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 1usy_1_G DATA FIRST_RESID 1 DATA SEQUENCE MLKLAIPKGR LEEKVMTYLK KTGVIFERES SILREGKDIV CFMVRPFDVP DATA SEQUENCE TYLVHGVADI GFCGTDVLLE KETSLIQPFF IPTNISRMVL AGPKGRGIPE DATA SEQUENCE GEKRIATKFP NVTQRYcESK GWHcRIIPLK GSVELAPIAG LSDLIVDITE DATA SEQUENCE TGRTLKENNL EILDEIFVIR THVVVNPVSY RTKREEVVSF LEKLQEVIEH DATA SEQUENCE DSNE 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 0.000 176.262 176.300 -0.064 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.033 0.000 0.988 1 M CB 0.000 32.585 32.600 -0.026 0.000 1.302 2 L N 2.411 123.575 121.223 -0.098 0.000 2.260 2 L HA 0.510 4.850 4.340 -0.000 0.000 0.289 2 L C -0.760 175.990 176.870 -0.200 0.000 1.057 2 L CA -0.437 54.303 54.840 -0.168 0.000 0.811 2 L CB 1.143 43.057 42.059 -0.241 0.000 1.184 2 L HN 0.680 nan 8.230 nan 0.000 0.429 3 K N 6.012 126.291 120.400 -0.201 0.000 2.293 3 K HA 0.560 4.880 4.320 -0.000 0.000 0.267 3 K C -0.992 175.455 176.600 -0.255 0.000 1.010 3 K CA -0.470 55.651 56.287 -0.277 0.000 0.875 3 K CB 1.678 34.087 32.500 -0.151 0.000 1.106 3 K HN 0.463 nan 8.250 nan 0.000 0.450 4 L N 2.165 123.212 121.223 -0.294 0.000 2.307 4 L HA 0.507 4.847 4.340 -0.000 0.000 0.284 4 L C 0.091 176.903 176.870 -0.096 0.000 1.023 4 L CA -1.075 53.660 54.840 -0.175 0.000 0.810 4 L CB 1.686 43.699 42.059 -0.077 0.000 1.231 4 L HN 0.633 nan 8.230 nan 0.000 0.423 5 A N 5.367 128.171 122.820 -0.027 0.000 2.343 5 A HA 0.618 4.938 4.320 -0.000 0.000 0.305 5 A C -0.279 177.352 177.584 0.078 0.000 1.308 5 A CA -0.241 51.792 52.037 -0.007 0.000 0.949 5 A CB -0.328 18.651 19.000 -0.035 0.000 1.148 5 A HN 0.665 nan 8.150 nan 0.000 0.545 6 I N 4.906 125.533 120.570 0.096 0.000 2.359 6 I HA 0.318 4.488 4.170 -0.000 0.000 0.294 6 I C -2.056 174.124 176.117 0.106 0.000 0.987 6 I CA -2.298 59.112 61.300 0.184 0.000 1.225 6 I CB 2.218 40.309 38.000 0.151 0.000 1.366 6 I HN 0.414 nan 8.210 nan 0.000 0.466 7 P HA 0.163 nan 4.420 nan 0.000 0.280 7 P C -0.831 176.511 177.300 0.069 0.000 1.300 7 P CA -0.447 62.718 63.100 0.108 0.000 0.785 7 P CB 0.420 32.210 31.700 0.151 0.000 0.874 8 K N 2.255 122.683 120.400 0.046 0.000 2.380 8 K HA 0.404 4.724 4.320 -0.000 0.000 0.267 8 K C 1.234 177.856 176.600 0.037 0.000 0.990 8 K CA 1.127 57.430 56.287 0.027 0.000 0.946 8 K CB 0.003 32.512 32.500 0.015 0.000 0.937 8 K HN 0.777 nan 8.250 nan 0.000 0.491 9 G N 1.152 109.966 108.800 0.023 0.000 2.501 9 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.213 9 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.213 9 G C 0.399 175.312 174.900 0.022 0.000 1.158 9 G CA -0.028 45.088 45.100 0.027 0.000 1.079 9 G HN 0.521 nan 8.290 nan 0.000 0.586 10 R N -0.345 120.175 120.500 0.034 0.000 2.105 10 R HA 0.121 4.461 4.340 -0.000 0.000 0.239 10 R C 2.587 178.895 176.300 0.014 0.000 1.135 10 R CA 1.903 58.019 56.100 0.027 0.000 0.967 10 R CB -0.653 29.673 30.300 0.043 0.000 0.861 10 R HN 0.366 nan 8.270 nan 0.000 0.442 11 L N 0.328 121.565 121.223 0.025 0.000 2.446 11 L HA 0.127 4.467 4.340 -0.000 0.000 0.219 11 L C 1.905 178.755 176.870 -0.035 0.000 1.116 11 L CA 1.040 55.884 54.840 0.005 0.000 0.844 11 L CB -0.813 41.275 42.059 0.048 0.000 0.970 11 L HN 0.294 nan 8.230 nan 0.000 0.457 12 E N 0.311 120.500 120.200 -0.018 0.000 2.048 12 E HA -0.321 4.029 4.350 -0.000 0.000 0.202 12 E C 1.952 178.517 176.600 -0.059 0.000 1.021 12 E CA 2.043 58.426 56.400 -0.029 0.000 0.825 12 E CB 0.119 29.811 29.700 -0.014 0.000 0.756 12 E HN 0.520 nan 8.360 nan 0.000 0.454 13 E N 0.490 120.654 120.200 -0.061 0.000 2.038 13 E HA -0.271 4.079 4.350 -0.000 0.000 0.195 13 E C 2.135 178.649 176.600 -0.143 0.000 1.000 13 E CA 1.678 58.032 56.400 -0.076 0.000 0.803 13 E CB -0.043 29.620 29.700 -0.063 0.000 0.750 13 E HN 0.064 nan 8.360 nan 0.000 0.448 14 K N -0.280 120.004 120.400 -0.192 0.000 2.044 14 K HA -0.175 4.145 4.320 -0.000 0.000 0.210 14 K C 2.012 178.296 176.600 -0.526 0.000 1.049 14 K CA 1.677 57.737 56.287 -0.379 0.000 0.927 14 K CB -0.023 32.300 32.500 -0.294 0.000 0.713 14 K HN 0.053 nan 8.250 nan 0.000 0.443 15 V N 0.768 120.511 119.914 -0.285 0.000 2.283 15 V HA -0.250 3.870 4.120 -0.000 0.000 0.243 15 V C 2.377 178.418 176.094 -0.088 0.000 1.039 15 V CA 1.425 63.587 62.300 -0.229 0.000 1.016 15 V CB -0.358 31.240 31.823 -0.376 0.000 0.650 15 V HN 0.366 nan 8.190 nan 0.000 0.449 16 M N -0.041 119.529 119.600 -0.051 0.000 2.106 16 M HA -0.197 4.283 4.480 -0.000 0.000 0.259 16 M C 2.393 178.729 176.300 0.060 0.000 1.068 16 M CA 2.380 57.715 55.300 0.057 0.000 1.100 16 M CB -1.839 30.790 32.600 0.049 0.000 1.351 16 M HN 0.497 nan 8.290 nan 0.000 0.404 17 T N -0.623 113.907 114.554 -0.040 0.000 2.821 17 T HA -0.139 4.210 4.350 -0.000 0.000 0.267 17 T C 1.851 176.579 174.700 0.046 0.000 1.046 17 T CA 1.131 63.211 62.100 -0.034 0.000 1.139 17 T CB -0.229 68.577 68.868 -0.104 0.000 0.871 17 T HN 0.420 nan 8.240 nan 0.000 0.454 18 Y N 0.884 121.181 120.300 -0.006 0.000 2.165 18 Y HA -0.092 4.457 4.550 -0.000 0.000 0.286 18 Y C 2.429 178.325 175.900 -0.006 0.000 1.155 18 Y CA 0.765 58.853 58.100 -0.020 0.000 1.164 18 Y CB -0.122 38.302 38.460 -0.060 0.000 0.978 18 Y HN 0.176 nan 8.280 nan 0.000 0.513 19 L N -0.015 121.336 121.223 0.213 0.000 2.079 19 L HA -0.265 4.075 4.340 -0.000 0.000 0.210 19 L C 2.221 179.140 176.870 0.083 0.000 1.081 19 L CA 1.566 56.513 54.840 0.178 0.000 0.752 19 L CB -0.528 41.676 42.059 0.242 0.000 0.896 19 L HN 0.267 nan 8.230 nan 0.000 0.433 20 K N 0.335 120.782 120.400 0.079 0.000 2.031 20 K HA -0.134 4.185 4.320 -0.000 0.000 0.205 20 K C 1.946 178.570 176.600 0.041 0.000 1.049 20 K CA 1.006 57.312 56.287 0.032 0.000 0.939 20 K CB -0.073 32.457 32.500 0.050 0.000 0.717 20 K HN 0.160 nan 8.250 nan 0.000 0.438 21 K N 0.345 120.796 120.400 0.086 0.000 2.589 21 K HA -0.079 4.241 4.320 -0.000 0.000 0.195 21 K C 1.294 177.934 176.600 0.067 0.000 1.040 21 K CA 0.880 57.235 56.287 0.113 0.000 0.950 21 K CB 0.085 32.714 32.500 0.214 0.000 0.781 21 K HN 0.099 nan 8.250 nan 0.000 0.486 22 T N -1.688 112.879 114.554 0.022 0.000 2.990 22 T HA 0.112 4.462 4.350 -0.000 0.000 0.249 22 T C 1.046 175.734 174.700 -0.020 0.000 1.039 22 T CA 0.786 62.868 62.100 -0.030 0.000 1.036 22 T CB 0.804 69.635 68.868 -0.062 0.000 0.994 22 T HN 0.453 nan 8.240 nan 0.000 0.489 23 G N 0.803 109.593 108.800 -0.018 0.000 2.296 23 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.188 23 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.188 23 G C 0.118 174.972 174.900 -0.077 0.000 1.000 23 G CA -0.260 44.820 45.100 -0.033 0.000 0.672 23 G HN 0.412 nan 8.290 nan 0.000 0.483 24 V N 2.999 122.846 119.914 -0.112 0.000 2.509 24 V HA 0.275 4.395 4.120 -0.000 0.000 0.297 24 V C 0.683 176.538 176.094 -0.398 0.000 1.014 24 V CA 0.384 62.520 62.300 -0.274 0.000 1.127 24 V CB 0.971 32.587 31.823 -0.345 0.000 0.925 24 V HN 0.283 nan 8.190 nan 0.000 0.480 25 I N 5.148 125.493 120.570 -0.374 0.000 2.465 25 I HA 0.346 4.515 4.170 -0.000 0.000 0.291 25 I C 0.313 176.255 176.117 -0.293 0.000 1.014 25 I CA -0.131 61.001 61.300 -0.280 0.000 1.093 25 I CB 