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 2b9f_1_A DATA FIRST_RESID 1 DATA SEQUENCE MPKRIVYNIS SDFQLKSLLG EGAYGVVCSA THKPTGEIVA IKKIEPFDKP DATA SEQUENCE LFALRTLREI KILKHFKHEN IITIFNIQRP DSFENFNEVY IIQELMQTDL DATA SEQUENCE HRVISTQMLS DDHIQYFIYQ TLRAVKVLHG SNVIHRDLKP SNLLINSNCD DATA SEQUENCE LKVCDFGLAR IIDXXXXXXX XXXXXXXXXT EYVATRWYRA PEVMLTSAKY DATA SEQUENCE SRAMDVWSCG CILAELFLRR PIFPGRDYRH QLLLIFGIIG TPHSDNDLRC DATA SEQUENCE IESPRAREYI KSLPMYPAAP LEKMFPRVNP KGIDLLQRML VFDPAKRITA DATA SEQUENCE KEALEHPYLQ TYHDPNDEPE GEPIPPSFFE FDHYKEALTT KDLKKLIWNE DATA SEQUENCE IFS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.285 55.300 -0.025 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.043 0.000 1.302 2 P HA 0.083 nan 4.420 nan 0.000 0.264 2 P C 0.199 177.502 177.300 0.006 0.000 1.183 2 P CA 0.093 63.193 63.100 0.000 0.000 0.763 2 P CB 0.747 32.448 31.700 0.002 0.000 0.807 3 K N 2.314 122.718 120.400 0.007 0.000 2.362 3 K HA -0.112 4.203 4.320 -0.008 0.000 0.200 3 K C 1.757 178.368 176.600 0.019 0.000 1.046 3 K CA 0.851 57.145 56.287 0.012 0.000 0.952 3 K CB -0.024 32.482 32.500 0.009 0.000 0.753 3 K HN 0.407 nan 8.250 nan 0.000 0.466 4 R N -0.048 120.461 120.500 0.016 0.000 2.316 4 R HA 0.006 4.342 4.340 -0.008 0.000 0.202 4 R C -0.068 176.251 176.300 0.032 0.000 1.029 4 R CA 0.464 56.575 56.100 0.017 0.000 1.018 4 R CB -0.157 30.148 30.300 0.008 0.000 0.888 4 R HN 0.000 nan 8.270 nan 0.000 0.471 5 I N 2.853 123.452 120.570 0.048 0.000 2.301 5 I HA 0.194 4.359 4.170 -0.008 0.000 0.292 5 I C -0.447 175.753 176.117 0.139 0.000 1.046 5 I CA -0.816 60.542 61.300 0.097 0.000 1.282 5 I CB 1.541 39.594 38.000 0.089 0.000 1.409 5 I HN -0.149 nan 8.210 nan 0.000 0.484 6 V N 8.120 128.135 119.914 0.170 0.000 2.444 6 V HA 0.364 4.479 4.120 -0.008 0.000 0.294 6 V C -0.774 175.491 176.094 0.284 0.000 1.022 6 V CA -0.727 61.683 62.300 0.182 0.000 0.850 6 V CB 1.776 33.655 31.823 0.093 0.000 0.992 6 V HN 0.375 nan 8.190 nan 0.000 0.426 7 Y N 2.576 122.908 120.300 0.052 0.000 2.377 7 Y HA 0.430 4.975 4.550 -0.008 0.000 0.339 7 Y C 0.614 176.493 175.900 -0.035 0.000 1.011 7 Y CA -1.325 56.819 58.100 0.073 0.000 1.093 7 Y CB 1.815 40.272 38.460 -0.005 0.000 1.201 7 Y HN 0.607 nan 8.280 nan 0.000 0.455 8 N N 5.193 123.884 118.700 -0.015 0.000 2.955 8 N HA 0.429 5.164 4.740 -0.008 0.000 0.242 8 N C -1.017 174.296 175.510 -0.328 0.000 1.123 8 N CA -0.232 52.777 53.050 -0.069 0.000 0.949 8 N CB 0.485 39.014 38.487 0.071 0.000 1.214 8 N HN 0.518 nan 8.380 nan 0.000 0.504 9 I N -2.951 117.480 120.570 -0.231 0.000 3.239 9 I HA 0.559 4.725 4.170 -0.008 0.000 0.314 9 I C 0.271 176.405 176.117 0.028 0.000 1.126 9 I CA -1.194 59.990 61.300 -0.194 0.000 0.973 9 I CB 1.591 39.459 38.000 -0.219 0.000 1.252 9 I HN 0.007 nan 8.210 nan 0.000 0.463 10 S N 1.227 117.012 115.700 0.142 0.000 2.573 10 S HA -0.018 4.447 4.470 -0.008 0.000 0.297 10 S C 1.345 176.005 174.600 0.101 0.000 1.280 10 S CA 0.273 58.549 58.200 0.127 0.000 1.061 10 S CB 0.313 63.590 63.200 0.129 0.000 0.812 10 S HN 0.851 nan 8.310 nan 0.000 0.500 11 S N 2.941 118.654 115.700 0.022 0.000 2.500 11 S HA -0.081 4.384 4.470 -0.008 0.000 0.239 11 S C 0.984 175.552 174.600 -0.053 0.000 0.989 11 S CA 0.845 59.045 58.200 -0.000 0.000 0.951 11 S CB -0.217 62.974 63.200 -0.015 0.000 0.759 11 S HN 0.807 nan 8.310 nan 0.000 0.523 12 D N 0.467 120.781 120.400 -0.142 0.000 2.371 12 D HA 0.133 4.769 4.640 -0.008 0.000 0.221 12 D C -0.555 175.524 176.300 -0.368 0.000 0.986 12 D CA 0.564 54.367 54.000 -0.329 0.000 0.899 12 D CB -0.061 40.446 40.800 -0.488 0.000 0.902 12 D HN 0.382 nan 8.370 nan 0.000 0.530 13 F N 0.546 120.489 119.950 -0.010 0.000 2.443 13 F HA 0.338 4.861 4.527 -0.008 0.000 0.335 13 F C 0.459 176.247 175.800 -0.019 0.000 1.104 13 F CA -1.052 56.957 58.000 0.015 0.000 1.013 13 F CB 1.587 40.610 39.000 0.039 0.000 1.136 13 F HN -0.382 nan 8.300 nan 0.000 0.470 14 Q N 3.733 123.654 119.800 0.201 0.000 2.339 14 Q HA 0.446 4.781 4.340 -0.008 0.000 0.268 14 Q C -1.271 174.752 176.000 0.040 0.000 1.027 14 Q CA -0.350 55.501 55.803 0.080 0.000 0.759 14 Q CB 1.110 29.873 28.738 0.041 0.000 1.244 14 Q HN 0.686 nan 8.270 nan 0.000 0.464 15 L N 3.861 125.066 121.223 -0.030 0.000 2.514 15 L HA 0.073 4.409 4.340 -0.008 0.000 0.280 15 L C 1.068 177.892 176.870 -0.077 0.000 1.223 15 L CA 0.403 55.170 54.840 -0.121 0.000 0.864 15 L CB 0.574 42.509 42.059 -0.207 0.000 1.118 15 L HN 0.804 nan 8.230 nan 0.000 0.494 16 K N 0.783 121.131 120.400 -0.085 0.000 2.344 16 K HA 0.216 4.532 4.320 -0.008 0.000 0.229 16 K C -0.032 176.532 176.600 -0.061 0.000 1.112 16 K CA 0.043 56.299 56.287 -0.051 0.000 0.850 16 K CB 0.743 33.227 32.500 -0.027 0.000 1.311 16 K HN 0.624 nan 8.250 nan 0.000 0.448 17 S N 0.515 116.172 115.700 -0.072 0.000 2.569 17 S HA 0.374 4.840 4.470 -0.008 0.000 0.280 17 S C -1.671 172.883 174.600 -0.077 0.000 1.111 17 S CA -0.813 57.349 58.200 -0.062 0.000 0.887 17 S CB 1.921 65.098 63.200 -0.038 0.000 1.095 17 S HN 0.272 nan 8.310 nan 0.000 0.476 18 L N 2.941 124.129 121.223 -0.059 0.000 2.313 18 L HA 0.436 4.771 4.340 -0.008 0.000 0.282 18 L C 0.045 176.893 176.870 -0.036 0.000 1.092 18 L CA 0.336 55.146 54.840 -0.050 0.000 0.831 18 L CB -0.215 41.826 42.059 -0.030 0.000 1.159 18 L HN 0.794 nan 8.230 nan 0.000 0.442 19 L N 4.573 125.775 121.223 -0.036 0.000 2.537 19 L HA 0.506 4.841 4.340 -0.008 0.000 0.224 19 L C 0.943 177.797 176.870 -0.028 0.000 1.065 19 L CA 0.283 55.105 54.840 -0.031 0.000 0.860 19 L CB -0.108 41.929 42.059 -0.037 0.000 1.086 19 L HN 0.773 nan 8.230 nan 0.000 0.482 20 G N 0.218 109.003 108.800 -0.025 0.000 2.759 20 G HA2 0.509 4.464 3.960 -0.008 0.000 0.297 20 G HA3 0.509 4.464 3.960 -0.008 0.000 0.297 20 G C -1.855 173.031 174.900 -0.023 0.000 1.434 20 G CA -0.168 44.914 45.100 -0.030 0.000 0.980 20 G HN -0.078 nan 8.290 nan 0.000 0.531 21 E N 0.822 121.007 120.200 -0.026 0.000 2.294 21 E HA 0.614 4.960 4.350 -0.008 0.000 0.272 21 E C -0.214 176.371 176.600 -0.025 0.000 0.896 21 E CA -0.690 55.696 56.400 -0.023 0.000 0.802 21 E CB 1.554 31.247 29.700 -0.012 0.000 1.267 21 E HN 0.903 nan 8.360 nan 0.000 0.406 22 G N 1.439 110.223 108.800 -0.026 0.000 2.921 22 G HA2 0.560 4.516 3.960 -0.008 0.000 0.291 22 G HA3 0.560 4.516 3.960 -0.008 0.000 0.291 22 G C 0.162 175.070 174.900 0.013 0.000 1.370 22 G CA -0.069 45.032 45.100 0.000 0.000 0.847 22 G HN 0.482 nan 8.290 nan 0.000 0.532 23 A N -1.494 121.375 122.820 0.081 0.000 2.119 23 A HA 0.167 4.482 4.320 -0.008 0.000 0.217 23 A C 1.666 179.350 177.584 0.165 0.000 1.153 23 A CA 1.875 53.978 52.037 0.110 0.000 0.692 23 A CB -0.393 18.731 19.000 0.206 0.000 0.799 23 A HN 0.812 nan 8.150 nan 0.000 0.458 24 Y N -0.624 119.728 120.300 0.088 0.000 2.382 24 Y HA 0.453 4.998 4.550 -0.008 0.000 0.292 24 Y C 1.068 176.920 175.900 -0.080 0.000 1.151 24 Y CA 0.366 58.519 58.100 0.089 0.000 1.198 24 Y CB -0.280 38.217 38.460 0.061 0.000 1.195 24 Y HN 0.192 nan 8.280 nan 0.000 0.530 25 G N 0.531 109.169 108.800 -0.270 0.000 2.498 25 G HA2 0.566 4.521 3.960 -0.008 0.000 0.312 25 G HA3 0.566 4.521 3.960 -0.008 0.000 0.312 25 G C -2.066 172.716 174.900 -0.197 0.000 1.230 25 G CA -0.554 44.299 45.100 -0.410 0.000 0.968 25 G HN 0.024 nan 8.290 nan 0.000 0.481 26 V N 0.540 120.342 119.914 -0.186 0.000 2.588 26 V HA 0.603 4.719 4.120 -0.008 0.000 0.304 26 V C -0.534 175.574 176.094 0.023 0.000 1.042 26 V CA -0.637 61.630 62.300 -0.054 0.000 0.877 26 V CB 1.783 33.597 31.823 -0.015 0.000 0.996 26 V HN 0.598 nan 8.190 nan 0.000 0.425 27 V N 3.260 123.198 119.914 0.040 0.000 2.588 27 V HA 0.622 4.738 4.120 -0.008 0.000 0.304 27 V C -0.434 175.669 176.094 0.015 0.000 1.042 27 V CA -0.375 61.952 62.300 0.044 0.000 0.877 27 V CB 1.879 33.691 31.823 -0.019 0.000 0.996 27 V HN 1.005 nan 8.190 nan 0.000 0.425 28 C N 2.389 121.674 119.300 -0.025 0.000 2.898 28 C HA 0.761 5.217 4.460 -0.008 0.000 0.304 28 C C 0.462 175.372 174.990 -0.133 0.000 1.237 28 C CA -0.810 58.123 59.018 -0.143 0.000 1.529 28 C CB 2.274 29.783 27.740 -0.385 0.000 2.021 28 C HN 0.969 nan 8.230 nan 0.000 0.474 29 S N 1.208 116.841 115.700 -0.111 0.000 2.616 29 S HA 0.872 5.337 4.470 -0.008 0.000 0.277 29 S C -0.521 174.024 174.600 -0.093 0.000 1.234 29 S CA -0.354 57.802 58.200 -0.074 0.000 1.028 29 S CB 1.417 64.594 63.200 -0.038 0.000 0.988 29 S HN 1.481 nan 8.310 nan 0.000 0.522 30 A N 1.375 124.169 122.820 -0.042 0.000 2.547 30 A HA 0.681 4.996 4.320 -0.008 0.000 0.297 30 A C -0.334 177.333 177.584 0.139 0.000 1.056 30 A CA -0.886 51.153 52.037 0.003 0.000 0.688 30 A CB 1.156 20.104 19.000 -0.087 0.000 1.282 30 A HN 0.750 nan 8.150 nan 0.000 0.400 31 T N 1.637 116.286 114.554 0.158 0.000 2.780 31 T HA 0.340 4.685 4.350 -0.008 0.000 0.294 31 T C -0.235 174.637 174.700 0.287 0.000 0.949 31 T CA 0.382 62.590 62.100 0.181 0.000 1.074 31 T CB 0.173 69.096 68.868 0.091 0.000 0.910 31 T HN 0.629 nan 8.240 nan 0.000 0.501 32 H N 3.100 122.277 119.070 0.178 0.000 2.908 32 H HA 0.269 4.821 4.556 -0.008 0.000 0.269 32 H C 1.245 176.539 175.328 -0.056 0.000 1.303 32 H CA -0.310 55.753 56.048 0.025 0.000 1.341 32 H CB 0.123 29.908 29.762 0.038 0.000 1.519 32 H HN 0.596 nan 8.280 nan 0.000 0.505 33 K N 3.920 124.152 120.400 -0.281 0.000 2.052 33 K HA -0.195 4.120 4.320 -0.008 0.000 0.215 33 K C -0.741 175.680 176.600 -0.297 0.000 1.053 33 K CA 2.148 58.292 56.287 -0.238 0.000 0.934 33 K CB -0.986 31.389 32.500 -0.208 0.000 0.717 33 K HN 0.515 nan 8.250 nan 0.000 0.450 34 P HA -0.193 nan 4.420 nan 0.000 0.217 34 P C 1.279 178.486 177.300 -0.155 0.000 1.151 34 P CA 1.956 64.842 63.100 -0.357 0.000 0.849 34 P CB -0.036 31.375 31.700 -0.482 0.000 0.787 35 T N -7.216 107.303 114.554 -0.058 0.000 2.971 35 T HA 0.376 4.722 4.350 -0.008 0.000 0.252 35 T C 1.524 176.256 174.700 0.053 0.000 1.022 35 T CA 0.482 62.624 62.100 0.070 0.000 0.980 35 T CB -0.279 68.703 68.868 0.191 0.000 1.044 35 T HN 0.202 nan 8.240 nan 0.000 0.501 36 G N 1.214 110.040 108.800 0.043 0.000 2.148 36 G HA2 -0.236 3.720 3.960 -0.008 0.000 0.254 36 G HA3 -0.236 3.720 3.960 -0.008 0.000 0.254 36 G C -0.184 174.765 174.900 0.082 0.000 0.981 36 G CA 0.250 45.377 45.100 0.045 0.000 0.670 36 G HN 0.784 nan 8.290 nan 0.000 0.528 37 E N 0.279 120.557 120.200 0.131 0.000 2.249 37 E HA 0.614 4.960 4.350 -0.008 0.000 0.280 37 E C 0.696 177.404 176.600 0.179 0.000 1.016 37 E CA -0.742 55.738 56.400 0.133 0.000 0.830 37 E CB 0.416 30.183 29.700 0.112 0.000 1.081 37 E HN 0.362 nan 8.360 nan 0.000 0.395 38 I N 4.999 125.657 120.570 0.148 0.000 2.353 38 I HA 0.341 4.506 4.170 -0.008 0.000 0.293 38 I C 0.096 176.311 176.117 0.163 0.000 0.992 38 I CA -0.983 60.404 61.300 0.145 0.000 1.268 38 I CB 0.921 38.976 38.000 0.091 0.000 1.387 38 I HN 0.330 nan 8.210 nan 0.000 0.478 39 V N 2.565 122.578 119.914 0.164 0.000 3.164 39 V HA 0.976 5.091 4.120 -0.008 0.000 0.313 39 V C -0.348 175.757 176.094 0.018 0.000 1.188 39 V CA -0.841 61.539 62.300 0.134 0.000 1.058 39 V CB 1.773 33.729 31.823 0.222 0.000 1.110 39 V HN 0.797 nan 8.190 nan 0.000 0.453 40 A N 1.292 124.089 122.820 -0.038 0.000 2.342 40 A HA 0.912 5.227 4.320 -0.008 0.000 0.323 40 A C -0.715 176.820 177.584 -0.082 0.000 1.125 40 A CA -0.708 51.288 52.037 -0.068 0.000 0.785 40 A CB 0.791 19.746 19.000 -0.075 0.000 1.221 40 A HN 0.890 nan 8.150 nan 0.000 0.463 41 I N 1.871 122.406 120.570 -0.058 0.000 2.447 41 I HA 0.338 4.504 4.170 -0.008 0.000 0.287 41 I C -0.096 176.102 176.117 0.134 0.000 1.023 41 I CA -0.461 60.849 61.300 0.016 0.000 1.083 41 I CB 1.991 40.002 38.000 0.019 0.000 1.245 41 I HN 0.679 nan 8.210 