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 3a35_1_B DATA FIRST_RESID 1 DATA SEQUENCE MFKGIVQGAG IIKKISKNDD TQRHGITFPK DILESVEKGT VMLVNGCSLT DATA SEQUENCE VVRISGDVVY FDIDQAINTT TFRELEVGNK VNLEVRPEFG SLLGKGALTG DATA SEQUENCE NIKGVATVDN ITEEEDRLKV YIKIPKDLIE NILSEDHIGI NGVSHSIEEI DATA SEQUENCE SDDIIFINYP KNLSITTNLG TLEKGSDVNV ETLN 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 0.000 176.057 176.300 -0.404 0.000 1.140 1 M CA 0.000 55.193 55.300 -0.179 0.000 0.988 1 M CB 0.000 32.550 32.600 -0.084 0.000 1.302 2 F N 0.025 119.972 119.950 -0.005 0.000 2.603 2 F HA 0.489 5.053 4.527 0.061 0.000 0.317 2 F C 0.968 176.766 175.800 -0.002 0.000 1.066 2 F CA -0.720 57.285 58.000 0.008 0.000 0.941 2 F CB 1.714 40.725 39.000 0.017 0.000 1.291 2 F HN 0.482 nan 8.300 nan 0.000 0.472 3 K N 0.958 121.471 120.400 0.188 0.000 2.155 3 K HA 0.149 4.499 4.320 0.051 0.000 0.203 3 K C 1.082 177.746 176.600 0.106 0.000 1.052 3 K CA 0.854 57.203 56.287 0.103 0.000 0.948 3 K CB -0.141 32.404 32.500 0.076 0.000 0.728 3 K HN 0.977 nan 8.250 nan 0.000 0.448 4 G N 2.007 110.882 108.800 0.125 0.000 2.182 4 G HA2 -0.241 3.750 3.960 0.051 0.000 0.248 4 G HA3 -0.241 3.750 3.960 0.051 0.000 0.248 4 G C -0.090 174.852 174.900 0.070 0.000 1.042 4 G CA -0.162 44.987 45.100 0.082 0.000 0.775 4 G HN 0.241 nan 8.290 nan 0.000 0.501 5 I N 0.935 121.545 120.570 0.067 0.000 2.354 5 I HA 0.283 4.484 4.170 0.051 0.000 0.286 5 I C 0.774 176.908 176.117 0.028 0.000 1.007 5 I CA -1.097 60.233 61.300 0.049 0.000 1.167 5 I CB 1.675 39.704 38.000 0.049 0.000 1.320 5 I HN -0.105 nan 8.210 nan 0.000 0.458 6 V N 7.190 127.104 119.914 0.000 0.000 2.585 6 V HA -0.024 4.126 4.120 0.051 0.000 0.296 6 V C 1.058 177.137 176.094 -0.026 0.000 1.035 6 V CA 0.435 62.717 62.300 -0.030 0.000 1.084 6 V CB 0.999 32.785 31.823 -0.063 0.000 0.953 6 V HN 0.808 nan 8.190 nan 0.000 0.483 7 Q N 2.855 122.636 119.800 -0.032 0.000 2.376 7 Q HA 0.346 4.716 4.340 0.051 0.000 0.206 7 Q C 0.863 176.833 176.000 -0.050 0.000 0.921 7 Q CA 0.683 56.471 55.803 -0.025 0.000 0.911 7 Q CB 0.888 29.622 28.738 -0.005 0.000 1.032 7 Q HN 0.979 nan 8.270 nan 0.000 0.510 8 G N -0.384 108.364 108.800 -0.088 0.000 2.451 8 G HA2 0.553 4.544 3.960 0.051 0.000 0.292 8 G HA3 0.553 4.544 3.960 0.051 0.000 0.292 8 G C -2.018 172.796 174.900 -0.142 0.000 1.427 8 G CA -0.360 44.678 45.100 -0.103 0.000 0.792 8 G HN 0.065 nan 8.290 nan 0.000 0.498 9 A N -0.711 122.034 122.820 -0.125 0.000 2.304 9 A HA 0.903 5.253 4.320 0.051 0.000 0.323 9 A C 0.518 178.021 177.584 -0.136 0.000 1.195 9 A CA 0.186 52.150 52.037 -0.121 0.000 0.826 9 A CB 1.226 20.178 19.000 -0.079 0.000 1.184 9 A HN 1.885 nan 8.150 nan 0.000 0.496 10 G N 0.817 109.527 108.800 -0.149 0.000 2.434 10 G HA2 0.575 4.565 3.960 0.051 0.000 0.330 10 G HA3 0.575 4.565 3.960 0.051 0.000 0.330 10 G C -0.573 174.334 174.900 0.012 0.000 1.155 10 G CA -0.484 44.569 45.100 -0.079 0.000 0.917 10 G HN 0.548 nan 8.290 nan 0.000 0.493 11 I N 1.646 122.252 120.570 0.061 0.000 2.389 11 I HA 0.249 4.450 4.170 0.051 0.000 0.288 11 I C 0.278 176.439 176.117 0.074 0.000 0.999 11 I CA -0.643 60.687 61.300 0.051 0.000 1.129 11 I CB 1.674 39.694 38.000 0.033 0.000 1.288 11 I HN 0.345 nan 8.210 nan 0.000 0.444 12 I N 6.335 126.951 120.570 0.077 0.000 2.752 12 I HA -0.093 4.108 4.170 0.051 0.000 0.286 12 I C 1.468 177.605 176.117 0.032 0.000 1.180 12 I CA 0.515 61.863 61.300 0.080 0.000 1.404 12 I CB 0.341 38.397 38.000 0.093 0.000 1.389 12 I HN 0.646 nan 8.210 nan 0.000 0.549 13 K N 5.524 125.931 120.400 0.011 0.000 2.308 13 K HA 0.153 4.503 4.320 0.051 0.000 0.197 13 K C 0.416 177.012 176.600 -0.007 0.000 1.049 13 K CA 0.522 56.806 56.287 -0.005 0.000 0.991 13 K CB 0.496 32.983 32.500 -0.022 0.000 0.836 13 K HN 0.512 nan 8.250 nan 0.000 0.500 14 K N 0.486 120.876 120.400 -0.017 0.000 2.557 14 K HA 0.355 4.706 4.320 0.051 0.000 0.261 14 K C -1.813 174.756 176.600 -0.052 0.000 0.932 14 K CA -0.553 55.735 56.287 0.001 0.000 0.829 14 K CB 1.501 34.051 32.500 0.083 0.000 1.358 14 K HN -0.078 nan 8.250 nan 0.000 0.430 15 I N 2.336 122.855 120.570 -0.085 0.000 2.468 15 I HA 0.252 4.453 4.170 0.051 0.000 0.285 15 I C -0.887 175.203 176.117 -0.044 0.000 1.039 15 I CA -0.693 60.497 61.300 -0.183 0.000 1.074 15 I CB 2.226 40.032 38.000 -0.322 0.000 1.228 15 I HN 0.415 nan 8.210 nan 0.000 0.436 16 S N 5.878 121.588 115.700 0.016 0.000 2.498 16 S HA 0.478 4.978 4.470 0.051 0.000 0.317 16 S C -0.547 174.083 174.600 0.049 0.000 1.090 16 S CA -0.794 57.427 58.200 0.035 0.000 1.089 16 S CB 1.292 64.520 63.200 0.047 0.000 0.997 16 S HN 0.411 nan 8.310 nan 0.000 0.470 17 K N 3.165 123.588 120.400 0.038 0.000 2.307 17 K HA 0.470 4.820 4.320 0.051 0.000 0.263 17 K C -0.692 175.930 176.600 0.037 0.000 0.973 17 K CA -0.655 55.662 56.287 0.049 0.000 0.846 17 K CB 0.933 33.459 32.500 0.044 0.000 1.100 17 K HN 0.558 nan 8.250 nan 0.000 0.438 18 N N 3.398 122.122 118.700 0.040 0.000 4.961 18 N HA -0.034 4.736 4.740 0.051 0.000 0.150 18 N C -1.620 173.907 175.510 0.028 0.000 1.269 18 N CA 0.192 53.258 53.050 0.028 0.000 0.971 18 N CB 0.623 39.121 38.487 0.019 0.000 1.663 18 N HN 0.587 nan 8.380 nan 0.000 0.929 19 D N 0.246 120.663 120.400 0.029 0.000 3.054 19 D HA 0.056 4.726 4.640 0.051 0.000 0.209 19 D C 0.167 176.486 176.300 0.032 0.000 1.527 19 D CA 0.521 54.537 54.000 0.026 0.000 1.427 19 D CB -0.255 40.557 40.800 0.020 0.000 1.059 19 D HN 0.472 nan 8.370 nan 0.000 0.243 20 D N 0.306 120.724 120.400 0.031 0.000 2.676 20 D HA 0.240 4.911 4.640 0.051 0.000 0.239 20 D C -0.444 175.881 176.300 0.041 0.000 1.213 20 D CA 0.008 54.029 54.000 0.036 0.000 0.835 20 D CB 0.036 40.853 40.800 0.029 0.000 1.009 20 D HN -0.098 nan 8.370 nan 0.000 0.479 21 T N -0.031 114.550 114.554 0.046 0.000 2.903 21 T HA 0.435 4.816 4.350 0.051 0.000 0.299 21 T C -1.051 173.694 174.700 0.075 0.000 1.093 21 T CA -0.737 61.393 62.100 0.049 0.000 1.002 21 T CB 2.257 71.146 68.868 0.035 0.000 1.127 21 T HN -0.014 nan 8.240 nan 0.000 0.488 22 Q N 1.200 121.061 119.800 0.101 0.000 2.359 22 Q HA 0.498 4.869 4.340 0.051 0.000 0.274 22 Q C -0.983 175.143 176.000 0.209 0.000 1.074 22 Q CA -0.868 55.037 55.803 0.169 0.000 0.810 22 Q CB 3.162 32.075 28.738 0.292 0.000 1.342 22 Q HN 0.411 nan 8.270 nan 0.000 0.427 23 R N 1.648 122.274 120.500 0.210 0.000 2.295 23 R HA 0.385 4.755 4.340 0.051 0.000 0.324 23 R C -1.291 175.214 