1.949 39.883 38.000 -0.110 0.000 1.267 25 I HN 0.542 nan 8.210 nan 0.000 0.431 26 F N 2.790 122.748 119.950 0.013 0.000 2.317 26 F HA -0.042 4.485 4.527 -0.000 0.000 0.290 26 F C 1.760 177.563 175.800 0.005 0.000 1.075 26 F CA 0.675 58.679 58.000 0.006 0.000 1.380 26 F CB 0.266 39.269 39.000 0.006 0.000 1.093 26 F HN 0.660 nan 8.300 nan 0.000 0.524 27 E N 0.785 121.090 120.200 0.175 0.000 3.313 27 E HA -0.361 3.989 4.350 -0.000 0.000 0.283 27 E C 0.005 176.660 176.600 0.092 0.000 0.941 27 E CA 1.205 57.667 56.400 0.103 0.000 0.907 27 E CB -1.512 28.228 29.700 0.067 0.000 1.458 27 E HN 0.496 nan 8.360 nan 0.000 0.463 28 R N 0.022 120.587 120.500 0.109 0.000 2.868 28 R HA 0.333 4.673 4.340 -0.000 0.000 0.262 28 R C -1.789 174.527 176.300 0.027 0.000 1.163 28 R CA -0.135 56.002 56.100 0.061 0.000 1.105 28 R CB 1.365 31.701 30.300 0.059 0.000 1.270 28 R HN 0.283 nan 8.270 nan 0.000 0.437 29 E N 1.262 121.459 120.200 -0.005 0.000 2.413 29 E HA 0.632 4.982 4.350 -0.000 0.000 0.277 29 E C -1.434 175.141 176.600 -0.041 0.000 0.958 29 E CA -0.781 55.584 56.400 -0.059 0.000 0.779 29 E CB 2.469 32.127 29.700 -0.070 0.000 1.278 29 E HN 0.569 nan 8.360 nan 0.000 0.456 30 S N -0.804 114.860 115.700 -0.059 0.000 2.661 30 S HA 0.222 4.692 4.470 -0.000 0.000 0.268 30 S C 0.457 175.028 174.600 -0.048 0.000 1.162 30 S CA -0.191 57.987 58.200 -0.037 0.000 0.817 30 S CB 0.999 64.189 63.200 -0.016 0.000 1.141 30 S HN 0.363 nan 8.310 nan 0.000 0.477 31 S N 0.325 116.006 115.700 -0.031 0.000 2.440 31 S HA 0.024 4.494 4.470 -0.000 0.000 0.238 31 S C 1.336 175.917 174.600 -0.032 0.000 1.010 31 S CA 1.444 59.626 58.200 -0.030 0.000 0.972 31 S CB -0.568 62.621 63.200 -0.018 0.000 0.774 31 S HN 0.596 nan 8.310 nan 0.000 0.501 32 I N -1.012 119.544 120.570 -0.023 0.000 4.338 32 I HA 0.374 4.544 4.170 -0.000 0.000 0.315 32 I C -0.197 175.932 176.117 0.020 0.000 1.262 32 I CA 0.246 61.545 61.300 -0.001 0.000 1.298 32 I CB 0.848 38.855 38.000 0.011 0.000 1.257 32 I HN 0.156 nan 8.210 nan 0.000 0.444 33 L N 1.454 122.677 121.223 0.000 0.000 2.409 33 L HA 0.497 4.836 4.340 -0.000 0.000 0.272 33 L C -1.169 175.645 176.870 -0.092 0.000 0.980 33 L CA -0.574 54.276 54.840 0.016 0.000 0.826 33 L CB 1.890 43.994 42.059 0.075 0.000 1.268 33 L HN 0.028 nan 8.230 nan 0.000 0.407 34 R N 3.257 123.647 120.500 -0.183 0.000 2.467 34 R HA 0.360 4.700 4.340 -0.000 0.000 0.299 34 R C -0.920 175.284 176.300 -0.159 0.000 1.120 34 R CA -0.326 55.552 56.100 -0.370 0.000 0.940 34 R CB 1.595 31.334 30.300 -0.935 0.000 1.161 34 R HN 0.565 nan 8.270 nan 0.000 0.506 35 E N 0.382 120.595 120.200 0.022 0.000 2.446 35 E HA 0.719 5.069 4.350 -0.000 0.000 0.251 35 E C 0.050 176.800 176.600 0.252 0.000 1.087 35 E CA -1.325 55.141 56.400 0.110 0.000 0.937 35 E CB 1.531 31.266 29.700 0.058 0.000 1.254 35 E HN 0.583 nan 8.360 nan 0.000 0.479 36 G N 1.350 110.237 108.800 0.145 0.000 3.813 36 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.234 36 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.234 36 G C -0.843 174.078 174.900 0.036 0.000 3.831 36 G CA -0.871 44.290 45.100 0.103 0.000 0.585 36 G HN 0.292 nan 8.290 nan 0.000 0.267 37 K N 1.820 122.238 120.400 0.030 0.000 4.971 37 K HA -0.239 4.081 4.320 -0.000 0.000 0.296 37 K C 0.723 177.323 176.600 0.001 0.000 0.724 37 K CA 1.682 57.977 56.287 0.013 0.000 0.844 37 K CB -0.724 31.784 32.500 0.014 0.000 1.993 37 K HN 1.331 nan 8.250 nan 0.000 0.384 38 D N -1.800 118.597 120.400 -0.006 0.000 4.094 38 D HA -0.135 4.505 4.640 -0.000 0.000 0.115 38 D C -0.296 175.985 176.300 -0.031 0.000 0.478 38 D CA 0.262 54.253 54.000 -0.015 0.000 0.651 38 D CB -0.959 39.835 40.800 -0.011 0.000 1.559 38 D HN 0.381 nan 8.370 nan 0.000 0.251 39 I N 1.313 121.867 120.570 -0.027 0.000 2.722 39 I HA 0.531 4.700 4.170 -0.000 0.000 0.292 39 I C -1.727 174.382 176.117 -0.013 0.000 1.267 39 I CA -0.627 60.650 61.300 -0.038 0.000 1.036 39 I CB 2.120 40.106 38.000 -0.024 0.000 1.281 39 I HN 0.011 nan 8.210 nan 0.000 0.423 40 V N 5.885 125.736 119.914 -0.106 0.000 2.709 40 V HA 0.492 4.612 4.120 -0.000 0.000 0.308 40 V C -0.984 174.928 176.094 -0.304 0.000 1.062 40 V CA -0.609 61.572 62.300 -0.198 0.000 0.901 40 V CB 1.816 33.415 31.823 -0.373 0.000 1.003 40 V HN 0.828 nan 8.190 nan 0.000 0.425 41 C N 4.575 123.728 119.300 -0.246 0.000 2.319 41 C HA 0.588 5.048 4.460 -0.000 0.000 0.323 41 C C -0.070 174.761 174.990 -0.264 0.000 1.277 41 C CA -0.844 58.030 59.018 -0.241 0.000 1.517 41 C CB 0.031 27.712 27.740 -0.100 0.000 2.206 41 C HN 0.749 nan 8.230 nan 0.000 0.486 42 F N 4.400 124.296 119.950 -0.090 0.000 2.413 42 F HA 0.287 4.813 4.527 -0.000 0.000 0.359 42 F C 0.720 176.409 175.800 -0.183 0.000 1.122 42 F CA -0.561 57.343 58.000 -0.162 0.000 1.160 42 F CB 0.638 39.473 39.000 -0.275 0.000 1.146 42 F HN 0.314 nan 8.300 nan 0.000 0.514 43 M N 5.985 125.606 119.600 0.033 0.000 2.557 43 M HA 0.219 4.699 4.480 -0.000 0.000 0.328 43 M C -0.210 176.067 176.300 -0.040 0.000 1.423 43 M CA -0.462 54.828 55.300 -0.018 0.000 1.418 43 M CB -0.421 32.160 32.600 -0.032 0.000 1.381 43 M HN 0.370 nan 8.290 nan 0.000 0.467 44 V N 1.779 121.649 119.914 -0.073 0.000 3.103 44 V HA 0.690 4.810 4.120 -0.000 0.000 0.318 44 V C 0.432 176.525 176.094 -0.002 0.000 1.114 44 V CA -1.269 60.979 62.300 -0.087 0.000 1.020 44 V CB 1.955 33.607 31.823 -0.286 0.000 1.085 44 V HN 0.665 nan 8.190 nan 0.000 0.446 45 R N 1.946 122.467 120.500 0.036 0.000 2.590 45 R HA 0.235 4.575 4.340 -0.000 0.000 0.274 45 R C -1.777 174.601 176.300 0.129 0.000 1.061 45 R CA -1.295 54.853 56.100 0.079 0.000 1.081 45 R CB 0.479 30.827 30.300 0.080 0.000 0.984 45 R HN 0.597 nan 8.270 nan 0.000 0.448 46 P HA -0.167 nan 4.420 nan 0.000 0.215 46 P C 1.108 178.545 177.300 0.228 0.000 1.157 46 P CA 1.365 64.579 63.100 0.190 0.000 0.874 46 P CB -0.080 31.749 31.700 0.215 0.000 0.790 47 F N 0.009 120.004 119.950 0.075 0.000 2.192 47 F HA -0.214 4.313 4.527 -0.000 0.000 0.301 47 F C 1.619 177.466 175.800 0.078 0.000 1.079 47 F CA 1.334 59.377 58.000 0.072 0.000 1.303 47 F CB -0.247 38.771 39.000 0.030 0.000 1.024 47 F HN -0.039 nan 8.300 nan 0.000 0.494 48 D N -0.958 119.595 120.400 0.254 0.000 2.350 48 D HA -0.025 4.614 4.640 -0.000 0.000 0.213 48 D C 2.338 178.780 176.300 0.237 0.000 1.031 48 D CA 0.388 54.526 54.000 0.230 0.000 0.861 48 D CB -0.116 40.848 40.800 0.272 0.000 0.926 48 D HN 0.118 nan 8.370 nan 0.000 0.520 49 V N 2.446 122.452 119.914 0.153 0.000 2.252 49 V HA -0.205 3.915 4.120 -0.000 0.000 0.249 49 V C -0.536 175.625 176.094 0.111 0.000 1.056 49 V CA 1.983 64.352 62.300 0.115 0.000 1.022 49 V CB -1.395 30.473 31.823 0.076 0.000 0.641 49 V HN 0.182 nan 8.190 nan 0.000 0.445 50 P HA -0.162 nan 4.420 nan 0.000 0.218 50 P C 1.890 179.218 177.300 0.048 0.000 1.148 50 P CA 2.270 65.392 63.100 0.037 0.000 0.822 50 P CB -0.350 31.352 31.700 0.002 0.000 0.784 51 T N -3.504 111.071 114.554 0.035 0.000 2.951 51 T HA -0.153 4.197 4.350 -0.000 0.000 0.268 51 T C 1.745 176.281 174.700 -0.273 0.000 1.073 51 T CA 0.826 62.853 62.100 -0.121 0.000 1.134 51 T CB -0.959 67.813 68.868 -0.161 