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 2cb2_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKPYVAINMA ELKNEPKTFE MFASVGPKVX MVTARHPGFV GFQNHIQIGI DATA SEQUENCE LPFGNRYGGA KMDMTKESST VRVLQYTFWK DWKDHEEMHR QNWSYLFRLC DATA SEQUENCE YSCASQMIWG PWEPIYEIIY ANMPINTEMT DFTAVVGKKF AEGKPLDIPV DATA SEQUENCE ISQPYGKRVV AFAEHSVIPG KEKQFEDAIV RTLEMLKKAP GFLGAMVLKE DATA SEQUENCE IGVSGIGSMQ FGAKGFHQVL ENPGSLEPDP NNVMYSVPEA KNTPQQYIVH DATA SEQUENCE VEWANTDALM FGMGRVLLYP ELRQVHDEVL DTLVYGPYIR ILNPMMEGTF DATA SEQUENCE WREYLNE 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 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.230 177.300 -0.117 0.000 1.155 2 P CA 0.000 62.948 63.100 -0.253 0.000 0.800 2 P CB 0.000 31.586 31.700 -0.191 0.000 0.726 3 K N 1.576 121.985 120.400 0.016 0.000 2.383 3 K HA 0.384 4.704 4.320 -0.000 0.000 0.286 3 K C -1.987 174.744 176.600 0.219 0.000 1.051 3 K CA -1.067 55.281 56.287 0.102 0.000 0.974 3 K CB 0.176 32.690 32.500 0.024 0.000 0.968 3 K HN 0.306 nan 8.250 nan 0.000 0.475 4 P HA 0.094 nan 4.420 nan 0.000 0.278 4 P C -0.920 176.527 177.300 0.245 0.000 1.266 4 P CA -0.356 62.989 63.100 0.409 0.000 0.807 4 P CB 0.521 32.491 31.700 0.450 0.000 1.094 5 Y N -1.062 119.462 120.300 0.373 0.000 2.326 5 Y HA 0.382 4.932 4.550 -0.000 0.000 0.324 5 Y C 0.608 176.691 175.900 0.306 0.000 1.291 5 Y CA -0.367 57.932 58.100 0.333 0.000 1.348 5 Y CB 1.078 39.767 38.460 0.380 0.000 1.294 5 Y HN -0.027 nan 8.280 nan 0.000 0.525 6 V N 1.565 121.676 119.914 0.328 0.000 2.531 6 V HA 0.700 4.820 4.120 -0.000 0.000 0.301 6 V C -0.462 175.687 176.094 0.091 0.000 1.034 6 V CA -1.139 61.188 62.300 0.045 0.000 0.865 6 V CB 1.240 32.929 31.823 -0.224 0.000 0.995 6 V HN 0.844 nan 8.190 nan 0.000 0.424 7 A N 5.926 128.787 122.820 0.068 0.000 2.292 7 A HA 0.891 5.211 4.320 -0.000 0.000 0.319 7 A C -0.563 177.008 177.584 -0.021 0.000 1.206 7 A CA -0.453 51.560 52.037 -0.039 0.000 0.835 7 A CB 0.465 19.371 19.000 -0.156 0.000 1.164 7 A HN 0.813 nan 8.150 nan 0.000 0.505 8 I N 3.343 123.914 120.570 0.003 0.000 2.437 8 I HA 0.194 4.364 4.170 -0.000 0.000 0.279 8 I C -0.058 176.118 176.117 0.098 0.000 1.028 8 I CA -0.458 60.859 61.300 0.028 0.000 1.142 8 I CB 1.247 39.217 38.000 -0.050 0.000 1.266 8 I HN 0.665 nan 8.210 nan 0.000 0.461 9 N N 8.276 127.058 118.700 0.138 0.000 2.430 9 N HA 0.405 5.145 4.740 -0.000 0.000 0.265 9 N C -1.099 174.503 175.510 0.153 0.000 1.100 9 N CA -0.037 53.089 53.050 0.127 0.000 0.961 9 N CB 0.904 39.481 38.487 0.150 0.000 1.075 9 N HN 0.530 nan 8.380 nan 0.000 0.478 10 M N 2.509 122.210 119.600 0.168 0.000 2.383 10 M HA 0.622 5.102 4.480 -0.000 0.000 0.325 10 M C -0.557 175.836 176.300 0.156 0.000 1.092 10 M CA -0.710 54.746 55.300 0.259 0.000 0.961 10 M CB 2.178 35.066 32.600 0.480 0.000 1.672 10 M HN 0.503 nan 8.290 nan 0.000 0.438 11 A N 2.065 125.037 122.820 0.253 0.000 2.612 11 A HA 0.716 5.036 4.320 -0.000 0.000 0.293 11 A C -1.821 175.984 177.584 0.367 0.000 1.075 11 A CA -0.682 51.469 52.037 0.190 0.000 0.680 11 A CB 1.900 20.937 19.000 0.061 0.000 1.279 11 A HN 0.808 nan 8.150 nan 0.000 0.411 12 E N 0.473 120.923 120.200 0.416 0.000 2.210 12 E HA 0.682 5.032 4.350 -0.000 0.000 0.266 12 E C -1.731 174.989 176.600 0.200 0.000 0.883 12 E CA -0.439 56.150 56.400 0.314 0.000 0.761 12 E CB 1.240 31.148 29.700 0.346 0.000 1.156 12 E HN 0.544 nan 8.360 nan 0.000 0.412 13 L N 2.519 123.826 121.223 0.141 0.000 2.327 13 L HA 0.474 4.814 4.340 -0.000 0.000 0.258 13 L C -0.295 176.596 176.870 0.035 0.000 1.024 13 L CA -0.961 53.920 54.840 0.069 0.000 0.825 13 L CB 1.565 43.651 42.059 0.046 0.000 1.386 13 L HN 0.389 nan 8.230 nan 0.000 0.417 14 K N 0.903 121.301 120.400 -0.004 0.000 2.436 14 K HA 0.042 4.362 4.320 -0.000 0.000 0.275 14 K C -0.258 176.334 176.600 -0.013 0.000 0.999 14 K CA -0.103 56.183 56.287 -0.001 0.000 0.980 14 K CB 0.199 32.690 32.500 -0.015 0.000 0.919 14 K HN 0.361 nan 8.250 nan 0.000 0.484 15 N N 3.956 122.687 118.700 0.052 0.000 2.719 15 N HA -0.011 4.729 4.740 -0.000 0.000 0.243 15 N C -1.244 174.354 175.510 0.148 0.000 1.104 15 N CA -0.119 53.012 53.050 0.135 0.000 0.981 15 N CB 0.037 38.621 38.487 0.163 0.000 1.290 15 N HN 0.627 nan 8.380 nan 0.000 0.513 16 E N 1.427 121.714 120.200 0.145 0.000 2.445 16 E HA 0.402 4.752 4.350 -0.000 0.000 0.279 16 E C -2.493 174.210 176.600 0.171 0.000 1.018 16 E CA -1.607 54.867 56.400 0.123 0.000 0.816 16 E CB 1.018 30.743 29.700 0.042 0.000 1.356 16 E HN -0.056 nan 8.360 nan 0.000 0.462 17 P HA -0.169 nan 4.420 nan 0.000 0.216 17 P C 1.177 178.510 177.300 0.056 0.000 1.150 17 P CA 1.476 64.645 63.100 0.116 0.000 0.837 17 P CB 0.132 31.860 31.700 0.047 0.000 0.786 18 K N -0.808 119.587 120.400 -0.009 0.000 2.147 18 K HA -0.111 4.209 4.320 -0.000 0.000 0.205 18 K C 1.748 178.250 176.600 -0.164 0.000 1.049 18 K CA 1.540 57.789 56.287 -0.062 0.000 0.936 18 K CB -0.429 32.036 32.500 -0.057 0.000 0.722 18 K HN 0.041 nan 8.250 nan 0.000 0.446 19 T N 0.291 114.687 114.554 -0.263 0.000 2.737 19 T HA -0.083 4.266 4.350 -0.000 0.000 0.265 19 T C 1.360 175.451 174.700 -1.015 0.000 1.038 19 T CA 1.404 63.127 62.100 -0.630 0.000 1.144 19 T CB -0.254 68.188 68.868 -0.709 0.000 0.866 19 T HN 0.166 nan 8.240 nan 0.000 0.434 20 F N 1.532 121.155 119.950 -0.544 0.000 2.259 20 F HA 0.050 4.577 4.527 -0.000 0.000 0.298 20 F C 2.404 178.094 175.800 -0.184 0.000 1.088 20 F CA 0.708 58.468 58.000 -0.399 0.000 1.358 20 F CB -0.436 38.492 39.000 -0.120 0.000 1.040 20 F HN 0.218 nan 8.300 nan 0.000 0.505 21 E N -0.109 120.089 120.200 -0.003 0.000 2.077 21 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 21 E C 2.240 178.828 176.600 -0.020 0.000 0.989 21 E CA 1.389 57.793 56.400 0.007 0.000 0.800 21 E CB -0.243 29.455 29.700 -0.004 0.000 0.746 21 E HN 0.408 nan 8.360 nan 0.000 0.452 22 M N -0.162 119.370 119.600 -0.112 0.000 2.132 22 M HA -0.116 4.364 4.480 -0.000 0.000 0.263 22 M C 1.866 178.206 176.300 0.067 0.000 1.065 22 M CA 1.104 56.364 55.300 -0.067 0.000 1.122 22 M CB -0.255 32.265 32.600 -0.133 0.000 1.365 22 M HN 0.107 nan 8.290 nan 0.000 0.411 23 F N 0.841 120.776 119.950 -0.025 0.000 2.120 23 F HA -0.189 4.338 4.527 -0.000 0.000 0.300 23 F C 2.757 178.577 175.800 0.035 0.000 1.095 23 F CA 1.337 59.337 58.000 0.000 0.000 1.249 23 F CB -1.706 37.305 39.000 0.018 0.000 0.995 23 F HN 0.144 nan 8.300 nan 0.000 0.480 24 A N -1.121 121.837 122.820 0.229 0.000 1.968 24 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 24 A C 2.410 180.052 177.584 0.097 0.000 1.169 24 A CA 1.745 53.873 52.037 0.151 0.000 0.638 24 A CB -0.756 18.318 19.000 0.123 0.000 0.812 24 A HN 0.332 nan 8.150 nan 0.000 0.446 25 S N -0.813 114.934 115.700 0.078 0.000 2.327 25 S HA -0.029 4.441 4.470 -0.000 0.000 0.213 25 S C 1.900 176.527 174.600 0.044 0.000 1.032 25 S CA 1.210 59.438 58.200 0.047 0.000 0.960 25 S CB -0.337 62.879 63.200 0.026 0.000 0.900 25 S HN 0.283 nan 8.310 nan 0.000 0.469 26 V N 1.799 121.743 119.914 0.050 0.000 2.407 26 V HA -0.022 4.098 4.120 -0.000 0.000 0.245 26 V C 2.582 178.696 176.094 0.034 0.000 1.041 26 V CA 1.756 64.077 62.300 0.035 0.000 1.040 26 V CB -1.415 30.427 31.823 0.032 0.000 0.671 26 V HN 0.573 nan 8.190 nan 0.000 0.455 27 G N 0.834 109.672 108.800 0.064 0.000 2.459 27 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.217 27 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.217 27 G C -0.148 174.737 174.900 -0.025 0.000 1.183 27 G CA 1.151 46.265 45.100 0.024 0.000 0.776 27 G HN 0.501 nan 8.290 nan 0.000 0.552 28 P HA -0.022 nan 4.420 nan 0.000 0.216 28 P C 1.721 178.999 177.300 -0.037 0.000 1.150 28 P CA 1.302 64.395 63.100 -0.011 0.000 0.837 28 P CB 0.015 31.734 31.700 0.031 0.000 0.786 29 K N -0.758 119.632 120.400 -0.017 0.000 2.057 29 K HA -0.020 4.300 4.320 -0.000 0.000 0.206 29 K C 1.062 177.634 176.600 -0.047 0.000 1.050 29 K CA 0.679 56.957 56.287 -0.015 0.000 0.935 29 K CB -0.847 31.662 32.500 0.015 0.000 0.715 29 K HN -0.000 nan 8.250 nan 0.000 0.439 33 V N 1.405 121.217 119.914 -0.169 0.000 2.295 33 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 33 V C 2.563 178.536 176.094 -0.203 0.000 1.049 33 V CA 2.870 65.065 62.300 -0.174 0.000 1.024 33 V CB -1.098 30.654 31.823 -0.119 0.000 0.648 33 V HN 0.739 nan 8.190 nan 0.000 0.447 34 T N -0.584 113.792 114.554 -0.296 0.000 2.759 34 T HA -0.173 4.177 4.350 -0.000 0.000 0.269 34 T C 1.751 176.080 174.700 -0.617 0.000 1.042 34 T CA 1.489 63.346 62.100 -0.405 0.000 1.140 34 T CB -0.528 68.015 68.868 -0.542 0.000 0.864 34 T HN 0.481 nan 8.240 nan 0.000 0.455 35 A N 1.249 123.674 122.820 -0.658 0.000 2.239 35 A HA 0.166 4.486 4.320 -0.000 0.000 0.209 35 A C 2.399 179.955 177.584 -0.046 0.000 1.171 35 A CA 0.346 52.190 52.037 -0.323 0.000 0.768 35 A CB -0.642 18.325 19.000 -0.055 0.000 0.790 35 A HN 0.559 nan 8.150 nan 0.000 0.478 36 R N -0.779 119.682 120.500 -0.064 0.000 2.189 36 R HA -0.051 4.289 4.340 -0.000 0.000 0.223 36 R C 0.515 176.851 176.300 0.060 0.000 1.092 36 R CA 0.538 56.630 56.100 -0.013 0.000 0.989 36 R CB -0.150 30.120 30.300 -0.051 0.000 0.876 36 R HN 0.603 nan 8.270 nan 0.000 0.457 37 H N 1.807 120.922 119.070 0.075 0.000 2.527 37 H HA 0.098 4.654 4.556 -0.000 0.000 0.321 37 H C -1.632 173.826 175.328 0.218 0.000 1.087 37 H CA -2.207 53.943 56.048 0.171 0.000 1.337 37 H CB 1.807 31.748 29.762 0.298 0.000 1.440 37 H HN -0.103 nan 8.280 nan 0.000 0.490 38 P HA -0.032 nan 4.420 nan 0.000 0.226 38 P C 1.135 178.617 177.300 0.303 0.000 1.153 38 P CA 0.843 64.019 63.100 0.126 0.000 0.777 38 P CB 0.114 31.804 31.700 -0.016 0.000 0.794 39 G N -0.863 108.327 108.800 0.650 0.000 2.813 39 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.209 39 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.209 39 G C 0.086 175.250 174.900 0.440 0.000 1.150 39 G CA -0.334 45.088 45.100 0.537 0.000 0.785 39 G HN 0.209 nan 8.290 nan 0.000 0.535 40 F N 2.347 122.425 119.950 0.214 0.000 2.506 40 F HA 0.330 4.857 4.527 -0.000 0.000 0.371 40 F C 1.132 176.862 175.800 -0.117 0.000 1.078 40 F CA -0.729 57.098 58.000 -0.288 0.000 1.195 40 F CB 1.539 40.416 39.000 -0.206 0.000 1.099 40 F HN -0.064 nan 8.300 nan 0.000 0.548 41 V N 3.442 122.942 119.914 -0.690 0.000 3.528 41 V HA 0.760 4.879 4.120 -0.000 0.000 0.294 41 V C 0.558 176.428 176.094 -0.374 0.000 1.404 41 V CA 0.570 62.618 62.300 -0.419 0.000 1.065 41 V CB -0.392 31.127 31.823 -0.507 0.000 0.904 41 V HN 1.278 nan 8.190 nan 0.000 0.435 42 G N 0.795 108.953 108.800 -1.070 0.000 2.340 42 G HA2 0.381 4.341 3.960 -0.000 0.000 0.282 42 G HA3 0.381 4.341 3.960 -0.000 0.000 0.282 42 G C -1.221 173.525 174.900 -0.256 0.000 1.312 42 G CA -0.241 44.415 45.100 -0.740 0.000 0.942 42 G HN 1.482 nan 8.290 nan 0.000 0.495 43 F N -2.009 117.877 119.950 -0.108 0.000 2.693 43 F HA 0.877 5.404 4.527 -0.000 0.000 0.309 43 F C -0.991 174.877 175.800 0.113 0.000 1.129 43 F CA -0.992 57.075 58.000 0.113 0.000 0.948 43 F CB 2.171 41.309 39.000 0.230 0.000 1.315 43 F HN 0.705 nan 8.300 nan 0.000 0.447 44 Q N 2.593 122.482 119.800 0.149 0.000 2.374 44 Q HA 0.402 4.741 4.340 -0.000 0.000 0.250 44 Q C -2.050 173.858 176.000 -0.152 0.000 0.918 44 Q CA -0.665 55.085 55.803 -0.089 0.000 0.778 44 Q CB 1.286 29.986 28.738 -0.063 0.000 1.328 44 Q HN 0.739 nan 8.270 nan 0.000 0.445 45 N N 2.411 121.054 118.700 -0.094 0.000 2.421 45 N HA 0.387 5.127 4.740 -0.000 0.000 0.285 45 N C -1.487 173.865 175.510 -0.263 0.000 1.027 45 N CA -0.257 52.773 53.050 -0.035 0.000 0.918 45 N CB 0.996 39.558 38.487 0.125 0.000 1.152 45 N HN 0.492 nan 8.380 nan 0.000 0.485 46 H N 0.370 119.431 119.070 -0.015 0.000 2.569 46 H HA 0.582 5.138 4.556 -0.000 0.000 0.357 46 H C -0.351 174.960 175.328 -0.028 0.000 1.153 46 H CA -0.531 55.501 56.048 -0.028 0.000 1.193 46 H CB 1.578 31.304 29.762 -0.060 0.000 1.602 46 H HN 0.360 nan 8.280 nan 0.000 0.523 47 I N 1.289 121.936 120.570 0.127 0.000 2.441 47 I HA 0.131 4.301 4.170 -0.000 0.000 0.295 47 I C -0.034 176.151 176.117 0.114 0.000 0.994 47 I CA -0.554 60.818 61.300 0.120 0.000 1.144 47 I CB 1.689 39.807 38.000 0.196 0.000 1.314 47 I HN 0.515 nan 8.210 nan 0.000 0.445 48 Q N 5.820 125.669 119.800 0.081 0.000 2.286 48 Q HA 0.188 4.527 4.340 -0.000 0.000 0.267 48 Q C 0.760 176.807 176.000 0.078 0.000 1.028 48 Q CA 0.047 55.879 55.803 0.048 0.000 0.901 48 Q CB 0.792 29.541 28.738 0.019 0.000 1.183 48 Q HN 0.786 nan 8.270 nan 0.000 0.392 49 I N 0.841 121.447 120.570 0.059 0.000 3.462 49 I HA 0.462 4.632 4.170 -0.000 0.000 0.290 49 I C 0.688 176.825 176.117 0.033 0.000 1.236 49 I CA 0.378 61.713 61.300 0.058 0.000 1.418 49 I CB 0.553 38.585 38.000 0.053 0.000 1.102 49 I HN 0.597 nan 8.210 nan 0.000 0.441 50 G N 1.197 110.003 108.800 0.009 0.000 2.435 50 G HA2 0.455 4.415 3.960 -0.000 0.000 0.296 50 G HA3 0.455 4.415 3.960 -0.000 0.000 0.296 50 G C -1.856 173.015 174.900 -0.049 0.000 1.240 50 G CA -0.491 44.604 45.100 -0.009 0.000 0.872 50 G HN -0.021 nan 8.290 nan 0.000 0.480 51 I N 0.421 120.945 120.570 -0.077 0.000 2.656 51 I HA 0.388 4.558 4.170 -0.000 0.000 0.292 51 I C -0.814 175.212 176.117 -0.151 0.000 1.144 51 I CA -0.713 60.487 61.300 -0.166 0.000 1.038 51 I CB 1.677 39.572 38.000 -0.174 0.000 1.244 51 I HN 0.517 nan 8.210 nan 0.000 0.420 52 L N 9.416 130.513 121.223 -0.209 0.000 2.433 52 L HA 0.314 4.654 4.340 -0.000 0.000 0.275 52 L C -1.450 175.389 176.870 -0.051 0.000 1.128 52 L CA -0.646 54.059 54.840 -0.225 0.000 0.875 52 L CB 0.384 42.202 42.059 -0.401 0.000 1.171 52 L HN 0.330 nan 8.230 nan 0.000 0.463 53 P HA -0.043 nan 4.420 nan 0.000 0.229 53 P C 0.119 177.615 177.300 0.328 0.000 1.160 53 P CA 0.228 63.451 63.100 0.205 0.000 0.777 53 P CB -0.071 31.683 31.700 0.090 0.000 0.814 54 F N -0.310 119.657 119.950 0.027 0.000 2.905 54 F HA -0.161 4.366 4.527 -0.000 0.000 0.291 54 F C 1.576 177.353 175.800 -0.038 0.000 1.002 54 F CA 0.918 58.913 58.000 -0.010 0.000 0.978 54 F CB -2.007 37.003 39.000 0.017 0.000 1.036 54 F HN 0.350 nan 8.300 nan 0.000 0.820 55 G N 1.132 109.968 108.800 0.061 0.000 2.609 55 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.288 55 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.288 55 G C 0.519 175.442 174.900 0.038 0.000 1.211 55 G CA 0.620 45.740 45.100 0.033 0.000 0.963 55 G HN 1.325 nan 8.290 nan 0.000 0.541 56 N N 0.797 119.516 118.700 0.031 0.000 2.299 56 N HA 0.316 5.056 4.740 -0.000 0.000 0.246 56 N C 1.224 176.726 175.510 -0.013 0.000 1.254 56 N CA 0.729 53.792 53.050 0.023 0.000 0.879 56 N CB 0.626 39.121 38.487 0.013 0.000 1.214 56 N HN 0.626 nan 8.380 nan 0.000 0.510 57 R N 0.667 121.136 120.500 -0.051 0.000 2.081 57 R HA -0.034 4.306 4.340 -0.000 0.000 0.235 57 R C -0.356 175.715 176.300 -0.381 0.000 1.131 57 R CA 1.497 57.448 56.100 -0.248 0.000 0.960 57 R CB -0.516 29.565 30.300 -0.366 0.000 0.856 57 R HN 0.315 nan 8.270 nan 0.000 0.436 58 Y N -0.352 120.017 120.300 0.115 0.000 2.902 58 Y HA 0.387 4.937 4.550 -0.000 0.000 0.353 58 Y C 1.299 177.247 175.900 0.080 0.000 1.116 58 Y CA -0.458 57.712 58.100 0.117 0.000 1.222 58 Y CB 0.788 39.356 38.460 0.181 0.000 1.302 58 Y HN 0.166 nan 8.280 nan 0.000 0.590 59 G N 0.282 109.162 108.800 0.133 0.000 2.471 59 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.219 59 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.219 59 G C 1.682 176.634 174.900 0.087 0.000 1.125 59 G CA 0.778 45.931 45.100 0.087 0.000 0.775 59 G HN 0.740 nan 8.290 nan 0.000 0.548 60 G N -0.124 108.741 108.800 0.108 0.000 2.920 60 G HA2 0.424 4.384 3.960 -0.000 0.000 0.208 60 G HA3 0.424 4.384 3.960 -0.000 0.000 0.208 60 G C 0.646 175.599 174.900 0.089 0.000 1.159 60 G CA 0.741 45.894 45.100 0.089 0.000 0.784 60 G HN 0.670 nan 8.290 nan 0.000 0.535 61 A N 0.247 123.135 122.820 0.115 0.000 2.282 61 A HA 0.797 5.117 4.320 -0.000 0.000 0.319 61 A C 0.024 177.637 177.584 0.050 0.000 1.121 61 A CA -0.635 51.453 52.037 0.084 0.000 0.836 61 A CB 1.065 20.125 19.000 0.100 0.000 1.146 61 A HN 0.317 nan 8.150 nan 0.000 0.494 62 K N 1.087 121.499 120.400 0.020 0.000 2.480 62 K HA 0.489 4.809 4.320 -0.000 0.000 0.258 62 K C 0.191 176.775 176.600 -0.028 0.000 0.990 62 K CA -0.886 55.398 56.287 -0.006 0.000 0.857 62 K CB 1.527 34.026 32.500 -0.002 0.000 1.384 62 K HN 0.562 nan 8.250 nan 0.000 0.446 63 M N 0.342 119.911 119.600 -0.051 0.000 2.296 63 M HA -0.060 4.420 4.480 -0.000 0.000 0.265 63 M C -0.004 176.277 176.300 -0.032 0.000 1.064 63 M CA 1.471 56.733 55.300 -0.063 0.000 1.109 63 M CB -0.007 32.538 32.600 -0.093 0.000 1.396 63 M HN 0.576 nan 8.290 nan 0.000 0.430 64 D N -0.292 120.098 120.400 -0.016 0.000 2.469 64 D HA 0.309 4.949 4.640 -0.000 0.000 0.251 64 D C -0.254 176.052 176.300 0.011 0.000 1.173 64 D CA -0.044 53.957 54.000 0.002 0.000 0.882 64 D CB 1.080 41.881 40.800 0.003 0.000 1.129 64 D HN 0.124 nan 8.370 nan 0.000 0.549 65 M N 1.776 121.388 119.600 0.021 0.000 2.405 65 M HA 0.023 4.503 4.480 -0.000 0.000 0.292 65 M C 1.753 178.078 176.300 0.042 0.000 1.111 65 M CA -0.023 55.295 55.300 0.030 0.000 0.979 65 M CB 0.706 33.325 32.600 0.033 0.000 1.426 65 M HN 0.319 nan 8.290 nan 0.000 0.509 66 T N -1.515 113.065 114.554 0.044 0.000 2.867 66 T HA -0.085 4.265 4.350 -0.000 0.000 0.268 66 T C 1.629 176.356 174.700 0.045 0.000 1.057 66 T CA 1.078 63.213 62.100 0.058 0.000 1.136 66 T CB -0.167 68.731 68.868 0.051 0.000 0.874 66 T HN 0.361 nan 8.240 nan 0.000 0.466 67 K N 1.127 121.544 120.400 0.028 0.000 2.155 67 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 67 K C 2.138 178.755 176.600 0.028 0.000 1.052 67 K CA 1.394 57.694 56.287 0.020 0.000 0.948 67 K CB 0.007 32.514 32.500 0.011 0.000 0.728 67 K HN 0.500 nan 8.250 nan 0.000 0.448 68 E N 0.185 120.405 120.200 0.032 0.000 2.415 68 E HA 0.084 4.434 4.350 -0.000 0.000 0.197 68 E C -0.154 176.471 176.600 0.042 0.000 1.007 68 E CA -0.055 56.365 56.400 0.033 0.000 0.890 68 E CB 0.649 30.367 29.700 0.029 0.000 0.891 68 E HN -0.042 nan 8.360 nan 0.000 0.496 69 S N 0.837 116.568 115.700 0.053 0.000 2.565 69 S HA 0.079 4.549 4.470 -0.000 0.000 0.276 69 S C 1.092 175.732 174.600 0.067 0.000 1.326 69 S CA -0.068 58.168 58.200 0.060 0.000 1.045 69 S CB 1.199 64.442 63.200 0.071 0.000 0.918 69 S HN 0.338 nan 8.310 nan 0.000 0.505 70 S N 0.870 116.605 115.700 0.058 0.000 2.527 70 S HA 0.051 4.521 4.470 -0.000 0.000 0.222 70 S C 0.843 175.483 174.600 0.065 0.000 0.985 70 S CA 0.210 58.444 58.200 0.056 0.000 0.921 70 S CB -0.375 62.851 63.200 0.043 0.000 0.772 70 S HN 0.839 nan 8.310 nan 0.000 0.529 71 T N -1.467 113.131 114.554 0.075 0.000 2.916 71 T HA 0.734 5.084 4.350 -0.000 0.000 0.292 71 T C -0.992 173.775 174.700 0.112 0.000 1.064 71 T CA -0.777 61.374 62.100 0.084 0.000 1.011 71 T CB 1.788 70.702 68.868 0.075 0.000 1.152 71 T HN 0.268 nan 8.240 nan 0.000 0.510 72 V N 1.043 121.030 119.914 0.121 0.000 2.638 72 V HA 0.701 4.821 4.120 -0.000 0.000 0.306 72 V C -0.602 175.586 176.094 0.156 0.000 1.052 72 V CA -1.034 61.361 62.300 0.159 0.000 0.885 72 V CB 1.737 33.677 31.823 0.196 0.000 0.999 72 V HN 1.101 nan 8.190 nan 0.000 0.424 73 R N 4.906 125.492 120.500 0.143 0.000 2.312 73 R HA 0.755 5.095 4.340 -0.000 0.000 0.311 73 R C -0.909 175.458 176.300 0.112 0.000 1.004 73 R CA -0.342 55.842 56.100 0.140 0.000 0.902 73 R CB 1.698 32.060 30.300 0.104 0.000 1.073 73 R HN 0.790 nan 8.270 nan 0.000 0.457 74 V N 2.381 122.360 119.914 0.109 0.000 2.667 74 V HA 0.666 4.786 4.120 -0.000 0.000 0.308 74 V C -1.009 175.139 176.094 0.090 0.000 1.048 74 V CA -1.004 61.320 62.300 0.040 0.000 0.928 74 V CB 1.758 33.520 31.823 -0.102 0.000 1.004 74 V HN 0.642 nan 8.190 nan 0.000 0.444 75 L N 4.191 125.481 121.223 0.113 0.000 2.485 75 L HA 0.485 4.825 4.340 -0.000 0.000 0.260 75 L C -0.144 176.945 176.870 0.365 0.000 0.998 75 L CA -0.063 54.896 54.840 0.198 0.000 0.883 75 L CB 1.668 43.768 42.059 0.068 0.000 1.196 75 L HN 0.735 nan 8.230 nan 0.000 0.443 76 Q N 2.965 122.947 119.800 0.302 0.000 2.398 76 Q HA 0.405 4.745 4.340 -0.000 0.000 0.251 76 Q C -1.264 174.970 176.000 0.390 0.000 0.999 76 Q CA -0.732 55.251 55.803 0.301 0.000 0.874 76 Q CB 1.405 30.249 28.738 0.177 0.000 1.215 76 Q HN 0.316 nan 8.270 nan 0.000 0.470 77 Y N 1.802 122.169 120.300 0.111 0.000 2.336 77 Y HA 0.214 4.763 4.550 -0.000 0.000 0.335 77 Y C 0.856 176.648 175.900 -0.179 0.000 1.046 77 Y CA -0.927 57.088 58.100 -0.142 0.000 1.198 77 Y CB 1.095 39.338 38.460 -0.362 0.000 1.182 77 Y HN 0.426 nan 8.280 nan 0.000 0.502 78 T N 0.779 115.316 114.554 -0.028 0.000 2.863 78 T HA 0.767 5.117 4.350 -0.000 0.000 0.285 78 T C -0.914 173.566 174.700 -0.366 0.000 1.009 78 T CA -0.786 61.323 62.100 0.015 0.000 0.989 78 T CB 1.031 70.221 68.868 0.537 0.000 1.004 78 T HN 0.188 nan 8.240 nan 0.000 0.455 79 F N 1.093 120.776 119.950 -0.444 0.000 2.480 79 F HA 0.730 5.257 4.527 -0.000 0.000 0.329 79 F C -0.728 174.618 175.800 -0.757 0.000 1.091 79 F CA -0.833 56.916 58.000 -0.418 0.000 0.972 79 F CB 1.721 40.492 39.000 -0.383 0.000 1.150 79 F HN 0.586 nan 8.300 nan 0.000 0.467 80 W N 2.554 124.009 121.300 0.259 0.000 3.129 80 W HA 0.462 5.122 4.660 -0.000 0.000 0.333 80 W C 0.597 177.245 176.519 0.215 0.000 1.141 80 W CA -0.876 56.597 57.345 0.212 0.000 1.224 80 W CB 1.618 31.228 29.460 0.250 0.000 1.393 80 W HN 0.411 nan 8.180 nan 0.000 0.499 81 K N 0.489 