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 1kro_1_A DATA FIRST_RESID 1 DATA SEQUENCE ITGTSTVGVG RGVLGDQKNI NTTYSTYYYL QDNTRGNGIF TYDAKYRTTL DATA SEQUENCE PGSLWADADN QFFASYDAPA VDAHYYAGVT YDYYKNVHNR LSYDGNNAAI DATA SEQUENCE RSSVHYSQGY NNAFWNGSQM VYGDGDGQTF IPLSGGIDVV AHELTHAVTD DATA SEQUENCE YTAGLIYQNE SGAINEAISD IFGTLVEFYA NKNPDWEIGE DVYTPGISGD DATA SEQUENCE SLRSMSDPAK YGDPDHYSKR YTGTQDNGGV HINSGIINKA AYLISQGGTH DATA SEQUENCE YGVSVVGIGR DKLGKIFYRA LTQYLTPTSN FSQLRAAAVQ SATDLYGSTS DATA SEQUENCE QEVASVKQAF DAVGVK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 176.096 176.117 -0.035 0.000 1.063 1 I CA 0.000 61.249 61.300 -0.085 0.000 1.566 1 I CB 0.000 37.819 38.000 -0.302 0.000 1.214 2 T N 2.181 116.712 114.554 -0.040 0.000 2.817 2 T HA 0.815 5.165 4.350 -0.000 0.000 0.293 2 T C 0.187 174.870 174.700 -0.028 0.000 0.964 2 T CA 0.353 62.443 62.100 -0.017 0.000 1.085 2 T CB 0.849 69.709 68.868 -0.013 0.000 0.921 2 T HN 1.215 nan 8.240 nan 0.000 0.502 3 G N 1.725 110.523 108.800 -0.004 0.000 2.490 3 G HA2 0.499 4.459 3.960 -0.000 0.000 0.308 3 G HA3 0.499 4.459 3.960 -0.000 0.000 0.308 3 G C -1.175 173.750 174.900 0.043 0.000 1.286 3 G CA -0.710 44.391 45.100 0.002 0.000 0.825 3 G HN 0.543 nan 8.290 nan 0.000 0.479 4 T N 1.473 116.079 114.554 0.087 0.000 2.767 4 T HA 0.563 4.913 4.350 -0.000 0.000 0.288 4 T C 0.334 175.118 174.700 0.140 0.000 0.963 4 T CA -0.040 62.132 62.100 0.120 0.000 1.019 4 T CB 1.184 70.156 68.868 0.174 0.000 0.923 4 T HN 0.479 nan 8.240 nan 0.000 0.468 5 S N 2.788 118.546 115.700 0.096 0.000 2.531 5 S HA 0.468 4.938 4.470 -0.000 0.000 0.279 5 S C 0.553 175.218 174.600 0.108 0.000 1.305 5 S CA -0.381 57.873 58.200 0.090 0.000 1.058 5 S CB 0.844 64.070 63.200 0.045 0.000 0.899 5 S HN 0.803 nan 8.310 nan 0.000 0.493 6 T N 1.753 116.387 114.554 0.133 0.000 2.647 6 T HA 0.621 4.971 4.350 -0.000 0.000 0.295 6 T C -1.661 173.103 174.700 0.107 0.000 1.126 6 T CA -0.506 61.672 62.100 0.129 0.000 1.040 6 T CB 1.000 69.984 68.868 0.194 0.000 1.472 6 T HN 0.292 nan 8.240 nan 0.000 0.500 7 V N 1.463 121.426 119.914 0.082 0.000 2.531 7 V HA 0.777 4.897 4.120 -0.000 0.000 0.301 7 V C 0.744 176.861 176.094 0.037 0.000 1.034 7 V CA -0.389 61.943 62.300 0.054 0.000 0.865 7 V CB 1.257 33.100 31.823 0.033 0.000 0.995 7 V HN 1.086 nan 8.190 nan 0.000 0.424 8 G N 2.069 110.893 108.800 0.041 0.000 2.705 8 G HA2 0.736 4.696 3.960 -0.000 0.000 0.299 8 G HA3 0.736 4.696 3.960 -0.000 0.000 0.299 8 G C -1.316 173.589 174.900 0.009 0.000 1.315 8 G CA -0.751 44.378 45.100 0.048 0.000 1.045 8 G HN 0.749 nan 8.290 nan 0.000 0.517 9 V N -0.929 118.989 119.914 0.006 0.000 2.925 9 V HA 0.957 5.077 4.120 -0.000 0.000 0.311 9 V C 0.121 176.012 176.094 -0.338 0.000 1.104 9 V CA 0.553 62.796 62.300 -0.095 0.000 0.954 9 V CB 1.773 33.601 31.823 0.009 0.000 1.022 9 V HN 1.582 nan 8.190 nan 0.000 0.427 10 G N 4.880 113.398 108.800 -0.471 0.000 2.606 10 G HA2 0.612 4.572 3.960 -0.000 0.000 0.300 10 G HA3 0.612 4.572 3.960 -0.000 0.000 0.300 10 G C -1.774 172.874 174.900 -0.420 0.000 1.360 10 G CA -0.981 43.666 45.100 -0.755 0.000 0.783 10 G HN 0.733 nan 8.290 nan 0.000 0.484 11 R N -0.594 119.756 120.500 -0.251 0.000 2.599 11 R HA 0.599 4.939 4.340 -0.000 0.000 0.295 11 R C 0.404 176.644 176.300 -0.100 0.000 0.963 11 R CA -0.468 55.610 56.100 -0.038 0.000 0.883 11 R CB 2.144 32.552 30.300 0.180 0.000 1.171 11 R HN 0.719 nan 8.270 nan 0.000 0.450 12 G N 0.307 109.031 108.800 -0.126 0.000 2.535 12 G HA2 0.197 4.157 3.960 -0.000 0.000 0.282 12 G HA3 0.197 4.157 3.960 -0.000 0.000 0.282 12 G C 1.027 175.894 174.900 -0.055 0.000 1.350 12 G CA -0.613 44.402 45.100 -0.141 0.000 1.039 12 G HN 0.313 nan 8.290 nan 0.000 0.509 13 V N -0.054 119.835 119.914 -0.041 0.000 2.392 13 V HA -0.132 3.988 4.120 -0.000 0.000 0.249 13 V C 2.488 178.599 176.094 0.027 0.000 1.059 13 V CA 1.384 63.687 62.300 0.006 0.000 1.051 13 V CB -0.584 31.250 31.823 0.019 0.000 0.658 13 V HN 0.448 nan 8.190 nan 0.000 0.455 14 L N 0.226 121.463 121.223 0.024 0.000 2.612 14 L HA 0.299 4.639 4.340 -0.000 0.000 0.230 14 L C 1.699 178.581 176.870 0.019 0.000 1.140 14 L CA 0.765 55.621 54.840 0.027 0.000 0.896 14 L CB -0.524 41.553 42.059 0.030 0.000 1.065 14 L HN 0.566 nan 8.230 nan 0.000 0.447 15 G N 0.470 109.281 108.800 0.018 0.000 2.159 15 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.256 15 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.256 15 G C -0.003 174.908 174.900 0.018 0.000 0.977 15 G CA 0.296 45.413 45.100 0.028 0.000 0.652 15 G HN 0.545 nan 8.290 nan 0.000 0.531 16 D N 0.155 120.549 120.400 -0.011 0.000 2.255 16 D HA 0.428 5.068 4.640 -0.000 0.000 0.249 16 D C 0.211 176.481 176.300 -0.051 0.000 1.078 16 D CA -0.374 53.606 54.000 -0.032 0.000 0.896 16 D CB 1.153 41.919 40.800 -0.056 0.000 1.194 16 D HN 0.435 nan 8.370 nan 0.000 0.429 17 Q N 0.930 120.715 119.800 -0.025 0.000 2.243 17 Q HA 0.285 4.625 4.340 -0.000 0.000 0.252 17 Q C -0.612 175.317 176.000 -0.118 0.000 0.909 17 Q CA -0.658 55.139 55.803 -0.009 0.000 0.922 17 Q CB 0.795 29.587 28.738 0.090 0.000 1.215 17 Q HN 0.559 nan 8.270 nan 0.000 0.427 18 K N 2.285 122.573 120.400 -0.187 0.000 2.556 18 K HA 0.428 4.748 4.320 -0.000 0.000 0.274 18 K C -1.274 175.220 176.600 -0.177 0.000 0.966 18 K CA -0.965 55.160 56.287 -0.271 0.000 0.865 18 K CB 1.073 33.178 32.500 -0.659 0.000 1.444 18 K HN 0.477 nan 8.250 nan 0.000 0.433 19 N N 1.735 120.390 118.700 -0.073 0.000 2.498 19 N HA 0.472 5.212 4.740 -0.000 0.000 0.287 19 N C -0.193 175.346 175.510 0.047 0.000 1.097 19 N CA -0.429 52.614 53.050 -0.012 0.000 0.973 19 N CB 1.231 39.734 38.487 0.027 0.000 1.153 19 N HN 0.578 nan 8.380 nan 0.000 0.472 20 I N -1.369 119.196 120.570 -0.008 0.000 2.730 20 I HA 0.468 4.638 4.170 -0.000 0.000 0.298 20 I C -0.532 175.595 176.117 0.016 0.000 1.089 20 I CA -1.097 60.213 61.300 0.016 0.000 1.041 20 I CB 1.964 39.905 38.000 -0.099 0.000 1.235 20 I HN 0.055 nan 8.210 nan 0.000 0.423 21 N N 3.981 122.709 118.700 0.046 0.000 2.430 21 N HA 0.337 5.077 4.740 -0.000 0.000 0.265 21 N C -0.217 175.361 175.510 0.113 0.000 1.100 21 N CA 0.069 53.149 53.050 0.051 0.000 0.961 21 N CB 1.608 40.087 38.487 -0.015 0.000 1.075 21 N HN 0.883 nan 8.380 nan 0.000 0.478 22 T N -1.445 113.173 114.554 0.108 0.000 2.858 22 T HA 0.601 4.951 4.350 -0.000 0.000 0.285 22 T C -0.189 174.626 174.700 0.193 0.000 1.052 22 T CA -0.705 61.486 62.100 0.152 0.000 1.009 22 T CB 1.715 70.731 68.868 0.246 0.000 1.241 22 T HN 0.178 nan 8.240 nan 0.000 0.542 23 T N 1.396 116.103 114.554 0.254 0.000 2.848 23 T HA 0.481 4.831 4.350 -0.000 0.000 0.285 23 T C -1.923 172.975 174.700 0.330 0.000 0.995 23 T CA -0.456 61.786 62.100 0.237 0.000 0.970 23 T CB 0.958 69.912 68.868 0.144 0.000 0.976 23 T HN 0.622 nan 8.240 nan 0.000 0.441 24 Y N 2.284 122.634 120.300 0.083 0.000 2.328 24 Y HA 0.611 5.161 4.550 -0.000 0.000 0.337 24 Y C -0.016 175.863 175.900 -0.034 0.000 1.008 24 Y CA -0.834 57.200 58.100 -0.109 0.000 1.129 24 Y CB 1.283 39.593 38.460 -0.249 0.000 1.185 24 Y HN 0.582 nan 8.280 nan 0.000 0.476 25 S N 4.682 120.064 115.700 -0.530 0.000 2.548 25 S HA 0.355 4.825 4.470 -0.000 0.000 0.168 25 S C 0.061 174.453 174.600 -0.348 0.000 1.068 25 S CA 0.318 58.255 58.200 -0.438 0.000 1.129 25 S CB -0.374 62.767 63.200 -0.098 0.000 1.435 25 S HN 1.019 nan 8.310 nan 0.000 0.410 26 T N 1.849 115.973 114.554 -0.718 0.000 13.029 26 T HA -0.253 4.097 4.350 -0.000 0.000 0.417 26 T C -0.075 174.390 174.700 -0.392 0.000 1.457 26 T CA 2.055 63.903 62.100 -0.420 0.000 2.388 26 T CB -1.422 67.343 68.868 -0.171 0.000 2.799 26 T HN 0.656 nan 8.240 nan 0.000 0.661 27 Y N -0.483 119.691 120.300 -0.209 0.000 2.602 27 Y HA 0.631 5.181 4.550 -0.000 0.000 0.330 27 Y C -0.238 175.506 175.900 -0.260 0.000 1.114 27 Y CA -1.128 56.834 58.100 -0.230 0.000 1.182 27 Y CB 0.905 39.079 38.460 -0.476 0.000 1.305 27 Y HN 0.228 nan 8.280 nan 0.000 0.502 28 Y N 0.815 121.206 120.300 0.152 0.000 2.335 28 Y HA 0.368 4.917 4.550 -0.000 0.000 0.339 28 Y C -1.040 174.905 175.900 0.076 0.000 0.987 28 Y CA -0.756 57.481 58.100 0.230 0.000 1.140 28 Y CB 0.387 38.990 38.460 0.238 0.000 1.173 28 Y HN 0.375 nan 8.280 nan 0.000 0.486 29 Y N 2.250 122.752 120.300 0.336 0.000 2.457 29 Y HA 0.398 4.948 4.550 -0.000 0.000 0.333 29 Y C -0.008 175.961 175.900 0.114 0.000 1.119 29 Y CA -1.185 57.053 58.100 0.231 0.000 1.143 29 Y CB 1.130 39.665 38.460 0.125 0.000 1.230 29 Y HN 0.399 nan 8.280 nan 0.000 0.469 30 L N 3.302 124.615 121.223 0.151 0.000 2.384 30 L HA 0.198 4.538 4.340 -0.000 0.000 0.258 30 L C -0.334 176.407 176.870 -0.215 0.000 1.266 30 L CA 0.285 54.907 54.840 -0.364 0.000 1.162 30 L CB -0.337 41.344 42.059 -0.630 0.000 1.375 30 L HN 0.567 nan 8.230 nan 0.000 0.420 31 Q N 1.854 121.618 119.800 -0.062 0.000 2.294 31 Q HA 0.178 4.518 4.340 -0.000 0.000 0.264 31 Q C -1.379 174.557 176.000 -0.106 0.000 0.992 31 Q CA -0.707 54.987 55.803 -0.181 0.000 0.747 31 Q CB 2.150 30.769 28.738 -0.198 0.000 1.262 31 Q HN 0.264 nan 8.270 nan 0.000 0.452 32 D N 3.068 123.373 120.400 -0.159 0.000 2.396 32 D HA 0.178 4.818 4.640 -0.000 0.000 0.225 32 D C -0.080 176.070 176.300 -0.250 0.000 1.121 32 D CA -0.220 53.682 54.000 -0.164 0.000 0.853 32 D CB 0.895 41.527 40.800 -0.279 0.000 1.043 32 D HN 0.544 nan 8.370 nan 0.000 0.500 33 N N 1.900 120.502 118.700 -0.162 0.000 2.336 33 N HA -0.064 4.676 4.740 -0.000 0.000 0.189 33 N C 1.331 176.768 175.510 -0.122 0.000 1.113 33 N CA 0.317 53.285 53.050 -0.136 0.000 0.858 33 N CB 0.451 38.896 38.487 -0.070 0.000 0.970 33 N HN 0.534 nan 8.380 nan 0.000 0.471 34 T N -2.065 112.403 114.554 -0.142 0.000 3.081 34 T HA 0.155 4.505 4.350 -0.000 0.000 0.255 34 T C 0.793 175.376 174.700 -0.195 0.000 1.113 34 T CA 0.165 62.187 62.100 -0.129 0.000 1.082 34 T CB 0.251 69.056 68.868 -0.105 0.000 0.939 34 T HN -0.002 nan 8.240 nan 0.000 0.506 35 R N 1.078 121.381 120.500 -0.327 0.000 2.388 35 R HA 0.557 4.896 4.340 -0.000 0.000 0.314 35 R C 1.107 177.085 176.300 -0.537 0.000 0.959 35 R CA -0.182 55.543 56.100 -0.626 0.000 0.851 35 R CB 1.349 31.022 30.300 -1.045 0.000 1.168 35 R HN 0.353 nan 8.270 nan 0.000 0.472 36 G N 2.946 111.592 108.800 -0.256 0.000 2.614 36 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.303 36 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.303 36 G C 0.348 175.224 174.900 -0.040 0.000 1.270 36 G CA 0.195 45.272 45.100 -0.038 0.000 0.988 36 G HN 0.629 nan 8.290 nan 0.000 0.551 37 N N 3.188 121.895 118.700 0.011 0.000 2.434 37 N HA 0.390 5.130 4.740 -0.000 0.000 0.196 37 N C 1.025 176.618 175.510 0.138 0.000 1.183 37 N CA 1.736 54.826 53.050 0.067 0.000 0.849 37 N CB 0.020 38.557 38.487 0.083 0.000 0.992 37 N HN 1.884 nan 8.380 nan 0.000 0.460 38 G N 0.399 109.201 108.800 0.003 0.000 2.587 38 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.686 38 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.686 38 G C -1.151 173.690 174.900 -0.098 0.000 1.236 38 G CA -0.911 44.109 45.100 -0.133 0.000 0.820 38 G HN 0.102 nan 8.290 nan 0.000 0.645 39 I N 0.568 120.929 120.570 -0.347 0.000 2.418 39 I HA 0.556 4.726 4.170 -0.000 0.000 0.287 39 I C -0.557 175.431 176.117 -0.214 0.000 1.008 39 I CA -0.622 