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 2zmw_1_B DATA FIRST_RESID 2 DATA SEQUENCE VSVIKPEMKM RYYMDGSVNG HEFTIEGEGT GRPYEGHQEM TLRVTMAKGG DATA SEQUENCE PMPFAFDLVS HVXXXXHRPF TKYPEEIPDY FKQAFPEGLS WERSLEFEDG DATA SEQUENCE GSASVSAHIS LRGNTFYHKS KFTGVNFPAD GPIMQNQSVD WEPSTEKITA DATA SEQUENCE SDGVLKGDVT MYLKLEGGGN HKCQFKTTYK AAKKILKMPG SHYISHRLVR DATA SEQUENCE KTEGNITELV EDAVAHS 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.099 176.094 0.008 0.000 1.182 2 V CA 0.000 62.304 62.300 0.007 0.000 1.235 2 V CB 0.000 31.828 31.823 0.008 0.000 1.184 3 S N 0.971 116.674 115.700 0.005 0.000 2.501 3 S HA 0.754 5.225 4.470 0.002 0.000 0.301 3 S C 0.516 175.118 174.600 0.003 0.000 1.096 3 S CA -0.161 58.044 58.200 0.009 0.000 1.063 3 S CB 1.814 65.017 63.200 0.006 0.000 1.042 3 S HN 0.896 nan 8.310 nan 0.000 0.494 4 V N 2.444 122.371 119.914 0.022 0.000 2.326 4 V HA 0.251 4.373 4.120 0.002 0.000 0.237 4 V C 0.303 176.376 176.094 -0.035 0.000 1.044 4 V CA 0.996 63.310 62.300 0.023 0.000 1.035 4 V CB -0.123 31.747 31.823 0.078 0.000 0.675 4 V HN 0.708 nan 8.190 nan 0.000 0.470 5 I N 0.982 121.567 120.570 0.024 0.000 2.411 5 I HA 0.319 4.490 4.170 0.002 0.000 0.284 5 I C -0.377 175.815 176.117 0.124 0.000 1.012 5 I CA -0.377 60.920 61.300 -0.006 0.000 1.119 5 I CB 1.461 39.479 38.000 0.030 0.000 1.261 5 I HN 0.152 nan 8.210 nan 0.000 0.448 6 K N 6.467 126.901 120.400 0.058 0.000 2.107 6 K HA 0.320 4.641 4.320 0.002 0.000 0.251 6 K C -1.750 174.993 176.600 0.239 0.000 1.012 6 K CA -1.367 54.993 56.287 0.122 0.000 0.920 6 K CB 0.613 33.141 32.500 0.046 0.000 1.033 6 K HN 0.193 nan 8.250 nan 0.000 0.478 7 P HA -0.146 nan 4.420 nan 0.000 0.220 7 P C -0.679 176.757 177.300 0.228 0.000 1.148 7 P CA 1.260 64.532 63.100 0.287 0.000 0.803 7 P CB 0.330 32.117 31.700 0.145 0.000 0.782 8 E N -0.673 119.623 120.200 0.161 0.000 2.241 8 E HA 0.374 4.725 4.350 0.002 0.000 0.263 8 E C -0.969 175.705 176.600 0.123 0.000 0.882 8 E CA -0.576 55.916 56.400 0.153 0.000 0.769 8 E CB 0.709 30.477 29.700 0.112 0.000 1.185 8 E HN -0.213 nan 8.360 nan 0.000 0.415 9 M N 2.268 121.976 119.600 0.181 0.000 2.690 9 M HA 0.492 4.973 4.480 0.002 0.000 0.302 9 M C -0.597 175.794 176.300 0.150 0.000 1.234 9 M CA -0.753 54.627 55.300 0.133 0.000 0.853 9 M CB 2.003 34.698 32.600 0.159 0.000 1.748 9 M HN 0.356 nan 8.290 nan 0.000 0.469 10 K N 0.838 121.274 120.400 0.060 0.000 2.185 10 K HA 0.851 5.172 4.320 0.002 0.000 0.240 10 K C -1.220 175.391 176.600 0.017 0.000 0.983 10 K CA -0.703 55.596 56.287 0.019 0.000 0.873 10 K CB 1.835 34.312 32.500 -0.037 0.000 1.118 10 K HN 0.461 nan 8.250 nan 0.000 0.441 11 M N 0.864 120.422 119.600 -0.069 0.000 2.484 11 M HA 0.437 4.919 4.480 0.002 0.000 0.289 11 M C -1.014 175.077 176.300 -0.348 0.000 1.206 11 M CA -0.479 54.698 55.300 -0.204 0.000 0.892 11 M CB 2.448 34.884 32.600 -0.272 0.000 1.712 11 M HN 0.265 nan 8.290 nan 0.000 0.462 12 R N 1.365 121.573 120.500 -0.486 0.000 2.575 12 R HA 0.652 4.993 4.340 0.002 0.000 0.293 12 R C -1.853 174.291 176.300 -0.260 0.000 0.983 12 R CA -0.678 55.257 56.100 -0.275 0.000 0.887 12 R CB 2.089 32.274 30.300 -0.192 0.000 1.184 12 R HN 0.685 nan 8.270 nan 0.000 0.445 13 Y N 1.246 121.659 120.300 0.189 0.000 2.485 13 Y HA 0.474 5.025 4.550 0.002 0.000 0.345 13 Y C -0.635 175.444 175.900 0.299 0.000 0.998 13 Y CA -0.970 57.272 58.100 0.236 0.000 1.059 13 Y CB 1.985 40.512 38.460 0.112 0.000 1.234 13 Y HN 0.491 nan 8.280 nan 0.000 0.461 14 Y N 3.737 124.256 120.300 0.366 0.000 2.399 14 Y HA 0.563 5.114 4.550 0.002 0.000 0.327 14 Y C -1.512 174.524 175.900 0.228 0.000 1.111 14 Y CA -1.279 56.973 58.100 0.253 0.000 1.047 14 Y CB 1.644 40.224 38.460 0.199 0.000 1.259 14 Y HN 0.727 nan 8.280 nan 0.000 0.434 15 M N 6.025 125.326 119.600 -0.498 0.000 2.393 15 M HA 0.458 4.939 4.480 0.002 0.000 0.299 15 M C -2.117 173.889 176.300 -0.491 0.000 1.103 15 M CA -0.457 54.672 55.300 -0.286 0.000 0.910 15 M CB 1.706 34.266 32.600 -0.066 0.000 1.659 15 M HN 0.666 nan 8.290 nan 0.000 0.445 16 D N 3.669 123.914 120.400 -0.258 0.000 2.349 16 D HA 0.590 5.231 4.640 0.002 0.000 0.232 16 D C -0.396 175.713 176.300 -0.318 0.000 1.071 16 D CA 0.229 54.092 54.000 -0.228 0.000 0.832 16 D CB 1.931 42.718 40.800 -0.022 0.000 1.086 16 D HN 0.850 nan 8.370 nan 0.000 0.504 17 G N -0.072 108.306 108.800 -0.704 0.000 2.730 17 G HA2 0.578 4.539 3.960 0.002 0.000 0.289 17 G HA3 0.578 4.539 3.960 0.002 0.000 0.289 17 G C -1.180 173.121 174.900 -0.998 0.000 1.341 17 G CA -0.626 43.883 45.100 -0.985 0.000 0.932 17 G HN 0.290 nan 8.290 nan 0.000 0.481 18 S N -1.367 114.076 115.700 -0.429 0.000 2.543 18 S HA 0.599 5.071 4.470 0.002 0.000 0.273 18 S C -1.604 173.103 174.600 0.179 0.000 1.152 18 S CA -0.473 57.696 58.200 -0.051 0.000 0.910 18 S CB 1.628 64.809 63.200 -0.032 0.000 1.105 18 S HN 0.991 nan 8.310 nan 0.000 0.465 19 V N 5.068 125.099 119.914 0.193 0.000 2.612 19 V HA 0.547 4.668 4.120 0.002 0.000 0.301 19 V C 0.302 176.486 176.094 0.150 0.000 1.059 19 V CA -0.833 61.517 62.300 0.084 0.000 0.886 19 V CB 1.405 33.006 31.823 -0.369 0.000 1.007 19 V HN 1.120 nan 8.190 nan 0.000 0.426 20 N N 3.357 122.164 118.700 0.179 0.000 2.727 20 N HA -0.259 4.482 4.740 0.002 0.000 0.249 20 N C 1.189 176.719 175.510 0.033 0.000 1.048 20 N CA 0.714 53.861 53.050 0.162 0.000 0.714 20 N CB -0.521 38.108 38.487 0.236 0.000 0.959 20 N HN 1.511 nan 8.380 nan 0.000 0.544 21 G N -0.658 108.150 108.800 0.012 0.000 2.205 21 G HA2 -0.316 3.645 3.960 0.002 0.000 0.261 21 G HA3 -0.316 3.645 3.960 0.002 0.000 0.261 21 G C -0.139 174.689 174.900 -0.119 0.000 0.980 21 G CA 0.466 45.519 45.100 -0.078 0.000 0.632 21 G HN 0.687 nan 8.290 nan 0.000 0.533 22 H N 1.763 120.903 119.070 0.117 0.000 2.782 22 H HA 0.369 4.926 4.556 0.002 0.000 0.285 22 H C 0.398 175.876 175.328 0.248 0.000 1.093 22 H CA -0.009 56.144 56.048 0.176 0.000 1.410 22 H CB 0.571 30.464 29.762 0.217 0.000 1.439 22 H HN 0.537 nan 8.280 nan 0.000 0.469 23 E N 3.201 123.559 120.200 0.262 0.000 2.343 23 E HA 0.361 4.712 4.350 0.002 0.000 0.269 23 E C -0.470 176.309 176.600 0.299 0.000 1.047 23 E CA -0.357 56.140 56.400 0.162 0.000 0.874 23 E CB 1.144 30.880 29.700 0.061 0.000 1.033 23 E HN 0.446 nan 8.360 nan 0.000 0.409 24 F N -1.584 118.422 119.950 0.093 0.000 2.773 24 F HA 0.540 5.068 4.527 0.002 0.000 0.314 24 F C -1.086 174.729 175.800 0.026 0.000 1.160 24 F CA -1.052 56.997 58.000 0.082 0.000 0.920 24 F CB 1.082 40.166 39.000 0.141 0.000 1.323 24 F HN 0.304 nan 8.300 nan 0.000 0.457 25 T N -0.162 114.519 114.554 0.212 0.000 2.906 25 T HA 0.849 5.201 4.350 0.002 0.000 0.295 25 T C -1.094 173.685 174.700 0.132 0.000 1.061 25 T CA -0.710 61.386 62.100 -0.006 0.000 1.000 25 T CB 2.037 70.877 68.868 -0.047 0.000 1.103 25 T HN 0.807 nan 8.240 nan 0.000 0.486 26 I N 1.203 121.755 120.570 -0.030 0.000 2.533 26 I HA 0.504 4.675 4.170 0.002 0.000 0.290 26 I C -0.476 175.645 176.117 0.008 0.000 1.056 26 I CA -0.802 60.539 61.300 0.068 0.000 1.057 26 I CB 2.345 40.429 38.000 0.139 0.000 1.240 26 I HN 0.725 nan 8.210 nan 0.000 0.423 27 E N 3.393 123.660 120.200 0.111 0.000 2.317 27 E HA 0.807 5.158 4.350 0.002 0.000 0.270 27 E C -0.608 176.106 176.600 0.190 0.000 0.885 27 E CA -0.867 55.651 56.400 0.197 0.000 0.760 27 E CB 3.211 33.051 