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 1tt1_1_B DATA FIRST_RESID 3 DATA SEQUENCE NRSLIVTTIL EEPYVLFKKS DKPLYGNDRF EGYCIDLLRE LSTILGFTYE DATA SEQUENCE IRLVEDGKYG AQDDVNGQWN GMVRELIDHK ADLAVAPLAI TYVREKVIDF DATA SEQUENCE SKPFMTLGIS ILYRKGTPID SADDLAKQTK IEYGAVEDGA TMTFFKKSKI DATA SEQUENCE STYDKMWAFM SSRRQSVLVK SNEEGIQRVL TSDYAFLMES TTIEFVTQRN DATA SEQUENCE CNLTQIGGLI DSKGYGVGTP MGSPYRDKIT IAILQLQEEG KLHMMKEKWW DATA SEQUENCE R 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.544 175.510 0.057 0.000 1.280 3 N CA 0.000 53.085 53.050 0.058 0.000 0.885 3 N CB 0.000 38.538 38.487 0.084 0.000 1.341 4 R N 0.333 120.860 120.500 0.045 0.000 2.679 4 R HA 0.348 4.716 4.340 0.046 0.000 0.268 4 R C -0.175 176.152 176.300 0.045 0.000 1.044 4 R CA 0.017 56.138 56.100 0.035 0.000 1.105 4 R CB 0.286 30.599 30.300 0.022 0.000 0.989 4 R HN 0.243 nan 8.270 nan 0.000 0.447 5 S N 2.622 118.346 115.700 0.039 0.000 2.576 5 S HA 0.179 4.677 4.470 0.046 0.000 0.276 5 S C 0.424 175.034 174.600 0.017 0.000 1.339 5 S CA -0.706 57.528 58.200 0.057 0.000 1.039 5 S CB 0.498 63.724 63.200 0.044 0.000 0.902 5 S HN 0.365 nan 8.310 nan 0.000 0.516 6 L N 2.827 124.050 121.223 -0.000 0.000 2.417 6 L HA 0.325 4.692 4.340 0.046 0.000 0.268 6 L C -0.140 176.693 176.870 -0.061 0.000 1.158 6 L CA -0.514 54.239 54.840 -0.145 0.000 0.819 6 L CB 0.224 42.017 42.059 -0.443 0.000 1.112 6 L HN 0.428 nan 8.230 nan 0.000 0.458 7 I N 3.252 123.756 120.570 -0.109 0.000 2.312 7 I HA 0.220 4.418 4.170 0.046 0.000 0.290 7 I C -0.045 176.002 176.117 -0.116 0.000 1.008 7 I CA -0.320 60.938 61.300 -0.070 0.000 1.226 7 I CB 1.371 39.331 38.000 -0.066 0.000 1.371 7 I HN 0.162 nan 8.210 nan 0.000 0.468 8 V N 5.688 125.553 119.914 -0.082 0.000 2.347 8 V HA 0.281 4.428 4.120 0.046 0.000 0.280 8 V C 0.534 176.543 176.094 -0.143 0.000 1.021 8 V CA -0.517 61.700 62.300 -0.140 0.000 0.847 8 V CB 1.618 33.351 31.823 -0.149 0.000 0.990 8 V HN 0.799 nan 8.190 nan 0.000 0.444 9 T N 3.850 118.312 114.554 -0.154 0.000 2.882 9 T HA 0.594 4.971 4.350 0.046 0.000 0.287 9 T C -0.131 174.457 174.700 -0.188 0.000 0.992 9 T CA 0.183 62.190 62.100 -0.155 0.000 1.076 9 T CB 1.298 70.087 68.868 -0.132 0.000 0.961 9 T HN 0.917 nan 8.240 nan 0.000 0.490 10 T N 3.359 117.785 114.554 -0.213 0.000 2.647 10 T HA 0.718 5.095 4.350 0.046 0.000 0.295 10 T C -1.764 172.787 174.700 -0.248 0.000 1.126 10 T CA -0.654 61.302 