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 2a1x_1_A DATA FIRST_RESID 43 DATA SEQUENCE QFQYTLDNXX LTLEQRKFYE ENGFLVIKNL VPDADIQRFR NEFEKICRKE DATA SEQUENCE VKPLGLTVMR DVTISKXXXX XSEKMITKVQ DFQEDKELFR YCTLPEILKY DATA SEQUENCE VECFTGPNIM AMHTMLINKP PDXXXXXXXX PLHQDLHYFP FRPSDLIVCA DATA SEQUENCE WTAMEHISRN NGCLVVLPGT HKGSLKPHDY XXXXXXXXXX XHGIQDXEEN DATA SEQUENCE KARVHLVMEK GDTVFFHPLL IHGSGQNKTQ GFRKAISCHF ASADCHYIDV DATA SEQUENCE KGTSQENIEK XXXXXXXXXX XXXXXXNLKD IWMFRARLVK GERTNL 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 43 Q HA 0.000 nan 4.340 nan 0.000 0.214 43 Q C 0.000 175.796 176.000 -0.340 0.000 1.003 43 Q CA 0.000 55.625 55.803 -0.297 0.000 1.022 43 Q CB 0.000 nan 28.738 nan 0.000 1.108 44 F N 1.114 121.066 119.950 0.005 0.000 2.389 44 F HA 0.481 5.010 4.527 0.004 0.000 0.337 44 F C 1.735 177.510 175.800 -0.042 0.000 1.112 44 F CA 0.211 58.223 58.000 0.020 0.000 1.192 44 F CB 1.715 40.749 39.000 0.056 0.000 1.185 44 F HN 0.773 nan 8.300 nan 0.000 0.552 45 Q N 0.730 120.549 119.800 0.032 0.000 2.378 45 Q HA 0.100 4.443 4.340 0.005 0.000 0.229 45 Q C 0.533 176.406 176.000 -0.211 0.000 0.882 45 Q CA 0.458 56.112 55.803 -0.247 0.000 0.936 45 Q CB 0.340 28.696 28.738 -0.636 0.000 1.092 45 Q HN 0.771 nan 8.270 nan 0.000 0.535 46 Y N -0.299 120.212 120.300 0.352 0.000 2.467 46 Y HA 0.197 4.749 4.550 0.004 0.000 0.250 46 Y C 0.401 176.510 175.900 0.349 0.000 1.155 46 Y CA -0.111 58.261 58.100 0.454 0.000 1.249 46 Y CB 1.225 40.069 38.460 0.639 0.000 1.146 46 Y HN -0.082 nan 8.280 nan 0.000 0.524 47 T N -1.659 113.050 114.554 0.258 0.000 2.883 47 T HA 0.659 5.012 4.350 0.005 0.000 0.301 47 T C -0.711 173.955 174.700 -0.058 0.000 1.158 47 T CA -0.870 61.201 62.100 -0.049 0.000 1.007 47 T CB 1.887 70.612 68.868 -0.239 0.000 1.186 47 T HN -0.068 nan 8.240 nan 0.000 0.499 48 L N 0.192 121.317 121.223 -0.163 0.000 2.421 48 L HA 0.731 5.074 4.340 0.005 0.000 0.267 48 L C 0.948 177.725 176.870 -0.155 0.000 1.036 48 L CA -1.173 53.601 54.840 -0.110 0.000 0.829 48 L CB 0.248 42.245 42.059 -0.103 0.000 1.437 48 L HN 1.003 nan 8.230 nan 0.000 0.488 49 D N -0.209 120.128 120.400 -0.104 0.000 2.424 49 D HA 0.434 5.077 4.640 0.005 0.000 0.244 49 D C 0.326 176.533 176.300 -0.154 0.000 1.134 49 D CA 0.855 54.792 54.000 -0.105 0.000 0.881 49 D CB -0.060 40.706 40.800 -0.056 0.000 1.191 49 D HN 1.042 nan 8.370 nan 0.000 0.445 54 T N 0.743 115.181 114.554 -0.195 0.000 2.903 54 T HA 0.742 5.095 4.350 0.005 0.000 0.299 54 T C -0.348 174.279 174.700 -0.123 0.000 1.093 54 T CA -0.179 61.834 62.100 -0.145 0.000 1.002 54 T CB 2.841 71.585 68.868 -0.206 0.000 1.127 54 T HN -0.178 nan 8.240 nan 0.000 0.488 55 L N 1.366 122.539 121.223 -0.082 0.000 2.760 55 L HA 0.493 4.836 4.340 0.005 0.000 0.213 55 L C 1.555 178.393 176.870 -0.052 0.000 2.003 55 L CA -0.409 54.399 54.840 -0.054 0.000 2.737 55 L CB -0.378 41.667 42.059 -0.022 0.000 2.794 55 L HN 0.765 nan 8.230 nan 0.000 0.633 56 E N -0.004 120.197 120.200 0.002 0.000 2.416 56 E HA -0.099 4.254 4.350 0.005 0.000 0.189 56 E C 1.033 177.679 176.600 0.077 0.000 1.091 56 E CA 0.301 56.729 56.400 0.047 0.000 0.889 56 E CB -0.532 29.220 29.700 0.086 0.000 1.015 56 E HN 0.584 nan 8.360 nan 0.000 0.479 57 Q N 0.775 120.598 119.800 0.037 0.000 2.488 57 Q HA -0.020 4.323 4.340 0.005 0.000 0.211 57 Q C 1.550 177.620 176.000 0.116 0.000 0.967 57 Q CA 0.299 56.146 55.803 0.074 0.000 0.926 57 Q CB -0.042 28.700 28.738 0.008 0.000 0.992 57 Q HN 0.281 nan 8.270 nan 0.000 0.506 58 R N 1.011 121.502 120.500 -0.016 0.000 2.057 58 R HA -0.085 4.258 4.340 0.005 0.000 0.229 58 R C 2.736 179.082 176.300 0.076 0.000 1.136 58 R CA 1.889 57.919 56.100 -0.116 0.000 0.952 58 R CB -0.532 29.413 30.300 -0.591 0.000 0.848 58 R HN 0.372 nan 8.270 nan 0.000 0.430 59 K N 0.948 121.430 120.400 0.137 0.000 2.113 59 K HA -0.203 4.120 4.320 0.005 0.000 0.208 59 K C 1.710 178.449 176.600 0.233 0.000 1.047 59 K CA 1.881 58.343 56.287 0.292 0.000 0.928 59 K CB -1.139 31.520 32.500 0.265 0.000 0.716 59 K HN 0.201 nan 8.250 nan 0.000 0.446 60 F N -0.468 119.523 119.950 0.069 0.000 2.051 60 F HA -0.103 4.426 4.527 0.004 0.000 0.296 60 F C 2.320 178.094 175.800 -0.043 0.000 1.122 60 F CA 1.890 59.882 58.000 -0.013 0.000 1.201 60 F CB -0.316 38.652 39.000 -0.054 0.000 0.978 60 F HN 0.345 nan 8.300 nan 0.000 0.472 61 Y N 1.426 121.811 120.300 0.141 0.000 2.114 61 Y HA -0.286 4.267 4.550 0.005 0.000 0.282 61 Y C 2.490 178.375 175.900 -0.025 0.000 1.165 61 Y CA 2.297 60.422 58.100 0.043 0.000 1.148 61 Y CB -0.418 38.164 38.460 0.203 0.000 0.972 61 Y HN 0.143 nan 8.280 nan 0.000 0.504 62 E N -0.575 119.809 120.200 0.307 0.000 2.072 62 E HA -0.204 4.150 4.350 0.005 0.000 0.191 62 E C 2.382 179.155 176.600 0.288 0.000 0.985 62 E CA 1.472 58.137 56.400 0.442 0.000 0.801 62 E CB -0.293 29.746 29.700 0.564 0.000 0.750 62 E HN 0.749 nan 8.360 nan 0.000 0.452 63 E N 1.546 121.803 120.200 0.095 0.000 2.216 63 E HA -0.080 4.273 4.350 0.005 0.000 0.192 63 E C 1.577 178.151 176.600 -0.043 0.000 0.988 63 E CA 0.980 57.385 56.400 0.008 0.000 0.834 63 E CB -0.360 29.297 29.700 -0.072 0.000 0.772 63 E HN 0.178 nan 8.360 nan 0.000 0.479 64 N N -1.750 116.773 118.700 -0.295 0.000 2.516 64 N HA 0.166 4.909 4.740 0.005 0.000 0.197 64 N C 1.460 176.657 175.510 -0.523 0.000 1.064 64 N CA 0.943 53.725 53.050 -0.446 0.000 0.866 64 N CB 1.545 39.386 38.487 -1.077 0.000 1.255 64 N HN 0.568 nan 8.380 nan 0.000 0.447 65 G N 1.416 109.496 108.800 -1.200 0.000 2.176 65 G HA2 -0.230 3.733 3.960 0.005 0.000 0.253 65 G HA3 -0.230 3.733 3.960 0.005 0.000 0.253 65 G C -0.074 174.300 174.900 -0.876 0.000 0.979 65 G CA 0.657 44.736 45.100 -1.702 0.000 0.641 65 G HN 0.452 nan 8.290 nan 0.000 0.530 66 F N -1.797 117.772 119.950 -0.635 0.000 2.626 66 F HA 0.898 5.427 4.527 0.005 0.000 0.311 66 F C -1.085 174.913 175.800 0.330 0.000 1.088 66 F CA -2.136 55.810 58.000 -0.090 0.000 0.949 66 F CB 1.749 40.714 39.000 -0.060 0.000 1.322 66 F HN 0.355 nan 8.300 nan 0.000 0.461 67 L N 2.716 124.310 121.223 0.618 0.000 2.493 67 L HA 0.732 5.075 4.340 0.005 0.000 0.265 67 L C -1.806 175.358 176.870 0.490 0.000 0.954 67 L CA -0.629 54.514 54.840 0.505 0.000 0.844 67 L CB 2.295 44.706 42.059 0.587 0.000 1.302 67 L HN 0.659 nan 8.230 nan 0.000 0.405 68 V N 6.010 126.107 119.914 0.306 0.000 2.370 68 V HA 0.501 4.624 4.120 0.005 0.000 0.283 68 V C -0.117 176.056 176.094 0.132 0.000 1.023 68 V CA -0.521 61.915 62.300 0.228 0.000 0.857 68 V CB 1.363 33.294 31.823 0.180 0.000 0.985 68 V HN 0.471 nan 8.190 nan 0.000 0.443 69 I N 4.521 125.173 120.570 0.136 0.000 2.312 69 I HA 0.400 4.573 4.170 0.005 0.000 0.290 69 I C 0.632 176.776 176.117 0.045 0.000 1.008 69 I CA -0.597 60.724 61.300 0.035 0.000 1.226 69 I CB 1.120 39.047 38.000 -0.122 0.000 1.371 69 I HN 0.751 nan 8.210 nan 0.000 0.468 70 K N 2.983 123.407 120.400 0.042 0.000 2.295 70 K HA 0.414 4.737 4.320 0.005 0.000 0.270 70 K C 0.937 177.570 176.600 0.055 0.000 1.011 70 K CA 0.341 56.659 56.287 0.051 0.000 0.953 70 K CB -0.834 31.693 32.500 0.044 0.000 0.956 70 K HN 1.062 nan 8.250 nan 0.000 0.477 71 N N 0.662 119.399 118.700 0.062 0.000 2.696 71 N HA -0.138 4.605 4.740 0.005 0.000 0.271 71 N C 0.662 176.214 175.510 0.070 0.000 0.997 71 N CA 1.108 54.196 53.050 0.064 0.000 0.801 71 N CB -1.648 36.872 38.487 0.056 0.000 0.913 71 N HN 0.801 nan 8.380 nan 0.000 0.557 72 L N -0.801 120.469 121.223 0.078 0.000 2.253 72 L HA 0.222 4.565 4.340 0.005 0.000 0.205 72 L C 0.481 177.417 176.870 0.110 0.000 1.078 72 L CA 0.831 55.725 54.840 0.091 0.000 0.805 72 L CB 0.512 42.620 42.059 0.082 0.000 0.963 72 L HN 0.499 nan 8.230 nan 0.000 0.459 73 V N 1.584 121.569 119.914 0.119 0.000 2.370 73 V HA 0.308 4.431 4.120 0.005 0.000 0.283 73 V C -2.135 174.008 176.094 0.081 0.000 1.023 73 V CA -1.641 60.739 62.300 0.133 0.000 0.857 73 V CB 1.013 32.972 31.823 0.228 0.000 0.985 73 V HN 0.103 nan 8.190 nan 0.000 0.443 74 P HA 0.021 nan 4.420 nan 0.000 0.264 74 P C 0.474 177.767 177.300 -0.012 0.000 1.179 74 P CA 0.134 63.242 63.100 0.014 0.000 0.763 74 P CB 0.538 32.236 31.700 -0.004 0.000 0.806 75 D N 2.402 122.797 120.400 -0.009 0.000 2.172 75 D HA -0.230 4.413 4.640 0.005 0.000 0.196 75 D C 1.876 178.137 176.300 -0.064 0.000 0.999 75 D CA 2.093 56.079 54.000 -0.023 0.000 0.856 75 D CB -0.502 40.291 40.800 -0.011 0.000 0.934 75 D HN 0.405 nan 8.370 nan 0.000 0.453 76 A N 1.201 123.979 