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 1qf1_1_A 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 0.000 176.097 176.117 -0.033 0.000 1.063 1 I CA 0.000 61.230 61.300 -0.117 0.000 1.566 1 I CB 0.000 37.744 38.000 -0.427 0.000 1.214 2 T N 4.068 118.599 114.554 -0.038 0.000 2.771 2 T HA 0.820 5.170 4.350 -0.000 0.000 0.291 2 T C 0.129 174.822 174.700 -0.011 0.000 0.954 2 T CA 0.145 62.241 62.100 -0.006 0.000 1.045 2 T CB 1.099 69.964 68.868 -0.006 0.000 0.917 2 T HN 0.951 nan 8.240 nan 0.000 0.484 3 G N 1.772 110.583 108.800 0.017 0.000 2.427 3 G HA2 0.489 4.449 3.960 -0.000 0.000 0.306 3 G HA3 0.489 4.449 3.960 -0.000 0.000 0.306 3 G C -1.196 173.747 174.900 0.071 0.000 1.280 3 G CA -0.746 44.371 45.100 0.028 0.000 0.837 3 G HN 0.555 nan 8.290 nan 0.000 0.482 4 T N 1.446 116.074 114.554 0.123 0.000 2.767 4 T HA 0.577 4.927 4.350 -0.000 0.000 0.288 4 T C 0.399 175.200 174.700 0.169 0.000 0.963 4 T CA -0.094 62.094 62.100 0.147 0.000 1.019 4 T CB 1.263 70.245 68.868 0.190 0.000 0.923 4 T HN 0.508 nan 8.240 nan 0.000 0.468 5 S N 2.632 118.403 115.700 0.118 0.000 2.549 5 S HA 0.474 4.944 4.470 -0.000 0.000 0.283 5 S C 0.579 175.255 174.600 0.128 0.000 1.320 5 S CA -0.376 57.889 58.200 0.110 0.000 1.058 5 S CB 0.843 64.079 63.200 0.059 0.000 0.882 5 S HN 0.825 nan 8.310 nan 0.000 0.498 6 T N 1.366 116.009 114.554 0.147 0.000 2.671 6 T HA 0.585 4.935 4.350 -0.000 0.000 0.300 6 T C -1.803 172.961 174.700 0.106 0.000 1.238 6 T CA -0.530 61.652 62.100 0.137 0.000 1.020 6 T CB 0.955 69.947 68.868 0.206 0.000 1.503 6 T HN 0.297 nan 8.240 nan 0.000 0.497 7 V N 1.690 121.649 119.914 0.075 0.000 2.483 7 V HA 0.762 4.882 4.120 -0.000 0.000 0.297 7 V C 0.800 176.912 176.094 0.029 0.000 1.027 7 V CA -0.379 61.950 62.300 0.048 0.000 0.855 7 V CB 1.135 32.977 31.823 0.032 0.000 0.995 7 V HN 1.089 nan 8.190 nan 0.000 0.424 8 G N 2.203 111.026 108.800 0.038 0.000 2.552 8 G HA2 0.711 4.671 3.960 -0.000 0.000 0.318 8 G HA3 0.711 4.671 3.960 -0.000 0.000 0.318 8 G C -1.214 173.701 174.900 0.025 0.000 1.240 8 G CA -0.732 44.402 45.100 0.056 0.000 1.002 8 G HN 0.754 nan 8.290 nan 0.000 0.493 9 V N -0.722 119.218 119.914 0.043 0.000 2.841 9 V HA 0.936 5.056 4.120 -0.000 0.000 0.310 9 V C 0.140 176.058 176.094 -0.293 0.000 1.090 9 V CA 0.529 62.792 62.300 -0.061 0.000 0.930 9 V CB 1.677 33.533 31.823 0.056 0.000 1.014 9 V HN 1.477 nan 8.190 nan 0.000 0.425 10 G N 4.636 113.127 108.800 -0.514 0.000 2.749 10 G HA2 0.668 4.628 3.960 -0.000 0.000 0.300 10 G HA3 0.668 4.628 3.960 -0.000 0.000 0.300 10 G C -1.731 172.755 174.900 -0.690 0.000 1.352 10 G CA -1.008 43.575 45.100 -0.860 0.000 0.789 10 G HN 0.850 nan 8.290 nan 0.000 0.509 11 R N -0.461 119.738 120.500 -0.501 0.000 2.534 11 R HA 0.606 4.946 4.340 -0.000 0.000 0.301 11 R C 0.489 176.684 176.300 -0.174 0.000 0.961 11 R CA -0.209 55.779 56.100 -0.186 0.000 0.871 11 R CB 1.477 31.818 30.300 0.069 0.000 1.170 11 R HN 0.830 nan 8.270 nan 0.000 0.446 12 G N 0.988 109.681 108.800 -0.179 0.000 2.563 12 G HA2 0.151 4.111 3.960 -0.000 0.000 0.283 12 G HA3 0.151 4.111 3.960 -0.000 0.000 0.283 12 G C 0.842 175.692 174.900 -0.083 0.000 1.309 12 G CA -0.597 44.395 45.100 -0.181 0.000 1.022 12 G HN 0.425 nan 8.290 nan 0.000 0.501 13 V N 0.008 119.884 119.914 -0.064 0.000 2.380 13 V HA -0.152 3.968 4.120 -0.000 0.000 0.251 13 V C 2.498 178.603 176.094 0.018 0.000 1.063 13 V CA 1.416 63.711 62.300 -0.008 0.000 1.055 13 V CB -0.600 31.228 31.823 0.008 0.000 0.657 13 V HN 0.464 nan 8.190 nan 0.000 0.455 14 L N 0.225 121.457 121.223 0.015 0.000 2.612 14 L HA 0.288 4.628 4.340 -0.000 0.000 0.230 14 L C 1.719 178.598 176.870 0.015 0.000 1.140 14 L CA 0.772 55.626 54.840 0.023 0.000 0.896 14 L CB -0.632 41.445 42.059 0.029 0.000 1.065 14 L HN 0.572 nan 8.230 nan 0.000 0.447 15 G N 0.600 109.407 108.800 0.011 0.000 2.159 15 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.256 15 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.256 15 G C 0.001 174.909 174.900 0.014 0.000 0.977 15 G CA 0.315 45.429 45.100 0.024 0.000 0.652 15 G HN 0.559 nan 8.290 nan 0.000 0.531 16 D N 0.157 120.544 120.400 -0.021 0.000 2.255 16 D HA 0.417 5.057 4.640 -0.000 0.000 0.249 16 D C 0.210 176.465 176.300 -0.076 0.000 1.078 16 D CA -0.380 53.595 54.000 -0.042 0.000 0.896 16 D CB 1.165 41.927 40.800 -0.062 0.000 1.194 16 D HN 0.431 nan 8.370 nan 0.000 0.429 17 Q N 1.115 120.888 119.800 -0.044 0.000 2.261 17 Q HA 0.266 4.606 4.340 -0.000 0.000 0.252 17 Q C -0.565 175.345 176.000 -0.151 0.000 0.915 17 Q CA -0.617 55.159 55.803 -0.044 0.000 0.915 17 Q CB 0.759 29.544 28.738 0.078 0.000 1.204 17 Q HN 0.567 nan 8.270 nan 0.000 0.421 18 K N 2.277 122.535 120.400 -0.236 0.000 2.556 18 K HA 0.418 4.738 4.320 -0.000 0.000 0.274 18 K C -1.313 175.154 176.600 -0.223 0.000 0.966 18 K CA -0.966 55.133 56.287 -0.314 0.000 0.865 18 K CB 1.026 33.102 32.500 -0.707 0.000 1.444 18 K HN 0.445 nan 8.250 nan 0.000 0.433 19 N N 1.564 120.199 118.700 -0.109 0.000 2.498 19 N HA 0.494 5.234 4.740 -0.000 0.000 0.287 19 N C -0.256 175.273 175.510 0.031 0.000 1.097 19 N CA -0.432 52.601 53.050 -0.028 0.000 0.973 19 N CB 0.948 39.449 38.487 0.023 0.000 1.153 19 N HN 0.588 nan 8.380 nan 0.000 0.472 20 I N -1.669 118.893 120.570 -0.012 0.000 2.730 20 I HA 0.487 4.657 4.170 -0.000 0.000 0.298 20 I C -0.663 175.467 176.117 0.022 0.000 1.089 20 I CA -1.107 60.203 61.300 0.017 0.000 1.041 20 I CB 1.984 39.922 38.000 -0.104 0.000 1.235 20 I HN 0.143 nan 8.210 nan 0.000 0.423 21 N N 3.154 121.885 118.700 0.052 0.000 2.430 21 N HA 0.429 5.169 4.740 -0.000 0.000 0.265 21 N C -0.307 175.277 175.510 0.123 0.000 1.100 21 N CA -0.072 53.013 53.050 0.057 0.000 0.961 21 N CB 1.176 39.657 38.487 -0.009 0.000 1.075 21 N HN 0.823 nan 8.380 nan 0.000 0.478 22 T N -1.312 113.311 114.554 0.114 0.000 2.858 22 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 22 T C -0.317 174.510 174.700 0.212 0.000 1.052 22 T CA -0.796 61.400 62.100 0.160 0.000 1.009 22 T CB 1.709 70.719 68.868 0.237 0.000 1.241 22 T HN 0.153 nan 8.240 nan 0.000 0.542 23 T N 1.341 116.065 114.554 0.283 0.000 2.848 23 T HA 0.478 4.828 4.350 -0.000 0.000 0.285 23 T C -1.913 173.017 174.700 0.383 0.000 0.995 23 T CA -0.450 61.816 62.100 0.277 0.000 0.970 23 T CB 0.972 69.951 68.868 0.184 0.000 0.976 23 T HN 0.622 nan 8.240 nan 0.000 0.441 24 Y N 2.150 122.547 120.300 0.162 0.000 2.328 24 Y HA 0.606 5.156 4.550 -0.000 0.000 0.337 24 Y C 0.042 175.955 175.900 0.022 0.000 1.008 24 Y CA -0.707 57.386 58.100 -0.011 0.000 1.129 24 Y CB 1.301 39.695 38.460 -0.110 0.000 1.185 24 Y HN 0.590 nan 8.280 nan 0.000 0.476 25 S N 4.521 119.806 115.700 -0.691 0.000 2.612 25 S HA 0.329 4.799 4.470 -0.000 0.000 0.167 25 S C 0.040 174.382 174.600 -0.430 0.000 0.961 25 S CA 0.303 58.203 58.200 -0.500 0.000 1.085 25 S CB -0.476 62.667 63.200 -0.094 0.000 1.477 25 S HN 1.022 nan 8.310 nan 0.000 0.413 26 T N 1.501 115.559 114.554 -0.828 0.000 13.029 26 T HA -0.247 4.103 4.350 -0.000 0.000 0.417 26 T C -0.070 174.315 174.700 -0.525 0.000 1.457 26 T CA 1.969 63.773 62.100 -0.494 0.000 2.388 26 T CB -1.356 67.379 68.868 -0.222 0.000 2.799 26 T HN 0.642 nan 8.240 nan 0.000 0.661 27 Y N -0.450 119.639 120.300 -0.352 0.000 2.602 27 Y HA 0.641 5.191 4.550 -0.000 0.000 0.330 27 Y C -0.223 175.414 175.900 -0.437 0.000 1.114 27 Y CA -1.188 56.694 58.100 -0.364 0.000 1.182 27 Y CB 0.922 39.046 38.460 -0.561 0.000 1.305 27 Y HN 0.216 nan 8.280 nan 0.000 0.502 28 Y N 0.652 121.009 120.300 0.096 0.000 2.328 28 Y HA 0.375 4.925 4.550 -0.000 0.000 0.337 28 Y C -1.028 174.889 175.900 0.029 0.000 1.008 28 Y CA -0.755 57.462 58.100 0.194 0.000 1.129 28 Y CB 0.460 39.073 38.460 0.255 0.000 1.185 28 Y HN 0.375 nan 8.280 nan 0.000 0.476 29 Y N 2.255 122.770 120.300 0.358 0.000 2.420 29 Y HA 0.383 4.933 4.550 -0.000 0.000 0.334 29 Y C 0.007 175.977 175.900 0.117 0.000 1.094 29 Y CA -1.142 57.100 58.100 0.238 0.000 1.126 29 Y CB 1.169 39.709 38.460 0.133 0.000 1.217 29 Y HN 0.412 nan 8.280 nan 0.000 0.462 30 L N 3.498 124.808 121.223 0.145 0.000 2.382 30 L HA 0.171 4.511 4.340 -0.000 0.000 0.259 30 L C -0.298 176.425 176.870 -0.245 0.000 1.291 30 L CA 0.331 54.937 54.840 -0.390 0.000 1.176 30 L CB -0.393 41.289 42.059 -0.628 0.000 1.373 30 L HN 0.573 nan 8.230 nan 0.000 0.426 31 Q N 1.717 121.482 119.800 -0.057 0.000 2.294 31 Q HA 0.182 4.522 4.340 -0.000 0.000 0.264 31 Q C -1.354 174.597 176.000 -0.081 0.000 0.992 31 Q CA -0.711 55.007 55.803 -0.141 0.000 0.747 31 Q CB 2.131 30.794 28.738 -0.125 0.000 1.262 31 Q HN 0.244 nan 8.270 nan 0.000 0.452 32 D N 2.963 123.276 120.400 -0.146 0.000 2.359 32 D HA 0.187 4.827 4.640 -0.000 0.000 0.230 32 D C -0.029 176.118 176.300 -0.256 0.000 1.118 32 D CA -0.208 53.695 54.000 -0.161 0.000 0.844 32 D CB 0.963 41.589 40.800 -0.289 0.000 1.059 32 D HN 0.550 nan 8.370 nan 0.000 0.493 33 N N 1.734 120.338 118.700 -0.158 0.000 2.353 33 N HA -0.071 4.669 4.740 -0.000 0.000 0.185 33 N C 1.384 176.823 175.510 -0.117 0.000 1.098 33 N CA 0.376 53.347 53.050 -0.131 0.000 0.872 33 N CB 0.380 38.833 38.487 -0.057 0.000 0.970 33 N HN 0.541 nan 8.380 nan 0.000 0.467 34 T N -1.972 112.502 114.554 -0.133 0.000 3.113 34 T HA 0.155 4.505 4.350 -0.000 0.000 0.256 34 T C 0.757 175.350 174.700 -0.179 0.000 1.131 34 T CA 0.198 62.227 62.100 -0.118 0.000 1.074 34 T CB 0.212 69.025 68.868 -0.091 0.000 0.944 34 T HN -0.018 nan 8.240 nan 0.000 0.516 35 R N 0.768 121.082 120.500 -0.309 0.000 2.435 35 R HA 0.553 4.893 4.340 -0.000 0.000 0.308 35 R C 1.110 177.098 176.300 -0.519 0.000 0.975 35 R CA -0.136 55.613 56.100 -0.585 0.000 0.867 35 R CB 1.417 31.110 30.300 -1.012 0.000 1.171 35 R HN 0.335 nan 8.270 nan 0.000 0.470 36 G N 2.706 111.359 108.800 -0.245 0.000 2.614 36 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.303 36 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.303 36 G C 0.110 174.983 174.900 -0.045 0.000 1.270 36 G CA 0.491 45.564 45.100 -0.045 0.000 0.988 36 G HN 0.646 nan 8.290 nan 0.000 0.551 37 D N 2.904 123.307 120.400 0.005 0.000 2.319 37 D HA 0.447 5.087 4.640 -0.000 0.000 0.230 37 D C 1.234 177.614 176.300 0.133 0.000 1.094 37 D CA 1.818 55.858 54.000 0.066 0.000 0.856 37 D CB -0.287 40.565 40.800 0.087 0.000 0.915 37 D HN 1.669 nan 8.370 nan 0.000 0.517 38 G N 0.377 109.164 108.800 -0.023 0.000 2.617 38 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.686 38 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.686 38 G C -0.932 173.852 174.900 -0.192 0.000 1.214 38 G CA -0.990 43.988 45.100 -0.202 0.000 0.796 38 G HN 0.129 nan 8.290 nan 0.000 0.654 39 I N 0.662 120.966 120.570 -0.444 0.000 2.418 39 I HA 0.566 4.735 4.170 -0.000 0.000 0.287 39 I C -0.675 175.266 176.117 -0.293 0.000 1.008 39 I CA -0.650 60.528 61.300 -0.203 0.000 1.104 39 I CB 1.460 39.287 38.000 -0.288 0.000 1.264 39 I HN 0.329 nan 8.210 nan 0.000 0.438 40 F N 3.346 123.399 119.950 0.171 0.000 2.507 40 F HA 0.507 5.033 4.527 -0.000 0.000 0.325 40 F C 0.282 176.172 175.800 0.151 0.000 1.116 40 F CA -0.658 57.413 58.000 0.118 0.000 0.930 40 F CB 2.149 41.199 39.000 0.084 0.000 1.146 40 F HN 0.205 nan 8.300 nan 0.000 0.447 