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 1tmn_1_E DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGDGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSEM 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 0.000 176.106 176.117 -0.018 0.000 1.063 1 I CA 0.000 61.240 61.300 -0.100 0.000 1.566 1 I CB 0.000 37.813 38.000 -0.312 0.000 1.214 2 T N 3.641 118.180 114.554 -0.025 0.000 2.767 2 T HA 0.804 5.154 4.350 -0.000 0.000 0.284 2 T C 0.102 174.806 174.700 0.007 0.000 0.973 2 T CA -0.372 61.731 62.100 0.004 0.000 0.996 2 T CB 1.567 70.435 68.868 -0.001 0.000 0.927 2 T HN 0.940 nan 8.240 nan 0.000 0.456 3 G N 1.016 109.835 108.800 0.033 0.000 2.494 3 G HA2 0.512 4.472 3.960 -0.000 0.000 0.308 3 G HA3 0.512 4.472 3.960 -0.000 0.000 0.308 3 G C -1.214 173.737 174.900 0.085 0.000 1.263 3 G CA -0.591 44.535 45.100 0.043 0.000 0.840 3 G HN 0.639 nan 8.290 nan 0.000 0.479 4 T N 0.463 115.098 114.554 0.135 0.000 2.749 4 T HA 0.566 4.916 4.350 -0.000 0.000 0.287 4 T C 0.337 175.138 174.700 0.170 0.000 0.970 4 T CA -0.113 62.077 62.100 0.150 0.000 0.980 4 T CB 0.341 69.323 68.868 0.189 0.000 0.924 4 T HN 0.583 nan 8.240 nan 0.000 0.456 5 S N 4.066 119.837 115.700 0.120 0.000 2.533 5 S HA 0.469 4.939 4.470 -0.000 0.000 0.282 5 S C 0.585 175.258 174.600 0.121 0.000 1.304 5 S CA -0.479 57.789 58.200 0.113 0.000 1.063 5 S CB 0.428 63.667 63.200 0.065 0.000 0.881 5 S HN 0.982 nan 8.310 nan 0.000 0.493 6 T N -1.008 113.631 114.554 0.142 0.000 2.754 6 T HA 0.686 5.036 4.350 -0.000 0.000 0.296 6 T C -1.027 173.734 174.700 0.102 0.000 1.205 6 T CA -0.829 61.349 62.100 0.130 0.000 1.009 6 T CB 0.865 69.853 68.868 0.200 0.000 1.368 6 T HN 0.271 nan 8.240 nan 0.000 0.509 7 V N 0.587 120.541 119.914 0.066 0.000 2.487 7 V HA 0.803 4.923 4.120 -0.000 0.000 0.298 7 V C 0.725 176.831 176.094 0.019 0.000 1.028 7 V CA -0.322 62.002 62.300 0.040 0.000 0.860 7 V CB 1.326 33.165 31.823 0.027 0.000 0.991 7 V HN 1.339 nan 8.190 nan 0.000 0.427 8 G N 1.999 110.814 108.800 0.024 0.000 2.597 8 G HA2 0.698 4.658 3.960 -0.000 0.000 0.317 8 G HA3 0.698 4.658 3.960 -0.000 0.000 0.317 8 G C -1.364 173.544 174.900 0.014 0.000 1.230 8 G CA -0.743 44.383 45.100 0.043 0.000 0.996 8 G HN 0.696 nan 8.290 nan 0.000 0.490 9 V N -0.565 119.361 119.914 0.019 0.000 2.735 9 V HA 0.949 5.068 4.120 -0.000 0.000 0.310 9 V C 0.193 176.104 176.094 -0.305 0.000 1.061 9 V CA 0.426 62.689 62.300 -0.061 0.000 0.913 9 V CB 1.732 33.590 31.823 0.058 0.000 1.005 9 V HN 1.384 nan 8.190 nan 0.000 0.428 10 G N 4.506 113.059 108.800 -0.411 0.000 2.708 10 G HA2 0.691 4.651 3.960 -0.000 0.000 0.289 10 G HA3 0.691 4.651 3.960 -0.000 0.000 0.289 10 G C -1.764 172.913 174.900 -0.373 0.000 1.416 10 G CA -1.048 43.685 45.100 -0.611 0.000 0.829 10 G HN 0.859 nan 8.290 nan 0.000 0.480 11 R N -0.504 119.857 120.500 -0.232 0.000 2.599 11 R HA 0.630 4.970 4.340 -0.000 0.000 0.295 11 R C 0.593 176.844 176.300 -0.081 0.000 0.963 11 R CA -0.110 55.976 56.100 -0.022 0.000 0.883 11 R CB 1.500 31.927 30.300 0.211 0.000 1.171 11 R HN 0.826 nan 8.270 nan 0.000 0.450 12 G N 0.932 109.665 108.800 -0.111 0.000 2.563 12 G HA2 0.141 4.101 3.960 -0.000 0.000 0.283 12 G HA3 0.141 4.101 3.960 -0.000 0.000 0.283 12 G C 0.754 175.627 174.900 -0.045 0.000 1.309 12 G CA -0.545 44.479 45.100 -0.126 0.000 1.022 12 G HN 0.440 nan 8.290 nan 0.000 0.501 13 V N -0.294 119.598 119.914 -0.037 0.000 2.380 13 V HA -0.132 3.988 4.120 -0.000 0.000 0.251 13 V C 2.337 178.448 176.094 0.028 0.000 1.063 13 V CA 1.218 63.523 62.300 0.008 0.000 1.055 13 V CB -0.456 31.376 31.823 0.016 0.000 0.657 13 V HN 0.329 nan 8.190 nan 0.000 0.455 14 L N 0.226 121.463 121.223 0.023 0.000 2.629 14 L HA 0.406 4.746 4.340 -0.000 0.000 0.230 14 L C 1.705 178.586 176.870 0.020 0.000 1.151 14 L CA 1.095 55.951 54.840 0.027 0.000 0.924 14 L CB -0.595 41.481 42.059 0.030 0.000 1.137 14 L HN 0.474 nan 8.230 nan 0.000 0.457 15 G N -0.539 108.272 108.800 0.019 0.000 2.157 15 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.248 15 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.248 15 G C 0.031 174.943 174.900 0.021 0.000 0.979 15 G CA 0.312 45.430 45.100 0.030 0.000 0.650 15 G HN 0.490 nan 8.290 nan 0.000 0.529 16 D N 0.178 120.573 120.400 -0.008 0.000 2.302 16 D HA 0.424 5.064 4.640 -0.000 0.000 0.248 16 D C 0.205 176.476 176.300 -0.047 0.000 1.094 16 D CA -0.382 53.600 54.000 -0.030 0.000 0.897 16 D CB 1.097 41.864 40.800 -0.055 0.000 1.200 16 D HN 0.404 nan 8.370 nan 0.000 0.429 17 Q N 1.007 120.795 119.800 -0.021 0.000 2.267 17 Q HA 0.280 4.620 4.340 -0.000 0.000 0.255 17 Q C -0.653 175.291 176.000 -0.094 0.000 0.923 17 Q CA -0.604 55.198 55.803 -0.001 0.000 0.925 17 Q CB 0.700 29.491 28.738 0.090 0.000 1.195 17 Q HN 0.568 nan 8.270 nan 0.000 0.417 18 K N 2.099 122.410 120.400 -0.149 0.000 2.508 18 K HA 0.477 4.797 4.320 -0.000 0.000 0.260 18 K C -1.110 175.415 176.600 -0.125 0.000 0.949 18 K CA -1.074 55.081 56.287 -0.219 0.000 0.834 18 K CB 1.169 33.334 32.500 -0.559 0.000 1.365 18 K HN 0.356 nan 8.250 nan 0.000 0.437 19 N N 2.151 120.830 118.700 -0.035 0.000 2.479 19 N HA 0.417 5.157 4.740 -0.000 0.000 0.285 19 N C -0.326 175.213 175.510 0.048 0.000 1.075 19 N CA -0.449 52.605 53.050 0.007 0.000 0.967 19 N CB 1.052 39.559 38.487 0.035 0.000 1.137 19 N HN 0.613 nan 8.380 nan 0.000 0.472 20 I N -1.434 119.130 120.570 -0.010 0.000 2.689 20 I HA 0.495 4.665 4.170 -0.000 0.000 0.299 20 I C -0.584 175.535 176.117 0.004 0.000 1.059 20 I CA -1.102 60.200 61.300 0.002 0.000 1.055 20 I CB 1.945 39.894 38.000 -0.086 0.000 1.243 20 I HN 0.158 nan 8.210 nan 0.000 0.425 21 N N 3.149 121.867 118.700 0.029 0.000 2.411 21 N HA 0.380 5.120 4.740 -0.000 0.000 0.259 21 N C -0.307 175.272 175.510 0.115 0.000 1.103 21 N CA -0.132 52.947 53.050 0.047 0.000 0.954 21 N CB 1.134 39.612 38.487 -0.015 0.000 1.085 21 N HN 0.796 nan 8.380 nan 0.000 0.485 22 T N -1.212 113.405 114.554 0.104 0.000 2.910 22 T HA 0.580 4.930 4.350 -0.000 0.000 0.287 22 T C -0.315 174.515 174.700 0.217 0.000 1.050 22 T CA -0.796 61.397 62.100 0.155 0.000 1.011 22 T CB 1.783 70.785 68.868 0.223 0.000 1.195 22 T HN 0.145 nan 8.240 nan 0.000 0.540 23 T N 1.688 116.417 114.554 0.292 0.000 2.879 23 T HA 0.442 4.792 4.350 -0.000 0.000 0.290 23 T C -1.881 173.044 174.700 0.375 0.000 0.993 23 T CA -0.455 61.816 62.100 0.286 0.000 0.975 23 T CB 0.753 69.743 68.868 0.203 0.000 0.981 23 T HN 0.630 nan 8.240 nan 0.000 0.439 24 Y N 2.476 122.868 120.300 0.153 0.000 2.335 24 Y HA 0.606 5.156 4.550 -0.000 0.000 0.339 24 Y C 0.052 175.949 175.900 -0.005 0.000 0.987 24 Y CA -0.790 57.285 58.100 -0.042 0.000 1.140 24 Y CB 1.241 39.632 38.460 -0.115 0.000 1.173 24 Y HN 0.575 nan 8.280 nan 0.000 0.486 25 S N 5.041 120.378 115.700 -0.606 0.000 2.689 25 S HA 0.249 4.719 4.470 -0.000 0.000 0.151 25 S C 0.304 174.638 174.600 -0.444 0.000 1.155 25 S CA 0.340 58.244 58.200 -0.494 0.000 1.144 25 S CB -0.327 62.838 63.200 -0.059 0.000 1.526 25 S HN 1.239 nan 8.310 nan 0.000 0.419 26 T N 2.003 116.042 114.554 -0.858 0.000 12.380 26 T HA -0.292 4.058 4.350 -0.000 0.000 0.415 26 T C 0.135 174.509 174.700 -0.544 0.000 1.471 26 T CA 2.096 63.863 62.100 -0.555 0.000 2.420 26 T CB -1.917 66.769 68.868 -0.305 0.000 2.818 26 T HN 0.660 nan 8.240 nan 0.000 0.798 27 Y N -0.369 119.726 120.300 -0.342 0.000 2.565 27 Y HA 0.662 5.211 4.550 -0.000 0.000 0.325 27 Y C 0.101 175.737 175.900 -0.441 0.000 1.221 27 Y CA -0.994 56.887 58.100 -0.364 0.000 1.316 27 Y CB 0.774 38.914 38.460 -0.533 0.000 1.404 27 Y HN 0.253 nan 8.280 nan 0.000 0.527 28 Y N 0.400 120.756 120.300 0.094 0.000 2.335 28 Y HA 0.331 4.881 4.550 -0.000 0.000 0.339 28 Y C -1.031 174.873 175.900 0.005 0.000 0.987 28 Y CA -0.805 57.386 58.100 0.153 0.000 1.140 28 Y CB 0.313 38.913 38.460 0.234 0.000 1.173 28 Y HN 0.349 nan 8.280 nan 0.000 0.486 29 Y N 2.336 122.844 120.300 0.348 0.000 2.376 29 Y HA 0.361 4.911 4.550 -0.000 0.000 0.325 29 Y C 0.144 176.103 175.900 0.098 0.000 1.199 29 Y CA -1.117 57.116 58.100 0.222 0.000 1.206 29 Y CB 0.961 39.496 38.460 0.125 0.000 1.229 29 Y HN 0.417 nan 8.280 nan 0.000 0.480 30 L N 3.213 124.502 121.223 0.111 0.000 2.391 30 L HA 0.184 4.524 4.340 -0.000 0.000 0.249 30 L C -0.253 176.431 176.870 -0.309 0.000 1.308 30 L CA 0.294 54.873 54.840 -0.435 0.000 1.209 30 L CB -0.435 41.187 42.059 -0.729 0.000 1.401 30 L HN 0.555 nan 8.230 nan 0.000 0.416 31 Q N 1.804 121.544 119.800 -0.101 0.000 2.303 31 Q HA 0.188 4.528 4.340 -0.000 0.000 0.267 31 Q C -1.323 174.632 176.000 -0.075 0.000 1.011 31 Q CA -0.679 55.044 55.803 -0.134 0.000 0.740 31 Q CB 2.063 30.777 28.738 -0.039 0.000 1.250 31 Q HN 0.266 nan 8.270 nan 0.000 0.458 32 D N 3.166 123.480 120.400 -0.142 0.000 2.373 32 D HA 0.179 4.818 4.640 -0.000 0.000 0.227 32 D C -0.336 175.833 176.300 -0.219 0.000 1.091 32 D CA -0.229 53.691 54.000 -0.132 0.000 0.840 32 D CB 0.956 41.619 40.800 -0.229 0.000 1.060 32 D HN 0.661 nan 8.370 nan 0.000 0.502 33 N N 1.215 119.840 118.700 -0.125 0.000 2.336 33 N HA -0.049 4.691 4.740 -0.000 0.000 0.189 33 N C 1.330 176.781 175.510 -0.098 0.000 1.113 33 N CA 0.472 53.462 53.050 -0.099 0.000 0.858 33 N CB 0.490 38.960 38.487 -0.029 0.000 0.970 33 N HN 0.486 nan 8.380 nan 0.000 0.471 34 T N -1.974 112.509 114.554 -0.119 0.000 3.100 34 T HA 0.163 4.513 4.350 -0.000 0.000 0.253 34 T C 0.636 175.241 174.700 -0.157 0.000 1.118 34 T CA 0.093 62.132 62.100 -0.102 0.000 1.058 34 T CB 0.137 68.960 68.868 -0.076 0.000 0.953 34 T HN -0.018 nan 8.240 nan 0.000 0.515 35 R N 0.736 121.064 120.500 -0.287 0.000 2.435 35 R HA 0.547 4.887 4.340 -0.000 0.000 0.308 35 R C 1.055 177.015 176.300 -0.566 0.000 0.975 35 R CA -0.144 55.613 56.100 -0.572 0.000 0.867 35 R CB 1.429 31.161 30.300 -0.947 0.000 1.171 35 R HN 0.329 nan 8.270 nan 0.000 0.470 36 G N 2.712 111.329 108.800 -0.306 0.000 2.611 36 G HA2 -0.358 3.601 3.960 -0.000 0.000 0.301 36 G HA3 -0.358 3.601 3.960 -0.000 0.000 0.301 36 G C 0.137 175.002 174.900 -0.058 0.000 1.233 36 G CA 0.496 45.543 45.100 -0.087 0.000 0.993 36 G HN 0.629 nan 8.290 nan 0.000 0.553 37 D N 3.032 123.422 120.400 -0.017 0.000 2.336 37 D HA 0.461 5.101 4.640 -0.000 0.000 0.228 37 D C 1.147 177.521 176.300 0.123 0.000 1.120 37 D CA 1.743 55.776 54.000 0.054 0.000 0.839 37 D CB -0.118 40.738 40.800 0.093 0.000 0.932 37 D HN 1.645 nan 8.370 nan 0.000 0.509 38 G N 0.501 109.278 108.800 -0.037 0.000 2.539 38 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 38 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 38 G C -1.001 173.721 174.900 -0.296 0.000 1.258 38 G CA -0.998 43.963 45.100 -0.232 0.000 0.846 38 G HN 0.104 nan 8.290 nan 0.000 0.647 39 I N 0.710 120.959 120.570 -0.535 0.000 2.410 39 I HA 0.484 4.653 4.170 -0.000 0.000 0.286 39 I C -0.736 175.136 176.117 -0.407 0.000 1.009 39 I CA -0.564 60.545 61.300 -0.319 0.000 1.111 39 I CB 1.404 39.221 38.000 -0.305 0.000 1.262 39 I HN 0.304 nan 8.210 nan 0.000 0.443 40 F N 3.499 123.559 119.950 0.183 0.000 2.444 40 F HA 0.472 4.999 4.527 -0.000 0.000 0.342 40 F C 0.433 176.325 175.800 0.153 0.000 1.121 40 F CA -0.581 57.488 58.000 0.115 0.000 0.997 40 F CB 2.063 