122.820 -0.069 0.000 1.883 76 A HA -0.209 4.114 4.320 0.005 0.000 0.217 76 A C 1.854 179.328 177.584 -0.183 0.000 1.186 76 A CA 1.894 53.873 52.037 -0.096 0.000 0.624 76 A CB -0.357 18.601 19.000 -0.070 0.000 0.822 76 A HN 0.077 nan 8.150 nan 0.000 0.444 77 D N -0.097 120.165 120.400 -0.231 0.000 2.149 77 D HA -0.078 4.565 4.640 0.005 0.000 0.201 77 D C 1.910 177.703 176.300 -0.845 0.000 0.972 77 D CA 0.773 54.475 54.000 -0.496 0.000 0.835 77 D CB -0.253 40.344 40.800 -0.337 0.000 0.966 77 D HN 0.340 nan 8.370 nan 0.000 0.476 78 I N 0.976 121.315 120.570 -0.386 0.000 2.226 78 I HA -0.223 3.950 4.170 0.005 0.000 0.245 78 I C 2.429 178.439 176.117 -0.178 0.000 1.100 78 I CA 1.045 62.233 61.300 -0.187 0.000 1.374 78 I CB -1.043 36.948 38.000 -0.015 0.000 1.057 78 I HN 0.007 nan 8.210 nan 0.000 0.413 79 Q N 1.437 121.137 119.800 -0.168 0.000 2.084 79 Q HA -0.153 4.190 4.340 0.005 0.000 0.202 79 Q C 2.335 178.261 176.000 -0.123 0.000 0.978 79 Q CA 1.615 57.355 55.803 -0.105 0.000 0.844 79 Q CB -0.175 28.515 28.738 -0.080 0.000 0.898 79 Q HN 0.351 nan 8.270 nan 0.000 0.426 80 R N -0.890 119.472 120.500 -0.231 0.000 2.091 80 R HA -0.148 4.195 4.340 0.005 0.000 0.238 80 R C 2.091 178.331 176.300 -0.099 0.000 1.136 80 R CA 1.572 57.550 56.100 -0.202 0.000 0.959 80 R CB -0.456 29.673 30.300 -0.285 0.000 0.856 80 R HN 0.283 nan 8.270 nan 0.000 0.437 81 F N 0.571 120.495 119.950 -0.044 0.000 2.102 81 F HA -0.099 4.431 4.527 0.005 0.000 0.298 81 F C 2.456 178.227 175.800 -0.048 0.000 1.105 81 F CA 0.923 58.873 58.000 -0.084 0.000 1.239 81 F CB -0.832 38.082 39.000 -0.142 0.000 0.991 81 F HN -0.109 nan 8.300 nan 0.000 0.474 82 R N 0.519 121.092 120.500 0.121 0.000 2.094 82 R HA -0.200 4.143 4.340 0.005 0.000 0.239 82 R C 2.111 178.484 176.300 0.122 0.000 1.137 82 R CA 1.884 58.034 56.100 0.084 0.000 0.943 82 R CB -0.469 29.848 30.300 0.029 0.000 0.850 82 R HN 0.191 nan 8.270 nan 0.000 0.433 83 N N 0.259 118.999 118.700 0.066 0.000 2.061 83 N HA -0.221 4.523 4.740 0.005 0.000 0.193 83 N C 1.657 177.203 175.510 0.060 0.000 1.030 83 N CA 1.540 54.619 53.050 0.048 0.000 0.856 83 N CB -0.362 38.132 38.487 0.012 0.000 1.023 83 N HN 0.240 nan 8.380 nan 0.000 0.424 84 E N 0.116 120.361 120.200 0.075 0.000 2.072 84 E HA -0.090 4.263 4.350 0.005 0.000 0.191 84 E C 1.772 178.409 176.600 0.062 0.000 0.985 84 E CA 0.592 57.027 56.400 0.058 0.000 0.801 84 E CB -0.450 29.287 29.700 0.063 0.000 0.750 84 E HN 0.336 nan 8.360 nan 0.000 0.452 85 F N 1.485 121.414 119.950 -0.034 0.000 2.065 85 F HA -0.221 4.309 4.527 0.006 0.000 0.298 85 F C 2.115 177.892 175.800 -0.038 0.000 1.112 85 F CA 1.932 59.906 58.000 -0.044 0.000 1.212 85 F CB -0.149 38.823 39.000 -0.046 0.000 0.975 85 F HN 0.034 nan 8.300 nan 0.000 0.476 86 E N 0.657 120.894 120.200 0.062 0.000 2.110 86 E HA -0.211 4.142 4.350 0.005 0.000 0.193 86 E C 2.182 178.704 176.600 -0.129 0.000 0.988 86 E CA 1.265 57.629 56.400 -0.060 0.000 0.804 86 E CB -0.278 29.453 29.700 0.051 0.000 0.745 86 E HN 0.492 nan 8.360 nan 0.000 0.458 87 K N 0.288 120.640 120.400 -0.080 0.000 2.032 87 K HA -0.113 4.210 4.320 0.005 0.000 0.209 87 K C 2.278 178.803 176.600 -0.126 0.000 1.048 87 K CA 1.177 57.416 56.287 -0.080 0.000 0.927 87 K CB -0.195 32.279 32.500 -0.043 0.000 0.712 87 K HN 0.092 nan 8.250 nan 0.000 0.441 88 I N 0.615 121.081 120.570 -0.172 0.000 2.163 88 I HA -0.382 3.791 4.170 0.005 0.000 0.243 88 I C 2.327 178.283 176.117 -0.269 0.000 1.085 88 I CA 1.008 62.185 61.300 -0.205 0.000 1.347 88 I CB -0.380 37.486 38.000 -0.224 0.000 1.044 88 I HN 0.274 nan 8.210 nan 0.000 0.408 89 C N 0.481 119.531 119.300 -0.417 0.000 2.403 89 C HA -0.171 4.292 4.460 0.005 0.000 0.279 89 C C 2.552 177.418 174.990 -0.206 0.000 1.269 89 C CA 0.939 59.730 59.018 -0.378 0.000 1.774 89 C CB -1.410 26.056 27.740 -0.458 0.000 1.993 89 C HN 0.408 nan 8.230 nan 0.000 0.496 90 R N 0.482 120.888 120.500 -0.157 0.000 2.320 90 R HA 0.179 4.522 4.340 0.005 0.000 0.211 90 R C 1.307 177.556 176.300 -0.085 0.000 0.931 90 R CA 0.734 56.773 56.100 -0.102 0.000 1.071 90 R CB -0.280 29.974 30.300 -0.077 0.000 1.025 90 R HN 0.446 nan 8.270 nan 0.000 0.495 91 K N -0.220 120.122 120.400 -0.098 0.000 3.035 91 K HA -0.293 4.030 4.320 0.005 0.000 0.262 91 K C 0.712 177.277 176.600 -0.058 0.000 1.024 91 K CA 1.846 58.088 56.287 -0.075 0.000 0.748 91 K CB -3.049 29.414 32.500 -0.062 0.000 1.247 91 K HN 0.688 nan 8.250 nan 0.000 0.482 92 E N -1.424 118.740 120.200 -0.059 0.000 2.166 92 E HA 0.588 4.941 4.350 0.005 0.000 0.192 92 E C 1.515 178.093 176.600 -0.038 0.000 0.967 92 E CA 1.283 57.657 56.400 -0.044 0.000 0.840 92 E CB 0.137 29.812 29.700 -0.041 0.000 0.795 92 E HN 2.185 nan 8.360 nan 0.000 0.470 93 V N -0.023 119.864 119.914 -0.045 0.000 2.417 93 V HA 0.812 4.935 4.120 0.005 0.000 0.291 93 V C 0.124 176.194 176.094 -0.039 0.000 1.024 93 V CA -0.438 61.841 62.300 -0.035 0.000 0.861 93 V CB 1.017 32.822 31.823 -0.029 0.000 0.985 93 V HN 0.408 nan 8.190 nan 0.000 0.436 94 K N 5.678 126.061 120.400 -0.029 0.000 2.562 94 K HA 0.724 5.047 4.320 0.005 0.000 0.206 94 K C -2.222 174.366 176.600 -0.020 0.000 1.033 94 K CA -1.247 55.022 56.287 -0.029 0.000 1.029 94 K CB 0.016 32.498 32.500 -0.030 0.000 1.393 94 K HN 0.838 nan 8.250 nan 0.000 0.539 95 P HA 0.125 nan 4.420 nan 0.000 0.270 95 P C 1.050 178.342 177.300 -0.013 0.000 1.227 95 P CA -0.756 62.343 63.100 -0.002 0.000 0.788 95 P CB 0.720 32.434 31.700 0.023 0.000 0.926 96 L N 1.673 122.885 121.223 -0.020 0.000 1.937 96 L HA 0.061 4.404 4.340 0.005 0.000 0.213 96 L C 1.731 178.575 176.870 -0.044 0.000 1.077 96 L CA 2.523 57.342 54.840 -0.035 0.000 0.758 96 L CB -1.465 40.569 42.059 -0.042 0.000 0.888 96 L HN 0.544 nan 8.230 nan 0.000 0.433 97 G N -0.731 108.038 108.800 -0.052 0.000 3.523 97 G HA2 0.228 4.191 3.960 0.005 0.000 0.270 97 G HA3 0.228 4.191 3.960 0.005 0.000 0.270 97 G C -0.032 174.833 174.900 -0.058 0.000 1.134 97 G CA -0.287 44.773 45.100 -0.066 0.000 0.825 97 G HN 0.221 nan 8.290 nan 0.000 0.534 98 L N 1.925 123.128 121.223 -0.033 0.000 2.416 98 L HA 0.429 4.772 4.340 0.005 0.000 0.272 98 L C 0.153 177.010 176.870 -0.022 0.000 1.161 98 L CA 0.295 55.127 54.840 -0.014 0.000 0.845 98 L CB 0.917 42.987 42.059 0.020 0.000 1.119 98 L HN -0.031 nan 8.230 nan 0.000 0.464 99 T N 4.294 118.835 114.554 -0.021 0.000 2.829 99 T HA 0.608 4.962 4.350 0.005 0.000 0.282 99 T C -0.525 174.183 174.700 0.012 0.000 0.990 99 T CA -0.544 61.547 62.100 -0.015 0.000 1.028 99 T CB 1.431 70.283 68.868 -0.027 0.000 0.951 99 T HN 0.357 nan 8.240 nan 0.000 0.460 100 V N 3.920 123.841 119.914 0.012 0.000 2.487 100 V HA 0.476 4.599 4.120 0.005 0.000 0.298 100 V C -0.617 175.498 176.094 0.035 0.000 1.028 100 V CA -0.894 61.420 62.300 0.025 0.000 0.860 100 V CB 1.665 33.487 31.823 -0.002 0.000 0.991 100 V HN 0.794 nan 8.190 nan 0.000 0.427 101 M N 5.122 124.759 119.600 0.061 0.000 2.180 101 M HA 0.534 5.017 4.480 0.005 0.000 0.350 101 M C 0.100 176.445 176.300 0.075 0.000 1.125 101 M CA 0.012 55.353 55.300 0.069 0.000 1.031 101 M CB 1.336 33.990 32.600 0.090 0.000 1.623 101 M HN 0.388 nan 8.290 nan 0.000 0.451 102 R N 1.951 122.488 120.500 0.062 0.000 2.724 102 R HA 0.250 4.593 4.340 0.005 0.000 0.284 102 R C -0.612 175.733 176.300 0.075 0.000 1.481 102 R CA -0.320 55.820 56.100 0.066 0.000 1.652 102 R CB 0.348 30.671 30.300 0.038 0.000 1.175 102 R HN 0.599 nan 8.270 nan 0.000 0.613 103 D N 1.023 121.479 120.400 0.094 0.000 2.328 103 D HA -0.005 4.638 4.640 0.005 0.000 0.226 103 D C 0.436 176.788 176.300 0.088 0.000 1.066 103 D CA 0.624 54.675 54.000 0.085 0.000 0.861 103 D CB 0.640 41.492 40.800 0.086 0.000 0.912 103 D HN 0.209 nan 8.370 nan 0.000 0.521 104 V N -1.845 118.134 119.914 0.108 0.000 2.808 104 V HA 0.716 4.839 4.120 0.005 0.000 0.308 104 V C -0.249 175.910 176.094 0.108 0.000 1.099 104 V CA -0.894 61.475 62.300 0.115 0.000 0.920 104 V CB 1.809 33.731 31.823 0.166 0.000 1.014 104 V HN 0.001 nan 8.190 nan 0.000 0.425 105 T N 2.265 116.870 114.554 0.084 0.000 2.924 105 T HA 0.853 5.206 4.350 0.005 0.000 0.291 105 T C -0.711 174.031 174.700 0.071 0.000 1.045 105 T CA -0.723 61.418 62.100 0.069 0.000 1.015 105 T CB 2.305 71.200 68.868 0.045 0.000 1.103 105 T HN 1.183 nan 8.240 nan 0.000 0.496 106 I N 1.639 122.245 120.570 0.060 0.000 2.722 106 I HA 0.625 4.798 4.170 0.005 0.000 0.295 106 I C -1.301 174.839 176.117 0.039 0.000 1.161 106 I CA -0.490 