60.598 61.300 -0.134 0.000 1.104 39 I CB 1.474 39.317 38.000 -0.261 0.000 1.264 39 I HN 0.354 nan 8.210 nan 0.000 0.438 40 F N 3.331 123.390 119.950 0.182 0.000 2.507 40 F HA 0.499 5.027 4.527 0.000 0.000 0.325 40 F C 0.249 176.160 175.800 0.186 0.000 1.116 40 F CA -0.680 57.408 58.000 0.147 0.000 0.930 40 F CB 2.231 41.306 39.000 0.126 0.000 1.146 40 F HN 0.212 nan 8.300 nan 0.000 0.447 41 T N 2.551 117.221 114.554 0.193 0.000 2.812 41 T HA 0.508 4.858 4.350 -0.000 0.000 0.282 41 T C -1.200 173.569 174.700 0.115 0.000 0.990 41 T CA -0.652 61.577 62.100 0.215 0.000 0.960 41 T CB 0.658 69.588 68.868 0.103 0.000 0.948 41 T HN 0.242 nan 8.240 nan 0.000 0.438 42 Y N 0.903 121.389 120.300 0.310 0.000 2.528 42 Y HA 0.535 5.085 4.550 0.000 0.000 0.335 42 Y C 0.255 176.394 175.900 0.398 0.000 1.093 42 Y CA -1.436 56.860 58.100 0.327 0.000 1.134 42 Y CB 1.069 39.655 38.460 0.211 0.000 1.253 42 Y HN 0.463 nan 8.280 nan 0.000 0.478 43 D N 0.606 121.300 120.400 0.489 0.000 2.329 43 D HA 0.436 5.076 4.640 -0.000 0.000 0.232 43 D C 0.139 176.586 176.300 0.245 0.000 1.088 43 D CA -0.238 53.976 54.000 0.357 0.000 0.835 43 D CB 1.625 42.398 40.800 -0.046 0.000 1.078 43 D HN 0.665 nan 8.370 nan 0.000 0.495 44 A N 3.971 126.945 122.820 0.257 0.000 2.251 44 A HA 0.059 4.379 4.320 -0.000 0.000 0.209 44 A C 0.877 178.527 177.584 0.111 0.000 1.187 44 A CA 0.046 52.198 52.037 0.191 0.000 0.823 44 A CB -0.409 18.744 19.000 0.256 0.000 0.846 44 A HN 0.746 nan 8.150 nan 0.000 0.486 45 K N -1.869 118.564 120.400 0.055 0.000 3.071 45 K HA -0.290 4.030 4.320 -0.000 0.000 0.262 45 K C -0.455 176.109 176.600 -0.060 0.000 0.977 45 K CA 0.704 56.927 56.287 -0.107 0.000 0.721 45 K CB -2.183 30.284 32.500 -0.055 0.000 1.293 45 K HN 0.580 nan 8.250 nan 0.000 0.475 46 Y N -3.462 116.925 120.300 0.144 0.000 4.881 46 Y HA -0.354 4.196 4.550 -0.000 0.000 0.241 46 Y C 0.820 176.701 175.900 -0.032 0.000 0.985 46 Y CA 1.151 59.292 58.100 0.069 0.000 1.976 46 Y CB -1.536 36.961 38.460 0.062 0.000 1.528 46 Y HN 0.311 nan 8.280 nan 0.000 0.581 47 R N -0.147 120.395 120.500 0.071 0.000 2.705 47 R HA 0.654 4.994 4.340 -0.000 0.000 0.246 47 R C 1.381 177.572 176.300 -0.181 0.000 1.142 47 R CA 0.305 56.386 56.100 -0.031 0.000 1.114 47 R CB 0.257 30.561 30.300 0.007 0.000 1.256 47 R HN 0.214 nan 8.270 nan 0.000 0.536 48 T N -3.813 110.630 114.554 -0.185 0.000 3.044 48 T HA 0.040 4.390 4.350 -0.000 0.000 0.260 48 T C 0.573 175.315 174.700 0.070 0.000 1.019 48 T CA -0.382 61.583 62.100 -0.225 0.000 0.921 48 T CB -0.143 68.576 68.868 -0.248 0.000 1.053 48 T HN 0.607 nan 8.240 nan 0.000 0.533 49 T N 1.801 116.380 114.554 0.040 0.000 2.851 49 T HA 0.650 5.000 4.350 -0.000 0.000 0.298 49 T C -0.167 174.571 174.700 0.064 0.000 0.977 49 T CA -0.747 61.381 62.100 0.047 0.000 1.126 49 T CB 0.799 69.678 68.868 0.019 0.000 0.916 49 T HN 0.274 nan 8.240 nan 0.000 0.529 50 L N 4.489 125.731 121.223 0.030 0.000 2.333 50 L HA 0.463 4.803 4.340 -0.000 0.000 0.269 50 L C -1.047 175.761 176.870 -0.103 0.000 1.010 50 L CA -2.413 52.410 54.840 -0.029 0.000 0.818 50 L CB 2.329 44.354 42.059 -0.057 0.000 1.306 50 L HN 0.509 nan 8.230 nan 0.000 0.430 51 P HA 0.145 nan 4.420 nan 0.000 0.240 51 P C 0.554 177.786 177.300 -0.112 0.000 1.190 51 P CA 0.705 63.624 63.100 -0.301 0.000 0.781 51 P CB 1.032 32.248 31.700 -0.806 0.000 0.931 52 G N 0.753 109.542 108.800 -0.019 0.000 2.451 52 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.208 52 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.208 52 G C -0.720 174.303 174.900 0.205 0.000 1.248 52 G CA -0.129 45.034 45.100 0.106 0.000 0.989 52 G HN 0.523 nan 8.290 nan 0.000 0.559 53 S N -0.509 115.341 115.700 0.250 0.000 2.472 53 S HA 0.675 5.145 4.470 -0.000 0.000 0.303 53 S C -0.107 174.678 174.600 0.309 0.000 1.099 53 S CA -0.305 58.046 58.200 0.252 0.000 1.077 53 S CB 1.961 65.210 63.200 0.082 0.000 1.031 53 S HN 1.832 nan 8.310 nan 0.000 0.487 54 L N 4.219 125.575 121.223 0.222 0.000 2.540 54 L HA 0.141 4.481 4.340 -0.000 0.000 0.276 54 L C 0.169 177.139 176.870 0.166 0.000 1.212 54 L CA -0.058 54.743 54.840 -0.065 0.000 0.893 54 L CB -0.152 41.881 42.059 -0.044 0.000 1.138 54 L HN 0.871 nan 8.230 nan 0.000 0.491 55 W N 7.031 128.333 121.300 0.003 0.000 2.505 55 W HA 0.340 4.999 4.660 -0.000 0.000 0.332 55 W C -0.457 176.088 176.519 0.043 0.000 1.434 55 W CA -0.138 57.238 57.345 0.052 0.000 1.320 55 W CB 0.317 29.789 29.460 0.020 0.000 1.363 55 W HN 0.734 nan 8.180 nan 0.000 0.565 56 A N 5.215 127.929 122.820 -0.178 0.000 2.342 56 A HA 0.475 4.795 4.320 -0.000 0.000 0.323 56 A C -1.402 176.067 177.584 -0.192 0.000 1.125 56 A CA -0.570 51.219 52.037 -0.414 0.000 0.785 56 A CB 1.535 20.025 19.000 -0.849 0.000 1.221 56 A HN 0.595 nan 8.150 nan 0.000 0.463 57 D N 0.951 121.368 120.400 0.028 0.000 2.879 57 D HA 0.596 5.236 4.640 -0.000 0.000 0.236 57 D C 0.710 177.163 176.300 0.255 0.000 1.171 57 D CA 0.171 54.221 54.000 0.083 0.000 0.868 57 D CB 1.967 42.682 40.800 -0.143 0.000 1.598 57 D HN 0.472 nan 8.370 nan 0.000 0.497 58 A N 2.728 125.678 122.820 0.216 0.000 1.968 58 A HA -0.020 4.300 4.320 -0.000 0.000 0.217 58 A C 1.156 178.858 177.584 0.196 0.000 1.169 58 A CA 1.588 53.762 52.037 0.229 0.000 0.638 58 A CB -0.141 18.939 19.000 0.133 0.000 0.812 58 A HN 0.690 nan 8.150 nan 0.000 0.446 59 D N -3.885 116.510 120.400 -0.008 0.000 2.503 59 D HA 0.084 4.724 4.640 -0.000 0.000 0.218 59 D C 0.362 176.340 176.300 -0.536 0.000 1.183 59 D CA 0.129 54.031 54.000 -0.164 0.000 0.827 59 D CB -0.596 40.136 40.800 -0.113 0.000 1.034 59 D HN 0.135 nan 8.370 nan 0.000 0.510 60 N N 0.166 118.449 118.700 -0.695 0.000 2.800 60 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 60 N C -1.175 174.097 175.510 -0.397 0.000 1.078 60 N CA 0.795 53.433 53.050 -0.687 0.000 0.804 60 N CB -1.114 36.648 38.487 -1.208 0.000 1.135 60 N HN 0.546 nan 8.380 nan 0.000 0.565 61 Q N -0.389 119.089 119.800 -0.538 0.000 2.325 61 Q HA 0.402 4.742 4.340 -0.000 0.000 0.270 61 Q C -0.856 174.810 176.000 -0.556 0.000 1.020 61 Q CA -0.453 55.158 55.803 -0.319 0.000 0.785 61 Q CB 0.772 29.489 28.738 -0.034 0.000 1.259 61 Q HN 0.221 nan 8.270 nan 0.000 0.452 62 F N 2.284 121.952 119.950 -0.469 0.000 2.438 62 F HA 0.326 4.853 4.527 -0.000 0.000 0.315 62 F C -0.078 175.450 175.800 -0.453 0.000 1.258 62 F CA -0.449 57.344 58.000 -0.344 0.000 1.180 62 F CB 0.206 39.010 39.000 -0.328 0.000 1.412 62 F HN 0.544 nan 8.300 nan 0.000 0.544 63 F N 0.594 120.605 119.950 0.102 0.000 2.653 63 F HA 0.444 4.971 4.527 -0.000 0.000 0.304 63 F C 1.356 177.208 175.800 0.087 0.000 1.092 63 F CA -0.601 57.443 58.000 0.074 0.000 1.279 63 F CB -0.223 38.798 39.000 0.034 0.000 1.044 63 F HN 0.212 nan 8.300 nan 0.000 0.564 64 A N 0.210 123.179 122.820 0.249 0.000 2.371 64 A HA 0.389 4.709 4.320 -0.000 0.000 0.257 64 A C 1.551 179.280 177.584 0.243 0.000 1.089 64 A CA 0.335 52.511 52.037 0.233 0.000 0.794 64 A CB 0.286 19.431 19.000 0.242 0.000 1.029 64 A HN 0.331 nan 8.150 nan 0.000 0.488 65 S N 1.009 116.847 115.700 0.229 0.000 2.383 65 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 65 S C 1.655 176.437 174.600 0.304 0.000 1.030 65 S CA 1.892 60.227 58.200 0.225 0.000 1.002 65 S CB -0.752 62.569 63.200 0.202 0.000 0.829 65 S HN 0.830 nan 8.310 nan 0.000 0.467 66 Y N 2.880 123.328 120.300 0.246 0.000 2.352 66 Y HA -0.065 4.485 4.550 -0.000 0.000 0.292 66 Y C 1.448 177.663 175.900 0.524 0.000 1.136 66 Y CA 1.495 59.811 58.100 0.360 0.000 1.227 66 Y CB -0.343 38.262 38.460 0.242 0.000 0.991 66 Y HN 0.243 nan 8.280 nan 0.000 0.545 67 D N -0.357 120.293 120.400 0.417 0.000 2.234 67 D HA -0.066 4.574 4.640 -0.000 0.000 0.205 67 D C 2.319 178.553 176.300 -0.110 0.000 0.962 67 D CA 1.001 55.126 54.000 0.208 0.000 0.855 67 D CB -0.578 40.390 40.800 0.279 0.000 0.951 67 D HN 0.408 nan 8.370 nan 0.000 0.500 68 A N 2.050 124.858 122.820 -0.019 0.000 1.896 68 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 68 A C -0.148 177.314 177.584 -0.205 0.000 1.206 68 A CA 1.939 53.921 52.037 -0.092 0.000 0.647 68 A CB -1.720 17.279 19.000 -0.001 0.000 0.828 68 A HN 0.214 nan 8.150 nan 0.000 0.455 69 P HA -0.071 nan 4.420 nan 0.000 0.218 69 P C 1.659 178.712 177.300 -0.412 0.000 1.149 69 P CA 1.823 64.734 63.100 -0.315 0.000 0.817 69 P CB -0.114 31.341 31.700 -0.409 0.000 0.785 70 A N -0.662 121.809 122.820 -0.582 0.000 1.898 70 A HA -0.121 4.199 4.320 -0.000 0.000 0.216 70 A C 2.313 179.542 177.584 -0.592 0.000 1.181 70 A CA 1.512 53.110 52.037 -0.732 0.000 0.620 70 A CB -1.653 16.390 19.000 -1.597 0.000 0.819 70 A HN 0.000 nan 8.150 nan 0.000 0.442 71 V N 0.728 120.301 119.914 -0.569 0.000 2.287 71 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 71 V C 2.202 178.079 176.094 -0.363 0.000 1.053 71 V CA 2.447 64.455 62.300 -0.487 0.000 1.027 71 V CB -0.752 30.817 31.823 -0.424 0.000 0.646 71 V HN 0.499 nan 8.190 nan 0.000 0.447 72 D N 0.013 120.200 120.400 -0.356 0.000 2.149 72 D HA -0.061 4.579 4.640 -0.000 0.000 0.201 72 D C 2.222 178.368 176.300 -0.257 0.000 0.972 72 D CA 1.516 55.281 54.000 -0.393 0.000 0.835 72 D CB -0.306 40.360 40.800 -0.222 0.000 0.966 72 D HN 0.423 nan 8.370 nan 0.000 0.476 73 A N 0.231 122.903 122.820 -0.247 0.000 1.902 73 A HA -0.235 4.085 4.320 -0.000 0.000 0.217 73 A C 2.047 179.611 177.584 -0.034 0.000 1.181 73 A CA 1.828 53.742 52.037 -0.205 0.000 0.623 73 A CB -0.794 18.052 19.000 -0.256 0.000 0.818 73 A HN 0.271 nan 8.150 nan 0.000 0.443 74 H N -2.431 116.528 119.070 -0.184 0.000 2.326 74 H HA -0.140 4.416 4.556 -0.000 0.000 0.301 74 H C 1.859 177.113 175.328 -0.123 0.000 1.081 74 H CA 2.168 58.124 56.048 -0.154 0.000 1.334 74 H CB -0.411 29.193 29.762 -0.263 0.000 1.385 74 H HN 0.552 nan 8.280 nan 0.000 0.504 75 Y N -0.424 119.725 120.300 -0.252 0.000 2.163 75 Y HA -0.269 4.281 4.550 -0.000 0.000 0.288 75 Y C 1.643 177.425 175.900 -0.196 0.000 1.136 75 Y CA 1.665 59.577 58.100 -0.314 0.000 1.147 75 Y CB -0.424 37.757 38.460 -0.465 0.000 0.987 75 Y HN 0.233 nan 8.280 nan 0.000 0.509 76 Y N -0.467 119.883 120.300 0.084 0.000 2.373 76 Y HA -0.021 4.529 4.550 -0.000 0.000 0.293 76 Y C 2.501 178.403 175.900 0.003 0.000 1.129 76 Y CA 0.438 58.565 58.100 0.045 0.000 1.226 76 Y CB -1.232 37.266 38.460 0.063 0.000 1.000 76 Y HN 0.247 nan 8.280 nan 0.000 0.549 77 A N -0.017 122.876 122.820 0.121 0.000 1.930 77 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 77 A C 2.634 180.255 177.584 0.061 0.000 1.175 77 A CA 1.597 53.704 52.037 0.117 0.000 0.627 77 A CB -1.300 17.755 19.000 0.092 0.000 0.815 77 A HN 0.430 nan 8.150 nan 0.000 0.443 78 G N -0.484 108.255 108.800 -0.102 0.000 2.402 78 G HA2 -0.096 3.863 3.960 -0.000 0.000 0.216 78 G HA3 -0.096 3.863 3.960 -0.000 0.000 0.216 78 G C 1.491 176.380 174.900 -0.018 0.000 1.162 78 G CA 1.213 46.225 45.100 -0.148 0.000 0.777 78 G HN 0.303 nan 8.290 nan 0.000 0.539 79 V N 1.093 120.978 119.914 -0.048 0.000 2.343 79 V HA -0.178 3.942 4.120 -0.000 0.000 0.247 79 V C 3.147 179.369 176.094 0.214 0.000 1.051 79 V CA 2.320 64.679 62.300 0.099 0.000 1.036 79 V CB -0.909 31.006 31.823 0.152 0.000 0.654 79 V HN 0.384 nan 8.190 nan 0.000 0.451 80 T N -0.862 113.812 114.554 0.199 0.000 2.777 80 T HA -0.219 