0.000 0.884 51 T HN -0.047 nan 8.240 nan 0.000 0.479 52 Y N 0.335 120.550 120.300 -0.142 0.000 2.200 52 Y HA 0.174 4.724 4.550 -0.000 0.000 0.290 52 Y C 2.190 178.073 175.900 -0.029 0.000 1.137 52 Y CA 0.759 58.799 58.100 -0.100 0.000 1.163 52 Y CB -0.266 38.180 38.460 -0.023 0.000 0.988 52 Y HN 0.206 nan 8.280 nan 0.000 0.518 53 L N -1.425 119.879 121.223 0.135 0.000 2.095 53 L HA -0.111 4.228 4.340 -0.000 0.000 0.204 53 L C 2.312 179.230 176.870 0.081 0.000 1.080 53 L CA 1.118 56.006 54.840 0.081 0.000 0.759 53 L CB -0.980 41.096 42.059 0.029 0.000 0.914 53 L HN -0.002 nan 8.230 nan 0.000 0.439 54 V N -0.656 119.321 119.914 0.106 0.000 2.490 54 V HA -0.290 3.829 4.120 -0.000 0.000 0.250 54 V C 1.996 178.210 176.094 0.201 0.000 1.061 54 V CA 1.579 63.965 62.300 0.142 0.000 1.064 54 V CB -0.739 31.180 31.823 0.161 0.000 0.670 54 V HN 0.580 nan 8.190 nan 0.000 0.461 55 H N -0.347 118.708 119.070 -0.025 0.000 2.539 55 H HA 0.234 4.790 4.556 -0.000 0.000 0.267 55 H C 1.743 177.061 175.328 -0.018 0.000 0.982 55 H CA 0.212 56.238 56.048 -0.036 0.000 1.146 55 H CB 0.032 29.750 29.762 -0.074 0.000 1.382 55 H HN 0.522 nan 8.280 nan 0.000 0.577 56 G N 1.944 110.814 108.800 0.117 0.000 2.323 56 G HA2 -0.317 3.642 3.960 -0.000 0.000 0.292 56 G HA3 -0.317 3.642 3.960 -0.000 0.000 0.292 56 G C 1.049 176.001 174.900 0.088 0.000 1.040 56 G CA 0.722 45.870 45.100 0.079 0.000 0.942 56 G HN 0.494 nan 8.290 nan 0.000 0.506 57 V N -4.312 115.664 119.914 0.104 0.000 3.644 57 V HA 0.782 4.902 4.120 -0.000 0.000 0.267 57 V C 1.054 177.317 176.094 0.283 0.000 1.277 57 V CA 1.265 63.642 62.300 0.129 0.000 1.096 57 V CB 0.330 32.159 31.823 0.009 0.000 0.828 57 V HN 1.784 nan 8.190 nan 0.000 0.446 58 A N -0.181 122.792 122.820 0.255 0.000 2.454 58 A HA 0.679 4.999 4.320 -0.000 0.000 0.302 58 A C 0.110 177.732 177.584 0.063 0.000 1.079 58 A CA -0.083 52.088 52.037 0.222 0.000 0.731 58 A CB 1.429 20.605 19.000 0.294 0.000 1.299 58 A HN 0.176 nan 8.150 nan 0.000 0.413 59 D N 0.130 120.512 120.400 -0.030 0.000 2.301 59 D HA 0.187 4.826 4.640 -0.000 0.000 0.206 59 D C 0.038 176.237 176.300 -0.168 0.000 0.979 59 D CA 1.360 55.303 54.000 -0.095 0.000 0.874 59 D CB 0.480 41.200 40.800 -0.133 0.000 0.968 59 D HN 0.510 nan 8.370 nan 0.000 0.510 60 I N 0.090 120.527 120.570 -0.222 0.000 2.656 60 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 60 I C -0.038 175.843 176.117 -0.393 0.000 1.144 60 I CA -0.862 60.234 61.300 -0.339 0.000 1.038 60 I CB 2.674 40.422 38.000 -0.419 0.000 1.244 60 I HN -0.197 nan 8.210 nan 0.000 0.420 61 G N 3.838 112.323 108.800 -0.526 0.000 2.798 61 G HA2 0.839 4.798 3.960 -0.000 0.000 0.286 61 G HA3 0.839 4.798 3.960 -0.000 0.000 0.286 61 G C -1.810 172.546 174.900 -0.907 0.000 1.389 61 G CA -0.517 44.290 45.100 -0.488 0.000 0.894 61 G HN 0.315 nan 8.290 nan 0.000 0.488 62 F N -0.543 119.436 119.950 0.048 0.000 2.539 62 F HA 0.626 5.153 4.527 -0.000 0.000 0.318 62 F C -0.009 175.843 175.800 0.087 0.000 1.135 62 F CA -0.814 57.231 58.000 0.075 0.000 0.915 62 F CB 2.234 41.296 39.000 0.103 0.000 1.176 62 F HN 0.434 nan 8.300 nan 0.000 0.440 63 C N 1.553 120.990 119.300 0.228 0.000 2.783 63 C HA 0.786 5.246 4.460 -0.000 0.000 0.312 63 C C 0.502 175.634 174.990 0.236 0.000 1.182 63 C CA -0.931 58.199 59.018 0.187 0.000 1.432 63 C CB 1.604 29.407 27.740 0.105 0.000 1.933 63 C HN 1.070 nan 8.230 nan 0.000 0.473 64 G N 1.677 110.601 108.800 0.206 0.000 2.503 64 G HA2 0.413 4.373 3.960 -0.000 0.000 0.257 64 G HA3 0.413 4.373 3.960 -0.000 0.000 0.257 64 G C 0.914 175.944 174.900 0.216 0.000 1.214 64 G CA 0.159 45.391 45.100 0.219 0.000 0.839 64 G HN 0.837 nan 8.290 nan 0.000 0.559 65 T N 0.938 115.645 114.554 0.255 0.000 2.760 65 T HA -0.220 4.130 4.350 -0.000 0.000 0.269 65 T C 2.081 176.807 174.700 0.043 0.000 1.047 65 T CA 1.968 64.150 62.100 0.138 0.000 1.139 65 T CB -0.229 68.732 68.868 0.154 0.000 0.855 65 T HN 0.801 nan 8.240 nan 0.000 0.471 66 D N 1.764 122.266 120.400 0.170 0.000 2.097 66 D HA -0.112 4.527 4.640 -0.000 0.000 0.195 66 D C 2.381 178.748 176.300 0.111 0.000 0.989 66 D CA 1.592 55.688 54.000 0.161 0.000 0.827 66 D CB -0.907 39.908 40.800 0.024 0.000 0.966 66 D HN 0.489 nan 8.370 nan 0.000 0.456 67 V N -0.137 119.819 119.914 0.071 0.000 2.548 67 V HA -0.108 4.011 4.120 -0.000 0.000 0.249 67 V C 2.604 178.634 176.094 -0.106 0.000 1.055 67 V CA 0.732 62.961 62.300 -0.118 0.000 1.065 67 V CB -0.771 30.952 31.823 -0.167 0.000 0.681 67 V HN 0.140 nan 8.190 nan 0.000 0.462 68 L N -0.410 120.776 121.223 -0.062 0.000 2.017 68 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 68 L C 2.708 179.511 176.870 -0.112 0.000 1.073 68 L CA 1.949 56.732 54.840 -0.094 0.000 0.745 68 L CB -0.536 41.448 42.059 -0.124 0.000 0.894 68 L HN 0.313 nan 8.230 nan 0.000 0.432 69 L N -0.537 120.600 121.223 -0.145 0.000 2.141 69 L HA -0.178 4.162 4.340 -0.000 0.000 0.209 69 L C 2.584 179.428 176.870 -0.042 0.000 1.094 69 L CA 0.712 55.458 54.840 -0.156 0.000 0.763 69 L CB -0.339 41.508 42.059 -0.353 0.000 0.908 69 L HN 0.246 nan 8.230 nan 0.000 0.437 70 E N 0.945 121.146 120.200 0.002 0.000 2.051 70 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 70 E C 0.325 176.923 176.600 -0.003 0.000 0.991 70 E CA 1.183 57.612 56.400 0.048 0.000 0.799 70 E CB 0.187 29.911 29.700 0.039 0.000 0.748 70 E HN 0.048 nan 8.360 nan 0.000 0.449 71 K N 1.726 122.091 120.400 -0.058 0.000 2.264 71 K HA 0.156 4.476 4.320 -0.000 0.000 0.277 71 K C -0.623 175.961 176.600 -0.027 0.000 1.067 71 K CA -0.295 55.974 56.287 -0.029 0.000 0.900 71 K CB 1.324 33.801 32.500 -0.038 0.000 1.124 71 K HN -0.008 nan 8.250 nan 0.000 0.469 72 E N 1.348 121.542 120.200 -0.011 0.000 2.778 72 E HA -0.015 4.335 4.350 -0.000 0.000 0.318 72 E C -0.544 176.039 176.600 -0.027 0.000 1.309 72 E CA 0.413 56.800 56.400 -0.021 0.000 1.419 72 E CB -0.215 29.480 29.700 -0.009 0.000 1.150 72 E HN 0.231 nan 8.360 nan 0.000 0.492 73 T N 0.597 115.129 114.554 -0.038 0.000 2.756 73 T HA 0.314 4.663 4.350 -0.000 0.000 0.290 73 T C -0.516 174.152 174.700 -0.054 0.000 0.985 73 T CA -0.387 61.693 62.100 -0.034 0.000 0.955 73 T CB 0.839 69.689 68.868 -0.029 0.000 0.930 73 T HN 0.005 nan 8.240 nan 0.000 0.451 74 S N 5.224 120.896 115.700 -0.047 0.000 2.456 74 S HA 0.791 5.261 4.470 -0.000 0.000 0.316 74 S C -0.761 173.810 174.600 -0.050 0.000 1.089 74 S CA -0.840 57.324 58.200 -0.060 0.000 1.101 74 S CB 0.052 63.220 63.200 -0.054 0.000 0.995 74 S HN 0.633 nan 8.310 nan 0.000 0.468 75 L N 1.797 122.981 121.223 -0.065 0.000 2.469 75 L HA 0.681 5.020 4.340 -0.000 0.000 0.256 75 L C -0.786 176.047 176.870 -0.062 0.000 1.006 75 L CA -1.191 53.620 54.840 -0.048 0.000 0.832 75 L CB 1.232 43.268 42.059 -0.038 0.000 1.421 75 L HN 0.429 nan 8.230 nan 0.000 0.410 76 I N 1.956 122.514 120.570 -0.019 0.000 2.752 76 I HA -0.059 4.111 4.170 -0.000 0.000 0.289 76 I C 0.327 176.411 176.117 -0.056 0.000 1.197 76 I CA 0.855 62.156 61.300 0.002 0.000 1.432 76 I CB 0.395 38.483 38.000 0.146 0.000 1.359 76 I HN 0.580 nan 8.210 nan 0.000 0.571 77 Q N 7.170 126.919 119.800 -0.084 0.000 2.674 77 Q