60.846 61.300 0.060 0.000 1.032 106 I CB 2.170 40.219 38.000 0.081 0.000 1.244 106 I HN 1.131 nan 8.210 nan 0.000 0.421 107 S N 4.885 120.606 115.700 0.034 0.000 2.564 107 S HA 1.017 5.490 4.470 0.005 0.000 0.274 107 S C -0.602 174.012 174.600 0.022 0.000 1.124 107 S CA -0.599 57.616 58.200 0.024 0.000 0.869 107 S CB 2.166 65.379 63.200 0.021 0.000 1.105 107 S HN 1.019 nan 8.310 nan 0.000 0.472 115 E N -0.022 120.187 120.200 0.014 0.000 2.311 115 E HA 0.599 4.953 4.350 0.005 0.000 0.281 115 E C -0.669 175.939 176.600 0.013 0.000 0.905 115 E CA -0.075 56.329 56.400 0.007 0.000 0.778 115 E CB 1.477 31.177 29.700 -0.001 0.000 1.240 115 E HN 0.968 nan 8.360 nan 0.000 0.410 116 K N 4.027 124.432 120.400 0.009 0.000 2.174 116 K HA 0.678 5.001 4.320 0.005 0.000 0.275 116 K C -0.061 176.543 176.600 0.008 0.000 1.015 116 K CA -0.253 56.046 56.287 0.020 0.000 0.933 116 K CB 0.736 33.247 32.500 0.019 0.000 1.025 116 K HN 0.543 nan 8.250 nan 0.000 0.463 117 M N 2.527 122.146 119.600 0.031 0.000 2.436 117 M HA 0.472 4.955 4.480 0.005 0.000 0.331 117 M C -0.251 176.074 176.300 0.043 0.000 1.135 117 M CA -0.756 54.544 55.300 -0.000 0.000 0.987 117 M CB 1.525 34.117 32.600 -0.012 0.000 1.687 117 M HN 0.501 nan 8.290 nan 0.000 0.445 118 I N 2.527 123.101 120.570 0.006 0.000 2.533 118 I HA 0.022 4.195 4.170 0.005 0.000 0.284 118 I C 1.140 177.388 176.117 0.218 0.000 1.109 118 I CA 0.241 61.585 61.300 0.073 0.000 1.412 118 I CB 0.813 38.794 38.000 -0.032 0.000 1.396 118 I HN 0.866 nan 8.210 nan 0.000 0.543 119 T N 1.786 116.475 114.554 0.225 0.000 2.959 119 T HA 0.211 4.565 4.350 0.005 0.000 0.254 119 T C 0.308 175.137 174.700 0.216 0.000 1.003 119 T CA -0.266 61.990 62.100 0.260 0.000 0.950 119 T CB 0.456 69.451 68.868 0.212 0.000 1.090 119 T HN 0.599 nan 8.240 nan 0.000 0.503 120 K N 1.121 121.645 120.400 0.207 0.000 2.578 120 K HA 0.529 4.852 4.320 0.005 0.000 0.269 120 K C -2.045 174.670 176.600 0.191 0.000 0.941 120 K CA -0.861 55.539 56.287 0.187 0.000 0.847 120 K CB 2.637 35.222 32.500 0.141 0.000 1.397 120 K HN 0.089 nan 8.250 nan 0.000 0.422 121 V N -0.141 119.899 119.914 0.210 0.000 2.588 121 V HA 0.616 4.740 4.120 0.005 0.000 0.304 121 V C -1.085 175.090 176.094 0.137 0.000 1.042 121 V CA -0.647 61.758 62.300 0.174 0.000 0.877 121 V CB 1.587 33.544 31.823 0.223 0.000 0.996 121 V HN 0.822 nan 8.190 nan 0.000 0.425 122 Q N 1.357 121.180 119.800 0.038 0.000 2.399 122 Q HA 0.501 4.844 4.340 0.005 0.000 0.276 122 Q C -1.275 174.620 176.000 -0.175 0.000 1.098 122 Q CA -0.772 54.960 55.803 -0.118 0.000 0.827 122 Q CB 2.030 30.696 28.738 -0.119 0.000 1.386 122 Q HN 0.938 nan 8.270 nan 0.000 0.443 123 D N 1.392 121.566 120.400 -0.376 0.000 2.760 123 D HA -0.150 4.493 4.640 0.005 0.000 0.244 123 D C -0.246 175.960 176.300 -0.156 0.000 1.123 123 D CA 0.693 54.507 54.000 -0.310 0.000 0.719 123 D CB -1.182 39.492 40.800 -0.211 0.000 1.045 123 D HN 0.545 nan 8.370 nan 0.000 0.426 124 F N -0.700 119.211 119.950 -0.065 0.000 2.639 124 F HA 0.172 4.702 4.527 0.005 0.000 0.300 124 F C 2.041 177.831 175.800 -0.018 0.000 1.109 124 F CA -0.588 57.396 58.000 -0.027 0.000 1.335 124 F CB -0.162 38.841 39.000 0.004 0.000 1.014 124 F HN -0.031 nan 8.300 nan 0.000 0.537 125 Q N 0.769 120.585 119.800 0.026 0.000 2.291 125 Q HA -0.217 4.127 4.340 0.005 0.000 0.206 125 Q C 0.702 176.477 176.000 -0.374 0.000 0.976 125 Q CA 1.848 57.500 55.803 -0.252 0.000 0.875 125 Q CB -0.465 28.038 28.738 -0.392 0.000 0.927 125 Q HN 0.503 nan 8.270 nan 0.000 0.450 126 E N 1.161 121.280 120.200 -0.135 0.000 2.463 126 E HA 0.073 4.426 4.350 0.005 0.000 0.193 126 E C -0.818 175.783 176.600 0.002 0.000 1.041 126 E CA -0.075 56.267 56.400 -0.096 0.000 0.879 126 E CB 0.096 29.751 29.700 -0.076 0.000 0.997 126 E HN 0.297 nan 8.360 nan 0.000 0.478 127 D N -0.386 120.063 120.400 0.082 0.000 2.280 127 D HA 0.154 4.797 4.640 0.005 0.000 0.236 127 D C 0.928 177.326 176.300 0.164 0.000 1.082 127 D CA 0.123 54.185 54.000 0.105 0.000 0.834 127 D CB 1.375 42.236 40.800 0.102 0.000 1.100 127 D HN 0.061 nan 8.370 nan 0.000 0.486 128 K N 3.816 124.298 120.400 0.138 0.000 2.057 128 K HA -0.122 4.201 4.320 0.005 0.000 0.206 128 K C 1.605 178.325 176.600 0.201 0.000 1.050 128 K CA 1.114 57.511 56.287 0.184 0.000 0.935 128 K CB -0.396 32.178 32.500 0.123 0.000 0.715 128 K HN 0.527 nan 8.250 nan 0.000 0.439 129 E N 0.045 120.333 120.200 0.146 0.000 2.112 129 E HA -0.020 4.334 4.350 0.005 0.000 0.190 129 E C 2.104 178.847 176.600 0.238 0.000 0.979 129 E CA 0.704 57.206 56.400 0.169 0.000 0.814 129 E CB -0.132 29.640 29.700 0.118 0.000 0.762 129 E HN 0.328 nan 8.360 nan 0.000 0.460 130 L N 0.175 121.426 121.223 0.047 0.000 2.056 130 L HA -0.107 4.236 4.340 0.005 0.000 0.207 130 L C 2.171 178.978 176.870 -0.105 0.000 1.078 130 L CA 1.177 55.805 54.840 -0.354 0.000 0.749 130 L CB -0.765 40.743 42.059 -0.918 0.000 0.901 130 L HN 0.073 nan 8.230 nan 0.000 0.433 131 F N 0.140 120.138 119.950 0.080 0.000 2.451 131 F HA -0.099 4.431 4.527 0.005 0.000 0.299 131 F C 2.413 178.357 175.800 0.239 0.000 1.101 131 F CA 0.779 58.936 58.000 0.263 0.000 1.436 131 F CB -0.293 38.845 39.000 0.231 0.000 1.074 131 F HN -0.012 nan 8.300 nan 0.000 0.553 132 R N -1.439 119.165 120.500 0.173 0.000 2.193 132 R HA -0.231 4.112 4.340 0.005 0.000 0.229 132 R C 1.995 178.381 176.300 0.143 0.000 1.110 132 R CA 1.478 57.654 56.100 0.127 0.000 0.988 132 R CB -0.697 29.742 30.300 0.231 0.000 0.871 132 R HN 0.458 nan 8.270 nan 0.000 0.458 133 Y N 0.230 120.557 120.300 0.045 0.000 2.165 133 Y HA -0.356 4.197 4.550 0.005 0.000 0.286 133 Y C 2.206 178.133 175.900 0.045 0.000 1.155 133 Y CA 1.587 59.683 58.100 -0.007 0.000 1.164 133 Y CB -0.134 38.108 38.460 -0.364 0.000 0.978 133 Y HN 0.056 nan 8.280 nan 0.000 0.513 134 C N -0.424 118.823 119.300 -0.089 0.000 2.432 134 C HA -0.108 4.356 4.460 0.005 0.000 0.280 134 C C 2.540 177.442 174.990 -0.147 0.000 1.353 134 C CA 1.544 60.507 59.018 -0.092 0.000 1.766 134 C CB -1.569 25.940 27.740 -0.385 0.000 1.924 134 C HN 0.771 nan 8.230 nan 0.000 0.509 135 T N -2.127 112.265 114.554 -0.270 0.000 3.086 135 T HA 0.201 4.554 4.350 0.005 0.000 0.250 135 T C 0.245 174.894 174.700 -0.085 0.000 1.074 135 T CA -0.087 61.910 62.100 -0.171 0.000 0.988 135 T CB -0.258 68.509 68.868 -0.169 0.000 0.988 135 T HN 0.207 nan 8.240 nan 0.000 0.530 136 L N 4.242 125.418 121.223 -0.077 0.000 2.418 136 L HA 0.340 4.683 4.340 0.005 0.000 0.274 136 L C -1.385 175.464 176.870 -0.034 0.000 1.135 136 L CA -1.919 52.906 54.840 -0.024 0.000 0.870 136 L CB 1.169 43.235 42.059 0.012 0.000 1.154 136 L HN -0.115 nan 8.230 nan 0.000 0.462 137 P HA -0.149 nan 4.420 nan 0.000 0.220 137 P C 0.774 178.079 177.300 0.009 0.000 1.148 137 P CA 1.112 64.201 63.100 -0.019 0.000 0.803 137 P CB 0.423 32.115 31.700 -0.012 0.000 0.782 138 E N -0.318 119.910 120.200 0.048 0.000 2.106 138 E HA -0.102 4.251 4.350 0.005 0.000 0.192 138 E C 2.121 178.832 176.600 0.185 0.000 0.984 138 E CA 0.835 57.307 56.400 0.119 0.000 0.806 138 E CB -0.653 29.121 29.700 0.123 0.000 0.750 138 E HN 0.166 nan 8.360 nan 0.000 0.458 139 I N 0.364 120.990 120.570 0.094 0.000 2.315 139 I HA -0.191 3.982 4.170 0.005 0.000 0.248 139 I C 2.054 178.195 176.117 0.039 0.000 1.117 139 I CA 1.264 62.624 61.300 0.100 0.000 1.404 139 I CB -0.688 37.238 38.000 -0.123 0.000 1.071 139 I HN 0.180 nan 8.210 nan 0.000 0.419 140 L N 0.739 121.916 121.223 -0.077 0.000 2.162 140 L HA -0.120 4.223 4.340 0.005 0.000 0.205 140 L C 2.965 179.755 176.870 -0.132 0.000 1.086 140 L CA 1.122 55.858 54.840 -0.174 0.000 0.778 140 L CB -0.924 41.030 42.059 -0.176 0.000 0.928 140 L HN 0.164 nan 8.230 nan 0.000 0.446 141 K N -0.038 120.302 120.400 -0.100 0.000 2.218 141 K HA -0.239 4.084 4.320 0.005 0.000 0.205 141 K C 1.656 178.053 176.600 -0.338 0.000 1.046 141 K CA 2.018 58.182 56.287 -0.206 0.000 0.933 141 K CB -1.186 31.182 32.500 -0.220 0.000 0.728 141 K HN 0.389 nan 8.250 nan 0.000 0.454 142 Y N -0.658 119.506 120.300 -0.226 0.000 2.343 142 Y HA 0.042 4.595 4.550 0.005 0.000 0.294 142 Y C 2.559 178.270 175.900 -0.315 0.000 1.122 142 Y CA 0.486 58.356 58.100 -0.383 0.000 1.173 142 Y CB 0.152 38.251 38.460 -0.602 0.000 1.077 142 Y HN -0.032 nan 8.280 nan 0.000 0.542 143 V N 0.533 120.438 119.914 -0.016 0.000 2.324 143 V HA -0.350 3.773 4.120 0.005 0.000 0.250 143 V C 2.195 178.294 176.094 0.009 0.000 1.060 143 V CA 2.354 64.683 