41.144 39.000 0.134 0.000 1.130 40 F HN 0.229 nan 8.300 nan 0.000 0.454 41 T N 3.116 117.740 114.554 0.117 0.000 2.792 41 T HA 0.497 4.847 4.350 -0.000 0.000 0.280 41 T C -1.121 173.637 174.700 0.095 0.000 0.990 41 T CA -0.622 61.573 62.100 0.159 0.000 0.960 41 T CB 0.566 69.471 68.868 0.062 0.000 0.939 41 T HN 0.280 nan 8.240 nan 0.000 0.439 42 Y N 0.948 121.413 120.300 0.274 0.000 2.487 42 Y HA 0.445 4.995 4.550 -0.000 0.000 0.337 42 Y C 0.327 176.449 175.900 0.370 0.000 1.076 42 Y CA -1.195 57.083 58.100 0.297 0.000 1.115 42 Y CB 1.261 39.835 38.460 0.190 0.000 1.235 42 Y HN 0.469 nan 8.280 nan 0.000 0.468 43 D N 1.411 122.103 120.400 0.485 0.000 2.347 43 D HA 0.334 4.974 4.640 -0.000 0.000 0.235 43 D C 0.195 176.638 176.300 0.239 0.000 1.149 43 D CA -0.010 54.197 54.000 0.345 0.000 0.850 43 D CB 1.450 42.223 40.800 -0.045 0.000 1.061 43 D HN 0.679 nan 8.370 nan 0.000 0.487 44 A N 4.057 127.030 122.820 0.255 0.000 2.251 44 A HA 0.069 4.389 4.320 -0.000 0.000 0.209 44 A C 0.963 178.600 177.584 0.090 0.000 1.187 44 A CA -0.032 52.112 52.037 0.179 0.000 0.823 44 A CB -0.364 18.774 19.000 0.230 0.000 0.846 44 A HN 0.745 nan 8.150 nan 0.000 0.486 45 K N -1.999 118.412 120.400 0.018 0.000 3.035 45 K HA -0.297 4.023 4.320 -0.000 0.000 0.262 45 K C -0.487 176.009 176.600 -0.174 0.000 1.024 45 K CA 0.906 57.087 56.287 -0.178 0.000 0.748 45 K CB -2.523 29.924 32.500 -0.089 0.000 1.247 45 K HN 0.744 nan 8.250 nan 0.000 0.482 46 Y N -3.145 117.227 120.300 0.121 0.000 4.753 46 Y HA -0.365 4.185 4.550 -0.001 0.000 0.232 46 Y C 0.988 176.864 175.900 -0.040 0.000 1.029 46 Y CA 0.507 58.637 58.100 0.050 0.000 1.996 46 Y CB -1.159 37.331 38.460 0.049 0.000 1.602 46 Y HN 0.259 nan 8.280 nan 0.000 0.621 47 R N 0.424 120.959 120.500 0.058 0.000 2.602 47 R HA 0.485 4.825 4.340 -0.000 0.000 0.237 47 R C 1.306 177.494 176.300 -0.187 0.000 1.219 47 R CA 0.274 56.353 56.100 -0.036 0.000 1.121 47 R CB 0.207 30.505 30.300 -0.004 0.000 1.408 47 R HN 0.208 nan 8.270 nan 0.000 0.559 48 T N -3.944 110.508 114.554 -0.170 0.000 3.085 48 T HA 0.136 4.486 4.350 -0.000 0.000 0.264 48 T C 0.293 175.033 174.700 0.067 0.000 1.019 48 T CA -0.260 61.733 62.100 -0.179 0.000 0.910 48 T CB 0.164 68.920 68.868 -0.186 0.000 1.059 48 T HN 0.248 nan 8.240 nan 0.000 0.542 49 T N 3.321 117.897 114.554 0.035 0.000 2.729 49 T HA 0.556 4.906 4.350 -0.000 0.000 0.296 49 T C -0.255 174.472 174.700 0.045 0.000 0.928 49 T CA -0.314 61.809 62.100 0.038 0.000 1.045 49 T CB 0.257 69.133 68.868 0.014 0.000 0.902 49 T HN 0.312 nan 8.240 nan 0.000 0.500 50 L N 5.554 126.789 121.223 0.021 0.000 2.334 50 L HA 0.418 4.758 4.340 -0.000 0.000 0.272 50 L C -0.831 175.973 176.870 -0.110 0.000 1.020 50 L CA -2.022 52.795 54.840 -0.038 0.000 0.812 50 L CB 1.301 43.319 42.059 -0.068 0.000 1.264 50 L HN 0.437 nan 8.230 nan 0.000 0.439 51 P HA 0.123 nan 4.420 nan 0.000 0.225 51 P C 0.575 177.813 177.300 -0.103 0.000 1.156 51 P CA 0.763 63.675 63.100 -0.314 0.000 0.787 51 P CB 0.400 31.551 31.700 -0.916 0.000 0.802 52 G N -0.765 108.024 108.800 -0.020 0.000 2.445 52 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.212 52 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.212 52 G C -0.763 174.259 174.900 0.203 0.000 1.217 52 G CA -0.335 44.828 45.100 0.104 0.000 1.002 52 G HN 0.204 nan 8.290 nan 0.000 0.574 53 S N -0.261 115.581 115.700 0.237 0.000 2.525 53 S HA 0.605 5.075 4.470 -0.000 0.000 0.290 53 S C 0.113 174.902 174.600 0.315 0.000 1.152 53 S CA -0.394 57.946 58.200 0.233 0.000 1.072 53 S CB 1.576 64.817 63.200 0.067 0.000 1.027 53 S HN 1.167 nan 8.310 nan 0.000 0.500 54 L N 4.351 125.687 121.223 0.188 0.000 2.513 54 L HA 0.148 4.488 4.340 -0.000 0.000 0.272 54 L C -0.129 176.830 176.870 0.149 0.000 1.187 54 L CA 0.020 54.775 54.840 -0.143 0.000 0.895 54 L CB 0.041 41.986 42.059 -0.189 0.000 1.147 54 L HN 0.719 nan 8.230 nan 0.000 0.483 55 W N 6.991 128.284 121.300 -0.012 0.000 2.489 55 W HA 0.352 5.012 4.660 0.001 0.000 0.327 55 W C -0.541 176.047 176.519 0.115 0.000 1.436 55 W CA -0.213 57.172 57.345 0.067 0.000 1.315 55 W CB 0.439 29.913 29.460 0.023 0.000 1.373 55 W HN 0.738 nan 8.180 nan 0.000 0.557 56 A N 5.321 128.160 122.820 0.031 0.000 2.318 56 A HA 0.445 4.765 4.320 -0.000 0.000 0.324 56 A C -1.304 176.201 177.584 -0.132 0.000 1.170 56 A CA -0.557 51.329 52.037 -0.253 0.000 0.810 56 A CB 1.367 19.980 19.000 -0.646 0.000 1.198 56 A HN 0.620 nan 8.150 nan 0.000 0.484 57 D N 1.201 121.634 120.400 0.055 0.000 2.671 57 D HA 0.623 5.262 4.640 -0.000 0.000 0.232 57 D C 0.790 177.243 176.300 0.254 0.000 1.114 57 D CA 0.143 54.198 54.000 0.092 0.000 0.858 57 D CB 1.981 42.712 40.800 -0.114 0.000 1.544 57 D HN 0.444 nan 8.370 nan 0.000 0.471 58 A N 2.344 125.295 122.820 0.218 0.000 1.930 58 A HA -0.012 4.308 4.320 -0.000 0.000 0.215 58 A C 1.207 178.943 177.584 0.254 0.000 1.176 58 A CA 1.559 53.757 52.037 0.268 0.000 0.632 58 A CB -0.144 18.954 19.000 0.164 0.000 0.819 58 A HN 0.699 nan 8.150 nan 0.000 0.445 59 D N -3.579 116.863 120.400 0.070 0.000 2.513 59 D HA 0.084 4.724 4.640 -0.000 0.000 0.222 59 D C 0.327 176.390 176.300 -0.394 0.000 1.210 59 D CA 0.112 54.084 54.000 -0.045 0.000 0.825 59 D CB -0.679 40.092 40.800 -0.048 0.000 1.037 59 D HN 0.150 nan 8.370 nan 0.000 0.506 60 N N 0.180 118.527 118.700 -0.588 0.000 2.800 60 N HA -0.200 4.540 4.740 -0.000 0.000 0.250 60 N C -1.148 174.133 175.510 -0.382 0.000 1.078 60 N CA 0.907 53.578 53.050 -0.631 0.000 0.804 60 N CB -0.998 36.819 38.487 -1.117 0.000 1.135 60 N HN 0.541 nan 8.380 nan 0.000 0.565 61 Q N -0.375 119.115 119.800 -0.517 0.000 2.333 61 Q HA 0.383 4.723 4.340 -0.000 0.000 0.268 61 Q C -0.702 174.974 176.000 -0.541 0.000 1.007 61 Q CA -0.381 55.225 55.803 -0.327 0.000 0.810 61 Q CB 0.759 29.503 28.738 0.011 0.000 1.264 61 Q HN 0.269 nan 8.270 nan 0.000 0.452 62 F N 1.925 121.573 119.950 -0.504 0.000 2.532 62 F HA 0.320 4.846 4.527 -0.000 0.000 0.313 62 F C 0.066 175.574 175.800 -0.487 0.000 1.301 62 F CA -0.345 57.433 58.000 -0.370 0.000 1.154 62 F CB 0.234 39.034 39.000 -0.333 0.000 1.335 62 F HN 0.547 nan 8.300 nan 0.000 0.542 63 F N 0.457 120.472 119.950 0.109 0.000 2.695 63 F HA 0.404 4.931 4.527 -0.000 0.000 0.303 63 F C 1.424 177.282 175.800 0.096 0.000 1.091 63 F CA -0.456 57.593 58.000 0.081 0.000 1.300 63 F CB -0.004 39.021 39.000 0.041 0.000 1.071 63 F HN 0.173 nan 8.300 nan 0.000 0.578 64 A N 0.346 123.315 122.820 0.248 0.000 2.351 64 A HA 0.341 4.661 4.320 -0.000 0.000 0.257 64 A C 1.495 179.229 177.584 0.249 0.000 1.087 64 A CA 0.257 52.436 52.037 0.237 0.000 0.798 64 A CB 0.316 19.464 19.000 0.247 0.000 1.033 64 A HN 0.309 nan 8.150 nan 0.000 0.488 65 S N 0.626 116.468 115.700 0.235 0.000 2.453 65 S HA -0.188 4.281 4.470 -0.000 0.000 0.231 65 S C 1.570 176.353 174.600 0.306 0.000 1.005 65 S CA 1.438 59.774 58.200 0.227 0.000 0.949 65 S CB -0.672 62.640 63.200 0.186 0.000 0.774 65 S HN 0.780 nan 8.310 nan 0.000 0.510 66 Y N 2.602 123.052 120.300 0.250 0.000 2.274 66 Y HA -0.123 4.427 4.550 -0.000 0.000 0.290 66 Y C 1.668 177.893 175.900 0.542 0.000 1.145 66 Y CA 1.787 60.106 58.100 0.365 0.000 1.203 66 Y CB -0.201 38.402 38.460 0.237 0.000 0.984 66 Y HN 0.245 nan 8.280 nan 0.000 0.533 67 D N 0.073 120.756 120.400 0.472 0.000 2.117 67 D HA -0.181 4.459 4.640 -0.000 0.000 0.198 67 D C 2.325 178.591 176.300 -0.057 0.000 0.982 67 D CA 1.193 55.366 54.000 0.288 0.000 0.828 67 D CB -0.743 40.230 40.800 0.288 0.000 0.967 67 D HN 0.453 nan 8.370 nan 0.000 0.464 68 A N 2.072 124.897 122.820 0.008 0.000 1.882 68 A HA -0.225 4.095 4.320 -0.000 0.000 0.220 68 A C -0.229 177.242 177.584 -0.188 0.000 1.253 68 A CA 2.487 54.480 52.037 -0.073 0.000 0.664 68 A CB -1.874 17.131 19.000 0.009 0.000 0.838 68 A HN 0.235 nan 8.150 nan 0.000 0.460 69 P HA -0.035 nan 4.420 nan 0.000 0.220 69 P C 1.469 178.529 177.300 -0.399 0.000 1.148 69 P CA 1.756 64.676 63.100 -0.301 0.000 0.803 69 P CB -0.185 31.298 31.700 -0.363 0.000 0.782 70 A N -0.428 122.068 122.820 -0.541 0.000 1.898 70 A HA -0.074 4.246 4.320 -0.000 0.000 0.214 70 A C 2.344 179.590 177.584 -0.564 0.000 1.183 70 A CA 1.285 52.899 52.037 -0.704 0.000 0.622 70 A CB -1.541 16.510 19.000 -1.581 0.000 0.824 70 A HN 0.012 nan 8.150 nan 0.000 0.444 71 V N 0.835 120.434 119.914 -0.526 0.000 2.287 71 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 71 V C 2.168 178.064 176.094 -0.330 0.000 1.053 71 V CA 2.467 64.506 62.300 -0.434 0.000 1.027 71 V CB -0.788 30.811 31.823 -0.374 0.000 0.646 71 V HN 0.496 nan 8.190 nan 0.000 0.447 72 D N 0.204 120.403 120.400 -0.334 0.000 2.123 72 D HA -0.057 4.583 4.640 -0.000 0.000 0.200 72 D C 2.223 178.365 176.300 -0.265 0.000 0.976 72 D CA 1.546 55.323 54.000 -0.371 0.000 0.831 72 D CB -0.433 40.236 40.800 -0.218 0.000 0.974 72 D HN 0.416 nan 8.370 nan 0.000 0.469 73 A N 0.168 122.833 122.820 -0.259 0.000 1.933 73 A HA -0.237 4.083 4.320 -0.000 0.000 0.218 73 A C 2.047 179.595 177.584 -0.060 0.000 1.175 73 A CA 1.858 53.762 52.037 -0.222 0.000 0.628 73 A CB -0.781 18.034 19.000 -0.309 0.000 0.814 73 A HN 0.287 nan 8.150 nan 0.000 0.444 74 H N -2.479 116.477 119.070 -0.191 0.000 2.333 74 H HA -0.107 4.449 4.556 -0.000 0.000 0.302 74 H C 1.830 177.069 175.328 -0.148 0.000 1.075 74 H CA 1.987 57.932 56.048 -0.171 0.000 1.348 74 H CB -0.422 29.174 29.762 -0.277 0.000 1.393 74 H HN 0.540 nan 8.280 nan 0.000 0.509 75 Y N -0.186 119.929 120.300 -0.309 0.000 2.114 75 Y HA -0.287 4.263 4.550 -0.000 0.000 0.284 75 Y C 1.818 177.577 175.900 -0.234 0.000 1.143 75 Y CA 2.029 59.919 58.100 -0.350 0.000 1.135 75 Y CB -0.562 37.603 38.460 -0.491 0.000 0.980 75 Y HN 0.300 nan 8.280 nan 0.000 0.499 76 Y N -1.040 119.298 120.300 0.064 0.000 2.439 76 Y HA -0.062 4.488 4.550 -0.000 0.000 0.292 76 Y C 2.449 178.344 175.900 -0.007 0.000 1.130 76 Y CA 0.129 58.258 58.100 0.048 0.000 1.254 76 Y CB -0.235 38.271 38.460 0.077 0.000 1.000 76 Y HN 0.237 nan 8.280 nan 0.000 0.554 77 A N 0.244 123.114 122.820 0.084 0.000 1.968 77 A HA -0.034 4.286 4.320 -0.000 0.000 0.217 77 A C 2.441 180.044 177.584 0.032 0.000 1.169 77 A CA 1.369 53.458 52.037 0.088 0.000 0.638 77 A CB -1.234 17.810 19.000 0.074 0.000 0.812 77 A HN 0.454 nan 8.150 nan 0.000 0.446 78 G N -0.033 108.688 108.800 -0.132 0.000 2.480 78 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.216 78 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.216 78 G C 1.515 176.396 174.900 -0.032 0.000 1.200 78 G CA 1.427 46.423 45.100 -0.174 0.000 0.782 78 G HN 0.310 nan 8.290 nan 0.000 0.554 79 V N 1.140 121.012 119.914 -0.070 0.000 2.324 79 V HA -0.225 3.894 4.120 -0.000 0.000 0.250 79 V C 3.160 179.362 176.094 0.179 0.000 1.060 79 V CA 2.436 64.792 62.300 0.093 0.000 1.042 79 V CB -1.144 30.773 31.823 0.156 0.000 0.650 79 V HN 0.419 nan 8.190 nan 0.000 0.450 80 T N -0.958 113.702 114.554 0.176 0.000 2.746 80 T HA -0.246 4.104 4.350 -0.000 0.000 0.267 80 T C 1.735 176.606 174.700 0.286 0.000 1.039 80 T CA 2.067 64.294 62.100 0.211 0.000 1.142 80 T CB -0.427 68.579 68.868 0.230 0.000 0.866 80 T HN 0.597 nan 8.240 nan 0.000 0.444 81 Y N 2.390 122.775 120.300 0.142 0.000 2.128 81 Y HA -0.222 