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 3gje_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSELTQPRSV SGSPGQSVTI ScTGTSRDVG GYNYVSWYQQ HPGKAPKLII DATA SEQUENCE HDVIERSSGV PDRFSGSKSG NTASLTISGL QAEDEADYYc WSFAGSYYVF DATA SEQUENCE GTGTDVTVLG QPKANPTVTL FPPSSEELQA NKATLVcLIS DFYPGAVTVA DATA SEQUENCE WKADGSPVKA GVETTKPSKQ SNNKYAASSY LSLTPEQWKS HRSYScQVTH DATA SEQUENCE EGNTVEKTVA PT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.955 176.000 -0.076 0.000 1.003 1 Q CA 0.000 55.813 55.803 0.017 0.000 1.022 1 Q CB 0.000 28.707 28.738 -0.052 0.000 1.108 2 S N -0.663 115.064 115.700 0.046 0.000 2.560 2 S HA 0.244 4.715 4.470 0.001 0.000 0.283 2 S C -0.495 174.160 174.600 0.091 0.000 1.141 2 S CA -0.111 58.161 58.200 0.120 0.000 0.902 2 S CB 1.904 65.241 63.200 0.229 0.000 1.104 2 S HN 0.434 nan 8.310 nan 0.000 0.454 3 E N 3.258 123.496 120.200 0.063 0.000 2.023 3 E HA 0.423 4.773 4.350 0.001 0.000 0.195 3 E C -0.704 175.939 176.600 0.072 0.000 0.964 3 E CA 0.645 57.084 56.400 0.066 0.000 0.845 3 E CB -0.109 29.624 29.700 0.055 0.000 0.813 3 E HN 0.603 nan 8.360 nan 0.000 0.476 4 L N 1.360 122.618 121.223 0.058 0.000 2.238 4 L HA -0.104 4.237 4.340 0.001 0.000 0.705 4 L C -1.139 175.780 176.870 0.081 0.000 1.112 4 L CA 0.576 55.450 54.840 0.056 0.000 1.413 4 L CB -1.952 40.131 42.059 0.040 0.000 2.179 4 L HN 0.263 nan 8.230 nan 0.000 0.982 5 T N 2.954 117.555 114.554 0.077 0.000 2.780 5 T HA 0.582 4.933 4.350 0.001 0.000 0.294 5 T C 0.216 174.981 174.700 0.109 0.000 0.949 5 T CA -0.321 61.831 62.100 0.088 0.000 1.074 5 T CB 1.114 70.024 68.868 0.070 0.000 0.910 5 T HN 0.411 nan 8.240 nan 0.000 0.501 6 Q N 2.957 122.832 119.800 0.124 0.000 2.348 6 Q HA 0.431 4.772 4.340 0.001 0.000 0.271 6 Q C -2.394 173.674 176.000 0.114 0.000 1.067 6 Q CA -2.439 53.452 55.803 0.147 0.000 0.839 6 Q CB 1.510 30.361 28.738 0.188 0.000 1.354 6 Q HN 0.390 nan 8.270 nan 0.000 0.447 7 P HA -0.047 nan 4.420 nan 0.000 0.266 7 P C -0.160 177.186 177.300 0.078 0.000 1.195 7 P CA 0.243 63.391 63.100 0.079 0.000 0.768 7 P CB 0.938 32.679 31.700 0.069 0.000 0.838 8 R N 1.789 122.328 120.500 0.065 0.000 2.081 8 R HA -0.055 4.286 4.340 0.001 0.000 0.235 8 R C 0.436 176.771 176.300 0.059 0.000 1.131 8 R CA 1.489 57.626 56.100 0.062 0.000 0.960 8 R CB 0.037 30.370 30.300 0.056 0.000 0.856 8 R HN 0.742 nan 8.270 nan 0.000 0.436 9 S N -1.243 114.490 115.700 0.056 0.000 2.535 9 S HA 0.459 4.930 4.470 0.001 0.000 0.272 9 S C -0.879 173.748 174.600 0.045 0.000 1.149 9 S CA -0.688 57.545 58.200 0.055 0.000 0.888 9 S CB 2.010 65.244 63.200 0.056 0.000 1.110 9 S HN 0.093 nan 8.310 nan 0.000 0.463 10 V N 0.195 120.132 119.914 0.040 0.000 2.888 10 V HA 0.944 5.064 4.120 0.001 0.000 0.309 10 V C -0.984 175.124 176.094 0.024 0.000 1.114 10 V CA -0.274 62.038 62.300 0.021 0.000 0.940 10 V CB 1.762 33.583 31.823 -0.004 0.000 1.021 10 V HN 1.111 nan 8.190 nan 0.000 0.426 11 S N 2.835 118.548 115.700 0.021 0.000 2.566 11 S HA 0.997 5.467 4.470 0.001 0.000 0.298 11 S C 0.035 174.639 174.600 0.008 0.000 1.083 11 S CA -0.150 58.067 58.200 0.028 0.000 0.978 11 S CB 1.733 64.961 63.200 0.047 0.000 1.073 11 S HN 1.613 nan 8.310 nan 0.000 0.491 12 G N 0.427 109.231 108.800 0.006 0.000 2.672 12 G HA2 0.598 4.559 3.960 0.001 0.000 0.292 12 G HA3 0.598 4.559 3.960 0.001 0.000 0.292 12 G C -1.060 173.840 174.900 0.000 0.000 1.375 12 G CA -0.586 44.510 45.100 -0.008 0.000 0.890 12 G HN 0.601 nan 8.290 nan 0.000 0.476 13 S N 0.706 116.402 115.700 -0.007 0.000 2.632 13 S HA 0.551 5.022 4.470 0.001 0.000 0.271 13 S C -2.385 172.204 174.600 -0.018 0.000 1.260 13 S CA -0.760 57.437 58.200 -0.005 0.000 1.010 13 S CB 1.478 64.676 63.200 -0.002 0.000 0.965 13 S HN 0.373 nan 8.310 nan 0.000 0.534 14 P HA 0.204 nan 4.420 nan 0.000 0.264 14 P C 0.814 178.096 177.300 -0.029 0.000 1.193 14 P CA 0.934 64.020 63.100 -0.023 0.000 0.763 14 P CB 0.207 31.894 31.700 -0.021 0.000 0.810 15 G N 1.002 109.778 108.800 -0.039 0.000 2.195 15 G HA2 -0.189 3.772 3.960 0.001 0.000 0.246 15 G HA3 -0.189 3.772 3.960 0.001 0.000 0.246 15 G C 0.237 175.105 174.900 -0.054 0.000 0.984 15 G CA -0.319 44.755 45.100 -0.044 0.000 0.633 15 G HN 0.503 nan 8.290 nan 0.000 0.525 16 Q N 0.293 120.059 119.800 -0.057 0.000 2.185 16 Q HA 0.705 5.046 4.340 0.001 0.000 0.225 16 Q C 0.015 175.959 176.000 -0.092 0.000 0.983 16 Q CA -0.136 55.629 55.803 -0.063 0.000 0.950 16 Q CB 1.293 30.002 28.738 -0.050 0.000 1.176 16 Q HN 0.265 nan 8.270 nan 0.000 0.510 17 S N 0.224 115.868 115.700 -0.095 0.000 2.549 17 S HA 0.656 5.127 4.470 0.001 0.000 0.297 17 S C -0.352 174.176 174.600 -0.120 0.000 1.115 17 S CA -0.774 57.350 58.200 -0.125 0.000 1.059 17 S CB 1.406 64.537 63.200 -0.115 0.000 1.046 17 S HN 0.420 nan 8.310 nan 0.000 0.506 18 V N 0.159 119.980 119.914 -0.157 0.000 2.876 18 V HA 0.861 4.981 4.120 0.001 0.000 0.312 18 V C -0.501 175.486 176.094 -0.179 0.000 1.085 18 V CA -0.552 61.661 62.300 -0.144 0.000 0.945 18 V CB 1.758 33.499 31.823 -0.136 0.000 1.017 18 V HN 0.711 nan 8.190 nan 0.000 0.428 19 T N 4.438 118.907 114.554 -0.143 0.000 2.887 19 T HA 0.760 5.111 4.350 0.001 0.000 0.288 19 T C -0.521 174.099 174.700 -0.133 0.000 1.021 19 T CA -0.257 61.749 62.100 -0.156 0.000 1.000 19 T CB 1.427 70.234 68.868 -0.102 0.000 1.034 19 T HN 0.704 nan 8.240 nan 0.000 0.467 20 I N 2.767 123.233 120.570 -0.173 0.000 2.439 20 I HA 0.328 4.499 4.170 0.001 0.000 0.283 20 I C 0.583 176.757 176.117 0.096 0.000 1.023 20 I CA -0.786 60.472 61.300 -0.069 0.000 1.100 20 I CB 1.730 39.642 38.000 -0.146 0.000 1.238 20 I HN 0.658 nan 8.210 nan 0.000 0.445 21 S N 4.484 120.283 115.700 0.165 0.000 2.632 21 S HA 0.545 5.016 4.470 0.001 0.000 0.267 21 S C -0.324 174.470 174.600 0.323 0.000 1.276 21 S CA -0.539 57.799 58.200 0.229 0.000 0.998 21 S CB 1.896 65.177 63.200 0.133 0.000 0.953 21 S HN 0.803 nan 8.310 nan 0.000 0.547 22 c N 2.632 121.396 118.600 0.273 0.000 3.102 22 c HA 0.544 5.115 4.570 0.001 0.000 0.363 22 c C -0.575 173.585 174.090 0.116 0.000 1.048 22 c CA -0.281 56.163 56.329 0.192 0.000 1.330 22 c CB -0.404 42.187 42.510 0.136 0.000 1.771 22 c HN 0.953 nan 8.230 nan 0.000 0.526 23 T N 4.770 119.378 114.554 0.090 0.000 2.743 23 T HA 0.653 5.004 4.350 0.001 0.000 0.292 23 T C 0.735 175.461 174.700 0.043 0.000 0.972 23 T CA 0.276 62.414 62.100 0.063 0.000 0.967 23 T CB 1.518 70.421 68.868 0.058 0.000 0.926 23 T HN 0.976 nan 8.240 nan 0.000 0.459 24 G N 2.140 110.957 108.800 0.027 0.000 3.099 24 G HA2 0.765 4.726 3.960 0.001 0.000 0.151 24 G HA3 0.765 4.726 3.960 0.001 0.000 0.151 24 G C -0.189 174.713 174.900 0.004 0.000 1.265 24 G CA -0.566 44.541 45.100 0.012 0.000 0.981 24 G HN 0.779 nan 8.290 nan 0.000 0.601 25 T N -3.031 111.516 114.554 -0.012 0.000 2.926 25 T HA 0.456 4.807 4.350 0.001 0.000 0.289 25 T C 1.537 176.210 174.700 -0.045 0.000 1.054 25 T CA 0.607 62.694 62.100 -0.022 0.000 1.015 25 T CB 1.424 70.281 68.868 -0.020 0.000 1.167 25 T HN 0.995 nan 8.240 nan 0.000 0.526 26 S N 0.568 116.236 115.700 -0.053 0.000 2.441 26 S HA -0.232 4.239 4.470 0.001 0.000 0.242 26 S C 1.500 176.021 174.600 -0.130 0.000 1.018 26 S CA 0.837 58.987 58.200 -0.082 0.000 0.988 26 S CB -0.741 62.415 63.200 -0.072 0.000 0.778 26 S HN 0.777 nan 8.310 nan 0.000 0.498 27 R N 1.191 121.623 