62.300 0.048 0.000 1.042 143 V CB -0.556 31.044 31.823 -0.372 0.000 0.650 143 V HN 0.434 nan 8.190 nan 0.000 0.450 144 E N -0.731 119.388 120.200 -0.135 0.000 2.160 144 E HA -0.267 4.086 4.350 0.005 0.000 0.195 144 E C 2.182 178.657 176.600 -0.209 0.000 0.991 144 E CA 1.755 58.068 56.400 -0.145 0.000 0.810 144 E CB -0.225 29.378 29.700 -0.162 0.000 0.742 144 E HN 0.703 nan 8.360 nan 0.000 0.466 145 C N -0.058 119.008 119.300 -0.389 0.000 2.410 145 C HA -0.136 4.327 4.460 0.005 0.000 0.281 145 C C 2.021 176.619 174.990 -0.654 0.000 1.318 145 C CA 0.622 59.273 59.018 -0.612 0.000 1.776 145 C CB -1.182 26.010 27.740 -0.913 0.000 1.942 145 C HN 0.466 nan 8.230 nan 0.000 0.508 146 F N 0.702 120.568 119.950 -0.140 0.000 2.383 146 F HA 0.035 4.565 4.527 0.004 0.000 0.287 146 F C 2.634 178.430 175.800 -0.006 0.000 1.069 146 F CA 1.307 59.269 58.000 -0.063 0.000 1.402 146 F CB -1.222 37.754 39.000 -0.040 0.000 1.116 146 F HN 0.149 nan 8.300 nan 0.000 0.549 147 T N -2.450 112.200 114.554 0.161 0.000 3.031 147 T HA 0.542 4.895 4.350 0.005 0.000 0.254 147 T C 1.213 175.934 174.700 0.036 0.000 1.060 147 T CA 0.485 62.647 62.100 0.104 0.000 1.135 147 T CB -0.306 68.621 68.868 0.098 0.000 0.896 147 T HN 0.530 nan 8.240 nan 0.000 0.472 148 G N 2.210 111.003 108.800 -0.011 0.000 2.655 148 G HA2 -0.034 3.929 3.960 0.005 0.000 0.680 148 G HA3 -0.034 3.929 3.960 0.005 0.000 0.680 148 G C -2.338 172.539 174.900 -0.038 0.000 1.302 148 G CA -0.331 44.751 45.100 -0.031 0.000 0.872 148 G HN 0.169 nan 8.290 nan 0.000 0.540 149 P HA 0.049 nan 4.420 nan 0.000 0.233 149 P C 0.118 177.402 177.300 -0.026 0.000 1.167 149 P CA 0.622 63.697 63.100 -0.041 0.000 0.770 149 P CB 0.012 31.688 31.700 -0.039 0.000 0.837 150 N N 1.323 120.016 118.700 -0.013 0.000 2.457 150 N HA 0.302 5.045 4.740 0.005 0.000 0.250 150 N C -0.148 175.366 175.510 0.008 0.000 0.982 150 N CA -0.228 52.822 53.050 -0.001 0.000 0.941 150 N CB 1.194 39.682 38.487 0.002 0.000 1.120 150 N HN 0.163 nan 8.380 nan 0.000 0.505 151 I N 2.028 122.608 120.570 0.017 0.000 2.436 151 I HA 0.389 4.562 4.170 0.005 0.000 0.289 151 I C -0.268 175.906 176.117 0.096 0.000 1.010 151 I CA -0.672 60.654 61.300 0.044 0.000 1.098 151 I CB 1.590 39.588 38.000 -0.004 0.000 1.266 151 I HN 0.087 nan 8.210 nan 0.000 0.434 152 M N 4.709 124.381 119.600 0.121 0.000 2.227 152 M HA 0.477 4.960 4.480 0.005 0.000 0.335 152 M C -0.127 176.310 176.300 0.228 0.000 1.053 152 M CA -0.693 54.684 55.300 0.128 0.000 0.973 152 M CB 1.659 34.267 32.600 0.014 0.000 1.623 152 M HN 0.653 nan 8.290 nan 0.000 0.434 153 A N 4.836 127.811 122.820 0.258 0.000 2.310 153 A HA 0.501 4.824 4.320 0.005 0.000 0.300 153 A C 0.831 178.454 177.584 0.065 0.000 1.269 153 A CA -0.293 51.841 52.037 0.161 0.000 0.909 153 A CB 0.247 19.399 19.000 0.253 0.000 1.144 153 A HN 0.889 nan 8.150 nan 0.000 0.540 154 M N 0.637 120.233 119.600 -0.008 0.000 2.556 154 M HA 0.121 4.604 4.480 0.005 0.000 0.264 154 M C 0.404 176.852 176.300 0.246 0.000 1.163 154 M CA 1.267 56.607 55.300 0.065 0.000 1.186 154 M CB -0.728 31.800 32.600 -0.121 0.000 1.321 154 M HN 0.868 nan 8.290 nan 0.000 0.485 155 H N 0.543 119.666 119.070 0.088 0.000 2.689 155 H HA 0.412 4.971 4.556 0.005 0.000 0.346 155 H C -1.011 174.316 175.328 -0.001 0.000 1.037 155 H CA -0.586 55.548 56.048 0.144 0.000 1.234 155 H CB 1.272 31.265 29.762 0.385 0.000 1.572 155 H HN 0.061 nan 8.280 nan 0.000 0.524 156 T N 3.511 117.736 114.554 -0.548 0.000 2.807 156 T HA 0.625 4.979 4.350 0.005 0.000 0.279 156 T C -0.225 174.028 174.700 -0.746 0.000 0.993 156 T CA -0.980 60.665 62.100 -0.759 0.000 0.970 156 T CB 0.991 69.047 68.868 -1.354 0.000 0.950 156 T HN 0.473 nan 8.240 nan 0.000 0.441 157 M N 3.240 122.637 119.600 -0.339 0.000 2.446 157 M HA 0.502 4.986 4.480 0.005 0.000 0.294 157 M C -1.473 174.928 176.300 0.168 0.000 1.158 157 M CA -0.826 54.450 55.300 -0.039 0.000 0.899 157 M CB 3.059 35.716 32.600 0.096 0.000 1.687 157 M HN 0.570 nan 8.290 nan 0.000 0.455 158 L N 3.793 125.141 121.223 0.208 0.000 2.325 158 L HA 0.663 5.006 4.340 0.005 0.000 0.281 158 L C -1.563 175.300 176.870 -0.012 0.000 1.004 158 L CA -0.617 54.233 54.840 0.018 0.000 0.823 158 L CB 1.288 43.350 42.059 0.005 0.000 1.236 158 L HN 0.663 nan 8.230 nan 0.000 0.415 159 I N 4.136 124.636 120.570 -0.116 0.000 2.354 159 I HA 0.322 4.495 4.170 0.005 0.000 0.292 159 I C -0.292 175.773 176.117 -0.085 0.000 0.989 159 I CA -0.264 61.017 61.300 -0.032 0.000 1.188 159 I CB 1.558 39.578 38.000 0.034 0.000 1.342 159 I HN 0.481 nan 8.210 nan 0.000 0.457 160 N N 5.592 124.300 118.700 0.013 0.000 2.918 160 N HA 0.136 4.879 4.740 0.005 0.000 0.270 160 N C -0.585 175.045 175.510 0.201 0.000 1.536 160 N CA -0.531 52.551 53.050 0.053 0.000 0.877 160 N CB 0.510 39.066 38.487 0.114 0.000 1.190 160 N HN 0.438 nan 8.380 nan 0.000 0.492 161 K N 2.597 123.059 120.400 0.102 0.000 2.383 161 K HA 0.200 4.523 4.320 0.005 0.000 0.286 161 K C -2.285 174.252 176.600 -0.105 0.000 1.051 161 K CA -1.352 54.962 56.287 0.045 0.000 0.974 161 K CB 0.592 33.116 32.500 0.040 0.000 0.968 161 K HN 0.312 nan 8.250 nan 0.000 0.475 162 P HA 0.225 nan 4.420 nan 0.000 0.276 162 P C -2.736 174.274 177.300 -0.483 0.000 1.261 162 P CA -2.073 60.601 63.100 -0.710 0.000 0.800 162 P CB -0.016 31.455 31.700 -0.381 0.000 1.066 163 P HA 0.097 nan 4.420 nan 0.000 0.265 163 P C -0.019 177.185 177.300 -0.160 0.000 1.222 163 P CA 0.658 63.599 63.100 -0.266 0.000 0.767 163 P CB 0.031 31.597 31.700 -0.223 0.000 0.801 174 L N 3.505 124.668 121.223 -0.099 0.000 2.360 174 L HA 0.813 5.156 4.340 0.005 0.000 0.271 174 L C 0.573 177.370 176.870 -0.122 0.000 1.057 174 L CA -0.593 54.159 54.840 -0.148 0.000 0.803 174 L CB 1.025 42.975 42.059 -0.180 0.000 1.207 174 L HN 0.593 nan 8.230 nan 0.000 0.445 175 H N 0.403 119.292 119.070 -0.301 0.000 2.902 175 H HA 0.408 4.968 4.556 0.006 0.000 0.297 175 H C -1.791 173.518 175.328 -0.032 0.000 1.406 175 H CA -1.126 54.819 56.048 -0.170 0.000 1.134 175 H CB 1.579 31.311 29.762 -0.050 0.000 1.833 175 H HN 0.553 nan 8.280 nan 0.000 0.527 176 Q N 0.526 120.581 119.800 0.425 0.000 2.327 176 Q HA 0.182 4.525 4.340 0.005 0.000 0.270 176 Q C -0.386 175.820 176.000 0.343 0.000 1.022 176 Q CA -0.806 55.194 55.803 0.329 0.000 0.773 176 Q CB 2.233 31.152 28.738 0.302 0.000 1.251 176 Q HN 0.490 nan 8.270 nan 0.000 0.457 177 D N 1.579 122.199 120.400 0.367 0.000 2.190 177 D HA -0.178 4.465 4.640 0.005 0.000 0.200 177 D C 1.458 177.434 176.300 -0.540 0.000 0.992 177 D CA 1.094 55.120 54.000 0.043 0.000 0.854 177 D CB 0.312 41.202 40.800 0.151 0.000 0.936 177 D HN 0.395 nan 8.370 nan 0.000 0.462 178 L N 0.279 121.338 121.223 -0.274 0.000 2.265 178 L HA -0.155 4.188 4.340 0.005 0.000 0.215 178 L C 2.029 178.674 176.870 -0.375 0.000 1.117 178 L CA 1.381 56.023 54.840 -0.331 0.000 0.782 178 L CB -0.514 41.502 42.059 -0.070 0.000 0.914 178 L HN 0.069 nan 8.230 nan 0.000 0.441 179 H N -1.778 117.029 119.070 -0.438 0.000 2.426 179 H HA -0.252 4.307 4.556 0.005 0.000 0.298 179 H C 1.378 176.349 175.328 -0.595 0.000 1.107 179 H CA 2.202 57.906 56.048 -0.574 0.000 1.298 179 H CB -0.179 29.017 29.762 -0.942 0.000 1.377 179 H HN 0.510 nan 8.280 nan 0.000 0.519 180 Y N -1.300 118.672 120.300 -0.547 0.000 2.466 180 Y HA 0.124 4.677 4.550 0.005 0.000 0.272 180 Y C -0.195 175.517 175.900 -0.313 0.000 1.169 180 Y CA -0.370 57.474 58.100 -0.426 0.000 1.285 180 Y CB 0.400 38.660 38.460 -0.334 0.000 1.078 180 Y HN 0.046 nan 8.280 nan 0.000 0.523 181 F N 2.197 121.875 119.950 -0.454 0.000 2.347 181 F HA 0.370 4.900 4.527 0.005 0.000 0.366 181 F C -2.361 172.849 175.800 -0.984 0.000 1.107 181 F CA -4.243 53.141 58.000 -1.026 0.000 1.058 181 F CB 0.943 39.114 39.000 -1.381 0.000 1.236 181 F HN -0.136 nan 8.300 nan 0.000 0.456 182 P HA 0.223 nan 4.420 nan 0.000 0.208 182 P C -1.236 175.997 177.300 -0.111 0.000 1.837 182 P CA -0.048 62.891 63.100 -0.269 0.000 0.953 182 P CB -0.492 31.169 31.700 -0.065 0.000 1.870 183 F N -1.422 118.396 119.950 -0.219 0.000 2.654 183 F HA 0.779 5.309 4.527 0.005 0.000 0.308 183 F C -0.540 175.071 175.800 -0.315 0.000 1.108 183 F CA -1.219 56.585 58.000 -0.326 0.000 0.957 183 F CB 1.442 40.109 39.000 -0.555 0.000 1.309 183 F HN -0.307 nan 8.300 nan 0.000 0.446 184 R N 0.318 120.635 120.500 -0.306 0.000 2.817 184 R HA 0.563 4.906 4.340 0.005 0.000 0.268 184 R C -3.171 172.854 176.300 -0.460 0.000 1.027 184 R CA -2.367 