62.100 -0.240 0.000 1.040 10 T CB 1.090 69.800 68.868 -0.263 0.000 1.472 10 T HN 0.689 nan 8.240 nan 0.000 0.500 11 I N 1.089 121.504 120.570 -0.257 0.000 2.827 11 I HA 0.510 4.708 4.170 0.046 0.000 0.298 11 I C -1.328 174.691 176.117 -0.163 0.000 1.235 11 I CA -1.220 59.941 61.300 -0.231 0.000 1.021 11 I CB 1.793 39.562 38.000 -0.386 0.000 1.259 11 I HN 0.611 nan 8.210 nan 0.000 0.427 12 L N 5.352 126.496 121.223 -0.132 0.000 2.462 12 L HA 0.318 4.686 4.340 0.046 0.000 0.272 12 L C -0.591 176.249 176.870 -0.050 0.000 1.166 12 L CA 0.546 55.303 54.840 -0.139 0.000 0.880 12 L CB 0.267 42.214 42.059 -0.186 0.000 1.142 12 L HN 0.485 nan 8.230 nan 0.000 0.473 13 E N 2.726 122.906 120.200 -0.035 0.000 2.531 13 E HA 0.102 4.479 4.350 0.046 0.000 0.323 13 E C -1.067 175.534 176.600 0.003 0.000 0.908 13 E CA -0.427 55.994 56.400 0.035 0.000 0.792 13 E CB 1.009 30.777 29.700 0.113 0.000 1.360 13 E HN 0.498 nan 8.360 nan 0.000 0.394 14 E N 5.265 125.406 120.200 -0.097 0.000 2.360 14 E HA 0.213 4.590 4.350 0.046 0.000 0.269 14 E C -1.644 174.560 176.600 -0.660 0.000 1.022 14 E CA -1.594 54.621 56.400 -0.308 0.000 0.887 14 E CB 0.825 30.384 29.700 -0.236 0.000 0.990 14 E HN 0.312 nan 8.360 nan 0.000 0.426 15 P HA 0.051 nan 4.420 nan 0.000 0.259 15 P C -0.208 176.670 177.300 -0.703 0.000 1.530 15 P CA 0.101 62.703 63.100 -0.830 0.000 1.022 15 P CB 0.056 31.172 31.700 -0.972 0.000 1.514 16 Y N 0.060 120.146 120.300 -0.357 0.000 2.206 16 Y HA 0.025 4.602 4.550 0.045 0.000 0.292 16 Y C 1.374 177.106 175.900 -0.281 0.000 1.123 16 Y CA 0.874 58.850 58.100 -0.207 0.000 1.142 16 Y CB -0.060 38.359 38.460 -0.068 0.000 1.006 16 Y HN -0.258 nan 8.280 nan 0.000 0.518 17 V N 2.262 122.120 119.914 -0.093 0.000 2.612 17 V HA 0.370 4.517 4.120 0.046 0.000 0.301 17 V C -0.933 175.064 176.094 -0.161 0.000 1.059 17 V CA -0.786 61.431 62.300 -0.138 0.000 0.886 17 V CB 2.104 33.858 31.823 -0.115 0.000 1.007 17 V HN -0.055 nan 8.190 nan 0.000 0.426 18 L N 3.152 124.287 121.223 -0.147 0.000 2.409 18 L HA 0.618 4.986 4.340 0.046 0.000 0.255 18 L C -0.686 176.128 176.870 -0.093 0.000 1.027 18 L CA -0.560 54.192 54.840 -0.146 0.000 0.834 18 L CB 2.073 44.107 42.059 -0.041 0.000 1.426 18 L HN 0.476 nan 8.230 nan 0.000 0.411 19 F N 1.220 121.179 119.950 0.016 0.000 2.438 19 F HA 0.269 4.823 4.527 0.046 0.000 0.356 19 F C 1.021 176.794 175.800 -0.046 0.000 1.099 19 F CA -0.385 57.567 