120.500 -0.113 0.000 2.310 27 R HA 0.196 4.537 4.340 0.001 0.000 0.202 27 R C 0.609 176.830 176.300 -0.130 0.000 0.933 27 R CA 0.969 56.983 56.100 -0.143 0.000 1.054 27 R CB -0.115 30.132 30.300 -0.088 0.000 0.985 27 R HN 0.785 nan 8.270 nan 0.000 0.489 28 D N -1.632 118.714 120.400 -0.091 0.000 2.736 28 D HA -0.044 4.597 4.640 0.001 0.000 0.146 28 D C 1.242 177.551 176.300 0.014 0.000 1.409 28 D CA -0.510 53.472 54.000 -0.031 0.000 1.559 28 D CB -0.271 40.457 40.800 -0.120 0.000 1.683 28 D HN -0.216 nan 8.370 nan 0.000 0.196 29 V N 0.736 120.643 119.914 -0.012 0.000 2.568 29 V HA 0.020 4.141 4.120 0.001 0.000 0.253 29 V C 2.173 178.266 176.094 -0.003 0.000 1.072 29 V CA 2.231 64.538 62.300 0.010 0.000 1.084 29 V CB -0.840 30.991 31.823 0.013 0.000 0.676 29 V HN 0.606 nan 8.190 nan 0.000 0.469 30 G N -0.840 107.936 108.800 -0.039 0.000 2.887 30 G HA2 0.191 4.152 3.960 0.001 0.000 0.211 30 G HA3 0.191 4.152 3.960 0.001 0.000 0.211 30 G C 1.232 176.049 174.900 -0.139 0.000 1.152 30 G CA 0.593 45.653 45.100 -0.066 0.000 0.769 30 G HN 0.586 nan 8.290 nan 0.000 0.541 31 G N -0.785 107.895 108.800 -0.200 0.000 3.233 31 G HA2 0.493 4.454 3.960 0.001 0.000 0.234 31 G HA3 0.493 4.454 3.960 0.001 0.000 0.234 31 G C -0.290 174.050 174.900 -0.933 0.000 1.137 31 G CA -0.180 44.628 45.100 -0.485 0.000 0.763 31 G HN 0.291 nan 8.290 nan 0.000 0.549 32 Y N -2.161 118.048 120.300 -0.152 0.000 2.810 32 Y HA 0.242 4.793 4.550 0.001 0.000 0.355 32 Y C -0.704 174.989 175.900 -0.345 0.000 1.211 32 Y CA -1.456 56.448 58.100 -0.328 0.000 1.112 32 Y CB 0.544 38.793 38.460 -0.351 0.000 1.383 32 Y HN -0.128 nan 8.280 nan 0.000 0.458 33 N N 0.627 119.092 118.700 -0.392 0.000 2.575 33 N HA 0.162 4.903 4.740 0.001 0.000 0.275 33 N C -1.370 174.138 175.510 -0.003 0.000 1.202 33 N CA -0.075 52.875 53.050 -0.167 0.000 0.945 33 N CB -0.265 38.171 38.487 -0.085 0.000 1.247 33 N HN 0.410 nan 8.380 nan 0.000 0.510 34 Y N -0.201 120.241 120.300 0.237 0.000 2.635 34 Y HA 0.344 4.895 4.550 0.001 0.000 0.373 34 Y C 0.122 176.206 175.900 0.306 0.000 1.000 34 Y CA -1.117 57.139 58.100 0.260 0.000 1.219 34 Y CB 0.040 38.615 38.460 0.191 0.000 1.294 34 Y HN -0.217 nan 8.280 nan 0.000 0.612 35 V N 0.910 121.050 119.914 0.378 0.000 2.370 35 V HA 0.525 4.646 4.120 0.001 0.000 0.279 35 V C 0.230 176.497 176.094 0.288 0.000 1.029 35 V CA -0.431 62.041 62.300 0.287 0.000 0.870 35 V CB 1.393 33.308 31.823 0.153 0.000 0.984 35 V HN 0.414 nan 8.190 nan 0.000 0.451 36 S N 3.076 118.950 115.700 0.290 0.000 2.607 36 S HA 0.717 5.187 4.470 0.001 0.000 0.303 36 S C -1.291 173.287 174.600 -0.036 0.000 1.086 36 S CA -0.588 57.671 58.200 0.099 0.000 0.995 36 S CB 1.571 64.680 63.200 -0.153 0.000 1.084 36 S HN 0.652 nan 8.310 nan 0.000 0.507 37 W N 0.895 122.193 121.300 -0.002 0.000 2.761 37 W HA 0.631 5.292 4.660 0.001 0.000 0.340 37 W C -1.225 175.221 176.519 -0.121 0.000 1.072 37 W CA -0.524 56.890 57.345 0.115 0.000 1.215 37 W CB 0.953 30.509 29.460 0.161 0.000 1.420 37 W HN 0.554 nan 8.180 nan 0.000 0.519 38 Y N 1.274 121.878 120.300 0.506 0.000 2.446 38 Y HA 0.369 4.920 4.550 0.002 0.000 0.345 38 Y C 0.010 176.058 175.900 0.248 0.000 0.984 38 Y CA -1.182 57.113 58.100 0.325 0.000 1.058 38 Y CB 2.200 40.857 38.460 0.328 0.000 1.220 38 Y HN 0.274 nan 8.280 nan 0.000 0.455 39 Q N 2.992 122.884 119.800 0.153 0.000 2.342 39 Q HA 0.448 4.789 4.340 0.001 0.000 0.267 39 Q C -1.602 174.316 176.000 -0.136 0.000 1.038 39 Q CA -0.882 54.770 55.803 -0.251 0.000 0.832 39 Q CB 2.110 30.678 28.738 -0.283 0.000 1.323 39 Q HN 0.811 nan 8.270 nan 0.000 0.448 40 Q N 2.816 122.456 119.800 -0.266 0.000 2.275 40 Q HA 0.263 4.604 4.340 0.001 0.000 0.258 40 Q C -1.672 174.198 176.000 -0.216 0.000 0.960 40 Q CA -0.536 55.206 55.803 -0.101 0.000 0.801 40 Q CB 1.145 29.923 28.738 0.066 0.000 1.302 40 Q HN 0.795 nan 8.270 nan 0.000 0.433 41 H N 2.577 121.619 119.070 -0.047 0.000 2.547 41 H HA 0.308 4.865 4.556 0.001 0.000 0.362 41 H C -2.157 173.161 175.328 -0.018 0.000 1.181 41 H CA -1.291 54.736 56.048 -0.035 0.000 1.376 41 H CB 0.286 30.028 29.762 -0.032 0.000 1.488 41 H HN 0.461 nan 8.280 nan 0.000 0.583 42 P HA -0.017 nan 4.420 nan 0.000 0.261 42 P C 0.744 178.069 177.300 0.041 0.000 1.173 42 P CA 1.329 64.459 63.100 0.051 0.000 0.760 42 P CB 0.339 32.061 31.700 0.036 0.000 0.783 43 G N 1.772 110.586 108.800 0.023 0.000 2.153 43 G HA2 -0.262 3.699 3.960 0.001 0.000 0.252 43 G HA3 -0.262 3.699 3.960 0.001 0.000 0.252 43 G C -0.095 174.810 174.900 0.008 0.000 0.994 43 G CA 0.150 45.256 45.100 0.010 0.000 0.698 43 G HN 0.590 nan 8.290 nan 0.000 0.521 44 K N -0.512 119.899 120.400 0.018 0.000 2.444 44 K HA 0.798 5.119 4.320 0.001 0.000 0.252 44 K C 0.272 176.875 176.600 0.005 0.000 0.993 44 K CA -0.520 55.776 56.287 0.015 0.000 0.847 44 K CB 1.898 34.419 32.500 0.035 0.000 1.340 44 K HN 0.617 nan 8.250 nan 0.000 0.446 45 A N 2.004 124.820 122.820 -0.006 0.000 2.445 45 A HA 0.300 4.621 4.320 0.001 0.000 0.242 45 A C -2.178 175.406 177.584 0.000 0.000 1.075 45 A CA -0.853 51.169 52.037 -0.024 0.000 0.777 45 A CB -0.757 18.227 19.000 -0.025 0.000 1.013 45 A HN 0.382 nan 8.150 nan 0.000 0.493 46 P HA 0.148 nan 4.420 nan 0.000 0.268 46 P C -0.586 176.802 177.300 0.148 0.000 1.205 46 P CA -0.008 63.127 63.100 0.058 0.000 0.771 46 P CB 0.429 32.109 31.700 -0.032 0.000 0.858 47 K N 3.146 123.644 120.400 0.165 0.000 2.265 47 K HA 0.275 4.596 4.320 0.001 0.000 0.267 47 K C -0.571 176.080 176.600 0.086 0.000 0.994 47 K CA -0.996 55.358 56.287 0.112 0.000 0.860 47 K CB 0.531 33.054 32.500 0.039 0.000 1.099 47 K HN 0.309 nan 8.250 nan 0.000 0.448 48 L N 7.367 128.577 121.223 -0.021 0.000 2.562 48 L HA 0.049 4.390 4.340 0.001 0.000 0.271 48 L C 0.689 177.433 176.870 -0.210 0.000 1.167 48 L CA 0.748 55.360 54.840 -0.379 0.000 0.917 48 L CB 0.185 42.035 42.059 -0.348 0.000 1.187 48 L HN 0.766 nan 8.230 nan 0.000 0.482 49 I N 2.645 123.105 120.570 -0.183 0.000 4.032 49 I HA 0.360 4.531 4.170 0.001 0.000 0.313 49 I C -0.070 176.029 176.117 -0.030 0.000 1.272 49 I CA -0.017 61.218 61.300 -0.108 0.000 1.307 49 I CB 0.495 38.383 38.000 -0.186 0.000 1.155 49 I HN 0.269 nan 8.210 nan 0.000 0.431 50 I N 2.602 123.193 120.570 0.034 0.000 2.619 50 I HA 0.415 4.586 4.170 0.001 0.000 0.292 50 I C -1.096 175.077 176.117 0.094 0.000 1.100 50 I CA -0.300 61.050 61.300 0.083 0.000 1.043 50 I CB 1.681 39.831 38.000 0.251 0.000 1.239 50 I HN 0.333 nan 8.210 nan 0.000 0.420 51 H N 2.160 121.253 119.070 0.039 0.000 2.928 51 H HA 0.532 5.089 4.556 0.001 0.000 0.371 51 H C -0.831 174.561 175.328 0.107 0.000 1.186 51 H CA -0.718 55.346 56.048 0.027 0.000 1.134 51 H CB 1.596 31.323 29.762 -0.059 0.000 1.824 51 H HN 0.555 nan 8.280 nan 0.000 0.554 52 D N 1.531 122.096 120.400 0.275 0.000 2.716 52 D HA -0.207 4.434 4.640 0.001 0.000 0.239 52 D C 0.539 176.929 176.300 0.149 0.000 1.125 52 D CA 0.999 55.150 54.000 0.251 0.000 0.681 52 D CB -0.980 39.967 40.800 0.244 0.000 1.070 52 D HN 0.632 nan 8.370 nan 0.000 0.432 53 V N -1.745 118.281 119.914 0.187 0.000 0.497 53 V HA -0.413 3.708 4.120 0.001 0.000 0.092 53 V C 1.812 178.000 176.094 0.157 0.000 2.331 53 V CA 2.823 65.233 62.300 0.183 0.000 3.613 53 V CB -1.464 30.440 31.823 0.134 0.000 0.899 53 V HN 0.637 nan 8.190 nan 0.000 0.942 54 I N -2.215 