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 3ge1_1_C DATA FIRST_RESID 2 DATA SEQUENCE EKYILSIDQG TTSSRAILFN QKGEIAGVAQ REFKQYFPQS GWVEHDANEI DATA SEQUENCE WTSVLAVXTE VINENDVRAD QIAGIGITNQ RETTVVWDKH TGRPIYHAIV DATA SEQUENCE WQSRQTQSIC SELKQQGYEQ TFRDKTGLLL DPYFAGTKVK WILDNVEGAR DATA SEQUENCE EKAENGDLLF GTIDTWLVWK LSGKAAHITD YSNASRTLXF NIHDLEWDDE DATA SEQUENCE LLELLTVPKN XLPEVKASSE VYGKTIDYHF YGQEVPIAGV AGDQQAALFG DATA SEQUENCE QACFERGDVK NTYGTGGFXL XNTGDKAVKS ESGLLTTIAY GIDGKVNYAL DATA SEQUENCE EGSIFVSGSA IQWLRDGLRX INSAPQSESY ATRVDSTEGV YVVPAFVGLG DATA SEQUENCE TPYWDSEARG AIFGLTRGTE KEHFIRATLE SLCYQTRDVX EAXSKDSGID DATA SEQUENCE VQSLRVDGGA VKNNFIXQFQ ADIVNTSVER PEIQETTALG AAFLAGLAVG DATA SEQUENCE FWESKDDIAK NWKLEEKFDP KXDEGEREKL YRGWKKAVEA TQVFKT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.458 176.600 -0.237 0.000 1.382 2 E CA 0.000 56.304 56.400 -0.160 0.000 0.976 2 E CB 0.000 29.572 29.700 -0.213 0.000 0.812 3 K N 0.631 120.905 120.400 -0.210 0.000 2.210 3 K HA 0.661 4.980 4.320 -0.002 0.000 0.236 3 K C -0.877 175.514 176.600 -0.349 0.000 1.016 3 K CA -0.684 55.538 56.287 -0.107 0.000 0.913 3 K CB 0.476 33.056 32.500 0.134 0.000 1.141 3 K HN 0.614 nan 8.250 nan 0.000 0.462 4 Y N -0.861 119.431 120.300 -0.014 0.000 2.615 4 Y HA 0.426 4.974 4.550 -0.002 0.000 0.341 4 Y C -0.305 175.341 175.900 -0.423 0.000 1.089 4 Y CA -1.158 56.846 58.100 -0.161 0.000 1.049 4 Y CB 1.433 39.886 38.460 -0.012 0.000 1.296 4 Y HN 0.151 nan 8.280 nan 0.000 0.470 5 I N 2.903 123.334 120.570 -0.232 0.000 2.378 5 I HA 0.252 4.421 4.170 -0.002 0.000 0.291 5 I C -0.896 175.280 176.117 0.097 0.000 0.992 5 I CA -0.707 60.466 61.300 -0.212 0.000 1.154 5 I CB 1.385 39.201 38.000 -0.307 0.000 1.315 5 I HN 0.402 nan 8.210 nan 0.000 0.448 6 L N 6.442 127.714 121.223 0.082 0.000 2.265 6 L HA 0.374 4.713 4.340 -0.002 0.000 0.288 6 L C 0.114 177.076 176.870 0.154 0.000 1.058 6 L CA 0.552 55.480 54.840 0.146 0.000 0.809 6 L CB 0.979 43.129 42.059 0.151 0.000 1.179 6 L HN 0.525 nan 8.230 nan 0.000 0.429 7 S N 6.013 121.847 115.700 0.223 0.000 2.475 7 S HA 0.649 5.118 4.470 -0.002 0.000 0.298 7 S C -0.337 174.366 174.600 0.172 0.000 1.119 7 S CA -0.442 57.880 58.200 0.204 0.000 1.085 7 S CB 1.040 64.411 63.200 0.286 0.000 1.028 7 S HN 0.492 nan 8.310 nan 0.000 0.489 8 I N 2.733 123.384 120.570 0.135 0.000 2.410 8 I HA 0.276 4.445 4.170 -0.002 0.000 0.286 8 I C -0.862 175.327 176.117 0.119 0.000 1.009 8 I CA -0.514 60.858 61.300 0.120 0.000 1.111 8 I CB 1.621 39.680 38.000 0.100 0.000 1.262 8 I HN 0.473 nan 8.210 nan 0.000 0.443 9 D N 7.053 127.531 120.400 0.130 0.000 2.454 9 D HA 0.066 4.704 4.640 -0.002 0.000 0.225 9 D C -0.327 176.056 176.300 0.139 0.000 1.081 9 D CA -0.261 53.818 54.000 0.131 0.000 0.864 9 D CB 1.167 42.053 40.800 0.143 0.000 1.040 9 D HN 0.307 nan 8.370 nan 0.000 0.517 10 Q N 3.362 123.242 119.800 0.133 0.000 2.566 10 Q HA 0.349 4.688 4.340 -0.002 0.000 0.221 10 Q C 0.046 176.169 176.000 0.205 0.000 1.195 10 Q CA -0.519 55.373 55.803 0.149 0.000 0.967 10 Q CB 0.540 29.346 28.738 0.114 0.000 1.337 10 Q HN 0.630 nan 8.270 nan 0.000 0.553 11 G N 1.456 110.407 108.800 0.252 0.000 2.588 11 G HA2 0.139 4.097 3.960 -0.002 0.000 0.278 11 G HA3 0.139 4.097 3.960 -0.002 0.000 0.278 11 G C 0.748 175.904 174.900 0.426 0.000 1.307 11 G CA -0.101 45.176 45.100 0.295 0.000 1.016 11 G HN 0.524 nan 8.290 nan 0.000 0.503 12 T N -0.462 114.365 114.554 0.455 0.000 2.821 12 T HA -0.100 4.249 4.350 -0.002 0.000 0.267 12 T C 2.432 177.270 174.700 0.231 0.000 1.046 12 T CA 2.050 64.486 62.100 0.559 0.000 1.139 12 T CB -0.235 69.052 68.868 0.699 0.000 0.871 12 T HN 0.701 nan 8.240 nan 0.000 0.454 13 T N -1.077 113.507 114.554 0.050 0.000 2.985 13 T HA 0.356 4.704 4.350 -0.002 0.000 0.254 13 T C 0.601 175.032 174.700 -0.448 0.000 1.021 13 T CA 0.040 61.941 62.100 -0.332 0.000 0.957 13 T CB 0.185 69.004 68.868 -0.083 0.000 1.047 13 T HN 0.395 nan 8.240 nan 0.000 0.511 14 S N -0.158 115.552 115.700 0.016 0.000 2.565 14 S HA 0.707 5.175 4.470 -0.002 0.000 0.269 14 S C -1.238 173.595 174.600 0.389 0.000 1.153 14 S CA -0.785 57.548 58.200 0.222 0.000 0.835 14 S CB 1.840 65.107 63.200 0.112 0.000 1.122 14 S HN 0.109 nan 8.310 nan 0.000 0.462 15 S N 0.548 116.441 115.700 0.321 0.000 2.509 15 S HA 0.749 5.218 4.470 -0.002 0.000 0.297 15 S C -0.511 174.174 174.600 0.140 0.000 1.118 15 S CA -0.876 57.442 58.200 0.198 0.000 1.074 15 S CB 0.978 64.248 63.200 0.115 0.000 1.038 15 S HN 0.670 nan 8.310 nan 0.000 0.498 16 R N 0.717 121.292 120.500 0.124 0.000 2.771 16 R HA 0.784 5.122 4.340 -0.002 0.000 0.274 16 R C -1.354 175.007 176.300 0.102 0.000 0.987 16 R CA -0.799 55.365 56.100 0.107 0.000 0.908 16 R CB 2.014 32.385 30.300 0.118 0.000 1.213 16 R HN 0.641 nan 8.270 nan 0.000 0.468 17 A N 3.090 125.962 122.820 0.086 0.000 2.359 17 A HA 0.704 5.023 4.320 -0.002 0.000 0.303 17 A C -0.837 176.794 177.584 0.079 0.000 1.066 17 A CA -0.618 51.474 52.037 0.091 0.000 0.730 17 A CB 0.785 19.828 19.000 0.072 0.000 1.211 17 A HN 0.626 nan 8.150 nan 0.000 0.439 18 I N 2.760 123.403 120.570 0.122 0.000 2.533 18 I HA 0.365 4.534 4.170 -0.002 0.000 0.290 18 I C -0.810 175.359 176.117 0.086 0.000 1.056 18 I CA -0.497 60.846 61.300 0.073 0.000 1.057 18 I CB 2.055 40.153 38.000 0.163 0.000 1.240 18 I HN 0.506 nan 8.210 nan 0.000 0.423 19 L N 5.331 126.488 121.223 -0.110 0.000 2.325 19 L HA 0.550 4.889 4.340 -0.002 0.000 0.279 19 L C -1.173 175.594 176.870 -0.171 0.000 1.054 19 L CA -0.415 54.389 54.840 -0.061 0.000 0.804 19 L CB 1.101 43.023 42.059 -0.229 0.000 1.200 19 L HN 0.377 nan 8.230 nan 0.000 0.436 20 F N 1.395 121.479 119.950 0.223 0.000 2.547 20 F HA 0.338 4.864 4.527 -0.002 0.000 0.316 20 F C 0.195 176.266 175.800 0.450 0.000 1.121 20 F CA -1.029 57.170 58.000 0.332 0.000 0.911 20 F CB 1.623 40.838 39.000 0.359 0.000 1.179 20 F HN 0.504 nan 8.300 nan 0.000 0.443 21 N N 2.053 121.119 118.700 0.610 0.000 2.458 21 N HA 0.142 4.880 4.740 -0.002 0.000 0.271 21 N C 0.700 176.531 175.510 0.535 0.000 1.210 21 N CA -0.498 52.812 53.050 0.434 0.000 0.978 21 N CB 0.588 39.261 38.487 0.310 0.000 1.206 21 N HN 0.504 nan 8.380 nan 0.000 0.536 22 Q N 0.632 120.623 119.800 0.317 0.000 2.118 22 Q HA -0.192 4.147 4.340 -0.002 0.000 0.211 22 Q C 0.995 177.290 176.000 0.492 0.000 0.998 22 Q CA 1.913 57.839 55.803 0.204 0.000 0.872 22 Q CB -0.414 28.252 28.738 -0.120 0.000 0.925 22 Q HN 0.693 nan 8.270 nan 0.000 0.414 23 K N -0.695 119.912 120.400 0.345 0.000 2.574 23 K HA 0.004 4.323 4.320 -0.002 0.000 0.193 23 K C 0.974 177.801 176.600 0.378 0.000 1.035 23 K CA 0.531 57.004 56.287 0.309 0.000 0.982 23 K CB -0.053 32.569 32.500 0.203 0.000 0.795 23 K HN 0.432 nan 8.250 nan 0.000 0.491 24 G N 1.912 111.041 108.800 0.548 0.000 2.147 24 G HA2 -0.273 3.685 3.960 -0.002 0.000 0.244 24 G HA3 -0.273 3.685 3.960 -0.002 0.000 0.244 24 G C -0.429 174.808 174.900 0.561 0.000 1.005 24 G CA 0.082 45.521 45.100 0.564 0.000 0.713 24 G HN 0.404 nan 8.290 nan 0.000 0.515 25 E N -0.923 119.543 120.200 0.443 0.000 2.250 25 E HA 0.619 4.968 4.350 -0.002 0.000 0.265 25 E C 0.457 177.104 176.600 0.079 0.000 1.033 25 E CA -1.034 55.522 56.400 0.260 0.000 0.888 25 E CB 1.357 31.160 29.700 0.172 0.000 1.151 25 E HN 0.279 nan 8.360 nan 0.000 0.412 26 I N 1.838 122.334 120.570 -0.123 0.000 2.337 26 I HA 0.086 4.255 4.170 -0.002 0.000 0.291 26 I C 0.710 176.713 176.117 -0.189 0.000 1.046 26 I CA 0.103 61.168 61.300 -0.392 0.000 1.324 26 I CB 1.067 38.867 38.000 -0.332 0.000 1.409 26 I HN 0.630 nan 8.210 nan 0.000 0.494 27 A N 5.224 127.924 122.820 -0.199 0.000 2.238 27 A HA 0.571 4.890 4.320 -0.002 0.000 0.210 27 A C 0.895 178.363 177.584 -0.194 0.000 1.179 27 A CA 0.451 52.403 52.037 -0.141 0.000 0.827 27 A CB 0.034 18.912 19.000 -0.203 0.000 0.856 27 A HN 0.874 nan 8.150 nan 0.000 0.488 28 G N -1.916 106.763 108.800 -0.203 0.000 2.384 28 G HA2 0.467 4.425 3.960 -0.002 0.000 0.300 28 G HA3 0.467 4.425 3.960 -0.002 0.000 0.300 28 G C -1.724 173.097 174.900 -0.133 0.000 1.582 28 G CA -0.145 44.862 45.100 -0.155 0.000 0.875 28 G HN 0.602 nan 8.290 nan 0.000 0.628 29 V N -0.116 119.749 119.914 -0.082 0.000 2.808 29 V HA 0.891 5.009 4.120 -0.002 0.000 0.308 29 V C 0.098 176.180 176.094 -0.020 0.000 1.099 29 V CA -0.209 62.065 62.300 -0.043 0.000 0.920 29 V CB 1.600 33.407 31.823 -0.027 0.000 1.014 29 V HN 1.976 nan 8.190 nan 0.000 0.425 30 A N 3.798 126.619 122.820 0.001 0.000 2.398 30 A HA 0.872 5.190 4.320 -0.002 0.000 0.301 30 A C -0.932 176.672 177.584 0.033 0.000 1.041 30 A CA -0.527 51.515 52.037 0.009 0.000 0.711 30 A CB 2.018 21.017 19.000 -0.001 0.000 1.240 30 A HN 0.810 nan 8.150 nan 0.000 0.420 31 Q N 0.716 120.539 119.800 0.037 0.000 2.458 31 Q HA 0.843 5.181 4.340 -0.002 0.000 0.282 31 Q C -0.989 175.045 176.000 0.058 0.000 1.106 31 Q CA -0.877 54.961 55.803 0.058 0.000 0.814 31 Q CB 1.997 30.772 28.738 0.061 0.000 1.425 31 Q HN 0.757 nan 8.270 nan 0.000 0.437 32 R N 1.157 121.707 120.500 0.083 0.000 2.678 32 R HA 0.197 4.535 4.340 -0.002 0.000 0.267 32 R C -1.555 174.833 176.300 0.147 0.000 1.173 32 R CA -0.160 55.993 56.100 0.088 0.000 1.061 32 R CB 1.381 31.724 30.300 0.071 0.000 1.262 32 R HN 0.713 nan 8.270 nan 0.000 0.427 33 E N 3.335 123.596 120.200 0.102 0.000 2.342 33 E HA 0.438 4.786 4.350 -0.002 0.000 0.257 33 E C -0.716 175.982 176.600 0.164 0.000 1.150 33 E CA -0.419 56.019 56.400 0.064 0.000 0.926 33 E CB 0.849 30.521 29.700 -0.046 0.000 1.074 33 E HN 0.391 nan 8.360 nan 0.000 0.449 34 F N -1.829 118.096 119.950 -0.042 0.000 2.631 34 F HA 0.441 4.967 4.527 -0.002 0.000 0.308 34 F C -0.548 175.194 175.800 -0.097 0.000 1.097 34 F CA -1.538 56.428 58.000 -0.056 0.000 0.952 34 F CB 0.826 39.794 39.000 -0.054 0.000 1.307 34 F HN 0.114 nan 8.300 nan 0.000 0.450 35 K N 1.938 122.332 120.400 -0.011 0.000 2.484 35 K HA 0.104 4.423 4.320 -0.002 0.000 0.280 35 K C -0.686 175.740 176.600 -0.290 0.000 1.013 35 K CA -0.120 56.011 56.287 -0.259 0.000 1.029 35 K CB 0.530 32.767 32.500 -0.438 0.000 0.902 35 K HN 0.623 nan 8.250 nan 0.000 0.481 36 Q N 3.642 123.187 119.800 -0.425 0.000 2.314 36 Q HA 0.180 4.519 4.340 -0.002 0.000 0.259 36 Q C -1.217 174.268 176.000 -0.859 0.000 0.951 36 Q CA -0.313 55.231 55.803 -0.431 0.000 0.909 36 Q CB 1.065 29.548 28.738 -0.424 0.000 1.236 36 Q HN 0.468 nan 8.270 nan 0.000 0.444 37 Y N 1.634 121.556 120.300 -0.629 0.000 2.328 37 Y HA 0.353 4.902 4.550 -0.002 0.000 0.337 37 Y C -0.111 175.408 175.900 -0.635 0.000 1.008 37 Y CA -0.650 57.115 58.100 -0.559 0.000 1.129 37 Y CB 0.870 39.104 38.460 -0.378 0.000 1.185 37 Y HN 0.420 nan 8.280 nan 0.000 0.476 38 F N 4.308 124.317 119.950 0.098 0.000 2.449 38 F HA 0.346 4.871 4.527 -0.002 0.000 0.344 38 F C -1.762 174.064 175.800 0.044 0.000 1.180 38 F CA -1.797 56.242 58.000 0.064 0.000 1.209 38 F CB 0.674 39.676 39.000 0.003 0.000 1.440 38 F HN 0.437 nan 8.300 nan 0.000 0.526 39 P HA -0.099 nan 4.420 nan 0.000 0.216 39 P C -0.228 176.956 177.300 -0.192 0.000 1.150 39 P CA 1.521 64.623 63.100 0.003 0.000 0.837 39 P CB 0.320 32.019 31.700 -0.002 0.000 0.786 40 Q N -2.597 117.025 119.800 -0.297 0.000 2.615 40 Q HA 0.397 4.735 4.340 -0.002 0.000 0.298 40 Q C -0.723 175.210 176.000 -0.112 0.000 1.023 40 Q CA -0.857 54.700 55.803 -0.411 0.000 0.768 40 Q CB 1.496 29.613 28.738 -1.035 0.000 1.500 40 Q HN -0.306 nan 8.270 nan 0.000 0.441 41 S N -0.413 115.255 115.700 -0.053 0.000 2.515 41 S HA 0.312 4.780 4.470 -0.002 0.000 0.285 41 S C 0.996 175.698 174.600 0.170 0.000 1.265 41 S CA 1.562 59.785 58.200 0.038 0.000 1.079 41 S CB -0.464 62.751 63.200 0.025 0.000 0.877 41 S HN 0.868 nan 8.310 nan 0.000 0.493 42 G N 4.572 113.452 108.800 0.133 0.000 2.268 42 G HA2 -0.243 3.715 3.960 -0.002 0.000 0.240 42 G HA3 -0.243 3.715 3.960 -0.002 0.000 0.240 42 G C -0.095 174.921 174.900 0.193 0.000 1.010 42 G CA -0.009 45.168 45.100 0.128 0.000 0.618 42 G HN 0.629 nan 8.290 nan 0.000 0.516 43 W N 0.557 121.847 121.300 -0.018 0.000 2.190 43 W HA 0.580 5.239 4.660 -0.002 0.000 0.330 43 W C 0.249 176.795 176.519 0.046 0.000 1.299 43 W CA -0.347 56.985 57.345 -0.021 0.000 1.215 43 W CB 1.065 30.530 29.460 0.008 0.000 1.147 43 W HN 0.245 nan 8.180 nan 0.000 0.563 44 V N 3.279 123.263 119.914 0.117 0.000 2.612 44 V HA 0.379 4.498 4.120 -0.002 0.000 0.301 44 V C -0.534 175.463 176.094 -0.162 0.000 1.059 44 V CA -1.258 61.051 62.300 0.014 0.000 0.886 44 V CB 1.575 33.346 31.823 -0.087 0.000 1.007 44 V HN 0.502 nan 8.190 nan 0.000 0.426 45 E N 2.494 122.576 120.200 -0.197 0.000 2.356 45 E HA 0.619 4.968 4.350 -0.002 0.000 0.275 45 E C -1.519 174.952 176.600 -0.215 0.000 0.904 45 E CA -0.923 55.336 56.400 -0.235 0.000 0.757 45 E CB 2.939 32.553 29.700 -0.144 0.000 1.232 45 E HN 0.818 nan 8.360 nan 0.000 0.442 46 H N -0.176 118.883 119.070 -0.018 0.000 2.710 46 H HA 0.247 4.801 4.556 -0.002 0.000 0.361 46 H C -1.047 174.235 175.328 -0.076 0.000 1.175 46 H CA -1.089 55.013 56.048 0.090 0.000 1.206 46 H CB 1.631 31.540 29.762 0.245 0.000 1.750 46 H HN 0.329 nan 8.280 nan 0.000 0.553 47 D N 0.912 121.424 120.400 0.186 0.000 2.380 47 D HA 0.158 4.797 4.640 -0.002 0.000 0.230 47 D C 0.814 177.189 176.300 0.125 0.000 1.154 47 D CA -0.206 53.895 54.000 0.169 0.000 0.859 47 D CB 1.039 41.976 40.800 0.229 0.000 1.045 47 D HN 0.656 nan 8.370 nan 0.000 0.495 48 A N 4.784 127.619 122.820 0.026 0.000 1.978 48 A HA -0.245 4.074 4.320 -0.002 0.000 0.220 48 A C 1.902 179.582 177.584 0.160 0.000 1.170 48 A CA 1.176 53.146 52.037 -0.112 0.000 0.636 48 A CB -0.295 18.373 19.000 -0.553 0.000 0.810 48 A HN 0.611 nan 8.150 nan 0.000 0.448 49 N N -0.412 118.405 118.700 0.196 0.000 2.142 49 N HA -0.136 4.602 4.740 -0.002 0.000 0.186 49 N C 1.700 177.372 175.510 0.270 0.000 1.023 49 N CA 1.442 54.683 53.050 0.317 0.000 0.852 49 N CB -0.385 38.245 38.487 0.239 0.000 0.998 49 N HN 0.778 nan 8.380 nan 0.000 0.424 50 E N 0.654 120.963 120.200 0.182 0.000 2.204 50 E HA -0.037 4.312 4.350 -0.002 0.000 0.194 50 E C 1.847 178.449 176.600 0.003 0.000 0.989 50 E CA 0.437 56.912 56.400 0.125 0.000 0.824 50 E CB 0.060 29.865 29.700 0.176 0.000 0.756 50 E HN 0.304 nan 8.360 nan 0.000 0.477 51 I N 0.394 120.929 120.570 -0.058 0.000 2.353 51 I HA -0.219 3.950 4.170 -0.002 0.000 0.248 51 I C 2.332 178.480 176.117 0.051 0.000 1.119 51 I CA 0.786 61.939 61.300 -0.246 0.000 1.417 51 I CB -0.466 37.400 38.000 -0.223 0.000 1.078 51 I HN 0.439 nan 8.210 nan 0.000 0.421 52 W N 2.445 123.779 121.300 0.057 0.000 2.378 52 W HA -0.274 4.385 4.660 -0.002 0.000 0.313 52 W C 2.631 179.128 176.519 -0.038 0.000 1.197 52 W CA 2.091 59.435 57.345 -0.001 0.000 1.304 52 W CB -0.219 29.249 29.460 0.013 0.000 1.148 52 W HN 0.236 nan 8.180 nan 0.000 0.494 53 T N -0.857 113.611 114.554 -0.142 0.000 2.803 53 T HA -0.260 4.089 4.350 -0.002 0.000 0.269 53 T C 2.002 176.574 174.700 -0.214 0.000 1.052 53 T CA 2.108 64.053 62.100 -0.258 0.000 1.136 53 T CB -1.015 67.819 68.868 -0.058 0.000 0.864 53 T HN 0.266 nan 8.240 nan 0.000 0.467 54 S N 1.100 116.723 115.700 -0.128 0.000 2.387 54 S HA -0.016 4.453 4.470 -0.002 0.000 0.226 54 S C 2.071 176.608 174.600 -0.104 0.000 1.026 54 S CA 0.786 58.941 58.200 -0.075 0.000 0.972 54 S CB -0.937 62.248 63.200 -0.025 0.000 0.814 54 S HN 0.370 nan 8.310 nan 0.000 0.477 55 V N 1.483 121.304 119.914 -0.156 0.000 2.427 55 V HA -0.051 4.068 4.120 -0.002 0.000 0.248 55 V C 2.505 178.454 176.094 -0.242 0.000 1.051 55 V CA 1.469 63.686 62.300 -0.139 0.000 1.048 55 V CB -0.791 30.988 31.823 -0.074 0.000 0.666 55 V HN 0.381 nan 8.190 nan 0.000 0.456 56 L N 0.301 121.234 121.223 -0.483 0.000 2.093 56 L HA -0.030 4.309 4.340 -0.002 0.000 0.208 56 L C 2.447 179.191 176.870 -0.210 0.000 1.085 56 L CA 2.114 56.657 54.840 -0.495 0.000 0.755 56 L CB -0.964 40.626 42.059 -0.782 0.000 0.904 56 L HN 0.259 nan 8.230 nan 0.000 0.435 57 A N -0.672 122.051 122.820 -0.162 0.000 1.841 57 A HA -0.029 4.290 4.320 -0.002 0.000 0.214 57 A C 1.358 178.925 177.584 -0.028 0.000 1.195 57 A CA 1.353 53.348 52.037 -0.070 0.000 0.611 57 A CB -1.346 17.625 19.000 -0.049 0.000 0.835 57 A HN 0.265 nan 8.150 nan 0.000 0.443 61 E N 1.301 121.480 120.200 -0.035 0.000 2.047 61 E HA -0.087 4.262 4.350 -0.002 0.000 0.191 61 E C 2.145 178.704 176.600 -0.068 0.000 0.987 61 E CA 1.583 57.955 56.400 -0.046 0.000 0.799 61 E CB -0.044 29.642 29.700 -0.023 0.000 0.752 61 E HN 0.240 nan 8.360 nan 0.000 0.449 62 V N 1.887 121.765 119.914 -0.059 0.000 2.407 62 V HA -0.202 3.916 4.120 -0.002 0.000 0.248 