4.131 4.350 -0.000 0.000 0.266 80 T C 1.757 176.635 174.700 0.297 0.000 1.040 80 T CA 1.933 64.168 62.100 0.225 0.000 1.141 80 T CB -0.381 68.629 68.868 0.236 0.000 0.868 80 T HN 0.586 nan 8.240 nan 0.000 0.444 81 Y N 2.471 122.858 120.300 0.146 0.000 2.181 81 Y HA -0.187 4.363 4.550 -0.000 0.000 0.288 81 Y C 1.937 177.883 175.900 0.076 0.000 1.146 81 Y CA 1.464 59.634 58.100 0.116 0.000 1.164 81 Y CB -0.447 38.034 38.460 0.036 0.000 0.982 81 Y HN 0.118 nan 8.280 nan 0.000 0.515 82 D N -0.831 119.737 120.400 0.280 0.000 2.117 82 D HA -0.234 4.406 4.640 -0.000 0.000 0.197 82 D C 1.926 178.169 176.300 -0.096 0.000 0.987 82 D CA 1.685 55.782 54.000 0.163 0.000 0.829 82 D CB -0.888 40.066 40.800 0.257 0.000 0.961 82 D HN 0.519 nan 8.370 nan 0.000 0.460 83 Y N 0.546 120.629 120.300 -0.361 0.000 2.097 83 Y HA -0.333 4.217 4.550 -0.000 0.000 0.282 83 Y C 2.130 177.679 175.900 -0.584 0.000 1.152 83 Y CA 1.640 59.219 58.100 -0.868 0.000 1.136 83 Y CB -0.736 37.239 38.460 -0.808 0.000 0.975 83 Y HN -0.051 nan 8.280 nan 0.000 0.498 84 Y N 0.708 120.791 120.300 -0.363 0.000 2.224 84 Y HA -0.207 4.343 4.550 -0.000 0.000 0.289 84 Y C 2.681 178.295 175.900 -0.478 0.000 1.146 84 Y CA 2.059 59.910 58.100 -0.414 0.000 1.182 84 Y CB -0.495 37.817 38.460 -0.246 0.000 0.983 84 Y HN 0.174 nan 8.280 nan 0.000 0.524 85 K N -0.019 120.180 120.400 -0.334 0.000 2.031 85 K HA -0.136 4.184 4.320 -0.000 0.000 0.205 85 K C 1.656 178.095 176.600 -0.269 0.000 1.049 85 K CA 1.494 57.591 56.287 -0.317 0.000 0.939 85 K CB -0.046 32.252 32.500 -0.337 0.000 0.717 85 K HN 0.208 nan 8.250 nan 0.000 0.438 86 N N 0.267 118.799 118.700 -0.281 0.000 2.216 86 N HA -0.095 4.645 4.740 -0.000 0.000 0.183 86 N C 1.753 177.054 175.510 -0.348 0.000 1.017 86 N CA 1.057 53.968 53.050 -0.232 0.000 0.861 86 N CB 0.086 38.510 38.487 -0.105 0.000 0.986 86 N HN 0.047 nan 8.380 nan 0.000 0.428 87 V N 0.307 119.841 119.914 -0.633 0.000 2.685 87 V HA -0.018 4.102 4.120 -0.000 0.000 0.244 87 V C 1.194 176.740 176.094 -0.913 0.000 1.054 87 V CA 1.051 62.850 62.300 -0.834 0.000 1.076 87 V CB -0.239 30.782 31.823 -1.337 0.000 0.725 87 V HN 0.336 nan 8.190 nan 0.000 0.467 88 H N -0.298 118.416 119.070 -0.593 0.000 2.755 88 H HA 0.263 4.819 4.556 -0.000 0.000 0.273 88 H C 0.412 175.503 175.328 -0.395 0.000 1.055 88 H CA 0.040 55.720 56.048 -0.613 0.000 1.191 88 H CB 0.081 29.161 29.762 -1.136 0.000 1.536 88 H HN 0.463 nan 8.280 nan 0.000 0.529 89 N N 1.098 119.661 118.700 -0.228 0.000 2.735 89 N HA -0.215 4.525 4.740 -0.000 0.000 0.248 89 N C 0.060 175.502 175.510 -0.113 0.000 1.083 89 N CA 0.443 53.406 53.050 -0.145 0.000 0.703 89 N CB -1.022 37.410 38.487 -0.091 0.000 1.005 89 N HN 0.379 nan 8.380 nan 0.000 0.550 90 R N 0.855 121.269 120.500 -0.142 0.000 2.387 90 R HA 0.449 4.789 4.340 -0.000 0.000 0.314 90 R C -0.763 175.405 176.300 -0.221 0.000 0.958 90 R CA -0.655 55.375 56.100 -0.117 0.000 0.846 90 R CB 0.700 30.966 30.300 -0.055 0.000 1.147 90 R HN 0.167 nan 8.270 nan 0.000 0.447 91 L N 4.379 125.481 121.223 -0.201 0.000 2.282 91 L HA 0.210 4.550 4.340 -0.000 0.000 0.287 91 L C 0.471 177.186 176.870 -0.258 0.000 1.075 91 L CA 0.075 54.773 54.840 -0.237 0.000 0.839 91 L CB 0.834 42.830 42.059 -0.106 0.000 1.219 91 L HN 0.963 nan 8.230 nan 0.000 0.434 92 S N 1.895 117.372 115.700 -0.370 0.000 3.585 92 S HA -0.294 4.176 4.470 -0.000 0.000 0.638 92 S C 0.882 175.271 174.600 -0.353 0.000 2.340 92 S CA 1.067 59.115 58.200 -0.252 0.000 2.517 92 S CB -0.392 62.685 63.200 -0.205 0.000 0.329 92 S HN 0.712 nan 8.310 nan 0.000 1.795 93 Y N 0.986 121.112 120.300 -0.289 0.000 2.352 93 Y HA 0.143 4.693 4.550 -0.000 0.000 0.292 93 Y C 1.874 177.498 175.900 -0.459 0.000 1.136 93 Y CA 1.395 59.245 58.100 -0.418 0.000 1.227 93 Y CB -0.594 37.610 38.460 -0.427 0.000 0.991 93 Y HN 0.629 nan 8.280 nan 0.000 0.545 94 D N -0.578 119.395 120.400 -0.713 0.000 2.349 94 D HA 0.142 4.782 4.640 -0.000 0.000 0.214 94 D C 1.817 177.938 176.300 -0.298 0.000 1.063 94 D CA 0.548 54.159 54.000 -0.648 0.000 0.847 94 D CB -0.059 40.170 40.800 -0.951 0.000 0.933 94 D HN 0.530 nan 8.370 nan 0.000 0.513 95 G N 1.062 109.699 108.800 -0.273 0.000 2.179 95 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.260 95 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.260 95 G C 0.526 175.342 174.900 -0.139 0.000 0.977 95 G CA 0.337 45.340 45.100 -0.163 0.000 0.641 95 G HN 0.532 nan 8.290 nan 0.000 0.533 96 N N 0.479 119.072 118.700 -0.179 0.000 2.517 96 N HA 0.210 4.950 4.740 -0.000 0.000 0.285 96 N C 0.496 175.934 175.510 -0.121 0.000 1.528 96 N CA 0.274 53.252 53.050 -0.120 0.000 0.892 96 N CB -0.617 37.815 38.487 -0.091 0.000 1.356 96 N HN 0.412 nan 8.380 nan 0.000 0.495 97 N N -0.413 118.211 118.700 -0.128 0.000 2.735 97 N HA -0.217 4.523 4.740 -0.000 0.000 0.248 97 N C -0.592 174.852 175.510 -0.110 0.000 1.083 97 N CA 0.387 53.405 53.050 -0.053 0.000 0.703 97 N CB -0.721 37.776 38.487 0.018 0.000 1.005 97 N HN 0.426 nan 8.380 nan 0.000 0.550 98 A N 0.327 122.966 122.820 -0.303 0.000 2.531 98 A HA 0.499 4.819 4.320 -0.000 0.000 0.236 98 A C 0.994 178.490 177.584 -0.146 0.000 1.062 98 A CA 0.480 52.325 52.037 -0.320 0.000 0.760 98 A CB 0.316 18.881 19.000 -0.726 0.000 0.995 98 A HN 0.516 nan 8.150 nan 0.000 0.501 99 A N 2.149 125.003 122.820 0.057 0.000 2.498 99 A HA 0.478 4.798 4.320 -0.000 0.000 0.239 99 A C 0.104 177.906 177.584 0.363 0.000 1.068 99 A CA 0.032 52.214 52.037 0.242 0.000 0.766 99 A CB -0.198 18.972 19.000 0.282 0.000 1.003 99 A HN 0.729 nan 8.150 nan 0.000 0.497 100 I N 2.604 123.425 120.570 0.419 0.000 2.321 100 I HA 0.344 4.514 4.170 -0.000 0.000 0.291 100 I C 0.315 176.722 176.117 0.484 0.000 0.998 100 I CA -0.097 61.494 61.300 0.485 0.000 1.227 100 I CB 1.183 39.410 38.000 0.378 0.000 1.368 100 I HN 0.682 nan 8.210 nan 0.000 0.466 101 R N 4.333 125.101 120.500 0.447 0.000 2.599 101 R HA 0.692 5.032 4.340 -0.000 0.000 0.295 101 R C -1.112 175.399 176.300 0.352 0.000 0.963 101 R CA -0.672 55.696 56.100 0.447 0.000 0.883 101 R CB 2.328 32.822 30.300 0.323 0.000 1.171 101 R HN 0.510 nan 8.270 nan 0.000 0.450 102 S N 0.572 116.522 115.700 0.417 0.000 2.536 102 S HA 0.490 4.960 4.470 -0.000 0.000 0.287 102 S C -0.939 173.882 174.600 0.369 0.000 1.101 102 S CA -0.775 57.632 58.200 0.344 0.000 0.950 102 S CB 2.213 65.666 63.200 0.421 0.000 1.056 102 S HN 0.464 nan 8.310 nan 0.000 0.481 103 S N 1.672 117.510 115.700 0.230 0.000 2.502 103 S HA 0.736 5.206 4.470 -0.000 0.000 0.304 103 S C -0.097 174.653 174.600 0.250 0.000 1.097 103 S CA -0.754 57.594 58.200 0.248 0.000 1.045 103 S CB 1.404 64.671 63.200 0.112 0.000 1.019 103 S HN 0.684 nan 8.310 nan 0.000 0.481 104 V N 0.225 120.294 119.914 0.259 0.000 3.166 104 V HA 0.675 4.795 4.120 -0.000 0.000 0.317 104 V C 0.016 176.224 176.094 0.189 0.000 1.136 104 V CA -0.784 61.606 62.300 0.150 0.000 1.035 104 V CB 0.756 32.518 31.823 -0.103 0.000 1.110 104 V HN 0.986 nan 8.190 nan 0.000 0.450 105 H N -1.358 117.836 119.070 0.207 0.000 2.839 105 H HA -0.208 4.348 4.556 -0.000 0.000 0.298 105 H C -0.534 174.951 175.328 0.262 0.000 1.224 105 H CA 1.158 57.320 56.048 0.190 0.000 1.144 105 H CB -1.700 28.031 29.762 -0.053 0.000 1.372 105 H HN 0.939 nan 8.280 nan 0.000 0.408 106 Y N 1.132 121.574 120.300 0.235 0.000 2.402 106 Y HA 0.337 4.887 4.550 -0.000 0.000 0.333 106 Y C 1.142 177.126 175.900 0.140 0.000 1.076 106 Y CA 1.146 59.323 58.100 0.129 0.000 1.299 106 Y CB 0.649 39.117 38.460 0.013 0.000 1.197 106 Y HN 0.509 nan 8.280 nan 0.000 0.517 107 S N 3.533 119.005 115.700 -0.380 0.000 3.307 107 S HA -0.266 4.204 4.470 -0.000 0.000 0.634 107 S C -0.962 173.689 174.600 0.084 0.000 2.711 107 S CA 0.881 58.914 58.200 -0.278 0.000 2.940 107 S CB -0.614 62.268 63.200 -0.530 0.000 0.331 107 S HN 0.877 nan 8.310 nan 0.000 1.766 108 Q N 0.298 120.137 119.800 0.064 0.000 2.330 108 Q HA 0.515 4.855 4.340 -0.000 0.000 0.269 108 Q C 0.603 176.682 176.000 0.131 0.000 1.022 108 Q CA -0.088 55.755 55.803 0.066 0.000 0.796 108 Q CB 1.539 30.257 28.738 -0.034 0.000 1.271 108 Q HN 1.716 nan 8.270 nan 0.000 0.450 109 G N 2.000 110.892 108.800 0.154 0.000 2.305 109 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.287 109 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.287 109 G C -0.592 174.453 174.900 0.241 0.000 1.036 109 G CA 0.300 45.502 45.100 0.170 0.000 0.887 109 G HN 0.622 nan 8.290 nan 0.000 0.505 110 Y N 1.164 121.558 120.300 0.157 0.000 2.486 110 Y HA 0.384 4.934 4.550 -0.000 0.000 0.348 110 Y C 0.620 176.620 175.900 0.167 0.000 1.000 110 Y CA -1.286 56.923 58.100 0.181 0.000 1.253 110 Y CB 0.477 39.095 38.460 0.264 0.000 1.140 110 Y HN 0.162 nan 8.280 nan 0.000 0.526 111 N N 5.812 124.388 118.700 -0.207 0.000 3.250 111 N HA 0.063 4.803 4.740 -0.000 0.000 0.307 111 N C -0.928 174.277 175.510 -0.508 0.000 1.355 111 N CA 0.068 53.018 53.050 -0.167 0.000 1.192 111 N CB -0.465 38.123 38.487 0.168 0.000 1.478 111 N HN 0.672 nan 8.380 nan 0.000 0.543 112 N N -0.432 117.887 118.700 -0.635 0.000 3.185 112 N HA 0.641 5.381 4.740 -0.000 0.000 0.238 112 N C -2.056 173.418 175.510 -0.060 0.000 1.451 112 N CA -0.592 52.178 53.050 -0.467 0.000 0.888 112 N CB 1.307 39.462 38.487 -0.554 0.000 1.413 112 N HN 0.083 nan 8.380 nan 0.000 0.511 113 A N 0.390 123.246 122.820 0.061 0.000 2.572 113 A HA 0.837 5.157 4.320 -0.000 0.000 0.295 113 A C -1.769 175.908 177.584 0.155 0.000 1.072 113 A CA -0.495 51.553 52.037 0.018 0.000 0.691 113 A CB 0.596 19.581 19.000 -0.025 0.000 1.291 113 A HN 0.893 nan 8.150 nan 0.000 0.404 114 F N -1.774 118.075 119.950 -0.167 0.000 2.807 114 F HA 0.713 5.240 4.527 -0.000 0.000 0.316 114 F C -1.390 174.378 175.800 -0.055 0.000 1.162 114 F CA -1.350 56.614 58.000 -0.059 0.000 0.910 114 F CB 0.989 39.948 39.000 -0.068 0.000 1.314 114 F HN 0.821 nan 8.300 nan 0.000 0.454 115 W N 4.627 125.952 121.300 0.041 0.000 2.429 115 W HA 0.346 5.006 4.660 0.000 0.000 0.314 115 W C -0.685 175.860 176.519 0.042 0.000 1.062 115 W CA -0.677 56.633 57.345 -0.058 0.000 1.211 115 W CB 1.844 31.292 29.460 -0.019 0.000 1.305 115 W HN 0.833 nan 8.180 nan 0.000 0.476 116 N N 4.072 122.408 118.700 -0.607 0.000 2.251 116 N HA 0.140 4.880 4.740 -0.000 0.000 0.217 116 N C 1.041 176.151 175.510 -0.667 0.000 1.124 116 N CA 0.427 53.231 53.050 -0.410 0.000 0.843 116 N CB 0.266 38.659 38.487 -0.157 0.000 1.024 116 N HN 0.806 nan 8.380 nan 0.000 0.501 117 G N -1.074 106.946 108.800 -1.300 0.000 2.217 117 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.246 117 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.246 117 G C 0.759 175.270 174.900 -0.648 0.000 0.990 117 G CA 0.415 45.123 45.100 -0.654 0.000 0.627 117 G HN 0.446 nan 8.290 nan 0.000 0.522 118 S N -0.616 114.456 115.700 -1.045 0.000 2.691 118 S HA 0.361 4.831 4.470 -0.000 0.000 0.258 118 S C 0.374 174.546 174.600 -0.714 0.000 1.078 118 S CA 1.035 58.874 58.200 -0.601 0.000 1.000 118 S CB 0.796 63.808 63.200 -0.315 0.000 0.942 118 S HN 1.222 nan 8.310 nan 0.000 0.521 119 Q N -0.228 118.935 119.800 -1.061 0.000 2.738 119 Q HA 0.606 4.946 4.340 -0.000 0.000 0.301 119 Q C -1.650 174.117 176.000 -0.388 0.000 0.901 119 Q CA -0.928 54.588 55.803 -0.479 0.000 0.756 119 Q CB 