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 2whz_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.100 176.117 -0.028 0.000 1.063 1 I CA 0.000 61.237 61.300 -0.104 0.000 1.566 1 I CB 0.000 37.777 38.000 -0.372 0.000 1.214 2 T N 3.814 118.346 114.554 -0.037 0.000 2.856 2 T HA 0.744 5.094 4.350 -0.000 0.000 0.292 2 T C 0.074 174.761 174.700 -0.021 0.000 0.980 2 T CA 0.425 62.518 62.100 -0.011 0.000 1.091 2 T CB 1.187 70.049 68.868 -0.009 0.000 0.936 2 T HN 0.942 nan 8.240 nan 0.000 0.503 3 G N 1.238 110.042 108.800 0.006 0.000 2.348 3 G HA2 0.484 4.444 3.960 -0.000 0.000 0.296 3 G HA3 0.484 4.444 3.960 -0.000 0.000 0.296 3 G C -1.164 173.772 174.900 0.060 0.000 1.258 3 G CA -0.552 44.559 45.100 0.018 0.000 0.868 3 G HN 0.707 nan 8.290 nan 0.000 0.488 4 T N 0.033 114.653 114.554 0.111 0.000 2.855 4 T HA 0.614 4.964 4.350 -0.000 0.000 0.281 4 T C 0.194 174.979 174.700 0.142 0.000 1.007 4 T CA -0.108 62.063 62.100 0.118 0.000 1.009 4 T CB 0.992 69.936 68.868 0.127 0.000 0.983 4 T HN 0.646 nan 8.240 nan 0.000 0.455 5 S N 3.177 118.938 115.700 0.101 0.000 2.510 5 S HA 0.471 4.940 4.470 -0.000 0.000 0.279 5 S C 0.478 175.151 174.600 0.121 0.000 1.284 5 S CA -0.577 57.681 58.200 0.095 0.000 1.059 5 S CB 0.424 63.653 63.200 0.049 0.000 0.901 5 S HN 0.905 nan 8.310 nan 0.000 0.491 6 T N -0.883 113.764 114.554 0.155 0.000 2.864 6 T HA 0.747 5.097 4.350 -0.000 0.000 0.289 6 T C -0.849 173.926 174.700 0.124 0.000 1.082 6 T CA -0.842 61.360 62.100 0.170 0.000 1.009 6 T CB 1.140 70.198 68.868 0.317 0.000 1.234 6 T HN 0.263 nan 8.240 nan 0.000 0.526 7 V N 0.889 120.858 119.914 0.092 0.000 2.447 7 V HA 0.721 4.841 4.120 -0.000 0.000 0.292 7 V C 0.701 176.818 176.094 0.039 0.000 1.021 7 V CA -0.456 61.879 62.300 0.057 0.000 0.850 7 V CB 1.138 32.984 31.823 0.038 0.000 1.005 7 V HN 1.313 nan 8.190 nan 0.000 0.426 8 G N 2.457 111.286 108.800 0.049 0.000 2.557 8 G HA2 0.722 4.682 3.960 -0.000 0.000 0.302 8 G HA3 0.722 4.682 3.960 -0.000 0.000 0.302 8 G C -1.101 173.812 174.900 0.022 0.000 1.311 8 G CA -0.683 44.460 45.100 0.071 0.000 1.030 8 G HN 0.772 nan 8.290 nan 0.000 0.509 9 V N -1.059 118.869 119.914 0.023 0.000 2.932 9 V HA 0.907 5.027 4.120 -0.000 0.000 0.307 9 V C 0.082 175.947 176.094 -0.383 0.000 1.147 9 V CA 0.558 62.801 62.300 -0.094 0.000 0.951 9 V CB 1.766 33.606 31.823 0.028 0.000 1.031 9 V HN 1.575 nan 8.190 nan 0.000 0.426 10 G N 4.815 113.303 108.800 -0.520 0.000 2.682 10 G HA2 0.651 4.611 3.960 -0.000 0.000 0.303 10 G HA3 0.651 4.611 3.960 -0.000 0.000 0.303 10 G C -1.707 172.955 174.900 -0.397 0.000 1.341 10 G CA -0.949 43.648 45.100 -0.838 0.000 0.784 10 G HN 0.739 nan 8.290 nan 0.000 0.497 11 R N -0.699 119.687 120.500 -0.190 0.000 2.599 11 R HA 0.584 4.924 4.340 -0.000 0.000 0.295 11 R C 0.491 176.732 176.300 -0.098 0.000 0.963 11 R CA -0.407 55.684 56.100 -0.015 0.000 0.883 11 R CB 2.091 32.496 30.300 0.176 0.000 1.171 11 R HN 0.737 nan 8.270 nan 0.000 0.450 12 G N 0.299 109.016 108.800 -0.138 0.000 2.553 12 G HA2 0.134 4.094 3.960 -0.000 0.000 0.278 12 G HA3 0.134 4.094 3.960 -0.000 0.000 0.278 12 G C 1.032 175.895 174.900 -0.061 0.000 1.349 12 G CA -0.600 44.408 45.100 -0.153 0.000 1.037 12 G HN 0.339 nan 8.290 nan 0.000 0.508 13 V N -0.163 119.722 119.914 -0.049 0.000 2.469 13 V HA -0.123 3.997 4.120 -0.000 0.000 0.251 13 V C 2.353 178.464 176.094 0.028 0.000 1.064 13 V CA 1.407 63.708 62.300 0.003 0.000 1.066 13 V CB -0.528 31.304 31.823 0.015 0.000 0.667 13 V HN 0.441 nan 8.190 nan 0.000 0.461 14 L N -0.078 121.160 121.223 0.024 0.000 2.653 14 L HA 0.377 4.717 4.340 -0.000 0.000 0.231 14 L C 1.609 178.492 176.870 0.020 0.000 1.153 14 L CA 0.703 55.560 54.840 0.029 0.000 0.933 14 L CB -0.119 41.960 42.059 0.034 0.000 1.175 14 L HN 0.522 nan 8.230 nan 0.000 0.473 15 G N 0.641 109.452 108.800 0.018 0.000 2.159 15 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.256 15 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.256 15 G C -0.066 174.844 174.900 0.017 0.000 0.977 15 G CA 0.243 45.360 45.100 0.027 0.000 0.652 15 G HN 0.532 nan 8.290 nan 0.000 0.531 16 D N 0.295 120.688 120.400 -0.012 0.000 2.351 16 D HA 0.390 5.029 4.640 -0.000 0.000 0.251 16 D C 0.316 176.583 176.300 -0.056 0.000 1.137 16 D CA -0.266 53.713 54.000 -0.036 0.000 0.879 16 D CB 1.072 41.837 40.800 -0.058 0.000 1.181 16 D HN 0.481 nan 8.370 nan 0.000 0.448 17 Q N 1.315 121.101 119.800 -0.023 0.000 2.261 17 Q HA 0.281 4.620 4.340 -0.000 0.000 0.252 17 Q C -0.611 175.321 176.000 -0.114 0.000 0.915 17 Q CA -0.568 55.236 55.803 0.002 0.000 0.915 17 Q CB 0.719 29.517 28.738 0.100 0.000 1.204 17 Q HN 0.611 nan 8.270 nan 0.000 0.421 18 K N 1.948 122.238 120.400 -0.183 0.000 2.551 18 K HA 0.447 4.767 4.320 -0.000 0.000 0.269 18 K C -1.242 175.258 176.600 -0.167 0.000 0.949 18 K CA -1.053 55.068 56.287 -0.276 0.000 0.849 18 K CB 0.966 33.027 32.500 -0.732 0.000 1.411 18 K HN 0.383 nan 8.250 nan 0.000 0.432 19 N N 1.902 120.573 118.700 -0.049 0.000 2.518 19 N HA 0.414 5.154 4.740 -0.000 0.000 0.283 19 N C -0.382 175.168 175.510 0.067 0.000 1.119 19 N CA -0.451 52.605 53.050 0.011 0.000 0.983 19 N CB 0.838 39.353 38.487 0.046 0.000 1.139 19 N HN 0.599 nan 8.380 nan 0.000 0.465 20 I N -1.451 119.116 120.570 -0.004 0.000 2.533 20 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 20 I C -0.776 175.344 176.117 0.005 0.000 1.056 20 I CA -0.891 60.413 61.300 0.006 0.000 1.057 20 I CB 1.490 39.407 38.000 -0.140 0.000 1.240 20 I HN 0.208 nan 8.210 nan 0.000 0.423 21 N N 3.948 122.675 118.700 0.046 0.000 2.475 21 N HA 0.424 5.163 4.740 -0.000 0.000 0.267 21 N C 0.075 175.643 175.510 0.097 0.000 1.169 21 N CA 0.264 53.345 53.050 0.051 0.000 0.947 21 N CB 1.013 39.496 38.487 -0.006 0.000 1.061 21 N HN 0.823 nan 8.380 nan 0.000 0.466 22 T N -1.515 113.096 114.554 0.095 0.000 2.888 22 T HA 0.623 4.973 4.350 -0.000 0.000 0.288 22 T C -0.418 174.398 174.700 0.192 0.000 1.063 22 T CA -0.864 61.320 62.100 0.140 0.000 1.010 22 T CB 1.666 70.677 68.868 0.239 0.000 1.214 22 T HN 0.178 nan 8.240 nan 0.000 0.533 23 T N 1.489 116.196 114.554 0.254 0.000 2.841 23 T HA 0.446 4.796 4.350 -0.000 0.000 0.285 23 T C -1.828 173.065 174.700 0.322 0.000 0.991 23 T CA -0.473 61.770 62.100 0.239 0.000 0.966 23 T CB 0.851 69.804 68.868 0.143 0.000 0.962 23 T HN 0.634 nan 8.240 nan 0.000 0.438 24 Y N 2.581 122.949 120.300 0.113 0.000 2.341 24 Y HA 0.579 5.129 4.550 -0.000 0.000 0.340 24 Y C 0.007 175.897 175.900 -0.017 0.000 0.997 24 Y CA -0.483 57.565 58.100 -0.085 0.000 1.149 24 Y CB 1.013 39.332 38.460 -0.235 0.000 1.171 24 Y HN 0.581 nan 8.280 nan 0.000 0.494 25 S N 4.846 120.132 115.700 -0.690 0.000 2.446 25 S HA 0.382 4.852 4.470 -0.000 0.000 0.230 25 S C 0.116 174.393 174.600 -0.538 0.000 1.051 25 S CA 0.288 58.126 58.200 -0.602 0.000 1.113 25 S CB -0.046 63.048 63.200 -0.176 0.000 1.184 25 S HN 1.029 nan 8.310 nan 0.000 0.435 26 T N 2.492 116.500 114.554 -0.909 0.000 12.892 26 T HA -0.270 4.079 4.350 -0.000 0.000 0.418 26 T C 0.049 174.407 174.700 -0.570 0.000 1.450 26 T CA 2.128 63.913 62.100 -0.525 0.000 2.382 26 T CB -1.620 67.119 68.868 -0.216 0.000 2.816 26 T HN 0.677 nan 8.240 nan 0.000 0.702 27 Y N -0.189 119.911 120.300 -0.333 0.000 2.519 27 Y HA 0.610 5.160 4.550 -0.000 0.000 0.324 27 Y C -0.007 175.653 175.900 -0.399 0.000 1.214 27 Y CA -1.112 56.790 58.100 -0.330 0.000 1.260 27 Y CB 0.760 38.916 38.460 -0.507 0.000 1.311 27 Y HN 0.240 nan 8.280 nan 0.000 0.505 28 Y N 0.843 121.213 120.300 0.118 0.000 2.341 28 Y HA 0.327 4.877 4.550 -0.000 0.000 0.340 28 Y C -0.965 174.977 175.900 0.071 0.000 0.997 28 Y CA -0.681 57.545 58.100 0.209 0.000 1.149 28 Y CB 0.259 38.878 38.460 0.265 0.000 1.171 28 Y HN 0.393 nan 8.280 nan 0.000 0.494 29 Y N 2.392 122.888 120.300 0.328 0.000 2.387 29 Y HA 0.371 4.921 4.550 -0.000 0.000 0.330 29 Y C 0.024 175.996 175.900 0.120 0.000 1.133 29 Y CA -1.130 57.109 58.100 0.231 0.000 1.152 29 Y CB 1.092 39.621 38.460 0.116 0.000 1.215 29 Y HN 0.394 nan 8.280 nan 0.000 0.466 30 L N 3.682 124.993 121.223 0.147 0.000 2.451 30 L HA 0.134 4.474 4.340 -0.000 0.000 0.272 30 L C -0.284 176.457 176.870 -0.216 0.000 1.258 30 L CA 0.439 55.060 54.840 -0.365 0.000 1.132 30 L CB -0.452 41.221 42.059 -0.642 0.000 1.361 30 L HN 0.579 nan 8.230 nan 0.000 0.438 31 Q N 2.090 121.843 119.800 -0.078 0.000 2.309 31 Q HA 0.157 4.497 4.340 -0.000 0.000 0.254 31 Q C -1.498 174.436 176.000 -0.109 0.000 0.938 31 Q CA -0.675 55.028 55.803 -0.167 0.000 0.789 31 Q CB 2.004 30.643 28.738 -0.165 0.000 1.313 31 Q HN 0.331 nan 8.270 nan 0.000 0.438 32 D N 3.030 123.337 120.400 -0.156 0.000 2.396 32 D HA 0.191 4.831 4.640 -0.000 0.000 0.225 32 D C -0.164 175.983 176.300 -0.255 0.000 1.121 32 D CA -0.173 53.735 54.000 -0.153 0.000 0.853 32 D CB 0.775 41.428 40.800 -0.245 0.000 1.043 32 D HN 0.665 nan 8.370 nan 0.000 0.500 33 N N 1.249 119.848 118.700 -0.167 0.000 2.461 33 N HA -0.071 4.669 4.740 -0.000 0.000 0.188 33 N C 1.370 176.805 175.510 -0.125 0.000 1.134 33 N CA 0.645 53.611 53.050 -0.139 0.000 0.878 33 N CB 0.370 38.817 38.487 -0.067 0.000 0.972 33 N HN 0.471 nan 8.380 nan 0.000 0.456 34 T N -2.077 112.390 114.554 -0.145 0.000 3.081 34 T HA 0.143 4.493 4.350 -0.000 0.000 0.255 34 T C 0.692 175.274 174.700 -0.195 0.000 1.113 34 T CA 0.043 62.066 62.100 -0.129 0.000 1.082 34 T CB 0.175 68.984 68.868 -0.099 0.000 0.939 34 T HN -0.012 nan 8.240 nan 0.000 0.506 35 R N 1.046 121.345 120.500 -0.335 0.000 2.371 35 R HA 0.550 4.890 4.340 -0.000 0.000 0.312 35 R C 1.127 177.107 176.300 -0.533 0.000 0.980 35 R CA -0.084 55.619 56.100 -0.660 0.000 0.867 35 R CB 1.252 30.900 30.300 -1.087 0.000 1.163 35 R HN 0.382 nan 8.270 nan 0.000 0.492 36 G N 2.906 111.560 108.800 -0.242 0.000 2.614 36 G HA2 -0.398 3.561 3.960 -0.000 0.000 0.303 36 G HA3 -0.398 3.561 3.960 -0.000 0.000 0.303 36 G C 0.363 175.243 174.900 -0.035 0.000 1.270 36 G CA 0.225 45.305 45.100 -0.034 0.000 0.988 36 G HN 0.619 nan 8.290 nan 0.000 0.551 37 N N 3.197 121.908 118.700 0.019 0.000 2.370 37 N HA 0.404 5.144 4.740 -0.000 0.000 0.198 37 N C 0.944 176.550 175.510 0.161 0.000 1.156 37 N CA 1.670 54.769 53.050 0.081 0.000 0.839 37 N CB 0.146 38.693 38.487 0.100 0.000 0.989 37 N HN 1.863 nan 8.380 nan 0.000 0.468 38 G N 0.319 109.123 108.800 0.008 0.000 2.525 38 G HA2 -0.060 3.900 3.960 -0.000 0.000 0.685 38 G HA3 -0.060 3.900 3.960 -0.000 0.000 0.685 38 G C -1.285 173.516 174.900 -0.166 0.000 1.285 38 G CA -0.948 44.037 45.100 -0.192 0.000 0.849 38 G HN 0.082 nan 8.290 nan 0.000 0.653 39 I N 0.622 120.955 120.570 -0.395 0.000 2.406 39 I HA 0.590 4.760 4.170 -0.000 0.000 0.290 39 I C -0.707 175.283 176.117 -0.212 0.000 0.999 39 I CA -0.681 60.521 61.300 -0.164 0.000 1.124 39 I CB 1.518 39.358 38.000 -0.267 0.000 1.289 39 I HN 0.323 nan 8.210 nan 0.000 0.441 40 F N 3.288 123.345 119.950 0.177 0.000 2.493 40 F HA 0.492 5.019 4.527 -0.000 0.000 0.329 40 F C 0.204 176.104 175.800 0.168 0.000 1.126 40 F CA -0.623 57.460 58.000 0.139 0.000 0.937 40 F CB 2.193 41.264 39.000 0.118 0.000 1.146 40 F HN 0.214 nan 8.300 nan 0.000 0.442 41 T N 2.776 117.444 114.554 0.190 0.000 2.807 