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 3mpo_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIKLIAIDID GTLLNEKNEL AQATIDAVQA AKAQGIKVVL CTGRPLTGVQ DATA SEQUENCE PYLDAXDIDG DDQYAITFNG SVAQTISGKV LTNHSLTYED YIDLEAWARK DATA SEQUENCE VRAHFQIETP DYIYTANKDI SAYTIAESYL VRXLIQYREV SETPRDLTIS DATA SEQUENCE KAXFVDYPQV IEQVKANXPQ DFKDRFSVVQ SAPYFIEVXN RRASKGGTLS DATA SEQUENCE ELVDQLGLTA DDVXTLGDQG NDLTXIKYAG LGVAXGNAID EVKEAAQAVT DATA SEQUENCE LTNAENGVAA AIRKYA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.717 174.700 0.029 0.000 1.109 2 T CA 0.000 62.117 62.100 0.028 0.000 1.349 2 T CB 0.000 68.880 68.868 0.019 0.000 0.612 3 I N 3.041 123.633 120.570 0.036 0.000 2.359 3 I HA 0.497 4.667 4.170 -0.000 0.000 0.294 3 I C 0.880 177.018 176.117 0.035 0.000 0.987 3 I CA -0.671 60.651 61.300 0.037 0.000 1.225 3 I CB 1.641 39.671 38.000 0.049 0.000 1.366 3 I HN 0.747 nan 8.210 nan 0.000 0.466 4 K N 4.692 125.112 120.400 0.034 0.000 2.491 4 K HA 0.399 4.719 4.320 -0.000 0.000 0.211 4 K C -0.334 176.293 176.600 0.045 0.000 1.210 4 K CA 0.028 56.338 56.287 0.037 0.000 1.003 4 K CB 1.510 34.029 32.500 0.032 0.000 1.009 4 K HN 0.412 nan 8.250 nan 0.000 0.577 5 L N 1.532 122.781 121.223 0.044 0.000 2.516 5 L HA 0.494 4.834 4.340 -0.000 0.000 0.267 5 L C -1.834 175.064 176.870 0.046 0.000 0.957 5 L CA -0.636 54.234 54.840 0.049 0.000 0.860 5 L CB 1.594 43.679 42.059 0.045 0.000 1.265 5 L HN -0.038 nan 8.230 nan 0.000 0.403 6 I N 4.984 125.581 120.570 0.045 0.000 2.390 6 I HA 0.500 4.670 4.170 -0.000 0.000 0.283 6 I C 0.281 176.418 176.117 0.033 0.000 1.016 6 I CA -0.480 60.841 61.300 0.035 0.000 1.151 6 I CB 1.835 39.854 38.000 0.031 0.000 1.293 6 I HN 0.673 nan 8.210 nan 0.000 0.458 7 A N 8.246 131.083 122.820 0.029 0.000 2.328 7 A HA 0.781 5.100 4.320 -0.000 0.000 0.284 7 A C -0.374 177.216 177.584 0.011 0.000 1.160 7 A CA -0.157 51.894 52.037 0.022 0.000 0.818 7 A CB 0.295 19.308 19.000 0.021 0.000 1.087 7 A HN 0.709 nan 8.150 nan 0.000 0.504 8 I N 2.134 122.708 120.570 0.007 0.000 2.478 8 I HA 0.209 4.378 4.170 -0.000 0.000 0.287 8 I C -0.622 175.489 176.117 -0.009 0.000 1.042 8 I CA -0.784 60.514 61.300 -0.005 0.000 1.067 8 I CB 1.996 39.990 38.000 -0.010 0.000 1.233 8 I HN 0.634 nan 8.210 nan 0.000 0.431 9 D N 4.277 124.669 120.400 -0.013 0.000 2.371 9 D HA 0.234 4.873 4.640 -0.000 0.000 0.242 9 D C 0.720 177.004 176.300 -0.027 0.000 1.218 9 D CA 0.022 54.014 54.000 -0.012 0.000 0.945 9 D CB 1.193 41.988 40.800 -0.008 0.000 1.137 9 D HN 0.254 nan 8.370 nan 0.000 0.464 10 I N 0.209 120.766 120.570 -0.022 0.000 2.900 10 I HA 0.036 4.206 4.170 -0.000 0.000 0.251 10 I C 0.302 176.388 176.117 -0.051 0.000 1.102 10 I CA 0.474 61.746 61.300 -0.046 0.000 1.457 10 I CB -0.780 37.221 38.000 0.003 0.000 1.285 10 I HN 0.279 nan 8.210 nan 0.000 0.459 11 D N 0.964 121.358 120.400 -0.011 0.000 2.308 11 D HA 0.421 5.061 4.640 -0.000 0.000 0.251 11 D C 1.187 177.484 176.300 -0.006 0.000 1.127 11 D CA 0.930 54.929 54.000 -0.002 0.000 0.876 11 D CB 1.315 42.131 40.800 0.027 0.000 1.176 11 D HN 0.480 nan 8.370 nan 0.000 0.446 12 G N 2.172 110.965 108.800 -0.011 0.000 2.267 12 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.257 12 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.257 12 G C 1.079 175.969 174.900 -0.017 0.000 0.998 12 G CA 0.990 46.085 45.100 -0.008 0.000 0.620 12 G HN 0.551 nan 8.290 nan 0.000 0.529 13 T N -0.238 114.300 114.554 -0.027 0.000 3.499 13 T HA 0.323 4.673 4.350 -0.000 0.000 0.227 13 T C 2.041 176.711 174.700 -0.050 0.000 0.946 13 T CA 0.941 63.022 62.100 -0.031 0.000 1.368 13 T CB -0.373 68.480 68.868 -0.026 0.000 1.227 13 T HN 0.375 nan 8.240 nan 0.000 0.398 14 L N 1.272 122.451 121.223 -0.074 0.000 1.989 14 L HA 0.161 4.501 4.340 -0.000 0.000 0.211 14 L C 0.493 177.279 176.870 -0.140 0.000 1.071 14 L CA 1.677 56.450 54.840 -0.111 0.000 0.749 14 L CB -0.800 41.165 42.059 -0.157 0.000 0.890 14 L HN 0.205 nan 8.230 nan 0.000 0.431 15 L N 0.189 121.317 121.223 -0.159 0.000 2.439 15 L HA 0.216 4.556 4.340 -0.000 0.000 0.261 15 L C 0.356 177.184 176.870 -0.070 0.000 1.153 15 L CA -0.700 54.055 54.840 -0.141 0.000 0.808 15 L CB 0.280 42.250 42.059 -0.148 0.000 1.126 15 L HN 0.341 nan 8.230 nan 0.000 0.460 16 N N 0.138 118.809 118.700 -0.049 0.000 2.431 16 N HA 0.026 4.765 4.740 -0.000 0.000 0.289 16 N C 0.725 176.228 175.510 -0.010 0.000 1.277 16 N CA -0.519 52.517 53.050 -0.024 0.000 0.972 16 N CB 0.053 38.531 38.487 -0.016 0.000 1.143 16 N HN 0.665 nan 8.380 nan 0.000 0.578 17 E N 0.278 120.477 120.200 -0.002 0.000 2.097 17 E HA -0.266 4.084 4.350 -0.000 0.000 0.196 17 E C 0.627 177.234 176.600 0.011 0.000 1.000 17 E CA 1.431 57.834 56.400 0.006 0.000 0.804 17 E CB -0.426 29.279 29.700 0.007 0.000 0.740 17 E HN 0.606 nan 8.360 nan 0.000 0.454 18 K N 0.634 121.040 120.400 0.011 0.000 2.439 18 K HA -0.057 4.263 4.320 -0.000 0.000 0.197 18 K C 0.731 177.345 176.600 0.024 0.000 1.041 18 K CA 0.497 56.794 56.287 0.018 0.000 0.970 18 K CB -0.385 32.125 32.500 0.016 0.000 0.773 18 K HN 0.217 nan 8.250 nan 0.000 0.479 19 N N 1.293 120.002 118.700 0.016 0.000 2.861 19 N HA -0.129 4.611 4.740 -0.000 0.000 0.247 19 N C -1.145 174.382 175.510 0.029 0.000 1.117 19 N CA 0.594 53.657 53.050 0.022 0.000 0.703 19 N CB -0.740 37.773 38.487 0.045 0.000 1.052 19 N HN 0.439 nan 8.380 nan 0.000 0.555 20 E N -0.129 120.076 120.200 0.010 0.000 2.316 20 E HA 0.539 4.889 4.350 -0.000 0.000 0.258 20 E C -0.333 176.248 176.600 -0.033 0.000 0.952 20 E CA -0.881 55.531 56.400 0.019 0.000 0.818 20 E CB 1.231 30.946 29.700 0.026 0.000 1.260 20 E HN 0.086 nan 8.360 nan 0.000 0.416 21 L N 1.905 123.118 121.223 -0.016 0.000 2.288 21 L HA 0.429 4.769 4.340 -0.000 0.000 0.283 21 L C -0.592 176.265 176.870 -0.022 0.000 1.072 21 L CA -0.206 54.599 54.840 -0.059 0.000 0.862 21 L CB -0.121 41.916 42.059 -0.036 0.000 1.245 21 L HN 0.620 nan 8.230 nan 0.000 0.432 22 A N 3.315 126.117 122.820 -0.030 0.000 2.565 22 A HA 0.047 4.367 4.320 -0.000 0.000 0.237 22 A C 1.118 178.697 177.584 -0.008 0.000 1.053 22 A CA 0.251 52.280 52.037 -0.014 0.000 0.755 22 A CB 0.228 19.219 19.000 -0.016 0.000 0.980 22 A HN 0.834 nan 8.150 nan 0.000 0.506 23 Q N 2.503 122.303 119.800 -0.000 0.000 2.291 23 Q HA -0.076 4.264 4.340 -0.000 0.000 0.206 23 Q C 1.788 177.789 176.000 0.001 0.000 0.976 23 Q CA 2.417 58.222 55.803 0.003 0.000 0.875 23 Q CB -0.381 28.361 28.738 0.006 0.000 0.927 23 Q HN 0.886 nan 8.270 nan 0.000 0.450 24 A N -0.887 121.932 122.820 -0.001 0.000 1.968 24 A HA -0.092 4.228 4.320 -0.000 0.000 0.217 24 A C 2.133 179.715 177.584 -0.002 0.000 1.169 24 A CA 1.617 53.654 52.037 -0.000 0.000 0.638 24 A CB -0.638 18.361 19.000 -0.000 0.000 0.812 24 A HN 0.490 nan 8.150 nan 0.000 0.446 25 T N 0.238 114.786 114.554 -0.009 0.000 2.857 25 T HA -0.012 4.338 4.350 -0.000 0.000 0.266 25 T C 1.760 176.454 174.700 -0.009 0.000 1.048 25 T CA 1.223 63.314 62.100 -0.014 0.000 1.139 25 T CB -0.357 68.490 68.868 -0.034 0.000 0.874 25 T HN 0.416 nan 8.240 nan 0.000 0.455 26 I N 1.673 122.240 120.570 -0.005 0.000 2.286 26 I HA -0.184 3.986 4.170 -0.000 0.000 0.248 26 I C 2.177 178.297 176.117 0.005 0.000 1.115 26 I CA 1.219 62.521 61.300 0.003 0.000 1.392 26 I CB -0.359 37.646 38.000 0.009 0.000 1.065 26 I HN 0.161 nan 8.210 nan 0.000 0.418 27 D N 1.103 121.506 120.400 0.004 0.000 2.103 27 D HA -0.098 4.542 4.640 -0.000 0.000 0.199 27 D C 2.292 178.596 176.300 0.007 0.000 0.978 27 D CA 1.482 55.486 54.000 0.005 0.000 0.829 27 D CB -0.304 40.499 40.800 0.005 0.000 0.981 27 D HN 0.301 nan 8.370 nan 0.000 0.464 28 A N 0.933 123.758 122.820 0.007 0.000 1.883 28 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 28 A C 2.551 180.143 177.584 0.013 0.000 1.186 28 A CA 1.449 53.493 52.037 0.011 0.000 0.624 28 A CB -0.926 18.082 19.000 0.013 0.000 0.822 28 A HN 0.146 nan 8.150 nan 0.000 0.444 29 V N 0.121 120.041 119.914 0.010 0.000 2.407 29 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 29 V C 2.671 178.773 176.094 0.013 0.000 1.055 29 V CA 2.180 64.487 62.300 0.012 0.000 1.049 29 V CB -0.751 31.077 31.823 0.009 0.000 0.662 29 V HN 0.619 nan 8.190 nan 0.000 0.455 30 Q N -0.559 119.247 119.800 0.010 0.000 2.167 30 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 30 Q C 2.419 178.425 176.000 0.010 0.000 0.970 30 Q CA 1.608 57.416 55.803 0.009 0.000 0.855 30 Q CB -0.323 28.419 28.738 0.007 0.000 0.911 30 Q HN 0.686 nan 8.270 nan 0.000 0.438 31 A N 1.109 123.936 122.820 0.011 0.000 1.933 31 A HA -0.092 4.228 4.320 -0.000 0.000 