121.070 120.400 0.302 0.000 2.032 81 K HA -0.157 4.163 4.320 -0.000 0.000 0.209 81 K C 0.175 177.042 176.600 0.447 0.000 1.048 81 K CA 1.363 57.825 56.287 0.291 0.000 0.927 81 K CB 0.141 32.772 32.500 0.218 0.000 0.712 81 K HN 0.374 nan 8.250 nan 0.000 0.441 82 D N -1.281 119.326 120.400 0.346 0.000 2.738 82 D HA 0.017 4.657 4.640 -0.000 0.000 0.237 82 D C 0.699 176.971 176.300 -0.046 0.000 1.123 82 D CA -0.603 53.456 54.000 0.099 0.000 0.856 82 D CB 1.040 41.780 40.800 -0.100 0.000 1.552 82 D HN 0.159 nan 8.370 nan 0.000 0.480 83 W N 4.125 125.153 121.300 -0.453 0.000 2.392 83 W HA -0.077 4.583 4.660 0.000 0.000 0.279 83 W C 0.808 177.140 176.519 -0.311 0.000 1.225 83 W CA 0.224 57.352 57.345 -0.363 0.000 1.233 83 W CB -0.490 28.665 29.460 -0.508 0.000 1.122 83 W HN 0.303 nan 8.180 nan 0.000 0.561 84 K N 0.764 120.616 120.400 -0.915 0.000 2.209 84 K HA -0.159 4.161 4.320 -0.000 0.000 0.204 84 K C 1.467 177.827 176.600 -0.400 0.000 1.048 84 K CA 1.789 57.633 56.287 -0.740 0.000 0.940 84 K CB -0.281 31.704 32.500 -0.858 0.000 0.729 84 K HN -0.014 nan 8.250 nan 0.000 0.451 85 D N 0.141 120.343 120.400 -0.330 0.000 2.149 85 D HA -0.203 4.437 4.640 -0.000 0.000 0.198 85 D C 1.814 177.614 176.300 -0.834 0.000 0.990 85 D CA 1.079 54.832 54.000 -0.411 0.000 0.839 85 D CB -0.345 40.440 40.800 -0.024 0.000 0.948 85 D HN 0.333 nan 8.370 nan 0.000 0.460 86 H N 1.310 119.691 119.070 -1.148 0.000 2.319 86 H HA -0.100 4.456 4.556 -0.000 0.000 0.299 86 H C 1.570 176.535 175.328 -0.604 0.000 1.092 86 H CA 1.374 56.519 56.048 -1.505 0.000 1.302 86 H CB 0.419 29.408 29.762 -1.290 0.000 1.373 86 H HN 0.037 nan 8.280 nan 0.000 0.497 87 E N 0.690 120.720 120.200 -0.284 0.000 2.106 87 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 87 E C 2.205 178.688 176.600 -0.194 0.000 0.984 87 E CA 0.817 57.112 56.400 -0.174 0.000 0.806 87 E CB -0.219 29.441 29.700 -0.067 0.000 0.750 87 E HN 0.702 nan 8.360 nan 0.000 0.458 88 E N 0.322 120.388 120.200 -0.223 0.000 2.072 88 E HA -0.138 4.212 4.350 -0.000 0.000 0.190 88 E C 2.071 178.632 176.600 -0.066 0.000 0.982 88 E CA 0.652 56.984 56.400 -0.113 0.000 0.803 88 E CB -0.035 29.639 29.700 -0.043 0.000 0.755 88 E HN 0.046 nan 8.360 nan 0.000 0.453 89 M N 0.760 120.232 119.600 -0.213 0.000 2.080 89 M HA -0.205 4.275 4.480 -0.000 0.000 0.260 89 M C 1.917 178.174 176.300 -0.070 0.000 1.068 89 M CA 1.795 57.050 55.300 -0.075 0.000 1.109 89 M CB -0.892 31.597 32.600 -0.184 0.000 1.342 89 M HN 0.299 nan 8.290 nan 0.000 0.405 90 H N -0.027 118.920 119.070 -0.205 0.000 2.353 90 H HA -0.087 4.469 4.556 -0.000 0.000 0.300 90 H C 2.190 177.543 175.328 0.042 0.000 1.090 90 H CA 1.886 57.888 56.048 -0.077 0.000 1.327 90 H CB -0.003 29.630 29.762 -0.215 0.000 1.383 90 H HN 0.465 nan 8.280 nan 0.000 0.508 91 R N 0.437 120.968 120.500 0.052 0.000 2.073 91 R HA -0.075 4.265 4.340 -0.000 0.000 0.229 91 R C 2.473 178.834 176.300 0.101 0.000 1.120 91 R CA 0.924 57.027 56.100 0.005 0.000 0.967 91 R CB -0.071 30.180 30.300 -0.082 0.000 0.862 91 R HN 0.411 nan 8.270 nan 0.000 0.436 92 Q N 0.067 119.920 119.800 0.088 0.000 2.224 92 Q HA -0.035 4.305 4.340 -0.000 0.000 0.203 92 Q C 0.537 176.615 176.000 0.131 0.000 0.970 92 Q CA 0.839 56.701 55.803 0.098 0.000 0.865 92 Q CB 0.218 29.010 28.738 0.091 0.000 0.922 92 Q HN 0.338 nan 8.270 nan 0.000 0.445 93 N N -0.840 117.957 118.700 0.160 0.000 2.338 93 N HA -0.009 4.731 4.740 -0.000 0.000 0.251 93 N C 0.131 175.817 175.510 0.294 0.000 1.199 93 N CA -0.134 53.018 53.050 0.169 0.000 0.879 93 N CB 0.165 38.688 38.487 0.060 0.000 1.159 93 N HN 0.385 nan 8.380 nan 0.000 0.514 94 W N 1.728 123.088 121.300 0.101 0.000 2.358 94 W HA -0.160 4.500 4.660 -0.000 0.000 0.303 94 W C 1.307 177.930 176.519 0.174 0.000 1.208 94 W CA 0.845 58.272 57.345 0.136 0.000 1.274 94 W CB 0.228 29.750 29.460 0.102 0.000 1.138 94 W HN 0.038 nan 8.180 nan 0.000 0.515 95 S N 0.300 116.079 115.700 0.133 0.000 2.359 95 S HA -0.277 4.193 4.470 -0.000 0.000 0.223 95 S C 1.379 175.929 174.600 -0.083 0.000 1.039 95 S CA 2.031 60.210 58.200 -0.034 0.000 1.042 95 S CB -0.964 62.260 63.200 0.039 0.000 0.915 95 S HN 0.323 nan 8.310 nan 0.000 0.439 96 Y N 1.330 121.601 120.300 -0.048 0.000 2.184 96 Y HA 0.040 4.590 4.550 -0.000 0.000 0.290 96 Y C 2.202 178.045 175.900 -0.095 0.000 1.129 96 Y CA 0.863 58.927 58.100 -0.060 0.000 1.144 96 Y CB -0.461 37.978 38.460 -0.036 0.000 0.995 96 Y HN 0.144 nan 8.280 nan 0.000 0.513 97 L N -1.695 119.581 121.223 0.089 0.000 2.017 97 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 97 L C 2.308 179.107 176.870 -0.119 0.000 1.073 97 L CA 1.447 56.295 54.840 0.014 0.000 0.745 97 L CB -0.681 41.433 42.059 0.091 0.000 0.894 97 L HN 0.218 nan 8.230 nan 0.000 0.432 98 F N 1.024 120.670 119.950 -0.506 0.000 2.102 98 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 98 F C 2.683 178.314 175.800 -0.281 0.000 1.105 98 F CA 1.536 59.140 58.000 -0.661 0.000 1.239 98 F CB -0.203 37.957 39.000 -1.400 0.000 0.991 98 F HN -0.135 nan 8.300 nan 0.000 0.474 99 R N 0.098 120.352 120.500 -0.410 0.000 2.115 99 R HA -0.070 4.270 4.340 -0.000 0.000 0.226 99 R C 2.286 178.427 176.300 -0.266 0.000 1.100 99 R CA 1.460 57.346 56.100 -0.356 0.000 0.980 99 R CB -0.533 29.644 30.300 -0.203 0.000 0.875 99 R HN 0.376 nan 8.270 nan 0.000 0.445 100 L N -0.161 120.948 121.223 -0.191 0.000 1.994 100 L HA -0.238 4.102 4.340 -0.000 0.000 0.208 100 L C 2.588 179.376 176.870 -0.136 0.000 1.071 100 L CA 1.211 55.982 54.840 -0.115 0.000 0.745 100 L CB -0.502 41.529 42.059 -0.048 0.000 0.892 100 L HN 0.285 nan 8.230 nan 0.000 0.431 101 C N -1.495 117.707 119.300 -0.164 0.000 2.425 101 C HA -0.207 4.253 4.460 -0.000 0.000 0.277 101 C C 2.701 177.564 174.990 -0.212 0.000 1.280 101 C CA 0.199 59.139 59.018 -0.130 0.000 1.744 101 C CB -0.866 26.845 27.740 -0.049 0.000 1.989 101 C HN 0.472 nan 8.230 nan 0.000 0.491 102 Y N 2.626 122.625 120.300 -0.502 0.000 2.207 102 Y HA -0.243 4.307 4.550 -0.000 0.000 0.287 102 Y C 2.772 178.517 175.900 -0.258 0.000 1.156 102 Y CA 2.010 59.818 58.100 -0.488 0.000 1.182 102 Y CB -0.352 37.583 38.460 -0.874 0.000 0.979 102 Y HN 0.462 nan 8.280 nan 0.000 0.521 103 S N -1.862 113.728 115.700 -0.183 0.000 2.440 103 S HA -0.238 4.232 4.470 -0.000 0.000 0.238 103 S C 1.835 176.331 174.600 -0.174 0.000 1.010 103 S CA 1.348 59.462 58.200 -0.144 0.000 0.972 103 S CB -1.453 61.695 63.200 -0.086 0.000 0.774 103 S HN 0.510 nan 8.310 nan 0.000 0.501 104 C N 1.628 120.815 119.300 -0.188 0.000 2.522 104 C HA 0.506 4.966 4.460 -0.000 0.000 0.271 104 C C 3.000 177.871 174.990 -0.198 0.000 1.425 104 C CA -0.190 58.741 59.018 -0.144 0.000 1.751 104 C CB -1.877 25.821 27.740 -0.069 0.000 1.775 104 C HN 0.768 nan 8.230 nan 0.000 0.557 105 A N 1.801 124.411 122.820 -0.350 0.000 1.933 105 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 105 A C 2.332 179.780 177.584 -0.227 0.000 1.175 105 A CA 2.113 53.918 52.037 -0.386 0.000 0.628 105 A CB -0.774 17.735 19.000 -0.818 0.000 0.814 105 A HN 0.681 nan 8.150 nan 0.000 0.444 106 S N -1.065 114.519 115.700 -0.192 0.000 2.442 106 S HA -0.157 4.313 4.470 -0.000 0.000 0.236 106 S C 1.497 176.043 174.600 -0.089 0.000 1.007 106 S CA 1.424 59.554 58.200 -0.116 0.000 0.965 106 S CB -0.201 62.942 63.200 -0.096 0.000 0.773 106 S HN 0.569 nan 8.310 nan 0.000 0.504 107 Q N -0.111 119.629 119.800 -0.100 0.000 2.281 107 Q HA 0.382 4.722 4.340 -0.000 0.000 0.215 107 Q C 0.054 176.026 176.000 -0.046 0.000 0.867 107 Q CA 0.114 55.868 55.803 -0.082 0.000 0.940 107 Q CB 0.124 28.790 28.738 -0.121 0.000 1.111 107 Q HN 0.542 nan 8.270 nan 0.000 0.513 108 M N 0.474 120.046 119.600 -0.047 0.000 2.235 108 M HA 0.234 4.714 4.480 -0.000 0.000 0.351 108 M C 1.157 177.475 176.300 0.029 0.000 1.178 108 M CA 0.250 55.545 55.300 -0.007 0.000 1.143 108 M CB 0.941 33.518 32.600 -0.039 0.000 1.530 108 M HN 0.013 nan 8.290 nan 0.000 0.461 109 I N 0.446 121.068 120.570 0.087 0.000 3.718 109 I HA 0.158 4.328 4.170 -0.000 0.000 0.297 109 I C -0.225 176.023 176.117 0.218 0.000 1.220 109 I CA 0.215 61.590 61.300 0.125 0.000 1.381 109 I CB 0.617 38.691 38.000 0.123 0.000 1.238 109 I HN 0.711 nan 8.210 nan 0.000 0.448 110 W N 0.963 122.279 121.300 0.027 0.000 3.217 110 W HA 0.570 5.230 4.660 0.000 0.000 0.323 110 W C -0.262 176.294 176.519 0.063 0.000 1.216 110 W CA 0.119 57.484 57.345 0.033 0.000 1.194 110 W CB 1.194 30.663 29.460 0.014 0.000 1.397 110 W HN 0.195 nan 8.180 nan 0.000 0.537 111 G N 3.709 111.892 108.800 -1.029 0.000 2.549 111 G HA2 0.025 3.985 3.960 -0.000 0.000 0.404 111 G HA3 0.025 3.985 3.960 -0.000 0.000 0.404 111 G C -2.918 171.768 174.900 -0.356 0.000 1.292 111 G CA -0.664 43.857 45.100 -0.964 0.000 0.935 111 G HN 0.549 nan 8.290 nan 0.000 0.512 112 P HA 0.419 nan 4.420 nan 0.000 0.277 112 P C -0.917 176.310 177.300 -0.122 0.000 1.240 112 P CA -0.290 62.701 63.100 -0.182 0.000 0.798 112 P CB 1.030 32.715 31.700 -0.026 0.000 0.979 113 W N 2.718 123.806 121.300 -0.353 0.000 2.715 113 W HA 0.330 4.990 4.660 -0.000 0.000 0.331 113 W C -1.408 175.082 176.519 -0.049 0.000 1.031 113 W CA -0.624 56.599 57.345 -0.204 0.000 1.237 113 W CB 1.989 31.329 29.460 -0.201 0.000 1.378 113 W HN 0.458 nan 8.180 nan 0.000 0.454 114 E N 7.813 127.690 120.200 -0.538 0.000 2.873 114 E HA 0.288 4.638 4.350 -0.000 0.000 0.232 114 E C -2.357 173.886 176.600 -0.594 0.000 1.123 114 E CA -2.143 54.020 56.400 -0.394 0.000 0.809 114 E CB 1.346 30.923 29.700 -0.206 0.000 1.366 114 E HN -0.021 nan 8.360 nan 0.000 0.400 115 P HA 0.124 nan 4.420 nan 0.000 0.272 115 P C -0.586 176.399 177.300 -0.525 0.000 1.230 115 P CA -0.207 62.535 63.100 -0.596 0.000 0.788 115 P CB 0.794 32.228 31.700 -0.442 0.000 0.949 116 I N 1.689 121.834 120.570 -0.709 0.000 2.545 116 I HA 0.389 4.559 4.170 -0.000 0.000 0.292 116 I C -0.375 175.348 176.117 -0.657 0.000 1.040 116 I CA -0.890 60.093 61.300 -0.528 0.000 1.068 116 I CB 1.105 38.789 38.000 -0.527 0.000 1.251 116 I HN 0.372 nan 8.210 nan 0.000 0.424 117 Y N 2.707 122.938 120.300 -0.115 0.000 2.545 117 Y HA 0.416 4.966 4.550 -0.000 0.000 0.348 117 Y C 0.301 176.251 175.900 0.083 0.000 1.002 117 Y CA -1.007 57.061 58.100 -0.054 0.000 1.039 117 Y CB 1.736 40.151 38.460 -0.076 0.000 1.271 117 Y HN 0.517 nan 8.280 nan 0.000 0.467 118 E N 1.980 122.310 120.200 0.217 0.000 2.242 118 E HA 0.556 4.906 4.350 -0.000 0.000 0.275 118 E C -1.190 175.471 176.600 0.103 0.000 1.002 118 E CA -0.681 55.780 56.400 0.102 0.000 0.841 118 E CB 1.826 31.583 29.700 0.094 0.000 1.109 118 E HN 0.526 nan 8.360 nan 0.000 0.394 119 I N 3.749 124.338 120.570 0.032 0.000 2.312 119 I HA 0.103 4.273 4.170 -0.000 0.000 0.291 119 I C 1.082 177.257 176.117 0.097 0.000 1.031 119 I CA -0.334 61.021 61.300 0.092 0.000 1.293 119 I CB 0.565 38.623 38.000 0.096 0.000 1.403 119 I HN 0.663 nan 8.210 nan 0.000 0.484 120 I N 4.417 125.087 120.570 0.167 0.000 3.645 120 I HA 0.207 4.377 4.170 -0.000 0.000 0.300 120 I C -0.063 176.192 176.117 0.230 0.000 1.260 120 I CA 0.269 61.677 61.300 0.181 0.000 1.365 120 I CB 0.299 38.431 38.000 0.220 0.000 1.077 120 I HN 0.464 nan 8.210 nan 0.000 0.439 121 Y N 1.544 121.890 120.300 0.078 0.000 2.482 121 Y HA 0.731 5.281 4.550 -0.000 0.000 0.334 121 Y C -1.660 174.284 175.900 0.072 0.000 1.091 121 Y CA -1.018 57.117 58.100 0.059 0.000 1.027 121 Y CB 1.710 40.196 38.460 0.042 0.000 1.306 121 Y HN 0.087 nan 8.280 nan 0.000 0.446 122 A N 4.708 127.162 122.820 -0.609 0.000 2.437 122 A HA 0.540 4.860 4.320 -0.000 0.000 0.293 122 A C -1.885 175.345 177.584 -0.590 0.000 1.038 122 A CA -0.717 51.064 52.037 -0.427 0.000 0.708 122 A CB 1.090 20.012 19.000 -0.130 0.000 1.251 122 A HN 0.678 nan 8.150 nan 0.000 0.409 123 N N 2.636 121.102 118.700 -0.390 0.000 2.790 123 N HA 0.444 5.184 4.740 -0.000 0.000 0.256 123 N C -1.244 174.213 175.510 -0.089 0.000 1.409 123 N CA -0.153 52.784 53.050 -0.189 0.000 0.799 123 N CB 0.314 38.788 38.487 -0.021 0.000 1.170 123 N HN 0.522 nan 8.380 nan 0.000 0.507 124 M N 2.544 122.059 119.600 -0.142 0.000 2.259 124 M HA 0.488 4.968 4.480 -0.000 0.000 0.304 124 M C -2.492 173.663 176.300 -0.242 0.000 1.019 124 M CA -1.817 53.374 55.300 -0.180 0.000 0.922 124 M CB 1.864 34.359 32.600 -0.175 0.000 1.600 124 M HN 0.226 nan 8.290 nan 0.000 0.433 125 P HA 0.429 nan 4.420 nan 0.000 0.278 125 P C -0.335 176.774 177.300 -0.319 0.000 1.266 125 P CA -0.636 62.325 63.100 -0.232 0.000 0.807 125 P CB 0.697 32.291 31.700 -0.177 0.000 1.094 126 I N -1.497 118.908 120.570 -0.276 0.000 2.892 126 I HA 0.181 4.351 4.170 -0.000 0.000 0.287 126 I C 0.339 176.299 176.117 -0.261 0.000 1.205 126 I CA -0.229 60.893 61.300 -0.297 0.000 1.409 126 I CB -0.217 37.656 38.000 -0.211 0.000 1.367 126 I HN 0.137 nan 8.210 nan 0.000 0.597 127 N N 2.978 121.507 118.700 -0.285 0.000 2.513 127 N HA 0.385 5.125 4.740 -0.000 0.000 0.274 127 N C -0.388 175.023 175.510 -0.165 0.000 1.189 127 N CA -0.050 52.858 53.050 -0.237 0.000 0.975 127 N CB 1.612 39.917 38.487 -0.304 0.000 1.157 127 N HN 0.874 nan 8.380 nan 0.000 0.465 128 T N -2.239 112.241 114.554 -0.122 0.000 2.923 128 T HA 0.342 4.692 4.350 -0.000 0.000 0.311 128 T C -0.487 174.192 174.700 -0.036 0.000 1.183 128 T CA -1.004 61.060 62.100 -0.059 0.000 1.020 128 T CB 2.237 71.098 68.868 -0.012 0.000 1.165 128 T HN 0.163 nan 8.240 nan 0.000 0.482 129 E N 1.662 121.863 120.200 0.001 0.000 2.345 129 E HA 0.225 4.575 4.350 -0.000 0.000 0.259 129 E C 1.092 177.745 176.600 0.089 0.000 1.117 129 E CA -0.767 55.653 56.400 0.034 0.000 0.913 129 E CB 0.788 30.521 29.700 0.055 0.000 1.057 129 E HN 0.613 nan 8.360 nan 0.000 0.432 130 M N 0.771 120.437 119.600 0.109 0.000 2.346 130 M HA -0.130 4.350 4.480 -0.000 0.000 0.263 130 M C 1.913 178.365 176.300 0.253 0.000 1.064 130 M CA 1.558 56.981 55.300 0.206 0.000 1.083 130 M CB -1.254 31.436 32.600 0.150 0.000 1.399 130 M HN 0.527 nan 8.290 nan 0.000 0.435 131 T N -2.736 111.884 114.554 0.110 0.000 2.995 131 T HA -0.075 4.275 4.350 -0.000 0.000 0.269 131 T C 1.143 175.810 174.700 -0.055 0.000 1.091 131 T CA 1.063 63.173 62.100 0.016 0.000 1.128 131 T CB -0.233 68.644 68.868 0.014 0.000 0.891 131 T HN 0.223 nan 8.240 nan 0.000 0.492 132 D N 1.209 121.616 120.400 0.011 0.000 2.323 132 D HA 0.089 4.729 4.640 -0.000 0.000 0.209 132 D C 1.599 177.882 176.300 -0.028 0.000 0.973 132 D CA 0.343 54.336 54.000 -0.012 0.000 0.874 132 D CB -0.449 40.365 40.800 0.024 0.000 0.930 132 D HN 0.648 nan 8.370 nan 0.000 0.521 133 F N 1.681 121.631 119.950 -0.000 0.000 2.234 133 F HA -0.127 4.400 4.527 -0.000 0.000 0.299 133 F C 2.159 177.968 175.800 0.016 0.000 1.087 133 F CA 1.441 59.444 58.000 0.004 0.000 1.340 133 F CB -1.442 37.560 39.000 0.003 0.000 1.031 133 F HN -0.125 nan 8.300 nan 0.000 0.500 134 T N -0.836 113.316 114.554 -0.671 0.000 2.746 134 T HA -0.080 4.270 4.350 -0.000 0.000 0.267 134 T C 2.170 176.789 174.700 -0.135 0.000 1.039 134 T CA 1.220 63.065 62.100 -0.426 0.000 1.142 134 T CB -1.199 67.365 68.868 -0.507 0.000 0.866 134 T HN 0.409 nan 8.240 nan 0.000 0.444 135 A N 1.022 123.771 122.820 -0.120 0.000 1.930 135 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 135 A C 2.622 180.208 177.584 0.003 0.000 1.175 135 A CA 1.215 53.224 52.037 -0.046 0.000 0.627 135 A CB -0.982 17.989 19.000 -0.048 0.000 0.815 135 A HN 0.393 nan 8.150 nan 0.000 0.443 136 V N -0.388 119.538 119.914 0.021 0.000 2.295 136 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 136 V C 2.577 178.721 176.094 0.084 0.000 1.049 136 V CA 2.034 64.361 62.300 0.046 0.000 1.024 136 V CB -0.836 31.022 31.823 0.058 0.000 0.648 136 V HN 0.363 nan 8.190 nan 0.000 0.447 137 V N 0.934 120.932 119.914 0.140 0.000 2.287 137 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 137 V C 2.666 178.927 176.094 0.279 0.000 1.053 137 V CA 2.328 64.773 62.300 0.243 0.000 1.027 137 V CB -1.494 30.498 31.823 0.282 0.000 0.646 137 V HN 0.622 nan 8.190 nan 0.000 0.447 138 G N -0.714 108.176 108.800 0.151 0.000 2.446 138 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.217 138 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.217 138 G C 1.676 176.650 174.900 0.125 0.000 1.168 138 G CA 1.199 46.370 45.100 0.119 0.000 0.771 138 G HN 0.482 nan 8.290 nan 0.000 0.551 139 K N 0.183 120.630 120.400 0.079 0.000 2.057 139 K HA -0.061 4.259 4.320 -0.000 0.000 0.206 139 K C 2.484 179.108 176.600 0.040 0.000 1.050 139 K CA 0.933 57.248 56.287 0.047 0.000 0.935 139 K CB -0.038 32.474 32.500 0.019 0.000 0.715 139 K HN 0.045 nan 8.250 nan 0.000 0.439 140 K N 0.110 120.528 120.400 0.030 0.000 2.097 140 K HA -0.113 4.206 4.320 -0.000 0.000 0.205 140 K C 2.046 178.597 176.600 -0.081 0.000 1.050 140 K CA 1.242 57.495 56.287 -0.055 0.000 0.938 140 K CB -0.396 32.031 32.500 -0.122 0.000 0.718 140 K HN 0.154 nan 8.250 nan 0.000 0.442 141 F N 1.423 121.372 119.950 -0.001 0.000 2.186 141 F HA -0.103 4.424 4.527 -0.000 0.000 0.299 141 F C 2.439 178.237 175.800 -0.004 0.000 1.090 141 F CA 1.102 59.102 58.000 -0.001 0.000 1.307 141 F CB -0.530 38.472 39.000 0.003 0.000 1.019 141 F HN 0.002 nan 8.300 nan 0.000 0.489 142 A N 0.223 123.143 122.820 0.166 0.000 2.019 142 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 142 A C 1.915 179.528 177.584 0.048 0.000 1.164 142 A CA 1.822 53.913 52.037 0.089 0.000 0.644 142 A CB -0.842 18.194 19.000 0.060 0.000 0.805 142 A HN 0.585 nan 8.150 nan 0.000 0.449 143 E N -1.526 118.688 120.200 0.024 0.000 2.481 143 E HA 0.357 4.707 4.350 -0.000 0.000 0.198 143 E C 0.872 177.461 176.600 -0.017 0.000 1.027 143 E CA 0.368 56.767 56.400 -0.002 0.000 0.900 143 E CB -0.378 29.312 29.700 -0.015 0.000 0.993 143 E HN 0.742 nan 8.360 nan 0.000 0.482 144 G N 1.993 110.783 108.800 -0.015 0.000 2.176 144 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.252 144 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.252 144 G C 0.128 174.973 174.900 -0.093 0.000 1.024 144 G CA 0.518 45.597 45.100 -0.035 0.000 0.755 144 G HN 0.292 nan 8.290 nan 0.000 0.507 145 K N 0.089 120.400 120.400 -0.148 0.000 3.237 145 K HA 0.235 4.555 4.320 -0.000 0.000 0.197 145 K C -1.385 175.051 176.600 -0.274 0.000 1.133 145 K CA -1.135 55.053 56.287 -0.165 0.000 0.944 145 K CB 1.579 34.011 32.500 -0.113 0.000 0.952 145 K HN 0.175 nan 8.250 nan 0.000 0.515 146 P HA -0.161 nan 4.420 nan 0.000 0.222 146 P C 1.044 178.160 177.300 -0.307 0.000 1.147 146 P CA 0.636 63.360 63.100 -0.626 0.000 0.790 146 P CB 0.324 31.516 31.700 -0.847 0.000 0.780 147 L N 0.465 121.569 121.223 -0.199 0.000 2.353 147 L HA -0.093 4.247 4.340 -0.000 0.000 0.220 147 L C 1.194 177.999 176.870 -0.107 0.000 1.133 147 L CA 1.803 56.569 54.840 -0.122 0.000 0.798 147 L CB -1.505 40.499 42.059 -0.091 0.000 0.922 147 L HN -0.113 nan 8.230 nan 0.000 0.445 148 D N -1.305 119.020 120.400 -0.125 0.000 2.328 148 D HA 0.153 4.793 4.640 -0.000 0.000 0.221 148 D C 0.678 176.924 176.300 -0.091 0.000 1.072 148 D CA 0.125 54.065 54.000 -0.100 0.000 0.850 148 D CB 0.129 40.871 40.800 -0.097 0.000 0.922 148 D HN 0.194 nan 8.370 nan 0.000 0.516 149 I N 3.595 124.106 120.570 -0.098 0.000 2.505 149 I HA 0.097 4.267 4.170 -0.000 0.000 0.287 149 I C -1.650 174.442 176.117 -0.041 0.000 1.104 149 I CA -1.296 59.970 61.300 -0.055 0.000 1.387 149 I CB 0.460 38.438 38.000 -0.036 0.000 1.404 149 I HN -0.160 nan 8.210 nan 0.000 0.528 150 P HA 0.217 nan 4.420 nan 0.000 0.278 150 P C -0.342 176.937 177.300 -0.035 0.000 1.266 150 P CA -0.422 62.650 63.100 -0.047 0.000 0.807 150 P CB 0.964 32.622 31.700 -0.069 0.000 1.094 151 V N -1.417 118.473 119.914 -0.040 0.000 3.432 151 V HA 0.122 4.242 4.120 -0.000 0.000 0.304 151 V C 0.584 176.644 176.094 -0.057 0.000 1.107 151 V CA -0.241 62.033 62.300 -0.043 0.000 1.153 151 V CB -0.630 31.171 31.823 -0.036 0.000 1.072 151 V HN 0.276 nan 8.190 nan 0.000 0.485 152 I N 2.629 123.162 120.570 -0.062 0.000 2.291 152 I HA 0.256 4.426 4.170 -0.000 0.000 0.292 152 I C 0.501 176.577 176.117 -0.069 0.000 1.064 152 I CA 0.507 61.773 61.300 -0.057 0.000 1.269 152 I CB 1.033 38.997 38.000 -0.060 0.000 1.418 152 I HN 0.760 nan 8.210 nan 0.000 0.485 153 S N 6.912 122.557 115.700 -0.092 0.000 2.528 153 S HA 0.303 4.773 4.470 -0.000 0.000 0.303 153 S C -0.212 174.311 174.600 -0.127 0.000 1.123 153 S CA -0.683 57.447 58.200 -0.115 0.000 1.138 153 S CB 0.268 63.375 63.200 -0.155 0.000 0.984 153 S HN 0.540 nan 8.310 nan 0.000 0.474 154 Q N 5.604 125.343 119.800 -0.101 0.000 2.304 154 Q HA 0.328 4.668 4.340 -0.000 0.000 0.260 154 Q C -2.084 173.806 176.000 -0.184 0.000 0.965 154 Q CA -1.786 53.950 55.803 -0.111 0.000 0.898 154 Q CB 0.907 29.615 28.738 -0.050 0.000 1.196 154 Q HN 0.512 nan 8.270 nan 0.000 0.402 155 P HA -0.023 nan 4.420 nan 0.000 0.276 155 P C -1.080 175.942 177.300 -0.464 0.000 1.261 155 P CA -0.228 62.494 63.100 -0.630 0.000 0.800 155 P CB 0.449 31.392 31.700 -1.262 0.000 1.066 156 Y N -1.372 118.908 120.300 -0.033 0.000 3.091 156 Y HA -0.150 4.400 4.550 -0.000 0.000 0.189 156 Y C 1.344 177.246 175.900 0.004 0.000 1.520 156 Y CA 0.248 58.341 58.100 -0.012 0.000 1.121 156 Y CB -2.748 35.715 38.460 0.005 0.000 1.411 156 Y HN 0.851 nan 8.280 nan 0.000 0.459 157 G N -0.041 108.812 108.800 0.088 0.000 2.143 157 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.249 157 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.249 