nan 0.000 0.434 42 K N 6.995 127.426 120.400 0.052 0.000 2.234 42 K HA 0.366 4.682 4.320 -0.008 0.000 0.277 42 K C -0.666 175.853 176.600 -0.135 0.000 1.038 42 K CA -0.636 55.638 56.287 -0.022 0.000 0.888 42 K CB 1.245 33.695 32.500 -0.083 0.000 1.091 42 K HN 0.505 nan 8.250 nan 0.000 0.467 43 K N 5.713 125.956 120.400 -0.261 0.000 2.185 43 K HA 0.394 4.710 4.320 -0.008 0.000 0.269 43 K C -1.087 175.154 176.600 -0.598 0.000 0.987 43 K CA -0.568 55.334 56.287 -0.641 0.000 0.865 43 K CB 0.768 32.706 32.500 -0.936 0.000 1.090 43 K HN 0.569 nan 8.250 nan 0.000 0.450 44 I N 2.990 123.154 120.570 -0.677 0.000 2.619 44 I HA 0.203 4.369 4.170 -0.008 0.000 0.292 44 I C -0.807 174.949 176.117 -0.601 0.000 1.100 44 I CA -0.775 60.133 61.300 -0.652 0.000 1.043 44 I CB 2.417 40.016 38.000 -0.668 0.000 1.239 44 I HN 0.590 nan 8.210 nan 0.000 0.420 45 E N 6.928 126.799 120.200 -0.548 0.000 2.063 45 E HA 0.244 4.590 4.350 -0.008 0.000 0.265 45 E C -1.921 174.343 176.600 -0.561 0.000 0.919 45 E CA -1.445 54.648 56.400 -0.512 0.000 0.756 45 E CB 1.561 31.009 29.700 -0.420 0.000 1.120 45 E HN 0.371 nan 8.360 nan 0.000 0.414 46 P HA 0.077 nan 4.420 nan 0.000 0.261 46 P C 0.045 176.897 177.300 -0.747 0.000 1.268 46 P CA 0.180 62.832 63.100 -0.747 0.000 0.833 46 P CB 0.250 31.407 31.700 -0.904 0.000 1.231 47 F N 0.110 119.948 119.950 -0.187 0.000 2.668 47 F HA 0.249 4.772 4.527 -0.007 0.000 0.297 47 F C 1.494 177.235 175.800 -0.099 0.000 1.124 47 F CA -0.317 57.597 58.000 -0.142 0.000 1.353 47 F CB -0.333 38.540 39.000 -0.212 0.000 0.992 47 F HN -0.186 nan 8.300 nan 0.000 0.524 48 D N 0.018 120.418 120.400 0.001 0.000 2.213 48 D HA 0.025 4.661 4.640 -0.008 0.000 0.205 48 D C 0.876 177.230 176.300 0.092 0.000 0.961 48 D CA 1.103 55.107 54.000 0.007 0.000 0.853 48 D CB 0.512 41.252 40.800 -0.099 0.000 0.967 48 D HN 0.068 nan 8.370 nan 0.000 0.496 49 K N -0.470 120.049 120.400 0.199 0.000 2.508 49 K HA 0.293 4.609 4.320 -0.008 0.000 0.260 49 K C -2.070 174.620 176.600 0.150 0.000 0.949 49 K CA -1.822 54.577 56.287 0.186 0.000 0.834 49 K CB 2.291 34.931 32.500 0.233 0.000 1.365 49 K HN -0.355 nan 8.250 nan 0.000 0.437 50 P HA -0.162 nan 4.420 nan 0.000 0.216 50 P C 1.376 178.653 177.300 -0.039 0.000 1.150 50 P CA 1.009 64.118 63.100 0.014 0.000 0.837 50 P CB 0.122 31.815 31.700 -0.011 0.000 0.786 51 L N -4.065 117.087 121.223 -0.118 0.000 2.083 51 L HA -0.104 4.231 4.340 -0.008 0.000 0.209 51 L C 2.070 178.813 176.870 -0.212 0.000 1.083 51 L CA 1.985 56.689 54.840 -0.226 0.000 0.752 51 L CB -2.124 39.691 42.059 -0.406 0.000 0.899 51 L HN -0.174 nan 8.230 nan 0.000 0.433 52 F N 0.969 120.908 119.950 -0.018 0.000 2.186 52 F HA 0.032 4.555 4.527 -0.008 0.000 0.299 52 F C 2.663 178.427 175.800 -0.059 0.000 1.090 52 F CA 1.284 59.303 58.000 0.032 0.000 1.307 52 F CB -0.981 38.033 39.000 0.023 0.000 1.019 52 F HN 0.220 nan 8.300 nan 0.000 0.489 53 A N -0.092 122.755 122.820 0.045 0.000 1.929 53 A HA -0.057 4.258 4.320 -0.008 0.000 0.216 53 A C 2.197 179.702 177.584 -0.131 0.000 1.176 53 A CA 1.137 53.118 52.037 -0.093 0.000 0.628 53 A CB -0.950 18.047 19.000 -0.005 0.000 0.816 53 A HN 0.371 nan 8.150 nan 0.000 0.444 54 L N -1.155 119.983 121.223 -0.143 0.000 2.027 54 L HA -0.120 4.215 4.340 -0.008 0.000 0.206 54 L C 2.748 179.486 176.870 -0.219 0.000 1.074 54 L CA 1.637 56.338 54.840 -0.231 0.000 0.745 54 L CB -0.420 41.547 42.059 -0.153 0.000 0.898 54 L HN 0.421 nan 8.230 nan 0.000 0.433 55 R N -0.363 120.034 120.500 -0.172 0.000 2.091 55 R HA -0.168 4.168 4.340 -0.008 0.000 0.238 55 R C 2.202 178.437 176.300 -0.108 0.000 1.136 55 R CA 2.041 58.002 56.100 -0.232 0.000 0.959 55 R CB -0.269 29.758 30.300 -0.454 0.000 0.856 55 R HN 0.272 nan 8.270 nan 0.000 0.437 56 T N 1.639 116.204 114.554 0.018 0.000 2.708 56 T HA -0.159 4.186 4.350 -0.008 0.000 0.266 56 T C 1.631 176.314 174.700 -0.029 0.000 1.037 56 T CA 1.277 63.416 62.100 0.066 0.000 1.146 56 T CB -0.255 68.595 68.868 -0.030 0.000 0.865 56 T HN 0.148 nan 8.240 nan 0.000 0.435 57 L N 1.395 122.537 121.223 -0.136 0.000 2.017 57 L HA -0.022 4.314 4.340 -0.008 0.000 0.208 57 L C 2.446 179.242 176.870 -0.124 0.000 1.073 57 L CA 1.694 56.418 54.840 -0.194 0.000 0.745 57 L CB -0.519 41.248 42.059 -0.486 0.000 0.894 57 L HN 0.089 nan 8.230 nan 0.000 0.432 58 R N -0.536 119.848 120.500 -0.193 0.000 2.073 58 R HA -0.203 4.133 4.340 -0.008 0.000 0.234 58 R C 2.230 178.615 176.300 0.142 0.000 1.134 58 R CA 1.608 57.614 56.100 -0.157 0.000 0.952 58 R CB -0.477 29.573 30.300 -0.416 0.000 0.850 58 R HN 0.549 nan 8.270 nan 0.000 0.433 59 E N 1.440 121.696 120.200 0.092 0.000 2.058 59 E HA -0.205 4.140 4.350 -0.008 0.000 0.194 59 E C 2.095 178.817 176.600 0.204 0.000 0.997 59 E CA 1.725 58.238 56.400 0.188 0.000 0.801 59 E CB -0.116 29.677 29.700 0.154 0.000 0.746 59 E HN 0.457 nan 8.360 nan 0.000 0.450 60 I N -1.517 119.135 120.570 0.136 0.000 2.315 60 I HA -0.194 3.972 4.170 -0.008 0.000 0.248 60 I C 1.935 178.156 176.117 0.173 0.000 1.117 60 I CA 1.250 62.625 61.300 0.126 0.000 1.404 60 I CB -0.385 37.656 38.000 0.068 0.000 1.071 60 I HN -0.036 nan 8.210 nan 0.000 0.419 61 K N 1.014 121.540 120.400 0.210 0.000 2.097 61 K HA -0.023 4.292 4.320 -0.008 0.000 0.205 61 K C 2.220 179.110 176.600 0.484 0.000 1.050 61 K CA 1.161 57.619 56.287 0.285 0.000 0.938 61 K CB -0.027 32.548 32.500 0.125 0.000 0.718 61 K HN 0.316 nan 8.250 nan 0.000 0.442 62 I N 1.412 122.261 120.570 0.466 0.000 2.202 62 I HA -0.216 3.950 4.170 -0.008 0.000 0.242 62 I C 2.284 178.533 176.117 0.220 0.000 1.091 62 I CA 1.317 62.853 61.300 0.392 0.000 1.368 62 I CB -0.843 37.265 38.000 0.179 0.000 1.058 62 I HN 0.167 nan 8.210 nan 0.000 0.410 63 L N 0.429 121.740 121.223 0.146 0.000 2.079 63 L HA -0.224 4.112 4.340 -0.008 0.000 0.210 63 L C 2.326 179.284 176.870 0.147 0.000 1.081 63 L CA 1.520 56.429 54.840 0.114 0.000 0.752 63 L CB -0.470 41.685 42.059 0.159 0.000 0.896 63 L HN 0.212 nan 8.230 nan 0.000 0.433 64 K N -1.766 118.743 120.400 0.182 0.000 2.418 64 K HA -0.093 4.222 4.320 -0.008 0.000 0.195 64 K C 1.924 178.616 176.600 0.152 0.000 1.035 64 K CA 0.272 56.651 56.287 0.152 0.000 1.003 64 K CB 0.017 32.603 32.500 0.143 0.000 0.793 64 K HN 0.332 nan 8.250 nan 0.000 0.494 65 H N -0.370 118.771 119.070 0.118 0.000 2.486 65 H HA 0.131 4.682 4.556 -0.008 0.000 0.287 65 H C -0.335 174.860 175.328 -0.220 0.000 1.010 65 H CA 0.259 56.284 56.048 -0.038 0.000 1.324 65 H CB 0.394 30.110 29.762 -0.077 0.000 1.446 65 H HN -0.080 nan 8.280 nan 0.000 0.537 66 F N 1.739 121.684 119.950 -0.009 0.000 2.385 66 F HA 0.300 4.822 4.527 -0.008 0.000 0.336 66 F C 0.240 176.012 175.800 -0.046 0.000 1.100 66 F CA -0.562 57.404 58.000 -0.057 0.000 1.116 66 F CB 1.324 40.264 39.000 -0.101 0.000 1.166 66 F HN -0.075 nan 8.300 nan 0.000 0.511 67 K N 3.622 124.113 120.400 0.153 0.000 2.579 67 K HA 0.365 4.680 4.320 -0.008 0.000 0.250 67 K C -1.733 175.002 176.600 0.225 0.000 0.952 67 K CA -0.433 55.932 56.287 0.130 0.000 0.857 67 K CB 0.557 33.079 32.500 0.037 0.000 1.123 67 K HN 0.719 nan 8.250 nan 0.000 0.433 68 H N 2.429 121.552 119.070 0.090 0.000 3.094 68 H HA 0.159 4.710 4.556 -0.008 0.000 0.346 68 H C -0.477 174.887 175.328 0.060 0.000 1.238 68 H CA -0.283 55.812 56.048 0.078 0.000 1.209 68 H CB 1.780 31.599 29.762 0.094 0.000 1.911 68 H HN 0.652 nan 8.280 nan 0.000 0.540 69 E N 1.879 121.961 120.200 -0.197 0.000 2.265 69 E HA -0.110 4.235 4.350 -0.008 0.000 0.196 69 E C 0.320 176.977 176.600 0.094 0.000 0.996 69 E CA 1.369 57.745 56.400 -0.040 0.000 0.832 69 E CB 0.055 29.702 29.700 -0.089 0.000 0.756 69 E HN 0.481 nan 8.360 nan 0.000 0.491 70 N N -0.185 118.707 118.700 0.321 0.000 2.321 70 N HA 0.252 4.987 4.740 -0.008 0.000 0.242 70 N C -0.815 174.806 175.510 0.185 0.000 1.141 70 N CA -0.026 53.163 53.050 0.231 0.000 0.864 70 N CB 0.782 39.378 38.487 0.182 0.000 1.100 70 N HN 0.010 nan 8.380 nan 0.000 0.510 71 I N 0.835 121.532 120.570 0.211 0.000 2.499 71 I HA 0.273 4.438 4.170 -0.008 0.000 0.288 71 I C -0.433 175.780 176.117 0.159 0.000 1.048 71 I CA -1.227 60.182 61.300 0.182 0.000 1.062 71 I CB 1.920 39.984 38.000 0.106 0.000 1.238 71 I HN -0.026 nan 8.210 nan 0.000 0.426 72 I N 5.382 126.054 120.570 0.171 0.000 2.845 72 I HA -0.084 4.081 4.170 -0.008 0.000 0.296 72 I C 0.422 176.577 176.117 0.065 0.000 1.216 72 I CA 1.159 62.512 61.300 0.088 0.000 1.438 72 I CB 0.614 38.655 38.000 0.067 0.000 1.342 72 I HN 0.518 nan 8.210 nan 0.000 0.577 73 T N 8.630 123.175 114.554 -0.016 0.000 2.749 73 T HA 0.348 4.694 4.350 -0.008 0.000 0.295 73 T C 0.162 174.764 174.700 -0.163 0.000 0.936 73 T CA -0.220 61.863 62.100 -0.028 0.000 1.060 73 T CB 0.225 69.106 68.868 0.022 0.000 0.904 73 T HN 0.499 nan 8.240 nan 0.000 0.500 74 I N 3.352 123.903 120.570 -0.031 0.000 2.440 74 I HA 0.284 4.450 4.170 -0.008 0.000 0.294 74 I C -0.063 176.121 176.117 0.111 0.000 0.995 74 I CA -0.503 60.773 61.300 -0.040 0.000 1.306 74 I CB 0.697 38.725 38.000 0.047 0.000 1.407 74 I HN 0.560 nan 8.210 nan 0.000 0.501 75 F N 4.634 124.602 119.950 0.030 0.000 2.453 75 F HA 0.321 4.843 4.527 -0.008 0.000 0.284 75 F C 0.768 176.576 175.800 0.014 0.000 1.065 75 F CA -0.130 57.882 58.000 0.019 0.000 1.411 75 F CB -0.507 38.502 39.000 0.014 0.000 1.131 75 F HN 0.456 nan 8.300 nan 0.000 0.582 76 N N -1.271 117.560 118.700 0.218 0.000 3.227 76 N HA 0.420 5.155 4.740 -0.008 0.000 0.241 76 N C -2.132 173.419 175.510 0.067 0.000 1.480 76 N CA -0.370 52.750 53.050 0.116 0.000 0.886 76 N CB 1.282 39.845 38.487 0.126 0.000 1.406 76 N HN -0.188 nan 8.380 nan 0.000 0.514 77 I N 0.936 121.513 120.570 0.012 0.000 2.569 77 I HA 0.306 4.472 4.170 -0.008 0.000 0.290 77 I C 0.115 176.203 176.117 -0.049 0.000 1.088 77 I CA -0.416 60.874 61.300 -0.017 0.000 1.047 77 I CB 1.880 39.837 38.000 -0.071 0.000 1.237 77 I HN 0.451 nan 8.210 nan 0.000 0.421 78 Q N 5.202 125.013 119.800 0.019 0.000 2.304 78 Q HA 0.096 4.431 4.340 -0.008 0.000 0.301 78 Q C -0.525 175.394 176.000 -0.134 0.000 1.063 78 Q CA -0.060 55.751 55.803 0.014 0.000 0.947 78 Q CB 0.629 29.442 28.738 0.125 0.000 1.201 78 Q HN 0.330 nan 8.270 nan 0.000 0.389 79 R N 5.134 125.540 120.500 -0.158 0.000 2.202 79 R HA 0.360 4.695 4.340 -0.008 0.000 0.334 79 R C -2.304 173.906 176.300 -0.150 0.000 1.036 79 R CA -2.093 53.830 56.100 -0.294 0.000 0.878 79 R CB 0.333 30.551 30.300 -0.138 0.000 1.067 79 R HN 0.579 nan 8.270 nan 0.000 0.457 80 P HA 0.067 nan 4.420 nan 0.000 0.269 80 P C 0.267 177.592 177.300 0.041 0.000 1.209 80 P CA -0.181 62.822 63.100 -0.162 0.000 0.776 80 P CB 0.856 32.219 31.700 -0.563 0.000 0.876 81 D N -0.555 119.943 120.400 0.164 0.000 2.213 81 D HA -0.007 4.628 4.640 -0.008 0.000 0.205 81 D C 0.410 176.878 176.300 0.280 0.000 0.961 81 D CA 1.132 55.248 54.000 0.194 0.000 0.853 81 D CB 0.338 41.228 40.800 0.150 0.000 0.967 81 D HN 0.437 nan 8.370 nan 0.000 0.496 82 S N -1.376 114.549 115.700 0.375 0.000 2.533 82 S HA 0.203 4.669 4.470 -0.008 0.000 0.271 82 S C 0.110 174.983 174.600 0.456 0.000 1.143 82 S CA -0.788 57.631 58.200 0.365 0.000 0.891 82 S CB 0.762 64.090 63.200 0.214 0.000 1.105 82 S HN -0.059 nan 8.310 nan 0.000 0.468 83 F N 2.109 122.078 119.950 0.032 0.000 2.186 83 F HA 0.111 4.634 4.527 -0.008 0.000 0.299 83 F C 2.153 177.973 175.800 0.033 0.000 1.090 83 F CA 1.850 59.730 58.000 -0.201 0.000 1.307 83 F CB -0.106 38.519 39.000 -0.625 0.000 1.019 83 F HN 0.869 nan 8.300 nan 0.000 0.489 84 E N -0.097 120.189 120.200 0.143 0.000 2.072 84 E HA -0.211 4.134 4.350 -0.008 0.000 0.191 84 E C 1.428 178.049 176.600 0.035 0.000 0.985 84 E CA 1.413 57.848 56.400 0.057 0.000 