0.870 29.457 28.738 -0.251 0.000 1.463 119 Q HN 0.074 nan 8.270 nan 0.000 0.432 120 M N 1.203 120.783 119.600 -0.034 0.000 2.367 120 M HA 0.636 5.116 4.480 -0.000 0.000 0.339 120 M C -1.060 174.959 176.300 -0.469 0.000 1.177 120 M CA -0.938 54.265 55.300 -0.160 0.000 1.068 120 M CB 1.983 34.608 32.600 0.042 0.000 1.602 120 M HN 0.478 nan 8.290 nan 0.000 0.457 121 V N 2.612 121.970 119.914 -0.927 0.000 2.638 121 V HA 0.474 4.594 4.120 -0.000 0.000 0.306 121 V C -1.581 173.921 176.094 -0.986 0.000 1.052 121 V CA -0.780 60.927 62.300 -0.987 0.000 0.885 121 V CB 1.877 32.717 31.823 -1.639 0.000 0.999 121 V HN 0.652 nan 8.190 nan 0.000 0.424 122 Y N 1.805 121.998 120.300 -0.179 0.000 2.361 122 Y HA 0.733 5.283 4.550 0.000 0.000 0.337 122 Y C 0.761 176.759 175.900 0.164 0.000 0.965 122 Y CA -0.462 57.633 58.100 -0.009 0.000 1.091 122 Y CB 2.245 40.700 38.460 -0.009 0.000 1.182 122 Y HN 0.767 nan 8.280 nan 0.000 0.450 123 G N 0.920 109.984 108.800 0.441 0.000 2.547 123 G HA2 0.174 4.134 3.960 -0.000 0.000 0.291 123 G HA3 0.174 4.134 3.960 -0.000 0.000 0.291 123 G C 0.011 175.115 174.900 0.340 0.000 1.211 123 G CA -0.482 44.944 45.100 0.544 0.000 0.950 123 G HN 0.656 nan 8.290 nan 0.000 0.504 124 D N -0.466 120.141 120.400 0.345 0.000 2.354 124 D HA 0.237 4.877 4.640 -0.000 0.000 0.209 124 D C 1.569 178.011 176.300 0.237 0.000 1.015 124 D CA 1.228 55.395 54.000 0.279 0.000 0.867 124 D CB 0.397 41.416 40.800 0.366 0.000 0.933 124 D HN 0.898 nan 8.370 nan 0.000 0.520 125 G N 2.110 111.051 108.800 0.235 0.000 2.829 125 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.628 125 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.628 125 G C 0.109 175.130 174.900 0.203 0.000 1.412 125 G CA 0.047 45.287 45.100 0.234 0.000 0.864 125 G HN 0.188 nan 8.290 nan 0.000 0.544 126 D N -0.866 119.642 120.400 0.180 0.000 2.349 126 D HA 0.406 5.046 4.640 -0.000 0.000 0.214 126 D C 1.863 178.218 176.300 0.092 0.000 1.063 126 D CA 1.163 55.236 54.000 0.122 0.000 0.847 126 D CB -0.034 40.825 40.800 0.098 0.000 0.933 126 D HN 2.197 nan 8.370 nan 0.000 0.513 127 G N -0.204 108.659 108.800 0.104 0.000 2.199 127 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 127 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 127 G C 1.142 176.056 174.900 0.023 0.000 0.982 127 G CA 0.524 45.666 45.100 0.070 0.000 0.632 127 G HN 0.347 nan 8.290 nan 0.000 0.529 128 Q N -0.960 118.842 119.800 0.003 0.000 2.606 128 Q HA 0.144 4.484 4.340 -0.000 0.000 0.215 128 Q C 2.541 178.452 176.000 -0.149 0.000 0.908 128 Q CA 1.603 57.371 55.803 -0.058 0.000 0.908 128 Q CB -0.395 28.317 28.738 -0.043 0.000 1.120 128 Q HN 0.434 nan 8.270 nan 0.000 0.628 129 T N 0.363 114.836 114.554 -0.135 0.000 2.937 129 T HA 0.123 4.472 4.350 -0.000 0.000 0.260 129 T C 0.041 174.441 174.700 -0.499 0.000 1.051 129 T CA 0.920 62.824 62.100 -0.327 0.000 1.141 129 T CB 0.100 68.889 68.868 -0.131 0.000 0.879 129 T HN -0.067 nan 8.240 nan 0.000 0.459 130 F N -0.093 119.856 119.950 -0.002 0.000 2.613 130 F HA 0.575 5.102 4.527 -0.000 0.000 0.310 130 F C -0.419 175.411 175.800 0.051 0.000 1.085 130 F CA -1.924 56.107 58.000 0.051 0.000 0.945 130 F CB 1.535 40.589 39.000 0.090 0.000 1.298 130 F HN -0.062 nan 8.300 nan 0.000 0.455 131 I N -0.891 119.861 120.570 0.304 0.000 3.100 131 I HA 0.688 4.858 4.170 -0.000 0.000 0.312 131 I C -2.700 173.538 176.117 0.201 0.000 1.063 131 I CA -3.041 58.376 61.300 0.195 0.000 1.031 131 I CB 1.476 39.556 38.000 0.133 0.000 1.243 131 I HN 0.231 nan 8.210 nan 0.000 0.483 132 P HA -0.038 nan 4.420 nan 0.000 0.255 132 P C 0.368 177.719 177.300 0.084 0.000 1.151 132 P CA 0.373 63.538 63.100 0.109 0.000 0.767 132 P CB 0.206 31.939 31.700 0.054 0.000 0.736 133 L N 3.421 124.697 121.223 0.088 0.000 2.261 133 L HA -0.203 4.137 4.340 -0.000 0.000 0.216 133 L C 2.163 179.049 176.870 0.028 0.000 1.114 133 L CA 2.047 56.931 54.840 0.073 0.000 0.777 133 L CB -1.062 41.034 42.059 0.061 0.000 0.910 133 L HN 0.371 nan 8.230 nan 0.000 0.440 134 S N -1.328 114.278 115.700 -0.156 0.000 2.555 134 S HA -0.015 4.455 4.470 -0.000 0.000 0.230 134 S C 1.969 176.535 174.600 -0.057 0.000 0.978 134 S CA 0.498 58.454 58.200 -0.406 0.000 0.934 134 S CB -0.685 62.089 63.200 -0.710 0.000 0.766 134 S HN 0.405 nan 8.310 nan 0.000 0.533 135 G N 1.036 109.844 108.800 0.013 0.000 2.679 135 G HA2 0.359 4.319 3.960 -0.000 0.000 0.212 135 G HA3 0.359 4.319 3.960 -0.000 0.000 0.212 135 G C 0.506 175.463 174.900 0.095 0.000 1.137 135 G CA 0.138 45.302 45.100 0.106 0.000 0.787 135 G HN 0.677 nan 8.290 nan 0.000 0.534 136 G N -0.122 108.685 108.800 0.011 0.000 2.384 136 G HA2 0.435 4.395 3.960 -0.000 0.000 0.316 136 G HA3 0.435 4.395 3.960 -0.000 0.000 0.316 136 G C 0.643 175.395 174.900 -0.246 0.000 1.160 136 G CA -0.685 44.365 45.100 -0.084 0.000 0.936 136 G HN 0.123 nan 8.290 nan 0.000 0.455 137 I N 1.874 122.126 120.570 -0.531 0.000 2.361 137 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 137 I C 2.187 178.146 176.117 -0.263 0.000 1.133 137 I CA 1.664 62.557 61.300 -0.678 0.000 1.413 137 I CB 0.224 37.737 38.000 -0.813 0.000 1.073 137 I HN 0.593 nan 8.210 nan 0.000 0.424 138 D N 0.118 120.412 120.400 -0.178 0.000 2.224 138 D HA -0.145 4.495 4.640 -0.000 0.000 0.205 138 D C 2.021 178.336 176.300 0.025 0.000 0.965 138 D CA 1.006 54.961 54.000 -0.075 0.000 0.852 138 D CB -0.795 39.960 40.800 -0.076 0.000 0.947 138 D HN 0.289 nan 8.370 nan 0.000 0.494 139 V N 0.575 120.500 119.914 0.019 0.000 2.323 139 V HA -0.186 3.934 4.120 -0.000 0.000 0.244 139 V C 2.790 179.012 176.094 0.212 0.000 1.041 139 V CA 1.134 63.490 62.300 0.094 0.000 1.025 139 V CB -0.367 31.507 31.823 0.084 0.000 0.656 139 V HN 0.122 nan 8.190 nan 0.000 0.451 140 V N 0.545 120.566 119.914 0.177 0.000 2.287 140 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 140 V C 2.722 178.953 176.094 0.227 0.000 1.053 140 V CA 2.179 64.641 62.300 0.270 0.000 1.027 140 V CB -1.165 30.771 31.823 0.188 0.000 0.646 140 V HN 0.557 nan 8.190 nan 0.000 0.447 141 A N -0.779 122.123 122.820 0.138 0.000 1.969 141 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 141 A C 2.069 179.740 177.584 0.144 0.000 1.169 141 A CA 2.101 54.213 52.037 0.125 0.000 0.635 141 A CB -0.844 18.174 19.000 0.030 0.000 0.810 141 A HN 0.789 nan 8.150 nan 0.000 0.445 142 H N -0.196 118.909 119.070 0.058 0.000 2.321 142 H HA -0.121 4.435 4.556 -0.000 0.000 0.300 142 H C 1.962 177.290 175.328 -0.001 0.000 1.087 142 H CA 1.927 57.988 56.048 0.022 0.000 1.319 142 H CB 0.128 29.924 29.762 0.056 0.000 1.379 142 H HN 0.380 nan 8.280 nan 0.000 0.501 143 E N 0.344 120.731 120.200 0.311 0.000 2.047 143 E HA -0.134 4.216 4.350 -0.000 0.000 0.191 143 E C 2.333 178.979 176.600 0.075 0.000 0.987 143 E CA 0.642 57.221 56.400 0.298 0.000 0.799 143 E CB -0.547 29.315 29.700 0.270 0.000 0.752 143 E HN 0.401 nan 8.360 nan 0.000 0.449 144 L N 1.243 122.494 121.223 0.046 0.000 2.201 144 L HA -0.074 4.266 4.340 -0.000 0.000 0.212 144 L C 2.045 178.772 176.870 -0.239 0.000 1.105 144 L CA 1.615 56.390 54.840 -0.108 0.000 0.775 144 L CB -0.740 41.360 42.059 0.068 0.000 0.913 144 L HN 0.038 nan 8.230 nan 0.000 0.440 145 T N -1.763 112.714 114.554 -0.128 0.000 2.915 145 T HA -0.143 4.207 4.350 -0.000 0.000 0.269 145 T C 1.701 176.237 174.700 -0.274 0.000 1.071 145 T CA 1.044 63.050 62.100 -0.157 0.000 1.132 145 T CB -0.339 68.513 68.868 -0.027 0.000 0.878 145 T HN 0.404 nan 8.240 nan 0.000 0.479 146 H N 1.005 119.902 119.070 -0.289 0.000 2.421 146 H HA 0.123 4.679 4.556 0.000 0.000 0.298 146 H C 2.528 177.497 175.328 -0.598 0.000 1.087 146 H CA 1.236 57.098 56.048 -0.311 0.000 1.330 146 H CB -0.437 29.221 29.762 -0.174 0.000 1.388 146 H HN 0.403 nan 8.280 nan 0.000 0.526 147 A N 0.433 122.654 122.820 -0.998 0.000 1.898 147 A HA -0.095 4.225 4.320 -0.000 0.000 0.216 147 A C 2.833 180.185 177.584 -0.387 0.000 1.181 147 A CA 1.428 52.692 52.037 -1.288 0.000 0.620 147 A CB -0.771 16.962 19.000 -2.112 0.000 0.819 147 A HN 0.211 nan 8.150 nan 0.000 0.442 148 V N -0.233 119.477 119.914 -0.341 0.000 2.295 148 V HA -0.239 3.881 4.120 -0.000 0.000 0.246 148 V C 2.742 178.782 176.094 -0.089 0.000 1.049 148 V CA 2.513 64.685 62.300 -0.213 0.000 1.024 148 V CB -1.294 30.288 31.823 -0.402 0.000 0.648 148 V HN 0.596 nan 8.190 nan 0.000 0.447 149 T N -0.541 113.960 114.554 -0.088 0.000 2.746 149 T HA -0.198 4.152 4.350 -0.000 0.000 0.267 149 T C 1.661 176.376 174.700 0.025 0.000 1.039 149 T CA 1.672 63.767 62.100 -0.009 0.000 1.142 149 T CB -0.408 68.491 68.868 0.052 0.000 0.866 149 T HN 0.449 nan 8.240 nan 0.000 0.444 150 D N 0.187 120.605 120.400 0.030 0.000 2.149 150 D HA -0.064 4.576 4.640 -0.000 0.000 0.198 150 D C 1.369 177.640 176.300 -0.049 0.000 0.990 150 D CA 1.117 55.132 54.000 0.025 0.000 0.839 150 D CB -0.241 40.614 40.800 0.092 0.000 0.948 150 D HN 0.484 nan 8.370 nan 0.000 0.460 151 Y N -0.163 120.140 120.300 0.005 0.000 2.490 151 Y HA 0.051 4.601 4.550 -0.000 0.000 0.281 151 Y C 1.988 177.873 175.900 -0.025 0.000 1.174 151 Y CA 0.654 58.766 58.100 0.018 0.000 1.295 151 Y CB 0.199 38.690 38.460 0.052 0.000 1.062 151 Y HN 0.037 nan 8.280 nan 0.000 0.522 152 T N -4.608 109.980 114.554 0.056 0.000 3.066 152 T HA 0.336 4.686 4.350 -0.000 0.000 0.176 152 T C 2.147 176.831 174.700 -0.026 0.000 0.826 152 T CA 0.368 62.459 62.100 -0.015 0.000 1.280 152 T CB -0.761 68.056 68.868 -0.086 0.000 2.214 152 T HN -0.092 nan 8.240 nan 0.000 0.399 153 A N 1.126 123.929 122.820 -0.028 0.000 1.940 153 A HA 0.371 4.691 4.320 -0.000 0.000 0.219 153 A C 2.215 179.806 177.584 0.013 0.000 1.176 153 A CA 1.880 53.913 52.037 -0.006 0.000 0.631 153 A CB -1.769 17.239 19.000 0.013 0.000 0.814 153 A HN 2.050 nan 8.150 nan 0.000 0.446 154 G N -1.292 107.520 108.800 0.020 0.000 2.221 154 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.265 154 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.265 154 G C 0.052 174.986 174.900 0.056 0.000 1.041 154 G CA 0.239 45.354 45.100 0.025 0.000 0.807 154 G HN 0.562 nan 8.290 nan 0.000 0.502 155 L N 0.136 121.409 121.223 0.084 0.000 2.667 155 L HA 0.085 4.425 4.340 -0.000 0.000 0.278 155 L C 1.561 178.513 176.870 0.137 0.000 1.217 155 L CA 0.065 54.973 54.840 0.112 0.000 0.935 155 L CB 0.215 42.360 42.059 0.144 0.000 1.193 155 L HN 0.200 nan 8.230 nan 0.000 0.493 156 I N 3.604 124.242 120.570 0.113 0.000 2.710 156 I HA -0.156 4.014 4.170 -0.000 0.000 0.286 156 I C 0.279 176.501 176.117 0.176 0.000 1.181 156 I CA 0.104 61.478 61.300 0.124 0.000 1.430 156 I CB 0.116 38.163 38.000 0.080 0.000 1.367 156 I HN 0.453 nan 8.210 nan 0.000 0.577 157 Y N 6.680 127.003 120.300 0.039 0.000 2.889 157 Y HA 0.163 4.713 4.550 -0.000 0.000 0.367 157 Y C 0.319 176.241 175.900 0.037 0.000 1.197 157 Y CA 0.314 58.436 58.100 0.037 0.000 1.993 157 Y CB -0.357 38.114 38.460 0.017 0.000 2.112 157 Y HN 0.513 nan 8.280 nan 0.000 0.413 158 Q N 1.853 121.634 119.800 -0.031 0.000 2.426 158 Q HA 0.260 4.600 4.340 -0.000 0.000 0.278 158 Q C -0.391 175.583 176.000 -0.043 0.000 1.007 158 Q CA -0.716 55.059 55.803 -0.046 0.000 0.850 158 Q CB 1.116 29.862 28.738 0.014 0.000 1.427 158 Q HN 0.500 nan 8.270 nan 0.000 0.391 159 N N 1.297 119.968 118.700 -0.049 0.000 