0.218 31 A C 2.260 179.853 177.584 0.015 0.000 1.175 31 A CA 1.646 53.690 52.037 0.012 0.000 0.628 31 A CB -0.497 18.510 19.000 0.012 0.000 0.814 31 A HN 0.381 nan 8.150 nan 0.000 0.444 32 A N -0.528 122.303 122.820 0.018 0.000 1.930 32 A HA -0.026 4.294 4.320 -0.000 0.000 0.215 32 A C 2.094 179.691 177.584 0.022 0.000 1.176 32 A CA 1.678 53.729 52.037 0.023 0.000 0.632 32 A CB -0.371 18.645 19.000 0.028 0.000 0.819 32 A HN 0.516 nan 8.150 nan 0.000 0.445 33 K N -0.035 120.376 120.400 0.019 0.000 2.009 33 K HA -0.126 4.194 4.320 -0.000 0.000 0.210 33 K C 2.181 178.789 176.600 0.013 0.000 1.049 33 K CA 1.315 57.612 56.287 0.016 0.000 0.929 33 K CB -0.388 32.118 32.500 0.011 0.000 0.714 33 K HN 0.333 nan 8.250 nan 0.000 0.440 34 A N 1.095 123.921 122.820 0.011 0.000 1.915 34 A HA -0.304 4.016 4.320 -0.000 0.000 0.220 34 A C 2.028 179.619 177.584 0.011 0.000 1.198 34 A CA 2.121 54.164 52.037 0.009 0.000 0.647 34 A CB -0.755 18.250 19.000 0.008 0.000 0.825 34 A HN 0.628 nan 8.150 nan 0.000 0.456 35 Q N -1.562 118.247 119.800 0.015 0.000 2.482 35 Q HA 0.243 4.583 4.340 -0.000 0.000 0.209 35 Q C 0.986 176.998 176.000 0.020 0.000 0.961 35 Q CA 0.793 56.606 55.803 0.016 0.000 0.945 35 Q CB -0.181 28.568 28.738 0.018 0.000 1.012 35 Q HN 1.013 nan 8.270 nan 0.000 0.515 36 G N 0.825 109.638 108.800 0.022 0.000 2.132 36 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.234 36 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.234 36 G C -0.035 174.887 174.900 0.036 0.000 0.989 36 G CA 0.085 45.201 45.100 0.027 0.000 0.676 36 G HN 0.351 nan 8.290 nan 0.000 0.522 37 I N 1.221 121.813 120.570 0.036 0.000 2.416 37 I HA 0.211 4.381 4.170 -0.000 0.000 0.288 37 I C 0.449 176.599 176.117 0.055 0.000 1.051 37 I CA -0.590 60.737 61.300 0.044 0.000 1.375 37 I CB 0.885 38.909 38.000 0.040 0.000 1.407 37 I HN -0.162 nan 8.210 nan 0.000 0.516 38 K N 6.493 126.938 120.400 0.076 0.000 2.294 38 K HA 0.189 4.509 4.320 -0.000 0.000 0.288 38 K C -0.629 176.025 176.600 0.089 0.000 1.072 38 K CA -0.202 56.150 56.287 0.108 0.000 0.960 38 K CB 0.419 33.024 32.500 0.175 0.000 1.043 38 K HN 0.319 nan 8.250 nan 0.000 0.455 39 V N 4.040 123.996 119.914 0.070 0.000 2.405 39 V HA 0.088 4.208 4.120 -0.000 0.000 0.264 39 V C 0.397 176.531 176.094 0.066 0.000 1.048 39 V CA -0.707 61.626 62.300 0.055 0.000 0.966 39 V CB 0.996 32.841 31.823 0.036 0.000 1.015 39 V HN 0.275 nan 8.190 nan 0.000 0.477 40 V N 7.131 127.084 119.914 0.065 0.000 2.293 40 V HA 0.330 4.450 4.120 -0.000 0.000 0.275 40 V C 0.241 176.361 176.094 0.044 0.000 1.021 40 V CA -0.438 61.906 62.300 0.073 0.000 0.815 40 V CB 1.255 33.126 31.823 0.080 0.000 1.025 40 V HN 0.665 nan 8.190 nan 0.000 0.448 41 L N 3.910 125.157 121.223 0.040 0.000 2.485 41 L HA 0.212 4.552 4.340 -0.000 0.000 0.275 41 L C -0.185 176.696 176.870 0.019 0.000 1.207 41 L CA 0.141 54.997 54.840 0.026 0.000 0.855 41 L CB 0.488 42.569 42.059 0.036 0.000 1.114 41 L HN 0.597 nan 8.230 nan 0.000 0.485 42 C N 2.158 121.463 119.300 0.009 0.000 2.356 42 C HA 0.462 4.922 4.460 -0.000 0.000 0.324 42 C C 0.485 175.474 174.990 -0.002 0.000 1.167 42 C CA -0.625 58.395 59.018 0.002 0.000 1.420 42 C CB 0.843 28.584 27.740 0.002 0.000 2.036 42 C HN 0.767 nan 8.230 nan 0.000 0.435 43 T N 0.665 115.208 114.554 -0.018 0.000 2.912 43 T HA 0.590 4.940 4.350 -0.000 0.000 0.288 43 T C 1.129 175.804 174.700 -0.041 0.000 1.030 43 T CA 0.296 62.381 62.100 -0.025 0.000 1.020 43 T CB 1.479 70.324 68.868 -0.039 0.000 1.056 43 T HN 0.780 nan 8.240 nan 0.000 0.480 44 G N 2.307 111.096 108.800 -0.019 0.000 2.880 44 G HA2 0.139 4.099 3.960 -0.000 0.000 0.209 44 G HA3 0.139 4.099 3.960 -0.000 0.000 0.209 44 G C 0.719 175.593 174.900 -0.043 0.000 1.157 44 G CA 0.040 45.141 45.100 0.002 0.000 0.779 44 G HN 0.580 nan 8.290 nan 0.000 0.539 45 R N -0.014 120.407 120.500 -0.132 0.000 2.527 45 R HA 0.413 4.753 4.340 -0.000 0.000 0.243 45 R C -2.466 173.423 176.300 -0.685 0.000 1.206 45 R CA -1.721 54.236 56.100 -0.239 0.000 1.134 45 R CB 0.347 30.572 30.300 -0.126 0.000 1.347 45 R HN -0.012 nan 8.270 nan 0.000 0.580 46 P HA 0.038 nan 4.420 nan 0.000 0.279 46 P C 0.238 177.283 177.300 -0.424 0.000 1.276 46 P CA -0.470 62.080 63.100 -0.917 0.000 0.801 46 P CB 0.450 31.919 31.700 -0.385 0.000 1.127 47 L N 1.216 122.260 121.223 -0.299 0.000 2.079 47 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 47 L C 2.101 178.877 176.870 -0.156 0.000 1.081 47 L CA 2.733 57.467 54.840 -0.176 0.000 0.752 47 L CB -2.055 39.934 42.059 -0.116 0.000 0.896 47 L HN 0.503 nan 8.230 nan 0.000 0.433 48 T N -4.258 110.203 114.554 -0.156 0.000 2.897 48 T HA -0.113 4.237 4.350 -0.000 0.000 0.271 48 T C 1.753 176.359 174.700 -0.157 0.000 1.084 48 T CA 1.059 63.073 62.100 -0.143 0.000 1.123 48 T CB -0.975 67.817 68.868 -0.127 0.000 0.865 48 T HN 0.422 nan 8.240 nan 0.000 0.496 49 G N 0.620 109.324 108.800 -0.160 0.000 2.838 49 G HA2 0.243 4.203 3.960 -0.000 0.000 0.210 49 G HA3 0.243 4.203 3.960 -0.000 0.000 0.210 49 G C 1.339 176.137 174.900 -0.171 0.000 1.153 49 G CA 0.518 45.530 45.100 -0.146 0.000 0.778 49 G HN 0.689 nan 8.290 nan 0.000 0.539 50 V N -2.441 117.379 119.914 -0.156 0.000 3.556 50 V HA 0.195 4.315 4.120 -0.000 0.000 0.287 50 V C 2.086 178.054 176.094 -0.211 0.000 1.422 50 V CA 0.629 62.859 62.300 -0.118 0.000 1.038 50 V CB 0.519 32.395 31.823 0.088 0.000 0.850 50 V HN 0.156 nan 8.190 nan 0.000 0.437 51 Q N 2.610 122.288 119.800 -0.203 0.000 2.082 51 Q HA -0.164 4.176 4.340 -0.000 0.000 0.211 51 Q C -0.187 175.707 176.000 -0.176 0.000 1.002 51 Q CA 3.208 58.914 55.803 -0.161 0.000 0.868 51 Q CB -1.688 26.959 28.738 -0.151 0.000 0.931 51 Q HN 0.518 nan 8.270 nan 0.000 0.414 52 P HA -0.101 nan 4.420 nan 0.000 0.223 52 P C 0.457 177.681 177.300 -0.126 0.000 1.151 52 P CA 1.059 64.022 63.100 -0.229 0.000 0.787 52 P CB -0.150 31.368 31.700 -0.304 0.000 0.788 53 Y N -0.403 119.877 120.300 -0.033 0.000 2.133 53 Y HA -0.069 4.481 4.550 -0.000 0.000 0.287 53 Y C 2.318 178.202 175.900 -0.026 0.000 1.134 53 Y CA 0.403 58.488 58.100 -0.026 0.000 1.133 53 Y CB -1.852 36.593 38.460 -0.025 0.000 0.987 53 Y HN -0.177 nan 8.280 nan 0.000 0.502 54 L N -0.111 121.180 121.223 0.113 0.000 2.137 54 L HA -0.280 4.060 4.340 -0.000 0.000 0.213 54 L C 1.850 178.731 176.870 0.018 0.000 1.085 54 L CA 1.432 56.298 54.840 0.044 0.000 0.760 54 L CB -0.500 41.560 42.059 0.003 0.000 0.893 54 L HN 0.232 nan 8.230 nan 0.000 0.434 55 D N 0.242 120.646 120.400 0.006 0.000 2.084 55 D HA -0.002 4.637 4.640 -0.000 0.000 0.199 55 D C 1.426 177.733 176.300 0.012 0.000 0.981 55 D CA 1.065 55.062 54.000 -0.004 0.000 0.841 55 D CB -0.312 40.474 40.800 -0.023 0.000 0.997 55 D HN 0.285 nan 8.370 nan 0.000 0.454 59 I N 2.788 123.352 120.570 -0.009 0.000 2.301 59 I HA 0.199 4.369 4.170 -0.000 0.000 0.292 59 I C -0.389 175.705 176.117 -0.038 0.000 1.046 59 I CA 0.134 61.422 61.300 -0.021 0.000 1.282 59 I CB 0.717 38.712 38.000 -0.007 0.000 1.409 59 I HN -0.012 nan 8.210 nan 0.000 0.484 60 D N 4.095 124.460 120.400 -0.059 0.000 2.671 60 D HA 0.748 5.387 4.640 -0.000 0.000 0.273 60 D C -0.198 176.045 176.300 -0.095 0.000 1.264 60 D CA -0.237 53.722 54.000 -0.069 0.000 0.788 60 D CB 1.176 41.945 40.800 -0.051 0.000 1.324 60 D HN 0.753 nan 8.370 nan 0.000 0.424 61 G N -0.406 108.337 108.800 -0.096 0.000 2.548 61 G HA2 -0.117 3.842 3.960 -0.000 0.000 0.208 61 G HA3 -0.117 3.842 3.960 -0.000 0.000 0.208 61 G C -0.479 174.333 174.900 -0.147 0.000 1.308 61 G CA 0.057 45.096 45.100 -0.103 0.000 0.924 61 G HN 0.629 nan 8.290 nan 0.000 0.540 62 D N -0.347 119.970 120.400 -0.139 0.000 2.369 62 D HA 0.108 4.747 4.640 -0.000 0.000 0.211 62 D C 0.922 177.080 176.300 -0.237 0.000 1.077 62 D CA 0.468 54.379 54.000 -0.148 0.000 0.842 62 D CB 0.535 41.294 40.800 -0.068 0.000 0.947 62 D HN 0.291 nan 8.370 nan 0.000 0.509 63 D N 0.059 120.295 120.400 -0.274 0.000 2.398 63 D HA 0.024 4.664 4.640 -0.000 0.000 0.210 63 D C 0.157 176.123 176.300 -0.557 0.000 1.094 63 D CA 0.260 54.085 54.000 -0.291 0.000 0.839 63 D CB 0.560 41.302 40.800 -0.096 0.000 0.963 63 D HN -0.069 nan 8.370 nan 0.000 0.506 64 Q N -0.277 119.107 119.800 -0.693 0.000 2.297 64 Q HA 0.451 4.791 4.340 -0.000 0.000 0.269 64 Q C -0.930 174.540 176.000 -0.884 0.000 1.051 64 Q CA -0.621 54.814 55.803 -0.612 0.000 0.869 64 Q CB 1.761 30.357 28.738 -0.237 0.000 1.346 64 Q HN 0.095 nan 8.270 nan 0.000 0.457 65 Y N -1.358 118.941 120.300 -0.002 0.000 2.625 65 Y HA 0.769 5.319 4.550 0.000 0.000 0.338 65 Y C -0.734 175.162 175.900 -0.007 0.000 1.123 65 