HA 0.314 4.654 4.340 -0.000 0.000 0.249 77 Q C -2.234 173.683 176.000 -0.138 0.000 1.011 77 Q CA -1.621 54.098 55.803 -0.140 0.000 0.734 77 Q CB 1.169 29.781 28.738 -0.208 0.000 1.201 77 Q HN 0.423 nan 8.270 nan 0.000 0.498 78 P HA -0.041 nan 4.420 nan 0.000 0.215 78 P C -0.245 177.029 177.300 -0.044 0.000 1.157 78 P CA 1.076 64.134 63.100 -0.071 0.000 0.856 78 P CB 0.159 31.835 31.700 -0.040 0.000 0.786 79 F N -3.644 116.195 119.950 -0.186 0.000 2.745 79 F HA 0.610 5.137 4.527 -0.000 0.000 0.316 79 F C -0.860 174.721 175.800 -0.365 0.000 1.155 79 F CA -1.974 55.825 58.000 -0.334 0.000 0.937 79 F CB 0.241 39.166 39.000 -0.125 0.000 1.361 79 F HN -0.370 nan 8.300 nan 0.000 0.472 80 F N 1.629 121.740 119.950 0.267 0.000 2.399 80 F HA 0.595 5.122 4.527 -0.000 0.000 0.328 80 F C 0.135 176.067 175.800 0.219 0.000 1.084 80 F CA -1.223 56.841 58.000 0.108 0.000 1.053 80 F CB 0.740 39.725 39.000 -0.025 0.000 1.209 80 F HN 0.127 nan 8.300 nan 0.000 0.502 81 I N 3.629 124.419 120.570 0.367 0.000 2.352 81 I HA 0.211 4.380 4.170 -0.000 0.000 0.290 81 I C -2.250 174.019 176.117 0.253 0.000 1.036 81 I CA -2.770 58.722 61.300 0.321 0.000 1.336 81 I CB 0.634 38.820 38.000 0.309 0.000 1.407 81 I HN 0.247 nan 8.210 nan 0.000 0.497 82 P HA 0.230 nan 4.420 nan 0.000 0.276 82 P C -0.315 177.051 177.300 0.111 0.000 1.243 82 P CA 0.068 63.251 63.100 0.138 0.000 0.768 82 P CB 0.693 32.469 31.700 0.127 0.000 0.856 83 T N -0.225 114.366 114.554 0.061 0.000 2.778 83 T HA 0.412 4.762 4.350 -0.000 0.000 0.293 83 T C -0.214 174.497 174.700 0.018 0.000 1.144 83 T CA -1.053 61.075 62.100 0.046 0.000 1.010 83 T CB 0.501 69.403 68.868 0.057 0.000 1.325 83 T HN 0.132 nan 8.240 nan 0.000 0.515 84 N N 0.306 119.016 118.700 0.016 0.000 2.508 84 N HA 0.363 5.103 4.740 -0.000 0.000 0.264 84 N C 0.145 175.654 175.510 -0.002 0.000 1.216 84 N CA -0.517 52.535 53.050 0.004 0.000 0.943 84 N CB 0.189 38.680 38.487 0.006 0.000 1.113 84 N HN 0.528 nan 8.380 nan 0.000 0.447 85 I N 1.217 121.780 120.570 -0.013 0.000 2.826 85 I HA -0.086 4.083 4.170 -0.000 0.000 0.295 85 I C 0.337 176.448 176.117 -0.011 0.000 1.213 85 I CA 0.472 61.760 61.300 -0.019 0.000 1.436 85 I CB -0.431 37.554 38.000 -0.024 0.000 1.348 85 I HN 0.516 nan 8.210 nan 0.000 0.570 86 S N 6.542 122.236 115.700 -0.010 0.000 2.569 86 S HA 0.791 5.261 4.470 -0.000 0.000 0.280 86 S C -0.720 173.856 174.600 -0.040 0.000 1.111 86 S CA -1.269 56.921 58.200 -0.017 0.000 0.887 86 S CB 2.507 65.709 63.200 0.003 0.000 1.095 86 S HN 0.665 nan 8.310 nan 0.000 0.476 87 R N 0.577 121.027 120.500 -0.083 0.000 2.575 87 R HA 0.525 4.865 4.340 -0.000 0.000 0.293 87 R C -1.339 174.799 176.300 -0.270 0.000 0.983 87 R CA -0.927 55.081 56.100 -0.154 0.000 0.887 87 R CB 1.461 31.688 30.300 -0.123 0.000 1.184 87 R HN 0.568 nan 8.270 nan 0.000 0.445 88 M N 3.793 123.081 119.600 -0.520 0.000 2.184 88 M HA 0.196 4.675 4.480 -0.000 0.000 0.351 88 M C -0.760 175.216 176.300 -0.540 0.000 1.395 88 M CA -0.624 54.246 55.300 -0.718 0.000 1.117 88 M CB 0.912 32.596 32.600 -1.527 0.000 1.708 88 M HN 0.584 nan 8.290 nan 0.000 0.468 89 V N 3.850 123.547 119.914 -0.361 0.000 3.040 89 V HA 0.715 4.835 4.120 -0.000 0.000 0.312 89 V C -1.208 174.744 176.094 -0.238 0.000 1.115 89 V CA -1.337 60.801 62.300 -0.270 0.000 0.998 89 V CB 1.810 33.536 31.823 -0.163 0.000 1.042 89 V HN 0.831 nan 8.190 nan 0.000 0.433 90 L N 2.592 123.678 121.223 -0.228 0.000 2.334 90 L HA 0.938 5.277 4.340 -0.000 0.000 0.277 90 L C 0.178 177.028 176.870 -0.033 0.000 1.075 90 L CA 0.478 55.240 54.840 -0.129 0.000 0.804 90 L CB 0.999 42.987 42.059 -0.120 0.000 1.174 90 L HN 1.356 nan 8.230 nan 0.000 0.438 91 A N 2.821 125.646 122.820 0.009 0.000 2.574 91 A HA 0.872 5.191 4.320 -0.000 0.000 0.297 91 A C -0.712 176.894 177.584 0.036 0.000 1.062 91 A CA 0.062 52.110 52.037 0.019 0.000 0.686 91 A CB 1.394 20.395 19.000 0.003 0.000 1.285 91 A HN 0.997 nan 8.150 nan 0.000 0.403 92 G N 0.367 109.187 108.800 0.033 0.000 2.708 92 G HA2 0.807 4.767 3.960 -0.000 0.000 0.289 92 G HA3 0.807 4.767 3.960 -0.000 0.000 0.289 92 G C -3.276 171.636 174.900 0.020 0.000 1.416 92 G CA -1.511 43.606 45.100 0.028 0.000 0.829 92 G HN 0.535 nan 8.290 nan 0.000 0.480 93 P HA 0.079 nan 4.420 nan 0.000 0.266 93 P C -0.142 177.166 177.300 0.012 0.000 1.195 93 P CA 0.060 63.167 63.100 0.011 0.000 0.768 93 P CB 0.658 32.362 31.700 0.008 0.000 0.838 94 K N 1.833 122.239 120.400 0.010 0.000 2.548 94 K HA -0.060 4.259 4.320 -0.000 0.000 0.277 94 K C 1.373 177.979 176.600 0.011 0.000 1.001 94 K CA 1.386 57.679 56.287 0.010 0.000 1.102 94 K CB -0.583 31.921 32.500 0.008 0.000 0.848 94 K HN 0.869 nan 8.250 nan 0.000 0.487 95 G N 3.130 111.938 108.800 0.014 0.000 2.402 95 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.300 95 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.300 95 G C 0.574 175.482 174.900 0.014 0.000 0.987 95 G CA 0.938 46.047 45.100 0.014 0.000 0.881 95 G HN 0.753 nan 8.290 nan 0.000 0.512 96 R N -0.675 119.834 120.500 0.015 0.000 2.437 96 R HA 0.431 4.770 4.340 -0.000 0.000 0.257 96 R C 1.726 178.034 176.300 0.014 0.000 0.927 96 R CA 0.466 56.573 56.100 0.011 0.000 1.078 96 R CB 0.385 30.689 30.300 0.007 0.000 1.161 96 R HN 1.170 nan 8.270 nan 0.000 0.529 97 G N 1.551 110.365 108.800 0.024 0.000 2.692 97 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.248 97 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.248 97 G C -0.357 174.562 174.900 0.031 0.000 1.340 97 G CA -0.543 44.578 45.100 0.035 0.000 0.896 97 G HN 0.117 nan 8.290 nan 0.000 0.570 98 I N 2.538 123.130 120.570 0.038 0.000 2.342 98 I HA 0.404 4.574 4.170 -0.000 0.000 0.291 98 I C -1.580 174.505 176.117 -0.054 0.000 1.010 98 I CA -1.574 59.725 61.300 -0.002 0.000 1.308 98 I CB 1.359 39.388 38.000 0.048 0.000 1.400 98 I HN 0.339 nan 8.210 nan 0.000 0.488 99 P HA 0.131 nan 4.420 nan 0.000 0.271 99 P C 0.016 177.231 177.300 -0.141 0.000 1.218 99 P CA -0.292 62.749 63.100 -0.099 0.000 0.780 99 P CB 0.563 32.203 31.700 -0.100 0.000 0.901 100 E N 0.617 120.759 120.200 -0.096 0.000 2.442 100 E HA 0.099 4.449 4.350 -0.000 0.000 0.195 100 E C 1.101 177.643 176.600 -0.096 0.000 1.030 100 E CA 0.104 56.451 56.400 -0.088 0.000 0.869 100 E CB 0.189 29.863 29.700 -0.042 0.000 0.857 100 E HN 0.571 nan 8.360 nan 0.000 0.505 101 G N 1.578 110.318 108.800 -0.100 0.000 2.531 101 G HA2 0.148 4.108 3.960 -0.000 0.000 0.313 101 G HA3 0.148 4.108 3.960 -0.000 0.000 0.313 101 G C -0.548 174.286 174.900 -0.111 0.000 1.238 101 G CA -0.707 44.339 45.100 -0.090 0.000 0.994 101 G HN 0.005 nan 8.290 nan 0.000 0.493 102 E N 0.685 120.838 120.200 -0.078 0.000 3.484 102 E HA -0.129 4.221 4.350 -0.000 0.000 0.226 102 E C 0.303 176.857 176.600 -0.077 0.000 0.976 102 E CA 0.502 56.873 56.400 -0.048 0.000 0.922 102 E CB -0.331 29.347 29.700 -0.036 0.000 0.897 102 E HN 0.280 nan 8.360 nan 0.000 0.572 103 K N 5.168 125.491 120.400 -0.129 0.000 2.322 103 K HA 0.257 4.577 4.320 -0.000 0.000 0.283 103 K C -0.042 176.526 176.600 -0.054 0.000 1.042 103 K CA -0.339 55.858 56.287 -0.150 0.000 0.958 103 K CB 0.969 33.276 32.500 -0.321 0.000 0.984 103 K HN 0.372 nan 8.250 nan 0.000 0.473 104 R N 2.813 123.293 120.500 -0.033 0.000 2.221 104 R HA 0.379 4.719 4.340 -0.000 0.000 0.327 104 R C -0.209 176.105 176.300 0.024 0.000 1.033 104 R CA -0.292 55.810 56.100 0.004 0.000 0.887 104 R CB 0.526 30.826 30.300 0.001 0.000 1.057 104 R HN 0.553 nan 8.270 nan 0.000 0.455 105 I N 2.436 123.039 120.570 0.055 0.000 2.439 105 I HA 0.360 4.529 4.170 -0.000 0.000 0.285 105 I C -0.084 176.080 176.117 0.078 0.000 1.021 105 I CA -0.763 60.586 61.300 0.081 0.000 1.091 105 I CB 2.016 40.096 38.000 0.134 0.000 1.242 105 I HN 0.594 nan 8.210 nan 0.000 0.439 106 A N 4.269 127.128 122.820 0.065 0.000 2.304 106 A HA 0.882 5.202 4.320 -0.000 0.000 0.301 106 A C -0.072 177.559 177.584 0.078 0.000 1.132 106 A CA -0.259 51.812 52.037 0.057 0.000 0.819 106 A CB 1.417 20.439 19.000 0.038 0.000 1.094 106 A HN 0.704 nan 8.150 nan 0.000 0.492 107 T N -0.132 114.465 114.554 0.072 0.000 2.843 107 T HA 0.264 4.613 4.350 -0.000 0.000 0.337 107 T C -0.116 174.596 174.700 0.020 0.000 1.754 107 T CA -0.507 61.657 62.100 0.107 0.000 1.052 107 T CB 0.703 69.688 68.868 0.195 0.000 1.588 107 T HN 0.581 nan 8.240 nan 0.000 0.493 108 K N 1.124 121.481 120.400 -0.071 0.000 2.426 108 K HA 0.210 4.530 4.320 -0.000 0.000 0.193 108 K C -0.261 176.087 176.600 -0.421 0.000 1.028 108 K CA 0.596 56.656 56.287 -0.378 0.000 1.047 108 K CB 0.103 32.168 32.500 -0.726 0.000 0.821 108 K HN 0.457 nan 8.250 nan 0.000 0.513 109 F N 1.178 121.242 119.950 0.190 0.000 2.530 109 F HA 0.225 4.752 4.527 -0.000 0.000 0.318 109 F C -1.803 174.101 175.800 0.172 0.000 1.356 109 F CA -2.296 55.844 58.000 0.234 0.000 1.135 109 F CB 1.066 40.182 39.000 0.194 0.000 1.315 109 F HN -0.111 nan 8.300 nan 0.000 0.549 110 P HA -0.172 nan 4.420 nan 0.000 0.217 110 P C 1.240 178.657 177.300 0.194 0.000 1.150 110 P CA 1.453 64.665 63.100 0.187 0.000 0.832 110 P CB 0.405 32.185 31.700 0.132 0.000 0.787 111 N N -0.412 118.412 118.700 0.206 0.000 2.216 111 N HA -0.062 4.677 4.740 -0.000 0.000 0.183 111 N C 1.817 177.435 175.510 0.180 0.000 1.017 111 N CA 0.830 53.980 53.050 0.167 0.000 0.861 111 N CB -0.368 38.203 38.487 0.140 0.000 0.986 111 N HN -0.036 nan 8.380 nan 0.000 0.428 112 V N 0.997 121.052 119.914 0.236 0.000 2.343 112 V HA -0.198 3.922 4.120 -0.000 0.000 0.247 112 V C 2.683 178.918 176.094 0.235 0.000 1.051 112 V CA 2.207 64.650 62.300 0.240 0.000 1.036 112 V CB -0.830 31.163 31.823 0.282 0.000 0.654 112 V HN 0.511 nan 8.190 nan 0.000 0.451 113 T N -2.523 112.175 114.554 0.239 0.000 3.023 113 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 113 T C 1.855 176.706 174.700 0.250 0.000 1.093 113 T CA 1.017 63.268 62.100 0.252 0.000 1.129 113 T CB -0.119 68.886 68.868 0.228 0.000 0.899 113 T HN 0.356 nan 8.240 nan 0.000 0.491 114 Q N 0.865 120.780 119.800 0.192 0.000 2.084 114 Q HA -0.014 4.326 4.340 -0.000 0.000 0.202 114 Q C 2.587 178.662 176.000 0.126 0.000 0.978 114 Q CA 1.324 57.216 55.803 0.148 0.000 0.844 114 Q CB -0.179 28.630 28.738 0.118 0.000 0.898 114 Q HN 0.593 nan 8.270 nan 0.000 0.426 115 R N -0.875 119.704 120.500 0.132 0.000 2.092 115 R HA -0.148 4.192 4.340 -0.000 0.000 0.231 115 R C 2.198 178.560 176.300 0.104 0.000 1.119 115 R CA 1.146 57.305 56.100 0.100 0.000 0.970 115 R CB -0.327 30.033 30.300 0.100 0.000 0.864 115 R HN 0.267 nan 8.270 nan 0.000 0.440 116 Y N 0.642 120.965 120.300 0.038 0.000 2.145 116 Y HA -0.295 4.254 4.550 -0.000 0.000 0.286 116 Y C 2.309 178.169 175.900 -0.067 0.000 1.145 116 Y CA 1.152 59.243 58.100 -0.015 0.000 1.148 116 Y CB -0.543 37.924 38.460 0.012 0.000 0.981 116 Y HN 0.016 nan 8.280 nan 0.000 0.507 117 c N 0.605 119.221 118.600 0.027 0.000 2.425 117 c HA -0.157 4.413 4.570 -0.000 0.000 0.277 117 c C 2.557 176.609 174.090 -0.062 0.000 1.280 117 c CA 1.436 57.791 56.329 0.044 0.000 1.744 117 c CB -1.010 41.646 42.510 0.242 0.000 1.989 117 c HN 0.646 nan 8.230 nan 0.000 0.491 118 E N 0.827 120.992 120.200 -0.059 0.000 2.001 118 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 118 E C 2.269 178.774 176.600 -0.159 0.000 0.994 118 E CA 1.682 58.034 56.400 -0.079 0.000 0.815 118 E CB -0.339 29.338 29.700 -0.039 0.000 0.770 118 E HN 0.694 nan 8.360 nan 0.000 0.453 119 S N 0.951 116.545 115.700 -0.176 0.000 2.413 119 S HA -0.208 4.262 4.470 -0.000 0.000 0.237 119 S C 1.576 175.976 174.600 -0.334 0.000 1.044 119 S CA 1.267 59.341 58.200 -0.209 0.000 1.024 119 S CB -0.211 62.887 63.200 -0.169 0.000 0.829 119 S HN 0.050 nan 8.310 nan 0.000 0.475 120 K N 0.996 121.059 120.400 -0.562 0.000 2.417 120 K HA 0.227 4.547 4.320 -0.000 0.000 0.196 120 K C 1.028 177.297 176.600 -0.553 0.000 1.023 120 K CA 0.506 56.326 56.287 -0.778 0.000 1.122 120 K CB -0.283 31.282 32.500 -1.558 0.000 0.850 120 K HN 0.598 nan 8.250 nan 0.000 0.521 121 G N 2.175 110.812 108.800 -0.272 0.000 2.370 121 G HA2 -0.214 3.745 3.960 -0.000 0.000 0.293 121 G HA3 -0.214 3.745 3.960 -0.000 0.000 0.293 121 G C -0.912 174.063 174.900 0.124 0.000 0.992 121 G CA -0.056 44.997 45.100 -0.079 0.000 1.247 121 G HN 0.162 nan 8.290 nan 0.000 0.505 122 W N -0.488 120.722 121.300 -0.149 0.000 2.736 122 W HA 0.589 5.248 4.660 -0.000 0.000 0.335 122 W C 0.194 176.626 176.519 -0.146 0.000 1.059 122 W CA -1.766 55.518 57.345 -0.102 0.000 1.226 122 W CB 1.159 30.576 29.460 -0.071 0.000 1.416 122 W HN 0.344 nan 8.180 nan 0.000 0.505 123 H N 1.930 121.081 119.070 0.136 0.000 2.690 123 H HA 0.476 5.032 4.556 -0.000 0.000 0.289 123 H C -0.261 175.076 175.328 0.016 0.000 1.089 123 H CA 0.154 56.237 56.048 0.057 0.000 1.299 123 H CB 0.444 30.214 29.762 0.013 0.000 1.405 123 H HN 0.333 nan 8.280 nan 0.000 0.463 124 c N 2.656 121.349 118.600 0.155 0.000 2.783 124 c HA 0.564 5.134 4.570 -0.000 0.000 0.312 124 c C -0.225 173.924 174.090 0.099 0.000 1.182 124 c CA -1.412 54.981 56.329 0.105 0.000 1.432 124 c CB 1.688 44.280 42.510 0.137 0.000 1.933 124 c HN 0.764 nan 8.230 nan 0.000 0.473 125 R N 1.682 122.224 120.500 0.069 0.000 2.265 125 R HA 0.584 4.924 4.340 -0.000 0.000 0.314 125 R C -0.948 175.393 176.300 0.068 0.000 1.053 125 R CA -0.172 55.964 56.100 0.060 0.000 0.931 125 R CB 0.947 31.270 30.300 0.037 0.000 1.024 125 R HN 0.728 nan 8.270 nan 0.000 0.457 126 I N 4.803 125.417 120.570 0.074 0.000 2.321 126 I HA 0.285 4.455 4.170 -0.000 0.000 0.291 126 I C 0.195 176.348 176.117 0.059 0.000 0.998 126 I CA -0.359 60.989 61.300 0.080 0.000 1.227 126 I CB 1.299 39.358 38.000 0.099 0.000 1.368 126 I HN 0.389 nan 8.210 nan 0.000 0.466 127 I N 8.777 129.378 120.570 0.052 0.000 2.337 127 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 127 I C -2.231 173.904 176.117 0.030 0.000 1.041 127 I CA -1.940 59.381 61.300 0.034 0.000 1.199 127 I CB 0.693 38.709 38.000 0.026 0.000 1.370 127 I HN 0.251 nan 8.210 nan 0.000 0.470 128 P HA 0.371 nan 4.420 nan 0.000 0.275 128 P C -0.748 176.538 177.300 -0.024 0.000 1.227 128 P CA -0.041 63.060 63.100 0.001 0.000 0.781 128 P CB 1.154 32.852 31.700 -0.003 0.000 0.906 129 L N 2.281 123.475 121.223 -0.048 0.000 2.359 129 L HA 0.429 4.768 4.340 -0.000 0.000 0.256 129 L C 1.170 