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 2czq_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATSSAcPQYV LINTRGTGEP QGQSAGFRTM NSQITAALSG GTIYNTVYTA DATA SEQUENCE DFSQNSAAGT ADIIRRINSG LAANPNVcYI LQGYSQGAAA TVVALQQLGT DATA SEQUENCE SGAAFNAVKG VFLIGNPDHK SGLTCNVDSN GGTTTRNVNG LSVAYQGSVP DATA SEQUENCE SGWVSKTLDV cAYGDGVcDT AHGFGINAQH LSYPSDQGVQ TMGYKFAVNK DATA SEQUENCE LGGSA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.054 52.037 0.028 0.000 0.836 1 A CB 0.000 19.012 19.000 0.020 0.000 0.831 2 T N 1.759 116.328 114.554 0.025 0.000 2.767 2 T HA 0.535 4.886 4.350 0.002 0.000 0.288 2 T C 0.384 175.091 174.700 0.011 0.000 0.963 2 T CA 0.207 62.323 62.100 0.028 0.000 1.019 2 T CB 1.197 70.077 68.868 0.020 0.000 0.923 2 T HN 1.061 nan 8.240 nan 0.000 0.468 3 S N 2.182 117.887 115.700 0.009 0.000 2.499 3 S HA 0.165 4.637 4.470 0.002 0.000 0.275 3 S C 1.652 176.242 174.600 -0.016 0.000 1.257 3 S CA -0.563 57.624 58.200 -0.021 0.000 1.050 3 S CB 0.326 63.493 63.200 -0.056 0.000 0.937 3 S HN 0.758 nan 8.310 nan 0.000 0.490 4 S N 5.109 120.795 115.700 -0.023 0.000 2.399 4 S HA -0.088 4.384 4.470 0.002 0.000 0.231 4 S C 2.039 176.622 174.600 -0.028 0.000 1.022 4 S CA 0.812 58.999 58.200 -0.021 0.000 0.983 4 S CB -0.778 62.410 63.200 -0.021 0.000 0.803 4 S HN 0.931 nan 8.310 nan 0.000 0.480 5 A N 0.155 122.950 122.820 -0.042 0.000 1.930 5 A HA 0.120 4.442 4.320 0.002 0.000 0.217 5 A C 1.373 178.927 177.584 -0.050 0.000 1.175 5 A CA 1.040 53.046 52.037 -0.051 0.000 0.627 5 A CB -0.649 18.309 19.000 -0.070 0.000 0.815 5 A HN 0.649 nan 8.150 nan 0.000 0.443 6 c N -0.891 117.684 118.600 -0.042 0.000 3.498 6 c HA 0.386 4.957 4.570 0.002 0.000 0.218 6 c C -1.927 172.191 174.090 0.047 0.000 1.284 6 c CA -0.710 55.609 56.329 -0.017 0.000 1.343 6 c CB 0.522 43.000 42.510 -0.054 0.000 1.825 6 c HN 0.370 nan 8.230 nan 0.000 0.518 7 P HA -0.125 nan 4.420 nan 0.000 0.222 7 P C 0.323 177.652 177.300 0.049 0.000 1.147 7 P CA 1.413 64.536 63.100 0.039 0.000 0.790 7 P CB 0.310 32.014 31.700 0.006 0.000 0.780 8 Q N -0.421 119.397 119.800 0.031 0.000 2.347 8 Q HA 0.461 4.803 4.340 0.002 0.000 0.271 8 Q C -1.581 174.424 176.000 0.009 0.000 1.064 8 Q CA -1.094 54.691 55.803 -0.031 0.000 0.800 8 Q CB 1.398 30.091 28.738 -0.076 0.000 1.304 8 Q HN 0.036 nan 8.270 nan 0.000 0.438 9 Y N -0.335 119.898 120.300 -0.110 0.000 2.597 9 Y HA 0.783 5.334 4.550 0.003 0.000 0.340 9 Y C -1.873 173.979 175.900 -0.079 0.000 1.097 9 Y CA -1.115 56.896 58.100 -0.148 0.000 1.037 9 Y CB 1.152 39.546 38.460 -0.111 0.000 1.305 9 Y HN 0.219 nan 8.280 nan 0.000 0.463 10 V N 3.220 123.178 119.914 0.073 0.000 2.588 10 V HA 0.404 4.525 4.120 0.002 0.000 0.304 10 V C -0.543 175.733 176.094 0.303 0.000 1.042 10 V CA -0.940 61.451 62.300 0.152 0.000 0.877 10 V CB 1.757 33.729 31.823 0.248 0.000 0.996 10 V HN 0.756 nan 8.190 nan 0.000 0.425 11 L N 5.710 127.083 121.223 0.250 0.000 2.288 11 L HA 0.514 4.855 4.340 0.002 0.000 0.283 11 L C -0.352 176.619 176.870 0.169 0.000 1.072 11 L CA -0.081 54.880 54.840 0.203 0.000 0.862 11 L CB 0.485 42.650 42.059 0.177 0.000 1.245 11 L HN 0.492 nan 8.230 nan 0.000 0.432 12 I N 3.829 124.498 120.570 0.165 0.000 2.337 12 I HA 0.120 4.292 4.170 0.002 0.000 0.291 12 I C 0.043 176.176 176.117 0.027 0.000 1.046 12 I CA -0.131 61.267 61.300 0.163 0.000 1.324 12 I CB 0.817 38.899 38.000 0.137 0.000 1.409 12 I HN 0.674 nan 8.210 nan 0.000 0.494 13 N N 3.393 122.102 118.700 0.014 0.000 2.314 13 N HA 0.490 5.232 4.740 0.002 0.000 0.294 13 N C -1.144 174.400 175.510 0.056 0.000 1.029 13 N CA -0.668 52.346 53.050 -0.060 0.000 0.845 13 N CB 1.811 40.264 38.487 -0.057 0.000 1.321 13 N HN 0.248 nan 8.380 nan 0.000 0.481 14 T N 1.398 116.009 114.554 0.095 0.000 2.786 14 T HA 0.374 4.726 4.350 0.002 0.000 0.283 14 T C 0.045 174.930 174.700 0.308 0.000 0.992 14 T CA -0.867 61.316 62.100 0.138 0.000 0.954 14 T CB 0.583 69.438 68.868 -0.023 0.000 0.934 14 T HN 0.658 nan 8.240 nan 0.000 0.440 15 R N 1.711 122.426 120.500 0.358 0.000 2.541 15 R HA 0.743 5.084 4.340 0.002 0.000 0.263 15 R C 0.454 176.927 176.300 0.288 0.000 1.112 15 R CA -0.791 55.520 56.100 0.352 0.000 1.170 15 R CB 0.291 30.745 30.300 0.257 0.000 1.167 15 R HN 0.622 nan 8.270 nan 0.000 0.582 16 G N -0.041 108.881 108.800 0.203 0.000 2.504 16 G HA2 0.216 4.178 3.960 0.002 0.000 0.288 16 G HA3 0.216 4.178 3.960 0.002 0.000 0.288 16 G C -0.629 174.285 174.900 0.023 0.000 1.182 16 G CA -0.796 44.294 45.100 -0.016 0.000 0.894 16 G HN 0.570 nan 8.290 nan 0.000 0.521 17 T N 0.307 114.858 114.554 -0.005 0.000 2.849 17 T HA 0.317 4.668 4.350 0.002 0.000 0.289 17 T C 1.672 176.385 174.700 0.022 0.000 1.010 17 T CA 1.683 63.785 62.100 0.003 0.000 1.161 17 T CB 0.420 69.312 68.868 0.040 0.000 0.989 17 T HN 1.843 nan 8.240 nan 0.000 0.523 18 G N 2.964 111.766 108.800 0.003 0.000 2.253 18 G HA2 -0.241 3.720 3.960 0.002 0.000 0.251 18 G HA3 -0.241 3.720 3.960 0.002 0.000 0.251 18 G C 0.014 174.928 174.900 0.024 0.000 0.998 18 G CA 0.034 45.147 45.100 0.021 0.000 0.621 18 G HN 0.744 nan 8.290 nan 0.000 0.524 19 E N 1.921 122.143 120.200 0.037 0.000 2.384 19 E HA 0.317 4.668 4.350 0.002 0.000 0.266 19 E C -2.173 174.438 176.600 0.020 0.000 1.012 19 E CA -1.425 55.006 56.400 0.051 0.000 0.901 19 E CB 0.550 30.307 29.700 0.096 0.000 0.967 19 E HN 0.203 nan 8.360 nan 0.000 0.435 20 P HA -0.072 nan 4.420 nan 0.000 0.267 20 P C -0.582 176.722 177.300 0.007 0.000 1.200 20 P CA -0.043 63.061 63.100 0.007 0.000 0.772 20 P CB 0.424 32.131 31.700 0.012 0.000 0.855 21 Q N 1.796 121.591 119.800 -0.007 0.000 2.269 21 Q HA 0.376 4.718 4.340 0.002 0.000 0.300 21 Q C 0.440 176.442 176.000 0.003 0.000 1.070 21 Q CA 1.712 57.513 55.803 -0.004 0.000 0.957 21 Q CB -0.578 28.153 28.738 -0.012 0.000 1.131 21 Q HN 0.770 nan 8.270 nan 0.000 0.377 22 G N 2.590 111.393 108.800 0.005 0.000 2.359 22 G HA2 -0.055 3.907 3.960 0.002 0.000 0.303 22 G HA3 -0.055 3.907 3.960 0.002 0.000 0.303 22 G C -1.600 173.319 174.900 0.033 0.000 1.293 22 G CA -0.630 44.475 45.100 0.008 0.000 0.964 22 G HN 0.751 nan 8.290 nan 0.000 0.531 23 Q N 0.086 119.913 119.800 0.045 0.000 2.330 23 Q HA 0.449 4.791 4.340 0.002 0.000 0.279 23 Q C 0.830 176.902 176.000 0.120 0.000 1.024 23 Q CA 0.389 56.247 55.803 0.092 0.000 0.900 23 Q CB 0.544 29.338 28.738 0.093 0.000 1.221 23 Q HN 0.855 nan 8.270 nan 0.000 0.396 24 S N 2.462 118.283 115.700 0.202 0.000 2.549 24 S HA 0.159 4.630 4.470 0.002 0.000 0.283 24 S C 1.021 175.643 174.600 0.035 0.000 1.320 24 S CA 0.264 58.564 58.200 0.167 0.000 1.058 24 S CB 0.827 64.201 63.200 0.290 0.000 0.882 24 S HN 0.747 nan 8.310 nan 0.000 0.498 25 A N 4.751 127.550 122.820 -0.035 0.000 2.024 25 A HA 0.025 4.347 4.320 0.002 0.000 0.220 25 A C 2.146 179.566 177.584 -0.274 0.000 1.164 25 A CA 1.830 53.802 52.037 -0.108 0.000 0.643 25 A CB -1.378 17.568 19.000 -0.090 0.000 0.806 25 A HN 1.093 nan 8.150 nan 0.000 0.451 26 G N -1.733 106.738 108.800 -0.549 0.000 2.470 26 G HA2 -0.061 3.900 3.960 0.002 0.000 0.220 26 G HA3 -0.061 3.900 3.960 0.002 0.000 0.220 26 G C 0.901 175.217 174.900 -0.973 0.000 1.121 26 G CA 1.159 