Y CA -1.195 56.903 58.100 -0.005 0.000 1.046 65 Y CB 2.138 40.597 38.460 -0.002 0.000 1.299 65 Y HN 0.671 nan 8.280 nan 0.000 0.464 66 A N 1.079 123.998 122.820 0.165 0.000 2.547 66 A HA 0.776 5.096 4.320 -0.000 0.000 0.297 66 A C -1.958 175.660 177.584 0.056 0.000 1.056 66 A CA -0.563 51.520 52.037 0.077 0.000 0.688 66 A CB 0.969 19.985 19.000 0.027 0.000 1.282 66 A HN 0.609 nan 8.150 nan 0.000 0.400 67 I N 2.411 123.000 120.570 0.031 0.000 2.315 67 I HA 0.468 4.638 4.170 -0.000 0.000 0.291 67 I C 0.738 176.851 176.117 -0.007 0.000 1.006 67 I CA 0.405 61.717 61.300 0.020 0.000 1.265 67 I CB 1.894 39.902 38.000 0.013 0.000 1.387 67 I HN 0.771 nan 8.210 nan 0.000 0.475 68 T N 1.485 116.031 114.554 -0.014 0.000 2.927 68 T HA 0.594 4.944 4.350 -0.000 0.000 0.286 68 T C 0.037 174.733 174.700 -0.007 0.000 1.040 68 T CA -0.690 61.332 62.100 -0.130 0.000 1.010 68 T CB 0.817 69.497 68.868 -0.314 0.000 1.177 68 T HN 0.275 nan 8.240 nan 0.000 0.546 69 F N 0.930 120.878 119.950 -0.003 0.000 2.969 69 F HA -0.223 4.304 4.527 -0.000 0.000 0.273 69 F C 0.797 176.595 175.800 -0.005 0.000 0.986 69 F CA 0.467 58.459 58.000 -0.013 0.000 0.926 69 F CB -2.747 36.242 39.000 -0.019 0.000 0.887 69 F HN 0.912 nan 8.300 nan 0.000 0.816 70 N N -1.199 117.568 118.700 0.112 0.000 2.696 70 N HA -0.127 4.613 4.740 -0.000 0.000 0.249 70 N C 1.077 176.633 175.510 0.076 0.000 1.090 70 N CA 1.128 54.223 53.050 0.075 0.000 0.716 70 N CB -1.057 37.469 38.487 0.066 0.000 1.020 70 N HN 1.283 nan 8.380 nan 0.000 0.548 71 G N -1.979 106.877 108.800 0.093 0.000 2.141 71 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.231 71 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.231 71 G C 0.748 175.742 174.900 0.157 0.000 0.984 71 G CA 0.434 45.591 45.100 0.094 0.000 0.660 71 G HN 0.450 nan 8.290 nan 0.000 0.525 72 S N -1.306 114.503 115.700 0.182 0.000 2.461 72 S HA 0.361 4.831 4.470 -0.000 0.000 0.228 72 S C 1.041 175.734 174.600 0.155 0.000 1.005 72 S CA 1.520 59.828 58.200 0.180 0.000 0.942 72 S CB 0.079 63.349 63.200 0.117 0.000 0.776 72 S HN 1.793 nan 8.310 nan 0.000 0.514 73 V N 0.091 120.109 119.914 0.173 0.000 2.733 73 V HA 0.856 4.976 4.120 -0.000 0.000 0.306 73 V C -0.987 175.156 176.094 0.082 0.000 1.084 73 V CA -0.571 61.797 62.300 0.113 0.000 0.905 73 V CB 1.351 33.269 31.823 0.160 0.000 1.010 73 V HN 0.173 nan 8.190 nan 0.000 0.424 74 A N 6.109 128.953 122.820 0.040 0.000 2.305 74 A HA 0.938 5.257 4.320 -0.000 0.000 0.322 74 A C -0.387 177.230 177.584 0.054 0.000 1.187 74 A CA -0.363 51.696 52.037 0.036 0.000 0.825 74 A CB 1.209 20.210 19.000 0.002 0.000 1.164 74 A HN 1.396 nan 8.150 nan 0.000 0.498 75 Q N 0.285 120.139 119.800 0.090 0.000 2.482 75 Q HA 0.609 4.949 4.340 -0.000 0.000 0.286 75 Q C -0.573 175.525 176.000 0.164 0.000 1.007 75 Q CA -0.805 55.059 55.803 0.103 0.000 0.801 75 Q CB 0.872 29.645 28.738 0.060 0.000 1.455 75 Q HN 0.689 nan 8.270 nan 0.000 0.398 76 T N -1.151 113.479 114.554 0.128 0.000 2.860 76 T HA 0.206 4.556 4.350 -0.000 0.000 0.299 76 T C 1.313 175.989 174.700 -0.041 0.000 1.045 76 T CA -0.681 61.421 62.100 0.003 0.000 1.071 76 T CB 0.330 69.175 68.868 -0.038 0.000 0.985 76 T HN 0.567 nan 8.240 nan 0.000 0.537 77 I N 1.585 122.091 120.570 -0.107 0.000 2.614 77 I HA -0.104 4.066 4.170 -0.000 0.000 0.258 77 I C 2.630 178.709 176.117 -0.063 0.000 1.189 77 I CA 1.263 62.517 61.300 -0.077 0.000 1.462 77 I CB -1.804 36.141 38.000 -0.092 0.000 1.092 77 I HN 0.886 nan 8.210 nan 0.000 0.442 78 S N 0.294 115.955 115.700 -0.065 0.000 2.561 78 S HA 0.169 4.639 4.470 -0.000 0.000 0.225 78 S C 1.682 176.262 174.600 -0.033 0.000 0.977 78 S CA 0.590 58.760 58.200 -0.049 0.000 0.926 78 S CB 0.030 63.201 63.200 -0.048 0.000 0.769 78 S HN 0.581 nan 8.310 nan 0.000 0.533 79 G N 1.089 109.874 108.800 -0.024 0.000 2.184 79 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.206 79 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.206 79 G C -0.091 174.812 174.900 0.005 0.000 0.995 79 G CA -0.071 45.022 45.100 -0.011 0.000 0.651 79 G HN 0.662 nan 8.290 nan 0.000 0.511 80 K N 1.508 121.913 120.400 0.009 0.000 2.338 80 K HA 0.485 4.805 4.320 -0.000 0.000 0.290 80 K C 0.431 177.053 176.600 0.036 0.000 1.069 80 K CA -0.430 55.869 56.287 0.020 0.000 0.941 80 K CB 0.566 33.080 32.500 0.023 0.000 1.023 80 K HN 0.027 nan 8.250 nan 0.000 0.477 81 V N 7.413 127.343 119.914 0.027 0.000 2.470 81 V HA 0.026 4.145 4.120 -0.000 0.000 0.276 81 V C 1.124 177.227 176.094 0.015 0.000 1.040 81 V CA -0.068 62.246 62.300 0.025 0.000 1.008 81 V CB 0.825 32.657 31.823 0.013 0.000 0.990 81 V HN 0.811 nan 8.190 nan 0.000 0.477 82 L N 3.435 124.670 121.223 0.019 0.000 2.463 82 L HA 0.252 4.592 4.340 -0.000 0.000 0.219 82 L C 0.694 177.543 176.870 -0.035 0.000 1.088 82 L CA 0.677 55.518 54.840 0.002 0.000 0.849 82 L CB 0.175 42.242 42.059 0.014 0.000 1.012 82 L HN 0.661 nan 8.230 nan 0.000 0.468 83 T N 1.316 115.839 114.554 -0.050 0.000 2.971 83 T HA 0.379 4.729 4.350 -0.000 0.000 0.304 83 T C -1.143 173.467 174.700 -0.151 0.000 1.038 83 T CA -0.778 61.251 62.100 -0.119 0.000 1.007 83 T CB 1.853 70.662 68.868 -0.098 0.000 1.055 83 T HN 0.179 nan 8.240 nan 0.000 0.451 84 N N 1.453 119.994 118.700 -0.265 0.000 2.235 84 N HA 0.249 4.989 4.740 -0.000 0.000 0.293 84 N C -1.682 173.555 175.510 -0.455 0.000 1.083 84 N CA -0.727 52.174 53.050 -0.248 0.000 0.801 84 N CB 1.708 40.131 38.487 -0.106 0.000 1.559 84 N HN 0.552 nan 8.380 nan 0.000 0.472 85 H N 0.753 119.826 119.070 0.004 0.000 2.736 85 H HA 0.372 4.928 4.556 -0.000 0.000 0.271 85 H C -0.474 174.847 175.328 -0.012 0.000 1.184 85 H CA -0.356 55.694 56.048 0.003 0.000 1.378 85 H CB 0.980 30.748 29.762 0.009 0.000 1.428 85 H HN 0.456 nan 8.280 nan 0.000 0.500 86 S N 2.122 117.853 115.700 0.052 0.000 2.713 86 S HA 0.450 4.920 4.470 -0.000 0.000 0.283 86 S C 0.667 175.280 174.600 0.023 0.000 1.161 86 S CA -0.795 57.404 58.200 -0.002 0.000 0.999 86 S CB 1.356 64.537 63.200 -0.030 0.000 1.039 86 S HN 0.373 nan 8.310 nan 0.000 0.548 87 L N 2.149 123.359 121.223 -0.023 0.000 2.371 87 L HA 0.301 4.641 4.340 -0.000 0.000 0.272 87 L C 1.257 178.146 176.870 0.032 0.000 1.124 87 L CA -0.552 54.288 54.840 0.000 0.000 0.816 87 L CB 0.777 42.775 42.059 -0.102 0.000 1.129 87 L HN 0.759 nan 8.230 nan 0.000 0.448 88 T N -1.295 113.311 114.554 0.086 0.000 2.754 88 T HA -0.000 4.350 4.350 -0.000 0.000 0.286 88 T C 0.943 175.723 174.700 0.134 0.000 0.997 88 T CA 0.004 62.168 62.100 0.107 0.000 0.982 88 T CB 0.550 69.490 68.868 0.121 0.000 1.027 88 T HN 0.476 nan 8.240 nan 0.000 0.529 89 Y N 0.862 121.187 120.300 0.042 0.000 2.200 89 Y HA 0.017 4.567 4.550 -0.000 0.000 0.290 89 Y C 2.543 178.523 175.900 0.133 0.000 1.137 89 Y CA 1.885 60.029 58.100 0.074 0.000 1.163 89 Y CB -0.399 38.080 38.460 0.032 0.000 0.988 89 Y HN 0.769 nan 8.280 nan 0.000 0.518 90 E N 0.308 120.638 120.200 0.216 0.000 2.160 90 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 90 E C 1.786 178.435 176.600 0.080 0.000 0.991 90 E CA 1.586 58.067 56.400 0.135 0.000 0.810 90 E CB -0.318 29.461 29.700 0.131 0.000 0.742 90 E HN 0.504 nan 8.360 nan 0.000 0.466 91 D N -0.655 119.805 120.400 0.101 0.000 2.097 91 D HA -0.176 4.464 4.640 -0.000 0.000 0.195 91 D C 1.882 178.144 176.300 -0.063 0.000 0.989 91 D CA 1.014 55.069 54.000 0.092 0.000 0.827 91 D CB -0.466 40.409 40.800 0.126 0.000 0.966 91 D HN 0.282 nan 8.370 nan 0.000 0.456 92 Y N 1.520 121.703 120.300 -0.195 0.000 2.181 92 Y HA -0.153 4.397 4.550 -0.000 0.000 0.288 92 Y C 2.188 177.936 175.900 -0.254 0.000 1.146 92 Y CA 1.185 59.142 58.100 -0.239 0.000 1.164 92 Y CB -0.446 37.807 38.460 -0.345 0.000 0.982 92 Y HN -0.098 nan 8.280 nan 0.000 0.515 93 I N 0.151 120.475 120.570 -0.410 0.000 2.315 93 I HA -0.283 3.887 4.170 -0.000 0.000 0.248 93 I C 1.844 177.790 176.117 -0.284 0.000 1.117 93 I CA 1.569 62.623 61.300 -0.411 0.000 1.404 93 I CB -0.372 37.543 38.000 -0.142 0.000 1.071 93 I HN 0.232 nan 8.210 nan 0.000 0.419 94 D N 0.628 120.939 120.400 -0.147 0.000 2.117 94 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 94 D C 2.310 178.592 176.300 -0.031 0.000 0.982 94 D CA 1.248 55.249 54.000 0.002 0.000 0.828 94 D CB -0.130 40.744 40.800 0.124 0.000 0.967 94 D HN 0.256 nan 8.370 nan 0.000 0.464 95 L N 0.524 121.565 121.223 -0.304 0.000 2.109 95 L HA -0.052 4.288 4.340 -0.000 0.000 0.207 95 L C 2.406 178.865 176.870 -0.684 0.000 1.086 95 L CA 0.754 55.357 54.840 -0.396 0.000 0.760 95 L CB -0.310 41.451 42.059 -0.496 0.000 0.910 95 L HN -0.031 nan 8.230 nan 0.000 