53.529 56.100 -0.340 0.000 0.928 184 R CB 1.853 31.987 30.300 -0.277 0.000 1.228 184 R HN 0.361 nan 8.270 nan 0.000 0.469 185 P HA 0.035 nan 4.420 nan 0.000 0.271 185 P C 0.596 177.903 177.300 0.011 0.000 1.216 185 P CA 0.144 63.224 63.100 -0.032 0.000 0.771 185 P CB 0.507 32.234 31.700 0.045 0.000 0.864 186 S N 0.996 116.719 115.700 0.038 0.000 2.440 186 S HA -0.203 4.271 4.470 0.005 0.000 0.238 186 S C 1.072 175.698 174.600 0.044 0.000 1.010 186 S CA 1.434 59.651 58.200 0.027 0.000 0.972 186 S CB -0.893 62.358 63.200 0.085 0.000 0.774 186 S HN 0.383 nan 8.310 nan 0.000 0.501 187 D N 1.553 122.083 120.400 0.217 0.000 2.269 187 D HA 0.103 4.746 4.640 0.005 0.000 0.208 187 D C 1.160 177.618 176.300 0.264 0.000 0.963 187 D CA 0.610 54.832 54.000 0.370 0.000 0.864 187 D CB -0.228 40.796 40.800 0.374 0.000 0.936 187 D HN 0.421 nan 8.370 nan 0.000 0.505 188 L N 0.440 121.759 121.223 0.160 0.000 2.728 188 L HA 0.298 4.641 4.340 0.005 0.000 0.235 188 L C 0.081 177.029 176.870 0.130 0.000 1.197 188 L CA 0.003 54.928 54.840 0.141 0.000 0.992 188 L CB 0.208 42.320 42.059 0.088 0.000 1.263 188 L HN -0.153 nan 8.230 nan 0.000 0.484 189 I N -0.374 120.264 120.570 0.114 0.000 2.545 189 I HA 0.451 4.624 4.170 0.005 0.000 0.292 189 I C -1.005 175.161 176.117 0.081 0.000 1.040 189 I CA -0.735 60.631 61.300 0.110 0.000 1.068 189 I CB 2.999 41.050 38.000 0.086 0.000 1.251 189 I HN -0.318 nan 8.210 nan 0.000 0.424 190 V N 5.838 125.826 119.914 0.124 0.000 2.808 190 V HA 0.356 4.479 4.120 0.005 0.000 0.308 190 V C -1.039 175.077 176.094 0.036 0.000 1.099 190 V CA -0.557 61.752 62.300 0.015 0.000 0.920 190 V CB 2.065 33.803 31.823 -0.142 0.000 1.014 190 V HN 0.947 nan 8.190 nan 0.000 0.425 191 C N 6.623 125.777 119.300 -0.244 0.000 2.435 191 C HA 0.851 5.314 4.460 0.005 0.000 0.375 191 C C 0.661 175.485 174.990 -0.275 0.000 1.281 191 C CA 0.131 58.824 59.018 -0.542 0.000 1.963 191 C CB -0.126 26.894 27.740 -1.200 0.000 2.490 191 C HN 1.218 nan 8.230 nan 0.000 0.557 192 A N 6.071 128.859 122.820 -0.054 0.000 2.267 192 A HA 0.635 4.958 4.320 0.005 0.000 0.315 192 A C -1.202 176.481 177.584 0.166 0.000 1.297 192 A CA -0.347 51.699 52.037 0.014 0.000 0.865 192 A CB 0.310 19.487 19.000 0.294 0.000 1.165 192 A HN 1.037 nan 8.150 nan 0.000 0.513 193 W N 3.024 124.263 121.300 -0.102 0.000 2.475 193 W HA 0.564 5.228 4.660 0.006 0.000 0.320 193 W C -0.811 175.692 176.519 -0.028 0.000 1.022 193 W CA -0.007 57.327 57.345 -0.019 0.000 1.240 193 W CB 1.956 31.473 29.460 0.094 0.000 1.328 193 W HN 0.546 nan 8.180 nan 0.000 0.439 194 T N 4.765 119.219 114.554 -0.168 0.000 2.807 194 T HA 0.573 4.926 4.350 0.005 0.000 0.279 194 T C -0.079 174.419 174.700 -0.336 0.000 0.993 194 T CA -0.482 61.560 62.100 -0.095 0.000 0.970 194 T CB 1.426 70.324 68.868 0.050 0.000 0.950 194 T HN 0.527 nan 8.240 nan 0.000 0.441 195 A N 3.721 126.480 122.820 -0.102 0.000 2.451 195 A HA 0.351 4.674 4.320 0.005 0.000 0.266 195 A C 1.013 178.542 177.584 -0.090 0.000 1.119 195 A CA -0.153 51.817 52.037 -0.113 0.000 0.786 195 A CB -0.207 18.825 19.000 0.054 0.000 1.061 195 A HN 0.982 nan 8.150 nan 0.000 0.503 196 M N 1.525 121.040 119.600 -0.142 0.000 2.505 196 M HA 0.129 4.612 4.480 0.005 0.000 0.230 196 M C 0.545 176.826 176.300 -0.032 0.000 1.153 196 M CA 0.567 55.823 55.300 -0.073 0.000 0.997 196 M CB -0.266 32.261 32.600 -0.122 0.000 1.606 196 M HN 0.938 nan 8.290 nan 0.000 0.481 197 E N -2.005 118.189 120.200 -0.009 0.000 2.388 197 E HA 0.126 4.479 4.350 0.005 0.000 0.269 197 E C -1.147 175.499 176.600 0.076 0.000 1.172 197 E CA -0.932 55.492 56.400 0.041 0.000 0.887 197 E CB 0.653 30.376 29.700 0.039 0.000 1.544 197 E HN 0.119 nan 8.360 nan 0.000 0.451 198 H N 0.628 119.713 119.070 0.026 0.000 3.026 198 H HA 0.345 4.904 4.556 0.005 0.000 0.289 198 H C -0.690 174.666 175.328 0.046 0.000 1.022 198 H CA 0.519 56.589 56.048 0.036 0.000 1.477 198 H CB 0.098 29.876 29.762 0.028 0.000 1.510 198 H HN 0.301 nan 8.280 nan 0.000 0.535 199 I N 5.419 125.811 120.570 -0.297 0.000 2.382 199 I HA 0.210 4.384 4.170 0.005 0.000 0.286 199 I C 0.038 175.997 176.117 -0.263 0.000 1.002 199 I CA -0.366 60.844 61.300 -0.150 0.000 1.135 199 I CB 1.234 39.251 38.000 0.027 0.000 1.288 199 I HN 0.670 nan 8.210 nan 0.000 0.448 200 S N 5.220 120.841 115.700 -0.132 0.000 2.921 200 S HA 0.551 5.024 4.470 0.005 0.000 0.315 200 S C 0.811 175.392 174.600 -0.031 0.000 1.087 200 S CA -0.746 57.409 58.200 -0.075 0.000 0.877 200 S CB 1.416 64.641 63.200 0.042 0.000 1.340 200 S HN 0.545 nan 8.310 nan 0.000 0.622 201 R N 1.033 121.511 120.500 -0.038 0.000 2.115 201 R HA 0.254 4.597 4.340 0.005 0.000 0.226 201 R C 1.918 178.185 176.300 -0.055 0.000 1.100 201 R CA 1.248 57.299 56.100 -0.081 0.000 0.980 201 R CB -0.949 29.251 30.300 -0.167 0.000 0.875 201 R HN 0.533 nan 8.270 nan 0.000 0.445 202 N N 1.418 120.102 118.700 -0.026 0.000 2.120 202 N HA -0.132 4.611 4.740 0.005 0.000 0.188 202 N C 0.549 176.054 175.510 -0.008 0.000 1.024 202 N CA 1.530 54.571 53.050 -0.014 0.000 0.852 202 N CB -0.289 38.202 38.487 0.007 0.000 1.003 202 N HN 0.413 nan 8.380 nan 0.000 0.424 203 N N -0.556 118.147 118.700 0.006 0.000 2.279 203 N HA 0.179 4.922 4.740 0.005 0.000 0.226 203 N C 0.227 175.744 175.510 0.011 0.000 1.126 203 N CA 0.207 53.261 53.050 0.007 0.000 0.846 203 N CB 0.010 38.511 38.487 0.024 0.000 1.050 203 N HN 0.095 nan 8.380 nan 0.000 0.502 204 G N 0.549 109.353 108.800 0.007 0.000 2.545 204 G HA2 -0.231 3.732 3.960 0.005 0.000 0.279 204 G HA3 -0.231 3.732 3.960 0.005 0.000 0.279 204 G C 0.304 175.227 174.900 0.039 0.000 1.131 204 G CA -0.328 44.782 45.100 0.017 0.000 1.100 204 G HN 0.895 nan 8.290 nan 0.000 0.525 205 C N -0.108 119.204 119.300 0.020 0.000 2.633 205 C HA 0.770 5.233 4.460 0.005 0.000 0.345 205 C C 1.504 176.442 174.990 -0.086 0.000 1.384 205 C CA -1.428 57.587 59.018 -0.006 0.000 2.418 205 C CB 0.149 27.871 27.740 -0.030 0.000 2.425 205 C HN 0.697 nan 8.230 nan 0.000 0.705 206 L N 1.572 122.637 121.223 -0.264 0.000 2.416 206 L HA 0.416 4.760 4.340 0.005 0.000 0.272 206 L C 0.086 176.751 176.870 -0.342 0.000 1.161 206 L CA -0.073 54.530 54.840 -0.394 0.000 0.845 206 L CB 0.831 42.427 42.059 -0.771 0.000 1.119 206 L HN 0.652 nan 8.230 nan 0.000 0.464 207 V N 3.679 123.399 119.914 -0.323 0.000 2.547 207 V HA 0.559 4.682 4.120 0.005 0.000 0.299 207 V C -0.049 175.787 176.094 -0.431 0.000 1.040 207 V CA -0.688 61.368 62.300 -0.406 0.000 0.913 207 V CB 1.780 33.384 31.823 -0.364 0.000 0.992 207 V HN 0.546 nan 8.190 nan 0.000 0.449 208 V N 2.341 121.962 119.914 -0.488 0.000 2.876 208 V HA 0.695 4.818 4.120 0.005 0.000 0.312 208 V C -1.010 174.891 176.094 -0.321 0.000 1.085 208 V CA -0.975 61.052 62.300 -0.454 0.000 0.945 208 V CB 1.923 33.320 31.823 -0.709 0.000 1.017 208 V HN 0.558 nan 8.190 nan 0.000 0.428 209 L N 5.180 126.274 121.223 -0.216 0.000 2.287 209 L HA 0.559 4.902 4.340 0.005 0.000 0.280 209 L C -2.348 174.477 176.870 -0.074 0.000 1.055 209 L CA -1.328 53.431 54.840 -0.135 0.000 0.863 209 L CB 0.699 42.692 42.059 -0.111 0.000 1.245 209 L HN 0.508 nan 8.230 nan 0.000 0.432 210 P HA 0.174 nan 4.420 nan 0.000 0.266 210 P C 0.988 178.297 177.300 0.016 0.000 1.195 210 P CA 0.470 63.598 63.100 0.046 0.000 0.768 210 P CB 0.849 32.583 31.700 0.058 0.000 0.838 211 G N 2.072 110.920 108.800 0.079 0.000 2.184 211 G HA2 -0.317 3.646 3.960 0.005 0.000 0.264 211 G HA3 -0.317 3.646 3.960 0.005 0.000 0.264 211 G C 0.966 175.825 174.900 -0.068 0.000 0.975 211 G CA 0.740 45.862 45.100 0.035 0.000 0.642 211 G HN 0.618 nan 8.290 nan 0.000 0.536 212 T N -1.221 113.332 114.554 -0.002 0.000 3.085 212 T HA 0.054 4.408 4.350 0.005 0.000 0.263 212 T C 1.843 176.508 174.700 -0.059 0.000 1.127 212 T CA 1.555 63.628 62.100 -0.046 0.000 1.103 212 T CB -0.606 68.248 68.868 -0.024 0.000 0.921 212 T HN 0.977 nan 8.240 nan 0.000 0.510 213 H N 0.792 119.740 119.070 -0.203 0.000 2.543 213 H HA 0.197 4.756 4.556 0.004 0.000 0.286 213 H C 1.942 177.036 175.328 -0.389 0.000 1.037 213 H CA 0.825 56.644 56.048 -0.382 0.000 1.250 213 H CB -0.240 29.098 29.762 -0.706 0.000 1.373 213 H HN 0.316 nan 8.280 nan 0.000 0.580 214 K N 0.633 120.650 120.400 -0.638 0.000 2.400 214 K HA 0.136 4.460 4.320 0.005 0.000 0.194 214 K C 1.223 177.740 176.600 -0.137 0.000 1.033 214 K CA 0.325 56.389 56.287 -0.372 0.000 1.021 214 K CB 0.650 32.934 32.500 -0.360 0.000 0.808 214 K HN 0.433 nan 8.250 nan 