45.663 45.100 -0.993 0.000 0.766 26 G HN 0.528 nan 8.290 nan 0.000 0.553 27 F N -1.033 118.924 119.950 0.013 0.000 2.746 27 F HA 0.417 4.945 4.527 0.002 0.000 0.320 27 F C 2.196 178.012 175.800 0.027 0.000 1.097 27 F CA -0.933 57.093 58.000 0.042 0.000 1.195 27 F CB 0.178 39.225 39.000 0.078 0.000 1.056 27 F HN -0.117 nan 8.300 nan 0.000 0.562 28 R N 0.256 120.812 120.500 0.093 0.000 2.080 28 R HA -0.119 4.223 4.340 0.002 0.000 0.236 28 R C 1.871 178.205 176.300 0.056 0.000 1.137 28 R CA 2.217 58.362 56.100 0.074 0.000 0.943 28 R CB -0.806 29.511 30.300 0.028 0.000 0.846 28 R HN 0.162 nan 8.270 nan 0.000 0.431 29 T N 1.946 116.518 114.554 0.030 0.000 2.701 29 T HA -0.165 4.186 4.350 0.002 0.000 0.263 29 T C 1.871 176.584 174.700 0.022 0.000 1.040 29 T CA 1.851 63.958 62.100 0.012 0.000 1.147 29 T CB -0.184 68.681 68.868 -0.004 0.000 0.865 29 T HN 0.391 nan 8.240 nan 0.000 0.426 30 M N 1.179 120.815 119.600 0.061 0.000 2.149 30 M HA -0.079 4.403 4.480 0.002 0.000 0.261 30 M C 1.718 178.078 176.300 0.100 0.000 1.064 30 M CA 1.740 57.091 55.300 0.085 0.000 1.102 30 M CB -0.623 32.029 32.600 0.087 0.000 1.369 30 M HN -0.021 nan 8.290 nan 0.000 0.408 31 N N 0.889 119.659 118.700 0.117 0.000 2.270 31 N HA -0.027 4.714 4.740 0.002 0.000 0.181 31 N C 1.796 177.360 175.510 0.091 0.000 1.016 31 N CA 1.520 54.644 53.050 0.122 0.000 0.870 31 N CB -0.366 38.207 38.487 0.143 0.000 0.979 31 N HN 0.440 nan 8.380 nan 0.000 0.431 32 S N 1.162 116.894 115.700 0.053 0.000 2.382 32 S HA -0.119 4.353 4.470 0.002 0.000 0.228 32 S C 1.845 176.442 174.600 -0.006 0.000 1.027 32 S CA 1.010 59.223 58.200 0.022 0.000 0.991 32 S CB -0.121 63.079 63.200 -0.000 0.000 0.823 32 S HN 0.445 nan 8.310 nan 0.000 0.469 33 Q N 0.223 119.991 119.800 -0.052 0.000 2.079 33 Q HA 0.011 4.353 4.340 0.002 0.000 0.200 33 Q C 2.158 178.164 176.000 0.010 0.000 0.974 33 Q CA 1.134 56.830 55.803 -0.179 0.000 0.840 33 Q CB -0.309 28.111 28.738 -0.531 0.000 0.898 33 Q HN 0.515 nan 8.270 nan 0.000 0.430 34 I N 0.865 121.531 120.570 0.160 0.000 2.179 34 I HA -0.263 3.908 4.170 0.002 0.000 0.242 34 I C 2.638 178.878 176.117 0.204 0.000 1.088 34 I CA 1.653 63.088 61.300 0.224 0.000 1.357 34 I CB -0.558 37.548 38.000 0.177 0.000 1.051 34 I HN 0.322 nan 8.210 nan 0.000 0.409 35 T N -0.924 113.746 114.554 0.193 0.000 2.915 35 T HA -0.021 4.330 4.350 0.002 0.000 0.269 35 T C 1.891 176.664 174.700 0.121 0.000 1.071 35 T CA 0.878 63.092 62.100 0.191 0.000 1.132 35 T CB -0.376 68.561 68.868 0.116 0.000 0.878 35 T HN 0.337 nan 8.240 nan 0.000 0.479 36 A N 1.314 124.181 122.820 0.078 0.000 2.014 36 A HA 0.547 4.868 4.320 0.002 0.000 0.218 36 A C 2.678 180.300 177.584 0.062 0.000 1.163 36 A CA 1.266 53.331 52.037 0.046 0.000 0.652 36 A CB -1.025 17.978 19.000 0.005 0.000 0.808 36 A HN 0.689 nan 8.150 nan 0.000 0.449 37 A N -0.971 121.906 122.820 0.095 0.000 1.935 37 A HA 0.428 4.749 4.320 0.002 0.000 0.214 37 A C 0.833 178.473 177.584 0.093 0.000 1.178 37 A CA 0.559 52.661 52.037 0.108 0.000 0.640 37 A CB -0.098 19.018 19.000 0.192 0.000 0.825 37 A HN 0.380 nan 8.150 nan 0.000 0.447 38 L N 1.066 122.365 121.223 0.127 0.000 2.376 38 L HA 0.327 4.668 4.340 0.002 0.000 0.275 38 L C 0.126 177.142 176.870 0.243 0.000 0.987 38 L CA -0.776 54.153 54.840 0.149 0.000 0.828 38 L CB 2.108 44.208 42.059 0.069 0.000 1.249 38 L HN 0.330 nan 8.230 nan 0.000 0.409 39 S N 1.037 116.830 115.700 0.156 0.000 2.589 39 S HA 0.506 4.977 4.470 0.002 0.000 0.265 39 S C 1.078 175.740 174.600 0.104 0.000 1.342 39 S CA 0.294 58.555 58.200 0.102 0.000 1.005 39 S CB 1.358 64.590 63.200 0.052 0.000 0.909 39 S HN 1.097 nan 8.310 nan 0.000 0.555 40 G N 0.124 108.903 108.800 -0.036 0.000 2.143 40 G HA2 -0.018 3.943 3.960 0.002 0.000 0.249 40 G HA3 -0.018 3.943 3.960 0.002 0.000 0.249 40 G C 0.336 174.952 174.900 -0.473 0.000 0.981 40 G CA -0.148 44.869 45.100 -0.139 0.000 0.665 40 G HN 1.383 nan 8.290 nan 0.000 0.528 41 G N -0.374 108.021 108.800 -0.674 0.000 2.389 41 G HA2 0.846 4.807 3.960 0.002 0.000 0.328 41 G HA3 0.846 4.807 3.960 0.002 0.000 0.328 41 G C 0.027 174.647 174.900 -0.467 0.000 1.133 41 G CA 0.611 44.984 45.100 -1.211 0.000 0.891 41 G HN 1.305 nan 8.290 nan 0.000 0.485 42 T N -1.512 112.831 114.554 -0.352 0.000 2.901 42 T HA 0.680 5.032 4.350 0.002 0.000 0.293 42 T C -0.528 174.172 174.700 0.001 0.000 1.084 42 T CA -0.754 61.283 62.100 -0.106 0.000 1.008 42 T CB 1.790 70.629 68.868 -0.047 0.000 1.170 42 T HN 0.338 nan 8.240 nan 0.000 0.509 43 I N 2.100 122.706 120.570 0.060 0.000 2.355 43 I HA 0.356 4.528 4.170 0.002 0.000 0.288 43 I C -1.278 174.924 176.117 0.142 0.000 0.999 43 I CA -0.963 60.400 61.300 0.105 0.000 1.163 43 I CB 1.128 39.178 38.000 0.084 0.000 1.316 43 I HN 0.662 nan 8.210 nan 0.000 0.454 44 Y N 7.286 127.619 120.300 0.054 0.000 2.331 44 Y HA 0.415 4.967 4.550 0.002 0.000 0.338 44 Y C -0.372 175.562 175.900 0.057 0.000 0.976 44 Y CA -0.886 57.245 58.100 0.051 0.000 1.137 44 Y CB 0.891 39.382 38.460 0.052 0.000 1.172 44 Y HN 0.471 nan 8.280 nan 0.000 0.478 45 N N 5.172 123.486 118.700 -0.643 0.000 2.439 45 N HA 0.118 4.859 4.740 0.002 0.000 0.249 45 N C -0.586 174.546 175.510 -0.631 0.000 1.003 45 N CA -0.277 52.520 53.050 -0.422 0.000 0.942 45 N CB 1.188 39.555 38.487 -0.200 0.000 1.115 45 N HN 0.625 nan 8.380 nan 0.000 0.505 46 T N 1.052 115.436 114.554 -0.284 0.000 2.905 46 T HA 0.029 4.380 4.350 0.002 0.000 0.299 46 T C 0.710 175.426 174.700 0.026 0.000 1.024 46 T CA 0.034 62.086 62.100 -0.081 0.000 1.151 46 T CB 0.444 69.309 68.868 -0.006 0.000 0.987 46 T HN 0.093 nan 8.240 nan 0.000 0.535 47 V N 6.658 126.619 119.914 0.078 0.000 2.385 47 V HA 0.539 4.661 4.120 0.002 0.000 0.269 47 V C -0.385 175.865 176.094 0.260 0.000 1.043 47 V CA -0.364 62.016 62.300 0.133 0.000 0.906 47 V CB -0.541 31.341 31.823 0.099 0.000 0.995 47 V HN 0.884 nan 8.190 nan 0.000 0.467 48 Y N 1.560 121.860 120.300 -0.000 0.000 2.779 48 Y HA 0.419 4.970 4.550 0.003 0.000 0.340 48 Y C 0.832 176.730 175.900 -0.004 0.000 1.252 48 Y CA -0.665 57.435 58.100 0.001 0.000 1.072 48 Y CB 0.886 39.348 38.460 0.003 0.000 1.343 48 Y HN 0.358 nan 8.280 nan 0.000 0.450 49 T N -1.254 113.144 114.554 -0.259 0.000 2.985 49 T HA 0.306 4.657 4.350 0.002 0.000 0.266 49 T C 1.320 175.688 174.700 -0.553 0.000 1.076 49 T CA 0.929 62.839 62.100 -0.317 0.000 1.135 49 T CB -0.913 67.850 68.868 -0.176 0.000 0.890 49 T HN 2.017 nan 8.240 nan 0.000 0.480 50 A N 2.183 124.318 122.820 -1.143 0.000 2.640 50 A HA -0.136 4.186 4.320 0.002 0.000 0.300 50 A C 0.181 177.581 177.584 -0.306 0.000 1.499 50 A CA 0.857 52.387 52.037 -0.845 0.000 0.759 50 A CB -2.607 15.999 19.000 -0.657 0.000 1.048 50 A HN 0.983 nan 8.150 nan 0.000 0.450 51 D N -1.711 118.548 120.400 -0.235 0.000 2.387 51 D HA 0.512 5.153 4.640 0.002 0.000 0.251 51 D C 0.803 177.044 176.300 -0.100 0.000 1.141 51 D CA -0.304 53.598 54.000 -0.162 0.000 0.987 51 D CB 0.071 40.730 40.800 -0.235 0.000 1.116 51 D HN 0.817 nan 8.370 nan 0.000 0.491 52 F N -0.319 119.608 119.950 -0.039 0.000 2.451 52 F HA -0.025 4.503 4.527 0.002 0.000 0.299 52 F C 1.990 177.780 175.800 -0.015 0.000 1.101 52 