41 T HA 0.558 4.908 4.350 -0.000 0.000 0.279 41 T C -1.232 173.519 174.700 0.086 0.000 0.993 41 T CA -0.655 61.565 62.100 0.200 0.000 0.970 41 T CB 0.790 69.732 68.868 0.124 0.000 0.950 41 T HN 0.258 nan 8.240 nan 0.000 0.441 42 Y N 0.786 121.274 120.300 0.313 0.000 2.509 42 Y HA 0.504 5.054 4.550 -0.000 0.000 0.341 42 Y C 0.149 176.296 175.900 0.411 0.000 1.038 42 Y CA -1.272 57.026 58.100 0.331 0.000 1.089 42 Y CB 1.295 39.879 38.460 0.207 0.000 1.241 42 Y HN 0.468 nan 8.280 nan 0.000 0.468 43 D N 0.906 121.612 120.400 0.510 0.000 2.329 43 D HA 0.407 5.047 4.640 -0.000 0.000 0.232 43 D C 0.261 176.710 176.300 0.249 0.000 1.088 43 D CA -0.155 54.074 54.000 0.383 0.000 0.835 43 D CB 1.716 42.509 40.800 -0.011 0.000 1.078 43 D HN 0.690 nan 8.370 nan 0.000 0.495 44 A N 3.988 126.959 122.820 0.253 0.000 2.206 44 A HA 0.008 4.328 4.320 -0.000 0.000 0.211 44 A C 0.965 178.608 177.584 0.099 0.000 1.158 44 A CA 0.286 52.430 52.037 0.179 0.000 0.761 44 A CB -0.376 18.764 19.000 0.233 0.000 0.801 44 A HN 0.769 nan 8.150 nan 0.000 0.473 45 K N -2.548 117.882 120.400 0.049 0.000 3.071 45 K HA -0.284 4.036 4.320 -0.000 0.000 0.265 45 K C -0.455 176.092 176.600 -0.088 0.000 1.060 45 K CA 0.698 56.919 56.287 -0.110 0.000 0.767 45 K CB -2.225 30.246 32.500 -0.048 0.000 1.241 45 K HN 0.599 nan 8.250 nan 0.000 0.486 46 Y N -3.233 117.150 120.300 0.139 0.000 4.907 46 Y HA -0.346 4.204 4.550 -0.000 0.000 0.246 46 Y C 0.664 176.546 175.900 -0.029 0.000 0.968 46 Y CA 1.336 59.475 58.100 0.066 0.000 1.961 46 Y CB -1.965 36.532 38.460 0.062 0.000 1.487 46 Y HN 0.336 nan 8.280 nan 0.000 0.575 47 R N -0.382 120.153 120.500 0.058 0.000 2.810 47 R HA 0.652 4.992 4.340 -0.000 0.000 0.245 47 R C 1.304 177.485 176.300 -0.197 0.000 1.168 47 R CA 0.150 56.223 56.100 -0.044 0.000 1.096 47 R CB 0.711 31.010 30.300 -0.002 0.000 1.259 47 R HN 0.193 nan 8.270 nan 0.000 0.518 48 T N -3.169 111.257 114.554 -0.212 0.000 3.092 48 T HA 0.088 4.438 4.350 -0.000 0.000 0.258 48 T C 0.447 175.181 174.700 0.057 0.000 1.031 48 T CA -0.314 61.633 62.100 -0.256 0.000 0.925 48 T CB 0.170 68.853 68.868 -0.308 0.000 1.036 48 T HN 0.351 nan 8.240 nan 0.000 0.544 49 T N 3.234 117.804 114.554 0.027 0.000 2.916 49 T HA 0.504 4.854 4.350 -0.000 0.000 0.303 49 T C -0.243 174.495 174.700 0.063 0.000 1.025 49 T CA -0.050 62.074 62.100 0.040 0.000 1.142 49 T CB 0.466 69.343 68.868 0.014 0.000 0.947 49 T HN 0.297 nan 8.240 nan 0.000 0.544 50 L N 4.822 126.059 121.223 0.023 0.000 2.354 50 L HA 0.406 4.746 4.340 -0.000 0.000 0.264 50 L C -1.164 175.633 176.870 -0.121 0.000 1.008 50 L CA -2.161 52.656 54.840 -0.039 0.000 0.819 50 L CB 2.275 44.299 42.059 -0.059 0.000 1.339 50 L HN 0.432 nan 8.230 nan 0.000 0.420 51 P HA 0.065 nan 4.420 nan 0.000 0.233 51 P C 0.633 177.859 177.300 -0.123 0.000 1.167 51 P CA 0.942 63.826 63.100 -0.360 0.000 0.770 51 P CB 0.656 31.758 31.700 -0.997 0.000 0.837 52 G N 0.627 109.410 108.800 -0.029 0.000 2.508 52 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.220 52 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.220 52 G C -0.535 174.488 174.900 0.206 0.000 1.287 52 G CA -0.115 45.043 45.100 0.096 0.000 0.916 52 G HN 0.567 nan 8.290 nan 0.000 0.574 53 S N -0.513 115.329 115.700 0.236 0.000 2.475 53 S HA 0.641 5.111 4.470 -0.000 0.000 0.298 53 S C 0.039 174.820 174.600 0.302 0.000 1.119 53 S CA -0.130 58.216 58.200 0.244 0.000 1.085 53 S CB 1.854 65.103 63.200 0.082 0.000 1.028 53 S HN 1.900 nan 8.310 nan 0.000 0.489 54 L N 4.643 126.011 121.223 0.243 0.000 2.601 54 L HA 0.102 4.442 4.340 -0.000 0.000 0.277 54 L C 0.188 177.175 176.870 0.196 0.000 1.219 54 L CA 0.085 54.893 54.840 -0.053 0.000 0.915 54 L CB -0.128 41.888 42.059 -0.072 0.000 1.160 54 L HN 0.877 nan 8.230 nan 0.000 0.494 55 W N 7.270 128.578 121.300 0.012 0.000 2.381 55 W HA 0.426 5.086 4.660 0.001 0.000 0.321 55 W C -0.595 175.953 176.519 0.048 0.000 1.407 55 W CA -0.272 57.110 57.345 0.061 0.000 1.274 55 W CB 0.546 30.021 29.460 0.025 0.000 1.310 55 W HN 0.760 nan 8.180 nan 0.000 0.551 56 A N 5.216 127.899 122.820 -0.229 0.000 2.342 56 A HA 0.489 4.809 4.320 -0.000 0.000 0.323 56 A C -1.513 175.952 177.584 -0.199 0.000 1.125 56 A CA -0.576 51.212 52.037 -0.416 0.000 0.785 56 A CB 1.611 20.119 19.000 -0.820 0.000 1.221 56 A HN 0.616 nan 8.150 nan 0.000 0.463 57 D N 0.867 121.294 120.400 0.045 0.000 2.879 57 D HA 0.587 5.227 4.640 -0.000 0.000 0.236 57 D C 0.720 177.177 176.300 0.261 0.000 1.171 57 D CA 0.167 54.217 54.000 0.084 0.000 0.868 57 D CB 1.957 42.657 40.800 -0.166 0.000 1.598 57 D HN 0.488 nan 8.370 nan 0.000 0.497 58 A N 2.825 125.780 122.820 0.225 0.000 1.969 58 A HA -0.036 4.284 4.320 -0.000 0.000 0.218 58 A C 1.222 178.943 177.584 0.228 0.000 1.169 58 A CA 1.753 53.927 52.037 0.228 0.000 0.635 58 A CB -0.151 18.931 19.000 0.136 0.000 0.810 58 A HN 0.698 nan 8.150 nan 0.000 0.445 59 D N -4.172 116.258 120.400 0.050 0.000 2.527 59 D HA 0.067 4.707 4.640 -0.000 0.000 0.224 59 D C 0.355 176.389 176.300 -0.443 0.000 1.217 59 D CA 0.216 54.161 54.000 -0.092 0.000 0.819 59 D CB -0.655 40.102 40.800 -0.072 0.000 1.061 59 D HN 0.121 nan 8.370 nan 0.000 0.515 60 N N 0.168 118.513 118.700 -0.590 0.000 2.800 60 N HA -0.193 4.547 4.740 -0.000 0.000 0.250 60 N C -1.137 174.153 175.510 -0.368 0.000 1.078 60 N CA 0.814 53.501 53.050 -0.607 0.000 0.804 60 N CB -1.093 36.737 38.487 -1.095 0.000 1.135 60 N HN 0.552 nan 8.380 nan 0.000 0.565 61 Q N -0.577 118.916 119.800 -0.512 0.000 2.333 61 Q HA 0.442 4.782 4.340 -0.000 0.000 0.267 61 Q C -0.658 174.985 176.000 -0.595 0.000 1.012 61 Q CA -0.423 55.182 55.803 -0.331 0.000 0.824 61 Q CB 0.804 29.541 28.738 -0.002 0.000 1.290 61 Q HN 0.230 nan 8.270 nan 0.000 0.449 62 F N 1.867 121.507 119.950 -0.517 0.000 2.530 62 F HA 0.310 4.837 4.527 -0.000 0.000 0.318 62 F C -0.111 175.428 175.800 -0.435 0.000 1.356 62 F CA -0.343 57.446 58.000 -0.351 0.000 1.135 62 F CB 0.306 39.100 39.000 -0.342 0.000 1.315 62 F HN 0.541 nan 8.300 nan 0.000 0.549 63 F N 0.471 120.487 119.950 0.109 0.000 2.695 63 F HA 0.423 4.950 4.527 -0.000 0.000 0.303 63 F C 1.465 177.319 175.800 0.090 0.000 1.091 63 F CA -0.517 57.529 58.000 0.078 0.000 1.300 63 F CB -0.327 38.695 39.000 0.038 0.000 1.071 63 F HN 0.146 nan 8.300 nan 0.000 0.578 64 A N -0.238 122.736 122.820 0.256 0.000 2.386 64 A HA 0.321 4.641 4.320 -0.000 0.000 0.248 64 A C 1.575 179.307 177.584 0.246 0.000 1.082 64 A CA 0.080 52.261 52.037 0.240 0.000 0.789 64 A CB 0.277 19.428 19.000 0.251 0.000 1.025 64 A HN 0.205 nan 8.150 nan 0.000 0.490 65 S N -0.094 115.743 115.700 0.228 0.000 2.387 65 S HA -0.212 4.258 4.470 -0.000 0.000 0.230 65 S C 1.653 176.429 174.600 0.294 0.000 1.035 65 S CA 2.129 60.462 58.200 0.221 0.000 1.014 65 S CB -0.581 62.737 63.200 0.197 0.000 0.836 65 S HN 0.768 nan 8.310 nan 0.000 0.466 66 Y N 2.384 122.829 120.300 0.241 0.000 2.293 66 Y HA -0.148 4.402 4.550 -0.000 0.000 0.291 66 Y C 1.715 177.922 175.900 0.512 0.000 1.137 66 Y CA 1.357 59.671 58.100 0.357 0.000 1.202 66 Y CB -0.237 38.370 38.460 0.245 0.000 0.990 66 Y HN 0.184 nan 8.280 nan 0.000 0.537 67 D N -0.073 120.601 120.400 0.457 0.000 2.178 67 D HA -0.141 4.499 4.640 -0.000 0.000 0.202 67 D C 2.301 178.545 176.300 -0.093 0.000 0.974 67 D CA 1.185 55.330 54.000 0.241 0.000 0.841 67 D CB -0.562 40.410 40.800 0.287 0.000 0.953 67 D HN 0.456 nan 8.370 nan 0.000 0.478 68 A N 1.623 124.436 122.820 -0.013 0.000 1.892 68 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 68 A C -0.159 177.299 177.584 -0.210 0.000 1.188 68 A CA 1.523 53.505 52.037 -0.092 0.000 0.631 68 A CB -1.532 17.465 19.000 -0.004 0.000 0.822 68 A HN 0.216 nan 8.150 nan 0.000 0.447 69 P HA -0.050 nan 4.420 nan 0.000 0.218 69 P C 1.671 178.706 177.300 -0.442 0.000 1.149 69 P CA 1.696 64.601 63.100 -0.324 0.000 0.817 69 P CB -0.074 31.391 31.700 -0.392 0.000 0.785 70 A N -0.486 121.967 122.820 -0.611 0.000 1.873 70 A HA -0.139 4.181 4.320 -0.000 0.000 0.215 70 A C 2.309 179.520 177.584 -0.623 0.000 1.186 70 A CA 1.637 53.198 52.037 -0.793 0.000 0.616 70 A CB -1.723 16.213 19.000 -1.774 0.000 0.823 70 A HN -0.007 nan 8.150 nan 0.000 0.442 71 V N 0.749 120.312 119.914 -0.585 0.000 2.282 71 V HA -0.303 3.817 4.120 -0.000 0.000 0.249 71 V C 2.227 178.092 176.094 -0.381 0.000 1.057 71 V CA 2.528 64.539 62.300 -0.482 0.000 1.032 71 V CB -0.784 30.795 31.823 -0.407 0.000 0.645 71 V HN 0.507 nan 8.190 nan 0.000 0.447 72 D N -0.185 119.977 120.400 -0.398 0.000 2.123 72 D HA -0.028 4.612 4.640 -0.000 0.000 0.200 72 D C 2.243 178.338 176.300 -0.342 0.000 0.976 72 D CA 1.485 55.194 54.000 -0.485 0.000 0.831 72 D CB -0.372 40.236 40.800 -0.321 0.000 0.974 72 D HN 0.406 nan 8.370 nan 0.000 0.469 73 A N 0.262 122.892 122.820 -0.317 0.000 1.908 73 A HA -0.256 4.064 4.320 -0.000 0.000 0.218 73 A C 2.065 179.614 177.584 -0.057 0.000 1.181 73 A CA 2.007 53.886 52.037 -0.263 0.000 0.627 73 A CB -0.869 17.937 19.000 -0.322 0.000 0.818 73 A HN 0.302 nan 8.150 nan 0.000 0.445 74 H N -2.651 116.300 119.070 -0.199 0.000 2.333 74 H HA -0.121 4.435 4.556 0.000 0.000 0.302 74 H C 1.865 177.118 175.328 -0.126 0.000 1.075 74 H CA 2.098 58.051 56.048 -0.159 0.000 1.348 74 H CB -0.384 29.216 29.762 -0.269 0.000 1.393 74 H HN 0.549 nan 8.280 nan 0.000 0.509 75 Y N -0.469 119.673 120.300 -0.263 0.000 2.145 75 Y HA -0.275 4.274 4.550 -0.000 0.000 0.286 75 Y C 1.622 177.427 175.900 -0.158 0.000 1.145 75 Y CA 1.709 59.630 58.100 -0.299 0.000 1.148 75 Y CB -0.359 37.831 38.460 -0.450 0.000 0.981 75 Y HN 0.242 nan 8.280 nan 0.000 0.507 76 Y N -0.602 119.739 120.300 0.068 0.000 2.373 76 Y HA 0.004 4.554 4.550 -0.000 0.000 0.293 76 Y C 2.527 178.439 175.900 0.019 0.000 1.129 76 Y CA 0.356 58.485 58.100 0.048 0.000 1.226 76 Y CB -1.331 37.168 38.460 0.066 0.000 1.000 76 Y HN 0.226 nan 8.280 nan 0.000 0.549 77 A N 0.251 123.157 122.820 0.144 0.000 1.908 77 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 77 A C 2.659 180.286 177.584 0.073 0.000 1.181 77 A CA 1.909 54.021 52.037 0.126 0.000 0.627 77 A CB -1.395 17.665 19.000 0.100 0.000 0.818 77 A HN 0.445 nan 8.150 nan 0.000 0.445 78 G N -0.587 108.159 108.800 -0.091 0.000 2.421 78 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.216 78 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.216 78 G C 1.511 176.413 174.900 0.004 0.000 1.171 78 G CA 1.241 46.265 45.100 -0.127 0.000 0.775 78 G HN 0.331 nan 8.290 nan 0.000 0.543 79 V N 1.107 121.006 119.914 -0.025 0.000 2.332 79 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 79 V C 3.153 179.370 176.094 0.205 0.000 1.055 79 V CA 2.378 64.751 62.300 0.123 0.000 1.038 79 V CB -1.023 30.910 31.823 0.184 0.000 0.651 79 V HN 0.392 nan 8.190 nan 0.000 0.450 80 T N -0.942 113.731 114.554 0.197 0.000 2.746 80 T HA -0.235 4.115 4.350 -0.000 0.000 0.267 80 T C 1.740 176.620 174.700 0.300 0.000 1.039 80 T CA 2.026 64.262 62.100 0.226 0.000 1.142 80 T CB -0.408 68.609 68.868 0.249 0.000 0.866 80 T HN 0.573 nan 8.240 nan 0.000 0.444 81 Y N 2.538 122.929 120.300 0.152 0.000 2.114 81 Y HA -0.237 4.313 4.550 -0.000 0.000 0.282 81 Y C 2.030 177.966 175.900 0.061 0.000 1.165 