176.300 0.341 0.000 0.968 23 R CA -0.415 55.834 56.100 0.247 0.000 0.837 23 R CB 0.631 31.027 30.300 0.159 0.000 1.133 23 R HN 0.578 nan 8.270 nan 0.000 0.450 24 H N 1.617 120.787 119.070 0.166 0.000 2.476 24 H HA 0.364 4.951 4.556 0.051 0.000 0.328 24 H C 0.019 175.426 175.328 0.132 0.000 1.073 24 H CA -0.396 55.750 56.048 0.163 0.000 1.229 24 H CB 2.145 32.003 29.762 0.159 0.000 1.432 24 H HN 0.828 nan 8.280 nan 0.000 0.477 25 G N 3.367 112.189 108.800 0.036 0.000 2.335 25 G HA2 0.526 4.516 3.960 0.051 0.000 0.314 25 G HA3 0.526 4.516 3.960 0.051 0.000 0.314 25 G C -0.577 174.208 174.900 -0.192 0.000 1.129 25 G CA -0.498 44.307 45.100 -0.492 0.000 0.912 25 G HN 0.583 nan 8.290 nan 0.000 0.443 26 I N 1.707 122.206 120.570 -0.119 0.000 2.436 26 I HA 0.219 4.419 4.170 0.051 0.000 0.289 26 I C 0.180 176.397 176.117 0.167 0.000 1.010 26 I CA -0.652 60.734 61.300 0.143 0.000 1.098 26 I CB 2.348 40.603 38.000 0.425 0.000 1.266 26 I HN 0.261 nan 8.210 nan 0.000 0.434 27 T N 6.049 120.694 114.554 0.152 0.000 2.834 27 T HA 0.295 4.676 4.350 0.051 0.000 0.298 27 T C -0.417 174.498 174.700 0.358 0.000 0.966 27 T CA 0.264 62.464 62.100 0.167 0.000 1.141 27 T CB -0.065 68.855 68.868 0.087 0.000 0.905 27 T HN 0.081 nan 8.240 nan 0.000 0.535 28 F N 4.471 124.428 119.950 0.011 0.000 2.450 28 F HA 0.464 5.020 4.527 0.049 0.000 0.332 28 F C -1.798 174.014 175.800 0.020 0.000 1.093 28 F CA -2.976 55.041 58.000 0.028 0.000 1.003 28 F CB 0.850 39.874 39.000 0.040 0.000 1.151 28 F HN 0.345 nan 8.300 nan 0.000 0.474 29 P HA 0.081 nan 4.420 nan 0.000 0.270 29 P C 0.504 177.876 177.300 0.120 0.000 1.223 29 P CA -0.293 62.854 63.100 0.078 0.000 0.785 29 P CB 0.855 32.562 31.700 0.010 0.000 0.923 30 K N 2.147 122.598 120.400 0.084 0.000 2.026 30 K HA -0.188 4.163 4.320 0.051 0.000 0.208 30 K C 1.404 178.055 176.600 0.085 0.000 1.048 30 K CA 2.241 58.577 56.287 0.082 0.000 0.929 30 K CB -1.097 31.435 32.500 0.053 0.000 0.713 30 K HN 0.558 nan 8.250 nan 0.000 0.439 31 D N 0.338 120.778 120.400 0.067 0.000 2.104 31 D HA -0.212 4.459 4.640 0.051 0.000 0.194 31 D C 2.009 178.364 176.300 0.092 0.000 0.994 31 D CA 1.722 55.760 54.000 0.064 0.000 0.830 31 D CB -0.595 40.231 40.800 0.043 0.000 0.959 31 D HN 0.425 nan 8.370 nan 0.000 0.452 32 I N -0.260 120.374 120.570 0.107 0.000 2.353 32 I HA -0.145 4.055 4.170 0.051 0.000 0.248 32 I C 2.494 178.786 176.117 0.292 0.000 1.119 32 I CA 0.276 61.668 61.300 0.153 0.000 1.417 32 I CB -0.194 37.830 38.000 0.039 0.000 1.078 32 I HN -0.004 nan 8.210 nan 0.000 0.421 33 L N 1.124 122.538 121.223 0.319 0.000 2.013 33 L HA -0.242 4.128 4.340 0.051 0.000 0.212 33 L C 2.413 179.361 176.870 0.129 0.000 1.073 33 L CA 2.008 56.992 54.840 0.239 0.000 0.753 33 L CB -0.643 41.517 42.059 0.167 0.000 0.890 33 L HN 0.179 nan 8.230 nan 0.000 0.432 34 E N -0.497 119.766 120.200 0.104 0.000 2.338 34 E HA -0.109 4.272 4.350 0.051 0.000 0.197 34 E C 2.148 178.791 176.600 0.072 0.000 1.007 34 E CA 1.046 57.488 56.400 0.069 0.000 0.849 34 E CB -0.296 29.437 29.700 0.054 0.000 0.774 34 E HN 0.761 nan 8.360 nan 0.000 0.506 35 S N -0.205 115.556 115.700 0.100 0.000 2.575 35 S HA 0.092 4.592 4.470 0.051 0.000 0.215 35 S C 0.920 175.586 174.600 0.110 0.000 0.966 35 S CA -0.068 58.190 58.200 0.098 0.000 0.911 35 S CB -0.268 62.999 63.200 0.111 0.000 0.780 35 S HN 0.059 nan 8.310 nan 0.000 0.514 36 V N -1.054 118.928 119.914 0.112 0.000 3.126 36 V HA 0.899 5.049 4.120 0.051 0.000 0.314 36 V C -0.976 175.139 176.094 0.034 0.000 1.138 36 V CA -1.041 61.318 62.300 0.099 0.000 1.034 36 V CB 1.890 33.802 31.823 0.150 0.000 1.075 36 V HN 0.541 nan 8.190 nan 0.000 0.442 37 E N 0.314 120.525 120.200 0.019 0.000 2.460 37 E HA 0.479 4.859 4.350 0.051 0.000 0.277 37 E C -1.383 175.197 176.600 -0.033 0.000 1.010 37 E CA -1.289 55.103 56.400 -0.014 0.000 0.838 37 E CB 1.853 31.552 29.700 -0.002 0.000 1.448 37 E HN 0.603 nan 8.360 nan 0.000 0.462 38 K N -0.217 120.156 120.400 -0.046 0.000 2.489 38 K HA 0.238 4.589 4.320 0.051 0.000 0.278 38 K C 0.761 177.348 176.600 -0.022 0.000 1.000 38 K CA 1.546 57.801 56.287 -0.053 0.000 1.012 38 K CB 0.374 32.844 32.500 -0.050 0.000 0.903 38 K HN 0.853 nan 8.250 nan 0.000 0.485 39 G N 2.018 110.809 108.800 -0.015 0.000 2.225 39 G HA2 -0.267 3.724 3.960 0.051 0.000 0.254 39 G HA3 -0.267 3.724 3.960 0.051 0.000 0.254 39 G C 0.293 175.225 174.900 0.053 0.000 0.988 39 G CA 0.226 45.336 45.100 0.017 0.000 0.625 39 G HN 0.598 nan 8.290 nan 0.000 0.527 40 T N 1.181 115.772 114.554 0.062 0.000 2.928 40 T HA 0.406 4.787 4.350 0.051 0.000 0.305 40 T C 0.418 175.225 174.700 0.178 0.000 1.035 40 T CA 0.385 62.555 62.100 0.116 0.000 1.145 40 T CB 2.003 70.951 68.868 0.133 0.000 0.963 40 T HN 0.496 nan 8.240 nan 0.000 0.545 41 V N 6.327 126.359 119.914 0.198 0.000 2.347 41 V HA 0.566 4.716 4.120 0.051 0.000 0.280 41 V C 0.198 176.498 176.094 0.343 0.000 1.021 41 V CA -0.504 61.943 62.300 0.244 0.000 0.847 41 V CB 0.626 32.574 31.823 0.208 0.000 0.990 41 V HN 0.903 nan 8.190 nan 0.000 0.444 42 M N 4.644 124.419 119.600 0.292 0.000 2.744 42 M HA 0.726 5.236 4.480 0.051 0.000 0.283 42 M C -1.708 174.522 176.300 -0.116 0.000 1.275 42 M CA -0.968 54.477 55.300 0.241 0.000 0.796 42 M CB 2.335 35.102 32.600 0.279 0.000 1.739 42 M HN 0.171 nan 8.290 nan 0.000 0.454 43 L N 2.035 123.037 121.223 -0.369 0.000 2.275 43 L HA 0.640 5.010 4.340 0.051 0.000 0.288 43 L C -1.097 175.621 176.870 -0.254 0.000 1.046 43 L CA -1.046 53.533 54.840 -0.435 0.000 0.805 43 L CB 1.652 43.331 42.059 -0.633 0.000 1.193 43 L HN 0.483 nan 8.230 nan 0.000 0.426 44 V N 3.541 123.325 119.914 -0.216 0.000 2.350 44 V HA 0.269 4.420 4.120 0.051 0.000 0.285 44 V C 0.124 176.197 176.094 -0.034 0.000 1.014 44 V CA -0.655 61.561 62.300 -0.141 0.000 0.831 44 V CB 1.124 32.803 31.823 -0.239 0.000 1.000 44 V HN 0.869 nan 8.190 nan 0.000 0.433 45 N N 4.125 122.758 118.700 -0.112 0.000 2.721 45 N HA -0.222 4.548 4.740 0.051 0.000 0.249 45 N C 1.253 176.677 175.510 -0.143 0.000 1.072 45 N CA 1.687 54.640 53.050 -0.162 0.000 0.710 45 N CB -1.047 37.268 38.487 -0.287 0.000 0.993 45 N HN 1.497 nan 8.380 nan 0.000 0.547 46 G N -1.659 107.054 108.800 -0.144 0.000 2.179 46 G HA2 -0.342 3.649 3.960 0.051 0.000 0.260 46 G HA3 -0.342 3.649 3.960 0.051 0.000 0.260 46 G C 0.397 175.213 174.900 -0.140 0.000 0.977 46 G CA 0.520 45.532 45.100 -0.146 0.000 0.641 46 G HN 0.886 