4.328 4.550 -0.000 0.000 0.284 81 Y C 2.021 177.964 175.900 0.072 0.000 1.154 81 Y CA 1.674 59.841 58.100 0.111 0.000 1.149 81 Y CB -0.352 38.127 38.460 0.032 0.000 0.976 81 Y HN 0.133 nan 8.280 nan 0.000 0.505 82 D N -0.990 119.513 120.400 0.173 0.000 2.144 82 D HA -0.219 4.421 4.640 -0.000 0.000 0.200 82 D C 1.901 178.116 176.300 -0.142 0.000 0.978 82 D CA 1.553 55.595 54.000 0.069 0.000 0.833 82 D CB -0.826 40.092 40.800 0.197 0.000 0.961 82 D HN 0.553 nan 8.370 nan 0.000 0.470 83 Y N 0.278 120.344 120.300 -0.390 0.000 2.128 83 Y HA -0.306 4.244 4.550 -0.000 0.000 0.284 83 Y C 2.052 177.622 175.900 -0.550 0.000 1.154 83 Y CA 1.639 59.232 58.100 -0.846 0.000 1.149 83 Y CB -0.537 37.410 38.460 -0.856 0.000 0.976 83 Y HN -0.035 nan 8.280 nan 0.000 0.505 84 Y N 0.470 120.568 120.300 -0.336 0.000 2.373 84 Y HA -0.144 4.406 4.550 -0.000 0.000 0.293 84 Y C 2.613 178.237 175.900 -0.461 0.000 1.129 84 Y CA 1.672 59.546 58.100 -0.376 0.000 1.226 84 Y CB -0.161 38.179 38.460 -0.200 0.000 1.000 84 Y HN 0.115 nan 8.280 nan 0.000 0.549 85 K N 0.140 120.330 120.400 -0.349 0.000 2.044 85 K HA -0.135 4.185 4.320 -0.000 0.000 0.204 85 K C 1.547 177.967 176.600 -0.301 0.000 1.049 85 K CA 1.469 57.544 56.287 -0.353 0.000 0.945 85 K CB -0.019 32.226 32.500 -0.426 0.000 0.724 85 K HN 0.191 nan 8.250 nan 0.000 0.440 86 N N 0.264 118.776 118.700 -0.313 0.000 2.300 86 N HA -0.085 4.655 4.740 -0.000 0.000 0.179 86 N C 1.690 176.975 175.510 -0.375 0.000 1.016 86 N CA 0.945 53.847 53.050 -0.248 0.000 0.876 86 N CB 0.158 38.579 38.487 -0.111 0.000 0.979 86 N HN 0.037 nan 8.380 nan 0.000 0.432 87 V N -0.017 119.500 119.914 -0.661 0.000 2.685 87 V HA 0.001 4.121 4.120 -0.000 0.000 0.244 87 V C 1.202 176.705 176.094 -0.986 0.000 1.054 87 V CA 1.012 62.782 62.300 -0.882 0.000 1.076 87 V CB -0.168 30.854 31.823 -1.336 0.000 0.725 87 V HN 0.334 nan 8.190 nan 0.000 0.467 88 H N -1.052 117.675 119.070 -0.572 0.000 2.893 88 H HA 0.305 4.861 4.556 -0.000 0.000 0.270 88 H C 0.700 175.783 175.328 -0.409 0.000 1.095 88 H CA -0.085 55.588 56.048 -0.625 0.000 1.186 88 H CB 0.387 29.433 29.762 -1.194 0.000 1.562 88 H HN 0.321 nan 8.280 nan 0.000 0.536 89 N N 1.227 119.774 118.700 -0.255 0.000 2.747 89 N HA -0.193 4.547 4.740 -0.000 0.000 0.249 89 N C 0.068 175.506 175.510 -0.119 0.000 1.107 89 N CA 0.377 53.331 53.050 -0.160 0.000 0.707 89 N CB -0.573 37.855 38.487 -0.100 0.000 1.054 89 N HN 0.429 nan 8.380 nan 0.000 0.555 90 R N 0.969 121.388 120.500 -0.136 0.000 2.295 90 R HA 0.401 4.741 4.340 -0.000 0.000 0.324 90 R C -0.133 176.054 176.300 -0.188 0.000 0.968 90 R CA -0.482 55.561 56.100 -0.094 0.000 0.837 90 R CB 0.643 30.934 30.300 -0.014 0.000 1.133 90 R HN 0.103 nan 8.270 nan 0.000 0.450 91 L N 4.492 125.617 121.223 -0.163 0.000 2.288 91 L HA 0.229 4.569 4.340 -0.000 0.000 0.283 91 L C 0.289 177.071 176.870 -0.146 0.000 1.072 91 L CA 0.009 54.744 54.840 -0.175 0.000 0.862 91 L CB 0.829 42.847 42.059 -0.068 0.000 1.245 91 L HN 0.961 nan 8.230 nan 0.000 0.432 92 S N 1.638 117.236 115.700 -0.169 0.000 3.756 92 S HA -0.277 4.193 4.470 -0.000 0.000 0.640 92 S C 0.702 175.141 174.600 -0.268 0.000 2.059 92 S CA 0.951 59.090 58.200 -0.101 0.000 2.224 92 S CB -0.376 62.721 63.200 -0.171 0.000 0.327 92 S HN 0.711 nan 8.310 nan 0.000 1.789 93 Y N 0.959 121.135 120.300 -0.207 0.000 2.516 93 Y HA 0.238 4.788 4.550 -0.000 0.000 0.291 93 Y C 1.731 177.400 175.900 -0.386 0.000 1.131 93 Y CA 1.212 59.111 58.100 -0.334 0.000 1.281 93 Y CB -0.432 37.833 38.460 -0.325 0.000 1.013 93 Y HN 0.606 nan 8.280 nan 0.000 0.554 94 D N -0.525 119.406 120.400 -0.781 0.000 2.349 94 D HA 0.155 4.795 4.640 -0.000 0.000 0.214 94 D C 1.811 177.910 176.300 -0.334 0.000 1.063 94 D CA 0.534 54.118 54.000 -0.693 0.000 0.847 94 D CB -0.021 40.179 40.800 -1.001 0.000 0.933 94 D HN 0.480 nan 8.370 nan 0.000 0.513 95 G N 0.768 109.401 108.800 -0.278 0.000 2.179 95 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.260 95 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.260 95 G C 0.645 175.462 174.900 -0.138 0.000 0.977 95 G CA 0.200 45.205 45.100 -0.157 0.000 0.641 95 G HN 0.424 nan 8.290 nan 0.000 0.533 96 N N 0.577 119.165 118.700 -0.187 0.000 2.299 96 N HA 0.136 4.875 4.740 -0.000 0.000 0.246 96 N C 0.732 176.175 175.510 -0.112 0.000 1.254 96 N CA 0.308 53.282 53.050 -0.126 0.000 0.879 96 N CB -0.183 38.232 38.487 -0.120 0.000 1.214 96 N HN 0.548 nan 8.380 nan 0.000 0.510 97 N N 0.185 118.821 118.700 -0.107 0.000 2.747 97 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 97 N C -0.189 175.267 175.510 -0.090 0.000 1.107 97 N CA 0.339 53.370 53.050 -0.032 0.000 0.707 97 N CB -0.627 37.872 38.487 0.021 0.000 1.054 97 N HN 0.301 nan 8.380 nan 0.000 0.555 98 A N 0.395 123.065 122.820 -0.249 0.000 2.587 98 A HA 0.406 4.726 4.320 -0.000 0.000 0.235 98 A C 1.033 178.579 177.584 -0.064 0.000 1.044 98 A CA 0.646 52.537 52.037 -0.244 0.000 0.754 98 A CB 0.230 18.880 19.000 -0.585 0.000 0.968 98 A HN 0.537 nan 8.150 nan 0.000 0.509 99 A N 2.543 125.429 122.820 0.109 0.000 2.511 99 A HA 0.458 4.778 4.320 -0.000 0.000 0.242 99 A C 0.199 178.027 177.584 0.408 0.000 1.069 99 A CA 0.048 52.258 52.037 0.289 0.000 0.763 99 A CB -0.189 19.038 19.000 0.377 0.000 1.001 99 A HN 0.740 nan 8.150 nan 0.000 0.498 100 I N 2.976 123.792 120.570 0.411 0.000 2.312 100 I HA 0.286 4.456 4.170 -0.000 0.000 0.290 100 I C 0.389 176.772 176.117 0.444 0.000 1.008 100 I CA -0.062 61.502 61.300 0.441 0.000 1.226 100 I CB 0.960 39.159 38.000 0.331 0.000 1.371 100 I HN 0.677 nan 8.210 nan 0.000 0.468 101 R N 4.192 124.943 120.500 0.418 0.000 2.514 101 R HA 0.648 4.988 4.340 -0.000 0.000 0.301 101 R C -0.883 175.609 176.300 0.320 0.000 0.962 101 R CA -0.504 55.846 56.100 0.416 0.000 0.882 101 R CB 2.251 32.720 30.300 0.281 0.000 1.143 101 R HN 0.522 nan 8.270 nan 0.000 0.452 102 S N 0.507 116.437 115.700 0.383 0.000 2.548 102 S HA 0.499 4.969 4.470 -0.000 0.000 0.286 102 S C -0.965 173.835 174.600 0.333 0.000 1.098 102 S CA -0.739 57.649 58.200 0.313 0.000 0.930 102 S CB 2.207 65.633 63.200 0.376 0.000 1.070 102 S HN 0.480 nan 8.310 nan 0.000 0.480 103 S N 1.484 117.306 115.700 0.204 0.000 2.500 103 S HA 0.744 5.214 4.470 -0.000 0.000 0.301 103 S C -0.169 174.577 174.600 0.243 0.000 1.092 103 S CA -0.788 57.552 58.200 0.233 0.000 1.030 103 S CB 1.528 64.800 63.200 0.121 0.000 1.031 103 S HN 0.701 nan 8.310 nan 0.000 0.483 104 V N -0.025 120.037 119.914 0.246 0.000 3.103 104 V HA 0.664 4.784 4.120 -0.000 0.000 0.318 104 V C 0.056 176.266 176.094 0.193 0.000 1.114 104 V CA -0.708 61.674 62.300 0.137 0.000 1.020 104 V CB 0.777 32.534 31.823 -0.110 0.000 1.085 104 V HN 0.992 nan 8.190 nan 0.000 0.446 105 H N -1.125 118.069 119.070 0.208 0.000 2.791 105 H HA -0.213 4.343 4.556 0.000 0.000 0.302 105 H C -0.496 174.985 175.328 0.256 0.000 1.198 105 H CA 1.247 57.413 56.048 0.196 0.000 1.145 105 H CB -1.722 28.014 29.762 -0.044 0.000 1.385 105 H HN 0.948 nan 8.280 nan 0.000 0.409 106 Y N 1.178 121.622 120.300 0.240 0.000 2.436 106 Y HA 0.340 4.890 4.550 0.000 0.000 0.336 106 Y C 1.087 177.087 175.900 0.166 0.000 1.049 106 Y CA 1.144 59.330 58.100 0.143 0.000 1.294 106 Y CB 0.612 39.085 38.460 0.023 0.000 1.179 106 Y HN 0.493 nan 8.280 nan 0.000 0.520 107 S N 3.624 119.084 115.700 -0.401 0.000 3.443 107 S HA -0.258 4.212 4.470 -0.000 0.000 0.635 107 S C -0.968 173.687 174.600 0.091 0.000 2.555 107 S CA 0.732 58.771 58.200 -0.269 0.000 2.778 107 S CB -0.621 62.255 63.200 -0.541 0.000 0.331 107 S HN 0.885 nan 8.310 nan 0.000 1.765 108 Q N 0.254 120.095 119.800 0.068 0.000 2.330 108 Q HA 0.516 4.856 4.340 -0.000 0.000 0.269 108 Q C 0.580 176.648 176.000 0.114 0.000 1.022 108 Q CA -0.070 55.763 55.803 0.049 0.000 0.796 108 Q CB 1.579 30.294 28.738 -0.038 0.000 1.271 108 Q HN 1.678 nan 8.270 nan 0.000 0.450 109 G N 2.184 111.056 108.800 0.119 0.000 2.390 109 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.299 109 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.299 109 G C -0.632 174.388 174.900 0.200 0.000 1.002 109 G CA 0.462 45.647 45.100 0.142 0.000 0.979 109 G HN 0.606 nan 8.290 nan 0.000 0.513 110 Y N 0.875 121.260 120.300 0.142 0.000 2.404 110 Y HA 0.406 4.956 4.550 -0.000 0.000 0.344 110 Y C 0.645 176.634 175.900 0.148 0.000 0.995 110 Y CA -1.367 56.834 58.100 0.169 0.000 1.201 110 Y CB 0.626 39.240 38.460 0.256 0.000 1.151 110 Y HN 0.156 nan 8.280 nan 0.000 0.517 111 N N 5.947 124.414 118.700 -0.389 0.000 2.802 111 N HA 0.069 4.809 4.740 -0.000 0.000 0.288 111 N C -0.846 174.338 175.510 -0.544 0.000 1.268 111 N CA 0.142 53.046 53.050 -0.243 0.000 1.035 111 N CB -0.402 38.164 38.487 0.132 0.000 1.353 111 N HN 0.626 nan 8.380 nan 0.000 0.522 112 N N -0.187 118.116 118.700 -0.661 0.000 3.020 112 N HA 0.615 5.355 4.740 -0.000 0.000 0.248 112 N C -1.763 173.755 175.510 0.012 0.000 1.480 112 N CA -0.382 52.433 53.050 -0.392 0.000 0.874 112 N CB 1.990 40.275 38.487 -0.336 0.000 1.433 112 N HN 0.078 nan 8.380 nan 0.000 0.530 113 A N 0.265 123.134 122.820 0.082 0.000 2.587 113 A HA 0.849 5.169 4.320 -0.000 0.000 0.293 113 A C -1.724 175.947 177.584 0.144 0.000 1.087 113 A CA -0.549 51.489 52.037 0.001 0.000 0.692 113 A CB 0.935 19.861 19.000 -0.123 0.000 1.291 113 A HN 0.621 nan 8.150 nan 0.000 0.407 114 F N -1.959 117.880 119.950 -0.186 0.000 2.741 114 F HA 0.708 5.235 4.527 -0.000 0.000 0.311 114 F C -1.403 174.355 175.800 -0.069 0.000 1.149 114 F CA -1.188 56.760 58.000 -0.086 0.000 0.930 114 F CB 1.115 40.054 39.000 -0.100 0.000 1.312 114 F HN 0.810 nan 8.300 nan 0.000 0.450 115 W N 4.942 126.237 121.300 -0.008 0.000 2.361 115 W HA 0.312 4.972 4.660 0.000 0.000 0.314 115 W C -0.672 175.835 176.519 -0.020 0.000 1.041 115 W CA -0.780 56.511 57.345 -0.091 0.000 1.241 115 W CB 1.833 31.265 29.460 -0.047 0.000 1.279 115 W HN 0.834 nan 8.180 nan 0.000 0.436 116 N N 4.004 122.325 118.700 -0.631 0.000 2.314 116 N HA 0.137 4.877 4.740 -0.000 0.000 0.200 116 N C 1.146 176.293 175.510 -0.606 0.000 1.135 116 N CA 0.645 53.457 53.050 -0.396 0.000 0.835 116 N CB 0.296 38.673 38.487 -0.183 0.000 0.989 116 N HN 0.787 nan 8.380 nan 0.000 0.478 117 G N -0.994 107.146 108.800 -1.101 0.000 2.254 117 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.225 117 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.225 117 G C 0.759 175.326 174.900 -0.555 0.000 1.003 117 G CA 0.373 45.169 45.100 -0.507 0.000 0.622 117 G HN 0.497 nan 8.290 nan 0.000 0.507 118 S N -0.552 114.581 115.700 -0.944 0.000 2.684 118 S HA 0.484 4.954 4.470 -0.000 0.000 0.268 118 S C 0.077 174.184 174.600 -0.823 0.000 1.075 118 S CA 0.614 58.439 58.200 -0.625 0.000 1.184 118 S CB 1.624 64.652 63.200 -0.287 0.000 1.129 118 S HN 0.748 nan 8.310 nan 0.000 0.630 119 E N 0.534 119.967 120.200 -1.278 0.000 2.407 119 E HA 0.465 4.815 4.350 -0.000 0.000 0.279 119 E C -1.732 174.551 176.600 -0.529 0.000 1.012 119 E CA -0.520 55.512 56.400 -0.614 0.000 0.800 119 E CB 1.451 30.882 29.700 -0.448 0.000 1.276 119 E HN 0.081 nan 8.360 nan 0.000 0.452 120 M N 1.799 121.334 119.600 -0.108 0.000 2.409 120 M HA 0.480 4.960 4.480 -0.000 0.000 0.329 120 M C -0.887 175.151 176.300 -0.436 0.000 1.180 120 M CA -0.785 54.419 55.300 -0.161 0.000 1.053 120 M CB 1.708 34.345 32.600 0.062 0.000 1.586 120 M HN 0.221 nan 8.290 nan 0.000 0.461 121 V N 2.335 121.743 119.914 -0.843 0.000 2.733 121 V HA 0.445 4.565 4.120 -0.000 0.000 0.306 121 V C -1.693 173.850 176.094 -0.917 0.000 1.084 121 V CA -0.837 60.907 62.300 -0.928 0.000 0.905 121 V CB 1.853 32.694 31.823 -1.635 0.000 1.010 121 V HN 0.673 nan 8.190 nan 0.000 0.424 122 Y N 1.765 121.949 120.300 -0.192 0.000 2.338 122 Y HA 0.703 5.253 4.550 -0.000 0.000 0.333 122 Y C 0.848 176.840 175.900 0.154 0.000 0.968 122 Y CA -0.482 57.610 58.100 -0.014 0.000 1.123 122 Y CB 2.207 40.657 38.460 -0.017 0.000 1.165 122 Y HN 0.792 nan 8.280 nan 0.000 0.452 123 G N 1.213 110.272 108.800 0.432 0.000 2.606 123 G HA2 0.089 4.049 3.960 -0.000 0.000 0.252 123 G HA3 0.089 4.049 3.960 -0.000 0.000 0.252 123 G C 0.146 175.230 174.900 0.308 0.000 1.206 123 G CA -0.405 45.015 45.100 0.533 0.000 0.861 123 G HN 0.689 nan 8.290 nan 0.000 0.561 124 D N -0.160 120.426 120.400 0.312 0.000 2.354 124 D HA 0.217 4.857 4.640 -0.000 0.000 0.209 124 D C 1.619 178.038 176.300 0.198 0.000 1.015 124 D CA 1.250 55.396 54.000 0.243 0.000 0.867 124 D CB 0.201 41.198 40.800 0.329 0.000 0.933 124 D HN 0.921 nan 8.370 nan 0.000 0.520 125 G N 2.077 110.988 108.800 0.186 0.000 2.787 125 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.685 125 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.685 125 G C 0.168 175.173 174.900 0.176 0.000 1.437 125 G CA 0.011 45.228 45.100 0.195 0.000 0.872 125 G HN 0.188 nan 8.290 nan 0.000 0.566 126 D N -0.640 119.858 120.400 0.163 0.000 2.340 126 D HA 0.398 5.038 4.640 -0.000 0.000 0.220 126 D C 1.850 178.203 176.300 0.088 0.000 1.039 126 D CA 1.205 55.271 54.000 0.110 0.000 0.866 126 D CB 0.020 40.870 40.800 0.083 0.000 0.913 126 D HN 2.148 nan 8.370 nan 0.000 0.523 127 G N -0.075 108.787 108.800 0.104 0.000 2.213 127 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.236 127 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.236 127 G C 0.872 175.794 174.900 0.037 0.000 0.991 127 G CA 0.432 45.577 45.100 0.074 0.000 0.629 127 G HN 0.485 nan 8.290 nan 0.000 0.517 128 Q N -1.472 118.340 119.800 0.019 0.000 2.519 128 Q HA 0.164 4.504 4.340 -0.000 0.000 0.248 128 Q C 2.328 178.262 176.000 -0.111 0.000 0.804 128 Q CA 1.018 56.797 55.803 -0.040 0.000 0.979 128 Q CB 0.211 28.929 28.738 -0.032 0.000 1.282 128 Q HN 0.353 nan 8.270 nan 0.000 0.558 129 T N 0.051 114.557 114.554 -0.080 0.000 2.896 129 T HA 0.137 4.487 4.350 -0.000 0.000 0.263 129 T C -0.079 174.414 174.700 -0.344 0.000 1.050 129 T CA 0.980 62.943 62.100 -0.228 0.000 1.140 129 T CB 0.099 68.923 68.868 -0.073 0.000 0.877 129 T HN 0.063 nan 8.240 nan 0.000 0.457 130 F N -0.294 119.654 119.950 -0.002 0.000 2.626 130 F HA 0.570 5.097 4.527 -0.000 0.000 0.311 130 F C -0.500 175.326 175.800 0.043 0.000 1.088 130 F CA -1.670 56.359 58.000 0.047 0.000 0.949 130 F CB 1.831 40.880 39.000 0.081 0.000 1.322 130 F HN -0.064 nan 8.300 nan 0.000 0.461 131 I N -0.587 120.175 120.570 0.320 0.000 3.100 131 I HA 0.671 4.840 4.170 -0.000 0.000 0.312 131 I C -2.697 173.531 176.117 0.186 0.000 1.063 131 I CA -3.016 58.406 61.300 0.203 0.000 1.031 131 I CB 1.563 39.646 38.000 0.138 0.000 1.243 131 I HN 0.181 nan 8.210 nan 0.000 0.483 132 P HA 0.031 nan 4.420 nan 0.000 0.256 132 P C 0.408 177.742 177.300 0.055 0.000 1.173 132 P CA 0.203 63.356 63.100 0.087 0.000 0.768 132 P CB 0.319 32.046 31.700 0.045 0.000 0.758 133 L N 3.226 124.483 121.223 0.058 0.000 2.265 133 L HA -0.191 4.149 4.340 -0.000 0.000 0.215 133 L C 2.243 179.146 176.870 0.055 0.000 1.117 133 L CA 2.061 56.935 54.840 0.058 0.000 0.782 133 L CB -1.111 40.956 42.059 0.013 0.000 0.914 133 L HN 0.373 nan 8.230 nan 0.000 0.441 134 S N -1.300 114.306 115.700 -0.157 0.000 2.555 134 S HA -0.014 4.456 4.470 -0.000 0.000 0.230 134 S C 1.936 176.496 174.600 -0.066 0.000 0.978 134 S CA 0.490 58.433 58.200 -0.429 0.000 0.934 134 S CB -0.664 62.019 63.200 -0.861 0.000 0.766 134 S HN 0.392 nan 8.310 nan 0.000 0.533 135 G N 0.913 109.718 108.800 0.008 0.000 2.848 135 G HA2 0.373 4.333 3.960 -0.000 0.000 0.208 135 G HA3 0.373 4.333 3.960 -0.000 0.000 0.208 135 G C 0.487 175.451 174.900 0.106 0.000 1.152 135 G CA 0.109 45.269 45.100 0.101 0.000 0.789 135 G HN 0.676 nan 8.290 nan 0.000 0.531 136 G N -0.101 108.718 108.800 0.033 0.000 2.384 136 G HA2 0.433 4.393 3.960 -0.000 0.000 0.316 136 G HA3 0.433 4.393 3.960 -0.000 0.000 0.316 136 G C 0.657 175.419 174.900 -0.230 0.000 1.160 136 G CA -0.678 44.380 45.100 -0.071 0.000 0.936 136 G HN 0.116 nan 8.290 nan 0.000 0.455 137 I N 1.915 122.155 120.570 -0.550 0.000 2.361 137 I HA -0.168 4.002 4.170 -0.000 0.000 0.251 137 I C 2.254 178.218 176.117 -0.255 0.000 1.133 137 I CA 1.747 62.643 61.300 -0.673 0.000 1.413 137 I CB 0.228 37.676 38.000 -0.921 0.000 1.073 137 I HN 0.616 nan 8.210 nan 0.000 0.424 138 D N 0.039 120.335 120.400 -0.173 0.000 2.219 138 D HA -0.150 4.490 4.640 -0.000 0.000 0.205 138 D C 2.001 178.321 176.300 0.033 0.000 0.970 138 D CA 1.038 54.996 54.000 -0.070 0.000 0.851 138 D CB -0.796 39.959 40.800 -0.075 0.000 0.943 138 D HN 0.271 nan 8.370 nan 0.000 0.488 139 V N 0.563 120.496 119.914 0.033 0.000 2.307 139 V HA -0.195 3.925 4.120 -0.000 0.000 0.245 139 V C 2.783 179.015 176.094 0.230 0.000 1.045 139 V CA 1.189 63.555 62.300 0.110 0.000 1.024 139 V CB -0.387 31.496 31.823 0.100 0.000 0.651 139 V HN 0.135 nan 8.190 nan 0.000 0.449 140 V N 0.544 120.587 119.914 0.215 0.000 2.255 140 V HA -0.286 3.833 4.120 -0.000 0.000 0.247 140 V C 2.692 178.931 176.094 0.242 0.000 1.051 140 V CA 2.304 64.782 62.300 0.297 0.000 1.018 140 V CB -1.143 30.815 31.823 0.226 0.000 0.641 140 V HN 0.564 nan 8.190 nan 0.000 0.445 141 A N -1.089 121.824 122.820 0.156 0.000 2.014 141 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 141 A C 2.043 179.725 177.584 0.163 0.000 1.163 141 A CA 1.816 53.941 52.037 0.146 0.000 0.652 141 A CB -0.843 18.191 19.000 0.057 0.000 0.808 141 A HN 0.803 nan 8.150 nan 0.000 0.449 142 H N -0.203 118.911 119.070 0.074 0.000 2.353 142 H HA -0.111 4.445 4.556 -0.000 0.000 0.300 142 H C 1.885 177.236 175.328 0.039 0.000 1.090 142 H CA 1.798 57.873 56.048 0.045 0.000 1.327 142 H CB 0.164 29.971 29.762 0.073 0.000 1.383 142 H HN 0.360 nan 8.280 nan 0.000 0.508 143 E N 0.622 121.036 120.200 0.358 0.000 2.106 143 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 143 E C 2.387 179.058 176.600 0.118 0.000 0.984 143 E CA 0.459 57.062 56.400 0.337 0.000 0.806 143 E CB -0.266 29.594 29.700 0.268 0.000 0.750 143 E HN 0.508 nan 8.360 nan 0.000 0.458 144 L N 0.992 122.256 121.223 0.069 0.000 2.217 144 L HA -0.071 4.269 4.340 -0.000 0.000 0.211 144 L C 1.760 178.497 176.870 -0.222 0.000 1.107 144 L CA 1.216 56.009 54.840 -0.080 0.000 0.783 144 L CB -0.397 41.718 42.059 0.094 0.000 0.919 144 L HN 0.136 nan 8.230 nan 0.000 0.442 145 T N -1.977 112.504 114.554 -0.121 0.000 2.995 145 T HA -0.119 4.231 4.350 -0.000 0.000 0.269 145 T C 1.664 176.194 174.700 -0.283 0.000 1.091 145 T CA 0.465 62.466 62.100 -0.165 0.000 1.128 145 T CB -0.187 68.662 68.868 -0.031 0.000 0.891 145 T HN 0.353 nan 8.240 nan 0.000 0.492 146 H N 1.067 119.957 119.070 -0.300 0.000 2.423 146 H HA 0.146 4.702 4.556 -0.000 0.000 0.297 146 H C 2.530 177.487 175.328 -0.619 0.000 1.075 146 H CA 1.230 57.074 56.048 -0.339 0.000 1.342 146 H CB -0.334 29.293 29.762 -0.225 0.000 1.395 146 H HN 0.408 nan 8.280 nan 0.000 0.530 147 A N 0.493 122.712 122.820 -1.002 0.000 1.898 147 A HA -0.088 4.231 4.320 -0.000 0.000 0.216 147 A C 2.816 180.218 177.584 -0.304 0.000 1.181 147 A CA 1.363 52.701 52.037 -1.166 0.000 0.620 147 A CB -0.764 17.048 19.000 -1.980 0.000 0.819 147 A HN 0.197 nan 8.150 nan 0.000 0.442 148 V N 0.010 119.742 119.914 -0.303 0.000 2.287 148 V HA -0.270 3.850 4.120 -0.000 0.000 0.248 148 V C 2.737 178.778 176.094 -0.089 0.000 1.053 148 V CA 2.585 64.774 62.300 -0.186 0.000 1.027 148 V CB -1.510 30.080 31.823 -0.388 0.000 0.646 148 V HN 0.600 nan 8.190 nan 0.000 0.447 149 T N -0.420 114.075 114.554 -0.098 0.000 2.720 149 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 149 T C 1.643 176.344 174.700 0.001 0.000 1.037 149 T CA 1.724 63.807 62.100 -0.028 0.000 1.144 149 T CB -0.459 68.422 68.868 0.022 0.000 0.864 149 T HN 0.472 nan 8.240 nan 0.000 0.444 150 D N 0.271 120.670 120.400 -0.002 0.000 2.149 150 D HA -0.078 4.562 4.640 -0.000 0.000 0.198 150 D C 1.555 177.765 176.300 -0.150 0.000 0.990 150 D CA 1.193 55.169 54.000 -0.041 0.000 0.839 150 D CB -0.326 40.465 40.800 -0.016 0.000 0.948 150 D HN 0.490 nan 8.370 nan 0.000 0.460 151 Y N 0.011 120.316 120.300 0.009 0.000 2.544 151 Y HA -0.003 4.547 4.550 -0.000 0.000 0.286 151 Y C 2.167 178.053 175.900 -0.023 0.000 1.141 151 Y CA 0.936 59.049 58.100 0.021 0.000 1.299 151 Y CB 0.185 38.672 38.460 0.045 0.000 1.030 151 Y HN 0.062 nan 8.280 nan 0.000 0.543 152 T N -4.417 110.164 114.554 0.046 0.000 3.166 152 T HA 0.321 4.671 4.350 -0.000 0.000 0.182 152 T C 2.138 176.817 174.700 -0.035 0.000 0.810 152 T CA 0.381 62.469 62.100 -0.021 0.000 1.441 152 T CB -0.767 68.047 68.868 -0.090 0.000 2.201 152 T HN -0.076 nan 8.240 nan 0.000 0.414 153 A N 0.981 123.778 122.820 -0.038 0.000 1.933 153 A HA 0.393 4.713 4.320 -0.000 0.000 0.218 153 A C 2.220 179.805 177.584 0.001 0.000 1.175 153 A CA 1.873 53.900 52.037 -0.017 0.000 0.628 153 A CB -1.695 17.306 19.000 0.002 0.000 0.814 153 A HN 2.054 nan 8.150 nan 0.000 0.444 154 G N -1.656 107.147 108.800 0.006 0.000 2.147 154 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.244 154 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.244 154 G C 0.072 175.002 174.900 0.049 0.000 1.005 154 G CA 0.175 45.281 45.100 0.012 0.000 0.713 154 G HN 0.523 nan 8.290 nan 0.000 0.515 155 L N 0.654 121.922 121.223 0.074 0.000 2.660 155 L HA 0.130 4.469 4.340 -0.000 0.000 0.272 155 L C 1.506 178.457 176.870 0.135 0.000 1.194 155 L CA -0.003 54.898 54.840 0.101 0.000 0.945 155 L CB 0.234 42.366 42.059 0.122 0.000 1.212 155 L HN 0.202 nan 8.230 nan 0.000 0.490 156 I N 3.957 124.593 120.570 0.110 0.000 2.683 156 I HA -0.186 3.984 4.170 -0.000 0.000 0.286 156 I C 0.427 176.643 176.117 0.164 0.000 1.175 156 I CA 0.353 61.728 61.300 0.126 0.000 1.429 156 I CB 0.079 38.128 38.000 0.081 0.000 1.371 156 I HN 0.488 nan 8.210 nan 0.000 0.569 157 Y N 7.566 127.894 120.300 0.047 0.000 3.028 157 Y HA 0.061 4.611 4.550 -0.000 0.000 0.381 157 Y C 0.514 176.441 175.900 0.045 0.000 1.139 157 Y CA -0.006 58.123 58.100 0.048 0.000 2.013 157 Y CB -0.294 38.188 38.460 0.036 0.000 2.146 157 Y HN 0.558 nan 8.280 nan 0.000 0.412 158 Q N 0.129 119.923 119.800 -0.010 0.000 2.527 158 Q HA 0.333 4.673 4.340 -0.000 0.000 0.280 158 Q C -0.551 175.431 176.000 -0.030 0.000 0.977 158 Q CA -1.100 54.683 55.803 -0.034 0.000 0.837 158 Q CB 1.121 29.876 28.738 0.028 0.000 1.454 158 Q HN 0.304 nan 8.270 nan 0.000 0.387 159 N N 0.860 119.541 118.700 -0.031 0.000 1.175 159 N HA -0.296 4.444 4.740 -0.000 0.000 0.114 159 N C 0.617 176.105 175.510 -0.035 0.000 0.804 159 N CA 1.618 54.647 53.050 -0.035 0.000 0.858 159 N CB -0.845 37.620 38.487 -0.036 0.000 1.032 159 N HN 0.886 nan 8.380 nan 0.000 0.617 160 E N 0.449 120.615 120.200 -0.058 0.000 2.072 160 E HA -0.120 4.230 4.350 -0.000 0.000 0.191 160 E C 1.949 178.657 176.600 0.180 0.000 0.985 160 E CA 1.707 58.081 56.400 -0.044 0.000 0.801 160 E CB -0.165 29.425 29.700 -0.184 0.000 0.750 160 E HN 0.618 nan 8.360 nan 0.000 0.452 161 S N 0.061 115.826 115.700 0.109 0.000 2.402 161 S HA -0.064 4.406 4.470 -0.000 0.000 0.229 161 S C 2.138 176.799 174.600 0.102 0.000 1.021 161 S CA 1.001 59.277 58.200 0.126 0.000 0.974 161 S CB -0.323 62.930 63.200 0.088 0.000 0.800 161 S HN 0.272 nan 8.310 nan 0.000 0.484 162 G N 1.202 110.016 108.800 0.023 0.000 2.403 162 G HA2 0.165 4.125 3.960 -0.000 0.000 0.216 162 G HA3 0.165 4.125 3.960 -0.000 0.000 0.216 162 G C 1.652 176.489 174.900 -0.104 0.000 1.154 162 G CA 0.600 45.624 45.100 -0.127 0.000 0.784 162 G HN 0.769 nan 8.290 nan 0.000 0.538 163 A N 0.605 123.446 122.820 0.036 0.000 1.969 163 A HA 0.149 4.469 4.320 -0.000 0.000 0.218 163 A C 2.327 180.023 177.584 0.187 0.000 1.169 163 A CA 0.915 53.030 52.037 0.130 0.000 0.635 163 A CB -0.273 18.922 19.000 0.325 0.000 0.810 163 A HN 0.370 nan 8.150 nan 0.000 0.445 164 I N 0.047 120.762 120.570 0.242 0.000 2.394 164 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 164 I C 2.436 178.639 176.117 0.142 0.000 1.136 164 I CA 1.100 62.503 61.300 0.171 0.000 1.425 164 I CB -0.365 37.747 38.000 0.186 0.000 1.079 164 I HN 0.378 nan 8.210 nan 0.000 0.425 165 N N 1.068 119.852 118.700 0.140 0.000 2.069 165 N HA -0.220 4.520 4.740 -0.000 0.000 0.191 165 N C 1.750 177.344 175.510 0.140 0.000 1.031 165 N CA 1.593 54.746 53.050 0.173 0.000 0.852 165 N CB -0.005 38.644 38.487 0.270 0.000 1.018 165 N HN 0.278 nan 8.380 nan 0.000 0.423 166 E N 0.511 120.787 120.200 0.127 0.000 2.072 166 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 166 E C 1.880 178.526 176.600 0.077 0.000 0.985 166 E CA 0.899 57.372 56.400 0.121 0.000 0.801 166 E CB -0.404 29.333 29.700 0.061 0.000 0.750 166 E HN 0.452 nan 8.360 nan 0.000 0.452 167 A N 1.146 124.015 122.820 0.081 0.000 1.933 167 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 167 A C 2.308 179.912 177.584 0.033 0.000 1.175 167 A CA 0.973 53.047 52.037 0.060 0.000 0.628 167 A CB -0.616 18.412 19.000 0.047 0.000 0.814 167 A HN 0.161 nan 8.150 nan 0.000 0.444 168 I N -0.453 120.162 120.570 0.076 0.000 2.226 168 I HA -0.220 3.950 4.170 -0.000 0.000 0.245 168 I C 2.641 178.819 176.117 0.102 0.000 1.100 168 I CA 1.421 62.812 61.300 0.152 0.000 1.374 168 I CB -0.103 38.041 38.000 0.241 0.000 1.057 168 I HN 0.225 nan 8.210 nan 0.000 0.413 169 S N 0.065 115.662 115.700 -0.171 0.000 2.383 169 S HA -0.168 4.302 4.470 -0.000 0.000 0.227 169 S C 1.579 176.048 174.600 -0.220 0.000 1.026 169 S CA 1.154 59.060 58.200 -0.489 0.000 0.981 169 S CB -0.213 62.073 63.200 -1.522 0.000 0.818 169 S HN 0.418 nan 8.310 nan 0.000 0.472 170 D N 1.327 121.722 120.400 -0.007 0.000 2.117 170 D HA 0.017 4.657 4.640 -0.000 0.000 0.198 170 D C 1.834 178.145 176.300 0.019 0.000 0.982 170 D CA 0.765 54.855 54.000 0.151 0.000 0.828 170 D CB -0.276 40.622 40.800 0.164 0.000 0.967 170 D HN 0.338 nan 8.370 nan 0.000 0.464 171 I N -0.001 120.523 120.570 -0.076 0.000 2.142 171 I HA -0.263 3.907 4.170 -0.000 0.000 0.240 171 I C 2.036 177.934 176.117 -0.365 0.000 1.078 171 I CA 0.917 62.064 61.300 -0.255 0.000 1.343 171 I CB -0.212 37.495 38.000 -0.488 0.000 1.046 171 I HN -0.106 nan 8.210 nan 0.000 0.405 172 F N 0.787 120.701 119.950 -0.060 0.000 2.293 172 F HA -0.046 4.480 4.527 -0.000 0.000 0.300 172 F C 2.458 178.154 175.800 -0.173 0.000 1.086 172 F CA 1.194 59.135 58.000 -0.098 0.000 1.375 172 F CB -1.196 37.817 39.000 0.022 0.000 1.045 172 F HN 0.012 nan 8.300 nan 0.000 0.516 173 G N -0.782 108.040 108.800 0.036 0.000 2.418 173 G HA2 -0.223 3.736 3.960 -0.000 0.000 0.217 173 G HA3 -0.223 3.736 3.960 -0.000 0.000 0.217 173 G C 1.770 176.607 174.900 -0.106 0.000 1.158 173 G CA 1.493 46.591 45.100 -0.003 0.000 0.771 173 G HN 0.279 nan 8.290 nan 0.000 0.545 174 T N 1.376 115.852 114.554 -0.130 0.000 2.746 174 T HA -0.024 4.326 4.350 -0.000 0.000 0.267 174 T C 2.422 177.005 174.700 -0.195 0.000 1.039 174 T CA 0.879 62.851 62.100 -0.213 0.000 1.142 174 T CB -0.197 68.511 68.868 -0.266 0.000 0.866 174 T HN 0.151 nan 8.240 nan 0.000 0.444 175 L N 0.756 121.842 121.223 -0.229 0.000 2.141 175 L HA -0.049 4.291 4.340 -0.000 0.000 0.209 175 L C 2.554 179.219 176.870 -0.342 0.000 1.094 175 L CA 0.705 55.418 54.840 -0.213 0.000 0.763 175 L CB -0.600 41.333 42.059 -0.211 0.000 0.908 175 L HN 0.156 nan 8.230 nan 0.000 0.437 176 V N -0.259 119.352 119.914 -0.504 0.000 2.548 176 V HA -0.243 3.877 4.120 -0.000 0.000 0.249 176 V C 2.413 178.422 176.094 -0.141 0.000 1.055 176 V CA 1.670 63.709 62.300 -0.435 0.000 1.065 176 V CB -0.360 31.238 31.823 -0.374 0.000 0.681 176 V HN 0.482 nan 8.190 nan 0.000 0.462 177 E N -0.291 119.801 120.200 -0.180 0.000 2.106 177 E HA -0.192 4.158 4.350 -0.000 0.000 0.192 177 E C 2.058 178.520 176.600 -0.231 0.000 0.984 177 E CA 1.252 57.519 56.400 -0.221 0.000 0.806 177 E CB -0.095 29.417 29.700 -0.313 0.000 0.750 177 E HN 0.562 nan 8.360 nan 0.000 0.458 178 F N -0.364 119.480 119.950 -0.176 0.000 2.163 178 F HA -0.107 4.420 4.527 -0.000 0.000 0.297 178 F C 2.144 177.935 175.800 -0.015 0.000 1.094 178 F CA 1.243 59.170 58.000 -0.122 0.000 1.290 178 F CB -0.682 38.215 39.000 -0.172 0.000 1.017 178 F HN 0.138 nan 8.300 nan 0.000 0.483 179 Y N 0.487 120.835 120.300 0.080 0.000 2.069 179 Y HA -0.344 4.206 4.550 -0.000 0.000 0.278 179 Y C 2.334 178.266 175.900 0.054 0.000 1.175 179 Y CA 1.827 59.974 58.100 0.078 0.000 1.134 179 Y CB -0.383 38.140 38.460 0.106 0.000 0.965 179 Y HN -0.018 nan 8.280 nan 0.000 0.498 180 A N -0.283 122.591 122.820 0.090 0.000 2.167 180 A HA -0.049 4.271 4.320 -0.000 0.000 0.214 180 A C 1.127 178.689 177.584 -0.036 0.000 1.151 180 A CA 0.869 52.908 52.037 0.003 0.000 0.735 180 A CB -0.723 18.335 19.000 0.096 0.000 0.802 180 A HN 0.749 nan 8.150 nan 0.000 0.467 181 N N -1.454 117.220 118.700 -0.043 0.000 2.735 181 N HA -0.168 4.572 4.740 -0.000 0.000 0.248 181 N C -0.020 175.447 175.510 -0.072 0.000 1.083 181 N CA 1.043 54.062 53.050 -0.051 0.000 0.703 181 N CB -1.125 37.343 38.487 -0.031 0.000 1.005 181 N HN 0.442 nan 8.380 nan 0.000 0.550 182 K N 1.587 121.926 120.400 -0.101 0.000 2.363 182 K HA 0.126 4.446 4.320 -0.000 0.000 0.240 182 K C -0.177 176.340 176.600 -0.138 0.000 1.169 182 K CA -0.273 55.962 56.287 -0.087 0.000 1.131 182 K CB -0.389 32.079 32.500 -0.054 0.000 1.771 182 K HN 0.313 nan 8.250 nan 0.000 0.380 183 N N 1.771 120.397 118.700 -0.125 0.000 2.688 183 N HA -0.141 4.599 4.740 -0.000 0.000 0.258 183 N C -2.744 172.622 175.510 -0.241 0.000 1.016 183 N CA 0.525 53.492 53.050 -0.138 0.000 0.747 183 N CB -0.739 37.690 38.487 -0.097 0.000 0.895 183 N HN 0.447 nan 8.380 nan 0.000 0.543 184 P HA 0.390 nan 4.420 nan 0.000 0.282 184 P C -0.261 176.579 177.300 -0.767 0.000 1.249 184 P CA -0.109 62.518 63.100 -0.788 0.000 0.806 184 P CB 1.049 31.886 31.700 -1.438 0.000 0.984 185 D N -0.499 119.472 120.400 -0.715 0.000 2.759 185 D HA 0.309 4.949 4.640 -0.000 0.000 0.321 185 D C -1.138 174.978 176.300 -0.307 0.000 1.267 185 D CA -0.626 53.194 54.000 -0.300 0.000 0.933 185 D CB 0.091 40.840 40.800 -0.084 0.000 1.431 185 D HN 0.228 nan 8.370 nan 0.000 0.504 186 W N 0.151 121.497 121.300 0.076 0.000 3.015 186 W HA 0.335 4.994 4.660 -0.000 0.000 0.429 186 W C -0.167 176.356 176.519 0.006 0.000 0.976 186 W CA -0.430 56.966 57.345 0.084 0.000 2.086 186 W CB 0.581 30.110 29.460 0.116 0.000 1.125 186 W HN 0.046 nan 8.180 nan 0.000 0.721 187 E N 0.709 120.978 120.200 0.116 0.000 2.232 187 E HA 0.424 4.774 4.350 -0.000 0.000 0.264 187 E C -0.231 176.382 176.600 0.021 0.000 0.973 187 E CA -0.812 55.635 56.400 0.078 0.000 0.849 187 E CB 2.299 32.039 29.700 0.066 0.000 1.198 187 E HN -0.186 nan 8.360 nan 0.000 0.407 188 I N 0.526 121.102 120.570 0.010 0.000 2.389 188 I HA 0.272 4.442 4.170 -0.000 0.000 0.288 188 I C 1.036 177.121 176.117 -0.053 0.000 0.999 188 I CA -0.183 61.106 61.300 -0.018 0.000 1.129 188 I CB 0.554 38.554 38.000 0.000 0.000 1.288 188 I HN 0.813 nan 8.210 nan 0.000 0.444 189 G N 5.357 114.144 108.800 -0.021 0.000 2.141 189 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.242 189 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.242 189 G C 0.993 175.939 174.900 0.078 0.000 0.982 189 G CA 0.469 45.589 45.100 0.035 0.000 0.662 189 G HN 0.728 nan 8.290 nan 0.000 0.527 190 E N 1.020 121.243 120.200 0.037 0.000 2.160 190 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 190 E C 1.324 177.964 176.600 0.068 0.000 0.991 190 E CA 1.697 58.134 56.400 0.062 0.000 0.810 190 E CB -0.431 29.289 29.700 0.033 0.000 0.742 190 E HN 0.439 nan 8.360 nan 0.000 0.466 191 D N 0.885 121.314 120.400 0.047 0.000 2.269 191 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 191 D C 2.007 178.358 176.300 0.086 0.000 0.963 191 D CA 1.628 55.654 54.000 0.044 0.000 0.864 191 D CB 0.395 41.202 40.800 0.012 0.000 0.936 191 D HN 0.369 nan 8.370 nan 0.000 0.505 192 V N -2.632 117.372 119.914 0.149 0.000 3.635 192 V HA 0.189 4.308 4.120 -0.000 0.000 0.266 192 V C 0.430 176.714 176.094 0.317 0.000 1.316 192 V CA -0.425 62.019 62.300 0.240 0.000 1.060 192 V CB -0.569 31.421 31.823 0.279 0.000 0.820 192 V HN -0.105 nan 8.190 nan 0.000 0.447 193 Y N 3.789 124.111 120.300 0.037 0.000 2.304 193 Y HA 0.463 5.013 4.550 -0.000 0.000 0.328 193 Y C 1.167 176.937 175.900 -0.217 0.000 1.123 193 Y CA -0.008 57.933 58.100 -0.264 0.000 1.218 193 Y CB 0.639 38.925 38.460 -0.289 0.000 1.207 193 Y HN 0.593 nan 8.280 nan 0.000 0.495 194 T N 5.076 119.168 114.554 -0.770 0.000 2.835 194 T HA -0.132 4.218 4.350 -0.000 0.000 0.469 194 T C -2.001 172.540 174.700 -0.263 0.000 0.780 194 T CA 0.081 61.838 62.100 -0.571 0.000 2.422 194 T CB -1.119 67.299 68.868 -0.750 0.000 1.640 194 T HN 0.644 nan 8.240 nan 0.000 0.525 195 P HA -0.024 nan 4.420 nan 0.000 0.221 195 P C 1.860 179.119 177.300 -0.068 0.000 1.145 195 P CA 1.430 64.488 63.100 -0.070 0.000 0.795 195 P CB -0.450 31.233 31.700 -0.027 0.000 0.775 196 G N 0.349 109.093 108.800 -0.094 0.000 2.394 196 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.215 196 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.215 196 G C 0.681 175.538 174.900 -0.072 0.000 1.165 196 G CA 0.250 45.305 45.100 -0.075 0.000 0.784 196 G HN 0.200 nan 8.290 nan 0.000 0.535 197 I N 0.393 120.902 120.570 -0.101 0.000 2.336 197 I HA 0.495 4.665 4.170 -0.000 0.000 0.292 197 I C -0.268 175.818 176.117 -0.053 0.000 0.991 197 I CA -1.083 60.172 61.300 -0.075 0.000 1.227 197 I CB 0.834 38.786 38.000 -0.081 0.000 1.366 197 I HN -0.164 nan 8.210 nan 0.000 0.466 198 S N 3.685 119.370 115.700 -0.024 0.000 2.610 198 S HA 0.633 5.103 4.470 -0.000 0.000 0.273 198 S C 1.167 175.775 174.600 0.013 0.000 1.274 198 S CA 0.657 58.852 58.200 -0.007 0.000 1.023 198 S CB 1.059 64.257 63.200 -0.004 0.000 0.962 198 S HN 1.274 nan 8.310 nan 0.000 0.523 199 G N 2.504 