F CA 0.542 58.527 58.000 -0.025 0.000 1.436 52 F CB -1.197 37.788 39.000 -0.024 0.000 1.074 52 F HN 0.306 nan 8.300 nan 0.000 0.553 53 S N -0.386 115.098 115.700 -0.361 0.000 2.419 53 S HA -0.252 4.219 4.470 0.002 0.000 0.233 53 S C 1.205 175.795 174.600 -0.018 0.000 1.016 53 S CA 1.040 59.126 58.200 -0.190 0.000 0.974 53 S CB -0.508 62.532 63.200 -0.267 0.000 0.786 53 S HN 0.602 nan 8.310 nan 0.000 0.492 54 Q N -0.219 119.586 119.800 0.008 0.000 2.424 54 Q HA -0.123 4.218 4.340 0.002 0.000 0.234 54 Q C -1.209 174.827 176.000 0.060 0.000 0.748 54 Q CA 0.807 56.646 55.803 0.060 0.000 1.286 54 Q CB -2.709 26.081 28.738 0.086 0.000 1.494 54 Q HN 0.699 nan 8.270 nan 0.000 0.683 55 N N 1.134 119.849 118.700 0.025 0.000 2.482 55 N HA 0.140 4.882 4.740 0.002 0.000 0.242 55 N C 0.632 176.187 175.510 0.073 0.000 1.100 55 N CA 0.591 53.660 53.050 0.031 0.000 0.946 55 N CB 0.800 39.282 38.487 -0.007 0.000 1.227 55 N HN 0.313 nan 8.380 nan 0.000 0.508 56 S N -0.178 115.574 115.700 0.086 0.000 2.575 56 S HA 0.198 4.669 4.470 0.002 0.000 0.237 56 S C 1.605 176.217 174.600 0.019 0.000 0.975 56 S CA -0.288 57.983 58.200 0.119 0.000 0.960 56 S CB 0.366 63.612 63.200 0.077 0.000 0.822 56 S HN 0.430 nan 8.310 nan 0.000 0.472 57 A N 2.139 124.974 122.820 0.024 0.000 1.917 57 A HA 0.067 4.389 4.320 0.002 0.000 0.219 57 A C 2.462 180.040 177.584 -0.010 0.000 1.182 57 A CA 1.835 53.870 52.037 -0.004 0.000 0.633 57 A CB -1.417 17.586 19.000 0.006 0.000 0.819 57 A HN 0.973 nan 8.150 nan 0.000 0.448 58 A N -0.759 122.083 122.820 0.037 0.000 1.969 58 A HA 0.164 4.486 4.320 0.002 0.000 0.218 58 A C 2.358 179.934 177.584 -0.013 0.000 1.169 58 A CA 1.847 53.913 52.037 0.049 0.000 0.635 58 A CB -1.225 17.844 19.000 0.115 0.000 0.810 58 A HN 0.716 nan 8.150 nan 0.000 0.445 59 G N -1.001 107.695 108.800 -0.174 0.000 2.414 59 G HA2 -0.133 3.829 3.960 0.002 0.000 0.215 59 G HA3 -0.133 3.829 3.960 0.002 0.000 0.215 59 G C 1.582 176.307 174.900 -0.293 0.000 1.188 59 G CA 1.570 46.350 45.100 -0.534 0.000 0.783 59 G HN 0.397 nan 8.290 nan 0.000 0.537 60 T N 1.806 116.227 114.554 -0.222 0.000 2.665 60 T HA -0.096 4.256 4.350 0.002 0.000 0.268 60 T C 2.790 177.431 174.700 -0.098 0.000 1.035 60 T CA 1.782 63.794 62.100 -0.147 0.000 1.151 60 T CB -0.437 68.365 68.868 -0.111 0.000 0.862 60 T HN 0.377 nan 8.240 nan 0.000 0.438 61 A N 1.208 123.988 122.820 -0.068 0.000 1.933 61 A HA -0.148 4.173 4.320 0.002 0.000 0.218 61 A C 2.114 179.680 177.584 -0.030 0.000 1.175 61 A CA 2.088 54.102 52.037 -0.039 0.000 0.628 61 A CB -0.736 18.254 19.000 -0.017 0.000 0.814 61 A HN 0.505 nan 8.150 nan 0.000 0.444 62 D N -0.536 119.854 120.400 -0.017 0.000 2.183 62 D HA -0.036 4.605 4.640 0.002 0.000 0.203 62 D C 1.714 178.030 176.300 0.028 0.000 0.969 62 D CA 0.815 54.835 54.000 0.034 0.000 0.842 62 D CB -0.186 40.673 40.800 0.099 0.000 0.957 62 D HN 0.480 nan 8.370 nan 0.000 0.484 63 I N 0.245 120.803 120.570 -0.021 0.000 2.127 63 I HA -0.272 3.900 4.170 0.002 0.000 0.241 63 I C 2.257 178.301 176.117 -0.122 0.000 1.075 63 I CA 0.968 62.234 61.300 -0.056 0.000 1.334 63 I CB -0.229 37.711 38.000 -0.100 0.000 1.040 63 I HN 0.099 nan 8.210 nan 0.000 0.405 64 I N 0.005 120.512 120.570 -0.104 0.000 2.315 64 I HA -0.272 3.899 4.170 0.002 0.000 0.248 64 I C 2.769 178.824 176.117 -0.104 0.000 1.117 64 I CA 1.065 62.303 61.300 -0.104 0.000 1.404 64 I CB -0.418 37.544 38.000 -0.064 0.000 1.071 64 I HN 0.190 nan 8.210 nan 0.000 0.419 65 R N 1.030 121.481 120.500 -0.082 0.000 2.083 65 R HA -0.258 4.084 4.340 0.002 0.000 0.237 65 R C 2.482 178.701 176.300 -0.135 0.000 1.137 65 R CA 1.863 57.916 56.100 -0.078 0.000 0.951 65 R CB -0.173 30.100 30.300 -0.045 0.000 0.851 65 R HN 0.086 nan 8.270 nan 0.000 0.434 66 R N 0.805 121.176 120.500 -0.214 0.000 2.081 66 R HA -0.035 4.306 4.340 0.002 0.000 0.235 66 R C 2.080 178.211 176.300 -0.282 0.000 1.131 66 R CA 1.603 57.496 56.100 -0.345 0.000 0.960 66 R CB -0.576 29.354 30.300 -0.617 0.000 0.856 66 R HN 0.342 nan 8.270 nan 0.000 0.436 67 I N 0.730 121.067 120.570 -0.388 0.000 2.127 67 I HA -0.330 3.841 4.170 0.002 0.000 0.241 67 I C 1.605 177.648 176.117 -0.124 0.000 1.075 67 I CA 1.561 62.527 61.300 -0.558 0.000 1.334 67 I CB -0.418 37.270 38.000 -0.520 0.000 1.040 67 I HN 0.244 nan 8.210 nan 0.000 0.405 68 N N 0.468 119.117 118.700 -0.084 0.000 2.188 68 N HA -0.134 4.607 4.740 0.002 0.000 0.184 68 N C 2.061 177.576 175.510 0.007 0.000 1.018 68 N CA 1.732 54.776 53.050 -0.010 0.000 0.858 68 N CB -0.426 38.052 38.487 -0.016 0.000 0.989 68 N HN 0.410 nan 8.380 nan 0.000 0.426 69 S N -0.168 115.519 115.700 -0.022 0.000 2.368 69 S HA -0.047 4.425 4.470 0.002 0.000 0.225 69 S C 2.174 176.786 174.600 0.019 0.000 1.030 69 S CA 1.282 59.474 58.200 -0.015 0.000 0.999 69 S CB -0.961 62.209 63.200 -0.050 0.000 0.844 69 S HN 0.313 nan 8.310 nan 0.000 0.459 70 G N 1.901 110.741 108.800 0.066 0.000 2.418 70 G HA2 -0.038 3.924 3.960 0.002 0.000 0.217 70 G HA3 -0.038 3.924 3.960 0.002 0.000 0.217 70 G C 1.479 176.442 174.900 0.105 0.000 1.158 70 G CA 0.896 46.070 45.100 0.124 0.000 0.771 70 G HN 0.506 nan 8.290 nan 0.000 0.545 71 L N 0.709 122.019 121.223 0.144 0.000 2.131 71 L HA -0.020 4.321 4.340 0.002 0.000 0.210 71 L C 3.366 180.266 176.870 0.050 0.000 1.092 71 L CA 0.830 55.729 54.840 0.099 0.000 0.759 71 L CB -0.288 41.845 42.059 0.122 0.000 0.903 71 L HN 0.305 nan 8.230 nan 0.000 0.435 72 A N -0.097 122.747 122.820 0.040 0.000 1.933 72 A HA -0.147 4.175 4.320 0.002 0.000 0.218 72 A C 2.445 180.038 177.584 0.014 0.000 1.175 72 A CA 1.786 53.837 52.037 0.022 0.000 0.628 72 A CB -0.523 18.486 19.000 0.015 0.000 0.814 72 A HN 0.408 nan 8.150 nan 0.000 0.444 73 A N -1.385 121.443 122.820 0.013 0.000 1.984 73 A HA 0.158 4.479 4.320 0.002 0.000 0.214 73 A C 0.895 178.478 177.584 -0.002 0.000 1.173 73 A CA 1.146 53.185 52.037 0.004 0.000 0.673 73 A CB -0.050 18.950 19.000 0.000 0.000 0.830 73 A HN 0.479 nan 8.150 nan 0.000 0.453 74 N N -1.315 117.385 118.700 -0.001 0.000 2.664 74 N HA 0.288 5.030 4.740 0.002 0.000 0.268 74 N C -2.948 172.557 175.510 -0.009 0.000 1.222 74 N CA -1.584 51.458 53.050 -0.013 0.000 0.805 74 N CB 1.438 39.906 38.487 -0.032 0.000 1.399 74 N HN -0.220 nan 8.380 nan 0.000 0.547 75 P HA 0.042 nan 4.420 nan 0.000 0.228 75 P C 0.152 177.448 177.300 -0.006 0.000 1.151 75 P CA 0.878 63.983 63.100 0.007 0.000 0.770 75 P CB 0.285 31.989 31.700 0.008 0.000 0.786 76 N N -1.222 117.462 118.700 -0.025 0.000 2.230 76 N HA 0.045 4.786 4.740 0.002 0.000 0.202 76 N C 0.170 175.634 175.510 -0.077 0.000 1.119 76 N CA -0.080 52.946 53.050 -0.040 0.000 0.851 76 N CB 0.510 38.978 38.487 -0.032 0.000 0.990 76 N HN 0.059 nan 8.380 nan 0.000 0.497 77 V N 1.334 121.180 119.914 -0.113 0.000 2.872 77 V HA 0.013 4.135 4.120 0.002 0.000 0.307 77 V C 0.060 175.951 176.094 -0.338 0.000 1.072 77 V CA -0.043 62.121 62.300 -0.228 0.000 1.148 77 V CB 0.536 32.183 31.823 -0.293 0.000 0.954 77 V HN 0.232 nan 8.190 nan 0.000 0.490 78 c N 5.707 124.096 118.600 -0.353 0.000 2.454 78 c HA 0.726 5.297 4.570 0.002 0.000 0.336 78 c C -0.812 172.999 174.090 -0.465 0.000 1.189 78 