0.000 0.505 215 G N 0.479 109.214 108.800 -0.110 0.000 2.532 215 G HA2 0.202 4.165 3.960 0.005 0.000 0.291 215 G HA3 0.202 4.165 3.960 0.005 0.000 0.291 215 G C -0.304 174.601 174.900 0.009 0.000 1.349 215 G CA -0.595 44.482 45.100 -0.039 0.000 1.038 215 G HN 0.193 nan 8.290 nan 0.000 0.518 216 S N -1.328 114.385 115.700 0.021 0.000 2.645 216 S HA 0.423 4.896 4.470 0.005 0.000 0.266 216 S C 0.002 174.641 174.600 0.066 0.000 1.258 216 S CA -0.645 57.581 58.200 0.044 0.000 0.990 216 S CB 1.282 64.502 63.200 0.033 0.000 0.967 216 S HN 0.706 nan 8.310 nan 0.000 0.556 217 L N 1.864 123.133 121.223 0.076 0.000 2.433 217 L HA 0.341 4.684 4.340 0.005 0.000 0.275 217 L C -0.068 176.863 176.870 0.100 0.000 1.128 217 L CA 0.328 55.225 54.840 0.095 0.000 0.875 217 L CB -0.258 41.842 42.059 0.067 0.000 1.171 217 L HN 0.534 nan 8.230 nan 0.000 0.463 218 K N 6.682 127.167 120.400 0.143 0.000 2.098 218 K HA 0.486 4.810 4.320 0.005 0.000 0.257 218 K C -2.402 174.317 176.600 0.199 0.000 0.999 218 K CA -1.903 54.453 56.287 0.115 0.000 0.924 218 K CB 0.317 32.842 32.500 0.042 0.000 1.028 218 K HN 0.430 nan 8.250 nan 0.000 0.466 219 P HA 0.168 nan 4.420 nan 0.000 0.275 219 P C -0.912 176.454 177.300 0.111 0.000 1.228 219 P CA -0.007 63.164 63.100 0.118 0.000 0.786 219 P CB 0.504 32.229 31.700 0.042 0.000 0.927 220 H N -0.413 118.471 119.070 -0.309 0.000 2.637 220 H HA 0.414 4.973 4.556 0.005 0.000 0.363 220 H C -0.464 174.754 175.328 -0.184 0.000 1.131 220 H CA -0.394 55.447 56.048 -0.345 0.000 1.183 220 H CB 1.103 30.428 29.762 -0.728 0.000 1.637 220 H HN 0.285 nan 8.280 nan 0.000 0.531 221 D N 2.389 122.809 120.400 0.033 0.000 2.349 221 D HA 0.325 4.968 4.640 0.005 0.000 0.232 221 D C -0.716 175.702 176.300 0.197 0.000 1.071 221 D CA 0.068 54.117 54.000 0.081 0.000 0.832 221 D CB 1.664 42.489 40.800 0.042 0.000 1.086 221 D HN 0.534 nan 8.370 nan 0.000 0.504 235 G N -0.335 108.395 108.800 -0.116 0.000 2.453 235 G HA2 0.313 4.276 3.960 0.005 0.000 0.184 235 G HA3 0.313 4.276 3.960 0.005 0.000 0.184 235 G C 0.536 175.264 174.900 -0.287 0.000 1.342 235 G CA 0.280 45.295 45.100 -0.142 0.000 0.771 235 G HN 0.536 nan 8.290 nan 0.000 0.956 236 I N 2.551 122.837 120.570 -0.472 0.000 2.664 236 I HA 0.301 4.474 4.170 0.005 0.000 0.284 236 I C 1.128 177.122 176.117 -0.205 0.000 1.154 236 I CA 0.348 61.406 61.300 -0.403 0.000 1.402 236 I CB 1.040 38.803 38.000 -0.396 0.000 1.395 236 I HN 0.250 nan 8.210 nan 0.000 0.545 237 Q N 5.427 125.138 119.800 -0.148 0.000 2.465 237 Q HA 0.197 4.540 4.340 0.005 0.000 0.361 237 Q C -0.204 175.751 176.000 -0.075 0.000 0.957 237 Q CA -0.381 55.366 55.803 -0.093 0.000 1.065 237 Q CB -0.168 28.530 28.738 -0.067 0.000 1.274 237 Q HN 0.630 nan 8.270 nan 0.000 0.421 241 E N 1.304 121.476 120.200 -0.046 0.000 2.156 241 E HA 0.155 4.508 4.350 0.005 0.000 0.225 241 E C -0.263 176.311 176.600 -0.045 0.000 0.906 241 E CA 0.447 56.817 56.400 -0.050 0.000 0.988 241 E CB 0.080 29.748 29.700 -0.053 0.000 1.151 241 E HN 0.092 nan 8.360 nan 0.000 0.504 242 N N 1.077 119.754 118.700 -0.039 0.000 2.714 242 N HA -0.191 4.553 4.740 0.005 0.000 0.253 242 N C -1.495 173.994 175.510 -0.035 0.000 1.024 242 N CA 1.304 54.334 53.050 -0.033 0.000 0.726 242 N CB -0.808 37.661 38.487 -0.030 0.000 0.908 242 N HN 0.214 nan 8.380 nan 0.000 0.542 243 K N -0.975 119.402 120.400 -0.038 0.000 2.584 243 K HA 0.528 4.851 4.320 0.005 0.000 0.260 243 K C -1.065 175.511 176.600 -0.040 0.000 0.949 243 K CA -0.257 56.009 56.287 -0.034 0.000 0.888 243 K CB 0.895 33.374 32.500 -0.036 0.000 1.330 243 K HN 0.152 nan 8.250 nan 0.000 0.432 244 A N 3.926 126.728 122.820 -0.030 0.000 2.520 244 A HA 0.209 4.532 4.320 0.005 0.000 0.245 244 A C 0.007 177.555 177.584 -0.059 0.000 1.072 244 A CA 0.142 52.159 52.037 -0.034 0.000 0.761 244 A CB 0.123 19.116 19.000 -0.012 0.000 1.004 244 A HN 0.715 nan 8.150 nan 0.000 0.499 245 R N 0.929 121.370 120.500 -0.097 0.000 2.756 245 R HA 0.276 4.619 4.340 0.005 0.000 0.264 245 R C -0.735 175.440 176.300 -0.208 0.000 1.026 245 R CA -0.021 55.965 56.100 -0.190 0.000 1.121 245 R CB 0.315 30.453 30.300 -0.270 0.000 0.999 245 R HN 0.435 nan 8.270 nan 0.000 0.449 246 V N 2.835 122.573 119.914 -0.293 0.000 2.448 246 V HA 0.163 4.286 4.120 0.005 0.000 0.295 246 V C -0.686 175.154 176.094 -0.423 0.000 1.025 246 V CA -0.832 61.319 62.300 -0.248 0.000 0.859 246 V CB 1.547 33.281 31.823 -0.149 0.000 0.988 246 V HN 0.705 nan 8.190 nan 0.000 0.431 247 H N 4.651 123.637 119.070 -0.140 0.000 2.652 247 H HA 0.440 4.999 4.556 0.005 0.000 0.298 247 H C -0.153 175.081 175.328 -0.157 0.000 1.076 247 H CA -0.370 55.584 56.048 -0.155 0.000 1.360 247 H CB 0.773 30.475 29.762 -0.100 0.000 1.421 247 H HN 0.482 nan 8.280 nan 0.000 0.464 248 L N 4.620 125.754 121.223 -0.148 0.000 2.404 248 L HA 0.093 4.436 4.340 0.005 0.000 0.277 248 L C 0.138 176.959 176.870 -0.082 0.000 1.184 248 L CA -0.502 54.247 54.840 -0.151 0.000 1.013 248 L CB -0.010 41.871 42.059 -0.297 0.000 1.318 248 L HN 0.409 nan 8.230 nan 0.000 0.435 249 V N 5.391 125.284 119.914 -0.034 0.000 2.508 249 V HA 0.282 4.405 4.120 0.005 0.000 0.281 249 V C 0.155 176.217 176.094 -0.053 0.000 1.041 249 V CA 0.189 62.455 62.300 -0.056 0.000 1.016 249 V CB 1.101 32.904 31.823 -0.034 0.000 0.984 249 V HN 0.687 nan 8.190 nan 0.000 0.478 250 M N 5.197 124.742 119.600 -0.091 0.000 2.518 250 M HA 0.618 5.101 4.480 0.005 0.000 0.300 250 M C -0.070 176.162 176.300 -0.114 0.000 1.175 250 M CA -0.289 54.992 55.300 -0.033 0.000 0.890 250 M CB 2.168 34.811 32.600 0.072 0.000 1.710 250 M HN 0.739 nan 8.290 nan 0.000 0.453 251 E N 1.590 121.790 120.200 0.001 0.000 2.283 251 E HA 0.325 4.678 4.350 0.005 0.000 0.267 251 E C -0.436 176.208 176.600 0.074 0.000 1.045 251 E CA -0.860 55.587 56.400 0.079 0.000 0.884 251 E CB 0.859 30.644 29.700 0.142 0.000 1.106 251 E HN 0.665 nan 8.360 nan 0.000 0.408 252 K N -0.001 120.456 120.400 0.094 0.000 2.511 252 K HA 0.121 4.444 4.320 0.005 0.000 0.277 252 K C 1.211 177.850 176.600 0.066 0.000 1.025 252 K CA 1.526 57.854 56.287 0.068 0.000 1.112 252 K CB -0.569 31.972 32.500 0.068 0.000 0.859 252 K HN 1.286 nan 8.250 nan 0.000 0.485 253 G N 3.236 112.075 108.800 0.064 0.000 2.284 253 G HA2 -0.243 3.720 3.960 0.005 0.000 0.247 253 G HA3 -0.243 3.720 3.960 0.005 0.000 0.247 253 G C -0.287 174.667 174.900 0.090 0.000 1.012 253 G CA 0.263 45.412 45.100 0.082 0.000 0.618 253 G HN 0.761 nan 8.290 nan 0.000 0.521 254 D N 1.660 122.110 120.400 0.084 0.000 2.449 254 D HA 0.485 5.128 4.640 0.005 0.000 0.236 254 D C 0.544 176.907 176.300 0.105 0.000 1.149 254 D CA 1.120 55.173 54.000 0.089 0.000 0.878 254 D CB 0.865 41.718 40.800 0.089 0.000 1.198 254 D HN 0.239 nan 8.370 nan 0.000 0.446 255 T N 0.478 115.080 114.554 0.081 0.000 2.861 255 T HA 0.430 4.783 4.350 0.005 0.000 0.287 255 T C -0.556 174.135 174.700 -0.016 0.000 1.003 255 T CA -0.706 61.404 62.100 0.016 0.000 0.977 255 T CB 2.035 70.823 68.868 -0.134 0.000 0.996 255 T HN 0.116 nan 8.240 nan 0.000 0.448 256 V N 3.797 123.727 119.914 0.025 0.000 2.483 256 V HA 0.724 4.848 4.120 0.005 0.000 0.295 256 V C -1.558 174.482 176.094 -0.090 0.000 1.035 256 V CA -0.828 61.526 62.300 0.090 0.000 0.896 256 V CB 0.689 32.593 31.823 0.135 0.000 0.986 256 V HN 0.794 nan 8.190 nan 0.000 0.447 257 F N 7.893 128.039 119.950 0.328 0.000 2.458 257 F HA 0.772 5.302 4.527 0.005 0.000 0.336 257 F C -0.173 175.861 175.800 0.389 0.000 1.114 257 F CA -0.552 57.574 58.000 0.210 0.000 0.987 257 F CB 1.594 40.649 39.000 0.092 0.000 1.130 257 F HN 0.599 nan 8.300 nan 0.000 0.458 258 F N 0.333 120.385 119.950 0.169 0.000 2.693 258 F HA 0.443 4.973 4.527 0.005 0.000 0.309 258 F C -1.215 174.648 175.800 0.104 0.000 1.129 258 F CA -1.131 56.937 58.000 0.113 0.000 0.948 258 F CB 1.126 40.109 39.000 -0.028 0.000 1.315 258 F HN 0.460 nan 8.300 nan 0.000 0.447 259 H N 2.565 121.732 119.070 0.161 0.000 2.562 259 H HA 0.318 4.877 4.556 0.006 0.000 0.352 259 H C -2.121 173.320 175.328 0.189 0.000 1.125 259 H CA -1.724 54.404 56.048 0.133 0.000 1.379 259 H CB 2.233 32.010 29.762 0.025 0.000 1.464 259 H HN 0.415 nan 8.280 nan 0.000 0.563 260 P HA -0.036 nan 4.420 nan 0.000 0.226 260 P C 1.154 178.634 177.300 0.299 0.000 1.153 260 P CA 0.895 64.103 63.100 0.179 0.000 0.777 260 P CB 0.265 32.012 31.700 0.079 0.000 0.794 261 L N -2.049 119.502 121.223 0.547 0.000 2.607 261 L HA 0.143 4.486 4.340 0.005 0.000 0.228 261 