0.801 84 E CB -0.298 29.446 29.700 0.074 0.000 0.750 84 E HN 0.573 nan 8.360 nan 0.000 0.452 85 N N -0.012 118.757 118.700 0.114 0.000 2.398 85 N HA -0.026 4.709 4.740 -0.008 0.000 0.188 85 N C -0.235 175.391 175.510 0.194 0.000 1.122 85 N CA -0.426 52.696 53.050 0.120 0.000 0.866 85 N CB 0.173 38.737 38.487 0.128 0.000 0.970 85 N HN 0.002 nan 8.380 nan 0.000 0.462 86 F N 3.584 123.561 119.950 0.044 0.000 2.490 86 F HA 0.074 4.597 4.527 -0.008 0.000 0.357 86 F C 0.767 176.623 175.800 0.093 0.000 1.166 86 F CA -0.658 57.406 58.000 0.106 0.000 1.116 86 F CB -0.038 39.081 39.000 0.197 0.000 1.171 86 F HN 0.095 nan 8.300 nan 0.000 0.576 87 N N 3.045 121.702 118.700 -0.072 0.000 2.081 87 N HA 0.086 4.822 4.740 -0.008 0.000 0.230 87 N C -0.980 174.384 175.510 -0.242 0.000 1.351 87 N CA -0.194 52.781 53.050 -0.124 0.000 0.840 87 N CB 0.134 38.596 38.487 -0.043 0.000 1.189 87 N HN 0.584 nan 8.380 nan 0.000 0.503 88 E N 0.185 120.253 120.200 -0.219 0.000 2.308 88 E HA 0.494 4.840 4.350 -0.008 0.000 0.275 88 E C -1.408 175.060 176.600 -0.220 0.000 0.890 88 E CA -0.915 55.288 56.400 -0.328 0.000 0.754 88 E CB 3.227 32.739 29.700 -0.314 0.000 1.207 88 E HN -0.154 nan 8.360 nan 0.000 0.426 89 V N 2.862 122.524 119.914 -0.419 0.000 2.459 89 V HA 0.359 4.475 4.120 -0.008 0.000 0.295 89 V C -1.346 174.441 176.094 -0.511 0.000 1.029 89 V CA -0.653 61.514 62.300 -0.222 0.000 0.874 89 V CB 0.799 32.531 31.823 -0.152 0.000 0.985 89 V HN 0.584 nan 8.190 nan 0.000 0.438 90 Y N 4.777 125.031 120.300 -0.077 0.000 2.338 90 Y HA 0.587 5.132 4.550 -0.008 0.000 0.328 90 Y C 0.105 175.959 175.900 -0.077 0.000 0.965 90 Y CA -0.547 57.487 58.100 -0.109 0.000 1.208 90 Y CB 1.503 39.911 38.460 -0.087 0.000 1.132 90 Y HN 0.440 nan 8.280 nan 0.000 0.469 91 I N 5.482 126.066 120.570 0.024 0.000 2.312 91 I HA 0.338 4.503 4.170 -0.008 0.000 0.290 91 I C -0.447 175.674 176.117 0.007 0.000 1.008 91 I CA -0.456 60.850 61.300 0.010 0.000 1.226 91 I CB 0.917 38.906 38.000 -0.018 0.000 1.371 91 I HN 0.468 nan 8.210 nan 0.000 0.468 92 I N 7.417 127.997 120.570 0.017 0.000 2.315 92 I HA 0.247 4.413 4.170 -0.008 0.000 0.291 92 I C 0.028 176.116 176.117 -0.049 0.000 1.006 92 I CA -0.242 61.059 61.300 0.002 0.000 1.265 92 I CB 0.789 38.840 38.000 0.086 0.000 1.387 92 I HN 0.631 nan 8.210 nan 0.000 0.475 93 Q N 5.134 124.819 119.800 -0.192 0.000 2.544 93 Q HA 0.456 4.791 4.340 -0.008 0.000 0.291 93 Q C -1.032 174.527 176.000 -0.734 0.000 1.068 93 Q CA -1.162 54.338 55.803 -0.505 0.000 0.785 93 Q CB 1.580 30.150 28.738 -0.280 0.000 1.481 93 Q HN 0.615 nan 8.270 nan 0.000 0.430 94 E N 0.873 120.431 120.200 -1.070 0.000 2.413 94 E HA 0.180 4.525 4.350 -0.008 0.000 0.263 94 E C -0.924 175.550 176.600 -0.210 0.000 1.015 94 E CA -0.594 55.445 56.400 -0.601 0.000 0.916 94 E CB 0.632 30.124 29.700 -0.348 0.000 0.947 94 E HN 0.466 nan 8.360 nan 0.000 0.440 95 L N 4.074 125.269 121.223 -0.047 0.000 2.290 95 L HA 0.255 4.590 4.340 -0.008 0.000 0.284 95 L C -0.644 176.218 176.870 -0.013 0.000 1.078 95 L CA -0.138 54.688 54.840 -0.024 0.000 0.815 95 L CB 0.976 43.047 42.059 0.020 0.000 1.162 95 L HN 0.655 nan 8.230 nan 0.000 0.435 96 M N 3.246 122.828 119.600 -0.030 0.000 2.528 96 M HA 0.321 4.797 4.480 -0.008 0.000 0.318 96 M C 0.854 177.144 176.300 -0.017 0.000 1.195 96 M CA -0.506 54.782 55.300 -0.021 0.000 1.000 96 M CB 1.627 34.203 32.600 -0.040 0.000 1.615 96 M HN 0.581 nan 8.290 nan 0.000 0.469 97 Q N 0.210 120.004 119.800 -0.009 0.000 2.123 97 Q HA 0.036 4.371 4.340 -0.008 0.000 0.199 97 Q C 0.988 176.975 176.000 -0.022 0.000 0.966 97 Q CA 1.113 56.911 55.803 -0.008 0.000 0.845 97 Q CB 0.175 28.916 28.738 0.004 0.000 0.907 97 Q HN 0.872 nan 8.270 nan 0.000 0.439 98 T N -0.611 113.920 114.554 -0.038 0.000 2.647 98 T HA 0.323 4.668 4.350 -0.008 0.000 0.302 98 T C -1.982 172.671 174.700 -0.079 0.000 1.389 98 T CA -0.251 61.819 62.100 -0.051 0.000 1.037 98 T CB 1.205 70.043 68.868 -0.050 0.000 1.755 98 T HN 0.224 nan 8.240 nan 0.000 0.467 99 D N -0.082 120.264 120.400 -0.090 0.000 2.523 99 D HA 0.466 5.102 4.640 -0.008 0.000 0.236 99 D C 0.688 176.889 176.300 -0.165 0.000 1.094 99 D CA -0.817 53.109 54.000 -0.124 0.000 0.942 99 D CB 0.820 41.565 40.800 -0.091 0.000 1.447 99 D HN 0.370 nan 8.370 nan 0.000 0.479 100 L N 0.439 121.524 121.223 -0.231 0.000 2.201 100 L HA -0.106 4.230 4.340 -0.008 0.000 0.212 100 L C 1.958 178.724 176.870 -0.172 0.000 1.105 100 L CA 1.673 56.334 54.840 -0.298 0.000 0.775 100 L CB -0.832 40.995 42.059 -0.386 0.000 0.913 100 L HN 0.715 nan 8.230 nan 0.000 0.440 101 H N -0.267 118.707 119.070 -0.160 0.000 2.321 101 H HA -0.204 4.347 4.556 -0.007 0.000 0.300 101 H C 2.351 177.640 175.328 -0.065 0.000 1.087 101 H CA 1.955 57.950 56.048 -0.089 0.000 1.319 101 H CB 0.152 29.873 29.762 -0.067 0.000 1.379 101 H HN 0.322 nan 8.280 nan 0.000 0.501 102 R N 0.409 120.836 120.500 -0.122 0.000 2.081 102 R HA -0.089 4.246 4.340 -0.008 0.000 0.235 102 R C 2.490 178.694 176.300 -0.159 0.000 1.131 102 R CA 1.354 57.369 56.100 -0.142 0.000 0.960 102 R CB -0.060 30.218 30.300 -0.037 0.000 0.856 102 R HN 0.184 nan 8.270 nan 0.000 0.436 103 V N 1.182 121.005 119.914 -0.152 0.000 2.295 103 V HA -0.259 3.857 4.120 -0.008 0.000 0.246 103 V C 2.329 178.357 176.094 -0.110 0.000 1.049 103 V CA 1.871 64.095 62.300 -0.126 0.000 1.024 103 V CB -0.326 31.387 31.823 -0.184 0.000 0.648 103 V HN 0.341 nan 8.190 nan 0.000 0.447 104 I N 1.039 121.521 120.570 -0.147 0.000 2.286 104 I HA -0.209 3.957 4.170 -0.008 0.000 0.248 104 I C 2.425 178.476 176.117 -0.110 0.000 1.115 104 I CA 1.867 63.105 61.300 -0.103 0.000 1.392 104 I CB -0.354 37.585 38.000 -0.101 0.000 1.065 104 I HN 0.484 nan 8.210 nan 0.000 0.418 105 S N -1.137 114.441 115.700 -0.202 0.000 2.562 105 S HA -0.037 4.428 4.470 -0.008 0.000 0.221 105 S C 1.515 176.059 174.600 -0.093 0.000 0.975 105 S CA 0.834 58.931 58.200 -0.173 0.000 0.918 105 S CB -0.430 62.583 63.200 -0.313 0.000 0.772 105 S HN 0.561 nan 8.310 nan 0.000 0.531 106 T N -2.512 111.996 114.554 -0.076 0.000 3.058 106 T HA 0.358 4.704 4.350 -0.008 0.000 0.278 106 T C 0.103 174.796 174.700 -0.012 0.000 0.974 106 T CA -0.470 61.608 62.100 -0.037 0.000 0.893 106 T CB 0.080 68.926 68.868 -0.037 0.000 1.138 106 T HN 0.344 nan 8.240 nan 0.000 0.529 107 Q N 0.717 120.514 119.800 -0.004 0.000 2.372 107 Q HA 0.523 4.858 4.340 -0.008 0.000 0.273 107 Q C -1.035 174.995 176.000 0.049 0.000 1.078 107 Q CA -0.949 54.870 55.803 0.027 0.000 0.806 107 Q CB 2.281 31.041 28.738 0.037 0.000 1.332 107 Q HN 0.156 nan 8.270 nan 0.000 0.435 108 M N 3.269 122.906 119.600 0.062 0.000 2.923 108 M HA 0.262 4.738 4.480 -0.008 0.000 0.311 108 M C -0.631 175.735 176.300 0.110 0.000 1.376 108 M CA -0.048 55.297 55.300 0.075 0.000 1.468 108 M CB -0.907 31.730 32.600 0.062 0.000 1.151 108 M HN 0.488 nan 8.290 nan 0.000 0.517 109 L N 1.768 123.074 121.223 0.138 0.000 2.490 109 L HA 0.060 4.395 4.340 -0.008 0.000 0.274 109 L C 1.168 178.148 176.870 0.183 0.000 1.201 109 L CA -0.107 54.855 54.840 0.202 0.000 0.869 109 L CB 0.260 42.464 42.059 0.241 0.000 1.123 109 L HN 0.629 nan 8.230 nan 0.000 0.484 110 S N 0.141 115.956 115.700 0.192 0.000 2.617 110 S HA 0.040 4.505 4.470 -0.008 0.000 0.269 110 S C 0.654 175.313 174.600 0.098 0.000 1.292 110 S CA -0.569 57.684 58.200 0.088 0.000 1.010 110 S CB 1.501 64.681 63.200 -0.033 0.000 0.944 110 S HN 0.726 nan 8.310 nan 0.000 0.536 111 D N 0.711 121.166 120.400 0.091 0.000 2.149 111 D HA -0.195 4.441 4.640 -0.008 0.000 0.198 111 D C 1.392 177.747 176.300 0.091 0.000 0.990 111 D CA 1.883 55.975 54.000 0.153 0.000 0.839 111 D CB -0.323 40.565 40.800 0.147 0.000 0.948 111 D HN 0.776 nan 8.370 nan 0.000 0.460 112 D N -1.281 119.103 120.400 -0.025 0.000 2.097 112 D HA -0.207 4.429 4.640 -0.008 0.000 0.195 112 D C 1.832 178.084 176.300 -0.080 0.000 0.989 112 D CA 1.240 55.197 54.000 -0.072 0.000 0.827 112 D CB -0.083 40.607 40.800 -0.183 0.000 0.966 112 D HN 0.313 nan 8.370 nan 0.000 0.456 113 H N -0.189 118.833 119.070 -0.080 0.000 2.389 113 H HA -0.015 4.537 4.556 -0.005 0.000 0.299 113 H C 2.368 177.524 175.328 -0.285 0.000 1.081 113 H CA 0.888 56.757 56.048 -0.299 0.000 1.345 113 H CB -0.345 29.258 29.762 -0.266 0.000 1.393 113 H HN 0.313 nan 8.280 nan 0.000 0.520 114 I N 0.848 121.496 120.570 0.130 0.000 2.179 114 I HA -0.302 3.863 4.170 -0.008 0.000 0.242 114 I C 2.520 178.726 176.117 0.148 0.000 1.088 114 I CA 1.210 62.632 61.300 0.204 0.000 1.357 114 I CB -0.255 37.907 38.000 0.270 0.000 1.051 114 I HN 0.237 nan 8.210 nan 0.000 0.409 115 Q N -0.341 119.506 119.800 0.079 0.000 2.061 115 Q HA -0.272 4.063 4.340 -0.008 0.000 0.204 115 Q C 2.265 178.216 176.000 -0.083 0.000 0.984 115 Q CA 2.007 57.773 55.803 -0.062 0.000 0.846 115 Q CB -0.379 28.264 28.738 -0.158 0.000 0.902 115 Q HN 0.466 nan 8.270 nan 0.000 0.421 116 Y N 0.235 120.253 120.300 -0.470 0.000 2.181 116 Y HA -0.227 4.319 4.550 -0.006 0.000 0.288 116 Y C 1.739 177.497 175.900 -0.236 0.000 1.146 116 Y CA 1.051 58.699 58.100 -0.755 0.000 1.164 116 Y CB -0.253 37.717 38.460 -0.817 0.000 0.982 116 Y HN 0.038 nan 8.280 nan 0.000 0.515 117 F N -0.944 118.930 119.950 -0.127 0.000 2.113 117 F HA -0.141 4.383 4.527 -0.006 0.000 0.297 117 F C 2.370 178.072 175.800 -0.164 0.000 1.103 117 F CA 0.995 58.878 58.000 -0.195 0.000 1.248 117 F CB -1.307 37.623 39.000 -0.117 0.000 0.999 117 F HN 0.057 nan 8.300 nan 0.000 0.475 118 I N -0.997 119.638 120.570 0.109 0.000 2.439 118 I HA -0.264 3.901 4.170 -0.008 0.000 0.251 118 I C 2.336 178.460 176.117 0.012 0.000 1.139 118 I CA 1.053 62.369 61.300 0.026 0.000 1.438 118 I CB -0.760 37.261 38.000 0.035 0.000 1.085 118 I HN 0.182 nan 8.210 nan 0.000 0.427 119 Y N 1.192 121.459 120.300 -0.054 0.000 2.128 119 Y HA -0.309 4.238 4.550 -0.005 0.000 0.284 119 Y C 2.465 178.334 175.900 -0.053 0.000 1.154 119 Y CA 2.141 60.221 58.100 -0.034 0.000 1.149 119 Y CB -0.504 37.933 38.460 -0.039 0.000 0.976 119 Y HN 0.284 nan 8.280 nan 0.000 0.505 120 Q N -0.891 118.771 119.800 -0.229 0.000 2.119 120 Q HA -0.148 4.188 4.340 -0.008 0.000 0.201 120 Q C 2.130 177.998 176.000 -0.221 0.000 0.972 120 Q CA 2.009 57.650 55.803 -0.271 0.000 0.847 120 Q CB -0.217 28.369 28.738 -0.252 0.000 0.903 120 Q HN 0.457 nan 8.270 nan 0.000 0.433 121 T N 1.465 115.909 114.554 -0.184 0.000 2.674 121 T HA -0.122 4.224 4.350 -0.008 0.000 0.265 121 T C 1.863 176.439 174.700 -0.207 0.000 1.039 121 T CA 0.975 62.965 62.100 -0.184 0.000 1.150 121 T CB -0.255 68.512 68.868 -0.167 0.000 0.864 121 T HN 0.172 nan 8.240 nan 0.000 0.427 122 L N 0.452 121.551 121.223 -0.208 0.000 2.131 122 L HA -0.063 4.272 4.340 -0.008 0.000 0.210 122 L C 2.825 179.551 176.870 -0.239 0.000 1.092 122 L CA 1.212 55.929 54.840 -0.205 0.000 0.759 122 L CB -0.455 41.515 42.059 -0.149 0.000 0.903 122 L HN 0.159 nan 8.230 nan 0.000 0.435 123 R N 0.191 120.502 120.500 -0.315 0.000 2.096 123 R HA -0.162 4.173 4.340 -0.008 0.000 0.235 123 R C 2.319 178.538 176.300 -0.136 0.000 1.127 123 R CA 1.343 57.312 56.100 -0.218 0.000 0.968 123 R CB -0.169 29.957 30.300 -0.289 0.000 0.861 123 R HN 0.346 nan 8.270 nan 0.000 0.440 124 A N 0.056 122.758 122.820 -0.195 0.000 1.898 124 A HA -0.067 4.248 4.320 -0.008 0.000 0.216 124 A C 2.202 179.574 177.584 -0.352 0.000 1.181 124 A CA 1.337 53.157 52.037 -0.361 0.000 0.620 124 A CB -0.419 18.450 19.000 -0.218 0.000 0.819 124 A HN 0.210 nan 8.150 nan 0.000 0.442 125 V N 0.490 120.217 119.914 -0.311 0.000 2.407 125 V HA -0.272 3.843 4.120 -0.008 0.000 0.248 125 V C 2.513 178.331 176.094 -0.461 0.000 1.055 125 V CA 2.323 64.364 62.300 -0.432 0.000 