111.319 108.800 0.026 0.000 2.184 199 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.264 199 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.264 199 G C -0.077 174.875 174.900 0.087 0.000 0.975 199 G CA 0.565 45.693 45.100 0.047 0.000 0.642 199 G HN 0.849 nan 8.290 nan 0.000 0.536 200 D N 0.109 120.567 120.400 0.097 0.000 2.549 200 D HA 0.796 5.436 4.640 -0.000 0.000 0.270 200 D C 0.473 176.875 176.300 0.169 0.000 1.181 200 D CA 0.217 54.324 54.000 0.178 0.000 1.070 200 D CB 1.279 42.183 40.800 0.173 0.000 1.154 200 D HN 1.154 nan 8.370 nan 0.000 0.602 201 S N -1.995 113.771 115.700 0.109 0.000 2.643 201 S HA 0.214 4.684 4.470 -0.000 0.000 0.266 201 S C 0.179 174.437 174.600 -0.570 0.000 1.130 201 S CA -0.765 57.404 58.200 -0.051 0.000 0.817 201 S CB 0.651 63.844 63.200 -0.012 0.000 1.107 201 S HN 0.276 nan 8.310 nan 0.000 0.471 202 L N 0.747 121.561 121.223 -0.682 0.000 2.072 202 L HA 0.437 4.777 4.340 -0.000 0.000 0.205 202 L C 0.956 177.468 176.870 -0.598 0.000 1.079 202 L CA 1.687 56.011 54.840 -0.860 0.000 0.752 202 L CB -0.647 41.069 42.059 -0.571 0.000 0.906 202 L HN 0.734 nan 8.230 nan 0.000 0.436 203 R N -2.046 118.272 120.500 -0.304 0.000 2.680 203 R HA 0.383 4.723 4.340 -0.000 0.000 0.269 203 R C -1.250 175.137 176.300 0.146 0.000 1.026 203 R CA -0.417 55.679 56.100 -0.007 0.000 0.889 203 R CB 1.927 32.243 30.300 0.027 0.000 1.241 203 R HN -0.071 nan 8.270 nan 0.000 0.463 204 S N 1.691 117.541 115.700 0.249 0.000 2.473 204 S HA 0.358 4.828 4.470 -0.000 0.000 0.307 204 S C 0.731 175.373 174.600 0.070 0.000 1.094 204 S CA -0.594 57.701 58.200 0.159 0.000 1.070 204 S CB 1.267 64.534 63.200 0.112 0.000 1.019 204 S HN 0.643 nan 8.310 nan 0.000 0.480 205 M N 2.897 122.535 119.600 0.063 0.000 2.357 205 M HA 0.013 4.493 4.480 -0.000 0.000 0.266 205 M C 2.233 178.390 176.300 -0.238 0.000 1.095 205 M CA 0.901 56.217 55.300 0.027 0.000 1.156 205 M CB -0.320 32.419 32.600 0.230 0.000 1.365 205 M HN 0.790 nan 8.290 nan 0.000 0.447 206 S N -0.739 114.685 115.700 -0.460 0.000 2.414 206 S HA -0.071 4.399 4.470 -0.000 0.000 0.227 206 S C 0.608 174.835 174.600 -0.621 0.000 1.022 206 S CA 0.921 58.425 58.200 -1.159 0.000 0.958 206 S CB -0.045 62.535 63.200 -1.035 0.000 0.797 206 S HN 0.399 nan 8.310 nan 0.000 0.493 207 D N 1.114 121.326 120.400 -0.312 0.000 2.472 207 D HA 0.380 5.019 4.640 -0.000 0.000 0.248 207 D C -2.446 173.787 176.300 -0.113 0.000 1.271 207 D CA -2.099 51.784 54.000 -0.195 0.000 0.888 207 D CB 1.450 42.146 40.800 -0.173 0.000 1.337 207 D HN -0.067 nan 8.370 nan 0.000 0.526 208 P HA -0.110 nan 4.420 nan 0.000 0.218 208 P C 1.149 178.459 177.300 0.017 0.000 1.146 208 P CA 0.899 64.014 63.100 0.025 0.000 0.813 208 P CB 0.237 31.973 31.700 0.060 0.000 0.778 209 A N -0.183 122.631 122.820 -0.010 0.000 2.119 209 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 209 A C 2.267 179.794 177.584 -0.096 0.000 1.153 209 A CA 1.151 53.185 52.037 -0.004 0.000 0.692 209 A CB -1.071 17.948 19.000 0.033 0.000 0.799 209 A HN 0.127 nan 8.150 nan 0.000 0.458 210 K N -1.217 119.047 120.400 -0.228 0.000 2.160 210 K HA -0.173 4.146 4.320 -0.000 0.000 0.206 210 K C 0.410 176.590 176.600 -0.701 0.000 1.047 210 K CA 1.726 57.726 56.287 -0.477 0.000 0.930 210 K CB -0.237 31.883 32.500 -0.635 0.000 0.720 210 K HN 0.664 nan 8.250 nan 0.000 0.450 211 Y N -1.172 119.134 120.300 0.010 0.000 2.660 211 Y HA 0.264 4.814 4.550 -0.000 0.000 0.254 211 Y C 0.934 176.843 175.900 0.015 0.000 1.176 211 Y CA -0.133 57.974 58.100 0.011 0.000 1.195 211 Y CB 1.479 39.939 38.460 -0.000 0.000 1.190 211 Y HN 0.224 nan 8.280 nan 0.000 0.535 212 G N 0.131 108.972 108.800 0.069 0.000 2.141 212 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.242 212 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.242 212 G C -0.412 174.539 174.900 0.085 0.000 0.982 212 G CA -0.086 45.057 45.100 0.073 0.000 0.662 212 G HN 0.269 nan 8.290 nan 0.000 0.527 213 D N 1.027 121.488 120.400 0.102 0.000 2.229 213 D HA 0.515 5.155 4.640 -0.000 0.000 0.249 213 D C -2.095 174.279 176.300 0.123 0.000 1.027 213 D CA -1.373 52.693 54.000 0.109 0.000 0.923 213 D CB 1.411 42.285 40.800 0.124 0.000 1.174 213 D HN 0.092 nan 8.370 nan 0.000 0.443 214 P HA 0.098 nan 4.420 nan 0.000 0.268 214 P C -0.096 177.329 177.300 0.208 0.000 1.205 214 P CA -0.120 63.089 63.100 0.181 0.000 0.771 214 P CB 0.586 32.398 31.700 0.188 0.000 0.858 215 D N -0.581 119.988 120.400 0.281 0.000 2.513 215 D HA 0.086 4.726 4.640 -0.000 0.000 0.222 215 D C -0.021 176.598 176.300 0.531 0.000 1.210 215 D CA 0.141 54.337 54.000 0.328 0.000 0.825 215 D CB -0.232 40.759 40.800 0.317 0.000 1.037 215 D HN 0.388 nan 8.370 nan 0.000 0.506 216 H N -0.751 118.514 119.070 0.325 0.000 3.046 216 H HA 0.075 4.631 4.556 -0.000 0.000 0.363 216 H C -0.717 174.743 175.328 0.220 0.000 1.203 216 H CA -0.583 55.620 56.048 0.260 0.000 1.169 216 H CB 1.410 31.178 29.762 0.010 0.000 1.851 216 H HN -0.180 nan 8.280 nan 0.000 0.546 217 Y N 3.001 123.228 120.300 -0.122 0.000 2.207 217 Y HA -0.268 4.282 4.550 -0.000 0.000 0.287 217 Y C 2.456 178.443 175.900 0.145 0.000 1.156 217 Y CA 2.560 60.697 58.100 0.062 0.000 1.182 217 Y CB 0.016 38.480 38.460 0.007 0.000 0.979 217 Y HN 0.581 nan 8.280 nan 0.000 0.521 218 S N -0.881 114.983 115.700 0.273 0.000 2.474 218 S HA -0.135 4.335 4.470 -0.000 0.000 0.235 218 S C 1.472 176.073 174.600 0.002 0.000 0.997 218 S CA 1.111 59.357 58.200 0.076 0.000 0.949 218 S CB -0.350 62.898 63.200 0.079 0.000 0.766 218 S HN 0.483 nan 8.310 nan 0.000 0.517 219 K N 0.746 121.185 120.400 0.064 0.000 2.397 219 K HA 0.240 4.559 4.320 -0.000 0.000 0.202 219 K C 0.367 176.997 176.600 0.050 0.000 1.022 219 K CA -0.368 55.956 56.287 0.062 0.000 1.141 219 K CB 0.220 32.795 32.500 0.125 0.000 0.857 219 K HN 0.258 nan 8.250 nan 0.000 0.514 220 R N 1.291 121.764 120.500 -0.045 0.000 2.537 220 R HA -0.095 4.245 4.340 -0.000 0.000 0.281 220 R C -0.559 175.746 176.300 0.009 0.000 0.988 220 R CA 0.104 56.164 56.100 -0.068 0.000 1.077 220 R CB 0.155 30.251 30.300 -0.341 0.000 0.932 220 R HN 0.037 nan 8.270 nan 0.000 0.409 221 Y N 3.186 123.459 120.300 -0.045 0.000 2.465 221 Y HA -0.037 4.513 4.550 -0.000 0.000 0.331 221 Y C 1.004 176.866 175.900 -0.063 0.000 1.102 221 Y CA 0.717 58.796 58.100 -0.035 0.000 1.358 221 Y CB 0.952 39.412 38.460 0.001 0.000 1.213 221 Y HN 0.692 nan 8.280 nan 0.000 0.525 222 T N 1.317 115.443 114.554 -0.713 0.000 3.044 222 T HA 0.382 4.731 4.350 -0.000 0.000 0.260 222 T C 0.898 175.192 174.700 -0.676 0.000 1.019 222 T CA 0.153 61.909 62.100 -0.573 0.000 0.921 222 T CB -0.185 68.496 68.868 -0.313 0.000 1.053 222 T HN 0.700 nan 8.240 nan 0.000 0.533 223 G N 0.641 108.703 108.800 -1.229 0.000 2.582 223 G HA2 0.399 4.359 3.960 -0.000 0.000 0.232 223 G HA3 0.399 4.359 3.960 -0.000 0.000 0.232 223 G C 0.629 175.409 174.900 -0.200 0.000 1.458 223 G CA 0.222 44.979 45.100 -0.571 0.000 1.062 223 G HN 0.185 nan 8.290 nan 0.000 0.566 224 T N -0.325 114.277 114.554 0.080 0.000 3.000 224 T HA 0.122 4.472 4.350 -0.000 0.000 0.248 224 T C 1.229 176.033 174.700 0.174 0.000 1.034 224 T CA 0.357 62.519 62.100 0.104 0.000 1.060 224 T CB -0.159 68.743 68.868 0.057 0.000 0.983 224 T HN 0.634 nan 8.240 nan 0.000 0.482 225 Q N 1.414 121.364 119.800 0.251 0.000 2.454 225 Q HA 0.184 4.524 4.340 -0.000 0.000 0.247 225 Q C -0.294 175.801 176.000 0.159 0.000 1.028 225 Q CA 0.012 55.915 55.803 0.166 0.000 0.910 225 Q CB 0.149 28.954 28.738 0.112 0.000 1.276 225 Q HN 0.108 nan 8.270 nan 0.000 0.489 226 D N 0.673 121.142 120.400 0.115 0.000 2.723 226 D HA -0.238 4.401 4.640 -0.000 0.000 0.236 226 D C -1.080 175.298 176.300 0.130 0.000 1.138 226 D CA 1.277 55.361 54.000 0.139 0.000 0.676 226 D CB -1.819 39.049 40.800 0.115 0.000 1.069 226 D HN 0.938 nan 8.370 nan 0.000 0.430 227 N N -0.751 118.019 118.700 0.118 0.000 2.714 227 N HA -0.145 4.595 4.740 -0.000 0.000 0.252 227 N C 0.880 176.427 175.510 0.061 0.000 1.014 227 N CA 1.916 55.015 53.050 0.083 0.000 0.735 227 N CB -1.260 37.268 38.487 0.067 0.000 0.924 227 N HN 1.005 nan 8.380 nan 0.000 0.540 228 G N -1.648 107.226 108.800 0.123 0.000 2.171 228 G HA2 0.140 4.100 3.960 -0.000 0.000 0.238 228 G HA3 0.140 4.100 3.960 -0.000 0.000 0.238 228 G C 0.745 175.772 174.900 0.210 0.000 1.039 228 G CA 0.476 45.658 45.100 0.137 0.000 0.759 228 G HN 1.630 nan 8.290 nan 0.000 0.501 229 G N -2.040 106.906 108.800 0.244 0.000 2.324 229 G HA2 0.016 3.976 3.960 -0.000 0.000 0.292 229 G HA3 0.016 3.976 3.960 -0.000 0.000 0.292 229 G C 1.565 176.513 174.900 0.080 0.000 1.079 229 G CA 1.265 46.468 45.100 0.172 0.000 1.026 229 G HN 2.190 nan 8.290 nan 0.000 0.506 230 V N -3.285 116.612 119.914 -0.028 0.000 2.626 230 V HA -0.036 4.084 4.120 -0.000 0.000 0.252 230 V C 1.927 177.885 176.094 -0.226 0.000 1.067 230 V CA 2.441 64.620 62.300 -0.203 0.000 1.081 230 V CB -0.532 30.975 31.823 -0.526 0.000 0.686 230 V HN 0.550 nan 8.190 nan 0.000 0.468 231 H N -0.693 118.407 119.070 0.049 0.000 2.539 231 H HA 0.431 4.987 4.556 -0.000 0.000 0.269 231 H C 1.770 177.136 175.328 0.064 0.000 0.980 231 H CA 0.943 57.039 56.048 0.080 0.000 1.152 231 H CB 0.228 30.032 29.762 0.070 0.000 1.407 231 H HN 0.433 nan 8.280 nan 0.000 0.564 232 I N -0.278 120.373 120.570 0.135 0.000 2.681 232 I HA -0.093 4.077 4.170 -0.000 0.000 0.247 232 I C 1.449 177.654 176.117 0.147 0.000 1.091 232 I CA 0.278 61.637 61.300 0.099 0.000 1.442 232 I CB 0.023 38.021 38.000 -0.004 0.000 1.219 232 I HN 0.115 nan 8.210 nan 0.000 0.451 233 N N 1.197 120.004 118.700 0.178 0.000 2.453 233 N HA -0.117 4.623 4.740 -0.000 0.000 0.183 233 N C 1.902 177.616 175.510 0.339 0.000 1.041 233 N CA 1.459 54.668 53.050 0.265 0.000 0.900 233 N CB -0.311 38.324 38.487 0.247 0.000 0.961 233 N HN 0.366 nan 8.380 nan 0.000 0.443 234 S N -0.608 115.234 115.700 0.237 0.000 2.469 234 S HA -0.041 4.429 4.470 -0.000 0.000 0.238 234 S C 2.095 176.776 174.600 0.136 0.000 0.998 234 S CA 0.919 59.226 58.200 0.179 0.000 0.957 234 S CB -0.760 62.522 63.200 0.136 0.000 0.764 234 S HN 0.317 nan 8.310 nan 0.000 0.514 235 G N 2.348 111.239 108.800 0.152 0.000 2.469 235 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.220 235 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.220 235 G C 1.337 176.296 174.900 0.098 0.000 1.136 235 G CA 1.111 46.284 45.100 0.121 0.000 0.759 235 G HN 0.614 nan 8.290 nan 0.000 0.562 236 I N 0.715 121.375 120.570 0.150 0.000 2.252 236 I HA -0.118 4.052 4.170 -0.000 0.000 0.245 236 I C 2.453 178.551 176.117 -0.032 0.000 1.102 236 I CA 0.554 61.933 61.300 0.132 0.000 1.385 236 I CB -0.186 38.017 38.000 0.338 0.000 1.064 236 I HN 0.069 nan 8.210 nan 0.000 0.414 237 I N 0.844 121.350 120.570 -0.106 0.000 2.353 237 I HA -0.196 3.974 4.170 -0.000 0.000 0.248 237 I C 2.148 178.189 176.117 -0.127 0.000 1.119 237 I CA 1.384 62.575 61.300 -0.181 0.000 1.417 237 I CB -1.705 36.188 38.000 -0.180 0.000 1.078 237 I HN 0.277 nan 8.210 nan 0.000 0.421 238 N N 1.391 120.056 118.700 -0.058 0.000 2.120 238 N HA -0.210 4.530 4.740 -0.000 0.000 0.188 238 N C 1.835 177.312 175.510 -0.055 0.000 1.024 238 N CA 1.166 54.195 53.050 -0.035 