1.202 159 N HA -0.309 4.431 4.740 -0.000 0.000 0.108 159 N C 0.470 175.951 175.510 -0.048 0.000 0.816 159 N CA 1.710 54.729 53.050 -0.051 0.000 0.848 159 N CB -0.651 37.804 38.487 -0.052 0.000 0.972 159 N HN 0.826 nan 8.380 nan 0.000 0.645 160 E N 0.476 120.623 120.200 -0.088 0.000 2.110 160 E HA -0.059 4.291 4.350 -0.000 0.000 0.193 160 E C 1.830 178.520 176.600 0.151 0.000 0.988 160 E CA 1.522 57.864 56.400 -0.095 0.000 0.804 160 E CB -0.130 29.386 29.700 -0.308 0.000 0.745 160 E HN 0.421 nan 8.360 nan 0.000 0.458 161 S N 0.157 115.915 115.700 0.097 0.000 2.382 161 S HA -0.123 4.347 4.470 -0.000 0.000 0.228 161 S C 2.013 176.691 174.600 0.130 0.000 1.027 161 S CA 1.052 59.330 58.200 0.129 0.000 0.991 161 S CB -0.349 62.904 63.200 0.088 0.000 0.823 161 S HN 0.466 nan 8.310 nan 0.000 0.469 162 G N 1.097 109.926 108.800 0.048 0.000 2.403 162 G HA2 0.046 4.006 3.960 -0.000 0.000 0.216 162 G HA3 0.046 4.006 3.960 -0.000 0.000 0.216 162 G C 1.515 176.389 174.900 -0.042 0.000 1.154 162 G CA 0.740 45.796 45.100 -0.074 0.000 0.784 162 G HN 0.563 nan 8.290 nan 0.000 0.538 163 A N 0.729 123.598 122.820 0.082 0.000 1.930 163 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 163 A C 2.354 180.083 177.584 0.240 0.000 1.175 163 A CA 1.063 53.216 52.037 0.193 0.000 0.627 163 A CB -0.289 18.958 19.000 0.411 0.000 0.815 163 A HN 0.376 nan 8.150 nan 0.000 0.443 164 I N -0.122 120.624 120.570 0.293 0.000 2.252 164 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 164 I C 2.499 178.737 176.117 0.202 0.000 1.102 164 I CA 1.241 62.677 61.300 0.226 0.000 1.385 164 I CB -0.440 37.703 38.000 0.239 0.000 1.064 164 I HN 0.398 nan 8.210 nan 0.000 0.414 165 N N 1.088 119.915 118.700 0.211 0.000 2.061 165 N HA -0.239 4.501 4.740 -0.000 0.000 0.193 165 N C 1.781 177.443 175.510 0.254 0.000 1.030 165 N CA 1.682 54.886 53.050 0.257 0.000 0.856 165 N CB -0.062 38.639 38.487 0.357 0.000 1.023 165 N HN 0.250 nan 8.380 nan 0.000 0.424 166 E N 0.618 120.966 120.200 0.246 0.000 2.051 166 E HA -0.072 4.278 4.350 -0.000 0.000 0.192 166 E C 1.878 178.568 176.600 0.150 0.000 0.991 166 E CA 1.017 57.556 56.400 0.231 0.000 0.799 166 E CB -0.502 29.274 29.700 0.126 0.000 0.748 166 E HN 0.464 nan 8.360 nan 0.000 0.449 167 A N 1.421 124.323 122.820 0.136 0.000 1.902 167 A HA -0.161 4.159 4.320 -0.000 0.000 0.217 167 A C 2.182 179.809 177.584 0.071 0.000 1.181 167 A CA 1.052 53.149 52.037 0.100 0.000 0.623 167 A CB -0.458 18.591 19.000 0.081 0.000 0.818 167 A HN 0.154 nan 8.150 nan 0.000 0.443 168 I N 0.139 120.783 120.570 0.123 0.000 2.208 168 I HA -0.174 3.996 4.170 -0.000 0.000 0.245 168 I C 2.526 178.723 176.117 0.133 0.000 1.097 168 I CA 1.699 63.115 61.300 0.193 0.000 1.363 168 I CB -1.451 36.713 38.000 0.273 0.000 1.051 168 I HN 0.224 nan 8.210 nan 0.000 0.413 169 S N 0.410 116.045 115.700 -0.107 0.000 2.383 169 S HA -0.144 4.326 4.470 -0.000 0.000 0.227 169 S C 1.558 176.076 174.600 -0.136 0.000 1.026 169 S CA 1.073 59.032 58.200 -0.401 0.000 0.981 169 S CB -0.099 62.258 63.200 -1.404 0.000 0.818 169 S HN 0.423 nan 8.310 nan 0.000 0.472 170 D N 1.331 121.758 120.400 0.046 0.000 2.123 170 D HA 0.045 4.685 4.640 -0.000 0.000 0.200 170 D C 1.834 178.153 176.300 0.032 0.000 0.976 170 D CA 0.656 54.755 54.000 0.165 0.000 0.831 170 D CB -0.267 40.638 40.800 0.175 0.000 0.974 170 D HN 0.341 nan 8.370 nan 0.000 0.469 171 I N 0.027 120.561 120.570 -0.059 0.000 2.142 171 I HA -0.274 3.896 4.170 -0.000 0.000 0.240 171 I C 1.994 177.918 176.117 -0.322 0.000 1.078 171 I CA 1.019 62.176 61.300 -0.238 0.000 1.343 171 I CB -0.240 37.475 38.000 -0.475 0.000 1.046 171 I HN -0.097 nan 8.210 nan 0.000 0.405 172 F N 0.817 120.737 119.950 -0.049 0.000 2.407 172 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 172 F C 2.438 178.132 175.800 -0.177 0.000 1.097 172 F CA 1.078 59.021 58.000 -0.095 0.000 1.422 172 F CB -1.094 37.923 39.000 0.027 0.000 1.067 172 F HN 0.004 nan 8.300 nan 0.000 0.539 173 G N -0.880 107.942 108.800 0.037 0.000 2.418 173 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 173 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 173 G C 1.771 176.615 174.900 -0.093 0.000 1.158 173 G CA 1.452 46.554 45.100 0.004 0.000 0.771 173 G HN 0.275 nan 8.290 nan 0.000 0.545 174 T N 1.231 115.717 114.554 -0.114 0.000 2.857 174 T HA 0.043 4.393 4.350 -0.000 0.000 0.266 174 T C 2.416 177.018 174.700 -0.164 0.000 1.048 174 T CA 0.565 62.557 62.100 -0.179 0.000 1.139 174 T CB -0.150 68.580 68.868 -0.231 0.000 0.874 174 T HN 0.128 nan 8.240 nan 0.000 0.455 175 L N 0.755 121.846 121.223 -0.220 0.000 2.131 175 L HA -0.056 4.284 4.340 -0.000 0.000 0.210 175 L C 2.550 179.243 176.870 -0.295 0.000 1.092 175 L CA 0.788 55.503 54.840 -0.208 0.000 0.759 175 L CB -0.574 41.363 42.059 -0.204 0.000 0.903 175 L HN 0.161 nan 8.230 nan 0.000 0.435 176 V N -0.195 119.440 119.914 -0.465 0.000 2.453 176 V HA -0.251 3.869 4.120 -0.000 0.000 0.247 176 V C 2.432 178.453 176.094 -0.122 0.000 1.048 176 V CA 1.703 63.743 62.300 -0.434 0.000 1.049 176 V CB -0.311 31.280 31.823 -0.386 0.000 0.672 176 V HN 0.483 nan 8.190 nan 0.000 0.457 177 E N -0.262 119.840 120.200 -0.163 0.000 2.110 177 E HA -0.231 4.119 4.350 -0.000 0.000 0.193 177 E C 2.050 178.523 176.600 -0.212 0.000 0.988 177 E CA 1.517 57.792 56.400 -0.209 0.000 0.804 177 E CB -0.145 29.375 29.700 -0.299 0.000 0.745 177 E HN 0.574 nan 8.360 nan 0.000 0.458 178 F N -0.506 119.340 119.950 -0.173 0.000 2.206 178 F HA -0.118 4.409 4.527 -0.000 0.000 0.298 178 F C 2.156 177.942 175.800 -0.024 0.000 1.090 178 F CA 1.211 59.137 58.000 -0.125 0.000 1.323 178 F CB -0.487 38.411 39.000 -0.170 0.000 1.028 178 F HN 0.168 nan 8.300 nan 0.000 0.492 179 Y N 0.624 120.965 120.300 0.069 0.000 2.165 179 Y HA -0.209 4.341 4.550 -0.000 0.000 0.286 179 Y C 2.233 178.163 175.900 0.050 0.000 1.155 179 Y CA 1.404 59.550 58.100 0.077 0.000 1.164 179 Y CB -0.632 37.889 38.460 0.102 0.000 0.978 179 Y HN -0.034 nan 8.280 nan 0.000 0.513 180 A N -0.227 122.584 122.820 -0.015 0.000 2.167 180 A HA -0.032 4.288 4.320 -0.000 0.000 0.214 180 A C 1.146 178.681 177.584 -0.081 0.000 1.151 180 A CA 0.790 52.779 52.037 -0.079 0.000 0.735 180 A CB -0.523 18.504 19.000 0.044 0.000 0.802 180 A HN 0.631 nan 8.150 nan 0.000 0.467 181 N N -0.771 117.880 118.700 -0.082 0.000 2.727 181 N HA -0.161 4.579 4.740 -0.000 0.000 0.249 181 N C -0.124 175.328 175.510 -0.096 0.000 1.048 181 N CA 1.123 54.121 53.050 -0.085 0.000 0.714 181 N CB -0.981 37.474 38.487 -0.054 0.000 0.959 181 N HN 0.750 nan 8.380 nan 0.000 0.544 182 K N 1.560 121.883 120.400 -0.127 0.000 2.290 182 K HA 0.109 4.429 4.320 -0.000 0.000 0.250 182 K C -0.114 176.390 176.600 -0.160 0.000 1.092 182 K CA -0.319 55.905 56.287 -0.106 0.000 1.006 182 K CB -0.056 32.396 32.500 -0.081 0.000 1.549 182 K HN 0.139 nan 8.250 nan 0.000 0.436 183 N N 3.153 121.769 118.700 -0.139 0.000 2.689 183 N HA -0.138 4.602 4.740 -0.000 0.000 0.263 183 N C -2.469 172.886 175.510 -0.258 0.000 0.987 183 N CA 0.605 53.566 53.050 -0.149 0.000 0.782 183 N CB -0.723 37.706 38.487 -0.097 0.000 0.903 183 N HN 0.568 nan 8.380 nan 0.000 0.547 184 P HA 0.147 nan 4.420 nan 0.000 0.271 184 P C -0.163 176.714 177.300 -0.704 0.000 1.218 184 P CA 0.427 63.015 63.100 -0.854 0.000 0.780 184 P CB 0.839 31.613 31.700 -1.545 0.000 0.901 185 D N 0.248 120.244 120.400 -0.674 0.000 2.692 185 D HA 0.264 4.904 4.640 -0.000 0.000 0.303 185 D C -1.163 175.017 176.300 -0.200 0.000 1.278 185 D CA -0.615 53.253 54.000 -0.220 0.000 0.852 185 D CB -0.151 40.612 40.800 -0.062 0.000 1.375 185 D HN 0.235 nan 8.370 nan 0.000 0.453 186 W N 0.114 121.486 121.300 0.120 0.000 3.015 186 W HA 0.350 5.010 4.660 -0.000 0.000 0.429 186 W C -0.139 176.395 176.519 0.025 0.000 0.976 186 W CA -0.388 57.029 57.345 0.119 0.000 2.086 186 W CB 0.538 30.081 29.460 0.138 0.000 1.125 186 W HN 0.057 nan 8.180 nan 0.000 0.721 187 E N 0.715 120.994 120.200 0.132 0.000 2.222 187 E HA 0.392 4.742 4.350 -0.000 0.000 0.267 187 E C -0.226 176.395 176.600 0.036 0.000 0.963 187 E CA -0.751 55.706 56.400 0.096 0.000 0.837 187 E CB 2.289 32.041 29.700 0.087 0.000 1.183 187 E HN -0.185 nan 8.360 nan 0.000 0.403 188 I N 0.685 121.267 120.570 0.021 0.000 2.389 188 I HA 0.255 4.425 4.170 -0.000 0.000 0.288 188 I C 1.095 177.180 176.117 -0.053 0.000 0.999 188 I CA -0.202 61.090 61.300 -0.013 0.000 1.129 188 I CB 0.544 38.546 38.000 0.004 0.000 1.288 188 I HN 0.784 nan 8.210 nan 0.000 0.444 189 G N 5.419 114.204 108.800 -0.025 0.000 2.148 189 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.254 189 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.254 189 G C 1.004 175.943 174.900 0.064 0.000 0.981 189 G CA 0.533 45.647 45.100 0.024 0.000 0.670 189 G HN 0.753 nan 8.290 nan 0.000 0.528 190 E N 0.778 120.996 120.200 0.030 0.000 2.209 190 E HA -0.155 4.195 4.350 -0.000 0.000 0.196 190 E C 1.270 177.913 176.600 0.071 0.000 0.993 190 E CA 1.646 58.082 56.400 0.060 0.000 0.819 190 E CB -0.368 29.353 29.700 0.035 0.000 0.745 190 E HN 0.446 nan 8.360 nan 0.000 0.477 191 D N 0.890 121.319 120.400 0.049 0.000 2.277 191 D HA -0.058 4.582 4.640 -0.000 0.000 0.208 191 D C 1.834 178.188 176.300 0.089 0.000 0.962 191 D CA 1.504 55.532 54.000 0.046 0.000 0.865 191 D CB 0.482 41.288 40.800 0.010 0.000 0.939 191 D HN 0.358 nan 8.370 nan 0.000 0.510 192 V N -2.858 117.150 119.914 0.157 0.000 3.432 192 V HA 0.247 4.367 4.120 -0.000 0.000 0.298 192 V C 0.056 176.340 176.094 0.317 0.000 1.464 192 V CA -0.694 61.746 62.300 0.232 0.000 1.046 192 V CB -0.698 31.287 31.823 0.271 0.000 0.887 192 V HN -0.126 nan 8.190 nan 0.000 0.441 193 Y N 3.432 123.751 120.300 0.031 0.000 2.308 193 Y HA 0.483 5.033 4.550 -0.000 0.000 0.329 193 Y C 1.191 176.961 175.900 -0.217 0.000 1.111 193 Y CA 0.092 58.042 58.100 -0.250 0.000 1.179 193 Y CB 0.896 39.198 38.460 -0.264 0.000 1.201 193 Y HN 0.591 nan 8.280 nan 0.000 0.483 194 T N 5.364 119.437 114.554 -0.802 0.000 2.835 194 T HA -0.129 4.221 4.350 -0.000 0.000 0.469 194 T C -1.864 172.678 174.700 -0.264 0.000 0.780 194 T CA 0.139 61.881 62.100 -0.597 0.000 2.422 194 T CB -1.023 67.385 68.868 -0.767 0.000 1.640 194 T HN 0.689 nan 8.240 nan 0.000 0.525 195 P HA -0.028 nan 4.420 nan 0.000 0.223 195 P C 1.607 178.867 177.300 -0.067 0.000 1.144 195 P CA 1.463 64.521 63.100 -0.071 0.000 0.783 195 P CB -0.443 31.239 31.700 -0.030 0.000 0.771 196 G N -0.812 107.931 108.800 -0.094 0.000 3.042 196 G HA2 0.207 4.167 3.960 -0.000 0.000 0.212 196 G HA3 0.207 4.167 3.960 -0.000 0.000 0.212 196 G C 0.594 175.451 174.900 -0.072 0.000 1.166 196 G CA -0.052 45.005 45.100 -0.071 0.000 0.767 196 G HN 0.245 nan 8.290 nan 0.000 0.546 197 I N 1.707 122.221 120.570 -0.093 0.000 2.468 197 I HA 0.260 4.430 4.170 -0.000 0.000 0.285 197 I C -0.253 175.838 176.117 -0.043 0.000 1.039 197 I CA -0.759 60.499 61.300 -0.070 0.000 1.074 197 I CB 2.267 40.207 38.000 -0.099 0.000 1.228 197 I HN 0.036 nan 8.210 nan 0.000 0.436 198 S N 3.424 119.115 115.700 -0.015 0.000 2.616 198 S HA 0.752 5.222 4.470 -0.000 0.000 0.277 198 S C 0.922 175.538 174.600 0.026 0.000 1.234 198 S CA 0.235 58.438 58.200 0.005 0.000 1.028 198 S CB 1.712 64.914 63.200 0.004 0.000 0.988 198 S HN 1.189 