157 G C 0.493 175.425 174.900 0.053 0.000 0.981 157 G CA 0.296 45.440 45.100 0.073 0.000 0.665 157 G HN 0.530 nan 8.290 nan 0.000 0.528 158 K N 0.084 120.502 120.400 0.030 0.000 2.576 158 K HA 0.268 4.588 4.320 -0.000 0.000 0.209 158 K C 1.034 177.641 176.600 0.012 0.000 1.049 158 K CA 0.204 56.505 56.287 0.024 0.000 1.140 158 K CB 0.407 32.920 32.500 0.022 0.000 0.871 158 K HN 0.762 nan 8.250 nan 0.000 0.479 159 R N -1.530 118.981 120.500 0.019 0.000 2.762 159 R HA 0.499 4.839 4.340 -0.000 0.000 0.271 159 R C -1.216 175.117 176.300 0.055 0.000 1.038 159 R CA -0.944 55.175 56.100 0.032 0.000 0.906 159 R CB 0.916 31.217 30.300 0.003 0.000 1.259 159 R HN -0.090 nan 8.270 nan 0.000 0.457 160 V N -1.695 118.270 119.914 0.085 0.000 3.040 160 V HA 0.814 4.934 4.120 -0.000 0.000 0.312 160 V C -0.802 175.366 176.094 0.123 0.000 1.115 160 V CA -0.917 61.444 62.300 0.101 0.000 0.998 160 V CB 2.076 33.957 31.823 0.096 0.000 1.042 160 V HN 0.535 nan 8.190 nan 0.000 0.433 161 V N 1.713 121.684 119.914 0.094 0.000 2.540 161 V HA 0.837 4.957 4.120 -0.000 0.000 0.302 161 V C 0.489 176.618 176.094 0.058 0.000 1.035 161 V CA -0.109 62.202 62.300 0.017 0.000 0.873 161 V CB 1.700 33.453 31.823 -0.117 0.000 0.992 161 V HN 1.393 nan 8.190 nan 0.000 0.428 162 A N 4.651 127.547 122.820 0.126 0.000 2.269 162 A HA 0.707 5.027 4.320 -0.000 0.000 0.302 162 A C -0.922 176.734 177.584 0.121 0.000 1.266 162 A CA -0.191 51.929 52.037 0.139 0.000 0.894 162 A CB 0.013 19.153 19.000 0.233 0.000 1.147 162 A HN 0.815 nan 8.150 nan 0.000 0.537 163 F N 3.790 123.723 119.950 -0.028 0.000 2.325 163 F HA 0.585 5.112 4.527 -0.000 0.000 0.369 163 F C 0.276 176.133 175.800 0.094 0.000 1.095 163 F CA -0.509 57.502 58.000 0.019 0.000 1.082 163 F CB 0.783 39.777 39.000 -0.010 0.000 1.289 163 F HN 0.622 nan 8.300 nan 0.000 0.462 164 A N 5.836 128.670 122.820 0.024 0.000 2.256 164 A HA 0.438 4.758 4.320 -0.000 0.000 0.317 164 A C -0.437 177.205 177.584 0.095 0.000 1.318 164 A CA -0.597 51.511 52.037 0.118 0.000 0.894 164 A CB 0.224 19.386 19.000 0.270 0.000 1.165 164 A HN 0.782 nan 8.150 nan 0.000 0.525 165 E N 1.605 121.854 120.200 0.083 0.000 2.313 165 E HA 0.428 4.778 4.350 -0.000 0.000 0.276 165 E C -1.118 175.502 176.600 0.033 0.000 1.031 165 E CA 0.001 56.498 56.400 0.161 0.000 0.857 165 E CB 0.718 30.630 29.700 0.352 0.000 1.040 165 E HN 0.771 nan 8.360 nan 0.000 0.408 166 H N -0.190 118.996 119.070 0.195 0.000 2.806 166 H HA 0.337 4.893 4.556 -0.000 0.000 0.367 166 H C -0.899 174.513 175.328 0.140 0.000 1.136 166 H CA -0.723 55.407 56.048 0.136 0.000 1.178 166 H CB 1.829 31.623 29.762 0.054 0.000 1.718 166 H HN 0.452 nan 8.280 nan 0.000 0.540 167 S N 1.675 117.518 115.700 0.237 0.000 2.542 167 S HA 0.778 5.247 4.470 -0.000 0.000 0.293 167 S C -1.178 173.465 174.600 0.072 0.000 1.089 167 S CA -0.703 57.589 58.200 0.152 0.000 0.961 167 S CB 1.560 64.854 63.200 0.155 0.000 1.062 167 S HN 0.333 nan 8.310 nan 0.000 0.483 168 V N 3.293 123.225 119.914 0.031 0.000 2.604 168 V HA 0.441 4.561 4.120 -0.000 0.000 0.305 168 V C -0.012 176.102 176.094 0.033 0.000 1.043 168 V CA -0.994 61.305 62.300 -0.003 0.000 0.888 168 V CB 1.689 33.480 31.823 -0.054 0.000 0.995 168 V HN 0.969 nan 8.190 nan 0.000 0.429 169 I N 6.336 126.928 120.570 0.036 0.000 2.741 169 I HA 0.057 4.227 4.170 -0.000 0.000 0.288 169 I C -2.047 174.092 176.117 0.035 0.000 1.192 169 I CA -0.969 60.352 61.300 0.034 0.000 1.426 169 I CB 0.489 38.509 38.000 0.033 0.000 1.367 169 I HN 0.426 nan 8.210 nan 0.000 0.563 170 P HA 0.002 nan 4.420 nan 0.000 0.261 170 P C 0.783 178.101 177.300 0.029 0.000 1.183 170 P CA 0.782 63.897 63.100 0.025 0.000 0.761 170 P CB 0.552 32.259 31.700 0.013 0.000 0.785 171 G N 3.117 111.940 108.800 0.038 0.000 2.213 171 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.236 171 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.236 171 G C 0.778 175.708 174.900 0.049 0.000 0.991 171 G CA -0.245 44.879 45.100 0.039 0.000 0.629 171 G HN 0.531 nan 8.290 nan 0.000 0.517 172 K N 0.257 120.693 120.400 0.060 0.000 2.399 172 K HA 0.273 4.593 4.320 -0.000 0.000 0.204 172 K C 1.495 178.163 176.600 0.113 0.000 1.023 172 K CA 0.318 56.648 56.287 0.072 0.000 1.127 172 K CB 0.541 33.079 32.500 0.064 0.000 0.856 172 K HN 0.363 nan 8.250 nan 0.000 0.514 173 E N 1.489 121.768 120.200 0.131 0.000 2.058 173 E HA -0.199 4.151 4.350 -0.000 0.000 0.194 173 E C 1.523 178.240 176.600 0.196 0.000 0.997 173 E CA 1.554 58.080 56.400 0.209 0.000 0.801 173 E CB 0.045 29.876 29.700 0.218 0.000 0.746 173 E HN 0.051 nan 8.360 nan 0.000 0.450 174 K N 0.443 120.918 120.400 0.126 0.000 2.057 174 K HA -0.148 4.172 4.320 -0.000 0.000 0.207 174 K C 2.133 178.764 176.600 0.052 0.000 1.049 174 K CA 1.285 57.624 56.287 0.087 0.000 0.931 174 K CB -0.148 32.388 32.500 0.061 0.000 0.714 174 K HN 0.120 nan 8.250 nan 0.000 0.440 175 Q N -0.369 119.462 119.800 0.052 0.000 2.096 175 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 175 Q C 1.989 177.984 176.000 -0.008 0.000 0.982 175 Q CA 1.675 57.488 55.803 0.017 0.000 0.850 175 Q CB -0.187 28.566 28.738 0.025 0.000 0.901 175 Q HN 0.346 nan 8.270 nan 0.000 0.422 176 F N 1.468 121.354 119.950 -0.107 0.000 2.075 176 F HA -0.182 4.345 4.527 -0.000 0.000 0.297 176 F C 1.860 177.512 175.800 -0.247 0.000 1.113 176 F CA 2.060 59.939 58.000 -0.200 0.000 1.218 176 F CB -0.155 38.681 39.000 -0.274 0.000 0.984 176 F HN 0.129 nan 8.300 nan 0.000 0.472 177 E N -0.014 120.093 120.200 -0.154 0.000 2.058 177 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 177 E C 1.867 178.315 176.600 -0.254 0.000 0.997 177 E CA 1.559 57.831 56.400 -0.213 0.000 0.801 177 E CB -0.318 29.402 29.700 0.033 0.000 0.746 177 E HN 0.469 nan 8.360 nan 0.000 0.450 178 D N 0.223 120.525 120.400 -0.165 0.000 2.117 178 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 178 D C 1.850 178.023 176.300 -0.212 0.000 0.982 178 D CA 1.277 55.189 54.000 -0.146 0.000 0.828 178 D CB -0.210 40.540 40.800 -0.083 0.000 0.967 178 D HN 0.173 nan 8.370 nan 0.000 0.464 179 A N 0.502 123.164 122.820 -0.263 0.000 1.897 179 A HA -0.086 4.234 4.320 -0.000 0.000 0.215 179 A C 2.184 179.557 177.584 -0.351 0.000 1.181 179 A CA 0.633 52.509 52.037 -0.267 0.000 0.620 179 A CB -0.485 18.364 19.000 -0.253 0.000 0.821 179 A HN 0.174 nan 8.150 nan 0.000 0.443 180 I N -0.476 119.755 120.570 -0.565 0.000 2.439 180 I HA -0.117 4.053 4.170 -0.000 0.000 0.251 180 I C 2.212 178.057 176.117 -0.455 0.000 1.139 180 I CA 1.025 61.978 61.300 -0.580 0.000 1.438 180 I CB -0.040 37.366 38.000 -0.990 0.000 1.085 180 I HN 0.097 nan 8.210 nan 0.000 0.427 181 V N 0.677 120.310 119.914 -0.470 0.000 2.358 181 V HA -0.232 3.888 4.120 -0.000 0.000 0.246 181 V C 2.635 178.502 176.094 -0.379 0.000 1.047 181 V CA 1.765 63.721 62.300 -0.573 0.000 1.035 181 V CB -0.732 30.836 31.823 -0.426 0.000 0.658 181 V HN 0.356 nan 8.190 nan 0.000 0.452 182 R N -0.353 120.000 120.500 -0.245 0.000 2.091 182 R HA -0.162 4.178 4.340 -0.000 0.000 0.238 182 R C 2.402 178.621 176.300 -0.135 0.000 1.136 182 R CA 1.993 58.000 56.100 -0.156 0.000 0.959 182 R CB -0.691 29.537 30.300 -0.121 0.000 0.856 182 R HN 0.503 nan 8.270 nan 0.000 0.437 183 T N 1.528 115.995 114.554 -0.144 0.000 2.708 183 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 183 T C 1.856 176.508 174.700 -0.080 0.000 1.037 183 T CA 1.110 63.167 62.100 -0.072 0.000 1.146 183 T CB -0.123 68.737 68.868 -0.013 0.000 0.865 183 T HN 0.147 nan 8.240 nan 0.000 0.435 184 L N 0.687 121.821 121.223 -0.148 0.000 2.156 184 L HA -0.012 4.328 4.340 -0.000 0.000 0.208 184 L C 2.808 179.620 176.870 -0.096 0.000 1.095 184 L CA 0.911 55.694 54.840 -0.094 0.000 0.770 184 L CB -0.437 41.535 42.059 -0.145 0.000 0.914 184 L HN 0.180 nan 8.230 nan 0.000 0.439 185 E N -0.036 120.094 120.200 -0.116 0.000 2.150 185 E HA -0.179 4.171 4.350 -0.000 0.000 0.193 185 E C 2.186 178.732 176.600 -0.089 0.000 0.985 185 E CA 1.236 57.600 56.400 -0.058 0.000 0.814 185 E CB -0.044 29.634 29.700 -0.037 0.000 0.752 185 E HN 0.561 nan 8.360 nan 0.000 0.466 186 M N -0.209 119.344 119.600 -0.079 0.000 2.287 186 M HA -0.073 4.407 4.480 -0.000 0.000 0.266 186 M C 2.157 178.406 176.300 -0.085 0.000 1.079 186 M CA 0.454 55.725 55.300 -0.048 0.000 1.146 186 M CB -0.065 32.537 32.600 0.004 0.000 1.374 186 M HN 0.034 nan 8.290 nan 0.000 0.435 187 L N 1.637 122.787 121.223 -0.122 0.000 2.191 187 L HA -0.176 4.164 4.340 -0.000 0.000 0.212 187 L C 2.302 178.876 176.870 -0.494 0.000 1.103 187 L CA 1.759 56.518 54.840 -0.136 0.000 0.769 187 L CB -0.606 41.448 42.059 -0.009 0.000 0.908 187 L HN 0.289 nan 8.230 nan 0.000 0.438 188 K N -1.087 118.828 120.400 -0.808 0.000 2.442 188 K HA -0.166 4.153 4.320 -0.000 0.000 0.198 188 K C 1.647 177.914 176.600 -0.555 0.000 1.042 188 K CA 1.125 56.600 56.287 -1.354 0.000 0.958 188 K CB -0.266 31.707 32.500 -0.879 0.000 0.766 188 K HN 0.280 nan 8.250 nan 0.000 0.474 189 K N 0.819 121.053 120.400 -0.276 0.000 2.366 189 K HA 0.082 4.402 4.320 -0.000 0.000 0.198 189 K C 0.633 177.213 176.600 -0.032 0.000 1.044 189 K CA 0.305 56.526 56.287 -0.111 0.000 0.973 189 K CB 0.101 32.558 32.500 -0.071 0.000 0.767 189 K HN 0.262 nan 8.250 nan 0.000 0.475 190 A N 3.026 125.862 122.820 0.027 0.000 2.462 190 A HA 0.181 4.501 4.320 -0.000 0.000 0.243 190 A C -2.314 175.423 177.584 0.255 0.000 1.076 190 A CA -1.181 50.965 52.037 0.182 0.000 0.773 190 A CB -0.187 19.046 19.000 0.389 0.000 1.010 190 A HN -0.042 nan 8.150 nan 0.000 0.493 191 P HA 0.306 nan 4.420 nan 0.000 0.268 191 P C 0.955 178.452 177.300 0.329 0.000 1.205 191 P CA 1.531 64.745 63.100 0.190 0.000 0.771 191 P CB 0.688 32.451 31.700 0.104 0.000 0.858 192 G N 1.821 110.781 108.800 0.266 0.000 2.179 192 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.260 192 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.260 192 G C -0.019 175.076 174.900 0.324 0.000 0.977 192 G CA -0.369 44.910 45.100 0.297 0.000 0.641 192 G HN 0.559 nan 8.290 nan 0.000 0.533 193 F N 1.288 121.272 119.950 0.057 0.000 2.504 193 F HA 0.562 5.089 4.527 -0.000 0.000 0.369 193 F C 1.198 176.821 175.800 -0.295 0.000 1.082 193 F CA -0.255 57.495 58.000 -0.418 0.000 1.216 193 F CB 0.408 39.190 39.000 -0.364 0.000 1.108 193 F HN -0.043 nan 8.300 nan 0.000 0.554 194 L N 5.995 126.658 121.223 -0.933 0.000 2.808 194 L HA 0.474 4.814 4.340 -0.000 0.000 0.246 194 L C 0.607 177.065 176.870 -0.687 0.000 1.153 194 L CA 0.194 54.688 54.840 -0.575 0.000 0.956 194 L CB -0.396 41.458 42.059 -0.343 0.000 1.270 194 L HN 0.936 nan 8.230 nan 0.000 0.528 195 G N 0.230 108.223 108.800 -1.344 0.000 2.334 195 G HA2 0.411 