nan 8.290 nan 0.000 0.533 47 C N 2.005 121.250 119.300 -0.092 0.000 2.295 47 C HA 0.748 5.238 4.460 0.051 0.000 0.331 47 C C 1.136 176.063 174.990 -0.106 0.000 1.280 47 C CA 0.029 59.029 59.018 -0.030 0.000 1.746 47 C CB 0.469 28.297 27.740 0.146 0.000 2.328 47 C HN 0.540 nan 8.230 nan 0.000 0.521 48 S N 5.779 121.423 115.700 -0.094 0.000 2.498 48 S HA 0.436 4.937 4.470 0.051 0.000 0.281 48 S C -0.364 174.217 174.600 -0.033 0.000 1.265 48 S CA 0.107 58.269 58.200 -0.063 0.000 1.071 48 S CB -0.145 63.079 63.200 0.039 0.000 0.894 48 S HN 0.641 nan 8.310 nan 0.000 0.491 49 L N 2.603 123.806 121.223 -0.034 0.000 2.376 49 L HA 0.530 4.901 4.340 0.051 0.000 0.258 49 L C -0.216 176.790 176.870 0.227 0.000 1.013 49 L CA -0.838 54.009 54.840 0.012 0.000 0.822 49 L CB 2.481 44.403 42.059 -0.227 0.000 1.388 49 L HN 0.373 nan 8.230 nan 0.000 0.413 50 T N 0.968 115.691 114.554 0.282 0.000 2.771 50 T HA 0.368 4.748 4.350 0.051 0.000 0.281 50 T C -0.128 174.687 174.700 0.190 0.000 0.982 50 T CA -0.450 61.793 62.100 0.239 0.000 0.978 50 T CB 1.732 70.672 68.868 0.119 0.000 0.930 50 T HN 0.187 nan 8.240 nan 0.000 0.447 51 V N 4.727 124.674 119.914 0.056 0.000 2.485 51 V HA 0.019 4.170 4.120 0.051 0.000 0.287 51 V C 1.596 177.566 176.094 -0.206 0.000 1.022 51 V CA 0.257 62.355 62.300 -0.337 0.000 1.067 51 V CB 0.534 32.201 31.823 -0.261 0.000 0.967 51 V HN 0.896 nan 8.190 nan 0.000 0.479 52 V N 2.357 122.126 119.914 -0.243 0.000 3.431 52 V HA 0.419 4.570 4.120 0.051 0.000 0.253 52 V C 0.720 176.740 176.094 -0.123 0.000 1.184 52 V CA 0.425 62.650 62.300 -0.125 0.000 1.104 52 V CB -0.227 31.547 31.823 -0.081 0.000 0.799 52 V HN 0.823 nan 8.190 nan 0.000 0.462 53 R N -0.561 119.858 120.500 -0.135 0.000 2.664 53 R HA 0.682 5.053 4.340 0.051 0.000 0.266 53 R C -2.310 173.976 176.300 -0.025 0.000 1.046 53 R CA -0.739 55.308 56.100 -0.088 0.000 0.885 53 R CB 2.206 32.406 30.300 -0.166 0.000 1.254 53 R HN 0.299 nan 8.270 nan 0.000 0.465 54 I N 1.238 121.798 120.570 -0.017 0.000 2.569 54 I HA 0.306 4.506 4.170 0.051 0.000 0.290 54 I C -0.899 175.234 176.117 0.027 0.000 1.088 54 I CA -0.659 60.626 61.300 -0.026 0.000 1.047 54 I CB 2.332 40.270 38.000 -0.103 0.000 1.237 54 I HN 0.464 nan 8.210 nan 0.000 0.421 55 S N 4.066 119.808 115.700 0.070 0.000 2.779 55 S HA 0.725 5.226 4.470 0.051 0.000 0.293 55 S C 0.230 174.846 174.600 0.026 0.000 1.150 55 S CA 0.368 58.602 58.200 0.056 0.000 1.057 55 S CB 1.010 64.279 63.200 0.115 0.000 1.021 55 S HN 1.174 nan 8.310 nan 0.000 0.485 56 G N 5.073 113.877 108.800 0.006 0.000 2.622 56 G HA2 -0.330 3.661 3.960 0.051 0.000 0.307 56 G HA3 -0.330 3.661 3.960 0.051 0.000 0.307 56 G C 0.188 175.078 174.900 -0.016 0.000 1.226 56 G CA 0.844 45.944 45.100 0.001 0.000 0.997 56 G HN 0.998 nan 8.290 nan 0.000 0.551 57 D N 0.323 120.718 120.400 -0.008 0.000 2.342 57 D HA 0.318 4.988 4.640 0.051 0.000 0.221 57 D C 0.747 177.015 176.300 -0.054 0.000 1.101 57 D CA 0.284 54.280 54.000 -0.007 0.000 0.837 57 D CB 0.072 40.898 40.800 0.042 0.000 0.938 57 D HN 0.527 nan 8.370 nan 0.000 0.508 58 V N 0.994 120.845 119.914 -0.105 0.000 2.383 58 V HA 0.307 4.458 4.120 0.051 0.000 0.275 58 V C 0.107 175.971 176.094 -0.384 0.000 1.036 58 V CA -0.869 61.287 62.300 -0.239 0.000 0.889 58 V CB 1.772 33.446 31.823 -0.249 0.000 0.985 58 V HN -0.032 nan 8.190 nan 0.000 0.459 59 V N 5.936 125.517 119.914 -0.555 0.000 2.417 59 V HA 0.475 4.625 4.120 0.051 0.000 0.291 59 V C -0.812 174.908 176.094 -0.625 0.000 1.024 59 V CA -0.729 61.170 62.300 -0.668 0.000 0.861 59 V CB 1.268 32.371 31.823 -1.200 0.000 0.985 59 V HN 0.719 nan 8.190 nan 0.000 0.436 60 Y N 4.054 124.055 120.300 -0.498 0.000 2.420 60 Y HA 0.742 5.322 4.550 0.050 0.000 0.334 60 Y C -0.396 175.095 175.900 -0.682 0.000 1.094 60 Y CA -0.619 57.267 58.100 -0.357 0.000 1.126 60 Y CB 1.850 40.189 38.460 -0.201 0.000 1.217 60 Y HN 0.508 nan 8.280 nan 0.000 0.462 61 F N 0.989 121.014 119.950 0.126 0.000 2.569 61 F HA 0.319 4.876 4.527 0.049 0.000 0.312 61 F C -0.714 175.087 175.800 0.000 0.000 1.109 61 F CA -1.264 56.741 58.000 0.009 0.000 0.919 61 F CB 1.597 40.534 39.000 -0.105 0.000 1.211 61 F HN 0.353 nan 8.300 nan 0.000 0.446 62 D N 3.754 124.231 120.400 0.128 0.000 2.274 62 D HA 0.337 5.007 4.640 0.051 0.000 0.239 62 D C -0.333 175.963 176.300 -0.007 0.000 1.104 62 D CA -0.057 53.980 54.000 0.061 0.000 0.840 62 D CB 1.557 42.379 40.800 0.036 0.000 1.100 62 D HN 0.169 nan 8.370 nan 0.000 0.477 63 I N 3.369 123.905 120.570 -0.058 0.000 2.297 63 I HA 0.139 4.339 4.170 0.051 0.000 0.291 63 I C 0.555 176.649 176.117 -0.038 0.000 1.033 63 I CA -0.300 60.911 61.300 -0.148 0.000 1.253 63 I CB 0.880 38.703 38.000 -0.296 0.000 1.396 63 I HN 0.356 nan 8.210 nan 0.000 0.476 64 D N 3.605 123.989 120.400 -0.027 0.000 2.900 64 D HA -0.084 4.586 4.640 0.051 0.000 0.175 64 D C 1.356 177.661 176.300 0.008 0.000 1.476 64 D CA -0.131 53.871 54.000 0.004 0.000 1.488 64 D CB -0.167 40.639 40.800 0.010 0.000 1.426 64 D HN 0.348 nan 8.370 nan 0.000 0.295 65 Q N 0.686 120.490 119.800 0.006 0.000 2.112 65 Q HA -0.140 4.230 4.340 0.051 0.000 0.206 65 Q C 1.723 177.734 176.000 0.018 0.000 0.987 65 Q CA 2.273 58.084 55.803 0.013 0.000 0.858 65 Q CB -0.268 28.478 28.738 0.014 0.000 0.905 65 Q HN 0.384 nan 8.270 nan 0.000 0.420 66 A N -0.184 122.643 122.820 0.011 0.000 2.238 66 A HA 0.009 4.359 4.320 0.051 0.000 0.208 66 A C 1.709 179.331 177.584 0.063 0.000 1.177 66 A CA 0.107 52.166 52.037 0.038 0.000 0.804 66 A CB -0.299 18.720 19.000 0.032 0.000 0.823 66 A HN 0.511 nan 8.150 nan 0.000 0.482 67 I N 0.923 121.522 120.570 0.048 0.000 2.264 67 I HA -0.272 3.928 4.170 0.051 0.000 0.248 67 I C 1.216 177.375 176.117 0.069 0.000 1.111 67 I CA 1.976 63.317 61.300 0.069 0.000 1.382 67 I CB -0.191 37.842 38.000 0.055 0.000 1.060 67 I HN 0.475 nan 8.210 nan 0.000 0.418 68 N N -1.496 117.234 118.700 0.050 0.000 2.280 68 N HA 0.045 4.816 4.740 0.051 0.000 0.192 68 N C 0.600 176.131 175.510 0.036 0.000 1.109 68 N CA 0.802 53.877 53.050 0.041 0.000 0.855 68 N CB 0.148 38.654 38.487 0.031 0.000 0.974 68 N HN 0.390 nan 8.380 nan 0.000 0.482 69 T N -3.465 111.114 114.554 0.042 0.000 3.145 69 T HA 0.197 4.577 4.350 0.051 0.000 0.281 69 T C 0.429 175.146 174.700 0.028 0.000 1.003 69 T CA -0.298 61.821 62.100 0.031 0.000 0.901 69 T CB -0.164 68.721 68.868 0.029 0.000 1.112 69 T HN 0.161 nan 8.240 nan 0.000 0.535 70 