0.437 96 E N 1.053 120.652 120.200 -1.001 0.000 2.072 96 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 96 E C 2.156 178.475 176.600 -0.467 0.000 0.985 96 E CA 1.399 57.145 56.400 -1.089 0.000 0.801 96 E CB 0.120 29.232 29.700 -0.980 0.000 0.750 96 E HN 0.390 nan 8.360 nan 0.000 0.452 97 A N 0.486 123.144 122.820 -0.271 0.000 1.883 97 A HA -0.200 4.120 4.320 -0.000 0.000 0.217 97 A C 2.064 179.665 177.584 0.028 0.000 1.186 97 A CA 1.597 53.583 52.037 -0.085 0.000 0.624 97 A CB -1.357 17.633 19.000 -0.017 0.000 0.822 97 A HN 0.534 nan 8.150 nan 0.000 0.444 98 W N 0.522 121.793 121.300 -0.049 0.000 2.358 98 W HA -0.075 4.585 4.660 -0.000 0.000 0.303 98 W C 2.495 179.030 176.519 0.028 0.000 1.208 98 W CA 2.034 59.403 57.345 0.041 0.000 1.274 98 W CB -0.272 29.322 29.460 0.223 0.000 1.138 98 W HN 0.381 nan 8.180 nan 0.000 0.515 99 A N 0.541 123.470 122.820 0.182 0.000 1.997 99 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 99 A C 2.024 179.549 177.584 -0.098 0.000 1.172 99 A CA 2.167 54.261 52.037 0.096 0.000 0.645 99 A CB -0.717 18.279 19.000 -0.007 0.000 0.813 99 A HN 0.455 nan 8.150 nan 0.000 0.454 100 R N -1.058 119.367 120.500 -0.124 0.000 2.100 100 R HA 0.033 4.373 4.340 -0.000 0.000 0.220 100 R C 2.202 178.405 176.300 -0.163 0.000 1.091 100 R CA 1.021 57.049 56.100 -0.120 0.000 0.986 100 R CB -0.159 30.090 30.300 -0.085 0.000 0.888 100 R HN 0.490 nan 8.270 nan 0.000 0.444 101 K N 0.214 120.485 120.400 -0.214 0.000 2.032 101 K HA -0.106 4.214 4.320 -0.000 0.000 0.209 101 K C 1.822 178.221 176.600 -0.335 0.000 1.048 101 K CA 1.399 57.537 56.287 -0.248 0.000 0.927 101 K CB -0.033 32.312 32.500 -0.258 0.000 0.712 101 K HN 0.010 nan 8.250 nan 0.000 0.441 102 V N 1.032 120.609 119.914 -0.562 0.000 3.217 102 V HA -0.060 4.060 4.120 -0.000 0.000 0.264 102 V C 0.088 176.006 176.094 -0.294 0.000 1.135 102 V CA 0.431 62.401 62.300 -0.549 0.000 1.142 102 V CB -0.667 30.537 31.823 -1.031 0.000 0.754 102 V HN 0.403 nan 8.190 nan 0.000 0.484 103 R N -1.043 119.325 120.500 -0.219 0.000 3.246 103 R HA -0.138 4.202 4.340 -0.000 0.000 0.260 103 R C -0.106 176.161 176.300 -0.054 0.000 1.034 103 R CA 0.906 56.936 56.100 -0.117 0.000 0.691 103 R CB -2.433 27.818 30.300 -0.082 0.000 1.186 103 R HN 0.535 nan 8.270 nan 0.000 0.416 104 A N 0.591 123.402 122.820 -0.015 0.000 2.343 104 A HA 0.641 4.961 4.320 -0.000 0.000 0.316 104 A C -0.162 177.547 177.584 0.207 0.000 1.104 104 A CA -0.743 51.379 52.037 0.142 0.000 0.768 104 A CB 0.722 19.853 19.000 0.218 0.000 1.213 104 A HN 0.374 nan 8.150 nan 0.000 0.456 105 H N 0.015 119.218 119.070 0.221 0.000 2.929 105 H HA 0.346 4.902 4.556 -0.000 0.000 0.358 105 H C -0.870 174.660 175.328 0.337 0.000 1.111 105 H CA 2.023 58.213 56.048 0.236 0.000 1.409 105 H CB 0.291 30.160 29.762 0.178 0.000 1.373 105 H HN 0.595 nan 8.280 nan 0.000 0.610 106 F N 1.961 122.034 119.950 0.204 0.000 2.604 106 F HA 0.267 4.794 4.527 -0.000 0.000 0.316 106 F C -1.550 174.287 175.800 0.062 0.000 1.136 106 F CA -0.546 57.489 58.000 0.059 0.000 0.989 106 F CB 1.373 40.363 39.000 -0.016 0.000 1.258 106 F HN 0.656 nan 8.300 nan 0.000 0.451 107 Q N 6.695 126.107 119.800 -0.646 0.000 2.416 107 Q HA 0.757 5.096 4.340 -0.000 0.000 0.281 107 Q C -1.700 173.901 176.000 -0.665 0.000 1.067 107 Q CA -1.081 54.477 55.803 -0.409 0.000 0.809 107 Q CB 3.269 31.919 28.738 -0.147 0.000 1.418 107 Q HN 0.826 nan 8.270 nan 0.000 0.411 108 I N -2.149 118.230 120.570 -0.320 0.000 2.797 108 I HA 0.645 4.814 4.170 -0.000 0.000 0.307 108 I C -0.957 175.081 176.117 -0.131 0.000 1.033 108 I CA -0.992 60.139 61.300 -0.281 0.000 1.071 108 I CB 2.431 40.314 38.000 -0.195 0.000 1.255 108 I HN 0.660 nan 8.210 nan 0.000 0.445 109 E N 2.488 122.579 120.200 -0.181 0.000 2.185 109 E HA 0.406 4.756 4.350 -0.000 0.000 0.261 109 E C -1.070 175.412 176.600 -0.197 0.000 0.879 109 E CA -0.637 55.699 56.400 -0.107 0.000 0.756 109 E CB 2.369 32.041 29.700 -0.047 0.000 1.152 109 E HN 0.643 nan 8.360 nan 0.000 0.416 110 T N 2.590 117.148 114.554 0.006 0.000 2.927 110 T HA 0.221 4.571 4.350 -0.000 0.000 0.281 110 T C -1.887 172.878 174.700 0.107 0.000 0.998 110 T CA -1.846 60.263 62.100 0.015 0.000 1.019 110 T CB 1.017 70.006 68.868 0.201 0.000 1.061 110 T HN 0.207 nan 8.240 nan 0.000 0.518 111 P HA 0.069 nan 4.420 nan 0.000 0.236 111 P C 0.221 177.550 177.300 0.047 0.000 1.172 111 P CA 0.818 64.047 63.100 0.216 0.000 0.759 111 P CB 0.260 32.054 31.700 0.157 0.000 0.843 112 D N -3.255 117.132 120.400 -0.023 0.000 2.434 112 D HA 0.131 4.771 4.640 -0.000 0.000 0.288 112 D C 0.139 176.073 176.300 -0.611 0.000 1.083 112 D CA 0.626 54.445 54.000 -0.301 0.000 0.903 112 D CB 0.599 41.255 40.800 -0.240 0.000 1.476 112 D HN 0.151 nan 8.370 nan 0.000 0.502 113 Y N -0.056 120.225 120.300 -0.031 0.000 2.571 113 Y HA 0.433 4.983 4.550 -0.000 0.000 0.341 113 Y C -0.364 175.423 175.900 -0.188 0.000 1.076 113 Y CA -0.968 57.012 58.100 -0.200 0.000 1.029 113 Y CB 1.982 40.129 38.460 -0.522 0.000 1.308 113 Y HN -0.332 nan 8.280 nan 0.000 0.461 114 I N 2.785 123.347 120.570 -0.013 0.000 2.416 114 I HA 0.130 4.300 4.170 -0.000 0.000 0.288 114 I C -1.013 175.004 176.117 -0.167 0.000 1.051 114 I CA 0.031 61.314 61.300 -0.029 0.000 1.375 114 I CB 0.255 38.262 38.000 0.012 0.000 1.407 114 I HN 0.436 nan 8.210 nan 0.000 0.516 115 Y N 4.073 124.372 120.300 -0.000 0.000 2.409 115 Y HA 0.589 5.139 4.550 -0.000 0.000 0.339 115 Y C 0.442 176.344 175.900 0.003 0.000 1.033 115 Y CA -0.470 57.617 58.100 -0.020 0.000 1.094 115 Y CB 2.155 40.566 38.460 -0.081 0.000 1.210 115 Y HN 0.434 nan 8.280 nan 0.000 0.456 116 T N 0.256 114.932 114.554 0.203 0.000 2.889 116 T HA 0.650 5.000 4.350 -0.000 0.000 0.315 116 T C -0.506 174.328 174.700 0.224 0.000 1.291 116 T CA -0.093 62.137 62.100 0.217 0.000 1.028 116 T CB 1.243 70.241 68.868 0.217 0.000 1.235 116 T HN 0.691 nan 8.240 nan 0.000 0.491 117 A N 2.657 125.634 122.820 0.261 0.000 2.470 117 A HA 0.371 4.691 4.320 -0.000 0.000 0.251 117 A C 0.417 178.233 177.584 0.387 0.000 1.245 117 A CA -0.318 51.871 52.037 0.252 0.000 0.932 117 A CB -0.053 19.045 19.000 0.163 0.000 1.037 117 A HN 0.705 nan 8.150 nan 0.000 0.522 118 N N 1.306 120.219 118.700 0.355 0.000 2.405 118 N HA 0.106 4.846 4.740 -0.000 0.000 0.260 118 N C 0.502 176.154 175.510 0.237 0.000 1.152 118 N CA 0.151 53.370 53.050 0.281 0.000 0.948 118 N CB 1.135 39.844 38.487 0.371 0.000 1.111 118 N HN 0.360 nan 8.380 nan 0.000 0.485 119 K N 0.469 120.949 120.400 0.132 0.000 2.211 119 K HA -0.050 4.270 4.320 -0.000 0.000 0.203 119 K C -0.396 176.190 176.600 -0.023 0.000 1.050 119 K CA 0.815 57.058 56.287 -0.073 0.000 0.945 119 K CB 0.204 32.665 32.500 -0.065 0.000 0.732 119 K HN 0.397 nan 8.250 nan 0.000 0.451 120 D N 1.152 121.605 120.400 0.088 0.000 2.428 120 D HA 0.190 4.830 4.640 -0.000 0.000 0.221 120 D C -0.459 175.970 176.300 0.215 0.000 1.123 120 D CA -0.072 54.007 54.000 0.132 0.000 0.869 120 D CB 0.470 41.374 40.800 0.174 0.000 1.032 120 D HN 0.019 nan 8.370 nan 0.000 0.506 121 I N 1.444 122.068 120.570 0.090 0.000 2.396 121 I HA 0.024 4.194 4.170 -0.000 0.000 0.289 121 I C 1.103 177.170 176.117 -0.083 0.000 1.056 121 I CA -0.439 60.901 61.300 0.066 0.000 1.365 121 I CB 0.853 38.876 38.000 0.039 0.000 1.407 121 I HN 0.194 nan 8.210 nan 0.000 0.509 122 S N 4.952 120.502 115.700 -0.251 0.000 2.573 122 S HA 0.002 4.472 4.470 -0.000 0.000 0.297 122 S C 1.395 175.838 174.600 -0.262 0.000 1.280 122 S CA 0.156 58.076 58.200 -0.466 0.000 1.061 122 S CB 0.889 63.851 63.200 -0.396 0.000 0.812 122 S HN 0.749 nan 8.310 nan 0.000 0.500 123 A N 4.659 127.246 122.820 -0.389 0.000 2.070 123 A HA -0.002 4.318 4.320 -0.000 0.000 0.220 123 A C 1.446 178.768 177.584 -0.436 0.000 1.159 123 A CA 1.359 53.146 52.037 -0.416 0.000 0.656 123 A CB -0.713 17.972 19.000 -0.525 0.000 0.800 123 A HN 0.971 nan 8.150 nan 0.000 0.453 124 Y N -0.448 119.716 120.300 -0.227 0.000 2.420 124 Y HA -0.024 4.526 4.550 -0.000 0.000 0.292 124 Y C 2.709 178.620 175.900 0.017 0.000 1.119 124 Y CA 1.299 59.291 58.100 -0.180 0.000 1.229 124 Y CB -0.661 37.661 38.460 -0.230 0.000 1.026 124 Y HN 0.215 nan 8.280 nan 0.000 0.554 125 T N 0.229 114.879 114.554 0.161 0.000 2.821 125 T HA -0.127 4.223 4.350 -0.000 0.000 0.267 125 T C 1.825 176.588 174.700 0.105 0.000 1.046 125 T CA 1.339 63.533 62.100 0.157 0.000 1.139 125 T CB -0.321 68.615 68.868 0.114 0.000 0.871 125 T HN 0.099 nan 8.240 nan 0.000 0.454 126 I N 1.651 122.241 120.570 0.033 0.000 2.202 126 I HA -0.051 4.119 4.170 -0.000 0.000 0.242 126 I