29.700 0.234 0.000 1.227 27 E HN 0.815 nan 8.360 nan 0.000 0.434 28 G N 1.178 110.134 108.800 0.260 0.000 2.441 28 G HA2 0.438 4.400 3.960 0.002 0.000 0.294 28 G HA3 0.438 4.400 3.960 0.002 0.000 0.294 28 G C -1.778 173.313 174.900 0.318 0.000 1.393 28 G CA -0.733 44.513 45.100 0.242 0.000 0.796 28 G HN 0.445 nan 8.290 nan 0.000 0.494 29 E N -0.766 119.585 120.200 0.252 0.000 2.413 29 E HA 0.771 5.123 4.350 0.002 0.000 0.277 29 E C -0.309 176.398 176.600 0.178 0.000 0.958 29 E CA -0.633 55.873 56.400 0.177 0.000 0.779 29 E CB 1.819 31.567 29.700 0.080 0.000 1.278 29 E HN 1.597 nan 8.360 nan 0.000 0.456 30 G N -0.082 108.787 108.800 0.116 0.000 2.663 30 G HA2 0.682 4.643 3.960 0.002 0.000 0.299 30 G HA3 0.682 4.643 3.960 0.002 0.000 0.299 30 G C -1.236 173.664 174.900 0.000 0.000 1.372 30 G CA -0.158 44.986 45.100 0.072 0.000 0.781 30 G HN 0.849 nan 8.290 nan 0.000 0.491 31 T N -3.054 111.478 114.554 -0.036 0.000 2.916 31 T HA 0.853 5.204 4.350 0.002 0.000 0.305 31 T C -0.102 174.547 174.700 -0.086 0.000 1.119 31 T CA 0.057 62.145 62.100 -0.019 0.000 1.008 31 T CB 1.969 70.852 68.868 0.024 0.000 1.129 31 T HN 1.978 nan 8.240 nan 0.000 0.480 32 G N 0.958 109.752 108.800 -0.011 0.000 2.649 32 G HA2 0.635 4.597 3.960 0.002 0.000 0.290 32 G HA3 0.635 4.597 3.960 0.002 0.000 0.290 32 G C -1.585 173.525 174.900 0.351 0.000 1.426 32 G CA -1.068 44.027 45.100 -0.009 0.000 0.794 32 G HN 0.658 nan 8.290 nan 0.000 0.483 33 R N 0.947 121.686 120.500 0.399 0.000 2.335 33 R HA 0.317 4.658 4.340 0.002 0.000 0.302 33 R C -2.164 174.358 176.300 0.370 0.000 1.147 33 R CA -1.881 54.433 56.100 0.356 0.000 1.111 33 R CB 1.745 32.207 30.300 0.271 0.000 1.122 33 R HN 0.212 nan 8.270 nan 0.000 0.557 34 P HA -0.157 nan 4.420 nan 0.000 0.216 34 P C 0.643 177.791 177.300 -0.253 0.000 1.153 34 P CA 1.447 64.376 63.100 -0.285 0.000 0.858 34 P CB 0.065 31.342 31.700 -0.705 0.000 0.789 35 Y N -0.727 119.637 120.300 0.107 0.000 2.561 35 Y HA -0.004 4.547 4.550 0.002 0.000 0.291 35 Y C 1.751 177.725 175.900 0.124 0.000 1.141 35 Y CA 0.816 58.982 58.100 0.110 0.000 1.303 35 Y CB -0.698 37.812 38.460 0.083 0.000 1.015 35 Y HN 0.104 nan 8.280 nan 0.000 0.547 36 E N -0.943 119.397 120.200 0.234 0.000 2.498 36 E HA 0.209 4.560 4.350 0.002 0.000 0.203 36 E C 1.239 177.954 176.600 0.191 0.000 1.013 36 E CA 0.271 56.786 56.400 0.192 0.000 0.927 36 E CB 0.479 30.280 29.700 0.168 0.000 1.012 36 E HN 0.357 nan 8.360 nan 0.000 0.482 37 G N 2.471 111.392 108.800 0.201 0.000 2.323 37 G HA2 -0.306 3.655 3.960 0.002 0.000 0.292 37 G HA3 -0.306 3.655 3.960 0.002 0.000 0.292 37 G C -0.372 174.663 174.900 0.225 0.000 1.040 37 G CA 0.971 46.188 45.100 0.196 0.000 0.942 37 G HN 0.466 nan 8.290 nan 0.000 0.506 38 H N -0.157 119.006 119.070 0.155 0.000 2.529 38 H HA 0.675 5.232 4.556 0.002 0.000 0.348 38 H C -0.062 175.239 175.328 -0.044 0.000 1.079 38 H CA -0.206 55.882 56.048 0.066 0.000 1.198 38 H CB 1.253 31.052 29.762 0.062 0.000 1.521 38 H HN 0.552 nan 8.280 nan 0.000 0.514 39 Q N 3.138 122.496 119.800 -0.737 0.000 2.377 39 Q HA 0.514 4.856 4.340 0.002 0.000 0.279 39 Q C -1.487 174.162 176.000 -0.585 0.000 1.049 39 Q CA -1.140 54.247 55.803 -0.693 0.000 0.825 39 Q CB 2.948 31.193 28.738 -0.822 0.000 1.401 39 Q HN 0.657 nan 8.270 nan 0.000 0.404 40 E N 3.142 123.128 120.200 -0.356 0.000 2.292 40 E HA 0.662 5.013 4.350 0.002 0.000 0.272 40 E C -0.817 175.722 176.600 -0.101 0.000 0.881 40 E CA -0.715 55.573 56.400 -0.187 0.000 0.754 40 E CB 2.524 32.178 29.700 -0.077 0.000 1.201 40 E HN 0.715 nan 8.360 nan 0.000 0.425 41 M N -0.824 118.735 119.600 -0.068 0.000 2.773 41 M HA 0.608 5.090 4.480 0.002 0.000 0.270 41 M C -1.488 174.791 176.300 -0.035 0.000 1.238 41 M CA -0.766 54.528 55.300 -0.010 0.000 0.832 41 M CB 2.365 34.983 32.600 0.031 0.000 1.672 41 M HN 0.253 nan 8.290 nan 0.000 0.480 42 T N 2.240 116.791 114.554 -0.004 0.000 2.841 42 T HA 0.767 5.118 4.350 0.002 0.000 0.285 42 T C -0.926 173.763 174.700 -0.018 0.000 0.991 42 T CA -0.551 61.525 62.100 -0.039 0.000 0.966 42 T CB 1.529 70.384 68.868 -0.023 0.000 0.962 42 T HN 0.551 nan 8.240 nan 0.000 0.438 43 L N 3.089 124.265 121.223 -0.078 0.000 2.381 43 L HA 0.661 5.003 4.340 0.002 0.000 0.268 43 L C -0.021 176.816 176.870 -0.054 0.000 0.997 43 L CA -0.993 53.833 54.840 -0.024 0.000 0.818 43 L CB 2.138 44.213 42.059 0.027 0.000 1.310 43 L HN 0.366 nan 8.230 nan 0.000 0.416 44 R N 1.907 122.418 120.500 0.018 0.000 2.393 44 R HA 0.614 4.955 4.340 0.002 0.000 0.315 44 R C -1.254 175.075 176.300 0.048 0.000 0.952 44 R CA -0.771 55.331 56.100 0.004 0.000 0.842 44 R CB 2.369 32.681 30.300 0.020 0.000 1.163 44 R HN 0.264 nan 8.270 nan 0.000 0.450 45 V N 2.692 122.616 119.914 0.018 0.000 2.439 45 V HA 0.319 4.441 4.120 0.002 0.000 0.282 45 V C 0.034 176.145 176.094 0.029 0.000 1.039 45 V CA -0.242 62.081 62.300 0.037 0.000 0.913 45 V CB 1.769 33.557 31.823 -0.058 0.000 0.983 45 V HN 0.752 nan 8.190 nan 0.000 0.460 46 T N 6.382 120.994 114.554 0.098 0.000 2.864 46 T HA 0.455 4.807 4.350 0.002 0.000 0.299 46 T C -0.140 174.653 174.700 0.155 0.000 1.011 46 T CA -0.577 61.580 62.100 0.095 0.000 0.975 46 T CB 0.894 69.822 68.868 0.100 0.000 0.962 46 T HN 0.365 nan 8.240 nan 0.000 0.448 47 M N 2.210 121.881 119.600 0.119 0.000 2.238 47 M HA 0.339 4.820 4.480 0.002 0.000 0.347 47 M C 1.668 178.060 176.300 0.153 0.000 1.173 47 M CA -0.735 54.670 55.300 0.176 0.000 1.147 47 M CB 0.091 32.758 32.600 0.112 0.000 1.547 47 M HN 0.745 nan 8.290 nan 0.000 0.455 48 A N 3.594 126.519 122.820 0.175 0.000 1.978 48 A HA -0.150 4.171 4.320 0.002 0.000 0.220 48 A C 1.613 179.257 177.584 0.099 0.000 1.170 48 A CA 1.623 53.734 52.037 0.124 0.000 0.636 48 A CB -0.301 18.767 19.000 0.114 0.000 0.810 48 A HN 0.829 nan 8.150 nan 0.000 0.448 49 K N -0.673 119.791 120.400 0.107 0.000 2.410 49 K HA 0.360 4.682 4.320 0.002 0.000 0.200 49 K C 0.765 177.404 176.600 0.065 0.000 1.023 49 K CA 0.278 56.614 56.287 0.083 0.000 1.149 49 K CB -0.084 32.472 32.500 0.093 0.000 0.859 49 K HN 0.627 nan 8.250 nan 0.000 0.514 50 G N 0.900 109.739 108.800 0.064 0.000 2.877 50 G HA2 0.013 3.974 3.960 0.002 0.000 0.279 50 G HA3 0.013 3.974 3.960 0.002 0.000 0.279 50 G C 0.204 175.119 174.900 0.025 0.000 1.431 50 G CA -0.601 44.524 45.100 0.042 0.000 0.883 50 G HN 0.627 nan 8.290 nan 0.000 0.547 51 G N -0.988 107.814 108.800 0.003 0.000 2.757 51 G HA2 0.339 4.300 3.960 0.002 0.000 0.638 51 G HA3 0.339 4.300 3.960 0.002 0.000 0.638 51 G C -1.699 173.171 174.900 -0.050 0.000 1.344 51 G CA 0.494 45.583 45.100 -0.019 0.000 0.855 51 G HN 1.635 nan 8.290 nan 0.000 0.537 52 P HA 0.376 nan 4.420 nan 0.000 0.271 52 P C 0.592 177.783 177.300 -0.182 0.000 1.218 52 P CA -0.170 62.855 63.100 -0.126 0.000 0.780 52 P CB 0.585 32.213 31.700 -0.119 0.000 0.901 53 M N 2.905 122.337 119.600 -0.280 0.000 2.228 53 M HA 0.265 4.746 4.480 0.002 0.000 0.351 53 M C -1.728 174.294 176.300 -0.462 0.000 1.233 53 M CA -1.177 53.841 55.300 -0.470 0.000 1.129 53 M CB 0.288 32.424 32.600 -0.772 0.000 1.604 53 M HN 0.156 nan 8.290 nan 0.000 0.457 54 P HA 0.196 nan 4.420 nan 0.000 0.262 54 P C -1.007 176.177 177.300 -0.193 0.000 1.304 54 P CA 0.230 63.159 63.100 -0.285 0.000 0.859 54 P CB -0.269 31.235 31.700 -0.327 0.000 1.310 55 F N -1.502 118.281 119.950 -0.279 0.000 2.603 55 F HA 0.824 5.352 4.527 0.002 0.000 0.317 55 F C -0.413 175.236 175.800 -0.251 0.000 1.066 55 F CA -2.231 55.597 58.000 -0.287 0.000 0.941 55 F CB 0.502 39.290 39.000 -0.355 0.000 1.291 55 F HN -0.185 nan 8.300 nan 0.000 0.472 56 A N 1.578 124.370 122.820 -0.047 0.000 2.477 56 A HA 0.225 4.546 4.320 0.002 0.000 0.246 56 A C 0.372 177.962 177.584 0.010 0.000 1.078 56 A CA -0.269 51.722 52.037 -0.078 0.000 0.770 56 A CB -0.364 18.569 19.000 -0.111 0.000 1.011 56 A HN 0.944 nan 8.150 nan 0.000 0.494 57 F N 1.163 121.019 119.950 -0.157 0.000 2.365 57 F HA -0.120 4.409 4.527 0.002 0.000 0.300 57 F C 1.587 177.404 175.800 0.028 0.000 1.090 57 F CA 1.920 59.858 58.000 -0.103 0.000 1.408 57 F CB 0.116 39.029 39.000 -0.144 0.000 1.060 57 F HN 0.725 nan 8.300 nan 0.000 0.534 58 D N 0.376 120.819 120.400 0.071 0.000 2.221 58 D HA -0.211 4.430 4.640 0.002 0.000 0.204 58 D C 2.295 178.818 176.300 0.372 0.000 0.982 58 D CA 1.076 55.121 54.000 0.075 0.000 0.857 58 D CB -0.382 40.178 40.800 -0.399 0.000 0.934 58 D HN 0.337 nan 8.370 nan 0.000 0.475 59 L N 0.959 122.294 121.223 0.187 0.000 2.127 59 L HA -0.165 4.176 4.340 0.002 0.000 0.211 59 L C 2.012 179.067 176.870 0.308 0.000 1.089 59 L CA 1.437 56.461 54.840 0.306 0.000 0.757 59 L CB -0.039 41.979 42.059 -0.069 0.000 0.899 59 L HN 0.057 nan 8.230 nan 0.000 0.434 60 V N -4.978 114.837 119.914 -0.165 0.000 3.477 60 V HA 0.210 4.332 4.120 0.002 0.000 0.297 60 V C 2.057 177.865 176.094 -0.476 0.000 1.433 60 V CA 0.526 62.531 62.300 -0.492 0.000 1.052 60 V CB -0.489 30.869 31.823 -0.776 0.000 0.895 60 V HN 0.435 nan 8.190 nan 0.000 0.438 61 S N 2.072 117.652 115.700 -0.201 0.000 2.383 61 S HA -0.317 4.154 4.470 0.002 0.000 0.229 61 S C 1.954 176.587 174.600 0.055 0.000 1.030 61 S CA 1.860 60.084 58.200 0.038 0.000 1.002 61 S CB -1.243 62.191 63.200 0.390 0.000 0.829 61 S HN 0.928 nan 8.310 nan 0.000 0.467 62 H N 0.869 120.043 119.070 0.173 0.000 2.567 62 H HA 0.288 4.845 4.556 0.003 0.000 0.276 62 H C 0.744 176.128 175.328 0.093 0.000 1.016 62 H CA 0.411 56.500 56.048 0.068 0.000 1.186 62 H CB -1.019 28.757 29.762 0.022 0.000 1.351 62 H HN 0.315 nan 8.280 nan 0.000 0.605 69 R N 0.496 120.973 120.500 -0.039 0.000 2.211 69 R HA -0.062 4.279 4.340 0.002 0.000 0.240 69 R C -1.215 174.944 176.300 -0.235 0.000 1.144 69 R CA 0.336 56.156 56.100 -0.467 0.000 0.992 69 R CB -0.998 28.323 30.300 -1.631 0.000 0.869 69 R HN 0.427 nan 8.270 nan 0.000 0.462 70 P HA -0.104 nan 4.420 nan 0.000 0.222 70 P C -0.009 177.059 177.300 -0.388 0.000 1.147 70 P CA 0.926 63.914 63.100 -0.187 0.000 0.790 70 P CB -0.043 31.352 31.700 -0.509 0.000 0.780 71 F N 0.023 119.901 119.950 -0.121 0.000 2.573 71 F HA 0.249 4.777 4.527 0.002 0.000 0.349 71 F C 0.374 176.154 175.800 -0.033 0.000 1.213 71 F CA 0.193 58.132 58.000 -0.102 0.000 1.300 71 F CB -0.465 38.450 39.000 -0.142 0.000 1.661 71 F HN -0.322 nan 8.300 nan 0.000 0.616 72 T N 0.789 115.417 114.554 0.123 0.000 2.971 72 T HA 0.180 4.531 4.350 0.002 0.000 0.304 72 T C -0.596 174.219 174.700 0.191 0.000 1.038 72 T CA -1.048 61.138 62.100 0.142 0.000 1.007 72 T CB 1.854 70.848 68.868 0.211 0.000 1.055 72 T HN 0.206 nan 8.240 nan 0.000 0.451 73 K N 3.132 123.596 120.400 0.106 0.000 2.338 73 K HA 0.247 4.569 4.320 0.002 0.000 0.290 73 K C -1.250 175.392 176.600 0.070 0.000 1.069 73 K CA -0.211 56.152 56.287 0.127 0.000 0.941 73 K CB 0.190 32.746 32.500 0.094 0.000 1.023 73 K HN 0.548 nan 8.250 nan 0.000 0.477 74 Y N 4.846 125.211 120.300 0.108 0.000 2.328 74 Y HA 0.281 4.832 4.550 0.002 0.000 0.337 74 Y C -1.837 174.111 175.900 0.080 0.000 1.008 74 Y CA -2.118 56.036 58.100 0.089 0.000 1.129 74 Y CB 1.327 39.839 38.460 0.086 0.000 1.185 74 Y HN 0.625 nan 8.280 nan 0.000 0.476 75 P HA 0.106 nan 4.420 nan 0.000 0.271 75 P C 0.133 177.515 177.300 0.136 0.000 1.218 75 P CA -0.152 63.015 63.100 0.112 0.000 0.780 75 P CB 0.817 32.556 31.700 0.066 0.000 0.901 76 E N 0.813 121.073 120.200 0.099 0.000 2.333 76 E HA -0.223 4.129 4.350 0.002 0.000 0.198 76 E C 1.463 178.100 176.600 0.062 0.000 1.007 76 E CA 0.680 57.128 56.400 0.080 0.000 0.845 76 E CB 0.056 29.789 29.700 0.056 0.000 0.766 76 E HN 0.626 nan 8.360 nan 0.000 0.507 77 E N 0.750 120.985 120.200 0.058 0.000 2.208 77 E HA -0.092 4.259 4.350 0.002 0.000 0.193 77 E C 0.226 176.846 176.600 0.033 0.000 0.988 77 E CA 0.422 56.846 56.400 0.041 0.000 0.828 77 E CB 0.297 30.020 29.700 0.038 0.000 0.763 77 E HN 0.160 nan 8.360 nan 0.000 0.478 78 I N 2.345 122.948 120.570 0.055 0.000 2.362 78 I HA 0.294 4.465 4.170 0.002 0.000 0.289 78 I C -2.319 173.826 176.117 0.046 0.000 0.994 78 I CA -2.747 58.569 61.300 0.027 0.000 1.158 78 I CB 1.675 39.663 38.000 -0.020 0.000 1.315 78 I HN -0.139 nan 8.210 nan 0.000 0.451 79 P HA -0.036 nan 4.420 nan 0.000 0.265 79 P C -0.760 176.379 177.300 -0.269 0.000 1.193 79 P CA -0.017 63.027 63.100 -0.093 0.000 0.765 79 P CB 0.483 32.144 31.700 -0.065 0.000 0.823 80 D N 2.312 122.490 120.400 -0.370 0.000 2.479 80 D HA 0.030 4.671 4.640 0.002 0.000 0.218 80 D C 0.681 176.721 176.300 -0.435 0.000 1.131 80 D CA -0.416 53.140 54.000 -0.741 0.000 0.916 80 D CB -0.116 40.370 40.800 -0.523 0.000 1.022 80 D HN 0.341 nan 8.370 nan 0.000 0.515 81 Y N 3.594 123.511 120.300 -0.638 0.000 2.165 81 Y HA -0.274 4.277 4.550 0.003 0.000 0.286 81 Y C 1.227 176.858 175.900 -0.449 0.000 1.155 81 Y CA 1.776 59.544 58.100 -0.554 0.000 1.164 81 Y CB -0.088 37.931 38.460 -0.734 0.000 0.978 81 Y HN 0.298 nan 8.280 nan 0.000 0.513 82 F N 0.268 120.252 119.950 0.056 0.000 2.146 82 F HA -0.125 4.403 4.527 0.001 0.000 0.298 82 F C 2.227 178.097 175.800 0.118 0.000 1.096 82 F CA 1.579 59.638 58.000 0.098 0.000 1.275 82 F CB -0.708 38.349 39.000 0.095 0.000 1.008 82 F HN -0.097 nan 8.300 nan 0.000 0.480 83 K N -0.114 120.388 120.400 0.170 0.000 2.228 83 K HA -0.085 4.236 4.320 0.002 0.000 0.202 83 K C 1.957 178.653 176.600 0.159 0.000 1.051 83 K CA 0.690 57.089 56.287 0.187 0.000 0.960 83 K CB -0.253 32.282 32.500 0.059 0.000 0.743 83 K HN 0.340 nan 8.250 nan 0.000 0.458 84 Q N 0.222 120.015 119.800 -0.012 0.000 2.291 84 Q HA -0.043 4.298 4.340 0.002 0.000 0.205 84 Q C 1.908 177.832 176.000 -0.127 0.000 0.970 84 Q CA 0.920 56.676 55.803 -0.079 0.000 0.876 84 Q CB 0.014 28.644 28.738 -0.180 0.000 0.935 84 Q HN 0.303 nan 8.270 nan 0.000 0.455 85 A N -0.020 122.688 122.820 -0.187 0.000 2.121 85 A HA -0.050 4.272 4.320 0.002 0.000 0.218 85 A C 0.367 177.712 177.584 -0.399 0.000 1.154 85 A CA 0.678 52.511 52.037 -0.340 0.000 0.679 85 A CB -0.087 18.679 19.000 -0.391 0.000 0.795 85 A HN 0.161 nan 8.150 nan 0.000 0.458 86 F N -0.886 119.084 119.950 0.033 0.000 2.408 86 F HA 0.387 4.915 4.527 0.002 0.000 0.325 86 F C -0.990 174.835 175.800 0.042 0.000 1.082 86 F CA -1.910 56.139 58.000 0.082 0.000 1.032 86 F CB 0.889 39.989 39.000 0.167 0.000 1.259 86 F HN -0.106 nan 8.300 nan 0.000 0.503 87 P HA -0.041 nan 4.420 nan 0.000 0.237 87 P C 0.467 177.862 177.300 0.158 0.000 1.178 87 P CA 0.897 64.176 63.100 0.299 0.000 0.766 87 P CB 0.250 32.057 31.700 0.178 0.000 0.876 88 E N 0.687 120.880 120.200 -0.012 0.000 2.118 88 E HA 0.114 4.465 4.350 0.002 0.000 0.195 88 E C 1.280 177.793 176.600 -0.144 0.000 0.992 88 E CA 1.567 57.923 56.400 -0.073 0.000 0.804 88 E CB -0.617 