T N -1.791 112.787 114.554 0.041 0.000 2.696 70 T HA 0.495 4.876 4.350 0.051 0.000 0.291 70 T C 0.997 175.673 174.700 -0.041 0.000 1.095 70 T CA 0.089 62.190 62.100 0.001 0.000 1.026 70 T CB 1.365 70.296 68.868 0.106 0.000 1.390 70 T HN 0.024 nan 8.240 nan 0.000 0.513 71 T N -1.660 112.779 114.554 -0.192 0.000 3.081 71 T HA 0.209 4.589 4.350 0.051 0.000 0.250 71 T C 1.263 175.871 174.700 -0.154 0.000 1.100 71 T CA -0.088 61.903 62.100 -0.182 0.000 1.038 71 T CB -0.769 67.962 68.868 -0.228 0.000 0.962 71 T HN 0.418 nan 8.240 nan 0.000 0.516 72 F N 3.197 123.124 119.950 -0.038 0.000 2.154 72 F HA -0.073 4.484 4.527 0.050 0.000 0.301 72 F C 2.640 178.494 175.800 0.091 0.000 1.087 72 F CA 1.552 59.526 58.000 -0.042 0.000 1.274 72 F CB -0.412 38.448 39.000 -0.234 0.000 1.009 72 F HN 0.267 nan 8.300 nan 0.000 0.485 73 R N 0.710 121.343 120.500 0.222 0.000 2.189 73 R HA -0.099 4.271 4.340 0.051 0.000 0.223 73 R C 1.024 177.409 176.300 0.141 0.000 1.092 73 R CA 1.814 58.026 56.100 0.187 0.000 0.989 73 R CB -0.673 29.701 30.300 0.123 0.000 0.876 73 R HN 0.332 nan 8.270 nan 0.000 0.457 74 E N 0.766 121.028 120.200 0.102 0.000 2.526 74 E HA 0.206 4.586 4.350 0.051 0.000 0.208 74 E C -0.078 176.559 176.600 0.061 0.000 0.997 74 E CA -0.360 56.079 56.400 0.065 0.000 0.961 74 E CB 0.436 30.155 29.700 0.032 0.000 1.030 74 E HN 0.241 nan 8.360 nan 0.000 0.483 75 L N 1.493 122.777 121.223 0.102 0.000 2.476 75 L HA 0.209 4.580 4.340 0.051 0.000 0.255 75 L C 0.548 177.465 176.870 0.078 0.000 1.218 75 L CA 0.317 55.212 54.840 0.092 0.000 0.819 75 L CB 0.356 42.504 42.059 0.148 0.000 1.119 75 L HN 0.010 nan 8.230 nan 0.000 0.485 76 E N -0.310 119.917 120.200 0.045 0.000 2.343 76 E HA 0.334 4.714 4.350 0.051 0.000 0.270 76 E C -1.228 175.376 176.600 0.007 0.000 0.895 76 E CA -1.005 55.404 56.400 0.014 0.000 0.767 76 E CB 2.585 32.292 29.700 0.011 0.000 1.248 76 E HN 0.152 nan 8.360 nan 0.000 0.440 77 V N 1.525 121.432 119.914 -0.012 0.000 2.752 77 V HA 0.035 4.186 4.120 0.051 0.000 0.306 77 V C 1.434 177.532 176.094 0.006 0.000 1.099 77 V CA 2.282 64.578 62.300 -0.007 0.000 1.240 77 V CB 0.326 32.142 31.823 -0.011 0.000 0.887 77 V HN 1.115 nan 8.190 nan 0.000 0.499 78 G N 3.677 112.485 108.800 0.012 0.000 2.217 78 G HA2 -0.237 3.754 3.960 0.051 0.000 0.246 78 G HA3 -0.237 3.754 3.960 0.051 0.000 0.246 78 G C 0.232 175.139 174.900 0.012 0.000 0.990 78 G CA 0.103 45.209 45.100 0.012 0.000 0.627 78 G HN 0.657 nan 8.290 nan 0.000 0.522 79 N N 0.799 119.509 118.700 0.018 0.000 2.453 79 N HA 0.389 5.160 4.740 0.051 0.000 0.253 79 N C 0.195 175.713 175.510 0.013 0.000 1.252 79 N CA 0.219 53.276 53.050 0.012 0.000 0.917 79 N CB 0.902 39.399 38.487 0.017 0.000 1.117 79 N HN 0.545 nan 8.380 nan 0.000 0.442 80 K N 0.918 121.313 120.400 -0.008 0.000 2.156 80 K HA 0.435 4.785 4.320 0.051 0.000 0.271 80 K C -0.791 175.788 176.600 -0.035 0.000 0.995 80 K CA -0.671 55.604 56.287 -0.020 0.000 0.890 80 K CB 0.675 33.154 32.500 -0.035 0.000 1.073 80 K HN 0.393 nan 8.250 nan 0.000 0.454 81 V N 0.895 120.788 119.914 -0.035 0.000 2.769 81 V HA 0.520 4.670 4.120 0.051 0.000 0.312 81 V C -0.763 175.273 176.094 -0.097 0.000 1.061 81 V CA -1.200 61.065 62.300 -0.058 0.000 0.931 81 V CB 1.749 33.573 31.823 0.003 0.000 1.010 81 V HN 0.689 nan 8.190 nan 0.000 0.433 82 N N 3.046 121.675 118.700 -0.118 0.000 2.518 82 N HA 0.638 5.408 4.740 0.051 0.000 0.283 82 N C -0.827 174.589 175.510 -0.157 0.000 1.119 82 N CA -0.162 52.807 53.050 -0.133 0.000 0.983 82 N CB 1.533 39.943 38.487 -0.127 0.000 1.139 82 N HN 0.732 nan 8.380 nan 0.000 0.465 83 L N 0.794 121.908 121.223 -0.181 0.000 2.365 83 L HA 0.517 4.888 4.340 0.051 0.000 0.273 83 L C 0.086 176.879 176.870 -0.128 0.000 1.000 83 L CA -0.548 54.165 54.840 -0.212 0.000 0.819 83 L CB 2.002 43.823 42.059 -0.397 0.000 1.284 83 L HN 0.452 nan 8.230 nan 0.000 0.418 84 E N 2.145 122.297 120.200 -0.079 0.000 2.291 84 E HA 0.521 4.901 4.350 0.051 0.000 0.276 84 E C -1.939 174.749 176.600 0.146 0.000 0.896 84 E CA -0.538 55.875 56.400 0.022 0.000 0.774 84 E CB 2.804 32.516 29.700 0.020 0.000 1.227 84 E HN 0.295 nan 8.360 nan 0.000 0.413 85 V N 4.158 124.198 119.914 0.209 0.000 2.513 85 V HA 0.489 4.640 4.120 0.051 0.000 0.299 85 V C 0.026 176.288 176.094 0.281 0.000 1.035 85 V CA -0.765 61.708 62.300 0.289 0.000 0.889 85 V CB 1.693 33.639 31.823 0.205 0.000 0.988 85 V HN 0.606 nan 8.190 nan 0.000 0.440 86 R N 5.162 125.819 120.500 0.261 0.000 2.346 86 R HA 0.514 4.884 4.340 0.051 0.000 0.311 86 R C -2.495 173.831 176.300 0.043 0.000 0.983 86 R CA -1.442 54.677 56.100 0.032 0.000 0.880 86 R CB 1.648 31.714 30.300 -0.389 0.000 1.100 86 R HN 0.508 nan 8.270 nan 0.000 0.453 87 P HA 0.019 nan 4.420 nan 0.000 0.272 87 P C 0.088 177.405 177.300 0.028 0.000 1.240 87 P CA -0.248 62.877 63.100 0.041 0.000 0.791 87 P CB 0.585 32.311 31.700 0.042 0.000 0.978 88 E N -0.542 119.634 120.200 -0.041 0.000 2.253 88 E HA -0.211 4.169 4.350 0.051 0.000 0.202 88 E C 0.142 176.423 176.600 -0.532 0.000 1.014 88 E CA 1.254 57.553 56.400 -0.168 0.000 0.823 88 E CB -0.157 29.434 29.700 -0.182 0.000 0.736 88 E HN 0.469 nan 8.360 nan 0.000 0.478 89 F N -1.986 117.936 119.950 -0.046 0.000 3.124 89 F HA 0.799 5.319 4.527 -0.010 0.000 0.280 89 F C 0.795 176.572 175.800 -0.038 0.000 1.519 89 F CA -0.445 57.520 58.000 -0.058 0.000 0.994 89 F CB 0.117 39.069 39.000 -0.079 0.000 1.823 89 F HN -0.139 nan 8.300 nan 0.000 0.390 90 G N -0.833 108.116 108.800 0.248 0.000 2.369 90 G HA2 0.360 4.351 3.960 0.051 0.000 0.295 90 G HA3 0.360 4.351 3.960 0.051 0.000 0.295 90 G C -1.391 173.590 174.900 0.136 0.000 1.298 90 G CA -0.402 44.865 45.100 0.279 0.000 0.940 90 G HN 0.695 nan 8.290 nan 0.000 0.536 91 S N -0.084 115.633 115.700 0.027 0.000 2.512 91 S HA 0.673 5.173 4.470 0.051 0.000 0.161 91 S C -0.509 174.028 174.600 -0.105 0.000 1.383 91 S CA -0.172 57.958 58.200 -0.116 0.000 1.248 91 S CB -0.405 62.585 63.200 -0.350 0.000 1.488 91 S HN 0.788 nan 8.310 nan 0.000 0.382 92 L N 1.112 122.299 121.223 -0.059 0.000 3.133 92 L HA 0.429 4.800 4.340 0.051 0.000 0.280 92 L C -1.464 175.389 176.870 -0.027 0.000 1.009 92 L CA -1.113 53.695 54.840 -0.053 0.000 0.982 92 L CB 0.883 42.910 42.059 -0.053 0.000 1.530 92 L HN 0.237 nan 8.230 nan 0.000 0.394 93 L N 0.261 121.469 121.223 -0.025 0.000 2.439 93 L HA 0.650 5.020 4.340 0.051 0.000 0.269 93 L C 0.447 177.286 176.870 -0.053 0.000 1.179 93 L CA 0.637 55.453 54.840 -0.042 0.000 0.828 93 L CB 0.384 42.420 42.059 -0.038 0.000 1.106 93 L HN 0.708 nan 8.230 nan 0.000 0.467 94 G N 2.663 111.417 108.800 -0.076 0.000 4.530 94 G HA2 0.039 4.029 3.960 0.051 0.000 0.284 94 G HA3 0.039 4.029 3.960 0.051 0.000 0.284 94 G C 0.894 175.729 174.900 -0.109 0.000 1.008 94 G CA 0.009 45.059 45.100 -0.083 0.000 0.770 94 G HN 0.812 nan 8.290 nan 0.000 0.424 95 K N 0.472 120.773 120.400 -0.165 0.000 2.076 95 K HA 0.044 4.394 4.320 0.051 0.000 0.204 95 K C 2.152 178.588 176.600 -0.273 0.000 1.051 95 K CA 1.162 57.309 56.287 -0.233 0.000 0.949 95 K CB -0.206 32.096 32.500 -0.331 0.000 0.726 95 K HN 0.172 nan 8.250 nan 0.000 0.443 96 G N 0.648 109.267 108.800 -0.301 0.000 3.026 96 G HA2 0.155 4.146 3.960 0.051 0.000 0.208 96 G HA3 0.155 4.146 3.960 0.051 0.000 0.208 96 G C 0.199 175.104 174.900 0.008 0.000 1.169 96 G CA 0.213 45.256 45.100 -0.096 0.000 0.788 96 G HN 0.393 nan 8.290 nan 0.000 0.533 97 A N 0.140 122.947 122.820 -0.022 0.000 2.498 97 A HA 0.547 4.897 4.320 0.051 0.000 0.239 97 A C 0.070 177.688 177.584 0.056 0.000 1.068 97 A CA 0.152 52.202 52.037 0.021 0.000 0.766 97 A CB 0.299 19.293 19.000 -0.011 0.000 1.003 97 A HN 0.292 nan 8.150 nan 0.000 0.497 98 L N 1.708 122.997 121.223 0.109 0.000 2.334 98 L HA 0.405 4.776 4.340 0.051 0.000 0.273 98 L C 1.634 178.612 176.870 0.180 0.000 1.013 98 L CA -0.134 54.777 54.840 0.118 0.000 0.816 98 L CB 2.052 44.170 42.059 0.097 0.000 1.278 98 L HN 1.012 nan 8.230 nan 0.000 0.431 99 T N -2.905 111.724 114.554 0.126 0.000 3.035 99 T HA 0.104 4.485 4.350 0.051 0.000 0.259 99 T C 1.282 176.090 174.700 0.180 0.000 1.078 99 T CA 0.606 62.801 62.100 0.159 0.000 1.132 99 T CB 0.277 69.200 68.868 0.091 0.000 0.900 99 T HN 0.984 nan 8.240 nan 0.000 0.480 100 G N 1.469 110.306 108.800 0.062 0.000 2.176 100 G HA2 -0.262 3.728 3.960 0.051 0.000 0.253 100 G HA3 -0.262 3.728 3.960 0.051 0.000 0.253 100 G C -0.028 174.872 174.900 0.001 0.000 0.979 100 G CA 0.000 45.077 45.100 -0.039 0.000 0.641 100 G HN 0.779 nan 8.290 nan 0.000 0.530 101 N N 1.114 119.832 118.700 0.030 0.000 2.439 101 N HA 0.432 5.203 4.740 0.051 0.000 0.243 101 N C 0.613 176.132 175.510 0.016 0.000 1.088 101 N CA -0.574 52.492 53.050 0.026 0.000 0.940 101 N CB 0.110 38.618 38.487 0.035 0.000 1.180 101 N HN 0.145 nan 8.380 nan 0.000 0.505 102 I N 3.432 124.009 120.570 0.011 0.000 2.556 102 I HA 0.026 4.226 4.170 0.051 0.000 0.284 102 I C 1.339 177.462 176.117 0.009 0.000 1.114 102 I CA 0.115 61.417 61.300 0.003 0.000 1.418 102 I CB 1.053 39.053 38.000 -0.001 0.000 1.394 102 I HN 0.521 nan 8.210 nan 0.000 0.552 103 K N 4.094 124.498 120.400 0.006 0.000 2.352 103 K HA 0.306 4.656 4.320 0.051 0.000 0.194 103 K C 0.746 177.350 176.600 0.007 0.000 1.038 103 K CA 0.158 56.450 56.287 0.009 0.000 1.023 103 K CB 0.759 33.265 32.500 0.011 0.000 0.840 103 K HN 0.829 nan 8.250 nan 0.000 0.519 104 G N -0.270 108.531 108.800 0.002 0.000 2.451 104 G HA2 0.356 4.347 3.960 0.051 0.000 0.292 104 G HA3 0.356 4.347 3.960 0.051 0.000 0.292 104 G C -1.772 173.122 174.900 -0.010 0.000 1.427 104 G CA -0.661 44.439 45.100 -0.000 0.000 0.792 104 G HN -0.167 nan 8.290 nan 0.000 0.498 105 V N 0.680 120.588 119.914 -0.010 0.000 2.409 105 V HA 0.757 4.908 4.120 0.051 0.000 0.291 105 V C 0.560 176.646 176.094 -0.012 0.000 1.020 105 V CA 0.033 62.321 62.300 -0.020 0.000 0.848 105 V CB 0.806 32.617 31.823 -0.020 0.000 0.990 105 V HN 1.352 nan 8.190 nan 0.000 0.430 106 A N 3.921 126.733 122.820 -0.013 0.000 2.313 106 A HA 0.959 5.310 4.320 0.051 0.000 0.323 106 A C -0.146 177.437 177.584 -0.002 0.000 1.133 106 A CA -0.593 51.444 52.037 -0.001 0.000 0.847 106 A CB 1.740 20.744 19.000 0.005 0.000 1.308 106 A HN 0.651 nan 8.150 nan 0.000 0.475 107 T N 0.526 115.085 114.554 0.009 0.000 2.881 107 T HA 0.439 4.820 4.350 0.051 0.000 0.290 107 T C -0.563 174.154 174.700 0.027 0.000 1.000 107 T CA -0.344 61.763 62.100 0.011 0.000 0.978 107 T CB 1.349 70.223 68.868 0.009 0.000 0.997 107 T HN 0.493 nan 8.240 nan 0.000 0.443 108 V N 3.400 123.331 119.914 0.028 0.000 2.493 108 V HA 0.027 4.177 4.120 0.051 0.000 0.292 108 V C 1.289 177.415 176.094 0.053 0.000 1.016 108 V CA 0.436 62.767 62.300 0.052 0.000 1.097 108 V CB 0.713 32.562 31.823 0.043 0.000 0.947 108 V HN 0.989 nan 8.190 nan 0.000 0.479 109 D N 4.142 124.590 120.400 0.079 0.000 2.216 109 D HA 0.012 4.682 4.640 0.051 0.000 0.208 109 D C 0.632 176.953 176.300 0.036 0.000 0.960 109 D CA 0.754 54.786 54.000 0.053 0.000 0.861 109 D CB 0.322 41.160 40.800 0.064 0.000 0.985 109 D HN 0.669 nan 8.370 nan 0.000 0.493 110 N N -0.986 117.768 118.700 0.090 0.000 2.555 110 N HA 0.299 5.069 4.740 0.051 0.000 0.265 110 N C -2.146 173.461 175.510 0.162 0.000 1.135 110 N CA -0.695 52.391 53.050 0.061 0.000 0.925 110 N CB 1.527 39.970 38.487 -0.075 0.000 1.662 110 N HN 0.062 nan 8.380 nan 0.000 0.489 111 I N 1.862 122.497 120.570 0.108 0.000 2.548 111 I HA 0.494 4.695 4.170 0.051 0.000 0.287 111 I C -1.414 174.759 176.117 0.094 0.000 1.103 111 I CA -0.230 61.148 61.300 0.130 0.000 1.049 111 I CB 1.845 39.901 38.000 0.093 0.000 1.232 111 I HN 0.527 nan 8.210 nan 0.000 0.429 112 T N 5.729 120.355 114.554 0.121 0.000 2.786 112 T HA 0.331 4.711 4.350 0.051 0.000 0.283 112 T C -0.757 173.993 174.700 0.083 0.000 0.992 112 T CA -0.411 61.739 62.100 0.083 0.000 0.954 112 T CB 0.946 69.860 68.868 0.077 0.000 0.934 112 T HN 0.757 nan 8.240 nan 0.000 0.440 113 E N 4.182 124.415 120.200 0.055 0.000 2.200 113 E HA 0.343 4.723 4.350 0.051 0.000 0.283 113 E C -0.223 176.402 176.600 0.042 0.000 1.015 113 E CA -0.391 56.036 56.400 0.047 0.000 0.819 113 E CB 0.776 30.493 29.700 0.029 0.000 1.081 113 E HN 0.706 nan 8.360 nan 0.000 0.397 114 E N 2.582 122.810 120.200 0.046 0.000 2.396 114 E HA 0.077 4.457 4.350 0.051 0.000 0.251 114 E C 0.423 177.041 176.600 0.031 0.000 0.949 114 E CA -0.673 55.750 56.400 0.038 0.000 0.834 114 E CB 0.957 30.685 29.700 0.047 0.000 1.309 114 E HN 0.635 nan 8.360 nan 0.000 0.405 115 E N 0.355 120.570 120.200 0.026 0.000 2.085 115 E HA -0.232 4.149 4.350 0.051 0.000 0.194 115 E C 0.352 176.965 176.600 0.023 0.000 0.994 115 E CA 1.696 58.109 56.400 0.021 0.000 0.801 115 E CB 0.211 29.923 29.700 0.019 0.000 0.743 115 E HN 0.370 nan 8.360 nan 0.000 0.453 116 D N -1.041 119.376 120.400 0.028 0.000 2.500 116 D HA 0.124 4.794 4.640 0.051 0.000 