81 Y CA 1.729 59.895 58.100 0.110 0.000 1.148 81 Y CB -0.482 37.999 38.460 0.035 0.000 0.972 81 Y HN 0.142 nan 8.280 nan 0.000 0.504 82 D N -0.923 119.626 120.400 0.248 0.000 2.123 82 D HA -0.246 4.394 4.640 -0.000 0.000 0.196 82 D C 1.941 178.143 176.300 -0.164 0.000 0.992 82 D CA 1.768 55.844 54.000 0.126 0.000 0.833 82 D CB -0.950 40.000 40.800 0.250 0.000 0.954 82 D HN 0.531 nan 8.370 nan 0.000 0.455 83 Y N 0.485 120.509 120.300 -0.460 0.000 2.097 83 Y HA -0.327 4.223 4.550 -0.000 0.000 0.282 83 Y C 2.149 177.685 175.900 -0.607 0.000 1.152 83 Y CA 1.609 59.136 58.100 -0.954 0.000 1.136 83 Y CB -0.736 37.215 38.460 -0.849 0.000 0.975 83 Y HN -0.048 nan 8.280 nan 0.000 0.498 84 Y N 0.708 120.767 120.300 -0.402 0.000 2.224 84 Y HA -0.205 4.345 4.550 -0.000 0.000 0.289 84 Y C 2.682 178.279 175.900 -0.506 0.000 1.146 84 Y CA 2.065 59.896 58.100 -0.448 0.000 1.182 84 Y CB -0.513 37.792 38.460 -0.258 0.000 0.983 84 Y HN 0.168 nan 8.280 nan 0.000 0.524 85 K N 0.042 120.223 120.400 -0.365 0.000 2.001 85 K HA -0.158 4.162 4.320 -0.000 0.000 0.208 85 K C 1.688 178.116 176.600 -0.288 0.000 1.048 85 K CA 1.678 57.762 56.287 -0.338 0.000 0.932 85 K CB -0.086 32.192 32.500 -0.371 0.000 0.715 85 K HN 0.187 nan 8.250 nan 0.000 0.437 86 N N 0.205 118.726 118.700 -0.298 0.000 2.216 86 N HA -0.092 4.648 4.740 -0.000 0.000 0.183 86 N C 1.741 177.036 175.510 -0.358 0.000 1.017 86 N CA 1.054 53.965 53.050 -0.233 0.000 0.861 86 N CB 0.048 38.482 38.487 -0.088 0.000 0.986 86 N HN 0.050 nan 8.380 nan 0.000 0.428 87 V N 0.177 119.694 119.914 -0.662 0.000 2.685 87 V HA -0.024 4.096 4.120 -0.000 0.000 0.244 87 V C 1.109 176.640 176.094 -0.939 0.000 1.054 87 V CA 1.088 62.864 62.300 -0.873 0.000 1.076 87 V CB -0.223 30.777 31.823 -1.373 0.000 0.725 87 V HN 0.351 nan 8.190 nan 0.000 0.467 88 H N -0.747 117.959 119.070 -0.608 0.000 2.893 88 H HA 0.278 4.834 4.556 -0.000 0.000 0.270 88 H C 0.902 175.976 175.328 -0.424 0.000 1.095 88 H CA -0.051 55.609 56.048 -0.647 0.000 1.186 88 H CB -0.058 28.988 29.762 -1.194 0.000 1.562 88 H HN 0.457 nan 8.280 nan 0.000 0.536 89 N N 1.645 120.199 118.700 -0.243 0.000 2.716 89 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 89 N C -0.225 175.208 175.510 -0.129 0.000 1.033 89 N CA 0.129 53.083 53.050 -0.160 0.000 0.727 89 N CB -0.320 38.104 38.487 -0.104 0.000 0.950 89 N HN 0.375 nan 8.380 nan 0.000 0.541 90 R N 1.195 121.600 120.500 -0.158 0.000 2.387 90 R HA 0.385 4.724 4.340 -0.000 0.000 0.314 90 R C -0.310 175.853 176.300 -0.229 0.000 0.958 90 R CA -0.581 55.443 56.100 -0.127 0.000 0.846 90 R CB 0.779 31.043 30.300 -0.060 0.000 1.147 90 R HN 0.180 nan 8.270 nan 0.000 0.447 91 L N 4.350 125.445 121.223 -0.214 0.000 2.270 91 L HA 0.243 4.583 4.340 -0.000 0.000 0.286 91 L C 0.499 177.219 176.870 -0.249 0.000 1.059 91 L CA -0.079 54.610 54.840 -0.251 0.000 0.839 91 L CB 0.944 42.936 42.059 -0.113 0.000 1.221 91 L HN 0.953 nan 8.230 nan 0.000 0.431 92 S N 1.856 117.355 115.700 -0.335 0.000 3.460 92 S HA -0.298 4.172 4.470 -0.000 0.000 0.637 92 S C 0.873 175.263 174.600 -0.351 0.000 2.505 92 S CA 1.228 59.307 58.200 -0.201 0.000 2.686 92 S CB -0.375 62.742 63.200 -0.138 0.000 0.330 92 S HN 0.710 nan 8.310 nan 0.000 1.795 93 Y N 0.805 120.942 120.300 -0.272 0.000 2.337 93 Y HA 0.184 4.734 4.550 -0.000 0.000 0.293 93 Y C 1.949 177.567 175.900 -0.469 0.000 1.123 93 Y CA 1.178 59.032 58.100 -0.409 0.000 1.201 93 Y CB -0.667 37.554 38.460 -0.398 0.000 1.011 93 Y HN 0.625 nan 8.280 nan 0.000 0.545 94 D N -0.121 119.756 120.400 -0.871 0.000 2.340 94 D HA 0.092 4.732 4.640 -0.000 0.000 0.220 94 D C 1.856 177.937 176.300 -0.364 0.000 1.039 94 D CA 0.645 54.159 54.000 -0.809 0.000 0.866 94 D CB -0.259 39.893 40.800 -1.080 0.000 0.913 94 D HN 0.554 nan 8.370 nan 0.000 0.523 95 G N 0.971 109.585 108.800 -0.310 0.000 2.168 95 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.263 95 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.263 95 G C 0.582 175.389 174.900 -0.155 0.000 0.977 95 G CA 0.428 45.417 45.100 -0.185 0.000 0.659 95 G HN 0.548 nan 8.290 nan 0.000 0.533 96 N N 0.401 118.981 118.700 -0.200 0.000 2.451 96 N HA 0.205 4.945 4.740 -0.000 0.000 0.271 96 N C 0.556 175.989 175.510 -0.129 0.000 1.410 96 N CA 0.293 53.263 53.050 -0.134 0.000 0.884 96 N CB -0.543 37.879 38.487 -0.108 0.000 1.332 96 N HN 0.422 nan 8.380 nan 0.000 0.498 97 N N -0.518 118.104 118.700 -0.131 0.000 2.747 97 N HA -0.214 4.526 4.740 -0.000 0.000 0.249 97 N C -0.583 174.869 175.510 -0.098 0.000 1.107 97 N CA 0.374 53.399 53.050 -0.042 0.000 0.707 97 N CB -0.786 37.716 38.487 0.024 0.000 1.054 97 N HN 0.409 nan 8.380 nan 0.000 0.555 98 A N 0.393 123.040 122.820 -0.288 0.000 2.565 98 A HA 0.455 4.775 4.320 -0.000 0.000 0.237 98 A C 1.029 178.558 177.584 -0.093 0.000 1.053 98 A CA 0.562 52.422 52.037 -0.295 0.000 0.755 98 A CB 0.257 18.820 19.000 -0.729 0.000 0.980 98 A HN 0.527 nan 8.150 nan 0.000 0.506 99 A N 2.244 125.125 122.820 0.103 0.000 2.498 99 A HA 0.454 4.774 4.320 -0.000 0.000 0.239 99 A C 0.076 177.909 177.584 0.416 0.000 1.068 99 A CA 0.137 52.351 52.037 0.294 0.000 0.766 99 A CB -0.234 18.964 19.000 0.329 0.000 1.003 99 A HN 0.743 nan 8.150 nan 0.000 0.497 100 I N 2.730 123.574 120.570 0.456 0.000 2.330 100 I HA 0.315 4.485 4.170 -0.000 0.000 0.289 100 I C 0.460 176.871 176.117 0.490 0.000 1.001 100 I CA -0.012 61.591 61.300 0.504 0.000 1.193 100 I CB 1.242 39.481 38.000 0.399 0.000 1.345 100 I HN 0.679 nan 8.210 nan 0.000 0.461 101 R N 4.109 124.878 120.500 0.449 0.000 2.532 101 R HA 0.748 5.088 4.340 -0.000 0.000 0.295 101 R C -0.936 175.576 176.300 0.353 0.000 0.968 101 R CA -0.628 55.736 56.100 0.441 0.000 0.916 101 R CB 2.094 32.559 30.300 0.275 0.000 1.124 101 R HN 0.520 nan 8.270 nan 0.000 0.463 102 S N 0.348 116.301 115.700 0.422 0.000 2.540 102 S HA 0.444 4.913 4.470 -0.000 0.000 0.275 102 S C -1.146 173.678 174.600 0.374 0.000 1.123 102 S CA -0.814 57.594 58.200 0.346 0.000 0.907 102 S CB 2.238 65.688 63.200 0.417 0.000 1.081 102 S HN 0.477 nan 8.310 nan 0.000 0.476 103 S N 1.627 117.463 115.700 0.226 0.000 2.500 103 S HA 0.749 5.219 4.470 -0.000 0.000 0.301 103 S C -0.039 174.708 174.600 0.246 0.000 1.092 103 S CA -0.776 57.570 58.200 0.244 0.000 1.030 103 S CB 1.477 64.751 63.200 0.122 0.000 1.031 103 S HN 0.723 nan 8.310 nan 0.000 0.483 104 V N 0.053 120.108 119.914 0.235 0.000 3.177 104 V HA 0.661 4.781 4.120 -0.000 0.000 0.319 104 V C 0.016 176.190 176.094 0.133 0.000 1.125 104 V CA -0.754 61.611 62.300 0.108 0.000 1.029 104 V CB 0.639 32.361 31.823 -0.168 0.000 1.119 104 V HN 0.991 nan 8.190 nan 0.000 0.452 105 H N -1.399 117.776 119.070 0.174 0.000 2.770 105 H HA -0.215 4.342 4.556 0.000 0.000 0.309 105 H C -0.512 174.948 175.328 0.221 0.000 1.206 105 H CA 1.203 57.336 56.048 0.142 0.000 1.147 105 H CB -1.818 27.856 29.762 -0.146 0.000 1.422 105 H HN 0.938 nan 8.280 nan 0.000 0.420 106 Y N 1.210 121.629 120.300 0.199 0.000 2.436 106 Y HA 0.325 4.875 4.550 0.001 0.000 0.336 106 Y C 1.101 177.085 175.900 0.140 0.000 1.049 106 Y CA 1.135 59.299 58.100 0.107 0.000 1.294 106 Y CB 0.611 39.061 38.460 -0.017 0.000 1.179 106 Y HN 0.531 nan 8.280 nan 0.000 0.520 107 S N 3.580 119.050 115.700 -0.383 0.000 3.381 107 S HA -0.263 4.207 4.470 -0.000 0.000 0.636 107 S C -0.882 173.782 174.600 0.107 0.000 2.614 107 S CA 0.728 58.775 58.200 -0.254 0.000 2.810 107 S CB -0.571 62.335 63.200 -0.489 0.000 0.331 107 S HN 0.879 nan 8.310 nan 0.000 1.788 108 Q N 0.428 120.280 119.800 0.085 0.000 2.322 108 Q HA 0.506 4.846 4.340 -0.000 0.000 0.265 108 Q C 0.789 176.871 176.000 0.137 0.000 0.985 108 Q CA 0.012 55.862 55.803 0.079 0.000 0.849 108 Q CB 1.419 30.147 28.738 -0.017 0.000 1.274 108 Q HN 1.657 nan 8.270 nan 0.000 0.449 109 G N 2.145 111.039 108.800 0.156 0.000 2.283 109 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.280 109 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.280 109 G C -0.500 174.540 174.900 0.232 0.000 1.029 109 G CA 0.301 45.503 45.100 0.169 0.000 0.840 109 G HN 0.652 nan 8.290 nan 0.000 0.505 110 Y N 1.223 121.618 120.300 0.158 0.000 2.531 110 Y HA 0.381 4.931 4.550 -0.000 0.000 0.347 110 Y C 0.694 176.686 175.900 0.153 0.000 1.024 110 Y CA -1.056 57.152 58.100 0.180 0.000 1.306 110 Y CB 0.428 39.047 38.460 0.264 0.000 1.149 110 Y HN 0.135 nan 8.280 nan 0.000 0.527 111 N N 6.041 124.562 118.700 -0.297 0.000 3.091 111 N HA 0.052 4.792 4.740 -0.000 0.000 0.301 111 N C -0.750 174.391 175.510 -0.616 0.000 1.325 111 N CA 0.181 53.103 53.050 -0.213 0.000 1.143 111 N CB -0.533 38.073 38.487 0.198 0.000 1.450 111 N HN 0.632 nan 8.380 nan 0.000 0.542 112 N N -0.370 117.867 118.700 -0.772 0.000 3.261 112 N HA 0.612 5.352 4.740 -0.000 0.000 0.248 112 N C -1.795 173.670 175.510 -0.075 0.000 1.498 112 N CA -0.389 52.350 53.050 -0.519 0.000 0.884 112 N CB 1.528 39.747 38.487 -0.446 0.000 1.428 112 N HN 0.084 nan 8.380 nan 0.000 0.517 113 A N -0.070 122.783 122.820 0.055 0.000 2.594 113 A HA 0.858 5.178 4.320 -0.000 0.000 0.291 113 A C -1.843 175.834 177.584 0.154 0.000 1.105 113 A CA -0.496 51.543 52.037 0.004 0.000 0.694 113 A CB 1.007 19.951 19.000 -0.094 0.000 1.291 113 A HN 0.683 nan 8.150 nan 0.000 0.410 114 F N -2.653 117.193 119.950 -0.174 0.000 2.744 114 F HA 0.633 5.160 4.527 -0.000 0.000 0.311 114 F C -1.274 174.494 175.800 -0.054 0.000 1.144 114 F CA -1.301 56.663 58.000 -0.059 0.000 0.938 114 F CB 0.917 39.869 39.000 -0.080 0.000 1.292 114 F HN 0.828 nan 8.300 nan 0.000 0.444 115 W N 4.825 126.153 121.300 0.048 0.000 2.338 115 W HA 0.320 4.980 4.660 0.001 0.000 0.307 115 W C -0.482 176.064 176.519 0.044 0.000 1.167 115 W CA -0.505 56.819 57.345 -0.036 0.000 1.208 115 W CB 1.708 31.171 29.460 0.005 0.000 1.228 115 W HN 0.839 nan 8.180 nan 0.000 0.499 116 N N 4.072 122.423 118.700 -0.583 0.000 2.251 116 N HA 0.140 4.880 4.740 -0.000 0.000 0.217 116 N C 1.039 176.219 175.510 -0.550 0.000 1.124 116 N CA 0.441 53.284 53.050 -0.345 0.000 0.843 116 N CB 0.318 38.727 38.487 -0.130 0.000 1.024 116 N HN 0.783 nan 8.380 nan 0.000 0.501 117 G N -0.810 107.398 108.800 -0.987 0.000 2.258 117 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.233 117 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.233 117 G C 0.761 175.320 174.900 -0.568 0.000 1.006 117 G CA 0.400 45.202 45.100 -0.497 0.000 0.620 117 G HN 0.443 nan 8.290 nan 0.000 0.511 118 S N -0.346 114.750 115.700 -1.007 0.000 2.679 118 S HA 0.416 4.886 4.470 -0.000 0.000 0.258 118 S C 0.190 174.259 174.600 -0.885 0.000 1.068 118 S CA 0.954 58.762 58.200 -0.653 0.000 1.115 118 S CB 0.935 63.930 63.200 -0.343 0.000 1.078 118 S HN 1.337 nan 8.310 nan 0.000 0.603 119 Q N -0.164 118.763 119.800 -1.455 0.000 2.776 119 Q HA 0.542 4.882 4.340 -0.000 0.000 0.289 119 Q C -1.715 173.974 176.000 -0.518 0.000 0.912 119 Q CA -0.861 54.527 55.803 -0.693 0.000 0.789 119 Q CB 0.632 29.166 28.738 -0.340 0.000 1.498 119 Q HN 0.076 nan 8.270 nan 0.000 0.408 120 M N 1.196 120.776 119.600 -0.033 0.000 2.314 120 M HA 0.653 5.133 4.480 -0.000 0.000 0.342 120 M C -0.985 175.033 176.300 -0.470 0.000 1.171 120 M CA -0.775 54.437 55.300 -0.147 0.000 1.098 120 M CB 1.851 34.482 32.600 0.051 0.000 1.559 120 M HN 0.485 nan 8.290 nan 0.000 0.459 121 V N 2.622 121.972 119.914 -0.939 0.000 2.686 121 V HA 0.468 4.588 4.120 -0.000 0.000 0.306 121 V C -1.610 173.859 176.094 -1.041 0.000 1.065 121 V CA -0.791 60.903 62.300 -1.010 0.000 0.894 121 V CB 1.851 32.622 31.823 -1.753 0.000 1.004 121 V HN 0.662 nan 8.190 nan 0.000 0.424 122 Y N 1.821 121.989 120.300 -0.221 0.000 2.361 122 Y HA 0.704 5.254 4.550 -0.000 0.000 0.337 122 Y C 0.824 176.803 175.900 0.132 0.000 0.965 122 Y CA -0.549 57.525 58.100 -0.043 0.000 1.091 122 Y CB 2.114 40.556 38.460 -0.030 0.000 1.182 122 Y HN 0.767 nan 8.280 nan 0.000 0.450 123 G N 1.046 110.105 108.800 0.432 0.000 2.634 123 G HA2 0.078 4.037 3.960 -0.000 0.000 0.255 123 G HA3 0.078 4.037 3.960 -0.000 0.000 0.255 123 G C 0.156 175.247 174.900 0.319 0.000 1.205 123 G CA -0.403 45.016 45.100 0.531 0.000 0.884 123 G HN 0.705 nan 8.290 nan 0.000 0.549 124 D N -0.139 120.461 120.400 0.333 0.000 2.349 124 D HA 0.203 4.843 4.640 -0.000 0.000 0.215 124 D C 1.677 178.114 176.300 0.228 0.000 1.016 124 D CA 1.181 55.344 54.000 0.272 0.000 0.870 124 D CB 0.133 41.152 40.800 0.365 0.000 0.917 124 D HN 0.878 nan 8.370 nan 0.000 0.524 125 G N 2.296 111.225 108.800 0.216 0.000 2.880 125 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.617 125 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.617 125 G C 0.231 175.254 174.900 0.205 0.000 1.493 125 G CA 0.111 45.350 45.100 0.232 0.000 0.916 125 G HN 0.230 nan 8.290 nan 0.000 0.553 126 D N -0.601 119.911 120.400 0.187 0.000 2.328 126 D HA 0.392 5.032 4.640 -0.000 0.000 0.221 126 D C 1.845 178.202 176.300 0.095 0.000 1.072 126 D CA 1.082 55.157 54.000 0.125 0.000 0.850 126 D CB -0.171 40.691 40.800 0.102 0.000 0.922 126 D HN 2.161 nan 8.370 nan 0.000 0.516 127 G N -0.257 108.608 108.800 0.109 0.000 2.225 127 G HA2 -0.372 3.587 3.960 -0.000 0.000 0.254 127 G HA3 -0.372 3.587 3.960 -0.000 0.000 0.254 127 G C 0.987 175.905 174.900 0.030 0.000 0.988 127 G CA 0.518 45.663 45.100 0.075 0.000 0.625 127 G HN 0.431 nan 8.290 nan 0.000 0.527 128 Q N -1.191 118.617 119.800 0.012 0.000 2.581 128 Q HA 0.090 4.430 4.340 -0.000 0.000 0.222 128 Q C 2.591 178.511 176.000 -0.133 0.000 0.904 128 Q CA 1.197 56.971 55.803 -0.049 0.000 0.923 128 Q CB 0.183 28.900 28.738 -0.035 0.000 1.117 128 Q HN 0.468 nan 8.270 nan 0.000 0.618 129 T N 0.271 114.760 114.554 -0.109 0.000 2.857 129 T HA 0.049 4.399 4.350 -0.000 0.000 0.266 129 T C 0.005 174.441 174.700 -0.440 0.000 1.048 129 T CA 1.035 62.974 62.100 -0.267 0.000 1.139 129 T CB 0.059 68.886 68.868 -0.069 0.000 0.874 129 T HN -0.031 nan 8.240 nan 0.000 0.455 130 F N -0.170 119.782 119.950 0.003 0.000 2.619 130 F HA 0.525 5.051 4.527 -0.000 0.000 0.308 130 F C -0.249 175.580 175.800 0.047 0.000 1.097 130 F CA -1.952 56.078 58.000 0.050 0.000 0.953 130 F CB 1.477 40.531 39.000 0.090 0.000 1.287 130 F HN -0.053 nan 8.300 nan 0.000 0.446 131 I N -0.312 120.428 120.570 0.282 0.000 3.062 131 I HA 0.667 4.837 4.170 -0.000 0.000 0.318 131 I C -2.638 173.603 176.117 0.206 0.000 1.026 131 I CA -2.782 58.638 61.300 0.200 0.000 1.096 131 I CB 0.980 39.060 38.000 0.134 0.000 1.348 131 I HN 0.234 nan 8.210 nan 0.000 0.543 132 P HA 0.045 nan 4.420 nan 0.000 0.262 132 P C 0.139 177.488 177.300 0.081 0.000 1.182 132 P CA 0.198 63.363 63.100 0.109 0.000 0.761 132 P CB 0.466 32.200 31.700 0.056 0.000 0.795 133 L N 2.901 124.173 121.223 0.081 0.000 2.395 133 L HA -0.119 4.221 4.340 -0.000 0.000 0.218 133 L C 2.144 179.055 176.870 0.068 0.000 1.130 133 L CA 1.540 56.429 54.840 0.081 0.000 0.826 133 L CB -0.974 41.099 42.059 0.022 0.000 0.941 133 L HN 0.363 nan 8.230 nan 0.000 0.451 134 S N -1.093 114.521 115.700 -0.143 0.000 2.507 134 S HA -0.069 4.401 4.470 -0.000 0.000 0.235 134 S C 2.033 176.606 174.600 -0.044 0.000 0.988 134 S CA 0.668 58.613 58.200 -0.424 0.000 0.944 134 S CB -0.836 61.861 63.200 -0.837 0.000 0.762 134 S HN 0.405 nan 8.310 nan 0.000 0.526 135 G N 1.164 109.981 108.800 0.028 0.000 2.559 135 G HA2 0.309 4.269 3.960 -0.000 0.000 0.216 135 G HA3 0.309 4.269 3.960 -0.000 0.000 0.216 135 G C 0.538 175.530 174.900 0.153 0.000 1.126 135 G CA 0.204 45.382 45.100 0.131 0.000 0.778 135 G HN 0.705 nan 8.290 nan 0.000 0.543 136 G N -0.109 108.732 108.800 0.068 0.000 2.347 136 G HA2 0.432 4.392 3.960 -0.000 0.000 0.314 136 G HA3 0.432 4.392 3.960 -0.000 0.000 0.314 136 G C 0.672 175.461 174.900 -0.184 0.000 1.126 136 G CA -0.679 44.402 45.100 -0.032 0.000 0.929 136 G HN 0.146 nan 8.290 nan 0.000 0.441 137 I N 1.926 122.207 120.570 -0.481 0.000 2.394 137 I HA -0.125 4.045 4.170 -0.000 0.000 0.251 137 I C 2.223 178.186 176.117 -0.258 0.000 1.136 137 I CA 1.598 62.480 61.300 -0.696 0.000 1.425 137 I CB 0.190 37.627 38.000 -0.939 0.000 1.079 137 I HN 0.589 nan 8.210 nan 0.000 0.425 138 D N 0.434 120.729 120.400 -0.176 0.000 2.178 138 D HA -0.167 4.473 4.640 -0.000 0.000 0.202 138 D C 2.060 178.379 176.300 0.031 0.000 0.974 138 D CA 1.259 55.216 54.000 -0.072 0.000 0.841 138 D CB -0.966 39.789 40.800 -0.075 0.000 0.953 138 D HN 0.298 nan 8.370 nan 0.000 0.478 139 V N 0.735 120.669 119.914 0.034 0.000 2.261 139 V HA -0.226 3.893 4.120 -0.000 0.000 0.246 139 V C 2.863 179.094 176.094 0.228 0.000 1.047 139 V CA 1.427 63.792 62.300 0.107 0.000 1.015 139 V CB -0.539 31.354 31.823 0.117 0.000 0.642 139 V HN 0.132 nan 8.190 nan 0.000 0.446 140 V N 0.432 120.481 119.914 0.226 0.000 2.255 140 V HA -0.286 3.834 4.120 -0.000 0.000 0.247 140 V C 2.724 178.971 176.094 0.254 0.000 1.051 140 V CA 2.251 64.747 62.300 0.326 0.000 1.018 140 V CB -1.206 30.772 31.823 0.259 0.000 0.641 140 V HN 0.566 nan 8.190 nan 0.000 0.445 141 A N -0.829 122.089 122.820 0.163 0.000 1.969 141 A HA -0.279 4.041 4.320 -0.000 0.000 0.218 141 A C 2.075 179.758 177.584 0.164 0.000 1.169 141 A CA 2.114 54.239 52.037 0.147 0.000 0.635 141 A CB -0.874 18.155 19.000 0.048 0.000 0.810 141 A HN 0.804 nan 8.150 nan 0.000 0.445 142 H N -0.236 118.871 119.070 0.062 0.000 2.319 142 H HA -0.131 4.425 4.556 -0.000 0.000 0.299 142 H C 1.978 177.299 175.328 -0.012 0.000 1.092 142 H CA 1.910 57.970 56.048 0.021 0.000 1.302 142 H CB 0.122 29.914 29.762 0.051 0.000 1.373 142 H HN 0.401 nan 8.280 nan 0.000 0.497 143 E N 0.371 120.767 120.200 0.327 0.000 2.047 143 E HA -0.135 4.214 4.350 -0.000 0.000 0.191 143 E C 2.343 179.007 176.600 0.106 0.000 0.987 143 E CA 0.722 57.315 56.400 0.321 0.000 0.799 143 E CB -0.501 29.360 29.700 0.269 0.000 0.752 143 E HN 0.420 nan 8.360 nan 0.000 0.449 144 L N 1.397 122.661 121.223 0.068 0.000 2.201 144 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 144 L C 2.001 178.722 176.870 -0.248 0.000 1.105 144 L CA 1.622 56.398 54.840 -0.107 0.000 0.775 144 L CB -0.736 41.368 42.059 0.075 0.000 0.913 144 L HN 0.008 nan 8.230 nan 0.000 0.440 145 T N -1.497 112.983 114.554 -0.122 0.000 2.915 145 T HA -0.147 4.203 4.350 -0.000 0.000 0.269 145 T C 1.690 176.226 174.700 -0.273 0.000 1.071 145 T CA 1.189 63.203 62.100 -0.144 0.000 1.132 145 T CB -0.391 68.485 68.868 0.014 0.000 0.878 145 T HN 0.436 nan 8.240 nan 0.000 0.479 146 H N 1.128 120.028 119.070 -0.283 0.000 2.387 146 H HA 0.060 4.616 4.556 -0.000 0.000 0.299 146 H C 2.559 177.518 175.328 -0.616 0.000 1.099 146 H CA 1.328 57.180 56.048 -0.327 0.000 1.315 146 H CB -0.533 29.107 29.762 -0.203 0.000 1.380 146 H HN 0.413 nan 8.280 nan 0.000 0.513 147 A N 0.532 122.727 122.820 -1.042 0.000 1.877 147 A HA -0.109 4.211 4.320 -0.000 0.000 0.216 147 A C 2.861 180.259 177.584 -0.309 0.000 1.186 147 A CA 1.582 52.914 52.037 -1.174 0.000 0.620 147 A CB -0.835 16.945 19.000 -2.032 0.000 0.822 147 A HN 0.214 nan 8.150 nan 0.000 0.443 148 V N -0.164 119.572 119.914 -0.297 0.000 2.287 148 V HA -0.260 3.859 4.120 -0.000 0.000 0.248 148 V C 2.736 178.786 176.094 -0.075 0.000 1.053 148 V CA 2.557 64.742 62.300 -0.192 0.000 1.027 148 V CB -1.421 30.160 31.823 -0.402 0.000 0.646 148 V HN 0.602 nan 8.190 nan 0.000 0.447 149 T N -0.522 113.987 114.554 -0.075 0.000 2.746 149 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 149 T C 1.665 176.377 174.700 0.021 0.000 1.039 149 T CA 1.698 63.797 62.100 -0.002 0.000 1.142 149 T CB -0.458 68.447 68.868 0.062 0.000 0.866 149 T HN 0.461 nan 8.240 nan 0.000 0.444 150 D N 0.278 120.688 120.400 0.017 0.000 2.149 150 D HA -0.099 4.541 4.640 -0.000 0.000 0.194 150 D C 1.427 177.667 176.300 -0.099 0.000 1.001 150 D CA 1.307 55.301 54.000 -0.010 0.000 0.849 150 D CB -0.286 40.534 40.800 0.032 0.000 0.939 150 D HN 0.505 nan 8.370 nan 0.000 0.449 151 Y N -0.334 119.966 120.300 0.001 0.000 2.511 151 Y HA 0.064 4.613 4.550 -0.000 0.000 0.279 151 Y C 1.976 177.854 175.900 -0.037 0.000 1.157 151 Y CA 0.725 58.830 58.100 0.007 0.000 1.300 151 Y CB 0.259 38.739 38.460 0.033 0.000 1.052 151 Y HN 0.050 nan 8.280 nan 0.000 0.529 152 T N -4.551 110.031 114.554 0.046 0.000 2.709 152 T HA 0.355 4.705 4.350 -0.000 0.000 0.174 152 T C 2.148 176.827 174.700 -0.035 0.000 0.774 152 T CA 0.346 62.429 62.100 -0.028 0.000 1.309 152 T CB -0.758 68.046 68.868 -0.107 0.000 2.586 152 T HN -0.093 nan 8.240 nan 0.000 0.401 153 A N 1.164 123.963 122.820 -0.035 0.000 1.908 153 A HA 0.342 4.662 4.320 -0.000 0.000 0.218 153 A C 2.236 179.825 177.584 0.008 0.000 1.181 153 A CA 2.109 54.141 52.037 -0.009 0.000 0.627 153 A CB -1.811 17.199 19.000 0.017 0.000 0.818 153 A HN 2.099 nan 8.150 nan 0.000 0.445 154 G N -1.422 107.387 108.800 0.015 0.000 2.221 154 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.265 154 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.265 154 G C 0.050 174.982 174.900 0.052 0.000 1.041 154 G CA 0.218 45.330 45.100 0.020 0.000 0.807 154 G HN 0.586 nan 8.290 nan 0.000 0.502 155 L N -0.286 120.986 121.223 0.081 0.000 2.667 155 L HA 0.060 4.400 4.340 -0.000 0.000 0.278 155 L C 1.334 178.283 176.870 0.132 0.000 1.217 155 L CA -0.297 54.609 54.840 0.109 0.000 0.935 155 L CB 0.144 42.289 42.059 0.142 0.000 1.193 155 L HN 0.183 nan 8.230 nan 0.000 0.493 156 I N 3.880 124.514 120.570 0.107 0.000 2.692 156 I HA -0.143 4.027 4.170 -0.000 0.000 0.284 156 I C 0.259 176.472 176.117 0.160 0.000 1.159 156 I CA 0.488 61.859 61.300 0.117 0.000 1.423 156 I CB 0.222 38.266 38.000 0.073 0.000 1.380 156 I HN 0.295 nan 8.210 nan 0.000 0.580 157 Y N 6.958 127.276 120.300 0.030 0.000 2.830 157 Y HA 0.264 4.814 4.550 -0.000 0.000 0.371 157 Y C 0.007 175.923 175.900 0.028 0.000 1.246 157 Y CA -0.080 58.035 58.100 0.026 0.000 1.890 157 Y CB -0.577 37.886 38.460 0.005 0.000 1.995 157 Y HN 0.591 nan 8.280 nan 0.000 0.430 158 Q N 0.500 120.258 119.800 -0.071 0.000 2.527 158 Q HA 0.379 4.719 4.340 -0.000 0.000 0.280 158 Q C -0.563 175.399 176.000 -0.064 0.000 0.977 158 Q CA -1.095 54.662 55.803 -0.076 0.000 0.837 158 Q CB 1.287 30.024 28.738 -0.001 0.000 1.454 158 Q HN 0.284 nan 8.270 nan 0.000 0.387 159 N N 0.921 119.585 118.700 -0.061 0.000 1.220 159 N HA -0.286 4.454 4.740 -0.000 0.000 0.114 159 N C 0.540 175.998 175.510 -0.086 0.000 0.835 159 N CA 1.564 54.574 53.050 -0.066 0.000 0.863 159 N CB -0.827 37.623 38.487 -0.061 0.000 0.992 