c CA -0.828 55.316 56.329 -0.308 0.000 1.877 78 c CB 0.962 43.399 42.510 -0.122 0.000 2.348 78 c HN 0.825 nan 8.230 nan 0.000 0.508 79 Y N 1.465 121.794 120.300 0.049 0.000 2.499 79 Y HA 0.686 5.238 4.550 0.002 0.000 0.347 79 Y C 0.054 175.981 175.900 0.046 0.000 0.987 79 Y CA -1.145 56.995 58.100 0.067 0.000 1.044 79 Y CB 0.877 39.370 38.460 0.056 0.000 1.245 79 Y HN 0.314 nan 8.280 nan 0.000 0.461 80 I N 4.322 125.033 120.570 0.235 0.000 2.406 80 I HA 0.342 4.513 4.170 0.002 0.000 0.290 80 I C -0.686 175.520 176.117 0.150 0.000 0.999 80 I CA -0.875 60.522 61.300 0.162 0.000 1.124 80 I CB 1.386 39.447 38.000 0.101 0.000 1.289 80 I HN 0.485 nan 8.210 nan 0.000 0.441 81 L N 6.310 127.606 121.223 0.121 0.000 2.275 81 L HA 0.471 4.812 4.340 0.002 0.000 0.288 81 L C -0.114 176.750 176.870 -0.011 0.000 1.046 81 L CA -0.530 54.327 54.840 0.029 0.000 0.805 81 L CB 0.987 43.033 42.059 -0.021 0.000 1.193 81 L HN 0.526 nan 8.230 nan 0.000 0.426 82 Q N 2.139 121.845 119.800 -0.156 0.000 2.353 82 Q HA 0.732 5.073 4.340 0.002 0.000 0.268 82 Q C -0.336 175.478 176.000 -0.310 0.000 1.045 82 Q CA -0.680 54.884 55.803 -0.398 0.000 0.811 82 Q CB 2.915 30.997 28.738 -1.095 0.000 1.305 82 Q HN 0.786 nan 8.270 nan 0.000 0.447 83 G N 1.286 110.081 108.800 -0.009 0.000 2.731 83 G HA2 0.439 4.400 3.960 0.002 0.000 0.298 83 G HA3 0.439 4.400 3.960 0.002 0.000 0.298 83 G C -2.315 172.883 174.900 0.497 0.000 1.424 83 G CA -0.331 44.909 45.100 0.233 0.000 1.029 83 G HN 0.422 nan 8.290 nan 0.000 0.518 84 Y N 2.826 123.325 120.300 0.331 0.000 2.341 84 Y HA 0.610 5.161 4.550 0.002 0.000 0.338 84 Y C 0.777 176.719 175.900 0.070 0.000 0.965 84 Y CA -0.028 58.122 58.100 0.083 0.000 1.108 84 Y CB 1.605 40.014 38.460 -0.085 0.000 1.180 84 Y HN 1.163 nan 8.280 nan 0.000 0.458 85 S N 2.920 118.448 115.700 -0.287 0.000 4.114 85 S HA -0.436 4.036 4.470 0.002 0.000 0.618 85 S C 1.665 176.213 174.600 -0.087 0.000 1.937 85 S CA 2.063 60.106 58.200 -0.262 0.000 4.228 85 S CB -1.526 61.310 63.200 -0.605 0.000 0.216 85 S HN 1.009 nan 8.310 nan 0.000 0.528 86 Q N 0.853 120.622 119.800 -0.051 0.000 2.152 86 Q HA -0.110 4.232 4.340 0.002 0.000 0.206 86 Q C 2.131 178.176 176.000 0.076 0.000 0.985 86 Q CA 2.294 58.128 55.803 0.052 0.000 0.863 86 Q CB -1.096 27.718 28.738 0.126 0.000 0.904 86 Q HN 0.790 nan 8.270 nan 0.000 0.422 87 G N -0.189 108.673 108.800 0.103 0.000 2.422 87 G HA2 -0.187 3.775 3.960 0.002 0.000 0.218 87 G HA3 -0.187 3.775 3.960 0.002 0.000 0.218 87 G C 1.387 176.305 174.900 0.030 0.000 1.140 87 G CA 0.716 45.868 45.100 0.086 0.000 0.775 87 G HN 0.496 nan 8.290 nan 0.000 0.545 88 A N 1.279 124.123 122.820 0.040 0.000 1.873 88 A HA 0.295 4.616 4.320 0.002 0.000 0.215 88 A C 2.827 180.383 177.584 -0.047 0.000 1.186 88 A CA 2.147 54.185 52.037 0.002 0.000 0.616 88 A CB -0.824 18.179 19.000 0.005 0.000 0.823 88 A HN 0.719 nan 8.150 nan 0.000 0.442 89 A N -0.032 122.763 122.820 -0.042 0.000 1.908 89 A HA 0.120 4.442 4.320 0.002 0.000 0.218 89 A C 2.514 180.050 177.584 -0.081 0.000 1.181 89 A CA 2.232 54.233 52.037 -0.060 0.000 0.627 89 A CB -1.088 17.891 19.000 -0.036 0.000 0.818 89 A HN 1.114 nan 8.150 nan 0.000 0.445 90 A N -1.089 121.677 122.820 -0.090 0.000 1.940 90 A HA -0.099 4.222 4.320 0.002 0.000 0.219 90 A C 2.294 179.784 177.584 -0.156 0.000 1.176 90 A CA 2.352 54.301 52.037 -0.147 0.000 0.631 90 A CB -1.196 17.643 19.000 -0.267 0.000 0.814 90 A HN 0.451 nan 8.150 nan 0.000 0.446 91 T N -0.485 113.983 114.554 -0.143 0.000 2.737 91 T HA -0.091 4.260 4.350 0.002 0.000 0.265 91 T C 1.894 176.466 174.700 -0.214 0.000 1.038 91 T CA 1.425 63.425 62.100 -0.167 0.000 1.144 91 T CB -0.439 68.350 68.868 -0.133 0.000 0.866 91 T HN 0.152 nan 8.240 nan 0.000 0.434 92 V N 1.514 121.320 119.914 -0.181 0.000 2.282 92 V HA -0.173 3.949 4.120 0.002 0.000 0.249 92 V C 2.669 178.645 176.094 -0.197 0.000 1.057 92 V CA 1.505 63.685 62.300 -0.199 0.000 1.032 92 V CB -0.735 31.002 31.823 -0.144 0.000 0.645 92 V HN 0.323 nan 8.190 nan 0.000 0.447 93 V N 0.129 119.954 119.914 -0.148 0.000 2.515 93 V HA -0.213 3.909 4.120 0.002 0.000 0.250 93 V C 2.662 178.677 176.094 -0.132 0.000 1.058 93 V CA 1.703 63.933 62.300 -0.117 0.000 1.064 93 V CB -1.129 30.646 31.823 -0.081 0.000 0.675 93 V HN 0.562 nan 8.190 nan 0.000 0.461 94 A N 0.295 123.015 122.820 -0.166 0.000 1.908 94 A HA -0.174 4.147 4.320 0.002 0.000 0.218 94 A C 2.198 179.648 177.584 -0.223 0.000 1.181 94 A CA 1.873 53.808 52.037 -0.170 0.000 0.627 94 A CB -0.532 18.357 19.000 -0.185 0.000 0.818 94 A HN 0.521 nan 8.150 nan 0.000 0.445 95 L N -1.039 119.940 121.223 -0.407 0.000 2.046 95 L HA -0.271 4.070 4.340 0.002 0.000 0.208 95 L C 2.842 179.577 176.870 -0.224 0.000 1.077 95 L CA 1.723 56.149 54.840 -0.691 0.000 0.747 95 L CB -0.882 40.446 42.059 -1.218 0.000 0.896 95 L HN 0.486 nan 8.230 nan 0.000 0.432 96 Q N -0.216 119.495 119.800 -0.149 0.000 2.124 96 Q HA -0.243 4.099 4.340 0.002 0.000 0.202 96 Q C 2.261 178.274 176.000 0.022 0.000 0.977 96 Q CA 1.495 57.282 55.803 -0.025 0.000 0.850 96 Q CB -0.108 28.605 28.738 -0.042 0.000 0.901 96 Q HN 0.591 nan 8.270 nan 0.000 0.429 97 Q N -0.004 119.794 119.800 -0.003 0.000 2.187 97 Q HA -0.015 4.326 4.340 0.002 0.000 0.199 97 Q C 2.073 178.113 176.000 0.066 0.000 0.957 97 Q CA 0.622 56.437 55.803 0.019 0.000 0.857 97 Q CB 0.159 28.893 28.738 -0.008 0.000 0.929 97 Q HN 0.375 nan 8.270 nan 0.000 0.453 98 L N -0.157 121.133 121.223 0.111 0.000 2.141 98 L HA -0.034 4.308 4.340 0.002 0.000 0.209 98 L C 1.176 178.202 176.870 0.260 0.000 1.094 98 L CA 0.676 55.643 54.840 0.212 0.000 0.763 98 L CB -0.672 41.591 42.059 0.340 0.000 0.908 98 L HN 0.346 nan 8.230 nan 0.000 0.437 99 G N -0.072 108.906 108.800 0.297 0.000 2.741 99 G HA2 -0.288 3.674 3.960 0.002 0.000 0.222 99 G HA3 -0.288 3.674 3.960 0.002 0.000 0.222 99 G C 0.324 175.318 174.900 0.157 0.000 1.364 99 G CA -0.087 45.133 45.100 0.199 0.000 0.866 99 G HN 0.235 nan 8.290 nan 0.000 0.555 100 T N -2.755 111.641 114.554 -0.265 0.000 3.182 100 T HA 0.663 5.014 4.350 0.002 0.000 0.277 100 T C 0.515 174.376 174.700 -1.397 0.000 1.013 100 T CA 1.099 62.583 62.100 -1.027 0.000 0.900 100 T CB -0.253 68.219 68.868 -0.660 0.000 1.098 100 T HN 2.208 nan 8.240 nan 0.000 0.543 101 S N -0.767 114.517 115.700 -0.693 0.000 2.570 101 S HA 0.860 5.331 4.470 0.002 0.000 0.270 101 S C 0.004 174.558 174.600 -0.078 0.000 1.149 101 S CA -0.291 57.677 58.200 -0.386 0.000 0.837 101 S CB 1.556 64.609 63.200 -0.245 0.000 1.124 101 S HN 1.564 nan 8.310 nan 0.000 0.465 102 G N 0.388 109.202 108.800 0.023 0.000 2.525 102 G HA2 0.440 4.402 3.960 0.002 0.000 0.685 102 G HA3 0.440 4.402 3.960 0.002 0.000 0.685 102 G C 0.642 175.618 174.900 0.128 0.000 1.290 102 G CA -0.122 45.020 45.100 0.069 0.000 0.915 102 G HN 1.840 nan 8.290 nan 0.000 0.548 103 A N -0.425 122.455 122.820 0.100 0.000 1.877 103 A HA 0.309 4.631 4.320 0.002 0.000 0.216 103 A C 2.969 180.635 177.584 0.136 0.000 1.186 103 A CA 3.703 55.800 52.037 0.101 0.000 0.620 103 A CB -1.034 18.013 19.000 0.077 0.000 0.822 103 A HN 2.474 nan 8.150 nan 0.000 0.443 104 A N -1.132 121.782 122.820 0.157 