41 T N 2.748 117.398 114.554 0.160 0.000 2.807 41 T HA 0.569 4.919 4.350 -0.000 0.000 0.279 41 T C -1.191 173.563 174.700 0.090 0.000 0.993 41 T CA -0.620 61.592 62.100 0.187 0.000 0.970 41 T CB 0.759 69.666 68.868 0.065 0.000 0.950 41 T HN 0.259 nan 8.240 nan 0.000 0.441 42 Y N 0.706 121.188 120.300 0.303 0.000 2.549 42 Y HA 0.537 5.086 4.550 -0.000 0.000 0.339 42 Y C 0.120 176.264 175.900 0.408 0.000 1.053 42 Y CA -1.410 56.886 58.100 0.327 0.000 1.105 42 Y CB 1.193 39.778 38.460 0.208 0.000 1.258 42 Y HN 0.462 nan 8.280 nan 0.000 0.478 43 D N 0.500 121.196 120.400 0.493 0.000 2.349 43 D HA 0.453 5.093 4.640 -0.000 0.000 0.232 43 D C 0.101 176.543 176.300 0.237 0.000 1.071 43 D CA -0.243 53.961 54.000 0.339 0.000 0.832 43 D CB 1.648 42.392 40.800 -0.093 0.000 1.086 43 D HN 0.666 nan 8.370 nan 0.000 0.504 44 A N 3.926 126.898 122.820 0.253 0.000 2.218 44 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 44 A C 0.905 178.554 177.584 0.108 0.000 1.168 44 A CA 0.092 52.242 52.037 0.187 0.000 0.804 44 A CB -0.390 18.761 19.000 0.253 0.000 0.834 44 A HN 0.744 nan 8.150 nan 0.000 0.482 45 K N -2.039 118.396 120.400 0.058 0.000 3.035 45 K HA -0.287 4.033 4.320 -0.000 0.000 0.262 45 K C -0.455 176.089 176.600 -0.093 0.000 1.024 45 K CA 0.710 56.929 56.287 -0.114 0.000 0.748 45 K CB -2.195 30.265 32.500 -0.067 0.000 1.247 45 K HN 0.582 nan 8.250 nan 0.000 0.482 46 Y N -3.397 116.995 120.300 0.152 0.000 4.841 46 Y HA -0.345 4.205 4.550 -0.001 0.000 0.242 46 Y C 0.654 176.539 175.900 -0.025 0.000 1.002 46 Y CA 1.312 59.458 58.100 0.076 0.000 2.011 46 Y CB -2.038 36.463 38.460 0.069 0.000 1.554 46 Y HN 0.360 nan 8.280 nan 0.000 0.618 47 R N -0.531 120.011 120.500 0.071 0.000 2.810 47 R HA 0.660 4.999 4.340 -0.000 0.000 0.245 47 R C 1.319 177.509 176.300 -0.184 0.000 1.168 47 R CA 0.129 56.209 56.100 -0.033 0.000 1.096 47 R CB 0.681 30.983 30.300 0.003 0.000 1.259 47 R HN 0.168 nan 8.270 nan 0.000 0.518 48 T N -3.417 111.022 114.554 -0.192 0.000 3.054 48 T HA 0.012 4.362 4.350 -0.000 0.000 0.255 48 T C 0.694 175.426 174.700 0.054 0.000 1.035 48 T CA -0.352 61.610 62.100 -0.230 0.000 0.941 48 T CB -0.118 68.599 68.868 -0.252 0.000 1.026 48 T HN 0.673 nan 8.240 nan 0.000 0.533 49 T N 1.691 116.263 114.554 0.030 0.000 2.884 49 T HA 0.631 4.981 4.350 -0.000 0.000 0.298 49 T C -0.199 174.536 174.700 0.060 0.000 0.998 49 T CA -0.710 61.414 62.100 0.039 0.000 1.124 49 T CB 0.704 69.580 68.868 0.013 0.000 0.931 49 T HN 0.295 nan 8.240 nan 0.000 0.531 50 L N 4.204 125.442 121.223 0.026 0.000 2.341 50 L HA 0.469 4.809 4.340 -0.000 0.000 0.267 50 L C -0.966 175.836 176.870 -0.113 0.000 1.009 50 L CA -2.258 52.563 54.840 -0.032 0.000 0.819 50 L CB 2.296 44.327 42.059 -0.048 0.000 1.323 50 L HN 0.551 nan 8.230 nan 0.000 0.425 51 P HA 0.158 nan 4.420 nan 0.000 0.240 51 P C 0.549 177.760 177.300 -0.148 0.000 1.190 51 P CA 0.705 63.597 63.100 -0.346 0.000 0.781 51 P CB 0.933 32.077 31.700 -0.927 0.000 0.931 52 G N 0.137 108.913 108.800 -0.041 0.000 2.466 52 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.218 52 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.218 52 G C -0.864 174.155 174.900 0.198 0.000 1.237 52 G CA -0.298 44.857 45.100 0.092 0.000 0.954 52 G HN 0.266 nan 8.290 nan 0.000 0.580 53 S N -0.048 115.796 115.700 0.240 0.000 2.489 53 S HA 0.588 5.058 4.470 -0.000 0.000 0.291 53 S C 0.154 174.942 174.600 0.313 0.000 1.151 53 S CA -0.407 57.934 58.200 0.234 0.000 1.082 53 S CB 1.674 64.911 63.200 0.062 0.000 1.019 53 S HN 1.201 nan 8.310 nan 0.000 0.492 54 L N 4.346 125.699 121.223 0.217 0.000 2.540 54 L HA 0.102 4.442 4.340 -0.000 0.000 0.276 54 L C 0.006 176.972 176.870 0.160 0.000 1.212 54 L CA 0.033 54.821 54.840 -0.087 0.000 0.893 54 L CB 0.008 42.007 42.059 -0.100 0.000 1.138 54 L HN 0.749 nan 8.230 nan 0.000 0.491 55 W N 6.956 128.258 121.300 0.002 0.000 2.505 55 W HA 0.299 4.960 4.660 0.001 0.000 0.332 55 W C -0.433 176.139 176.519 0.087 0.000 1.434 55 W CA -0.046 57.338 57.345 0.066 0.000 1.320 55 W CB 0.253 29.727 29.460 0.023 0.000 1.363 55 W HN 0.746 nan 8.180 nan 0.000 0.565 56 A N 5.240 127.996 122.820 -0.107 0.000 2.330 56 A HA 0.468 4.788 4.320 -0.000 0.000 0.327 56 A C -1.336 176.164 177.584 -0.140 0.000 1.155 56 A CA -0.553 51.292 52.037 -0.319 0.000 0.803 56 A CB 1.466 20.042 19.000 -0.707 0.000 1.208 56 A HN 0.602 nan 8.150 nan 0.000 0.477 57 D N 0.958 121.396 120.400 0.063 0.000 2.819 57 D HA 0.601 5.241 4.640 -0.000 0.000 0.232 57 D C 0.679 177.149 176.300 0.283 0.000 1.160 57 D CA 0.163 54.227 54.000 0.107 0.000 0.858 57 D CB 1.967 42.684 40.800 -0.138 0.000 1.610 57 D HN 0.458 nan 8.370 nan 0.000 0.481 58 A N 2.554 125.520 122.820 0.243 0.000 1.970 58 A HA 0.006 4.326 4.320 -0.000 0.000 0.216 58 A C 1.139 178.881 177.584 0.263 0.000 1.170 58 A CA 1.480 53.668 52.037 0.252 0.000 0.645 58 A CB -0.112 18.977 19.000 0.149 0.000 0.816 58 A HN 0.684 nan 8.150 nan 0.000 0.447 59 D N -3.862 116.588 120.400 0.083 0.000 2.503 59 D HA 0.081 4.721 4.640 -0.000 0.000 0.218 59 D C 0.353 176.396 176.300 -0.429 0.000 1.183 59 D CA 0.132 54.099 54.000 -0.055 0.000 0.827 59 D CB -0.556 40.210 40.800 -0.057 0.000 1.034 59 D HN 0.117 nan 8.370 nan 0.000 0.510 60 N N 0.097 118.443 118.700 -0.589 0.000 2.800 60 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 60 N C -1.171 174.157 175.510 -0.302 0.000 1.078 60 N CA 0.770 53.456 53.050 -0.607 0.000 0.804 60 N CB -1.118 36.700 38.487 -1.115 0.000 1.135 60 N HN 0.542 nan 8.380 nan 0.000 0.565 61 Q N -0.485 119.059 119.800 -0.427 0.000 2.330 61 Q HA 0.426 4.766 4.340 -0.000 0.000 0.269 61 Q C -0.825 174.950 176.000 -0.376 0.000 1.022 61 Q CA -0.452 55.262 55.803 -0.149 0.000 0.796 61 Q CB 0.818 29.609 28.738 0.089 0.000 1.271 61 Q HN 0.214 nan 8.270 nan 0.000 0.450 62 F N 2.226 122.008 119.950 -0.280 0.000 2.438 62 F HA 0.327 4.854 4.527 -0.000 0.000 0.315 62 F C -0.097 175.478 175.800 -0.375 0.000 1.258 62 F CA -0.399 57.455 58.000 -0.244 0.000 1.180 62 F CB 0.234 39.062 39.000 -0.286 0.000 1.412 62 F HN 0.549 nan 8.300 nan 0.000 0.544 63 F N 0.557 120.569 119.950 0.104 0.000 2.653 63 F HA 0.438 4.964 4.527 -0.000 0.000 0.304 63 F C 1.389 177.242 175.800 0.087 0.000 1.092 63 F CA -0.458 57.587 58.000 0.075 0.000 1.279 63 F CB -0.112 38.910 39.000 0.036 0.000 1.044 63 F HN 0.209 nan 8.300 nan 0.000 0.564 64 A N 0.228 123.197 122.820 0.249 0.000 2.351 64 A HA 0.367 4.687 4.320 -0.000 0.000 0.257 64 A C 1.539 179.266 177.584 0.237 0.000 1.087 64 A CA 0.316 52.491 52.037 0.230 0.000 0.798 64 A CB 0.278 19.422 19.000 0.240 0.000 1.033 64 A HN 0.334 nan 8.150 nan 0.000 0.488 65 S N 0.889 116.725 115.700 0.227 0.000 2.382 65 S HA -0.256 4.214 4.470 -0.000 0.000 0.228 65 S C 1.681 176.466 174.600 0.309 0.000 1.027 65 S CA 1.831 60.166 58.200 0.224 0.000 0.991 65 S CB -0.767 62.552 63.200 0.199 0.000 0.823 65 S HN 0.819 nan 8.310 nan 0.000 0.469 66 Y N 2.959 123.404 120.300 0.241 0.000 2.333 66 Y HA -0.096 4.454 4.550 0.000 0.000 0.290 66 Y C 1.549 177.766 175.900 0.529 0.000 1.144 66 Y CA 1.594 59.905 58.100 0.352 0.000 1.228 66 Y CB -0.432 38.166 38.460 0.231 0.000 0.985 66 Y HN 0.230 nan 8.280 nan 0.000 0.542 67 D N -0.297 120.367 120.400 0.439 0.000 2.183 67 D HA -0.107 4.533 4.640 -0.000 0.000 0.203 67 D C 2.337 178.574 176.300 -0.106 0.000 0.969 67 D CA 1.090 55.226 54.000 0.227 0.000 0.842 67 D CB -0.649 40.325 40.800 0.291 0.000 0.957 67 D HN 0.413 nan 8.370 nan 0.000 0.484 68 A N 1.920 124.726 122.820 -0.025 0.000 1.894 68 A HA -0.211 4.109 4.320 -0.000 0.000 0.220 68 A C -0.145 177.307 177.584 -0.219 0.000 1.237 68 A CA 2.037 54.010 52.037 -0.107 0.000 0.660 68 A CB -1.746 17.244 19.000 -0.016 0.000 0.835 68 A HN 0.223 nan 8.150 nan 0.000 0.461 69 P HA -0.054 nan 4.420 nan 0.000 0.218 69 P C 1.646 178.684 177.300 -0.436 0.000 1.149 69 P CA 1.765 64.672 63.100 -0.322 0.000 0.817 69 P CB -0.108 31.356 31.700 -0.393 0.000 0.785 70 A N -0.614 121.842 122.820 -0.607 0.000 1.898 70 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 70 A C 2.305 179.514 177.584 -0.626 0.000 1.181 70 A CA 1.543 53.112 52.037 -0.780 0.000 0.620 70 A CB -1.660 16.323 19.000 -1.694 0.000 0.819 70 A HN -0.007 nan 8.150 nan 0.000 0.442 71 V N 0.795 120.348 119.914 -0.602 0.000 2.255 71 V HA -0.288 3.832 4.120 -0.000 0.000 0.247 71 V C 2.241 178.101 176.094 -0.390 0.000 1.051 71 V CA 2.487 64.480 62.300 -0.513 0.000 1.018 71 V CB -0.815 30.735 31.823 -0.454 0.000 0.641 71 V HN 0.500 nan 8.190 nan 0.000 0.445 72 D N 0.043 120.203 120.400 -0.400 0.000 2.117 72 D HA -0.083 4.557 4.640 -0.000 0.000 0.198 72 D C 2.223 178.318 176.300 -0.342 0.000 0.982 72 D CA 1.591 55.309 54.000 -0.470 0.000 0.828 72 D CB -0.385 40.226 40.800 -0.315 0.000 0.967 72 D HN 0.426 nan 8.370 nan 0.000 0.464 73 A N 0.222 122.858 122.820 -0.306 0.000 1.902 73 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 73 A C 2.061 179.598 177.584 -0.080 0.000 1.181 73 A CA 1.911 53.787 52.037 -0.267 0.000 0.623 73 A CB -0.831 17.958 19.000 -0.350 0.000 0.818 73 A HN 0.281 nan 8.150 nan 0.000 0.443 74 H N -2.346 116.594 119.070 -0.217 0.000 2.299 74 H HA -0.155 4.401 4.556 -0.000 0.000 0.302 74 H C 1.873 177.115 175.328 -0.143 0.000 1.078 74 H CA 2.207 58.149 56.048 -0.177 0.000 1.323 74 H CB -0.469 29.125 29.762 -0.280 0.000 1.381 74 H HN 0.550 nan 8.280 nan 0.000 0.498 75 Y N -0.352 119.783 120.300 -0.275 0.000 2.145 75 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 75 Y C 1.742 177.521 175.900 -0.201 0.000 1.145 75 Y CA 1.790 59.696 58.100 -0.323 0.000 1.148 75 Y CB -0.470 37.717 38.460 -0.455 0.000 0.981 75 Y HN 0.240 nan 8.280 nan 0.000 0.507 76 Y N -0.438 119.889 120.300 0.044 0.000 2.352 76 Y HA -0.050 4.500 4.550 -0.000 0.000 0.292 76 Y C 2.542 178.429 175.900 -0.021 0.000 1.136 76 Y CA 0.456 58.563 58.100 0.011 0.000 1.227 76 Y CB -1.326 37.162 38.460 0.047 0.000 0.991 76 Y HN 0.248 nan 8.280 nan 0.000 0.545 77 A N 0.112 122.994 122.820 0.102 0.000 1.933 77 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 77 A C 2.656 180.268 177.584 0.047 0.000 1.175 77 A CA 1.699 53.797 52.037 0.102 0.000 0.628 77 A CB -1.360 17.684 19.000 0.074 0.000 0.814 77 A HN 0.438 nan 8.150 nan 0.000 0.444 78 G N -0.441 108.287 108.800 -0.120 0.000 2.421 78 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.216 78 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.216 78 G C 1.502 176.387 174.900 -0.025 0.000 1.171 78 G CA 1.295 46.299 45.100 -0.160 0.000 0.775 78 G HN 0.326 nan 8.290 nan 0.000 0.543 79 V N 1.078 120.953 119.914 -0.065 0.000 2.343 79 V HA -0.180 3.939 4.120 -0.000 0.000 0.247 79 V C 3.139 179.346 176.094 0.188 0.000 1.051 79 V CA 2.313 64.660 62.300 0.079 0.000 1.036 79 V CB -0.995 30.902 31.823 0.123 0.000 0.654 79 V HN 0.388 nan 8.190 nan 0.000 0.451 80 T N -0.817 113.845 114.554 0.180 0.000 2.788 80 T HA -0.226 4.124 4.350 -0.000 0.000 0.268 80 T C 1.750 176.623 174.700 0.288 0.000 1.044 80 T CA 1.992 64.219 62.100 0.212 0.000 1.139 80 T CB -0.386 68.618 68.868 0.225 0.000 0.867 80 T HN 0.595 nan 8.240 nan 0.000 0.454 81 Y N 2.431 122.813 120.300 0.137 0.000 2.181 81 Y HA -0.179 4.370 4.550 -0.000 