C 2.720 178.864 176.117 0.045 0.000 1.091 126 I CA 0.938 62.250 61.300 0.019 0.000 1.368 126 I CB -0.772 37.200 38.000 -0.047 0.000 1.058 126 I HN 0.155 nan 8.210 nan 0.000 0.410 127 A N -0.122 122.693 122.820 -0.008 0.000 1.958 127 A HA -0.323 3.997 4.320 -0.000 0.000 0.221 127 A C 2.272 179.946 177.584 0.150 0.000 1.178 127 A CA 2.377 54.423 52.037 0.016 0.000 0.642 127 A CB -0.731 18.225 19.000 -0.074 0.000 0.816 127 A HN 0.476 nan 8.150 nan 0.000 0.453 128 E N -0.097 120.221 120.200 0.196 0.000 2.028 128 E HA -0.132 4.218 4.350 -0.000 0.000 0.191 128 E C 2.239 178.943 176.600 0.173 0.000 0.988 128 E CA 1.595 58.144 56.400 0.248 0.000 0.799 128 E CB -0.543 29.345 29.700 0.313 0.000 0.755 128 E HN 0.452 nan 8.360 nan 0.000 0.447 129 S N -1.377 114.410 115.700 0.145 0.000 2.380 129 S HA -0.251 4.219 4.470 -0.000 0.000 0.229 129 S C 1.938 176.607 174.600 0.116 0.000 1.043 129 S CA 1.550 59.815 58.200 0.109 0.000 1.038 129 S CB -0.652 62.608 63.200 0.100 0.000 0.872 129 S HN 0.517 nan 8.310 nan 0.000 0.456 130 Y N 1.741 122.053 120.300 0.021 0.000 2.084 130 Y HA 0.009 4.559 4.550 -0.000 0.000 0.279 130 Y C 2.046 177.951 175.900 0.008 0.000 1.119 130 Y CA 2.037 60.141 58.100 0.006 0.000 1.101 130 Y CB -0.570 37.889 38.460 -0.002 0.000 0.989 130 Y HN 0.244 nan 8.280 nan 0.000 0.484 131 L N -1.191 120.135 121.223 0.171 0.000 2.265 131 L HA -0.150 4.190 4.340 -0.000 0.000 0.215 131 L C 2.013 178.885 176.870 0.004 0.000 1.117 131 L CA 0.645 55.532 54.840 0.079 0.000 0.782 131 L CB -0.544 41.609 42.059 0.157 0.000 0.914 131 L HN 0.137 nan 8.230 nan 0.000 0.441 132 V N -1.286 118.637 119.914 0.016 0.000 3.644 132 V HA 0.145 4.265 4.120 -0.000 0.000 0.267 132 V C 0.894 176.948 176.094 -0.067 0.000 1.277 132 V CA 0.073 62.366 62.300 -0.013 0.000 1.096 132 V CB -0.310 31.534 31.823 0.036 0.000 0.828 132 V HN 0.510 nan 8.190 nan 0.000 0.446 136 I N 1.892 122.494 120.570 0.053 0.000 2.312 136 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 136 I C -0.318 175.756 176.117 -0.072 0.000 1.008 136 I CA -0.229 61.071 61.300 -0.000 0.000 1.226 136 I CB 1.546 39.569 38.000 0.038 0.000 1.371 136 I HN 0.501 nan 8.210 nan 0.000 0.468 137 Q N 5.607 125.260 119.800 -0.244 0.000 2.331 137 Q HA 0.233 4.573 4.340 -0.000 0.000 0.257 137 Q C -1.040 174.934 176.000 -0.044 0.000 0.957 137 Q CA -0.661 54.980 55.803 -0.271 0.000 0.923 137 Q CB 1.791 30.154 28.738 -0.626 0.000 1.212 137 Q HN 0.500 nan 8.270 nan 0.000 0.443 138 Y N 3.995 124.277 120.300 -0.029 0.000 2.335 138 Y HA 0.288 4.838 4.550 -0.000 0.000 0.331 138 Y C -0.832 175.117 175.900 0.082 0.000 1.094 138 Y CA -0.197 57.931 58.100 0.046 0.000 1.253 138 Y CB 0.634 39.117 38.460 0.040 0.000 1.203 138 Y HN 0.445 nan 8.280 nan 0.000 0.508 139 R N 5.393 125.401 120.500 -0.820 0.000 2.564 139 R HA 0.166 4.506 4.340 -0.000 0.000 0.284 139 R C -0.795 175.060 176.300 -0.741 0.000 1.031 139 R CA -0.919 54.784 56.100 -0.661 0.000 0.904 139 R CB 1.726 31.926 30.300 -0.166 0.000 1.199 139 R HN 0.878 nan 8.270 nan 0.000 0.443 140 E N 2.135 122.016 120.200 -0.533 0.000 2.408 140 E HA -0.008 4.342 4.350 -0.000 0.000 0.259 140 E C 0.718 177.290 176.600 -0.047 0.000 1.110 140 E CA -0.304 55.998 56.400 -0.162 0.000 0.929 140 E CB 1.071 30.773 29.700 0.003 0.000 0.971 140 E HN 0.232 nan 8.360 nan 0.000 0.438 141 V N 2.427 122.362 119.914 0.036 0.000 2.469 141 V HA -0.282 3.838 4.120 -0.000 0.000 0.251 141 V C 2.290 178.459 176.094 0.126 0.000 1.064 141 V CA 2.864 65.227 62.300 0.105 0.000 1.066 141 V CB -0.781 31.081 31.823 0.065 0.000 0.667 141 V HN 0.804 nan 8.190 nan 0.000 0.461 142 S N -1.146 114.602 115.700 0.081 0.000 2.515 142 S HA -0.034 4.436 4.470 -0.000 0.000 0.231 142 S C 1.498 176.137 174.600 0.065 0.000 0.987 142 S CA 0.943 59.195 58.200 0.088 0.000 0.936 142 S CB -0.194 63.041 63.200 0.057 0.000 0.766 142 S HN 0.702 nan 8.310 nan 0.000 0.528 143 E N 1.300 121.515 120.200 0.026 0.000 2.498 143 E HA 0.163 4.513 4.350 -0.000 0.000 0.203 143 E C -0.343 176.229 176.600 -0.046 0.000 1.013 143 E CA 0.089 56.480 56.400 -0.014 0.000 0.927 143 E CB 0.488 30.165 29.700 -0.039 0.000 1.012 143 E HN 0.416 nan 8.360 nan 0.000 0.482 144 T N 3.966 118.500 114.554 -0.033 0.000 2.799 144 T HA 0.182 4.532 4.350 -0.000 0.000 0.296 144 T C -2.409 172.244 174.700 -0.079 0.000 0.947 144 T CA -1.112 60.885 62.100 -0.172 0.000 1.141 144 T CB 0.878 69.582 68.868 -0.273 0.000 0.891 144 T HN -0.084 nan 8.240 nan 0.000 0.533 145 P HA 0.177 nan 4.420 nan 0.000 0.266 145 P C 0.786 177.988 177.300 -0.163 0.000 1.195 145 P CA -0.270 62.732 63.100 -0.163 0.000 0.768 145 P CB 0.646 32.239 31.700 -0.179 0.000 0.838 146 R N 2.046 122.344 120.500 -0.336 0.000 2.193 146 R HA -0.052 4.288 4.340 -0.000 0.000 0.213 146 R C 0.805 176.932 176.300 -0.288 0.000 1.055 146 R CA 1.082 56.798 56.100 -0.640 0.000 0.995 146 R CB -0.113 29.768 30.300 -0.697 0.000 0.893 146 R HN 0.630 nan 8.270 nan 0.000 0.459 147 D N 0.156 120.452 120.400 -0.174 0.000 2.336 147 D HA -0.029 4.611 4.640 -0.000 0.000 0.228 147 D C 0.357 176.614 176.300 -0.071 0.000 1.120 147 D CA -0.191 53.748 54.000 -0.101 0.000 0.839 147 D CB -0.056 40.697 40.800 -0.078 0.000 0.932 147 D HN -0.051 nan 8.370 nan 0.000 0.509 148 L N 1.029 122.202 121.223 -0.084 0.000 2.417 148 L HA 0.215 4.554 4.340 -0.000 0.000 0.268 148 L C 0.225 177.057 176.870 -0.063 0.000 1.158 148 L CA 0.313 55.098 54.840 -0.092 0.000 0.819 148 L CB 1.317 43.253 42.059 -0.205 0.000 1.112 148 L HN -0.178 nan 8.230 nan 0.000 0.458 149 T N 5.878 120.402 114.554 -0.050 0.000 3.005 149 T HA 0.380 4.730 4.350 -0.000 0.000 0.323 149 T C 0.443 175.077 174.700 -0.110 0.000 1.131 149 T CA -0.082 61.983 62.100 -0.059 0.000 0.977 149 T CB -0.689 68.159 68.868 -0.034 0.000 1.055 149 T HN 0.306 nan 8.240 nan 0.000 0.562 150 I N 2.735 123.228 120.570 -0.127 0.000 2.293 150 I HA 0.091 4.261 4.170 -0.000 0.000 0.299 150 I C 1.306 177.286 176.117 -0.229 0.000 1.153 150 I CA -0.088 61.101 61.300 -0.184 0.000 1.302 150 I CB 0.423 38.328 38.000 -0.160 0.000 1.460 150 I HN 0.523 nan 8.210 nan 0.000 0.552 151 S N 4.073 119.547 115.700 -0.377 0.000 2.458 151 S HA 0.072 4.542 4.470 -0.000 0.000 0.223 151 S C 0.688 174.986 174.600 -0.503 0.000 1.019 151 S CA 0.702 58.600 58.200 -0.503 0.000 0.937 151 S CB 0.121 62.754 63.200 -0.945 0.000 0.788 151 S HN 0.550 nan 8.310 nan 0.000 0.511 152 K N 0.219 120.313 120.400 -0.510 0.000 2.553 152 K HA 0.626 4.946 4.320 -0.000 0.000 0.250 152 K C -1.330 175.060 176.600 -0.349 0.000 0.953 152 K CA -0.339 55.720 56.287 -0.381 0.000 0.800 152 K CB 1.868 34.147 32.500 -0.367 0.000 1.243 152 K HN 0.155 nan 8.250 nan 0.000 0.435 156 V N 3.955 124.109 119.914 0.399 0.000 2.419 156 V HA 0.808 4.928 4.120 -0.000 0.000 0.287 156 V C -1.578 174.663 176.094 0.245 0.000 1.017 156 V CA 0.296 62.828 62.300 0.387 0.000 0.844 156 V CB 1.287 33.371 31.823 0.435 0.000 1.011 156 V HN 0.846 nan 8.190 nan 0.000 0.429 157 D N 3.659 124.089 120.400 0.050 0.000 2.779 157 D HA 0.302 4.942 4.640 -0.000 0.000 0.331 157 D C -1.316 174.855 176.300 -0.215 0.000 1.331 157 D CA -0.331 53.657 54.000 -0.019 0.000 0.866 157 D CB 1.415 42.331 40.800 0.193 0.000 1.409 157 D HN 0.401 nan 8.370 nan 0.000 0.486 158 Y N 0.902 121.338 120.300 0.226 0.000 2.717 158 Y HA 0.096 4.646 4.550 -0.000 0.000 0.330 158 Y C -1.154 174.796 175.900 0.083 0.000 1.217 158 Y CA -0.857 57.365 58.100 0.203 0.000 1.506 158 Y CB -0.124 38.460 38.460 0.208 0.000 1.268 158 Y HN 0.223 nan 8.280 nan 0.000 0.561 159 P HA -0.317 nan 4.420 nan 0.000 0.218 159 P C 1.375 178.749 177.300 0.124 0.000 1.152 159 P CA 2.326 65.502 63.100 0.126 0.000 0.857 159 P CB 0.116 31.898 31.700 0.137 0.000 0.787 160 Q N -0.948 118.943 119.800 0.152 0.000 2.119 160 Q HA -0.096 4.244 4.340 -0.000 0.000 0.201 160 Q C 1.934 178.002 176.000 0.113 0.000 0.972 160 Q CA 1.523 57.394 55.803 0.113 0.000 0.847 160 Q CB -1.301 27.494 28.738 0.096 0.000 0.903 160 Q HN 0.103 nan 8.270 nan 0.000 0.433 161 V N 1.599 121.608 119.914 0.157 0.000 2.358 161 V HA -0.224 3.896 4.120 -0.000 0.000 0.246 161 V C 2.508 178.670 176.094 0.113 0.000 1.047 161 V CA 1.167 63.550 62.300 0.138 0.000 1.035 161 V CB -0.431 31.509 31.823 0.194 0.000 0.658 161 V HN 0.354 nan 8.190 nan 0.000 0.452 162 I N -0.058 120.584 120.570 0.121 0.000 2.194 162 I HA -0.213 3.957 4.170 -0.000 0.000 0.246 162 I C 2.618 178.784 176.117 0.082 0.000 1.093 162 I CA 1.594 62.958 61.300 0.107 0.000 1.355 162 I CB -1.268 36.781 38.000 0.082 0.000 1.046 162 I HN 0.383 nan 8.210 nan 0.000 0.413 163 E N 