159 N HN 0.898 nan 8.380 nan 0.000 0.632 160 E N 0.409 120.524 120.200 -0.140 0.000 2.072 160 E HA -0.040 4.310 4.350 -0.000 0.000 0.191 160 E C 1.802 178.454 176.600 0.085 0.000 0.985 160 E CA 1.566 57.844 56.400 -0.203 0.000 0.801 160 E CB -0.146 29.308 29.700 -0.410 0.000 0.750 160 E HN 0.462 nan 8.360 nan 0.000 0.452 161 S N 0.488 116.228 115.700 0.067 0.000 2.383 161 S HA -0.138 4.332 4.470 -0.000 0.000 0.229 161 S C 2.066 176.733 174.600 0.113 0.000 1.030 161 S CA 1.070 59.340 58.200 0.117 0.000 1.002 161 S CB -0.452 62.798 63.200 0.084 0.000 0.829 161 S HN 0.457 nan 8.310 nan 0.000 0.467 162 G N 1.259 110.072 108.800 0.021 0.000 2.408 162 G HA2 0.041 4.001 3.960 -0.000 0.000 0.217 162 G HA3 0.041 4.001 3.960 -0.000 0.000 0.217 162 G C 1.539 176.392 174.900 -0.079 0.000 1.150 162 G CA 0.721 45.752 45.100 -0.116 0.000 0.776 162 G HN 0.582 nan 8.290 nan 0.000 0.542 163 A N 0.732 123.581 122.820 0.049 0.000 1.933 163 A HA 0.078 4.398 4.320 -0.000 0.000 0.218 163 A C 2.365 180.104 177.584 0.258 0.000 1.175 163 A CA 1.126 53.271 52.037 0.181 0.000 0.628 163 A CB -0.303 18.928 19.000 0.386 0.000 0.814 163 A HN 0.385 nan 8.150 nan 0.000 0.444 164 I N -0.125 120.639 120.570 0.324 0.000 2.179 164 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 164 I C 2.529 178.774 176.117 0.213 0.000 1.088 164 I CA 1.360 62.818 61.300 0.263 0.000 1.357 164 I CB -0.511 37.656 38.000 0.279 0.000 1.051 164 I HN 0.404 nan 8.210 nan 0.000 0.409 165 N N 1.106 119.932 118.700 0.209 0.000 2.036 165 N HA -0.250 4.490 4.740 -0.000 0.000 0.195 165 N C 1.785 177.444 175.510 0.248 0.000 1.037 165 N CA 1.778 54.980 53.050 0.253 0.000 0.855 165 N CB -0.114 38.581 38.487 0.346 0.000 1.033 165 N HN 0.262 nan 8.380 nan 0.000 0.423 166 E N 0.671 121.011 120.200 0.232 0.000 2.058 166 E HA -0.127 4.223 4.350 -0.000 0.000 0.194 166 E C 1.912 178.589 176.600 0.128 0.000 0.997 166 E CA 1.155 57.676 56.400 0.202 0.000 0.801 166 E CB -0.576 29.176 29.700 0.087 0.000 0.746 166 E HN 0.483 nan 8.360 nan 0.000 0.450 167 A N 1.550 124.446 122.820 0.127 0.000 1.908 167 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 167 A C 2.239 179.860 177.584 0.062 0.000 1.181 167 A CA 1.205 53.297 52.037 0.092 0.000 0.627 167 A CB -0.545 18.504 19.000 0.081 0.000 0.818 167 A HN 0.171 nan 8.150 nan 0.000 0.445 168 I N 0.088 120.732 120.570 0.123 0.000 2.194 168 I HA -0.203 3.967 4.170 -0.000 0.000 0.246 168 I C 2.556 178.749 176.117 0.126 0.000 1.093 168 I CA 1.821 63.238 61.300 0.195 0.000 1.355 168 I CB -1.337 36.831 38.000 0.279 0.000 1.046 168 I HN 0.244 nan 8.210 nan 0.000 0.413 169 S N 0.318 115.951 115.700 -0.112 0.000 2.387 169 S HA -0.139 4.331 4.470 -0.000 0.000 0.226 169 S C 1.558 176.062 174.600 -0.160 0.000 1.026 169 S CA 1.043 58.995 58.200 -0.413 0.000 0.972 169 S CB -0.091 62.275 63.200 -1.391 0.000 0.814 169 S HN 0.417 nan 8.310 nan 0.000 0.477 170 D N 1.433 121.843 120.400 0.016 0.000 2.117 170 D HA 0.001 4.641 4.640 -0.000 0.000 0.198 170 D C 1.836 178.147 176.300 0.019 0.000 0.982 170 D CA 0.769 54.860 54.000 0.152 0.000 0.828 170 D CB -0.332 40.569 40.800 0.168 0.000 0.967 170 D HN 0.340 nan 8.370 nan 0.000 0.464 171 I N 0.015 120.536 120.570 -0.081 0.000 2.127 171 I HA -0.283 3.887 4.170 -0.000 0.000 0.241 171 I C 2.042 177.935 176.117 -0.372 0.000 1.075 171 I CA 1.046 62.180 61.300 -0.276 0.000 1.334 171 I CB -0.217 37.468 38.000 -0.525 0.000 1.040 171 I HN -0.092 nan 8.210 nan 0.000 0.405 172 F N 0.641 120.571 119.950 -0.033 0.000 2.293 172 F HA 0.014 4.541 4.527 -0.000 0.000 0.297 172 F C 2.489 178.179 175.800 -0.185 0.000 1.089 172 F CA 1.064 59.011 58.000 -0.088 0.000 1.377 172 F CB -1.287 37.750 39.000 0.062 0.000 1.051 172 F HN -0.004 nan 8.300 nan 0.000 0.511 173 G N -0.616 108.210 108.800 0.043 0.000 2.440 173 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 173 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 173 G C 1.763 176.606 174.900 -0.096 0.000 1.154 173 G CA 1.658 46.762 45.100 0.007 0.000 0.767 173 G HN 0.290 nan 8.290 nan 0.000 0.552 174 T N 1.180 115.665 114.554 -0.116 0.000 2.777 174 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 174 T C 2.438 177.038 174.700 -0.166 0.000 1.040 174 T CA 0.725 62.717 62.100 -0.180 0.000 1.141 174 T CB -0.180 68.546 68.868 -0.237 0.000 0.868 174 T HN 0.139 nan 8.240 nan 0.000 0.444 175 L N 0.786 121.864 121.223 -0.241 0.000 2.083 175 L HA -0.089 4.251 4.340 -0.000 0.000 0.209 175 L C 2.609 179.266 176.870 -0.355 0.000 1.083 175 L CA 0.845 55.541 54.840 -0.240 0.000 0.752 175 L CB -0.654 41.285 42.059 -0.200 0.000 0.899 175 L HN 0.160 nan 8.230 nan 0.000 0.433 176 V N -0.083 119.501 119.914 -0.550 0.000 2.307 176 V HA -0.301 3.819 4.120 -0.000 0.000 0.245 176 V C 2.475 178.486 176.094 -0.138 0.000 1.045 176 V CA 2.003 64.021 62.300 -0.470 0.000 1.024 176 V CB -0.439 31.147 31.823 -0.395 0.000 0.651 176 V HN 0.511 nan 8.190 nan 0.000 0.449 177 E N -0.194 119.902 120.200 -0.174 0.000 2.070 177 E HA -0.266 4.084 4.350 -0.000 0.000 0.197 177 E C 2.095 178.568 176.600 -0.212 0.000 1.004 177 E CA 1.909 58.181 56.400 -0.214 0.000 0.805 177 E CB -0.245 29.279 29.700 -0.293 0.000 0.744 177 E HN 0.562 nan 8.360 nan 0.000 0.451 178 F N -0.303 119.534 119.950 -0.188 0.000 2.126 178 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 178 F C 2.338 178.121 175.800 -0.029 0.000 1.096 178 F CA 1.667 59.589 58.000 -0.131 0.000 1.255 178 F CB -0.756 38.138 39.000 -0.176 0.000 0.997 178 F HN 0.198 nan 8.300 nan 0.000 0.479 179 Y N 0.712 121.050 120.300 0.063 0.000 2.114 179 Y HA -0.296 4.254 4.550 -0.000 0.000 0.282 179 Y C 2.317 178.242 175.900 0.042 0.000 1.165 179 Y CA 1.538 59.681 58.100 0.072 0.000 1.148 179 Y CB -0.731 37.797 38.460 0.115 0.000 0.972 179 Y HN -0.017 nan 8.280 nan 0.000 0.504 180 A N 0.150 122.982 122.820 0.020 0.000 2.067 180 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 180 A C 1.280 178.817 177.584 -0.078 0.000 1.158 180 A CA 1.118 53.124 52.037 -0.051 0.000 0.661 180 A CB -0.740 18.285 19.000 0.042 0.000 0.801 180 A HN 0.719 nan 8.150 nan 0.000 0.452 181 N N -1.338 117.312 118.700 -0.082 0.000 2.740 181 N HA -0.166 4.574 4.740 -0.000 0.000 0.248 181 N C -0.235 175.220 175.510 -0.091 0.000 1.062 181 N CA 1.261 54.260 53.050 -0.085 0.000 0.704 181 N CB -1.195 37.259 38.487 -0.056 0.000 0.968 181 N HN 0.727 nan 8.380 nan 0.000 0.547 182 K N 0.858 121.190 120.400 -0.114 0.000 2.425 182 K HA 0.287 4.607 4.320 -0.000 0.000 0.259 182 K C -0.359 176.154 176.600 -0.146 0.000 0.978 182 K CA -0.410 55.821 56.287 -0.095 0.000 0.883 182 K CB 0.456 32.931 32.500 -0.043 0.000 1.110 182 K HN 0.159 nan 8.250 nan 0.000 0.436 183 N N 2.470 121.089 118.700 -0.135 0.000 2.699 183 N HA -0.126 4.614 4.740 -0.000 0.000 0.256 183 N C -2.328 173.023 175.510 -0.266 0.000 0.993 183 N CA 0.705 53.664 53.050 -0.152 0.000 0.759 183 N CB -1.093 37.334 38.487 -0.101 0.000 0.906 183 N HN 0.617 nan 8.380 nan 0.000 0.541 184 P HA 0.298 nan 4.420 nan 0.000 0.274 184 P C -0.085 176.782 177.300 -0.722 0.000 1.237 184 P CA 0.269 62.868 63.100 -0.836 0.000 0.793 184 P CB 0.851 31.628 31.700 -1.538 0.000 0.977 185 D N -1.368 118.602 120.400 -0.716 0.000 2.738 185 D HA 0.219 4.859 4.640 -0.000 0.000 0.308 185 D C -1.190 175.008 176.300 -0.169 0.000 1.311 185 D CA -0.617 53.253 54.000 -0.216 0.000 0.799 185 D CB -0.260 40.508 40.800 -0.053 0.000 1.332 185 D HN 0.227 nan 8.370 nan 0.000 0.441 186 W N 0.261 121.655 121.300 0.157 0.000 3.194 186 W HA 0.312 4.972 4.660 -0.000 0.000 0.408 186 W C -0.120 176.428 176.519 0.047 0.000 1.072 186 W CA -0.359 57.074 57.345 0.146 0.000 1.953 186 W CB 0.463 30.017 29.460 0.155 0.000 1.091 186 W HN 0.085 nan 8.180 nan 0.000 0.699 187 E N 0.721 121.008 120.200 0.146 0.000 2.232 187 E HA 0.400 4.750 4.350 -0.000 0.000 0.264 187 E C -0.226 176.393 176.600 0.032 0.000 0.973 187 E CA -0.839 55.621 56.400 0.100 0.000 0.849 187 E CB 2.280 32.033 29.700 0.089 0.000 1.198 187 E HN -0.200 nan 8.360 nan 0.000 0.407 188 I N 0.620 121.193 120.570 0.005 0.000 2.382 188 I HA 0.285 4.455 4.170 -0.000 0.000 0.286 188 I C 1.041 177.122 176.117 -0.061 0.000 1.002 188 I CA -0.221 61.066 61.300 -0.023 0.000 1.135 188 I CB 0.380 38.375 38.000 -0.008 0.000 1.288 188 I HN 0.827 nan 8.210 nan 0.000 0.448 189 G N 5.365 114.150 108.800 -0.025 0.000 2.141 189 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.242 189 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.242 189 G C 0.939 175.880 174.900 0.068 0.000 0.982 189 G CA 0.398 45.517 45.100 0.031 0.000 0.662 189 G HN 0.714 nan 8.290 nan 0.000 0.527 190 E N 0.919 121.136 120.200 0.028 0.000 2.209 190 E HA -0.142 4.208 4.350 -0.000 0.000 0.196 190 E C 1.274 177.913 176.600 0.066 0.000 0.993 190 E CA 1.581 58.013 56.400 0.055 0.000 0.819 190 E CB -0.379 29.338 29.700 0.029 0.000 0.745 190 E HN 0.414 nan 8.360 nan 0.000 0.477 191 D N 0.867 121.296 120.400 0.048 0.000 2.269 191 D HA -0.070 4.570 4.640 -0.000 0.000 0.208 191 D C 1.906 178.261 176.300 0.093 0.000 0.963 191 D CA 1.593 55.622 54.000 0.048 0.000 0.864 191 D CB 0.442 41.251 40.800 0.015 0.000 0.936 191 D HN 0.374 nan 8.370 nan 0.000 0.505 192 V N -3.104 116.906 119.914 0.160 0.000 3.548 192 V HA 0.218 4.338 4.120 -0.000 0.000 0.279 192 V C 0.310 176.585 176.094 0.301 0.000 1.446 192 V CA -0.607 61.836 62.300 0.239 0.000 1.023 192 V CB -0.605 31.392 31.823 0.292 0.000 0.820 192 V HN -0.119 nan 8.190 nan 0.000 0.438 193 Y N 4.266 124.584 120.300 0.031 0.000 2.335 193 Y HA 0.446 4.996 4.550 -0.000 0.000 0.331 193 Y C 1.175 176.944 175.900 -0.218 0.000 1.094 193 Y CA 0.390 58.326 58.100 -0.274 0.000 1.253 193 Y CB 0.271 38.555 38.460 -0.294 0.000 1.203 193 Y HN 0.642 nan 8.280 nan 0.000 0.508 194 T N 5.303 119.390 114.554 -0.779 0.000 2.964 194 T HA -0.125 4.225 4.350 -0.000 0.000 0.458 194 T C -1.937 172.599 174.700 -0.274 0.000 0.776 194 T CA 0.068 61.802 62.100 -0.610 0.000 2.376 194 T CB -1.110 67.260 68.868 -0.831 0.000 1.655 194 T HN 0.651 nan 8.240 nan 0.000 0.574 195 P HA -0.024 nan 4.420 nan 0.000 0.221 195 P C 1.799 179.055 177.300 -0.074 0.000 1.145 195 P CA 1.474 64.529 63.100 -0.075 0.000 0.795 195 P CB -0.476 31.205 31.700 -0.031 0.000 0.775 196 G N -0.715 108.025 108.800 -0.099 0.000 2.650 196 G HA2 0.060 4.020 3.960 -0.000 0.000 0.214 196 G HA3 0.060 4.020 3.960 -0.000 0.000 0.214 196 G C 0.655 175.508 174.900 -0.078 0.000 1.136 196 G CA 0.062 45.115 45.100 -0.078 0.000 0.789 196 G HN 0.265 nan 8.290 nan 0.000 0.536 197 I N 0.732 121.239 120.570 -0.105 0.000 2.418 197 I HA 0.260 4.430 4.170 -0.000 0.000 0.287 197 I C -0.274 175.812 176.117 -0.051 0.000 1.008 197 I CA -0.525 60.727 61.300 -0.080 0.000 1.104 197 I CB 2.268 40.204 38.000 -0.107 0.000 1.264 197 I HN -0.204 nan 8.210 nan 0.000 0.438 198 S N 3.483 119.171 115.700 -0.020 0.000 2.580 198 S HA 0.452 4.922 4.470 -0.000 0.000 0.274 198 S C 1.040 175.655 174.600 0.024 0.000 1.329 198 S CA 0.674 58.874 58.200 0.000 0.000 1.036 198 S CB 1.166 64.367 63.200 0.002 0.000 0.919 198 S HN 1.093 nan 8.310 nan 0.000 0.515 199 G N 2.486 111.310 108.800 0.039 0.000 2.184 199 