118.393 120.570 0.064 0.000 4.439 54 I HA 0.409 4.580 4.170 0.001 0.000 0.331 54 I C 0.442 176.530 176.117 -0.047 0.000 1.345 54 I CA 0.055 61.371 61.300 0.026 0.000 1.193 54 I CB 0.534 38.547 38.000 0.022 0.000 1.221 54 I HN 0.355 nan 8.210 nan 0.000 0.429 55 E N 3.677 123.774 120.200 -0.172 0.000 2.167 55 E HA 0.362 4.713 4.350 0.001 0.000 0.284 55 E C -0.708 175.713 176.600 -0.299 0.000 1.016 55 E CA -0.456 55.763 56.400 -0.302 0.000 0.817 55 E CB 1.461 30.780 29.700 -0.636 0.000 1.080 55 E HN 0.335 nan 8.360 nan 0.000 0.397 56 R N 1.320 121.750 120.500 -0.117 0.000 2.491 56 R HA 0.160 4.501 4.340 0.001 0.000 0.283 56 R C 0.348 176.653 176.300 0.009 0.000 1.072 56 R CA -0.088 55.989 56.100 -0.039 0.000 1.048 56 R CB 0.517 30.823 30.300 0.010 0.000 0.983 56 R HN 0.401 nan 8.270 nan 0.000 0.450 57 S N 1.118 116.849 115.700 0.051 0.000 2.576 57 S HA -0.008 4.463 4.470 0.001 0.000 0.272 57 S C 0.109 174.726 174.600 0.028 0.000 1.352 57 S CA -0.382 57.860 58.200 0.071 0.000 1.021 57 S CB 0.746 63.956 63.200 0.016 0.000 0.887 57 S HN 0.532 nan 8.310 nan 0.000 0.542 58 S N 1.462 117.177 115.700 0.024 0.000 2.563 58 S HA 0.322 4.793 4.470 0.001 0.000 0.294 58 S C 1.474 176.073 174.600 -0.002 0.000 1.279 58 S CA 0.653 58.859 58.200 0.010 0.000 1.069 58 S CB -0.084 63.118 63.200 0.002 0.000 0.828 58 S HN 1.218 nan 8.310 nan 0.000 0.497 59 G N 1.959 110.761 108.800 0.004 0.000 2.168 59 G HA2 -0.249 3.712 3.960 0.001 0.000 0.263 59 G HA3 -0.249 3.712 3.960 0.001 0.000 0.263 59 G C 0.098 174.997 174.900 -0.002 0.000 0.977 59 G CA 0.122 45.224 45.100 0.003 0.000 0.659 59 G HN 0.738 nan 8.290 nan 0.000 0.533 60 V N 2.236 122.144 119.914 -0.010 0.000 2.408 60 V HA 0.393 4.514 4.120 0.001 0.000 0.267 60 V C -1.133 175.007 176.094 0.076 0.000 1.047 60 V CA -1.361 60.924 62.300 -0.025 0.000 0.937 60 V CB 1.191 32.953 31.823 -0.102 0.000 0.999 60 V HN 0.161 nan 8.190 nan 0.000 0.472 61 P HA 0.119 nan 4.420 nan 0.000 0.269 61 P C 0.658 178.081 177.300 0.205 0.000 1.215 61 P CA -0.279 62.928 63.100 0.177 0.000 0.780 61 P CB 0.594 32.416 31.700 0.203 0.000 0.898 62 D N 1.018 121.480 120.400 0.105 0.000 2.280 62 D HA -0.193 4.448 4.640 0.001 0.000 0.206 62 D C 1.609 177.926 176.300 0.028 0.000 0.988 62 D CA 1.099 55.135 54.000 0.060 0.000 0.886 62 D CB 0.002 40.816 40.800 0.025 0.000 0.914 62 D HN 0.407 nan 8.370 nan 0.000 0.473 63 R N -0.744 119.760 120.500 0.006 0.000 2.307 63 R HA 0.042 4.383 4.340 0.001 0.000 0.199 63 R C 0.112 176.187 176.300 -0.374 0.000 1.000 63 R CA 0.233 56.230 56.100 -0.172 0.000 1.023 63 R CB -0.757 29.420 30.300 -0.206 0.000 0.908 63 R HN -0.031 nan 8.270 nan 0.000 0.473 64 F N 1.669 121.583 119.950 -0.059 0.000 2.405 64 F HA 0.414 4.941 4.527 0.001 0.000 0.355 64 F C 0.256 176.002 175.800 -0.091 0.000 1.121 64 F CA -0.569 57.377 58.000 -0.090 0.000 1.112 64 F CB 1.399 40.365 39.000 -0.057 0.000 1.126 64 F HN 0.087 nan 8.300 nan 0.000 0.481 65 S N 1.376 117.069 115.700 -0.011 0.000 2.569 65 S HA 0.941 5.411 4.470 0.001 0.000 0.280 65 S C -0.530 174.028 174.600 -0.071 0.000 1.111 65 S CA -0.958 57.228 58.200 -0.024 0.000 0.887 65 S CB 1.868 65.045 63.200 -0.038 0.000 1.095 65 S HN 0.845 nan 8.310 nan 0.000 0.476 66 G N 0.282 109.074 108.800 -0.013 0.000 2.482 66 G HA2 0.730 4.691 3.960 0.001 0.000 0.317 66 G HA3 0.730 4.691 3.960 0.001 0.000 0.317 66 G C -0.591 174.352 174.900 0.072 0.000 1.241 66 G CA -0.486 44.635 45.100 0.034 0.000 0.967 66 G HN 1.396 nan 8.290 nan 0.000 0.482 67 S N 0.018 115.783 115.700 0.109 0.000 2.819 67 S HA 0.853 5.324 4.470 0.001 0.000 0.299 67 S C -0.983 173.699 174.600 0.135 0.000 1.192 67 S CA -0.932 57.324 58.200 0.094 0.000 0.847 67 S CB 2.344 65.573 63.200 0.048 0.000 1.224 67 S HN 0.788 nan 8.310 nan 0.000 0.537 68 K N -0.374 120.084 120.400 0.096 0.000 2.557 68 K HA 0.582 4.903 4.320 0.001 0.000 0.261 68 K C -2.013 174.622 176.600 0.058 0.000 0.932 68 K CA -0.359 55.984 56.287 0.093 0.000 0.829 68 K CB 2.116 34.670 32.500 0.091 0.000 1.358 68 K HN 0.694 nan 8.250 nan 0.000 0.430 69 S N 1.747 117.479 115.700 0.054 0.000 2.746 69 S HA 0.520 4.991 4.470 0.001 0.000 0.273 69 S C 0.221 174.838 174.600 0.028 0.000 1.172 69 S CA -0.067 58.154 58.200 0.034 0.000 1.116 69 S CB 1.304 64.522 63.200 0.030 0.000 1.057 69 S HN 1.079 nan 8.310 nan 0.000 0.483 70 G N 4.508 113.317 108.800 0.015 0.000 2.815 70 G HA2 -0.381 3.580 3.960 0.001 0.000 0.326 70 G HA3 -0.381 3.580 3.960 0.001 0.000 0.326 70 G C 0.464 175.368 174.900 0.006 0.000 1.191 70 G CA 0.992 46.095 45.100 0.004 0.000 0.965 70 G HN 0.665 nan 8.290 nan 0.000 0.564 71 N N 0.638 119.345 118.700 0.011 0.000 2.236 71 N HA 0.299 5.040 4.740 0.001 0.000 0.196 71 N C -0.391 175.139 175.510 0.034 0.000 1.114 71 N CA 0.492 53.549 53.050 0.012 0.000 0.859 71 N CB 0.745 39.234 38.487 0.003 0.000 0.982 71 N HN 0.400 nan 8.380 nan 0.000 0.493 72 T N 0.901 115.487 114.554 0.052 0.000 2.770 72 T HA 0.568 4.919 4.350 0.001 0.000 0.283 72 T C -0.183 174.589 174.700 0.120 0.000 0.988 72 T CA -0.607 61.544 62.100 0.084 0.000 0.957 72 T CB 1.666 70.583 68.868 0.081 0.000 0.930 72 T HN 0.072 nan 8.240 nan 0.000 0.443 73 A N 2.978 125.901 122.820 0.173 0.000 2.282 73 A HA 0.842 5.163 4.320 0.001 0.000 0.319 73 A C 0.025 177.856 177.584 0.411 0.000 1.121 73 A CA -0.613 51.591 52.037 0.278 0.000 0.836 73 A CB 0.785 19.960 19.000 0.291 0.000 1.146 73 A HN 0.709 nan 8.150 nan 0.000 0.494 74 S N -0.265 115.669 115.700 0.390 0.000 2.541 74 S HA 0.575 5.046 4.470 0.001 0.000 0.280 74 S C -1.345 173.218 174.600 -0.061 0.000 1.112 74 S CA -0.429 57.903 58.200 0.220 0.000 0.925 74 S CB 1.494 64.737 63.200 0.072 0.000 1.067 74 S HN 0.817 nan 8.310 nan 0.000 0.479 75 L N 2.795 123.677 121.223 -0.568 0.000 2.305 75 L HA 0.680 5.021 4.340 0.001 0.000 0.284 75 L C -0.600 175.968 176.870 -0.503 0.000 1.013 75 L CA 0.307 54.611 54.840 -0.893 0.000 0.819 75 L CB 1.263 42.255 42.059 -1.779 0.000 1.227 75 L HN 0.655 nan 8.230 nan 0.000 0.417 76 T N 6.389 120.739 114.554 -0.339 0.000 2.823 76 T HA 0.644 4.995 4.350 0.001 0.000 0.279 76 T C -0.214 174.285 174.700 -0.334 0.000 0.998 76 T CA -0.129 61.801 62.100 -0.282 0.000 0.994 76 T CB 0.996 69.752 68.868 -0.188 0.000 0.960 76 T HN 0.443 nan 8.240 nan 0.000 0.448 77 I N 3.084 123.423 120.570 -0.384 0.000 2.410 77 I HA 0.382 4.553 4.170 0.001 0.000 0.286 77 I C 0.468 176.354 176.117 -0.385 0.000 1.009 77 I CA -0.697 60.284 61.300 -0.531 0.000 1.111 77 I CB 1.498 39.137 38.000 -0.602 0.000 1.262 77 I HN 0.638 nan 8.210 nan 0.000 0.443 78 S N 3.330 118.815 115.700 -0.358 0.000 2.681 78 S HA 0.714 5.185 4.470 0.001 0.000 0.299 78 S C 0.888 175.359 174.600 -0.215 0.000 1.113 78 S CA -0.130 57.930 58.200 -0.232 0.000 1.013 78 S CB 1.675 64.772 63.200 -0.172 0.000 1.076 78 S HN 1.146 nan 8.310 nan 0.000 0.534 79 G N 0.297 109.011 108.800 -0.143 0.000 2.390 79 G HA2 -0.216 3.745 3.960 0.001 0.000 0.299 79 G HA3 -0.216 3.745 3.960 0.001 0.000 0.299 79 G C -0.054 174.779 174.900 -0.112 0.000 1.002 79 G CA 0.088 45.123 45.100 -0.109 0.000 0.979 79 G HN 0.934 nan 8.290 nan 0.000 0.513 80 L N -0.246 120.902 121.223 -0.125 0.000 2.720 80 L HA 0.065 4.406 4.340 0.001 0.000 0.289 80 L C 0.865 177.707 176.870 -0.047 0.000 1.232 80 L CA 1.074 55.853 54.840 -0.102 0.000 0.915 80 L CB 0.126 