0.000 1.877 104 A HA -0.035 4.287 4.320 0.002 0.000 0.216 104 A C 2.069 179.795 177.584 0.237 0.000 1.186 104 A CA 1.611 53.760 52.037 0.186 0.000 0.620 104 A CB -0.807 18.290 19.000 0.161 0.000 0.822 104 A HN 0.707 nan 8.150 nan 0.000 0.443 105 F N 1.709 121.716 119.950 0.095 0.000 2.091 105 F HA -0.263 4.266 4.527 0.002 0.000 0.299 105 F C 1.999 177.749 175.800 -0.084 0.000 1.103 105 F CA 2.273 60.244 58.000 -0.049 0.000 1.228 105 F CB -0.290 38.587 39.000 -0.205 0.000 0.984 105 F HN 0.222 nan 8.300 nan 0.000 0.477 106 N N 0.650 119.369 118.700 0.032 0.000 2.166 106 N HA -0.129 4.612 4.740 0.002 0.000 0.186 106 N C 1.902 177.362 175.510 -0.083 0.000 1.019 106 N CA 1.412 54.424 53.050 -0.064 0.000 0.856 106 N CB -0.774 37.743 38.487 0.051 0.000 0.993 106 N HN 0.452 nan 8.380 nan 0.000 0.426 107 A N 0.437 123.274 122.820 0.028 0.000 2.016 107 A HA 0.057 4.379 4.320 0.002 0.000 0.217 107 A C 0.865 178.533 177.584 0.141 0.000 1.162 107 A CA 0.258 52.350 52.037 0.091 0.000 0.662 107 A CB -0.044 19.094 19.000 0.230 0.000 0.812 107 A HN 0.044 nan 8.150 nan 0.000 0.450 108 V N 2.168 122.162 119.914 0.132 0.000 2.387 108 V HA 0.069 4.191 4.120 0.002 0.000 0.260 108 V C 0.755 176.848 176.094 -0.002 0.000 1.054 108 V CA -0.140 62.265 62.300 0.174 0.000 0.967 108 V CB 0.703 32.719 31.823 0.321 0.000 1.036 108 V HN 0.338 nan 8.190 nan 0.000 0.481 109 K N 3.331 123.730 120.400 -0.001 0.000 2.305 109 K HA 0.237 4.559 4.320 0.002 0.000 0.199 109 K C 0.840 177.388 176.600 -0.087 0.000 1.047 109 K CA 0.603 56.831 56.287 -0.097 0.000 0.976 109 K CB 0.548 32.967 32.500 -0.136 0.000 0.765 109 K HN 0.761 nan 8.250 nan 0.000 0.474 110 G N -0.193 108.627 108.800 0.033 0.000 2.703 110 G HA2 0.458 4.419 3.960 0.002 0.000 0.294 110 G HA3 0.458 4.419 3.960 0.002 0.000 0.294 110 G C -1.687 173.431 174.900 0.363 0.000 1.451 110 G CA -0.546 44.655 45.100 0.168 0.000 0.869 110 G HN -0.146 nan 8.290 nan 0.000 0.516 111 V N 0.997 121.212 119.914 0.502 0.000 2.531 111 V HA 0.656 4.777 4.120 0.002 0.000 0.301 111 V C -1.329 174.926 176.094 0.268 0.000 1.034 111 V CA -0.661 61.821 62.300 0.302 0.000 0.865 111 V CB 1.572 33.485 31.823 0.151 0.000 0.995 111 V HN 0.719 nan 8.190 nan 0.000 0.424 112 F N 6.332 126.298 119.950 0.026 0.000 2.499 112 F HA 0.762 5.291 4.527 0.002 0.000 0.333 112 F C -0.966 174.813 175.800 -0.035 0.000 1.138 112 F CA -0.522 57.415 58.000 -0.105 0.000 0.945 112 F CB 1.102 40.082 39.000 -0.034 0.000 1.181 112 F HN 0.315 nan 8.300 nan 0.000 0.435 113 L N 7.481 128.382 121.223 -0.537 0.000 2.346 113 L HA 0.685 5.027 4.340 0.002 0.000 0.274 113 L C -0.704 175.890 176.870 -0.461 0.000 1.007 113 L CA -1.128 53.530 54.840 -0.303 0.000 0.818 113 L CB 2.116 44.065 42.059 -0.182 0.000 1.284 113 L HN 0.566 nan 8.230 nan 0.000 0.424 114 I N -1.331 119.086 120.570 -0.254 0.000 2.582 114 I HA 0.748 4.919 4.170 0.002 0.000 0.292 114 I C 0.679 176.571 176.117 -0.375 0.000 1.066 114 I CA -0.860 60.127 61.300 -0.520 0.000 1.053 114 I CB 2.001 39.508 38.000 -0.822 0.000 1.241 114 I HN 0.707 nan 8.210 nan 0.000 0.421 115 G N 3.425 111.985 108.800 -0.400 0.000 2.338 115 G HA2 -0.309 3.653 3.960 0.002 0.000 0.296 115 G HA3 -0.309 3.653 3.960 0.002 0.000 0.296 115 G C -0.266 174.711 174.900 0.127 0.000 1.040 115 G CA 0.328 45.486 45.100 0.097 0.000 1.004 115 G HN 0.964 nan 8.290 nan 0.000 0.509 116 N N 0.399 119.130 118.700 0.051 0.000 2.420 116 N HA 0.386 5.127 4.740 0.002 0.000 0.262 116 N C -0.552 174.975 175.510 0.027 0.000 1.144 116 N CA -2.317 50.754 53.050 0.034 0.000 0.952 116 N CB 1.192 39.703 38.487 0.040 0.000 1.081 116 N HN 0.060 nan 8.380 nan 0.000 0.480 117 P HA -0.044 nan 4.420 nan 0.000 0.222 117 P C -0.266 176.992 177.300 -0.071 0.000 1.147 117 P CA 1.087 64.155 63.100 -0.054 0.000 0.790 117 P CB 0.314 31.977 31.700 -0.063 0.000 0.780 118 D N -2.766 117.597 120.400 -0.062 0.000 2.358 118 D HA 0.005 4.647 4.640 0.002 0.000 0.224 118 D C 0.294 176.571 176.300 -0.039 0.000 1.123 118 D CA -0.029 53.916 54.000 -0.092 0.000 0.833 118 D CB -1.171 39.560 40.800 -0.114 0.000 0.946 118 D HN 0.301 nan 8.370 nan 0.000 0.505 119 H N 1.644 120.662 119.070 -0.087 0.000 3.034 119 H HA 0.013 4.570 4.556 0.002 0.000 0.324 119 H C 0.197 175.487 175.328 -0.063 0.000 1.015 119 H CA 0.515 56.524 56.048 -0.065 0.000 1.429 119 H CB 0.530 30.264 29.762 -0.048 0.000 1.429 119 H HN -0.205 nan 8.280 nan 0.000 0.585 120 K N 4.098 124.338 120.400 -0.268 0.000 2.358 120 K HA 0.229 4.551 4.320 0.002 0.000 0.260 120 K C -0.639 175.880 176.600 -0.135 0.000 0.956 120 K CA -0.781 55.425 56.287 -0.135 0.000 0.834 120 K CB 1.359 33.789 32.500 -0.118 0.000 1.102 120 K HN 0.598 nan 8.250 nan 0.000 0.431 121 S N 2.765 118.456 115.700 -0.013 0.000 2.575 121 S HA 0.229 4.700 4.470 0.002 0.000 0.295 121 S C 1.081 175.675 174.600 -0.010 0.000 1.267 121 S CA 1.691 59.903 58.200 0.019 0.000 1.074 121 S CB -0.172 63.046 63.200 0.029 0.000 0.829 121 S HN 0.980 nan 8.310 nan 0.000 0.497 122 G N 3.581 112.382 108.800 0.002 0.000 2.213 122 G HA2 -0.201 3.761 3.960 0.002 0.000 0.236 122 G HA3 -0.201 3.761 3.960 0.002 0.000 0.236 122 G C 0.104 174.996 174.900 -0.013 0.000 0.991 122 G CA 0.058 45.160 45.100 0.004 0.000 0.629 122 G HN 0.732 nan 8.290 nan 0.000 0.517 123 L N 1.964 123.156 121.223 -0.052 0.000 2.453 123 L HA 0.293 4.634 4.340 0.002 0.000 0.272 123 L C 2.175 179.029 176.870 -0.027 0.000 1.182 123 L CA 0.619 55.431 54.840 -0.047 0.000 0.858 123 L CB 0.849 42.855 42.059 -0.089 0.000 1.120 123 L HN 0.379 nan 8.230 nan 0.000 0.474 124 T N -3.335 111.220 114.554 0.002 0.000 3.160 124 T HA -0.072 4.279 4.350 0.002 0.000 0.257 124 T C 1.465 176.178 174.700 0.021 0.000 1.147 124 T CA 0.410 62.521 62.100 0.019 0.000 1.064 124 T CB -0.560 68.326 68.868 0.030 0.000 0.949 124 T HN 0.871 nan 8.240 nan 0.000 0.526 125 C N 0.440 119.743 119.300 0.006 0.000 2.472 125 C HA 0.223 4.684 4.460 0.002 0.000 0.278 125 C C 0.664 175.635 174.990 -0.032 0.000 1.447 125 C CA -1.463 57.552 59.018 -0.004 0.000 1.773 125 C CB -1.708 26.028 27.740 -0.007 0.000 1.793 125 C HN 0.302 nan 8.230 nan 0.000 0.544 126 N N 1.969 120.651 118.700 -0.029 0.000 2.430 126 N HA 0.489 5.230 4.740 0.002 0.000 0.265 126 N C -0.214 175.337 175.510 0.069 0.000 1.100 126 N CA 0.278 53.333 53.050 0.008 0.000 0.961 126 N CB 1.546 40.032 38.487 -0.002 0.000 1.075 126 N HN 0.617 nan 8.380 nan 0.000 0.478 127 V N -1.195 118.768 119.914 0.081 0.000 3.102 127 V HA 0.696 4.817 4.120 0.002 0.000 0.312 127 V C -0.223 175.942 176.094 0.119 0.000 1.135 127 V CA -1.158 61.196 62.300 0.091 0.000 1.022 127 V CB 1.971 33.834 31.823 0.066 0.000 1.056 127 V HN 0.546 nan 8.190 nan 0.000 0.436 128 D N 0.632 121.104 120.400 0.120 0.000 2.511 128 D HA 0.374 5.015 4.640 0.002 0.000 0.276 128 D C 1.016 177.392 176.300 0.127 0.000 1.220 128 D CA -0.001 54.079 54.000 0.134 0.000 1.077 128 D CB 0.738 41.623 40.800 0.141 0.000 1.126 128 D HN 0.407 nan 8.370 nan 0.000 0.583 129 S N -1.115 114.659 115.700 0.124 0.000 2.507 129 S HA -0.058 4.413 4.470 0.002 0.000 0.235 129 S C 0.853 175.511 174.600 0.096 0.000 0.988 129 S CA 0.305 58.576 58.200 0.118 