nan 8.310 nan 0.000 0.522 199 G N 1.148 109.973 108.800 0.042 0.000 2.176 199 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 199 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 199 G C -0.258 174.709 174.900 0.111 0.000 0.979 199 G CA 0.311 45.448 45.100 0.062 0.000 0.641 199 G HN 1.143 nan 8.290 nan 0.000 0.530 200 D N 0.138 120.618 120.400 0.134 0.000 2.506 200 D HA 0.819 5.459 4.640 -0.000 0.000 0.254 200 D C 0.395 176.813 176.300 0.197 0.000 1.089 200 D CA 0.095 54.235 54.000 0.233 0.000 1.050 200 D CB 1.373 42.313 40.800 0.232 0.000 1.221 200 D HN 1.039 nan 8.370 nan 0.000 0.589 201 S N -1.672 114.075 115.700 0.079 0.000 2.661 201 S HA 0.279 4.749 4.470 -0.000 0.000 0.268 201 S C 0.229 174.341 174.600 -0.814 0.000 1.162 201 S CA -0.754 57.349 58.200 -0.162 0.000 0.817 201 S CB 0.887 64.058 63.200 -0.049 0.000 1.141 201 S HN 0.348 nan 8.310 nan 0.000 0.477 202 L N 0.621 121.324 121.223 -0.866 0.000 2.095 202 L HA 0.456 4.796 4.340 -0.000 0.000 0.204 202 L C 0.789 177.281 176.870 -0.629 0.000 1.080 202 L CA 1.507 55.765 54.840 -0.970 0.000 0.759 202 L CB -0.459 41.229 42.059 -0.619 0.000 0.914 202 L HN 0.724 nan 8.230 nan 0.000 0.439 203 R N -1.817 118.485 120.500 -0.330 0.000 2.774 203 R HA 0.517 4.856 4.340 -0.000 0.000 0.272 203 R C -1.220 175.164 176.300 0.140 0.000 1.000 203 R CA -0.528 55.555 56.100 -0.029 0.000 0.906 203 R CB 1.894 32.210 30.300 0.027 0.000 1.227 203 R HN -0.011 nan 8.270 nan 0.000 0.468 204 S N 1.043 116.892 115.700 0.249 0.000 2.557 204 S HA 0.343 4.812 4.470 -0.000 0.000 0.291 204 S C 0.466 175.108 174.600 0.070 0.000 1.116 204 S CA -0.629 57.674 58.200 0.172 0.000 0.992 204 S CB 1.398 64.683 63.200 0.141 0.000 1.028 204 S HN 0.671 nan 8.310 nan 0.000 0.484 205 M N 2.850 122.485 119.600 0.059 0.000 2.394 205 M HA 0.018 4.498 4.480 -0.000 0.000 0.266 205 M C 2.244 178.387 176.300 -0.262 0.000 1.098 205 M CA 0.928 56.240 55.300 0.021 0.000 1.149 205 M CB -0.309 32.429 32.600 0.231 0.000 1.369 205 M HN 0.812 nan 8.290 nan 0.000 0.450 206 S N -0.526 114.880 115.700 -0.491 0.000 2.406 206 S HA -0.095 4.375 4.470 -0.000 0.000 0.228 206 S C 0.638 174.855 174.600 -0.638 0.000 1.020 206 S CA 1.124 58.609 58.200 -1.192 0.000 0.965 206 S CB -0.081 62.519 63.200 -1.000 0.000 0.798 206 S HN 0.418 nan 8.310 nan 0.000 0.488 207 D N 0.813 121.017 120.400 -0.326 0.000 2.668 207 D HA 0.406 5.046 4.640 -0.000 0.000 0.247 207 D C -2.551 173.678 176.300 -0.119 0.000 1.268 207 D CA -1.966 51.909 54.000 -0.208 0.000 0.842 207 D CB 1.323 42.007 40.800 -0.194 0.000 1.399 207 D HN -0.084 nan 8.370 nan 0.000 0.530 208 P HA -0.116 nan 4.420 nan 0.000 0.217 208 P C 1.246 178.566 177.300 0.034 0.000 1.148 208 P CA 1.328 64.448 63.100 0.033 0.000 0.828 208 P CB 0.295 32.033 31.700 0.063 0.000 0.783 209 A N -0.168 122.661 122.820 0.014 0.000 2.070 209 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 209 A C 2.220 179.763 177.584 -0.069 0.000 1.159 209 A CA 1.593 53.639 52.037 0.014 0.000 0.656 209 A CB -1.193 17.831 19.000 0.040 0.000 0.800 209 A HN 0.158 nan 8.150 nan 0.000 0.453 210 K N -1.580 118.704 120.400 -0.194 0.000 2.211 210 K HA -0.178 4.142 4.320 -0.000 0.000 0.204 210 K C 0.322 176.623 176.600 -0.498 0.000 1.047 210 K CA 1.590 57.633 56.287 -0.406 0.000 0.935 210 K CB -0.221 31.899 32.500 -0.633 0.000 0.728 210 K HN 0.563 nan 8.250 nan 0.000 0.452 211 Y N -0.816 119.490 120.300 0.009 0.000 2.636 211 Y HA 0.302 4.852 4.550 -0.000 0.000 0.260 211 Y C 1.011 176.920 175.900 0.014 0.000 1.177 211 Y CA -0.191 57.915 58.100 0.010 0.000 1.209 211 Y CB 1.050 39.508 38.460 -0.004 0.000 1.166 211 Y HN 0.243 nan 8.280 nan 0.000 0.531 212 G N -0.306 108.554 108.800 0.100 0.000 2.176 212 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 212 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 212 G C -0.214 174.739 174.900 0.088 0.000 0.979 212 G CA 0.037 45.187 45.100 0.082 0.000 0.641 212 G HN 0.267 nan 8.290 nan 0.000 0.530 213 D N 1.725 122.190 120.400 0.108 0.000 2.264 213 D HA 0.451 5.091 4.640 -0.000 0.000 0.249 213 D C -1.856 174.520 176.300 0.126 0.000 1.070 213 D CA -1.140 52.928 54.000 0.113 0.000 0.912 213 D CB 1.477 42.353 40.800 0.127 0.000 1.193 213 D HN 0.185 nan 8.370 nan 0.000 0.427 214 P HA 0.067 nan 4.420 nan 0.000 0.271 214 P C -0.223 177.206 177.300 0.214 0.000 1.216 214 P CA -0.169 63.040 63.100 0.181 0.000 0.776 214 P CB 0.803 32.613 31.700 0.183 0.000 0.881 215 D N -0.145 120.427 120.400 0.287 0.000 2.535 215 D HA 0.107 4.747 4.640 -0.000 0.000 0.229 215 D C 0.027 176.655 176.300 0.546 0.000 1.238 215 D CA 0.005 54.223 54.000 0.364 0.000 0.824 215 D CB -0.284 40.746 40.800 0.382 0.000 1.045 215 D HN 0.418 nan 8.370 nan 0.000 0.500 216 H N -0.724 118.515 119.070 0.281 0.000 3.085 216 H HA 0.058 4.614 4.556 -0.000 0.000 0.356 216 H C -0.798 174.647 175.328 0.195 0.000 1.178 216 H CA -0.556 55.599 56.048 0.178 0.000 1.214 216 H CB 1.195 30.867 29.762 -0.151 0.000 1.881 216 H HN -0.178 nan 8.280 nan 0.000 0.538 217 Y N 3.127 123.331 120.300 -0.159 0.000 2.315 217 Y HA -0.256 4.294 4.550 -0.000 0.000 0.288 217 Y C 2.458 178.442 175.900 0.140 0.000 1.154 217 Y CA 2.469 60.597 58.100 0.048 0.000 1.229 217 Y CB 0.070 38.527 38.460 -0.004 0.000 0.980 217 Y HN 0.584 nan 8.280 nan 0.000 0.540 218 S N -0.859 115.052 115.700 0.352 0.000 2.474 218 S HA -0.130 4.340 4.470 -0.000 0.000 0.235 218 S C 1.414 176.038 174.600 0.039 0.000 0.997 218 S CA 1.061 59.353 58.200 0.154 0.000 0.949 218 S CB -0.334 62.946 63.200 0.132 0.000 0.766 218 S HN 0.505 nan 8.310 nan 0.000 0.517 219 K N 1.536 121.987 120.400 0.085 0.000 2.437 219 K HA 0.163 4.483 4.320 -0.000 0.000 0.205 219 K C 0.303 176.939 176.600 0.059 0.000 1.026 219 K CA -0.383 55.944 56.287 0.067 0.000 1.153 219 K CB 0.315 32.883 32.500 0.114 0.000 0.863 219 K HN 0.559 nan 8.250 nan 0.000 0.502 220 R N 0.537 121.021 120.500 -0.026 0.000 2.679 220 R HA -0.007 4.333 4.340 -0.000 0.000 0.268 220 R C -0.601 175.707 176.300 0.013 0.000 1.044 220 R CA -0.350 55.731 56.100 -0.032 0.000 1.105 220 R CB 0.128 30.269 30.300 -0.265 0.000 0.989 220 R HN -0.053 nan 8.270 nan 0.000 0.447 221 Y N 2.615 122.888 120.300 -0.044 0.000 2.377 221 Y HA 0.078 4.628 4.550 -0.000 0.000 0.330 221 Y C 0.609 176.470 175.900 -0.065 0.000 1.108 221 Y CA 0.302 58.383 58.100 -0.033 0.000 1.308 221 Y CB 1.238 39.700 38.460 0.004 0.000 1.216 221 Y HN 0.846 nan 8.280 nan 0.000 0.518 222 T N 1.646 115.827 114.554 -0.620 0.000 3.129 222 T HA 0.401 4.751 4.350 -0.000 0.000 0.267 222 T C 0.786 175.081 174.700 -0.675 0.000 1.018 222 T CA 0.062 61.851 62.100 -0.519 0.000 0.903 222 T CB -0.371 68.317 68.868 -0.299 0.000 1.067 222 T HN 0.739 nan 8.240 nan 0.000 0.549 223 G N 1.486 109.443 108.800 -1.405 0.000 2.516 223 G HA2 0.399 4.359 3.960 -0.000 0.000 0.276 223 G HA3 0.399 4.359 3.960 -0.000 0.000 0.276 223 G C 0.972 175.680 174.900 -0.320 0.000 1.390 223 G CA 0.232 44.850 45.100 -0.804 0.000 1.050 223 G HN 0.362 nan 8.290 nan 0.000 0.519 224 T N -2.838 111.709 114.554 -0.011 0.000 3.001 224 T HA 0.210 4.560 4.350 -0.000 0.000 0.251 224 T C 0.924 175.723 174.700 0.165 0.000 1.040 224 T CA 0.047 62.185 62.100 0.064 0.000 0.985 224 T CB 0.007 68.895 68.868 0.033 0.000 1.011 224 T HN 0.460 nan 8.240 nan 0.000 0.509 225 Q N 1.614 121.588 119.800 0.289 0.000 2.421 225 Q HA 0.194 4.534 4.340 -0.000 0.000 0.255 225 Q C -0.092 176.019 176.000 0.184 0.000 1.013 225 Q CA 0.221 56.147 55.803 0.204 0.000 0.895 225 Q CB 0.221 29.049 28.738 0.150 0.000 1.271 225 Q HN 0.359 nan 8.270 nan 0.000 0.460 226 D N 1.459 121.928 120.400 0.115 0.000 2.708 226 D HA -0.220 4.420 4.640 -0.000 0.000 0.236 226 D C -0.831 175.534 176.300 0.108 0.000 1.146 226 D CA 0.849 54.925 54.000 0.126 0.000 0.662 226 D CB -1.300 39.566 40.800 0.109 0.000 1.059 226 D HN 0.774 nan 8.370 nan 0.000 0.428 227 N N -1.062 117.694 118.700 0.093 0.000 2.721 227 N HA -0.184 4.556 4.740 -0.000 0.000 0.249 227 N C 0.956 176.483 175.510 0.028 0.000 1.072 227 N CA 1.948 55.026 53.050 0.047 0.000 0.710 227 N CB -1.487 37.000 38.487 -0.001 0.000 0.993 227 N HN 1.240 nan 8.380 nan 0.000 0.547 228 G N -1.634 107.226 108.800 0.099 0.000 2.132 228 G HA2 0.071 4.031 3.960 -0.000 0.000 0.228 228 G HA3 0.071 4.031 3.960 -0.000 0.000 0.228 228 G C 0.742 175.757 174.900 0.191 0.000 1.000 228 G CA 0.676 45.835 45.100 0.098 0.000 0.693 228 G HN 1.532 nan 8.290 nan 0.000 0.515 229 G N -1.869 107.088 108.800 0.261 0.000 2.256 229 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.272 229 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.272 229 G C 1.667 176.625 174.900 0.097 0.000 1.076 229 G CA 1.424 46.659 45.100 0.225 0.000 0.882 229 G HN 2.152 nan 8.290 nan 0.000 0.497 230 V N -3.553 116.343 119.914 -0.030 0.000 2.490 230 V HA -0.103 4.017 4.120 -0.000 0.000 0.250 230 V C 1.994 177.988 176.094 -0.167 0.000 1.061 230 V CA 2.539 64.726 62.300 -0.188 0.000 1.064 230 V CB -0.651 30.822 31.823 -0.582 0.000 0.670 230 V HN 0.533 nan 8.190 nan 0.000 0.461 231 H N -0.749 118.352 119.070 0.052 0.000 2.553 231 H HA 0.418 4.974 4.556 -0.000 0.000 0.265 231 H C 1.849 177.222 175.328 0.075 0.000 0.964 231 H CA 0.969 57.070 56.048 0.089 0.000 1.156 231 H CB 0.212 30.020 29.762 0.078 0.000 1.411 231 H HN 0.422 nan 8.280 nan 0.000 0.558 232 I N -0.144 120.516 120.570 0.150 0.000 2.681 232 I HA -0.110 4.060 4.170 -0.000 0.000 0.247 232 I C 1.388 177.601 176.117 0.161 0.000 1.091 232 I CA 0.329 61.696 61.300 0.112 0.000 1.442 232 I CB 0.030 38.039 38.000 0.015 0.000 1.219 232 I HN 0.145 nan 8.210 nan 0.000 0.451 233 N N 1.182 120.001 118.700 0.198 0.000 2.573 233 N HA -0.101 4.639 4.740 -0.000 0.000 0.187 233 N C 1.863 177.575 175.510 0.337 0.000 1.107 233 N CA 1.281 54.504 53.050 0.288 0.000 0.918 233 N CB -0.249 38.418 38.487 0.299 0.000 0.966 233 N HN 0.373 nan 8.380 nan 0.000 0.448 234 S N -0.624 115.217 115.700 0.234 0.000 2.442 234 S HA -0.049 4.421 4.470 -0.000 0.000 0.236 234 S C 2.104 176.787 174.600 0.138 0.000 1.007 234 S CA 0.945 59.255 58.200 0.182 0.000 0.965 234 S CB -0.752 62.541 63.200 0.154 0.000 0.773 234 S HN 0.316 nan 8.310 nan 0.000 0.504 235 G N 2.061 110.954 108.800 0.154 0.000 2.450 235 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.220 235 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.220 235 G C 1.325 176.288 174.900 0.106 0.000 1.130 235 G CA 0.918 46.091 45.100 0.123 0.000 0.760 235 G HN 0.596 nan 8.290 nan 0.000 0.557 236 I N 0.669 121.329 120.570 0.151 0.000 2.252 236 I HA -0.116 4.054 4.170 -0.000 0.000 0.245 236 I C 2.389 178.497 176.117 -0.014 0.000 1.102 236 I CA 0.576 61.958 61.300 0.136 0.000 1.385 236 I CB -0.107 38.075 38.000 0.302 0.000 1.064 236 I HN 0.074 nan 8.210 nan 0.000 0.414 237 I N 0.623 121.137 120.570 -0.093 0.000 2.406 237 I HA -0.167 4.003 4.170 -0.000 0.000 0.249 237 I C 2.127 178.188 176.117 -0.094 0.000 1.122 237 I CA 1.240 62.456 61.300 -0.140 0.000 1.431 237 I CB -1.530 36.377 38.000 -0.155 0.000 1.087 237 I HN 0.273 nan 8.210 nan 0.000 0.424 238 N N 1.468 120.146 118.700 -0.037 0.000 2.120 238 N HA -0.217 4.523 4.740 -0.000 0.000 0.188 238 N C 1.831 177.314 175.510 -0.045 0.000 1.024 238 N CA 1.189 54.226 53.050 -0.023 0.000 0.852 238 