0.000 0.852 238 N CB -0.287 38.219 38.487 0.031 0.000 1.003 238 N HN 0.251 nan 8.380 nan 0.000 0.424 239 K N 1.148 121.499 120.400 -0.080 0.000 2.057 239 K HA 0.089 4.409 4.320 -0.000 0.000 0.207 239 K C 1.787 178.282 176.600 -0.175 0.000 1.049 239 K CA 1.223 57.432 56.287 -0.130 0.000 0.931 239 K CB -0.597 31.795 32.500 -0.181 0.000 0.714 239 K HN 0.107 nan 8.250 nan 0.000 0.440 240 A N 0.543 123.214 122.820 -0.247 0.000 1.883 240 A HA -0.122 4.197 4.320 -0.000 0.000 0.217 240 A C 2.383 179.774 177.584 -0.322 0.000 1.186 240 A CA 2.276 54.080 52.037 -0.388 0.000 0.624 240 A CB -1.150 17.401 19.000 -0.748 0.000 0.822 240 A HN 0.427 nan 8.150 nan 0.000 0.444 241 A N -1.884 120.769 122.820 -0.277 0.000 1.930 241 A HA -0.055 4.265 4.320 -0.000 0.000 0.217 241 A C 2.123 179.544 177.584 -0.271 0.000 1.175 241 A CA 1.507 53.361 52.037 -0.305 0.000 0.627 241 A CB -0.777 17.950 19.000 -0.455 0.000 0.815 241 A HN 0.746 nan 8.150 nan 0.000 0.443 242 Y N 0.484 120.562 120.300 -0.370 0.000 2.165 242 Y HA -0.193 4.357 4.550 -0.000 0.000 0.286 242 Y C 1.946 177.533 175.900 -0.521 0.000 1.155 242 Y CA 1.961 59.688 58.100 -0.621 0.000 1.164 242 Y CB -0.199 37.931 38.460 -0.550 0.000 0.978 242 Y HN 0.225 nan 8.280 nan 0.000 0.513 243 L N -0.284 120.663 121.223 -0.460 0.000 2.027 243 L HA -0.229 4.111 4.340 -0.000 0.000 0.206 243 L C 2.396 179.047 176.870 -0.364 0.000 1.074 243 L CA 1.440 56.027 54.840 -0.421 0.000 0.745 243 L CB -0.561 41.362 42.059 -0.225 0.000 0.898 243 L HN 0.286 nan 8.230 nan 0.000 0.433 244 I N -0.972 119.437 120.570 -0.268 0.000 2.248 244 I HA -0.342 3.828 4.170 -0.000 0.000 0.248 244 I C 2.792 178.784 176.117 -0.209 0.000 1.107 244 I CA 1.426 62.625 61.300 -0.168 0.000 1.373 244 I CB -0.342 37.627 38.000 -0.052 0.000 1.055 244 I HN 0.246 nan 8.210 nan 0.000 0.418 245 S N -0.024 115.486 115.700 -0.316 0.000 2.336 245 S HA -0.127 4.342 4.470 -0.000 0.000 0.216 245 S C 1.976 176.363 174.600 -0.356 0.000 1.032 245 S CA 1.063 59.091 58.200 -0.287 0.000 0.973 245 S CB 0.060 63.114 63.200 -0.244 0.000 0.888 245 S HN 0.361 nan 8.310 nan 0.000 0.455 246 Q N 0.189 119.620 119.800 -0.615 0.000 2.373 246 Q HA 0.332 4.672 4.340 -0.000 0.000 0.210 246 Q C 1.244 176.991 176.000 -0.421 0.000 0.913 246 Q CA 0.706 56.166 55.803 -0.571 0.000 0.911 246 Q CB 0.076 28.238 28.738 -0.960 0.000 1.040 246 Q HN 0.645 nan 8.270 nan 0.000 0.521 247 G N -0.326 108.218 108.800 -0.427 0.000 2.710 247 G HA2 0.233 4.193 3.960 -0.000 0.000 0.668 247 G HA3 0.233 4.193 3.960 -0.000 0.000 0.668 247 G C -0.077 174.694 174.900 -0.216 0.000 1.320 247 G CA -0.163 44.784 45.100 -0.256 0.000 0.860 247 G HN 0.729 nan 8.290 nan 0.000 0.538 248 G N -2.443 106.291 108.800 -0.111 0.000 2.347 248 G HA2 0.604 4.563 3.960 -0.000 0.000 0.321 248 G HA3 0.604 4.563 3.960 -0.000 0.000 0.321 248 G C -0.692 174.207 174.900 -0.001 0.000 1.412 248 G CA 0.506 45.577 45.100 -0.048 0.000 0.990 248 G HN 1.769 nan 8.290 nan 0.000 0.637 249 T N 0.598 115.169 114.554 0.028 0.000 2.772 249 T HA 0.594 4.944 4.350 -0.000 0.000 0.288 249 T C -0.775 173.983 174.700 0.097 0.000 0.994 249 T CA -0.151 61.980 62.100 0.052 0.000 0.951 249 T CB 1.070 69.951 68.868 0.021 0.000 0.933 249 T HN 0.813 nan 8.240 nan 0.000 0.447 250 H N 1.853 120.927 119.070 0.007 0.000 2.744 250 H HA 0.326 4.882 4.556 -0.000 0.000 0.339 250 H C -0.704 174.685 175.328 0.101 0.000 1.004 250 H CA -1.020 55.023 56.048 -0.010 0.000 1.257 250 H CB 0.212 30.000 29.762 0.043 0.000 1.552 250 H HN 0.718 nan 8.280 nan 0.000 0.522 251 Y N 3.159 123.241 120.300 -0.363 0.000 3.225 251 Y HA -0.280 4.270 4.550 -0.000 0.000 0.211 251 Y C 1.661 177.507 175.900 -0.089 0.000 1.223 251 Y CA 1.272 59.225 58.100 -0.245 0.000 1.284 251 Y CB -1.372 36.914 38.460 -0.290 0.000 1.367 251 Y HN 1.131 nan 8.280 nan 0.000 0.566 252 G N -1.589 107.230 108.800 0.031 0.000 2.175 252 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.265 252 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.265 252 G C -0.037 174.898 174.900 0.058 0.000 0.979 252 G CA 0.137 45.259 45.100 0.038 0.000 0.663 252 G HN 0.628 nan 8.290 nan 0.000 0.533 253 V N 1.397 121.366 119.914 0.092 0.000 2.406 253 V HA 0.586 4.706 4.120 -0.000 0.000 0.272 253 V C 0.646 176.785 176.094 0.075 0.000 1.043 253 V CA -0.145 62.210 62.300 0.092 0.000 0.915 253 V CB 1.607 33.507 31.823 0.128 0.000 0.988 253 V HN 0.329 nan 8.190 nan 0.000 0.466 254 S N 3.798 119.525 115.700 0.046 0.000 2.541 254 S HA 0.709 5.179 4.470 -0.000 0.000 0.283 254 S C -0.317 174.292 174.600 0.014 0.000 1.196 254 S CA -0.575 57.641 58.200 0.027 0.000 1.062 254 S CB 1.733 64.940 63.200 0.011 0.000 1.009 254 S HN 0.501 nan 8.310 nan 0.000 0.502 255 V N 2.794 122.703 119.914 -0.009 0.000 2.638 255 V HA 0.380 4.499 4.120 -0.000 0.000 0.306 255 V C -0.321 175.737 176.094 -0.059 0.000 1.052 255 V CA -0.909 61.372 62.300 -0.032 0.000 0.885 255 V CB 1.733 33.526 31.823 -0.050 0.000 0.999 255 V HN 0.697 nan 8.190 nan 0.000 0.424 256 V N 2.966 122.847 119.914 -0.056 0.000 2.583 256 V HA 0.542 4.662 4.120 -0.000 0.000 0.287 256 V C 1.150 177.183 176.094 -0.102 0.000 1.051 256 V CA -0.053 62.205 62.300 -0.071 0.000 1.010 256 V CB 1.191 32.980 31.823 -0.057 0.000 0.988 256 V HN 1.006 nan 8.190 nan 0.000 0.478 257 G N 3.014 111.739 108.800 -0.126 0.000 2.467 257 G HA2 0.454 4.414 3.960 -0.000 0.000 0.257 257 G HA3 0.454 4.414 3.960 -0.000 0.000 0.257 257 G C 0.503 175.328 174.900 -0.126 0.000 1.227 257 G CA -0.349 44.656 45.100 -0.158 0.000 0.835 257 G HN 1.041 nan 8.290 nan 0.000 0.556 258 I N -0.330 120.164 120.570 -0.126 0.000 4.154 258 I HA 0.533 4.703 4.170 -0.000 0.000 0.334 258 I C 0.851 176.907 176.117 -0.103 0.000 1.371 258 I CA 0.100 61.329 61.300 -0.118 0.000 1.110 258 I CB -0.146 37.772 38.000 -0.137 0.000 1.085 258 I HN 0.938 nan 8.210 nan 0.000 0.398 259 G N 3.191 111.929 108.800 -0.104 0.000 2.795 259 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.664 259 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.664 259 G C 0.486 175.357 174.900 -0.049 0.000 1.381 259 G CA -0.001 45.049 45.100 -0.083 0.000 0.853 259 G HN 0.671 nan 8.290 nan 0.000 0.545 260 R N -0.453 120.019 120.500 -0.047 0.000 2.200 260 R HA 0.106 4.446 4.340 -0.000 0.000 0.208 260 R C 1.509 177.822 176.300 0.022 0.000 1.033 260 R CA 1.733 57.819 56.100 -0.024 0.000 1.000 260 R CB -0.165 30.073 30.300 -0.104 0.000 0.906 260 R HN 0.432 nan 8.270 nan 0.000 0.462 261 D N 1.511 121.929 120.400 0.030 0.000 2.097 261 D HA -0.087 4.553 4.640 -0.000 0.000 0.197 261 D C 1.589 177.967 176.300 0.130 0.000 0.984 261 D CA 1.489 55.536 54.000 0.078 0.000 0.826 261 D CB 0.069 40.900 40.800 0.052 0.000 0.973 261 D HN 0.285 nan 8.370 nan 0.000 0.460 262 K N -0.010 120.452 120.400 0.103 0.000 2.057 262 K HA -0.080 4.240 4.320 -0.000 0.000 0.206 262 K C 2.002 178.731 176.600 0.215 0.000 1.050 262 K CA 0.329 56.712 56.287 0.161 0.000 0.935 262 K CB -0.228 32.268 32.500 -0.006 0.000 0.715 262 K HN 0.047 nan 8.250 nan 0.000 0.439 263 L N 1.403 122.713 121.223 0.145 0.000 1.978 263 L HA -0.190 4.150 4.340 -0.000 0.000 0.218 263 L C 2.187 179.212 176.870 0.259 0.000 1.075 263 L CA 2.406 57.347 54.840 0.169 0.000 0.767 263 L CB -1.181 40.897 42.059 0.032 0.000 0.890 263 L HN 0.232 nan 8.230 nan 0.000 0.434 264 G N -0.590 108.338 108.800 0.213 0.000 2.422 264 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.218 264 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.218 264 G C 1.518 176.759 174.900 0.568 0.000 1.146 264 G CA 0.911 46.208 45.100 0.329 0.000 0.769 264 G HN 0.620 nan 8.290 nan 0.000 0.547 265 K N 0.124 120.811 120.400 0.479 0.000 2.400 265 K HA 0.236 4.556 4.320 -0.000 0.000 0.194 265 K C 2.098 178.941 176.600 0.406 0.000 1.033 265 K CA 0.208 56.785 56.287 0.483 0.000 1.021 265 K CB -0.136 32.591 32.500 0.379 0.000 0.808 265 K HN 0.350 nan 8.250 nan 0.000 0.505 266 I N 0.633 121.444 120.570 0.402 0.000 2.286 266 I HA -0.167 4.003 4.170 -0.000 0.000 0.245 266 I C 1.834 178.117 176.117 0.276 0.000 1.104 266 I CA 1.226 62.720 61.300 0.323 0.000 1.397 266 I CB -0.191 37.999 38.000 0.317 0.000 1.072 266 I HN 0.028 nan 8.210 nan 0.000 0.417 267 F N -0.480 119.624 119.950 0.257 0.000 2.163 267 F HA -0.241 4.286 4.527 -0.000 0.000 0.297 267 F C 2.493 178.499 175.800 0.342 0.000 1.094 267 F CA 1.449 59.615 58.000 0.276 0.000 1.290 267 F CB -0.524 38.589 39.000 0.188 0.000 1.017 267 F HN -0.022 nan 8.300 nan 0.000 0.483 268 Y N 0.925 121.505 120.300 0.468 0.000 2.181 268 Y HA -0.268 4.282 4.550 -0.000 0.000 0.288 268 Y C 2.734 178.674 175.900 0.067 0.000 1.146 268 Y CA 1.802 59.983 58.100 0.136 0.000 1.164 268 Y CB -0.313 38.033 38.460 -0.189 0.000 0.982 268 Y HN -0.114 nan 8.280 nan 0.000 0.515 269 R N 0.144 120.730 120.500 0.143 0.000 2.075 269 R HA -0.157 4.182 4.340 -0.000 0.000 0.232 269 R C 2.356 178.642 176.300 -0.024 0.000 1.126 269 R CA 1.260 57.376 56.100 0.027 0.000 0.963 269 R CB -0.561 29.816 30.300 0.128 0.000 0.858 269 R HN 0.413 nan 8.270 nan 0.000 0.435 270 A N 1.321 124.174 122.820 0.055 0.000 1.883 270 A HA -0.195 4.125 4.320 -0.000 0.000 0.217 270 A C 2.070 179.648 177.584 -0.010 0.000 1.186 270 A CA 1.454 53.535 52.037 0.074 0.000 0.624 270 A CB -0.717 18.226 19.000 -0.096 0.000 0.822 270 A HN 0.406 nan 8.150 nan 0.000 0.444 271 L N 0.323 121.512 121.223 -0.057 0.000 2.012 271 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 271 L C 2.676 179.422 176.870 -0.206 0.000 1.073 271 L CA 3.049 57.826 54.840 -0.105 0.000 0.748 271 L CB -0.713 41.281 42.059 -0.108 0.000 0.891 271 L HN 0.572 nan 8.230 nan 0.000 0.431 272 T N -4.911 109.434 114.554 -0.347 0.000 3.057 272 T HA 0.020 4.370 4.350 -0.000 0.000 0.254 272 T C 1.587 176.115 174.700 -0.288 0.000 1.094 272 T CA 0.401 62.292 62.100 -0.348 0.000 1.088 272 T CB 0.031 68.589 68.868 -0.517 0.000 0.934 272 T HN 0.354 nan 8.240 nan 0.000 0.497 273 Q N -0.600 118.983 119.800 -0.361 0.000 2.471 273 Q HA 0.271 4.610 4.340 -0.000 0.000 0.241 273 Q C 0.993 176.666 176.000 -0.545 0.000 0.886 273 Q CA 0.779 56.251 55.803 -0.552 0.000 0.953 273 Q CB 0.108 28.219 28.738 -1.045 0.000 1.108 273 Q HN 0.635 nan 8.270 nan 0.000 0.575 274 Y N -0.101 120.153 120.300 -0.077 0.000 2.581 274 Y HA 0.303 4.853 4.550 -0.000 0.000 0.271 274 Y C 0.955 176.819 175.900 -0.061 0.000 1.100 274 Y CA -0.431 57.628 58.100 -0.068 0.000 1.281 274 Y CB 0.625 39.037 38.460 -0.080 0.000 1.237 274 Y HN -0.118 nan 8.280 nan 0.000 0.514 275 L N 1.405 122.671 121.223 0.072 0.000 2.417 275 L HA 0.325 4.664 4.340 -0.000 0.000 0.268 275 L C 0.605 177.487 176.870 0.021 0.000 1.158 275 L CA -0.108 54.756 54.840 0.040 0.000 0.819 275 L CB 0.903 42.979 42.059 0.028 0.000 1.112 275 L HN 0.158 nan 8.230 nan 0.000 0.458 276 T N -1.571 112.999 114.554 0.027 0.000 2.907 276 T HA 0.434 4.784 4.350 -0.000 0.000 0.290 276 T C -2.234 172.483 174.700 0.030 0.000 1.066 276 T CA -1.899 60.213 62.100 0.020 0.000 1.012 276 T CB 1.985 70.864 68.868 0.019 0.000 1.184 276 T HN 0.251 nan 8.240 nan 0.000 0.522 277 P HA 0.026 nan 4.420 nan 0.000 0.218 277 P C 0.936 178.263 177.300 0.045 0.000 1.146 277 P CA 1.050 64.172 63.100 0.036 0.000 