1.049 125 V CB -0.679 30.872 31.823 -0.453 0.000 0.662 125 V HN 0.686 nan 8.190 nan 0.000 0.455 126 K N -0.109 120.128 120.400 -0.272 0.000 2.032 126 K HA -0.190 4.126 4.320 -0.008 0.000 0.209 126 K C 2.187 178.748 176.600 -0.066 0.000 1.048 126 K CA 1.845 58.054 56.287 -0.131 0.000 0.927 126 K CB -0.303 32.169 32.500 -0.046 0.000 0.712 126 K HN 0.321 nan 8.250 nan 0.000 0.441 127 V N 1.326 121.174 119.914 -0.110 0.000 2.548 127 V HA -0.161 3.954 4.120 -0.008 0.000 0.249 127 V C 2.038 178.146 176.094 0.022 0.000 1.055 127 V CA 1.259 63.546 62.300 -0.022 0.000 1.065 127 V CB -0.140 31.635 31.823 -0.079 0.000 0.681 127 V HN 0.322 nan 8.190 nan 0.000 0.462 128 L N -0.729 120.413 121.223 -0.136 0.000 2.027 128 L HA -0.172 4.163 4.340 -0.008 0.000 0.206 128 L C 2.494 179.440 176.870 0.127 0.000 1.074 128 L CA 2.197 56.978 54.840 -0.098 0.000 0.745 128 L CB -0.897 41.060 42.059 -0.170 0.000 0.898 128 L HN 0.426 nan 8.230 nan 0.000 0.433 129 H N -0.820 118.241 119.070 -0.015 0.000 2.387 129 H HA -0.114 4.437 4.556 -0.007 0.000 0.299 129 H C 2.218 177.559 175.328 0.021 0.000 1.090 129 H CA 0.598 56.651 56.048 0.009 0.000 1.332 129 H CB -0.044 29.724 29.762 0.011 0.000 1.386 129 H HN 0.416 nan 8.280 nan 0.000 0.516 130 G N -0.462 108.432 108.800 0.157 0.000 2.509 130 G HA2 -0.167 3.789 3.960 -0.008 0.000 0.218 130 G HA3 -0.167 3.789 3.960 -0.008 0.000 0.218 130 G C 1.395 176.343 174.900 0.080 0.000 1.124 130 G CA 0.668 45.830 45.100 0.103 0.000 0.776 130 G HN 0.251 nan 8.290 nan 0.000 0.547 131 S N 0.672 116.435 115.700 0.105 0.000 2.556 131 S HA 0.117 4.582 4.470 -0.008 0.000 0.216 131 S C 0.794 175.398 174.600 0.007 0.000 0.970 131 S CA -0.210 58.029 58.200 0.064 0.000 0.912 131 S CB 0.131 63.444 63.200 0.189 0.000 0.790 131 S HN 0.458 nan 8.310 nan 0.000 0.504 132 N N 0.512 119.230 118.700 0.030 0.000 2.815 132 N HA -0.117 4.619 4.740 -0.008 0.000 0.249 132 N C -0.971 174.530 175.510 -0.014 0.000 1.114 132 N CA 0.392 53.439 53.050 -0.005 0.000 0.717 132 N CB -1.702 36.764 38.487 -0.036 0.000 1.074 132 N HN 0.257 nan 8.380 nan 0.000 0.555 133 V N 1.692 121.627 119.914 0.035 0.000 2.448 133 V HA 0.599 4.714 4.120 -0.008 0.000 0.295 133 V C 0.779 176.936 176.094 0.105 0.000 1.025 133 V CA -0.968 61.352 62.300 0.034 0.000 0.859 133 V CB 1.922 33.764 31.823 0.031 0.000 0.988 133 V HN 0.229 nan 8.190 nan 0.000 0.431 134 I N 0.933 121.539 120.570 0.061 0.000 2.460 134 I HA 0.523 4.689 4.170 -0.008 0.000 0.298 134 I C 1.150 177.343 176.117 0.127 0.000 0.989 134 I CA -0.536 60.832 61.300 0.114 0.000 1.173 134 I CB 1.488 39.489 38.000 0.002 0.000 1.338 134 I HN 0.630 nan 8.210 nan 0.000 0.456 135 H N 5.995 125.125 119.070 0.099 0.000 2.343 135 H HA 0.050 4.602 4.556 -0.007 0.000 0.303 135 H C 0.983 176.316 175.328 0.009 0.000 1.068 135 H CA 2.003 58.090 56.048 0.064 0.000 1.359 135 H CB 0.395 30.174 29.762 0.028 0.000 1.402 135 H HN 0.843 nan 8.280 nan 0.000 0.515 136 R N -0.873 119.760 120.500 0.221 0.000 3.749 136 R HA -0.190 4.145 4.340 -0.008 0.000 0.476 136 R C -0.265 176.140 176.300 0.174 0.000 0.814 136 R CA 1.428 57.611 56.100 0.138 0.000 1.494 136 R CB -1.521 28.784 30.300 0.008 0.000 2.164 136 R HN 0.343 nan 8.270 nan 0.000 0.473 137 D N 0.512 121.129 120.400 0.362 0.000 2.895 137 D HA 0.267 4.902 4.640 -0.008 0.000 0.350 137 D C -0.643 175.677 176.300 0.033 0.000 1.389 137 D CA -0.173 53.937 54.000 0.182 0.000 0.812 137 D CB 0.330 41.163 40.800 0.054 0.000 1.164 137 D HN 0.105 nan 8.370 nan 0.000 0.455 138 L N 1.770 122.914 121.223 -0.132 0.000 2.360 138 L HA 0.361 4.697 4.340 -0.008 0.000 0.276 138 L C 0.452 177.118 176.870 -0.340 0.000 1.121 138 L CA 0.241 54.844 54.840 -0.396 0.000 0.845 138 L CB 0.498 42.349 42.059 -0.348 0.000 1.143 138 L HN 0.094 nan 8.230 nan 0.000 0.452 139 K N 1.905 122.025 120.400 -0.466 0.000 2.642 139 K HA 0.405 4.721 4.320 -0.008 0.000 0.290 139 K C -2.815 173.490 176.600 -0.492 0.000 1.006 139 K CA -1.529 54.312 56.287 -0.742 0.000 0.869 139 K CB 1.140 32.998 32.500 -1.069 0.000 1.499 139 K HN -0.100 nan 8.250 nan 0.000 0.403 140 P HA -0.285 nan 4.420 nan 0.000 0.216 140 P C 1.266 178.454 177.300 -0.188 0.000 1.154 140 P CA 2.235 65.198 63.100 -0.228 0.000 0.865 140 P CB 0.047 31.699 31.700 -0.080 0.000 0.789 141 S N -2.024 113.568 115.700 -0.180 0.000 2.474 141 S HA -0.074 4.392 4.470 -0.008 0.000 0.235 141 S C 1.462 175.952 174.600 -0.183 0.000 0.997 141 S CA 0.953 59.063 58.200 -0.149 0.000 0.949 141 S CB -1.004 62.084 63.200 -0.187 0.000 0.766 141 S HN 0.077 nan 8.310 nan 0.000 0.517 142 N N 1.067 119.624 118.700 -0.237 0.000 2.268 142 N HA 0.351 5.087 4.740 -0.008 0.000 0.204 142 N C -0.813 174.539 175.510 -0.264 0.000 1.124 142 N CA 0.107 53.009 53.050 -0.248 0.000 0.838 142 N CB 0.268 38.593 38.487 -0.270 0.000 0.994 142 N HN 0.477 nan 8.380 nan 0.000 0.489 143 L N 1.368 122.444 121.223 -0.244 0.000 2.316 143 L HA 0.450 4.785 4.340 -0.008 0.000 0.280 143 L C -0.307 176.438 176.870 -0.208 0.000 1.006 143 L CA -0.505 54.191 54.840 -0.239 0.000 0.836 143 L CB 1.532 43.426 42.059 -0.274 0.000 1.221 143 L HN -0.212 nan 8.230 nan 0.000 0.418 144 L N 4.461 125.586 121.223 -0.164 0.000 2.350 144 L HA 0.527 4.862 4.340 -0.008 0.000 0.275 144 L C -0.286 176.510 176.870 -0.124 0.000 1.099 144 L CA -0.524 54.238 54.840 -0.129 0.000 0.808 144 L CB 1.408 43.411 42.059 -0.093 0.000 1.149 144 L HN 0.406 nan 8.230 nan 0.000 0.442 145 I N 1.945 122.449 120.570 -0.110 0.000 2.582 145 I HA 0.405 4.571 4.170 -0.008 0.000 0.292 145 I C -0.399 175.707 176.117 -0.017 0.000 1.066 145 I CA -0.602 60.651 61.300 -0.078 0.000 1.053 145 I CB 1.796 39.701 38.000 -0.158 0.000 1.241 145 I HN 0.554 nan 8.210 nan 0.000 0.421 146 N N 1.805 120.524 118.700 0.032 0.000 2.483 146 N HA 0.361 5.096 4.740 -0.008 0.000 0.285 146 N C 0.926 176.475 175.510 0.065 0.000 1.210 146 N CA -0.475 52.602 53.050 0.044 0.000 0.931 146 N CB 1.612 40.132 38.487 0.055 0.000 1.220 146 N HN 0.396 nan 8.380 nan 0.000 0.542 147 S N 0.312 116.045 115.700 0.055 0.000 2.440 147 S HA -0.151 4.314 4.470 -0.008 0.000 0.238 147 S C 1.122 175.764 174.600 0.071 0.000 1.010 147 S CA 0.965 59.197 58.200 0.054 0.000 0.972 147 S CB -0.362 62.864 63.200 0.043 0.000 0.774 147 S HN 0.652 nan 8.310 nan 0.000 0.501 148 N N 0.233 118.988 118.700 0.092 0.000 2.314 148 N HA 0.077 4.812 4.740 -0.008 0.000 0.200 148 N C 0.234 175.854 175.510 0.184 0.000 1.135 148 N CA 0.060 53.180 53.050 0.116 0.000 0.835 148 N CB -0.944 37.609 38.487 0.111 0.000 0.989 148 N HN 0.267 nan 8.380 nan 0.000 0.478 149 C N -0.455 118.957 119.300 0.186 0.000 4.497 149 C HA -0.161 4.295 4.460 -0.008 0.000 0.268 149 C C -0.347 174.807 174.990 0.273 0.000 1.343 149 C CA 0.032 59.221 59.018 0.285 0.000 1.742 149 C CB -2.486 25.381 27.740 0.212 0.000 1.450 149 C HN 0.488 nan 8.230 nan 0.000 0.733 150 D N 0.302 120.814 120.400 0.187 0.000 2.414 150 D HA 0.466 5.101 4.640 -0.008 0.000 0.242 150 D C -0.002 176.318 176.300 0.034 0.000 1.129 150 D CA 0.438 54.489 54.000 0.085 0.000 0.885 150 D CB 0.723 41.579 40.800 0.093 0.000 1.198 150 D HN 0.627 nan 8.370 nan 0.000 0.437 151 L N 1.689 122.885 121.223 -0.045 0.000 2.362 151 L HA 0.443 4.778 4.340 -0.008 0.000 0.275 151 L C -0.988 175.848 176.870 -0.056 0.000 0.998 151 L CA -0.643 54.157 54.840 -0.065 0.000 0.820 151 L CB 1.133 43.139 42.059 -0.090 0.000 1.270 151 L HN 0.157 nan 8.230 nan 0.000 0.415 152 K N 4.579 124.946 120.400 -0.055 0.000 2.471 152 K HA 0.478 4.793 4.320 -0.008 0.000 0.252 152 K C -1.204 175.368 176.600 -0.047 0.000 0.938 152 K CA -0.855 55.422 56.287 -0.016 0.000 0.796 152 K CB 2.665 35.173 32.500 0.015 0.000 1.161 152 K HN 0.353 nan 8.250 nan 0.000 0.425 153 V N 2.465 122.366 119.914 -0.020 0.000 2.686 153 V HA 0.156 4.271 4.120 -0.008 0.000 0.295 153 V C 0.642 176.678 176.094 -0.097 0.000 1.055 153 V CA -0.421 61.822 62.300 -0.094 0.000 1.050 153 V CB 0.474 32.261 31.823 -0.061 0.000 0.984 153 V HN 1.067 nan 8.190 nan 0.000 0.482 154 C N 1.528 120.612 119.300 -0.359 0.000 3.308 154 C HA 0.790 5.245 4.460 -0.008 0.000 0.360 154 C C -0.068 174.468 174.990 -0.757 0.000 1.695 154 C CA -0.681 58.054 59.018 -0.472 0.000 1.366 154 C CB 1.410 29.035 27.740 -0.192 0.000 2.121 154 C HN 0.815 nan 8.230 nan 0.000 0.442 155 D N -0.453 119.637 120.400 -0.517 0.000 2.848 155 D HA -0.137 4.498 4.640 -0.008 0.000 0.245 155 D C -0.293 175.682 176.300 -0.541 0.000 1.122 155 D CA 0.492 54.275 54.000 -0.362 0.000 0.769 155 D CB -1.280 39.374 40.800 -0.243 0.000 1.025 155 D HN 0.586 nan 8.370 nan 0.000 0.423 156 F N -0.853 119.020 119.950 -0.128 0.000 2.773 156 F HA 0.296 4.819 4.527 -0.008 0.000 0.304 156 F C 2.420 178.093 175.800 -0.210 0.000 1.129 156 F CA 0.416 58.268 58.000 -0.246 0.000 1.378 156 F CB 0.254 39.208 39.000 -0.077 0.000 1.095 156 F HN 0.280 nan 8.300 nan 0.000 0.565 157 G N -0.186 108.545 108.800 -0.115 0.000 2.471 157 G HA2 -0.157 3.798 3.960 -0.008 0.000 0.219 157 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.219 157 G C 1.413 176.168 174.900 -0.241 0.000 1.125 157 G CA 0.511 45.504 45.100 -0.179 0.000 0.775 157 G HN 0.257 nan 8.290 nan 0.000 0.548 158 L N 0.904 121.963 121.223 -0.273 0.000 2.592 158 L HA 0.458 4.794 4.340 -0.008 0.000 0.227 158 L C 1.819 178.587 176.870 -0.170 0.000 1.127 158 L CA -0.371 54.338 54.840 -0.220 0.000 0.884 158 L CB -0.264 41.671 42.059 -0.206 0.000 1.065 158 L HN 0.191 nan 8.230 nan 0.000 0.457 159 A N 0.054 122.797 122.820 -0.128 0.000 2.448 159 A HA 0.482 4.797 4.320 -0.008 0.000 0.239 159 A C 0.394 178.028 177.584 0.084 0.000 1.080 159 A CA 0.066 52.102 52.037 -0.002 0.000 0.779 159 A CB 0.253 19.347 19.000 0.157 0.000 1.026 159 A HN 0.184 nan 8.150 nan 0.000 0.499 160 R N -0.116 120.406 120.500 0.038 0.000 2.808 160 R HA 0.512 4.847 4.340 -0.008 0.000 0.272 160 R C -1.373 174.964 176.300 0.061 0.000 0.995 160 R CA -0.658 55.465 56.100 0.038 0.000 0.917 160 R CB 1.424 31.442 30.300 -0.470 0.000 1.217 160 R HN 0.685 nan 8.270 nan 0.000 0.471 161 I N 2.675 123.306 120.570 0.102 0.000 2.331 161 I HA 0.302 4.467 4.170 -0.008 0.000 0.292 161 I C 0.501 176.652 176.117 0.056 0.000 0.998 161 I CA -0.514 60.784 61.300 -0.002 0.000 1.267 161 I CB 0.966 38.924 38.000 -0.069 0.000 1.386 161 I HN 0.317 nan 8.210 nan 0.000 0.476 162 I N 6.091 126.677 120.570 0.028 0.000 2.556 162 I HA 0.096 4.262 4.170 -0.008 0.000 0.284 162 I C 0.051 176.206 176.117 0.063 0.000 1.114 162 I CA 0.622 61.963 61.300 0.068 0.000 1.418 162 I CB 0.373 38.386 38.000 0.022 0.000 1.394 162 I HN 0.587 nan 8.210 nan 0.000 0.552 181 E N 0.845 120.939 120.200 -0.176 0.000 2.256 181 E HA 0.629 4.974 4.350 -0.008 0.000 0.267 181 E C -1.289 175.195 176.600 -0.193 0.000 0.892 181 E CA -1.043 55.260 56.400 -0.161 0.000 0.775 181 E CB 1.701 31.361 29.700 -0.066 0.000 1.207 181 E HN 0.585 nan 8.360 nan 0.000 0.420 182 Y N 1.239 121.417 120.300 -0.203 0.000 2.425 182 Y HA 0.291 4.836 4.550 -0.007 0.000 0.331 182 Y C -0.177 175.641 175.900 -0.137 0.000 1.157 182 Y CA -0.173 57.800 58.100 -0.212 0.000 1.372 182 Y CB 1.075 39.356 38.460 -0.299 0.000 1.253 182 Y HN 0.284 nan 8.280 nan 0.000 0.536 183 V N 3.340 123.326 119.914 0.121 0.000 3.001 183 V HA 0.637 4.752 4.120 -0.008 0.000 0.314 183 V C -0.220 175.914 176.094 0.067 0.000 1.099 183 V CA -1.320 61.020 62.300 0.067 0.000 0.989 183 V CB 1.774 33.619 31.823 0.037 0.000 1.040 183 V HN 0.894 nan 8.190 nan 0.000 0.434 184 A N 1.338 124.194 122.820 0.061 0.000 2.406 184 A HA 0.470 4.785 4.320 -0.008 0.000 0.243 184 A C 0.598 178.231 177.584 0.083 0.000 1.082 184 A CA 0.098 52.175 52.037 0.067 0.000 0.786 184 A CB -0.137 