0.217 116 D C 0.083 176.405 176.300 0.036 0.000 1.159 116 D CA -0.011 54.006 54.000 0.028 0.000 0.828 116 D CB 0.705 41.520 40.800 0.026 0.000 1.039 116 D HN -0.011 nan 8.370 nan 0.000 0.512 117 R N 0.755 121.282 120.500 0.044 0.000 2.854 117 R HA 0.570 4.941 4.340 0.051 0.000 0.271 117 R C -1.039 175.302 176.300 0.069 0.000 0.996 117 R CA -0.962 55.172 56.100 0.057 0.000 0.961 117 R CB 2.441 32.779 30.300 0.062 0.000 1.182 117 R HN -0.060 nan 8.270 nan 0.000 0.479 118 L N 1.735 123.011 121.223 0.089 0.000 2.342 118 L HA 0.387 4.757 4.340 0.051 0.000 0.276 118 L C -0.806 176.158 176.870 0.158 0.000 0.997 118 L CA -0.120 54.787 54.840 0.112 0.000 0.838 118 L CB 1.049 43.163 42.059 0.092 0.000 1.224 118 L HN 0.372 nan 8.230 nan 0.000 0.416 119 K N 4.606 125.120 120.400 0.190 0.000 2.263 119 K HA 0.633 4.984 4.320 0.051 0.000 0.272 119 K C -1.347 175.435 176.600 0.302 0.000 1.033 119 K CA -0.611 55.863 56.287 0.311 0.000 0.884 119 K CB 1.889 34.617 32.500 0.380 0.000 1.107 119 K HN 0.368 nan 8.250 nan 0.000 0.460 120 V N 4.416 124.465 119.914 0.225 0.000 2.487 120 V HA 0.336 4.486 4.120 0.051 0.000 0.298 120 V C -1.157 175.018 176.094 0.135 0.000 1.028 120 V CA -0.939 61.489 62.300 0.212 0.000 0.860 120 V CB 1.006 32.964 31.823 0.224 0.000 0.991 120 V HN 0.608 nan 8.190 nan 0.000 0.427 121 Y N 4.734 125.126 120.300 0.153 0.000 2.352 121 Y HA 0.701 5.282 4.550 0.051 0.000 0.339 121 Y C 0.071 176.013 175.900 0.070 0.000 0.992 121 Y CA -0.617 57.554 58.100 0.120 0.000 1.100 121 Y CB 1.903 40.388 38.460 0.041 0.000 1.192 121 Y HN 0.452 nan 8.280 nan 0.000 0.458 122 I N 3.848 124.526 120.570 0.180 0.000 2.466 122 I HA 0.290 4.490 4.170 0.051 0.000 0.289 122 I C -0.611 175.558 176.117 0.087 0.000 1.026 122 I CA -1.067 60.296 61.300 0.104 0.000 1.078 122 I CB 1.942 39.981 38.000 0.065 0.000 1.249 122 I HN 0.439 nan 8.210 nan 0.000 0.429 123 K N 7.050 127.490 120.400 0.067 0.000 2.285 123 K HA 0.368 4.719 4.320 0.051 0.000 0.286 123 K C -0.628 175.992 176.600 0.033 0.000 1.072 123 K CA -0.525 55.791 56.287 0.049 0.000 0.913 123 K CB 0.636 33.158 32.500 0.037 0.000 1.067 123 K HN 0.439 nan 8.250 nan 0.000 0.479 124 I N 6.643 127.232 120.570 0.032 0.000 2.428 124 I HA 0.212 4.413 4.170 0.051 0.000 0.289 124 I C -1.936 174.191 176.117 0.017 0.000 1.019 124 I CA -2.896 58.417 61.300 0.022 0.000 1.351 124 I CB 0.655 38.668 38.000 0.021 0.000 1.412 124 I HN 0.514 nan 8.210 nan 0.000 0.513 125 P HA 0.029 nan 4.420 nan 0.000 0.264 125 P C 0.590 177.897 177.300 0.012 0.000 1.179 125 P CA 0.074 63.180 63.100 0.011 0.000 0.763 125 P CB 0.581 32.286 31.700 0.009 0.000 0.806 126 K N 1.911 122.317 120.400 0.011 0.000 2.152 126 K HA -0.171 4.180 4.320 0.051 0.000 0.206 126 K C 1.312 177.918 176.600 0.010 0.000 1.048 126 K CA 1.665 57.958 56.287 0.011 0.000 0.933 126 K CB -0.324 32.182 32.500 0.010 0.000 0.721 126 K HN 0.630 nan 8.250 nan 0.000 0.447 127 D N 0.725 121.131 120.400 0.010 0.000 2.378 127 D HA -0.158 4.512 4.640 0.051 0.000 0.222 127 D C 1.308 177.614 176.300 0.010 0.000 0.980 127 D CA 0.898 54.904 54.000 0.009 0.000 0.907 127 D CB -0.029 40.777 40.800 0.009 0.000 0.899 127 D HN 0.260 nan 8.370 nan 0.000 0.527 128 L N -0.777 120.452 121.223 0.011 0.000 2.781 128 L HA 0.245 4.616 4.340 0.051 0.000 0.245 128 L C 1.942 178.819 176.870 0.012 0.000 1.118 128 L CA -0.269 54.578 54.840 0.011 0.000 0.918 128 L CB 0.248 42.313 42.059 0.011 0.000 1.246 128 L HN -0.097 nan 8.230 nan 0.000 0.526 129 I N 0.824 121.401 120.570 0.012 0.000 2.493 129 I HA -0.196 4.004 4.170 0.051 0.000 0.254 129 I C 2.241 178.366 176.117 0.012 0.000 1.160 129 I CA 1.537 62.845 61.300 0.013 0.000 1.445 129 I CB -0.014 37.995 38.000 0.015 0.000 1.086 129 I HN 0.202 nan 8.210 nan 0.000 0.433 130 E N -0.187 120.020 120.200 0.011 0.000 2.265 130 E HA -0.213 4.168 4.350 0.051 0.000 0.196 130 E C 0.926 177.532 176.600 0.009 0.000 0.996 130 E CA 0.786 57.192 56.400 0.010 0.000 0.832 130 E CB -0.240 29.465 29.700 0.009 0.000 0.756 130 E HN 0.380 nan 8.360 nan 0.000 0.491 131 N N 0.410 119.115 118.700 0.010 0.000 2.273 131 N HA 0.130 4.901 4.740 0.051 0.000 0.231 131 N C -0.786 174.730 175.510 0.010 0.000 1.134 131 N CA 0.006 53.062 53.050 0.010 0.000 0.856 131 N CB 0.402 38.895 38.487 0.010 0.000 1.068 131 N HN -0.000 nan 8.380 nan 0.000 0.510 132 I N 1.146 121.722 120.570 0.010 0.000 2.441 132 I HA 0.351 4.552 4.170 0.051 0.000 0.295 132 I C -0.445 175.677 176.117 0.008 0.000 0.994 132 I CA -0.727 60.578 61.300 0.009 0.000 1.144 132 I CB 1.788 39.793 38.000 0.008 0.000 1.314 132 I HN -0.229 nan 8.210 nan 0.000 0.445 133 L N 3.517 124.743 121.223 0.005 0.000 2.333 133 L HA 0.458 4.829 4.340 0.051 0.000 0.263 133 L C 0.214 177.081 176.870 -0.005 0.000 1.014 133 L CA -0.846 53.996 54.840 0.003 0.000 0.820 133 L CB 2.164 44.225 42.059 0.005 0.000 1.352 133 L HN 0.508 nan 8.230 nan 0.000 0.421 134 S N 0.444 116.140 115.700 -0.006 0.000 2.554 134 S HA -0.053 4.448 4.470 0.051 0.000 0.290 134 S C 0.668 175.253 174.600 -0.026 0.000 1.309 134 S CA 0.421 58.608 58.200 -0.021 0.000 1.047 134 S CB 0.210 63.405 63.200 -0.009 0.000 0.828 134 S HN 0.824 nan 8.310 nan 0.000 0.509 135 E N -1.422 118.746 120.200 -0.053 0.000 3.870 135 E HA -0.229 4.151 4.350 0.051 0.000 0.329 135 E C -0.557 176.034 176.600 -0.016 0.000 0.702 135 E CA 1.122 57.492 56.400 -0.051 0.000 1.174 135 E CB -1.017 28.670 29.700 -0.021 0.000 1.619 135 E HN 0.644 nan 8.360 nan 0.000 0.441 136 D N 0.409 120.806 120.400 -0.004 0.000 2.419 136 D HA 0.098 4.768 4.640 0.051 0.000 0.236 136 D C 0.212 176.520 176.300 0.013 0.000 1.165 136 D CA 0.552 54.578 54.000 0.043 0.000 0.882 136 D CB 0.320 41.134 40.800 0.023 0.000 1.201 136 D HN 0.086 nan 8.370 nan 0.000 0.443 137 H N 0.117 119.168 119.070 -0.032 0.000 2.562 137 H HA 0.583 5.170 4.556 0.053 0.000 0.352 137 H C -0.148 175.176 175.328 -0.007 0.000 1.125 137 H CA -0.177 55.856 56.048 -0.024 0.000 1.379 137 H CB 0.865 30.611 29.762 -0.026 0.000 1.464 137 H HN 0.234 nan 8.280 nan 0.000 0.563 138 I N 0.706 121.309 120.570 0.054 0.000 2.752 138 I HA 0.472 4.673 4.170 0.051 0.000 0.295 138 I C -0.412 175.744 176.117 0.065 0.000 1.219 138 I CA -0.669 60.660 61.300 0.048 0.000 1.030 138 I CB 1.898 39.904 38.000 0.010 0.000 1.259 138 I HN 0.715 nan 8.210 nan 0.000 0.423 139 G N 7.429 116.263 108.800 0.056 0.000 2.332 139 G HA2 0.588 4.578 3.960 0.051 0.000 0.310 