0.000 0.288 81 Y C 1.962 177.907 175.900 0.074 0.000 1.146 81 Y CA 1.495 59.663 58.100 0.113 0.000 1.164 81 Y CB -0.409 38.072 38.460 0.036 0.000 0.982 81 Y HN 0.113 nan 8.280 nan 0.000 0.515 82 D N -0.780 119.767 120.400 0.245 0.000 2.117 82 D HA -0.238 4.402 4.640 -0.000 0.000 0.197 82 D C 1.913 178.139 176.300 -0.123 0.000 0.987 82 D CA 1.685 55.762 54.000 0.128 0.000 0.829 82 D CB -0.880 40.063 40.800 0.239 0.000 0.961 82 D HN 0.531 nan 8.370 nan 0.000 0.460 83 Y N 0.483 120.547 120.300 -0.393 0.000 2.097 83 Y HA -0.330 4.219 4.550 -0.000 0.000 0.282 83 Y C 2.124 177.671 175.900 -0.589 0.000 1.152 83 Y CA 1.628 59.191 58.100 -0.894 0.000 1.136 83 Y CB -0.695 37.253 38.460 -0.853 0.000 0.975 83 Y HN -0.057 nan 8.280 nan 0.000 0.498 84 Y N 0.756 120.840 120.300 -0.359 0.000 2.224 84 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 84 Y C 2.694 178.310 175.900 -0.473 0.000 1.146 84 Y CA 2.072 59.930 58.100 -0.403 0.000 1.182 84 Y CB -0.509 37.819 38.460 -0.219 0.000 0.983 84 Y HN 0.159 nan 8.280 nan 0.000 0.524 85 K N 0.039 120.231 120.400 -0.347 0.000 2.001 85 K HA -0.165 4.155 4.320 -0.000 0.000 0.208 85 K C 1.735 178.167 176.600 -0.279 0.000 1.048 85 K CA 1.640 57.728 56.287 -0.331 0.000 0.932 85 K CB -0.105 32.173 32.500 -0.370 0.000 0.715 85 K HN 0.196 nan 8.250 nan 0.000 0.437 86 N N 0.340 118.869 118.700 -0.285 0.000 2.142 86 N HA -0.115 4.625 4.740 -0.000 0.000 0.186 86 N C 1.811 177.113 175.510 -0.348 0.000 1.023 86 N CA 1.257 54.168 53.050 -0.232 0.000 0.852 86 N CB -0.165 38.264 38.487 -0.097 0.000 0.998 86 N HN 0.049 nan 8.380 nan 0.000 0.424 87 V N 0.262 119.795 119.914 -0.635 0.000 2.500 87 V HA -0.043 4.076 4.120 -0.000 0.000 0.243 87 V C 1.268 176.801 176.094 -0.935 0.000 1.039 87 V CA 1.144 62.941 62.300 -0.839 0.000 1.053 87 V CB -0.299 30.734 31.823 -1.317 0.000 0.695 87 V HN 0.370 nan 8.190 nan 0.000 0.463 88 H N -0.878 117.815 119.070 -0.629 0.000 2.755 88 H HA 0.284 4.840 4.556 -0.000 0.000 0.273 88 H C 0.762 175.834 175.328 -0.427 0.000 1.055 88 H CA 0.057 55.714 56.048 -0.651 0.000 1.191 88 H CB 0.150 29.218 29.762 -1.157 0.000 1.536 88 H HN 0.398 nan 8.280 nan 0.000 0.529 89 N N 0.919 119.473 118.700 -0.243 0.000 2.741 89 N HA -0.195 4.545 4.740 -0.000 0.000 0.250 89 N C -0.018 175.423 175.510 -0.114 0.000 1.115 89 N CA 0.380 53.339 53.050 -0.152 0.000 0.724 89 N CB -0.635 37.793 38.487 -0.099 0.000 1.090 89 N HN 0.344 nan 8.380 nan 0.000 0.558 90 R N 0.829 121.249 120.500 -0.132 0.000 2.338 90 R HA 0.420 4.760 4.340 -0.000 0.000 0.317 90 R C -0.598 175.584 176.300 -0.197 0.000 0.968 90 R CA -0.605 55.437 56.100 -0.097 0.000 0.849 90 R CB 0.623 30.914 30.300 -0.016 0.000 1.128 90 R HN 0.141 nan 8.270 nan 0.000 0.448 91 L N 4.399 125.516 121.223 -0.178 0.000 2.282 91 L HA 0.200 4.540 4.340 -0.000 0.000 0.287 91 L C 0.484 177.228 176.870 -0.210 0.000 1.075 91 L CA 0.073 54.794 54.840 -0.199 0.000 0.839 91 L CB 0.766 42.774 42.059 -0.086 0.000 1.219 91 L HN 0.957 nan 8.230 nan 0.000 0.434 92 S N 1.906 117.437 115.700 -0.282 0.000 3.654 92 S HA -0.292 4.178 4.470 -0.000 0.000 0.640 92 S C 0.874 175.288 174.600 -0.309 0.000 2.223 92 S CA 1.041 59.142 58.200 -0.164 0.000 2.391 92 S CB -0.387 62.736 63.200 -0.129 0.000 0.328 92 S HN 0.719 nan 8.310 nan 0.000 1.790 93 Y N 0.950 121.087 120.300 -0.272 0.000 2.352 93 Y HA 0.138 4.688 4.550 -0.000 0.000 0.292 93 Y C 1.885 177.503 175.900 -0.470 0.000 1.136 93 Y CA 1.396 59.245 58.100 -0.418 0.000 1.227 93 Y CB -0.568 37.629 38.460 -0.439 0.000 0.991 93 Y HN 0.636 nan 8.280 nan 0.000 0.545 94 D N -0.522 119.384 120.400 -0.824 0.000 2.339 94 D HA 0.130 4.770 4.640 -0.000 0.000 0.217 94 D C 1.835 177.939 176.300 -0.326 0.000 1.050 94 D CA 0.622 54.186 54.000 -0.727 0.000 0.856 94 D CB -0.056 40.141 40.800 -1.004 0.000 0.922 94 D HN 0.534 nan 8.370 nan 0.000 0.518 95 G N 1.145 109.773 108.800 -0.286 0.000 2.179 95 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.260 95 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.260 95 G C 0.469 175.287 174.900 -0.137 0.000 0.977 95 G CA 0.305 45.307 45.100 -0.163 0.000 0.641 95 G HN 0.551 nan 8.290 nan 0.000 0.533 96 N N 0.360 118.954 118.700 -0.177 0.000 2.451 96 N HA 0.121 4.861 4.740 -0.000 0.000 0.271 96 N C 0.602 176.045 175.510 -0.113 0.000 1.410 96 N CA 0.113 53.094 53.050 -0.115 0.000 0.884 96 N CB -0.133 38.302 38.487 -0.088 0.000 1.332 96 N HN 0.142 nan 8.380 nan 0.000 0.498 97 N N 0.562 119.190 118.700 -0.120 0.000 2.754 97 N HA -0.163 4.577 4.740 -0.000 0.000 0.248 97 N C -0.355 175.095 175.510 -0.101 0.000 1.093 97 N CA 0.814 53.837 53.050 -0.045 0.000 0.699 97 N CB -1.499 37.003 38.487 0.026 0.000 1.016 97 N HN 0.490 nan 8.380 nan 0.000 0.552 98 A N -0.097 122.548 122.820 -0.292 0.000 2.531 98 A HA 0.543 4.863 4.320 -0.000 0.000 0.236 98 A C 1.072 178.603 177.584 -0.088 0.000 1.062 98 A CA 0.428 52.291 52.037 -0.289 0.000 0.760 98 A CB 0.315 18.903 19.000 -0.688 0.000 0.995 98 A HN 0.615 nan 8.150 nan 0.000 0.501 99 A N 1.955 124.834 122.820 0.099 0.000 2.498 99 A HA 0.455 4.775 4.320 -0.000 0.000 0.239 99 A C 0.077 177.901 177.584 0.400 0.000 1.068 99 A CA 0.131 52.337 52.037 0.282 0.000 0.766 99 A CB -0.259 18.930 19.000 0.314 0.000 1.003 99 A HN 0.725 nan 8.150 nan 0.000 0.497 100 I N 2.690 123.520 120.570 0.433 0.000 2.339 100 I HA 0.336 4.506 4.170 -0.000 0.000 0.290 100 I C 0.349 176.753 176.117 0.477 0.000 0.994 100 I CA -0.062 61.520 61.300 0.470 0.000 1.191 100 I CB 1.169 39.383 38.000 0.356 0.000 1.343 100 I HN 0.675 nan 8.210 nan 0.000 0.458 101 R N 4.331 125.097 120.500 0.442 0.000 2.562 101 R HA 0.732 5.071 4.340 -0.000 0.000 0.298 101 R C -1.051 175.461 176.300 0.353 0.000 0.961 101 R CA -0.698 55.675 56.100 0.454 0.000 0.881 101 R CB 2.296 32.801 30.300 0.343 0.000 1.159 101 R HN 0.509 nan 8.270 nan 0.000 0.450 102 S N 0.489 116.442 115.700 0.420 0.000 2.541 102 S HA 0.477 4.946 4.470 -0.000 0.000 0.280 102 S C -1.013 173.813 174.600 0.377 0.000 1.112 102 S CA -0.786 57.621 58.200 0.344 0.000 0.925 102 S CB 2.240 65.687 63.200 0.412 0.000 1.067 102 S HN 0.469 nan 8.310 nan 0.000 0.479 103 S N 1.632 117.475 115.700 0.239 0.000 2.502 103 S HA 0.745 5.215 4.470 -0.000 0.000 0.304 103 S C -0.119 174.632 174.600 0.253 0.000 1.097 103 S CA -0.756 57.595 58.200 0.252 0.000 1.045 103 S CB 1.440 64.708 63.200 0.113 0.000 1.019 103 S HN 0.702 nan 8.310 nan 0.000 0.481 104 V N 0.256 120.322 119.914 0.254 0.000 3.103 104 V HA 0.674 4.794 4.120 -0.000 0.000 0.318 104 V C 0.038 176.236 176.094 0.172 0.000 1.114 104 V CA -0.757 61.623 62.300 0.133 0.000 1.020 104 V CB 0.792 32.540 31.823 -0.125 0.000 1.085 104 V HN 0.991 nan 8.190 nan 0.000 0.446 105 H N -1.350 117.849 119.070 0.216 0.000 2.839 105 H HA -0.211 4.345 4.556 0.000 0.000 0.298 105 H C -0.478 175.017 175.328 0.279 0.000 1.224 105 H CA 1.179 57.353 56.048 0.209 0.000 1.144 105 H CB -1.754 27.989 29.762 -0.031 0.000 1.372 105 H HN 0.946 nan 8.280 nan 0.000 0.408 106 Y N 1.257 121.701 120.300 0.240 0.000 2.436 106 Y HA 0.320 4.871 4.550 0.000 0.000 0.336 106 Y C 1.136 177.139 175.900 0.170 0.000 1.049 106 Y CA 1.219 59.406 58.100 0.146 0.000 1.294 106 Y CB 0.569 39.046 38.460 0.028 0.000 1.179 106 Y HN 0.507 nan 8.280 nan 0.000 0.520 107 S N 3.597 119.083 115.700 -0.356 0.000 3.443 107 S HA -0.268 4.202 4.470 -0.000 0.000 0.635 107 S C -0.916 173.746 174.600 0.104 0.000 2.555 107 S CA 0.823 58.873 58.200 -0.250 0.000 2.778 107 S CB -0.610 62.301 63.200 -0.482 0.000 0.331 107 S HN 0.883 nan 8.310 nan 0.000 1.765 108 Q N 0.226 120.074 119.800 0.079 0.000 2.330 108 Q HA 0.513 4.853 4.340 -0.000 0.000 0.269 108 Q C 0.599 176.678 176.000 0.131 0.000 1.022 108 Q CA -0.036 55.807 55.803 0.067 0.000 0.796 108 Q CB 1.550 30.268 28.738 -0.033 0.000 1.271 108 Q HN 1.717 nan 8.270 nan 0.000 0.450 109 G N 2.032 110.920 108.800 0.147 0.000 2.305 109 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.287 109 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.287 109 G C -0.594 174.446 174.900 0.233 0.000 1.036 109 G CA 0.317 45.514 45.100 0.161 0.000 0.887 109 G HN 0.619 nan 8.290 nan 0.000 0.505 110 Y N 1.154 121.553 120.300 0.165 0.000 2.436 110 Y HA 0.397 4.947 4.550 -0.000 0.000 0.343 110 Y C 0.606 176.621 175.900 0.192 0.000 1.008 110 Y CA -1.277 56.942 58.100 0.198 0.000 1.241 110 Y CB 0.495 39.127 38.460 0.287 0.000 1.153 110 Y HN 0.152 nan 8.280 nan 0.000 0.521 111 N N 6.243 124.780 118.700 -0.271 0.000 3.250 111 N HA 0.080 4.820 4.740 -0.000 0.000 0.307 111 N C -0.866 174.381 175.510 -0.439 0.000 1.355 111 N CA 0.138 53.112 53.050 -0.127 0.000 1.192 111 N CB -0.506 38.099 38.487 0.197 0.000 1.478 111 N HN 0.627 nan 8.380 nan 0.000 0.543 112 N N -0.247 118.075 118.700 -0.630 0.000 3.355 112 N HA 0.542 5.282 4.740 -0.000 0.000 0.238 112 N C -1.884 173.596 175.510 -0.051 0.000 1.466 112 N CA -0.401 52.392 53.050 -0.429 0.000 0.882 112 N CB 1.554 39.806 38.487 -0.392 0.000 1.406 112 N HN 0.119 nan 8.380 nan 0.000 0.500 113 A N 0.330 123.174 122.820 0.039 0.000 2.572 113 A HA 0.855 5.175 4.320 -0.000 0.000 0.295 113 A C -1.717 175.940 177.584 0.121 0.000 1.072 113 A CA -0.513 51.504 52.037 -0.034 0.000 0.691 113 A CB 0.888 19.808 19.000 -0.135 0.000 1.291 113 A HN 0.662 nan 8.150 nan 0.000 0.404 114 F N -1.800 118.043 119.950 -0.179 0.000 2.741 114 F HA 0.701 5.228 4.527 -0.001 0.000 0.311 114 F C -1.286 174.471 175.800 -0.073 0.000 1.149 114 F CA -1.361 56.596 58.000 -0.073 0.000 0.930 114 F CB 1.010 39.958 39.000 -0.088 0.000 1.312 114 F HN 0.810 nan 8.300 nan 0.000 0.450 115 W N 4.669 125.988 121.300 0.031 0.000 2.391 115 W HA 0.338 4.998 4.660 0.000 0.000 0.311 115 W C -0.653 175.884 176.519 0.031 0.000 1.087 115 W CA -0.627 56.686 57.345 -0.053 0.000 1.209 115 W CB 1.813 31.267 29.460 -0.010 0.000 1.273 115 W HN 0.841 nan 8.180 nan 0.000 0.482 116 N N 3.933 122.223 118.700 -0.683 0.000 2.235 116 N HA 0.146 4.886 4.740 -0.000 0.000 0.209 116 N C 1.048 176.162 175.510 -0.661 0.000 1.122 116 N CA 0.432 53.221 53.050 -0.436 0.000 0.845 116 N CB 0.345 38.731 38.487 -0.168 0.000 1.004 116 N HN 0.793 nan 8.380 nan 0.000 0.499 117 G N -1.008 107.032 108.800 -1.267 0.000 2.213 117 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.236 117 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.236 117 G C 0.764 175.337 174.900 -0.546 0.000 0.991 117 G CA 0.428 45.197 45.100 -0.551 0.000 0.629 117 G HN 0.454 nan 8.290 nan 0.000 0.517 118 S N -0.226 114.892 115.700 -0.970 0.000 2.769 118 S HA 0.418 4.888 4.470 -0.000 0.000 0.258 118 S C 0.332 174.505 174.600 -0.711 0.000 1.080 118 S CA 0.894 58.760 58.200 -0.557 0.000 0.943 118 S CB 0.943 63.960 63.200 -0.305 0.000 0.893 118 S HN 1.116 nan 8.310 nan 0.000 0.490 119 E N 0.149 119.715 120.200 -1.058 0.000 2.447 119 E HA 0.559 4.909 4.350 -0.000 0.000 0.279 119 E C -1.561 174.769 176.600 -0.450 0.000 1.053 119 E CA -0.984 55.106 56.400 -0.516 0.000 0.840 119 E CB 0.730 30.279 29.700 -0.252 0.000 1.409 119 E HN -0.016 nan 8.360 nan 0.000 0.461 120 M N 1.154 120.710 119.600 -0.074 0.000 2.367 120 M HA 0.534 5.014 4.480 -0.000 0.000 0.339 120 M C -1.030 174.984 176.300 -0.476 0.000 1.177 