0.813 277 P CB -0.103 31.613 31.700 0.027 0.000 0.778 278 T N -1.617 112.960 114.554 0.038 0.000 3.129 278 T HA 0.161 4.511 4.350 -0.000 0.000 0.267 278 T C 0.520 175.248 174.700 0.045 0.000 1.018 278 T CA -0.124 62.000 62.100 0.040 0.000 0.903 278 T CB -0.280 68.604 68.868 0.027 0.000 1.067 278 T HN -0.018 nan 8.240 nan 0.000 0.549 279 S N 3.786 119.518 115.700 0.053 0.000 2.552 279 S HA 0.106 4.576 4.470 -0.000 0.000 0.289 279 S C 0.725 175.381 174.600 0.094 0.000 1.304 279 S CA -0.328 57.907 58.200 0.059 0.000 1.063 279 S CB 0.206 63.440 63.200 0.057 0.000 0.848 279 S HN 0.714 nan 8.310 nan 0.000 0.499 280 N N 0.977 119.734 118.700 0.096 0.000 2.671 280 N HA 0.330 5.070 4.740 -0.000 0.000 0.303 280 N C 0.043 175.715 175.510 0.269 0.000 1.277 280 N CA -0.842 52.304 53.050 0.160 0.000 0.933 280 N CB 0.125 38.660 38.487 0.081 0.000 1.190 280 N HN 0.283 nan 8.380 nan 0.000 0.600 281 F N 0.499 120.459 119.950 0.018 0.000 2.161 281 F HA -0.138 4.388 4.527 -0.000 0.000 0.300 281 F C 2.990 178.729 175.800 -0.102 0.000 1.089 281 F CA 1.135 59.136 58.000 0.002 0.000 1.282 281 F CB -0.995 38.003 39.000 -0.004 0.000 1.010 281 F HN 0.634 nan 8.300 nan 0.000 0.485 282 S N -0.778 114.959 115.700 0.061 0.000 2.470 282 S HA -0.115 4.355 4.470 -0.000 0.000 0.225 282 S C 1.746 176.273 174.600 -0.122 0.000 1.006 282 S CA 0.543 58.692 58.200 -0.086 0.000 0.934 282 S CB -0.249 62.897 63.200 -0.089 0.000 0.778 282 S HN 0.489 nan 8.310 nan 0.000 0.517 283 Q N 0.208 119.970 119.800 -0.064 0.000 2.119 283 Q HA 0.026 4.366 4.340 -0.000 0.000 0.201 283 Q C 2.106 178.028 176.000 -0.130 0.000 0.972 283 Q CA 1.359 57.113 55.803 -0.083 0.000 0.847 283 Q CB -0.346 28.376 28.738 -0.027 0.000 0.903 283 Q HN 0.518 nan 8.270 nan 0.000 0.433 284 L N 1.075 122.231 121.223 -0.111 0.000 2.083 284 L HA -0.194 4.146 4.340 -0.000 0.000 0.209 284 L C 2.372 178.981 176.870 -0.435 0.000 1.083 284 L CA 1.717 56.453 54.840 -0.173 0.000 0.752 284 L CB -0.321 41.700 42.059 -0.062 0.000 0.899 284 L HN 0.067 nan 8.230 nan 0.000 0.433 285 R N -0.585 119.524 120.500 -0.650 0.000 2.081 285 R HA -0.157 4.183 4.340 -0.000 0.000 0.235 285 R C 2.122 178.067 176.300 -0.591 0.000 1.131 285 R CA 1.375 56.822 56.100 -1.087 0.000 0.960 285 R CB -0.370 29.351 30.300 -0.966 0.000 0.856 285 R HN 0.495 nan 8.270 nan 0.000 0.436 286 A N 0.713 123.307 122.820 -0.377 0.000 1.933 286 A HA -0.068 4.252 4.320 -0.000 0.000 0.218 286 A C 2.337 179.728 177.584 -0.321 0.000 1.175 286 A CA 1.570 53.433 52.037 -0.291 0.000 0.628 286 A CB -0.640 18.229 19.000 -0.218 0.000 0.814 286 A HN 0.539 nan 8.150 nan 0.000 0.444 287 A N -0.129 122.509 122.820 -0.303 0.000 1.902 287 A HA 0.176 4.496 4.320 -0.000 0.000 0.217 287 A C 2.491 179.906 177.584 -0.282 0.000 1.181 287 A CA 2.046 53.903 52.037 -0.299 0.000 0.623 287 A CB -0.960 17.969 19.000 -0.118 0.000 0.818 287 A HN 1.021 nan 8.150 nan 0.000 0.443 288 A N -0.713 121.930 122.820 -0.295 0.000 1.930 288 A HA 0.071 4.391 4.320 -0.000 0.000 0.217 288 A C 2.196 179.695 177.584 -0.142 0.000 1.175 288 A CA 1.627 53.517 52.037 -0.245 0.000 0.627 288 A CB -0.766 18.076 19.000 -0.263 0.000 0.815 288 A HN 0.361 nan 8.150 nan 0.000 0.443 289 V N -0.193 119.611 119.914 -0.184 0.000 2.358 289 V HA -0.245 3.875 4.120 -0.000 0.000 0.246 289 V C 2.709 178.724 176.094 -0.131 0.000 1.047 289 V CA 2.241 64.468 62.300 -0.121 0.000 1.035 289 V CB -0.670 31.069 31.823 -0.140 0.000 0.658 289 V HN 0.686 nan 8.190 nan 0.000 0.452 290 Q N 0.488 120.144 119.800 -0.241 0.000 2.124 290 Q HA -0.152 4.188 4.340 -0.000 0.000 0.202 290 Q C 2.320 178.209 176.000 -0.185 0.000 0.977 290 Q CA 2.242 57.857 55.803 -0.313 0.000 0.850 290 Q CB -0.420 27.940 28.738 -0.630 0.000 0.901 290 Q HN 0.619 nan 8.270 nan 0.000 0.429 291 S N 0.119 115.759 115.700 -0.100 0.000 2.348 291 S HA -0.144 4.326 4.470 -0.000 0.000 0.221 291 S C 1.957 176.601 174.600 0.075 0.000 1.033 291 S CA 1.121 59.379 58.200 0.097 0.000 1.010 291 S CB -0.734 62.540 63.200 0.125 0.000 0.891 291 S HN 0.612 nan 8.310 nan 0.000 0.442 292 A N 1.253 124.126 122.820 0.088 0.000 1.933 292 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 292 A C 2.298 179.971 177.584 0.147 0.000 1.175 292 A CA 2.018 54.173 52.037 0.198 0.000 0.628 292 A CB -1.308 17.808 19.000 0.192 0.000 0.814 292 A HN 0.486 nan 8.150 nan 0.000 0.444 293 T N 0.239 114.826 114.554 0.055 0.000 2.708 293 T HA -0.136 4.214 4.350 -0.000 0.000 0.266 293 T C 1.524 176.231 174.700 0.012 0.000 1.037 293 T CA 1.622 63.740 62.100 0.030 0.000 1.146 293 T CB -0.424 68.436 68.868 -0.013 0.000 0.865 293 T HN 0.468 nan 8.240 nan 0.000 0.435 294 D N 0.862 121.263 120.400 0.001 0.000 2.117 294 D HA -0.001 4.639 4.640 -0.000 0.000 0.197 294 D C 2.084 178.333 176.300 -0.084 0.000 0.987 294 D CA 0.816 54.811 54.000 -0.009 0.000 0.829 294 D CB -0.254 40.571 40.800 0.040 0.000 0.961 294 D HN 0.319 nan 8.370 nan 0.000 0.460 295 L N -1.433 119.685 121.223 -0.175 0.000 2.127 295 L HA -0.047 4.293 4.340 -0.000 0.000 0.203 295 L C 1.477 178.006 176.870 -0.569 0.000 1.080 295 L CA 0.832 55.380 54.840 -0.487 0.000 0.768 295 L CB -0.078 41.465 42.059 -0.860 0.000 0.924 295 L HN 0.075 nan 8.230 nan 0.000 0.444 296 Y N -0.781 119.541 120.300 0.036 0.000 2.471 296 Y HA 0.448 4.998 4.550 -0.000 0.000 0.249 296 Y C 0.906 176.817 175.900 0.018 0.000 1.116 296 Y CA -0.013 58.104 58.100 0.027 0.000 1.240 296 Y CB 1.024 39.501 38.460 0.029 0.000 1.251 296 Y HN 0.114 nan 8.280 nan 0.000 0.527 297 G N 0.432 109.298 108.800 0.110 0.000 2.907 297 G HA2 -0.230 3.729 3.960 -0.000 0.000 0.686 297 G HA3 -0.230 3.729 3.960 -0.000 0.000 0.686 297 G C 0.484 175.424 174.900 0.068 0.000 1.115 297 G CA -0.089 45.055 45.100 0.072 0.000 0.760 297 G HN 0.096 nan 8.290 nan 0.000 0.620 298 S N -0.208 115.515 115.700 0.038 0.000 2.402 298 S HA -0.129 4.341 4.470 -0.000 0.000 0.233 298 S C 2.211 176.826 174.600 0.025 0.000 1.030 298 S CA 2.925 61.139 58.200 0.024 0.000 1.003 298 S CB -0.194 63.012 63.200 0.010 0.000 0.813 298 S HN 2.201 nan 8.310 nan 0.000 0.477 299 T N 0.075 114.646 114.554 0.029 0.000 3.308 299 T HA 0.439 4.789 4.350 -0.000 0.000 0.270 299 T C 0.207 174.925 174.700 0.030 0.000 0.992 299 T CA -0.010 62.104 62.100 0.023 0.000 0.931 299 T CB 0.048 68.926 68.868 0.016 0.000 1.142 299 T HN 0.316 nan 8.240 nan 0.000 0.525 300 S N 0.438 116.166 115.700 0.047 0.000 2.600 300 S HA 0.205 4.675 4.470 -0.000 0.000 0.265 300 S C 1.330 175.940 174.600 0.016 0.000 1.325 300 S CA -0.469 57.758 58.200 0.045 0.000 1.002 300 S CB 1.462 64.719 63.200 0.095 0.000 0.921 300 S HN 0.369 nan 8.310 nan 0.000 0.554 301 Q N 0.580 120.373 119.800 -0.011 0.000 2.167 301 Q HA -0.095 4.245 4.340 -0.000 0.000 0.202 301 Q C 1.568 177.542 176.000 -0.043 0.000 0.970 301 Q CA 1.889 57.674 55.803 -0.030 0.000 0.855 301 Q CB -0.473 28.236 28.738 -0.049 0.000 0.911 301 Q HN 0.850 nan 8.270 nan 0.000 0.438 302 E N -0.644 119.509 120.200 -0.078 0.000 2.085 302 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 302 E C 1.904 178.515 176.600 0.017 0.000 0.994 302 E CA 1.478 57.822 56.400 -0.093 0.000 0.801 302 E CB -0.210 29.329 29.700 -0.268 0.000 0.743 302 E HN 0.210 nan 8.360 nan 0.000 0.453 303 V N 0.625 120.569 119.914 0.049 0.000 2.515 303 V HA -0.218 3.902 4.120 -0.000 0.000 0.250 303 V C 2.087 178.203 176.094 0.038 0.000 1.058 303 V CA 1.658 63.991 62.300 0.056 0.000 1.064 303 V CB -0.655 31.200 31.823 0.054 0.000 0.675 303 V HN 0.349 nan 8.190 nan 0.000 0.461 304 A N -0.581 122.253 122.820 0.024 0.000 1.897 304 A HA -0.144 4.176 4.320 -0.000 0.000 0.215 304 A C 2.484 180.082 177.584 0.024 0.000 1.181 304 A CA 1.859 53.907 52.037 0.019 0.000 0.620 304 A CB -0.632 18.373 19.000 0.007 0.000 0.821 304 A HN 0.468 nan 8.150 nan 0.000 0.443 305 S N -0.217 115.489 115.700 0.011 0.000 2.383 305 S HA -0.140 4.330 4.470 -0.000 0.000 0.229 305 S C 1.889 176.516 174.600 0.044 0.000 1.030 305 S CA 1.439 59.643 58.200 0.005 0.000 1.002 305 S CB -0.446 62.737 63.200 -0.030 0.000 0.829 305 S HN 0.349 nan 8.310 nan 0.000 0.467 306 V N 1.825 121.791 119.914 0.086 0.000 2.295 306 V HA -0.225 3.894 4.120 -0.000 0.000 0.246 306 V C 2.270 178.510 176.094 0.245 0.000 1.049 306 V CA 1.711 64.122 62.300 0.185 0.000 1.024 306 V CB -0.572 31.360 31.823 0.180 0.000 0.648 306 V HN 0.433 nan 8.190 nan 0.000 0.447 307 K N -0.282 120.201 120.400 0.137 0.000 2.032 307 K HA -0.251 4.069 4.320 -0.000 0.000 0.209 307 K C 2.325 179.002 176.600 0.128 0.000 1.048 307 K CA 1.866 58.223 56.287 0.116 0.000 0.927 307 K CB -0.279 32.253 32.500 0.053 0.000 0.712 307 K HN 0.518 nan 8.250 nan 0.000 0.441 308 Q N 0.164 120.016 119.800 0.087 0.000 2.061 308 Q HA -0.174 4.166 4.340 -0.000 0.000 0.204 308 Q C 2.208 178.253 176.000 0.075 0.000 0.984 308 Q CA 1.733 57.578 55.803 0.070 0.000 0.846 308 Q CB -0.249 28.511 28.738 0.038 0.000 0.902 308 Q HN 0.376 nan 8.270 nan 0.000 0.421 309 A N 0.244 123.090 122.820 0.043 0.000 1.883 309 A HA -0.186 4.134 4.320 -0.000 0.000 0.217 309 A C 1.801 179.335 177.584 -0.084 0.000 1.186 309 A CA 1.388 53.391 52.037 -0.057 0.000 0.624 309 A CB -0.821 18.082 19.000 -0.161 0.000 0.822 309 A HN 0.347 nan 8.150 nan 0.000 0.444 310 F N 0.454 120.409 119.950 0.009 0.000 2.234 310 F HA -0.109 4.418 4.527 -0.000 0.000 0.299 310 F C 2.087 177.881 175.800 -0.009 0.000 1.087 310 F CA 1.448 59.440 58.000 -0.014 0.000 1.340 310 F CB -0.194 38.783 39.000 -0.037 0.000 1.031 310 F HN 0.206 nan 8.300 nan 0.000 0.500 311 D N 0.118 120.628 120.400 0.184 0.000 2.117 311 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 311 D C 2.383 178.771 176.300 0.148 0.000 0.987 311 D CA 1.401 55.480 54.000 0.131 0.000 0.829 311 D CB -0.563 40.302 40.800 0.109 0.000 0.961 311 D HN 0.232 nan 8.370 nan 0.000 0.460 312 A N 0.763 123.678 122.820 0.159 0.000 1.978 312 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 312 A C 2.233 180.021 177.584 0.341 0.000 1.170 312 A CA 1.739 53.932 52.037 0.260 0.000 0.636 312 A CB -0.510 18.644 19.000 0.257 0.000 0.810 312 A HN 0.257 nan 8.150 nan 0.000 0.448 313 V N -3.879 116.110 119.914 0.125 0.000 3.633 313 V HA 0.526 4.646 4.120 -0.000 0.000 0.283 313 V C 1.292 177.079 176.094 -0.511 0.000 1.305 313 V CA 0.608 62.861 62.300 -0.079 0.000 1.153 313 V CB -0.909 30.898 31.823 -0.026 0.000 0.950 313 V HN 1.463 nan 8.190 nan 0.000 0.432 314 G N 0.301 108.904 108.800 -0.327 0.000 2.148 314 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.254 314 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.254 314 G C 0.087 174.942 174.900 -0.075 0.000 0.981 314 G CA 0.125 45.123 45.100 -0.170 0.000 0.670 314 G HN 0.933 nan 8.290 nan 0.000 0.528 315 V N 0.805 120.683 119.914 -0.059 0.000 2.322 315 V HA 0.576 4.696 4.120 -0.000 0.000 0.258 315 V C 0.735 176.787 176.094 -0.069 0.000 1.074 315 V CA 0.611 62.842 62.300 -0.116 0.000 0.909 315 V CB 0.196 32.081 31.823 0.104 0.000 1.090 315 V HN 0.714 nan 8.190 nan 0.000 0.486 316 K N 0.000 120.322 120.400 -0.130 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.248 56.287 -0.065 0.000 0.838 316 K CB 0.000 32.455 32.500 -0.074 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543