L C 0.735 177.786 176.870 0.301 0.000 1.123 261 L CA -0.563 54.516 54.840 0.399 0.000 0.890 261 L CB -0.134 42.144 42.059 0.365 0.000 1.103 261 L HN -0.005 nan 8.230 nan 0.000 0.468 262 L N 1.622 123.054 121.223 0.349 0.000 2.477 262 L HA 0.122 4.465 4.340 0.005 0.000 0.272 262 L C 0.124 177.127 176.870 0.221 0.000 1.157 262 L CA 0.458 55.424 54.840 0.210 0.000 0.889 262 L CB 0.224 42.380 42.059 0.161 0.000 1.158 262 L HN -0.036 nan 8.230 nan 0.000 0.473 263 I N 7.133 127.751 120.570 0.080 0.000 2.396 263 I HA 0.257 4.430 4.170 0.005 0.000 0.289 263 I C 0.124 176.192 176.117 -0.081 0.000 1.056 263 I CA -0.075 61.215 61.300 -0.016 0.000 1.365 263 I CB -0.067 37.893 38.000 -0.067 0.000 1.407 263 I HN 0.710 nan 8.210 nan 0.000 0.509 264 H N 4.099 122.965 119.070 -0.340 0.000 2.960 264 H HA 0.865 5.424 4.556 0.005 0.000 0.323 264 H C -0.931 174.161 175.328 -0.393 0.000 1.326 264 H CA -1.049 54.745 56.048 -0.423 0.000 1.124 264 H CB 1.651 31.067 29.762 -0.576 0.000 1.853 264 H HN 0.650 nan 8.280 nan 0.000 0.536 265 G N -0.437 108.169 108.800 -0.323 0.000 2.506 265 G HA2 0.429 4.392 3.960 0.005 0.000 0.292 265 G HA3 0.429 4.392 3.960 0.005 0.000 0.292 265 G C -1.724 173.109 174.900 -0.112 0.000 1.425 265 G CA -0.616 44.365 45.100 -0.200 0.000 0.788 265 G HN 0.576 nan 8.290 nan 0.000 0.490 266 S N -0.825 114.852 115.700 -0.038 0.000 2.475 266 S HA 0.731 5.204 4.470 0.005 0.000 0.298 266 S C 0.800 175.392 174.600 -0.013 0.000 1.119 266 S CA 0.052 58.242 58.200 -0.016 0.000 1.085 266 S CB 1.498 64.727 63.200 0.049 0.000 1.028 266 S HN 1.089 nan 8.310 nan 0.000 0.489 267 G N 0.962 109.762 108.800 -0.000 0.000 2.588 267 G HA2 0.490 4.453 3.960 0.005 0.000 0.278 267 G HA3 0.490 4.453 3.960 0.005 0.000 0.278 267 G C -0.014 174.885 174.900 -0.001 0.000 1.307 267 G CA -0.476 44.631 45.100 0.013 0.000 1.016 267 G HN 0.919 nan 8.290 nan 0.000 0.503 268 Q N -0.303 119.491 119.800 -0.009 0.000 2.337 268 Q HA 0.253 4.596 4.340 0.005 0.000 0.270 268 Q C 0.351 176.336 176.000 -0.024 0.000 1.002 268 Q CA -0.317 55.474 55.803 -0.020 0.000 0.888 268 Q CB 0.275 28.998 28.738 -0.024 0.000 1.222 268 Q HN 0.678 nan 8.270 nan 0.000 0.400 269 N N 1.472 120.151 118.700 -0.035 0.000 2.719 269 N HA 0.265 5.008 4.740 0.005 0.000 0.243 269 N C 0.313 175.791 175.510 -0.054 0.000 1.104 269 N CA 0.410 53.432 53.050 -0.046 0.000 0.981 269 N CB 0.585 39.029 38.487 -0.072 0.000 1.290 269 N HN 0.714 nan 8.380 nan 0.000 0.513 270 K N 1.078 121.455 120.400 -0.038 0.000 2.504 270 K HA 0.085 4.408 4.320 0.005 0.000 0.199 270 K C 0.909 177.492 176.600 -0.028 0.000 1.028 270 K CA 0.509 56.776 56.287 -0.034 0.000 1.164 270 K CB -0.918 31.565 32.500 -0.028 0.000 0.877 270 K HN 0.734 nan 8.250 nan 0.000 0.508 271 T N -3.607 110.928 114.554 -0.031 0.000 2.910 271 T HA 0.249 4.602 4.350 0.005 0.000 0.279 271 T C 0.733 175.413 174.700 -0.034 0.000 0.989 271 T CA -0.500 61.589 62.100 -0.020 0.000 0.968 271 T CB 1.169 70.035 68.868 -0.003 0.000 1.135 271 T HN 0.201 nan 8.240 nan 0.000 0.562 272 Q N -0.404 119.390 119.800 -0.010 0.000 2.319 272 Q HA 0.254 4.597 4.340 0.005 0.000 0.202 272 Q C 0.883 176.899 176.000 0.027 0.000 0.896 272 Q CA -0.220 55.583 55.803 -0.001 0.000 0.942 272 Q CB 0.627 29.381 28.738 0.026 0.000 1.083 272 Q HN 0.835 nan 8.270 nan 0.000 0.510 273 G N 0.138 108.953 108.800 0.025 0.000 2.434 273 G HA2 0.476 4.439 3.960 0.005 0.000 0.330 273 G HA3 0.476 4.439 3.960 0.005 0.000 0.330 273 G C -1.076 173.854 174.900 0.050 0.000 1.155 273 G CA -0.491 44.674 45.100 0.108 0.000 0.917 273 G HN -0.017 nan 8.290 nan 0.000 0.493 274 F N 0.803 120.766 119.950 0.021 0.000 2.411 274 F HA 0.437 4.967 4.527 0.005 0.000 0.350 274 F C 0.922 176.715 175.800 -0.013 0.000 1.114 274 F CA -0.638 57.370 58.000 0.014 0.000 1.135 274 F CB 1.473 40.491 39.000 0.030 0.000 1.120 274 F HN 0.116 nan 8.300 nan 0.000 0.495 275 R N 4.533 125.090 120.500 0.094 0.000 2.229 275 R HA 0.324 4.668 4.340 0.005 0.000 0.332 275 R C -1.021 175.273 176.300 -0.010 0.000 0.989 275 R CA -0.545 55.579 56.100 0.040 0.000 0.842 275 R CB 0.719 31.039 30.300 0.033 0.000 1.119 275 R HN 0.676 nan 8.270 nan 0.000 0.456 276 K N 2.233 122.585 120.400 -0.080 0.000 2.185 276 K HA 0.595 4.918 4.320 0.005 0.000 0.269 276 K C -0.810 175.623 176.600 -0.278 0.000 0.987 276 K CA -0.432 55.730 56.287 -0.209 0.000 0.865 276 K CB 1.967 34.301 32.500 -0.276 0.000 1.090 276 K HN 0.633 nan 8.250 nan 0.000 0.450 277 A N 3.171 125.745 122.820 -0.410 0.000 2.539 277 A HA 0.667 4.990 4.320 0.005 0.000 0.296 277 A C -1.500 175.683 177.584 -0.669 0.000 1.073 277 A CA -0.761 50.843 52.037 -0.721 0.000 0.700 277 A CB 1.041 19.209 19.000 -1.386 0.000 1.296 277 A HN 0.784 nan 8.150 nan 0.000 0.405 278 I N 1.229 121.348 120.570 -0.752 0.000 2.603 278 I HA 0.747 4.920 4.170 0.005 0.000 0.300 278 I C -0.082 175.556 176.117 -0.800 0.000 1.017 278 I CA -0.055 60.814 61.300 -0.717 0.000 1.098 278 I CB 2.007 39.465 38.000 -0.904 0.000 1.279 278 I HN 0.954 nan 8.210 nan 0.000 0.437 279 S N 6.133 121.534 115.700 -0.498 0.000 2.570 279 S HA 0.630 5.103 4.470 0.005 0.000 0.270 279 S C -1.390 173.186 174.600 -0.039 0.000 1.149 279 S CA -0.739 57.319 58.200 -0.237 0.000 0.837 279 S CB 1.514 64.664 63.200 -0.084 0.000 1.124 279 S HN 0.899 nan 8.310 nan 0.000 0.465 280 C N 1.777 121.092 119.300 0.025 0.000 2.686 280 C HA 0.759 5.223 4.460 0.005 0.000 0.318 280 C C -1.477 173.264 174.990 -0.414 0.000 1.160 280 C CA -0.277 58.623 59.018 -0.195 0.000 1.396 280 C CB 0.264 27.788 27.740 -0.360 0.000 1.924 280 C HN 1.097 nan 8.230 nan 0.000 0.471 281 H N 3.567 122.507 119.070 -0.217 0.000 2.519 281 H HA 0.605 5.164 4.556 0.005 0.000 0.316 281 H C -0.703 174.444 175.328 -0.300 0.000 1.065 281 H CA 0.247 56.203 56.048 -0.154 0.000 1.264 281 H CB 0.669 30.419 29.762 -0.019 0.000 1.413 281 H HN 0.553 nan 8.280 nan 0.000 0.465 282 F N 1.350 121.371 119.950 0.119 0.000 2.470 282 F HA 0.722 5.252 4.527 0.005 0.000 0.329 282 F C 0.299 176.122 175.800 0.038 0.000 1.072 282 F CA -0.806 57.236 58.000 0.070 0.000 0.989 282 F CB 1.552 40.597 39.000 0.075 0.000 1.193 282 F HN 0.552 nan 8.300 nan 0.000 0.481 283 A N 0.915 123.843 122.820 0.180 0.000 2.549 283 A HA 0.571 4.894 4.320 0.005 0.000 0.297 283 A C -0.745 176.861 177.584 0.038 0.000 1.061 283 A CA -0.777 51.302 52.037 0.071 0.000 0.690 283 A CB 1.391 20.349 19.000 -0.071 0.000 1.287 283 A HN 0.621 nan 8.150 nan 0.000 0.402 284 S N 0.653 116.373 115.700 0.033 0.000 2.549 284 S HA 0.338 4.811 4.470 0.005 0.000 0.286 284 S C 1.495 176.075 174.600 -0.034 0.000 1.314 284 S CA 0.236 58.443 58.200 0.012 0.000 1.062 284 S CB 0.607 63.820 63.200 0.021 0.000 0.865 284 S HN 1.831 nan 8.310 nan 0.000 0.498 285 A N 4.017 126.823 122.820 -0.022 0.000 2.070 285 A HA -0.052 4.271 4.320 0.005 0.000 0.220 285 A C 1.539 179.099 177.584 -0.039 0.000 1.159 285 A CA 1.539 53.554 52.037 -0.037 0.000 0.656 285 A CB -0.453 18.542 19.000 -0.008 0.000 0.800 285 A HN 0.863 nan 8.150 nan 0.000 0.453 286 D N -0.604 119.785 120.400 -0.019 0.000 2.371 286 D HA 0.032 4.675 4.640 0.005 0.000 0.221 286 D C 0.812 177.114 176.300 0.003 0.000 0.986 286 D CA 0.107 54.108 54.000 0.003 0.000 0.899 286 D CB -0.659 40.153 40.800 0.019 0.000 0.902 286 D HN 0.386 nan 8.370 nan 0.000 0.530 287 C N 1.572 120.834 119.300 -0.063 0.000 2.767 287 C HA 0.154 4.617 4.460 0.005 0.000 0.353 287 C C 0.767 175.670 174.990 -0.144 0.000 1.376 287 C CA -0.328 58.605 59.018 -0.142 0.000 2.284 287 C CB -0.034 27.590 27.740 -0.194 0.000 2.535 287 C HN 0.483 nan 8.230 nan 0.000 0.745 288 H N -1.491 117.489 119.070 -0.151 0.000 2.977 288 H HA 0.441 5.000 4.556 0.005 0.000 0.350 288 H C -1.980 173.235 175.328 -0.189 0.000 1.238 288 H CA -0.667 55.280 56.048 -0.168 0.000 1.124 288 H CB 0.528 30.273 29.762 -0.028 0.000 1.866 288 H HN 0.619 nan 8.280 nan 0.000 0.550 289 Y N 1.176 121.610 120.300 0.224 0.000 2.320 289 Y HA 0.322 4.875 4.550 0.005 0.000 0.334 289 Y C 0.939 176.941 175.900 0.170 0.000 1.055 289 Y CA -0.861 57.335 58.100 0.160 0.000 1.143 289 Y CB 1.345 39.876 38.460 0.118 0.000 1.193 289 Y HN 0.524 nan 8.280 nan 0.000 0.477 290 I N -1.019 119.706 120.570 0.259 0.000 2.607 290 I HA 0.545 4.718 4.170 0.005 0.000 0.305 290 I C -0.705 175.482 176.117 0.117 0.000 0.995 290 I CA -1.044 60.358 61.300 0.170 0.000 1.148 290 I CB 1.685 39.749 38.000 0.107 0.000 1.323 290 I HN 0.418 nan 8.210 nan 0.000 0.461 291 