42.133 42.059 -0.087 0.000 1.184 80 L HN 0.590 nan 8.230 nan 0.000 0.491 81 Q N 2.848 122.640 119.800 -0.014 0.000 2.351 81 Q HA 0.523 4.864 4.340 0.001 0.000 0.273 81 Q C 0.999 177.024 176.000 0.041 0.000 1.077 81 Q CA -0.260 55.552 55.803 0.015 0.000 0.843 81 Q CB 1.548 30.306 28.738 0.034 0.000 1.367 81 Q HN 0.743 nan 8.270 nan 0.000 0.449 82 A N 1.611 124.448 122.820 0.028 0.000 1.940 82 A HA -0.303 4.018 4.320 0.001 0.000 0.221 82 A C 1.477 179.108 177.584 0.079 0.000 1.190 82 A CA 2.356 54.412 52.037 0.032 0.000 0.647 82 A CB -0.448 18.551 19.000 -0.001 0.000 0.821 82 A HN 0.830 nan 8.150 nan 0.000 0.457 83 E N 0.314 120.574 120.200 0.100 0.000 2.347 83 E HA -0.080 4.271 4.350 0.001 0.000 0.196 83 E C 1.020 177.805 176.600 0.307 0.000 1.008 83 E CA 0.923 57.421 56.400 0.164 0.000 0.852 83 E CB -0.165 29.608 29.700 0.122 0.000 0.783 83 E HN 0.590 nan 8.360 nan 0.000 0.505 84 D N 1.108 121.667 120.400 0.265 0.000 2.312 84 D HA -0.112 4.529 4.640 0.001 0.000 0.211 84 D C 0.339 176.828 176.300 0.316 0.000 0.964 84 D CA 0.464 54.674 54.000 0.351 0.000 0.877 84 D CB -0.197 40.745 40.800 0.238 0.000 0.924 84 D HN 0.295 nan 8.370 nan 0.000 0.515 85 E N 0.575 120.904 120.200 0.214 0.000 2.498 85 E HA 0.253 4.604 4.350 0.001 0.000 0.252 85 E C -0.542 176.111 176.600 0.087 0.000 1.025 85 E CA -0.228 56.268 56.400 0.160 0.000 0.938 85 E CB 0.197 29.965 29.700 0.113 0.000 0.947 85 E HN 0.143 nan 8.360 nan 0.000 0.478 86 A N 4.657 127.501 122.820 0.040 0.000 2.415 86 A HA 0.237 4.558 4.320 0.001 0.000 0.294 86 A C -1.582 175.899 177.584 -0.172 0.000 1.019 86 A CA -0.886 51.010 52.037 -0.234 0.000 0.603 86 A CB 0.948 19.523 19.000 -0.708 0.000 1.382 86 A HN 0.625 nan 8.150 nan 0.000 0.483 87 D N -0.219 119.997 120.400 -0.307 0.000 2.181 87 D HA 0.612 5.253 4.640 0.001 0.000 0.248 87 D C -1.545 174.456 176.300 -0.498 0.000 1.020 87 D CA 0.572 54.416 54.000 -0.259 0.000 0.891 87 D CB 1.271 41.952 40.800 -0.198 0.000 1.187 87 D HN 0.389 nan 8.370 nan 0.000 0.443 88 Y N 0.807 120.985 120.300 -0.204 0.000 2.406 88 Y HA 0.331 4.881 4.550 0.001 0.000 0.340 88 Y C -0.793 175.078 175.900 -0.049 0.000 0.975 88 Y CA -0.937 57.195 58.100 0.052 0.000 1.056 88 Y CB 1.534 40.102 38.460 0.181 0.000 1.210 88 Y HN 0.247 nan 8.280 nan 0.000 0.448 89 Y N 1.962 122.606 120.300 0.574 0.000 2.361 89 Y HA 0.499 5.050 4.550 0.001 0.000 0.337 89 Y C 0.291 176.438 175.900 0.411 0.000 0.965 89 Y CA -1.469 56.910 58.100 0.466 0.000 1.091 89 Y CB 1.160 39.873 38.460 0.422 0.000 1.182 89 Y HN 0.786 nan 8.280 nan 0.000 0.450 90 c N 0.496 119.114 118.600 0.031 0.000 2.470 90 c HA 0.729 5.300 4.570 0.001 0.000 0.350 90 c C -0.499 173.658 174.090 0.112 0.000 1.341 90 c CA -0.957 55.074 56.329 -0.497 0.000 2.440 90 c CB 0.517 42.285 42.510 -1.237 0.000 2.295 90 c HN 1.031 nan 8.230 nan 0.000 0.645 91 W N -0.004 121.162 121.300 -0.225 0.000 3.419 91 W HA 0.539 5.200 4.660 0.001 0.000 0.298 91 W C -1.085 175.368 176.519 -0.109 0.000 1.260 91 W CA 0.088 57.321 57.345 -0.187 0.000 1.199 91 W CB 1.160 30.512 29.460 -0.179 0.000 1.349 91 W HN 0.971 nan 8.180 nan 0.000 0.557 92 S N 4.196 119.630 115.700 -0.444 0.000 2.556 92 S HA 0.561 5.032 4.470 0.001 0.000 0.271 92 S C -1.434 172.664 174.600 -0.837 0.000 1.135 92 S CA -0.662 57.295 58.200 -0.406 0.000 0.858 92 S CB 0.696 63.794 63.200 -0.171 0.000 1.114 92 S HN 0.511 nan 8.310 nan 0.000 0.468 93 F N 3.120 122.621 119.950 -0.749 0.000 2.496 93 F HA 0.589 5.117 4.527 0.001 0.000 0.344 93 F C 0.643 175.995 175.800 -0.746 0.000 1.155 93 F CA 0.037 57.492 58.000 -0.909 0.000 1.302 93 F CB 1.025 39.560 39.000 -0.775 0.000 1.159 93 F HN 0.599 nan 8.300 nan 0.000 0.595 94 A N 3.409 125.248 122.820 -1.635 0.000 2.676 94 A HA 0.532 4.853 4.320 0.001 0.000 0.258 94 A C 0.832 177.567 177.584 -1.416 0.000 0.898 94 A CA 0.277 51.534 52.037 -1.301 0.000 1.087 94 A CB -0.525 17.499 19.000 -1.626 0.000 1.214 94 A HN 1.789 nan 8.150 nan 0.000 0.474 95 G N 0.778 108.395 108.800 -1.971 0.000 4.039 95 G HA2 -0.327 3.634 3.960 0.001 0.000 0.220 95 G HA3 -0.327 3.634 3.960 0.001 0.000 0.220 95 G C 1.374 175.884 174.900 -0.651 0.000 1.391 95 G CA 1.094 45.622 45.100 -0.953 0.000 0.920 95 G HN 1.909 nan 8.290 nan 0.000 0.599 96 S N -0.241 115.184 115.700 -0.457 0.000 2.629 96 S HA 0.655 5.126 4.470 0.001 0.000 0.236 96 S C 0.176 174.751 174.600 -0.042 0.000 1.010 96 S CA 0.628 58.749 58.200 -0.130 0.000 0.981 96 S CB 0.096 63.312 63.200 0.028 0.000 0.919 96 S HN 2.046 nan 8.310 nan 0.000 0.514 97 Y N -2.128 117.877 120.300 -0.491 0.000 2.788 97 Y HA 0.769 5.320 4.550 0.002 0.000 0.335 97 Y C -1.838 173.638 175.900 -0.707 0.000 1.287 97 Y CA -2.037 55.837 58.100 -0.377 0.000 1.068 97 Y CB 0.407 38.754 38.460 -0.190 0.000 1.340 97 Y HN -0.064 nan 8.280 nan 0.000 0.449 98 Y N 0.529 120.735 120.300 -0.156 0.000 2.509 98 Y HA 0.713 5.263 4.550 0.001 0.000 0.341 98 Y C -0.803 174.950 175.900 -0.246 0.000 1.038 98 Y CA -1.225 56.623 58.100 -0.420 0.000 1.089 98 Y CB 2.364 40.635 38.460 -0.315 0.000 1.241 98 Y HN 0.648 nan 8.280 nan 0.000 0.468 99 V N 3.837 123.545 119.914 -0.344 0.000 2.733 99 V HA 0.506 4.627 4.120 0.001 0.000 0.306 99 V C -1.477 174.471 176.094 -0.243 0.000 1.084 99 V CA -0.979 61.252 62.300 -0.116 0.000 0.905 99 V CB 0.928 32.759 31.823 0.014 0.000 1.010 99 V HN 0.598 nan 8.190 nan 0.000 0.424 100 F N 4.377 124.371 119.950 0.073 0.000 2.389 100 F HA 0.669 5.197 4.527 0.002 0.000 0.337 100 F C 1.369 177.251 175.800 0.136 0.000 1.112 100 F CA 0.804 58.889 58.000 0.142 0.000 1.192 100 F CB 1.156 40.198 39.000 0.070 0.000 1.185 100 F HN 0.645 nan 8.300 nan 0.000 0.552 101 G N 0.072 109.089 108.800 0.363 0.000 2.651 101 G HA2 0.280 4.241 3.960 0.001 0.000 0.260 101 G HA3 0.280 4.241 3.960 0.001 0.000 0.260 101 G C 0.842 175.958 174.900 0.360 0.000 1.216 101 G CA -0.025 45.237 45.100 0.269 0.000 0.913 101 G HN 0.752 nan 8.290 nan 0.000 0.535 102 T N -2.696 112.009 114.554 0.252 0.000 3.085 102 T HA 0.384 4.735 4.350 0.001 0.000 0.263 102 T C 1.256 176.099 174.700 0.238 0.000 1.127 102 T CA 0.905 63.142 62.100 0.228 0.000 1.103 102 T CB -0.466 68.491 68.868 0.149 0.000 0.921 102 T HN 2.272 nan 8.240 nan 0.000 0.510 103 G N 0.070 108.979 108.800 0.182 0.000 2.785 103 G HA2 0.083 4.044 3.960 0.001 0.000 0.686 103 G HA3 0.083 4.044 3.960 0.001 0.000 0.686 103 G C -0.613 174.259 174.900 -0.047 0.000 1.155 103 G CA -0.595 44.416 45.100 -0.148 0.000 0.760 103 G HN 0.520 nan 8.290 nan 0.000 0.624 104 T N 1.646 116.162 114.554 -0.063 0.000 2.841 104 T HA 0.518 4.869 4.350 0.001 0.000 0.285 104 T C -0.566 174.166 174.700 0.054 0.000 0.991 104 T CA -0.299 61.833 62.100 0.053 0.000 0.966 104 T CB 1.778 70.727 68.868 0.134 0.000 0.962 104 T HN 0.801 nan 8.240 nan 0.000 0.438 105 D N 2.943 123.376 120.400 0.055 0.000 2.316 105 D HA 0.316 4.957 4.640 0.001 0.000 0.245 105 D C -0.503 175.860 176.300 0.105 0.000 1.171 105 D CA -0.296 53.747 54.000 0.072 0.000 0.856 105 D CB 0.718 41.552 40.800 0.058 0.000 1.090 105 D HN 0.149 nan 8.370 nan 0.000 0.476 106 V N 4.461 124.471 119.914 0.161 0.000 2.370 106 V HA 0.366 4.487 4.120 0.001 0.000 0.279 106 V C 0.495 176.662 176.094 0.122 0.000 1.029 106 V CA -0.439 61.945 62.300 0.140 0.000 0.870 106 V CB 1.501 33.423 31.823 0.166 0.000 0.984 106 V HN 0.621 nan 