58.000 -0.080 0.000 1.185 19 F CB 1.046 39.982 39.000 -0.106 0.000 1.115 19 F HN 0.350 nan 8.300 nan 0.000 0.526 20 K N 4.822 125.302 120.400 0.135 0.000 2.350 20 K HA 0.157 4.505 4.320 0.046 0.000 0.279 20 K C -0.647 175.983 176.600 0.051 0.000 1.027 20 K CA -0.347 55.998 56.287 0.096 0.000 0.969 20 K CB 0.578 33.123 32.500 0.076 0.000 0.954 20 K HN 0.573 nan 8.250 nan 0.000 0.474 21 K N 1.908 122.341 120.400 0.056 0.000 2.123 21 K HA 0.343 4.691 4.320 0.046 0.000 0.259 21 K C -0.691 175.912 176.600 0.006 0.000 0.960 21 K CA -0.705 55.596 56.287 0.022 0.000 0.872 21 K CB 1.861 34.383 32.500 0.037 0.000 1.079 21 K HN 0.538 nan 8.250 nan 0.000 0.440 22 S N -0.074 115.615 115.700 -0.019 0.000 2.643 22 S HA 0.066 4.564 4.470 0.046 0.000 0.266 22 S C -0.722 173.858 174.600 -0.033 0.000 1.130 22 S CA -0.617 57.571 58.200 -0.021 0.000 0.817 22 S CB 0.829 64.013 63.200 -0.026 0.000 1.107 22 S HN 0.829 nan 8.310 nan 0.000 0.471 23 D N 0.946 121.331 120.400 -0.026 0.000 2.259 23 D HA 0.068 4.735 4.640 0.046 0.000 0.216 23 D C 0.517 176.795 176.300 -0.036 0.000 0.961 23 D CA 0.178 54.162 54.000 -0.027 0.000 0.878 23 D CB -0.131 40.660 40.800 -0.015 0.000 1.009 23 D HN 0.311 nan 8.370 nan 0.000 0.490 24 K N 1.920 122.302 120.400 -0.030 0.000 2.237 24 K HA 0.230 4.578 4.320 0.046 0.000 0.270 24 K C -2.465 174.088 176.600 -0.078 0.000 1.015 24 K CA -1.543 54.728 56.287 -0.028 0.000 0.949 24 K CB 0.872 33.372 32.500 0.000 0.000 0.976 24 K HN -0.125 nan 8.250 nan 0.000 0.472 25 P HA 0.072 nan 4.420 nan 0.000 0.265 25 P C -0.826 176.188 177.300 -0.477 0.000 1.193 25 P CA 0.190 63.105 63.100 -0.308 0.000 0.765 25 P CB 0.432 31.965 31.700 -0.277 0.000 0.823 26 L N 4.083 124.970 121.223 -0.560 0.000 2.317 26 L HA 0.477 4.845 4.340 0.046 0.000 0.281 26 L C -0.390 176.104 176.870 -0.627 0.000 1.024 26 L CA -0.706 53.879 54.840 -0.425 0.000 0.810 26 L CB 0.815 42.741 42.059 -0.221 0.000 1.240 26 L HN 0.386 nan 8.230 nan 0.000 0.427 27 Y N 0.505 120.790 120.300 -0.024 0.000 2.524 27 Y HA 0.667 5.245 4.550 0.046 0.000 0.344 27 Y C 0.977 176.883 175.900 0.010 0.000 1.012 27 Y CA -0.049 58.041 58.100 -0.016 0.000 1.068 27 Y CB 1.737 40.190 38.460 -0.012 0.000 1.249 27 Y HN 0.784 nan 8.280 nan 0.000 0.468 28 G N 1.691 110.605 108.800 0.191 0.000 2.614 28 G HA2 -0.410 3.577 3.960 0.046 0.000 0.303 28 G HA3 -0.410 3.577 3.960 0.046 0.000 0.303 28 G C 0.810 175.842 174.900 