29.024 29.700 -0.098 0.000 0.741 88 E HN 0.403 nan 8.360 nan 0.000 0.458 89 G N -0.902 107.635 108.800 -0.440 0.000 2.375 89 G HA2 0.214 4.175 3.960 0.002 0.000 0.663 89 G HA3 0.214 4.175 3.960 0.002 0.000 0.663 89 G C -2.017 172.582 174.900 -0.502 0.000 1.391 89 G CA -0.644 44.177 45.100 -0.464 0.000 0.949 89 G HN 0.157 nan 8.290 nan 0.000 0.646 90 L N 0.811 121.878 121.223 -0.260 0.000 2.431 90 L HA 0.929 5.270 4.340 0.002 0.000 0.266 90 L C 0.147 177.128 176.870 0.185 0.000 0.978 90 L CA 0.172 55.019 54.840 0.011 0.000 0.822 90 L CB 2.276 44.426 42.059 0.152 0.000 1.310 90 L HN 1.764 nan 8.230 nan 0.000 0.409 91 S N 3.487 119.323 115.700 0.226 0.000 2.632 91 S HA 0.902 5.374 4.470 0.002 0.000 0.289 91 S C -1.458 173.295 174.600 0.255 0.000 1.115 91 S CA -0.658 57.620 58.200 0.131 0.000 0.889 91 S CB 1.786 65.057 63.200 0.118 0.000 1.116 91 S HN 0.967 nan 8.310 nan 0.000 0.486 92 W N -0.057 121.218 121.300 -0.041 0.000 3.137 92 W HA 0.737 5.398 4.660 0.003 0.000 0.324 92 W C -1.845 174.574 176.519 -0.167 0.000 1.253 92 W CA -0.753 56.543 57.345 -0.080 0.000 1.183 92 W CB 0.619 30.062 29.460 -0.029 0.000 1.424 92 W HN 0.751 nan 8.180 nan 0.000 0.566 93 E N 1.753 122.050 120.200 0.163 0.000 2.272 93 E HA 0.581 4.933 4.350 0.002 0.000 0.269 93 E C -1.183 175.481 176.600 0.108 0.000 0.877 93 E CA -0.983 55.436 56.400 0.031 0.000 0.755 93 E CB 3.500 33.166 29.700 -0.057 0.000 1.192 93 E HN 0.390 nan 8.360 nan 0.000 0.422 94 R N 1.402 121.963 120.500 0.100 0.000 2.604 94 R HA 0.458 4.799 4.340 0.002 0.000 0.281 94 R C -1.416 174.829 176.300 -0.092 0.000 1.020 94 R CA -0.501 55.606 56.100 0.011 0.000 0.899 94 R CB 1.532 31.890 30.300 0.098 0.000 1.205 94 R HN 0.674 nan 8.270 nan 0.000 0.450 95 S N 3.801 119.420 115.700 -0.135 0.000 2.501 95 S HA 0.672 5.144 4.470 0.002 0.000 0.301 95 S C -0.889 173.600 174.600 -0.186 0.000 1.096 95 S CA -0.818 57.299 58.200 -0.139 0.000 1.063 95 S CB 1.623 64.764 63.200 -0.099 0.000 1.042 95 S HN 0.334 nan 8.310 nan 0.000 0.494 96 L N 1.791 122.921 121.223 -0.155 0.000 2.362 96 L HA 0.699 5.040 4.340 0.002 0.000 0.275 96 L C -0.469 176.366 176.870 -0.059 0.000 0.998 96 L CA -0.313 54.431 54.840 -0.160 0.000 0.820 96 L CB 1.808 43.798 42.059 -0.115 0.000 1.270 96 L HN 0.884 nan 8.230 nan 0.000 0.415 97 E N 2.383 122.511 120.200 -0.120 0.000 2.279 97 E HA 0.498 4.850 4.350 0.002 0.000 0.252 97 E C -1.557 174.980 176.600 -0.105 0.000 0.894 97 E CA -0.246 56.120 56.400 -0.056 0.000 0.785 97 E CB 0.604 30.270 29.700 -0.057 0.000 1.237 97 E HN 0.238 nan 8.360 nan 0.000 0.418 98 F N 2.240 122.227 119.950 0.062 0.000 2.371 98 F HA 0.196 4.724 4.527 0.003 0.000 0.329 98 F C 1.855 177.655 175.800 0.001 0.000 1.107 98 F CA -0.091 57.982 58.000 0.122 0.000 1.137 98 F CB 1.221 40.406 39.000 0.308 0.000 1.214 98 F HN 0.606 nan 8.300 nan 0.000 0.536 99 E N -0.229 120.005 120.200 0.056 0.000 2.204 99 E HA -0.220 4.131 4.350 0.002 0.000 0.195 99 E C 0.571 177.182 176.600 0.018 0.000 0.990 99 E CA 1.529 57.894 56.400 -0.060 0.000 0.821 99 E CB -0.426 29.145 29.700 -0.215 0.000 0.750 99 E HN 0.683 nan 8.360 nan 0.000 0.477 100 D N -0.498 119.983 120.400 0.135 0.000 2.325 100 D HA 0.130 4.772 4.640 0.002 0.000 0.225 100 D C 1.271 177.614 176.300 0.072 0.000 1.096 100 D CA 0.409 54.493 54.000 0.140 0.000 0.844 100 D CB 0.590 41.538 40.800 0.248 0.000 0.925 100 D HN 0.345 nan 8.370 nan 0.000 0.513 101 G N -0.880 107.947 108.800 0.044 0.000 2.232 101 G HA2 -0.162 3.799 3.960 0.002 0.000 0.226 101 G HA3 -0.162 3.799 3.960 0.002 0.000 0.226 101 G C 0.710 175.514 174.900 -0.159 0.000 0.996 101 G CA -0.142 44.938 45.100 -0.034 0.000 0.626 101 G HN 0.773 nan 8.290 nan 0.000 0.509 102 G N 0.334 108.959 108.800 -0.291 0.000 2.491 102 G HA2 0.625 4.587 3.960 0.002 0.000 0.242 102 G HA3 0.625 4.587 3.960 0.002 0.000 0.242 102 G C 0.302 174.873 174.900 -0.549 0.000 1.266 102 G CA 1.409 45.873 45.100 -1.059 0.000 0.844 102 G HN 1.806 nan 8.290 nan 0.000 0.571 103 S N -0.456 114.882 115.700 -0.603 0.000 2.596 103 S HA 0.879 5.350 4.470 0.002 0.000 0.270 103 S C -0.617 174.046 174.600 0.104 0.000 1.155 103 S CA -0.169 58.011 58.200 -0.032 0.000 0.827 103 S CB 1.886 65.050 63.200 -0.060 0.000 1.130 103 S HN 2.171 nan 8.310 nan 0.000 0.467 104 A N 0.700 123.584 122.820 0.107 0.000 2.612 104 A HA 0.879 5.200 4.320 0.002 0.000 0.293 104 A C -0.940 176.517 177.584 -0.212 0.000 1.075 104 A CA -0.765 51.236 52.037 -0.059 0.000 0.680 104 A CB 1.482 20.449 19.000 -0.055 0.000 1.279 104 A HN 1.136 nan 8.150 nan 0.000 0.411 105 S N -0.376 115.110 115.700 -0.357 0.000 2.557 105 S HA 0.749 5.220 4.470 0.002 0.000 0.291 105 S C -1.156 173.195 174.600 -0.415 0.000 1.116 105 S CA -0.583 57.444 58.200 -0.289 0.000 0.992 105 S CB 1.598 64.682 63.200 -0.194 0.000 1.028 105 S HN 1.776 nan 8.310 nan 0.000 0.484 106 V N 2.936 122.682 119.914 -0.280 0.000 2.932 106 V HA 0.890 5.011 4.120 0.002 0.000 0.307 106 V C -1.166 174.770 176.094 -0.263 0.000 1.147 106 V CA -0.344 61.813 62.300 -0.240 0.000 0.951 106 V CB 2.157 33.946 31.823 -0.058 0.000 1.031 106 V HN 1.061 nan 8.190 nan 0.000 0.426 107 S N 4.755 120.216 115.700 -0.398 0.000 2.570 107 S HA 1.019 5.490 4.470 0.002 0.000 0.286 107 S C -0.580 173.510 174.600 -0.849 0.000 1.099 107 S CA -0.185 57.645 58.200 -0.616 0.000 0.913 107 S CB 2.014 64.964 63.200 -0.417 0.000 1.085 107 S HN 2.161 nan 8.310 nan 0.000 0.480 108 A N 1.058 123.148 122.820 -1.217 0.000 2.572 108 A HA 0.795 5.116 4.320 0.002 0.000 0.295 108 A C -1.631 175.393 177.584 -0.934 0.000 1.072 108 A CA -0.819 50.561 52.037 -1.094 0.000 0.691 108 A CB 1.056 19.235 19.000 -1.367 0.000 1.291 108 A HN 0.981 nan 8.150 nan 0.000 0.404 109 H N 0.034 118.872 119.070 -0.386 0.000 2.547 109 H HA 0.625 5.183 4.556 0.002 0.000 0.342 109 H C -0.954 174.307 175.328 -0.112 0.000 1.048 109 H CA -0.294 55.645 56.048 -0.181 0.000 1.204 109 H CB 1.715 31.424 29.762 -0.088 0.000 1.493 109 H HN 0.515 nan 8.280 nan 0.000 0.511 110 I N 3.156 123.813 120.570 0.145 0.000 2.382 110 I HA 0.268 4.439 4.170 0.002 0.000 0.286 110 I C -0.149 176.248 176.117 0.467 0.000 1.002 110 I CA -0.488 60.975 61.300 0.272 0.000 1.135 110 I CB 1.289 39.468 38.000 0.298 0.000 1.288 110 I HN 0.567 nan 8.210 nan 0.000 0.448 111 S N 6.588 122.589 115.700 0.503 0.000 2.664 111 S HA 0.827 5.298 4.470 0.002 0.000 0.304 111 S C -0.892 174.101 174.600 0.655 0.000 1.099 111 S CA -0.816 57.691 58.200 0.512 0.000 1.003 111 S CB 2.510 65.887 63.200 0.295 0.000 1.092 111 S HN 0.448 nan 8.310 nan 0.000 0.525 112 L N 0.921 122.460 121.223 0.527 0.000 2.385 112 L HA 0.737 5.078 4.340 0.002 0.000 0.273 112 L C -0.628 176.368 176.870 0.211 0.000 0.990 112 L CA -0.528 54.499 54.840 0.311 0.000 0.821 112 L CB 1.820 44.013 42.059 0.223 0.000 1.279 112 L HN 0.971 nan 8.230 nan 0.000 0.412 113 R N 4.103 124.719 120.500 0.194 0.000 2.531 113 R HA 0.601 4.942 4.340 0.002 0.000 0.293 113 R C 0.318 176.678 176.300 0.100 0.000 1.124 113 R CA 0.310 56.504 56.100 0.157 0.000 0.945 113 R CB 1.095 31.505 30.300 0.185 0.000 1.195 113 R HN 1.063 nan 8.270 nan 0.000 0.433 114 G N 3.954 112.770 108.800 0.028 0.000 2.591 114 G HA2 -0.457 3.505 3.960 0.002 0.000 0.298 114 G HA3 -0.457 3.505 3.960 0.002 0.000 0.298 114 G C 0.150 175.007 174.900 -0.072 0.000 1.195 114 