8.190 nan 0.000 0.451 107 T N 4.581 119.190 114.554 0.091 0.000 2.855 107 T HA 0.601 4.952 4.350 0.001 0.000 0.281 107 T C -0.380 174.366 174.700 0.077 0.000 1.007 107 T CA -0.406 61.753 62.100 0.099 0.000 1.009 107 T CB 1.793 70.730 68.868 0.115 0.000 0.983 107 T HN 0.333 nan 8.240 nan 0.000 0.455 108 V N 4.646 124.604 119.914 0.074 0.000 2.417 108 V HA 0.479 4.600 4.120 0.001 0.000 0.291 108 V C 0.063 176.182 176.094 0.042 0.000 1.024 108 V CA -0.662 61.665 62.300 0.045 0.000 0.861 108 V CB 1.029 32.873 31.823 0.035 0.000 0.985 108 V HN 0.723 nan 8.190 nan 0.000 0.436 109 L N 3.293 124.539 121.223 0.039 0.000 2.935 109 L HA 0.841 5.182 4.340 0.001 0.000 0.214 109 L C 1.658 178.532 176.870 0.005 0.000 1.574 109 L CA 0.269 55.141 54.840 0.053 0.000 1.628 109 L CB -0.103 42.008 42.059 0.086 0.000 2.455 109 L HN 0.818 nan 8.230 nan 0.000 0.578 110 G N -0.224 108.590 108.800 0.024 0.000 2.651 110 G HA2 -0.424 3.537 3.960 0.001 0.000 0.315 110 G HA3 -0.424 3.537 3.960 0.001 0.000 0.315 110 G C -0.047 174.795 174.900 -0.095 0.000 1.258 110 G CA 0.851 45.948 45.100 -0.005 0.000 1.002 110 G HN 1.113 nan 8.290 nan 0.000 0.551 111 Q N -1.015 118.702 119.800 -0.137 0.000 3.192 111 Q HA -0.056 4.285 4.340 0.001 0.000 0.031 111 Q C -2.662 173.206 176.000 -0.221 0.000 1.686 111 Q CA 0.719 56.369 55.803 -0.255 0.000 0.259 111 Q CB -0.917 27.534 28.738 -0.478 0.000 0.583 111 Q HN 0.728 nan 8.270 nan 0.000 0.322 112 P HA 0.091 nan 4.420 nan 0.000 0.271 112 P C -0.830 176.536 177.300 0.111 0.000 1.220 112 P CA 0.056 63.161 63.100 0.008 0.000 0.768 112 P CB 0.607 32.317 31.700 0.016 0.000 0.848 113 K N 1.855 122.395 120.400 0.234 0.000 2.511 113 K HA 0.325 4.646 4.320 0.001 0.000 0.280 113 K C 0.140 176.907 176.600 0.280 0.000 1.008 113 K CA 0.369 56.867 56.287 0.351 0.000 1.050 113 K CB 0.106 32.749 32.500 0.239 0.000 0.889 113 K HN 0.516 nan 8.250 nan 0.000 0.484 114 A N 3.801 126.838 122.820 0.362 0.000 2.414 114 A HA 0.308 4.629 4.320 0.001 0.000 0.306 114 A C -0.671 177.072 177.584 0.265 0.000 1.054 114 A CA -0.840 51.349 52.037 0.254 0.000 0.724 114 A CB 1.035 20.160 19.000 0.207 0.000 1.267 114 A HN 0.811 nan 8.150 nan 0.000 0.418 115 N N 2.293 121.099 118.700 0.176 0.000 2.498 115 N HA 0.427 5.168 4.740 0.001 0.000 0.287 115 N C -2.485 173.051 175.510 0.043 0.000 1.097 115 N CA -1.359 51.765 53.050 0.124 0.000 0.973 115 N CB 1.322 39.875 38.487 0.110 0.000 1.153 115 N HN 0.460 nan 8.380 nan 0.000 0.472 116 P HA 0.007 nan 4.420 nan 0.000 0.272 116 P C -0.503 176.796 177.300 -0.001 0.000 1.223 116 P CA -0.166 62.931 63.100 -0.006 0.000 0.784 116 P CB 0.654 32.224 31.700 -0.216 0.000 0.923 117 T N 0.875 115.450 114.554 0.035 0.000 2.743 117 T HA 0.328 4.679 4.350 0.001 0.000 0.293 117 T C -0.306 174.383 174.700 -0.018 0.000 0.945 117 T CA -0.479 61.624 62.100 0.005 0.000 1.030 117 T CB -0.266 68.611 68.868 0.015 0.000 0.912 117 T HN 0.096 nan 8.240 nan 0.000 0.483 118 V N 5.580 125.458 119.914 -0.060 0.000 2.427 118 V HA 0.505 4.626 4.120 0.001 0.000 0.286 118 V C 0.474 176.504 176.094 -0.106 0.000 1.034 118 V CA -0.629 61.615 62.300 -0.094 0.000 0.893 118 V CB 1.657 33.399 31.823 -0.135 0.000 0.982 118 V HN 1.063 nan 8.190 nan 0.000 0.452 119 T N 6.225 120.709 114.554 -0.116 0.000 2.847 119 T HA 0.499 4.850 4.350 0.001 0.000 0.291 119 T C -0.836 173.721 174.700 -0.239 0.000 0.998 119 T CA -0.255 61.730 62.100 -0.192 0.000 0.967 119 T CB 1.182 69.963 68.868 -0.146 0.000 0.954 119 T HN 0.395 nan 8.240 nan 0.000 0.441 120 L N 4.708 125.746 121.223 -0.309 0.000 2.298 120 L HA 0.692 5.033 4.340 0.001 0.000 0.284 120 L C -1.552 175.144 176.870 -0.289 0.000 1.013 120 L CA -0.551 54.169 54.840 -0.201 0.000 0.824 120 L CB 0.092 42.084 42.059 -0.111 0.000 1.221 120 L HN 0.470 nan 8.230 nan 0.000 0.418 121 F N 6.774 126.734 119.950 0.016 0.000 2.422 121 F HA 0.673 5.201 4.527 0.001 0.000 0.333 121 F C -1.848 173.933 175.800 -0.032 0.000 1.095 121 F CA -1.722 56.281 58.000 0.004 0.000 1.038 121 F CB 1.140 40.131 39.000 -0.014 0.000 1.156 121 F HN 0.429 nan 8.300 nan 0.000 0.483 122 P HA 0.332 nan 4.420 nan 0.000 0.284 122 P C -2.824 174.323 177.300 -0.255 0.000 1.292 122 P CA -2.081 60.926 63.100 -0.156 0.000 0.800 122 P CB 0.474 32.197 31.700 0.039 0.000 1.188 123 P HA 0.085 nan 4.420 nan 0.000 0.271 123 P C 0.135 177.313 177.300 -0.204 0.000 1.216 123 P CA 0.182 63.029 63.100 -0.422 0.000 0.776 123 P CB 0.128 31.435 31.700 -0.655 0.000 0.881 124 S N 0.783 116.411 115.700 -0.119 0.000 2.614 124 S HA 0.165 4.636 4.470 0.001 0.000 0.265 124 S C 1.231 175.818 174.600 -0.022 0.000 1.303 124 S CA -0.342 57.830 58.200 -0.048 0.000 1.000 124 S CB 0.407 63.573 63.200 -0.056 0.000 0.935 124 S HN 0.334 nan 8.310 nan 0.000 0.551 125 S N 0.564 116.273 115.700 0.016 0.000 2.368 125 S HA -0.160 4.311 4.470 0.001 0.000 0.225 125 S C 1.754 176.361 174.600 0.011 0.000 1.030 125 S CA 1.339 59.558 58.200 0.031 0.000 0.999 125 S CB -0.635 62.589 63.200 0.041 0.000 0.844 125 S HN 0.879 nan 8.310 nan 0.000 0.459 126 E N 1.005 121.202 120.200 -0.004 0.000 2.118 126 E HA -0.242 4.109 4.350 0.001 0.000 0.195 126 E C 2.134 178.721 176.600 -0.021 0.000 0.992 126 E CA 1.187 57.580 56.400 -0.012 0.000 0.804 126 E CB -0.069 29.619 29.700 -0.019 0.000 0.741 126 E HN 0.639 nan 8.360 nan 0.000 0.458 127 E N 0.149 120.328 120.200 -0.035 0.000 2.046 127 E HA -0.161 4.190 4.350 0.001 0.000 0.190 127 E C 2.326 178.903 176.600 -0.038 0.000 0.982 127 E CA 0.699 57.070 56.400 -0.049 0.000 0.800 127 E CB -0.023 29.629 29.700 -0.080 0.000 0.756 127 E HN 0.285 nan 8.360 nan 0.000 0.449 128 L N 0.865 122.072 121.223 -0.027 0.000 2.083 128 L HA -0.206 4.135 4.340 0.001 0.000 0.209 128 L C 2.753 179.636 176.870 0.021 0.000 1.083 128 L CA 0.888 55.732 54.840 0.006 0.000 0.752 128 L CB -0.335 41.753 42.059 0.048 0.000 0.899 128 L HN 0.209 nan 8.230 nan 0.000 0.433 129 Q N -0.218 119.591 119.800 0.016 0.000 2.226 129 Q HA -0.109 4.232 4.340 0.001 0.000 0.204 129 Q C 2.161 178.164 176.000 0.005 0.000 0.975 129 Q CA 1.443 57.255 55.803 0.014 0.000 0.866 129 Q CB -0.130 28.616 28.738 0.012 0.000 0.915 129 Q HN 0.524 nan 8.270 nan 0.000 0.440 130 A N 0.734 123.550 122.820 -0.005 0.000 2.235 130 A HA -0.043 4.278 4.320 0.001 0.000 0.208 130 A C 0.477 178.055 177.584 -0.011 0.000 1.172 130 A CA 0.081 52.111 52.037 -0.012 0.000 0.786 130 A CB -0.148 18.840 19.000 -0.022 0.000 0.804 130 A HN 0.435 nan 8.150 nan 0.000 0.479 131 N N -0.864 117.835 118.700 -0.003 0.000 2.747 131 N HA -0.121 4.620 4.740 0.001 0.000 0.249 131 N C -0.660 174.843 175.510 -0.011 0.000 1.107 131 N CA 1.219 54.270 53.050 0.001 0.000 0.707 131 N CB -0.465 38.025 38.487 0.005 0.000 1.054 131 N HN 0.537 nan 8.380 nan 0.000 0.555 132 K N -0.115 120.268 120.400 -0.028 0.000 2.433 132 K HA 0.839 5.160 4.320 0.001 0.000 0.252 132 K C -0.653 175.897 176.600 -0.084 0.000 1.015 132 K CA -0.527 55.729 56.287 -0.052 0.000 0.860 132 K CB 2.350 34.814 32.500 -0.060 0.000 1.359 132 K HN 0.101 nan 8.250 nan 0.000 0.452 133 A N 0.779 123.523 122.820 -0.127 0.000 2.456 133 A HA 0.553 4.873 4.320 0.001 0.000 0.288 133 A C -1.252 176.179 177.584 -0.256 0.000 1.042 133 A CA -0.560 51.338 52.037 -0.232 0.000 0.738 133 A CB 1.232 20.068 19.000 -0.274 0.000 1.266 133 A HN 0.468 nan 8.150 nan 0.000 