N CB -0.267 38.243 38.487 0.039 0.000 1.003 238 N HN 0.248 nan 8.380 nan 0.000 0.424 239 K N 1.207 121.571 120.400 -0.059 0.000 2.057 239 K HA 0.068 4.388 4.320 -0.000 0.000 0.207 239 K C 1.782 178.300 176.600 -0.138 0.000 1.049 239 K CA 1.293 57.519 56.287 -0.101 0.000 0.931 239 K CB -0.560 31.870 32.500 -0.116 0.000 0.714 239 K HN 0.105 nan 8.250 nan 0.000 0.440 240 A N 0.536 123.236 122.820 -0.199 0.000 1.902 240 A HA -0.073 4.247 4.320 -0.000 0.000 0.217 240 A C 2.381 179.779 177.584 -0.310 0.000 1.181 240 A CA 2.087 53.916 52.037 -0.347 0.000 0.623 240 A CB -1.099 17.505 19.000 -0.660 0.000 0.818 240 A HN 0.434 nan 8.150 nan 0.000 0.443 241 A N -1.497 121.166 122.820 -0.262 0.000 1.902 241 A HA -0.101 4.219 4.320 -0.000 0.000 0.217 241 A C 2.147 179.575 177.584 -0.260 0.000 1.181 241 A CA 1.668 53.527 52.037 -0.297 0.000 0.623 241 A CB -0.837 17.914 19.000 -0.417 0.000 0.818 241 A HN 0.765 nan 8.150 nan 0.000 0.443 242 Y N 0.572 120.647 120.300 -0.376 0.000 2.181 242 Y HA -0.175 4.375 4.550 -0.000 0.000 0.288 242 Y C 1.919 177.484 175.900 -0.557 0.000 1.146 242 Y CA 1.871 59.579 58.100 -0.653 0.000 1.164 242 Y CB -0.327 37.795 38.460 -0.562 0.000 0.982 242 Y HN 0.214 nan 8.280 nan 0.000 0.515 243 L N -0.411 120.559 121.223 -0.421 0.000 2.046 243 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 243 L C 2.470 179.120 176.870 -0.365 0.000 1.077 243 L CA 1.456 56.053 54.840 -0.406 0.000 0.747 243 L CB -0.573 41.357 42.059 -0.214 0.000 0.896 243 L HN 0.274 nan 8.230 nan 0.000 0.432 244 I N -0.985 119.416 120.570 -0.282 0.000 2.208 244 I HA -0.336 3.834 4.170 -0.000 0.000 0.245 244 I C 2.815 178.803 176.117 -0.215 0.000 1.097 244 I CA 1.542 62.734 61.300 -0.181 0.000 1.363 244 I CB -0.251 37.709 38.000 -0.068 0.000 1.051 244 I HN 0.238 nan 8.210 nan 0.000 0.413 245 S N -0.137 115.376 115.700 -0.312 0.000 2.348 245 S HA -0.127 4.343 4.470 -0.000 0.000 0.219 245 S C 1.959 176.330 174.600 -0.382 0.000 1.033 245 S CA 0.990 59.019 58.200 -0.286 0.000 0.974 245 S CB 0.050 63.124 63.200 -0.211 0.000 0.868 245 S HN 0.346 nan 8.310 nan 0.000 0.459 246 Q N 0.364 119.754 119.800 -0.683 0.000 2.376 246 Q HA 0.313 4.653 4.340 -0.000 0.000 0.206 246 Q C 1.329 177.042 176.000 -0.479 0.000 0.921 246 Q CA 0.687 56.096 55.803 -0.656 0.000 0.911 246 Q CB -0.317 27.745 28.738 -1.126 0.000 1.032 246 Q HN 0.638 nan 8.270 nan 0.000 0.510 247 G N -0.144 108.378 108.800 -0.464 0.000 2.796 247 G HA2 0.168 4.128 3.960 -0.000 0.000 0.571 247 G HA3 0.168 4.128 3.960 -0.000 0.000 0.571 247 G C 0.055 174.809 174.900 -0.243 0.000 1.370 247 G CA -0.062 44.870 45.100 -0.281 0.000 0.856 247 G HN 0.791 nan 8.290 nan 0.000 0.538 248 G N -2.603 106.119 108.800 -0.130 0.000 2.361 248 G HA2 0.599 4.559 3.960 -0.000 0.000 0.331 248 G HA3 0.599 4.559 3.960 -0.000 0.000 0.331 248 G C -0.666 174.224 174.900 -0.017 0.000 1.324 248 G CA 0.503 45.562 45.100 -0.068 0.000 0.984 248 G HN 1.818 nan 8.290 nan 0.000 0.586 249 T N 0.493 115.056 114.554 0.015 0.000 2.770 249 T HA 0.612 4.962 4.350 -0.000 0.000 0.283 249 T C -0.913 173.848 174.700 0.102 0.000 0.988 249 T CA -0.191 61.937 62.100 0.046 0.000 0.957 249 T CB 1.239 70.119 68.868 0.021 0.000 0.930 249 T HN 0.793 nan 8.240 nan 0.000 0.443 250 H N 1.995 121.068 119.070 0.006 0.000 2.658 250 H HA 0.348 4.904 4.556 -0.000 0.000 0.337 250 H C -0.783 174.614 175.328 0.115 0.000 1.009 250 H CA -1.055 54.994 56.048 0.001 0.000 1.231 250 H CB 0.169 29.971 29.762 0.066 0.000 1.508 250 H HN 0.667 nan 8.280 nan 0.000 0.517 251 Y N 3.030 123.191 120.300 -0.231 0.000 3.305 251 Y HA -0.247 4.303 4.550 -0.000 0.000 0.212 251 Y C 1.641 177.499 175.900 -0.069 0.000 1.248 251 Y CA 1.769 59.751 58.100 -0.197 0.000 1.359 251 Y CB -1.484 36.815 38.460 -0.268 0.000 1.407 251 Y HN 1.098 nan 8.280 nan 0.000 0.572 252 G N -2.175 106.656 108.800 0.052 0.000 2.179 252 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 252 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 252 G C -0.075 174.863 174.900 0.063 0.000 0.977 252 G CA 0.013 45.144 45.100 0.051 0.000 0.641 252 G HN 0.684 nan 8.290 nan 0.000 0.533 253 V N 1.709 121.678 119.914 0.092 0.000 2.370 253 V HA 0.622 4.742 4.120 -0.000 0.000 0.279 253 V C 0.488 176.626 176.094 0.073 0.000 1.029 253 V CA -0.229 62.123 62.300 0.087 0.000 0.870 253 V CB 1.678 33.571 31.823 0.116 0.000 0.984 253 V HN 0.314 nan 8.190 nan 0.000 0.451 254 S N 4.000 119.726 115.700 0.043 0.000 2.499 254 S HA 0.643 5.113 4.470 -0.000 0.000 0.279 254 S C -0.268 174.337 174.600 0.008 0.000 1.219 254 S CA -0.501 57.711 58.200 0.021 0.000 1.062 254 S CB 1.531 64.736 63.200 0.008 0.000 0.978 254 S HN 0.484 nan 8.310 nan 0.000 0.489 255 V N 3.560 123.465 119.914 -0.015 0.000 2.540 255 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 255 V C -0.339 175.715 176.094 -0.067 0.000 1.035 255 V CA -0.832 61.444 62.300 -0.039 0.000 0.873 255 V CB 1.917 33.703 31.823 -0.061 0.000 0.992 255 V HN 0.659 nan 8.190 nan 0.000 0.428 256 V N 3.808 123.685 119.914 -0.063 0.000 2.385 256 V HA 0.486 4.606 4.120 -0.000 0.000 0.269 256 V C 1.087 177.120 176.094 -0.102 0.000 1.043 256 V CA -0.190 62.066 62.300 -0.075 0.000 0.906 256 V CB 1.177 32.966 31.823 -0.056 0.000 0.995 256 V HN 1.008 nan 8.190 nan 0.000 0.467 257 G N 4.133 112.853 108.800 -0.134 0.000 2.441 257 G HA2 0.372 4.332 3.960 -0.000 0.000 0.243 257 G HA3 0.372 4.332 3.960 -0.000 0.000 0.243 257 G C 0.630 175.451 174.900 -0.132 0.000 1.281 257 G CA -0.275 44.724 45.100 -0.167 0.000 0.854 257 G HN 0.989 nan 8.290 nan 0.000 0.560 258 I N -0.167 120.326 120.570 -0.129 0.000 4.082 258 I HA 0.538 4.708 4.170 -0.000 0.000 0.337 258 I C 0.811 176.867 176.117 -0.103 0.000 1.352 258 I CA 0.036 61.265 61.300 -0.119 0.000 1.097 258 I CB -0.168 37.754 38.000 -0.131 0.000 1.048 258 I HN 0.913 nan 8.210 nan 0.000 0.393 259 G N 1.961 110.699 108.800 -0.103 0.000 2.663 259 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.686 259 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.686 259 G C 0.087 174.961 174.900 -0.043 0.000 1.246 259 G CA -0.291 44.763 45.100 -0.077 0.000 0.795 259 G HN 0.303 nan 8.290 nan 0.000 0.627 260 R N -0.011 120.464 120.500 -0.042 0.000 2.092 260 R HA -0.052 4.288 4.340 -0.000 0.000 0.231 260 R C 2.047 178.357 176.300 0.018 0.000 1.119 260 R CA 1.745 57.828 56.100 -0.028 0.000 0.970 260 R CB -0.198 29.995 30.300 -0.177 0.000 0.864 260 R HN 0.652 nan 8.270 nan 0.000 0.440 261 D N 0.815 121.229 120.400 0.023 0.000 2.097 261 D HA -0.156 4.484 4.640 -0.000 0.000 0.195 261 D C 1.676 178.050 176.300 0.123 0.000 0.989 261 D CA 1.367 55.408 54.000 0.068 0.000 0.827 261 D CB -0.040 40.788 40.800 0.046 0.000 0.966 261 D HN 0.232 nan 8.370 nan 0.000 0.456 262 K N 0.188 120.648 120.400 0.100 0.000 2.148 262 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 262 K C 2.140 178.870 176.600 0.216 0.000 1.050 262 K CA 0.192 56.577 56.287 0.163 0.000 0.942 262 K CB -0.126 32.377 32.500 0.004 0.000 0.724 262 K HN 0.020 nan 8.250 nan 0.000 0.446 263 L N 1.029 122.340 121.223 0.147 0.000 2.012 263 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 263 L C 2.111 179.131 176.870 0.249 0.000 1.073 263 L CA 2.132 57.075 54.840 0.171 0.000 0.748 263 L CB -1.006 41.077 42.059 0.040 0.000 0.891 263 L HN 0.166 nan 8.230 nan 0.000 0.431 264 G N -0.776 108.156 108.800 0.220 0.000 2.418 264 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 264 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 264 G C 1.680 176.922 174.900 0.571 0.000 1.158 264 G CA 0.910 46.237 45.100 0.378 0.000 0.771 264 G HN 0.438 nan 8.290 nan 0.000 0.545 265 K N -0.158 120.515 120.400 0.455 0.000 2.057 265 K HA 0.056 4.376 4.320 -0.000 0.000 0.207 265 K C 2.461 179.301 176.600 0.400 0.000 1.049 265 K CA 0.899 57.443 56.287 0.428 0.000 0.931 265 K CB -0.225 32.468 32.500 0.322 0.000 0.714 265 K HN 0.327 nan 8.250 nan 0.000 0.440 266 I N -0.006 120.801 120.570 0.395 0.000 2.179 266 I HA -0.260 3.910 4.170 -0.000 0.000 0.242 266 I C 1.968 178.255 176.117 0.284 0.000 1.088 266 I CA 1.353 62.847 61.300 0.323 0.000 1.357 266 I CB -0.206 37.997 38.000 0.337 0.000 1.051 266 I HN 0.028 nan 8.210 nan 0.000 0.409 267 F N -0.415 119.690 119.950 0.259 0.000 2.259 267 F HA -0.200 4.327 4.527 -0.000 0.000 0.298 267 F C 2.399 178.423 175.800 0.373 0.000 1.088 267 F CA 1.215 59.381 58.000 0.276 0.000 1.358 267 F CB -0.684 38.425 39.000 0.183 0.000 1.040 267 F HN 0.032 nan 8.300 nan 0.000 0.505 268 Y N 0.744 121.337 120.300 0.489 0.000 2.200 268 Y HA -0.174 4.376 4.550 -0.000 0.000 0.290 268 Y C 2.692 178.639 175.900 0.078 0.000 1.137 268 Y CA 1.658 59.873 58.100 0.192 0.000 1.163 268 Y CB -0.378 38.000 38.460 -0.137 0.000 0.988 268 Y HN -0.083 nan 8.280 nan 0.000 0.518 269 R N 0.074 120.655 120.500 0.136 0.000 2.075 269 R HA -0.126 4.214 4.340 -0.000 0.000 0.232 269 R C 2.351 178.622 176.300 -0.048 0.000 1.126 269 R CA 1.207 57.309 56.100 0.004 0.000 0.963 269 R CB -0.500 29.863 30.300 0.105 0.000 0.858 269 R HN 0.415 nan 8.270 nan 0.000 0.435 270 A N 1.133 123.975 122.820 0.038 0.000 1.902 270 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 270 A C 2.032 179.606 177.584 -0.017 0.000 1.181 270 A CA 1.304 53.373 52.037 0.053 0.000 0.623 270 A CB -0.626 18.316 19.000 -0.096 0.000 0.818 270 A HN 0.390 nan 8.150 nan 0.000 0.443 271 L N 0.390 121.583 121.223 -0.050 0.000 2.046 271 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 271 L C 2.605 179.357 176.870 -0.197 0.000 1.077 271 L CA 2.943 57.734 54.840 -0.081 0.000 0.747 271 L CB -0.730 41.299 42.059 -0.051 0.000 0.896 271 L HN 0.549 nan 8.230 nan 0.000 0.432 272 T N -4.758 109.579 114.554 -0.362 0.000 3.067 272 T HA 0.017 4.367 4.350 -0.000 0.000 0.257 272 T C 1.550 176.069 174.700 -0.301 0.000 1.105 272 T CA 0.494 62.369 62.100 -0.374 0.000 1.104 272 T CB 0.040 68.558 68.868 -0.583 0.000 0.925 272 T HN 0.395 nan 8.240 nan 0.000 0.498 273 Q N -1.019 118.568 119.800 -0.354 0.000 2.369 273 Q HA 0.254 4.594 4.340 -0.000 0.000 0.254 273 Q C 0.725 176.353 176.000 -0.619 0.000 0.858 273 Q CA 0.487 55.967 55.803 -0.540 0.000 0.961 273 Q CB 0.465 28.721 28.738 -0.803 0.000 1.119 273 Q HN 0.627 nan 8.270 nan 0.000 0.538 274 Y N -0.114 120.137 120.300 -0.081 0.000 2.526 274 Y HA 0.293 4.843 4.550 -0.000 0.000 0.265 274 Y C 0.970 176.834 175.900 -0.060 0.000 1.092 274 Y CA -0.360 57.698 58.100 -0.070 0.000 1.277 274 Y CB 0.696 39.108 38.460 -0.081 0.000 1.228 274 Y HN -0.125 nan 8.280 nan 0.000 0.507 275 L N 1.363 122.629 121.223 0.072 0.000 2.436 275 L HA 0.325 4.665 4.340 -0.000 0.000 0.265 275 L C 0.666 177.551 176.870 0.026 0.000 1.168 275 L CA -0.095 54.772 54.840 0.044 0.000 0.815 275 L CB 0.809 42.890 42.059 0.038 0.000 1.109 275 L HN 0.160 nan 8.230 nan 0.000 0.462 276 T N -1.790 112.783 114.554 0.032 0.000 2.888 276 T HA 0.420 4.770 4.350 -0.000 0.000 0.288 276 T C -2.261 172.459 174.700 0.034 0.000 1.063 276 T CA -1.859 60.255 62.100 0.024 0.000 1.010 276 T CB 1.863 70.743 68.868 0.021 0.000 1.214 276 T HN 0.217 nan 8.240 nan 0.000 0.533 277 P HA -0.034 nan 4.420 nan 0.000 0.218 277 P C 1.220 178.549 177.300 0.048 0.000 1.148 277 P CA 1.364 64.488 63.100 0.040 0.000 0.822 277 P CB -0.121 31.595 31.700 