120 M CA -1.013 54.177 55.300 -0.183 0.000 1.068 120 M CB 1.930 34.553 32.600 0.039 0.000 1.602 120 M HN 0.356 nan 8.290 nan 0.000 0.457 121 V N 2.594 121.941 119.914 -0.946 0.000 2.638 121 V HA 0.483 4.603 4.120 -0.000 0.000 0.306 121 V C -1.584 173.909 176.094 -1.003 0.000 1.052 121 V CA -0.776 60.925 62.300 -0.999 0.000 0.885 121 V CB 1.934 32.748 31.823 -1.683 0.000 0.999 121 V HN 0.664 nan 8.190 nan 0.000 0.424 122 Y N 1.771 121.942 120.300 -0.214 0.000 2.361 122 Y HA 0.726 5.276 4.550 -0.000 0.000 0.337 122 Y C 0.764 176.751 175.900 0.146 0.000 0.965 122 Y CA -0.480 57.597 58.100 -0.039 0.000 1.091 122 Y CB 2.230 40.670 38.460 -0.033 0.000 1.182 122 Y HN 0.766 nan 8.280 nan 0.000 0.450 123 G N 0.949 110.004 108.800 0.425 0.000 2.528 123 G HA2 0.162 4.122 3.960 -0.000 0.000 0.289 123 G HA3 0.162 4.122 3.960 -0.000 0.000 0.289 123 G C 0.037 175.134 174.900 0.328 0.000 1.192 123 G CA -0.490 44.936 45.100 0.543 0.000 0.921 123 G HN 0.670 nan 8.290 nan 0.000 0.512 124 D N -0.368 120.232 120.400 0.334 0.000 2.350 124 D HA 0.226 4.866 4.640 -0.000 0.000 0.213 124 D C 1.582 178.016 176.300 0.222 0.000 1.031 124 D CA 1.229 55.388 54.000 0.265 0.000 0.861 124 D CB 0.346 41.356 40.800 0.349 0.000 0.926 124 D HN 0.894 nan 8.370 nan 0.000 0.520 125 G N 2.244 111.177 108.800 0.222 0.000 2.814 125 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.677 125 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.677 125 G C 0.105 175.118 174.900 0.188 0.000 1.429 125 G CA 0.022 45.256 45.100 0.224 0.000 0.868 125 G HN 0.186 nan 8.290 nan 0.000 0.553 126 D N -0.563 119.934 120.400 0.162 0.000 2.340 126 D HA 0.394 5.034 4.640 -0.000 0.000 0.217 126 D C 1.847 178.193 176.300 0.077 0.000 1.081 126 D CA 1.037 55.100 54.000 0.105 0.000 0.842 126 D CB -0.167 40.681 40.800 0.079 0.000 0.934 126 D HN 2.199 nan 8.370 nan 0.000 0.511 127 G N -0.072 108.783 108.800 0.091 0.000 2.205 127 G HA2 -0.378 3.582 3.960 -0.000 0.000 0.261 127 G HA3 -0.378 3.582 3.960 -0.000 0.000 0.261 127 G C 1.011 175.919 174.900 0.013 0.000 0.980 127 G CA 0.627 45.763 45.100 0.060 0.000 0.632 127 G HN 0.443 nan 8.290 nan 0.000 0.533 128 Q N -1.380 118.413 119.800 -0.011 0.000 2.622 128 Q HA 0.088 4.428 4.340 -0.000 0.000 0.208 128 Q C 2.610 178.505 176.000 -0.176 0.000 0.911 128 Q CA 1.079 56.837 55.803 -0.076 0.000 0.893 128 Q CB 0.073 28.774 28.738 -0.062 0.000 1.124 128 Q HN 0.454 nan 8.270 nan 0.000 0.634 129 T N 0.341 114.788 114.554 -0.179 0.000 2.896 129 T HA 0.053 4.402 4.350 -0.000 0.000 0.263 129 T C 0.030 174.397 174.700 -0.556 0.000 1.050 129 T CA 1.078 62.938 62.100 -0.400 0.000 1.140 129 T CB 0.059 68.784 68.868 -0.238 0.000 0.877 129 T HN -0.060 nan 8.240 nan 0.000 0.457 130 F N -0.131 119.795 119.950 -0.041 0.000 2.631 130 F HA 0.556 5.083 4.527 -0.000 0.000 0.308 130 F C -0.375 175.442 175.800 0.030 0.000 1.097 130 F CA -2.106 55.905 58.000 0.019 0.000 0.952 130 F CB 1.479 40.517 39.000 0.063 0.000 1.307 130 F HN -0.054 nan 8.300 nan 0.000 0.450 131 I N -0.702 120.041 120.570 0.288 0.000 3.062 131 I HA 0.673 4.843 4.170 -0.000 0.000 0.316 131 I C -2.626 173.600 176.117 0.181 0.000 1.041 131 I CA -2.952 58.459 61.300 0.185 0.000 1.069 131 I CB 1.204 39.281 38.000 0.129 0.000 1.300 131 I HN 0.245 nan 8.210 nan 0.000 0.518 132 P HA -0.033 nan 4.420 nan 0.000 0.255 132 P C 0.354 177.692 177.300 0.063 0.000 1.161 132 P CA 0.373 63.528 63.100 0.092 0.000 0.768 132 P CB 0.205 31.931 31.700 0.044 0.000 0.746 133 L N 3.405 124.665 121.223 0.060 0.000 2.261 133 L HA -0.210 4.130 4.340 -0.000 0.000 0.216 133 L C 2.144 179.036 176.870 0.038 0.000 1.114 133 L CA 2.073 56.937 54.840 0.040 0.000 0.777 133 L CB -1.049 41.000 42.059 -0.016 0.000 0.910 133 L HN 0.372 nan 8.230 nan 0.000 0.440 134 S N -1.377 114.245 115.700 -0.130 0.000 2.555 134 S HA 0.002 4.472 4.470 -0.000 0.000 0.230 134 S C 1.960 176.539 174.600 -0.035 0.000 0.978 134 S CA 0.448 58.426 58.200 -0.370 0.000 0.934 134 S CB -0.631 62.114 63.200 -0.758 0.000 0.766 134 S HN 0.399 nan 8.310 nan 0.000 0.533 135 G N 1.013 109.828 108.800 0.024 0.000 2.679 135 G HA2 0.368 4.328 3.960 -0.000 0.000 0.212 135 G HA3 0.368 4.328 3.960 -0.000 0.000 0.212 135 G C 0.499 175.483 174.900 0.139 0.000 1.137 135 G CA 0.147 45.318 45.100 0.119 0.000 0.787 135 G HN 0.682 nan 8.290 nan 0.000 0.534 136 G N -0.252 108.574 108.800 0.044 0.000 2.370 136 G HA2 0.441 4.401 3.960 -0.000 0.000 0.317 136 G HA3 0.441 4.401 3.960 -0.000 0.000 0.317 136 G C 0.588 175.345 174.900 -0.238 0.000 1.162 136 G CA -0.697 44.360 45.100 -0.071 0.000 0.922 136 G HN 0.116 nan 8.290 nan 0.000 0.454 137 I N 1.714 121.960 120.570 -0.539 0.000 2.394 137 I HA -0.103 4.066 4.170 -0.000 0.000 0.251 137 I C 2.134 178.098 176.117 -0.256 0.000 1.136 137 I CA 1.516 62.408 61.300 -0.679 0.000 1.425 137 I CB 0.198 37.669 38.000 -0.882 0.000 1.079 137 I HN 0.590 nan 8.210 nan 0.000 0.425 138 D N 0.274 120.570 120.400 -0.173 0.000 2.219 138 D HA -0.149 4.491 4.640 -0.000 0.000 0.205 138 D C 1.991 178.310 176.300 0.031 0.000 0.970 138 D CA 1.061 55.020 54.000 -0.069 0.000 0.851 138 D CB -0.778 39.980 40.800 -0.071 0.000 0.943 138 D HN 0.291 nan 8.370 nan 0.000 0.488 139 V N 0.616 120.543 119.914 0.022 0.000 2.283 139 V HA -0.198 3.922 4.120 -0.000 0.000 0.243 139 V C 2.815 179.040 176.094 0.219 0.000 1.039 139 V CA 1.260 63.614 62.300 0.090 0.000 1.016 139 V CB -0.497 31.377 31.823 0.086 0.000 0.650 139 V HN 0.127 nan 8.190 nan 0.000 0.449 140 V N 0.625 120.663 119.914 0.207 0.000 2.287 140 V HA -0.298 3.822 4.120 -0.000 0.000 0.248 140 V C 2.749 178.990 176.094 0.245 0.000 1.053 140 V CA 2.263 64.743 62.300 0.299 0.000 1.027 140 V CB -1.263 30.695 31.823 0.225 0.000 0.646 140 V HN 0.560 nan 8.190 nan 0.000 0.447 141 A N -0.708 122.203 122.820 0.151 0.000 1.933 141 A HA -0.291 4.029 4.320 -0.000 0.000 0.218 141 A C 2.090 179.772 177.584 0.163 0.000 1.175 141 A CA 2.190 54.308 52.037 0.135 0.000 0.628 141 A CB -0.881 18.138 19.000 0.032 0.000 0.814 141 A HN 0.807 nan 8.150 nan 0.000 0.444 142 H N -0.328 118.783 119.070 0.069 0.000 2.321 142 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 142 H C 1.976 177.324 175.328 0.034 0.000 1.087 142 H CA 1.864 57.937 56.048 0.041 0.000 1.319 142 H CB 0.108 29.917 29.762 0.079 0.000 1.379 142 H HN 0.382 nan 8.280 nan 0.000 0.501 143 E N 0.454 120.885 120.200 0.386 0.000 2.051 143 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 143 E C 2.358 179.035 176.600 0.129 0.000 0.991 143 E CA 0.703 57.319 56.400 0.360 0.000 0.799 143 E CB -0.588 29.275 29.700 0.271 0.000 0.748 143 E HN 0.408 nan 8.360 nan 0.000 0.449 144 L N 1.275 122.543 121.223 0.076 0.000 2.131 144 L HA -0.089 4.251 4.340 -0.000 0.000 0.210 144 L C 2.062 178.782 176.870 -0.249 0.000 1.092 144 L CA 1.647 56.430 54.840 -0.095 0.000 0.759 144 L CB -0.772 41.329 42.059 0.070 0.000 0.903 144 L HN 0.049 nan 8.230 nan 0.000 0.435 145 T N -1.761 112.711 114.554 -0.137 0.000 2.915 145 T HA -0.150 4.199 4.350 -0.000 0.000 0.269 145 T C 1.686 176.194 174.700 -0.320 0.000 1.071 145 T CA 1.060 63.047 62.100 -0.187 0.000 1.132 145 T CB -0.365 68.478 68.868 -0.043 0.000 0.878 145 T HN 0.409 nan 8.240 nan 0.000 0.479 146 H N 0.867 119.749 119.070 -0.314 0.000 2.423 146 H HA 0.175 4.730 4.556 -0.000 0.000 0.297 146 H C 2.511 177.423 175.328 -0.693 0.000 1.075 146 H CA 1.141 56.978 56.048 -0.352 0.000 1.342 146 H CB -0.376 29.274 29.762 -0.188 0.000 1.395 146 H HN 0.408 nan 8.280 nan 0.000 0.530 147 A N 0.409 122.564 122.820 -1.108 0.000 1.898 147 A HA -0.089 4.231 4.320 -0.000 0.000 0.216 147 A C 2.819 180.162 177.584 -0.402 0.000 1.181 147 A CA 1.376 52.588 52.037 -1.376 0.000 0.620 147 A CB -0.780 16.974 19.000 -2.076 0.000 0.819 147 A HN 0.201 nan 8.150 nan 0.000 0.442 148 V N -0.136 119.561 119.914 -0.362 0.000 2.287 148 V HA -0.252 3.867 4.120 -0.000 0.000 0.248 148 V C 2.753 178.784 176.094 -0.106 0.000 1.053 148 V CA 2.553 64.713 62.300 -0.233 0.000 1.027 148 V CB -1.338 30.219 31.823 -0.443 0.000 0.646 148 V HN 0.599 nan 8.190 nan 0.000 0.447 149 T N -0.584 113.899 114.554 -0.117 0.000 2.720 149 T HA -0.220 4.130 4.350 -0.000 0.000 0.268 149 T C 1.667 176.380 174.700 0.021 0.000 1.037 149 T CA 1.737 63.820 62.100 -0.029 0.000 1.144 149 T CB -0.427 68.459 68.868 0.029 0.000 0.864 149 T HN 0.450 nan 8.240 nan 0.000 0.444 150 D N 0.146 120.567 120.400 0.035 0.000 2.123 150 D HA -0.067 4.573 4.640 -0.000 0.000 0.196 150 D C 1.413 177.691 176.300 -0.036 0.000 0.992 150 D CA 1.135 55.162 54.000 0.046 0.000 0.833 150 D CB -0.243 40.640 40.800 0.139 0.000 0.954 150 D HN 0.488 nan 8.370 nan 0.000 0.455 151 Y N -0.248 120.058 120.300 0.011 0.000 2.490 151 Y HA 0.063 4.613 4.550 -0.000 0.000 0.281 151 Y C 1.980 177.862 175.900 -0.031 0.000 1.174 151 Y CA 0.677 58.787 58.100 0.018 0.000 1.295 151 Y CB 0.122 38.611 38.460 0.049 0.000 1.062 151 Y HN 0.045 nan 8.280 nan 0.000 0.522 152 T N -4.660 109.924 114.554 0.050 0.000 3.066 152 T HA 0.353 4.703 4.350 -0.000 0.000 0.176 152 T C 2.163 176.843 174.700 -0.032 0.000 0.826 152 T CA 0.376 62.461 62.100 -0.025 0.000 1.280 152 T CB -0.756 68.052 68.868 -0.100 0.000 2.214 152 T HN -0.092 nan 8.240 nan 0.000 0.399 153 A N 1.190 123.989 122.820 -0.034 0.000 1.908 153 A HA 0.355 4.675 4.320 -0.000 0.000 0.218 153 A C 2.225 179.816 177.584 0.012 0.000 1.181 153 A CA 2.034 54.066 52.037 -0.009 0.000 0.627 153 A CB -1.795 17.212 19.000 0.011 0.000 0.818 153 A HN 2.089 nan 8.150 nan 0.000 0.445 154 G N -1.376 107.437 108.800 0.021 0.000 2.221 154 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.265 154 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.265 154 G C 0.024 174.960 174.900 0.061 0.000 1.041 154 G CA 0.226 45.343 45.100 0.029 0.000 0.807 154 G HN 0.576 nan 8.290 nan 0.000 0.502 155 L N 0.199 121.475 121.223 0.088 0.000 2.660 155 L HA 0.105 4.445 4.340 -0.000 0.000 0.272 155 L C 1.595 178.552 176.870 0.144 0.000 1.194 155 L CA -0.016 54.894 54.840 0.116 0.000 0.945 155 L CB 0.227 42.372 42.059 0.145 0.000 1.212 155 L HN 0.205 nan 8.230 nan 0.000 0.490 156 I N 3.641 124.281 120.570 0.117 0.000 2.752 156 I HA -0.189 3.981 4.170 -0.000 0.000 0.289 156 I C 0.331 176.554 176.117 0.178 0.000 1.197 156 I CA 0.250 61.626 61.300 0.126 0.000 1.432 156 I CB 0.074 38.123 38.000 0.082 0.000 1.359 156 I HN 0.470 nan 8.210 nan 0.000 0.571 157 Y N 7.518 127.846 120.300 0.046 0.000 2.889 157 Y HA 0.100 4.650 4.550 -0.000 0.000 0.367 157 Y C 0.339 176.267 175.900 0.046 0.000 1.197 157 Y CA -0.053 58.075 58.100 0.045 0.000 1.993 157 Y CB -0.463 38.013 38.460 0.027 0.000 2.112 157 Y HN 0.526 nan 8.280 nan 0.000 0.413 158 Q N 0.676 120.452 119.800 -0.040 0.000 2.545 158 Q HA 0.337 4.677 4.340 -0.000 0.000 0.273 158 Q C -0.535 175.440 176.000 -0.041 0.000 0.975 158 Q CA -1.083 54.687 55.803 -0.054 0.000 0.876 158 Q CB 1.132 29.881 28.738 0.017 0.000 1.472 158 Q HN 0.297 nan 8.270 nan 0.000 0.389 159 N N 1.001 119.676 118.700 -0.041 0.000 1.175 159 N HA -0.292 4.448 4.740 -0.000 0.000 0.114 159 N C 0.606 176.094 175.510 -0.038 0.000 0.804 159 N CA 1.661 54.687 53.050 -0.041 0.000 0.858 159 N CB -0.858 37.602 38.487 -0.044 