0.407 134 T N 2.895 117.291 114.554 -0.263 0.000 2.890 134 T HA 0.516 4.867 4.350 0.001 0.000 0.295 134 T C -0.714 173.851 174.700 -0.226 0.000 0.993 134 T CA -0.315 61.667 62.100 -0.197 0.000 0.979 134 T CB 0.822 69.659 68.868 -0.051 0.000 0.967 134 T HN 0.409 nan 8.240 nan 0.000 0.441 135 L N 3.469 124.522 121.223 -0.283 0.000 2.290 135 L HA 0.494 4.835 4.340 0.001 0.000 0.284 135 L C -0.208 176.668 176.870 0.010 0.000 1.078 135 L CA -0.233 54.510 54.840 -0.162 0.000 0.815 135 L CB 1.163 43.084 42.059 -0.230 0.000 1.162 135 L HN 0.432 nan 8.230 nan 0.000 0.435 136 V N 2.881 122.857 119.914 0.103 0.000 2.350 136 V HA 0.260 4.381 4.120 0.001 0.000 0.285 136 V C -0.431 175.712 176.094 0.081 0.000 1.014 136 V CA -0.601 61.688 62.300 -0.019 0.000 0.831 136 V CB 1.523 33.359 31.823 0.023 0.000 1.000 136 V HN 0.842 nan 8.190 nan 0.000 0.433 137 c N 7.682 126.301 118.600 0.033 0.000 2.239 137 c HA 0.642 5.213 4.570 0.001 0.000 0.323 137 c C -0.123 173.917 174.090 -0.083 0.000 1.205 137 c CA -0.570 55.734 56.329 -0.043 0.000 1.584 137 c CB -0.915 41.501 42.510 -0.156 0.000 2.201 137 c HN 0.830 nan 8.230 nan 0.000 0.475 138 L N 7.374 128.570 121.223 -0.044 0.000 2.272 138 L HA 0.598 4.938 4.340 0.001 0.000 0.289 138 L C -0.413 176.461 176.870 0.007 0.000 1.032 138 L CA -0.268 54.574 54.840 0.003 0.000 0.810 138 L CB 1.194 43.292 42.059 0.064 0.000 1.205 138 L HN 0.536 nan 8.230 nan 0.000 0.422 139 I N 3.004 123.606 120.570 0.054 0.000 2.410 139 I HA 0.446 4.617 4.170 0.001 0.000 0.286 139 I C -0.035 176.238 176.117 0.259 0.000 1.009 139 I CA -0.046 61.300 61.300 0.076 0.000 1.111 139 I CB 1.801 39.782 38.000 -0.032 0.000 1.262 139 I HN 0.625 nan 8.210 nan 0.000 0.443 140 S N 2.604 118.446 115.700 0.237 0.000 2.697 140 S HA 0.509 4.980 4.470 0.001 0.000 0.289 140 S C -0.600 174.141 174.600 0.236 0.000 1.149 140 S CA -0.800 57.542 58.200 0.237 0.000 0.850 140 S CB 1.953 65.223 63.200 0.117 0.000 1.151 140 S HN 0.693 nan 8.310 nan 0.000 0.491 141 D N 0.413 120.882 120.400 0.114 0.000 2.689 141 D HA -0.141 4.500 4.640 0.001 0.000 0.237 141 D C -0.516 175.880 176.300 0.160 0.000 1.148 141 D CA 1.331 55.382 54.000 0.086 0.000 0.656 141 D CB -1.720 39.126 40.800 0.076 0.000 1.050 141 D HN 0.585 nan 8.370 nan 0.000 0.426 142 F N -1.109 118.867 119.950 0.043 0.000 2.522 142 F HA 0.733 5.261 4.527 0.002 0.000 0.324 142 F C -0.811 175.108 175.800 0.197 0.000 1.077 142 F CA -1.450 56.526 58.000 -0.041 0.000 0.944 142 F CB 1.494 40.254 39.000 -0.400 0.000 1.175 142 F HN -0.104 nan 8.300 nan 0.000 0.468 143 Y N 3.330 123.794 120.300 0.272 0.000 2.441 143 Y HA 0.555 5.106 4.550 0.002 0.000 0.334 143 Y C -2.841 173.333 175.900 0.456 0.000 1.061 143 Y CA -2.402 55.893 58.100 0.325 0.000 1.032 143 Y CB 2.458 41.052 38.460 0.224 0.000 1.266 143 Y HN 0.450 nan 8.280 nan 0.000 0.441 144 P HA 0.194 nan 4.420 nan 0.000 0.291 144 P C -0.246 176.808 177.300 -0.410 0.000 1.287 144 P CA 0.078 62.641 63.100 -0.894 0.000 0.767 144 P CB 0.626 32.007 31.700 -0.532 0.000 1.290 145 G N -1.308 107.002 108.800 -0.817 0.000 4.464 145 G HA2 0.533 4.494 3.960 0.001 0.000 0.297 145 G HA3 0.533 4.494 3.960 0.001 0.000 0.297 145 G C -0.644 174.081 174.900 -0.291 0.000 1.342 145 G CA -0.060 44.373 45.100 -1.112 0.000 1.335 145 G HN 0.585 nan 8.290 nan 0.000 0.609 146 A N 0.320 123.166 122.820 0.044 0.000 2.408 146 A HA 0.814 5.135 4.320 0.001 0.000 0.295 146 A C -0.642 176.986 177.584 0.073 0.000 1.040 146 A CA -0.579 51.484 52.037 0.044 0.000 0.707 146 A CB 1.733 20.715 19.000 -0.031 0.000 1.235 146 A HN 1.240 nan 8.150 nan 0.000 0.418 147 V N -1.025 118.859 119.914 -0.051 0.000 3.114 147 V HA 0.920 5.041 4.120 0.001 0.000 0.308 147 V C -0.393 175.635 176.094 -0.111 0.000 1.168 147 V CA -0.652 61.539 62.300 -0.181 0.000 1.015 147 V CB 1.587 33.095 31.823 -0.524 0.000 1.050 147 V HN 0.761 nan 8.190 nan 0.000 0.433 148 T N 1.759 116.245 114.554 -0.114 0.000 2.812 148 T HA 0.671 5.022 4.350 0.001 0.000 0.282 148 T C -0.651 173.986 174.700 -0.105 0.000 0.990 148 T CA -0.328 61.725 62.100 -0.078 0.000 0.960 148 T CB 1.550 70.385 68.868 -0.053 0.000 0.948 148 T HN 0.729 nan 8.240 nan 0.000 0.438 149 V N 2.889 122.755 119.914 -0.080 0.000 2.435 149 V HA 0.814 4.935 4.120 0.001 0.000 0.290 149 V C 0.107 176.158 176.094 -0.072 0.000 1.030 149 V CA -0.791 61.434 62.300 -0.125 0.000 0.881 149 V CB 1.351 33.112 31.823 -0.103 0.000 0.983 149 V HN 1.048 nan 8.190 nan 0.000 0.445 150 A N 4.420 127.157 122.820 -0.138 0.000 2.355 150 A HA 0.816 5.137 4.320 0.001 0.000 0.317 150 A C -1.411 176.100 177.584 -0.122 0.000 1.094 150 A CA -0.555 51.454 52.037 -0.047 0.000 0.764 150 A CB 0.842 19.822 19.000 -0.033 0.000 1.230 150 A HN 0.798 nan 8.150 nan 0.000 0.448 151 W N 1.286 122.600 121.300 0.023 0.000 2.516 151 W HA 0.643 5.304 4.660 0.001 0.000 0.343 151 W C 0.269 176.817 176.519 0.050 0.000 1.094 151 W CA -0.145 57.230 57.345 0.049 0.000 1.250 151 W CB 1.728 31.229 29.460 0.069 0.000 1.308 151 W HN 0.544 nan 8.180 nan 0.000 0.588 152 K N 1.496 122.093 120.400 0.328 0.000 2.426 152 K HA 0.793 5.114 4.320 0.001 0.000 0.251 152 K C -1.205 175.436 176.600 0.069 0.000 0.941 152 K CA -1.088 55.289 56.287 0.150 0.000 0.808 152 K CB 2.191 34.724 32.500 0.054 0.000 1.265 152 K HN 0.422 nan 8.250 nan 0.000 0.432 153 A N 2.817 125.530 122.820 -0.177 0.000 2.319 153 A HA 0.482 4.803 4.320 0.001 0.000 0.310 153 A C -0.286 177.104 177.584 -0.324 0.000 1.152 153 A CA -0.438 51.183 52.037 -0.693 0.000 0.783 153 A CB 0.435 18.857 19.000 -0.964 0.000 1.184 153 A HN 0.877 nan 8.150 nan 0.000 0.474 154 D N 1.781 122.017 120.400 -0.274 0.000 3.750 154 D HA -0.301 4.340 4.640 0.001 0.000 0.149 154 D C 1.621 177.888 176.300 -0.054 0.000 0.867 154 D CA 2.544 56.493 54.000 -0.085 0.000 1.010 154 D CB -1.137 39.669 40.800 0.011 0.000 0.462 154 D HN 0.887 nan 8.370 nan 0.000 0.436 155 G N -0.164 108.622 108.800 -0.022 0.000 2.446 155 G HA2 -0.069 3.892 3.960 0.001 0.000 0.217 155 G HA3 -0.069 3.892 3.960 0.001 0.000 0.217 155 G C 0.691 175.583 174.900 -0.013 0.000 1.168 155 G CA 1.604 46.695 45.100 -0.014 0.000 0.771 155 G HN 0.388 nan 8.290 nan 0.000 0.551 156 S N 0.941 116.634 115.700 -0.011 0.000 2.608 156 S HA 0.537 5.008 4.470 0.001 0.000 0.291 156 S C -2.528 172.082 174.600 0.017 0.000 1.146 156 S CA -1.027 57.178 58.200 0.008 0.000 1.043 156 S CB 2.083 65.296 63.200 0.021 0.000 1.037 156 S HN -0.028 nan 8.310 nan 0.000 0.520 157 P HA 0.179 nan 4.420 nan 0.000 0.269 157 P C -1.158 176.195 177.300 0.089 0.000 1.209 157 P CA -0.259 62.884 63.100 0.072 0.000 0.776 157 P CB 0.470 32.206 31.700 0.061 0.000 0.876 158 V N 3.643 123.641 119.914 0.141 0.000 2.447 158 V HA 0.258 4.379 4.120 0.001 0.000 0.292 158 V C 0.365 176.535 176.094 0.127 0.000 1.021 158 V CA -0.298 62.079 62.300 0.129 0.000 0.850 158 V CB 1.105 33.020 31.823 0.155 0.000 1.005 158 V HN 0.444 nan 8.190 nan 0.000 0.426 159 K N 4.761 125.212 120.400 0.084 0.000 2.360 159 K HA 0.463 4.784 4.320 0.001 0.000 0.196 159 K C 0.666 177.287 176.600 0.035 0.000 1.049 159 K CA 0.468 56.799 56.287 0.074 0.000 1.049 159 K CB 1.271 33.811 32.500 0.067 0.000 0.881 159 K HN 0.711 nan 8.250 nan 0.000 0.542 160 A N 0.932 123.763 122.820 0.020 0.000 2.363 160 A HA 0.509 4.830 4.320 0.001 0.000 0.270 160 A C 0.951 