177.971 176.870 -0.115 0.000 1.026 129 L CA -0.742 54.061 54.840 -0.061 0.000 0.828 129 L CB 2.341 44.379 42.059 -0.036 0.000 1.406 129 L HN 0.209 nan 8.230 nan 0.000 0.413 130 K N 0.205 120.537 120.400 -0.114 0.000 2.358 130 K HA 0.419 4.739 4.320 -0.000 0.000 0.200 130 K C 0.195 176.713 176.600 -0.138 0.000 1.030 130 K CA 0.108 56.297 56.287 -0.163 0.000 1.097 130 K CB 1.323 33.739 32.500 -0.139 0.000 0.862 130 K HN 0.788 nan 8.250 nan 0.000 0.534 131 G N -0.620 108.126 108.800 -0.089 0.000 2.324 131 G HA2 0.043 4.003 3.960 -0.000 0.000 0.293 131 G HA3 0.043 4.003 3.960 -0.000 0.000 0.293 131 G C -0.660 174.223 174.900 -0.028 0.000 1.297 131 G CA -0.460 44.607 45.100 -0.054 0.000 0.853 131 G HN -0.156 nan 8.290 nan 0.000 0.535 132 S N -1.840 113.853 115.700 -0.012 0.000 3.473 132 S HA -0.255 4.215 4.470 -0.000 0.000 0.339 132 S C 1.881 176.483 174.600 0.003 0.000 1.148 132 S CA 1.100 59.298 58.200 -0.003 0.000 0.969 132 S CB -1.575 61.620 63.200 -0.007 0.000 0.936 132 S HN 1.664 nan 8.310 nan 0.000 0.530 133 V N 0.184 120.103 119.914 0.009 0.000 2.636 133 V HA -0.240 3.879 4.120 -0.000 0.000 0.258 133 V C 2.242 178.349 176.094 0.022 0.000 1.092 133 V CA 2.407 64.718 62.300 0.019 0.000 1.110 133 V CB -0.490 31.357 31.823 0.039 0.000 0.685 133 V HN 0.532 nan 8.190 nan 0.000 0.481 134 E N -0.535 119.677 120.200 0.020 0.000 2.427 134 E HA 0.104 4.453 4.350 -0.000 0.000 0.196 134 E C 0.745 177.353 176.600 0.013 0.000 1.028 134 E CA 0.099 56.510 56.400 0.018 0.000 0.864 134 E CB -0.059 29.650 29.700 0.016 0.000 0.813 134 E HN 0.552 nan 8.360 nan 0.000 0.514 135 L N -1.183 120.046 121.223 0.010 0.000 2.479 135 L HA 0.376 4.716 4.340 -0.000 0.000 0.249 135 L C 1.167 178.042 176.870 0.008 0.000 1.178 135 L CA 0.188 55.032 54.840 0.007 0.000 0.811 135 L CB 0.738 42.799 42.059 0.003 0.000 1.187 135 L HN 0.153 nan 8.230 nan 0.000 0.480 136 A N -0.337 122.487 122.820 0.007 0.000 1.708 136 A HA -0.131 4.189 4.320 -0.000 0.000 0.204 136 A C -1.572 176.017 177.584 0.008 0.000 0.603 136 A CA 0.428 52.470 52.037 0.008 0.000 1.269 136 A CB -2.726 16.282 19.000 0.013 0.000 1.398 136 A HN 0.617 nan 8.150 nan 0.000 0.707 137 P HA -0.049 nan 4.420 nan 0.000 0.217 137 P C 1.522 178.825 177.300 0.005 0.000 1.150 137 P CA 1.795 64.899 63.100 0.008 0.000 0.832 137 P CB -0.178 31.529 31.700 0.011 0.000 0.787 138 I N -0.203 120.370 120.570 0.005 0.000 2.252 138 I HA -0.100 4.070 4.170 -0.000 0.000 0.245 138 I C 2.251 178.369 176.117 0.002 0.000 1.102 138 I CA 1.257 62.559 61.300 0.003 0.000 1.385 138 I CB -2.335 35.667 38.000 0.003 0.000 1.064 138 I HN -0.111 nan 8.210 nan 0.000 0.414 139 A N 0.112 122.933 122.820 0.002 0.000 2.014 139 A HA 0.276 4.596 4.320 -0.000 0.000 0.218 139 A C 2.049 179.633 177.584 0.000 0.000 1.163 139 A CA 1.462 53.499 52.037 0.001 0.000 0.652 139 A CB -0.786 18.215 19.000 0.000 0.000 0.808 139 A HN 0.665 nan 8.150 nan 0.000 0.449 140 G N -1.570 107.230 108.800 0.001 0.000 2.144 140 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.218 140 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.218 140 G C 0.720 175.620 174.900 -0.000 0.000 0.988 140 G CA 0.319 45.419 45.100 -0.001 0.000 0.659 140 G HN 0.387 nan 8.290 nan 0.000 0.522 141 L N 0.409 121.633 121.223 0.002 0.000 2.217 141 L HA 0.236 4.576 4.340 -0.000 0.000 0.211 141 L C 1.446 178.320 176.870 0.006 0.000 1.107 141 L CA 2.123 56.965 54.840 0.004 0.000 0.783 141 L CB -0.280 41.782 42.059 0.004 0.000 0.919 141 L HN 0.791 nan 8.230 nan 0.000 0.442 142 S N -3.228 112.476 115.700 0.007 0.000 2.596 142 S HA 0.246 4.716 4.470 -0.000 0.000 0.270 142 S C -0.018 174.585 174.600 0.004 0.000 1.155 142 S CA -0.835 57.371 58.200 0.009 0.000 0.827 142 S CB 1.507 64.719 63.200 0.021 0.000 1.130 142 S HN 0.017 nan 8.310 nan 0.000 0.467 143 D N 0.636 121.035 120.400 -0.001 0.000 2.213 143 D HA 0.310 4.949 4.640 -0.000 0.000 0.205 143 D C 0.552 176.854 176.300 0.004 0.000 0.961 143 D CA 1.030 55.024 54.000 -0.009 0.000 0.853 143 D CB -0.001 40.779 40.800 -0.033 0.000 0.967 143 D HN 0.465 nan 8.370 nan 0.000 0.496 144 L N -0.271 120.963 121.223 0.018 0.000 2.397 144 L HA 0.540 4.880 4.340 -0.000 0.000 0.251 144 L C -0.721 176.180 176.870 0.053 0.000 1.064 144 L CA -1.173 53.691 54.840 0.040 0.000 0.859 144 L CB 2.660 44.757 42.059 0.063 0.000 1.468 144 L HN -0.169 nan 8.230 nan 0.000 0.411 145 I N -2.004 118.601 120.570 0.058 0.000 2.994 145 I HA 0.705 4.874 4.170 -0.000 0.000 0.306 145 I C -1.458 174.688 176.117 0.049 0.000 1.195 145 I CA -0.970 60.367 61.300 0.061 0.000 1.001 145 I CB 2.416 40.446 38.000 0.049 0.000 1.244 145 I HN 0.156 nan 8.210 nan 0.000 0.437 146 V N 3.105 123.057 119.914 0.063 0.000 2.376 146 V HA 0.581 4.701 4.120 -0.000 0.000 0.287 146 V C -0.904 175.242 176.094 0.087 0.000 1.015 146 V CA 0.131 62.441 62.300 0.018 0.000 0.834 146 V CB 1.150 32.987 31.823 0.025 0.000 1.001 146 V HN 0.874 nan 8.190 nan 0.000 0.428 147 D N 2.891 123.303 120.400 0.020 0.000 2.752 147 D HA 0.547 5.186 4.640 -0.000 0.000 0.313 147 D C -0.846 175.429 176.300 -0.042 0.000 1.225 147 D CA -0.522 53.532 54.000 0.091 0.000 0.976 147 D CB 1.927 42.789 40.800 0.103 0.000 1.443 147 D HN 0.322 nan 8.370 nan 0.000 0.515 148 I N 0.538 121.124 120.570 0.027 0.000 2.440 148 I HA 0.373 4.543 4.170 -0.000 0.000 0.294 148 I C 0.279 176.383 176.117 -0.020 0.000 0.995 148 I CA -0.200 61.077 61.300 -0.038 0.000 1.306 148 I CB 1.775 39.797 38.000 0.037 0.000 1.407 148 I HN 0.137 nan 8.210 nan 0.000 0.501 149 T N 4.134 118.657 114.554 -0.051 0.000 2.909 149 T HA 0.405 4.755 4.350 -0.000 0.000 0.299 149 T C 0.002 174.685 174.700 -0.029 0.000 1.073 149 T CA -0.376 61.704 62.100 -0.032 0.000 0.999 149 T CB 1.751 70.593 68.868 -0.043 0.000 1.098 149 T HN 0.753 nan 8.240 nan 0.000 0.477 150 E N 0.975 121.166 120.200 -0.014 0.000 3.312 150 E HA 0.114 4.463 4.350 -0.000 0.000 0.178 150 E C 1.614 178.208 176.600 -0.010 0.000 1.204 150 E CA 0.485 56.880 56.400 -0.009 0.000 1.335 150 E CB -0.243 29.459 29.700 0.003 0.000 1.680 150 E HN 0.742 nan 8.360 nan 0.000 0.503 151 T N -1.292 113.258 114.554 -0.006 0.000 2.697 151 T HA 0.224 4.574 4.350 -0.000 0.000 0.244 151 T C 1.583 176.278 174.700 -0.008 0.000 1.090 151 T CA 1.106 63.202 62.100 -0.006 0.000 1.255 151 T CB -0.236 68.631 68.868 -0.003 0.000 0.931 151 T HN 0.429 nan 8.240 nan 0.000 0.406 152 G N -0.387 108.409 108.800 -0.006 0.000 3.288 152 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.219 152 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.219 152 G C 1.030 175.929 174.900 -0.002 0.000 0.944 152 G CA 0.340 45.436 45.100 -0.006 0.000 0.854 152 G HN 0.358 nan 8.290 nan 0.000 0.632 153 R N 0.785 121.285 120.500 -0.000 0.000 2.080 153 R HA -0.081 4.258 4.340 -0.000 0.000 0.236 153 R C 2.379 178.681 176.300 0.003 0.000 1.137 153 R CA 2.360 58.461 56.100 0.001 0.000 0.943 153 R CB -0.848 29.454 30.300 0.002 0.000 0.846 153 R HN 0.332 nan 8.270 nan 0.000 0.431 154 T N 1.956 116.513 114.554 0.004 0.000 2.867 154 T HA -0.051 4.299 4.350 -0.000 0.000 0.268 154 T C 1.766 176.470 174.700 0.006 0.000 1.057 154 T