4.371 3.960 -0.000 0.000 0.566 195 G HA3 0.411 4.371 3.960 -0.000 0.000 0.566 195 G C -1.791 172.751 174.900 -0.596 0.000 1.413 195 G CA -0.264 44.407 45.100 -0.716 0.000 0.993 195 G HN 0.210 nan 8.290 nan 0.000 0.642 196 A N 0.079 122.871 122.820 -0.045 0.000 2.594 196 A HA 1.069 5.389 4.320 -0.000 0.000 0.295 196 A C -0.368 177.363 177.584 0.245 0.000 1.071 196 A CA 0.236 52.377 52.037 0.173 0.000 0.685 196 A CB 1.662 20.877 19.000 0.358 0.000 1.285 196 A HN 2.393 nan 8.150 nan 0.000 0.405 197 M N 0.154 119.926 119.600 0.286 0.000 2.520 197 M HA 0.786 5.266 4.480 -0.000 0.000 0.283 197 M C -1.859 174.617 176.300 0.293 0.000 1.237 197 M CA -0.869 54.595 55.300 0.274 0.000 0.885 197 M CB 2.016 34.713 32.600 0.162 0.000 1.727 197 M HN 0.304 nan 8.290 nan 0.000 0.468 198 V N 3.068 123.164 119.914 0.304 0.000 2.378 198 V HA 0.493 4.613 4.120 -0.000 0.000 0.288 198 V C -0.809 175.425 176.094 0.235 0.000 1.016 198 V CA -0.600 61.853 62.300 0.255 0.000 0.840 198 V CB 1.454 33.417 31.823 0.234 0.000 0.994 198 V HN 0.656 nan 8.190 nan 0.000 0.431 199 L N 4.922 126.252 121.223 0.177 0.000 2.307 199 L HA 0.571 4.911 4.340 -0.000 0.000 0.282 199 L C -0.015 177.032 176.870 0.295 0.000 1.051 199 L CA -0.146 54.773 54.840 0.132 0.000 0.804 199 L CB 1.312 43.232 42.059 -0.232 0.000 1.197 199 L HN 0.614 nan 8.230 nan 0.000 0.431 200 K N 2.841 123.419 120.400 0.296 0.000 2.413 200 K HA 0.300 4.620 4.320 -0.000 0.000 0.257 200 K C -0.434 176.191 176.600 0.041 0.000 0.946 200 K CA -0.559 55.779 56.287 0.083 0.000 0.823 200 K CB 1.198 33.747 32.500 0.081 0.000 1.109 200 K HN 0.657 nan 8.250 nan 0.000 0.427 201 E N 4.804 124.931 120.200 -0.122 0.000 2.376 201 E HA 0.002 4.352 4.350 -0.000 0.000 0.266 201 E C 0.590 176.983 176.600 -0.346 0.000 1.009 201 E CA 0.006 56.153 56.400 -0.422 0.000 0.902 201 E CB 0.495 29.939 29.700 -0.427 0.000 0.972 201 E HN 0.715 nan 8.360 nan 0.000 0.439 202 I N 1.149 121.474 120.570 -0.408 0.000 4.181 202 I HA 0.495 4.665 4.170 -0.000 0.000 0.331 202 I C 0.636 176.485 176.117 -0.447 0.000 1.312 202 I CA -0.005 61.075 61.300 -0.367 0.000 1.146 202 I CB 0.784 38.568 38.000 -0.360 0.000 1.074 202 I HN 0.535 nan 8.210 nan 0.000 0.402 203 G N 0.584 109.087 108.800 -0.495 0.000 2.333 203 G HA2 0.412 4.372 3.960 -0.000 0.000 0.288 203 G HA3 0.412 4.372 3.960 -0.000 0.000 0.288 203 G C -1.835 172.775 174.900 -0.483 0.000 1.286 203 G CA -0.287 44.546 45.100 -0.445 0.000 0.865 203 G HN -0.040 nan 8.290 nan 0.000 0.506 204 V N 0.200 119.874 119.914 -0.399 0.000 2.686 204 V HA 0.654 4.774 4.120 -0.000 0.000 0.306 204 V C 0.295 176.179 176.094 -0.350 0.000 1.065 204 V CA -0.507 61.506 62.300 -0.478 0.000 0.894 204 V CB 1.724 33.190 31.823 -0.594 0.000 1.004 204 V HN 1.106 nan 8.190 nan 0.000 0.424 205 S N 3.138 118.581 115.700 -0.429 0.000 2.414 205 S HA 0.300 4.770 4.470 -0.000 0.000 0.290 205 S C 1.456 175.823 174.600 -0.390 0.000 1.160 205 S CA 0.222 58.206 58.200 -0.360 0.000 1.069 205 S CB 0.595 63.618 63.200 -0.295 0.000 1.012 205 S HN 1.063 nan 8.310 nan 0.000 0.510 206 G N 4.941 113.445 108.800 -0.493 0.000 2.422 206 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.218 206 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.218 206 G C 1.221 175.774 174.900 -0.579 0.000 1.146 206 G CA 0.807 45.549 45.100 -0.596 0.000 0.769 206 G HN 0.760 nan 8.290 nan 0.000 0.547 207 I N 0.812 121.042 120.570 -0.567 0.000 2.252 207 I HA 0.006 4.176 4.170 -0.000 0.000 0.245 207 I C 2.759 178.663 176.117 -0.355 0.000 1.102 207 I CA 1.374 62.345 61.300 -0.548 0.000 1.385 207 I CB -0.215 37.468 38.000 -0.528 0.000 1.064 207 I HN 0.184 nan 8.210 nan 0.000 0.414 208 G N -0.664 107.875 108.800 -0.436 0.000 2.443 208 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.219 208 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.219 208 G C 1.464 176.306 174.900 -0.096 0.000 1.131 208 G CA 0.853 45.791 45.100 -0.270 0.000 0.775 208 G HN 0.465 nan 8.290 nan 0.000 0.547 209 S N 0.752 116.348 115.700 -0.173 0.000 2.605 209 S HA 0.204 4.674 4.470 -0.000 0.000 0.217 209 S C 1.075 175.656 174.600 -0.031 0.000 0.958 209 S CA -0.155 58.000 58.200 -0.075 0.000 0.919 209 S CB -0.024 63.134 63.200 -0.070 0.000 0.780 209 S HN 0.309 nan 8.310 nan 0.000 0.507 210 M N 1.044 120.593 119.600 -0.086 0.000 2.302 210 M HA -0.161 4.319 4.480 -0.000 0.000 0.200 210 M C -0.786 175.392 176.300 -0.203 0.000 0.366 210 M CA 0.849 56.129 55.300 -0.033 0.000 0.440 210 M CB -1.849 30.931 32.600 0.300 0.000 1.475 210 M HN 0.310 nan 8.290 nan 0.000 0.905 211 Q N 0.345 119.855 119.800 -0.483 0.000 2.462 211 Q HA 0.610 4.950 4.340 -0.000 0.000 0.247 211 Q C -0.476 175.259 176.000 -0.442 0.000 1.044 211 Q CA 0.110 55.787 55.803 -0.210 0.000 0.803 211 Q CB 0.599 29.384 28.738 0.078 0.000 1.190 211 Q HN 0.276 nan 8.270 nan 0.000 0.507 212 F N -0.759 119.253 119.950 0.103 0.000 2.525 212 F HA 0.667 5.194 4.527 -0.000 0.000 0.346 212 F C 1.441 177.278 175.800 0.063 0.000 1.072 212 F CA -0.732 57.295 58.000 0.045 0.000 1.033 212 F CB 0.450 39.485 39.000 0.059 0.000 1.324 212 F HN 0.397 nan 8.300 nan 0.000 0.491 213 G N -0.284 108.666 108.800 0.250 0.000 2.553 213 G HA2 0.385 4.345 3.960 -0.000 0.000 0.278 213 G HA3 0.385 4.345 3.960 -0.000 0.000 0.278 213 G C 0.887 175.876 174.900 0.149 0.000 1.349 213 G CA -0.078 45.110 45.100 0.145 0.000 1.037 213 G HN 0.832 nan 8.290 nan 0.000 0.508 214 A N -0.574 122.297 122.820 0.085 0.000 1.892 214 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 214 A C 2.244 179.953 177.584 0.208 0.000 1.188 214 A CA 2.379 54.469 52.037 0.089 0.000 0.631 214 A CB -0.616 18.457 19.000 0.121 0.000 0.822 214 A HN 0.670 nan 8.150 nan 0.000 0.447 215 K N -0.834 119.673 120.400 0.179 0.000 2.009 215 K HA -0.137 4.183 4.320 -0.000 0.000 0.210 215 K C 2.077 178.731 176.600 0.089 0.000 1.049 215 K CA 1.704 58.082 56.287 0.153 0.000 0.929 215 K CB -0.652 31.886 32.500 0.064 0.000 0.714 215 K HN 0.373 nan 8.250 nan 0.000 0.440 216 G N 0.425 109.236 108.800 0.018 0.000 2.408 216 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 216 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 216 G C 1.351 176.262 174.900 0.019 0.000 1.150 216 G CA 0.617 45.593 45.100 -0.207 0.000 0.776 216 G HN 0.438 nan 8.290 nan 0.000 0.542 217 F N 1.242 121.223 119.950 0.052 0.000 2.095 217 F HA -0.121 4.406 4.527 -0.000 0.000 0.298 217 F C 2.702 178.475 175.800 -0.046 0.000 1.104 217 F CA 1.913 59.930 58.000 0.030 0.000 1.232 217 F CB -0.192 38.760 39.000 -0.079 0.000 0.987 217 F HN 0.182 nan 8.300 nan 0.000 0.475 218 H N 0.197 119.346 119.070 0.132 0.000 2.387 218 H HA -0.122 4.434 4.556 -0.000 0.000 0.299 218 H C 2.199 177.465 175.328 -0.103 0.000 1.090 218 H CA 1.824 57.859 56.048 -0.021 0.000 1.332 218 H CB -0.576 29.228 29.762 0.069 0.000 1.386 218 H HN 0.502 nan 8.280 nan 0.000 0.516 219 Q N 0.119 119.921 119.800 0.003 0.000 2.084 219 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 219 Q C 2.615 178.526 176.000 -0.149 0.000 0.978 219 Q CA 1.287 57.023 55.803 -0.112 0.000 0.844 219 Q CB 0.045 28.658 28.738 -0.209 0.000 0.898 219 Q HN 0.179 nan 8.270 nan 0.000 0.426 220 V N 1.231 121.073 119.914 -0.120 0.000 2.287 220 V HA -0.268 3.852 4.120 -0.000 0.000 0.248 220 V C 2.168 178.265 176.094 0.005 0.000 1.053 220 V CA 1.625 63.933 62.300 0.014 0.000 1.027 220 V CB -0.506 31.417 31.823 0.166 0.000 0.646 220 V HN 0.375 nan 8.190 nan 0.000 0.447 221 L N -0.520 120.618 121.223 -0.142 0.000 2.201 221 L HA -0.115 4.225 4.340 -0.000 0.000 0.212 221 L C 2.206 179.055 176.870 -0.034 0.000 1.105 221 L CA 1.384 56.149 54.840 -0.126 0.000 0.775 221 L CB -0.453 41.433 42.059 -0.287 0.000 0.913 221 L HN 0.404 nan 8.230 nan 0.000 0.440 222 E N -0.691 119.483 120.200 -0.044 0.000 2.479 222 E HA 0.021 4.371 4.350 -0.000 0.000 0.193 222 E C 0.415 176.982 176.600 -0.055 0.000 1.049 222 E CA -0.326 56.056 56.400 -0.030 0.000 0.870 222 E CB 0.241 29.925 29.700 -0.026 0.000 0.944 222 E HN 0.278 nan 8.360 nan 0.000 0.492 223 N N 1.839 120.478 118.700 -0.102 0.000 2.497 223 N HA 0.017 4.757 4.740 -0.000 0.000 0.271 223 N C -1.608 173.798 175.510 -0.174 0.000 1.142 223 N CA -1.075 51.851 53.050 -0.205 0.000 0.965 223 N CB 1.184 39.429 38.487 -0.403 0.000 1.077 223 N HN -0.030 nan 8.380 nan 0.000 0.462 224 P HA 0.110 nan 4.420 nan 0.000 0.236 224 P C 0.546 177.807 177.300 -0.065 0.000 1.177 224 P CA 0.777 63.842 63.100 -0.060 0.000 0.773 224 P CB 0.598 32.269 31.700 -0.048 0.000 0.878 225 G N -0.219 108.474 108.800 -0.179 0.000 2.255 225 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.196 225 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.196 225 G C 0.682 175.530 174.900 -0.087 0.000 0.998 225 G CA 0.316 45.329 45.100 -0.145 0.000 0.656 225 G HN 0.459 nan 8.290 nan 0.000 0.490 226 S N -0.340 115.321 115.700 -0.064 0.000 2.749 226 S HA 0.699 5.169 4.470 -0.000 0.000 0.246 226 S C 0.112 174.677 174.600 -0.058 0.000 1.023 226 S CA -0.335 57.830 58.200 -0.058 0.000 1.012 226 S CB 0.359 63.520 63.200 -0.065 0.000 0.942 226 S HN 0.443 nan 8.310 nan 0.000 0.531 227 L N 1.770 122.961 121.223 -0.053 0.000 2.381 227 L HA 0.572 4.912 4.340 -0.000 0.000 0.274 227 L C -0.779 175.941 176.870 -0.250 0.000 0.988 227 L CA -0.752 54.017 54.840 -0.118 0.000 0.824 227 L CB 1.959 43.943 42.059 -0.125 0.000 1.263 227 L HN -0.020 nan 8.230 nan 0.000 0.410 228 E N 4.199 124.227 120.200 -0.287 0.000 2.376 228 E HA 0.179 4.529 4.350 -0.000 0.000 0.266 228 E C -2.255 174.065 176.600 -0.467 0.000 1.009 228 E CA -1.171 54.927 56.400 -0.505 0.000 0.902 228 E CB 0.323 29.902 29.700 -0.200 0.000 0.972 228 E HN 0.224 nan 8.360 nan 0.000 0.439 229 P HA -0.036 nan 4.420 nan 0.000 0.269 229 P C -0.576 176.592 177.300 -0.220 0.000 1.215 229 P CA -0.281 62.521 63.100 -0.495 0.000 0.780 229 P CB 0.464 31.680 31.700 -0.806 0.000 0.898 230 D N 3.159 123.391 120.400 -0.279 0.000 2.368 230 D HA -0.007 4.633 4.640 -0.000 0.000 0.268 230 D C -1.246 174.904 176.300 -0.250 0.000 1.298 230 D CA -1.784 52.108 54.000 -0.178 0.000 0.938 230 D CB 0.245 40.960 40.800 -0.141 0.000 1.101 230 D HN 0.193 nan 8.370 nan 0.000 0.509 231 P HA -0.089 nan 4.420 nan 0.000 0.226 231 P C 0.219 177.380 177.300 -0.231 0.000 1.153 231 P CA 0.756 63.575 63.100 -0.468 0.000 0.777 231 P CB 0.197 31.420 31.700 -0.794 0.000 0.794 232 N N -0.374 118.239 118.700 -0.145 0.000 2.461 232 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 232 N C 1.456 176.936 175.510 -0.048 0.000 1.134 232 N CA -0.041 52.953 53.050 -0.094 0.000 0.878 232 N CB -0.461 37.982 38.487 -0.072 0.000 0.972 232 N HN 0.168 nan 8.380 nan 0.000 0.456 233 N N 0.997 