0.027 0.000 0.784 278 T N -5.780 108.797 114.554 0.039 0.000 3.176 278 T HA 0.245 4.594 4.350 -0.000 0.000 0.263 278 T C 0.548 175.274 174.700 0.044 0.000 1.021 278 T CA -0.385 61.738 62.100 0.038 0.000 0.905 278 T CB -0.708 68.175 68.868 0.024 0.000 1.057 278 T HN -0.193 nan 8.240 nan 0.000 0.558 279 S N 3.868 119.600 115.700 0.054 0.000 2.552 279 S HA 0.273 4.743 4.470 -0.000 0.000 0.289 279 S C 0.585 175.242 174.600 0.095 0.000 1.304 279 S CA -0.516 57.721 58.200 0.061 0.000 1.063 279 S CB 0.092 63.330 63.200 0.062 0.000 0.848 279 S HN 0.877 nan 8.310 nan 0.000 0.499 280 N N 1.143 119.897 118.700 0.090 0.000 2.671 280 N HA 0.419 5.159 4.740 -0.000 0.000 0.303 280 N C 0.394 176.062 175.510 0.264 0.000 1.277 280 N CA -0.897 52.236 53.050 0.139 0.000 0.933 280 N CB -0.208 38.309 38.487 0.050 0.000 1.190 280 N HN 0.267 nan 8.380 nan 0.000 0.600 281 F N -0.477 119.482 119.950 0.015 0.000 2.126 281 F HA -0.118 4.409 4.527 -0.000 0.000 0.299 281 F C 2.715 178.430 175.800 -0.140 0.000 1.096 281 F CA 1.181 59.171 58.000 -0.017 0.000 1.255 281 F CB -1.214 37.782 39.000 -0.007 0.000 0.997 281 F HN 0.597 nan 8.300 nan 0.000 0.479 282 S N -0.603 115.117 115.700 0.034 0.000 2.382 282 S HA -0.212 4.258 4.470 -0.000 0.000 0.228 282 S C 1.934 176.452 174.600 -0.136 0.000 1.027 282 S CA 1.383 59.521 58.200 -0.103 0.000 0.991 282 S CB -0.215 62.931 63.200 -0.091 0.000 0.823 282 S HN 0.513 nan 8.310 nan 0.000 0.469 283 Q N -0.136 119.621 119.800 -0.072 0.000 2.230 283 Q HA 0.008 4.348 4.340 -0.000 0.000 0.202 283 Q C 2.135 178.054 176.000 -0.135 0.000 0.963 283 Q CA 1.066 56.816 55.803 -0.089 0.000 0.866 283 Q CB -0.233 28.487 28.738 -0.031 0.000 0.931 283 Q HN 0.492 nan 8.270 nan 0.000 0.452 284 L N 1.044 122.193 121.223 -0.123 0.000 2.056 284 L HA -0.158 4.182 4.340 -0.000 0.000 0.207 284 L C 2.360 178.965 176.870 -0.441 0.000 1.078 284 L CA 1.720 56.452 54.840 -0.181 0.000 0.749 284 L CB -0.379 41.638 42.059 -0.070 0.000 0.901 284 L HN 0.037 nan 8.230 nan 0.000 0.433 285 R N -0.306 119.788 120.500 -0.678 0.000 2.083 285 R HA -0.175 4.165 4.340 -0.000 0.000 0.237 285 R C 2.150 178.102 176.300 -0.579 0.000 1.137 285 R CA 1.585 57.021 56.100 -1.107 0.000 0.951 285 R CB -0.499 29.225 30.300 -0.960 0.000 0.851 285 R HN 0.493 nan 8.270 nan 0.000 0.434 286 A N 0.761 123.354 122.820 -0.378 0.000 1.902 286 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 286 A C 2.388 179.787 177.584 -0.309 0.000 1.181 286 A CA 1.740 53.607 52.037 -0.284 0.000 0.623 286 A CB -0.798 18.071 19.000 -0.217 0.000 0.818 286 A HN 0.580 nan 8.150 nan 0.000 0.443 287 A N -0.249 122.396 122.820 -0.292 0.000 1.902 287 A HA 0.180 4.500 4.320 -0.000 0.000 0.217 287 A C 2.489 179.923 177.584 -0.250 0.000 1.181 287 A CA 2.045 53.919 52.037 -0.272 0.000 0.623 287 A CB -0.940 17.992 19.000 -0.114 0.000 0.818 287 A HN 1.031 nan 8.150 nan 0.000 0.443 288 A N -0.637 122.013 122.820 -0.284 0.000 1.898 288 A HA 0.051 4.371 4.320 -0.000 0.000 0.216 288 A C 2.214 179.726 177.584 -0.119 0.000 1.181 288 A CA 1.650 53.548 52.037 -0.231 0.000 0.620 288 A CB -0.848 18.017 19.000 -0.226 0.000 0.819 288 A HN 0.359 nan 8.150 nan 0.000 0.442 289 V N -0.095 119.725 119.914 -0.156 0.000 2.343 289 V HA -0.272 3.848 4.120 -0.000 0.000 0.247 289 V C 2.752 178.780 176.094 -0.109 0.000 1.051 289 V CA 2.353 64.596 62.300 -0.095 0.000 1.036 289 V CB -0.716 31.035 31.823 -0.119 0.000 0.654 289 V HN 0.698 nan 8.190 nan 0.000 0.451 290 Q N 0.377 120.046 119.800 -0.218 0.000 2.124 290 Q HA -0.149 4.191 4.340 -0.000 0.000 0.202 290 Q C 2.325 178.240 176.000 -0.141 0.000 0.977 290 Q CA 2.247 57.884 55.803 -0.277 0.000 0.850 290 Q CB -0.464 27.895 28.738 -0.633 0.000 0.901 290 Q HN 0.602 nan 8.270 nan 0.000 0.429 291 S N 0.025 115.685 115.700 -0.067 0.000 2.368 291 S HA -0.118 4.352 4.470 -0.000 0.000 0.225 291 S C 1.908 176.546 174.600 0.063 0.000 1.030 291 S CA 1.019 59.280 58.200 0.102 0.000 0.999 291 S CB -0.584 62.690 63.200 0.123 0.000 0.844 291 S HN 0.603 nan 8.310 nan 0.000 0.459 292 A N 1.152 124.019 122.820 0.079 0.000 1.930 292 A HA -0.089 4.231 4.320 -0.000 0.000 0.217 292 A C 2.297 179.952 177.584 0.118 0.000 1.175 292 A CA 1.916 54.058 52.037 0.176 0.000 0.627 292 A CB -1.195 17.925 19.000 0.201 0.000 0.815 292 A HN 0.469 nan 8.150 nan 0.000 0.443 293 T N 0.380 114.962 114.554 0.047 0.000 2.746 293 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 293 T C 1.484 176.185 174.700 0.001 0.000 1.039 293 T CA 1.517 63.632 62.100 0.025 0.000 1.142 293 T CB -0.404 68.457 68.868 -0.012 0.000 0.866 293 T HN 0.480 nan 8.240 nan 0.000 0.444 294 D N 1.169 121.564 120.400 -0.007 0.000 2.117 294 D HA -0.023 4.617 4.640 -0.000 0.000 0.197 294 D C 2.066 178.307 176.300 -0.098 0.000 0.987 294 D CA 0.895 54.886 54.000 -0.016 0.000 0.829 294 D CB -0.266 40.558 40.800 0.040 0.000 0.961 294 D HN 0.342 nan 8.370 nan 0.000 0.460 295 L N -1.224 119.867 121.223 -0.220 0.000 2.209 295 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 295 L C 1.342 177.798 176.870 -0.690 0.000 1.094 295 L CA 0.749 55.262 54.840 -0.545 0.000 0.790 295 L CB -0.023 41.495 42.059 -0.903 0.000 0.932 295 L HN 0.037 nan 8.230 nan 0.000 0.447 296 Y N -0.716 119.607 120.300 0.039 0.000 2.563 296 Y HA 0.512 5.062 4.550 -0.000 0.000 0.250 296 Y C 0.960 176.873 175.900 0.021 0.000 1.126 296 Y CA -0.257 57.860 58.100 0.030 0.000 1.231 296 Y CB 0.571 39.049 38.460 0.031 0.000 1.288 296 Y HN 0.049 nan 8.280 nan 0.000 0.537 297 G N 0.446 109.311 108.800 0.109 0.000 2.697 297 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.686 297 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.686 297 G C 0.658 175.599 174.900 0.068 0.000 1.179 297 G CA -0.216 44.928 45.100 0.073 0.000 0.765 297 G HN 0.385 nan 8.290 nan 0.000 0.649 298 S N -0.815 114.908 115.700 0.038 0.000 2.419 298 S HA -0.069 4.401 4.470 -0.000 0.000 0.233 298 S C 1.977 176.594 174.600 0.029 0.000 1.016 298 S CA 2.334 60.550 58.200 0.026 0.000 0.974 298 S CB -0.216 62.989 63.200 0.010 0.000 0.786 298 S HN 2.252 nan 8.310 nan 0.000 0.492 299 T N 0.319 114.892 114.554 0.032 0.000 3.223 299 T HA 0.379 4.729 4.350 -0.000 0.000 0.259 299 T C 0.490 175.209 174.700 0.032 0.000 1.015 299 T CA -0.091 62.025 62.100 0.026 0.000 0.908 299 T CB -0.326 68.554 68.868 0.020 0.000 1.054 299 T HN 0.476 nan 8.240 nan 0.000 0.567 300 S N 0.447 116.177 115.700 0.049 0.000 2.632 300 S HA 0.293 4.763 4.470 -0.000 0.000 0.267 300 S C 1.239 175.852 174.600 0.021 0.000 1.276 300 S CA -0.604 57.626 58.200 0.049 0.000 0.998 300 S CB 1.640 64.904 63.200 0.106 0.000 0.953 300 S HN 0.201 nan 8.310 nan 0.000 0.547 301 Q N 0.645 120.440 119.800 -0.009 0.000 2.167 301 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 301 Q C 1.546 177.523 176.000 -0.037 0.000 0.970 301 Q CA 1.894 57.680 55.803 -0.028 0.000 0.855 301 Q CB -0.581 28.127 28.738 -0.050 0.000 0.911 301 Q HN 0.851 nan 8.270 nan 0.000 0.438 302 E N -0.705 119.456 120.200 -0.066 0.000 2.058 302 E HA -0.135 4.215 4.350 -0.000 0.000 0.194 302 E C 1.968 178.592 176.600 0.040 0.000 0.997 302 E CA 1.552 57.912 56.400 -0.068 0.000 0.801 302 E CB -0.392 29.193 29.700 -0.190 0.000 0.746 302 E HN 0.205 nan 8.360 nan 0.000 0.450 303 V N 0.867 120.825 119.914 0.074 0.000 2.343 303 V HA -0.259 3.861 4.120 -0.000 0.000 0.247 303 V C 2.188 178.313 176.094 0.052 0.000 1.051 303 V CA 1.729 64.074 62.300 0.075 0.000 1.036 303 V CB -0.859 31.003 31.823 0.065 0.000 0.654 303 V HN 0.354 nan 8.190 nan 0.000 0.451 304 A N -0.346 122.493 122.820 0.033 0.000 1.908 304 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 304 A C 2.492 180.093 177.584 0.028 0.000 1.181 304 A CA 2.351 54.403 52.037 0.025 0.000 0.627 304 A CB -0.732 18.274 19.000 0.011 0.000 0.818 304 A HN 0.505 nan 8.150 nan 0.000 0.445 305 S N -0.558 115.151 115.700 0.016 0.000 2.382 305 S HA -0.107 4.363 4.470 -0.000 0.000 0.228 305 S C 1.870 176.494 174.600 0.039 0.000 1.027 305 S CA 1.321 59.525 58.200 0.005 0.000 0.991 305 S CB -0.388 62.796 63.200 -0.027 0.000 0.823 305 S HN 0.346 nan 8.310 nan 0.000 0.469 306 V N 1.936 121.902 119.914 0.086 0.000 2.343 306 V HA -0.185 3.935 4.120 -0.000 0.000 0.247 306 V C 2.249 178.491 176.094 0.246 0.000 1.051 306 V CA 1.610 64.016 62.300 0.178 0.000 1.036 306 V CB -0.513 31.431 31.823 0.201 0.000 0.654 306 V HN 0.427 nan 8.190 nan 0.000 0.451 307 K N -0.575 119.918 120.400 0.155 0.000 2.057 307 K HA -0.181 4.139 4.320 -0.000 0.000 0.207 307 K C 2.343 179.023 176.600 0.133 0.000 1.049 307 K CA 1.231 57.603 56.287 0.142 0.000 0.931 307 K CB -0.230 32.312 32.500 0.069 0.000 0.714 307 K HN 0.381 nan 8.250 nan 0.000 0.440 308 Q N 0.210 120.060 119.800 0.083 0.000 2.124 308 Q HA -0.111 4.229 4.340 -0.000 0.000 0.202 308 Q C 2.209 178.240 176.000 0.052 0.000 0.977 308 Q CA 1.568 57.407 55.803 0.059 0.000 0.850 308 Q CB -0.276 28.480 28.738 0.030 0.000 0.901 308 Q HN 0.333 nan 8.270 nan 0.000 0.429 309 A N 0.068 122.896 122.820 0.013 0.000 1.877 309 A HA -0.149 4.171 4.320 -0.000 0.000 0.216 309 A C 1.889 179.394 177.584 -0.133 0.000 1.186 309 A CA 1.204 53.184 52.037 -0.096 0.000 0.620 309 A CB -0.812 18.062 19.000 -0.209 0.000 0.822 309 A HN 0.276 nan 8.150 nan 0.000 0.443 310 F N 0.518 120.480 119.950 0.019 0.000 2.234 310 F HA -0.104 4.423 4.527 -0.000 0.000 0.299 310 F C 2.018 177.814 175.800 -0.007 0.000 1.087 310 F CA 1.431 59.428 58.000 -0.005 0.000 1.340 310 F CB -0.232 38.750 39.000 -0.029 0.000 1.031 310 F HN 0.199 nan 8.300 nan 0.000 0.500 311 D N 0.066 120.564 120.400 0.164 0.000 2.117 311 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 311 D C 2.379 178.748 176.300 0.115 0.000 0.987 311 D CA 1.354 55.421 54.000 0.112 0.000 0.829 311 D CB -0.565 40.291 40.800 0.094 0.000 0.961 311 D HN 0.218 nan 8.370 nan 0.000 0.460 312 A N 0.628 123.526 122.820 0.130 0.000 1.940 312 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 312 A C 2.177 179.933 177.584 0.286 0.000 1.176 312 A CA 1.819 53.988 52.037 0.219 0.000 0.631 312 A CB -0.512 18.627 19.000 0.233 0.000 0.814 312 A HN 0.254 nan 8.150 nan 0.000 0.446 313 V N -3.841 116.153 119.914 0.133 0.000 3.514 313 V HA 0.540 4.660 4.120 -0.000 0.000 0.301 313 V C 1.223 177.050 176.094 -0.445 0.000 1.346 313 V CA 0.478 62.777 62.300 -0.002 0.000 1.156 313 V CB -0.941 30.911 31.823 0.048 0.000 1.029 313 V HN 1.483 nan 8.190 nan 0.000 0.428 314 G N 0.249 108.846 108.800 -0.338 0.000 2.160 314 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.251 314 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.251 314 G C 0.007 174.829 174.900 -0.130 0.000 1.008 314 G CA 0.178 45.105 45.100 -0.290 0.000 0.724 314 G HN 0.893 nan 8.290 nan 0.000 0.514 315 V N 1.063 120.937 119.914 -0.067 0.000 2.333 315 V HA 0.520 4.640 4.120 -0.000 0.000 0.274 315 V C 0.669 176.721 176.094 -0.070 0.000 1.028 315 V CA -0.099 62.126 62.300 -0.125 0.000 0.851 315 V CB 1.371 33.244 31.823 0.082 0.000 1.000 315 V HN 0.496 nan 8.190 nan 0.000 0.456 316 K N 0.000 120.319 120.400 -0.135 0.000 2.780 316 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 316 K CA 0.000 56.233 56.287 -0.090 0.000 0.838 316 K CB 0.000 32.466 32.500 -0.056 0.000 1.064 316 K HN 0.000 nan 8.250 nan 0.000 0.543