G CA 0.663 45.761 45.100 -0.004 0.000 0.989 114 G HN 0.796 nan 8.290 nan 0.000 0.551 115 N N 0.642 119.302 118.700 -0.068 0.000 2.268 115 N HA 0.316 5.057 4.740 0.002 0.000 0.204 115 N C 0.283 175.687 175.510 -0.177 0.000 1.124 115 N CA 1.106 54.084 53.050 -0.120 0.000 0.838 115 N CB 0.446 38.899 38.487 -0.057 0.000 0.994 115 N HN 0.622 nan 8.380 nan 0.000 0.489 116 T N 0.521 114.965 114.554 -0.184 0.000 2.824 116 T HA 0.405 4.756 4.350 0.002 0.000 0.282 116 T C -1.025 173.499 174.700 -0.293 0.000 0.993 116 T CA -0.475 61.473 62.100 -0.254 0.000 0.967 116 T CB 0.848 69.532 68.868 -0.306 0.000 0.960 116 T HN -0.062 nan 8.240 nan 0.000 0.441 117 F N 2.335 122.185 119.950 -0.168 0.000 2.408 117 F HA 0.466 4.995 4.527 0.003 0.000 0.344 117 F C -0.229 175.473 175.800 -0.164 0.000 1.112 117 F CA -0.981 57.016 58.000 -0.004 0.000 1.096 117 F CB 0.736 39.860 39.000 0.206 0.000 1.129 117 F HN 0.511 nan 8.300 nan 0.000 0.486 118 Y N 2.925 123.434 120.300 0.347 0.000 2.342 118 Y HA 0.256 4.807 4.550 0.002 0.000 0.338 118 Y C 0.065 176.127 175.900 0.269 0.000 0.965 118 Y CA -0.525 57.713 58.100 0.231 0.000 1.159 118 Y CB 0.658 39.219 38.460 0.169 0.000 1.157 118 Y HN 0.442 nan 8.280 nan 0.000 0.486 119 H N 5.040 124.228 119.070 0.198 0.000 2.595 119 H HA 0.427 4.984 4.556 0.002 0.000 0.313 119 H C -1.260 174.227 175.328 0.265 0.000 1.023 119 H CA -0.844 55.324 56.048 0.200 0.000 1.218 119 H CB 0.729 30.607 29.762 0.192 0.000 1.403 119 H HN 0.708 nan 8.280 nan 0.000 0.477 120 K N 3.471 123.984 120.400 0.188 0.000 2.376 120 K HA 0.372 4.693 4.320 0.002 0.000 0.257 120 K C -0.682 175.949 176.600 0.051 0.000 0.939 120 K CA -0.794 55.640 56.287 0.246 0.000 0.809 120 K CB 1.941 34.587 32.500 0.243 0.000 1.121 120 K HN 0.631 nan 8.250 nan 0.000 0.425 121 S N 1.932 117.698 115.700 0.110 0.000 2.632 121 S HA 0.580 5.051 4.470 0.002 0.000 0.289 121 S C -0.953 173.638 174.600 -0.014 0.000 1.115 121 S CA -1.130 57.043 58.200 -0.046 0.000 0.889 121 S CB 1.882 65.086 63.200 0.008 0.000 1.116 121 S HN 0.289 nan 8.310 nan 0.000 0.486 122 K N 1.025 121.379 120.400 -0.077 0.000 2.463 122 K HA 0.514 4.835 4.320 0.002 0.000 0.255 122 K C -2.035 174.557 176.600 -0.013 0.000 0.942 122 K CA -0.187 56.072 56.287 -0.046 0.000 0.814 122 K CB 1.839 34.296 32.500 -0.072 0.000 1.122 122 K HN 0.790 nan 8.250 nan 0.000 0.425 123 F N 1.148 121.008 119.950 -0.149 0.000 2.518 123 F HA 0.388 4.916 4.527 0.002 0.000 0.323 123 F C -0.738 174.996 175.800 -0.110 0.000 1.129 123 F CA -0.348 57.587 58.000 -0.107 0.000 0.920 123 F CB 1.911 40.870 39.000 -0.069 0.000 1.160 123 F HN 0.269 nan 8.300 nan 0.000 0.440 124 T N 4.500 118.883 114.554 -0.285 0.000 2.890 124 T HA 0.553 4.904 4.350 0.002 0.000 0.295 124 T C -0.220 174.397 174.700 -0.138 0.000 0.993 124 T CA -0.735 61.308 62.100 -0.096 0.000 0.979 124 T CB 1.298 70.110 68.868 -0.093 0.000 0.967 124 T HN 0.839 nan 8.240 nan 0.000 0.441 125 G N 1.693 110.584 108.800 0.151 0.000 2.416 125 G HA2 0.745 4.707 3.960 0.002 0.000 0.329 125 G HA3 0.745 4.707 3.960 0.002 0.000 0.329 125 G C -0.482 174.608 174.900 0.317 0.000 1.173 125 G CA -0.771 44.529 45.100 0.332 0.000 0.929 125 G HN 0.874 nan 8.290 nan 0.000 0.475 126 V N -0.600 119.481 119.914 0.279 0.000 3.159 126 V HA 0.640 4.761 4.120 0.002 0.000 0.308 126 V C 0.275 176.347 176.094 -0.037 0.000 1.190 126 V CA -1.237 61.144 62.300 0.136 0.000 1.037 126 V CB 1.829 33.671 31.823 0.031 0.000 1.060 126 V HN 0.746 nan 8.190 nan 0.000 0.437 127 N N -0.566 118.131 118.700 -0.006 0.000 2.693 127 N HA -0.201 4.540 4.740 0.002 0.000 0.249 127 N C -0.655 174.765 175.510 -0.149 0.000 1.119 127 N CA 1.224 54.228 53.050 -0.077 0.000 0.717 127 N CB -1.348 37.069 38.487 -0.117 0.000 1.071 127 N HN 0.750 nan 8.380 nan 0.000 0.555 128 F N 1.126 121.082 119.950 0.011 0.000 2.438 128 F HA 0.278 4.807 4.527 0.002 0.000 0.356 128 F C -1.384 174.417 175.800 0.001 0.000 1.099 128 F CA -1.756 56.234 58.000 -0.016 0.000 1.185 128 F CB 0.461 39.424 39.000 -0.062 0.000 1.115 128 F HN -0.174 nan 8.300 nan 0.000 0.526 129 P HA 0.005 nan 4.420 nan 0.000 0.265 129 P C 0.047 177.408 177.300 0.103 0.000 1.193 129 P CA 0.238 63.397 63.100 0.099 0.000 0.765 129 P CB 0.919 32.668 31.700 0.083 0.000 0.823 130 A N 3.720 126.589 122.820 0.082 0.000 2.019 130 A HA -0.167 4.155 4.320 0.002 0.000 0.219 130 A C 1.327 178.938 177.584 0.045 0.000 1.164 130 A CA 1.831 53.911 52.037 0.071 0.000 0.644 130 A CB -0.748 18.290 19.000 0.064 0.000 0.805 130 A HN 0.641 nan 8.150 nan 0.000 0.449 131 D N -0.938 119.486 120.400 0.040 0.000 2.402 131 D HA 0.225 4.866 4.640 0.002 0.000 0.216 131 D C 0.763 177.074 176.300 0.019 0.000 1.128 131 D CA 0.418 54.432 54.000 0.024 0.000 0.833 131 D CB -0.610 40.204 40.800 0.024 0.000 0.971 131 D HN 0.233 nan 8.370 nan 0.000 0.503 132 G N 1.858 110.674 108.800 0.027 0.000 2.599 132 G HA2 0.284 4.245 3.960 0.002 0.000 0.264 132 G HA3 0.284 4.245 3.960 0.002 0.000 0.264 132 G C -1.257 173.608 174.900 -0.058 0.000 1.200 132 G CA -1.060 44.047 45.100 0.011 0.000 0.896 132 G HN -0.128 nan 8.290 nan 0.000 0.536 133 P HA -0.111 nan 4.420 nan 0.000 0.218 133 P C 1.748 178.927 177.300 -0.201 0.000 1.148 133 P CA 0.686 63.679 63.100 -0.179 0.000 0.822 133 P CB 0.276 31.819 31.700 -0.261 0.000 0.784 134 I N -0.524 119.898 120.570 -0.247 0.000 2.133 134 I HA -0.139 4.032 4.170 0.002 0.000 0.238 134 I C 2.385 178.391 176.117 -0.185 0.000 1.074 134 I CA 1.484 62.614 61.300 -0.283 0.000 1.342 134 I CB -1.347 36.348 38.000 -0.507 0.000 1.053 134 I HN -0.023 nan 8.210 nan 0.000 0.404 135 M N 0.002 119.524 119.600 -0.130 0.000 2.476 135 M HA -0.090 4.391 4.480 0.002 0.000 0.262 135 M C 1.654 177.918 176.300 -0.059 0.000 1.079 135 M CA 1.111 56.374 55.300 -0.062 0.000 1.104 135 M CB -0.932 31.668 32.600 0.000 0.000 1.409 135 M HN 0.278 nan 8.290 nan 0.000 0.467 136 Q N -0.293 119.465 119.800 -0.070 0.000 2.319 136 Q HA 0.079 4.421 4.340 0.002 0.000 0.202 136 Q C 0.030 175.978 176.000 -0.086 0.000 0.896 136 Q CA -0.051 55.712 55.803 -0.066 0.000 0.942 136 Q CB -0.324 28.384 28.738 -0.050 0.000 1.083 136 Q HN 0.513 nan 8.270 nan 0.000 0.510 137 N N 1.577 120.213 118.700 -0.106 0.000 2.714 137 N HA -0.206 4.535 4.740 0.002 0.000 0.253 137 N C -0.172 175.276 175.510 -0.103 0.000 1.024 137 N CA 0.624 53.604 53.050 -0.116 0.000 0.726 137 N CB -0.856 37.554 38.487 -0.129 0.000 0.908 137 N HN 0.343 nan 8.380 nan 0.000 0.542 138 Q N -1.358 118.378 119.800 -0.106 0.000 2.247 138 Q HA 0.157 4.498 4.340 0.002 0.000 0.211 138 Q C 0.242 176.185 176.000 -0.095 0.000 0.861 138 Q CA 0.392 56.142 55.803 -0.088 0.000 0.949 138 Q CB 0.489 29.184 28.738 -0.072 0.000 1.115 138 Q HN 0.628 nan 8.270 nan 0.000 0.507 139 S N -0.260 115.363 115.700 -0.128 0.000 2.610 139 S HA 0.295 4.766 4.470 0.002 0.000 0.273 139 S C 0.929 175.456 174.600 -0.123 0.000 1.274 139 S CA -0.518 57.595 58.200 -0.144 0.000 1.023 139 S CB 1.798 64.861 63.200 -0.228 0.000 0.962 139 S HN 0.120 nan 8.310 nan 0.000 0.523 140 V N -2.346 117.503 119.914 -0.109 0.000 3.151 140 V HA 0.463 4.584 4.120 0.002 0.000 0.241 140 V C -0.114 175.936 176.094 -0.073 0.000 1.173 140 V CA 0.360 62.614 62.300 -0.077 0.000 1.154 140 V CB -0.375 31.420 31.823 -0.046 0.000 0.898 140 V HN 0.819 nan 8.190 nan 0.000 0.473 141 D N -2.177 118.164 120.400 -0.098 0.000 2.710 141 D HA 0.260 4.901 4.640 0.002 0.000 0.276 141 D C -1.975 174.279 176.300 -0.077 0.000 1.267 141 D CA -0.362 53.605 54.000 -0.055 0.000 0.772 141 D CB 1.464 42.287 40.800 0.039 0.000 1.299 141 D HN 0.272 nan 8.370 nan 0.000 0.421 142 W N 1.121 122.481 121.300 0.100 0.000 2.313 142 W HA 0.270 4.930 4.660 0.001 0.000 0.328 142 W C 1.115 177.676 176.519 0.070 0.000 1.197 142 W CA -0.391 57.007 57.345 0.089 0.000 1.235 142 W CB 0.781 30.284 29.460 0.071 0.000 1.158 142 W HN -0.032 nan 8.180 nan 0.000 0.578 143 E N 2.517 122.929 120.200 0.354 0.000 2.373 143 E HA 0.199 4.551 4.350 0.002 0.000 0.263 143 E C -2.010 174.702 176.600 0.187 0.000 1.073 143 E CA -1.697 54.836 56.400 0.221 0.000 0.894 143 E CB -0.043 29.781 29.700 0.207 0.000 1.008 143 E HN 0.006 nan 8.360 nan 0.000 0.420 144 P HA 0.005 nan 4.420 nan 0.000 0.269 144 P C -0.593 176.766 177.300 0.098 0.000 1.215 144 P CA 0.246 63.413 63.100 0.112 0.000 0.780 144 P CB 0.644 32.396 31.700 0.087 0.000 0.898 145 S N -0.307 115.452 115.700 0.098 0.000 2.656 145 S HA 0.697 5.168 4.470 0.002 0.000 0.273 145 S C -1.180 173.507 174.600 0.145 0.000 1.168 145 S CA -0.672 57.575 58.200 0.078 0.000 0.817 145 S CB 1.305 64.487 63.200 -0.029 0.000 1.146 145 S HN 0.224 nan 8.310 nan 0.000 0.475 146 T N 1.348 115.967 114.554 0.110 0.000 2.847 146 T HA 0.487 4.838 4.350 0.002 0.000 0.291 146 T C -1.046 173.739 174.700 0.142 0.000 0.998 146 T CA -0.433 61.751 62.100 0.140 0.000 0.967 146 T CB 1.249 70.153 68.868 0.061 0.000 0.954 146 T HN 0.691 nan 8.240 nan 0.000 0.441 147 E N 2.522 122.851 120.200 0.214 0.000 2.216 147 E HA 0.386 4.737 4.350 0.002 0.000 0.279 147 E C -0.430 176.276 176.600 0.177 0.000 0.997 147 E CA -0.908 55.597 56.400 0.176 0.000 0.817 147 E CB 0.747 30.606 29.700 0.264 0.000 1.096 147 E HN 0.239 nan 8.360 nan 0.000 0.393 148 K N 5.098 125.577 120.400 0.132 0.000 2.258 148 K HA 0.232 4.554 4.320 0.002 0.000 0.284 148 K C -1.012 175.515 176.600 -0.121 0.000 1.051 148 K CA -0.372 55.924 56.287 0.015 0.000 0.923 148 K CB 0.511 33.045 32.500 0.056 0.000 1.046 148 K HN 0.385 nan 8.250 nan 0.000 0.474 149 I N 4.875 125.244 120.570 -0.335 0.000 2.378 149 I HA 0.289 4.460 4.170 0.002 0.000 0.291 149 I C -0.027 175.893 176.117 -0.328 0.000 0.992 149 I CA -0.414 60.678 61.300 -0.346 0.000 1.154 149 I CB 1.060 38.656 38.000 -0.673 0.000 1.315 149 I HN 0.853 nan 8.210 nan 0.000 0.448 150 T N 2.481 116.931 114.554 -0.173 0.000 2.907 150 T HA 0.895 5.247 4.350 0.002 0.000 0.292 150 T C -0.462 174.180 174.700 -0.098 0.000 1.043 150 T CA -0.835 61.190 62.100 -0.125 0.000 1.003 150 T CB 2.483 71.300 68.868 -0.086 0.000 1.084 150 T HN 0.663 nan 8.240 nan 0.000 0.483 151 A N 1.504 124.278 122.820 -0.077 0.000 2.340 151 A HA 0.926 5.247 4.320 0.002 0.000 0.331 151 A C 0.025 177.579 177.584 -0.050 0.000 1.140 151 A CA -0.637 51.352 52.037 -0.079 0.000 0.801 151 A CB 1.095 20.059 19.000 -0.060 0.000 1.234 151 A HN 1.959 nan 8.150 nan 0.000 0.469 152 S N 1.198 116.870 115.700 -0.046 0.000 2.570 152 S HA 0.473 4.944 4.470 0.002 0.000 0.286 152 S C -0.961 173.633 174.600 -0.011 0.000 1.143 152 S CA -0.355 57.831 58.200 -0.023 0.000 0.921 152 S CB 1.024 64.210 63.200 -0.022 0.000 1.108 152 S HN 0.879 nan 8.310 nan 0.000 0.456 153 D N 1.917 122.318 120.400 0.002 0.000 2.751 153 D HA -0.177 4.464 4.640 0.002 0.000 0.233 153 D C 1.207 177.526 176.300 0.031 0.000 1.149 153 D CA 2.243 56.251 54.000 0.013 0.000 0.682 153 D CB -1.587 39.219 40.800 0.009 0.000 1.068 153 D HN 2.051 nan 8.370 nan 0.000 0.429 154 G N -1.941 106.885 108.800 0.044 0.000 2.179 154 G HA2 -0.241 3.720 3.960 0.002 0.000 0.260 154 G HA3 -0.241 3.720 3.960 0.002 0.000 0.260 154 G C 0.444 175.437 174.900 0.155 0.000 0.977 154 G CA 1.121 46.282 45.100 0.102 0.000 0.641 154 G HN 1.262 nan 8.290 nan 0.000 0.533 155 V N -2.324 117.609 119.914 0.032 0.000 3.113 155 V HA 0.915 5.036 4.120 0.002 0.000 0.316 155 V C 0.316 176.274 176.094 -0.226 0.000 1.125 155 V CA -1.593 60.679 62.300 -0.048 0.000 1.026 155 V CB 2.214 34.055 31.823 0.030 0.000 1.080 155 V HN 0.328 nan 8.190 nan 0.000 0.444 156 L N 1.294 122.332 121.223 -0.308 0.000 2.330 156 L HA 0.694 5.035 4.340 0.002 0.000 0.271 156 L C -0.214 176.694 176.870 0.063 0.000 1.013 156 L CA -0.752 53.969 54.840 -0.198 0.000 0.816 156 L CB 2.163 44.007 42.059 -0.358 0.000 1.287 156 L HN 0.705 nan 8.230 nan 0.000 0.435 157 K N 0.667 121.103 120.400 0.060 0.000 2.378 157 K HA 0.626 4.947 4.320 0.002 0.000 0.252 157 K C -0.528 176.146 176.600 0.124 0.000 0.931 157 K CA -0.580 55.746 56.287 0.065 0.000 0.794 157 K CB 2.402 34.899 32.500 -0.006 0.000 1.181 157 K HN 0.756 nan 8.250 nan 0.000 0.425 158 G N 1.190 110.088 108.800 0.165 0.000 2.461 158 G HA2 0.330 4.292 3.960 0.002 0.000 0.323 158 G HA3 0.330 4.292 3.960 0.002 0.000 0.323 158 G C -1.446 173.498 174.900 0.073 0.000 1.229 158 G CA -0.165 45.052 45.100 0.195 0.000 0.941 158 G HN 0.501 nan 8.290 nan 0.000 0.477 159 D N 0.729 121.159 120.400 0.050 0.000 2.620 159 D HA 0.479 5.120 4.640 0.002 0.000 0.252 159 D C -1.321 174.983 176.300 0.006 0.000 1.207 159 D CA -0.341 53.670 54.000 0.018 0.000 0.884 159 D CB 1.975 42.779 40.800 0.006 0.000 1.262 159 D HN 0.307 nan 8.370 nan 0.000 0.552 160 V N 3.264 123.152 119.914 -0.043 0.000 2.777 160 V HA 0.458 4.580 4.120 0.002 0.000 0.306 160 V C -0.802 175.137 176.094 -0.258 0.000 1.112 160 V CA -0.387 61.834 62.300 -0.131 0.000 0.917 160 V CB 2.231 33.938 31.823 -0.192 0.000 1.018 160 V HN 0.580 nan 8.190 nan 0.000 0.426 161 T N 8.444 122.862 114.554 -0.227 0.000 2.729 161 T HA 0.497 4.848 4.350 0.002 0.000 0.296 161 T C -0.085 174.354 174.700 -0.435 0.000 0.928 161 T CA -0.199 61.712 62.100 -0.314 0.000 1.045 161 T CB 0.405 69.159 68.868 -0.190 0.000 0.902 161 T HN 0.532 nan 8.240 nan 0.000 0.500 162 M N 3.157 122.377 119.600 -0.633 0.000 2.537 162 M HA 0.473 4.954 4.480 0.002 0.000 0.324 162 M C -1.131 174.928 176.300 -0.402 0.000 1.187 162 M CA -0.763 54.204 55.300 -0.555 0.000 0.993 162 M CB 1.601 33.560 32.600 -1.068 0.000 1.666 162 M HN 0.553 nan 8.290 nan 0.000 0.461 163 Y N 1.283 121.701 120.300 0.197 0.000 2.346 163 Y HA 0.479 5.030 4.550 0.000 0.000 0.332 163 Y C -0.455 175.629 175.900 0.307 0.000 0.985 163 Y CA -0.507 57.734 58.100 0.235 0.000 1.112 163 Y CB 1.616 40.145 38.460 0.114 0.000 1.170 163 Y HN 0.494 nan 8.280 nan 0.000 0.447 164 L N 4.147 125.567 121.223 0.328 0.000 2.305 164 L HA 0.357 4.699 4.340 0.002 0.000 0.281 164 L C 0.053 176.972 176.870 0.081 0.000 1.085 164 L CA -0.586 54.248 54.840 -0.010 0.000 0.813 164 L CB 1.145 43.102 42.059 -0.171 0.000 1.157 164 L HN 0.533 nan 8.230 nan 0.000 0.436 165 K N 4.265 124.675 120.400 0.015 0.000 2.297 165 K HA 0.474 4.795 4.320 0.002 0.000 0.286 165 K C -0.981 175.612 176.600 -0.010 0.000 1.053 165 K CA -0.410 55.894 56.287 0.028 0.000 0.940 165 K CB 0.670 33.184 32.500 0.023 0.000 1.019 165 K HN 0.475 nan 8.250 nan 0.000 0.475 166 L N 4.129 125.360 121.223 0.012 0.000 2.334 166 L HA 0.250 4.592 4.340 0.002 0.000 0.275 166 L C 1.278 178.141 176.870 -0.012 0.000 1.036 166 L CA -0.653 54.182 54.840 -0.007 0.000 0.807 166 L CB 1.597 43.667 42.059 0.019 0.000 1.231 166 L HN 0.818 nan 8.230 nan 0.000 0.438 167 E N 2.263 122.448 120.200 -0.025 