62 V C 2.197 178.216 176.094 -0.126 0.000 1.055 62 V CA 1.894 64.148 62.300 -0.077 0.000 1.049 62 V CB -0.454 31.340 31.823 -0.048 0.000 0.662 62 V HN 0.494 nan 8.190 nan 0.000 0.455 63 I N -2.072 118.402 120.570 -0.160 0.000 2.400 63 I HA -0.088 4.081 4.170 -0.002 0.000 0.248 63 I C 2.123 178.111 176.117 -0.214 0.000 1.109 63 I CA 1.980 63.149 61.300 -0.218 0.000 1.425 63 I CB -1.013 36.798 38.000 -0.315 0.000 1.094 63 I HN 0.251 nan 8.210 nan 0.000 0.425 64 N N 1.082 119.654 118.700 -0.212 0.000 2.381 64 N HA -0.119 4.620 4.740 -0.002 0.000 0.182 64 N C 0.637 176.076 175.510 -0.118 0.000 1.025 64 N CA 1.041 53.989 53.050 -0.169 0.000 0.888 64 N CB 0.056 38.454 38.487 -0.149 0.000 0.965 64 N HN 0.562 nan 8.380 nan 0.000 0.438 65 E N -0.186 119.949 120.200 -0.108 0.000 2.569 65 E HA 0.186 4.534 4.350 -0.002 0.000 0.205 65 E C -0.280 176.268 176.600 -0.087 0.000 1.006 65 E CA -0.150 56.201 56.400 -0.083 0.000 0.985 65 E CB 0.513 30.174 29.700 -0.065 0.000 1.060 65 E HN 0.225 nan 8.360 nan 0.000 0.460 66 N N 1.118 119.753 118.700 -0.109 0.000 2.167 66 N HA -0.025 4.714 4.740 -0.002 0.000 0.234 66 N C -0.720 174.721 175.510 -0.114 0.000 1.312 66 N CA 0.118 53.097 53.050 -0.118 0.000 0.861 66 N CB 0.871 39.260 38.487 -0.163 0.000 1.217 66 N HN 0.023 nan 8.380 nan 0.000 0.504 67 D N 1.037 121.379 120.400 -0.097 0.000 2.737 67 D HA -0.160 4.479 4.640 -0.002 0.000 0.238 67 D C -1.306 174.950 176.300 -0.074 0.000 1.157 67 D CA 0.544 54.500 54.000 -0.073 0.000 0.694 67 D CB -1.039 39.735 40.800 -0.043 0.000 1.021 67 D HN -0.020 nan 8.370 nan 0.000 0.420 68 V N 2.632 122.479 119.914 -0.112 0.000 2.569 68 V HA 0.424 4.543 4.120 -0.002 0.000 0.301 68 V C 0.770 176.804 176.094 -0.100 0.000 1.044 68 V CA -0.908 61.333 62.300 -0.098 0.000 0.874 68 V CB 1.910 33.589 31.823 -0.241 0.000 1.002 68 V HN 0.159 nan 8.190 nan 0.000 0.424 69 R N 2.308 122.783 120.500 -0.041 0.000 2.615 69 R HA 0.529 4.867 4.340 -0.002 0.000 0.270 69 R C 1.451 177.720 176.300 -0.051 0.000 1.081 69 R CA 0.209 56.268 56.100 -0.067 0.000 1.154 69 R CB 0.784 31.073 30.300 -0.019 0.000 1.063 69 R HN 0.849 nan 8.270 nan 0.000 0.519 70 A N 1.562 124.318 122.820 -0.107 0.000 1.969 70 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 70 A C 1.324 179.014 177.584 0.177 0.000 1.169 70 A CA 1.842 53.862 52.037 -0.027 0.000 0.635 70 A CB -0.508 18.408 19.000 -0.139 0.000 0.810 70 A HN 0.887 nan 8.150 nan 0.000 0.445 71 D N -0.434 120.032 120.400 0.109 0.000 2.371 71 D HA -0.122 4.516 4.640 -0.002 0.000 0.221 71 D C 1.350 177.717 176.300 0.112 0.000 0.986 71 D CA 0.839 54.908 54.000 0.115 0.000 0.899 71 D CB -0.484 40.361 40.800 0.074 0.000 0.902 71 D HN 0.610 nan 8.370 nan 0.000 0.530 72 Q N -0.257 119.622 119.800 0.131 0.000 2.280 72 Q HA 0.171 4.510 4.340 -0.002 0.000 0.201 72 Q C -0.058 176.050 176.000 0.179 0.000 0.890 72 Q CA -0.240 55.654 55.803 0.152 0.000 0.947 72 Q CB 0.919 29.784 28.738 0.211 0.000 1.081 72 Q HN 0.303 nan 8.270 nan 0.000 0.502 73 I N 1.398 122.074 120.570 0.177 0.000 2.281 73 I HA 0.119 4.288 4.170 -0.002 0.000 0.293 73 I C 1.116 177.255 176.117 0.036 0.000 1.085 73 I CA -0.127 61.258 61.300 0.142 0.000 1.257 73 I CB 0.447 38.598 38.000 0.253 0.000 1.430 73 I HN 0.076 nan 8.210 nan 0.000 0.489 74 A N 5.324 128.114 122.820 -0.050 0.000 1.969 74 A HA 0.298 4.617 4.320 -0.002 0.000 0.218 74 A C 1.146 178.667 177.584 -0.105 0.000 1.169 74 A CA 1.293 53.287 52.037 -0.072 0.000 0.635 74 A CB -0.132 18.813 19.000 -0.091 0.000 0.810 74 A HN 0.773 nan 8.150 nan 0.000 0.445 75 G N -2.180 106.530 108.800 -0.149 0.000 2.576 75 G HA2 0.510 4.469 3.960 -0.002 0.000 0.290 75 G HA3 0.510 4.469 3.960 -0.002 0.000 0.290 75 G C -1.371 173.464 174.900 -0.108 0.000 1.442 75 G CA -0.664 44.361 45.100 -0.125 0.000 0.792 75 G HN 0.145 nan 8.290 nan 0.000 0.491 76 I N 0.362 120.881 120.570 -0.085 0.000 2.509 76 I HA 0.618 4.786 4.170 -0.002 0.000 0.293 76 I C 0.443 176.568 176.117 0.014 0.000 1.020 76 I CA -0.898 60.374 61.300 -0.047 0.000 1.088 76 I CB 2.438 40.375 38.000 -0.105 0.000 1.267 76 I HN 0.650 nan 8.210 nan 0.000 0.430 77 G N 6.765 115.595 108.800 0.050 0.000 2.478 77 G HA2 0.741 4.700 3.960 -0.002 0.000 0.317 77 G HA3 0.741 4.700 3.960 -0.002 0.000 0.317 77 G C -0.899 174.047 174.900 0.077 0.000 1.259 77 G CA -0.364 44.782 45.100 0.076 0.000 0.933 77 G HN 0.473 nan 8.290 nan 0.000 0.478 78 I N 2.056 122.664 120.570 0.064 0.000 2.411 78 I HA 0.327 4.496 4.170 -0.002 0.000 0.284 78 I C 0.062 176.205 176.117 0.044 0.000 1.012 78 I CA -0.497 60.835 61.300 0.053 0.000 1.119 78 I CB 2.154 40.169 38.000 0.025 0.000 1.261 78 I HN 0.411 nan 8.210 nan 0.000 0.448 79 T N 6.355 120.946 114.554 0.062 0.000 2.912 79 T HA 0.612 4.960 4.350 -0.002 0.000 0.288 79 T C -0.858 173.880 174.700 0.064 0.000 1.030 79 T CA -0.510 61.622 62.100 0.054 0.000 1.020 79 T CB 1.457 70.364 68.868 0.066 0.000 1.056 79 T HN 0.904 nan 8.240 nan 0.000 0.480 80 N N 1.720 120.449 118.700 0.049 0.000 3.020 80 N HA 0.224 4.963 4.740 -0.002 0.000 0.248 80 N C -1.481 174.059 175.510 0.049 0.000 1.480 80 N CA -1.023 52.071 53.050 0.072 0.000 0.874 80 N CB 1.354 39.892 38.487 0.086 0.000 1.433 80 N HN 0.695 nan 8.380 nan 0.000 0.530 81 Q N 1.053 120.921 119.800 0.113 0.000 2.255 81 Q HA 0.238 4.577 4.340 -0.002 0.000 0.280 81 Q C -0.460 175.582 176.000 0.069 0.000 1.068 81 Q CA -0.052 55.815 55.803 0.106 0.000 0.911 81 Q CB 0.759 29.718 28.738 0.368 0.000 1.157 81 Q HN 0.340 nan 8.270 nan 0.000 0.380 82 R N 2.066 122.506 120.500 -0.100 0.000 2.583 82 R HA 0.087 4.425 4.340 -0.002 0.000 0.268 82 R C 0.077 176.429 176.300 0.086 0.000 1.101 82 R CA -0.297 55.779 56.100 -0.040 0.000 1.180 82 R CB 0.352 30.570 30.300 -0.137 0.000 1.128 82 R HN 0.870 nan 8.270 nan 0.000 0.568 83 E N -1.642 118.634 120.200 0.127 0.000 5.006 83 E HA -0.237 4.112 4.350 -0.002 0.000 0.214 83 E C -0.412 176.350 176.600 0.270 0.000 0.970 83 E CA 2.215 58.739 56.400 0.206 0.000 1.705 83 E CB -1.524 28.268 29.700 0.154 0.000 1.789 83 E HN 0.670 nan 8.360 nan 0.000 0.384 84 T N 2.343 117.089 114.554 0.321 0.000 2.822 84 T HA 0.161 4.510 4.350 -0.002 0.000 0.288 84 T C 0.137 174.949 174.700 0.186 0.000 0.991 84 T CA 0.997 63.262 62.100 0.275 0.000 1.176 84 T CB 0.362 69.435 68.868 0.341 0.000 0.951 84 T HN 0.121 nan 8.240 nan 0.000 0.526 85 T N 3.756 118.408 114.554 0.163 0.000 2.867 85 T HA 0.562 4.911 4.350 -0.002 0.000 0.282 85 T C -0.176 174.566 174.700 0.070 0.000 1.000 85 T CA -0.612 61.586 62.100 0.163 0.000 1.042 85 T CB 1.210 70.259 68.868 0.301 0.000 0.973 85 T HN 0.342 nan 8.240 nan 0.000 0.465 86 V N 3.190 123.103 119.914 -0.003 0.000 2.577 86 V HA 0.510 4.629 4.120 -0.002 0.000 0.303 86 V C -0.635 175.520 176.094 0.102 0.000 1.042 86 V CA -0.803 61.481 62.300 -0.028 0.000 0.872 86 V CB 2.056 33.702 31.823 -0.294 0.000 0.998 86 V HN 0.691 nan 8.190 nan 0.000 0.423 87 V N 4.893 124.866 119.914 0.097 0.000 2.407 87 V HA 0.612 4.731 4.120 -0.002 0.000 0.291 87 V C -0.737 175.399 176.094 0.070 0.000 1.018 87 V CA -0.472 61.836 62.300 0.013 0.000 0.842 87 V CB 1.289 33.133 31.823 0.035 0.000 0.996 87 V HN 1.022 nan 8.190 nan 0.000 0.426 88 W N 2.792 123.998 121.300 -0.158 0.000 2.975 88 W HA 0.759 5.417 4.660 -0.002 0.000 0.342 88 W C -0.843 175.610 176.519 -0.111 0.000 1.168 88 W CA -1.166 56.103 57.345 -0.126 0.000 1.141 88 W CB 0.872 30.270 29.460 -0.104 0.000 1.445 88 W HN 0.460 nan 8.180 nan 0.000 0.560 89 D N 2.100 122.612 120.400 0.186 0.000 2.339 89 D HA 0.043 4.682 4.640 -0.002 0.000 0.256 89 D C 1.409 177.829 176.300 0.200 0.000 1.214 89 D CA -0.052 54.019 54.000 0.118 0.000 0.877 89 D CB 1.360 42.269 40.800 0.182 0.000 1.111 89 D HN 0.587 nan 8.370 nan 0.000 0.478 90 K N 3.135 123.515 120.400 -0.034 0.000 2.113 90 K HA -0.276 4.043 4.320 -0.002 0.000 0.208 90 K C 0.966 177.689 176.600 0.205 0.000 1.047 90 K CA 1.411 57.710 56.287 0.020 0.000 0.928 90 K CB -0.330 32.039 32.500 -0.218 0.000 0.716 90 K HN 0.483 nan 8.250 nan 0.000 0.446 91 H N 1.124 120.325 119.070 0.219 0.000 2.260 91 H HA -0.056 4.498 4.556 -0.002 0.000 0.304 91 H C 2.597 178.056 175.328 0.219 0.000 1.059 91 H CA 2.377 58.540 56.048 0.193 0.000 1.305 91 H CB -0.572 29.259 29.762 0.115 0.000 1.388 91 H HN 0.500 nan 8.280 nan 0.000 0.496 92 T N -2.427 112.329 114.554 0.338 0.000 2.833 92 T HA -0.044 4.305 4.350 -0.002 0.000 0.269 92 T C 2.012 176.892 174.700 0.300 0.000 1.054 92 T CA 1.223 63.478 62.100 0.258 0.000 1.135 92 T CB -0.695 68.296 68.868 0.206 0.000 0.869 92 T HN 0.696 nan 8.240 nan 0.000 0.466 93 G N 2.108 111.162 108.800 0.424 0.000 2.159 93 G HA2 -0.284 3.675 3.960 -0.002 0.000 0.256 93 G HA3 -0.284 3.675 3.960 -0.002 0.000 0.256 93 G C 0.088 175.251 174.900 0.437 0.000 0.977 93 G CA 0.185 45.615 45.100 0.551 0.000 0.652 93 G HN 1.050 nan 8.290 nan 0.000 0.531 94 R N -0.498 120.225 120.500 0.371 0.000 2.711 94 R HA 0.750 5.089 4.340 -0.002 0.000 0.284 94 R C -2.982 173.476 176.300 0.262 0.000 0.968 94 R CA -2.288 54.002 56.100 0.317 0.000 0.924 94 R CB 1.382 31.817 30.300 0.225 0.000 1.162 94 R HN 0.049 nan 8.270 nan 0.000 0.465 95 P HA -0.026 nan 4.420 nan 0.000 0.268 95 P C 0.299 177.651 177.300 0.087 0.000 1.208 95 P CA -0.145 62.988 63.100 0.055 0.000 0.777 95 P CB 0.425 32.049 31.700 -0.126 0.000 0.875 96 I N -1.755 118.876 120.570 0.102 0.000 3.956 96 I HA 0.414 4.583 4.170 -0.002 0.000 0.333 96 I C -0.390 175.835 176.117 0.180 0.000 1.302 96 I CA 0.155 61.520 61.300 0.109 0.000 1.122 96 I CB -0.073 37.981 38.000 0.090 0.000 1.013 96 I HN 0.175 nan 8.210 nan 0.000 0.405 97 Y N 0.277 120.563 120.300 -0.024 0.000 2.717 97 Y HA 0.346 4.895 4.550 -0.002 0.000 0.345 97 Y C -0.557 175.311 175.900 -0.054 0.000 1.187 97 Y CA -1.144 56.929 58.100 -0.045 0.000 1.128 97 Y CB 0.765 39.265 38.460 0.066 0.000 1.360 97 Y HN 0.090 nan 8.280 nan 0.000 0.467 98 H N 1.929 120.588 119.070 -0.685 0.000 2.983 98 H HA 0.428 4.983 4.556 -0.002 0.000 0.361 98 H C -0.024 175.231 175.328 -0.122 0.000 1.145 98 H CA 0.527 56.313 56.048 -0.435 0.000 1.404 98 H CB 0.695 30.100 29.762 -0.596 0.000 1.356 98 H HN 0.699 nan 8.280 nan 0.000 0.612 99 A N 3.289 126.143 122.820 0.056 0.000 2.450 99 A HA 0.224 4.543 4.320 -0.002 0.000 0.255 99 A C 0.105 177.709 177.584 0.033 0.000 1.096 99 A CA -0.419 51.643 52.037 0.042 0.000 0.778 99 A CB -0.148 18.858 19.000 0.011 0.000 1.031 99 A HN 0.601 nan 8.150 nan 0.000 0.494 100 I N 3.721 124.313 120.570 0.036 0.000 2.337 100 I HA 0.120 4.288 4.170 -0.002 0.000 0.291 100 I C 0.054 176.130 176.117 -0.068 0.000 1.046 100 I CA -0.391 60.867 61.300 -0.071 0.000 1.324 100 I CB 0.870 38.775 38.000 -0.158 0.000 1.409 100 I HN 0.335 nan 8.210 nan 0.000 0.494 101 V N 6.809 126.618 119.914 -0.175 0.000 2.963 101 V HA -0.072 4.047 4.120 -0.002 0.000 0.306 101 V C 1.312 177.356 176.094 -0.084 0.000 1.077 101 V CA -0.280 61.915 62.300 -0.176 0.000 1.124 101 V CB 0.713 32.251 31.823 -0.475 0.000 0.987 101 V HN 0.937 nan 8.190 nan 0.000 0.487 102 W N 1.684 123.047 121.300 0.105 0.000 2.350 102 W HA -0.192 4.467 4.660 -0.002 0.000 0.289 102 W C 1.355 177.986 176.519 0.186 0.000 1.215 102 W CA 1.180 58.644 57.345 0.198 0.000 1.236 102 W CB -0.767 28.898 29.460 0.342 0.000 1.130 102 W HN 0.650 nan 8.180 nan 0.000 0.541 103 Q N 1.108 120.519 119.800 -0.648 0.000 2.297 103 Q HA -0.050 4.289 4.340 -0.002 0.000 0.204 103 Q C 1.361 177.113 176.000 -0.413 0.000 0.962 103 Q CA 0.667 56.068 55.803 -0.671 0.000 0.879 103 Q CB -0.095 28.117 28.738 -0.875 0.000 0.947 103 Q HN 0.066 nan 8.270 nan 0.000 0.462 104 S N 0.402 115.914 115.700 -0.314 0.000 2.558 104 S HA -0.016 4.452 4.470 -0.002 0.000 0.291 104 S C 0.706 175.127 174.600 -0.298 0.000 1.306 104 S CA 0.027 58.057 58.200 -0.284 0.000 1.056 104 S CB 0.416 63.416 63.200 -0.333 0.000 0.836 104 S HN 0.203 nan 8.310 nan 0.000 0.504 105 R N 2.551 122.875 120.500 -0.293 0.000 2.546 105 R HA 0.084 4.423 4.340 -0.002 0.000 0.320 105 R C 1.565 177.661 176.300 -0.340 0.000 1.021 105 R CA 0.028 55.983 56.100 -0.241 0.000 1.088 105 R CB -0.130 30.093 30.300 -0.128 0.000 1.278 105 R HN 0.877 nan 8.270 nan 0.000 0.557 106 Q N 0.119 119.497 119.800 -0.702 0.000 2.369 106 Q HA -0.046 4.293 4.340 -0.002 0.000 0.206 106 Q C 0.658 176.313 176.000 -0.576 0.000 0.963 106 Q CA 1.557 56.701 55.803 -1.099 0.000 0.894 106 Q CB -0.050 27.286 28.738 -2.337 0.000 0.965 106 Q HN 0.052 nan 8.270 nan 0.000 0.475 107 T N -2.987 111.327 114.554 -0.399 0.000 3.206 107 T HA 0.098 4.447 4.350 -0.002 0.000 0.253 107 T C 1.265 175.952 174.700 -0.022 0.000 1.042 107 T CA 0.111 62.146 62.100 -0.109 0.000 0.931 107 T CB 0.634 69.444 68.868 -0.097 0.000 1.029 107 T HN 0.185 nan 8.240 nan 0.000 0.564 108 Q N 3.290 123.067 119.800 -0.038 0.000 1.998 108 Q HA -0.212 4.126 4.340 -0.002 0.000 0.209 108 Q C 2.399 178.420 176.000 0.035 0.000 1.002 108 Q CA 2.979 58.787 55.803 0.008 0.000 0.858 108 Q CB -0.953 27.797 28.738 0.020 0.000 0.932 108 Q HN 0.689 nan 8.270 nan 0.000 0.416 109 S N 0.035 115.768 115.700 0.055 0.000 2.378 109 S HA -0.273 4.196 4.470 -0.002 0.000 0.229 109 S C 2.027 176.649 174.600 0.036 0.000 1.052 109 S CA 1.815 60.047 58.200 0.053 0.000 1.084 109 S CB -1.169 62.071 63.200 0.067 0.000 0.950 109 S HN 0.506 nan 8.310 nan 0.000 0.440 110 I N 1.627 122.222 120.570 0.042 0.000 2.151 110 I HA -0.267 3.901 4.170 -0.002 0.000 0.243 110 I C 2.759 178.872 176.117 -0.007 0.000 1.080 110 I CA 1.553 62.863 61.300 0.016 0.000 1.339 110 I CB -0.976 37.044 38.000 0.033 0.000 1.039 110 I HN 0.449 nan 8.210 nan 0.000 0.409 111 C N 0.170 119.469 119.300 -0.003 0.000 2.413 111 C HA -0.134 4.325 4.460 -0.002 0.000 0.277 111 C C 3.176 178.169 174.990 0.006 0.000 1.265 111 C CA 1.195 60.203 59.018 -0.016 0.000 1.752 111 C CB -1.090 26.658 27.740 0.014 0.000 1.998 111 C HN 0.518 nan 8.230 nan 0.000 0.489 112 S N 0.427 116.142 115.700 0.024 0.000 2.355 112 S HA -0.140 4.329 4.470 -0.002 0.000 0.222 112 S C 1.819 176.441 174.600 0.035 0.000 1.031 112 S CA 1.010 59.231 58.200 0.036 0.000 0.993 112 S CB -0.341 62.881 63.200 0.038 0.000 0.859 112 S HN 0.628 nan 8.310 nan 0.000 0.453 113 E N 1.373 121.587 120.200 0.023 0.000 2.048 113 E HA -0.191 4.157 4.350 -0.002 0.000 0.202 113 E C 2.137 178.756 176.600 0.032 0.000 1.021 113 E CA 1.180 57.592 56.400 0.019 0.000 0.825 113 E CB -0.567 29.131 29.700 -0.004 0.000 0.756 113 E HN 0.457 nan 8.360 nan 0.000 0.454 114 L N 0.664 121.894 121.223 0.010 0.000 2.046 114 L HA -0.199 4.140 4.340 -0.002 0.000 0.208 114 L C 2.592 179.561 176.870 0.165 0.000 1.077 114 L CA 1.236 56.099 54.840 0.039 0.000 0.747 114 L CB -0.403 41.637 42.059 -0.031 0.000 0.896 114 L HN 0.081 nan 8.230 nan 0.000 0.432 115 K N -0.052 120.411 120.400 0.105 0.000 2.009 115 K HA -0.254 4.064 4.320 -0.002 0.000 0.210 115 K C 2.134 178.809 176.600 0.125 0.000 1.049 115 K CA 1.585 57.942 56.287 0.116 0.000 0.929 115 K CB -0.224 32.321 32.500 0.076 0.000 0.714 115 K HN 0.299 nan 8.250 nan 0.000 0.440 116 Q N 0.548 120.408 119.800 0.100 0.000 2.368 116 Q HA -0.172 4.166 4.340 -0.002 0.000 0.210 116 Q C 1.295 177.365 176.000 0.118 0.000 0.982 116 Q CA 1.164 57.020 55.803 0.089 0.000 0.884 116 Q CB 0.190 28.967 28.738 0.065 0.000 0.933 116 Q HN 0.354 nan 8.270 nan 0.000 0.460 117 Q N -1.509 118.409 119.800 0.195 0.000 2.319 117 Q HA 0.141 4.479 4.340 -0.002 0.000 0.202 117 Q C 0.416 176.575 176.000 0.265 0.000 0.896 117 Q CA 0.310 56.287 55.803 0.290 0.000 0.942 117 Q CB 0.999 29.986 28.738 0.415 0.000 1.083 117 Q HN 0.422 nan 8.270 nan 0.000 0.510 118 G N 0.720 109.635 108.800 0.191 0.000 2.298 118 G HA2 -0.289 3.669 3.960 -0.002 0.000 0.287 118 G HA3 -0.289 3.669 3.960 -0.002 0.000 0.287 118 G C -0.072 174.807 174.900 -0.035 0.000 1.075 118 G CA 0.148 45.278 45.100 0.050 0.000 0.960 118 G HN 0.485 nan 8.290 nan 0.000 0.502 119 Y N -1.149 119.221 120.300 0.115 0.000 2.442 119 Y HA 0.244 4.793 4.550 -0.002 0.000 0.250 119 Y C 2.289 178.364 175.900 0.293 0.000 1.113 119 Y CA 0.667 58.879 58.100 0.187 0.000 1.273 119 Y CB 0.385 39.026 38.460 0.302 0.000 1.138 119 Y HN 0.496 nan 8.280 nan 0.000 0.522 120 E N 0.768 121.167 120.200 0.331 0.000 2.097 120 E HA -0.359 3.989 4.350 -0.002 0.000 0.196 120 E C 2.039 178.766 176.600 0.212 0.000 1.000 120 E CA 1.710 58.263 56.400 0.256 0.000 0.804 120 E CB 0.101 29.875 29.700 0.124 0.000 0.740 120 E HN 0.310 nan 8.360 nan 0.000 0.454 121 Q N 0.110 119.981 119.800 0.118 0.000 2.124 121 Q HA -0.131 4.208 4.340 -0.002 0.000 0.202 121 Q C 1.915 177.940 176.000 0.042 0.000 