0.234 120.477 120.200 0.072 0.000 2.085 163 E HA -0.266 4.084 4.350 -0.000 0.000 0.194 163 E C 2.113 178.746 176.600 0.054 0.000 0.994 163 E CA 1.160 57.594 56.400 0.057 0.000 0.801 163 E CB -0.234 29.497 29.700 0.052 0.000 0.743 163 E HN 0.430 nan 8.360 nan 0.000 0.453 164 Q N 0.434 120.267 119.800 0.054 0.000 2.167 164 Q HA -0.069 4.271 4.340 -0.000 0.000 0.202 164 Q C 2.127 178.157 176.000 0.049 0.000 0.970 164 Q CA 0.737 56.564 55.803 0.041 0.000 0.855 164 Q CB -0.150 28.604 28.738 0.027 0.000 0.911 164 Q HN 0.098 nan 8.270 nan 0.000 0.438 165 V N 0.204 120.154 119.914 0.060 0.000 2.270 165 V HA -0.225 3.895 4.120 -0.000 0.000 0.245 165 V C 2.225 178.395 176.094 0.125 0.000 1.043 165 V CA 1.993 64.350 62.300 0.095 0.000 1.014 165 V CB -0.559 31.300 31.823 0.060 0.000 0.645 165 V HN 0.356 nan 8.190 nan 0.000 0.447 166 K N 0.271 120.717 120.400 0.077 0.000 2.160 166 K HA -0.231 4.089 4.320 -0.000 0.000 0.206 166 K C 2.039 178.673 176.600 0.057 0.000 1.047 166 K CA 1.736 58.058 56.287 0.059 0.000 0.930 166 K CB -0.326 32.204 32.500 0.051 0.000 0.720 166 K HN 0.471 nan 8.250 nan 0.000 0.450 167 A N 0.681 123.540 122.820 0.065 0.000 1.898 167 A HA -0.030 4.290 4.320 -0.000 0.000 0.214 167 A C 0.960 178.586 177.584 0.070 0.000 1.183 167 A CA 0.815 52.885 52.037 0.054 0.000 0.622 167 A CB -0.206 18.820 19.000 0.045 0.000 0.824 167 A HN 0.271 nan 8.150 nan 0.000 0.444 171 Q N 0.840 120.509 119.800 -0.218 0.000 2.124 171 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 171 Q C 1.390 177.318 176.000 -0.121 0.000 0.977 171 Q CA 2.337 58.062 55.803 -0.129 0.000 0.850 171 Q CB -0.335 28.345 28.738 -0.097 0.000 0.901 171 Q HN 0.568 nan 8.270 nan 0.000 0.429 172 D N -1.238 119.050 120.400 -0.187 0.000 2.218 172 D HA -0.156 4.484 4.640 -0.000 0.000 0.204 172 D C 1.086 177.407 176.300 0.035 0.000 0.976 172 D CA 0.888 54.815 54.000 -0.121 0.000 0.853 172 D CB -0.049 40.653 40.800 -0.163 0.000 0.939 172 D HN 0.246 nan 8.370 nan 0.000 0.481 173 F N 0.804 120.672 119.950 -0.137 0.000 2.187 173 F HA 0.159 4.686 4.527 -0.000 0.000 0.295 173 F C 2.332 178.134 175.800 0.004 0.000 1.091 173 F CA 0.629 58.621 58.000 -0.013 0.000 1.308 173 F CB -0.820 38.187 39.000 0.012 0.000 1.030 173 F HN -0.049 nan 8.300 nan 0.000 0.487 174 K N 0.223 120.714 120.400 0.151 0.000 2.103 174 K HA -0.183 4.137 4.320 -0.000 0.000 0.207 174 K C 1.640 178.252 176.600 0.020 0.000 1.048 174 K CA 1.718 58.052 56.287 0.077 0.000 0.930 174 K CB -0.160 32.353 32.500 0.023 0.000 0.716 174 K HN 0.122 nan 8.250 nan 0.000 0.444 175 D N 0.042 120.424 120.400 -0.030 0.000 2.085 175 D HA -0.083 4.557 4.640 -0.000 0.000 0.199 175 D C 1.941 178.152 176.300 -0.149 0.000 0.981 175 D CA 1.140 55.095 54.000 -0.074 0.000 0.834 175 D CB -0.114 40.637 40.800 -0.082 0.000 0.992 175 D HN 0.098 nan 8.370 nan 0.000 0.457 176 R N -0.856 119.464 120.500 -0.300 0.000 2.120 176 R HA -0.005 4.335 4.340 -0.000 0.000 0.234 176 R C 0.233 176.101 176.300 -0.720 0.000 1.123 176 R CA 0.752 56.462 56.100 -0.651 0.000 0.975 176 R CB 0.057 29.677 30.300 -1.134 0.000 0.866 176 R HN 0.143 nan 8.270 nan 0.000 0.446 177 F N -2.064 117.893 119.950 0.012 0.000 2.679 177 F HA 0.295 4.822 4.527 -0.000 0.000 0.341 177 F C 0.196 175.997 175.800 0.001 0.000 1.095 177 F CA -1.494 56.501 58.000 -0.008 0.000 1.004 177 F CB 1.007 39.987 39.000 -0.033 0.000 1.388 177 F HN -0.370 nan 8.300 nan 0.000 0.505 178 S N 1.036 116.874 115.700 0.230 0.000 2.411 178 S HA 0.590 5.060 4.470 -0.000 0.000 0.294 178 S C -1.186 173.492 174.600 0.129 0.000 1.115 178 S CA -0.414 57.862 58.200 0.127 0.000 1.071 178 S CB -0.175 63.070 63.200 0.074 0.000 0.967 178 S HN 0.409 nan 8.310 nan 0.000 0.488 179 V N 6.487 126.475 119.914 0.124 0.000 2.304 179 V HA 0.502 4.622 4.120 -0.000 0.000 0.278 179 V C -0.423 175.726 176.094 0.092 0.000 1.018 179 V CA -0.633 61.742 62.300 0.125 0.000 0.814 179 V CB 1.016 32.931 31.823 0.153 0.000 1.021 179 V HN 0.725 nan 8.190 nan 0.000 0.440 180 V N 4.197 124.159 119.914 0.081 0.000 2.656 180 V HA 0.435 4.555 4.120 -0.000 0.000 0.307 180 V C -0.207 175.928 176.094 0.069 0.000 1.051 180 V CA -0.644 61.694 62.300 0.063 0.000 0.893 180 V CB 2.167 34.019 31.823 0.047 0.000 0.999 180 V HN 0.896 nan 8.190 nan 0.000 0.426 181 Q N 1.933 121.768 119.800 0.058 0.000 2.377 181 Q HA 0.239 4.579 4.340 -0.000 0.000 0.249 181 Q C 1.035 177.054 176.000 0.032 0.000 1.005 181 Q CA 0.108 55.943 55.803 0.054 0.000 0.912 181 Q CB 1.213 29.974 28.738 0.039 0.000 1.223 181 Q HN 0.974 nan 8.270 nan 0.000 0.459 182 S N 2.649 118.379 115.700 0.050 0.000 2.470 182 S HA 0.268 4.738 4.470 -0.000 0.000 0.225 182 S C 0.472 175.053 174.600 -0.031 0.000 1.006 182 S CA 0.464 58.692 58.200 0.046 0.000 0.934 182 S CB 0.341 63.605 63.200 0.107 0.000 0.778 182 S HN 0.612 nan 8.310 nan 0.000 0.517 183 A N 0.754 123.486 122.820 -0.147 0.000 2.529 183 A HA 0.751 5.071 4.320 -0.000 0.000 0.296 183 A C -2.680 174.647 177.584 -0.430 0.000 1.205 183 A CA -1.234 50.534 52.037 -0.449 0.000 0.671 183 A CB -0.040 18.271 19.000 -1.148 0.000 1.301 183 A HN 0.084 nan 8.150 nan 0.000 0.450 184 P HA 0.047 nan 4.420 nan 0.000 0.236 184 P C 0.268 177.452 177.300 -0.193 0.000 1.177 184 P CA 1.309 64.295 63.100 -0.189 0.000 0.773 184 P CB -0.141 31.552 31.700 -0.012 0.000 0.878 185 Y N -5.306 114.822 120.300 -0.287 0.000 2.481 185 Y HA 0.470 5.020 4.550 -0.000 0.000 0.247 185 Y C 0.225 175.974 175.900 -0.251 0.000 1.151 185 Y CA -0.961 56.830 58.100 -0.514 0.000 1.238 185 Y CB -0.192 37.510 38.460 -1.263 0.000 1.179 185 Y HN -0.308 nan 8.280 nan 0.000 0.524 186 F N 2.452 122.195 119.950 -0.346 0.000 2.495 186 F HA 0.612 5.139 4.527 -0.000 0.000 0.327 186 F C -0.486 175.295 175.800 -0.033 0.000 1.103 186 F CA -2.833 55.089 58.000 -0.129 0.000 0.949 186 F CB 1.723 40.619 39.000 -0.172 0.000 1.142 186 F HN -0.159 nan 8.300 nan 0.000 0.457 187 I N 3.394 124.148 120.570 0.307 0.000 2.448 187 I HA 0.245 4.415 4.170 -0.000 0.000 0.281 187 I C -0.508 175.734 176.117 0.209 0.000 1.027 187 I CA -0.531 60.923 61.300 0.257 0.000 1.111 187 I CB 1.521 39.712 38.000 0.319 0.000 1.236 187 I HN 0.505 nan 8.210 nan 0.000 0.452 188 E N 5.035 125.280 120.200 0.076 0.000 2.283 188 E HA 0.527 4.877 4.350 -0.000 0.000 0.278 188 E C -0.690 175.915 176.600 0.009 0.000 1.027 188 E CA -0.472 55.907 56.400 -0.034 0.000 0.843 188 E CB 2.506 32.164 29.700 -0.070 0.000 1.062 188 E HN 0.266 nan 8.360 nan 0.000 0.401 192 R N 1.857 122.424 120.500 0.112 0.000 2.200 192 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 192 R C 0.970 177.253 176.300 -0.029 0.000 1.127 192 R CA 1.774 57.901 56.100 0.045 0.000 0.989 192 R CB 0.119 30.426 30.300 0.012 0.000 0.869 192 R HN 0.549 nan 8.270 nan 0.000 0.459 193 R N -0.970 119.477 120.500 -0.089 0.000 2.696 193 R HA 0.390 4.730 4.340 -0.000 0.000 0.355 193 R C -0.738 175.307 176.300 -0.425 0.000 1.138 193 R CA -0.159 55.801 56.100 -0.233 0.000 1.059 193 R CB 0.902 31.045 30.300 -0.262 0.000 1.380 193 R HN -0.025 nan 8.270 nan 0.000 0.578 194 A N 1.182 123.886 122.820 -0.193 0.000 2.306 194 A HA 0.707 5.027 4.320 -0.000 0.000 0.314 194 A C -0.412 177.138 177.584 -0.056 0.000 1.164 194 A CA -0.477 51.499 52.037 -0.100 0.000 0.822 194 A CB 0.889 19.914 19.000 0.042 0.000 1.130 194 A HN 0.525 nan 8.150 nan 0.000 0.496 195 S N 1.261 116.941 115.700 -0.033 0.000 2.604 195 S HA 0.279 4.749 4.470 -0.000 0.000 0.296 195 S C -0.041 174.548 174.600 -0.019 0.000 1.097 195 S CA -0.762 57.425 58.200 -0.022 0.000 0.883 195 S CB 0.806 63.982 63.200 -0.041 0.000 1.081 195 S HN 0.629 nan 8.310 nan 0.000 0.448 196 K N 1.992 122.386 120.400 -0.009 0.000 2.034 196 K HA -0.078 4.242 4.320 -0.000 0.000 0.214 196 K C 2.151 178.715 176.600 -0.059 0.000 1.051 196 K CA 2.162 58.438 56.287 -0.017 0.000 0.931 196 K CB -0.705 31.790 32.500 -0.008 0.000 0.715 196 K HN 0.797 nan 8.250 nan 0.000 0.446 197 G N -0.076 108.683 108.800 -0.068 0.000 2.448 197 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.218 197 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.218 197 G C 1.539 176.313 174.900 -0.211 0.000 1.135 197 G CA 0.771 45.794 45.100 -0.129 0.000 0.784 197 G HN 0.423 nan 8.290 nan 0.000 0.543 198 G N 0.485 109.208 108.800 -0.130 0.000 2.404 198 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.215 198 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.215 198 G C 1.817 176.645 174.900 -0.120 0.000 1.174 198 G CA 1.726 46.751 45.100 -0.125 0.000 0.780 198 G HN 0.373 nan 8.290 nan 0.000 0.537 199 T N 1.179 115.690 114.554 -0.071 0.000 2.851 199 T HA -0.047 4.303 4.350 -0.000 0.000 0.262 199 T C 2.234 176.866 174.700 -0.114 0.000 1.043 199 T CA 0.905 62.991 62.100 -0.023 0.000 1.140 199 T CB -0.280 68.613 68.868 0.043 0.000 0.872 199 T HN 0.093 nan 8.240 nan 0.000 0.446 200 L N 1.845 122.966 121.223 -0.170 0.000 2.021 200 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 200 L C 2.573 179.224 176.870 -0.365 0.000 1.074 200 L CA 2.104 56.807 54.840 -0.227 0.000 0.760 200 L CB -1.322 40.595 42.059 -0.237 0.000 0.889 200 L HN 0.262 nan 8.230 nan 0.000 0.433 201 S N -0.794 114.514 115.700 -0.653 0.000 2.369 201 S HA -0.305 4.165 4.470 -0.000 0.000 0.225 201 S C 1.890 176.379 174.600 -0.186 0.000 1.043 201 S CA 1.973 59.773 58.200 -0.667 0.000 1.074 201 S CB -0.439 62.439 63.200 -0.537 0.000 0.962 201 S HN 0.681 nan 8.310 nan 0.000 0.433 202 E N 0.321 120.446 120.200 -0.125 0.000 2.058 202 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 202 E C 2.143 178.703 176.600 -0.066 0.000 0.997 202 E CA 1.349 57.719 56.400 -0.050 0.000 0.801 202 E CB -0.380 29.316 29.700 -0.006 0.000 0.746 202 E HN 0.419 nan 8.360 nan 0.000 0.450 203 L N 0.867 122.033 121.223 -0.096 0.000 2.043 203 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 203 L C 2.209 178.999 176.870 -0.134 0.000 1.075 203 L CA 1.470 56.230 54.840 -0.133 0.000 0.752 203 L CB -0.373 41.599 42.059 -0.145 0.000 0.891 203 L HN -0.016 nan 8.230 nan 0.000 0.432 204 V N -0.228 119.639 119.914 -0.078 0.000 2.307 204 V HA -0.284 3.835 4.120 -0.000 0.000 0.245 204 V C 2.229 178.319 176.094 -0.006 0.000 1.045 204 V CA 1.924 64.215 62.300 -0.015 0.000 1.024 204 V CB -0.732 31.158 31.823 0.112 0.000 0.651 204 V HN 0.456 nan 8.190 nan 0.000 0.449 205 D N -0.310 120.094 120.400 0.008 0.000 2.092 205 D HA -0.221 4.419 4.640 -0.000 0.000 0.193 205 D C 2.244 178.532 176.300 -0.021 0.000 0.994 205 D CA 1.318 55.322 54.000 0.007 0.000 0.828 205 D CB -0.387 40.421 40.800 0.014 0.000 0.963 205 D HN 0.446 nan 8.370 nan 0.000 0.450 206 Q N -0.747 119.026 119.800 -0.044 0.000 2.248 206 Q HA -0.126 4.213 4.340 -0.000 0.000 0.208 206 Q C 1.188 177.142 176.000 -0.076 0.000 0.984 206 Q CA 0.603 56.370 55.803 -0.058 0.000 0.875 206 Q CB 0.047 28.737 28.738 -0.079 0.000 0.910 206 Q HN 0.198 nan 8.270 nan 0.000 0.433 207 L N -1.446 119.717 121.223 -0.101 0.000 2.592 207 L HA 0.168 4.508 4.340 -0.000 0.000 0.227 207 L C 1.134 177.983 176.870 -0.034 0.000 1.127 207 L CA 1.147 55.930 54.840 -0.095 0.000 0.884 207 L CB 0.004 41.966 42.059 -0.162 0.000 1.065 207 L HN 0.277 nan 8.230 nan 0.000 0.457 208 G N -0.359 108.428 108.800 -0.021 0.000 2.160 208 G HA2 -0.231 3.728 3.960 -0.000 0.000 0.244 208 G HA3 -0.231 3.728 3.960 -0.000 0.000 0.244 208 G C 0.268 175.170 174.900 0.003 0.000 1.022 208 G CA 0.543 45.641 45.100 -0.003 0.000 0.741 208 G HN 0.277 nan 8.290 nan 0.000 0.508 209 L N -1.241 119.985 121.223 0.005 0.000 2.391 209 L HA 0.883 5.223 4.340 -0.000 0.000 0.266 209 L C 0.635 177.522 176.870 0.028 0.000 1.035 209 L CA -0.952 53.897 54.840 0.015 0.000 0.877 209 L CB 1.745 43.813 42.059 0.016 0.000 1.504 209 L HN 0.136 nan 8.230 nan 0.000 0.503 210 T N -1.118 113.450 114.554 0.024 0.000 2.906 210 T HA 0.380 4.730 4.350 -0.000 0.000 0.295 210 T C 0.712 175.395 174.700 -0.028 0.000 1.075 210 T CA 0.036 62.138 62.100 0.004 0.000 1.005 210 T CB 1.952 70.808 68.868 -0.020 0.000 1.136 210 T HN 0.654 nan 8.240 nan 0.000 0.498 211 A N 1.082 123.811 122.820 -0.152 0.000 1.927 211 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 211 A C 1.687 179.160 177.584 -0.186 0.000 1.185 211 A CA 1.973 53.782 52.037 -0.380 0.000 0.639 211 A CB -0.627 17.956 19.000 -0.696 0.000 0.820 211 A HN 0.838 nan 8.150 nan 0.000 0.451 212 D N 0.015 120.340 120.400 -0.124 0.000 2.378 212 D HA -0.076 4.564 4.640 -0.000 0.000 0.222 212 D C 0.685 176.965 176.300 -0.034 0.000 0.980 212 D CA 0.889 54.846 54.000 -0.072 0.000 0.907 212 D CB -0.228 40.540 40.800 -0.054 0.000 0.899 212 D HN 0.473 nan 8.370 nan 0.000 0.527 213 D N 0.054 120.441 120.400 -0.020 0.000 2.346 213 D HA -0.006 4.634 4.640 -0.000 0.000 0.206 213 D C 1.031 177.342 176.300 0.018 0.000 1.001 213 D CA 0.137 54.141 54.000 0.006 0.000 0.871 213 D CB 1.138 41.947 40.800 0.015 0.000 0.943 213 D HN 0.112 nan 8.370 nan 0.000 0.518 217 L N 1.554 122.767 121.223 -0.017 0.000 2.427 217 L HA 0.741 5.081 4.340 -0.000 0.000 0.264 217 L C 0.438 177.299 176.870 -0.016 0.000 0.989 217 L CA -0.538 54.288 54.840 -0.024 0.000 0.865 217 L CB 1.361 43.408 42.059 -0.021 0.000 1.209 217 L HN 1.135 nan 8.230 nan 0.000 0.430 218 G N 0.477 109.268 108.800 -0.015 0.000 2.605 218 G HA2 0.545 4.505 3.960 -0.000 0.000 0.296 218 G HA3 0.545 4.505 3.960 -0.000 0.000 0.296 218 G C -0.388 174.507 174.900 -0.008 0.000 1.304 218 G CA -0.183 44.912 45.100 -0.008 0.000 0.941 218 G HN 0.573 nan 8.290 nan 0.000 0.475 219 D N -2.156 118.241 120.400 -0.003 0.000 2.267 219 D HA -0.014 4.626 4.640 -0.000 0.000 0.297 219 D C 0.622 176.924 176.300 0.003 0.000 1.087 219 D CA 0.159 54.158 54.000 -0.001 0.000 0.864 219 D CB 0.200 40.999 40.800 -0.002 0.000 1.557 219 D HN 0.574 nan 8.370 nan 0.000 0.523 220 Q N 0.289 120.092 119.800 0.005 0.000 2.286 220 Q HA 0.573 4.912 4.340 -0.000 0.000 0.250 220 Q C 1.246 177.251 176.000 0.009 0.000 1.021 220 Q CA -0.389 55.419 55.803 0.009 0.000 0.930 220 Q CB 1.092 29.837 28.738 0.012 0.000 1.266 220 Q HN -0.077 nan 8.270 nan 0.000 0.491 221 G N 1.342 110.148 108.800 0.011 0.000 2.450 221 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.220 221 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.220 221 G C 1.062 175.969 174.900 0.011 0.000 1.130 221 G CA 1.148 46.255 45.100 0.011 0.000 0.760 221 G HN 0.831 nan 8.290 nan 0.000 0.557 222 N N 0.239 118.946 118.700 0.012 0.000 2.398 222 N HA 0.031 4.770 4.740 -0.000 0.000 0.188 222 N C 0.615 176.131 175.510 0.009 0.000 1.122 222 N CA 0.528 53.585 53.050 0.012 0.000 0.866 222 N CB 0.061 38.557 38.487 0.015 0.000 0.970 222 N HN 0.122 nan 8.380 nan 0.000 0.462 223 D N 0.178 120.583 120.400 0.009 0.000 2.349 223 D HA 0.031 4.671 4.640 -0.000 0.000 0.214 223 D C 1.616 177.922 176.300 0.010 0.000 1.063 223 D CA -0.263 53.741 54.000 0.007 0.000 0.847 223 D CB 0.472 41.275 40.800 0.005 0.000 0.933 223 D HN 0.133 nan 8.370 nan 0.000 0.513 224 L N 1.437 122.666 121.223 0.011 0.000 1.970 224 L HA -0.102 4.238 4.340 -0.000 0.000 0.212 224 L C 1.546 178.428 176.870 0.021 0.000 1.071 224 L CA 1.532 56.380 54.840 0.013 0.000 0.751 224 L CB -1.061 41.005 42.059 0.011 0.000 0.889 224 L HN 0.138 nan 8.230 nan 0.000 0.432 228 K N 0.814 121.242 120.400 0.047 0.000 2.032 228 K HA -0.192 4.128 4.320 -0.000 0.000 0.209 228 K C 2.121 178.757 176.600 0.060 0.000 1.048 228 K CA 2.372 58.685 56.287 0.043 0.000 0.927 228 K CB -0.206 32.322 32.500 0.047 0.000 0.712 228 K HN 0.312 nan 8.250 nan 0.000 0.441 229 Y N 1.597 121.888 120.300 -0.016 0.000 2.097 229 Y HA -0.126 4.423 4.550 -0.000 0.000 0.282 229 Y C 0.706 176.596 175.900 -0.017 0.000 1.152 229 Y CA 0.884 58.975 58.100 -0.014 0.000 1.136 229 Y CB -0.439 38.014 38.460 -0.012 0.000 0.975 229 Y HN 0.005 nan 8.280 nan 0.000 0.498 230 A N 0.506 123.365 122.820 0.065 0.000 2.565 230 A HA 0.217 4.537 4.320 -0.000 0.000 0.237 230 A C 1.781 179.292 177.584 -0.123 0.000 1.053 230 A CA 0.413 52.428 52.037 -0.038 0.000 0.755 230 A CB -0.396 18.630 19.000 0.043 0.000 0.980 230 A HN 0.728 nan 8.150 nan 0.000 0.506 231 G N 0.707 109.418 108.800 -0.149 0.000 2.471 231 G HA2 0.092 4.052 3.960 -0.000 0.000 0.219 231 G HA3 0.092 4.052 3.960 -0.000 0.000 0.219 231 G C 0.560 175.416 174.900 -0.073 0.000 1.125 231 G CA 0.953 45.986 45.100 -0.111 0.000 0.775 231 G HN 0.751 nan 8.290 nan 0.000 0.548 232 L N 1.947 123.129 121.223 -0.068 0.000 2.784 232 L HA 0.574 4.914 4.340 -0.000 0.000 0.241 232 L C 0.794 177.603 176.870 -0.102 0.000 1.352 232 L CA -1.255 53.532 54.840 -0.089 0.000 0.911 232 L CB 0.303 42.309 42.059 -0.088 0.000 1.227 232 L HN -0.029 nan 8.230 nan 0.000 0.501 233 G N 1.529 110.282 108.800 -0.078 0.000 2.299 233 G HA2 0.401 4.361 3.960 -0.000 0.000 0.256 233 G HA3 0.401 4.361 3.960 -0.000 0.000 0.256 233 G C -0.591 174.244 174.900 -0.109 0.000 1.259 233 G CA -0.042 45.019 45.100 -0.065 0.000 0.943 233 G HN 0.259 nan 8.290 nan 0.000 0.479 234 V N 2.140 121.984 119.914 -0.117 0.000 2.555 234 V HA 0.765 4.885 4.120 -0.000 0.000 0.302 234 V C 0.535 176.580 176.094 -0.083 0.000 1.038 234 V CA -0.461 61.748 62.300 -0.152 0.000 0.887 234 V CB 1.325 33.011 31.823 -0.229 0.000 0.991 234 