0.000 2.114 167 E HA -0.219 4.132 4.350 0.002 0.000 0.199 167 E C 1.852 178.444 176.600 -0.013 0.000 1.008 167 E CA 1.595 57.981 56.400 -0.023 0.000 0.810 167 E CB -0.066 29.615 29.700 -0.031 0.000 0.739 167 E HN 0.991 nan 8.360 nan 0.000 0.456 168 G N -0.695 108.101 108.800 -0.007 0.000 2.498 168 G HA2 -0.068 3.893 3.960 0.002 0.000 0.219 168 G HA3 -0.068 3.893 3.960 0.002 0.000 0.219 168 G C 1.109 176.011 174.900 0.003 0.000 1.119 168 G CA 0.785 45.885 45.100 -0.000 0.000 0.766 168 G HN 0.494 nan 8.290 nan 0.000 0.552 169 G N -1.807 106.996 108.800 0.005 0.000 2.231 169 G HA2 0.017 3.978 3.960 0.002 0.000 0.206 169 G HA3 0.017 3.978 3.960 0.002 0.000 0.206 169 G C 0.787 175.695 174.900 0.014 0.000 0.996 169 G CA 0.252 45.356 45.100 0.006 0.000 0.645 169 G HN 1.033 nan 8.290 nan 0.000 0.498 170 G N -0.464 108.352 108.800 0.026 0.000 2.535 170 G HA2 0.538 4.500 3.960 0.002 0.000 0.282 170 G HA3 0.538 4.500 3.960 0.002 0.000 0.282 170 G C -0.276 174.664 174.900 0.067 0.000 1.350 170 G CA -0.217 44.908 45.100 0.042 0.000 1.039 170 G HN 0.327 nan 8.290 nan 0.000 0.509 171 N N -1.466 117.295 118.700 0.101 0.000 2.312 171 N HA 0.401 5.142 4.740 0.002 0.000 0.296 171 N C -1.722 173.954 175.510 0.276 0.000 1.193 171 N CA -0.504 52.651 53.050 0.174 0.000 0.773 171 N CB 2.202 40.768 38.487 0.131 0.000 1.435 171 N HN 0.583 nan 8.380 nan 0.000 0.484 172 H N -0.112 119.096 119.070 0.230 0.000 2.924 172 H HA 0.215 4.773 4.556 0.004 0.000 0.333 172 H C -0.661 174.818 175.328 0.251 0.000 0.979 172 H CA -0.767 55.416 56.048 0.226 0.000 1.326 172 H CB 0.900 30.774 29.762 0.188 0.000 1.600 172 H HN 0.409 nan 8.280 nan 0.000 0.520 173 K N 3.180 123.571 120.400 -0.015 0.000 2.185 173 K HA 0.523 4.844 4.320 0.002 0.000 0.271 173 K C -0.978 175.526 176.600 -0.160 0.000 1.013 173 K CA -0.691 55.465 56.287 -0.219 0.000 0.943 173 K CB 1.250 33.572 32.500 -0.297 0.000 0.998 173 K HN 0.419 nan 8.250 nan 0.000 0.468 174 C N 2.613 121.748 119.300 -0.275 0.000 2.752 174 C HA 0.267 4.728 4.460 0.002 0.000 0.360 174 C C -1.555 173.233 174.990 -0.336 0.000 1.081 174 C CA -0.487 58.321 59.018 -0.349 0.000 1.272 174 C CB 1.405 28.868 27.740 -0.461 0.000 1.754 174 C HN 0.969 nan 8.230 nan 0.000 0.483 175 Q N 3.424 123.091 119.800 -0.222 0.000 2.274 175 Q HA 0.643 4.984 4.340 0.002 0.000 0.256 175 Q C -1.036 175.004 176.000 0.068 0.000 0.927 175 Q CA 0.134 55.858 55.803 -0.133 0.000 0.939 175 Q CB 0.765 29.438 28.738 -0.109 0.000 1.201 175 Q HN 0.622 nan 8.270 nan 0.000 0.426 176 F N 2.325 122.104 119.950 -0.285 0.000 2.436 176 F HA 0.486 5.014 4.527 0.003 0.000 0.340 176 F C -0.017 175.675 175.800 -0.181 0.000 1.113 176 F CA -1.006 56.833 58.000 -0.268 0.000 1.022 176 F CB 1.297 40.100 39.000 -0.328 0.000 1.128 176 F HN 0.120 nan 8.300 nan 0.000 0.466 177 K N 2.865 123.258 120.400 -0.011 0.000 2.535 177 K HA 0.522 4.843 4.320 0.002 0.000 0.253 177 K C -0.763 175.782 176.600 -0.092 0.000 0.953 177 K CA -0.423 55.839 56.287 -0.042 0.000 0.863 177 K CB 1.907 34.376 32.500 -0.051 0.000 1.111 177 K HN 0.550 nan 8.250 nan 0.000 0.431 178 T N 0.974 115.455 114.554 -0.121 0.000 2.893 178 T HA 0.509 4.861 4.350 0.002 0.000 0.291 178 T C -0.456 174.039 174.700 -0.340 0.000 1.028 178 T CA -0.558 61.378 62.100 -0.272 0.000 0.995 178 T CB 1.751 70.330 68.868 -0.481 0.000 1.051 178 T HN 0.288 nan 8.240 nan 0.000 0.470 179 T N 2.580 116.925 114.554 -0.348 0.000 2.812 179 T HA 0.529 4.880 4.350 0.002 0.000 0.282 179 T C -1.321 173.223 174.700 -0.260 0.000 0.990 179 T CA -0.511 61.455 62.100 -0.223 0.000 0.960 179 T CB 0.400 69.221 68.868 -0.078 0.000 0.948 179 T HN 0.423 nan 8.240 nan 0.000 0.438 180 Y N 2.149 122.531 120.300 0.137 0.000 2.331 180 Y HA 0.523 5.074 4.550 0.001 0.000 0.338 180 Y C 0.573 176.605 175.900 0.220 0.000 0.992 180 Y CA -0.984 57.270 58.100 0.257 0.000 1.121 180 Y CB 1.276 39.943 38.460 0.345 0.000 1.184 180 Y HN 0.334 nan 8.280 nan 0.000 0.469 181 K N 2.520 123.170 120.400 0.417 0.000 2.502 181 K HA 0.739 5.060 4.320 0.002 0.000 0.254 181 K C -0.699 176.087 176.600 0.310 0.000 0.947 181 K CA -0.829 55.660 56.287 0.338 0.000 0.834 181 K CB 2.029 34.642 32.500 0.189 0.000 1.112 181 K HN 0.728 nan 8.250 nan 0.000 0.427 182 A N 1.795 124.783 122.820 0.280 0.000 2.407 182 A HA 0.409 4.731 4.320 0.002 0.000 0.248 182 A C 1.233 178.802 177.584 -0.025 0.000 1.082 182 A CA 0.188 52.206 52.037 -0.031 0.000 0.785 182 A CB 0.499 19.285 19.000 -0.357 0.000 1.020 182 A HN 0.921 nan 8.150 nan 0.000 0.489 183 A N 1.535 124.300 122.820 -0.091 0.000 2.015 183 A HA 0.077 4.398 4.320 0.002 0.000 0.219 183 A C 1.195 178.745 177.584 -0.057 0.000 1.163 183 A CA 1.782 53.782 52.037 -0.061 0.000 0.646 183 A CB -0.271 18.674 19.000 -0.091 0.000 0.806 183 A HN 0.841 nan 8.150 nan 0.000 0.448 184 K N -0.064 120.284 120.400 -0.087 0.000 2.444 184 K HA 0.381 4.703 4.320 0.002 0.000 0.252 184 K C -0.919 175.635 176.600 -0.078 0.000 0.993 184 K CA -0.948 55.298 56.287 -0.068 0.000 0.847 184 K CB 0.855 33.313 32.500 -0.070 0.000 1.340 184 K HN 0.023 nan 8.250 nan 0.000 0.446 185 K N 1.965 122.336 120.400 -0.048 0.000 2.472 185 K HA 0.041 4.362 4.320 0.002 0.000 0.280 185 K C -0.052 176.503 176.600 -0.075 0.000 1.028 185 K CA -0.351 55.912 56.287 -0.039 0.000 1.045 185 K CB 0.273 32.762 32.500 -0.018 0.000 0.902 185 K HN 0.446 nan 8.250 nan 0.000 0.478 186 I N 5.782 126.295 120.570 -0.094 0.000 2.519 186 I HA -0.083 4.088 4.170 0.002 0.000 0.287 186 I C 1.405 177.482 176.117 -0.067 0.000 1.047 186 I CA -0.042 61.174 61.300 -0.140 0.000 1.381 186 I CB 1.039 38.895 38.000 -0.239 0.000 1.417 186 I HN 0.786 nan 8.210 nan 0.000 0.540 187 L N 6.800 127.982 121.223 -0.069 0.000 2.005 187 L HA -0.061 4.280 4.340 0.002 0.000 0.207 187 L C 0.719 177.574 176.870 -0.026 0.000 1.072 187 L CA 1.912 56.728 54.840 -0.039 0.000 0.744 187 L CB -0.180 41.857 42.059 -0.036 0.000 0.895 187 L HN 0.509 nan 8.230 nan 0.000 0.433 188 K N 0.529 120.910 120.400 -0.032 0.000 2.559 188 K HA 0.339 4.660 4.320 0.002 0.000 0.249 188 K C -0.922 175.678 176.600 -0.001 0.000 0.958 188 K CA -0.556 55.722 56.287 -0.016 0.000 0.901 188 K CB 1.441 33.928 32.500 -0.021 0.000 1.124 188 K HN -0.016 nan 8.250 nan 0.000 0.437 189 M N 4.383 123.998 119.600 0.025 0.000 2.217 189 M HA 0.236 4.717 4.480 0.002 0.000 0.354 189 M C -1.864 174.452 176.300 0.028 0.000 1.225 189 M CA -2.145 53.190 55.300 0.058 0.000 1.137 189 M CB -0.082 32.553 32.600 0.058 0.000 1.576 189 M HN 0.435 nan 8.290 nan 0.000 0.461 190 P HA 0.379 nan 4.420 nan 0.000 0.278 190 P C -0.133 177.195 177.300 0.048 0.000 1.258 190 P CA -0.333 62.776 63.100 0.016 0.000 0.811 190 P CB 0.893 32.596 31.700 0.006 0.000 1.063 191 G N 0.099 108.931 108.800 0.053 0.000 2.537 191 G HA2 0.304 4.266 3.960 0.002 0.000 0.297 191 G HA3 0.304 4.266 3.960 0.002 0.000 0.297 191 G C -0.399 174.571 174.900 0.117 0.000 1.310 191 G CA -0.547 44.585 45.100 0.053 0.000 1.027 191 G HN 0.501 nan 8.290 nan 0.000 0.505 192 S N 0.499 116.216 115.700 0.029 0.000 2.549 192 S HA 0.386 4.857 4.470 0.002 0.000 0.286 192 S C 0.077 174.650 174.600 -0.046 0.000 1.314 192 S CA -0.104 58.061 58.200 -0.058 0.000 1.062 192 S CB 0.140 63.263 63.200 -0.127 0.000 0.865 192 S HN 0.828 nan 8.310 nan 0.000 0.498 193 H N 0.251 119.122 119.070 -0.331 0.000 