18.929 19.000 0.110 0.000 1.029 184 A HN 0.846 nan 8.150 nan 0.000 0.495 185 T N 0.906 115.510 114.554 0.083 0.000 2.946 185 T HA 0.098 4.443 4.350 -0.008 0.000 0.311 185 T C 1.801 176.591 174.700 0.150 0.000 1.063 185 T CA 0.768 62.907 62.100 0.064 0.000 1.139 185 T CB 0.335 69.240 68.868 0.061 0.000 0.994 185 T HN 0.753 nan 8.240 nan 0.000 0.547 186 R N 1.849 122.403 120.500 0.089 0.000 2.127 186 R HA -0.118 4.218 4.340 -0.008 0.000 0.238 186 R C 1.397 177.883 176.300 0.310 0.000 1.134 186 R CA 1.523 57.732 56.100 0.182 0.000 0.975 186 R CB -0.307 30.105 30.300 0.186 0.000 0.865 186 R HN 0.578 nan 8.270 nan 0.000 0.447 187 W N 0.430 121.746 121.300 0.027 0.000 2.364 187 W HA -0.087 4.568 4.660 -0.007 0.000 0.281 187 W C 0.824 177.134 176.519 -0.348 0.000 1.219 187 W CA 0.479 57.707 57.345 -0.194 0.000 1.220 187 W CB -0.598 28.625 29.460 -0.395 0.000 1.127 187 W HN 0.198 nan 8.180 nan 0.000 0.556 188 Y N -1.350 119.189 120.300 0.397 0.000 2.584 188 Y HA 0.308 4.853 4.550 -0.008 0.000 0.254 188 Y C 1.129 177.267 175.900 0.397 0.000 1.177 188 Y CA -0.625 57.689 58.100 0.355 0.000 1.216 188 Y CB -0.211 38.374 38.460 0.209 0.000 1.172 188 Y HN -0.373 nan 8.280 nan 0.000 0.529 189 R N 1.572 122.301 120.500 0.382 0.000 2.357 189 R HA 0.616 4.951 4.340 -0.008 0.000 0.296 189 R C 0.122 176.396 176.300 -0.044 0.000 1.052 189 R CA -0.441 55.787 56.100 0.213 0.000 0.988 189 R CB 0.742 31.116 30.300 0.123 0.000 1.025 189 R HN 0.234 nan 8.270 nan 0.000 0.469 190 A N 5.925 128.591 122.820 -0.257 0.000 2.531 190 A HA 0.125 4.440 4.320 -0.008 0.000 0.236 190 A C -1.465 175.694 177.584 -0.709 0.000 1.062 190 A CA -1.080 50.400 52.037 -0.929 0.000 0.760 190 A CB 0.083 18.814 19.000 -0.447 0.000 0.995 190 A HN 0.658 nan 8.150 nan 0.000 0.501 191 P HA -0.244 nan 4.420 nan 0.000 0.215 191 P C 1.107 178.257 177.300 -0.249 0.000 1.153 191 P CA 1.694 64.501 63.100 -0.489 0.000 0.853 191 P CB -0.012 31.424 31.700 -0.440 0.000 0.788 192 E N 0.527 120.520 120.200 -0.346 0.000 2.209 192 E HA -0.103 4.242 4.350 -0.008 0.000 0.196 192 E C 1.862 178.389 176.600 -0.121 0.000 0.993 192 E CA 1.151 57.417 56.400 -0.223 0.000 0.819 192 E CB -1.418 28.105 29.700 -0.296 0.000 0.745 192 E HN 0.129 nan 8.360 nan 0.000 0.477 193 V N 2.077 121.914 119.914 -0.129 0.000 2.548 193 V HA -0.187 3.929 4.120 -0.008 0.000 0.249 193 V C 2.504 178.582 176.094 -0.025 0.000 1.055 193 V CA 1.992 64.254 62.300 -0.063 0.000 1.065 193 V CB -0.691 31.109 31.823 -0.039 0.000 0.681 193 V HN 0.405 nan 8.190 nan 0.000 0.462 194 M N -1.867 117.735 119.600 0.002 0.000 2.495 194 M HA 0.272 4.747 4.480 -0.008 0.000 0.237 194 M C 1.354 177.761 176.300 0.178 0.000 1.131 194 M CA 1.216 56.578 55.300 0.103 0.000 1.032 194 M CB -0.059 32.667 32.600 0.210 0.000 1.513 194 M HN 0.178 nan 8.290 nan 0.000 0.488 195 L N 0.592 121.876 121.223 0.101 0.000 2.731 195 L HA 0.494 4.829 4.340 -0.008 0.000 0.240 195 L C 0.998 177.893 176.870 0.042 0.000 1.120 195 L CA 0.646 55.560 54.840 0.123 0.000 0.913 195 L CB 0.533 42.697 42.059 0.175 0.000 1.213 195 L HN 0.597 nan 8.230 nan 0.000 0.515 196 T N -2.466 112.084 114.554 -0.005 0.000 2.669 196 T HA 0.547 4.892 4.350 -0.008 0.000 0.302 196 T C -0.249 174.417 174.700 -0.057 0.000 1.659 196 T CA 0.161 62.243 62.100 -0.031 0.000 0.979 196 T CB 0.078 68.936 68.868 -0.017 0.000 1.895 196 T HN -0.209 nan 8.240 nan 0.000 0.466 197 S N 0.514 116.174 115.700 -0.067 0.000 3.208 197 S HA 0.702 5.168 4.470 -0.008 0.000 0.195 197 S C 0.713 175.243 174.600 -0.116 0.000 1.394 197 S CA 0.370 58.513 58.200 -0.094 0.000 1.127 197 S CB -1.074 62.073 63.200 -0.089 0.000 1.282 197 S HN 1.679 nan 8.310 nan 0.000 0.513 198 A N 1.421 124.175 122.820 -0.110 0.000 2.511 198 A HA 0.559 4.874 4.320 -0.008 0.000 0.242 198 A C 0.912 178.391 177.584 -0.175 0.000 1.069 198 A CA 0.252 52.220 52.037 -0.115 0.000 0.763 198 A CB -0.407 18.537 19.000 -0.094 0.000 1.001 198 A HN 1.135 nan 8.150 nan 0.000 0.498 199 K N 2.235 122.549 120.400 -0.144 0.000 2.401 199 K HA 0.394 4.709 4.320 -0.008 0.000 0.278 199 K C -0.347 176.196 176.600 -0.096 0.000 1.018 199 K CA -0.126 56.060 56.287 -0.169 0.000 0.981 199 K CB -0.182 32.268 32.500 -0.082 0.000 0.933 199 K HN 0.554 nan 8.250 nan 0.000 0.477 200 Y N 0.959 121.255 120.300 -0.006 0.000 2.811 200 Y HA 0.248 4.793 4.550 -0.008 0.000 0.334 200 Y C 1.366 177.251 175.900 -0.024 0.000 1.247 200 Y CA 0.957 59.053 58.100 -0.006 0.000 1.526 200 Y CB 0.566 39.033 38.460 0.013 0.000 1.284 200 Y HN 0.725 nan 8.280 nan 0.000 0.586 201 S N 2.500 118.284 115.700 0.141 0.000 2.550 201 S HA 0.471 4.937 4.470 -0.008 0.000 0.270 201 S C 0.444 175.018 174.600 -0.043 0.000 1.145 201 S CA -1.022 57.195 58.200 0.028 0.000 0.852 201 S CB 1.275 64.484 63.200 0.015 0.000 1.119 201 S HN 0.696 nan 8.310 nan 0.000 0.465 202 R N 1.613 122.013 120.500 -0.166 0.000 2.120 202 R HA -0.019 4.317 4.340 -0.008 0.000 0.234 202 R C 2.393 178.672 176.300 -0.034 0.000 1.123 202 R CA 1.536 57.401 56.100 -0.392 0.000 0.975 202 R CB -0.662 29.320 30.300 -0.529 0.000 0.866 202 R HN 0.734 nan 8.270 nan 0.000 0.446 203 A N 1.995 124.829 122.820 0.022 0.000 2.024 203 A HA -0.227 4.088 4.320 -0.008 0.000 0.220 203 A C 2.224 179.899 177.584 0.152 0.000 1.164 203 A CA 1.790 53.885 52.037 0.097 0.000 0.643 203 A CB -0.625 18.412 19.000 0.062 0.000 0.806 203 A HN 0.483 nan 8.150 nan 0.000 0.451 204 M N -1.518 118.154 119.600 0.121 0.000 2.175 204 M HA -0.106 4.370 4.480 -0.008 0.000 0.264 204 M C 1.099 177.542 176.300 0.239 0.000 1.063 204 M CA 2.306 57.704 55.300 0.163 0.000 1.119 204 M CB -0.620 32.051 32.600 0.118 0.000 1.377 204 M HN 0.074 nan 8.290 nan 0.000 0.415 205 D N 1.064 121.599 120.400 0.225 0.000 2.144 205 D HA -0.076 4.560 4.640 -0.008 0.000 0.200 205 D C 2.334 178.755 176.300 0.202 0.000 0.978 205 D CA 1.254 55.396 54.000 0.237 0.000 0.833 205 D CB -0.256 40.757 40.800 0.355 0.000 0.961 205 D HN 0.295 nan 8.370 nan 0.000 0.470 206 V N 0.916 120.966 119.914 0.227 0.000 2.407 206 V HA -0.197 3.918 4.120 -0.008 0.000 0.248 206 V C 2.163 178.347 176.094 0.150 0.000 1.055 206 V CA 1.215 63.609 62.300 0.157 0.000 1.049 206 V CB -0.449 31.471 31.823 0.162 0.000 0.662 206 V HN 0.415 nan 8.190 nan 0.000 0.455 207 W N 1.043 122.387 121.300 0.074 0.000 2.335 207 W HA -0.220 4.436 4.660 -0.006 0.000 0.311 207 W C 2.494 179.077 176.519 0.107 0.000 1.213 207 W CA 2.095 59.490 57.345 0.084 0.000 1.274 207 W CB -0.441 29.063 29.460 0.072 0.000 1.148 207 W HN 0.334 nan 8.180 nan 0.000 0.498 208 S N 0.459 116.327 115.700 0.280 0.000 2.370 208 S HA -0.228 4.237 4.470 -0.008 0.000 0.226 208 S C 1.864 176.487 174.600 0.037 0.000 1.033 208 S CA 1.735 60.064 58.200 0.215 0.000 1.011 208 S CB -0.988 62.335 63.200 0.204 0.000 0.852 208 S HN 0.341 nan 8.310 nan 0.000 0.457 209 C N 1.447 120.738 119.300 -0.015 0.000 2.425 209 C HA -0.014 4.442 4.460 -0.008 0.000 0.277 209 C C 2.919 177.825 174.990 -0.140 0.000 1.280 209 C CA 0.510 59.478 59.018 -0.083 0.000 1.744 209 C CB -1.781 25.914 27.740 -0.075 0.000 1.989 209 C HN 0.741 nan 8.230 nan 0.000 0.491 210 G N -0.731 107.953 108.800 -0.194 0.000 2.418 210 G HA2 -0.243 3.713 3.960 -0.008 0.000 0.217 210 G HA3 -0.243 3.713 3.960 -0.008 0.000 0.217 210 G C 1.573 176.279 174.900 -0.324 0.000 1.158 210 G CA 1.383 46.308 45.100 -0.291 0.000 0.771 210 G HN 0.573 nan 8.290 nan 0.000 0.545 211 C N 0.298 119.411 119.300 -0.310 0.000 2.425 211 C HA 0.047 4.502 4.460 -0.008 0.000 0.277 211 C C 2.823 177.767 174.990 -0.077 0.000 1.280 211 C CA 0.406 59.307 59.018 -0.196 0.000 1.744 211 C CB -0.962 26.785 27.740 0.012 0.000 1.989 211 C HN 0.470 nan 8.230 nan 0.000 0.491 212 I N 0.209 120.764 120.570 -0.025 0.000 2.252 212 I HA -0.179 3.986 4.170 -0.008 0.000 0.245 212 I C 2.452 178.453 176.117 -0.194 0.000 1.102 212 I CA 1.116 62.383 61.300 -0.055 0.000 1.385 212 I CB -0.421 37.517 38.000 -0.103 0.000 1.064 212 I HN 0.260 nan 8.210 nan 0.000 0.414 213 L N 1.142 122.197 121.223 -0.280 0.000 2.056 213 L HA -0.110 4.225 4.340 -0.008 0.000 0.207 213 L C 2.541 179.001 176.870 -0.682 0.000 1.078 213 L CA 2.099 56.640 54.840 -0.497 0.000 0.749 213 L CB -0.847 40.935 42.059 -0.462 0.000 0.901 213 L HN 0.181 nan 8.230 nan 0.000 0.433 214 A N -0.900 121.655 122.820 -0.441 0.000 1.940 214 A HA -0.278 4.038 4.320 -0.008 0.000 0.219 214 A C 2.331 179.767 177.584 -0.246 0.000 1.176 214 A CA 1.885 53.720 52.037 -0.336 0.000 0.631 214 A CB -0.705 18.114 19.000 -0.301 0.000 0.814 214 A HN 0.626 nan 8.150 nan 0.000 0.446 215 E N -0.363 119.711 120.200 -0.210 0.000 2.106 215 E HA -0.114 4.232 4.350 -0.008 0.000 0.192 215 E C 1.896 178.435 176.600 -0.101 0.000 0.984 215 E CA 0.809 57.147 56.400 -0.103 0.000 0.806 215 E CB -0.178 29.515 29.700 -0.011 0.000 0.750 215 E HN 0.636 nan 8.360 nan 0.000 0.458 216 L N -0.010 121.091 121.223 -0.204 0.000 2.046 216 L HA -0.179 4.157 4.340 -0.008 0.000 0.208 216 L C 2.193 179.027 176.870 -0.059 0.000 1.077 216 L CA 0.892 55.639 54.840 -0.156 0.000 0.747 216 L CB -0.331 41.590 42.059 -0.231 0.000 0.896 216 L HN 0.191 nan 8.230 nan 0.000 0.432 217 F N -0.879 118.985 119.950 -0.142 0.000 2.128 217 F HA -0.162 4.362 4.527 -0.006 0.000 0.295 217 F C 2.194 177.956 175.800 -0.064 0.000 1.100 217 F CA 0.830 58.700 58.000 -0.216 0.000 1.260 217 F CB -0.896 37.720 39.000 -0.640 0.000 1.009 217 F HN -0.037 nan 8.300 nan 0.000 0.476 218 L N 0.223 121.569 121.223 0.205 0.000 2.240 218 L HA 0.050 4.385 4.340 -0.008 0.000 0.211 218 L C 1.086 178.031 176.870 0.125 0.000 1.106 218 L CA 1.166 56.166 54.840 0.265 0.000 0.793 218 L CB -0.352 41.848 42.059 0.235 0.000 0.927 218 L HN 0.213 nan 8.230 nan 0.000 0.446 219 R N -0.432 120.113 120.500 0.074 0.000 3.872 219 R HA -0.184 4.151 4.340 -0.008 0.000 0.341 219 R C -0.300 176.012 176.300 0.020 0.000 1.172 219 R CA 0.943 57.068 56.100 0.042 0.000 0.901 219 R CB -2.027 28.305 30.300 0.054 0.000 1.422 219 R HN 0.622 nan 8.270 nan 0.000 0.523 220 R N -2.056 118.450 120.500 0.011 0.000 2.690 220 R HA 0.470 4.806 4.340 -0.008 0.000 0.269 220 R C -3.360 172.914 176.300 -0.044 0.000 1.037 220 R CA -2.090 54.007 56.100 -0.005 0.000 0.877 220 R CB 1.299 31.585 30.300 -0.023 0.000 1.255 220 R HN -0.290 nan 8.270 nan 0.000 0.467 221 P HA 0.063 nan 4.420 nan 0.000 0.265 221 P C 0.159 177.272 177.300 -0.312 0.000 1.193 221 P CA -0.149 62.849 63.100 -0.169 0.000 0.765 221 P CB 0.595 32.150 31.700 -0.243 0.000 0.823 222 I N 1.979 122.299 120.570 -0.416 0.000 2.716 222 I HA -0.011 4.155 4.170 -0.008 0.000 0.259 222 I C -0.046 175.671 176.117 -0.666 0.000 1.172 222 I CA 0.895 61.843 61.300 -0.587 0.000 1.478 222 I CB 0.235 37.738 38.000 -0.828 0.000 1.104 222 I HN 0.146 nan 8.210 nan 0.000 0.439 223 F N 2.503 122.255 119.950 -0.330 0.000 2.530 223 F HA 0.382 4.905 4.527 -0.007 0.000 0.318 223 F C -2.188 173.234 175.800 -0.630 0.000 1.356 223 F CA -3.112 54.671 58.000 -0.362 0.000 1.135 223 F CB -0.014 38.869 39.000 -0.195 0.000 1.315 223 F HN -0.031 nan 8.300 nan 0.000 0.549 224 P HA 0.111 nan 4.420 nan 0.000 0.226 224 P C 0.699 177.617 177.300 -0.637 0.000 1.783 224 P CA 0.245 62.453 63.100 -1.487 0.000 0.980 224 P CB 0.138 31.067 31.700 -1.284 0.000 1.967 225 G N 1.637 110.256 108.800 -0.303 0.000 2.353 225 G HA2 -0.058 3.897 3.960 -0.008 0.000 0.239 225 G HA3 -0.058 3.897 3.960 -0.008 0.000 0.239 225 G C 0.994 176.141 174.900 0.412 0.000 1.295 225 G CA -0.486 44.620 45.100 0.009 0.000 0.884 225 G HN 0.275 nan 8.290 nan 0.000 0.537 226 R N 0.567 121.416 120.500 0.582 0.000 2.236 226 R HA 0.108 4.444 4.340 -0.008 0.000 0.208 226 R C 0.049 176.517 176.300 0.280 0.000 