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.264 199 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.264 199 G C -0.188 174.784 174.900 0.119 0.000 0.975 199 G CA 0.389 45.528 45.100 0.064 0.000 0.642 199 G HN 0.792 nan 8.290 nan 0.000 0.536 200 D N 0.079 120.560 120.400 0.136 0.000 2.487 200 D HA 0.813 5.453 4.640 -0.000 0.000 0.262 200 D C 0.512 176.909 176.300 0.162 0.000 1.130 200 D CA 0.116 54.256 54.000 0.232 0.000 1.038 200 D CB 1.389 42.336 40.800 0.244 0.000 1.142 200 D HN 1.052 nan 8.370 nan 0.000 0.575 201 S N -1.726 113.939 115.700 -0.058 0.000 2.724 201 S HA 0.284 4.754 4.470 -0.000 0.000 0.278 201 S C 0.566 174.607 174.600 -0.931 0.000 1.190 201 S CA -0.848 57.184 58.200 -0.281 0.000 0.860 201 S CB 0.130 63.238 63.200 -0.155 0.000 1.206 201 S HN 0.329 nan 8.310 nan 0.000 0.507 202 L N 0.025 120.766 121.223 -0.803 0.000 2.162 202 L HA 0.364 4.704 4.340 -0.000 0.000 0.205 202 L C 1.109 177.639 176.870 -0.566 0.000 1.086 202 L CA 0.738 55.098 54.840 -0.800 0.000 0.778 202 L CB -0.233 41.545 42.059 -0.468 0.000 0.928 202 L HN 0.495 nan 8.230 nan 0.000 0.446 203 R N -1.366 118.924 120.500 -0.349 0.000 2.680 203 R HA 0.377 4.717 4.340 -0.000 0.000 0.269 203 R C -1.224 175.162 176.300 0.143 0.000 1.026 203 R CA -0.367 55.725 56.100 -0.014 0.000 0.889 203 R CB 2.307 32.630 30.300 0.038 0.000 1.241 203 R HN -0.174 nan 8.270 nan 0.000 0.463 204 S N 1.880 117.751 115.700 0.286 0.000 2.473 204 S HA 0.328 4.798 4.470 -0.000 0.000 0.307 204 S C 0.822 175.475 174.600 0.089 0.000 1.094 204 S CA -0.650 57.665 58.200 0.192 0.000 1.070 204 S CB 1.213 64.501 63.200 0.148 0.000 1.019 204 S HN 0.667 nan 8.310 nan 0.000 0.480 205 M N 3.151 122.805 119.600 0.090 0.000 2.288 205 M HA -0.013 4.467 4.480 -0.000 0.000 0.266 205 M C 2.265 178.442 176.300 -0.206 0.000 1.072 205 M CA 1.191 56.519 55.300 0.046 0.000 1.132 205 M CB -0.414 32.336 32.600 0.251 0.000 1.386 205 M HN 0.817 nan 8.290 nan 0.000 0.432 206 S N -0.817 114.633 115.700 -0.418 0.000 2.428 206 S HA -0.077 4.392 4.470 -0.000 0.000 0.230 206 S C 0.645 174.887 174.600 -0.597 0.000 1.014 206 S CA 0.942 58.492 58.200 -1.082 0.000 0.957 206 S CB -0.057 62.406 63.200 -1.228 0.000 0.784 206 S HN 0.410 nan 8.310 nan 0.000 0.499 207 D N 0.967 121.183 120.400 -0.307 0.000 2.586 207 D HA 0.408 5.048 4.640 -0.000 0.000 0.254 207 D C -2.533 173.703 176.300 -0.106 0.000 1.248 207 D CA -2.082 51.798 54.000 -0.200 0.000 0.843 207 D CB 1.345 42.033 40.800 -0.188 0.000 1.332 207 D HN -0.075 nan 8.370 nan 0.000 0.523 208 P HA -0.097 nan 4.420 nan 0.000 0.217 208 P C 1.198 178.517 177.300 0.032 0.000 1.148 208 P CA 1.135 64.254 63.100 0.031 0.000 0.828 208 P CB 0.299 32.033 31.700 0.056 0.000 0.783 209 A N -0.224 122.600 122.820 0.006 0.000 2.067 209 A HA -0.196 4.124 4.320 -0.000 0.000 0.219 209 A C 2.222 179.759 177.584 -0.079 0.000 1.158 209 A CA 1.492 53.532 52.037 0.006 0.000 0.661 209 A CB -1.132 17.887 19.000 0.031 0.000 0.801 209 A HN 0.145 nan 8.150 nan 0.000 0.452 210 K N -1.471 118.813 120.400 -0.194 0.000 2.152 210 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 210 K C 0.274 176.520 176.600 -0.591 0.000 1.048 210 K CA 1.643 57.668 56.287 -0.438 0.000 0.933 210 K CB -0.230 31.903 32.500 -0.612 0.000 0.721 210 K HN 0.565 nan 8.250 nan 0.000 0.447 211 Y N -0.878 119.424 120.300 0.003 0.000 2.696 211 Y HA 0.316 4.866 4.550 0.000 0.000 0.260 211 Y C 0.842 176.746 175.900 0.007 0.000 1.165 211 Y CA -0.230 57.871 58.100 0.001 0.000 1.189 211 Y CB 1.153 39.602 38.460 -0.018 0.000 1.180 211 Y HN 0.225 nan 8.280 nan 0.000 0.538 212 G N -0.120 108.732 108.800 0.087 0.000 2.141 212 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.242 212 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.242 212 G C -0.399 174.549 174.900 0.081 0.000 0.982 212 G CA -0.077 45.067 45.100 0.073 0.000 0.662 212 G HN 0.266 nan 8.290 nan 0.000 0.527 213 D N 1.251 121.708 120.400 0.096 0.000 2.181 213 D HA 0.488 5.128 4.640 -0.000 0.000 0.248 213 D C -2.070 174.302 176.300 0.120 0.000 1.020 213 D CA -1.267 52.796 54.000 0.106 0.000 0.891 213 D CB 1.834 42.705 40.800 0.118 0.000 1.187 213 D HN 0.139 nan 8.370 nan 0.000 0.443 214 P HA 0.085 nan 4.420 nan 0.000 0.271 214 P C -0.161 177.260 177.300 0.202 0.000 1.218 214 P CA -0.148 63.058 63.100 0.177 0.000 0.780 214 P CB 0.825 32.633 31.700 0.179 0.000 0.901 215 D N -0.850 119.719 120.400 0.282 0.000 2.535 215 D HA 0.107 4.747 4.640 -0.000 0.000 0.229 215 D C 0.059 176.702 176.300 0.571 0.000 1.238 215 D CA 0.064 54.285 54.000 0.367 0.000 0.824 215 D CB -0.246 40.783 40.800 0.382 0.000 1.045 215 D HN 0.430 nan 8.370 nan 0.000 0.500 216 H N -0.944 118.302 119.070 0.293 0.000 3.094 216 H HA 0.049 4.605 4.556 -0.000 0.000 0.346 216 H C -0.784 174.666 175.328 0.203 0.000 1.238 216 H CA -0.555 55.616 56.048 0.204 0.000 1.209 216 H CB 1.124 30.829 29.762 -0.095 0.000 1.911 216 H HN -0.182 nan 8.280 nan 0.000 0.540 217 Y N 3.020 123.208 120.300 -0.187 0.000 2.207 217 Y HA -0.278 4.272 4.550 -0.000 0.000 0.287 217 Y C 2.570 178.538 175.900 0.113 0.000 1.156 217 Y CA 2.674 60.790 58.100 0.027 0.000 1.182 217 Y CB 0.023 38.466 38.460 -0.029 0.000 0.979 217 Y HN 0.607 nan 8.280 nan 0.000 0.521 218 S N -0.683 115.202 115.700 0.308 0.000 2.465 218 S HA -0.177 4.293 4.470 -0.000 0.000 0.241 218 S C 1.458 176.092 174.600 0.057 0.000 1.000 218 S CA 1.359 59.667 58.200 0.179 0.000 0.964 218 S CB -0.386 62.934 63.200 0.199 0.000 0.763 218 S HN 0.529 nan 8.310 nan 0.000 0.512 219 K N 1.342 121.794 120.400 0.087 0.000 2.399 219 K HA 0.159 4.479 4.320 -0.000 0.000 0.204 219 K C 0.302 176.934 176.600 0.052 0.000 1.023 219 K CA -0.384 55.945 56.287 0.069 0.000 1.127 219 K CB 0.377 32.949 32.500 0.121 0.000 0.856 219 K HN 0.573 nan 8.250 nan 0.000 0.514 220 R N 0.578 121.053 120.500 -0.041 0.000 2.679 220 R HA -0.027 4.313 4.340 -0.000 0.000 0.268 220 R C -0.571 175.728 176.300 -0.002 0.000 1.044 220 R CA -0.263 55.807 56.100 -0.051 0.000 1.105 220 R CB 0.080 30.201 30.300 -0.297 0.000 0.989 220 R HN -0.046 nan 8.270 nan 0.000 0.447 221 Y N 2.605 122.875 120.300 -0.050 0.000 2.402 221 Y HA 0.050 4.600 4.550 -0.000 0.000 0.333 221 Y C 0.717 176.574 175.900 -0.071 0.000 1.076 221 Y CA 0.536 58.613 58.100 -0.038 0.000 1.299 221 Y CB 1.183 39.643 38.460 -0.001 0.000 1.197 221 Y HN 0.843 nan 8.280 nan 0.000 0.517 222 T N 1.420 115.585 114.554 -0.648 0.000 3.054 222 T HA 0.349 4.699 4.350 -0.000 0.000 0.255 222 T C 0.950 175.269 174.700 -0.635 0.000 1.035 222 T CA 0.133 61.929 62.100 -0.507 0.000 0.941 222 T CB -0.220 68.468 68.868 -0.301 0.000 1.026 222 T HN 0.742 nan 8.240 nan 0.000 0.533 223 G N 1.673 109.710 108.800 -1.272 0.000 2.570 223 G HA2 0.362 4.322 3.960 -0.000 0.000 0.276 223 G HA3 0.362 4.322 3.960 -0.000 0.000 0.276 223 G C 1.029 175.816 174.900 -0.189 0.000 1.346 223 G CA 0.370 45.062 45.100 -0.679 0.000 1.034 223 G HN 0.369 nan 8.290 nan 0.000 0.512 224 T N -2.984 111.606 114.554 0.059 0.000 3.022 224 T HA 0.198 4.547 4.350 -0.000 0.000 0.250 224 T C 0.994 175.801 174.700 0.178 0.000 1.060 224 T CA 0.114 62.275 62.100 0.102 0.000 1.013 224 T CB 0.010 68.910 68.868 0.053 0.000 0.982 224 T HN 0.475 nan 8.240 nan 0.000 0.508 225 Q N 1.518 121.478 119.800 0.266 0.000 2.492 225 Q HA 0.261 4.601 4.340 -0.000 0.000 0.238 225 Q C 0.025 176.103 176.000 0.129 0.000 1.045 225 Q CA 0.226 56.127 55.803 0.163 0.000 0.934 225 Q CB 0.164 28.970 28.738 0.113 0.000 1.276 225 Q HN 0.318 nan 8.270 nan 0.000 0.521 226 D N 0.862 121.309 120.400 0.078 0.000 2.708 226 D HA -0.246 4.394 4.640 -0.000 0.000 0.236 226 D C -1.120 175.232 176.300 0.087 0.000 1.146 226 D CA 1.168 55.225 54.000 0.094 0.000 0.662 226 D CB -1.697 39.133 40.800 0.050 0.000 1.059 226 D HN 0.872 nan 8.370 nan 0.000 0.428 227 N N -1.290 117.462 118.700 0.086 0.000 2.735 227 N HA -0.165 4.575 4.740 -0.000 0.000 0.248 227 N C 0.823 176.352 175.510 0.032 0.000 1.083 227 N CA 1.506 54.585 53.050 0.047 0.000 0.703 227 N CB -1.228 37.260 38.487 0.003 0.000 1.005 227 N HN 0.921 nan 8.380 nan 0.000 0.550 228 G N -1.687 107.178 108.800 0.109 0.000 2.160 228 G HA2 0.109 4.069 3.960 -0.000 0.000 0.244 228 G HA3 0.109 4.069 3.960 -0.000 0.000 0.244 228 G C 0.841 175.866 174.900 0.208 0.000 1.022 228 G CA 0.589 45.771 45.100 0.136 0.000 0.741 228 G HN 1.608 nan 8.290 nan 0.000 0.508 229 G N -2.332 106.597 108.800 0.215 0.000 2.171 229 G HA2 -0.018 3.941 3.960 -0.000 0.000 0.238 229 G HA3 -0.018 3.941 3.960 -0.000 0.000 0.238 229 G C 1.711 176.640 174.900 0.048 0.000 1.039 229 G CA 1.451 46.633 45.100 0.138 0.000 0.759 229 G HN 2.143 nan 8.290 nan 0.000 0.501 230 V N -3.137 116.741 119.914 -0.060 0.000 2.407 230 V HA -0.105 4.015 4.120 -0.000 0.000 0.248 230 V C 2.026 178.010 176.094 -0.182 0.000 1.055 230 V CA 2.570 64.745 62.300 -0.208 0.000 1.049 230 V CB -0.735 30.731 31.823 -0.594 0.000 0.662 230 V HN 0.511 nan 8.190 nan 0.000 0.455 231 H N -0.718 118.373 119.070 0.036 0.000 2.539 231 H HA 0.420 4.976 4.556 -0.000 0.000 0.267 231 H C 1.700 177.063 175.328 0.058 0.000 0.982 231 H CA 1.030 57.126 56.048 0.080 0.000 1.146 231 H CB 0.102 29.909 29.762 0.075 0.000 1.382 231 H HN 0.444 nan 8.280 nan 0.000 0.577 232 I N -0.398 120.246 120.570 0.123 0.000 3.132 232 I HA -0.085 4.085 4.170 -0.000 0.000 0.255 232 I C 1.422 177.627 176.117 0.145 0.000 1.118 232 I CA 0.146 61.500 61.300 0.090 0.000 1.463 232 I CB 0.105 38.087 38.000 -0.029 0.000 1.356 232 I HN 0.091 nan 8.210 nan 0.000 0.463 233 N N 1.246 120.054 118.700 0.180 0.000 2.519 233 N HA -0.124 4.616 4.740 -0.000 0.000 0.186 233 N C 1.887 177.601 175.510 0.340 0.000 1.062 233 N CA 1.435 54.657 53.050 0.286 0.000 0.910 233 N CB -0.340 38.318 38.487 0.285 0.000 0.958 233 N HN 0.390 nan 8.380 nan 0.000 0.445 234 S N -0.449 115.387 115.700 0.226 0.000 2.419 234 S HA -0.081 4.389 4.470 -0.000 0.000 0.233 234 S C 2.173 176.845 174.600 0.121 0.000 1.016 234 S CA 1.071 59.374 58.200 0.172 0.000 0.974 234 S CB -0.953 62.335 63.200 0.146 0.000 0.786 234 S HN 0.332 nan 8.310 nan 0.000 0.492 235 G N 2.156 111.037 108.800 0.135 0.000 2.469 235 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.220 235 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.220 235 G C 1.331 176.274 174.900 0.071 0.000 1.136 235 G CA 1.115 46.276 45.100 0.101 0.000 0.759 235 G HN 0.596 nan 8.290 nan 0.000 0.562 236 I N 0.628 121.261 120.570 0.106 0.000 2.179 236 I HA -0.150 4.020 4.170 -0.000 0.000 0.242 236 I C 2.491 178.545 176.117 -0.106 0.000 1.088 236 I CA 0.694 62.034 61.300 0.066 0.000 1.357 236 I CB -0.126 37.998 38.000 0.208 0.000 1.051 236 I HN 0.083 nan 8.210 nan 0.000 0.409 237 I N 0.527 120.983 120.570 -0.189 0.000 2.286 237 I HA -0.187 3.983 4.170 -0.000 0.000 0.245 237 I C 2.166 178.193 176.117 -0.150 0.000 1.104 237 I CA 1.331 62.501 61.300 -0.216 0.000 1.397 237 I CB -1.657 36.227 38.000 -0.195 0.000 1.072 237 I HN 0.279 nan 8.210 nan 0.000 0.417 238 N N 1.457 120.111 118.700 -0.077 0.000 2.104 238 N HA -0.226 4.514 4.740 -0.000 0.000 0.190 238 N C 1.827 177.287 175.510 -0.085 0.000 1.024 238 N CA 1.242 54.260 53.050 -0.054 0.000 0.853 238 N CB -0.312 38.190 38.487 