0.000 1.032 159 N HN 0.889 nan 8.380 nan 0.000 0.617 160 E N 0.465 120.621 120.200 -0.074 0.000 2.072 160 E HA -0.113 4.237 4.350 -0.000 0.000 0.191 160 E C 1.917 178.625 176.600 0.181 0.000 0.985 160 E CA 1.752 58.116 56.400 -0.061 0.000 0.801 160 E CB -0.174 29.361 29.700 -0.275 0.000 0.750 160 E HN 0.622 nan 8.360 nan 0.000 0.452 161 S N 0.249 116.018 115.700 0.116 0.000 2.402 161 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 161 S C 2.155 176.835 174.600 0.133 0.000 1.021 161 S CA 0.934 59.221 58.200 0.144 0.000 0.974 161 S CB -0.515 62.745 63.200 0.101 0.000 0.800 161 S HN 0.310 nan 8.310 nan 0.000 0.484 162 G N 1.500 110.331 108.800 0.051 0.000 2.402 162 G HA2 0.139 4.099 3.960 -0.000 0.000 0.216 162 G HA3 0.139 4.099 3.960 -0.000 0.000 0.216 162 G C 1.645 176.509 174.900 -0.060 0.000 1.162 162 G CA 0.625 45.670 45.100 -0.090 0.000 0.777 162 G HN 0.738 nan 8.290 nan 0.000 0.539 163 A N 0.638 123.503 122.820 0.076 0.000 1.969 163 A HA 0.101 4.420 4.320 -0.000 0.000 0.218 163 A C 2.366 180.082 177.584 0.219 0.000 1.169 163 A CA 1.074 53.218 52.037 0.180 0.000 0.635 163 A CB -0.296 18.943 19.000 0.398 0.000 0.810 163 A HN 0.383 nan 8.150 nan 0.000 0.445 164 I N -0.132 120.604 120.570 0.277 0.000 2.252 164 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 164 I C 2.507 178.734 176.117 0.184 0.000 1.102 164 I CA 1.296 62.721 61.300 0.210 0.000 1.385 164 I CB -0.433 37.706 38.000 0.232 0.000 1.064 164 I HN 0.391 nan 8.210 nan 0.000 0.414 165 N N 1.068 119.885 118.700 0.195 0.000 2.069 165 N HA -0.236 4.504 4.740 -0.000 0.000 0.191 165 N C 1.779 177.433 175.510 0.240 0.000 1.031 165 N CA 1.673 54.869 53.050 0.243 0.000 0.852 165 N CB -0.085 38.608 38.487 0.344 0.000 1.018 165 N HN 0.241 nan 8.380 nan 0.000 0.423 166 E N 0.612 120.950 120.200 0.231 0.000 2.051 166 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 166 E C 1.886 178.549 176.600 0.106 0.000 0.991 166 E CA 1.062 57.583 56.400 0.200 0.000 0.799 166 E CB -0.526 29.222 29.700 0.080 0.000 0.748 166 E HN 0.464 nan 8.360 nan 0.000 0.449 167 A N 1.470 124.353 122.820 0.105 0.000 1.902 167 A HA -0.172 4.148 4.320 -0.000 0.000 0.217 167 A C 2.192 179.807 177.584 0.051 0.000 1.181 167 A CA 1.137 53.219 52.037 0.075 0.000 0.623 167 A CB -0.477 18.558 19.000 0.059 0.000 0.818 167 A HN 0.156 nan 8.150 nan 0.000 0.443 168 I N 0.146 120.777 120.570 0.102 0.000 2.208 168 I HA -0.172 3.997 4.170 -0.000 0.000 0.245 168 I C 2.560 178.751 176.117 0.123 0.000 1.097 168 I CA 1.718 63.130 61.300 0.187 0.000 1.363 168 I CB -1.478 36.675 38.000 0.255 0.000 1.051 168 I HN 0.227 nan 8.210 nan 0.000 0.413 169 S N 0.492 116.105 115.700 -0.144 0.000 2.383 169 S HA -0.156 4.314 4.470 -0.000 0.000 0.227 169 S C 1.575 176.086 174.600 -0.150 0.000 1.026 169 S CA 1.181 59.129 58.200 -0.419 0.000 0.981 169 S CB -0.132 62.228 63.200 -1.401 0.000 0.818 169 S HN 0.425 nan 8.310 nan 0.000 0.472 170 D N 1.339 121.746 120.400 0.011 0.000 2.117 170 D HA 0.023 4.663 4.640 -0.000 0.000 0.198 170 D C 1.845 178.158 176.300 0.021 0.000 0.982 170 D CA 0.716 54.802 54.000 0.143 0.000 0.828 170 D CB -0.322 40.577 40.800 0.165 0.000 0.967 170 D HN 0.337 nan 8.370 nan 0.000 0.464 171 I N 0.000 120.532 120.570 -0.064 0.000 2.127 171 I HA -0.278 3.892 4.170 -0.000 0.000 0.241 171 I C 2.015 177.922 176.117 -0.351 0.000 1.075 171 I CA 1.017 62.173 61.300 -0.241 0.000 1.334 171 I CB -0.234 37.495 38.000 -0.451 0.000 1.040 171 I HN -0.093 nan 8.210 nan 0.000 0.405 172 F N 0.715 120.629 119.950 -0.059 0.000 2.325 172 F HA -0.014 4.513 4.527 -0.000 0.000 0.299 172 F C 2.458 178.151 175.800 -0.178 0.000 1.090 172 F CA 1.128 59.068 58.000 -0.100 0.000 1.392 172 F CB -1.081 37.934 39.000 0.025 0.000 1.053 172 F HN 0.003 nan 8.300 nan 0.000 0.521 173 G N -0.913 107.905 108.800 0.031 0.000 2.422 173 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.218 173 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.218 173 G C 1.767 176.608 174.900 -0.097 0.000 1.146 173 G CA 1.470 46.572 45.100 0.002 0.000 0.769 173 G HN 0.273 nan 8.290 nan 0.000 0.547 174 T N 1.195 115.675 114.554 -0.123 0.000 2.812 174 T HA 0.034 4.384 4.350 -0.000 0.000 0.264 174 T C 2.433 177.029 174.700 -0.174 0.000 1.042 174 T CA 0.624 62.615 62.100 -0.182 0.000 1.140 174 T CB -0.169 68.561 68.868 -0.229 0.000 0.870 174 T HN 0.133 nan 8.240 nan 0.000 0.445 175 L N 0.800 121.873 121.223 -0.249 0.000 2.083 175 L HA -0.074 4.266 4.340 -0.000 0.000 0.209 175 L C 2.573 179.255 176.870 -0.314 0.000 1.083 175 L CA 0.807 55.502 54.840 -0.242 0.000 0.752 175 L CB -0.597 41.308 42.059 -0.257 0.000 0.899 175 L HN 0.156 nan 8.230 nan 0.000 0.433 176 V N -0.218 119.402 119.914 -0.489 0.000 2.427 176 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 176 V C 2.447 178.466 176.094 -0.126 0.000 1.051 176 V CA 1.812 63.843 62.300 -0.449 0.000 1.048 176 V CB -0.364 31.214 31.823 -0.408 0.000 0.666 176 V HN 0.493 nan 8.190 nan 0.000 0.456 177 E N -0.286 119.815 120.200 -0.164 0.000 2.077 177 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 177 E C 2.068 178.542 176.600 -0.210 0.000 0.989 177 E CA 1.542 57.817 56.400 -0.208 0.000 0.800 177 E CB -0.156 29.367 29.700 -0.294 0.000 0.746 177 E HN 0.579 nan 8.360 nan 0.000 0.452 178 F N -0.491 119.349 119.950 -0.184 0.000 2.186 178 F HA -0.129 4.398 4.527 -0.000 0.000 0.299 178 F C 2.199 177.977 175.800 -0.036 0.000 1.090 178 F CA 1.321 59.238 58.000 -0.137 0.000 1.307 178 F CB -0.517 38.372 39.000 -0.185 0.000 1.019 178 F HN 0.165 nan 8.300 nan 0.000 0.489 179 Y N 0.621 120.959 120.300 0.063 0.000 2.128 179 Y HA -0.231 4.319 4.550 -0.000 0.000 0.284 179 Y C 2.272 178.195 175.900 0.040 0.000 1.154 179 Y CA 1.514 59.654 58.100 0.068 0.000 1.149 179 Y CB -0.633 37.887 38.460 0.101 0.000 0.976 179 Y HN -0.034 nan 8.280 nan 0.000 0.505 180 A N -0.028 122.805 122.820 0.022 0.000 2.167 180 A HA -0.055 4.265 4.320 -0.000 0.000 0.214 180 A C 1.132 178.672 177.584 -0.074 0.000 1.151 180 A CA 0.897 52.904 52.037 -0.051 0.000 0.735 180 A CB -0.703 18.333 19.000 0.060 0.000 0.802 180 A HN 0.684 nan 8.150 nan 0.000 0.467 181 N N -1.005 117.647 118.700 -0.080 0.000 2.740 181 N HA -0.146 4.594 4.740 -0.000 0.000 0.248 181 N C -0.521 174.927 175.510 -0.104 0.000 1.062 181 N CA 0.847 53.841 53.050 -0.093 0.000 0.704 181 N CB -1.459 36.992 38.487 -0.061 0.000 0.968 181 N HN 0.493 nan 8.380 nan 0.000 0.547 182 K N 1.503 121.824 120.400 -0.132 0.000 2.180 182 K HA 0.132 4.452 4.320 -0.000 0.000 0.250 182 K C -0.075 176.427 176.600 -0.164 0.000 1.135 182 K CA -0.445 55.776 56.287 -0.110 0.000 1.037 182 K CB -0.146 32.292 32.500 -0.103 0.000 1.624 182 K HN 0.302 nan 8.250 nan 0.000 0.382 183 N N 2.222 120.834 118.700 -0.145 0.000 2.686 183 N HA -0.147 4.593 4.740 -0.000 0.000 0.261 183 N C -2.479 172.868 175.510 -0.271 0.000 1.001 183 N CA 0.486 53.443 53.050 -0.155 0.000 0.764 183 N CB -0.795 37.630 38.487 -0.102 0.000 0.898 183 N HN 0.439 nan 8.380 nan 0.000 0.544 184 P HA 0.170 nan 4.420 nan 0.000 0.271 184 P C -0.168 176.663 177.300 -0.781 0.000 1.218 184 P CA 0.422 62.988 63.100 -0.890 0.000 0.780 184 P CB 0.847 31.612 31.700 -1.558 0.000 0.901 185 D N -0.084 119.867 120.400 -0.749 0.000 2.713 185 D HA 0.252 4.892 4.640 -0.000 0.000 0.306 185 D C -1.195 174.993 176.300 -0.187 0.000 1.299 185 D CA -0.614 53.243 54.000 -0.238 0.000 0.823 185 D CB -0.185 40.576 40.800 -0.064 0.000 1.353 185 D HN 0.237 nan 8.370 nan 0.000 0.447 186 W N 0.135 121.529 121.300 0.156 0.000 3.015 186 W HA 0.345 5.005 4.660 -0.000 0.000 0.429 186 W C -0.158 176.391 176.519 0.049 0.000 0.976 186 W CA -0.381 57.060 57.345 0.161 0.000 2.086 186 W CB 0.518 30.102 29.460 0.207 0.000 1.125 186 W HN 0.056 nan 8.180 nan 0.000 0.721 187 E N 0.759 121.041 120.200 0.136 0.000 2.222 187 E HA 0.383 4.733 4.350 -0.000 0.000 0.272 187 E C -0.204 176.412 176.600 0.027 0.000 0.982 187 E CA -0.756 55.699 56.400 0.091 0.000 0.842 187 E CB 2.252 31.998 29.700 0.077 0.000 1.144 187 E HN -0.173 nan 8.360 nan 0.000 0.397 188 I N 0.740 121.313 120.570 0.004 0.000 2.362 188 I HA 0.266 4.436 4.170 -0.000 0.000 0.289 188 I C 1.145 177.221 176.117 -0.069 0.000 0.994 188 I CA -0.209 61.078 61.300 -0.021 0.000 1.158 188 I CB 0.543 38.548 38.000 0.008 0.000 1.315 188 I HN 0.784 nan 8.210 nan 0.000 0.451 189 G N 5.416 114.199 108.800 -0.029 0.000 2.159 189 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.256 189 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.256 189 G C 1.020 175.961 174.900 0.068 0.000 0.977 189 G CA 0.525 45.642 45.100 0.028 0.000 0.652 189 G HN 0.736 nan 8.290 nan 0.000 0.531 190 E N 0.932 121.144 120.200 0.020 0.000 2.160 190 E HA -0.171 4.179 4.350 -0.000 0.000 0.195 190 E C 1.329 177.972 176.600 0.071 0.000 0.991 190 E CA 1.738 58.167 56.400 0.050 0.000 0.810 190 E CB -0.433 29.280 29.700 0.022 0.000 0.742 190 E HN 0.435 nan 8.360 nan 0.000 0.466 191 D N 0.805 121.236 120.400 0.051 0.000 2.269 191 D HA -0.068 4.572 4.640 -0.000 0.000 0.208 191 D C 1.903 178.261 176.300 0.096 0.000 0.963 191 D CA 1.680 55.710 54.000 0.050 0.000 0.864 191 D CB 0.397 41.205 40.800 0.012 0.000 0.936 191 D HN 0.371 nan 8.370 nan 0.000 0.505 192 V N -2.926 117.089 119.914 0.167 0.000 3.432 192 V HA 0.244 4.364 4.120 -0.000 0.000 0.298 192 V C 0.156 176.474 176.094 0.373 0.000 1.464 192 V CA -0.665 61.784 62.300 0.248 0.000 1.046 192 V CB -0.697 31.279 31.823 0.256 0.000 0.887 192 V HN -0.109 nan 8.190 nan 0.000 0.441 193 Y N 3.594 123.957 120.300 0.105 0.000 2.304 193 Y HA 0.467 5.017 4.550 -0.000 0.000 0.328 193 Y C 1.227 177.024 175.900 -0.173 0.000 1.123 193 Y CA 0.240 58.246 58.100 -0.157 0.000 1.218 193 Y CB 0.775 39.114 38.460 -0.202 0.000 1.207 193 Y HN 0.603 nan 8.280 nan 0.000 0.495 194 T N 5.440 119.511 114.554 -0.805 0.000 2.835 194 T HA -0.131 4.219 4.350 -0.000 0.000 0.469 194 T C -1.807 172.738 174.700 -0.258 0.000 0.780 194 T CA 0.086 61.821 62.100 -0.609 0.000 2.422 194 T CB -1.042 67.365 68.868 -0.769 0.000 1.640 194 T HN 0.694 nan 8.240 nan 0.000 0.525 195 P HA -0.075 nan 4.420 nan 0.000 0.220 195 P C 1.677 178.940 177.300 -0.063 0.000 1.144 195 P CA 1.576 64.637 63.100 -0.065 0.000 0.800 195 P CB -0.476 31.208 31.700 -0.027 0.000 0.772 196 G N -0.889 107.857 108.800 -0.091 0.000 2.777 196 G HA2 0.141 4.101 3.960 -0.000 0.000 0.211 196 G HA3 0.141 4.101 3.960 -0.000 0.000 0.211 196 G C 0.684 175.547 174.900 -0.063 0.000 1.149 196 G CA -0.030 45.029 45.100 -0.067 0.000 0.785 196 G HN 0.249 nan 8.290 nan 0.000 0.536 197 I N 1.106 121.627 120.570 -0.082 0.000 2.418 197 I HA 0.299 4.469 4.170 -0.000 0.000 0.287 197 I C -0.416 175.687 176.117 -0.024 0.000 1.008 197 I CA -0.524 60.744 61.300 -0.053 0.000 1.104 197 I CB 2.244 40.203 38.000 -0.069 0.000 1.264 197 I HN -0.177 nan 8.210 nan 0.000 0.438 198 S N 3.222 118.922 115.700 -0.001 0.000 2.646 198 S HA 0.574 5.044 4.470 -0.000 0.000 0.276 198 S C 1.038 175.661 174.600 0.039 0.000 1.222 198 S CA 0.369 58.578 58.200 0.016 0.000 1.014 198 S CB 1.519 64.727 63.200 0.013 0.000 0.991 198 S HN 1.093 nan 8.310 nan 0.000 0.533 199 G N 1.540 110.371 108.800 0.051 0.000 2.205 199 