1.036 226 R CA 1.215 57.543 56.100 0.381 0.000 1.001 226 R CB 0.102 30.525 30.300 0.205 0.000 0.896 226 R HN 0.873 nan 8.270 nan 0.000 0.464 227 D N -3.954 116.620 120.400 0.291 0.000 2.738 227 D HA -0.119 4.517 4.640 -0.008 0.000 0.308 227 D C 0.288 176.737 176.300 0.248 0.000 1.311 227 D CA -0.797 53.345 54.000 0.237 0.000 0.799 227 D CB -0.141 40.778 40.800 0.197 0.000 1.332 227 D HN -0.131 nan 8.370 nan 0.000 0.441 228 Y N 0.641 120.999 120.300 0.096 0.000 2.114 228 Y HA -0.217 4.329 4.550 -0.007 0.000 0.282 228 Y C 2.391 178.345 175.900 0.089 0.000 1.165 228 Y CA 2.507 60.644 58.100 0.061 0.000 1.148 228 Y CB -0.059 38.408 38.460 0.012 0.000 0.972 228 Y HN 0.486 nan 8.280 nan 0.000 0.504 229 R N -1.020 119.453 120.500 -0.044 0.000 2.070 229 R HA -0.257 4.079 4.340 -0.008 0.000 0.233 229 R C 2.340 178.649 176.300 0.015 0.000 1.137 229 R CA 2.020 58.059 56.100 -0.102 0.000 0.945 229 R CB -0.864 29.529 30.300 0.155 0.000 0.845 229 R HN 0.551 nan 8.270 nan 0.000 0.430 230 H N 0.364 119.434 119.070 0.001 0.000 2.387 230 H HA -0.130 4.422 4.556 -0.007 0.000 0.299 230 H C 2.023 177.333 175.328 -0.031 0.000 1.090 230 H CA 2.145 58.200 56.048 0.011 0.000 1.332 230 H CB -0.146 29.644 29.762 0.047 0.000 1.386 230 H HN 0.246 nan 8.280 nan 0.000 0.516 231 Q N 0.334 120.086 119.800 -0.080 0.000 2.061 231 Q HA -0.087 4.249 4.340 -0.008 0.000 0.204 231 Q C 2.408 178.222 176.000 -0.311 0.000 0.984 231 Q CA 1.917 57.615 55.803 -0.175 0.000 0.846 231 Q CB -0.482 28.233 28.738 -0.038 0.000 0.902 231 Q HN 0.602 nan 8.270 nan 0.000 0.421 232 L N -0.461 120.580 121.223 -0.304 0.000 2.141 232 L HA -0.146 4.189 4.340 -0.008 0.000 0.209 232 L C 2.162 178.856 176.870 -0.294 0.000 1.094 232 L CA 0.401 54.993 54.840 -0.412 0.000 0.763 232 L CB -0.465 41.462 42.059 -0.220 0.000 0.908 232 L HN 0.279 nan 8.230 nan 0.000 0.437 233 L N -0.249 120.921 121.223 -0.089 0.000 2.056 233 L HA -0.171 4.164 4.340 -0.008 0.000 0.207 233 L C 2.291 179.112 176.870 -0.082 0.000 1.078 233 L CA 1.713 56.593 54.840 0.065 0.000 0.749 233 L CB -0.413 41.730 42.059 0.140 0.000 0.901 233 L HN 0.110 nan 8.230 nan 0.000 0.433 234 L N -1.352 119.726 121.223 -0.242 0.000 2.056 234 L HA -0.232 4.104 4.340 -0.008 0.000 0.207 234 L C 2.488 179.211 176.870 -0.245 0.000 1.078 234 L CA 1.313 56.022 54.840 -0.218 0.000 0.749 234 L CB -0.472 41.454 42.059 -0.221 0.000 0.901 234 L HN 0.250 nan 8.230 nan 0.000 0.433 235 I N -0.798 119.403 120.570 -0.616 0.000 2.179 235 I HA -0.307 3.859 4.170 -0.008 0.000 0.242 235 I C 2.301 178.172 176.117 -0.410 0.000 1.088 235 I CA 1.477 62.184 61.300 -0.989 0.000 1.357 235 I CB -0.278 37.053 38.000 -1.115 0.000 1.051 235 I HN 0.090 nan 8.210 nan 0.000 0.409 236 F N 0.866 120.738 119.950 -0.129 0.000 2.365 236 F HA -0.026 4.496 4.527 -0.008 0.000 0.300 236 F C 2.461 178.219 175.800 -0.069 0.000 1.090 236 F CA 0.896 58.885 58.000 -0.018 0.000 1.408 236 F CB -1.526 37.510 39.000 0.061 0.000 1.060 236 F HN 0.011 nan 8.300 nan 0.000 0.534 237 G N -0.189 108.519 108.800 -0.152 0.000 2.471 237 G HA2 -0.132 3.824 3.960 -0.008 0.000 0.219 237 G HA3 -0.132 3.824 3.960 -0.008 0.000 0.219 237 G C 1.622 176.417 174.900 -0.174 0.000 1.125 237 G CA 0.679 45.457 45.100 -0.537 0.000 0.775 237 G HN 0.216 nan 8.290 nan 0.000 0.548 238 I N 0.751 121.340 120.570 0.032 0.000 2.899 238 I HA 0.152 4.318 4.170 -0.008 0.000 0.257 238 I C 2.591 178.810 176.117 0.170 0.000 1.115 238 I CA 0.442 61.823 61.300 0.134 0.000 1.451 238 I CB -0.713 37.482 38.000 0.325 0.000 1.251 238 I HN 0.296 nan 8.210 nan 0.000 0.456 239 I N -0.550 120.157 120.570 0.227 0.000 3.419 239 I HA 0.423 4.589 4.170 -0.008 0.000 0.286 239 I C 0.826 177.074 176.117 0.217 0.000 1.268 239 I CA 0.365 61.813 61.300 0.248 0.000 1.414 239 I CB -0.322 37.886 38.000 0.346 0.000 1.074 239 I HN 0.226 nan 8.210 nan 0.000 0.457 240 G N 1.274 110.206 108.800 0.221 0.000 2.788 240 G HA2 -0.152 3.803 3.960 -0.008 0.000 0.686 240 G HA3 -0.152 3.803 3.960 -0.008 0.000 0.686 240 G C -0.398 174.570 174.900 0.113 0.000 1.147 240 G CA -0.409 44.793 45.100 0.170 0.000 0.755 240 G HN 0.216 nan 8.290 nan 0.000 0.634 241 T N 4.889 119.436 114.554 -0.012 0.000 2.761 241 T HA 0.526 4.872 4.350 -0.008 0.000 0.296 241 T C -1.614 172.769 174.700 -0.529 0.000 0.934 241 T CA -0.302 61.555 62.100 -0.406 0.000 1.091 241 T CB 1.402 70.065 68.868 -0.342 0.000 0.896 241 T HN 0.599 nan 8.240 nan 0.000 0.515 242 P HA 0.108 nan 4.420 nan 0.000 0.267 242 P C -0.246 176.753 177.300 -0.502 0.000 1.209 242 P CA -0.056 62.637 63.100 -0.678 0.000 0.763 242 P CB 0.688 31.867 31.700 -0.869 0.000 0.816 243 H N 0.035 118.979 119.070 -0.209 0.000 2.426 243 H HA 0.120 4.671 4.556 -0.008 0.000 0.286 243 H C 0.884 176.147 175.328 -0.109 0.000 0.990 243 H CA 0.026 55.976 56.048 -0.164 0.000 1.237 243 H CB -1.167 28.518 29.762 -0.128 0.000 1.466 243 H HN 0.370 nan 8.280 nan 0.000 0.525 244 S N 0.891 116.816 115.700 0.374 0.000 2.600 244 S HA -0.000 4.465 4.470 -0.008 0.000 0.265 244 S C 0.513 175.152 174.600 0.066 0.000 1.325 244 S CA -0.051 58.259 58.200 0.183 0.000 1.002 244 S CB 0.953 64.276 63.200 0.205 0.000 0.921 244 S HN 0.253 nan 8.310 nan 0.000 0.554 245 D N 1.673 122.102 120.400 0.048 0.000 2.104 245 D HA -0.078 4.557 4.640 -0.008 0.000 0.194 245 D C 2.513 178.840 176.300 0.045 0.000 0.994 245 D CA 2.070 56.091 54.000 0.035 0.000 0.830 245 D CB -1.228 39.589 40.800 0.029 0.000 0.959 245 D HN 0.810 nan 8.370 nan 0.000 0.452 246 N N 0.508 119.238 118.700 0.051 0.000 2.137 246 N HA -0.230 4.506 4.740 -0.008 0.000 0.190 246 N C 1.772 177.323 175.510 0.068 0.000 1.017 246 N CA 2.586 55.669 53.050 0.056 0.000 0.859 246 N CB -1.566 36.955 38.487 0.056 0.000 1.002 246 N HN 0.497 nan 8.380 nan 0.000 0.428 247 D N 0.061 120.495 120.400 0.057 0.000 2.123 247 D HA 0.205 4.840 4.640 -0.008 0.000 0.200 247 D C 1.936 178.318 176.300 0.136 0.000 0.976 247 D CA 1.009 55.051 54.000 0.071 0.000 0.831 247 D CB -0.342 40.422 40.800 -0.060 0.000 0.974 247 D HN 0.542 nan 8.370 nan 0.000 0.469 248 L N -0.530 120.736 121.223 0.072 0.000 2.610 248 L HA 0.131 4.467 4.340 -0.008 0.000 0.232 248 L C 3.418 180.360 176.870 0.120 0.000 1.149 248 L CA 0.667 55.569 54.840 0.104 0.000 0.872 248 L CB -0.390 41.686 42.059 0.029 0.000 0.992 248 L HN 0.427 nan 8.230 nan 0.000 0.447 249 R N 0.573 121.133 120.500 0.100 0.000 2.096 249 R HA -0.218 4.118 4.340 -0.008 0.000 0.235 249 R C 2.240 178.581 176.300 0.069 0.000 1.127 249 R CA 1.818 57.961 56.100 0.073 0.000 0.968 249 R CB -2.184 28.151 30.300 0.058 0.000 0.861 249 R HN 0.756 nan 8.270 nan 0.000 0.440 250 C N -0.391 118.960 119.300 0.085 0.000 2.422 250 C HA 0.318 4.773 4.460 -0.008 0.000 0.286 250 C C 0.902 175.904 174.990 0.019 0.000 1.412 250 C CA -1.246 57.789 59.018 0.029 0.000 1.786 250 C CB -0.997 26.727 27.740 -0.026 0.000 1.835 250 C HN 0.465 nan 8.230 nan 0.000 0.533 251 I N 2.369 122.987 120.570 0.079 0.000 2.312 251 I HA 0.335 4.501 4.170 -0.008 0.000 0.291 251 I C 1.523 177.670 176.117 0.049 0.000 1.031 251 I CA 0.451 61.797 61.300 0.076 0.000 1.293 251 I CB -0.129 37.965 38.000 0.156 0.000 1.403 251 I HN 0.533 nan 8.210 nan 0.000 0.484 252 E N 4.410 124.623 120.200 0.023 0.000 2.015 252 E HA -0.141 4.204 4.350 -0.008 0.000 0.191 252 E C 1.322 177.933 176.600 0.019 0.000 0.991 252 E CA 1.128 57.536 56.400 0.013 0.000 0.802 252 E CB -0.243 29.453 29.700 -0.006 0.000 0.759 252 E HN 0.565 nan 8.360 nan 0.000 0.447 253 S N 1.329 117.041 115.700 0.019 0.000 2.555 253 S HA 0.146 4.612 4.470 -0.008 0.000 0.293 253 S C -1.750 172.872 174.600 0.037 0.000 1.248 253 S CA -0.659 57.553 58.200 0.021 0.000 1.096 253 S CB 0.929 64.139 63.200 0.017 0.000 0.881 253 S HN 0.107 nan 8.310 nan 0.000 0.498 254 P HA -0.033 nan 4.420 nan 0.000 0.218 254 P C 1.868 179.197 177.300 0.048 0.000 1.149 254 P CA 1.312 64.433 63.100 0.035 0.000 0.817 254 P CB 0.046 31.760 31.700 0.024 0.000 0.785 255 R N 0.223 120.751 120.500 0.046 0.000 2.092 255 R HA 0.038 4.373 4.340 -0.008 0.000 0.231 255 R C 2.266 178.628 176.300 0.102 0.000 1.119 255 R CA 1.884 58.022 56.100 0.063 0.000 0.970 255 R CB -2.089 28.236 30.300 0.041 0.000 0.864 255 R HN 0.270 nan 8.270 nan 0.000 0.440 256 A N 0.960 123.835 122.820 0.091 0.000 1.930 256 A HA -0.086 4.229 4.320 -0.008 0.000 0.217 256 A C 2.396 180.079 177.584 0.165 0.000 1.175 256 A CA 1.296 53.413 52.037 0.133 0.000 0.627 256 A CB -0.308 18.754 19.000 0.103 0.000 0.815 256 A HN 0.546 nan 8.150 nan 0.000 0.443 257 R N -0.506 120.061 120.500 0.111 0.000 2.092 257 R HA -0.085 4.250 4.340 -0.008 0.000 0.231 257 R C 1.880 178.219 176.300 0.065 0.000 1.119 257 R CA 1.250 57.399 56.100 0.082 0.000 0.970 257 R CB -0.217 30.117 30.300 0.056 0.000 0.864 257 R HN 0.472 nan 8.270 nan 0.000 0.440 258 E N 0.083 120.330 120.200 0.078 0.000 2.106 258 E HA -0.199 4.146 4.350 -0.008 0.000 0.192 258 E C 1.688 178.332 176.600 0.073 0.000 0.984 258 E CA 1.040 57.474 56.400 0.058 0.000 0.806 258 E CB -0.397 29.340 29.700 0.061 0.000 0.750 258 E HN 0.380 nan 8.360 nan 0.000 0.458 259 Y N 1.283 121.595 120.300 0.021 0.000 2.145 259 Y HA -0.163 4.383 4.550 -0.008 0.000 0.286 259 Y C 2.212 178.111 175.900 -0.003 0.000 1.145 259 Y CA 1.412 59.531 58.100 0.032 0.000 1.148 259 Y CB -0.262 38.250 38.460 0.087 0.000 0.981 259 Y HN -0.073 nan 8.280 nan 0.000 0.507 260 I N 0.226 120.859 120.570 0.104 0.000 2.264 260 I HA -0.333 3.833 4.170 -0.008 0.000 0.248 260 I C 2.081 178.075 176.117 -0.204 0.000 1.111 260 I CA 1.608 62.862 61.300 -0.076 0.000 1.382 260 I CB -0.392 37.544 38.000 -0.106 0.000 1.060 260 I HN 0.157 nan 8.210 nan 0.000 0.418 261 K N 0.460 120.777 120.400 -0.139 0.000 2.442 261 K HA -0.086 4.229 4.320 -0.008 0.000 0.198 261 K C 1.963 178.463 176.600 -0.167 0.000 1.042 261 K CA 1.395 57.597 56.287 -0.141 0.000 0.958 261 K CB -0.096 32.354 32.500 -0.083 0.000 0.766 261 K HN 0.395 nan 8.250 nan 0.000 0.474 262 S N -0.054 115.515 115.700 -0.219 0.000 2.548 262 S HA 0.116 4.582 4.470 -0.008 0.000 0.215 262 S C 0.716 175.153 174.600 -0.271 0.000 0.976 262 S CA -0.379 57.679 58.200 -0.237 0.000 0.908 262 S CB -0.053 62.986 63.200 -0.269 0.000 0.781 262 S HN 0.046 nan 8.310 nan 0.000 0.519 263 L N 1.859 122.905 121.223 -0.296 0.000 2.456 263 L HA 0.444 4.779 4.340 -0.008 0.000 0.257 263 L C -2.205 174.502 176.870 -0.271 0.000 1.162 263 L CA -2.386 52.302 54.840 -0.253 0.000 0.808 263 L CB 0.140 42.076 42.059 -0.204 0.000 1.136 263 L HN 0.045 nan 8.230 nan 0.000 0.466 264 P HA 0.067 nan 4.420 nan 0.000 0.272 264 P C -0.699 176.277 177.300 -0.541 0.000 1.223 264 P CA -0.398 62.411 63.100 -0.485 0.000 0.784 264 P CB 0.477 31.728 31.700 -0.749 0.000 0.923 265 M N 3.519 122.884 119.600 -0.391 0.000 2.319 265 M HA 0.253 4.729 4.480 -0.008 0.000 0.343 265 M C -1.571 174.615 176.300 -0.191 0.000 1.364 265 M CA -0.183 54.976 55.300 -0.236 0.000 1.292 265 M CB -0.942 31.585 32.600 -0.122 0.000 1.432 265 M HN 0.141 nan 8.290 nan 0.000 0.448 266 Y N 6.596 126.882 120.300 -0.023 0.000 2.334 266 Y HA 0.616 5.162 4.550 -0.007 0.000 0.328 266 Y C -2.084 173.831 175.900 0.025 0.000 1.130 266 Y CA -2.219 55.889 58.100 0.013 0.000 1.163 266 Y CB 0.434 38.920 38.460 0.042 0.000 1.207 266 Y HN 0.539 nan 8.280 nan 0.000 0.471 267 P HA 0.328 nan 4.420 nan 0.000 0.280 267 P C -1.094 176.283 177.300 0.129 0.000 1.272 267 P CA -0.601 62.582 63.100 0.138 0.000 0.819 267 P CB 1.165 32.929 31.700 0.106 0.000 1.122 268 A N 1.044 123.926 122.820 0.104 0.000 2.477 268 A HA 0.460 4.775 4.320 -0.008 0.000 0.246 268 A C 0.736 178.366 177.584 0.076 0.000 1.078 268 A CA -0.135 51.962 52.037 0.100 0.000 0.770 