0.977 121 Q CA 2.300 58.136 55.803 0.054 0.000 0.850 121 Q CB -0.525 28.216 28.738 0.006 0.000 0.901 121 Q HN 0.261 nan 8.270 nan 0.000 0.429 122 T N -0.001 114.577 114.554 0.040 0.000 2.652 122 T HA -0.136 4.213 4.350 -0.002 0.000 0.267 122 T C 1.329 175.992 174.700 -0.062 0.000 1.039 122 T CA 1.643 63.709 62.100 -0.058 0.000 1.153 122 T CB -0.552 68.237 68.868 -0.131 0.000 0.863 122 T HN 0.303 nan 8.240 nan 0.000 0.428 123 F N 1.519 121.487 119.950 0.029 0.000 2.202 123 F HA -0.068 4.458 4.527 -0.002 0.000 0.301 123 F C 2.600 178.383 175.800 -0.028 0.000 1.082 123 F CA 1.002 59.005 58.000 0.004 0.000 1.313 123 F CB -0.348 38.652 39.000 0.000 0.000 1.024 123 F HN 0.020 nan 8.300 nan 0.000 0.495 124 R N 0.117 120.699 120.500 0.138 0.000 2.062 124 R HA -0.120 4.218 4.340 -0.002 0.000 0.229 124 R C 1.660 177.987 176.300 0.046 0.000 1.128 124 R CA 1.600 57.734 56.100 0.056 0.000 0.960 124 R CB -0.575 29.742 30.300 0.029 0.000 0.855 124 R HN 0.194 nan 8.270 nan 0.000 0.432 125 D N 0.397 120.801 120.400 0.008 0.000 2.219 125 D HA -0.097 4.541 4.640 -0.002 0.000 0.205 125 D C 1.502 177.788 176.300 -0.023 0.000 0.970 125 D CA 1.248 55.220 54.000 -0.047 0.000 0.851 125 D CB 0.092 40.833 40.800 -0.098 0.000 0.943 125 D HN 0.227 nan 8.370 nan 0.000 0.488 126 K N -0.533 119.883 120.400 0.027 0.000 2.172 126 K HA 0.036 4.355 4.320 -0.002 0.000 0.203 126 K C 2.082 178.769 176.600 0.145 0.000 1.040 126 K CA 1.222 57.553 56.287 0.073 0.000 0.974 126 K CB 0.132 32.608 32.500 -0.040 0.000 0.857 126 K HN 0.163 nan 8.250 nan 0.000 0.464 127 T N -2.765 111.849 114.554 0.101 0.000 3.051 127 T HA 0.152 4.500 4.350 -0.002 0.000 0.255 127 T C 1.455 176.175 174.700 0.034 0.000 1.085 127 T CA 0.627 62.775 62.100 0.080 0.000 1.109 127 T CB 0.437 69.347 68.868 0.071 0.000 0.921 127 T HN 0.356 nan 8.240 nan 0.000 0.488 128 G N 1.147 109.975 108.800 0.047 0.000 2.148 128 G HA2 -0.212 3.746 3.960 -0.002 0.000 0.254 128 G HA3 -0.212 3.746 3.960 -0.002 0.000 0.254 128 G C 0.137 175.000 174.900 -0.062 0.000 0.981 128 G CA 0.649 45.763 45.100 0.024 0.000 0.670 128 G HN 0.594 nan 8.290 nan 0.000 0.528 129 L N -1.469 119.654 121.223 -0.167 0.000 2.727 129 L HA 0.945 5.283 4.340 -0.002 0.000 0.210 129 L C 0.728 177.429 176.870 -0.283 0.000 1.934 129 L CA -0.484 54.119 54.840 -0.394 0.000 2.874 129 L CB 0.084 41.543 42.059 -1.000 0.000 2.806 129 L HN 0.597 nan 8.230 nan 0.000 0.676 130 L N -2.599 118.426 121.223 -0.330 0.000 3.170 130 L HA 0.339 4.678 4.340 -0.002 0.000 0.286 130 L C -1.313 175.519 176.870 -0.064 0.000 1.006 130 L CA -0.569 54.185 54.840 -0.142 0.000 0.993 130 L CB 1.048 42.985 42.059 -0.203 0.000 1.549 130 L HN 0.187 nan 8.230 nan 0.000 0.387 131 L N 1.294 122.488 121.223 -0.050 0.000 2.583 131 L HA 0.405 4.744 4.340 -0.002 0.000 0.239 131 L C -0.566 176.355 176.870 0.084 0.000 1.347 131 L CA 0.294 55.099 54.840 -0.059 0.000 1.246 131 L CB -0.710 41.281 42.059 -0.112 0.000 1.496 131 L HN 0.662 nan 8.230 nan 0.000 0.413 132 D N 0.299 120.844 120.400 0.240 0.000 2.228 132 D HA 0.315 4.954 4.640 -0.002 0.000 0.247 132 D C -1.790 174.646 176.300 0.226 0.000 0.995 132 D CA -1.858 52.312 54.000 0.284 0.000 0.903 132 D CB 2.226 43.301 40.800 0.458 0.000 1.205 132 D HN -0.063 nan 8.370 nan 0.000 0.459 133 P HA -0.072 nan 4.420 nan 0.000 0.239 133 P C 0.474 177.813 177.300 0.065 0.000 1.184 133 P CA 0.397 63.525 63.100 0.047 0.000 0.760 133 P CB -0.059 31.613 31.700 -0.046 0.000 0.884 134 Y N 0.489 120.724 120.300 -0.108 0.000 2.274 134 Y HA -0.049 4.500 4.550 -0.002 0.000 0.290 134 Y C 0.475 176.195 175.900 -0.301 0.000 1.145 134 Y CA 0.222 58.184 58.100 -0.229 0.000 1.203 134 Y CB -0.809 37.471 38.460 -0.299 0.000 0.984 134 Y HN -0.206 nan 8.280 nan 0.000 0.533 135 F N -1.361 118.680 119.950 0.152 0.000 2.432 135 F HA 0.545 5.071 4.527 -0.002 0.000 0.329 135 F C 1.461 177.301 175.800 0.066 0.000 1.076 135 F CA -0.510 57.500 58.000 0.018 0.000 1.018 135 F CB 0.455 39.447 39.000 -0.013 0.000 1.201 135 F HN -0.115 nan 8.300 nan 0.000 0.489 136 A N 2.221 125.212 122.820 0.285 0.000 1.869 136 A HA -0.143 4.176 4.320 -0.002 0.000 0.218 136 A C 2.437 180.102 177.584 0.136 0.000 1.203 136 A CA 2.454 54.638 52.037 0.246 0.000 0.638 136 A CB -1.652 17.568 19.000 0.368 0.000 0.831 136 A HN 1.032 nan 8.150 nan 0.000 0.450 137 G N -0.488 108.362 108.800 0.083 0.000 2.783 137 G HA2 -0.464 3.495 3.960 -0.002 0.000 0.225 137 G HA3 -0.464 3.495 3.960 -0.002 0.000 0.225 137 G C 1.818 176.720 174.900 0.003 0.000 1.191 137 G CA 3.421 48.520 45.100 -0.002 0.000 0.774 137 G HN 1.056 nan 8.290 nan 0.000 0.632 138 T N -0.744 113.827 114.554 0.027 0.000 2.803 138 T HA -0.061 4.287 4.350 -0.002 0.000 0.269 138 T C 2.149 176.888 174.700 0.066 0.000 1.052 138 T CA 1.791 63.908 62.100 0.027 0.000 1.136 138 T CB -0.285 68.592 68.868 0.016 0.000 0.864 138 T HN 0.473 nan 8.240 nan 0.000 0.467 139 K N 0.714 121.148 120.400 0.058 0.000 2.147 139 K HA 0.028 4.347 4.320 -0.002 0.000 0.205 139 K C 2.355 179.031 176.600 0.127 0.000 1.049 139 K CA 1.078 57.397 56.287 0.053 0.000 0.936 139 K CB -0.413 32.114 32.500 0.045 0.000 0.722 139 K HN 0.250 nan 8.250 nan 0.000 0.446 140 V N 1.847 121.815 119.914 0.090 0.000 2.244 140 V HA -0.253 3.866 4.120 -0.002 0.000 0.244 140 V C 2.373 178.493 176.094 0.043 0.000 1.042 140 V CA 1.720 64.057 62.300 0.061 0.000 1.006 140 V CB -0.446 31.328 31.823 -0.082 0.000 0.641 140 V HN 0.312 nan 8.190 nan 0.000 0.446 141 K N -1.068 119.340 120.400 0.012 0.000 2.089 141 K HA -0.310 4.008 4.320 -0.002 0.000 0.210 141 K C 2.006 178.610 176.600 0.008 0.000 1.048 141 K CA 2.409 58.689 56.287 -0.011 0.000 0.926 141 K CB -0.402 32.087 32.500 -0.019 0.000 0.714 141 K HN 0.550 nan 8.250 nan 0.000 0.448 142 W N 1.469 122.700 121.300 -0.116 0.000 2.317 142 W HA -0.243 4.415 4.660 -0.002 0.000 0.318 142 W C 1.672 178.080 176.519 -0.184 0.000 1.227 142 W CA 2.153 59.409 57.345 -0.149 0.000 1.269 142 W CB -0.243 29.111 29.460 -0.176 0.000 1.155 142 W HN 0.041 nan 8.180 nan 0.000 0.484 143 I N 0.190 120.893 120.570 0.222 0.000 2.127 143 I HA -0.372 3.797 4.170 -0.002 0.000 0.241 143 I C 2.394 178.429 176.117 -0.136 0.000 1.075 143 I CA 1.611 62.930 61.300 0.032 0.000 1.334 143 I CB -1.000 37.053 38.000 0.089 0.000 1.040 143 I HN 0.021 nan 8.210 nan 0.000 0.405 144 L N 0.233 121.402 121.223 -0.090 0.000 2.187 144 L HA -0.246 4.092 4.340 -0.002 0.000 0.213 144 L C 1.883 178.657 176.870 -0.161 0.000 1.100 144 L CA 1.172 55.946 54.840 -0.110 0.000 0.765 144 L CB -0.608 41.398 42.059 -0.088 0.000 0.904 144 L HN 0.296 nan 8.230 nan 0.000 0.437 145 D N -0.838 119.425 120.400 -0.229 0.000 2.216 145 D HA -0.053 4.585 4.640 -0.002 0.000 0.208 145 D C 1.753 177.832 176.300 -0.367 0.000 0.960 145 D CA 0.784 54.621 54.000 -0.271 0.000 0.861 145 D CB 0.007 40.639 40.800 -0.281 0.000 0.985 145 D HN 0.274 nan 8.370 nan 0.000 0.493 146 N N -0.099 118.252 118.700 -0.581 0.000 2.282 146 N HA 0.036 4.775 4.740 -0.002 0.000 0.185 146 N C -0.092 175.153 175.510 -0.442 0.000 1.099 146 N CA 0.102 52.754 53.050 -0.665 0.000 0.878 146 N CB 1.695 39.368 38.487 -1.357 0.000 0.993 146 N HN -0.021 nan 8.380 nan 0.000 0.481 147 V N 2.330 122.038 119.914 -0.343 0.000 2.406 147 V HA 0.089 4.208 4.120 -0.002 0.000 0.272 147 V C 0.459 176.490 176.094 -0.105 0.000 1.043 147 V CA -0.804 61.393 62.300 -0.171 0.000 0.915 147 V CB 1.265 33.023 31.823 -0.109 0.000 0.988 147 V HN 0.059 nan 8.190 nan 0.000 0.466 148 E N 4.123 124.286 120.200 -0.063 0.000 2.558 148 E HA 0.271 4.620 4.350 -0.002 0.000 0.255 148 E C 1.286 177.866 176.600 -0.034 0.000 0.968 148 E CA 1.336 57.708 56.400 -0.046 0.000 0.939 148 E CB 0.151 29.837 29.700 -0.023 0.000 0.921 148 E HN 0.976 nan 8.360 nan 0.000 0.477 149 G N 3.175 111.951 108.800 -0.040 0.000 2.212 149 G HA2 -0.391 3.568 3.960 -0.002 0.000 0.266 149 G HA3 -0.391 3.568 3.960 -0.002 0.000 0.266 149 G C 1.175 176.053 174.900 -0.036 0.000 0.978 149 G CA 0.727 45.808 45.100 -0.031 0.000 0.632 149 G HN 0.974 nan 8.290 nan 0.000 0.537 150 A N 0.036 122.828 122.820 -0.047 0.000 1.917 150 A HA -0.047 4.271 4.320 -0.002 0.000 0.219 150 A C 2.323 179.873 177.584 -0.057 0.000 1.182 150 A CA 2.257 54.263 52.037 -0.051 0.000 0.633 150 A CB -0.445 18.512 19.000 -0.072 0.000 0.819 150 A HN 0.499 nan 8.150 nan 0.000 0.448 151 R N -0.888 119.573 120.500 -0.065 0.000 2.062 151 R HA -0.099 4.239 4.340 -0.002 0.000 0.229 151 R C 2.134 178.403 176.300 -0.050 0.000 1.128 151 R CA 1.515 57.577 56.100 -0.063 0.000 0.960 151 R CB -0.361 29.898 30.300 -0.068 0.000 0.855 151 R HN 0.571 nan 8.270 nan 0.000 0.432 152 E N 0.747 120.921 120.200 -0.043 0.000 2.114 152 E HA -0.213 4.136 4.350 -0.002 0.000 0.199 152 E C 1.895 178.477 176.600 -0.030 0.000 1.008 152 E CA 1.670 58.050 56.400 -0.034 0.000 0.810 152 E CB -0.032 29.651 29.700 -0.028 0.000 0.739 152 E HN 0.270 nan 8.360 nan 0.000 0.456 153 K N -0.162 120.221 120.400 -0.030 0.000 2.031 153 K HA 0.056 4.375 4.320 -0.002 0.000 0.205 153 K C 2.225 178.802 176.600 -0.039 0.000 1.049 153 K CA 0.969 57.242 56.287 -0.024 0.000 0.939 153 K CB -0.173 32.318 32.500 -0.015 0.000 0.717 153 K HN 0.120 nan 8.250 nan 0.000 0.438 154 A N 1.870 124.657 122.820 -0.055 0.000 2.024 154 A HA -0.198 4.121 4.320 -0.002 0.000 0.220 154 A C 1.418 178.961 177.584 -0.068 0.000 1.164 154 A CA 1.516 53.508 52.037 -0.075 0.000 0.643 154 A CB -0.309 18.643 19.000 -0.080 0.000 0.806 154 A HN 0.332 nan 8.150 nan 0.000 0.451 155 E N -0.828 119.340 120.200 -0.053 0.000 2.419 155 E HA 0.092 4.441 4.350 -0.002 0.000 0.190 155 E C 0.172 176.753 176.600 -0.033 0.000 1.040 155 E CA -0.138 56.235 56.400 -0.046 0.000 0.900 155 E CB -0.050 29.624 29.700 -0.043 0.000 1.054 155 E HN 0.724 nan 8.360 nan 0.000 0.462 156 N N -0.395 118.288 118.700 -0.027 0.000 2.159 156 N HA 0.071 4.810 4.740 -0.002 0.000 0.217 156 N C 0.727 176.236 175.510 -0.001 0.000 1.223 156 N CA 0.167 53.211 53.050 -0.010 0.000 0.896 156 N CB 1.410 39.896 38.487 -0.002 0.000 1.064 156 N HN 0.171 nan 8.380 nan 0.000 0.518 157 G N 1.587 110.372 108.800 -0.025 0.000 2.148 157 G HA2 -0.237 3.722 3.960 -0.002 0.000 0.254 157 G HA3 -0.237 3.722 3.960 -0.002 0.000 0.254 157 G C 0.321 175.203 174.900 -0.031 0.000 0.981 157 G CA 0.346 45.424 45.100 -0.037 0.000 0.670 157 G HN 0.305 nan 8.290 nan 0.000 0.528 158 D N -0.200 120.198 120.400 -0.003 0.000 2.347 158 D HA 0.169 4.808 4.640 -0.002 0.000 0.213 158 D C 1.455 177.718 176.300 -0.063 0.000 0.985 158 D CA 0.607 54.637 54.000 0.051 0.000 0.879 158 D CB 0.395 41.246 40.800 0.086 0.000 0.919 158 D HN 0.507 nan 8.370 nan 0.000 0.526 159 L N 0.329 121.457 121.223 -0.158 0.000 2.319 159 L HA 0.517 4.855 4.340 -0.002 0.000 0.267 159 L C -0.456 176.126 176.870 -0.479 0.000 1.011 159 L CA -0.799 53.869 54.840 -0.287 0.000 0.818 159 L CB 2.312 44.249 42.059 -0.203 0.000 1.316 159 L HN -0.301 nan 8.230 nan 0.000 0.432 160 L N 1.584 122.307 121.223 -0.834 0.000 2.410 160 L HA 0.455 4.793 4.340 -0.002 0.000 0.270 160 L C -0.862 175.356 176.870 -1.087 0.000 0.983 160 L CA -0.447 53.727 54.840 -1.110 0.000 0.822 160 L CB 2.436 43.386 42.059 -1.848 0.000 1.285 160 L HN 0.378 nan 8.230 nan 0.000 0.409 161 F N 2.040 121.614 119.950 -0.627 0.000 2.378 161 F HA 0.845 5.371 4.527 -0.002 0.000 0.325 161 F C 0.307 176.016 175.800 -0.151 0.000 1.097 161 F CA -0.254 57.530 58.000 -0.360 0.000 1.079 161 F CB 1.793 40.666 39.000 -0.211 0.000 1.240 161 F HN 0.376 nan 8.300 nan 0.000 0.519 162 G N 1.811 109.723 108.800 -1.480 0.000 2.658 162 G HA2 0.425 4.384 3.960 -0.002 0.000 0.301 162 G HA3 0.425 4.384 3.960 -0.002 0.000 0.301 162 G C -1.230 173.246 174.900 -0.708 0.000 1.481 162 G CA -0.402 44.164 45.100 -0.890 0.000 0.931 162 G HN 0.898 nan 8.290 nan 0.000 0.573 163 T N 0.125 114.412 114.554 -0.444 0.000 2.816 163 T HA 0.406 4.754 4.350 -0.002 0.000 0.282 163 T C 1.670 176.386 174.700 0.027 0.000 0.993 163 T CA -0.495 61.551 62.100 -0.089 0.000 0.994 163 T CB 1.099 69.998 68.868 0.052 0.000 1.025 163 T HN 0.243 nan 8.240 nan 0.000 0.529 164 I N 2.331 122.958 120.570 0.095 0.000 2.181 164 I HA -0.246 3.923 4.170 -0.002 0.000 0.247 164 I C 2.394 178.594 176.117 0.137 0.000 1.081 164 I CA 1.650 63.047 61.300 0.160 0.000 1.340 164 I CB -0.930 37.171 38.000 0.168 0.000 1.036 164 I HN 0.898 nan 8.210 nan 0.000 0.417 165 D N -0.632 119.805 120.400 0.062 0.000 2.103 165 D HA -0.226 4.412 4.640 -0.002 0.000 0.190 165 D C 1.884 178.183 176.300 -0.002 0.000 0.997 165 D CA 2.404 56.407 54.000 0.004 0.000 0.833 165 D CB -1.336 39.431 40.800 -0.055 0.000 0.961 165 D HN 0.290 nan 8.370 nan 0.000 0.447 166 T N -0.130 114.434 114.554 0.016 0.000 2.737 166 T HA -0.194 4.155 4.350 -0.002 0.000 0.269 166 T C 1.526 176.334 174.700 0.180 0.000 1.040 166 T CA 1.343 63.485 62.100 0.070 0.000 1.142 166 T CB -0.666 68.233 68.868 0.051 0.000 0.861 166 T HN 0.416 nan 8.240 nan 0.000 0.456 167 W N 1.640 122.881 121.300 -0.098 0.000 2.379 167 W HA -0.065 4.593 4.660 -0.002 0.000 0.307 167 W C 1.663 178.000 176.519 -0.303 0.000 1.200 167 W CA 0.702 57.825 57.345 -0.370 0.000 1.297 167 W CB -0.373 28.882 29.460 -0.342 0.000 1.140 167 W HN 0.232 nan 8.180 nan 0.000 0.507 168 L N 0.351 121.440 121.223 -0.224 0.000 2.005 168 L HA -0.248 4.091 4.340 -0.002 0.000 0.207 168 L C 2.466 179.162 176.870 -0.291 0.000 1.072 168 L CA 1.240 55.910 54.840 -0.284 0.000 0.744 168 L CB -1.432 40.625 42.059 -0.003 0.000 0.895 168 L HN -0.210 nan 8.230 nan 0.000 0.433 169 V N -1.098 118.727 119.914 -0.148 0.000 2.332 169 V HA -0.312 3.806 4.120 -0.002 0.000 0.248 169 V C 2.090 178.108 176.094 -0.127 0.000 1.055 169 V CA 2.039 64.267 62.300 -0.119 0.000 1.038 169 V CB -0.637 31.123 31.823 -0.105 0.000 0.651 169 V HN 0.593 nan 8.190 nan 0.000 0.450 170 W N 1.045 122.168 121.300 -0.295 0.000 2.355 170 W HA -0.140 4.519 4.660 -0.002 0.000 0.309 170 W C 2.537 178.755 176.519 -0.501 0.000 1.206 170 W CA 1.712 58.897 57.345 -0.267 0.000 1.284 170 W CB -0.087 29.300 29.460 -0.121 0.000 1.145 170 W HN -0.010 nan 8.180 nan 0.000 0.502 171 K N -0.046 119.897 120.400 -0.762 0.000 2.001 171 K HA -0.176 4.143 4.320 -0.002 0.000 0.208 171 K C 1.949 177.980 176.600 -0.947 0.000 1.048 171 K CA 1.433 56.967 56.287 -1.255 0.000 0.932 171 K CB -1.476 29.585 32.500 -2.399 0.000 0.715 171 K HN 0.238 nan 8.250 nan 0.000 0.437 172 L N 1.930 122.738 121.223 -0.693 0.000 2.131 172 L HA -0.127 4.212 4.340 -0.002 0.000 0.210 172 L C 2.018 178.770 176.870 -0.198 0.000 1.092 172 L CA 1.893 56.613 54.840 -0.201 0.000 0.759 172 L CB -0.651 41.405 42.059 -0.006 0.000 0.903 172 L HN 0.219 nan 8.230 nan 0.000 0.435 173 S N -1.158 114.384 115.700 -0.263 0.000 2.593 173 S HA 0.256 4.725 4.470 -0.002 0.000 0.217 173 S C 1.376 175.810 174.600 -0.276 0.000 0.966 173 S CA 0.141 58.210 58.200 -0.217 0.000 0.914 173 S CB -0.610 62.492 63.200 -0.163 0.000 0.776 173 S HN 0.752 nan 8.310 nan 0.000 0.523 174 G N 2.304 110.890 108.800 -0.356 0.000 2.246 174 G HA2 -0.301 3.657 3.960 -0.002 0.000 0.273 174 G HA3 -0.301 3.657 3.960 -0.002 0.000 0.273 174 G C 0.329 174.935 174.900 -0.490 0.000 1.055 174 G CA 0.097 44.995 45.100 -0.338 0.000 0.851 174 G HN 0.612 nan 8.290 nan 0.000 0.500 175 K N -3.298 116.574 120.400 -0.880 0.000 3.446 175 K HA -0.295 4.024 4.320 -0.002 0.000 0.312 175 K C 1.941 178.261 176.600 -0.467 0.000 1.329 175 K CA 1.427 56.995 56.287 -1.198 0.000 0.935 175 K CB -1.931 30.000 32.500 -0.948 0.000 1.281 175 K HN 1.426 nan 8.250 nan 0.000 0.457 176 A N 0.763 123.406 122.820 -0.296 0.000 1.929 176 A HA 0.320 4.638 4.320 -0.002 0.000 0.216 176 A C 0.995 178.584 177.584 0.007 0.000 1.176 176 A CA 1.405 53.380 52.037 -0.103 0.000 0.628 176 A CB 0.131 19.078 19.000 -0.088 0.000 0.816 176 A HN 0.516 nan 8.150 nan 0.000 0.444 177 A N -1.050 121.790 122.820 0.034 0.000 2.356 177 A HA 0.585 4.903 4.320 -0.002 0.000 0.310 177 A C -0.636 177.171 177.584 0.372 0.000 1.075 177 A CA -0.372 51.763 52.037 0.164 0.000 0.746 177 A CB 0.513 19.578 19.000 0.109 0.000 1.221 177 A HN 0.443 nan 8.150 nan 0.000 0.443 178 H N 3.499 122.753 119.070 0.307 0.000 2.340 178 H HA 0.489 5.044 4.556 -0.002 0.000 0.233 178 H C -1.263 174.177 175.328 0.187 0.000 1.435 178 H CA -0.362 55.894 56.048 0.347 0.000 1.389 178 H CB 0.044 30.000 29.762 0.323 0.000 1.491 178 H HN 0.687 nan 8.280 nan 0.000 0.518 179 I N -0.275 120.270 120.570 -0.041 0.000 3.108 179 I HA 0.662 4.830 4.170 -0.002 0.000 0.312 179 I C -0.429 175.576 176.117 -0.186 0.000 1.095 179 I CA -0.918 60.315 61.300 -0.111 