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.261 199 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.261 199 G C -0.119 174.857 174.900 0.126 0.000 0.980 199 G CA 0.493 45.637 45.100 0.073 0.000 0.632 199 G HN 0.803 nan 8.290 nan 0.000 0.533 200 D N 0.212 120.696 120.400 0.141 0.000 2.549 200 D HA 0.786 5.426 4.640 -0.000 0.000 0.270 200 D C 0.454 176.825 176.300 0.119 0.000 1.181 200 D CA 0.159 54.290 54.000 0.219 0.000 1.070 200 D CB 1.249 42.190 40.800 0.235 0.000 1.154 200 D HN 1.105 nan 8.370 nan 0.000 0.602 201 S N -1.886 113.725 115.700 -0.147 0.000 2.636 201 S HA 0.265 4.735 4.470 -0.000 0.000 0.268 201 S C 0.229 174.201 174.600 -1.045 0.000 1.159 201 S CA -0.752 57.238 58.200 -0.350 0.000 0.815 201 S CB 0.857 63.947 63.200 -0.183 0.000 1.130 201 S HN 0.354 nan 8.310 nan 0.000 0.471 202 L N 0.754 121.375 121.223 -1.003 0.000 2.072 202 L HA 0.439 4.779 4.340 -0.000 0.000 0.205 202 L C 0.850 177.331 176.870 -0.649 0.000 1.079 202 L CA 1.579 55.768 54.840 -1.085 0.000 0.752 202 L CB -0.505 41.160 42.059 -0.656 0.000 0.906 202 L HN 0.750 nan 8.230 nan 0.000 0.436 203 R N -1.910 118.368 120.500 -0.371 0.000 2.836 203 R HA 0.539 4.879 4.340 -0.000 0.000 0.269 203 R C -1.202 175.151 176.300 0.088 0.000 1.010 203 R CA -0.560 55.504 56.100 -0.059 0.000 0.930 203 R CB 1.850 32.164 30.300 0.023 0.000 1.218 203 R HN -0.002 nan 8.270 nan 0.000 0.473 204 S N 0.643 116.478 115.700 0.226 0.000 2.557 204 S HA 0.345 4.815 4.470 -0.000 0.000 0.291 204 S C 0.354 174.998 174.600 0.074 0.000 1.116 204 S CA -0.614 57.693 58.200 0.179 0.000 0.992 204 S CB 1.453 64.769 63.200 0.193 0.000 1.028 204 S HN 0.664 nan 8.310 nan 0.000 0.484 205 M N 2.705 122.344 119.600 0.064 0.000 2.394 205 M HA 0.021 4.501 4.480 -0.000 0.000 0.266 205 M C 2.265 178.403 176.300 -0.270 0.000 1.098 205 M CA 0.948 56.264 55.300 0.027 0.000 1.149 205 M CB -0.311 32.438 32.600 0.248 0.000 1.369 205 M HN 0.805 nan 8.290 nan 0.000 0.450 206 S N -0.461 114.936 115.700 -0.504 0.000 2.383 206 S HA -0.103 4.366 4.470 -0.000 0.000 0.227 206 S C 0.679 174.872 174.600 -0.678 0.000 1.026 206 S CA 1.192 58.641 58.200 -1.252 0.000 0.981 206 S CB -0.107 62.515 63.200 -0.964 0.000 0.818 206 S HN 0.413 nan 8.310 nan 0.000 0.472 207 D N 0.898 121.095 120.400 -0.337 0.000 2.472 207 D HA 0.420 5.060 4.640 -0.000 0.000 0.248 207 D C -2.516 173.713 176.300 -0.119 0.000 1.271 207 D CA -2.080 51.791 54.000 -0.215 0.000 0.888 207 D CB 1.399 42.082 40.800 -0.196 0.000 1.337 207 D HN -0.084 nan 8.370 nan 0.000 0.526 208 P HA -0.130 nan 4.420 nan 0.000 0.216 208 P C 1.271 178.588 177.300 0.028 0.000 1.150 208 P CA 1.467 64.584 63.100 0.028 0.000 0.843 208 P CB 0.298 32.029 31.700 0.053 0.000 0.787 209 A N -0.215 122.610 122.820 0.009 0.000 2.024 209 A HA -0.252 4.068 4.320 -0.000 0.000 0.220 209 A C 2.233 179.770 177.584 -0.078 0.000 1.164 209 A CA 1.692 53.733 52.037 0.007 0.000 0.643 209 A CB -1.226 17.793 19.000 0.030 0.000 0.806 209 A HN 0.135 nan 8.150 nan 0.000 0.451 210 K N -1.646 118.635 120.400 -0.199 0.000 2.113 210 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 210 K C 0.149 176.404 176.600 -0.574 0.000 1.047 210 K CA 1.646 57.669 56.287 -0.440 0.000 0.928 210 K CB -0.208 31.905 32.500 -0.644 0.000 0.716 210 K HN 0.604 nan 8.250 nan 0.000 0.446 211 Y N -0.618 119.683 120.300 0.001 0.000 2.720 211 Y HA 0.283 4.833 4.550 -0.000 0.000 0.277 211 Y C 0.905 176.809 175.900 0.008 0.000 1.144 211 Y CA -0.141 57.959 58.100 0.000 0.000 1.221 211 Y CB 0.905 39.351 38.460 -0.022 0.000 1.163 211 Y HN 0.240 nan 8.280 nan 0.000 0.537 212 G N -0.169 108.681 108.800 0.084 0.000 2.148 212 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.254 212 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.254 212 G C -0.254 174.694 174.900 0.081 0.000 0.981 212 G CA 0.164 45.308 45.100 0.074 0.000 0.670 212 G HN 0.298 nan 8.290 nan 0.000 0.528 213 D N 1.309 121.768 120.400 0.097 0.000 2.193 213 D HA 0.468 5.108 4.640 -0.000 0.000 0.249 213 D C -1.927 174.446 176.300 0.121 0.000 1.034 213 D CA -1.311 52.753 54.000 0.106 0.000 0.902 213 D CB 1.600 42.471 40.800 0.118 0.000 1.182 213 D HN 0.152 nan 8.370 nan 0.000 0.436 214 P HA 0.067 nan 4.420 nan 0.000 0.268 214 P C -0.188 177.236 177.300 0.206 0.000 1.205 214 P CA -0.155 63.051 63.100 0.178 0.000 0.771 214 P CB 0.823 32.631 31.700 0.181 0.000 0.858 215 D N -0.130 120.438 120.400 0.281 0.000 2.501 215 D HA 0.100 4.740 4.640 -0.000 0.000 0.224 215 D C 0.065 176.693 176.300 0.547 0.000 1.202 215 D CA 0.046 54.258 54.000 0.355 0.000 0.829 215 D CB -0.249 40.775 40.800 0.374 0.000 1.023 215 D HN 0.422 nan 8.370 nan 0.000 0.499 216 H N -0.741 118.498 119.070 0.281 0.000 3.085 216 H HA 0.049 4.605 4.556 -0.000 0.000 0.356 216 H C -0.823 174.620 175.328 0.192 0.000 1.178 216 H CA -0.565 55.591 56.048 0.181 0.000 1.214 216 H CB 1.237 30.918 29.762 -0.134 0.000 1.881 216 H HN -0.171 nan 8.280 nan 0.000 0.538 217 Y N 3.111 123.298 120.300 -0.188 0.000 2.315 217 Y HA -0.249 4.301 4.550 -0.000 0.000 0.288 217 Y C 2.403 178.371 175.900 0.114 0.000 1.154 217 Y CA 2.427 60.542 58.100 0.024 0.000 1.229 217 Y CB 0.140 38.589 38.460 -0.019 0.000 0.980 217 Y HN 0.568 nan 8.280 nan 0.000 0.540 218 S N -0.930 114.953 115.700 0.304 0.000 2.481 218 S HA -0.104 4.366 4.470 -0.000 0.000 0.231 218 S C 1.392 176.014 174.600 0.037 0.000 0.996 218 S CA 0.913 59.199 58.200 0.143 0.000 0.942 218 S CB -0.300 62.994 63.200 0.156 0.000 0.768 218 S HN 0.489 nan 8.310 nan 0.000 0.520 219 K N 1.587 122.036 120.400 0.083 0.000 2.437 219 K HA 0.165 4.484 4.320 -0.000 0.000 0.205 219 K C 0.369 177.002 176.600 0.054 0.000 1.026 219 K CA -0.377 55.950 56.287 0.067 0.000 1.153 219 K CB 0.307 32.877 32.500 0.117 0.000 0.863 219 K HN 0.557 nan 8.250 nan 0.000 0.502 220 R N 0.440 120.920 120.500 -0.034 0.000 2.643 220 R HA 0.001 4.340 4.340 -0.000 0.000 0.270 220 R C -0.613 175.689 176.300 0.004 0.000 1.061 220 R CA -0.363 55.715 56.100 -0.036 0.000 1.107 220 R CB 0.155 30.301 30.300 -0.257 0.000 0.999 220 R HN -0.051 nan 8.270 nan 0.000 0.460 221 Y N 2.418 122.691 120.300 -0.045 0.000 2.359 221 Y HA 0.094 4.644 4.550 -0.000 0.000 0.334 221 Y C 0.489 176.350 175.900 -0.064 0.000 1.058 221 Y CA 0.226 58.306 58.100 -0.032 0.000 1.244 221 Y CB 1.244 39.707 38.460 0.006 0.000 1.187 221 Y HN 0.837 nan 8.280 nan 0.000 0.510 222 T N 1.538 115.688 114.554 -0.673 0.000 3.085 222 T HA 0.383 4.733 4.350 -0.000 0.000 0.264 222 T C 0.846 175.167 174.700 -0.632 0.000 1.019 222 T CA 0.085 61.869 62.100 -0.528 0.000 0.910 222 T CB -0.198 68.487 68.868 -0.306 0.000 1.059 222 T HN 0.733 nan 8.240 nan 0.000 0.542 223 G N 1.615 109.675 108.800 -1.234 0.000 2.508 223 G HA2 0.396 4.355 3.960 -0.000 0.000 0.278 223 G HA3 0.396 4.355 3.960 -0.000 0.000 0.278 223 G C 0.979 175.753 174.900 -0.211 0.000 1.389 223 G CA 0.233 44.955 45.100 -0.630 0.000 1.050 223 G HN 0.343 nan 8.290 nan 0.000 0.522 224 T N -2.773 111.803 114.554 0.037 0.000 3.040 224 T HA 0.208 4.558 4.350 -0.000 0.000 0.250 224 T C 0.917 175.726 174.700 0.183 0.000 1.058 224 T CA 0.051 62.208 62.100 0.095 0.000 0.988 224 T CB -0.013 68.886 68.868 0.051 0.000 0.993 224 T HN 0.459 nan 8.240 nan 0.000 0.519 225 Q N 1.593 121.568 119.800 0.292 0.000 2.432 225 Q HA 0.199 4.539 4.340 -0.000 0.000 0.264 225 Q C -0.061 176.040 176.000 0.167 0.000 1.035 225 Q CA 0.224 56.140 55.803 0.190 0.000 0.908 225 Q CB 0.181 28.992 28.738 0.122 0.000 1.280 225 Q HN 0.333 nan 8.270 nan 0.000 0.455 226 D N 1.262 121.726 120.400 0.106 0.000 2.689 226 D HA -0.234 4.405 4.640 -0.000 0.000 0.237 226 D C -1.052 175.317 176.300 0.116 0.000 1.148 226 D CA 1.109 55.183 54.000 0.123 0.000 0.656 226 D CB -1.666 39.189 40.800 0.091 0.000 1.050 226 D HN 0.888 nan 8.370 nan 0.000 0.426 227 N N -1.074 117.690 118.700 0.105 0.000 2.721 227 N HA -0.175 4.565 4.740 -0.000 0.000 0.249 227 N C 0.836 176.372 175.510 0.043 0.000 1.072 227 N CA 1.578 54.666 53.050 0.063 0.000 0.710 227 N CB -1.178 37.323 38.487 0.022 0.000 0.993 227 N HN 0.919 nan 8.380 nan 0.000 0.547 228 G N -1.769 107.100 108.800 0.116 0.000 2.142 228 G HA2 0.131 4.091 3.960 -0.000 0.000 0.225 228 G HA3 0.131 4.091 3.960 -0.000 0.000 0.225 228 G C 0.758 175.792 174.900 0.224 0.000 1.015 228 G CA 0.462 45.640 45.100 0.131 0.000 0.716 228 G HN 1.560 nan 8.290 nan 0.000 0.508 229 G N -2.043 106.919 108.800 0.270 0.000 2.248 229 G HA2 -0.005 3.955 3.960 -0.000 0.000 0.263 229 G HA3 -0.005 3.955 3.960 -0.000 0.000 0.263 229 G C 1.653 176.614 174.900 0.102 0.000 1.082 229 G CA 1.394 46.621 45.100 0.212 0.000 0.863 229 G HN 2.152 nan 8.290 nan 0.000 0.495 230 V N -3.494 116.414 119.914 -0.010 0.000 2.515 230 V HA -0.086 4.034 4.120 -0.000 0.000 0.250 230 V C 1.993 178.003 176.094 -0.141 0.000 1.058 230 V CA 2.519 64.723 62.300 -0.159 0.000 1.064 230 V CB -0.644 30.865 31.823 -0.525 0.000 0.675 230 V HN 0.517 nan 8.190 nan 0.000 0.461 231 H N -0.723 118.383 119.070 0.061 0.000 2.539 231 H HA 0.426 4.982 4.556 -0.000 0.000 0.269 231 H C 1.771 177.142 175.328 0.072 0.000 0.980 231 H CA 0.974 57.079 56.048 0.095 0.000 1.152 231 H CB 0.173 29.988 29.762 0.088 0.000 1.407 231 H HN 0.436 nan 8.280 nan 0.000 0.564 232 I N -0.288 120.368 120.570 0.143 0.000 2.681 232 I HA -0.094 4.075 4.170 -0.000 0.000 0.247 232 I C 1.387 177.598 176.117 0.158 0.000 1.091 232 I CA 0.260 61.623 61.300 0.105 0.000 1.442 232 I CB 0.058 38.056 38.000 -0.003 0.000 1.219 232 I HN 0.106 nan 8.210 nan 0.000 0.451 233 N N 1.150 119.970 118.700 0.199 0.000 2.573 233 N HA -0.102 4.638 4.740 -0.000 0.000 0.187 233 N C 1.861 177.569 175.510 0.331 0.000 1.107 233 N CA 1.289 54.516 53.050 0.294 0.000 0.918 233 N CB -0.272 38.405 38.487 0.317 0.000 0.966 233 N HN 0.379 nan 8.380 nan 0.000 0.448 234 S N -0.752 115.079 115.700 0.219 0.000 2.447 234 S HA -0.034 4.436 4.470 -0.000 0.000 0.233 234 S C 2.121 176.790 174.600 0.115 0.000 1.006 234 S CA 0.906 59.201 58.200 0.158 0.000 0.957 234 S CB -0.744 62.535 63.200 0.132 0.000 0.773 234 S HN 0.305 nan 8.310 nan 0.000 0.507 235 G N 2.178 111.059 108.800 0.135 0.000 2.450 235 G HA2 -0.104 3.855 3.960 -0.000 0.000 0.220 235 G HA3 -0.104 3.855 3.960 -0.000 0.000 0.220 235 G C 1.329 176.279 174.900 0.084 0.000 1.130 235 G CA 0.990 46.153 45.100 0.106 0.000 0.760 235 G HN 0.595 nan 8.290 nan 0.000 0.557 236 I N 0.703 121.348 120.570 0.125 0.000 2.226 236 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 236 I C 2.408 178.490 176.117 -0.058 0.000 1.100 236 I CA 0.628 61.990 61.300 0.104 0.000 1.374 236 I CB -0.133 38.030 38.000 0.272 0.000 1.057 236 I HN 0.069 nan 8.210 nan 0.000 0.413 237 I N 0.647 121.136 120.570 -0.136 0.000 2.406 237 I HA -0.169 4.001 4.170 -0.000 0.000 0.249 237 I C 2.113 178.151 176.117 -0.132 0.000 1.122 237 I CA 1.262 62.449 61.300 -0.189 0.000 1.431 237 I CB -1.560 36.325 38.000 -0.192 0.000 1.087 237 I HN 0.275 nan 8.210 nan 0.000 0.424 238 N N 1.440 120.101 118.700 -0.065 0.000 2.120 238 N HA -0.209 4.530 4.740 -0.000 0.000 0.188 238 N C 1.831 177.309 175.510 -0.054 0.000 1.024 238 N CA 1.166 54.193 53.050 -0.039 0.000 0.852 238 N CB -0.262 38.242 38.487 0.027 0.000 1.003 238 N HN 0.236 nan 8.380 