268 A CB -0.696 18.362 19.000 0.097 0.000 1.011 268 A HN 0.654 nan 8.150 nan 0.000 0.494 269 A N 3.946 126.804 122.820 0.063 0.000 2.425 269 A HA 0.549 4.864 4.320 -0.008 0.000 0.242 269 A C -1.975 175.625 177.584 0.027 0.000 1.077 269 A CA -1.104 50.949 52.037 0.027 0.000 0.781 269 A CB -0.278 18.721 19.000 -0.002 0.000 1.020 269 A HN 0.691 nan 8.150 nan 0.000 0.494 270 P HA 0.218 nan 4.420 nan 0.000 0.256 270 P C 0.490 177.784 177.300 -0.010 0.000 1.689 270 P CA -0.144 62.959 63.100 0.005 0.000 1.124 270 P CB 0.399 32.096 31.700 -0.005 0.000 1.766 271 L N 2.031 123.274 121.223 0.034 0.000 2.131 271 L HA -0.176 4.160 4.340 -0.008 0.000 0.210 271 L C 2.609 179.538 176.870 0.098 0.000 1.092 271 L CA 1.401 56.294 54.840 0.089 0.000 0.759 271 L CB -0.703 41.482 42.059 0.210 0.000 0.903 271 L HN 0.347 nan 8.230 nan 0.000 0.435 272 E N 1.415 121.646 120.200 0.052 0.000 2.204 272 E HA -0.255 4.090 4.350 -0.008 0.000 0.195 272 E C 1.594 178.198 176.600 0.006 0.000 0.990 272 E CA 1.429 57.848 56.400 0.031 0.000 0.821 272 E CB -0.070 29.639 29.700 0.015 0.000 0.750 272 E HN 0.506 nan 8.360 nan 0.000 0.477 273 K N -0.293 120.093 120.400 -0.023 0.000 2.352 273 K HA 0.177 4.493 4.320 -0.008 0.000 0.194 273 K C 2.081 178.612 176.600 -0.115 0.000 1.038 273 K CA 0.441 56.697 56.287 -0.051 0.000 1.023 273 K CB 0.070 32.544 32.500 -0.044 0.000 0.840 273 K HN 0.125 nan 8.250 nan 0.000 0.519 274 M N 0.067 119.550 119.600 -0.195 0.000 2.447 274 M HA 0.051 4.526 4.480 -0.008 0.000 0.264 274 M C -0.521 175.379 176.300 -0.666 0.000 1.095 274 M CA 1.355 56.382 55.300 -0.455 0.000 1.125 274 M CB 0.585 32.817 32.600 -0.614 0.000 1.389 274 M HN -0.096 nan 8.290 nan 0.000 0.459 275 F N 0.254 120.156 119.950 -0.080 0.000 2.593 275 F HA 0.378 4.900 4.527 -0.008 0.000 0.336 275 F C -1.861 173.871 175.800 -0.113 0.000 1.491 275 F CA -2.129 55.805 58.000 -0.110 0.000 1.114 275 F CB 0.151 39.042 39.000 -0.181 0.000 1.468 275 F HN 0.009 nan 8.300 nan 0.000 0.579 276 P HA -0.164 nan 4.420 nan 0.000 0.221 276 P C 1.433 178.738 177.300 0.008 0.000 1.145 276 P CA 1.235 64.342 63.100 0.012 0.000 0.795 276 P CB 0.468 32.164 31.700 -0.006 0.000 0.775 277 R N -0.304 120.208 120.500 0.021 0.000 2.210 277 R HA 0.141 4.477 4.340 -0.008 0.000 0.203 277 R C 0.789 177.067 176.300 -0.036 0.000 1.010 277 R CA 0.065 56.168 56.100 0.005 0.000 1.008 277 R CB -0.712 29.604 30.300 0.026 0.000 0.923 277 R HN 0.169 nan 8.270 nan 0.000 0.469 278 V N 2.992 122.851 119.914 -0.093 0.000 2.811 278 V HA 0.003 4.118 4.120 -0.008 0.000 0.302 278 V C 0.820 176.760 176.094 -0.257 0.000 1.063 278 V CA -0.904 61.223 62.300 -0.288 0.000 1.088 278 V CB 0.832 32.233 31.823 -0.705 0.000 0.982 278 V HN 0.193 nan 8.190 nan 0.000 0.485 279 N N 5.329 123.889 118.700 -0.234 0.000 2.365 279 N HA 0.009 4.745 4.740 -0.008 0.000 0.265 279 N C -1.639 173.759 175.510 -0.187 0.000 1.288 279 N CA -1.099 51.889 53.050 -0.104 0.000 0.869 279 N CB 1.325 39.870 38.487 0.097 0.000 1.071 279 N HN 0.315 nan 8.380 nan 0.000 0.480 280 P HA -0.139 nan 4.420 nan 0.000 0.217 280 P C 0.737 178.003 177.300 -0.056 0.000 1.148 280 P CA 1.678 64.733 63.100 -0.075 0.000 0.828 280 P CB 0.273 31.962 31.700 -0.018 0.000 0.783 281 K N -1.085 119.327 120.400 0.021 0.000 2.148 281 K HA -0.019 4.296 4.320 -0.008 0.000 0.204 281 K C 2.306 178.866 176.600 -0.067 0.000 1.050 281 K CA 1.405 57.779 56.287 0.145 0.000 0.942 281 K CB -0.863 31.832 32.500 0.325 0.000 0.724 281 K HN 0.176 nan 8.250 nan 0.000 0.446 282 G N 1.373 109.854 108.800 -0.532 0.000 2.403 282 G HA2 -0.182 3.773 3.960 -0.008 0.000 0.216 282 G HA3 -0.182 3.773 3.960 -0.008 0.000 0.216 282 G C 1.484 176.098 174.900 -0.477 0.000 1.154 282 G CA 0.323 44.741 45.100 -1.136 0.000 0.784 282 G HN 0.110 nan 8.290 nan 0.000 0.538 283 I N 0.755 121.074 120.570 -0.419 0.000 2.315 283 I HA -0.133 4.032 4.170 -0.008 0.000 0.248 283 I C 2.407 178.463 176.117 -0.101 0.000 1.117 283 I CA 1.547 62.701 61.300 -0.243 0.000 1.404 283 I CB -0.176 37.711 38.000 -0.188 0.000 1.071 283 I HN 0.195 nan 8.210 nan 0.000 0.419 284 D N 1.023 121.387 120.400 -0.061 0.000 2.097 284 D HA -0.239 4.396 4.640 -0.008 0.000 0.195 284 D C 2.090 178.385 176.300 -0.009 0.000 0.989 284 D CA 1.149 55.175 54.000 0.042 0.000 0.827 284 D CB 0.045 40.951 40.800 0.176 0.000 0.966 284 D HN 0.129 nan 8.370 nan 0.000 0.456 285 L N 0.148 121.225 121.223 -0.244 0.000 2.017 285 L HA -0.058 4.278 4.340 -0.008 0.000 0.208 285 L C 2.104 178.858 176.870 -0.193 0.000 1.073 285 L CA 1.465 56.022 54.840 -0.471 0.000 0.745 285 L CB -1.003 40.606 42.059 -0.749 0.000 0.894 285 L HN 0.257 nan 8.230 nan 0.000 0.432 286 L N -0.371 120.767 121.223 -0.141 0.000 2.042 286 L HA -0.253 4.082 4.340 -0.008 0.000 0.210 286 L C 2.460 179.300 176.870 -0.050 0.000 1.076 286 L CA 1.858 56.644 54.840 -0.090 0.000 0.749 286 L CB -0.691 41.354 42.059 -0.024 0.000 0.893 286 L HN 0.468 nan 8.230 nan 0.000 0.432 287 Q N -1.002 118.792 119.800 -0.009 0.000 2.291 287 Q HA -0.135 4.200 4.340 -0.008 0.000 0.205 287 Q C 2.110 178.142 176.000 0.053 0.000 0.970 287 Q CA 1.030 56.856 55.803 0.038 0.000 0.876 287 Q CB -0.018 28.754 28.738 0.057 0.000 0.935 287 Q HN 0.532 nan 8.270 nan 0.000 0.455 288 R N -0.630 119.892 120.500 0.036 0.000 2.275 288 R HA 0.103 4.439 4.340 -0.008 0.000 0.199 288 R C 1.797 178.130 176.300 0.056 0.000 0.989 288 R CA 0.576 56.713 56.100 0.062 0.000 1.016 288 R CB 0.211 30.557 30.300 0.077 0.000 0.918 288 R HN 0.271 nan 8.270 nan 0.000 0.473 289 M N -0.106 119.501 119.600 0.011 0.000 2.412 289 M HA 0.066 4.542 4.480 -0.008 0.000 0.263 289 M C 0.602 176.904 176.300 0.004 0.000 1.122 289 M CA 0.814 56.113 55.300 -0.001 0.000 1.179 289 M CB 0.329 32.881 32.600 -0.080 0.000 1.335 289 M HN -0.037 nan 8.290 nan 0.000 0.465 290 L N 2.350 123.530 121.223 -0.072 0.000 2.391 290 L HA 0.212 4.547 4.340 -0.008 0.000 0.249 290 L C -0.957 176.059 176.870 0.243 0.000 1.308 290 L CA -0.549 54.222 54.840 -0.115 0.000 1.209 290 L CB -0.687 41.246 42.059 -0.211 0.000 1.401 290 L HN -0.016 nan 8.230 nan 0.000 0.416 291 V N 0.594 120.733 119.914 0.375 0.000 2.555 291 V HA 0.161 4.277 4.120 -0.008 0.000 0.302 291 V C 0.705 177.063 176.094 0.439 0.000 1.038 291 V CA -0.607 61.905 62.300 0.353 0.000 0.887 291 V CB 2.023 33.983 31.823 0.229 0.000 0.991 291 V HN 0.388 nan 8.190 nan 0.000 0.434 292 F N 2.161 122.266 119.950 0.257 0.000 2.069 292 F HA -0.090 4.432 4.527 -0.008 0.000 0.298 292 F C 1.394 177.253 175.800 0.098 0.000 1.113 292 F CA 1.608 59.707 58.000 0.165 0.000 1.214 292 F CB 0.129 39.232 39.000 0.171 0.000 0.978 292 F HN 0.624 nan 8.300 nan 0.000 0.474 293 D N 2.053 122.517 120.400 0.108 0.000 2.363 293 D HA 0.018 4.653 4.640 -0.008 0.000 0.263 293 D C -1.562 174.714 176.300 -0.039 0.000 1.258 293 D CA -1.849 52.131 54.000 -0.035 0.000 0.907 293 D CB 1.041 41.900 40.800 0.098 0.000 1.107 293 D HN 0.106 nan 8.370 nan 0.000 0.495 294 P HA -0.186 nan 4.420 nan 0.000 0.217 294 P C 0.956 178.265 177.300 0.015 0.000 1.148 294 P CA 1.009 64.085 63.100 -0.040 0.000 0.828 294 P CB 0.163 31.812 31.700 -0.085 0.000 0.783 295 A N 0.068 122.893 122.820 0.008 0.000 2.121 295 A HA -0.107 4.209 4.320 -0.008 0.000 0.218 295 A C 2.060 179.674 177.584 0.050 0.000 1.154 295 A CA 1.168 53.222 52.037 0.028 0.000 0.679 295 A CB -0.821 18.192 19.000 0.023 0.000 0.795 295 A HN 0.218 nan 8.150 nan 0.000 0.458 296 K N -0.520 119.919 120.400 0.065 0.000 2.367 296 K HA 0.110 4.425 4.320 -0.008 0.000 0.194 296 K C 0.204 176.861 176.600 0.096 0.000 1.027 296 K CA -0.188 56.148 56.287 0.082 0.000 1.075 296 K CB 0.320 32.878 32.500 0.096 0.000 0.845 296 K HN 0.353 nan 8.250 nan 0.000 0.529 297 R N 1.446 122.007 120.500 0.102 0.000 2.543 297 R HA 0.167 4.502 4.340 -0.008 0.000 0.277 297 R C 0.384 176.743 176.300 0.099 0.000 1.074 297 R CA -0.240 55.930 56.100 0.117 0.000 1.076 297 R CB 0.640 31.026 30.300 0.144 0.000 0.993 297 R HN 0.105 nan 8.270 nan 0.000 0.459 298 I N 1.693 122.319 120.570 0.094 0.000 2.892 298 I HA -0.066 4.099 4.170 -0.008 0.000 0.287 298 I C 0.711 176.882 176.117 0.090 0.000 1.205 298 I CA 0.417 61.770 61.300 0.088 0.000 1.409 298 I CB 0.813 38.863 38.000 0.083 0.000 1.367 298 I HN 0.737 nan 8.210 nan 0.000 0.597 299 T N 3.487 118.094 114.554 0.088 0.000 2.881 299 T HA 0.494 4.839 4.350 -0.008 0.000 0.278 299 T C 0.961 175.711 174.700 0.084 0.000 0.982 299 T CA -0.194 61.967 62.100 0.101 0.000 0.989 299 T CB 1.564 70.490 68.868 0.098 0.000 1.058 299 T HN 0.709 nan 8.240 nan 0.000 0.529 300 A N 0.653 123.525 122.820 0.086 0.000 1.877 300 A HA -0.041 4.274 4.320 -0.008 0.000 0.216 300 A C 2.325 179.920 177.584 0.018 0.000 1.186 300 A CA 1.936 53.981 52.037 0.014 0.000 0.620 300 A CB -0.986 17.969 19.000 -0.074 0.000 0.822 300 A HN 0.994 nan 8.150 nan 0.000 0.443 301 K N -0.041 120.384 120.400 0.043 0.000 2.032 301 K HA -0.219 4.097 4.320 -0.008 0.000 0.209 301 K C 1.878 178.501 176.600 0.037 0.000 1.048 301 K CA 1.848 58.164 56.287 0.048 0.000 0.927 301 K CB -0.244 32.297 32.500 0.068 0.000 0.712 301 K HN 0.624 nan 8.250 nan 0.000 0.441 302 E N -0.037 120.193 120.200 0.051 0.000 2.110 302 E HA -0.190 4.156 4.350 -0.008 0.000 0.193 302 E C 1.994 178.633 176.600 0.065 0.000 0.988 302 E CA 1.013 57.446 56.400 0.054 0.000 0.804 302 E CB -0.141 29.602 29.700 0.072 0.000 0.745 302 E HN 0.467 nan 8.360 nan 0.000 0.458 303 A N 1.225 124.084 122.820 0.065 0.000 1.933 303 A HA -0.148 4.167 4.320 -0.008 0.000 0.218 303 A C 2.172 179.811 177.584 0.091 0.000 1.175 303 A CA 1.010 53.096 52.037 0.082 0.000 0.628 303 A CB -0.580 18.443 19.000 0.038 0.000 0.814 303 A HN 0.139 nan 8.150 nan 0.000 0.444 304 L N -0.751 120.492 121.223 0.032 0.000 2.275 304 L HA -0.144 4.192 4.340 -0.008 0.000 0.215 304 L C 1.939 178.657 176.870 -0.253 0.000 1.119 304 L CA 1.215 56.073 54.840 0.031 0.000 0.790 304 L CB -0.389 41.704 42.059 0.057 0.000 0.919 304 L HN 0.455 nan 8.230 nan 0.000 0.443 305 E N -1.854 118.175 120.200 -0.284 0.000 2.479 305 E HA -0.015 4.331 4.350 -0.008 0.000 0.193 305 E C 0.493 177.050 176.600 -0.071 0.000 1.049 305 E CA -0.216 55.944 56.400 -0.400 0.000 0.870 305 E CB 0.117 29.711 29.700 -0.178 0.000 0.944 305 E HN 0.329 nan 8.360 nan 0.000 0.492 306 H N 1.148 120.196 119.070 -0.036 0.000 2.732 306 H HA 0.030 4.582 4.556 -0.008 0.000 0.351 306 H C -1.783 173.599 175.328 0.089 0.000 1.090 306 H CA -1.598 54.482 56.048 0.053 0.000 1.431 306 H CB 1.397 31.220 29.762 0.101 0.000 1.447 306 H HN -0.167 nan 8.280 nan 0.000 0.582 307 P HA -0.198 nan 4.420 nan 0.000 0.217 307 P C 1.154 178.613 177.300 0.265 0.000 1.148 307 P CA 1.134 64.244 63.100 0.018 0.000 0.828 307 P CB -0.198 31.436 31.700 -0.109 0.000 0.783 308 Y N 0.372 120.951 120.300 0.466 0.000 2.241 308 Y HA -0.148 4.396 4.550 -0.010 0.000 0.286 308 Y C 1.565 177.602 175.900 0.228 0.000 1.166 308 Y CA 1.428 59.714 58.100 0.311 0.000 1.203 308 Y CB -0.843 37.770 38.460 0.256 0.000 0.977 308 Y HN -0.113 nan 8.280 nan 0.000 0.529 309 L N 0.726 122.060 121.223 0.184 0.000 2.700 309 L HA 0.043 4.378 4.340 -0.008 0.000 0.234 309 L C 2.033 178.951 176.870 0.081 0.000 1.156 309 L CA 0.257 55.151 54.840 0.091 0.000 0.946 309 L CB -0.377 41.832 42.059 0.250 0.000 1.216 309 L HN 0.261 nan 8.230 nan 0.000 0.493 310 Q N -0.746 119.091 119.800 0.063 0.000 2.268 310 Q HA -0.222 4.113 4.340 -0.008 0.000 0.210 310 Q C 1.601 177.548 176.000 -0.088 0.000 0.988 310 Q CA 2.090 57.918 55.803 0.041 0.000 0.883 310 Q CB -0.874 27.879 28.738 0.025 0.000 0.911 310 Q HN 0.270 nan 8.270 nan 0.000 0.430 311 T N -0.075 114.351 114.554 -0.214 0.000 2.833 311 T HA -0.116 4.229 