556 0.001 0.000 0.238 307 H C -0.469 174.989 175.328 0.217 0.000 1.276 307 H CA -0.307 55.726 56.048 -0.025 0.000 0.983 307 H CB 0.130 29.813 29.762 -0.131 0.000 2.000 307 H HN -0.073 nan 8.280 nan 0.000 0.584 308 L N 1.562 122.887 121.223 0.171 0.000 2.467 308 L HA 0.130 4.471 4.340 0.001 0.000 0.270 308 L C -0.147 176.856 176.870 0.221 0.000 1.205 308 L CA -0.054 54.870 54.840 0.140 0.000 0.828 308 L CB 0.171 42.234 42.059 0.006 0.000 1.101 308 L HN 0.391 nan 8.230 nan 0.000 0.479 1889 S N 0.000 115.705 115.700 0.008 0.000 2.498 1889 S HA 0.000 4.471 4.470 0.001 0.000 0.327 1889 S CA 0.000 58.217 58.200 0.028 0.000 1.107 1889 S CB 0.000 63.248 63.200 0.079 0.000 0.593 1889 S HN 0.000 nan 8.310 nan 0.000 0.517