139 G HA3 0.588 4.578 3.960 0.051 0.000 0.310 139 G C -0.888 174.030 174.900 0.030 0.000 1.123 139 G CA -0.304 44.826 45.100 0.050 0.000 0.873 139 G HN 0.333 nan 8.290 nan 0.000 0.460 140 I N 2.661 123.252 120.570 0.035 0.000 2.411 140 I HA 0.242 4.443 4.170 0.051 0.000 0.284 140 I C 0.005 176.097 176.117 -0.041 0.000 1.012 140 I CA -0.942 60.364 61.300 0.011 0.000 1.119 140 I CB 1.076 39.113 38.000 0.062 0.000 1.261 140 I HN 0.515 nan 8.210 nan 0.000 0.448 141 N N 5.073 123.729 118.700 -0.074 0.000 2.721 141 N HA -0.216 4.554 4.740 0.051 0.000 0.249 141 N C 1.173 176.622 175.510 -0.102 0.000 1.072 141 N CA 1.384 54.367 53.050 -0.112 0.000 0.710 141 N CB -0.932 37.476 38.487 -0.132 0.000 0.993 141 N HN 1.113 nan 8.380 nan 0.000 0.547 142 G N -2.985 105.769 108.800 -0.077 0.000 2.179 142 G HA2 -0.317 3.674 3.960 0.051 0.000 0.260 142 G HA3 -0.317 3.674 3.960 0.051 0.000 0.260 142 G C -0.006 174.872 174.900 -0.036 0.000 0.977 142 G CA 0.306 45.362 45.100 -0.073 0.000 0.641 142 G HN 0.510 nan 8.290 nan 0.000 0.533 143 V N 1.322 121.224 119.914 -0.020 0.000 2.364 143 V HA 0.641 4.792 4.120 0.051 0.000 0.272 143 V C 0.746 176.907 176.094 0.111 0.000 1.036 143 V CA 0.195 62.513 62.300 0.031 0.000 0.880 143 V CB 1.542 33.350 31.823 -0.025 0.000 0.991 143 V HN 0.439 nan 8.190 nan 0.000 0.460 144 S N 5.118 120.897 115.700 0.132 0.000 2.475 144 S HA 0.513 5.014 4.470 0.051 0.000 0.281 144 S C -0.644 174.091 174.600 0.226 0.000 1.198 144 S CA -0.312 57.988 58.200 0.168 0.000 1.063 144 S CB 0.089 63.382 63.200 0.156 0.000 0.972 144 S HN 0.878 nan 8.310 nan 0.000 0.486 145 H N 1.821 120.895 119.070 0.007 0.000 3.014 145 H HA 0.373 4.960 4.556 0.051 0.000 0.337 145 H C -0.720 174.301 175.328 -0.512 0.000 1.320 145 H CA -0.392 55.546 56.048 -0.184 0.000 1.128 145 H CB 1.583 31.268 29.762 -0.127 0.000 1.862 145 H HN 0.715 nan 8.280 nan 0.000 0.536 146 S N 2.014 117.289 115.700 -0.708 0.000 2.592 146 S HA 0.394 4.894 4.470 0.051 0.000 0.271 146 S C 0.415 174.862 174.600 -0.255 0.000 1.326 146 S CA -0.737 57.081 58.200 -0.636 0.000 1.024 146 S CB 0.455 63.294 63.200 -0.601 0.000 0.921 146 S HN 0.401 nan 8.310 nan 0.000 0.527 147 I N 1.883 122.311 120.570 -0.236 0.000 2.342 147 I HA 0.202 4.403 4.170 0.051 0.000 0.291 147 I C 1.520 177.506 176.117 -0.218 0.000 1.010 147 I CA -0.232 60.935 61.300 -0.222 0.000 1.308 147 I CB 1.180 39.099 38.000 -0.136 0.000 1.400 147 I HN 0.939 nan 8.210 nan 0.000 0.488 148 E N 5.417 125.421 120.200 -0.327 0.000 2.170 148 E HA 0.011 4.391 4.350 0.051 0.000 0.191 148 E C -0.176 176.384 176.600 -0.067 0.000 0.981 148 E CA 0.870 57.116 56.400 -0.256 0.000 0.830 148 E CB 0.555 29.951 29.700 -0.507 0.000 0.775 148 E HN 0.619 nan 8.360 nan 0.000 0.470 149 E N 0.020 120.215 120.200 -0.008 0.000 2.392 149 E HA 0.339 4.720 4.350 0.051 0.000 0.279 149 E C -1.195 175.448 176.600 0.071 0.000 0.964 149 E CA -0.676 55.776 56.400 0.086 0.000 0.777 149 E CB 2.140 31.964 29.700 0.206 0.000 1.249 149 E HN 0.135 nan 8.360 nan 0.000 0.449 150 I N -0.069 120.538 120.570 0.061 0.000 2.545 150 I HA 0.429 4.630 4.170 0.051 0.000 0.292 150 I C -1.358 174.800 176.117 0.067 0.000 1.040 150 I CA -0.321 61.017 61.300 0.063 0.000 1.068 150 I CB 1.789 39.810 38.000 0.035 0.000 1.251 150 I HN 0.338 nan 8.210 nan 0.000 0.424 151 S N 6.651 122.398 115.700 0.078 0.000 2.745 151 S HA 0.324 4.824 4.470 0.051 0.000 0.283 151 S C -0.225 174.404 174.600 0.049 0.000 1.170 151 S CA -0.414 57.822 58.200 0.061 0.000 1.119 151 S CB 0.421 63.666 63.200 0.074 0.000 1.035 151 S HN 0.980 nan 8.310 nan 0.000 0.483 152 D N 2.269 122.689 120.400 0.034 0.000 3.955 152 D HA -0.196 4.474 4.640 0.051 0.000 0.142 152 D C 0.003 176.322 176.300 0.031 0.000 0.877 152 D CA 2.092 56.108 54.000 0.027 0.000 1.100 152 D CB -0.651 40.162 40.800 0.021 0.000 0.533 152 D HN 0.617 nan 8.370 nan 0.000 0.546 153 D N 0.761 121.179 120.400 0.031 0.000 2.325 153 D HA 0.177 4.847 4.640 0.051 0.000 0.225 153 D C 0.802 177.130 176.300 0.048 0.000 1.096 153 D CA -0.131 53.888 54.000 0.033 0.000 0.844 153 D CB -0.256 40.559 40.800 0.025 0.000 0.925 153 D HN 0.385 nan 8.370 nan 0.000 0.513 154 I N 1.361 121.971 120.570 0.067 0.000 2.330 154 I HA 0.310 4.510 4.170 0.051 0.000 0.289 154 I C -0.371 175.821 176.117 0.125 0.000 1.001 154 I CA -1.346 60.018 61.300 0.107 0.000 1.193 154 I CB 0.789 38.865 38.000 0.127 0.000 1.345 154 I HN 0.065 nan 8.210 nan 0.000 0.461 155 I N 4.237 124.866 120.570 0.098 0.000 2.566 155 I HA 0.548 4.748 4.170 0.051 0.000 0.303 155 I C -1.343 174.793 176.117 0.033 0.000 0.983 155 I CA -0.569 60.766 61.300 0.058 0.000 1.235 155 I CB 1.532 39.531 38.000 -0.001 0.000 1.386 155 I HN 0.642 nan 8.210 nan 0.000 0.494 156 F N 6.602 126.384 119.950 -0.281 0.000 2.449 156 F HA 0.719 5.277 4.527 0.052 0.000 0.342 156 F C -1.170 174.360 175.800 -0.449 0.000 1.127 156 F CA -1.604 56.028 58.000 -0.614 0.000 0.975 156 F CB 1.041 39.579 39.000 -0.771 0.000 1.146 156 F HN 0.341 nan 8.300 nan 0.000 0.444 157 I N 5.581 125.687 120.570 -0.774 0.000 2.498 157 I HA 0.273 4.474 4.170 0.051 0.000 0.290 157 I C -0.781 174.634 176.117 -1.170 0.000 1.032 157 I CA -0.905 59.778 61.300 -1.027 0.000 1.073 157 I CB 1.951 39.389 38.000 -0.937 0.000 1.251 157 I HN 0.489 nan 8.210 nan 0.000 0.426 158 N N 6.264 124.257 118.700 -1.177 0.000 2.609 158 N HA 0.269 5.039 4.740 0.051 0.000 0.234 158 N C -1.368 173.780 175.510 -0.604 0.000 1.001 158 N CA -0.282 52.344 53.050 -0.706 0.000 0.926 158 N CB 0.315 38.465 38.487 -0.561 0.000 1.130 158 N HN 0.278 nan 8.380 nan 0.000 0.510 159 Y N 2.674 122.756 120.300 -0.363 0.000 2.307 159 Y HA 0.399 4.978 4.550 0.050 0.000 0.324 159 Y C -1.528 174.306 175.900 -0.111 0.000 1.238 159 Y CA -1.912 56.004 58.100 -0.307 0.000 1.280 159 Y CB 0.570 38.875 38.460 -0.258 0.000 1.248 159 Y HN 0.425 nan 8.280 nan 0.000 0.508 160 P HA 0.057 nan 4.420 nan 0.000 0.276 160 P C -0.044 177.294 177.300 0.063 0.000 1.230 160 P CA -0.314 62.837 63.100 0.085 0.000 0.776 160 P CB 1.127 32.878 31.700 0.084 0.000 0.888 161 K N 3.023 123.448 120.400 0.042 0.000 2.439 161 K HA -0.134 4.216 4.320 0.051 0.000 0.197 161 K C 1.317 177.919 176.600 0.003 0.000 1.041 161 K CA 1.017 57.317 56.287 0.020 0.000 0.970 161 K CB -0.270 32.242 32.500 0.020 0.000 0.773 161 K HN 0.389 nan 8.250 nan 0.000 0.479 162 N N 0.528 119.235 118.700 0.011 0.000 2.443 162 N HA -0.179 4.591 4.740 