3.054 193 H HA 0.501 5.058 4.556 0.002 0.000 0.271 193 H C -1.951 172.968 175.328 -0.682 0.000 1.551 193 H CA -0.803 54.987 56.048 -0.429 0.000 1.196 193 H CB 0.273 29.932 29.762 -0.172 0.000 1.867 193 H HN 0.534 nan 8.280 nan 0.000 0.637 194 Y N -0.634 119.541 120.300 -0.208 0.000 2.576 194 Y HA 0.655 5.206 4.550 0.002 0.000 0.346 194 Y C -0.160 175.482 175.900 -0.429 0.000 1.018 194 Y CA -1.012 56.856 58.100 -0.387 0.000 1.050 194 Y CB 2.396 40.535 38.460 -0.535 0.000 1.280 194 Y HN 0.433 nan 8.280 nan 0.000 0.474 195 I N 1.492 121.986 120.570 -0.128 0.000 2.500 195 I HA 0.295 4.466 4.170 0.002 0.000 0.286 195 I C -0.917 175.064 176.117 -0.228 0.000 1.063 195 I CA -0.440 60.724 61.300 -0.226 0.000 1.062 195 I CB 1.828 39.666 38.000 -0.269 0.000 1.223 195 I HN 0.486 nan 8.210 nan 0.000 0.435 196 S N 5.152 120.795 115.700 -0.095 0.000 2.508 196 S HA 0.529 5.000 4.470 0.002 0.000 0.284 196 S C -0.603 173.899 174.600 -0.164 0.000 1.192 196 S CA -0.504 57.708 58.200 0.020 0.000 1.070 196 S CB 0.585 63.879 63.200 0.156 0.000 1.004 196 S HN 0.462 nan 8.310 nan 0.000 0.493 197 H N 1.562 120.655 119.070 0.038 0.000 2.797 197 H HA 0.544 5.101 4.556 0.002 0.000 0.372 197 H C -0.327 175.023 175.328 0.037 0.000 1.168 197 H CA -0.966 55.098 56.048 0.027 0.000 1.163 197 H CB 1.796 31.556 29.762 -0.004 0.000 1.778 197 H HN 0.451 nan 8.280 nan 0.000 0.551 198 R N 2.272 122.881 120.500 0.182 0.000 2.625 198 R HA 0.224 4.566 4.340 0.002 0.000 0.286 198 R C -1.866 174.511 176.300 0.129 0.000 1.406 198 R CA -0.730 55.451 56.100 0.135 0.000 1.052 198 R CB 0.598 30.960 30.300 0.102 0.000 1.203 198 R HN 0.397 nan 8.270 nan 0.000 0.502 199 L N 4.849 126.160 121.223 0.146 0.000 2.282 199 L HA 0.610 4.952 4.340 0.002 0.000 0.288 199 L C -1.436 175.536 176.870 0.170 0.000 1.033 199 L CA -0.382 54.548 54.840 0.149 0.000 0.807 199 L CB 1.859 44.023 42.059 0.174 0.000 1.209 199 L HN 0.321 nan 8.230 nan 0.000 0.423 200 V N 5.332 125.320 119.914 0.123 0.000 2.841 200 V HA 0.679 4.801 4.120 0.002 0.000 0.310 200 V C -0.513 175.627 176.094 0.077 0.000 1.090 200 V CA -0.789 61.573 62.300 0.104 0.000 0.930 200 V CB 2.063 33.929 31.823 0.072 0.000 1.014 200 V HN 0.901 nan 8.190 nan 0.000 0.425 201 R N 2.238 122.776 120.500 0.064 0.000 2.803 201 R HA 0.795 5.136 4.340 0.002 0.000 0.276 201 R C -1.063 175.218 176.300 -0.032 0.000 0.978 201 R CA -1.021 55.089 56.100 0.017 0.000 0.939 201 R CB 2.493 32.826 30.300 0.055 0.000 1.179 201 R HN 0.591 nan 8.270 nan 0.000 0.472 202 K N 2.001 122.352 120.400 -0.082 0.000 2.604 202 K HA 0.265 4.586 4.320 0.002 0.000 0.247 202 K C -1.489 175.020 176.600 -0.152 0.000 0.956 202 K CA -0.412 55.821 56.287 -0.090 0.000 0.896 202 K CB 2.120 34.577 32.500 -0.072 0.000 1.131 202 K HN 0.741 nan 8.250 nan 0.000 0.440 203 T N 2.731 117.192 114.554 -0.156 0.000 2.823 203 T HA 0.300 4.652 4.350 0.002 0.000 0.279 203 T C -0.886 173.714 174.700 -0.166 0.000 0.998 203 T CA -0.633 61.339 62.100 -0.213 0.000 0.994 203 T CB 1.392 70.123 68.868 -0.228 0.000 0.960 203 T HN 0.395 nan 8.240 nan 0.000 0.448 204 E N 2.123 122.215 120.200 -0.179 0.000 2.675 204 E HA 0.452 4.804 4.350 0.002 0.000 0.236 204 E C 0.803 177.313 176.600 -0.149 0.000 1.059 204 E CA 0.024 56.341 56.400 -0.138 0.000 0.775 204 E CB 1.006 30.638 29.700 -0.114 0.000 1.356 204 E HN 0.985 nan 8.360 nan 0.000 0.403 205 G N 4.355 113.065 108.800 -0.151 0.000 2.561 205 G HA2 -0.407 3.555 3.960 0.002 0.000 0.289 205 G HA3 -0.407 3.555 3.960 0.002 0.000 0.289 205 G C 0.815 175.599 174.900 -0.194 0.000 1.169 205 G CA 0.450 45.456 45.100 -0.156 0.000 0.980 205 G HN 0.483 nan 8.290 nan 0.000 0.550 206 N N 1.086 119.683 118.700 -0.172 0.000 2.461 206 N HA 0.257 4.999 4.740 0.002 0.000 0.188 206 N C 0.572 175.969 175.510 -0.187 0.000 1.134 206 N CA 0.575 53.519 53.050 -0.178 0.000 0.878 206 N CB 0.052 38.462 38.487 -0.128 0.000 0.972 206 N HN 0.550 nan 8.380 nan 0.000 0.456 207 I N -0.015 120.430 120.570 -0.208 0.000 2.378 207 I HA 0.267 4.438 4.170 0.002 0.000 0.291 207 I C -0.307 175.605 176.117 -0.341 0.000 0.992 207 I CA -0.373 60.791 61.300 -0.227 0.000 1.154 207 I CB 1.953 39.866 38.000 -0.145 0.000 1.315 207 I HN -0.232 nan 8.210 nan 0.000 0.448 208 T N 4.791 119.061 114.554 -0.473 0.000 2.893 208 T HA 0.356 4.708 4.350 0.002 0.000 0.293 208 T C -0.744 173.734 174.700 -0.370 0.000 1.027 208 T CA -0.704 61.049 62.100 -0.578 0.000 0.988 208 T CB 1.859 69.948 68.868 -1.298 0.000 1.043 208 T HN 0.465 nan 8.240 nan 0.000 0.461 209 E N 2.250 122.300 120.200 -0.251 0.000 2.151 209 E HA 0.562 4.913 4.350 0.002 0.000 0.275 209 E C -0.821 175.707 176.600 -0.121 0.000 0.936 209 E CA -0.527 55.783 56.400 -0.150 0.000 0.777 209 E CB 1.499 31.139 29.700 -0.101 0.000 1.108 209 E HN 0.364 nan 8.360 nan 0.000 0.401 210 L N 2.600 123.769 121.223 -0.091 0.000 2.333 210 L HA 0.682 5.024 4.340 0.002 0.000 0.269 210 L C -0.814 176.018 176.870 -0.063 0.000 1.010 210 L CA -1.168 53.644 54.840 -0.047 0.000 0.818 210 L CB 1.954 44.003 42.059 -0.017 0.000 1.306 210 L HN 0.276 nan 8.230 nan 0.000 0.430 211 V N 1.388 121.277 119.914 -0.042 0.000 2.733 211 V HA 0.447 4.569 4.120 0.002 0.000 0.306 211 V C -0.868 175.193 176.094 -0.055 0.000 1.084 211 V CA -0.599 61.649 62.300 -0.087 0.000 0.905 211 V CB 2.263 34.071 31.823 -0.025 0.000 1.010 211 V HN 0.765 nan 8.190 nan 0.000 0.424 212 E N 2.448 122.573 120.200 -0.125 0.000 2.292 212 E HA 0.476 4.827 4.350 0.002 0.000 0.272 212 E C -1.927 174.656 176.600 -0.028 0.000 0.881 212 E CA -0.625 55.757 56.400 -0.030 0.000 0.754 212 E CB 2.188 31.887 29.700 -0.002 0.000 1.201 212 E HN 0.713 nan 8.360 nan 0.000 0.425 213 D N 2.094 122.535 120.400 0.068 0.000 2.629 213 D HA 0.532 5.173 4.640 0.002 0.000 0.250 213 D C -1.296 175.051 176.300 0.080 0.000 1.126 213 D CA -0.298 53.767 54.000 0.108 0.000 0.852 213 D CB 1.872 42.760 40.800 0.145 0.000 1.335 213 D HN 0.459 nan 8.370 nan 0.000 0.518 214 A N 1.756 124.609 122.820 0.054 0.000 2.449 214 A HA 0.722 5.043 4.320 0.002 0.000 0.302 214 A C -1.078 176.479 177.584 -0.046 0.000 1.048 214 A CA -0.590 51.418 52.037 -0.047 0.000 0.708 214 A CB 1.664 20.614 19.000 -0.082 0.000 1.274 214 A HN 0.295 nan 8.150 nan 0.000 0.410 215 V N 1.079 120.939 119.914 -0.091 0.000 2.686 215 V HA 0.716 4.837 4.120 0.002 0.000 0.306 215 V C 0.344 176.395 176.094 -0.072 0.000 1.065 215 V CA -0.359 61.910 62.300 -0.052 0.000 0.894 215 V CB 1.723 33.554 31.823 0.014 0.000 1.004 215 V HN 1.422 nan 8.190 nan 0.000 0.424 216 A N 3.607 126.285 122.820 -0.237 0.000 2.304 216 A HA 0.946 5.267 4.320 0.002 0.000 0.301 216 A C -0.459 177.084 177.584 -0.068 0.000 1.132 216 A CA -0.052 51.784 52.037 -0.335 0.000 0.819 216 A CB 0.458 18.816 19.000 -1.069 0.000 1.094 216 A HN 1.459 nan 8.150 nan 0.000 0.492 217 H N -1.736 117.329 119.070 -0.009 0.000 2.967 217 H HA 0.740 5.297 4.556 0.001 0.000 0.318 217 H C -0.203 175.224 175.328 0.164 0.000 1.375 217 H CA -0.315 55.762 56.048 0.048 0.000 1.132 217 H CB 0.327 30.112 29.762 0.039 0.000 1.848 217 H HN 1.052 nan 8.280 nan 0.000 0.524 218 S N 0.000 115.860 115.700 0.267 0.000 2.498 218 S HA 0.000 4.471 4.470 0.002 0.000 0.327 218 S CA 0.000 58.344 58.200 0.240 0.000 1.107 218 S CB 0.000 63.453 63.200 0.423 0.000 0.593 218 S HN 0.000 nan 8.310 nan 0.000 0.517