0.000 1.000 179 I CB 2.038 40.013 38.000 -0.042 0.000 1.229 179 I HN 0.157 nan 8.210 nan 0.000 0.454 180 T N 0.421 114.867 114.554 -0.179 0.000 2.778 180 T HA 0.600 4.949 4.350 -0.002 0.000 0.293 180 T C -1.792 172.743 174.700 -0.275 0.000 1.144 180 T CA -0.371 61.606 62.100 -0.205 0.000 1.010 180 T CB 1.282 70.099 68.868 -0.085 0.000 1.325 180 T HN 1.072 nan 8.240 nan 0.000 0.515 181 D N -0.108 120.127 120.400 -0.275 0.000 2.525 181 D HA 0.286 4.925 4.640 -0.002 0.000 0.249 181 D C 0.709 176.770 176.300 -0.399 0.000 1.072 181 D CA -0.567 53.250 54.000 -0.304 0.000 1.067 181 D CB 0.328 41.056 40.800 -0.119 0.000 1.282 181 D HN 0.526 nan 8.370 nan 0.000 0.587 182 Y N 0.481 120.621 120.300 -0.267 0.000 2.097 182 Y HA -0.248 4.300 4.550 -0.002 0.000 0.282 182 Y C 2.968 178.643 175.900 -0.375 0.000 1.152 182 Y CA 2.297 60.149 58.100 -0.414 0.000 1.136 182 Y CB -1.002 37.304 38.460 -0.257 0.000 0.975 182 Y HN 0.525 nan 8.280 nan 0.000 0.498 183 S N 0.296 115.967 115.700 -0.049 0.000 2.369 183 S HA -0.283 4.186 4.470 -0.002 0.000 0.225 183 S C 1.901 176.447 174.600 -0.091 0.000 1.043 183 S CA 1.700 59.864 58.200 -0.060 0.000 1.074 183 S CB -0.886 62.307 63.200 -0.012 0.000 0.962 183 S HN 0.472 nan 8.310 nan 0.000 0.433 184 N N 2.567 121.206 118.700 -0.101 0.000 2.120 184 N HA 0.005 4.743 4.740 -0.002 0.000 0.188 184 N C 2.055 177.518 175.510 -0.078 0.000 1.024 184 N CA 1.493 54.502 53.050 -0.067 0.000 0.852 184 N CB -0.930 37.524 38.487 -0.055 0.000 1.003 184 N HN 0.646 nan 8.380 nan 0.000 0.424 185 A N 1.016 123.677 122.820 -0.264 0.000 1.933 185 A HA -0.147 4.172 4.320 -0.002 0.000 0.218 185 A C 2.320 179.747 177.584 -0.261 0.000 1.175 185 A CA 2.038 53.821 52.037 -0.423 0.000 0.628 185 A CB -0.775 17.447 19.000 -1.298 0.000 0.814 185 A HN 0.471 nan 8.150 nan 0.000 0.444 186 S N -0.723 114.832 115.700 -0.243 0.000 2.500 186 S HA -0.071 4.398 4.470 -0.002 0.000 0.239 186 S C 1.410 176.047 174.600 0.063 0.000 0.989 186 S CA 0.792 59.009 58.200 0.027 0.000 0.951 186 S CB -0.209 63.008 63.200 0.029 0.000 0.759 186 S HN 0.525 nan 8.310 nan 0.000 0.523 187 R N 1.325 121.868 120.500 0.070 0.000 2.393 187 R HA 0.186 4.524 4.340 -0.002 0.000 0.244 187 R C 1.754 178.182 176.300 0.213 0.000 0.920 187 R CA 0.942 57.120 56.100 0.129 0.000 1.076 187 R CB -0.925 29.441 30.300 0.109 0.000 1.119 187 R HN 0.760 nan 8.270 nan 0.000 0.524 188 T N -2.139 112.552 114.554 0.229 0.000 3.054 188 T HA 0.147 4.496 4.350 -0.002 0.000 0.259 188 T C 0.879 175.708 174.700 0.216 0.000 1.092 188 T CA -0.089 62.182 62.100 0.285 0.000 1.121 188 T CB 0.186 69.295 68.868 0.401 0.000 0.912 188 T HN 0.070 nan 8.240 nan 0.000 0.489 192 N N 6.566 124.936 118.700 -0.550 0.000 2.415 192 N HA 0.183 4.922 4.740 -0.002 0.000 0.250 192 N C 1.143 176.395 175.510 -0.431 0.000 1.127 192 N CA -0.170 52.675 53.050 -0.342 0.000 0.945 192 N CB 0.602 38.933 38.487 -0.260 0.000 1.196 192 N HN 0.781 nan 8.380 nan 0.000 0.499 193 I N 0.849 121.372 120.570 -0.079 0.000 3.083 193 I HA -0.081 4.087 4.170 -0.002 0.000 0.273 193 I C 0.616 176.677 176.117 -0.093 0.000 1.297 193 I CA 0.862 62.181 61.300 0.033 0.000 1.452 193 I CB -0.163 37.874 38.000 0.062 0.000 1.078 193 I HN 0.414 nan 8.210 nan 0.000 0.484 194 H N 0.860 119.930 119.070 -0.001 0.000 2.476 194 H HA 0.109 4.664 4.556 -0.002 0.000 0.292 194 H C 0.902 176.204 175.328 -0.044 0.000 1.019 194 H CA 0.812 56.849 56.048 -0.019 0.000 1.330 194 H CB 0.269 29.987 29.762 -0.073 0.000 1.451 194 H HN 0.395 nan 8.280 nan 0.000 0.535 195 D N 0.875 121.276 120.400 0.002 0.000 2.349 195 D HA 0.075 4.713 4.640 -0.002 0.000 0.215 195 D C 0.796 177.025 176.300 -0.118 0.000 1.016 195 D CA 0.025 53.989 54.000 -0.060 0.000 0.870 195 D CB 0.389 41.134 40.800 -0.090 0.000 0.917 195 D HN 0.160 nan 8.370 nan 0.000 0.524 196 L N 0.894 121.997 121.223 -0.200 0.000 3.677 196 L HA -0.278 4.060 4.340 -0.002 0.000 0.464 196 L C -0.125 176.584 176.870 -0.268 0.000 1.278 196 L CA 0.568 55.327 54.840 -0.134 0.000 0.806 196 L CB -1.820 40.292 42.059 0.089 0.000 1.610 196 L HN 0.302 nan 8.230 nan 0.000 0.867 197 E N -2.053 117.653 120.200 -0.822 0.000 2.416 197 E HA 0.376 4.725 4.350 -0.002 0.000 0.280 197 E C -0.924 175.272 176.600 -0.673 0.000 1.055 197 E CA -1.163 54.913 56.400 -0.540 0.000 0.825 197 E CB 0.568 30.157 29.700 -0.184 0.000 1.312 197 E HN 0.140 nan 8.360 nan 0.000 0.452 198 W N 1.403 122.633 121.300 -0.116 0.000 2.170 198 W HA 0.129 4.787 4.660 -0.002 0.000 0.342 198 W C 0.534 176.989 176.519 -0.107 0.000 1.294 198 W CA 0.214 57.534 57.345 -0.041 0.000 1.246 198 W CB 0.420 29.914 29.460 0.056 0.000 1.156 198 W HN 0.359 nan 8.180 nan 0.000 0.572 199 D N 2.582 123.083 120.400 0.169 0.000 2.317 199 D HA 0.019 4.658 4.640 -0.002 0.000 0.234 199 D C 0.467 176.800 176.300 0.054 0.000 1.112 199 D CA -0.139 53.888 54.000 0.046 0.000 0.840 199 D CB 1.048 41.839 40.800 -0.016 0.000 1.078 199 D HN 0.366 nan 8.370 nan 0.000 0.486 200 D N 2.654 123.073 120.400 0.031 0.000 2.218 200 D HA -0.161 4.477 4.640 -0.002 0.000 0.204 200 D C 1.415 177.707 176.300 -0.013 0.000 0.976 200 D CA 0.791 54.799 54.000 0.013 0.000 0.853 200 D CB 0.329 41.134 40.800 0.009 0.000 0.939 200 D HN 0.662 nan 8.370 nan 0.000 0.481 201 E N 0.470 120.651 120.200 -0.031 0.000 2.016 201 E HA -0.095 4.254 4.350 -0.002 0.000 0.190 201 E C 2.296 178.854 176.600 -0.070 0.000 0.985 201 E CA 0.313 56.684 56.400 -0.049 0.000 0.802 201 E CB -0.053 29.605 29.700 -0.069 0.000 0.762 201 E HN 0.153 nan 8.360 nan 0.000 0.448 202 L N 0.910 122.068 121.223 -0.108 0.000 2.051 202 L HA -0.263 4.076 4.340 -0.002 0.000 0.214 202 L C 2.716 179.594 176.870 0.014 0.000 1.076 202 L CA 1.129 55.905 54.840 -0.107 0.000 0.758 202 L CB -0.597 41.428 42.059 -0.058 0.000 0.890 202 L HN 0.286 nan 8.230 nan 0.000 0.433 203 L N -0.568 120.654 121.223 -0.001 0.000 2.083 203 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 203 L C 2.560 179.406 176.870 -0.040 0.000 1.083 203 L CA 1.294 56.115 54.840 -0.032 0.000 0.752 203 L CB -0.496 41.527 42.059 -0.059 0.000 0.899 203 L HN 0.323 nan 8.230 nan 0.000 0.433 204 E N -0.272 119.907 120.200 -0.034 0.000 2.107 204 E HA -0.183 4.165 4.350 -0.002 0.000 0.191 204 E C 2.157 178.731 176.600 -0.043 0.000 0.982 204 E CA 0.754 57.132 56.400 -0.037 0.000 0.809 204 E CB 0.011 29.695 29.700 -0.028 0.000 0.756 204 E HN 0.275 nan 8.360 nan 0.000 0.459 205 L N 0.287 121.487 121.223 -0.038 0.000 2.056 205 L HA -0.136 4.203 4.340 -0.002 0.000 0.207 205 L C 2.082 178.933 176.870 -0.032 0.000 1.078 205 L CA 1.466 56.265 54.840 -0.069 0.000 0.749 205 L CB -0.462 41.567 42.059 -0.051 0.000 0.901 205 L HN 0.129 nan 8.230 nan 0.000 0.433 206 L N -0.043 121.191 121.223 0.017 0.000 2.627 206 L HA 0.033 4.372 4.340 -0.002 0.000 0.233 206 L C 0.780 177.621 176.870 -0.048 0.000 1.144 206 L CA 0.491 55.328 54.840 -0.005 0.000 0.892 206 L CB -1.101 40.967 42.059 0.015 0.000 1.039 206 L HN 0.518 nan 8.230 nan 0.000 0.442 207 T N -2.843 111.678 114.554 -0.055 0.000 3.760 207 T HA -0.189 4.159 4.350 -0.002 0.000 0.366 207 T C -0.051 174.600 174.700 -0.082 0.000 0.761 207 T CA 0.189 62.249 62.100 -0.066 0.000 1.887 207 T CB -2.750 66.079 68.868 -0.067 0.000 1.811 207 T HN 0.049 nan 8.240 nan 0.000 0.749 208 V N 1.949 121.805 119.914 -0.098 0.000 2.334 208 V HA 0.470 4.588 4.120 -0.002 0.000 0.281 208 V C -1.709 174.298 176.094 -0.145 0.000 1.016 208 V CA -2.010 60.207 62.300 -0.138 0.000 0.832 208 V CB 1.315 33.020 31.823 -0.197 0.000 0.999 208 V HN 0.312 nan 8.190 nan 0.000 0.439 209 P HA 0.064 nan 4.420 nan 0.000 0.267 209 P C 0.526 177.728 177.300 -0.163 0.000 1.201 209 P CA -0.055 62.971 63.100 -0.123 0.000 0.775 209 P CB 0.788 32.424 31.700 -0.107 0.000 0.854 210 K N 1.706 122.023 120.400 -0.139 0.000 2.459 210 K HA -0.004 4.315 4.320 -0.002 0.000 0.193 210 K C 0.880 177.389 176.600 -0.152 0.000 1.030 210 K CA 0.044 56.228 56.287 -0.171 0.000 1.026 210 K CB -0.073 32.369 32.500 -0.097 0.000 0.809 210 K HN 0.564 nan 8.250 nan 0.000 0.504 214 P HA 0.247 nan 4.420 nan 0.000 0.280 214 P C -1.507 175.948 177.300 0.258 0.000 1.272 214 P CA -0.500 62.486 63.100 -0.190 0.000 0.819 214 P CB 0.795 32.105 31.700 -0.650 0.000 1.122 215 E N 0.009 120.314 120.200 0.175 0.000 2.200 215 E HA 0.366 4.715 4.350 -0.002 0.000 0.283 215 E C -0.501 176.140 176.600 0.070 0.000 1.015 215 E CA -1.042 55.492 56.400 0.223 0.000 0.819 215 E CB 0.768 30.567 29.700 0.164 0.000 1.081 215 E HN 0.028 nan 8.360 nan 0.000 0.397 216 V N 3.706 123.601 119.914 -0.031 0.000 2.843 216 V HA 0.106 4.225 4.120 -0.002 0.000 0.305 216 V C 0.478 176.374 176.094 -0.331 0.000 1.065 216 V CA 0.149 62.260 62.300 -0.315 0.000 1.116 216 V CB 0.613 32.115 31.823 -0.534 0.000 0.968 216 V HN 0.722 nan 8.190 nan 0.000 0.487 217 K N 1.418 121.550 120.400 -0.447 0.000 2.430 217 K HA 0.740 5.058 4.320 -0.002 0.000 0.268 217 K C -0.121 176.249 176.600 -0.383 0.000 1.043 217 K CA -0.511 55.618 56.287 -0.264 0.000 0.899 217 K CB 2.065 34.643 32.500 0.130 0.000 1.472 217 K HN 0.678 nan 8.250 nan 0.000 0.451 218 A N 0.361 123.168 122.820 -0.022 0.000 2.325 218 A HA 0.201 4.520 4.320 -0.002 0.000 0.260 218 A C 0.998 178.682 177.584 0.167 0.000 1.133 218 A CA 0.405 52.544 52.037 0.169 0.000 0.801 218 A CB -0.027 19.058 19.000 0.142 0.000 1.092 218 A HN 0.613 nan 8.150 nan 0.000 0.504 219 S N -0.965 114.832 115.700 0.161 0.000 2.456 219 S HA 0.085 4.553 4.470 -0.002 0.000 0.224 219 S C 0.954 175.603 174.600 0.082 0.000 1.035 219 S CA 0.890 59.164 58.200 0.123 0.000 0.940 219 S CB 0.040 63.264 63.200 0.040 0.000 0.799 219 S HN 0.706 nan 8.310 nan 0.000 0.508 220 S N 1.601 117.299 115.700 -0.003 0.000 2.601 220 S HA 0.500 4.969 4.470 -0.002 0.000 0.312 220 S C -0.886 173.631 174.600 -0.138 0.000 1.107 220 S CA -0.528 57.640 58.200 -0.054 0.000 1.129 220 S CB 0.164 63.339 63.200 -0.042 0.000 0.982 220 S HN 0.417 nan 8.310 nan 0.000 0.469 221 E N 3.359 123.363 120.200 -0.327 0.000 2.478 221 E HA 0.198 4.547 4.350 -0.002 0.000 0.293 221 E C -1.629 174.541 176.600 -0.717 0.000 1.011 221 E CA -0.665 55.451 56.400 -0.473 0.000 0.834 221 E CB 1.161 30.559 29.700 -0.504 0.000 1.226 221 E HN 0.355 nan 8.360 nan 0.000 0.419 222 V N 5.760 125.439 119.914 -0.391 0.000 2.377 222 V HA 0.006 4.125 4.120 -0.002 0.000 0.254 222 V C 0.319 176.255 176.094 -0.264 0.000 1.060 222 V CA 0.495 62.634 62.300 -0.268 0.000 1.068 222 V CB -0.758 30.989 31.823 -0.127 0.000 1.113 222 V HN 0.644 nan 8.190 nan 0.000 0.484 223 Y N 3.329 123.614 120.300 -0.026 0.000 2.561 223 Y HA 0.382 4.931 4.550 -0.002 0.000 0.291 223 Y C 1.565 177.451 175.900 -0.022 0.000 1.141 223 Y CA 0.749 58.836 58.100 -0.021 0.000 1.303 223 Y CB 0.163 38.609 38.460 -0.023 0.000 1.015 223 Y HN 0.766 nan 8.280 nan 0.000 0.547 224 G N -0.604 108.247 108.800 0.085 0.000 2.352 224 G HA2 0.200 4.159 3.960 -0.002 0.000 0.283 224 G HA3 0.200 4.159 3.960 -0.002 0.000 0.283 224 G C -1.672 173.223 174.900 -0.008 0.000 1.308 224 G CA -1.237 43.880 45.100 0.029 0.000 0.892 224 G HN -0.088 nan 8.290 nan 0.000 0.504 225 K N 0.142 120.520 120.400 -0.036 0.000 2.267 225 K HA 0.648 4.967 4.320 -0.002 0.000 0.246 225 K C 0.129 176.671 176.600 -0.096 0.000 0.954 225 K CA -0.466 55.781 56.287 -0.067 0.000 0.824 225 K CB 1.935 34.401 32.500 -0.056 0.000 1.167 225 K HN 0.833 nan 8.250 nan 0.000 0.431 226 T N -0.384 114.088 114.554 -0.136 0.000 2.888 226 T HA 0.229 4.578 4.350 -0.002 0.000 0.301 226 T C 0.808 175.433 174.700 -0.125 0.000 1.001 226 T CA -0.791 61.222 62.100 -0.145 0.000 1.147 226 T CB -0.261 68.476 68.868 -0.217 0.000 0.931 226 T HN 0.519 nan 8.240 nan 0.000 0.541 227 I N 1.519 121.980 120.570 -0.182 0.000 2.692 227 I HA 0.133 4.302 4.170 -0.002 0.000 0.284 227 I C 1.398 177.353 176.117 -0.271 0.000 1.159 227 I CA -0.749 60.388 61.300 -0.272 0.000 1.423 227 I CB 0.452 38.149 38.000 -0.506 0.000 1.380 227 I HN 0.734 nan 8.210 nan 0.000 0.580 228 D N 6.341 126.646 120.400 -0.158 0.000 2.204 228 D HA -0.363 4.275 4.640 -0.002 0.000 0.189 228 D C 1.751 177.999 176.300 -0.086 0.000 1.006 228 D CA 2.592 56.564 54.000 -0.048 0.000 0.855 228 D CB -1.012 39.804 40.800 0.027 0.000 0.946 228 D HN 0.917 nan 8.370 nan 0.000 0.448 229 Y N -0.239 119.999 120.300 -0.104 0.000 2.403 229 Y HA -0.021 4.527 4.550 -0.002 0.000 0.291 229 Y C 1.873 177.593 175.900 -0.301 0.000 1.143 229 Y CA 1.037 59.009 58.100 -0.214 0.000 1.257 229 Y CB -0.910 37.389 38.460 -0.269 0.000 0.984 229 Y HN 0.071 nan 8.280 nan 0.000 0.550 230 H N -1.181 117.719 119.070 -0.284 0.000 2.517 230 H HA 0.190 4.745 4.556 -0.002 0.000 0.282 230 H C -0.630 174.601 175.328 -0.160 0.000 1.023 230 H CA -0.150 55.800 56.048 -0.163 0.000 1.169 230 H CB 0.033 29.762 29.762 -0.054 0.000 1.454 230 H HN 0.477 nan 8.280 nan 0.000 0.556 231 F N 0.253 119.993 119.950 -0.350 0.000 2.453 231 F HA 0.114 4.640 4.527 -0.002 0.000 0.382 231 F C -0.747 174.939 175.800 -0.190 0.000 1.495 231 F CA -0.664 57.108 58.000 -0.379 0.000 1.071 231 F CB -0.363 38.600 39.000 -0.061 0.000 1.577 231 F HN -0.093 nan 8.300 nan 0.000 0.508 232 Y N -0.617 119.624 120.300 -0.098 0.000 3.589 232 Y HA -0.167 4.382 4.550 -0.002 0.000 0.218 232 Y C 1.470 177.353 175.900 -0.027 0.000 1.234 232 Y CA 0.674 58.705 58.100 -0.114 0.000 1.576 232 Y CB -1.756 36.550 38.460 -0.258 0.000 1.487 232 Y HN 0.654 nan 8.280 nan 0.000 0.616 233 G N -2.006 106.843 108.800 0.083 0.000 2.176 233 G HA2 -0.261 3.697 3.960 -0.002 0.000 0.253 233 G HA3 -0.261 3.697 3.960 -0.002 0.000 0.253 233 G C 0.140 175.107 174.900 0.111 0.000 0.979 233 G CA 0.279 45.431 45.100 0.087 0.000 0.641 233 G HN 0.425 nan 8.290 nan 0.000 0.530 234 Q N 0.059 119.969 119.800 0.184 0.000 2.204 234 Q HA 0.579 4.918 4.340 -0.002 0.000 0.254 234 Q C -0.057 176.038 176.000 0.159 0.000 0.981 234 Q CA -0.386 55.541 55.803 0.207 0.000 0.897 234 Q CB 1.073 30.019 28.738 0.347 0.000 1.273 234 Q HN 0.549 nan 8.270 nan 0.000 0.464 235 E N 0.858 121.109 120.200 0.085 0.000 3.167 235 E HA 0.274 4.622 4.350 -0.002 0.000 0.212 235 E C -0.794 175.789 176.600 -0.030 0.000 1.143 235 E CA -0.193 56.213 56.400 0.010 0.000 1.002 235 E CB 1.121 30.820 29.700 -0.002 0.000 1.315 235 E HN 0.177 nan 8.360 nan 0.000 0.422 236 V N 3.492 123.348 119.914 -0.097 0.000 2.686 236 V HA 0.156 4.275 4.120 -0.002 0.000 0.295 236 V C -1.819 174.170 176.094 -0.175 0.000 1.055 236 V CA -1.584 60.614 62.300 -0.169 0.000 1.050 236 V CB 0.610 32.204 31.823 -0.382 0.000 0.984 236 V HN 0.392 nan 8.190 nan 0.000 0.482 237 P HA 0.264 nan 4.420 nan 0.000 0.276 237 P C -0.668 176.580 177.300 -0.087 0.000 1.235 237 P CA -0.036 63.013 63.100 -0.086 0.000 0.772 237 P CB 0.669 32.333 31.700 -0.061 0.000 0.871 238 I N 2.826 123.371 120.570 -0.042 0.000 2.291 238 I HA 0.317 4.485 4.170 -0.002 0.000 0.290 238 I C 0.953 177.137 176.117 0.111 0.000 1.050 238 I CA -0.274 61.037 61.300 0.020 0.000 1.245 238 I CB 0.827 38.851 38.000 0.040 0.000 1.405 238 I HN 0.351 nan 8.210 nan 0.000 0.478 239 A N 5.301 128.165 122.820 0.073 0.000 2.705 239 A HA 0.698 5.017 4.320 -0.002 0.000 0.294 239 A C 0.445 178.077 177.584 0.080 0.000 1.039 239 A CA -0.314 51.728 52.037 0.008 0.000 1.005 239 A CB 0.227 19.192 19.000 -0.058 0.000 1.192 239 A HN 0.757 nan 8.150 nan 0.000 0.513 240 G N -0.133 108.825 108.800 0.264 0.000 2.334 240 G HA2 0.509 4.468 3.960 -0.002 0.000 0.290 240 G HA3 0.509 4.468 3.960 -0.002 0.000 0.290 240 G C -1.505 173.512 174.900 0.195 0.000 1.310 240 G CA -0.215 45.020 45.100 0.226 0.000 1.308 240 G HN 0.413 nan 8.290 nan 0.000 0.612 241 V N 0.671 120.697 119.914 0.187 0.000 2.823 241 V HA 0.994 5.112 4.120 -0.002 0.000 0.312 241 V C 0.162 176.259 176.094 0.004 0.000 1.072 241 V CA -0.022 62.279 62.300 0.002 0.000 0.937 241 V CB 1.723 33.407 31.823 -0.232 0.000 1.013 241 V HN 1.904 nan 8.190 nan 0.000 0.430 242 A N 2.327 125.138 122.820 -0.015 0.000 2.596 242 A HA 0.660 4.979 4.320 -0.002 0.000 0.305 242 A C -0.168 177.411 177.584 -0.007 0.000 1.032 242 A CA -0.065 51.965 52.037 -0.011 0.000 0.776 242 A CB 0.456 19.448 19.000 -0.014 0.000 1.253 242 A HN 1.607 nan 8.150 nan 0.000 0.402 243 G N 1.406 110.196 108.800 -0.016 0.000 2.368 243 G HA2 0.303 4.261 3.960 -0.002 0.000 0.233 243 G HA3 0.303 4.261 3.960 -0.002 0.000 0.233 243 G C 0.653 175.537 174.900 -0.027 0.000 1.267 243 G CA 0.708 45.789 45.100 -0.032 0.000 0.873 243 G HN 1.149 nan 8.290 nan 0.000 0.539 244 D N 1.502 121.875 120.400 -0.044 0.000 2.133 244 D HA -0.220 4.419 4.640 -0.002 0.000 0.192 244 D C 1.876 178.156 176.300 -0.032 0.000 1.001 244 D CA 1.575 55.560 54.000 -0.024 0.000 0.844 244 D CB -0.164 40.618 40.800 -0.028 0.000 0.944 244 D HN 0.403 nan 8.370 nan 0.000 0.447 245 Q N -0.085 119.650 119.800 -0.109 0.000 2.119 245 Q HA -0.080 4.259 4.340 -0.002 0.000 0.201 245 Q C 2.314 178.322 176.000 0.012 0.000 0.972 245 Q CA 1.195 56.952 55.803 -0.077 0.000 0.847 245 Q CB -0.390 28.233 28.738 -0.191 0.000 0.903 245 Q HN 0.456 nan 8.270 nan 0.000 0.433 246 Q N 0.644 120.457 119.800 0.022 0.000 2.084 246 Q HA -0.040 4.299 4.340 -0.002 0.000 0.202 246 Q C 2.055 178.131 176.000 0.127 0.000 0.978 246 Q CA 1.691 57.549 55.803 0.092 0.000 0.844 246 Q CB -0.540 28.253 28.738 0.092 0.000 0.898 246 Q HN 0.422 nan 8.270 nan 0.000 0.426 247 A N 0.755 123.627 122.820 0.086 0.000 1.908 247 A HA -0.190 4.129 4.320 -0.002 0.000 0.218 247 A C 2.285 179.948 177.584 0.131 0.000 1.181 247 A CA 1.903 54.007 52.037 0.110 0.000 0.627 247 A CB -1.135 17.914 19.000 0.082 0.000 0.818 247 A HN 0.400 nan 8.150 nan 0.000 0.445 248 A N -0.739 122.138 122.820 0.094 0.000 1.940 248 A HA -0.067 4.252 4.320 -0.002 0.000 0.219 248 A C 2.142 179.763 177.584 0.061 0.000 1.176 248 A CA 1.777 53.865 52.037 0.084 0.000 0.631 248 A CB -0.600 18.449 19.000 0.083 0.000 0.814 248 A HN 0.653 nan 8.150 nan 0.000 0.446 249 L N -1.904 119.366 121.223 0.077 0.000 2.046 249 L HA -0.083 4.256 4.340 -0.002 0.000 0.208 249 L C 2.195 179.059 176.870 -0.010 0.000 1.077 249 L CA 2.088 56.957 54.840 0.049 0.000 0.747 249 L CB -0.637 41.492 42.059 0.118 0.000 0.896 249 L HN 0.416 nan 8.230 nan 0.000 0.432 250 F N 0.103 119.993 119.950 -0.100 0.000 2.146 250 F HA 0.011 4.536 4.527 -0.002 0.000 0.298 250 F C 2.165 177.805 175.800 -0.268 0.000 1.096 250 F CA 1.440 59.322 58.000 -0.197 0.000 1.275 250 F CB -0.724 38.187 39.000 -0.149 0.000 1.008 250 F HN 0.119 nan 8.300 nan 0.000 0.480 251 G N -1.014 107.737 108.800 -0.082 0.000 2.848 251 G HA2 -0.107 3.851 3.960 -0.002 0.000 0.208 251 G HA3 -0.107 3.851 3.960 -0.002 0.000 0.208 251 G C 1.317 176.116 174.900 -0.169 0.000 1.152 251 G CA 0.151 45.155 45.100 -0.160 0.000 0.789 251 G HN 0.303 nan 8.290 nan 0.000 0.531 252 Q N -0.700 118.959 119.800 -0.235 0.000 2.282 252 Q HA 0.373 4.712 4.340 -0.002 0.000 0.206 252 Q C 1.473 177.131 176.000 -0.570 0.000 0.878 252 Q CA 0.479 56.127 55.803 -0.257 0.000 0.944 252 Q CB 0.702 29.346 28.738 -0.157 0.000 1.100 252 Q HN 0.520 nan 8.270 nan 0.000 0.509 253 A N -0.209 122.108 122.820 -0.839 0.000 2.945 253 A HA -0.180 4.139 4.320 -0.002 0.000 0.251 253 A C 0.549 177.402 177.584 -1.217 0.000 1.355 253 A CA 0.584 51.839 52.037 -1.304 0.000 0.905 253 A CB -2.503 16.065 19.000 -0.719 0.000 1.104 253 A HN 0.390 nan 8.150 nan 0.000 0.733 254 C N 0.842 119.619 119.300 -0.871 0.000 3.025 254 C HA 0.445 4.904 4.460 -0.002 0.000 0.547 254 C C 1.644 176.464 174.990 -0.285 0.000 1.058 254 C CA 0.475 59.229 59.018 -0.440 0.000 1.164 254 C CB -2.595 25.018 27.740 -0.212 0.000 1.405 254 C HN 0.533 nan 8.230 nan 0.000 0.610 255 F N 0.338 120.282 119.950 -0.010 0.000 2.188 255 F HA 0.077 4.603 4.527 -0.002 0.000 0.289 255 F C 1.597 177.460 175.800 0.105 0.000 1.082 255 F CA 0.324 58.389 58.000 0.108 0.000 1.282 255 F CB -0.127 38.881 39.000 0.014 0.000 1.060 255 F HN 0.199 nan 8.300 nan 0.000 0.493 256 E N 0.592 120.918 120.200 0.210 0.000 2.369 256 E HA 0.141 4.490 4.350 -0.002 0.000 0.255 256 E C 0.076 176.715 176.600 0.065 0.000 1.172 256 E CA -0.489 55.982 56.400 0.119 0.000 0.932 256 E CB 0.300 30.047 29.700 0.077 0.000 1.040 256 E HN -0.010 nan 8.360 nan 0.000 0.454 257 R N 0.010 120.538 120.500 0.046 0.000 2.679 257 R HA 0.222 4.561 4.340 -0.002 0.000 0.268 257 R C 0.696 177.002 176.300 0.009 0.000 1.044 257 R CA 1.130 57.246 56.100 0.027 0.000 1.105 257 R CB -0.109 30.205 30.300 0.023 0.000 0.989 257 R HN 0.664 nan 8.270 nan 0.000 0.447 258 G N 2.308 111.111 108.800 0.005 0.000 2.176 258 G HA2 -0.229 3.730 3.960 -0.002 0.000 0.253 258 G HA3 -0.229 3.730 3.960 -0.002 0.000 0.253 258 G C -0.579 174.309 174.900 -0.021 0.000 0.979 258 G CA 0.279 45.375 45.100 -0.007 0.000 0.641 258 G HN 0.691 nan 8.290 nan 0.000 0.530 259 D N 0.484 120.867 120.400 -0.027 0.000 2.351 259 D HA 0.523 5.162 4.640 -0.002 0.000 0.251 259 D C 0.307 176.579 176.300 -0.046 0.000 1.137 259 D CA 0.248 54.212 54.000 -0.060 0.000 0.879 259 D CB 1.880 42.625 40.800 -0.091 0.000 1.181 259 D HN 0.223 nan 8.370 nan 0.000 0.448 260 V N 2.494 122.374 119.914 -0.056 0.000 2.789 260 V HA 0.554 4.673 4.120 -0.002 0.000 0.311 260 V C -0.293 175.778 176.094 -0.037 0.000 1.073 260 V CA -0.888 61.393 62.300 -0.033 0.000 0.921 260 V CB 2.178 33.988 31.823 -0.021 0.000 1.009 260 V HN 0.585 nan 8.190 nan 0.000 0.426 261 K N 2.034 122.426 120.400 -0.013 0.000 2.512 261 K HA 0.722 5.041 4.320 -0.002 0.000 0.263 261 K C -1.230 175.381 176.600 0.019 0.000 0.966 261 K CA -0.766 55.525 56.287 0.006 0.000 0.851 261 K CB 1.708 34.210 32.500 0.003 0.000 1.395 261 K HN 0.434 nan 8.250 nan 0.000 0.440 262 N N -0.146 118.573 118.700 0.032 0.000 2.296 262 N HA 0.496 5.235 4.740 -0.002 0.000 0.294 262 N C -1.590 173.914 175.510 -0.010 0.000 1.033 262 N CA -0.378 52.650 53.050 -0.037 0.000 0.839 262 N CB 2.195 40.609 38.487 -0.122 0.000 1.395 262 N HN 0.680 nan 8.380 nan 0.000 0.479 263 T N 3.141 117.669 114.554 -0.043 0.000 2.794 263 T HA 0.336 4.685 4.350 -0.002 0.000 0.280 263 T C -0.912 173.760 174.700 -0.046 0.000 0.987 263 T CA -0.105 62.035 62.100 0.066 0.000 0.993 263 T CB 0.251 69.208 68.868 0.148 0.000 0.939 263 T HN 0.287 nan 8.240 nan 0.000 0.449 264 Y N 2.143 122.511 120.300 0.114 0.000 2.717 264 Y HA 0.578 5.127 4.550 -0.002 0.000 0.329 264 Y C 0.883 176.867 175.900 0.140 0.000 1.017 264 Y CA -0.544 57.616 58.100 0.100 0.000 1.275 264 Y CB 0.859 39.353 38.460 0.057 0.000 1.109 264 Y HN 0.880 nan 8.280 nan 0.000 0.511 265 G N 0.127 109.097 108.800 0.283 0.000 3.252 265 G HA2 0.134 4.092 3.960 -0.002 0.000 0.181 265 G HA3 0.134 4.092 3.960 -0.002 0.000 0.181 265 G C 0.813 175.899 174.900 0.310 0.000 1.187 265 G CA -0.340 44.932 45.100 0.287 0.000 0.886 265 G HN 0.272 nan 8.290 nan 0.000 0.615 266 T N 0.184 114.956 114.554 0.363 0.000 2.685 266 T HA 0.027 4.376 4.350 -0.002 0.000 0.268 266 T C 1.201 176.164 174.700 0.438 0.000 1.034 266 T CA 1.909 64.256 62.100 0.411 0.000 1.149 266 T CB -0.497 68.688 68.868 0.529 0.000 0.860 266 T HN 0.728 nan 8.240 nan 0.000 0.449 267 G N -1.073 108.031 108.800 0.506 0.000 2.735 267 G HA2 0.596 4.554 3.960 -0.002 0.000 0.301 267 G HA3 0.596 4.554 3.960 -0.002 0.000 0.301 267 G C -0.650 174.214 174.900 -0.059 0.000 1.279 267 G CA -0.338 44.914 45.100 0.254 0.000 1.019 267 G HN 0.380 nan 8.290 nan 0.000 0.497 268 G N -0.941 107.528 108.800 -0.551 0.000 2.487 268 G HA2 0.635 4.593 3.960 -0.002 0.000 0.314 268 G HA3 0.635 4.593 3.960 -0.002 0.000 0.314 268 G C -1.283 173.106 174.900 -0.852 0.000 1.267 268 G CA -0.354 44.430 45.100 -0.526 0.000 0.937 268 G HN 0.305 nan 8.290 nan 0.000 0.481 274 T N 0.330 114.906 114.554 0.036 0.000 3.235 274 T HA 0.465 4.813 4.350 -0.002 0.000 0.251 274 T C 1.143 175.868 174.700 0.042 0.000 1.060 274 T CA 0.778 62.901 62.100 0.038 0.000 0.949 274 T CB -0.341 68.553 68.868 0.044 0.000 1.020 274 T HN 0.930 nan 8.240 nan 0.000 0.564 275 G N 2.836 111.658 108.800 0.035 0.000 2.523 275 G HA2 -0.292 3.666 3.960 -0.002 0.000 0.271 275 G HA3 -0.292 3.666 3.960 -0.002 0.000 0.271 275 G C -0.059 174.870 174.900 0.047 0.000 1.146 275 G CA 0.214 45.335 45.100 0.036 0.000 0.961 275 G HN 0.757 nan 8.290 nan 0.000 0.549 276 D N 0.536 120.983 120.400 0.078 0.000 2.696 276 D HA 0.386 5.025 4.640 -0.002 0.000 0.269 276 D C 0.183 176.596 176.300 0.189 0.000 1.319 276 D CA -0.060 54.033 54.000 0.156 0.000 0.826 276 D CB 0.157 40.998 40.800 0.068 0.000 1.086 276 D HN 0.614 nan 8.370 nan 0.000 0.481 277 K N 0.744 121.199 120.400 0.091 0.000 2.656 277 K HA 0.574 4.893 4.320 -0.002 0.000 0.241 277 K C -0.788 175.679 176.600 -0.221 0.000 0.967 277 K CA -0.802 55.427 56.287 -0.096 0.000 0.946 277 K CB 2.183 34.654 32.500 -0.048 0.000 1.164 277 K HN 0.111 nan 8.250 nan 0.000 0.459 278 A N 3.054 125.470 122.820 -0.673 0.000 2.507 278 A HA 0.096 4.414 4.320 -0.002 0.000 0.281 278 A C 0.399 177.862 177.584 -0.201 0.000 1.154 278 A CA -0.079 51.616 52.037 -0.570 0.000 0.828 278 A CB -0.385 18.035 19.000 -0.967 0.000 1.069 278 A HN 0.452 nan 8.150 nan 0.000 0.522 279 V N 4.233 124.096 119.914 -0.086 0.000 2.555 279 V HA 0.097 4.215 4.120 -0.002 0.000 0.286 279 V C 0.859 176.946 176.094 -0.012 0.000 1.044 279 V CA -0.158 62.121 62.300 -0.036 0.000 1.026 279 V CB 1.010 32.827 31.823 -0.009 0.000 0.981 279 V HN 0.886 nan 8.190 nan 0.000 0.480 280 K N 2.561 122.956 120.400 -0.007 0.000 2.218 280 K HA 0.416 4.735 4.320 -0.002 0.000 0.276 280 K C -0.023 176.585 176.600 0.014 0.000 1.022 280 K CA -0.111 56.180 56.287 0.006 0.000 0.946 280 K CB 0.978 33.475 32.500 -0.004 0.000 1.000 280 K HN 0.757 nan 8.250 nan 0.000 0.468 281 S N 2.394 118.109 115.700 0.025 0.000 2.503 281 S HA 0.278 4.747 4.470 -0.002 0.000 0.301 281 S C -0.512 174.108 174.600 0.033 0.000 1.087 281 S CA -0.584 57.638 58.200 0.036 0.000 1.042 281 S CB 1.253 64.488 63.200 0.058 0.000 1.043 281 S HN 0.677 nan 8.310 nan 0.000 0.489 282 E N 1.854 122.074 120.200 0.034 0.000 2.758 282 E HA 0.300 4.649 4.350 -0.002 0.000 0.215 282 E C 0.035 176.661 176.600 0.043 0.000 0.985 282 E CA -0.073 56.347 56.400 0.033 0.000 1.102 282 E CB 1.013 30.726 29.700 0.021 0.000 1.042 282 E HN 0.449 nan 8.360 nan 0.000 0.480 283 S N -0.652 115.081 115.700 0.055 0.000 2.629 283 S HA 0.347 4.816 4.470 -0.002 0.000 0.236 283 S C 1.199 175.853 174.600 0.090 0.000 1.010 283 S CA 0.157 58.390 58.200 0.055 0.000 0.981 283 S CB 1.272 64.495 63.200 0.038 0.000 0.919 283 S HN 0.382 nan 8.310 nan 0.000 0.514 284 G N 1.586 110.473 108.800 0.146 0.000 2.148 284 G HA2 -0.172 3.786 3.960 -0.002 0.000 0.203 284 G HA3 -0.172 3.786 3.960 -0.002 0.000 0.203 284 G C -0.134 175.006 174.900 0.399 0.000 0.993 284 G CA -0.449 44.831 45.100 0.301 0.000 0.661 284 G HN 0.404 nan 8.290 nan 0.000 0.518 285 L N 0.383 121.747 121.223 0.235 0.000 2.375 285 L HA 0.695 5.034 4.340 -0.002 0.000 0.268 285 L C 1.038 178.036 176.870 0.213 0.000 1.058 285 L CA -1.043 53.938 54.840 0.235 0.000 0.803 285 L CB 1.173 43.316 42.059 0.141 0.000 1.212 285 L HN 0.007 nan 8.230 nan 0.000 0.451 286 L N 0.506 121.877 121.223 0.245 0.000 2.375 286 L HA 0.469 4.807 4.340 -0.002 0.000 0.268 286 L C -0.164 176.784 176.870 0.131 0.000 1.058 286 L CA -0.428 54.526 54.840 0.190 0.000 0.803 286 L CB 1.647 43.882 42.059 0.293 0.000 1.212 286 L HN 0.544 nan 8.230 nan 0.000 0.451 287 T N 0.385 114.991 114.554 0.087 0.000 2.791 287 T HA 0.478 4.827 4.350 -0.002 0.000 0.288 287 T C -0.327 174.422 174.700 0.081 0.000 0.999 287 T CA -0.325 61.819 62.100 0.074 0.000 0.952 287 T CB 1.430 70.323 68.868 0.042 0.000 0.938 287 T HN 0.638 nan 8.240 nan 0.000 0.444 288 T N 2.322 116.943 114.554 0.110 0.000 2.792 288 T HA 0.580 4.928 4.350 -0.002 0.000 0.303 288 T C -1.058 173.687 174.700 0.076 0.000 1.310 288 T CA -0.615 61.543 62.100 0.096 0.000 1.007 288 T CB 0.794 69.710 68.868 0.080 0.000 1.335 288 T HN 0.304 nan 8.240 nan 0.000 0.504 289 I N 3.124 123.684 120.570 -0.017 0.000 2.533 289 I HA 0.349 4.518 4.170 -0.002 0.000 0.284 289 I C 1.401 177.428 176.117 -0.149 0.000 1.109 289 I CA 0.271 61.452 61.300 -0.199 0.000 1.412 289 I CB 0.914 38.784 38.000 -0.218 0.000 1.396 289 I HN 0.843 nan 8.210 nan 0.000 0.543 290 A N 6.858 129.529 122.820 -0.248 0.000 1.826 290 A HA 0.106 4.425 4.320 -0.002 0.000 0.214 290 A C 0.201 177.745 177.584 -0.066 0.000 1.212 290 A CA 1.464 53.391 52.037 -0.183 0.000 0.605 290 A CB -0.260 18.492 19.000 -0.412 0.000 0.861 290 A HN 0.724 nan 8.150 nan 0.000 0.447 291 Y N -4.912 115.334 120.300 -0.090 0.000 2.713 291 Y HA 0.589 5.138 4.550 -0.002 0.000 0.335 291 Y C -0.288 175.554 175.900 -0.097 0.000 1.222 291 Y CA -1.115 56.932 58.100 -0.088 0.000 1.061 291 Y CB 0.534 38.914 38.460 -0.134 0.000 1.314 291 Y HN 0.292 nan 8.280 nan 0.000 0.453 292 G N 1.654 110.577 108.800 0.205 0.000 2.588 292 G HA2 0.644 4.603 3.960 -0.002 0.000 0.312 292 G HA3 0.644 4.603 3.960 -0.002 0.000 0.312 292 G C -1.769 173.235 174.900 0.173 0.000 1.257 292 G CA -0.750 44.443 45.100 0.155 0.000 0.994 292 G HN 0.922 nan 8.290 nan 0.000 0.498 293 I N 1.521 122.183 120.570 0.154 0.000 2.787 293 I HA 0.315 4.484 4.170 -0.002 0.000 0.294 293 I C -1.038 175.133 176.117 0.090 0.000 1.365 293 I CA -0.594 60.771 61.300 0.108 0.000 1.029 293 I CB 2.188 40.232 38.000 0.074 0.000 1.313 293 I HN 0.530 nan 8.210 nan 0.000 0.431 294 D N 5.000 125.434 120.400 0.057 0.000 2.981 294 D HA -0.159 4.480 4.640 -0.002 0.000 0.223 294 D C 0.823 177.145 176.300 0.036 0.000 1.151 294 D CA 1.680 55.706 54.000 0.043 0.000 0.827 294 D CB -1.460 39.367 40.800 0.045 0.000 1.101 294 D HN 1.329 nan 8.370 nan 0.000 0.426 295 G N -0.672 108.151 108.800 0.037 0.000 2.162 295 G HA2 -0.362 3.597 3.960 -0.002 0.000 0.260 295 G HA3 -0.362 3.597 3.960 -0.002 0.000 0.260 295 G C 0.289 175.194 174.900 0.009 0.000 0.976 295 G CA 0.963 46.080 45.100 0.029 0.000 0.655 295 G HN 0.524 nan 8.290 nan 0.000 0.533 296 K N -0.959 119.445 120.400 0.007 0.000 2.306 296 K HA 0.782 5.101 4.320 -0.002 0.000 0.236 296 K C -0.802 175.738 176.600 -0.101 0.000 1.013 296 K CA -0.971 55.298 56.287 -0.031 0.000 0.857 296 K CB 2.947 35.449 32.500 0.003 0.000 1.214 296 K HN 0.078 nan 8.250 nan 0.000 0.449 297 V N 1.719 121.514 119.914 -0.197 0.000 2.524 297 V HA 0.230 4.348 4.120 -0.002 0.000 0.297 297 V C -0.839 174.992 176.094 -0.438 0.000 1.035 297 V CA -0.925 61.142 62.300 -0.390 0.000 0.867 297 V CB 1.489 32.952 31.823 -0.601 0.000 1.004 297 V HN 0.732 nan 8.190 nan 0.000 0.426 298 N N 3.130 121.500 118.700 -0.549 0.000 2.487 298 N HA 0.617 5.356 4.740 -0.002 0.000 0.292 298 N C -1.430 173.727 175.510 -0.588 0.000 1.108 298 N CA -0.514 52.223 53.050 -0.522 0.000 0.956 298 N CB 1.843 39.910 38.487 -0.700 0.000 1.176 298 N HN 0.500 nan 8.380 nan 0.000 0.484 299 Y N 0.346 120.518 120.300 -0.213 0.000 2.631 299 Y HA 0.715 5.263 4.550 -0.002 0.000 0.328 299 Y C 0.217 176.053 175.900 -0.108 0.000 1.118 299 Y CA -0.583 57.428 58.100 -0.149 0.000 1.206 299 Y CB 1.664 40.054 38.460 -0.116 0.000 1.337 299 Y HN 0.514 nan 8.280 nan 0.000 0.515 300 A N 0.496 123.391 122.820 0.125 0.000 2.597 300 A HA 0.644 4.963 4.320 -0.002 0.000 0.292 300 A C -2.228 175.408 177.584 0.086 0.000 1.057 300 A CA -0.778 51.303 52.037 0.075 0.000 0.674 300 A CB 0.904 19.931 19.000 0.045 0.000 1.278 300 A HN 0.632 nan 8.150 nan 0.000 0.416 301 L N 1.261 122.528 121.223 0.075 0.000 2.295 301 L HA 0.605 4.944 4.340 -0.002 0.000 0.285 301 L C 0.213 177.144 176.870 0.102 0.000 1.035 301 L CA -0.259 54.632 54.840 0.084 0.000 0.806 301 L CB 1.644 43.743 42.059 0.066 0.000 1.214 301 L HN 0.890 nan 8.230 nan 0.000 0.426 302 E N 1.918 122.204 120.200 0.142 0.000 2.199 302 E HA 0.580 4.929 4.350 -0.002 0.000 0.269 302 E C -0.738 175.982 176.600 0.199 0.000 0.899 302 E CA -0.738 55.768 56.400 0.177 0.000 0.772 302 E CB 2.103 31.939 29.700 0.228 0.000 1.155 302 E HN 0.673 nan 8.360 nan 0.000 0.408 303 G N 2.010 110.899 108.800 0.147 0.000 2.422 303 G HA2 0.436 4.395 3.960 -0.002 0.000 0.317 303 G HA3 0.436 4.395 3.960 -0.002 0.000 0.317 303 G C -0.926 173.988 174.900 0.023 0.000 1.210 303 G CA -0.415 44.735 45.100 0.084 0.000 0.930 303 G HN 0.364 nan 8.290 nan 0.000 0.468 304 S N 1.038 116.709 115.700 -0.049 0.000 2.501 304 S HA 0.640 5.108 4.470 -0.002 0.000 0.301 304 S C -0.373 173.802 174.600 -0.708 0.000 1.096 304 S CA -0.431 57.590 58.200 -0.298 0.000 1.063 304 S CB 1.400 64.611 63.200 0.019 0.000 1.042 304 S HN 0.499 nan 8.310 nan 0.000 0.494 305 I N 3.148 123.163 120.570 -0.925 0.000 2.468 305 I HA 0.264 4.432 4.170 -0.002 0.000 0.284 305 I C -0.165 175.599 176.117 -0.587 0.000 1.038 305 I CA -0.523 60.340 61.300 -0.728 0.000 1.083 305 I CB 1.296 39.023 38.000 -0.456 0.000 1.223 305 I HN 0.565 nan 8.210 nan 0.000 0.443 306 F N 4.859 124.683 119.950 -0.210 0.000 2.161 306 F HA -0.066 4.460 4.527 -0.002 0.000 0.300 306 F C 1.098 176.967 175.800 0.116 0.000 1.089 306 F CA 0.838 58.876 58.000 0.062 0.000 1.282 306 F CB -0.233 38.740 39.000 -0.046 0.000 1.010 306 F HN 0.106 nan 8.300 nan 0.000 0.485 307 V N -0.468 119.537 119.914 0.151 0.000 2.447 307 V HA 0.389 4.507 4.120 -0.002 0.000 0.292 307 V C 0.124 176.252 176.094 0.058 0.000 1.021 