119.689 118.700 -0.012 0.000 2.370 233 N HA 0.007 4.747 4.740 -0.000 0.000 0.198 233 N C -0.662 174.938 175.510 0.150 0.000 1.156 233 N CA -0.103 52.981 53.050 0.058 0.000 0.839 233 N CB 0.430 38.937 38.487 0.033 0.000 0.989 233 N HN -0.061 nan 8.380 nan 0.000 0.468 234 V N 2.670 122.622 119.914 0.063 0.000 2.521 234 V HA 0.033 4.153 4.120 -0.000 0.000 0.286 234 V C 1.353 177.361 176.094 -0.143 0.000 1.034 234 V CA 0.130 62.350 62.300 -0.133 0.000 1.045 234 V CB 1.357 32.978 31.823 -0.337 0.000 0.974 234 V HN 0.308 nan 8.190 nan 0.000 0.480 235 M N 4.851 124.389 119.600 -0.103 0.000 2.502 235 M HA 0.220 4.700 4.480 -0.000 0.000 0.243 235 M C 0.026 176.382 176.300 0.093 0.000 1.130 235 M CA 0.629 55.944 55.300 0.026 0.000 1.055 235 M CB -0.679 31.987 32.600 0.111 0.000 1.457 235 M HN 0.786 nan 8.290 nan 0.000 0.488 236 Y N -1.982 118.283 120.300 -0.058 0.000 2.553 236 Y HA 0.701 5.251 4.550 -0.000 0.000 0.347 236 Y C 0.084 175.935 175.900 -0.082 0.000 1.019 236 Y CA -2.048 56.013 58.100 -0.065 0.000 1.032 236 Y CB 0.341 38.758 38.460 -0.071 0.000 1.284 236 Y HN 0.033 nan 8.280 nan 0.000 0.466 237 S N 0.601 116.344 115.700 0.071 0.000 2.632 237 S HA 0.260 4.730 4.470 -0.000 0.000 0.267 237 S C 0.783 175.394 174.600 0.019 0.000 1.276 237 S CA -0.267 57.938 58.200 0.008 0.000 0.998 237 S CB 1.376 64.601 63.200 0.042 0.000 0.953 237 S HN 0.726 nan 8.310 nan 0.000 0.547 238 V N 2.079 121.944 119.914 -0.082 0.000 2.252 238 V HA -0.095 4.024 4.120 -0.000 0.000 0.249 238 V C -0.736 175.192 176.094 -0.276 0.000 1.056 238 V CA 2.085 64.232 62.300 -0.255 0.000 1.022 238 V CB -1.880 29.606 31.823 -0.561 0.000 0.641 238 V HN 0.766 nan 8.190 nan 0.000 0.445 239 P HA -0.098 nan 4.420 nan 0.000 0.223 239 P C 1.450 178.676 177.300 -0.124 0.000 1.151 239 P CA 1.037 64.004 63.100 -0.222 0.000 0.787 239 P CB -0.051 31.559 31.700 -0.151 0.000 0.788 240 E N -0.373 119.795 120.200 -0.055 0.000 2.265 240 E HA -0.089 4.261 4.350 -0.000 0.000 0.196 240 E C 1.594 178.132 176.600 -0.102 0.000 0.996 240 E CA 0.930 57.307 56.400 -0.040 0.000 0.832 240 E CB -0.278 29.439 29.700 0.029 0.000 0.756 240 E HN 0.200 nan 8.360 nan 0.000 0.491 241 A N 1.087 123.835 122.820 -0.120 0.000 2.308 241 A HA 0.040 4.360 4.320 -0.000 0.000 0.217 241 A C 0.814 178.305 177.584 -0.156 0.000 1.216 241 A CA -0.273 51.646 52.037 -0.196 0.000 0.864 241 A CB 0.009 18.880 19.000 -0.214 0.000 0.902 241 A HN -0.046 nan 8.150 nan 0.000 0.499 242 K N 1.193 121.493 120.400 -0.166 0.000 2.484 242 K HA -0.005 4.314 4.320 -0.000 0.000 0.280 242 K C -0.363 176.164 176.600 -0.121 0.000 1.013 242 K CA -0.041 56.142 56.287 -0.174 0.000 1.029 242 K CB 0.020 32.410 32.500 -0.182 0.000 0.902 242 K HN 0.380 nan 8.250 nan 0.000 0.481 243 N N 1.631 120.268 118.700 -0.105 0.000 2.530 243 N HA 0.108 4.848 4.740 -0.000 0.000 0.273 243 N C -1.448 174.016 175.510 -0.076 0.000 1.173 243 N CA 0.212 53.220 53.050 -0.069 0.000 0.967 243 N CB 1.040 39.506 38.487 -0.035 0.000 1.109 243 N HN 0.392 nan 8.380 nan 0.000 0.453 244 T N 3.527 118.047 114.554 -0.057 0.000 2.848 244 T HA 0.411 4.761 4.350 -0.000 0.000 0.285 244 T C -2.500 172.181 174.700 -0.033 0.000 0.995 244 T CA -1.036 61.037 62.100 -0.045 0.000 0.970 244 T CB 1.549 70.394 68.868 -0.039 0.000 0.976 244 T HN 0.399 nan 8.240 nan 0.000 0.441 245 P HA 0.083 nan 4.420 nan 0.000 0.263 245 P C -0.282 177.000 177.300 -0.031 0.000 1.175 245 P CA -0.230 62.862 63.100 -0.012 0.000 0.761 245 P CB 0.393 32.099 31.700 0.010 0.000 0.794 246 Q N 2.549 122.321 119.800 -0.046 0.000 2.286 246 Q HA -0.024 4.316 4.340 -0.000 0.000 0.290 246 Q C -0.501 175.409 176.000 -0.150 0.000 1.049 246 Q CA 0.970 56.693 55.803 -0.133 0.000 0.923 246 Q CB 0.179 28.832 28.738 -0.141 0.000 1.183 246 Q HN 0.334 nan 8.270 nan 0.000 0.383 247 Q N 2.937 122.611 119.800 -0.209 0.000 2.256 247 Q HA 0.451 4.791 4.340 -0.000 0.000 0.257 247 Q C -1.196 174.656 176.000 -0.246 0.000 0.936 247 Q CA -0.475 55.275 55.803 -0.088 0.000 0.903 247 Q CB 1.341 30.100 28.738 0.036 0.000 1.263 247 Q HN 0.636 nan 8.270 nan 0.000 0.440 248 Y N 0.720 121.063 120.300 0.073 0.000 2.545 248 Y HA 0.499 5.049 4.550 -0.000 0.000 0.348 248 Y C -0.425 175.540 175.900 0.108 0.000 1.002 248 Y CA -1.174 56.988 58.100 0.104 0.000 1.039 248 Y CB 1.586 40.064 38.460 0.031 0.000 1.271 248 Y HN 0.393 nan 8.280 nan 0.000 0.467 249 I N 2.960 123.634 120.570 0.174 0.000 2.436 249 I HA 0.324 4.494 4.170 -0.000 0.000 0.289 249 I C -0.847 175.315 176.117 0.074 0.000 1.010 249 I CA -0.926 60.333 61.300 -0.069 0.000 1.098 249 I CB 1.499 39.191 38.000 -0.513 0.000 1.266 249 I HN 0.284 nan 8.210 nan 0.000 0.434 250 V N 6.426 126.427 119.914 0.144 0.000 2.333 250 V HA 0.247 4.367 4.120 -0.000 0.000 0.274 250 V C -0.189 176.015 176.094 0.184 0.000 1.028 250 V CA -0.559 61.853 62.300 0.188 0.000 0.851 250 V CB 0.879 32.832 31.823 0.217 0.000 1.000 250 V HN 0.691 nan 8.190 nan 0.000 0.456 251 H N 4.205 123.339 119.070 0.107 0.000 2.551 251 H HA 0.718 5.274 4.556 -0.000 0.000 0.321 251 H C -1.194 174.212 175.328 0.129 0.000 1.028 251 H CA -0.534 55.596 56.048 0.137 0.000 1.215 251 H CB 1.440 31.316 29.762 0.190 0.000 1.414 251 H HN 0.460 nan 8.280 nan 0.000 0.480 252 V N 5.653 125.630 119.914 0.106 0.000 2.531 252 V HA 0.233 4.353 4.120 -0.000 0.000 0.301 252 V C -0.346 175.612 176.094 -0.227 0.000 1.034 252 V CA -0.897 61.393 62.300 -0.017 0.000 0.865 252 V CB 1.674 33.588 31.823 0.150 0.000 0.995 252 V HN 0.836 nan 8.190 nan 0.000 0.424 253 E N 3.012 122.919 120.200 -0.489 0.000 2.214 253 E HA 0.571 4.921 4.350 -0.000 0.000 0.274 253 E C -1.578 174.556 176.600 -0.777 0.000 0.977 253 E CA -0.501 55.655 56.400 -0.407 0.000 0.827 253 E CB 2.345 31.914 29.700 -0.218 0.000 1.130 253 E HN 0.627 nan 8.360 nan 0.000 0.394 254 W N -0.657 120.581 121.300 -0.103 0.000 3.107 254 W HA 0.408 5.068 4.660 -0.000 0.000 0.331 254 W C 0.656 177.150 176.519 -0.041 0.000 1.204 254 W CA -0.661 56.645 57.345 -0.064 0.000 1.184 254 W CB 1.281 30.726 29.460 -0.025 0.000 1.421 254 W HN 0.654 nan 8.180 nan 0.000 0.544 255 A N 1.587 124.555 122.820 0.247 0.000 1.933 255 A HA -0.049 4.271 4.320 -0.000 0.000 0.218 255 A C 0.389 178.043 177.584 0.117 0.000 1.175 255 A CA 2.262 54.378 52.037 0.131 0.000 0.628 255 A CB -0.777 18.292 19.000 0.115 0.000 0.814 255 A HN 0.716 nan 8.150 nan 0.000 0.444 256 N N -4.861 113.925 118.700 0.143 0.000 3.116 256 N HA 0.231 4.971 4.740 -0.000 0.000 0.244 256 N C 0.202 175.741 175.510 0.049 0.000 1.485 256 N CA 0.089 53.190 53.050 0.084 0.000 0.884 256 N CB 0.048 38.570 38.487 0.059 0.000 1.415 256 N HN -0.048 nan 8.380 nan 0.000 0.524 257 T N -3.953 110.605 114.554 0.008 0.000 2.867 257 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 257 T C 0.653 175.287 174.700 -0.109 0.000 1.057 257 T CA 1.426 63.492 62.100 -0.058 0.000 1.136 257 T CB -0.477 68.360 68.868 -0.053 0.000 0.874 257 T HN 0.454 nan 8.240 nan 0.000 0.466 258 D N 2.126 122.509 120.400 -0.029 0.000 2.117 258 D HA 0.030 4.670 4.640 -0.000 0.000 0.198 258 D C 2.532 178.856 176.300 0.040 0.000 0.982 258 D CA 1.450 55.474 54.000 0.041 0.000 0.828 258 D CB -0.654 40.236 40.800 0.151 0.000 0.967 258 D HN 0.550 nan 8.370 nan 0.000 0.464 259 A N 1.159 123.981 122.820 0.004 0.000 1.908 259 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 259 A C 2.288 179.541 177.584 -0.551 0.000 1.181 259 A CA 1.067 53.075 52.037 -0.049 0.000 0.627 259 A CB -0.855 18.240 19.000 0.160 0.000 0.818 259 A HN 0.283 nan 8.150 nan 0.000 0.445 260 L N -1.197 119.633 121.223 -0.655 0.000 1.976 260 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 260 L C 2.688 179.012 176.870 -0.910 0.000 1.071 260 L CA 2.226 56.322 54.840 -1.239 0.000 0.746 260 L CB -0.257 41.439 42.059 -0.606 0.000 0.890 260 L HN 0.584 nan 8.230 nan 0.000 0.432 261 M N -0.924 118.315 119.600 -0.603 0.000 2.065 261 M HA -0.290 4.190 4.480 -0.000 0.000 0.259 261 M C 2.078 177.981 176.300 -0.662 0.000 1.069 261 M CA 2.205 57.115 55.300 -0.650 0.000 1.110 261 M CB -0.225 31.926 32.600 -0.749 0.000 1.328 261 M HN 0.224 nan 8.290 nan 0.000 0.405 262 F N -0.263 119.494 119.950 -0.321 0.000 2.367 262 F HA 0.101 4.628 4.527 -0.000 0.000 0.298 262 F C 2.440 178.077 175.800 -0.272 0.000 1.094 262 F CA 1.144 59.001 58.000 -0.238 0.000 1.409 262 F CB -1.276 37.625 39.000 -0.166 0.000 1.064 262 F HN 0.254 nan 8.300 nan 0.000 0.528 263 G N 0.016 108.606 108.800 -0.351 0.000 2.424 263 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.214 263 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.214 263 G C 1.676 176.440 174.900 -0.227 0.000 1.202 263 G CA 0.592 45.440 45.100 -0.421 0.000 0.793 263 G HN 0.036 nan 8.290 nan 0.000 0.534 264 M N 1.350 120.698 119.600 -0.419 0.000 2.202 264 M HA -0.023 4.457 4.480 -0.000 0.000 0.262 264 M C 2.782 179.010 176.300 -0.120 0.000 1.063 264 M CA 1.246 56.482 55.300 -0.106 0.000 1.097 264 M CB -1.639 30.858 32.600 -0.172 0.000 1.382 264 M HN 0.289 nan 8.290 nan 0.000 0.413 265 G N -0.295 108.397 108.800 -0.180 0.000 2.479 265 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 265 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 265 G C 1.778 176.676 174.900 -0.004 0.000 1.115 265 G CA 0.678 45.718 45.100 -0.100 0.000 0.757 265 G HN 0.448 nan 8.290 nan 0.000 0.560 266 R N 0.337 120.851 120.500 0.025 0.000 2.159 266 R HA -0.089 4.250 4.340 -0.000 0.000 0.237 266 R C 2.643 179.004 176.300 0.101 0.000 1.131 266 R CA 1.607 57.761 56.100 0.089 0.000 0.982 266 R CB -0.274 30.091 30.300 0.108 0.000 0.868 266 R HN 0.422 nan 8.270 nan 0.000 0.453 267 V N -1.613 118.310 119.914 0.015 0.000 3.141 267 V HA -0.039 4.081 4.120 -0.000 0.000 0.265 267 V C 1.510 177.608 176.094 0.007 0.000 1.126 267 V CA 1.252 63.526 62.300 -0.042 0.000 1.141 267 V CB -0.195 31.419 31.823 -0.348 0.000 0.743 267 V HN 0.227 nan 8.190 nan 0.000 0.492 268 L N -1.263 119.980 121.223 0.033 0.000 2.537 268 L HA 0.332 4.672 4.340 -0.000 0.000 0.224 268 L C 2.136 179.055 176.870 0.081 0.000 1.065 268 L CA 0.395 55.277 54.840 0.070 0.000 0.860 268 L CB 0.050 42.151 42.059 0.070 0.000 1.086 268 L HN 0.256 nan 8.230 nan 0.000 0.482 269 L N -1.588 119.695 121.223 0.099 0.000 2.515 269 L HA 0.094 4.434 4.340 -0.000 0.000 0.223 269 L C 0.213 177.190 176.870 0.177 0.000 1.079 269 L CA -0.004 54.905 54.840 0.115 0.000 0.857 269 L CB 0.273 42.394 42.059 0.104 0.000 1.050 269 L HN 0.085 nan 8.230 nan 0.000 0.476 270 Y N 2.134 122.447 120.300 0.021 0.000 2.504 270 Y HA 0.330 4.880 4.550 -0.000 0.000 0.339 270 Y C -1.948 173.963 175.900 0.018 0.000 0.974 270 Y CA -3.754 54.356 58.100 0.016 0.000 1.232 270 Y CB 0.923 39.391 38.460 