178.507 177.584 -0.047 0.000 1.121 160 A CA 0.439 52.475 52.037 -0.003 0.000 0.800 160 A CB 0.004 19.009 19.000 0.009 0.000 1.052 160 A HN 0.422 nan 8.150 nan 0.000 0.493 161 G N 0.976 109.744 108.800 -0.054 0.000 2.160 161 G HA2 -0.111 3.850 3.960 0.001 0.000 0.244 161 G HA3 -0.111 3.850 3.960 0.001 0.000 0.244 161 G C -0.027 174.789 174.900 -0.140 0.000 1.022 161 G CA 0.152 45.197 45.100 -0.092 0.000 0.741 161 G HN 1.359 nan 8.290 nan 0.000 0.508 162 V N 0.848 120.703 119.914 -0.098 0.000 2.394 162 V HA 0.559 4.679 4.120 0.001 0.000 0.282 162 V C 0.002 176.109 176.094 0.022 0.000 1.031 162 V CA -0.682 61.569 62.300 -0.082 0.000 0.881 162 V CB 1.701 33.520 31.823 -0.006 0.000 0.982 162 V HN 0.323 nan 8.190 nan 0.000 0.451 163 E N 2.966 123.210 120.200 0.074 0.000 2.191 163 E HA 0.520 4.871 4.350 0.001 0.000 0.263 163 E C -0.882 175.849 176.600 0.219 0.000 0.881 163 E CA -0.417 56.054 56.400 0.118 0.000 0.757 163 E CB 2.344 32.086 29.700 0.070 0.000 1.147 163 E HN 0.631 nan 8.360 nan 0.000 0.414 164 T N 1.441 116.104 114.554 0.182 0.000 2.848 164 T HA 0.324 4.675 4.350 0.001 0.000 0.285 164 T C 0.364 175.160 174.700 0.161 0.000 0.995 164 T CA -0.758 61.460 62.100 0.196 0.000 0.970 164 T CB 1.563 70.533 68.868 0.169 0.000 0.976 164 T HN 0.515 nan 8.240 nan 0.000 0.441 165 T N 0.903 115.564 114.554 0.178 0.000 2.754 165 T HA 0.465 4.816 4.350 0.001 0.000 0.286 165 T C 0.162 174.944 174.700 0.137 0.000 0.997 165 T CA -0.761 61.430 62.100 0.152 0.000 0.982 165 T CB 0.558 69.526 68.868 0.167 0.000 1.027 165 T HN 0.215 nan 8.240 nan 0.000 0.529 166 K N 1.736 122.211 120.400 0.125 0.000 2.144 166 K HA 0.435 4.756 4.320 0.001 0.000 0.270 166 K C -2.452 174.247 176.600 0.165 0.000 1.005 166 K CA -2.250 54.112 56.287 0.124 0.000 0.932 166 K CB 0.859 33.420 32.500 0.102 0.000 1.021 166 K HN 0.493 nan 8.250 nan 0.000 0.462 167 P HA 0.111 nan 4.420 nan 0.000 0.269 167 P C -1.039 176.436 177.300 0.291 0.000 1.209 167 P CA 0.029 63.290 63.100 0.268 0.000 0.776 167 P CB 0.644 32.492 31.700 0.246 0.000 0.876 168 S N 1.059 116.918 115.700 0.266 0.000 2.549 168 S HA 0.432 4.903 4.470 0.001 0.000 0.280 168 S C -0.660 173.906 174.600 -0.057 0.000 1.109 168 S CA -0.935 57.356 58.200 0.151 0.000 0.905 168 S CB 1.462 64.708 63.200 0.078 0.000 1.081 168 S HN 0.185 nan 8.310 nan 0.000 0.477 169 K N 2.087 122.313 120.400 -0.290 0.000 2.379 169 K HA 0.203 4.524 4.320 0.001 0.000 0.284 169 K C 0.332 176.784 176.600 -0.247 0.000 1.044 169 K CA 0.103 56.071 56.287 -0.532 0.000 0.974 169 K CB 0.234 32.456 32.500 -0.463 0.000 0.962 169 K HN 0.546 nan 8.250 nan 0.000 0.474 170 Q N 1.208 120.875 119.800 -0.222 0.000 2.247 170 Q HA 0.141 4.482 4.340 0.001 0.000 0.184 170 Q C 1.413 177.350 176.000 -0.105 0.000 1.067 170 Q CA -0.116 55.617 55.803 -0.116 0.000 1.115 170 Q CB 0.163 28.850 28.738 -0.084 0.000 1.147 170 Q HN 0.694 nan 8.270 nan 0.000 0.599 171 S N 1.301 116.960 115.700 -0.069 0.000 2.426 171 S HA -0.314 4.157 4.470 0.001 0.000 0.259 171 S C 1.130 175.684 174.600 -0.078 0.000 1.096 171 S CA 2.495 60.657 58.200 -0.064 0.000 1.219 171 S CB -0.901 62.269 63.200 -0.051 0.000 1.124 171 S HN 0.813 nan 8.310 nan 0.000 0.436 172 N N 1.173 119.823 118.700 -0.083 0.000 2.322 172 N HA 0.213 4.954 4.740 0.001 0.000 0.216 172 N C 0.098 175.547 175.510 -0.102 0.000 1.144 172 N CA 0.535 53.538 53.050 -0.078 0.000 0.830 172 N CB -1.297 37.154 38.487 -0.060 0.000 1.034 172 N HN 0.800 nan 8.380 nan 0.000 0.484 173 N N -1.715 116.899 118.700 -0.143 0.000 2.765 173 N HA -0.260 4.481 4.740 0.001 0.000 0.248 173 N C -0.882 174.500 175.510 -0.213 0.000 1.063 173 N CA 0.845 53.774 53.050 -0.203 0.000 0.862 173 N CB -0.856 37.565 38.487 -0.109 0.000 1.145 173 N HN 0.431 nan 8.380 nan 0.000 0.581 174 K N 0.575 120.882 120.400 -0.155 0.000 2.218 174 K HA 0.264 4.585 4.320 0.001 0.000 0.276 174 K C -0.425 176.015 176.600 -0.266 0.000 1.022 174 K CA -0.251 55.981 56.287 -0.090 0.000 0.946 174 K CB 0.489 32.973 32.500 -0.027 0.000 1.000 174 K HN 0.044 nan 8.250 nan 0.000 0.468 175 Y N 0.718 120.793 120.300 -0.375 0.000 2.301 175 Y HA 0.404 4.955 4.550 0.002 0.000 0.325 175 Y C 0.413 175.862 175.900 -0.751 0.000 1.203 175 Y CA -0.385 57.312 58.100 -0.672 0.000 1.255 175 Y CB 1.420 39.224 38.460 -1.094 0.000 1.232 175 Y HN 0.537 nan 8.280 nan 0.000 0.501 176 A N 1.397 124.104 122.820 -0.189 0.000 2.414 176 A HA 0.937 5.258 4.320 0.001 0.000 0.306 176 A C -1.189 176.539 177.584 0.241 0.000 1.054 176 A CA -0.253 51.833 52.037 0.083 0.000 0.724 176 A CB 1.122 20.163 19.000 0.068 0.000 1.267 176 A HN 0.867 nan 8.150 nan 0.000 0.418 177 A N 0.717 123.766 122.820 0.382 0.000 2.530 177 A HA 0.955 5.276 4.320 0.001 0.000 0.288 177 A C -0.340 177.345 177.584 0.170 0.000 1.172 177 A CA -0.392 51.806 52.037 0.268 0.000 0.733 177 A CB 1.390 20.569 19.000 0.297 0.000 1.320 177 A HN 1.435 nan 8.150 nan 0.000 0.419 178 S N -0.431 115.354 115.700 0.143 0.000 2.569 178 S HA 0.800 5.271 4.470 0.001 0.000 0.280 178 S C -0.585 174.062 174.600 0.078 0.000 1.111 178 S CA -0.622 57.613 58.200 0.058 0.000 0.887 178 S CB 1.748 64.991 63.200 0.072 0.000 1.095 178 S HN 0.964 nan 8.310 nan 0.000 0.476 179 S N 0.507 116.196 115.700 -0.020 0.000 2.536 179 S HA 0.736 5.207 4.470 0.001 0.000 0.287 179 S C -2.064 172.556 174.600 0.034 0.000 1.101 179 S CA -0.502 57.796 58.200 0.163 0.000 0.950 179 S CB 0.558 63.959 63.200 0.335 0.000 1.056 179 S HN 0.566 nan 8.310 nan 0.000 0.481 180 Y N 2.851 123.267 120.300 0.192 0.000 2.331 180 Y HA 0.587 5.138 4.550 0.001 0.000 0.334 180 Y C -0.498 175.226 175.900 -0.294 0.000 0.960 180 Y CA -0.849 57.248 58.100 -0.006 0.000 1.130 180 Y CB 1.619 40.062 38.460 -0.027 0.000 1.164 180 Y HN 0.487 nan 8.280 nan 0.000 0.458 181 L N 3.496 124.402 121.223 -0.529 0.000 2.294 181 L HA 0.584 4.925 4.340 0.001 0.000 0.283 181 L C -0.591 176.002 176.870 -0.462 0.000 1.015 181 L CA -0.265 54.085 54.840 -0.818 0.000 0.831 181 L CB 0.946 42.032 42.059 -1.621 0.000 1.217 181 L HN 0.492 nan 8.230 nan 0.000 0.420 182 S N 6.200 121.721 115.700 -0.299 0.000 2.452 182 S HA 0.705 5.176 4.470 0.001 0.000 0.284 182 S C -0.199 174.281 174.600 -0.201 0.000 1.171 182 S CA -0.435 57.639 58.200 -0.210 0.000 1.064 182 S CB 0.653 63.771 63.200 -0.136 0.000 0.967 182 S HN 0.558 nan 8.310 nan 0.000 0.484 183 L N 1.855 122.962 121.223 -0.193 0.000 2.257 183 L HA 0.623 4.964 4.340 0.001 0.000 0.257 183 L C 0.616 177.452 176.870 -0.057 0.000 1.033 183 L CA -0.983 53.784 54.840 -0.122 0.000 0.835 183 L CB 2.101 44.058 42.059 -0.169 0.000 1.398 183 L HN 0.624 nan 8.230 nan 0.000 0.429 184 T N -3.351 111.211 114.554 0.012 0.000 2.922 184 T HA 0.302 4.653 4.350 0.001 0.000 0.285 184 T C -2.118 172.639 174.700 0.095 0.000 1.005 184 T CA -1.772 60.351 62.100 0.037 0.000 1.061 184 T CB 1.498 70.396 68.868 0.049 0.000 1.007 184 T HN 0.285 nan 8.240 nan 0.000 0.502 185 P HA -0.156 nan 4.420 nan 0.000 0.218 185 P C 1.448 178.875 177.300 0.212 0.000 1.146 185 P CA 1.011 64.211 63.100 0.167 0.000 0.813 185 P CB 0.111 31.876 31.700 0.108 0.000 0.778 186 E N 0.212 120.501 120.200 0.149 0.000 2.190 186 E HA -0.145 4.206 4.350 0.001 0.000 0.191 186 E C 1.825 178.523 176.600 0.164 0.000 0.978 186 E CA 0.762 57.238 56.400 0.127 0.000 0.839 186 E CB -1.002 28.746 29.700 0.079 