0.000 0.944 129 S CB -0.467 62.773 63.200 0.068 0.000 0.762 129 S HN 0.417 nan 8.310 nan 0.000 0.526 130 N N 0.378 119.125 118.700 0.078 0.000 2.230 130 N HA 0.176 4.917 4.740 0.002 0.000 0.202 130 N C 1.157 176.709 175.510 0.071 0.000 1.119 130 N CA 0.678 53.766 53.050 0.063 0.000 0.851 130 N CB 0.839 39.349 38.487 0.038 0.000 0.990 130 N HN 0.461 nan 8.380 nan 0.000 0.497 131 G N 0.072 108.924 108.800 0.085 0.000 2.159 131 G HA2 -0.233 3.728 3.960 0.002 0.000 0.256 131 G HA3 -0.233 3.728 3.960 0.002 0.000 0.256 131 G C 0.545 175.487 174.900 0.071 0.000 0.977 131 G CA 0.262 45.412 45.100 0.082 0.000 0.652 131 G HN 0.594 nan 8.290 nan 0.000 0.531 132 G N -1.080 107.761 108.800 0.068 0.000 2.531 132 G HA2 0.600 4.562 3.960 0.002 0.000 0.281 132 G HA3 0.600 4.562 3.960 0.002 0.000 0.281 132 G C 1.012 175.959 174.900 0.077 0.000 1.382 132 G CA 1.010 46.147 45.100 0.062 0.000 1.045 132 G HN 1.132 nan 8.290 nan 0.000 0.533 133 T N -3.265 111.335 114.554 0.076 0.000 3.129 133 T HA 0.099 4.451 4.350 0.002 0.000 0.267 133 T C 1.852 176.624 174.700 0.120 0.000 1.018 133 T CA 0.841 62.996 62.100 0.092 0.000 0.903 133 T CB -0.052 68.861 68.868 0.075 0.000 1.067 133 T HN 0.585 nan 8.240 nan 0.000 0.549 134 T N -0.019 114.614 114.554 0.132 0.000 3.007 134 T HA -0.094 4.257 4.350 0.002 0.000 0.270 134 T C 1.678 176.539 174.700 0.269 0.000 1.107 134 T CA 1.403 63.614 62.100 0.186 0.000 1.118 134 T CB -0.851 68.118 68.868 0.168 0.000 0.889 134 T HN 0.555 nan 8.240 nan 0.000 0.506 135 T N -1.817 112.871 114.554 0.224 0.000 3.228 135 T HA 0.389 4.741 4.350 0.002 0.000 0.278 135 T C 1.404 176.242 174.700 0.230 0.000 1.014 135 T CA -0.574 61.644 62.100 0.197 0.000 0.904 135 T CB 0.184 69.113 68.868 0.102 0.000 1.110 135 T HN 0.343 nan 8.240 nan 0.000 0.541 136 R N 1.984 122.604 120.500 0.200 0.000 2.092 136 R HA 0.073 4.414 4.340 0.002 0.000 0.231 136 R C 0.456 176.859 176.300 0.173 0.000 1.119 136 R CA 1.187 57.394 56.100 0.178 0.000 0.970 136 R CB -0.001 30.365 30.300 0.110 0.000 0.864 136 R HN 0.256 nan 8.270 nan 0.000 0.440 137 N N 1.048 119.837 118.700 0.149 0.000 2.839 137 N HA 0.104 4.846 4.740 0.002 0.000 0.314 137 N C -0.933 174.624 175.510 0.079 0.000 1.449 137 N CA 0.080 53.191 53.050 0.102 0.000 1.050 137 N CB 1.403 39.938 38.487 0.081 0.000 1.364 137 N HN 0.094 nan 8.380 nan 0.000 0.512 138 V N -2.163 117.820 119.914 0.114 0.000 3.078 138 V HA 0.621 4.742 4.120 0.002 0.000 0.311 138 V C -0.708 175.470 176.094 0.140 0.000 1.138 138 V CA -1.055 61.260 62.300 0.025 0.000 1.007 138 V CB 2.628 34.379 31.823 -0.121 0.000 1.045 138 V HN -0.020 nan 8.190 nan 0.000 0.432 139 N N 1.376 120.101 118.700 0.041 0.000 2.370 139 N HA 0.653 5.394 4.740 0.002 0.000 0.303 139 N C 0.120 175.634 175.510 0.006 0.000 1.103 139 N CA 0.225 53.314 53.050 0.065 0.000 0.848 139 N CB 2.228 40.718 38.487 0.004 0.000 1.235 139 N HN 1.191 nan 8.380 nan 0.000 0.496 140 G N -0.005 108.814 108.800 0.030 0.000 2.580 140 G HA2 0.325 4.286 3.960 0.002 0.000 0.278 140 G HA3 0.325 4.286 3.960 0.002 0.000 0.278 140 G C 1.185 176.046 174.900 -0.065 0.000 1.212 140 G CA -0.465 44.617 45.100 -0.030 0.000 0.939 140 G HN 0.501 nan 8.290 nan 0.000 0.513 141 L N -0.359 120.816 121.223 -0.080 0.000 2.191 141 L HA -0.051 4.291 4.340 0.002 0.000 0.212 141 L C 2.467 179.299 176.870 -0.064 0.000 1.103 141 L CA 1.134 55.936 54.840 -0.064 0.000 0.769 141 L CB 0.025 42.045 42.059 -0.064 0.000 0.908 141 L HN 0.426 nan 8.230 nan 0.000 0.438 142 S N -2.055 113.538 115.700 -0.178 0.000 2.540 142 S HA 0.026 4.498 4.470 0.002 0.000 0.222 142 S C 1.604 175.796 174.600 -0.679 0.000 1.008 142 S CA -0.087 57.803 58.200 -0.517 0.000 0.939 142 S CB 0.850 63.798 63.200 -0.420 0.000 0.865 142 S HN 0.167 nan 8.310 nan 0.000 0.499 143 V N 2.602 122.322 119.914 -0.323 0.000 2.469 143 V HA -0.203 3.918 4.120 0.002 0.000 0.251 143 V C 2.387 178.344 176.094 -0.228 0.000 1.064 143 V CA 2.032 64.187 62.300 -0.242 0.000 1.066 143 V CB -0.799 30.952 31.823 -0.119 0.000 0.667 143 V HN 0.517 nan 8.190 nan 0.000 0.461 144 A N -0.241 122.470 122.820 -0.181 0.000 1.940 144 A HA -0.215 4.106 4.320 0.002 0.000 0.219 144 A C 2.022 179.597 177.584 -0.016 0.000 1.176 144 A CA 2.307 54.308 52.037 -0.060 0.000 0.631 144 A CB -0.681 18.331 19.000 0.020 0.000 0.814 144 A HN 0.972 nan 8.150 nan 0.000 0.446 145 Y N -2.780 117.511 120.300 -0.015 0.000 2.522 145 Y HA 0.343 4.894 4.550 0.002 0.000 0.277 145 Y C 2.014 177.904 175.900 -0.016 0.000 1.104 145 Y CA 0.721 58.812 58.100 -0.014 0.000 1.260 145 Y CB -0.330 38.121 38.460 -0.014 0.000 1.151 145 Y HN 0.262 nan 8.280 nan 0.000 0.539 146 Q N 1.367 120.918 119.800 -0.415 0.000 2.402 146 Q HA 0.351 4.693 4.340 0.002 0.000 0.206 146 Q C 0.943 176.864 176.000 -0.133 0.000 0.919 146 Q CA 0.651 56.332 55.803 -0.203 0.000 0.923 146 Q CB 0.258 28.799 28.738 -0.330 0.000 1.048 146 Q HN 0.703 nan 8.270 nan 0.000 0.515 147 G N 0.340 109.051 108.800 -0.148 0.000 2.725 147 G HA2 -0.233 3.728 3.960 0.002 0.000 0.220 147 G HA3 -0.233 3.728 3.960 0.002 0.000 0.220 147 G C -0.457 174.380 174.900 -0.106 0.000 1.357 147 G CA -0.255 44.788 45.100 -0.095 0.000 0.866 147 G HN 0.625 nan 8.290 nan 0.000 0.548 148 S N -2.246 113.407 115.700 -0.079 0.000 2.704 148 S HA 0.756 5.227 4.470 0.002 0.000 0.296 148 S C -0.074 174.483 174.600 -0.071 0.000 1.138 148 S CA -0.179 57.972 58.200 -0.081 0.000 0.875 148 S CB 1.723 64.881 63.200 -0.069 0.000 1.151 148 S HN 1.801 nan 8.310 nan 0.000 0.500 149 V N 3.086 122.955 119.914 -0.074 0.000 2.509 149 V HA 0.168 4.290 4.120 0.002 0.000 0.297 149 V C -2.081 174.032 176.094 0.032 0.000 1.014 149 V CA -0.541 61.731 62.300 -0.047 0.000 1.127 149 V CB -0.569 31.238 31.823 -0.028 0.000 0.925 149 V HN 0.710 nan 8.190 nan 0.000 0.480 150 P HA 0.135 nan 4.420 nan 0.000 0.269 150 P C 0.906 178.328 177.300 0.204 0.000 1.209 150 P CA 0.047 63.247 63.100 0.166 0.000 0.776 150 P CB 0.574 32.444 31.700 0.283 0.000 0.876 151 S N 2.120 117.894 115.700 0.123 0.000 2.387 151 S HA -0.158 4.313 4.470 0.002 0.000 0.230 151 S C 2.072 176.742 174.600 0.116 0.000 1.035 151 S CA 1.885 60.142 58.200 0.095 0.000 1.014 151 S CB -1.104 62.125 63.200 0.050 0.000 0.836 151 S HN 0.782 nan 8.310 nan 0.000 0.466 152 G N -1.233 107.632 108.800 0.109 0.000 2.679 152 G HA2 -0.090 3.871 3.960 0.002 0.000 0.212 152 G HA3 -0.090 3.871 3.960 0.002 0.000 0.212 152 G C 0.691 175.642 174.900 0.085 0.000 1.137 152 G CA 0.011 45.124 45.100 0.023 0.000 0.787 152 G HN 0.576 nan 8.290 nan 0.000 0.534 153 W N -0.674 120.730 121.300 0.174 0.000 3.013 153 W HA 0.257 4.919 4.660 0.003 0.000 0.280 153 W C 2.053 178.644 176.519 0.121 0.000 1.249 153 W CA -0.356 57.112 57.345 0.206 0.000 1.577 153 W CB 0.204 29.761 29.460 0.161 0.000 1.057 153 W HN -0.046 nan 8.180 nan 0.000 0.613 154 V N 0.710 120.792 119.914 0.281 0.000 2.392 154 V HA -0.345 3.777 4.120 0.002 0.000 0.249 154 V C 2.400 178.589 176.094 0.158 0.000 1.059 154 V CA 2.474 64.880 62.300 0.177 0.000 1.051 154 V CB -1.231 30.656 31.823 0.107 0.000 0.658 154 V HN 0.313 nan 8.190 nan 0.000 0.455 155 S N 1.221 117.007 115.700 0.143 0.000 2.474 155 S HA -0.180 4.291 4.470 0.002 0.000 0.235 155 S C 1.465 176.153 174.600 0.147 0.000 0.997 155 S CA 1.290 59.561 58.200 0.118 0.000 0.949 155 S CB -0.375 62.874 63.200 0.083 0.000 0.766 155 S HN 0.873 nan 8.310 nan 0.000 0.517 156 K N 0.148 120.662 120.400 0.188 0.000 2.564 156 K HA 0.319 4.640 4.320 0.002 0.000 0.205 156 K C -0.637 176.210 176.600 0.411 0.000 1.053 156 K CA -0.458 55.972 56.287 0.238 0.000 1.072 156 K CB 0.602 33.159 32.500 0.096 0.000 0.822 156 K HN 0.051 nan 8.250 nan 0.000 0.497 157 T N 1.492 116.237 114.554 0.320 0.000 2.885 157 T HA 0.446 4.798 4.350 0.002 0.000 0.285 157 T C -1.475 173.235 174.700 0.017 0.000 1.019 157 T CA -0.661 61.564 62.100 0.208 0.000 1.010 157 T CB 1.668 70.620 68.868 0.141 0.000 1.022 157 T HN 0.145 nan 8.240 nan 0.000 0.466 158 L N 3.076 124.138 121.223 -0.269 0.000 2.372 158 L HA 0.524 4.866 4.340 0.002 0.000 0.274 158 L C -1.214 175.430 176.870 -0.377 0.000 0.988 158 L CA -0.522 54.095 54.840 -0.372 0.000 0.833 158 L CB 1.510 43.157 42.059 -0.687 0.000 1.236 158 L HN 0.495 nan 8.230 nan 0.000 0.410 159 D N 4.105 124.366 120.400 -0.231 0.000 2.454 159 D HA 0.310 4.951 4.640 0.002 0.000 0.225 159 D C -1.059 175.179 176.300 -0.103 0.000 1.081 159 D CA -0.116 53.769 54.000 -0.192 0.000 0.864 159 D CB 1.230 41.953 40.800 -0.128 0.000 1.040 159 D HN 0.226 nan 8.370 nan 0.000 0.517 160 V N 4.006 123.789 119.914 -0.218 0.000 2.364 160 V HA 0.257 4.378 4.120 0.002 0.000 0.272 160 V C 0.243 176.366 176.094 0.048 0.000 1.036 160 V CA -0.790 61.461 62.300 -0.083 0.000 0.880 160 V CB 1.122 32.848 31.823 -0.162 0.000 0.991 160 V HN 0.691 nan 8.190 nan 0.000 0.460 161 c N 6.185 124.873 118.600 0.148 0.000 2.344 161 c HA 0.799 5.370 4.570 0.002 0.000 0.326 161 c C 0.751 174.956 174.090 0.192 0.000 1.201 161 c CA -0.699 55.721 56.329 0.152 0.000 1.410 161 c CB -0.116 42.306 42.510 -0.147 0.000 2.070 161 c HN 1.057 nan 8.230 nan 0.000 0.445 162 A N 5.096 128.081 122.820 0.274 0.000 2.511 162 A HA 0.313 4.634 4.320 0.002 0.000 0.242 162 A C -0.363 177.294 177.584 0.122 0.000 1.069 162 A CA -0.009 52.094 52.037 0.111 0.000 0.763 162 A CB -0.017 18.903 19.000 -0.134 0.000 1.001 162 A HN 1.121 nan 8.150 nan 0.000 0.498 163 Y N 2.031 122.344 120.300 0.022 0.000 2.805 163 Y HA 0.259 4.810 4.550 0.002 0.000 0.331 163 Y C 1.481 177.406 175.900 0.042 0.000 1.241 163 Y CA 1.503 59.618 58.100 0.026 0.000 1.546 163 Y CB 0.168 38.603 38.460 -0.041 0.000 1.248 163 Y HN 1.493 nan 8.280 nan 0.000 0.559 164 G N 3.928 112.591 108.800 -0.228 0.000 2.159 164 G HA2 -0.314 3.647 3.960 0.002 0.000 0.256 164 G HA3 -0.314 3.647 3.960 0.002 0.000 0.256 164 G C -0.194 174.717 174.900 0.019 0.000 0.977 164 G CA 0.114 45.174 45.100 -0.066 0.000 0.652 164 G HN 0.847 nan 8.290 nan 0.000 0.531 165 D N 0.817 121.235 120.400 0.030 0.000 2.346 165 D HA 0.432 5.073 4.640 0.002 0.000 0.260 165 D C 1.647 177.957 176.300 0.017 0.000 1.252 165 D CA 0.525 54.577 54.000 0.088 0.000 0.895 165 D CB 0.470 41.395 40.800 0.208 0.000 1.097 165 D HN 0.227 nan 8.370 nan 0.000 0.489 166 G N 2.730 111.526 108.800 -0.008 0.000 2.559 166 G HA2 -0.134 3.827 3.960 0.002 0.000 0.216 166 G HA3 -0.134 3.827 3.960 0.002 0.000 0.216 166 G C 1.435 176.251 174.900 -0.141 0.000 1.126 166 G CA 0.398 45.455 45.100 -0.072 0.000 0.778 166 G HN 0.484 nan 8.290 nan 0.000 0.543 167 V N 0.691 120.493 119.914 -0.186 0.000 2.446 167 V HA -0.133 3.988 4.120 0.002 0.000 0.244 167 V C 2.924 178.943 176.094 -0.125 0.000 1.039 167 V CA 1.778 63.934 62.300 -0.240 0.000 1.045 167 V CB -0.220 31.277 31.823 -0.543 0.000 0.681 167 V HN 0.695 nan 8.190 nan 0.000 0.459 168 c N -1.628 116.924 118.600 -0.080 0.000 2.865 168 c HA 0.301 4.873 4.570 0.002 0.000 0.280 168 c C 0.869 174.796 174.090 -0.273 0.000 1.255 168 c CA -0.066 56.182 56.329 -0.134 0.000 1.705 168 c CB -0.407 42.026 42.510 -0.128 0.000 2.080 168 c HN 0.485 nan 8.230 nan 0.000 0.591 169 D N 1.601 121.882 120.400 -0.198 0.000 2.400 169 D HA 0.198 4.839 4.640 0.002 0.000 0.272 169 D C 1.092 177.283 176.300 -0.183 0.000 1.220 169 D CA 0.343 54.210 54.000 -0.222 0.000 0.897 169 D CB 0.954 41.637 40.800 -0.196 0.000 1.134 169 D HN 0.432 nan 8.370 nan 0.000 0.507 170 T N -0.620 113.836 114.554 -0.164 0.000 3.118 170 T HA 0.156 4.508 4.350 0.002 0.000 0.260 170 T C 1.702 176.311 174.700 -0.151 0.000 1.139 170 T CA 0.653 62.677 62.100 -0.127 0.000 1.085 170 T CB 0.278 69.088 68.868 -0.096 0.000 0.934 170 T HN 0.185 nan 8.240 nan 0.000 0.518 171 A N 2.095 124.742 122.820 -0.288 0.000 1.854 171 A HA 0.002 4.324 4.320 0.002 0.000 0.214 171 A C 1.969 179.335 177.584 -0.365 0.000 1.192 171 A CA 1.425 53.222 52.037 -0.399 0.000 0.611 171 A CB -0.752 17.843 19.000 -0.675 0.000 0.832 171 A HN 0.774 nan 8.150 nan 0.000 0.442 172 H N -1.403 117.566 119.070 -0.170 0.000 2.648 172 H HA 0.394 4.952 4.556 0.002 0.000 0.265 172 H C 1.231 176.485 175.328 -0.124 0.000 0.961 172 H CA -0.055 55.863 56.048 -0.217 0.000 1.185 172 H CB 0.226 29.601 29.762 -0.644 0.000 1.449 172 H HN 0.517 nan 8.280 nan 0.000 0.523 173 G N -0.237 108.554 108.800 -0.015 0.000 2.521 173 G HA2 0.401 4.362 3.960 0.002 0.000 0.323 173 G HA3 0.401 4.362 3.960 0.002 0.000 0.323 173 G C -1.365 173.630 174.900 0.159 0.000 1.211 173 G CA -0.478 44.651 45.100 0.050 0.000 0.979 173 G HN 0.225 nan 8.290 nan 0.000 0.490 174 F N 0.790 120.720 119.950 -0.033 0.000 3.050 174 F HA 0.501 5.029 4.527 0.002 0.000 0.382 174 F C 0.640 176.422 175.800 -0.031 0.000 1.246 174 F CA 0.496 58.478 58.000 -0.030 0.000 1.217 174 F CB 0.611 39.602 39.000 -0.015 0.000 1.795 174 F HN 1.272 nan 8.300 nan 0.000 0.622 175 G N 3.433 112.071 108.800 -0.269 0.000 2.645 175 G HA2 -0.274 3.687 3.960 0.002 0.000 0.246 175 G HA3 -0.274 3.687 3.960 0.002 0.000 0.246 175 G C -0.263 174.561 174.900 -0.125 0.000 1.322 175 G CA -0.445 44.511 45.100 -0.241 0.000 0.898 175 G HN 0.644 nan 8.290 nan 0.000 0.573 176 I N 2.822 123.325 120.570 -0.113 0.000 2.483 176 I HA 0.197 4.368 4.170 0.002 0.000 0.291 176 I C 0.572 176.721 176.117 0.053 0.000 1.112 176 I CA -0.148 61.130 61.300 -0.037 0.000 1.350 176 I CB -0.441 37.553 38.000 -0.010 0.000 1.419 176 I HN 0.672 nan 8.210 nan 0.000 0.523 177 N N 5.266 124.027 118.700 0.102 0.000 2.966 177 N HA 0.473 5.215 4.740 0.002 0.000 0.314 177 N C 0.594 176.170 175.510 0.110 0.000 1.397 177 N CA -0.616 52.495 53.050 0.102 0.000 0.776 177 N CB 0.652 39.201 38.487 0.103 0.000 1.576 177 N HN 0.300 nan 8.380 nan 0.000 0.592 178 A N -0.474 122.389 122.820 0.072 0.000 1.940 178 A HA -0.220 4.101 4.320 0.002 0.000 0.219 178 A C 1.849 179.444 177.584 0.018 0.000 1.176 178 A CA 1.787 53.850 52.037 0.043 0.000 0.631 178 A CB -0.950 18.063 19.000 0.023 0.000 0.814 178 A HN 0.681 nan 8.150 nan 0.000 0.446 179 Q N -1.382 118.435 119.800 0.028 0.000 2.124 179 Q HA -0.168 4.174 4.340 0.002 0.000 0.202 179 Q C 1.959 177.931 176.000 -0.047 0.000 0.977 179 Q CA 1.833 57.617 55.803 -0.031 0.000 0.850 179 Q CB -0.509 28.242 28.738 0.021 0.000 0.901 179 Q HN 0.889 nan 8.270 nan 0.000 0.429 180 H N -0.403 118.685 119.070 0.029 0.000 2.457 180 H HA 0.044 4.601 4.556 0.002 0.000 0.294 180 H C 0.981 