0.014 0.000 1.108 270 Y HN -0.114 nan 8.280 nan 0.000 0.509 271 P HA -0.254 nan 4.420 nan 0.000 0.216 271 P C 1.411 178.549 177.300 -0.269 0.000 1.154 271 P CA 2.031 65.059 63.100 -0.120 0.000 0.865 271 P CB 0.298 31.959 31.700 -0.065 0.000 0.789 272 E N -0.807 119.048 120.200 -0.576 0.000 2.110 272 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 272 E C 1.766 178.158 176.600 -0.346 0.000 0.988 272 E CA 0.825 56.941 56.400 -0.474 0.000 0.804 272 E CB -0.439 28.900 29.700 -0.600 0.000 0.745 272 E HN 0.048 nan 8.360 nan 0.000 0.458 273 L N 1.331 122.319 121.223 -0.392 0.000 2.179 273 L HA -0.021 4.319 4.340 -0.000 0.000 0.208 273 L C 2.428 179.293 176.870 -0.009 0.000 1.096 273 L CA 1.469 56.252 54.840 -0.096 0.000 0.779 273 L CB -0.523 41.579 42.059 0.072 0.000 0.922 273 L HN 0.016 nan 8.230 nan 0.000 0.443 274 R N -1.075 119.415 120.500 -0.018 0.000 2.096 274 R HA -0.156 4.183 4.340 -0.000 0.000 0.235 274 R C 2.081 178.404 176.300 0.037 0.000 1.127 274 R CA 1.401 57.531 56.100 0.050 0.000 0.968 274 R CB -0.058 30.264 30.300 0.037 0.000 0.861 274 R HN 0.482 nan 8.270 nan 0.000 0.440 275 Q N -0.147 119.639 119.800 -0.024 0.000 2.119 275 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 275 Q C 2.206 178.190 176.000 -0.027 0.000 0.972 275 Q CA 1.402 57.187 55.803 -0.031 0.000 0.847 275 Q CB 0.001 28.705 28.738 -0.058 0.000 0.903 275 Q HN 0.278 nan 8.270 nan 0.000 0.433 276 V N 0.628 120.527 119.914 -0.025 0.000 2.323 276 V HA -0.217 3.903 4.120 -0.000 0.000 0.244 276 V C 2.389 178.474 176.094 -0.015 0.000 1.041 276 V CA 1.684 63.966 62.300 -0.030 0.000 1.025 276 V CB -0.769 31.034 31.823 -0.035 0.000 0.656 276 V HN 0.470 nan 8.190 nan 0.000 0.451 277 H N 0.078 119.122 119.070 -0.044 0.000 2.456 277 H HA -0.172 4.384 4.556 -0.000 0.000 0.296 277 H C 1.951 177.274 175.328 -0.008 0.000 1.079 277 H CA 1.609 57.642 56.048 -0.025 0.000 1.322 277 H CB 0.041 29.811 29.762 0.015 0.000 1.388 277 H HN 0.400 nan 8.280 nan 0.000 0.538 278 D N 0.739 121.094 120.400 -0.074 0.000 2.182 278 D HA -0.140 4.500 4.640 -0.000 0.000 0.201 278 D C 1.982 178.205 176.300 -0.128 0.000 0.986 278 D CA 0.962 54.905 54.000 -0.095 0.000 0.847 278 D CB -0.171 40.613 40.800 -0.027 0.000 0.942 278 D HN 0.640 nan 8.370 nan 0.000 0.467 279 E N -0.066 120.060 120.200 -0.122 0.000 2.208 279 E HA -0.077 4.273 4.350 -0.000 0.000 0.193 279 E C 2.203 178.725 176.600 -0.130 0.000 0.988 279 E CA 0.299 56.636 56.400 -0.105 0.000 0.828 279 E CB 0.252 29.896 29.700 -0.093 0.000 0.763 279 E HN 0.128 nan 8.360 nan 0.000 0.478 280 V N 1.615 121.393 119.914 -0.227 0.000 2.307 280 V HA -0.251 3.869 4.120 -0.000 0.000 0.245 280 V C 2.312 178.355 176.094 -0.086 0.000 1.045 280 V CA 1.469 63.642 62.300 -0.212 0.000 1.024 280 V CB -0.428 31.175 31.823 -0.366 0.000 0.651 280 V HN 0.266 nan 8.190 nan 0.000 0.449 281 L N -0.129 120.973 121.223 -0.201 0.000 2.127 281 L HA -0.196 4.144 4.340 -0.000 0.000 0.211 281 L C 2.136 178.993 176.870 -0.022 0.000 1.089 281 L CA 1.346 56.134 54.840 -0.087 0.000 0.757 281 L CB -0.670 41.321 42.059 -0.112 0.000 0.899 281 L HN 0.340 nan 8.230 nan 0.000 0.434 282 D N -0.850 119.531 120.400 -0.031 0.000 2.348 282 D HA -0.108 4.532 4.640 -0.000 0.000 0.216 282 D C 2.079 178.390 176.300 0.019 0.000 0.970 282 D CA 1.469 55.464 54.000 -0.008 0.000 0.889 282 D CB 0.071 40.862 40.800 -0.016 0.000 0.912 282 D HN 0.395 nan 8.370 nan 0.000 0.524 283 T N -2.453 112.131 114.554 0.049 0.000 3.086 283 T HA 0.173 4.523 4.350 -0.000 0.000 0.250 283 T C 0.943 175.685 174.700 0.069 0.000 1.074 283 T CA -0.227 61.917 62.100 0.074 0.000 0.988 283 T CB 0.031 68.979 68.868 0.133 0.000 0.988 283 T HN -0.057 nan 8.240 nan 0.000 0.530 284 L N 1.285 122.549 121.223 0.068 0.000 2.334 284 L HA 0.413 4.753 4.340 -0.000 0.000 0.277 284 L C 1.361 178.262 176.870 0.051 0.000 1.075 284 L CA -0.840 54.040 54.840 0.066 0.000 0.804 284 L CB 1.569 43.676 42.059 0.081 0.000 1.174 284 L HN -0.110 nan 8.230 nan 0.000 0.438 285 V N 2.139 122.094 119.914 0.068 0.000 2.446 285 V HA -0.094 4.026 4.120 -0.000 0.000 0.244 285 V C -0.158 176.020 176.094 0.141 0.000 1.039 285 V CA 1.064 63.415 62.300 0.085 0.000 1.045 285 V CB -0.182 31.691 31.823 0.082 0.000 0.681 285 V HN 0.654 nan 8.190 nan 0.000 0.459 286 Y N -0.749 119.559 120.300 0.013 0.000 2.492 286 Y HA 0.641 5.191 4.550 -0.000 0.000 0.346 286 Y C 0.049 175.956 175.900 0.012 0.000 0.997 286 Y CA -0.253 57.850 58.100 0.005 0.000 1.025 286 Y CB 1.570 40.028 38.460 -0.004 0.000 1.263 286 Y HN 0.337 nan 8.280 nan 0.000 0.454 287 G N 4.533 112.707 108.800 -1.044 0.000 2.592 287 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.684 287 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.684 287 G C -3.130 171.542 174.900 -0.381 0.000 1.291 287 G CA -0.800 43.844 45.100 -0.760 0.000 0.891 287 G HN 0.623 nan 8.290 nan 0.000 0.544 288 P HA 0.426 nan 4.420 nan 0.000 0.281 288 P C -1.382 175.852 177.300 -0.109 0.000 1.252 288 P CA 0.027 62.908 63.100 -0.364 0.000 0.778 288 P CB 0.988 32.627 31.700 -0.102 0.000 0.895 289 Y N 4.014 124.194 120.300 -0.200 0.000 2.335 289 Y HA 0.503 5.052 4.550 -0.000 0.000 0.338 289 Y C -0.498 175.471 175.900 0.116 0.000 0.977 289 Y CA -1.001 57.089 58.100 -0.016 0.000 1.114 289 Y CB 1.043 39.493 38.460 -0.016 0.000 1.182 289 Y HN 0.224 nan 8.280 nan 0.000 0.463 290 I N 7.600 128.006 120.570 -0.273 0.000 2.382 290 I HA 0.455 4.625 4.170 -0.000 0.000 0.285 290 I C -0.483 175.480 176.117 -0.257 0.000 1.007 290 I CA -0.800 60.428 61.300 -0.119 0.000 1.142 290 I CB 1.294 39.275 38.000 -0.032 0.000 1.289 290 I HN 0.512 nan 8.210 nan 0.000 0.453 291 R N 5.930 126.401 120.500 -0.049 0.000 2.410 291 R HA 0.562 4.902 4.340 -0.000 0.000 0.288 291 R C -0.677 175.619 176.300 -0.005 0.000 1.051 291 R CA -0.760 55.313 56.100 -0.045 0.000 1.021 291 R CB 1.555 31.872 30.300 0.028 0.000 1.032 291 R HN 0.432 nan 8.270 nan 0.000 0.481 292 I N 4.968 125.514 120.570 -0.040 0.000 2.321 292 I HA 0.295 4.465 4.170 -0.000 0.000 0.291 292 I C -0.049 176.069 176.117 0.001 0.000 0.998 292 I CA -0.303 60.986 61.300 -0.018 0.000 1.227 292 I CB 0.752 38.728 38.000 -0.040 0.000 1.368 292 I HN 0.435 nan 8.210 nan 0.000 0.466 293 L N 5.551 126.785 121.223 0.020 0.000 2.342 293 L HA 0.506 4.846 4.340 -0.000 0.000 0.271 293 L C -0.050 176.885 176.870 0.109 0.000 1.008 293 L CA -0.807 54.062 54.840 0.049 0.000 0.818 293 L CB 2.150 44.204 42.059 -0.009 0.000 1.296 293 L HN 0.464 nan 8.230 nan 0.000 0.427 294 N N 3.318 122.096 118.700 0.130 0.000 2.469 294 N HA 0.329 5.069 4.740 -0.000 0.000 0.253 294 N C -2.630 172.938 175.510 0.097 0.000 0.970 294 N CA -2.062 51.055 53.050 0.112 0.000 0.940 294 N CB 1.708 40.251 38.487 0.093 0.000 1.128 294 N HN 0.211 nan 8.380 nan 0.000 0.503 295 P HA 0.080 nan 4.420 nan 0.000 0.268 295 P C 0.280 177.537 177.300 -0.071 0.000 1.541 295 P CA -0.283 62.709 63.100 -0.181 0.000 1.093 295 P CB 0.853 32.462 31.700 -0.153 0.000 1.551 296 M N 4.237 123.819 119.600 -0.031 0.000 2.240 296 M HA 0.205 4.685 4.480 -0.000 0.000 0.257 296 M C 0.732 177.108 176.300 0.127 0.000 1.107 296 M CA 1.602 56.945 55.300 0.071 0.000 1.169 296 M CB -0.306 32.353 32.600 0.100 0.000 1.307 296 M HN 0.111 nan 8.290 nan 0.000 0.447 297 M N 1.907 121.578 119.600 0.119 0.000 2.180 297 M HA 0.339 4.819 4.480 -0.000 0.000 0.350 297 M C -1.001 175.404 176.300 0.175 0.000 1.125 297 M CA -0.171 55.263 55.300 0.223 0.000 1.031 297 M CB 1.107 33.872 32.600 0.275 0.000 1.623 297 M HN 0.269 nan 8.290 nan 0.000 0.451 298 E N 1.472 121.667 120.200 -0.008 0.000 2.407 298 E HA 0.657 5.006 4.350 -0.000 0.000 0.279 298 E C -0.915 175.115 176.600 -0.949 0.000 1.012 298 E CA -1.279 54.733 56.400 -0.647 0.000 0.800 298 E CB 1.749 31.262 29.700 -0.312 0.000 1.276 298 E HN 0.728 nan 8.360 nan 0.000 0.452 299 G N 0.846 108.704 108.800 -1.570 0.000 2.955 299 G HA2 0.307 4.267 3.960 -0.000 0.000 0.336 299 G HA3 0.307 4.267 3.960 -0.000 0.000 0.336 299 G C 0.621 174.858 174.900 -1.106 0.000 1.264 299 G CA -0.154 44.229 45.100 -1.196 0.000 1.096 299 G HN 0.555 nan 8.290 nan 0.000 0.486 300 T N -0.243 113.957 114.554 -0.590 0.000 3.007 300 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 300 T C 1.928 176.349 174.700 -0.465 0.000 1.107 300 T CA 1.136 62.967 62.100 -0.448 0.000 1.118 300 T CB -0.519 68.181 68.868 -0.280 0.000 0.889 300 T HN 0.483 nan 8.240 nan 0.000 0.506 301 F N 1.128 120.997 119.950 -0.135 0.000 2.494 301 F HA 0.131 4.658 4.527 -0.000 0.000 0.298 301 F C 2.334 178.058 175.800 -0.127 0.000 1.106 301 F CA -0.797 57.131 58.000 -0.120 0.000 1.452 301 F CB -1.378 37.600 39.000 -0.037 0.000 1.085 301 F HN 0.307 nan 8.300 nan 0.000 0.569 302 W N 2.515 123.518 121.300 -0.495 0.000 2.342 302 W HA -0.188 4.472 4.660 -0.000 0.000 0.297 302 W C 1.494 177.816 176.519 -0.328 0.000 1.213 302 W CA 1.368 58.427 57.345 -0.477 0.000 1.251 302 W CB -1.247 27.661 29.460 -0.920 0.000 1.136 302 W HN 0.090 nan 8.180 nan 0.000 0.526 303 R N 0.957 120.816 120.500 -1.067 0.000 2.148 303 R HA -0.086 4.254 4.340 -0.000 0.000 0.227 303 R C 2.236 178.285 176.300 -0.417 0.000 1.103 303 R CA 1.873 57.378 56.100 -0.991 0.000 0.983 303 R CB -0.382 29.249 30.300 -1.115 0.000 0.874 303 R HN 0.325 nan 8.270 nan 0.000 0.451 304 E N -0.316 119.743 120.200 -0.235 0.000 2.077 304 E HA -0.237 4.113 4.350 -0.000 0.000 0.193 304 E C 1.511 178.096 176.600 -0.026 0.000 0.989 304 E CA 1.239 57.583 56.400 -0.093 0.000 0.800 304 E CB -0.168 29.531 29.700 -0.002 0.000 0.746 304 E HN 0.349 nan 8.360 nan 0.000 0.452 305 Y N 1.349 121.610 120.300 -0.066 0.000 2.145 305 Y HA -0.238 4.312 4.550 -0.000 0.000 0.286 305 Y C 2.200 178.081 175.900 -0.033 0.000 1.145 305 Y CA 1.262 59.354 58.100 -0.013 0.000 1.148 305 Y CB -0.250 38.237 38.460 0.045 0.000 0.981 305 Y HN 0.033 nan 8.280 nan 0.000 0.507 306 L N 0.981 122.204 121.223 -0.001 0.000 2.012 306 L HA -0.274 4.066 4.340 -0.000 0.000 0.210 306 L C 1.358 178.122 176.870 -0.176 0.000 1.073 306 L CA 2.547 57.341 54.840 -0.077 0.000 0.748 306 L CB -0.893 41.105 42.059 -0.102 0.000 0.891 306 L HN 0.322 nan 8.230 nan 0.000 0.431 307 N N -1.315 117.272 118.700 -0.188 0.000 2.336 307 N HA 0.027 4.767 4.740 -0.000 0.000 0.189 307 N C 0.221 175.641 175.510 -0.151 0.000 1.113 307 N CA -0.215 52.733 53.050 -0.170 0.000 0.858 307 N CB 0.122 38.503 38.487 -0.177 0.000 0.970 307 N HN 0.458 nan 8.380 nan 0.000 0.471 308 E N 0.000 120.098 120.200 -0.170 0.000 2.725 308 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 308 E CA 0.000 56.310 56.400 -0.150 0.000 0.976 308 E CB 0.000 29.576 29.700 -0.206 0.000 0.812 308 E HN 0.000 nan 8.360 nan 0.000 0.440