307 V CA -0.206 62.167 62.300 0.121 0.000 0.850 307 V CB 1.331 33.158 31.823 0.008 0.000 1.005 307 V HN 0.150 nan 8.190 nan 0.000 0.426 308 S N 4.160 119.932 115.700 0.121 0.000 3.420 308 S HA 0.289 4.757 4.470 -0.002 0.000 0.173 308 S C 1.848 176.558 174.600 0.182 0.000 0.800 308 S CA 0.899 59.170 58.200 0.118 0.000 0.963 308 S CB 0.211 63.463 63.200 0.086 0.000 1.236 308 S HN 0.815 nan 8.310 nan 0.000 0.827 309 G N 1.051 109.981 108.800 0.217 0.000 2.432 309 G HA2 -0.134 3.825 3.960 -0.002 0.000 0.219 309 G HA3 -0.134 3.825 3.960 -0.002 0.000 0.219 309 G C 1.642 176.682 174.900 0.233 0.000 1.135 309 G CA 1.326 46.556 45.100 0.216 0.000 0.767 309 G HN 0.587 nan 8.290 nan 0.000 0.550 310 S N 0.595 116.451 115.700 0.260 0.000 2.420 310 S HA -0.054 4.415 4.470 -0.002 0.000 0.237 310 S C 2.647 177.466 174.600 0.364 0.000 1.023 310 S CA 1.642 60.017 58.200 0.292 0.000 0.991 310 S CB -0.348 63.035 63.200 0.306 0.000 0.792 310 S HN 0.569 nan 8.310 nan 0.000 0.488 311 A N 1.097 124.130 122.820 0.355 0.000 1.930 311 A HA 0.062 4.380 4.320 -0.002 0.000 0.217 311 A C 2.050 179.900 177.584 0.443 0.000 1.175 311 A CA 1.282 53.596 52.037 0.462 0.000 0.627 311 A CB -0.590 18.568 19.000 0.265 0.000 0.815 311 A HN 0.629 nan 8.150 nan 0.000 0.443 312 I N -0.634 120.111 120.570 0.292 0.000 2.252 312 I HA -0.269 3.899 4.170 -0.002 0.000 0.245 312 I C 2.739 178.976 176.117 0.201 0.000 1.102 312 I CA 1.645 63.076 61.300 0.220 0.000 1.385 312 I CB -0.379 37.717 38.000 0.161 0.000 1.064 312 I HN 0.516 nan 8.210 nan 0.000 0.414 313 Q N 0.376 120.307 119.800 0.219 0.000 2.226 313 Q HA -0.271 4.068 4.340 -0.002 0.000 0.204 313 Q C 2.145 178.266 176.000 0.200 0.000 0.975 313 Q CA 1.795 57.707 55.803 0.181 0.000 0.866 313 Q CB -0.192 28.658 28.738 0.187 0.000 0.915 313 Q HN 0.604 nan 8.270 nan 0.000 0.440 314 W N 0.687 122.035 121.300 0.079 0.000 2.418 314 W HA -0.068 4.591 4.660 -0.002 0.000 0.292 314 W C 1.373 177.907 176.519 0.026 0.000 1.213 314 W CA 0.976 58.330 57.345 0.014 0.000 1.283 314 W CB -0.264 29.195 29.460 -0.003 0.000 1.119 314 W HN 0.101 nan 8.180 nan 0.000 0.542 315 L N 0.556 121.754 121.223 -0.041 0.000 2.127 315 L HA -0.211 4.128 4.340 -0.002 0.000 0.211 315 L C 2.789 179.516 176.870 -0.240 0.000 1.089 315 L CA 1.703 56.398 54.840 -0.243 0.000 0.757 315 L CB -0.810 41.234 42.059 -0.026 0.000 0.899 315 L HN 0.052 nan 8.230 nan 0.000 0.434 316 R N -0.082 120.350 120.500 -0.114 0.000 2.052 316 R HA -0.099 4.239 4.340 -0.002 0.000 0.224 316 R C 1.784 178.018 176.300 -0.111 0.000 1.149 316 R CA 1.392 57.441 56.100 -0.086 0.000 0.962 316 R CB 0.050 30.342 30.300 -0.013 0.000 0.856 316 R HN 0.228 nan 8.270 nan 0.000 0.433 317 D N -0.649 119.703 120.400 -0.079 0.000 2.162 317 D HA -0.014 4.625 4.640 -0.002 0.000 0.203 317 D C 1.546 177.771 176.300 -0.124 0.000 0.967 317 D CA 1.337 55.302 54.000 -0.059 0.000 0.840 317 D CB -0.240 40.575 40.800 0.025 0.000 0.972 317 D HN 0.442 nan 8.370 nan 0.000 0.482 318 G N 0.772 109.411 108.800 -0.269 0.000 2.607 318 G HA2 -0.076 3.883 3.960 -0.002 0.000 0.215 318 G HA3 -0.076 3.883 3.960 -0.002 0.000 0.215 318 G C 1.470 176.095 174.900 -0.458 0.000 1.275 318 G CA -0.078 44.789 45.100 -0.388 0.000 0.842 318 G HN 0.201 nan 8.290 nan 0.000 0.555 319 L N 0.764 121.528 121.223 -0.766 0.000 2.610 319 L HA 0.192 4.531 4.340 -0.002 0.000 0.232 319 L C 1.028 177.678 176.870 -0.366 0.000 1.149 319 L CA -0.217 54.290 54.840 -0.554 0.000 0.872 319 L CB -0.431 41.202 42.059 -0.710 0.000 0.992 319 L HN 0.223 nan 8.230 nan 0.000 0.447 323 N N 1.353 120.068 118.700 0.026 0.000 2.290 323 N HA 0.131 4.870 4.740 -0.002 0.000 0.179 323 N C -0.120 175.400 175.510 0.016 0.000 1.016 323 N CA 0.870 53.928 53.050 0.013 0.000 0.871 323 N CB 0.116 38.615 38.487 0.021 0.000 0.987 323 N HN 0.678 nan 8.380 nan 0.000 0.431 324 S N -1.644 114.075 115.700 0.033 0.000 2.607 324 S HA 0.650 5.118 4.470 -0.002 0.000 0.273 324 S C 0.715 175.345 174.600 0.049 0.000 1.148 324 S CA -0.389 57.832 58.200 0.035 0.000 0.833 324 S CB 1.865 65.084 63.200 0.031 0.000 1.130 324 S HN 0.183 nan 8.310 nan 0.000 0.470 325 A N 2.596 125.448 122.820 0.053 0.000 1.859 325 A HA -0.025 4.294 4.320 -0.002 0.000 0.217 325 A C -0.476 177.146 177.584 0.064 0.000 1.198 325 A CA 1.938 54.015 52.037 0.067 0.000 0.629 325 A CB -1.942 17.102 19.000 0.074 0.000 0.830 325 A HN 0.670 nan 8.150 nan 0.000 0.446 326 P HA -0.151 nan 4.420 nan 0.000 0.225 326 P C 0.902 178.226 177.300 0.040 0.000 1.148 326 P CA 0.953 64.079 63.100 0.044 0.000 0.779 326 P CB -0.198 31.523 31.700 0.034 0.000 0.780 327 Q N 0.093 119.926 119.800 0.054 0.000 2.369 327 Q HA -0.053 4.286 4.340 -0.002 0.000 0.206 327 Q C 2.242 178.322 176.000 0.133 0.000 0.963 327 Q CA 1.511 57.352 55.803 0.064 0.000 0.894 327 Q CB -0.397 28.398 28.738 0.094 0.000 0.965 327 Q HN 0.435 nan 8.270 nan 0.000 0.475 328 S N 0.538 116.319 115.700 0.134 0.000 2.368 328 S HA -0.186 4.283 4.470 -0.002 0.000 0.224 328 S C 1.838 176.485 174.600 0.079 0.000 1.029 328 S CA 1.061 59.359 58.200 0.164 0.000 0.988 328 S CB -0.223 63.033 63.200 0.093 0.000 0.838 328 S HN 0.397 nan 8.310 nan 0.000 0.462 329 E N 1.117 121.326 120.200 0.016 0.000 2.171 329 E HA -0.175 4.174 4.350 -0.002 0.000 0.197 329 E C 2.030 178.565 176.600 -0.109 0.000 0.997 329 E CA 1.183 57.551 56.400 -0.053 0.000 0.810 329 E CB -0.384 29.322 29.700 0.011 0.000 0.738 329 E HN 0.577 nan 8.360 nan 0.000 0.467 330 S N -0.932 114.708 115.700 -0.100 0.000 2.353 330 S HA -0.195 4.274 4.470 -0.002 0.000 0.222 330 S C 1.661 176.102 174.600 -0.265 0.000 1.035 330 S CA 1.536 59.608 58.200 -0.214 0.000 1.025 330 S CB -0.350 62.649 63.200 -0.334 0.000 0.902 330 S HN 0.442 nan 8.310 nan 0.000 0.440 331 Y N 1.518 121.740 120.300 -0.131 0.000 2.133 331 Y HA 0.002 4.551 4.550 -0.002 0.000 0.287 331 Y C 2.752 178.513 175.900 -0.232 0.000 1.134 331 Y CA 0.846 58.858 58.100 -0.148 0.000 1.133 331 Y CB -0.986 37.407 38.460 -0.111 0.000 0.987 331 Y HN 0.328 nan 8.280 nan 0.000 0.502 332 A N 0.282 123.002 122.820 -0.165 0.000 1.884 332 A HA -0.314 4.005 4.320 -0.002 0.000 0.219 332 A C 2.249 179.542 177.584 -0.485 0.000 1.197 332 A CA 2.951 54.695 52.037 -0.487 0.000 0.637 332 A CB -1.608 16.795 19.000 -0.995 0.000 0.827 332 A HN 0.540 nan 8.150 nan 0.000 0.450 333 T N -2.996 111.323 114.554 -0.391 0.000 3.163 333 T HA -0.002 4.347 4.350 -0.002 0.000 0.260 333 T C 1.607 176.230 174.700 -0.128 0.000 1.156 333 T CA 1.087 63.064 62.100 -0.204 0.000 1.072 333 T CB -0.226 68.579 68.868 -0.104 0.000 0.937 333 T HN 0.523 nan 8.240 nan 0.000 0.528 334 R N 1.209 121.621 120.500 -0.146 0.000 2.240 334 R HA 0.179 4.518 4.340 -0.002 0.000 0.203 334 R C 0.168 176.404 176.300 -0.107 0.000 1.011 334 R CA 0.370 56.404 56.100 -0.111 0.000 1.007 334 R CB 0.115 30.350 30.300 -0.109 0.000 0.911 334 R HN 0.507 nan 8.270 nan 0.000 0.468 335 V N -2.248 117.577 119.914 -0.147 0.000 2.709 335 V HA 0.335 4.454 4.120 -0.002 0.000 0.308 335 V C -0.190 175.855 176.094 -0.081 0.000 1.062 335 V CA -0.997 61.208 62.300 -0.158 0.000 0.901 335 V CB 2.133 33.701 31.823 -0.426 0.000 1.003 335 V HN -0.147 nan 8.190 nan 0.000 0.425 336 D N 2.199 122.595 120.400 -0.007 0.000 2.218 336 D HA 0.023 4.662 4.640 -0.002 0.000 0.204 336 D C 1.101 177.457 176.300 0.094 0.000 0.976 336 D CA 1.990 56.021 54.000 0.052 0.000 0.853 336 D CB 0.280 41.118 40.800 0.064 0.000 0.939 336 D HN 0.979 nan 8.370 nan 0.000 0.481 337 S N -2.629 113.127 115.700 0.093 0.000 2.688 337 S HA 0.325 4.794 4.470 -0.002 0.000 0.275 337 S C 0.763 175.454 174.600 0.152 0.000 1.175 337 S CA -0.187 58.093 58.200 0.134 0.000 0.818 337 S CB 1.403 64.688 63.200 0.142 0.000 1.157 337 S HN 0.001 nan 8.310 nan 0.000 0.482 338 T N -2.220 112.413 114.554 0.132 0.000 3.088 338 T HA 0.264 4.613 4.350 -0.002 0.000 0.259 338 T C 0.149 174.937 174.700 0.145 0.000 1.122 338 T CA 0.604 62.783 62.100 0.132 0.000 1.095 338 T CB -0.982 67.874 68.868 -0.020 0.000 0.930 338 T HN 0.846 nan 8.240 nan 0.000 0.508 339 E N 0.844 121.116 120.200 0.121 0.000 2.240 339 E HA -0.190 4.159 4.350 -0.002 0.000 0.194 339 E C 1.036 177.640 176.600 0.006 0.000 1.385 339 E CA 0.190 56.627 56.400 0.061 0.000 0.686 339 E CB -1.806 27.910 29.700 0.025 0.000 1.125 339 E HN 0.852 nan 8.360 nan 0.000 0.359 340 G N -1.399 107.397 108.800 -0.006 0.000 2.253 340 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.251 340 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.251 340 G C 0.466 175.352 174.900 -0.023 0.000 0.998 340 G CA 0.091 45.203 45.100 0.019 0.000 0.621 340 G HN 0.441 nan 8.290 nan 0.000 0.524 341 V N 0.878 120.732 119.914 -0.099 0.000 2.649 341 V HA 0.656 4.774 4.120 -0.002 0.000 0.292 341 V C 0.015 175.964 176.094 -0.243 0.000 1.055 341 V CA -0.230 62.035 62.300 -0.058 0.000 1.023 341 V CB 1.014 32.829 31.823 -0.013 0.000 0.992 341 V HN 0.270 nan 8.190 nan 0.000 0.480 342 Y N 1.927 122.295 120.300 0.113 0.000 2.512 342 Y HA 0.671 5.220 4.550 -0.002 0.000 0.348 342 Y C -0.251 175.719 175.900 0.116 0.000 0.990 342 Y CA -0.926 57.267 58.100 0.154 0.000 1.033 342 Y CB 2.360 40.896 38.460 0.128 0.000 1.259 342 Y HN 0.305 nan 8.280 nan 0.000 0.461 343 V N 3.308 123.410 119.914 0.313 0.000 2.444 343 V HA 0.411 4.530 4.120 -0.002 0.000 0.294 343 V C -0.938 175.288 176.094 0.219 0.000 1.022 343 V CA -0.858 61.529 62.300 0.144 0.000 0.850 343 V CB 1.657 33.486 31.823 0.009 0.000 0.992 343 V HN 0.531 nan 8.190 nan 0.000 0.426 344 V N 7.953 127.893 119.914 0.044 0.000 2.257 344 V HA 0.303 4.422 4.120 -0.002 0.000 0.269 344 V C -1.772 174.189 176.094 -0.222 0.000 1.040 344 V CA -1.348 60.916 62.300 -0.060 0.000 0.813 344 V CB 1.777 33.489 31.823 -0.185 0.000 1.065 344 V HN 0.774 nan 8.190 nan 0.000 0.457 345 P HA 0.109 nan 4.420 nan 0.000 0.249 345 P C 0.582 177.376 177.300 -0.843 0.000 1.686 345 P CA -0.008 62.542 63.100 -0.917 0.000 0.873 345 P CB 0.177 31.424 31.700 -0.754 0.000 1.828 346 A N -0.237 122.309 122.820 -0.457 0.000 2.711 346 A HA 0.099 4.418 4.320 -0.002 0.000 0.242 346 A C 1.233 178.721 177.584 -0.159 0.000 1.607 346 A CA -0.426 51.475 52.037 -0.226 0.000 1.370 346 A CB -1.907 17.015 19.000 -0.130 0.000 0.934 346 A HN 0.225 nan 8.150 nan 0.000 0.628 347 F N -0.307 119.550 119.950 -0.155 0.000 2.236 347 F HA -0.164 4.361 4.527 -0.002 0.000 0.302 347 F C 1.456 177.143 175.800 -0.188 0.000 1.073 347 F CA 1.211 59.073 58.000 -0.230 0.000 1.336 347 F CB 0.175 38.985 39.000 -0.317 0.000 1.040 347 F HN 0.349 nan 8.300 nan 0.000 0.507 348 V N -2.569 117.337 119.914 -0.013 0.000 2.724 348 V HA 0.752 4.870 4.120 -0.002 0.000 0.341 348 V C 0.194 176.150 176.094 -0.230 0.000 1.254 348 V CA -0.348 61.854 62.300 -0.162 0.000 1.261 348 V CB -0.176 31.467 31.823 -0.300 0.000 1.445 348 V HN 0.397 nan 8.190 nan 0.000 0.652 349 G N 1.135 109.901 108.800 -0.057 0.000 2.782 349 G HA2 -0.126 3.833 3.960 -0.002 0.000 0.228 349 G HA3 -0.126 3.833 3.960 -0.002 0.000 0.228 349 G C -0.882 174.145 174.900 0.212 0.000 1.372 349 G CA -0.197 44.923 45.100 0.034 0.000 0.862 349 G HN 0.804 nan 8.290 nan 0.000 0.547 350 L N 0.845 122.182 121.223 0.191 0.000 2.334 350 L HA 0.732 5.071 4.340 -0.002 0.000 0.276 350 L C 1.357 178.133 176.870 -0.157 0.000 1.014 350 L CA -0.254 54.622 54.840 0.060 0.000 0.815 350 L CB 1.564 43.616 42.059 -0.012 0.000 1.268 350 L HN 1.052 nan 8.230 nan 0.000 0.428 351 G N 0.644 108.971 108.800 -0.789 0.000 3.075 351 G HA2 0.225 4.184 3.960 -0.002 0.000 0.156 351 G HA3 0.225 4.184 3.960 -0.002 0.000 0.156 351 G C -0.318 173.665 174.900 -1.528 0.000 1.403 351 G CA -0.321 43.691 45.100 -1.815 0.000 1.033 351 G HN 0.445 nan 8.290 nan 0.000 0.589 352 T N 2.608 116.441 114.554 -1.202 0.000 2.905 352 T HA 0.266 4.614 4.350 -0.002 0.000 0.299 352 T C -1.593 172.891 174.700 -0.360 0.000 1.024 352 T CA 0.155 61.969 62.100 -0.477 0.000 1.151 352 T CB 1.345 70.135 68.868 -0.131 0.000 0.987 352 T HN 0.306 nan 8.240 nan 0.000 0.535 353 P HA 0.219 nan 4.420 nan 0.000 0.280 353 P C 0.134 177.313 177.300 -0.201 0.000 1.431 353 P CA -0.033 62.926 63.100 -0.236 0.000 1.058 353 P CB 0.222 31.784 31.700 -0.231 0.000 1.521 354 Y N -1.723 118.533 120.300 -0.073 0.000 2.269 354 Y HA 0.124 4.673 4.550 -0.002 0.000 0.294 354 Y C 0.580 176.570 175.900 0.150 0.000 1.120 354 Y CA 0.230 58.340 58.100 0.016 0.000 1.159 354 Y CB -0.935 37.497 38.460 -0.047 0.000 1.024 354 Y HN -0.176 nan 8.280 nan 0.000 0.532 355 W N 1.902 123.336 121.300 0.222 0.000 6.010 355 W HA -0.218 4.440 4.660 -0.002 0.000 0.428 355 W C -0.585 176.049 176.519 0.192 0.000 1.718 355 W CA 0.460 57.926 57.345 0.202 0.000 1.002 355 W CB -0.914 28.652 29.460 0.177 0.000 2.937 355 W HN 0.089 nan 8.180 nan 0.000 1.351 356 D N 0.086 120.672 120.400 0.309 0.000 2.408 356 D HA 0.343 4.982 4.640 -0.002 0.000 0.261 356 D C 0.923 177.326 176.300 0.173 0.000 1.190 356 D CA -0.054 54.072 54.000 0.211 0.000 0.910 356 D CB 1.026 41.897 40.800 0.119 0.000 1.097 356 D HN -0.053 nan 8.370 nan 0.000 0.522 357 S N 2.140 117.950 115.700 0.183 0.000 2.400 357 S HA -0.145 4.324 4.470 -0.002 0.000 0.232 357 S C 1.536 176.163 174.600 0.045 0.000 1.025 357 S CA 0.853 59.115 58.200 0.103 0.000 0.993 357 S CB 0.131 63.390 63.200 0.098 0.000 0.808 357 S HN 0.535 nan 8.310 nan 0.000 0.478 358 E N 1.587 121.818 120.200 0.050 0.000 2.208 358 E HA 0.147 4.496 4.350 -0.002 0.000 0.193 358 E C 1.037 177.646 176.600 0.015 0.000 0.988 358 E CA 0.315 56.728 56.400 0.022 0.000 0.828 358 E CB -0.532 29.175 29.700 0.012 0.000 0.763 358 E HN 0.500 nan 8.360 nan 0.000 0.478 359 A N 2.184 125.017 122.820 0.022 0.000 2.507 359 A HA 0.153 4.472 4.320 -0.002 0.000 0.235 359 A C 0.567 178.164 177.584 0.021 0.000 1.070 359 A CA 0.311 52.357 52.037 0.014 0.000 0.768 359 A CB 0.382 19.370 19.000 -0.020 0.000 1.011 359 A HN -0.054 nan 8.150 nan 0.000 0.502 360 R N 0.066 120.592 120.500 0.044 0.000 2.885 360 R HA 0.550 4.888 4.340 -0.002 0.000 0.260 360 R C 0.294 176.581 176.300 -0.022 0.000 1.107 360 R CA -0.158 55.967 56.100 0.042 0.000 0.978 360 R CB 0.970 31.341 30.300 0.117 0.000 1.227 360 R HN 0.924 nan 8.270 nan 0.000 0.473 361 G N -0.154 108.625 108.800 -0.035 0.000 2.442 361 G HA2 0.502 4.461 3.960 -0.002 0.000 0.249 361 G HA3 0.502 4.461 3.960 -0.002 0.000 0.249 361 G C -0.811 174.006 174.900 -0.138 0.000 1.263 361 G CA 0.161 45.170 45.100 -0.152 0.000 0.846 361 G HN 0.573 nan 8.290 nan 0.000 0.555 362 A N 1.459 124.164 122.820 -0.191 0.000 2.587 362 A HA 0.800 5.118 4.320 -0.002 0.000 0.293 362 A C -0.937 176.420 177.584 -0.379 0.000 1.087 362 A CA -0.658 51.182 52.037 -0.328 0.000 0.692 362 A CB 1.339 20.115 19.000 -0.372 0.000 1.291 362 A HN 0.698 nan 8.150 nan 0.000 0.407 363 I N 0.396 120.600 120.570 -0.610 0.000 2.582 363 I HA 0.634 4.803 4.170 -0.002 0.000 0.292 363 I C -1.289 174.411 176.117 -0.694 0.000 1.066 363 I CA -0.288 60.754 61.300 -0.429 0.000 1.053 363 I CB 1.999 39.875 38.000 -0.206 0.000 1.241 363 I HN 0.636 nan 8.210 nan 0.000 0.421 364 F N 0.965 120.906 119.950 -0.015 0.000 2.691 364 F HA 0.658 5.184 4.527 -0.002 0.000 0.334 364 F C 1.141 176.970 175.800 0.049 0.000 1.107 364 F CA -0.502 57.501 58.000 0.005 0.000 0.991 364 F CB 1.492 40.483 39.000 -0.014 0.000 1.400 364 F HN 0.613 nan 8.300 nan 0.000 0.503 365 G N 0.676 109.634 108.800 0.264 0.000 2.155 365 G HA2 -0.270 3.689 3.960 -0.002 0.000 0.257 365 G HA3 -0.270 3.689 3.960 -0.002 0.000 0.257 365 G C -0.199 174.751 174.900 0.083 0.000 0.983 365 G CA -0.118 45.081 45.100 0.165 0.000 0.676 365 G HN 0.469 nan 8.290 nan 0.000 0.528 366 L N 0.988 122.252 121.223 0.068 0.000 2.439 366 L HA 0.593 4.932 4.340 -0.002 0.000 0.269 366 L C 1.122 178.004 176.870 0.019 0.000 1.179 366 L CA 0.694 55.558 54.840 0.039 0.000 0.828 366 L CB 0.868 42.951 42.059 0.041 0.000 1.106 366 L HN 0.506 nan 8.230 nan 0.000 0.467 367 T N -1.763 112.790 114.554 -0.002 0.000 2.792 367 T HA 0.333 4.682 4.350 -0.002 0.000 0.303 367 T C 0.613 175.300 174.700 -0.022 0.000 1.310 367 T CA -1.005 61.087 62.100 -0.012 0.000 1.007 367 T CB 1.519 70.374 68.868 -0.022 0.000 1.335 367 T HN 0.495 nan 8.240 nan 0.000 0.504 368 R N 0.067 120.556 120.500 -0.019 0.000 2.193 368 R HA 0.028 4.367 4.340 -0.002 0.000 0.229 368 R C 2.207 178.489 176.300 -0.029 0.000 1.110 368 R CA 1.418 57.507 56.100 -0.019 0.000 0.988 368 R CB -0.601 29.691 30.300 -0.013 0.000 0.871 368 R HN 0.835 nan 8.270 nan 0.000 0.458 369 G N 0.105 108.876 108.800 -0.048 0.000 2.920 369 G HA2 -0.067 3.891 3.960 -0.002 0.000 0.208 369 G HA3 -0.067 