CA 0.630 62.734 62.100 0.007 0.000 1.136 154 T CB 0.009 68.883 68.868 0.011 0.000 0.874 154 T HN 0.087 nan 8.240 nan 0.000 0.466 155 L N 0.704 121.929 121.223 0.004 0.000 2.109 155 L HA 0.051 4.391 4.340 -0.000 0.000 0.207 155 L C 2.388 179.260 176.870 0.003 0.000 1.086 155 L CA 1.635 56.477 54.840 0.003 0.000 0.760 155 L CB -0.716 41.342 42.059 -0.002 0.000 0.910 155 L HN 0.266 nan 8.230 nan 0.000 0.437 156 K N -0.302 120.099 120.400 0.002 0.000 2.211 156 K HA -0.075 4.245 4.320 -0.000 0.000 0.201 156 K C 1.749 178.351 176.600 0.003 0.000 1.052 156 K CA 0.142 56.430 56.287 0.003 0.000 0.973 156 K CB 0.172 32.673 32.500 0.002 0.000 0.766 156 K HN 0.252 nan 8.250 nan 0.000 0.466 157 E N 1.257 121.459 120.200 0.003 0.000 2.331 157 E HA -0.151 4.199 4.350 -0.000 0.000 0.199 157 E C 0.049 176.651 176.600 0.004 0.000 1.008 157 E CA 0.921 57.323 56.400 0.003 0.000 0.843 157 E CB 0.019 29.721 29.700 0.003 0.000 0.761 157 E HN 0.308 nan 8.360 nan 0.000 0.507 158 N N 0.662 119.365 118.700 0.005 0.000 2.338 158 N HA 0.091 4.831 4.740 -0.000 0.000 0.251 158 N C -1.095 174.418 175.510 0.005 0.000 1.199 158 N CA -0.182 52.871 53.050 0.005 0.000 0.879 158 N CB 0.639 39.130 38.487 0.006 0.000 1.159 158 N HN 0.021 nan 8.380 nan 0.000 0.514 159 N N 0.757 119.460 118.700 0.005 0.000 2.714 159 N HA -0.178 4.562 4.740 -0.000 0.000 0.252 159 N C -1.226 174.288 175.510 0.007 0.000 1.014 159 N CA 0.723 53.777 53.050 0.005 0.000 0.735 159 N CB -0.711 37.779 38.487 0.005 0.000 0.924 159 N HN 0.218 nan 8.380 nan 0.000 0.540 160 L N 0.374 121.601 121.223 0.007 0.000 2.342 160 L HA 0.469 4.809 4.340 -0.000 0.000 0.271 160 L C 0.443 177.318 176.870 0.008 0.000 1.008 160 L CA -0.582 54.263 54.840 0.009 0.000 0.818 160 L CB 1.595 43.659 42.059 0.009 0.000 1.296 160 L HN 0.103 nan 8.230 nan 0.000 0.427 161 E N 1.370 121.577 120.200 0.011 0.000 2.199 161 E HA 0.513 4.863 4.350 -0.000 0.000 0.269 161 E C -0.740 175.866 176.600 0.010 0.000 0.899 161 E CA -0.615 55.791 56.400 0.010 0.000 0.772 161 E CB 1.520 31.229 29.700 0.015 0.000 1.155 161 E HN 0.421 nan 8.360 nan 0.000 0.408 162 I N 5.316 125.887 120.570 0.002 0.000 2.618 162 I HA -0.070 4.100 4.170 -0.000 0.000 0.284 162 I C 0.706 176.829 176.117 0.011 0.000 1.146 162 I CA 0.581 61.878 61.300 -0.006 0.000 1.425 162 I CB 0.451 38.439 38.000 -0.019 0.000 1.383 162 I HN 0.632 nan 8.210 nan 0.000 0.562 163 L N 3.940 125.175 121.223 0.020 0.000 2.749 163 L HA 0.377 4.717 4.340 -0.000 0.000 0.242 163 L C -0.185 176.719 176.870 0.057 0.000 1.103 163 L CA 0.239 55.111 54.840 0.054 0.000 0.906 163 L CB 0.287 42.404 42.059 0.098 0.000 1.228 163 L HN 0.562 nan 8.230 nan 0.000 0.517 164 D N 0.144 120.550 120.400 0.010 0.000 2.878 164 D HA 0.066 4.705 4.640 -0.000 0.000 0.211 164 D C -1.327 174.919 176.300 -0.091 0.000 1.271 164 D CA -0.344 53.651 54.000 -0.007 0.000 0.845 164 D CB 1.988 42.825 40.800 0.062 0.000 1.679 164 D HN -0.122 nan 8.370 nan 0.000 0.536 165 E N 4.339 124.498 120.200 -0.069 0.000 2.105 165 E HA 0.179 4.529 4.350 -0.000 0.000 0.285 165 E C 0.725 177.252 176.600 -0.121 0.000 1.055 165 E CA -0.189 56.146 56.400 -0.108 0.000 0.843 165 E CB 0.771 30.433 29.700 -0.063 0.000 1.067 165 E HN 0.550 nan 8.360 nan 0.000 0.398 166 I N 4.988 125.410 120.570 -0.247 0.000 2.206 166 I HA -0.059 4.111 4.170 -0.000 0.000 0.239 166 I C 0.508 176.612 176.117 -0.021 0.000 1.078 166 I CA 0.872 62.047 61.300 -0.208 0.000 1.367 166 I CB 0.013 37.769 38.000 -0.407 0.000 1.078 166 I HN 0.428 nan 8.210 nan 0.000 0.413 167 F N -1.439 118.463 119.950 -0.079 0.000 2.719 167 F HA 0.579 5.105 4.527 -0.000 0.000 0.309 167 F C -0.925 174.841 175.800 -0.057 0.000 1.138 167 F CA -1.809 56.160 58.000 -0.051 0.000 0.943 167 F CB 0.621 39.597 39.000 -0.040 0.000 1.304 167 F HN -0.276 nan 8.300 nan 0.000 0.445 168 V N 3.155 123.194 119.914 0.208 0.000 2.743 168 V HA 0.767 4.887 4.120 -0.000 0.000 0.301 168 V C -0.261 175.963 176.094 0.215 0.000 1.057 168 V CA -0.708 61.654 62.300 0.104 0.000 1.006 168 V CB 1.411 33.259 31.823 0.042 0.000 1.024 168 V HN 0.917 nan 8.190 nan 0.000 0.473 169 I N 3.393 124.039 120.570 0.127 0.000 2.474 169 I HA 0.719 4.889 4.170 -0.000 0.000 0.294 169 I C -0.210 175.949 176.117 0.071 0.000 1.005 169 I CA -0.951 60.446 61.300 0.161 0.000 1.113 169 I CB 1.735 39.849 38.000 0.190 0.000 1.289 169 I HN 0.628 nan 8.210 nan 0.000 0.436 170 R N 3.023 123.563 120.500 0.066 0.000 2.919 170 R HA 0.637 4.977 4.340 -0.000 0.000 0.260 170 R C -0.786 175.533 176.300 0.032 0.000 1.067 170 R CA -0.910 55.175 56.100 -0.027 0.000 1.003 170 R CB 1.961 32.147 30.300 -0.190 0.000 1.192 170 R HN 0.599 nan 8.270 nan 0.000 0.488 171 T N 2.053 116.631 114.554 0.040 0.000 2.758 171 T HA 0.337 4.687 4.350 -0.000 0.000 0.285 171 T C -0.445 174.333 174.700 0.130 0.000 0.981 171 T CA -0.556 61.623 62.100 0.131 0.000 0.965 171 T CB 0.492 69.459 68.868 0.165 0.000 0.927 171 T HN 0.274 nan 8.240 nan 0.000 0.448 172 H N 1.201 120.396 119.070 0.209 0.000 2.472 172 H HA 0.460 5.015 4.556 -0.000 0.000 0.338 172 H C 0.069 175.427 175.328 0.050 0.000 1.133 172 H CA -0.603 55.500 56.048 0.092 0.000 1.216 172 H CB 2.025 31.789 29.762 0.003 0.000 1.497 172 H HN 0.461 nan 8.280 nan 0.000 0.500 173 V N 3.070 122.998 119.914 0.023 0.000 2.583 173 V HA 0.384 4.504 4.120 -0.000 0.000 0.287 173 V C 0.072 176.004 176.094 -0.270 0.000 1.051 173 V CA -0.387 61.799 62.300 -0.189 0.000 1.010 173 V CB 0.629 32.242 31.823 -0.349 0.000 0.988 173 V HN 0.523 nan 8.190 nan 0.000 0.478 174 V N 4.048 123.773 119.914 -0.315 0.000 2.914 174 V HA 0.923 5.043 4.120 -0.000 0.000 0.314 174 V C -0.533 175.413 176.094 -0.246 0.000 1.084 174 V CA -0.570 61.592 62.300 -0.229 0.000 0.963 174 V CB 1.680 33.407 31.823 -0.160 0.000 1.025 174 V HN 0.889 nan 8.190 nan 0.000 0.432 175 V N 2.140 121.956 119.914 -0.165 0.000 2.876 175 V HA 0.500 4.620 4.120 -0.000 0.000 0.312 175 V C -0.328 175.728 176.094 -0.063 0.000 1.085 175 V CA -0.652 61.553 62.300 -0.159 0.000 0.945 175 V CB 1.940 33.634 31.823 -0.215 0.000 1.017 175 V HN 1.077 nan 8.190 nan 0.000 0.428 176 N N 4.949 123.615 118.700 -0.056 0.000 2.405 176 N HA 0.245 4.985 4.740 -0.000 0.000 0.260 176 N C -1.654 173.882 175.510 0.043 0.000 1.152 176 N CA -1.624 51.424 53.050 -0.004 0.000 0.948 176 N CB 1.486 39.972 38.487 -0.002 0.000 1.111 176 N HN 0.245 nan 8.380 nan 0.000 0.485 177 P HA -0.236 nan 4.420 nan 0.000 0.217 177 P C 1.414 178.769 177.300 0.092 0.000 1.151 177 P CA 1.106 64.261 63.100 0.091 0.000 0.849 177 P CB 0.091 31.813 31.700 0.037 0.000 0.787 178 V N -0.960 118.987 119.914 0.055 0.000 2.453 178 V HA -0.162 3.957 4.120 -0.000 0.000 0.247 178 V C 2.069 178.199 176.094 0.061 0.000 1.048 178 V CA 2.468 64.797 62.300 0.048 0.000 1.049 178 V CB -1.646 30.193 31.823 0.026 0.000 0.672 178 V HN 0.192 nan 8.190 nan 0.000 0.457 179 S N -1.467 114.263 115.700 0.050 0.000 2.481 179 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 179 S C 1.913 176.548 174.600 0.058 0.000 0.996 179 S CA 1.116 59.335 58.200 0.033 0.000 0.942 179 S CB -0.916 62.280 63.200 -0.006 0.000 0.768 179 S HN 0.680 