D N 3.466 123.917 120.400 0.085 0.000 2.343 291 D HA 0.192 4.835 4.640 0.005 0.000 0.255 291 D C 0.917 177.233 176.300 0.027 0.000 1.187 291 D CA -0.352 53.680 54.000 0.054 0.000 0.875 291 D CB 1.576 42.403 40.800 0.045 0.000 1.136 291 D HN 0.552 nan 8.370 nan 0.000 0.469 292 V N 0.317 120.237 119.914 0.010 0.000 3.649 292 V HA 0.298 4.421 4.120 0.005 0.000 0.275 292 V C 0.921 177.006 176.094 -0.014 0.000 1.281 292 V CA 0.230 62.518 62.300 -0.021 0.000 1.143 292 V CB -1.312 30.475 31.823 -0.059 0.000 0.892 292 V HN 0.462 nan 8.190 nan 0.000 0.441 293 K N 0.831 121.232 120.400 0.002 0.000 2.412 293 K HA 0.493 4.816 4.320 0.005 0.000 0.281 293 K C 1.407 178.010 176.600 0.004 0.000 1.027 293 K CA 0.357 56.646 56.287 0.003 0.000 0.989 293 K CB -0.523 31.983 32.500 0.010 0.000 0.935 293 K HN 1.885 nan 8.250 nan 0.000 0.475 294 G N 1.009 109.811 108.800 0.003 0.000 2.148 294 G HA2 -0.229 3.734 3.960 0.005 0.000 0.254 294 G HA3 -0.229 3.734 3.960 0.005 0.000 0.254 294 G C 0.537 175.439 174.900 0.005 0.000 0.981 294 G CA 1.593 46.696 45.100 0.005 0.000 0.670 294 G HN 1.936 nan 8.290 nan 0.000 0.528 295 T N -3.240 111.313 114.554 -0.001 0.000 2.905 295 T HA 0.716 5.069 4.350 0.005 0.000 0.283 295 T C 1.817 176.520 174.700 0.004 0.000 1.031 295 T CA 0.839 62.938 62.100 -0.000 0.000 1.002 295 T CB 1.280 70.142 68.868 -0.011 0.000 1.200 295 T HN 1.061 nan 8.240 nan 0.000 0.560 296 S N -0.144 115.568 115.700 0.019 0.000 2.400 296 S HA -0.200 4.273 4.470 0.005 0.000 0.232 296 S C 1.708 176.346 174.600 0.063 0.000 1.025 296 S CA 1.051 59.285 58.200 0.057 0.000 0.993 296 S CB -0.855 62.396 63.200 0.085 0.000 0.808 296 S HN 0.753 nan 8.310 nan 0.000 0.478 297 Q N 0.618 120.386 119.800 -0.054 0.000 2.482 297 Q HA 0.099 4.442 4.340 0.005 0.000 0.209 297 Q C 1.901 177.791 176.000 -0.184 0.000 0.961 297 Q CA 0.348 56.000 55.803 -0.251 0.000 0.945 297 Q CB -0.114 28.438 28.738 -0.310 0.000 1.012 297 Q HN 0.770 nan 8.270 nan 0.000 0.515 298 E N 1.219 121.375 120.200 -0.074 0.000 2.136 298 E HA -0.286 4.067 4.350 0.005 0.000 0.202 298 E C 1.360 177.926 176.600 -0.056 0.000 1.019 298 E CA 1.382 57.754 56.400 -0.047 0.000 0.819 298 E CB 0.145 29.836 29.700 -0.015 0.000 0.739 298 E HN 0.292 nan 8.360 nan 0.000 0.458 299 N N 0.635 119.304 118.700 -0.052 0.000 2.149 299 N HA -0.182 4.561 4.740 0.005 0.000 0.188 299 N C 1.971 177.444 175.510 -0.061 0.000 1.019 299 N CA 1.420 54.450 53.050 -0.034 0.000 0.857 299 N CB -0.454 38.041 38.487 0.012 0.000 0.997 299 N HN 0.519 nan 8.380 nan 0.000 0.426 300 I N -1.022 119.453 120.570 -0.159 0.000 2.194 300 I HA -0.240 3.934 4.170 0.005 0.000 0.246 300 I C 2.067 178.196 176.117 0.019 0.000 1.093 300 I CA 2.167 63.393 61.300 -0.123 0.000 1.355 300 I CB -1.069 36.759 38.000 -0.286 0.000 1.046 300 I HN 0.080 nan 8.210 nan 0.000 0.413 301 E N 1.752 121.959 120.200 0.011 0.000 2.169 301 E HA -0.106 4.247 4.350 0.005 0.000 0.202 301 E C 1.421 178.044 176.600 0.038 0.000 1.016 301 E CA 3.262 59.689 56.400 0.044 0.000 0.817 301 E CB -1.253 28.465 29.700 0.029 0.000 0.736 301 E HN 1.034 nan 8.360 nan 0.000 0.462 320 L N 0.847 122.125 121.223 0.091 0.000 2.083 320 L HA 0.135 4.478 4.340 0.005 0.000 0.209 320 L C 2.200 179.181 176.870 0.185 0.000 1.083 320 L CA 1.961 56.908 54.840 0.179 0.000 0.752 320 L CB -0.815 41.368 42.059 0.208 0.000 0.899 320 L HN 0.881 nan 8.230 nan 0.000 0.433 321 K N -0.715 119.688 120.400 0.005 0.000 2.113 321 K HA -0.231 4.092 4.320 0.005 0.000 0.208 321 K C 1.543 177.966 176.600 -0.295 0.000 1.047 321 K CA 1.992 58.092 56.287 -0.312 0.000 0.928 321 K CB -0.130 32.194 32.500 -0.293 0.000 0.716 321 K HN 0.419 nan 8.250 nan 0.000 0.446 322 D N 0.335 120.679 120.400 -0.094 0.000 2.162 322 D HA -0.077 4.566 4.640 0.005 0.000 0.203 322 D C 2.002 178.371 176.300 0.115 0.000 0.967 322 D CA 0.916 54.881 54.000 -0.058 0.000 0.840 322 D CB -0.095 40.737 40.800 0.053 0.000 0.972 322 D HN 0.269 nan 8.370 nan 0.000 0.482 323 I N -0.245 120.414 120.570 0.147 0.000 2.286 323 I HA -0.220 3.953 4.170 0.005 0.000 0.248 323 I C 2.103 178.233 176.117 0.022 0.000 1.115 323 I CA 1.089 62.448 61.300 0.098 0.000 1.392 323 I CB -0.181 37.807 38.000 -0.019 0.000 1.065 323 I HN 0.043 nan 8.210 nan 0.000 0.418 324 W N -0.137 121.197 121.300 0.057 0.000 2.436 324 W HA -0.048 4.616 4.660 0.005 0.000 0.284 324 W C 2.563 179.103 176.519 0.034 0.000 1.225 324 W CA 0.632 58.033 57.345 0.093 0.000 1.271 324 W CB -0.224 29.363 29.460 0.212 0.000 1.114 324 W HN -0.001 nan 8.180 nan 0.000 0.559 325 M N -1.354 118.304 119.600 0.096 0.000 2.132 325 M HA -0.172 4.311 4.480 0.005 0.000 0.263 325 M C 1.791 178.058 176.300 -0.054 0.000 1.065 325 M CA 1.726 57.013 55.300 -0.023 0.000 1.122 325 M CB -0.800 31.658 32.600 -0.236 0.000 1.365 325 M HN -0.032 nan 8.290 nan 0.000 0.411 326 F N -0.261 119.689 119.950 0.001 0.000 2.269 326 F HA -0.192 4.338 4.527 0.005 0.000 0.301 326 F C 2.682 178.458 175.800 -0.041 0.000 1.082 326 F CA 1.119 59.104 58.000 -0.026 0.000 1.360 326 F CB -0.239 38.732 39.000 -0.048 0.000 1.041 326 F HN 0.135 nan 8.300 nan 0.000 0.512 327 R N 0.969 121.544 120.500 0.125 0.000 2.127 327 R HA 0.169 4.512 4.340 0.005 0.000 0.217 327 R C 0.873 177.198 176.300 0.041 0.000 1.074 327 R CA 0.564 56.678 56.100 0.022 0.000 0.991 327 R CB -0.189 30.057 30.300 -0.089 0.000 0.895 327 R HN 0.095 nan 8.270 nan 0.000 0.450 328 A N 2.005 124.882 122.820 0.094 0.000 2.462 328 A HA 0.250 4.573 4.320 0.005 0.000 0.243 328 A C -0.539 177.085 177.584 0.066 0.000 1.076 328 A CA -0.026 52.063 52.037 0.086 0.000 0.773 328 A CB 0.337 19.392 19.000 0.091 0.000 1.010 328 A HN 0.262 nan 8.150 nan 0.000 0.493 329 R N 1.368 121.926 120.500 0.097 0.000 2.575 329 R HA 0.354 4.697 4.340 0.005 0.000 0.293 329 R C -1.344 175.062 176.300 0.176 0.000 0.983 329 R CA -0.945 55.233 56.100 0.130 0.000 0.887 329 R CB 1.429 31.832 30.300 0.170 0.000 1.184 329 R HN 0.667 nan 8.270 nan 0.000 0.445 330 L N 3.339 124.647 121.223 0.142 0.000 2.361 330 L HA 0.136 4.479 4.340 0.005 0.000 0.278 330 L C 0.436 177.406 176.870 0.166 0.000 1.113 330 L CA 0.509 55.425 54.840 0.128 0.000 0.849 330 L CB 1.011 43.121 42.059 0.085 0.000 1.155 330 L HN 0.499 nan 8.230 nan 0.000 0.452 331 V N 3.037 123.043 119.914 0.154 0.000 3.570 331 V HA 0.258 4.381 4.120 0.005 0.000 0.257 331 V C 0.465 176.594 176.094 0.058 0.000 1.272 331 V CA 0.324 62.705 62.300 0.134 0.000 1.079 331 V CB 0.314 32.242 31.823 0.176 0.000 0.829 331 V HN 0.649 nan 8.190 nan 0.000 0.454 332 K N -1.915 118.510 120.400 0.042 0.000 2.587 332 K HA 0.573 4.896 4.320 0.005 0.000 0.276 332 K C 0.115 176.722 176.600 0.010 0.000 0.956 332 K CA -0.068 56.226 56.287 0.011 0.000 0.857 332 K CB 1.172 33.657 32.500 -0.025 0.000 1.431 332 K HN 0.831 nan 8.250 nan 0.000 0.420 333 G N 0.215 109.018 108.800 0.004 0.000 2.514 333 G HA2 0.052 4.016 3.960 0.005 0.000 0.265 333 G HA3 0.052 4.016 3.960 0.005 0.000 0.265 333 G C -0.085 174.823 174.900 0.013 0.000 1.150 333 G CA 0.917 46.019 45.100 0.003 0.000 0.959 333 G HN 1.485 nan 8.290 nan 0.000 0.556 334 E N -0.427 119.781 120.200 0.013 0.000 2.317 334 E HA 0.788 5.141 4.350 0.005 0.000 0.270 334 E C -0.014 176.597 176.600 0.018 0.000 0.885 334 E CA 0.175 56.585 56.400 0.017 0.000 0.760 334 E CB 1.351 31.058 29.700 0.012 0.000 1.227 334 E HN 1.453 nan 8.360 nan 0.000 0.434 335 R N 1.724 122.237 120.500 0.022 0.000 2.609 335 R HA 0.217 4.560 4.340 0.005 0.000 0.271 335 R C 0.567 176.877 176.300 0.015 0.000 1.403 335 R CA 0.835 56.947 56.100 0.020 0.000 1.138 335 R CB -0.824 29.491 30.300 0.026 0.000 1.142 335 R HN 0.606 nan 8.270 nan 0.000 0.559 336 T N 2.146 116.707 114.554 0.011 0.000 2.623 336 T HA -0.068 4.286 4.350 0.005 0.000 0.254 336 T C 0.987 175.696 174.700 0.016 0.000 1.075 336 T CA 1.612 63.719 62.100 0.012 0.000 1.177 336 T CB -0.144 68.730 68.868 0.009 0.000 0.869 336 T HN 0.620 nan 8.240 nan 0.000 0.403 337 N N -0.969 117.737 118.700 0.011 0.000 2.474 337 N HA 0.268 5.011 4.740 0.005 0.000 0.224 337 N C 0.352 175.879 175.510 0.028 0.000 1.092 337 N CA -0.052 53.012 53.050 0.023 0.000 0.844 337 N CB 0.099 38.603 38.487 0.028 0.000 1.381 337 N HN 0.172 nan 8.380 nan 0.000 0.458 338 L N 0.000 121.201 121.223 -0.036 0.000 2.949 338 L HA 0.000 4.343 4.340 0.005 0.000 0.249 338 L CA 0.000 54.807 54.840 -0.055 0.000 0.813 338 L CB 0.000 41.921 42.059 -0.230 0.000 0.961 338 L HN 0.000 nan 8.230 nan 0.000 0.502