nan 0.000 0.424 239 K N 1.182 121.537 120.400 -0.075 0.000 2.057 239 K HA 0.070 4.390 4.320 -0.000 0.000 0.207 239 K C 1.775 178.287 176.600 -0.146 0.000 1.049 239 K CA 1.341 57.559 56.287 -0.115 0.000 0.931 239 K CB -0.614 31.802 32.500 -0.140 0.000 0.714 239 K HN 0.104 nan 8.250 nan 0.000 0.440 240 A N 0.518 123.204 122.820 -0.224 0.000 1.902 240 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 240 A C 2.381 179.783 177.584 -0.304 0.000 1.181 240 A CA 2.130 53.949 52.037 -0.363 0.000 0.623 240 A CB -1.104 17.460 19.000 -0.727 0.000 0.818 240 A HN 0.439 nan 8.150 nan 0.000 0.443 241 A N -1.487 121.171 122.820 -0.269 0.000 1.898 241 A HA -0.092 4.228 4.320 -0.000 0.000 0.216 241 A C 2.149 179.572 177.584 -0.269 0.000 1.181 241 A CA 1.640 53.492 52.037 -0.309 0.000 0.620 241 A CB -0.853 17.875 19.000 -0.453 0.000 0.819 241 A HN 0.775 nan 8.150 nan 0.000 0.442 242 Y N 0.584 120.664 120.300 -0.367 0.000 2.165 242 Y HA -0.186 4.364 4.550 -0.000 0.000 0.286 242 Y C 1.913 177.479 175.900 -0.555 0.000 1.155 242 Y CA 1.914 59.632 58.100 -0.637 0.000 1.164 242 Y CB -0.314 37.831 38.460 -0.524 0.000 0.978 242 Y HN 0.214 nan 8.280 nan 0.000 0.513 243 L N -0.351 120.629 121.223 -0.404 0.000 2.046 243 L HA -0.234 4.106 4.340 -0.000 0.000 0.208 243 L C 2.472 179.131 176.870 -0.352 0.000 1.077 243 L CA 1.488 56.100 54.840 -0.379 0.000 0.747 243 L CB -0.579 41.368 42.059 -0.187 0.000 0.896 243 L HN 0.284 nan 8.230 nan 0.000 0.432 244 I N -0.958 119.452 120.570 -0.266 0.000 2.163 244 I HA -0.346 3.824 4.170 -0.000 0.000 0.243 244 I C 2.835 178.821 176.117 -0.218 0.000 1.085 244 I CA 1.609 62.810 61.300 -0.165 0.000 1.347 244 I CB -0.302 37.676 38.000 -0.036 0.000 1.044 244 I HN 0.245 nan 8.210 nan 0.000 0.408 245 S N -0.078 115.428 115.700 -0.324 0.000 2.345 245 S HA -0.140 4.329 4.470 -0.000 0.000 0.219 245 S C 1.950 176.302 174.600 -0.413 0.000 1.031 245 S CA 1.083 59.093 58.200 -0.317 0.000 0.984 245 S CB 0.034 63.070 63.200 -0.274 0.000 0.874 245 S HN 0.362 nan 8.310 nan 0.000 0.451 246 Q N 0.315 119.684 119.800 -0.718 0.000 2.391 246 Q HA 0.316 4.656 4.340 -0.000 0.000 0.211 246 Q C 1.299 177.015 176.000 -0.474 0.000 0.908 246 Q CA 0.650 56.050 55.803 -0.670 0.000 0.920 246 Q CB -0.103 27.958 28.738 -1.130 0.000 1.056 246 Q HN 0.639 nan 8.270 nan 0.000 0.523 247 G N -0.023 108.508 108.800 -0.449 0.000 2.796 247 G HA2 0.151 4.111 3.960 -0.000 0.000 0.571 247 G HA3 0.151 4.111 3.960 -0.000 0.000 0.571 247 G C 0.043 174.810 174.900 -0.223 0.000 1.370 247 G CA -0.061 44.880 45.100 -0.266 0.000 0.856 247 G HN 0.770 nan 8.290 nan 0.000 0.538 248 G N -2.585 106.147 108.800 -0.114 0.000 2.359 248 G HA2 0.610 4.570 3.960 -0.000 0.000 0.314 248 G HA3 0.610 4.570 3.960 -0.000 0.000 0.314 248 G C -0.695 174.202 174.900 -0.005 0.000 1.364 248 G CA 0.509 45.579 45.100 -0.050 0.000 0.978 248 G HN 1.808 nan 8.290 nan 0.000 0.615 249 T N 0.457 115.026 114.554 0.024 0.000 2.786 249 T HA 0.613 4.963 4.350 -0.000 0.000 0.283 249 T C -0.946 173.819 174.700 0.107 0.000 0.992 249 T CA -0.216 61.915 62.100 0.052 0.000 0.954 249 T CB 1.262 70.144 68.868 0.024 0.000 0.934 249 T HN 0.795 nan 8.240 nan 0.000 0.440 250 H N 1.961 121.038 119.070 0.012 0.000 2.658 250 H HA 0.353 4.909 4.556 -0.000 0.000 0.337 250 H C -0.792 174.610 175.328 0.123 0.000 1.009 250 H CA -1.038 55.015 56.048 0.007 0.000 1.231 250 H CB 0.171 29.980 29.762 0.079 0.000 1.508 250 H HN 0.676 nan 8.280 nan 0.000 0.517 251 Y N 3.031 123.192 120.300 -0.230 0.000 3.491 251 Y HA -0.250 4.300 4.550 -0.000 0.000 0.215 251 Y C 1.657 177.513 175.900 -0.074 0.000 1.219 251 Y CA 1.727 59.704 58.100 -0.205 0.000 1.485 251 Y CB -1.497 36.790 38.460 -0.289 0.000 1.450 251 Y HN 1.098 nan 8.280 nan 0.000 0.603 252 G N -2.200 106.630 108.800 0.049 0.000 2.205 252 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.261 252 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.261 252 G C -0.023 174.915 174.900 0.063 0.000 0.980 252 G CA 0.031 45.160 45.100 0.048 0.000 0.632 252 G HN 0.681 nan 8.290 nan 0.000 0.533 253 V N 1.822 121.793 119.914 0.095 0.000 2.383 253 V HA 0.601 4.721 4.120 -0.000 0.000 0.275 253 V C 0.565 176.705 176.094 0.078 0.000 1.036 253 V CA -0.145 62.210 62.300 0.091 0.000 0.889 253 V CB 1.612 33.508 31.823 0.121 0.000 0.985 253 V HN 0.313 nan 8.190 nan 0.000 0.459 254 S N 4.029 119.756 115.700 0.047 0.000 2.525 254 S HA 0.634 5.104 4.470 -0.000 0.000 0.278 254 S C -0.269 174.338 174.600 0.013 0.000 1.234 254 S CA -0.493 57.722 58.200 0.025 0.000 1.058 254 S CB 1.496 64.703 63.200 0.011 0.000 0.983 254 S HN 0.493 nan 8.310 nan 0.000 0.495 255 V N 3.665 123.574 119.914 -0.008 0.000 2.531 255 V HA 0.371 4.491 4.120 -0.000 0.000 0.301 255 V C -0.320 175.736 176.094 -0.062 0.000 1.034 255 V CA -0.843 61.438 62.300 -0.032 0.000 0.865 255 V CB 1.847 33.640 31.823 -0.050 0.000 0.995 255 V HN 0.652 nan 8.190 nan 0.000 0.424 256 V N 3.789 123.667 119.914 -0.060 0.000 2.432 256 V HA 0.510 4.630 4.120 -0.000 0.000 0.271 256 V C 1.101 177.132 176.094 -0.104 0.000 1.046 256 V CA -0.076 62.180 62.300 -0.074 0.000 0.945 256 V CB 1.294 33.083 31.823 -0.057 0.000 0.992 256 V HN 1.002 nan 8.190 nan 0.000 0.471 257 G N 3.928 112.646 108.800 -0.137 0.000 2.442 257 G HA2 0.422 4.382 3.960 -0.000 0.000 0.249 257 G HA3 0.422 4.382 3.960 -0.000 0.000 0.249 257 G C 0.606 175.423 174.900 -0.138 0.000 1.263 257 G CA -0.367 44.629 45.100 -0.173 0.000 0.846 257 G HN 0.977 nan 8.290 nan 0.000 0.555 258 I N -0.279 120.209 120.570 -0.137 0.000 4.082 258 I HA 0.533 4.702 4.170 -0.000 0.000 0.337 258 I C 0.814 176.866 176.117 -0.108 0.000 1.352 258 I CA 0.052 61.276 61.300 -0.126 0.000 1.097 258 I CB -0.199 37.711 38.000 -0.149 0.000 1.048 258 I HN 0.901 nan 8.210 nan 0.000 0.393 259 G N 2.056 110.790 108.800 -0.111 0.000 2.699 259 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.686 259 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.686 259 G C 0.138 175.009 174.900 -0.048 0.000 1.301 259 G CA -0.264 44.787 45.100 -0.082 0.000 0.816 259 G HN 0.325 nan 8.290 nan 0.000 0.595 260 R N 0.091 120.567 120.500 -0.040 0.000 2.081 260 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 260 R C 1.976 178.287 176.300 0.018 0.000 1.131 260 R CA 1.795 57.882 56.100 -0.022 0.000 0.960 260 R CB -0.228 29.974 30.300 -0.163 0.000 0.856 260 R HN 0.621 nan 8.270 nan 0.000 0.436 261 D N 0.904 121.319 120.400 0.024 0.000 2.117 261 D HA -0.142 4.498 4.640 -0.000 0.000 0.197 261 D C 1.691 178.066 176.300 0.124 0.000 0.987 261 D CA 1.354 55.396 54.000 0.069 0.000 0.829 261 D CB -0.068 40.760 40.800 0.047 0.000 0.961 261 D HN 0.223 nan 8.370 nan 0.000 0.460 262 K N 0.043 120.504 120.400 0.102 0.000 2.155 262 K HA -0.061 4.259 4.320 -0.000 0.000 0.203 262 K C 2.099 178.825 176.600 0.209 0.000 1.052 262 K CA 0.170 56.553 56.287 0.160 0.000 0.948 262 K CB -0.114 32.383 32.500 -0.005 0.000 0.728 262 K HN 0.028 nan 8.250 nan 0.000 0.448 263 L N 0.898 122.207 121.223 0.143 0.000 2.012 263 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 263 L C 2.103 179.129 176.870 0.259 0.000 1.073 263 L CA 2.136 57.081 54.840 0.175 0.000 0.748 263 L CB -0.955 41.127 42.059 0.039 0.000 0.891 263 L HN 0.161 nan 8.230 nan 0.000 0.431 264 G N -0.746 108.188 108.800 0.223 0.000 2.418 264 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 264 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 264 G C 1.629 176.890 174.900 0.602 0.000 1.158 264 G CA 0.604 45.935 45.100 0.386 0.000 0.771 264 G HN 0.268 nan 8.290 nan 0.000 0.545 265 K N 0.329 121.015 120.400 0.476 0.000 2.026 265 K HA 0.034 4.354 4.320 -0.000 0.000 0.208 265 K C 2.485 179.334 176.600 0.415 0.000 1.048 265 K CA 0.738 57.289 56.287 0.440 0.000 0.929 265 K CB -0.510 32.191 32.500 0.333 0.000 0.713 265 K HN 0.394 nan 8.250 nan 0.000 0.439 266 I N -0.101 120.713 120.570 0.407 0.000 2.179 266 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 266 I C 2.182 178.467 176.117 0.280 0.000 1.088 266 I CA 1.274 62.770 61.300 0.327 0.000 1.357 266 I CB -0.281 37.916 38.000 0.328 0.000 1.051 266 I HN -0.043 nan 8.210 nan 0.000 0.409 267 F N -0.350 119.764 119.950 0.274 0.000 2.186 267 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 267 F C 2.442 178.461 175.800 0.364 0.000 1.090 267 F CA 1.411 59.589 58.000 0.296 0.000 1.307 267 F CB -0.770 38.371 39.000 0.235 0.000 1.019 267 F HN 0.032 nan 8.300 nan 0.000 0.489 268 Y N 0.756 121.335 120.300 0.466 0.000 2.181 268 Y HA -0.213 4.337 4.550 -0.000 0.000 0.288 268 Y C 2.708 178.648 175.900 0.067 0.000 1.146 268 Y CA 1.759 59.940 58.100 0.135 0.000 1.164 268 Y CB -0.384 37.956 38.460 -0.200 0.000 0.982 268 Y HN -0.081 nan 8.280 nan 0.000 0.515 269 R N 0.055 120.655 120.500 0.167 0.000 2.075 269 R HA -0.136 4.204 4.340 -0.000 0.000 0.232 269 R C 2.375 178.682 176.300 0.012 0.000 1.126 269 R CA 1.237 57.373 56.100 0.060 0.000 0.963 269 R CB -0.523 29.869 30.300 0.154 0.000 0.858 269 R HN 0.421 nan 8.270 nan 0.000 0.435 270 A N 1.103 123.962 122.820 0.066 0.000 1.877 270 A HA -0.180 4.139 4.320 -0.000 0.000 0.216 270 A C 2.027 179.612 177.584 0.002 0.000 1.186 270 A CA 1.334 53.415 52.037 0.074 0.000 0.620 270 A CB -0.666 18.272 19.000 -0.103 0.000 0.822 270 A HN 0.385 nan 8.150 nan 0.000 0.443 271 L N 0.419 121.614 121.223 -0.047 0.000 2.017 271 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 271 L C 2.680 179.435 176.870 -0.191 0.000 1.073 271 L CA 3.060 57.847 54.840 -0.089 0.000 0.745 271 L CB -0.860 41.141 42.059 -0.098 0.000 0.894 271 L HN 0.563 nan 8.230 nan 0.000 0.432 272 T N -4.812 109.536 114.554 -0.344 0.000 3.043 272 T HA -0.019 4.331 4.350 -0.000 0.000 0.263 272 T C 1.682 176.214 174.700 -0.280 0.000 1.094 272 T CA 0.593 62.482 62.100 -0.352 0.000 1.127 272 T CB -0.004 68.535 68.868 -0.549 0.000 0.905 272 T HN 0.352 nan 8.240 nan 0.000 0.490 273 Q N -0.873 118.734 119.800 -0.322 0.000 2.431 273 Q HA 0.267 4.607 4.340 -0.000 0.000 0.244 273 Q C 0.962 176.581 176.000 -0.635 0.000 0.880 273 Q CA 0.651 56.145 55.803 -0.516 0.000 0.954 273 Q CB 0.376 28.671 28.738 -0.739 0.000 1.105 273 Q HN 0.658 nan 8.270 nan 0.000 0.558 274 Y N -0.261 119.991 120.300 -0.081 0.000 2.535 274 Y HA 0.272 4.822 4.550 -0.000 0.000 0.264 274 Y C 0.944 176.808 175.900 -0.060 0.000 1.087 274 Y CA -0.286 57.772 58.100 -0.070 0.000 1.285 274 Y CB 0.663 39.074 38.460 -0.082 0.000 1.200 274 Y HN -0.125 nan 8.280 nan 0.000 0.514 275 L N 1.427 122.689 121.223 0.064 0.000 2.439 275 L HA 0.285 4.625 4.340 -0.000 0.000 0.269 275 L C 0.661 177.543 176.870 0.021 0.000 1.179 275 L CA -0.046 54.819 54.840 0.041 0.000 0.828 275 L CB 0.731 42.812 42.059 0.036 0.000 1.106 275 L HN 0.169 nan 8.230 nan 0.000 0.467 276 T N -1.632 112.940 114.554 0.030 0.000 2.888 276 T HA 0.420 4.770 4.350 -0.000 0.000 0.288 276 T C -2.249 172.471 174.700 0.034 0.000 1.063 276 T CA -1.847 60.266 62.100 0.022 0.000 1.010 276 T CB 1.895 70.775 68.868 0.020 0.000 1.214 276 T HN 0.212 nan 8.240 nan 0.000 0.533 277 P HA -0.052 nan 4.420 nan 0.000 0.216 277 P C 1.311 178.641 177.300 0.051 0.000 1.150 277 P CA 1.501 64.626 63.100 0.041 0.000 0.843 277 P CB -0.146 31.571 31.700 