nan 8.310 nan 0.000 0.520 180 Y N 2.377 122.667 120.300 -0.017 0.000 2.315 180 Y HA 0.035 4.585 4.550 -0.000 0.000 0.288 180 Y C 2.386 178.282 175.900 -0.007 0.000 1.154 180 Y CA 0.856 58.948 58.100 -0.014 0.000 1.229 180 Y CB -0.168 38.281 38.460 -0.019 0.000 0.980 180 Y HN 0.231 nan 8.280 nan 0.000 0.540 181 R N -1.914 118.707 120.500 0.202 0.000 2.142 181 R HA 0.008 4.347 4.340 -0.000 0.000 0.204 181 R C 2.284 178.632 176.300 0.080 0.000 1.059 181 R CA 1.215 57.386 56.100 0.118 0.000 1.055 181 R CB -0.339 29.996 30.300 0.058 0.000 0.976 181 R HN 0.311 nan 8.270 nan 0.000 0.483 182 T N 0.387 114.977 114.554 0.061 0.000 2.867 182 T HA -0.088 4.262 4.350 -0.000 0.000 0.268 182 T C 1.016 175.736 174.700 0.033 0.000 1.057 182 T CA 1.014 63.137 62.100 0.038 0.000 1.136 182 T CB -0.024 68.860 68.868 0.028 0.000 0.874 182 T HN 0.194 nan 8.240 nan 0.000 0.466 183 K N 1.103 121.524 120.400 0.035 0.000 3.239 183 K HA 0.398 4.718 4.320 -0.000 0.000 0.204 183 K C 1.265 177.880 176.600 0.024 0.000 1.126 183 K CA -0.519 55.779 56.287 0.018 0.000 0.948 183 K CB 0.588 33.084 32.500 -0.007 0.000 0.818 183 K HN 0.318 nan 8.250 nan 0.000 0.480 184 R N 1.756 122.296 120.500 0.067 0.000 2.075 184 R HA -0.109 4.230 4.340 -0.000 0.000 0.232 184 R C 1.154 177.501 176.300 0.077 0.000 1.126 184 R CA 1.807 57.974 56.100 0.112 0.000 0.963 184 R CB -0.107 30.297 30.300 0.174 0.000 0.858 184 R HN 0.294 nan 8.270 nan 0.000 0.435 185 E N 0.570 120.805 120.200 0.059 0.000 2.070 185 E HA -0.236 4.114 4.350 -0.000 0.000 0.197 185 E C 2.056 178.683 176.600 0.044 0.000 1.004 185 E CA 1.951 58.380 56.400 0.049 0.000 0.805 185 E CB -0.090 29.632 29.700 0.037 0.000 0.744 185 E HN 0.525 nan 8.360 nan 0.000 0.451 186 E N 0.129 120.347 120.200 0.030 0.000 2.051 186 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 186 E C 2.224 178.847 176.600 0.039 0.000 0.991 186 E CA 1.026 57.443 56.400 0.028 0.000 0.799 186 E CB 0.086 29.786 29.700 -0.000 0.000 0.748 186 E HN 0.072 nan 8.360 nan 0.000 0.449 187 V N 0.685 120.592 119.914 -0.011 0.000 2.261 187 V HA -0.237 3.882 4.120 -0.000 0.000 0.246 187 V C 2.365 178.475 176.094 0.025 0.000 1.047 187 V CA 1.358 63.619 62.300 -0.065 0.000 1.015 187 V CB -0.304 31.360 31.823 -0.265 0.000 0.642 187 V HN 0.137 nan 8.190 nan 0.000 0.446 188 V N -0.625 119.311 119.914 0.037 0.000 2.287 188 V HA -0.273 3.847 4.120 -0.000 0.000 0.248 188 V C 2.610 178.757 176.094 0.088 0.000 1.053 188 V CA 2.395 64.749 62.300 0.090 0.000 1.027 188 V CB -0.741 31.153 31.823 0.118 0.000 0.646 188 V HN 0.525 nan 8.190 nan 0.000 0.447 189 S N -0.715 115.034 115.700 0.083 0.000 2.370 189 S HA -0.209 4.261 4.470 -0.000 0.000 0.226 189 S C 1.772 176.423 174.600 0.085 0.000 1.033 189 S CA 2.081 60.321 58.200 0.068 0.000 1.011 189 S CB -0.419 62.821 63.200 0.065 0.000 0.852 189 S HN 0.637 nan 8.310 nan 0.000 0.457 190 F N 2.005 121.953 119.950 -0.004 0.000 2.084 190 F HA -0.044 4.483 4.527 -0.000 0.000 0.296 190 F C 1.754 177.581 175.800 0.044 0.000 1.111 190 F CA 1.375 59.381 58.000 0.009 0.000 1.224 190 F CB -0.351 38.648 39.000 -0.001 0.000 0.991 190 F HN 0.099 nan 8.300 nan 0.000 0.471 191 L N 0.081 121.403 121.223 0.166 0.000 2.131 191 L HA -0.174 4.166 4.340 -0.000 0.000 0.210 191 L C 2.384 179.272 176.870 0.030 0.000 1.092 191 L CA 1.475 56.413 54.840 0.164 0.000 0.759 191 L CB -0.795 41.437 42.059 0.288 0.000 0.903 191 L HN 0.212 nan 8.230 nan 0.000 0.435 192 E N 0.317 120.505 120.200 -0.020 0.000 2.051 192 E HA -0.225 4.125 4.350 -0.000 0.000 0.192 192 E C 2.203 178.700 176.600 -0.171 0.000 0.991 192 E CA 1.254 57.606 56.400 -0.081 0.000 0.799 192 E CB 0.139 29.817 29.700 -0.038 0.000 0.748 192 E HN 0.372 nan 8.360 nan 0.000 0.449 193 K N 0.425 120.709 120.400 -0.194 0.000 2.025 193 K HA -0.083 4.237 4.320 -0.000 0.000 0.207 193 K C 2.229 178.627 176.600 -0.337 0.000 1.049 193 K CA 0.744 56.889 56.287 -0.237 0.000 0.933 193 K CB -0.156 32.222 32.500 -0.203 0.000 0.714 193 K HN 0.145 nan 8.250 nan 0.000 0.438 194 L N 1.251 122.203 121.223 -0.451 0.000 2.079 194 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 194 L C 2.540 179.161 176.870 -0.416 0.000 1.081 194 L CA 1.546 56.122 54.840 -0.440 0.000 0.752 194 L CB -0.168 41.611 42.059 -0.466 0.000 0.896 194 L HN 0.362 nan 8.230 nan 0.000 0.433 195 Q N -0.412 119.100 119.800 -0.480 0.000 2.172 195 Q HA -0.273 4.066 4.340 -0.000 0.000 0.200 195 Q C 1.945 177.655 176.000 -0.485 0.000 0.964 195 Q CA 1.560 56.930 55.803 -0.721 0.000 0.855 195 Q CB 0.170 28.343 28.738 -0.941 0.000 0.918 195 Q HN 0.466 nan 8.270 nan 0.000 0.444 196 E N -0.696 119.273 120.200 -0.386 0.000 2.051 196 E HA -0.177 4.173 4.350 -0.000 0.000 0.192 196 E C 1.831 178.137 176.600 -0.490 0.000 0.991 196 E CA 1.493 57.692 56.400 -0.336 0.000 0.799 196 E CB -0.003 29.546 29.700 -0.253 0.000 0.748 196 E HN 0.181 nan 8.360 nan 0.000 0.449 197 V N 0.747 120.295 119.914 -0.608 0.000 2.469 197 V HA -0.248 3.871 4.120 -0.000 0.000 0.251 197 V C 2.099 177.863 176.094 -0.550 0.000 1.064 197 V CA 1.687 63.476 62.300 -0.851 0.000 1.066 197 V CB -0.371 31.164 31.823 -0.479 0.000 0.667 197 V HN 0.363 nan 8.190 nan 0.000 0.461 198 I N -0.413 119.868 120.570 -0.480 0.000 3.251 198 I HA -0.080 4.090 4.170 -0.000 0.000 0.277 198 I C 1.890 177.908 176.117 -0.165 0.000 1.268 198 I CA 0.922 62.023 61.300 -0.333 0.000 1.449 198 I CB -0.160 37.603 38.000 -0.395 0.000 1.083 198 I HN 0.380 nan 8.210 nan 0.000 0.464 199 E N -0.381 119.702 120.200 -0.195 0.000 2.481 199 E HA -0.032 4.318 4.350 -0.000 0.000 0.198 199 E C 1.398 177.998 176.600 0.001 0.000 1.027 199 E CA 0.074 56.418 56.400 -0.093 0.000 0.900 199 E CB 0.081 29.712 29.700 -0.115 0.000 0.993 199 E HN 0.700 nan 8.360 nan 0.000 0.482 200 H N -0.894 118.148 119.070 -0.047 0.000 2.654 200 H HA 0.150 4.706 4.556 -0.000 0.000 0.264 200 H C 0.548 175.878 175.328 0.004 0.000 0.954 200 H CA -0.068 55.966 56.048 -0.023 0.000 1.199 200 H CB 0.419 30.165 29.762 -0.027 0.000 1.446 200 H HN -0.051 nan 8.280 nan 0.000 0.516 201 D N 1.075 121.655 120.400 0.300 0.000 2.317 201 D HA -0.016 4.623 4.640 -0.000 0.000 0.211 201 D C 0.183 176.545 176.300 0.103 0.000 0.966 201 D CA 0.621 54.731 54.000 0.183 0.000 0.876 201 D CB 0.236 41.165 40.800 0.216 0.000 0.927 201 D HN 0.266 nan 8.370 nan 0.000 0.519 202 S N -0.114 115.635 115.700 0.082 0.000 4.064 202 S HA -0.202 4.268 4.470 -0.000 0.000 0.405 202 S C 0.028 174.650 174.600 0.037 0.000 0.923 202 S CA 0.036 58.263 58.200 0.044 0.000 1.172 202 S CB -1.926 61.296 63.200 0.036 0.000 0.833 202 S HN 0.448 nan 8.310 nan 0.000 0.528 203 N N 0.707 119.426 118.700 0.032 0.000 2.646 203 N HA 0.494 5.234 4.740 -0.000 0.000 0.303 203 N C -0.361 175.155 175.510 0.010 0.000 1.921 203 N CA 0.772 53.840 53.050 0.031 0.000 0.872 203 N CB 0.502 39.025 38.487 0.060 0.000 1.327 203 N HN 0.794 nan 8.380 nan 0.000 0.492 204 E N 0.000 120.192 120.200 -0.013 0.000 2.725 204 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 204 E CA 0.000 nan 56.400 nan 0.000 0.976 204 E CB 0.000 nan 29.700 nan 0.000 0.812 204 E HN 0.000 nan 8.360 nan 0.000 0.440