0.024 0.000 1.008 238 N HN 0.260 nan 8.380 nan 0.000 0.424 239 K N 1.189 121.529 120.400 -0.102 0.000 2.057 239 K HA 0.056 4.376 4.320 -0.000 0.000 0.207 239 K C 1.786 178.273 176.600 -0.189 0.000 1.049 239 K CA 1.353 57.550 56.287 -0.150 0.000 0.931 239 K CB -0.598 31.802 32.500 -0.166 0.000 0.714 239 K HN 0.111 nan 8.250 nan 0.000 0.440 240 A N 0.507 123.170 122.820 -0.261 0.000 1.902 240 A HA -0.059 4.261 4.320 -0.000 0.000 0.217 240 A C 2.386 179.756 177.584 -0.356 0.000 1.181 240 A CA 2.096 53.886 52.037 -0.411 0.000 0.623 240 A CB -1.109 17.394 19.000 -0.828 0.000 0.818 240 A HN 0.437 nan 8.150 nan 0.000 0.443 241 A N -1.464 121.154 122.820 -0.336 0.000 1.902 241 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 241 A C 2.151 179.532 177.584 -0.338 0.000 1.181 241 A CA 1.657 53.449 52.037 -0.410 0.000 0.623 241 A CB -0.877 17.783 19.000 -0.566 0.000 0.818 241 A HN 0.770 nan 8.150 nan 0.000 0.443 242 Y N 0.568 120.601 120.300 -0.445 0.000 2.165 242 Y HA -0.194 4.356 4.550 -0.000 0.000 0.286 242 Y C 1.910 177.447 175.900 -0.605 0.000 1.155 242 Y CA 1.951 59.598 58.100 -0.755 0.000 1.164 242 Y CB -0.324 37.733 38.460 -0.672 0.000 0.978 242 Y HN 0.217 nan 8.280 nan 0.000 0.513 243 L N -0.425 120.538 121.223 -0.433 0.000 2.046 243 L HA -0.225 4.115 4.340 -0.000 0.000 0.208 243 L C 2.445 179.095 176.870 -0.367 0.000 1.077 243 L CA 1.444 56.047 54.840 -0.395 0.000 0.747 243 L CB -0.539 41.402 42.059 -0.196 0.000 0.896 243 L HN 0.267 nan 8.230 nan 0.000 0.432 244 I N -1.099 119.300 120.570 -0.286 0.000 2.208 244 I HA -0.326 3.844 4.170 -0.000 0.000 0.245 244 I C 2.807 178.787 176.117 -0.229 0.000 1.097 244 I CA 1.477 62.670 61.300 -0.178 0.000 1.363 244 I CB -0.266 37.704 38.000 -0.049 0.000 1.051 244 I HN 0.218 nan 8.210 nan 0.000 0.413 245 S N -0.126 115.368 115.700 -0.344 0.000 2.348 245 S HA -0.132 4.338 4.470 -0.000 0.000 0.219 245 S C 1.945 176.296 174.600 -0.415 0.000 1.033 245 S CA 1.087 59.099 58.200 -0.315 0.000 0.974 245 S CB 0.048 63.090 63.200 -0.263 0.000 0.868 245 S HN 0.351 nan 8.310 nan 0.000 0.459 246 Q N 0.277 119.634 119.800 -0.737 0.000 2.396 246 Q HA 0.322 4.662 4.340 -0.000 0.000 0.209 246 Q C 1.256 176.969 176.000 -0.479 0.000 0.906 246 Q CA 0.638 56.029 55.803 -0.688 0.000 0.927 246 Q CB -0.011 28.038 28.738 -1.148 0.000 1.069 246 Q HN 0.628 nan 8.270 nan 0.000 0.523 247 G N 0.013 108.543 108.800 -0.450 0.000 2.828 247 G HA2 0.150 4.110 3.960 -0.000 0.000 0.463 247 G HA3 0.150 4.110 3.960 -0.000 0.000 0.463 247 G C 0.072 174.853 174.900 -0.198 0.000 1.394 247 G CA -0.042 44.902 45.100 -0.260 0.000 0.862 247 G HN 0.782 nan 8.290 nan 0.000 0.540 248 G N -2.618 106.123 108.800 -0.099 0.000 2.361 248 G HA2 0.597 4.557 3.960 -0.000 0.000 0.331 248 G HA3 0.597 4.557 3.960 -0.000 0.000 0.331 248 G C -0.656 174.245 174.900 0.003 0.000 1.324 248 G CA 0.490 45.568 45.100 -0.037 0.000 0.984 248 G HN 1.841 nan 8.290 nan 0.000 0.586 249 T N 0.476 115.046 114.554 0.026 0.000 2.770 249 T HA 0.615 4.965 4.350 -0.000 0.000 0.283 249 T C -0.890 173.868 174.700 0.096 0.000 0.988 249 T CA -0.191 61.940 62.100 0.051 0.000 0.957 249 T CB 1.240 70.121 68.868 0.023 0.000 0.930 249 T HN 0.839 nan 8.240 nan 0.000 0.443 250 H N 1.971 121.040 119.070 -0.001 0.000 2.744 250 H HA 0.336 4.892 4.556 -0.000 0.000 0.339 250 H C -0.712 174.672 175.328 0.093 0.000 1.004 250 H CA -1.097 54.938 56.048 -0.021 0.000 1.257 250 H CB 0.179 29.962 29.762 0.034 0.000 1.552 250 H HN 0.664 nan 8.280 nan 0.000 0.522 251 Y N 2.992 123.126 120.300 -0.277 0.000 3.396 251 Y HA -0.255 4.295 4.550 -0.000 0.000 0.214 251 Y C 1.630 177.470 175.900 -0.101 0.000 1.203 251 Y CA 1.757 59.714 58.100 -0.239 0.000 1.401 251 Y CB -1.529 36.718 38.460 -0.356 0.000 1.409 251 Y HN 1.108 nan 8.280 nan 0.000 0.594 252 G N -1.915 106.912 108.800 0.046 0.000 2.143 252 G HA2 -0.199 3.760 3.960 -0.000 0.000 0.249 252 G HA3 -0.199 3.760 3.960 -0.000 0.000 0.249 252 G C -0.211 174.722 174.900 0.056 0.000 0.981 252 G CA -0.046 45.080 45.100 0.042 0.000 0.665 252 G HN 0.649 nan 8.290 nan 0.000 0.528 253 V N 1.215 121.179 119.914 0.083 0.000 2.384 253 V HA 0.649 4.769 4.120 -0.000 0.000 0.287 253 V C 0.480 176.619 176.094 0.075 0.000 1.020 253 V CA -0.354 61.997 62.300 0.084 0.000 0.850 253 V CB 1.767 33.660 31.823 0.117 0.000 0.987 253 V HN 0.308 nan 8.190 nan 0.000 0.436 254 S N 3.772 119.499 115.700 0.046 0.000 2.525 254 S HA 0.680 5.150 4.470 -0.000 0.000 0.278 254 S C -0.323 174.286 174.600 0.015 0.000 1.234 254 S CA -0.508 57.708 58.200 0.026 0.000 1.058 254 S CB 1.569 64.777 63.200 0.012 0.000 0.983 254 S HN 0.497 nan 8.310 nan 0.000 0.495 255 V N 3.452 123.362 119.914 -0.006 0.000 2.531 255 V HA 0.365 4.485 4.120 -0.000 0.000 0.301 255 V C -0.333 175.726 176.094 -0.059 0.000 1.034 255 V CA -0.891 61.391 62.300 -0.030 0.000 0.865 255 V CB 1.765 33.557 31.823 -0.052 0.000 0.995 255 V HN 0.662 nan 8.190 nan 0.000 0.424 256 V N 3.672 123.553 119.914 -0.055 0.000 2.455 256 V HA 0.467 4.587 4.120 -0.000 0.000 0.273 256 V C 1.175 177.209 176.094 -0.099 0.000 1.045 256 V CA -0.044 62.215 62.300 -0.069 0.000 0.976 256 V CB 1.109 32.900 31.823 -0.052 0.000 0.993 256 V HN 1.008 nan 8.190 nan 0.000 0.475 257 G N 3.963 112.685 108.800 -0.130 0.000 2.441 257 G HA2 0.403 4.363 3.960 -0.000 0.000 0.243 257 G HA3 0.403 4.363 3.960 -0.000 0.000 0.243 257 G C 0.603 175.423 174.900 -0.134 0.000 1.281 257 G CA -0.298 44.700 45.100 -0.170 0.000 0.854 257 G HN 1.013 nan 8.290 nan 0.000 0.560 258 I N -0.073 120.416 120.570 -0.135 0.000 4.082 258 I HA 0.549 4.719 4.170 -0.000 0.000 0.337 258 I C 0.802 176.856 176.117 -0.104 0.000 1.352 258 I CA 0.067 61.295 61.300 -0.121 0.000 1.097 258 I CB -0.058 37.859 38.000 -0.139 0.000 1.048 258 I HN 0.917 nan 8.210 nan 0.000 0.393 259 G N 1.901 110.636 108.800 -0.109 0.000 2.662 259 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 259 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 259 G C 0.053 174.923 174.900 -0.050 0.000 1.271 259 G CA -0.268 44.783 45.100 -0.082 0.000 0.816 259 G HN 0.283 nan 8.290 nan 0.000 0.608 260 R N -0.106 120.363 120.500 -0.051 0.000 2.090 260 R HA -0.021 4.319 4.340 -0.000 0.000 0.228 260 R C 2.011 178.324 176.300 0.022 0.000 1.110 260 R CA 1.787 57.863 56.100 -0.040 0.000 0.973 260 R CB -0.191 29.998 30.300 -0.185 0.000 0.869 260 R HN 0.600 nan 8.270 nan 0.000 0.440 261 D N 0.526 120.945 120.400 0.032 0.000 2.117 261 D HA -0.126 4.514 4.640 -0.000 0.000 0.197 261 D C 1.611 177.991 176.300 0.134 0.000 0.987 261 D CA 1.319 55.367 54.000 0.081 0.000 0.829 261 D CB 0.014 40.848 40.800 0.057 0.000 0.961 261 D HN 0.154 nan 8.370 nan 0.000 0.460 262 K N -0.150 120.313 120.400 0.104 0.000 2.116 262 K HA -0.012 4.308 4.320 -0.000 0.000 0.203 262 K C 2.022 178.745 176.600 0.205 0.000 1.052 262 K CA 0.132 56.512 56.287 0.154 0.000 0.952 262 K CB -0.129 32.370 32.500 -0.003 0.000 0.729 262 K HN 0.042 nan 8.250 nan 0.000 0.446 263 L N 1.091 122.398 121.223 0.139 0.000 2.013 263 L HA -0.132 4.208 4.340 -0.000 0.000 0.212 263 L C 2.075 179.108 176.870 0.273 0.000 1.073 263 L CA 2.241 57.183 54.840 0.170 0.000 0.753 263 L CB -1.004 41.069 42.059 0.025 0.000 0.890 263 L HN 0.172 nan 8.230 nan 0.000 0.432 264 G N -0.864 108.090 108.800 0.257 0.000 2.418 264 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.217 264 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.217 264 G C 1.670 176.960 174.900 0.650 0.000 1.158 264 G CA 0.896 46.274 45.100 0.463 0.000 0.771 264 G HN 0.450 nan 8.290 nan 0.000 0.545 265 K N -0.179 120.511 120.400 0.484 0.000 2.057 265 K HA 0.058 4.378 4.320 -0.000 0.000 0.207 265 K C 2.448 179.308 176.600 0.435 0.000 1.049 265 K CA 0.899 57.455 56.287 0.448 0.000 0.931 265 K CB -0.209 32.494 32.500 0.338 0.000 0.714 265 K HN 0.329 nan 8.250 nan 0.000 0.440 266 I N -0.123 120.704 120.570 0.429 0.000 2.202 266 I HA -0.238 3.932 4.170 -0.000 0.000 0.242 266 I C 1.898 178.208 176.117 0.321 0.000 1.091 266 I CA 1.256 62.771 61.300 0.358 0.000 1.368 266 I CB -0.149 38.064 38.000 0.356 0.000 1.058 266 I HN 0.017 nan 8.210 nan 0.000 0.410 267 F N -0.527 119.601 119.950 0.297 0.000 2.293 267 F HA -0.168 4.359 4.527 -0.000 0.000 0.297 267 F C 2.368 178.415 175.800 0.412 0.000 1.089 267 F CA 1.094 59.279 58.000 0.309 0.000 1.377 267 F CB -0.651 38.467 39.000 0.196 0.000 1.051 267 F HN 0.017 nan 8.300 nan 0.000 0.511 268 Y N 0.688 121.305 120.300 0.528 0.000 2.200 268 Y HA -0.175 4.375 4.550 -0.000 0.000 0.290 268 Y C 2.707 178.659 175.900 0.085 0.000 1.137 268 Y CA 1.646 59.855 58.100 0.181 0.000 1.163 268 Y CB -0.347 38.006 38.460 -0.179 0.000 0.988 268 Y HN -0.096 nan 8.280 nan 0.000 0.518 269 R N 0.166 120.785 120.500 0.198 0.000 2.073 269 R HA -0.177 4.163 4.340 -0.000 0.000 0.234 269 R C 2.389 178.695 176.300 0.010 0.000 1.134 269 R CA 1.449 57.593 56.100 0.073 0.000 0.952 269 R CB -0.595 29.800 30.300 0.158 0.000 0.850 269 R HN 0.426 nan 8.270 nan 0.000 0.433 270 A N 0.891 123.755 122.820 0.073 0.000 1.908 270 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 270 A C 2.036 179.620 177.584 -0.000 0.000 1.181 270 A CA 1.362 53.442 52.037 0.071 0.000 0.627 270 A CB -0.667 18.275 19.000 -0.097 0.000 0.818 270 A HN 0.387 nan 8.150 nan 0.000 0.445 271 L N 0.333 121.532 121.223 -0.039 0.000 2.046 271 L HA -0.120 4.219 4.340 -0.000 0.000 0.208 271 L C 2.584 179.334 176.870 -0.200 0.000 1.077 271 L CA 2.894 57.684 54.840 -0.082 0.000 0.747 271 L CB -0.631 41.383 42.059 -0.075 0.000 0.896 271 L HN 0.575 nan 8.230 nan 0.000 0.432 272 T N -5.055 109.290 114.554 -0.348 0.000 3.037 272 T HA 0.044 4.394 4.350 -0.000 0.000 0.251 272 T C 1.468 175.996 174.700 -0.287 0.000 1.079 272 T CA 0.254 62.135 62.100 -0.365 0.000 1.067 272 T CB 0.073 68.605 68.868 -0.559 0.000 0.948 272 T HN 0.392 nan 8.240 nan 0.000 0.496 273 Q N -1.031 118.568 119.800 -0.335 0.000 2.322 273 Q HA 0.258 4.598 4.340 -0.000 0.000 0.250 273 Q C 0.532 176.140 176.000 -0.654 0.000 0.853 273 Q CA 0.412 55.889 55.803 -0.544 0.000 0.951 273 Q CB 0.509 28.751 28.738 -0.826 0.000 1.114 273 Q HN 0.606 nan 8.270 nan 0.000 0.523 274 Y N -0.175 120.080 120.300 -0.076 0.000 2.572 274 Y HA 0.291 4.841 4.550 -0.000 0.000 0.274 274 Y C 0.875 176.742 175.900 -0.057 0.000 1.135 274 Y CA -0.415 57.645 58.100 -0.066 0.000 1.230 274 Y CB 0.751 39.164 38.460 -0.078 0.000 1.293 274 Y HN -0.128 nan 8.280 nan 0.000 0.501 275 L N 1.358 122.628 121.223 0.077 0.000 2.436 275 L HA 0.359 4.699 4.340 -0.000 0.000 0.265 275 L C 0.675 177.563 176.870 0.029 0.000 1.168 275 L CA -0.108 54.763 54.840 0.051 0.000 0.815 275 L CB 0.875 42.963 42.059 0.048 0.000 1.109 275 L HN 0.158 nan 8.230 nan 0.000 0.462 276 T N -1.808 112.767 114.554 0.036 0.000 2.888 276 T HA 0.425 4.775 4.350 -0.000 0.000 0.288 276 T C -2.240 172.482 174.700 0.036 0.000 1.063 276 T CA -1.929 60.186 62.100 0.026 0.000 1.010 276 T CB 1.920 70.802 68.868 0.022 0.000 1.214 276 T HN 0.220 nan 8.240 nan 0.000 0.533 277 P HA -0.053 nan 4.420 nan 0.000 0.217 277 P C 1.210 178.538 177.300 0.046 0.000 1.148 277 P CA 1.499 64.622 63.100 0.038 0.000 0.828 277 P CB -0.082 31.633 31.700 