0.000 0.787 186 E HN 0.490 nan 8.360 nan 0.000 0.473 187 Q N 0.283 120.207 119.800 0.208 0.000 2.230 187 Q HA -0.070 4.271 4.340 0.001 0.000 0.202 187 Q C 2.086 178.389 176.000 0.505 0.000 0.963 187 Q CA 0.777 56.767 55.803 0.312 0.000 0.866 187 Q CB -0.679 28.228 28.738 0.282 0.000 0.931 187 Q HN 0.466 nan 8.270 nan 0.000 0.452 188 W N 2.152 123.569 121.300 0.195 0.000 2.379 188 W HA -0.089 4.571 4.660 0.001 0.000 0.307 188 W C 1.010 177.688 176.519 0.265 0.000 1.200 188 W CA 0.977 58.446 57.345 0.206 0.000 1.297 188 W CB 0.133 29.606 29.460 0.022 0.000 1.140 188 W HN 0.019 nan 8.180 nan 0.000 0.507 189 K N 0.878 121.305 120.400 0.046 0.000 2.280 189 K HA -0.065 4.256 4.320 0.001 0.000 0.202 189 K C 1.970 178.527 176.600 -0.072 0.000 1.047 189 K CA 1.304 57.527 56.287 -0.107 0.000 0.942 189 K CB -0.619 31.883 32.500 0.003 0.000 0.739 189 K HN -0.035 nan 8.250 nan 0.000 0.457 190 S N -0.271 115.441 115.700 0.020 0.000 2.575 190 S HA 0.074 4.545 4.470 0.001 0.000 0.215 190 S C -0.310 174.092 174.600 -0.330 0.000 0.966 190 S CA -0.063 58.067 58.200 -0.117 0.000 0.911 190 S CB -0.089 63.038 63.200 -0.122 0.000 0.780 190 S HN 0.337 nan 8.310 nan 0.000 0.514 191 H N -0.346 118.684 119.070 -0.066 0.000 2.710 191 H HA 0.473 5.030 4.556 0.002 0.000 0.361 191 H C 0.960 176.181 175.328 -0.179 0.000 1.175 191 H CA -0.881 55.082 56.048 -0.141 0.000 1.206 191 H CB 0.885 30.485 29.762 -0.270 0.000 1.750 191 H HN -0.097 nan 8.280 nan 0.000 0.553 192 R N 0.408 120.885 120.500 -0.039 0.000 2.075 192 R HA 0.094 4.435 4.340 0.001 0.000 0.226 192 R C -0.035 176.221 176.300 -0.073 0.000 1.114 192 R CA 1.110 57.167 56.100 -0.071 0.000 0.972 192 R CB 0.223 30.492 30.300 -0.051 0.000 0.869 192 R HN 0.566 nan 8.270 nan 0.000 0.437 193 S N -1.144 114.518 115.700 -0.064 0.000 2.550 193 S HA 0.457 4.927 4.470 0.001 0.000 0.270 193 S C -1.426 173.124 174.600 -0.083 0.000 1.145 193 S CA -1.041 57.151 58.200 -0.012 0.000 0.852 193 S CB 1.311 64.517 63.200 0.011 0.000 1.119 193 S HN 0.087 nan 8.310 nan 0.000 0.465 194 Y N 0.740 121.146 120.300 0.177 0.000 2.409 194 Y HA 0.709 5.260 4.550 0.001 0.000 0.339 194 Y C 0.482 176.504 175.900 0.203 0.000 1.033 194 Y CA -0.352 57.886 58.100 0.231 0.000 1.094 194 Y CB 2.573 41.264 38.460 0.384 0.000 1.210 194 Y HN 0.822 nan 8.280 nan 0.000 0.456 195 S N 1.239 117.124 115.700 0.309 0.000 2.536 195 S HA 0.465 4.936 4.470 0.001 0.000 0.298 195 S C -1.393 173.174 174.600 -0.055 0.000 1.083 195 S CA -0.701 57.568 58.200 0.116 0.000 0.995 195 S CB 1.583 64.798 63.200 0.025 0.000 1.058 195 S HN 0.744 nan 8.310 nan 0.000 0.488 196 c N 3.411 121.802 118.600 -0.348 0.000 2.281 196 c HA 0.616 5.187 4.570 0.001 0.000 0.323 196 c C -0.378 173.438 174.090 -0.458 0.000 1.270 196 c CA -0.306 55.538 56.329 -0.810 0.000 1.559 196 c CB -0.199 41.750 42.510 -0.935 0.000 2.239 196 c HN 0.916 nan 8.230 nan 0.000 0.488 197 Q N 5.183 124.734 119.800 -0.415 0.000 2.327 197 Q HA 0.610 4.951 4.340 0.001 0.000 0.270 197 Q C -1.706 174.148 176.000 -0.244 0.000 1.022 197 Q CA -0.360 55.294 55.803 -0.248 0.000 0.773 197 Q CB 1.637 30.280 28.738 -0.158 0.000 1.251 197 Q HN 0.685 nan 8.270 nan 0.000 0.457 198 V N 3.983 123.768 119.914 -0.215 0.000 2.384 198 V HA 0.393 4.514 4.120 0.001 0.000 0.287 198 V C -0.230 175.773 176.094 -0.151 0.000 1.020 198 V CA -0.394 61.782 62.300 -0.208 0.000 0.850 198 V CB 1.712 33.389 31.823 -0.243 0.000 0.987 198 V HN 0.820 nan 8.190 nan 0.000 0.436 199 T N 4.595 119.073 114.554 -0.126 0.000 2.829 199 T HA 0.484 4.835 4.350 0.001 0.000 0.282 199 T C -0.599 174.072 174.700 -0.047 0.000 0.990 199 T CA -0.327 61.726 62.100 -0.078 0.000 1.028 199 T CB 0.725 69.553 68.868 -0.066 0.000 0.951 199 T HN 0.759 nan 8.240 nan 0.000 0.460 200 H N 2.255 121.237 119.070 -0.146 0.000 2.877 200 H HA 0.125 4.682 4.556 0.001 0.000 0.347 200 H C -0.618 174.663 175.328 -0.078 0.000 1.042 200 H CA -0.582 55.382 56.048 -0.139 0.000 1.276 200 H CB 1.002 30.666 29.762 -0.164 0.000 1.681 200 H HN 0.728 nan 8.280 nan 0.000 0.521 201 E N 3.522 123.512 120.200 -0.350 0.000 2.160 201 E HA -0.239 4.112 4.350 0.001 0.000 0.180 201 E C 1.064 177.587 176.600 -0.129 0.000 1.452 201 E CA 1.096 57.338 56.400 -0.264 0.000 0.683 201 E CB -1.736 27.766 29.700 -0.329 0.000 1.072 201 E HN 1.100 nan 8.360 nan 0.000 0.332 202 G N 1.038 109.783 108.800 -0.090 0.000 2.238 202 G HA2 -0.405 3.556 3.960 0.001 0.000 0.270 202 G HA3 -0.405 3.556 3.960 0.001 0.000 0.270 202 G C 0.200 175.075 174.900 -0.042 0.000 0.977 202 G CA 0.807 45.873 45.100 -0.057 0.000 0.639 202 G HN 0.507 nan 8.290 nan 0.000 0.544 203 N N 1.123 119.802 118.700 -0.035 0.000 2.420 203 N HA 0.457 5.198 4.740 0.001 0.000 0.249 203 N C -0.412 175.084 175.510 -0.024 0.000 1.033 203 N CA 0.001 53.040 53.050 -0.018 0.000 0.944 203 N CB 0.895 39.384 38.487 0.004 0.000 1.113 203 N HN 0.082 nan 8.380 nan 0.000 0.502 204 T N 2.076 116.609 114.554 -0.035 0.000 2.771 204 T HA 0.251 4.602 4.350 0.001 0.000 0.291 204 T C -0.219 174.448 174.700 -0.056 0.000 0.954 204 T CA -0.233 61.836 62.100 -0.052 0.000 1.045 204 T CB 0.937 69.773 68.868 -0.053 0.000 0.917 204 T HN 0.023 nan 8.240 nan 0.000 0.484 205 V N 3.947 123.815 119.914 -0.077 0.000 2.513 205 V HA 0.524 4.644 4.120 0.001 0.000 0.299 205 V C -0.172 175.858 176.094 -0.107 0.000 1.035 205 V CA -0.656 61.595 62.300 -0.081 0.000 0.889 205 V CB 1.959 33.734 31.823 -0.079 0.000 0.988 205 V HN 0.880 nan 8.190 nan 0.000 0.440 206 E N 4.244 124.387 120.200 -0.094 0.000 2.266 206 E HA 0.588 4.939 4.350 0.001 0.000 0.268 206 E C -1.280 175.261 176.600 -0.099 0.000 0.879 206 E CA -0.806 55.530 56.400 -0.107 0.000 0.762 206 E CB 1.534 31.185 29.700 -0.082 0.000 1.199 206 E HN 0.410 nan 8.360 nan 0.000 0.422 207 K N 1.624 121.952 120.400 -0.120 0.000 2.385 207 K HA 0.569 4.890 4.320 0.001 0.000 0.248 207 K C -1.256 175.309 176.600 -0.058 0.000 0.955 207 K CA -0.822 55.408 56.287 -0.095 0.000 0.816 207 K CB 2.236 34.660 32.500 -0.128 0.000 1.250 207 K HN 0.550 nan 8.250 nan 0.000 0.434 208 T N 0.716 115.265 114.554 -0.008 0.000 2.991 208 T HA 0.449 4.800 4.350 0.001 0.000 0.303 208 T C -0.777 173.988 174.700 0.109 0.000 1.015 208 T CA -0.682 61.453 62.100 0.058 0.000 1.007 208 T CB 1.352 70.243 68.868 0.038 0.000 1.034 208 T HN 0.382 nan 8.240 nan 0.000 0.446 209 V N 0.282 120.329 119.914 0.222 0.000 3.113 209 V HA 1.112 5.232 4.120 0.001 0.000 0.316 209 V C -0.597 175.718 176.094 0.368 0.000 1.125 209 V CA -1.196 61.285 62.300 0.300 0.000 1.026 209 V CB 1.550 33.593 31.823 0.366 0.000 1.080 209 V HN 1.188 nan 8.190 nan 0.000 0.444 210 A N 1.643 124.663 122.820 0.333 0.000 2.604 210 A HA 0.848 5.169 4.320 0.001 0.000 0.295 210 A C -2.288 175.281 177.584 -0.025 0.000 1.067 210 A CA -0.880 51.187 52.037 0.050 0.000 0.683 210 A CB 0.914 19.921 19.000 0.012 0.000 1.281 210 A HN 0.633 nan 8.150 nan 0.000 0.407 211 P HA -0.077 nan 4.420 nan 0.000 0.214 211 P C 0.682 177.996 177.300 0.024 0.000 1.169 211 P CA 3.116 66.059 63.100 -0.262 0.000 0.908 211 P CB -0.057 31.355 31.700 -0.479 0.000 0.791 212 T N 0.000 114.549 114.554 -0.008 0.000 3.816 212 T HA 0.000 4.351 4.350 0.001 0.000 0.228 212 T CA 0.000 62.115 62.100 0.026 0.000 1.349 212 T CB 0.000 68.908 68.868 0.067 0.000 0.612 212 T HN 0.000 nan 8.240 nan 0.000 0.658