3.891 3.960 -0.002 0.000 0.208 369 G C 0.189 175.000 174.900 -0.150 0.000 1.159 369 G CA -0.102 44.956 45.100 -0.071 0.000 0.784 369 G HN 0.103 nan 8.290 nan 0.000 0.535 370 T N 1.950 116.422 114.554 -0.136 0.000 2.769 370 T HA 0.284 4.633 4.350 -0.002 0.000 0.293 370 T C 0.071 174.764 174.700 -0.011 0.000 0.931 370 T CA 0.294 62.292 62.100 -0.168 0.000 1.139 370 T CB 1.039 69.881 68.868 -0.044 0.000 0.881 370 T HN 0.370 nan 8.240 nan 0.000 0.532 371 E N 1.876 122.165 120.200 0.149 0.000 2.243 371 E HA 0.299 4.647 4.350 -0.002 0.000 0.260 371 E C 1.162 177.899 176.600 0.228 0.000 0.985 371 E CA -0.963 55.576 56.400 0.231 0.000 0.858 371 E CB 1.294 31.169 29.700 0.292 0.000 1.210 371 E HN 0.445 nan 8.360 nan 0.000 0.411 372 K N 0.882 121.327 120.400 0.076 0.000 2.074 372 K HA -0.269 4.049 4.320 -0.002 0.000 0.209 372 K C 1.398 178.005 176.600 0.012 0.000 1.048 372 K CA 1.832 58.100 56.287 -0.032 0.000 0.926 372 K CB 0.088 32.502 32.500 -0.144 0.000 0.713 372 K HN 0.354 nan 8.250 nan 0.000 0.444 373 E N -0.291 119.932 120.200 0.039 0.000 2.085 373 E HA -0.182 4.167 4.350 -0.002 0.000 0.194 373 E C 1.805 178.372 176.600 -0.056 0.000 0.994 373 E CA 1.828 58.222 56.400 -0.010 0.000 0.801 373 E CB -0.245 29.399 29.700 -0.093 0.000 0.743 373 E HN 0.523 nan 8.360 nan 0.000 0.453 374 H N -1.256 117.847 119.070 0.056 0.000 2.353 374 H HA -0.052 4.503 4.556 -0.002 0.000 0.300 374 H C 1.698 177.068 175.328 0.070 0.000 1.090 374 H CA 1.415 57.490 56.048 0.046 0.000 1.327 374 H CB -0.321 29.471 29.762 0.050 0.000 1.383 374 H HN 0.156 nan 8.280 nan 0.000 0.508 375 F N 0.652 120.657 119.950 0.092 0.000 2.102 375 F HA -0.172 4.354 4.527 -0.002 0.000 0.298 375 F C 1.872 177.681 175.800 0.015 0.000 1.105 375 F CA 1.230 59.255 58.000 0.042 0.000 1.239 375 F CB -0.174 38.828 39.000 0.004 0.000 0.991 375 F HN 0.003 nan 8.300 nan 0.000 0.474 376 I N 0.231 120.946 120.570 0.242 0.000 2.315 376 I HA -0.227 3.941 4.170 -0.002 0.000 0.248 376 I C 2.532 178.659 176.117 0.016 0.000 1.117 376 I CA 1.225 62.591 61.300 0.109 0.000 1.404 376 I CB -0.668 37.329 38.000 -0.005 0.000 1.071 376 I HN 0.038 nan 8.210 nan 0.000 0.419 377 R N 1.101 121.580 120.500 -0.034 0.000 2.096 377 R HA -0.178 4.161 4.340 -0.002 0.000 0.235 377 R C 2.287 178.565 176.300 -0.036 0.000 1.127 377 R CA 1.562 57.600 56.100 -0.102 0.000 0.968 377 R CB -0.276 29.938 30.300 -0.143 0.000 0.861 377 R HN 0.373 nan 8.270 nan 0.000 0.440 378 A N -0.123 122.680 122.820 -0.028 0.000 1.972 378 A HA -0.106 4.213 4.320 -0.002 0.000 0.219 378 A C 2.051 179.648 177.584 0.021 0.000 1.169 378 A CA 1.863 53.889 52.037 -0.018 0.000 0.635 378 A CB -0.553 18.408 19.000 -0.066 0.000 0.810 378 A HN 0.455 nan 8.150 nan 0.000 0.446 379 T N 0.394 114.948 114.554 -0.001 0.000 2.732 379 T HA -0.023 4.326 4.350 -0.002 0.000 0.261 379 T C 1.836 176.576 174.700 0.066 0.000 1.040 379 T CA 1.261 63.395 62.100 0.057 0.000 1.145 379 T CB -0.379 68.551 68.868 0.103 0.000 0.866 379 T HN 0.354 nan 8.240 nan 0.000 0.427 380 L N 0.874 122.131 121.223 0.055 0.000 2.042 380 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 380 L C 2.750 179.592 176.870 -0.047 0.000 1.076 380 L CA 1.549 56.430 54.840 0.069 0.000 0.749 380 L CB -0.625 41.538 42.059 0.173 0.000 0.893 380 L HN 0.374 nan 8.230 nan 0.000 0.432 381 E N -0.205 119.898 120.200 -0.160 0.000 2.153 381 E HA -0.195 4.154 4.350 -0.002 0.000 0.194 381 E C 2.292 178.711 176.600 -0.302 0.000 0.988 381 E CA 1.429 57.498 56.400 -0.552 0.000 0.811 381 E CB -0.054 29.219 29.700 -0.713 0.000 0.746 381 E HN 0.565 nan 8.360 nan 0.000 0.466 382 S N 1.128 116.832 115.700 0.008 0.000 2.383 382 S HA -0.188 4.281 4.470 -0.002 0.000 0.229 382 S C 2.004 176.569 174.600 -0.058 0.000 1.030 382 S CA 0.930 59.175 58.200 0.076 0.000 1.002 382 S CB -0.459 62.888 63.200 0.244 0.000 0.829 382 S HN 0.101 nan 8.310 nan 0.000 0.467 383 L N 1.101 122.318 121.223 -0.010 0.000 2.187 383 L HA -0.068 4.270 4.340 -0.002 0.000 0.213 383 L C 2.762 179.652 176.870 0.032 0.000 1.100 383 L CA 1.160 56.032 54.840 0.053 0.000 0.765 383 L CB -0.987 41.154 42.059 0.138 0.000 0.904 383 L HN 0.477 nan 8.230 nan 0.000 0.437 384 C N -2.456 116.788 119.300 -0.094 0.000 2.576 384 C HA -0.053 4.406 4.460 -0.002 0.000 0.281 384 C C 2.575 177.442 174.990 -0.205 0.000 1.292 384 C CA -0.347 58.611 59.018 -0.101 0.000 1.697 384 C CB -0.831 26.889 27.740 -0.034 0.000 2.109 384 C HN 0.407 nan 8.230 nan 0.000 0.497 385 Y N 1.874 121.987 120.300 -0.313 0.000 2.069 385 Y HA -0.302 4.247 4.550 -0.002 0.000 0.278 385 Y C 2.691 178.247 175.900 -0.575 0.000 1.175 385 Y CA 1.937 59.610 58.100 -0.711 0.000 1.134 385 Y CB -1.213 36.119 38.460 -1.881 0.000 0.965 385 Y HN 0.453 nan 8.280 nan 0.000 0.498 386 Q N -0.817 118.793 119.800 -0.316 0.000 2.077 386 Q HA -0.216 4.123 4.340 -0.002 0.000 0.206 386 Q C 2.207 178.191 176.000 -0.026 0.000 0.989 386 Q CA 2.402 58.203 55.803 -0.005 0.000 0.853 386 Q CB -0.531 28.224 28.738 0.029 0.000 0.907 386 Q HN 0.475 nan 8.270 nan 0.000 0.418 387 T N 0.478 114.990 114.554 -0.069 0.000 2.720 387 T HA -0.213 4.136 4.350 -0.002 0.000 0.268 387 T C 1.670 176.332 174.700 -0.063 0.000 1.037 387 T CA 1.529 63.583 62.100 -0.078 0.000 1.144 387 T CB -0.221 68.627 68.868 -0.034 0.000 0.864 387 T HN 0.296 nan 8.240 nan 0.000 0.444 388 R N 0.936 121.394 120.500 -0.070 0.000 2.073 388 R HA -0.141 4.198 4.340 -0.002 0.000 0.234 388 R C 1.946 178.233 176.300 -0.022 0.000 1.134 388 R CA 1.916 57.953 56.100 -0.103 0.000 0.952 388 R CB -0.316 29.847 30.300 -0.229 0.000 0.850 388 R HN 0.236 nan 8.270 nan 0.000 0.433 389 D N 0.364 120.833 120.400 0.116 0.000 2.126 389 D HA -0.128 4.510 4.640 -0.002 0.000 0.190 389 D C 0.958 177.275 176.300 0.028 0.000 1.001 389 D CA 1.154 55.257 54.000 0.171 0.000 0.841 389 D CB -0.399 40.558 40.800 0.263 0.000 0.949 389 D HN 0.022 nan 8.370 nan 0.000 0.446 396 K N 1.350 121.753 120.400 0.005 0.000 2.005 396 K HA 0.107 4.426 4.320 -0.002 0.000 0.206 396 K C 1.044 177.649 176.600 0.009 0.000 1.044 396 K CA 1.486 57.777 56.287 0.008 0.000 0.942 396 K CB -0.264 32.243 32.500 0.012 0.000 0.727 396 K HN 0.221 nan 8.250 nan 0.000 0.439 397 D N 0.657 121.065 120.400 0.015 0.000 2.265 397 D HA -0.122 4.517 4.640 -0.002 0.000 0.208 397 D C 1.795 178.102 176.300 0.012 0.000 0.977 397 D CA 1.521 55.531 54.000 0.016 0.000 0.871 397 D CB -0.039 40.777 40.800 0.027 0.000 0.925 397 D HN 0.248 nan 8.370 nan 0.000 0.485 398 S N -2.066 113.640 115.700 0.009 0.000 2.505 398 S HA 0.326 4.794 4.470 -0.002 0.000 0.216 398 S C 1.903 176.504 174.600 0.002 0.000 1.018 398 S CA 0.589 58.792 58.200 0.006 0.000 0.911 398 S CB 0.812 64.016 63.200 0.006 0.000 0.818 398 S HN 0.258 nan 8.310 nan 0.000 0.497 399 G N 1.772 110.572 108.800 0.001 0.000 2.270 399 G HA2 -0.296 3.662 3.960 -0.002 0.000 0.268 399 G HA3 -0.296 3.662 3.960 -0.002 0.000 0.268 399 G C 0.186 175.084 174.900 -0.004 0.000 0.982 399 G CA 0.676 45.775 45.100 -0.001 0.000 0.628 399 G HN 0.613 nan 8.290 nan 0.000 0.544 400 I N 1.107 121.674 120.570 -0.005 0.000 2.823 400 I HA 0.318 4.487 4.170 -0.002 0.000 0.290 400 I C -0.330 175.780 176.117 -0.011 0.000 1.091 400 I CA -0.185 61.111 61.300 -0.008 0.000 1.365 400 I CB 0.634 38.629 38.000 -0.008 0.000 1.427 400 I HN -0.048 nan 8.210 nan 0.000 0.583 401 D N 3.911 124.303 120.400 -0.014 0.000 2.481 401 D HA 0.266 4.905 4.640 -0.002 0.000 0.246 401 D C -0.640 175.648 176.300 -0.020 0.000 1.109 401 D CA -0.276 53.714 54.000 -0.017 0.000 0.845 401 D CB 2.202 42.992 40.800 -0.017 0.000 1.160 401 D HN 0.017 nan 8.370 nan 0.000 0.534 402 V N 3.367 123.267 119.914 -0.022 0.000 2.521 402 V HA 0.000 4.119 4.120 -0.002 0.000 0.286 402 V C 1.550 177.630 176.094 -0.023 0.000 1.034 402 V CA 0.398 62.684 62.300 -0.023 0.000 1.045 402 V CB 1.107 32.916 31.823 -0.023 0.000 0.974 402 V HN 0.542 nan 8.190 nan 0.000 0.480 403 Q N 3.357 123.144 119.800 -0.020 0.000 2.378 403 Q HA 0.207 4.545 4.340 -0.002 0.000 0.229 403 Q C 0.424 176.417 176.000 -0.010 0.000 0.882 403 Q CA 0.377 56.169 55.803 -0.017 0.000 0.936 403 Q CB 0.891 29.620 28.738 -0.016 0.000 1.092 403 Q HN 0.707 nan 8.270 nan 0.000 0.535 404 S N 0.357 116.051 115.700 -0.009 0.000 2.652 404 S HA 0.499 4.967 4.470 -0.002 0.000 0.273 404 S C -1.376 173.227 174.600 0.005 0.000 1.172 404 S CA -0.983 57.221 58.200 0.007 0.000 1.009 404 S CB 1.628 64.835 63.200 0.012 0.000 1.094 404 S HN 0.266 nan 8.310 nan 0.000 0.471 405 L N 3.526 124.763 121.223 0.023 0.000 2.295 405 L HA 0.631 4.970 4.340 -0.002 0.000 0.285 405 L C 0.085 176.994 176.870 0.064 0.000 1.035 405 L CA -0.336 54.520 54.840 0.027 0.000 0.806 405 L CB 1.107 43.184 42.059 0.030 0.000 1.214 405 L HN 0.808 nan 8.230 nan 0.000 0.426 406 R N 3.775 124.305 120.500 0.049 0.000 2.441 406 R HA 0.638 4.977 4.340 -0.002 0.000 0.284 406 R C -0.715 175.669 176.300 0.139 0.000 1.070 406 R CA -0.383 55.783 56.100 0.110 0.000 1.047 406 R CB 1.298 31.617 30.300 0.031 0.000 1.016 406 R HN 0.646 nan 8.270 nan 0.000 0.477 407 V N -1.366 118.667 119.914 0.199 0.000 3.141 407 V HA 0.756 4.874 4.120 -0.002 0.000 0.312 407 V C -1.133 175.094 176.094 0.222 0.000 1.157 407 V CA -0.899 61.536 62.300 0.224 0.000 1.041 407 V CB 2.348 34.325 31.823 0.257 0.000 1.071 407 V HN 0.982 nan 8.190 nan 0.000 0.441 408 D N -1.297 119.251 120.400 0.247 0.000 2.769 408 D HA 0.738 5.377 4.640 -0.002 0.000 0.309 408 D C -0.164 176.283 176.300 0.244 0.000 1.315 408 D CA 0.261 54.386 54.000 0.208 0.000 0.780 408 D CB 0.840 41.748 40.800 0.180 0.000 1.312 408 D HN 2.212 nan 8.370 nan 0.000 0.437 409 G N -2.144 106.774 108.800 0.198 0.000 2.440 409 G HA2 0.451 4.410 3.960 -0.002 0.000 0.684 409 G HA3 0.451 4.410 3.960 -0.002 0.000 0.684 409 G C 0.694 175.698 174.900 0.172 0.000 1.309 409 G CA 0.159 45.384 45.100 0.209 0.000 0.931 409 G HN 1.277 nan 8.290 nan 0.000 0.612 410 G N -0.248 108.654 108.800 0.169 0.000 2.442 410 G HA2 0.249 4.207 3.960 -0.002 0.000 0.219 410 G HA3 0.249 4.207 3.960 -0.002 0.000 0.219 410 G C 1.938 176.902 174.900 0.107 0.000 1.141 410 G CA 2.613 47.793 45.100 0.133 0.000 0.763 410 G HN 1.970 nan 8.290 nan 0.000 0.554 411 A N 0.481 123.373 122.820 0.119 0.000 2.123 411 A HA 0.243 4.562 4.320 -0.002 0.000 0.214 411 A C 2.562 180.109 177.584 -0.062 0.000 1.152 411 A CA 1.412 53.478 52.037 0.048 0.000 0.728 411 A CB -0.419 18.626 19.000 0.074 0.000 0.814 411 A HN 0.806 nan 8.150 nan 0.000 0.464 412 V N -1.263 118.618 119.914 -0.056 0.000 2.568 412 V HA -0.318 3.800 4.120 -0.002 0.000 0.253 412 V C 1.930 177.973 176.094 -0.084 0.000 1.072 412 V CA 2.321 64.542 62.300 -0.132 0.000 1.084 412 V CB -1.090 30.721 31.823 -0.019 0.000 0.676 412 V HN 0.551 nan 8.190 nan 0.000 0.469 413 K N 1.284 121.675 120.400 -0.015 0.000 2.074 413 K HA -0.166 4.152 4.320 -0.002 0.000 0.209 413 K C 1.322 177.925 176.600 0.004 0.000 1.048 413 K CA 1.454 57.749 56.287 0.013 0.000 0.926 413 K CB -0.586 31.933 32.500 0.030 0.000 0.713 413 K HN 0.543 nan 8.250 nan 0.000 0.444 414 N N 2.028 120.716 118.700 -0.021 0.000 2.412 414 N HA -0.051 4.688 4.740 -0.002 0.000 0.279 414 N C 0.064 175.546 175.510 -0.047 0.000 1.287 414 N CA 0.185 53.232 53.050 -0.004 0.000 0.948 414 N CB 0.240 38.733 38.487 0.011 0.000 1.255 414 N HN 0.103 nan 8.380 nan 0.000 0.485 415 N N 2.907 121.624 118.700 0.028 0.000 2.149 415 N HA -0.201 4.537 4.740 -0.002 0.000 0.188 415 N C 1.322 176.823 175.510 -0.014 0.000 1.019 415 N CA 0.820 53.892 53.050 0.038 0.000 0.857 415 N CB -0.472 38.148 38.487 0.222 0.000 0.997 415 N HN 0.620 nan 8.380 nan 0.000 0.426 416 F N 1.893 121.812 119.950 -0.051 0.000 2.065 416 F HA -0.065 4.460 4.527 -0.002 0.000 0.298 416 F C 1.146 176.892 175.800 -0.090 0.000 1.112 416 F CA 0.836 58.812 58.000 -0.040 0.000 1.212 416 F CB -0.349 38.631 39.000 -0.034 0.000 0.975 416 F HN -0.144 nan 8.300 nan 0.000 0.476 420 F N 1.979 121.624 119.950 -0.508 0.000 2.171 420 F HA -0.095 4.431 4.527 -0.002 0.000 0.300 420 F C 2.106 177.675 175.800 -0.384 0.000 1.090 420 F CA 2.264 59.961 58.000 -0.505 0.000 1.293 420 F CB 0.220 38.749 39.000 -0.785 0.000 1.013 420 F HN 0.315 nan 8.300 nan 0.000 0.486 421 Q N 0.867 120.557 119.800 -0.182 0.000 2.020 421 Q HA -0.165 4.174 4.340 -0.002 0.000 0.202 421 Q C 2.274 178.147 176.000 -0.211 0.000 0.982 421 Q CA 2.270 57.970 55.803 -0.171 0.000 0.838 421 Q CB -0.795 27.855 28.738 -0.147 0.000 0.899 421 Q HN 0.412 nan 8.270 nan 0.000 0.423 422 A N 0.381 123.092 122.820 -0.181 0.000 1.940 422 A HA -0.229 4.090 4.320 -0.002 0.000 0.219 422 A C 1.752 179.233 177.584 -0.172 0.000 1.176 422 A CA 1.958 53.925 52.037 -0.118 0.000 0.631 422 A CB -0.751 18.237 19.000 -0.019 0.000 0.814 422 A HN 0.504 nan 8.150 nan 0.000 0.446 423 D N -0.559 119.678 120.400 -0.272 0.000 2.085 423 D HA -0.075 4.564 4.640 -0.002 0.000 0.199 423 D C 1.759 177.827 176.300 -0.387 0.000 0.981 423 D CA 1.051 54.857 54.000 -0.324 0.000 0.834 423 D CB -0.477 40.072 40.800 -0.419 0.000 0.992 423 D HN 0.342 nan 8.370 nan 0.000 0.457 424 I N 0.512 120.726 120.570 -0.593 0.000 2.361 424 I HA -0.169 4.000 4.170 -0.002 0.000 0.251 424 I C 1.936 177.866 176.117 -0.311 0.000 1.133 424 I CA 0.922 61.920 61.300 -0.503 0.000 1.413 424 I CB 0.151 37.764 38.000 -0.644 0.000 1.073 424 I HN -0.179 nan 8.210 nan 0.000 0.424 425 V N 0.341 120.096 119.914 -0.264 0.000 3.354 425 V HA 0.074 4.192 4.120 -0.002 0.000 0.258 425 V C 0.958 176.960 176.094 -0.154 0.000 1.159 425 V CA 0.807 62.987 62.300 -0.200 0.000 1.125 425 V CB -0.939 30.794 31.823 -0.151 0.000 0.774 425 V HN 0.710 nan 8.190 nan 0.000 0.464 426 N N 0.790 119.400 118.700 -0.150 0.000 2.758 426 N HA -0.164 4.575 4.740 -0.002 0.000 0.248 426 N C -0.282 175.183 175.510 -0.075 0.000 1.076 426 N CA 1.124 54.110 53.050 -0.107 0.000 0.696 426 N CB -1.100 37.331 38.487 -0.094 0.000 0.979 426 N HN 0.521 nan 8.380 nan 0.000 0.550 427 T N -0.384 114.130 114.554 -0.068 0.000 2.883 427 T HA 0.495 4.844 4.350 -0.002 0.000 0.301 427 T C -0.414 174.276 174.700 -0.016 0.000 1.158 427 T CA -0.427 61.649 62.100 -0.039 0.000 1.007 427 T CB 1.499 70.344 68.868 -0.039 0.000 1.186 427 T HN 0.073 nan 8.240 nan 0.000 0.499 428 S N 1.319 117.022 115.700 0.006 0.000 2.548 428 S HA 0.438 4.907 4.470 -0.002 0.000 0.277 428 S C -0.102 174.536 174.600 0.063 0.000 1.315 428 S CA -0.656 57.567 58.200 0.039 0.000 1.050 428 S CB 0.474 63.696 63.200 0.037 0.000 0.918 428 S HN 0.467 nan 8.310 nan 0.000 0.497 429 V N 3.719 123.702 119.914 0.116 0.000 2.417 429 V HA 0.347 4.466 4.120 -0.002 0.000 0.291 429 V C -0.068 176.159 176.094 0.221 0.000 1.024 429 V CA -0.639 61.740 62.300 0.132 0.000 0.861 429 V CB 1.509 33.371 31.823 0.064 0.000 0.985 429 V HN 0.827 nan 8.190 nan 0.000 0.436 430 E N 4.009 124.329 120.200 0.199 0.000 2.133 430 E HA 0.483 4.832 4.350 -0.002 0.000 0.274 430 E C -0.515 176.245 176.600 0.267 0.000 0.930 430 E CA -0.666 55.884 56.400 0.250 0.000 0.770 430 E CB 2.272 32.138 29.700 0.278 0.000 1.104 430 E HN 0.479 nan 8.360 nan 0.000 0.403 431 R N 4.570 125.213 120.500 0.238 0.000 2.265 431 R HA 0.316 4.654 4.340 -0.002 0.000 0.328 431 R C -2.453 173.870 176.300 0.039 0.000 0.969 431 R CA -2.025 54.178 56.100 0.170 0.000 0.832 431 R CB 0.918 31.337 30.300 0.198 0.000 1.139 431 R HN 0.285 nan 8.270 nan 0.000 0.457 432 P HA 0.042 nan 4.420 nan 0.000 0.276 432 P C -0.298 176.838 177.300 -0.273 0.000 1.244 432 P CA -0.148 62.714 63.100 -0.396 0.000 0.801 432 P CB 1.147 32.632 31.700 -0.359 0.000 1.006 433 E N 1.106 121.085 120.200 -0.369 0.000 2.077 433 E HA -0.072 4.277 4.350 -0.002 0.000 0.193 433 E C 0.276 176.809 176.600 -0.111 0.000 0.989 433 E CA 0.831 57.114 56.400 -0.196 0.000 0.800 433 E CB -0.061 29.522 29.700 -0.196 0.000 0.746 433 E HN 0.425 nan 8.360 nan 0.000 0.452 434 I N 2.010 122.508 120.570 -0.120 0.000 2.310 434 I HA 0.067 4.236 4.170 -0.002 0.000 0.287 434 I C 0.637 176.772 176.117 0.031 0.000 1.073 434 I CA -0.128 61.172 61.300 -0.001 0.000 1.216 434 I CB 1.214 39.254 38.000 0.067 0.000 1.415 434 I HN 0.092 nan 8.210 nan 0.000 0.480 435 Q N 3.610 123.441 119.800 0.052 0.000 2.378 435 Q HA -0.071 4.268 4.340 -0.002 0.000 0.205 435 Q C 0.525 176.600 176.000 0.125 0.000 0.954 435 Q CA 0.644 56.499 55.803 0.086 0.000 0.901 435 Q CB 0.180 28.965 28.738 0.078 0.000 0.981 435 Q HN 0.582 nan 8.270 nan 0.000 0.483 436 E N 1.453 121.738 120.200 0.142 0.000 2.346 436 E HA -0.017 4.332 4.350 -0.002 0.000 0.317 436 E C 0.655 177.371 176.600 0.193 0.000 1.404 436 E CA 0.400 56.904 56.400 0.172 0.000 1.534 