0.025 0.000 0.783 278 T N -6.068 108.508 114.554 0.038 0.000 3.176 278 T HA 0.248 4.598 4.350 -0.000 0.000 0.263 278 T C 0.541 175.266 174.700 0.042 0.000 1.021 278 T CA -0.377 61.744 62.100 0.036 0.000 0.905 278 T CB -0.682 68.200 68.868 0.023 0.000 1.057 278 T HN -0.207 nan 8.240 nan 0.000 0.558 279 S N 4.024 119.757 115.700 0.055 0.000 2.546 279 S HA 0.254 4.724 4.470 -0.000 0.000 0.290 279 S C 0.634 175.291 174.600 0.095 0.000 1.290 279 S CA -0.519 57.719 58.200 0.064 0.000 1.069 279 S CB 0.027 63.270 63.200 0.071 0.000 0.846 279 S HN 0.869 nan 8.310 nan 0.000 0.495 280 N N 1.727 120.481 118.700 0.089 0.000 2.604 280 N HA 0.354 5.094 4.740 -0.000 0.000 0.297 280 N C 0.502 176.175 175.510 0.270 0.000 1.266 280 N CA -0.834 52.293 53.050 0.129 0.000 0.961 280 N CB -0.194 38.320 38.487 0.046 0.000 1.166 280 N HN 0.273 nan 8.380 nan 0.000 0.601 281 F N -0.408 119.578 119.950 0.061 0.000 2.126 281 F HA -0.112 4.415 4.527 -0.000 0.000 0.299 281 F C 2.729 178.493 175.800 -0.060 0.000 1.096 281 F CA 1.088 59.126 58.000 0.064 0.000 1.255 281 F CB -1.275 37.796 39.000 0.118 0.000 0.997 281 F HN 0.592 nan 8.300 nan 0.000 0.479 282 S N -0.437 115.321 115.700 0.097 0.000 2.374 282 S HA -0.249 4.221 4.470 -0.000 0.000 0.227 282 S C 1.969 176.501 174.600 -0.113 0.000 1.037 282 S CA 1.658 59.819 58.200 -0.065 0.000 1.024 282 S CB -0.230 62.925 63.200 -0.075 0.000 0.861 282 S HN 0.520 nan 8.310 nan 0.000 0.456 283 Q N -0.158 119.611 119.800 -0.052 0.000 2.172 283 Q HA -0.016 4.324 4.340 -0.000 0.000 0.200 283 Q C 2.196 178.128 176.000 -0.113 0.000 0.964 283 Q CA 1.207 56.967 55.803 -0.072 0.000 0.855 283 Q CB -0.268 28.459 28.738 -0.018 0.000 0.918 283 Q HN 0.502 nan 8.270 nan 0.000 0.444 284 L N 1.120 122.295 121.223 -0.080 0.000 2.046 284 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 284 L C 2.389 178.991 176.870 -0.446 0.000 1.077 284 L CA 1.783 56.537 54.840 -0.144 0.000 0.747 284 L CB -0.406 41.662 42.059 0.014 0.000 0.896 284 L HN 0.052 nan 8.230 nan 0.000 0.432 285 R N -0.346 119.722 120.500 -0.719 0.000 2.083 285 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 285 R C 2.140 178.056 176.300 -0.639 0.000 1.137 285 R CA 1.652 57.012 56.100 -1.233 0.000 0.951 285 R CB -0.512 29.156 30.300 -1.054 0.000 0.851 285 R HN 0.523 nan 8.270 nan 0.000 0.434 286 A N 0.714 123.292 122.820 -0.404 0.000 1.908 286 A HA -0.121 4.199 4.320 -0.000 0.000 0.218 286 A C 2.394 179.778 177.584 -0.334 0.000 1.181 286 A CA 1.803 53.659 52.037 -0.303 0.000 0.627 286 A CB -0.831 18.035 19.000 -0.223 0.000 0.818 286 A HN 0.582 nan 8.150 nan 0.000 0.445 287 A N -0.251 122.384 122.820 -0.309 0.000 1.902 287 A HA 0.173 4.493 4.320 -0.000 0.000 0.217 287 A C 2.512 179.926 177.584 -0.283 0.000 1.181 287 A CA 2.125 53.988 52.037 -0.290 0.000 0.623 287 A CB -1.012 17.923 19.000 -0.109 0.000 0.818 287 A HN 1.064 nan 8.150 nan 0.000 0.443 288 A N -0.684 121.942 122.820 -0.323 0.000 1.930 288 A HA 0.045 4.365 4.320 -0.000 0.000 0.217 288 A C 2.222 179.715 177.584 -0.152 0.000 1.175 288 A CA 1.653 53.527 52.037 -0.271 0.000 0.627 288 A CB -0.870 17.939 19.000 -0.318 0.000 0.815 288 A HN 0.359 nan 8.150 nan 0.000 0.443 289 V N -0.116 119.678 119.914 -0.199 0.000 2.343 289 V HA -0.287 3.833 4.120 -0.000 0.000 0.247 289 V C 2.764 178.778 176.094 -0.134 0.000 1.051 289 V CA 2.414 64.638 62.300 -0.126 0.000 1.036 289 V CB -0.686 31.049 31.823 -0.146 0.000 0.654 289 V HN 0.720 nan 8.190 nan 0.000 0.451 290 Q N 0.236 119.884 119.800 -0.253 0.000 2.119 290 Q HA -0.146 4.194 4.340 -0.000 0.000 0.201 290 Q C 2.292 178.190 176.000 -0.170 0.000 0.972 290 Q CA 2.185 57.800 55.803 -0.312 0.000 0.847 290 Q CB -0.383 27.958 28.738 -0.662 0.000 0.903 290 Q HN 0.623 nan 8.270 nan 0.000 0.433 291 S N 0.040 115.685 115.700 -0.093 0.000 2.368 291 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 291 S C 1.925 176.583 174.600 0.097 0.000 1.030 291 S CA 0.983 59.249 58.200 0.109 0.000 0.999 291 S CB -0.558 62.725 63.200 0.139 0.000 0.844 291 S HN 0.599 nan 8.310 nan 0.000 0.459 292 A N 1.305 124.190 122.820 0.107 0.000 1.930 292 A HA -0.082 4.238 4.320 -0.000 0.000 0.217 292 A C 2.304 179.995 177.584 0.179 0.000 1.175 292 A CA 1.884 54.061 52.037 0.233 0.000 0.627 292 A CB -1.225 17.900 19.000 0.208 0.000 0.815 292 A HN 0.467 nan 8.150 nan 0.000 0.443 293 T N 0.428 115.025 114.554 0.072 0.000 2.708 293 T HA -0.129 4.221 4.350 -0.000 0.000 0.266 293 T C 1.492 176.203 174.700 0.019 0.000 1.037 293 T CA 1.561 63.685 62.100 0.040 0.000 1.146 293 T CB -0.427 68.436 68.868 -0.008 0.000 0.865 293 T HN 0.470 nan 8.240 nan 0.000 0.435 294 D N 1.088 121.495 120.400 0.011 0.000 2.123 294 D HA -0.025 4.614 4.640 -0.000 0.000 0.196 294 D C 2.057 178.305 176.300 -0.086 0.000 0.992 294 D CA 0.898 54.898 54.000 -0.000 0.000 0.833 294 D CB -0.307 40.529 40.800 0.059 0.000 0.954 294 D HN 0.325 nan 8.370 nan 0.000 0.455 295 L N -1.333 119.773 121.223 -0.195 0.000 2.162 295 L HA -0.067 4.273 4.340 -0.000 0.000 0.205 295 L C 1.492 177.928 176.870 -0.723 0.000 1.086 295 L CA 0.771 55.281 54.840 -0.550 0.000 0.778 295 L CB 0.013 41.542 42.059 -0.884 0.000 0.928 295 L HN 0.046 nan 8.230 nan 0.000 0.446 296 Y N -1.014 119.309 120.300 0.040 0.000 2.441 296 Y HA 0.501 5.051 4.550 -0.000 0.000 0.266 296 Y C 0.974 176.887 175.900 0.021 0.000 1.093 296 Y CA -0.083 58.035 58.100 0.031 0.000 1.246 296 Y CB 0.640 39.120 38.460 0.033 0.000 1.262 296 Y HN 0.011 nan 8.280 nan 0.000 0.518 297 G N 0.336 109.208 108.800 0.120 0.000 2.770 297 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 297 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 297 G C 0.671 175.613 174.900 0.069 0.000 1.180 297 G CA -0.214 44.931 45.100 0.075 0.000 0.767 297 G HN 0.402 nan 8.290 nan 0.000 0.646 298 S N -0.568 115.155 115.700 0.038 0.000 2.402 298 S HA -0.172 4.298 4.470 -0.000 0.000 0.233 298 S C 2.161 176.777 174.600 0.027 0.000 1.030 298 S CA 2.812 61.027 58.200 0.024 0.000 1.003 298 S CB -0.396 62.808 63.200 0.008 0.000 0.813 298 S HN 2.357 nan 8.310 nan 0.000 0.477 299 T N 0.170 114.743 114.554 0.031 0.000 3.163 299 T HA 0.345 4.695 4.350 -0.000 0.000 0.252 299 T C 0.596 175.315 174.700 0.030 0.000 1.056 299 T CA 0.032 62.147 62.100 0.025 0.000 0.947 299 T CB -0.439 68.441 68.868 0.019 0.000 1.016 299 T HN 0.544 nan 8.240 nan 0.000 0.554 300 S N 0.675 116.404 115.700 0.048 0.000 2.593 300 S HA 0.203 4.673 4.470 -0.000 0.000 0.269 300 S C 1.291 175.900 174.600 0.015 0.000 1.334 300 S CA -0.563 57.665 58.200 0.047 0.000 1.015 300 S CB 1.432 64.694 63.200 0.103 0.000 0.912 300 S HN 0.230 nan 8.310 nan 0.000 0.541 301 Q N 1.055 120.847 119.800 -0.013 0.000 2.152 301 Q HA -0.195 4.145 4.340 -0.000 0.000 0.206 301 Q C 1.616 177.587 176.000 -0.048 0.000 0.985 301 Q CA 2.324 58.106 55.803 -0.034 0.000 0.863 301 Q CB -0.621 28.085 28.738 -0.053 0.000 0.904 301 Q HN 0.897 nan 8.270 nan 0.000 0.422 302 E N -0.968 119.178 120.200 -0.090 0.000 2.058 302 E HA -0.141 4.209 4.350 -0.000 0.000 0.194 302 E C 2.001 178.607 176.600 0.009 0.000 0.997 302 E CA 1.522 57.853 56.400 -0.114 0.000 0.801 302 E CB -0.338 29.165 29.700 -0.328 0.000 0.746 302 E HN 0.196 nan 8.360 nan 0.000 0.450 303 V N 1.051 120.996 119.914 0.052 0.000 2.287 303 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 303 V C 2.230 178.349 176.094 0.042 0.000 1.053 303 V CA 1.920 64.256 62.300 0.060 0.000 1.027 303 V CB -0.909 30.947 31.823 0.055 0.000 0.646 303 V HN 0.385 nan 8.190 nan 0.000 0.447 304 A N -0.455 122.380 122.820 0.025 0.000 1.883 304 A HA -0.231 4.089 4.320 -0.000 0.000 0.217 304 A C 2.479 180.079 177.584 0.027 0.000 1.186 304 A CA 2.438 54.487 52.037 0.021 0.000 0.624 304 A CB -0.736 18.269 19.000 0.008 0.000 0.822 304 A HN 0.524 nan 8.150 nan 0.000 0.444 305 S N -0.557 115.151 115.700 0.015 0.000 2.383 305 S HA -0.097 4.373 4.470 -0.000 0.000 0.227 305 S C 1.888 176.518 174.600 0.051 0.000 1.026 305 S CA 1.242 59.447 58.200 0.009 0.000 0.981 305 S CB -0.430 62.754 63.200 -0.028 0.000 0.818 305 S HN 0.343 nan 8.310 nan 0.000 0.472 306 V N 2.420 122.391 119.914 0.095 0.000 2.287 306 V HA -0.239 3.880 4.120 -0.000 0.000 0.248 306 V C 2.305 178.560 176.094 0.268 0.000 1.053 306 V CA 1.688 64.110 62.300 0.204 0.000 1.027 306 V CB -0.600 31.345 31.823 0.205 0.000 0.646 306 V HN 0.459 nan 8.190 nan 0.000 0.447 307 K N -0.287 120.207 120.400 0.157 0.000 2.032 307 K HA -0.261 4.059 4.320 -0.000 0.000 0.209 307 K C 2.277 178.959 176.600 0.137 0.000 1.048 307 K CA 1.876 58.243 56.287 0.134 0.000 0.927 307 K CB -0.319 32.218 32.500 0.061 0.000 0.712 307 K HN 0.538 nan 8.250 nan 0.000 0.441 308 Q N 0.311 120.165 119.800 0.090 0.000 2.077 308 Q HA -0.188 4.152 4.340 -0.000 0.000 0.206 308 Q C 2.240 178.283 176.000 0.071 0.000 0.989 308 Q CA 1.809 57.652 55.803 0.067 0.000 0.853 308 Q CB -0.282 28.477 28.738 0.034 0.000 0.907 308 Q HN 0.389 nan 8.270 nan 0.000 0.418 309 A N 0.148 122.993 122.820 0.043 0.000 1.873 309 A HA -0.156 4.164 4.320 -0.000 0.000 0.215 309 A C 1.797 179.326 177.584 -0.091 0.000 1.186 309 A CA 1.187 53.189 52.037 -0.059 0.000 0.616 309 A CB -0.741 18.161 19.000 -0.163 0.000 0.823 309 A HN 0.315 nan 8.150 nan 0.000 0.442 310 F N 0.588 120.554 119.950 0.028 0.000 2.186 310 F HA -0.136 4.391 4.527 -0.000 0.000 0.299 310 F C 2.124 177.928 175.800 0.007 0.000 1.090 310 F CA 1.572 59.575 58.000 0.006 0.000 1.307 310 F CB -0.316 38.673 39.000 -0.019 0.000 1.019 310 F HN 0.189 nan 8.300 nan 0.000 0.489 311 D N 0.215 120.724 120.400 0.181 0.000 2.104 311 D HA -0.197 4.443 4.640 -0.000 0.000 0.194 311 D C 2.368 178.750 176.300 0.137 0.000 0.994 311 D CA 1.530 55.604 54.000 0.124 0.000 0.830 311 D CB -0.681 40.179 40.800 0.101 0.000 0.959 311 D HN 0.229 nan 8.370 nan 0.000 0.452 312 A N 0.551 123.463 122.820 0.153 0.000 1.940 312 A HA -0.155 4.165 4.320 -0.000 0.000 0.219 312 A C 2.201 180.005 177.584 0.365 0.000 1.176 312 A CA 1.925 54.112 52.037 0.249 0.000 0.631 312 A CB -0.559 18.592 19.000 0.252 0.000 0.814 312 A HN 0.268 nan 8.150 nan 0.000 0.446 313 V N -3.782 116.252 119.914 0.200 0.000 3.577 313 V HA 0.539 4.659 4.120 -0.000 0.000 0.294 313 V C 1.185 177.064 176.094 -0.357 0.000 1.317 313 V CA 0.491 62.849 62.300 0.096 0.000 1.169 313 V CB -0.970 30.892 31.823 0.064 0.000 1.011 313 V HN 1.527 nan 8.190 nan 0.000 0.426 314 G N 0.139 108.750 108.800 -0.316 0.000 2.176 314 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.252 314 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.252 314 G C -0.043 174.754 174.900 -0.170 0.000 1.024 314 G CA 0.166 45.040 45.100 -0.378 0.000 0.755 314 G HN 0.938 nan 8.290 nan 0.000 0.507 315 V N 1.396 121.275 119.914 -0.059 0.000 2.328 315 V HA 0.509 4.629 4.120 -0.000 0.000 0.278 315 V C 0.373 176.449 176.094 -0.029 0.000 1.021 315 V CA -0.782 61.478 62.300 -0.067 0.000 0.838 315 V CB 1.467 33.386 31.823 0.160 0.000 0.999 315 V HN 0.240 nan 8.190 nan 0.000 0.447 316 K N 0.000 120.332 120.400 -0.113 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.236 56.287 -0.085 0.000 0.838 316 K CB 0.000 32.462 32.500 -0.064 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543