4.350 -0.008 0.000 0.269 311 T C 0.637 174.916 174.700 -0.701 0.000 1.054 311 T CA 1.437 63.254 62.100 -0.471 0.000 1.135 311 T CB -0.170 68.305 68.868 -0.655 0.000 0.869 311 T HN 0.461 nan 8.240 nan 0.000 0.466 312 Y N -0.827 119.282 120.300 -0.318 0.000 2.507 312 Y HA 0.285 4.832 4.550 -0.005 0.000 0.263 312 Y C 1.074 176.637 175.900 -0.560 0.000 1.093 312 Y CA -0.811 56.937 58.100 -0.587 0.000 1.285 312 Y CB -0.257 37.572 38.460 -1.052 0.000 1.115 312 Y HN 0.183 nan 8.280 nan 0.000 0.533 313 H N 1.780 120.706 119.070 -0.240 0.000 3.034 313 H HA 0.143 4.693 4.556 -0.009 0.000 0.324 313 H C -0.854 174.500 175.328 0.042 0.000 1.015 313 H CA 0.136 56.209 56.048 0.042 0.000 1.429 313 H CB 0.275 30.106 29.762 0.115 0.000 1.429 313 H HN 0.065 nan 8.280 nan 0.000 0.585 314 D N 6.834 127.131 120.400 -0.172 0.000 2.323 314 D HA 0.136 4.771 4.640 -0.008 0.000 0.242 314 D C -2.141 174.034 176.300 -0.209 0.000 1.347 314 D CA -1.819 52.034 54.000 -0.244 0.000 0.988 314 D CB 1.445 42.225 40.800 -0.034 0.000 1.314 314 D HN 0.378 nan 8.370 nan 0.000 0.564 315 P HA -0.100 nan 4.420 nan 0.000 0.223 315 P C 0.407 177.718 177.300 0.018 0.000 1.144 315 P CA 0.692 63.762 63.100 -0.051 0.000 0.783 315 P CB 0.459 32.140 31.700 -0.030 0.000 0.771 316 N N -0.298 118.393 118.700 -0.016 0.000 2.270 316 N HA -0.000 4.735 4.740 -0.008 0.000 0.198 316 N C 0.096 175.624 175.510 0.030 0.000 1.117 316 N CA 0.336 53.393 53.050 0.011 0.000 0.845 316 N CB 0.272 38.755 38.487 -0.006 0.000 0.980 316 N HN 0.161 nan 8.380 nan 0.000 0.486 317 D N 0.669 121.101 120.400 0.054 0.000 2.940 317 D HA 0.123 4.758 4.640 -0.008 0.000 0.366 317 D C -1.012 175.359 176.300 0.117 0.000 1.446 317 D CA -0.054 53.990 54.000 0.073 0.000 0.780 317 D CB 0.065 40.908 40.800 0.072 0.000 1.206 317 D HN -0.027 nan 8.370 nan 0.000 0.454 318 E N 1.133 121.407 120.200 0.124 0.000 2.914 318 E HA 0.266 4.612 4.350 -0.008 0.000 0.246 318 E C -2.487 174.195 176.600 0.136 0.000 1.146 318 E CA -1.774 54.717 56.400 0.152 0.000 0.803 318 E CB 1.396 31.216 29.700 0.200 0.000 1.409 318 E HN 0.124 nan 8.360 nan 0.000 0.392 319 P HA -0.163 nan 4.420 nan 0.000 0.261 319 P C 0.423 177.807 177.300 0.140 0.000 1.165 319 P CA 0.620 63.807 63.100 0.146 0.000 0.759 319 P CB 0.547 32.369 31.700 0.204 0.000 0.772 320 E N 3.050 123.314 120.200 0.105 0.000 2.385 320 E HA 0.182 4.527 4.350 -0.008 0.000 0.194 320 E C 0.867 177.522 176.600 0.091 0.000 1.013 320 E CA 0.116 56.570 56.400 0.090 0.000 0.866 320 E CB -0.239 29.505 29.700 0.072 0.000 0.832 320 E HN 0.515 nan 8.360 nan 0.000 0.500 321 G N 1.051 109.912 108.800 0.101 0.000 2.758 321 G HA2 -0.280 3.675 3.960 -0.008 0.000 0.686 321 G HA3 -0.280 3.675 3.960 -0.008 0.000 0.686 321 G C -1.050 173.881 174.900 0.052 0.000 1.389 321 G CA -0.101 45.062 45.100 0.105 0.000 0.845 321 G HN 0.341 nan 8.290 nan 0.000 0.572 322 E N 0.844 121.056 120.200 0.019 0.000 2.234 322 E HA 0.599 4.944 4.350 -0.008 0.000 0.266 322 E C -2.527 174.043 176.600 -0.050 0.000 0.877 322 E CA -2.352 54.038 56.400 -0.017 0.000 0.758 322 E CB 1.868 31.546 29.700 -0.037 0.000 1.170 322 E HN 0.306 nan 8.360 nan 0.000 0.415 323 P HA -0.049 nan 4.420 nan 0.000 0.261 323 P C -0.845 176.364 177.300 -0.151 0.000 1.173 323 P CA 0.289 63.342 63.100 -0.077 0.000 0.760 323 P CB 0.231 31.902 31.700 -0.049 0.000 0.783 324 I N 5.793 126.226 120.570 -0.228 0.000 2.354 324 I HA 0.297 4.462 4.170 -0.008 0.000 0.292 324 I C -1.851 174.119 176.117 -0.245 0.000 0.989 324 I CA -3.190 57.881 61.300 -0.382 0.000 1.188 324 I CB 1.073 38.657 38.000 -0.693 0.000 1.342 324 I HN 0.205 nan 8.210 nan 0.000 0.457 325 P HA 0.255 nan 4.420 nan 0.000 0.274 325 P C -2.366 174.905 177.300 -0.049 0.000 1.231 325 P CA -1.362 61.691 63.100 -0.078 0.000 0.790 325 P CB 0.419 32.100 31.700 -0.031 0.000 0.951 326 P HA -0.143 nan 4.420 nan 0.000 0.221 326 P C 1.582 178.933 177.300 0.086 0.000 1.145 326 P CA 1.509 64.631 63.100 0.036 0.000 0.795 326 P CB -0.334 31.374 31.700 0.013 0.000 0.775 327 S N -1.916 113.823 115.700 0.064 0.000 2.507 327 S HA -0.150 4.316 4.470 -0.008 0.000 0.235 327 S C 1.700 176.378 174.600 0.131 0.000 0.988 327 S CA 0.302 58.559 58.200 0.093 0.000 0.944 327 S CB -1.614 61.631 63.200 0.075 0.000 0.762 327 S HN 0.051 nan 8.310 nan 0.000 0.526 328 F N 1.664 121.575 119.950 -0.065 0.000 2.216 328 F HA 0.197 4.720 4.527 -0.007 0.000 0.300 328 F C 0.530 176.369 175.800 0.066 0.000 1.085 328 F CA 0.600 58.558 58.000 -0.070 0.000 1.326 328 F CB -0.026 38.795 39.000 -0.299 0.000 1.027 328 F HN 0.198 nan 8.300 nan 0.000 0.497 329 F N 0.823 120.650 119.950 -0.205 0.000 2.893 329 F HA 0.239 4.761 4.527 -0.008 0.000 0.340 329 F C 1.597 176.865 175.800 -0.888 0.000 1.300 329 F CA -1.092 56.344 58.000 -0.940 0.000 1.227 329 F CB -1.053 37.621 39.000 -0.543 0.000 1.044 329 F HN 0.080 nan 8.300 nan 0.000 0.512 330 E N 0.717 120.768 120.200 -0.249 0.000 2.171 330 E HA -0.265 4.081 4.350 -0.008 0.000 0.197 330 E C 1.876 178.573 176.600 0.161 0.000 0.997 330 E CA 2.014 58.467 56.400 0.087 0.000 0.810 330 E CB -0.109 29.715 29.700 0.207 0.000 0.738 330 E HN 0.472 nan 8.360 nan 0.000 0.467 331 F N 0.550 120.647 119.950 0.244 0.000 2.307 331 F HA -0.079 4.444 4.527 -0.008 0.000 0.301 331 F C 1.638 177.474 175.800 0.061 0.000 1.076 331 F CA 0.772 58.805 58.000 0.055 0.000 1.383 331 F CB -0.545 38.354 39.000 -0.168 0.000 1.055 331 F HN -0.119 nan 8.300 nan 0.000 0.526 332 D N -0.378 119.905 120.400 -0.194 0.000 2.350 332 D HA -0.105 4.530 4.640 -0.008 0.000 0.216 332 D C 1.253 177.362 176.300 -0.318 0.000 0.968 332 D CA 0.984 54.847 54.000 -0.227 0.000 0.894 332 D CB -0.397 40.160 40.800 -0.405 0.000 0.909 332 D HN 0.529 nan 8.370 nan 0.000 0.520 333 H N -0.991 118.181 119.070 0.171 0.000 2.486 333 H HA 0.067 4.618 4.556 -0.008 0.000 0.284 333 H C -0.250 175.183 175.328 0.176 0.000 1.103 333 H CA -0.359 55.775 56.048 0.143 0.000 1.089 333 H CB -0.180 29.629 29.762 0.079 0.000 1.603 333 H HN 0.079 nan 8.280 nan 0.000 0.557 334 Y N 2.032 122.398 120.300 0.111 0.000 2.425 334 Y HA 0.123 4.668 4.550 -0.008 0.000 0.331 334 Y C 1.513 177.458 175.900 0.074 0.000 1.157 334 Y CA 0.274 58.434 58.100 0.100 0.000 1.372 334 Y CB 0.780 39.301 38.460 0.102 0.000 1.253 334 Y HN 0.268 nan 8.280 nan 0.000 0.536 335 K N 2.443 122.891 120.400 0.079 0.000 2.005 335 K HA 0.011 4.327 4.320 -0.008 0.000 0.214 335 K C 0.414 177.076 176.600 0.103 0.000 1.030 335 K CA 1.144 57.469 56.287 0.063 0.000 0.955 335 K CB -0.744 31.759 32.500 0.004 0.000 0.767 335 K HN 0.705 nan 8.250 nan 0.000 0.446 336 E N 1.428 121.683 120.200 0.093 0.000 2.271 336 E HA 0.421 4.766 4.350 -0.008 0.000 0.255 336 E C 0.182 176.896 176.600 0.191 0.000 1.177 336 E CA 0.513 56.981 56.400 0.114 0.000 0.946 336 E CB -0.236 29.520 29.700 0.094 0.000 1.009 336 E HN 0.650 nan 8.360 nan 0.000 0.451 337 A N 3.743 126.646 122.820 0.137 0.000 2.653 337 A HA -0.119 4.196 4.320 -0.008 0.000 0.227 337 A C -0.020 177.631 177.584 0.112 0.000 1.066 337 A CA 0.263 52.371 52.037 0.119 0.000 0.771 337 A CB 0.087 19.125 19.000 0.063 0.000 0.980 337 A HN 0.650 nan 8.150 nan 0.000 0.507 338 L N 1.845 123.092 121.223 0.041 0.000 2.292 338 L HA 0.351 4.686 4.340 -0.008 0.000 0.284 338 L C 1.283 178.149 176.870 -0.007 0.000 1.065 338 L CA -0.338 54.482 54.840 -0.032 0.000 0.806 338 L CB 1.255 43.215 42.059 -0.165 0.000 1.175 338 L HN 0.973 nan 8.230 nan 0.000 0.431 339 T N -1.702 112.854 114.554 0.004 0.000 2.788 339 T HA 0.084 4.429 4.350 -0.008 0.000 0.287 339 T C 1.130 175.832 174.700 0.004 0.000 1.007 339 T CA -0.495 61.610 62.100 0.008 0.000 1.005 339 T CB 0.912 69.787 68.868 0.012 0.000 1.012 339 T HN 0.641 nan 8.240 nan 0.000 0.530 340 T N -0.349 114.210 114.554 0.009 0.000 2.995 340 T HA 0.010 4.356 4.350 -0.008 0.000 0.269 340 T C 1.760 176.433 174.700 -0.046 0.000 1.091 340 T CA 0.772 62.888 62.100 0.026 0.000 1.128 340 T CB -0.154 68.740 68.868 0.044 0.000 0.891 340 T HN 0.680 nan 8.240 nan 0.000 0.492 341 K N 0.957 121.329 120.400 -0.046 0.000 2.103 341 K HA -0.122 4.194 4.320 -0.008 0.000 0.204 341 K C 1.576 178.190 176.600 0.023 0.000 1.052 341 K CA 1.137 57.402 56.287 -0.036 0.000 0.945 341 K CB -0.009 32.492 32.500 0.003 0.000 0.722 341 K HN 0.123 nan 8.250 nan 0.000 0.443 342 D N 1.020 121.428 120.400 0.013 0.000 2.097 342 D HA -0.140 4.496 4.640 -0.008 0.000 0.197 342 D C 1.957 178.267 176.300 0.017 0.000 0.984 342 D CA 0.978 54.986 54.000 0.014 0.000 0.826 342 D CB -0.062 40.727 40.800 -0.019 0.000 0.973 342 D HN 0.206 nan 8.370 nan 0.000 0.460 343 L N 0.510 121.737 121.223 0.007 0.000 2.141 343 L HA -0.116 4.220 4.340 -0.008 0.000 0.209 343 L C 2.428 179.400 176.870 0.170 0.000 1.094 343 L CA 0.865 55.726 54.840 0.034 0.000 0.763 343 L CB -0.187 41.899 42.059 0.046 0.000 0.908 343 L HN -0.026 nan 8.230 nan 0.000 0.437 344 K N 0.832 121.276 120.400 0.074 0.000 2.057 344 K HA -0.247 4.068 4.320 -0.008 0.000 0.207 344 K C 2.228 179.026 176.600 0.329 0.000 1.049 344 K CA 1.513 57.764 56.287 -0.059 0.000 0.931 344 K CB 0.039 32.108 32.500 -0.719 0.000 0.714 344 K HN 0.094 nan 8.250 nan 0.000 0.440 345 K N 0.678 121.281 120.400 0.338 0.000 2.097 345 K HA -0.104 4.211 4.320 -0.008 0.000 0.205 345 K C 2.045 178.840 176.600 0.326 0.000 1.050 345 K CA 1.044 57.557 56.287 0.376 0.000 0.938 345 K CB -0.043 32.549 32.500 0.154 0.000 0.718 345 K HN 0.137 nan 8.250 nan 0.000 0.442 346 L N 0.831 122.179 121.223 0.209 0.000 2.017 346 L HA -0.180 4.156 4.340 -0.008 0.000 0.208 346 L C 2.466 179.452 176.870 0.193 0.000 1.073 346 L CA 1.250 56.176 54.840 0.143 0.000 0.745 346 L CB -0.354 41.696 42.059 -0.014 0.000 0.894 346 L HN 0.229 nan 8.230 nan 0.000 0.432 347 I N -1.313 119.408 120.570 0.251 0.000 2.226 347 I HA -0.329 3.837 4.170 -0.008 0.000 0.245 347 I C 2.430 178.779 176.117 0.387 0.000 1.100 347 I CA 1.237 62.712 61.300 0.290 0.000 1.374 347 I CB -0.421 37.819 38.000 0.400 0.000 1.057 347 I HN 0.533 nan 8.210 nan 0.000 0.413 348 W N 2.500 123.996 121.300 0.326 0.000 2.355 348 W HA -0.219 4.437 4.660 -0.007 0.000 0.309 348 W C 2.108 178.796 176.519 0.282 0.000 1.206 348 W CA 1.571 59.071 57.345 0.258 0.000 1.284 348 W CB -0.527 29.156 29.460 0.372 0.000 1.145 348 W HN 0.197 nan 8.180 nan 0.000 0.502 349 N N 0.911 119.962 118.700 0.585 0.000 2.396 349 N HA -0.167 4.569 4.740 -0.008 0.000 0.180 349 N C 1.451 177.114 175.510 0.255 0.000 1.028 349 N CA 1.603 54.911 53.050 0.431 0.000 0.893 349 N CB -0.462 38.217 38.487 0.320 0.000 0.967 349 N HN 0.259 nan 8.380 nan 0.000 0.440 350 E N 1.267 121.577 120.200 0.182 0.000 2.107 350 E HA 0.056 4.402 4.350 -0.008 0.000 0.191 350 E C 1.916 178.528 176.600 0.020 0.000 0.982 350 E CA 0.580 57.040 56.400 0.100 0.000 0.809 350 E CB -0.265 29.480 29.700 0.074 0.000 0.756 350 E HN 0.291 nan 8.360 nan 0.000 0.459 351 I N -0.258 120.267 120.570 -0.075 0.000 2.208 351 I HA -0.223 3.943 4.170 -0.008 0.000 0.245 351 I C 0.664 176.501 176.117 -0.467 0.000 1.097 351 I CA 0.860 61.958 61.300 -0.336 0.000 1.363 351 I CB -0.176 37.455 38.000 -0.615 0.000 1.051 351 I HN 0.027 nan 8.210 nan 0.000 0.413 352 F N 1.366 121.242 119.950 -0.123 0.000 2.954 352 F HA 0.155 4.678 4.527 -0.007 0.000 0.300 352 F C 0.943 176.744 175.800 0.002 0.000 1.206 352 F CA -0.344 57.609 58.000 -0.078 0.000 1.345 352 F CB -0.414 38.532 39.000 -0.091 0.000 1.206 352 F HN -0.018 nan 8.300 nan 0.000 0.537 353 S N 0.000 115.757 115.700 0.095 0.000 2.498 353 S HA 0.000 4.465 4.470 -0.008 0.000 0.327 353 S CA 0.000 58.262 58.200 0.104 0.000 1.107 353 S CB 0.000 63.267 63.200 0.112 0.000 0.593 353 S HN 0.000 nan 8.310 nan 0.000 0.517