436 E CB -0.174 29.637 29.700 0.186 0.000 1.309 436 E HN 0.222 nan 8.360 nan 0.000 0.499 437 T N -1.706 112.944 114.554 0.159 0.000 2.833 437 T HA -0.181 4.168 4.350 -0.002 0.000 0.269 437 T C 1.648 176.420 174.700 0.120 0.000 1.054 437 T CA 1.569 63.750 62.100 0.134 0.000 1.135 437 T CB -0.464 68.480 68.868 0.126 0.000 0.869 437 T HN 0.198 nan 8.240 nan 0.000 0.466 438 T N 2.270 116.902 114.554 0.130 0.000 2.684 438 T HA 0.016 4.364 4.350 -0.002 0.000 0.267 438 T C 2.453 177.230 174.700 0.128 0.000 1.036 438 T CA 1.509 63.680 62.100 0.119 0.000 1.148 438 T CB -0.851 68.086 68.868 0.115 0.000 0.863 438 T HN 0.633 nan 8.240 nan 0.000 0.436 439 A N 0.910 123.829 122.820 0.165 0.000 1.930 439 A HA 0.111 4.430 4.320 -0.002 0.000 0.217 439 A C 2.276 179.933 177.584 0.122 0.000 1.175 439 A CA 1.133 53.290 52.037 0.200 0.000 0.627 439 A CB -0.710 18.468 19.000 0.297 0.000 0.815 439 A HN 0.510 nan 8.150 nan 0.000 0.443 440 L N -0.546 120.713 121.223 0.061 0.000 2.141 440 L HA 0.035 4.374 4.340 -0.002 0.000 0.209 440 L C 2.284 179.134 176.870 -0.032 0.000 1.094 440 L CA 1.664 56.364 54.840 -0.233 0.000 0.763 440 L CB -0.501 41.503 42.059 -0.091 0.000 0.908 440 L HN 0.310 nan 8.230 nan 0.000 0.437 441 G N -0.535 108.313 108.800 0.080 0.000 2.421 441 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.216 441 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.216 441 G C 1.619 176.653 174.900 0.224 0.000 1.171 441 G CA 0.651 45.880 45.100 0.215 0.000 0.775 441 G HN 0.567 nan 8.290 nan 0.000 0.543 442 A N 1.035 123.934 122.820 0.131 0.000 2.019 442 A HA 0.267 4.586 4.320 -0.002 0.000 0.219 442 A C 2.764 180.422 177.584 0.123 0.000 1.164 442 A CA 2.141 54.243 52.037 0.107 0.000 0.644 442 A CB -0.642 18.416 19.000 0.096 0.000 0.805 442 A HN 0.755 nan 8.150 nan 0.000 0.449 443 A N -0.826 122.051 122.820 0.094 0.000 1.858 443 A HA -0.034 4.284 4.320 -0.002 0.000 0.216 443 A C 1.927 179.643 177.584 0.221 0.000 1.190 443 A CA 1.604 53.686 52.037 0.075 0.000 0.617 443 A CB -0.802 18.047 19.000 -0.252 0.000 0.827 443 A HN 0.456 nan 8.150 nan 0.000 0.443 444 F N 0.162 120.169 119.950 0.095 0.000 2.171 444 F HA -0.085 4.441 4.527 -0.002 0.000 0.300 444 F C 2.139 178.096 175.800 0.260 0.000 1.090 444 F CA 1.143 59.267 58.000 0.207 0.000 1.293 444 F CB -0.373 38.686 39.000 0.099 0.000 1.013 444 F HN 0.094 nan 8.300 nan 0.000 0.486 445 L N -0.806 120.597 121.223 0.301 0.000 2.042 445 L HA -0.250 4.089 4.340 -0.002 0.000 0.210 445 L C 2.689 179.624 176.870 0.108 0.000 1.076 445 L CA 1.316 56.209 54.840 0.089 0.000 0.749 445 L CB -1.137 40.894 42.059 -0.046 0.000 0.893 445 L HN 0.153 nan 8.230 nan 0.000 0.432 446 A N 0.289 123.182 122.820 0.121 0.000 1.854 446 A HA -0.050 4.268 4.320 -0.002 0.000 0.214 446 A C 2.416 180.045 177.584 0.076 0.000 1.192 446 A CA 1.482 53.563 52.037 0.073 0.000 0.611 446 A CB -1.322 17.707 19.000 0.049 0.000 0.832 446 A HN 0.403 nan 8.150 nan 0.000 0.442 447 G N 0.144 109.030 108.800 0.142 0.000 2.514 447 G HA2 -0.256 3.702 3.960 -0.002 0.000 0.217 447 G HA3 -0.256 3.702 3.960 -0.002 0.000 0.217 447 G C 1.562 176.605 174.900 0.238 0.000 1.198 447 G CA 1.214 46.408 45.100 0.156 0.000 0.780 447 G HN 0.417 nan 8.290 nan 0.000 0.565 448 L N 0.732 122.152 121.223 0.329 0.000 2.079 448 L HA -0.143 4.195 4.340 -0.002 0.000 0.210 448 L C 3.450 180.400 176.870 0.132 0.000 1.081 448 L CA 1.078 56.074 54.840 0.261 0.000 0.752 448 L CB -0.520 41.710 42.059 0.284 0.000 0.896 448 L HN 0.349 nan 8.230 nan 0.000 0.433 449 A N 0.292 123.163 122.820 0.085 0.000 1.851 449 A HA -0.176 4.143 4.320 -0.002 0.000 0.216 449 A C 2.061 179.649 177.584 0.007 0.000 1.195 449 A CA 2.023 54.069 52.037 0.014 0.000 0.622 449 A CB -0.966 18.012 19.000 -0.037 0.000 0.831 449 A HN 0.332 nan 8.150 nan 0.000 0.444 450 V N -2.765 117.156 119.914 0.012 0.000 3.636 450 V HA 0.463 4.582 4.120 -0.002 0.000 0.279 450 V C 1.212 177.319 176.094 0.021 0.000 1.263 450 V CA 0.455 62.756 62.300 0.002 0.000 1.182 450 V CB -1.295 30.520 31.823 -0.013 0.000 0.955 450 V HN 1.665 nan 8.190 nan 0.000 0.443 451 G N 0.148 108.972 108.800 0.040 0.000 2.295 451 G HA2 -0.351 3.607 3.960 -0.002 0.000 0.287 451 G HA3 -0.351 3.607 3.960 -0.002 0.000 0.287 451 G C 0.144 175.036 174.900 -0.013 0.000 1.055 451 G CA 0.639 45.755 45.100 0.027 0.000 0.922 451 G HN 0.708 nan 8.290 nan 0.000 0.503 452 F N -0.522 119.302 119.950 -0.211 0.000 2.416 452 F HA 0.423 4.948 4.527 -0.002 0.000 0.296 452 F C 1.056 176.494 175.800 -0.604 0.000 1.099 452 F CA 0.509 58.215 58.000 -0.490 0.000 1.427 452 F CB 0.233 38.785 39.000 -0.746 0.000 1.079 452 F HN 0.272 nan 8.300 nan 0.000 0.536 453 W N 0.978 122.287 121.300 0.016 0.000 2.936 453 W HA 0.249 4.908 4.660 -0.002 0.000 0.338 453 W C 0.767 177.292 176.519 0.011 0.000 1.121 453 W CA -0.834 56.493 57.345 -0.031 0.000 1.209 453 W CB 1.212 30.654 29.460 -0.030 0.000 1.420 453 W HN -0.203 nan 8.180 nan 0.000 0.516 454 E N 1.186 121.533 120.200 0.245 0.000 2.001 454 E HA -0.102 4.247 4.350 -0.002 0.000 0.193 454 E C 0.761 177.450 176.600 0.150 0.000 0.994 454 E CA 1.112 57.597 56.400 0.142 0.000 0.815 454 E CB -0.260 29.498 29.700 0.097 0.000 0.770 454 E HN 0.175 nan 8.360 nan 0.000 0.453 455 S N -0.653 115.140 115.700 0.155 0.000 2.638 455 S HA 0.249 4.717 4.470 -0.002 0.000 0.302 455 S C 0.674 175.334 174.600 0.099 0.000 1.096 455 S CA -0.618 57.634 58.200 0.087 0.000 0.953 455 S CB 1.529 64.739 63.200 0.017 0.000 1.107 455 S HN 0.152 nan 8.310 nan 0.000 0.503 456 K N 0.893 121.261 120.400 -0.053 0.000 2.366 456 K HA 0.004 4.322 4.320 -0.002 0.000 0.198 456 K C 0.447 176.850 176.600 -0.329 0.000 1.044 456 K CA 1.133 57.285 56.287 -0.226 0.000 0.973 456 K CB -0.340 31.807 32.500 -0.588 0.000 0.767 456 K HN 0.418 nan 8.250 nan 0.000 0.475 457 D N 2.556 122.822 120.400 -0.224 0.000 2.149 457 D HA -0.212 4.427 4.640 -0.002 0.000 0.194 457 D C 1.252 177.509 176.300 -0.073 0.000 1.001 457 D CA 1.556 55.485 54.000 -0.119 0.000 0.849 457 D CB -0.438 40.325 40.800 -0.061 0.000 0.939 457 D HN 0.292 nan 8.370 nan 0.000 0.449 458 D N 0.403 120.779 120.400 -0.040 0.000 2.191 458 D HA -0.193 4.446 4.640 -0.002 0.000 0.190 458 D C 2.203 178.424 176.300 -0.131 0.000 1.007 458 D CA 0.611 54.604 54.000 -0.011 0.000 0.865 458 D CB -0.495 40.364 40.800 0.098 0.000 0.929 458 D HN 0.332 nan 8.370 nan 0.000 0.447 459 I N 0.742 121.061 120.570 -0.419 0.000 2.194 459 I HA -0.321 3.847 4.170 -0.002 0.000 0.246 459 I C 2.423 178.432 176.117 -0.179 0.000 1.093 459 I CA 1.281 62.263 61.300 -0.530 0.000 1.355 459 I CB -0.270 37.264 38.000 -0.777 0.000 1.046 459 I HN -0.015 nan 8.210 nan 0.000 0.413 460 A N 1.765 124.528 122.820 -0.096 0.000 1.854 460 A HA -0.188 4.130 4.320 -0.002 0.000 0.214 460 A C 2.250 179.858 177.584 0.040 0.000 1.192 460 A CA 1.602 53.612 52.037 -0.046 0.000 0.611 460 A CB -0.475 18.514 19.000 -0.019 0.000 0.832 460 A HN 0.484 nan 8.150 nan 0.000 0.442 461 K N -0.487 119.932 120.400 0.033 0.000 2.362 461 K HA -0.039 4.279 4.320 -0.002 0.000 0.200 461 K C 1.409 178.060 176.600 0.086 0.000 1.046 461 K CA 1.219 57.542 56.287 0.060 0.000 0.952 461 K CB -0.175 32.352 32.500 0.044 0.000 0.753 461 K HN 0.355 nan 8.250 nan 0.000 0.466 462 N N 0.403 119.154 118.700 0.086 0.000 2.388 462 N HA -0.049 4.690 4.740 -0.002 0.000 0.176 462 N C -0.529 175.054 175.510 0.123 0.000 1.062 462 N CA -0.219 52.888 53.050 0.095 0.000 0.895 462 N CB 0.172 38.710 38.487 0.086 0.000 1.018 462 N HN 0.263 nan 8.380 nan 0.000 0.456 463 W N 2.763 124.034 121.300 -0.049 0.000 2.223 463 W HA 0.119 4.778 4.660 -0.002 0.000 0.334 463 W C 0.177 176.685 176.519 -0.019 0.000 1.334 463 W CA 0.316 57.633 57.345 -0.046 0.000 1.246 463 W CB 0.425 29.834 29.460 -0.086 0.000 1.184 463 W HN -0.207 nan 8.180 nan 0.000 0.563 464 K N 6.034 126.128 120.400 -0.511 0.000 2.501 464 K HA 0.338 4.657 4.320 -0.002 0.000 0.252 464 K C -1.568 174.517 176.600 -0.859 0.000 0.934 464 K CA -1.113 54.911 56.287 -0.438 0.000 0.797 464 K CB 1.186 33.567 32.500 -0.197 0.000 1.270 464 K HN 0.439 nan 8.250 nan 0.000 0.431 465 L N 3.797 124.675 121.223 -0.576 0.000 2.410 465 L HA 0.140 4.478 4.340 -0.002 0.000 0.273 465 L C 1.110 177.832 176.870 -0.247 0.000 1.144 465 L CA 0.765 55.350 54.840 -0.426 0.000 0.863 465 L CB 1.012 43.041 42.059 -0.050 0.000 1.140 465 L HN 0.859 nan 8.230 nan 0.000 0.463 466 E N 3.697 123.772 120.200 -0.207 0.000 2.127 466 E HA 0.031 4.380 4.350 -0.002 0.000 0.191 466 E C -0.259 176.295 176.600 -0.076 0.000 0.964 466 E CA 0.568 56.897 56.400 -0.118 0.000 0.832 466 E CB 0.488 30.137 29.700 -0.085 0.000 0.790 466 E HN 0.795 nan 8.360 nan 0.000 0.465 467 E N -0.445 119.725 120.200 -0.048 0.000 2.388 467 E HA 0.189 4.538 4.350 -0.002 0.000 0.282 467 E C -1.684 174.875 176.600 -0.069 0.000 1.026 467 E CA -0.482 55.846 56.400 -0.119 0.000 0.820 467 E CB 1.384 30.943 29.700 -0.235 0.000 1.226 467 E HN -0.101 nan 8.360 nan 0.000 0.432 468 K N 3.982 124.289 120.400 -0.154 0.000 2.358 468 K HA 0.393 4.712 4.320 -0.002 0.000 0.260 468 K C -1.535 174.969 176.600 -0.160 0.000 0.956 468 K CA -0.545 55.723 56.287 -0.031 0.000 0.834 468 K CB 0.597 33.102 32.500 0.009 0.000 1.102 468 K HN 0.234 nan 8.250 nan 0.000 0.431 469 F N 2.542 122.486 119.950 -0.009 0.000 2.404 469 F HA 0.291 4.817 4.527 -0.002 0.000 0.345 469 F C 0.308 176.088 175.800 -0.033 0.000 1.110 469 F CA -0.284 57.699 58.000 -0.027 0.000 1.130 469 F CB 1.125 40.099 39.000 -0.043 0.000 1.129 469 F HN 0.375 nan 8.300 nan 0.000 0.500 470 D N 4.295 124.751 120.400 0.093 0.000 2.505 470 D HA 0.267 4.905 4.640 -0.002 0.000 0.249 470 D C -2.562 173.747 176.300 0.015 0.000 1.082 470 D CA -1.490 52.531 54.000 0.036 0.000 0.839 470 D CB 1.845 42.647 40.800 0.002 0.000 1.317 470 D HN 0.106 nan 8.370 nan 0.000 0.497 471 P HA -0.030 nan 4.420 nan 0.000 0.264 471 P C -0.167 177.109 177.300 -0.040 0.000 1.173 471 P CA 0.370 63.440 63.100 -0.051 0.000 0.761 471 P CB 0.759 32.423 31.700 -0.060 0.000 0.794 475 E N 0.601 120.802 120.200 0.001 0.000 2.047 475 E HA -0.025 4.323 4.350 -0.002 0.000 0.191 475 E C 1.891 178.505 176.600 0.024 0.000 0.987 475 E CA 2.116 58.520 56.400 0.005 0.000 0.799 475 E CB -0.514 29.190 29.700 0.007 0.000 0.752 475 E HN 0.577 nan 8.360 nan 0.000 0.449 476 G N 0.636 109.454 108.800 0.030 0.000 2.514 476 G HA2 -0.389 3.569 3.960 -0.002 0.000 0.217 476 G HA3 -0.389 3.569 3.960 -0.002 0.000 0.217 476 G C 1.569 176.506 174.900 0.061 0.000 1.198 476 G CA 1.012 46.139 45.100 0.044 0.000 0.780 476 G HN 0.457 nan 8.290 nan 0.000 0.565 477 E N -0.033 120.200 120.200 0.056 0.000 2.153 477 E HA -0.146 4.202 4.350 -0.002 0.000 0.194 477 E C 2.461 179.115 176.600 0.090 0.000 0.988 477 E CA 0.714 57.160 56.400 0.076 0.000 0.811 477 E CB -0.115 29.621 29.700 0.060 0.000 0.746 477 E HN 0.446 nan 8.360 nan 0.000 0.466 478 R N 0.302 120.833 120.500 0.052 0.000 2.075 478 R HA -0.149 4.190 4.340 -0.002 0.000 0.230 478 R C 2.127 178.509 176.300 0.136 0.000 1.140 478 R CA 1.768 57.896 56.100 0.046 0.000 0.928 478 R CB -0.056 30.236 30.300 -0.013 0.000 0.834 478 R HN 0.148 nan 8.270 nan 0.000 0.429 479 E N 0.682 120.957 120.200 0.124 0.000 2.150 479 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 479 E C 1.825 178.539 176.600 0.191 0.000 0.985 479 E CA 0.875 57.380 56.400 0.175 0.000 0.814 479 E CB -0.166 29.607 29.700 0.121 0.000 0.752 479 E HN 0.366 nan 8.360 nan 0.000 0.466 480 K N 1.057 121.552 120.400 0.158 0.000 2.032 480 K HA -0.134 4.184 4.320 -0.002 0.000 0.209 480 K C 2.324 179.060 176.600 0.227 0.000 1.048 480 K CA 0.993 57.374 56.287 0.157 0.000 0.927 480 K CB -0.119 32.464 32.500 0.138 0.000 0.712 480 K HN 0.048 nan 8.250 nan 0.000 0.441 481 L N -0.286 121.123 121.223 0.310 0.000 2.017 481 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 481 L C 2.551 179.705 176.870 0.473 0.000 1.073 481 L CA 1.313 56.446 54.840 0.487 0.000 0.745 481 L CB -0.580 41.831 42.059 0.588 0.000 0.894 481 L HN 0.263 nan 8.230 nan 0.000 0.432 482 Y N 0.698 121.178 120.300 0.301 0.000 2.352 482 Y HA -0.213 4.336 4.550 -0.002 0.000 0.292 482 Y C 2.784 178.757 175.900 0.122 0.000 1.136 482 Y CA 1.275 59.521 58.100 0.243 0.000 1.227 482 Y CB -0.276 38.312 38.460 0.213 0.000 0.991 482 Y HN 0.028 nan 8.280 nan 0.000 0.545 483 R N -0.389 120.142 120.500 0.051 0.000 2.073 483 R HA -0.110 4.229 4.340 -0.002 0.000 0.234 483 R C 2.435 178.598 176.300 -0.228 0.000 1.134 483 R CA 1.537 57.584 56.100 -0.088 0.000 0.952 483 R CB -0.859 29.442 30.300 0.002 0.000 0.850 483 R HN 0.448 nan 8.270 nan 0.000 0.433 484 G N 0.585 109.259 108.800 -0.212 0.000 2.408 484 G HA2 -0.288 3.670 3.960 -0.002 0.000 0.217 484 G HA3 -0.288 3.670 3.960 -0.002 0.000 0.217 484 G C 1.306 175.591 174.900 -1.025 0.000 1.150 484 G CA 0.468 45.271 45.100 -0.496 0.000 0.776 484 G HN 0.575 nan 8.290 nan 0.000 0.542 485 W N 1.883 122.505 121.300 -1.131 0.000 2.333 485 W HA -0.114 4.544 4.660 -0.002 0.000 0.316 485 W C 2.091 178.169 176.519 -0.736 0.000 1.215 485 W CA 1.683 58.374 57.345 -1.090 0.000 1.278 485 W CB -0.087 28.815 29.460 -0.930 0.000 1.154 485 W HN 0.190 nan 8.180 nan 0.000 0.486 486 K N 0.073 120.048 120.400 -0.708 0.000 2.147 486 K HA -0.168 4.150 4.320 -0.002 0.000 0.205 486 K C 2.002 178.236 176.600 -0.610 0.000 1.049 486 K CA 1.021 56.929 56.287 -0.631 0.000 0.936 486 K CB -0.331 31.915 32.500 -0.424 0.000 0.722 486 K HN -0.030 nan 8.250 nan 0.000 0.446 487 K N 1.034 121.084 120.400 -0.584 0.000 2.026 487 K HA -0.083 4.236 4.320 -0.002 0.000 0.208 487 K C 2.226 178.377 176.600 -0.749 0.000 1.048 487 K CA 1.378 57.339 56.287 -0.543 0.000 0.929 487 K CB -0.407 31.823 32.500 -0.451 0.000 0.713 487 K HN 0.138 nan 8.250 nan 0.000 0.439 488 A N 1.019 123.267 122.820 -0.954 0.000 1.883 488 A HA -0.154 4.165 4.320 -0.002 0.000 0.217 488 A C 2.498 179.490 177.584 -0.986 0.000 1.186 488 A CA 2.014 53.349 52.037 -1.169 0.000 0.624 488 A CB -0.795 17.661 19.000 -0.908 0.000 0.822 488 A HN 0.079 nan 8.150 nan 0.000 0.444 489 V N 0.044 119.349 119.914 -1.015 0.000 2.295 489 V HA -0.305 3.814 4.120 -0.002 0.000 0.246 489 V C 2.513 178.234 176.094 -0.622 0.000 1.049 489 V CA 2.389 64.158 62.300 -0.886 0.000 1.024 489 V CB -0.910 30.262 31.823 -1.084 0.000 0.648 489 V HN 0.781 nan 8.190 nan 0.000 0.447 490 E N 0.459 120.333 120.200 -0.543 0.000 2.049 490 E HA -0.302 4.047 4.350 -0.002 0.000 0.198 490 E C 2.237 178.654 176.600 -0.304 0.000 1.007 490 E CA 1.799 57.985 56.400 -0.357 0.000 0.809 490 E CB -0.305 29.210 29.700 -0.308 0.000 0.749 490 E HN 0.551 nan 8.360 nan 0.000 0.450 491 A N 0.158 122.731 122.820 -0.411 0.000 1.902 491 A HA -0.184 4.134 4.320 -0.002 0.000 0.217 491 A C 2.400 179.957 177.584 -0.045 0.000 1.181 491 A CA 2.151 54.021 52.037 -0.277 0.000 0.623 491 A CB -1.051 17.617 19.000 -0.552 0.000 0.818 491 A HN 0.399 nan 8.150 nan 0.000 0.443 492 T N 0.443 114.960 114.554 -0.061 0.000 2.759 492 T HA -0.201 4.148 4.350 -0.002 0.000 0.269 492 T C 1.849 176.563 174.700 0.023 0.000 1.042 492 T CA 1.803 63.954 62.100 0.084 0.000 1.140 492 T CB -0.303 68.537 68.868 -0.046 0.000 0.864 492 T HN 0.677 nan 8.240 nan 0.000 0.455 493 Q N 0.191 119.942 119.800 -0.082 0.000 2.378 493 Q HA 0.062 4.401 4.340 -0.002 0.000 0.205 493 Q C 2.334 178.330 176.000 -0.007 0.000 0.954 493 Q CA 0.492 56.260 55.803 -0.058 0.000 0.901 493 Q CB -0.105 28.570 28.738 -0.105 0.000 0.981 493 Q HN 0.381 nan 8.270 nan 0.000 0.483 494 V N 0.333 120.257 119.914 0.017 0.000 2.548 494 V HA -0.129 3.990 4.120 -0.002 0.000 0.249 494 V C 0.826 176.973 176.094 0.088 0.000 1.055 494 V CA 0.807 63.130 62.300 0.038 0.000 1.065 494 V CB -0.290 31.555 31.823 0.038 0.000 0.681 494 V HN 0.268 nan 8.190 nan 0.000 0.462 495 F N 3.180 123.126 119.950 -0.006 0.000 2.464 495 F HA 0.384 4.910 4.527 -0.002 0.000 0.353 495 F C 0.339 176.134 175.800 -0.007 0.000 1.191 495 F CA -0.338 57.660 58.000 -0.002 0.000 1.147 495 F CB -0.455 38.546 39.000 0.002 0.000 1.294 495 F HN -0.044 nan 8.300 nan 0.000 0.583 496 K N 4.873 124.993 120.400 -0.466 0.000 2.668 496 K HA 0.216 4.534 4.320 -0.002 0.000 0.246 496 K C -0.086 176.273 176.600 -0.402 0.000 0.976 496 K CA -0.674 55.369 56.287 -0.407 0.000 0.902 496 K CB 1.472 33.874 32.500 -0.164 0.000 1.172 496 K HN 0.602 nan 8.250 nan 0.000 0.452 497 T N 0.000 114.266 114.554 -0.479 0.000 3.816 497 T HA 0.000 4.349 4.350 -0.002 0.000 0.228 497 T CA 0.000 61.926 62.100 -0.291 0.000 1.349 497 T CB 0.000 68.716 68.868 -0.253 0.000 0.612 497 T HN 0.000 nan 8.240 nan 0.000 0.658