0.051 0.000 0.184 162 N C 1.297 176.801 175.510 -0.010 0.000 1.037 162 N CA 0.908 53.959 53.050 0.003 0.000 0.896 162 N CB -0.421 38.073 38.487 0.011 0.000 0.959 162 N HN 0.237 nan 8.380 nan 0.000 0.442 163 L N -0.087 121.125 121.223 -0.019 0.000 2.551 163 L HA 0.063 4.434 4.340 0.051 0.000 0.228 163 L C 1.292 178.115 176.870 -0.078 0.000 1.153 163 L CA 0.391 55.200 54.840 -0.052 0.000 0.851 163 L CB -0.357 41.650 42.059 -0.087 0.000 0.959 163 L HN 0.195 nan 8.230 nan 0.000 0.451 164 S N 0.373 116.036 115.700 -0.062 0.000 2.507 164 S HA -0.130 4.371 4.470 0.051 0.000 0.235 164 S C 1.778 176.349 174.600 -0.049 0.000 0.988 164 S CA 1.106 59.269 58.200 -0.062 0.000 0.944 164 S CB -0.166 63.007 63.200 -0.045 0.000 0.762 164 S HN 0.587 nan 8.310 nan 0.000 0.526 165 I N 0.577 121.124 120.570 -0.040 0.000 3.462 165 I HA 0.070 4.271 4.170 0.051 0.000 0.290 165 I C 1.522 177.617 176.117 -0.037 0.000 1.236 165 I CA 0.942 62.224 61.300 -0.031 0.000 1.418 165 I CB 0.121 38.109 38.000 -0.018 0.000 1.102 165 I HN 0.185 nan 8.210 nan 0.000 0.441 166 T N -2.144 112.383 114.554 -0.045 0.000 3.040 166 T HA 0.321 4.701 4.350 0.051 0.000 0.266 166 T C 0.718 175.376 174.700 -0.069 0.000 1.005 166 T CA 0.307 62.378 62.100 -0.049 0.000 0.906 166 T CB -0.520 68.325 68.868 -0.038 0.000 1.082 166 T HN 0.519 nan 8.240 nan 0.000 0.531 167 T N 0.033 114.539 114.554 -0.081 0.000 2.696 167 T HA 0.458 4.839 4.350 0.051 0.000 0.291 167 T C -0.257 174.380 174.700 -0.104 0.000 1.095 167 T CA -0.419 61.617 62.100 -0.105 0.000 1.026 167 T CB 1.480 70.263 68.868 -0.141 0.000 1.390 167 T HN 0.008 nan 8.240 nan 0.000 0.513 168 N N -0.042 118.586 118.700 -0.119 0.000 2.230 168 N HA 0.179 4.950 4.740 0.051 0.000 0.202 168 N C 1.432 176.870 175.510 -0.121 0.000 1.119 168 N CA -0.159 52.828 53.050 -0.105 0.000 0.851 168 N CB -0.606 37.823 38.487 -0.096 0.000 0.990 168 N HN 0.624 nan 8.380 nan 0.000 0.497 169 L N -0.146 120.977 121.223 -0.167 0.000 2.131 169 L HA 0.028 4.399 4.340 0.051 0.000 0.210 169 L C 2.199 178.996 176.870 -0.121 0.000 1.092 169 L CA 1.393 56.114 54.840 -0.200 0.000 0.759 169 L CB -0.530 41.303 42.059 -0.378 0.000 0.903 169 L HN 0.392 nan 8.230 nan 0.000 0.435 170 G N -1.031 107.710 108.800 -0.099 0.000 2.679 170 G HA2 -0.184 3.807 3.960 0.051 0.000 0.212 170 G HA3 -0.184 3.807 3.960 0.051 0.000 0.212 170 G C 1.507 176.381 174.900 -0.042 0.000 1.137 170 G CA 1.042 46.107 45.100 -0.058 0.000 0.787 170 G HN 0.464 nan 8.290 nan 0.000 0.534 171 T N -1.656 112.868 114.554 -0.050 0.000 3.040 171 T HA 0.396 4.776 4.350 0.051 0.000 0.250 171 T C 0.954 175.634 174.700 -0.034 0.000 1.058 171 T CA -0.422 61.655 62.100 -0.038 0.000 0.988 171 T CB 0.011 68.854 68.868 -0.042 0.000 0.993 171 T HN 0.050 nan 8.240 nan 0.000 0.519 172 L N 1.348 122.548 121.223 -0.038 0.000 2.453 172 L HA 0.539 4.910 4.340 0.051 0.000 0.261 172 L C 0.384 177.249 176.870 -0.008 0.000 1.179 172 L CA -0.377 54.448 54.840 -0.026 0.000 0.813 172 L CB 0.706 42.749 42.059 -0.028 0.000 1.110 172 L HN 0.298 nan 8.230 nan 0.000 0.466 173 E N 0.328 120.527 120.200 -0.003 0.000 2.445 173 E HA 0.267 4.648 4.350 0.051 0.000 0.273 173 E C -1.292 175.314 176.600 0.011 0.000 0.961 173 E CA -1.161 55.242 56.400 0.005 0.000 0.807 173 E CB 2.036 31.735 29.700 -0.000 0.000 1.362 173 E HN 0.311 nan 8.360 nan 0.000 0.453 174 K N 0.113 120.520 120.400 0.012 0.000 2.511 174 K HA 0.058 4.408 4.320 0.051 0.000 0.280 174 K C 0.689 177.292 176.600 0.005 0.000 1.008 174 K CA 1.534 57.828 56.287 0.011 0.000 1.050 174 K CB -0.127 32.375 32.500 0.003 0.000 0.889 174 K HN 0.735 nan 8.250 nan 0.000 0.484 175 G N 2.153 110.957 108.800 0.007 0.000 2.175 175 G HA2 -0.252 3.738 3.960 0.051 0.000 0.244 175 G HA3 -0.252 3.738 3.960 0.051 0.000 0.244 175 G C -0.078 174.821 174.900 -0.002 0.000 0.982 175 G CA 0.205 45.306 45.100 0.002 0.000 0.641 175 G HN 0.621 nan 8.290 nan 0.000 0.527 176 S N 1.648 117.346 115.700 -0.003 0.000 2.533 176 S HA 0.428 4.928 4.470 0.051 0.000 0.282 176 S C 0.039 174.628 174.600 -0.017 0.000 1.304 176 S CA -0.205 57.987 58.200 -0.013 0.000 1.063 176 S CB 0.916 64.106 63.200 -0.017 0.000 0.881 176 S HN 0.353 nan 8.310 nan 0.000 0.493 177 D N 1.792 122.176 120.400 -0.028 0.000 2.264 177 D HA 0.490 5.160 4.640 0.051 0.000 0.249 177 D C 0.111 176.375 176.300 -0.060 0.000 1.070 177 D CA -0.240 53.739 54.000 -0.036 0.000 0.912 177 D CB 1.349 42.126 40.800 -0.038 0.000 1.193 177 D HN 0.320 nan 8.370 nan 0.000 0.427 178 V N -0.689 119.190 119.914 -0.058 0.000 3.102 178 V HA 0.598 4.749 4.120 0.051 0.000 0.312 178 V C -0.492 175.551 176.094 -0.086 0.000 1.135 178 V CA -1.130 61.122 62.300 -0.081 0.000 1.022 178 V CB 2.191 33.981 31.823 -0.055 0.000 1.056 178 V HN 0.262 nan 8.190 nan 0.000 0.436 179 N N 1.026 119.659 118.700 -0.111 0.000 2.455 179 N HA 0.621 5.391 4.740 0.051 0.000 0.280 179 N C -0.760 174.716 175.510 -0.058 0.000 1.055 179 N CA -0.157 52.836 53.050 -0.096 0.000 0.961 179 N CB 1.724 40.131 38.487 -0.134 0.000 1.121 179 N HN 0.670 nan 8.380 nan 0.000 0.476 180 V N 1.481 121.376 119.914 -0.033 0.000 2.459 180 V HA 0.306 4.456 4.120 0.051 0.000 0.295 180 V C 0.199 176.289 176.094 -0.007 0.000 1.029 180 V CA -0.769 61.523 62.300 -0.014 0.000 0.874 180 V CB 1.827 33.648 31.823 -0.004 0.000 0.985 180 V HN 0.592 nan 8.190 nan 0.000 0.438 181 E N 3.123 123.323 120.200 0.001 0.000 2.141 181 E HA 0.420 4.801 4.350 0.051 0.000 0.259 181 E C -0.235 176.377 176.600 0.020 0.000 0.883 181 E CA -0.497 55.909 56.400 0.010 0.000 0.744 181 E CB 1.240 30.945 29.700 0.010 0.000 1.150 181 E HN 0.853 nan 8.360 nan 0.000 0.420 182 T N 1.561 116.126 114.554 0.019 0.000 2.904 182 T HA 0.396 4.776 4.350 0.051 0.000 0.290 182 T C 0.069 174.784 174.700 0.026 0.000 1.018 182 T CA -0.849 61.264 62.100 0.023 0.000 1.075 182 T CB 0.899 69.778 68.868 0.017 0.000 0.986 182 T HN 0.178 nan 8.240 nan 0.000 0.523 183 L N 2.750 123.992 121.223 0.031 0.000 2.334 183 L HA 0.576 4.947 4.340 0.051 0.000 0.270 183 L C 0.562 177.444 176.870 0.020 0.000 1.018 183 L CA -0.115 54.743 54.840 0.030 0.000 0.811 183 L CB 0.483 42.568 42.059 0.043 0.000 1.271 183 L HN 0.944 nan 8.230 nan 0.000 0.443 184 N N 0.000 118.708 118.700 0.013 0.000 1.763 184 N HA 0.000 4.770 4.740 0.051 0.000 0.220 184 N CA 0.000 53.054 53.050 0.007 0.000 0.885 184 N CB 0.000 38.490 38.487 0.005 0.000 1.341 184 N HN 0.000 nan 8.380 nan 0.000 0.667