0.029 0.000 0.787 278 T N -5.737 108.842 114.554 0.041 0.000 3.145 278 T HA 0.213 4.563 4.350 -0.000 0.000 0.255 278 T C 0.635 175.364 174.700 0.049 0.000 1.039 278 T CA -0.341 61.784 62.100 0.042 0.000 0.928 278 T CB -0.709 68.176 68.868 0.028 0.000 1.029 278 T HN -0.171 nan 8.240 nan 0.000 0.554 279 S N 4.017 119.753 115.700 0.059 0.000 2.563 279 S HA 0.225 4.695 4.470 -0.000 0.000 0.294 279 S C 0.593 175.256 174.600 0.105 0.000 1.279 279 S CA -0.479 57.761 58.200 0.068 0.000 1.069 279 S CB 0.009 63.250 63.200 0.068 0.000 0.828 279 S HN 0.869 nan 8.310 nan 0.000 0.497 280 N N 1.261 120.022 118.700 0.103 0.000 2.563 280 N HA 0.401 5.141 4.740 -0.000 0.000 0.288 280 N C 0.442 176.121 175.510 0.281 0.000 1.246 280 N CA -0.954 52.189 53.050 0.156 0.000 0.946 280 N CB -0.184 38.341 38.487 0.063 0.000 1.213 280 N HN 0.257 nan 8.380 nan 0.000 0.578 281 F N -0.407 119.566 119.950 0.039 0.000 2.091 281 F HA -0.156 4.371 4.527 -0.000 0.000 0.299 281 F C 2.723 178.468 175.800 -0.092 0.000 1.103 281 F CA 1.309 59.323 58.000 0.023 0.000 1.228 281 F CB -1.277 37.742 39.000 0.031 0.000 0.984 281 F HN 0.610 nan 8.300 nan 0.000 0.477 282 S N -0.617 115.126 115.700 0.072 0.000 2.368 282 S HA -0.222 4.248 4.470 -0.000 0.000 0.225 282 S C 1.958 176.491 174.600 -0.111 0.000 1.030 282 S CA 1.474 59.631 58.200 -0.072 0.000 0.999 282 S CB -0.220 62.937 63.200 -0.072 0.000 0.844 282 S HN 0.517 nan 8.310 nan 0.000 0.459 283 Q N -0.093 119.677 119.800 -0.051 0.000 2.172 283 Q HA -0.011 4.329 4.340 -0.000 0.000 0.200 283 Q C 2.158 178.087 176.000 -0.119 0.000 0.964 283 Q CA 1.176 56.936 55.803 -0.072 0.000 0.855 283 Q CB -0.262 28.465 28.738 -0.018 0.000 0.918 283 Q HN 0.497 nan 8.270 nan 0.000 0.444 284 L N 1.090 122.255 121.223 -0.097 0.000 2.046 284 L HA -0.181 4.159 4.340 -0.000 0.000 0.208 284 L C 2.327 178.942 176.870 -0.426 0.000 1.077 284 L CA 1.792 56.539 54.840 -0.155 0.000 0.747 284 L CB -0.447 41.595 42.059 -0.028 0.000 0.896 284 L HN 0.053 nan 8.230 nan 0.000 0.432 285 R N -0.314 119.798 120.500 -0.647 0.000 2.083 285 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 285 R C 2.147 178.086 176.300 -0.602 0.000 1.137 285 R CA 1.641 57.082 56.100 -1.098 0.000 0.951 285 R CB -0.520 29.227 30.300 -0.922 0.000 0.851 285 R HN 0.504 nan 8.270 nan 0.000 0.434 286 A N 0.660 123.249 122.820 -0.385 0.000 1.933 286 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 286 A C 2.356 179.743 177.584 -0.329 0.000 1.175 286 A CA 1.729 53.591 52.037 -0.293 0.000 0.628 286 A CB -0.713 18.160 19.000 -0.213 0.000 0.814 286 A HN 0.586 nan 8.150 nan 0.000 0.444 287 A N -0.221 122.412 122.820 -0.312 0.000 1.898 287 A HA 0.210 4.530 4.320 -0.000 0.000 0.216 287 A C 2.504 179.898 177.584 -0.316 0.000 1.181 287 A CA 1.958 53.809 52.037 -0.310 0.000 0.620 287 A CB -0.981 17.944 19.000 -0.126 0.000 0.819 287 A HN 1.022 nan 8.150 nan 0.000 0.442 288 A N -0.596 122.019 122.820 -0.341 0.000 1.898 288 A HA 0.028 4.348 4.320 -0.000 0.000 0.216 288 A C 2.220 179.691 177.584 -0.187 0.000 1.181 288 A CA 1.713 53.567 52.037 -0.306 0.000 0.620 288 A CB -0.878 17.909 19.000 -0.354 0.000 0.819 288 A HN 0.362 nan 8.150 nan 0.000 0.442 289 V N -0.148 119.632 119.914 -0.224 0.000 2.343 289 V HA -0.271 3.849 4.120 -0.000 0.000 0.247 289 V C 2.755 178.756 176.094 -0.156 0.000 1.051 289 V CA 2.362 64.573 62.300 -0.148 0.000 1.036 289 V CB -0.696 31.029 31.823 -0.164 0.000 0.654 289 V HN 0.700 nan 8.190 nan 0.000 0.451 290 Q N 0.406 120.040 119.800 -0.277 0.000 2.084 290 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 290 Q C 2.330 178.192 176.000 -0.229 0.000 0.978 290 Q CA 2.287 57.879 55.803 -0.351 0.000 0.844 290 Q CB -0.472 27.831 28.738 -0.726 0.000 0.898 290 Q HN 0.618 nan 8.270 nan 0.000 0.426 291 S N 0.173 115.774 115.700 -0.166 0.000 2.356 291 S HA -0.139 4.331 4.470 -0.000 0.000 0.223 291 S C 1.947 176.578 174.600 0.052 0.000 1.032 291 S CA 1.090 59.317 58.200 0.044 0.000 1.005 291 S CB -0.681 62.570 63.200 0.086 0.000 0.867 291 S HN 0.605 nan 8.310 nan 0.000 0.449 292 A N 1.170 124.036 122.820 0.077 0.000 1.972 292 A HA -0.103 4.217 4.320 -0.000 0.000 0.219 292 A C 2.291 179.968 177.584 0.156 0.000 1.169 292 A CA 1.953 54.118 52.037 0.214 0.000 0.635 292 A CB -1.173 17.951 19.000 0.208 0.000 0.810 292 A HN 0.479 nan 8.150 nan 0.000 0.446 293 T N 0.257 114.840 114.554 0.049 0.000 2.737 293 T HA -0.110 4.240 4.350 -0.000 0.000 0.265 293 T C 1.513 176.214 174.700 0.001 0.000 1.038 293 T CA 1.455 63.570 62.100 0.025 0.000 1.144 293 T CB -0.404 68.451 68.868 -0.021 0.000 0.866 293 T HN 0.480 nan 8.240 nan 0.000 0.434 294 D N 1.288 121.682 120.400 -0.010 0.000 2.123 294 D HA -0.042 4.598 4.640 -0.000 0.000 0.196 294 D C 2.079 178.324 176.300 -0.093 0.000 0.992 294 D CA 0.944 54.935 54.000 -0.015 0.000 0.833 294 D CB -0.337 40.489 40.800 0.043 0.000 0.954 294 D HN 0.331 nan 8.370 nan 0.000 0.455 295 L N -1.239 119.864 121.223 -0.200 0.000 2.209 295 L HA -0.072 4.267 4.340 -0.000 0.000 0.207 295 L C 1.354 177.795 176.870 -0.714 0.000 1.094 295 L CA 0.808 55.330 54.840 -0.530 0.000 0.790 295 L CB -0.066 41.489 42.059 -0.839 0.000 0.932 295 L HN 0.060 nan 8.230 nan 0.000 0.447 296 Y N -0.743 119.577 120.300 0.032 0.000 2.563 296 Y HA 0.497 5.047 4.550 -0.000 0.000 0.250 296 Y C 1.008 176.917 175.900 0.015 0.000 1.126 296 Y CA -0.186 57.928 58.100 0.024 0.000 1.231 296 Y CB 0.535 39.010 38.460 0.025 0.000 1.288 296 Y HN 0.065 nan 8.280 nan 0.000 0.537 297 G N 0.542 109.402 108.800 0.101 0.000 2.719 297 G HA2 -0.182 3.778 3.960 -0.000 0.000 0.686 297 G HA3 -0.182 3.778 3.960 -0.000 0.000 0.686 297 G C 0.702 175.641 174.900 0.064 0.000 1.201 297 G CA -0.162 44.978 45.100 0.066 0.000 0.768 297 G HN 0.414 nan 8.290 nan 0.000 0.629 298 S N -0.848 114.872 115.700 0.034 0.000 2.419 298 S HA -0.096 4.374 4.470 -0.000 0.000 0.233 298 S C 2.048 176.662 174.600 0.024 0.000 1.016 298 S CA 2.369 60.582 58.200 0.021 0.000 0.974 298 S CB -0.305 62.898 63.200 0.005 0.000 0.786 298 S HN 2.194 nan 8.310 nan 0.000 0.492 299 T N 0.493 115.063 114.554 0.027 0.000 3.206 299 T HA 0.337 4.687 4.350 -0.000 0.000 0.253 299 T C 0.615 175.332 174.700 0.027 0.000 1.042 299 T CA -0.037 62.077 62.100 0.022 0.000 0.931 299 T CB -0.395 68.483 68.868 0.016 0.000 1.029 299 T HN 0.512 nan 8.240 nan 0.000 0.564 300 S N 0.685 116.412 115.700 0.044 0.000 2.603 300 S HA 0.223 4.693 4.470 -0.000 0.000 0.268 300 S C 1.259 175.866 174.600 0.010 0.000 1.317 300 S CA -0.569 57.656 58.200 0.043 0.000 1.012 300 S CB 1.511 64.772 63.200 0.102 0.000 0.926 300 S HN 0.235 nan 8.310 nan 0.000 0.539 301 Q N 0.744 120.531 119.800 -0.021 0.000 2.167 301 Q HA -0.092 4.248 4.340 -0.000 0.000 0.202 301 Q C 1.584 177.550 176.000 -0.056 0.000 0.970 301 Q CA 1.943 57.722 55.803 -0.039 0.000 0.855 301 Q CB -0.537 28.166 28.738 -0.058 0.000 0.911 301 Q HN 0.864 nan 8.270 nan 0.000 0.438 302 E N -0.653 119.486 120.200 -0.101 0.000 2.058 302 E HA -0.149 4.201 4.350 -0.000 0.000 0.194 302 E C 1.962 178.561 176.600 -0.003 0.000 0.997 302 E CA 1.597 57.920 56.400 -0.129 0.000 0.801 302 E CB -0.347 29.136 29.700 -0.362 0.000 0.746 302 E HN 0.196 nan 8.360 nan 0.000 0.450 303 V N 0.791 120.730 119.914 0.040 0.000 2.407 303 V HA -0.267 3.853 4.120 -0.000 0.000 0.248 303 V C 2.162 178.275 176.094 0.032 0.000 1.055 303 V CA 1.768 64.099 62.300 0.051 0.000 1.049 303 V CB -0.770 31.081 31.823 0.048 0.000 0.662 303 V HN 0.370 nan 8.190 nan 0.000 0.455 304 A N -0.566 122.264 122.820 0.017 0.000 1.902 304 A HA -0.196 4.124 4.320 -0.000 0.000 0.217 304 A C 2.485 180.081 177.584 0.020 0.000 1.181 304 A CA 2.215 54.260 52.037 0.015 0.000 0.623 304 A CB -0.646 18.355 19.000 0.003 0.000 0.818 304 A HN 0.506 nan 8.150 nan 0.000 0.443 305 S N -0.469 115.235 115.700 0.007 0.000 2.383 305 S HA -0.109 4.361 4.470 -0.000 0.000 0.227 305 S C 1.886 176.513 174.600 0.046 0.000 1.026 305 S CA 1.320 59.522 58.200 0.004 0.000 0.981 305 S CB -0.402 62.778 63.200 -0.033 0.000 0.818 305 S HN 0.342 nan 8.310 nan 0.000 0.472 306 V N 1.947 121.914 119.914 0.089 0.000 2.295 306 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 306 V C 2.292 178.541 176.094 0.257 0.000 1.049 306 V CA 1.671 64.089 62.300 0.196 0.000 1.024 306 V CB -0.538 31.394 31.823 0.181 0.000 0.648 306 V HN 0.416 nan 8.190 nan 0.000 0.447 307 K N -0.648 119.839 120.400 0.143 0.000 2.026 307 K HA -0.203 4.117 4.320 -0.000 0.000 0.208 307 K C 2.386 179.064 176.600 0.130 0.000 1.048 307 K CA 1.416 57.777 56.287 0.123 0.000 0.929 307 K CB -0.262 32.270 32.500 0.054 0.000 0.713 307 K HN 0.360 nan 8.250 nan 0.000 0.439 308 Q N 0.123 119.974 119.800 0.086 0.000 2.096 308 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 308 Q C 2.198 178.239 176.000 0.069 0.000 0.982 308 Q CA 1.746 57.589 55.803 0.067 0.000 0.850 308 Q CB -0.348 28.411 28.738 0.036 0.000 0.901 308 Q HN 0.347 nan 8.270 nan 0.000 0.422 309 A N -0.129 122.717 122.820 0.043 0.000 1.902 309 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 309 A C 1.919 179.446 177.584 -0.095 0.000 1.181 309 A CA 1.212 53.219 52.037 -0.050 0.000 0.623 309 A CB -0.817 18.104 19.000 -0.132 0.000 0.818 309 A HN 0.294 nan 8.150 nan 0.000 0.443 310 F N 0.389 120.351 119.950 0.020 0.000 2.259 310 F HA -0.102 4.425 4.527 -0.000 0.000 0.298 310 F C 2.022 177.820 175.800 -0.004 0.000 1.088 310 F CA 1.430 59.429 58.000 -0.003 0.000 1.358 310 F CB -0.155 38.829 39.000 -0.028 0.000 1.040 310 F HN 0.191 nan 8.300 nan 0.000 0.505 311 D N 0.083 120.584 120.400 0.167 0.000 2.117 311 D HA -0.133 4.507 4.640 -0.000 0.000 0.198 311 D C 2.374 178.749 176.300 0.124 0.000 0.982 311 D CA 1.349 55.419 54.000 0.116 0.000 0.828 311 D CB -0.580 40.279 40.800 0.098 0.000 0.967 311 D HN 0.209 nan 8.370 nan 0.000 0.464 312 A N 0.622 123.525 122.820 0.139 0.000 1.940 312 A HA -0.144 4.176 4.320 -0.000 0.000 0.219 312 A C 2.176 179.948 177.584 0.313 0.000 1.176 312 A CA 1.850 54.026 52.037 0.232 0.000 0.631 312 A CB -0.527 18.615 19.000 0.236 0.000 0.814 312 A HN 0.257 nan 8.150 nan 0.000 0.446 313 V N -3.875 116.121 119.914 0.136 0.000 3.596 313 V HA 0.540 4.660 4.120 -0.000 0.000 0.289 313 V C 1.215 177.038 176.094 -0.453 0.000 1.336 313 V CA 0.497 62.796 62.300 -0.001 0.000 1.137 313 V CB -0.931 30.900 31.823 0.014 0.000 0.966 313 V HN 1.498 nan 8.190 nan 0.000 0.428 314 G N 0.243 108.852 108.800 -0.319 0.000 2.160 314 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.251 314 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.251 314 G C -0.005 174.815 174.900 -0.133 0.000 1.008 314 G CA 0.191 45.123 45.100 -0.281 0.000 0.724 314 G HN 0.907 nan 8.290 nan 0.000 0.514 315 V N 0.355 120.233 119.914 -0.059 0.000 2.333 315 V HA 0.569 4.689 4.120 -0.000 0.000 0.274 315 V C 0.482 176.555 176.094 -0.035 0.000 1.028 315 V CA -0.410 61.834 62.300 -0.094 0.000 0.851 315 V CB 1.368 33.269 31.823 0.131 0.000 1.000 315 V HN 0.314 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.333 120.400 -0.111 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.242 56.287 -0.076 0.000 0.838 316 K CB 0.000 32.472 32.500 -0.046 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543