176.479 175.328 0.284 0.000 1.064 180 H CA 1.064 57.236 56.048 0.206 0.000 1.330 180 H CB 0.143 30.010 29.762 0.176 0.000 1.395 180 H HN 0.175 nan 8.280 nan 0.000 0.541 181 L N -0.070 121.212 121.223 0.098 0.000 2.592 181 L HA 0.071 4.412 4.340 0.002 0.000 0.227 181 L C 2.176 179.002 176.870 -0.072 0.000 1.127 181 L CA 0.672 55.544 54.840 0.054 0.000 0.884 181 L CB -0.068 42.034 42.059 0.072 0.000 1.065 181 L HN 0.292 nan 8.230 nan 0.000 0.457 182 S N -1.148 114.423 115.700 -0.215 0.000 2.436 182 S HA -0.137 4.335 4.470 0.002 0.000 0.228 182 S C 1.856 176.296 174.600 -0.267 0.000 1.014 182 S CA 0.402 58.446 58.200 -0.261 0.000 0.950 182 S CB -0.467 62.542 63.200 -0.317 0.000 0.784 182 S HN 0.383 nan 8.310 nan 0.000 0.504 183 Y N 2.785 122.976 120.300 -0.183 0.000 2.165 183 Y HA 0.031 4.582 4.550 0.002 0.000 0.286 183 Y C -0.391 175.367 175.900 -0.235 0.000 1.155 183 Y CA 1.251 59.218 58.100 -0.221 0.000 1.164 183 Y CB -2.243 36.007 38.460 -0.351 0.000 0.978 183 Y HN 0.321 nan 8.280 nan 0.000 0.513 184 P HA -0.134 nan 4.420 nan 0.000 0.217 184 P C 1.182 178.435 177.300 -0.078 0.000 1.148 184 P CA 2.192 65.198 63.100 -0.157 0.000 0.828 184 P CB 0.075 31.675 31.700 -0.168 0.000 0.783 185 S N -2.313 113.347 115.700 -0.066 0.000 2.559 185 S HA 0.043 4.514 4.470 0.002 0.000 0.226 185 S C 0.416 174.999 174.600 -0.029 0.000 1.000 185 S CA -0.308 57.867 58.200 -0.042 0.000 0.948 185 S CB -0.378 62.797 63.200 -0.042 0.000 0.870 185 S HN 0.142 nan 8.310 nan 0.000 0.497 186 D N 2.009 122.392 120.400 -0.028 0.000 2.358 186 D HA 0.082 4.723 4.640 0.002 0.000 0.258 186 D C 0.822 177.139 176.300 0.028 0.000 1.223 186 D CA 0.209 54.202 54.000 -0.011 0.000 0.886 186 D CB 0.867 41.652 40.800 -0.025 0.000 1.120 186 D HN 0.285 nan 8.370 nan 0.000 0.482 187 Q N 2.284 122.098 119.800 0.023 0.000 2.167 187 Q HA -0.051 4.290 4.340 0.002 0.000 0.202 187 Q C 2.006 178.045 176.000 0.065 0.000 0.970 187 Q CA 1.118 56.943 55.803 0.037 0.000 0.855 187 Q CB 0.095 28.847 28.738 0.023 0.000 0.911 187 Q HN 0.666 nan 8.270 nan 0.000 0.438 188 G N 0.369 109.209 108.800 0.067 0.000 2.421 188 G HA2 -0.226 3.735 3.960 0.002 0.000 0.216 188 G HA3 -0.226 3.735 3.960 0.002 0.000 0.216 188 G C 1.503 176.486 174.900 0.137 0.000 1.171 188 G CA 0.893 46.048 45.100 0.091 0.000 0.775 188 G HN 0.204 nan 8.290 nan 0.000 0.543 189 V N 0.513 120.521 119.914 0.158 0.000 2.295 189 V HA -0.193 3.928 4.120 0.002 0.000 0.246 189 V C 3.031 179.272 176.094 0.244 0.000 1.049 189 V CA 1.930 64.383 62.300 0.255 0.000 1.024 189 V CB -0.449 31.550 31.823 0.293 0.000 0.648 189 V HN 0.286 nan 8.190 nan 0.000 0.447 190 Q N -0.125 119.768 119.800 0.155 0.000 2.084 190 Q HA -0.154 4.187 4.340 0.002 0.000 0.202 190 Q C 2.372 178.452 176.000 0.134 0.000 0.978 190 Q CA 2.222 58.095 55.803 0.115 0.000 0.844 190 Q CB -0.953 27.825 28.738 0.066 0.000 0.898 190 Q HN 0.659 nan 8.270 nan 0.000 0.426 191 T N 1.521 116.165 114.554 0.151 0.000 2.777 191 T HA -0.116 4.236 4.350 0.002 0.000 0.266 191 T C 1.855 176.678 174.700 0.204 0.000 1.040 191 T CA 1.350 63.587 62.100 0.227 0.000 1.141 191 T CB -0.208 68.765 68.868 0.176 0.000 0.868 191 T HN 0.231 nan 8.240 nan 0.000 0.444 192 M N 1.069 120.764 119.600 0.159 0.000 2.108 192 M HA -0.065 4.416 4.480 0.002 0.000 0.261 192 M C 2.391 178.739 176.300 0.080 0.000 1.066 192 M CA 1.937 57.327 55.300 0.151 0.000 1.107 192 M CB -0.486 32.243 32.600 0.216 0.000 1.356 192 M HN 0.348 nan 8.290 nan 0.000 0.406 193 G N -0.884 107.861 108.800 -0.092 0.000 2.402 193 G HA2 -0.301 3.660 3.960 0.002 0.000 0.216 193 G HA3 -0.301 3.660 3.960 0.002 0.000 0.216 193 G C 1.278 176.029 174.900 -0.248 0.000 1.162 193 G CA 1.054 45.729 45.100 -0.707 0.000 0.777 193 G HN 0.702 nan 8.290 nan 0.000 0.539 194 Y N 1.330 121.546 120.300 -0.139 0.000 2.163 194 Y HA 0.001 4.553 4.550 0.003 0.000 0.288 194 Y C 2.739 178.620 175.900 -0.032 0.000 1.136 194 Y CA 2.104 60.164 58.100 -0.066 0.000 1.147 194 Y CB -0.152 38.289 38.460 -0.031 0.000 0.987 194 Y HN 0.088 nan 8.280 nan 0.000 0.509 195 K N -0.206 119.827 120.400 -0.612 0.000 2.057 195 K HA -0.170 4.151 4.320 0.002 0.000 0.207 195 K C 1.986 178.433 176.600 -0.255 0.000 1.049 195 K CA 1.689 57.613 56.287 -0.606 0.000 0.931 195 K CB -0.558 31.758 32.500 -0.308 0.000 0.714 195 K HN 0.392 nan 8.250 nan 0.000 0.440 196 F N 1.898 121.716 119.950 -0.220 0.000 2.069 196 F HA -0.264 4.264 4.527 0.002 0.000 0.298 196 F C 2.225 177.938 175.800 -0.144 0.000 1.113 196 F CA 1.670 59.600 58.000 -0.117 0.000 1.214 196 F CB -0.466 38.527 39.000 -0.012 0.000 0.978 196 F HN -0.019 nan 8.300 nan 0.000 0.474 197 A N -0.021 122.705 122.820 -0.157 0.000 1.877 197 A HA -0.129 4.192 4.320 0.002 0.000 0.216 197 A C 2.318 179.703 177.584 -0.332 0.000 1.186 197 A CA 2.086 53.968 52.037 -0.258 0.000 0.620 197 A CB -1.440 17.495 19.000 -0.108 0.000 0.822 197 A HN 0.302 nan 8.150 nan 0.000 0.443 198 V N 0.774 120.506 119.914 -0.303 0.000 2.343 198 V HA -0.323 3.798 4.120 0.002 0.000 0.247 198 V C 2.198 178.122 176.094 -0.283 0.000 1.051 198 V CA 2.408 64.533 62.300 -0.291 0.000 1.036 198 V CB -1.214 30.449 31.823 -0.267 0.000 0.654 198 V HN 0.664 nan 8.190 nan 0.000 0.451 199 N N -0.245 118.281 118.700 -0.290 0.000 2.120 199 N HA -0.155 4.587 4.740 0.002 0.000 0.188 199 N C 1.827 177.173 175.510 -0.273 0.000 1.024 199 N CA 0.915 53.819 53.050 -0.243 0.000 0.852 199 N CB -0.134 38.232 38.487 -0.202 0.000 1.003 199 N HN 0.296 nan 8.380 nan 0.000 0.424 200 K N 0.980 121.143 120.400 -0.394 0.000 2.147 200 K HA -0.030 4.292 4.320 0.002 0.000 0.205 200 K C 1.629 178.056 176.600 -0.288 0.000 1.049 200 K CA 0.710 56.764 56.287 -0.388 0.000 0.936 200 K CB -0.304 31.841 32.500 -0.592 0.000 0.722 200 K HN 0.321 nan 8.250 nan 0.000 0.446 201 L N -0.248 120.792 121.223 -0.306 0.000 2.599 201 L HA 0.039 4.381 4.340 0.002 0.000 0.230 201 L C 1.058 177.800 176.870 -0.213 0.000 1.141 201 L CA 0.535 55.203 54.840 -0.286 0.000 0.877 201 L CB -0.234 41.558 42.059 -0.445 0.000 1.009 201 L HN 0.376 nan 8.230 nan 0.000 0.447 202 G N -0.437 108.251 108.800 -0.187 0.000 2.141 202 G HA2 -0.192 3.769 3.960 0.002 0.000 0.231 202 G HA3 -0.192 3.769 3.960 0.002 0.000 0.231 202 G C 0.420 175.251 174.900 -0.115 0.000 0.984 202 G CA -0.207 44.813 45.100 -0.133 0.000 0.660 202 G HN 0.507 nan 8.290 nan 0.000 0.525 203 G N -0.685 108.033 108.800 -0.137 0.000 2.557 203 G HA2 0.644 4.605 3.960 0.002 0.000 0.302 203 G HA3 0.644 4.605 3.960 0.002 0.000 0.302 203 G C -0.011 174.830 174.900 -0.098 0.000 1.311 203 G CA 0.540 45.578 45.100 -0.104 0.000 1.030 203 G HN 1.072 nan 8.290 nan 0.000 0.509 204 S N -1.102 114.557 115.700 -0.067 0.000 2.442 204 S HA 0.746 5.218 4.470 0.002 0.000 0.297 204 S C 0.037 174.600 174.600 -0.061 0.000 1.131 204 S CA 0.244 58.409 58.200 -0.058 0.000 1.092 204 S CB 0.630 63.812 63.200 -0.029 0.000 0.998 204 S HN 1.486 nan 8.310 nan 0.000 0.478 205 A N 0.000 122.761 122.820 -0.098 0.000 2.254 205 A HA 0.000 4.321 4.320 0.002 0.000 0.244 205 A CA 0.000 51.961 52.037 -0.127 0.000 0.836 205 A CB 0.000 18.765 19.000 -0.391 0.000 0.831 205 A HN 0.000 nan 8.150 nan 0.000 0.486