V HN 1.103 nan 8.190 nan 0.000 0.434 238 N N 0.746 119.448 118.700 0.004 0.000 2.325 238 N HA 0.407 5.147 4.740 -0.000 0.000 0.182 238 N C 1.261 176.773 175.510 0.005 0.000 1.088 238 N CA 0.202 53.255 53.050 0.005 0.000 0.879 238 N CB 0.793 39.283 38.487 0.004 0.000 0.983 238 N HN 0.360 nan 8.380 nan 0.000 0.471 239 A N 1.992 124.814 122.820 0.003 0.000 2.547 239 A HA 0.168 4.488 4.320 -0.000 0.000 0.233 239 A C 0.609 178.195 177.584 0.004 0.000 1.067 239 A CA -0.345 51.694 52.037 0.002 0.000 0.763 239 A CB -0.158 18.842 19.000 -0.001 0.000 1.007 239 A HN 0.435 nan 8.150 nan 0.000 0.506 240 I N -0.563 120.010 120.570 0.005 0.000 2.938 240 I HA 0.102 4.272 4.170 -0.000 0.000 0.285 240 I C 0.592 176.712 176.117 0.005 0.000 1.182 240 I CA -0.010 61.293 61.300 0.006 0.000 1.388 240 I CB 0.446 38.450 38.000 0.007 0.000 1.390 240 I HN 0.666 nan 8.210 nan 0.000 0.600 241 D N 2.864 123.267 120.400 0.005 0.000 2.149 241 D HA -0.206 4.434 4.640 -0.000 0.000 0.198 241 D C 1.639 177.942 176.300 0.004 0.000 0.990 241 D CA 1.820 55.823 54.000 0.005 0.000 0.839 241 D CB -0.158 40.645 40.800 0.005 0.000 0.948 241 D HN 0.813 nan 8.370 nan 0.000 0.460 242 E N 0.278 120.481 120.200 0.005 0.000 2.085 242 E HA -0.148 4.202 4.350 -0.000 0.000 0.194 242 E C 2.092 178.694 176.600 0.003 0.000 0.994 242 E CA 0.716 57.118 56.400 0.004 0.000 0.801 242 E CB 0.204 29.907 29.700 0.006 0.000 0.743 242 E HN 0.014 nan 8.360 nan 0.000 0.453 243 V N 1.034 120.950 119.914 0.003 0.000 2.255 243 V HA -0.238 3.882 4.120 -0.000 0.000 0.243 243 V C 2.139 178.231 176.094 -0.003 0.000 1.038 243 V CA 1.835 64.135 62.300 0.000 0.000 1.008 243 V CB -0.382 31.441 31.823 0.000 0.000 0.645 243 V HN 0.222 nan 8.190 nan 0.000 0.449 244 K N -0.071 120.327 120.400 -0.002 0.000 2.286 244 K HA -0.266 4.054 4.320 -0.000 0.000 0.203 244 K C 1.959 178.557 176.600 -0.002 0.000 1.045 244 K CA 1.616 57.901 56.287 -0.003 0.000 0.935 244 K CB -0.188 32.313 32.500 0.001 0.000 0.737 244 K HN 0.574 nan 8.250 nan 0.000 0.460 245 E N -0.142 120.058 120.200 -0.001 0.000 2.511 245 E HA -0.060 4.290 4.350 -0.000 0.000 0.196 245 E C 1.074 177.673 176.600 -0.002 0.000 1.066 245 E CA 0.380 56.780 56.400 0.000 0.000 0.871 245 E CB 0.259 29.960 29.700 0.002 0.000 0.863 245 E HN 0.312 nan 8.360 nan 0.000 0.520 246 A N 0.316 123.133 122.820 -0.004 0.000 2.048 246 A HA 0.520 4.840 4.320 -0.000 0.000 0.197 246 A C 1.075 178.651 177.584 -0.013 0.000 1.486 246 A CA 0.334 52.367 52.037 -0.006 0.000 1.029 246 A CB 0.076 19.075 19.000 -0.002 0.000 1.101 246 A HN 0.258 nan 8.150 nan 0.000 0.470 247 A N 0.007 122.816 122.820 -0.019 0.000 2.536 247 A HA 0.270 4.590 4.320 -0.000 0.000 0.234 247 A C 0.690 178.252 177.584 -0.037 0.000 1.076 247 A CA 0.463 52.479 52.037 -0.035 0.000 0.769 247 A CB 0.103 19.077 19.000 -0.043 0.000 1.020 247 A HN 0.329 nan 8.150 nan 0.000 0.508 248 Q N -0.509 119.257 119.800 -0.057 0.000 2.425 248 Q HA 0.458 4.797 4.340 -0.000 0.000 0.204 248 Q C 0.390 176.361 176.000 -0.049 0.000 0.933 248 Q CA 1.188 56.962 55.803 -0.048 0.000 0.939 248 Q CB 0.221 28.924 28.738 -0.058 0.000 1.044 248 Q HN 0.968 nan 8.270 nan 0.000 0.513 249 A N -1.646 121.125 122.820 -0.082 0.000 2.536 249 A HA 0.774 5.094 4.320 -0.000 0.000 0.293 249 A C -1.530 176.022 177.584 -0.053 0.000 1.119 249 A CA -0.594 51.406 52.037 -0.062 0.000 0.654 249 A CB 1.043 19.918 19.000 -0.208 0.000 1.291 249 A HN -0.104 nan 8.150 nan 0.000 0.439 250 V N -0.188 119.728 119.914 0.002 0.000 3.048 250 V HA 0.736 4.856 4.120 -0.000 0.000 0.303 250 V C -0.175 175.950 176.094 0.052 0.000 1.214 250 V CA -0.194 62.111 62.300 0.009 0.000 0.984 250 V CB 2.151 33.984 31.823 0.016 0.000 1.054 250 V HN 1.245 nan 8.190 nan 0.000 0.430 251 T N 1.864 116.441 114.554 0.038 0.000 2.676 251 T HA 0.683 5.033 4.350 -0.000 0.000 0.269 251 T C 0.345 175.066 174.700 0.036 0.000 0.952 251 T CA -0.729 61.407 62.100 0.060 0.000 1.040 251 T CB 1.000 69.908 68.868 0.067 0.000 1.352 251 T HN 0.384 nan 8.240 nan 0.000 0.554 252 L N 0.603 121.846 121.223 0.033 0.000 2.491 252 L HA 0.262 4.602 4.340 -0.000 0.000 0.164 252 L C 0.778 177.656 176.870 0.014 0.000 0.979 252 L CA -0.185 54.668 54.840 0.022 0.000 1.124 252 L CB -0.432 41.639 42.059 0.019 0.000 1.685 252 L HN 0.610 nan 8.230 nan 0.000 0.467 253 T N -0.466 114.094 114.554 0.010 0.000 2.943 253 T HA 0.105 4.455 4.350 -0.000 0.000 0.284 253 T C 1.026 175.727 174.700 0.002 0.000 1.015 253 T CA -0.580 61.524 62.100 0.005 0.000 1.042 253 T CB 1.154 70.025 68.868 0.006 0.000 1.055 253 T HN 0.595 nan 8.240 nan 0.000 0.500 254 N N 1.716 120.414 118.700 -0.003 0.000 2.272 254 N HA -0.173 4.567 4.740 -0.000 0.000 0.185 254 N C 1.856 177.362 175.510 -0.007 0.000 1.014 254 N CA 1.516 54.560 53.050 -0.010 0.000 0.870 254 N CB -0.732 37.746 38.487 -0.015 0.000 0.975 254 N HN 0.646 nan 8.380 nan 0.000 0.433 255 A N 1.397 124.216 122.820 -0.002 0.000 1.908 255 A HA -0.190 4.129 4.320 -0.000 0.000 0.218 255 A C 1.679 179.263 177.584 0.001 0.000 1.181 255 A CA 1.651 53.688 52.037 0.000 0.000 0.627 255 A CB -0.546 18.456 19.000 0.003 0.000 0.818 255 A HN 0.725 nan 8.150 nan 0.000 0.445 256 E N -0.591 119.611 120.200 0.003 0.000 2.499 256 E HA 0.185 4.535 4.350 -0.000 0.000 0.207 256 E C -0.719 175.884 176.600 0.004 0.000 1.034 256 E CA -0.409 55.993 56.400 0.004 0.000 1.098 256 E CB -0.298 29.406 29.700 0.006 0.000 1.148 256 E HN 0.370 nan 8.360 nan 0.000 0.447 257 N N 0.819 119.519 118.700 0.000 0.000 2.714 257 N HA -0.165 4.575 4.740 -0.000 0.000 0.253 257 N C 0.843 176.357 175.510 0.007 0.000 1.024 257 N CA 0.908 53.957 53.050 -0.001 0.000 0.726 257 N CB -1.698 36.788 38.487 -0.001 0.000 0.908 257 N HN 0.602 nan 8.380 nan 0.000 0.542 258 G N -1.091 107.714 108.800 0.009 0.000 2.535 258 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.218 258 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.218 258 G C 1.428 176.341 174.900 0.022 0.000 1.122 258 G CA 0.978 46.089 45.100 0.019 0.000 0.769 258 G HN 0.378 nan 8.290 nan 0.000 0.549 259 V N 1.115 121.034 119.914 0.009 0.000 2.331 259 V HA 0.005 4.124 4.120 -0.000 0.000 0.242 259 V C 3.228 179.333 176.094 0.018 0.000 1.034 259 V CA 1.604 63.909 62.300 0.008 0.000 1.027 259 V CB -0.951 30.865 31.823 -0.012 0.000 0.667 259 V HN 0.397 nan 8.190 nan 0.000 0.457 260 A N 0.553 123.379 122.820 0.011 0.000 1.892 260 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 260 A C 2.426 180.027 177.584 0.028 0.000 1.188 260 A CA 2.728 54.774 52.037 0.015 0.000 0.631 260 A CB -0.996 18.008 19.000 0.008 0.000 0.822 260 A HN 0.599 nan 8.150 nan 0.000 0.447 261 A N -0.241 122.599 122.820 0.033 0.000 1.835 261 A HA 0.123 4.443 4.320 -0.000 0.000 0.215 261 A C 2.581 180.217 177.584 0.086 0.000 1.199 261 A CA 2.586 54.651 52.037 0.046 0.000 0.615 261 A CB -1.378 17.649 19.000 0.045 0.000 0.838 261 A HN 1.325 nan 8.150 nan 0.000 0.444 262 A N -0.509 122.380 122.820 0.116 0.000 1.997 262 A HA -0.161 4.159 4.320 -0.000 0.000 0.221 262 A C 2.122 179.835 177.584 0.216 0.000 1.172 262 A CA 1.760 53.925 52.037 0.212 0.000 0.645 262 A CB -0.653 18.408 19.000 0.102 0.000 0.813 262 A HN 0.550 nan 8.150 nan 0.000 0.454 263 I N -1.280 119.357 120.570 0.112 0.000 2.233 263 I HA -0.210 3.959 4.170 -0.000 0.000 0.243 263 I C 2.742 178.907 176.117 0.079 0.000 1.093 263 I CA 1.178 62.531 61.300 0.089 0.000 1.380 263 I CB -0.333 37.697 38.000 0.050 0.000 1.067 263 I HN 0.330 nan 8.210 nan 0.000 0.413 264 R N 0.673 121.204 120.500 0.052 0.000 2.092 264 R HA -0.175 4.165 4.340 -0.000 0.000 0.231 264 R C 2.266 178.566 176.300 -0.001 0.000 1.119 264 R CA 1.089 57.202 56.100 0.022 0.000 0.970 264 R CB -0.311 29.995 30.300 0.009 0.000 0.864 264 R HN 0.311 nan 8.270 nan 0.000 0.440 265 K N 0.200 120.597 120.400 -0.006 0.000 2.031 265 K HA -0.133 4.187 4.320 -0.000 0.000 0.205 265 K C 1.304 177.753 176.600 -0.252 0.000 1.049 265 K CA 1.422 57.619 56.287 -0.151 0.000 0.939 265 K CB 0.076 32.454 32.500 -0.202 0.000 0.717 265 K HN 0.154 nan 8.250 nan 0.000 0.438 266 Y N -0.442 119.859 120.300 0.002 0.000 2.503 266 Y HA 0.310 4.860 4.550 -0.000 0.000 0.277 266 Y C 0.862 176.764 175.900 0.003 0.000 1.102 266 Y CA 0.003 58.104 58.100 0.002 0.000 1.261 266 Y CB 0.663 39.125 38.460 0.003 0.000 1.096 266 Y HN 0.071 nan 8.280 nan 0.000 0.546 267 A N 0.000 122.901 122.820 0.135 0.000 2.254 267 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 267 A CA 0.000 52.086 52.037 0.082 0.000 0.836 267 A CB 0.000 19.046 19.000 0.076 0.000 0.831 267 A HN 0.000 nan 8.150 nan 0.000 0.486