0.221 0.000 1.270 28 G CA 0.766 45.965 45.100 0.164 0.000 0.988 28 G HN 0.717 nan 8.290 nan 0.000 0.551 29 N N 1.143 119.962 118.700 0.197 0.000 2.453 29 N HA -0.045 4.722 4.740 0.046 0.000 0.183 29 N C 1.572 177.270 175.510 0.312 0.000 1.041 29 N CA 1.348 54.581 53.050 0.304 0.000 0.900 29 N CB -0.350 38.205 38.487 0.114 0.000 0.961 29 N HN 0.565 nan 8.380 nan 0.000 0.443 30 D N 0.891 121.396 120.400 0.174 0.000 2.348 30 D HA -0.015 4.652 4.640 0.046 0.000 0.216 30 D C 1.388 177.726 176.300 0.062 0.000 0.970 30 D CA 0.385 54.458 54.000 0.122 0.000 0.889 30 D CB 0.123 40.976 40.800 0.089 0.000 0.912 30 D HN 0.188 nan 8.370 nan 0.000 0.524 31 R N -1.163 119.324 120.500 -0.022 0.000 2.276 31 R HA 0.071 4.439 4.340 0.046 0.000 0.203 31 R C 0.009 176.116 176.300 -0.321 0.000 1.017 31 R CA 0.290 56.237 56.100 -0.255 0.000 1.010 31 R CB 0.121 30.140 30.300 -0.469 0.000 0.900 31 R HN 0.126 nan 8.270 nan 0.000 0.469 32 F N 0.488 120.513 119.950 0.124 0.000 2.507 32 F HA 0.322 4.876 4.527 0.045 0.000 0.327 32 F C 0.268 176.093 175.800 0.041 0.000 1.068 32 F CA -1.128 56.921 58.000 0.082 0.000 0.965 32 F CB 1.499 40.522 39.000 0.037 0.000 1.192 32 F HN -0.066 nan 8.300 nan 0.000 0.476 33 E N 0.225 120.527 120.200 0.170 0.000 2.445 33 E HA 0.843 5.221 4.350 0.046 0.000 0.279 33 E C -0.722 175.704 176.600 -0.289 0.000 1.018 33 E CA -1.367 55.062 56.400 0.047 0.000 0.816 33 E CB 2.418 32.239 29.700 0.201 0.000 1.356 33 E HN 0.967 nan 8.360 nan 0.000 0.462 34 G N -0.275 108.023 108.800 -0.836 0.000 2.361 34 G HA2 -0.146 3.842 3.960 0.046 0.000 0.331 34 G HA3 -0.146 3.842 3.960 0.046 0.000 0.331 34 G C -0.569 173.433 174.900 -1.497 0.000 1.324 34 G CA -0.316 43.788 45.100 -1.661 0.000 0.984 34 G HN 0.671 nan 8.290 nan 0.000 0.586 35 Y N -0.094 119.307 120.300 -1.499 0.000 2.128 35 Y HA -0.145 4.434 4.550 0.048 0.000 0.284 35 Y C 3.034 178.768 175.900 -0.277 0.000 1.154 35 Y CA 3.195 60.902 58.100 -0.654 0.000 1.149 35 Y CB -0.383 37.990 38.460 -0.145 0.000 0.976 35 Y HN 0.573 nan 8.280 nan 0.000 0.505 36 C N 0.119 119.404 119.300 -0.026 0.000 2.432 36 C HA -0.114 4.374 4.460 0.046 0.000 0.280 36 C C 2.612 177.466 174.990 -0.227 0.000 1.353 36 C CA 0.459 59.412 59.018 -0.108 0.000 1.766 36 C CB -1.340 26.410 27.740 0.015 0.000 1.924 36 C HN 0.602 nan 8.230 nan 0.000 0.509 37 I N 1.046 121.482 120.570 -0.224 0.000 2.353 37 I HA -0.078 4.119 4.170 0.046 0.000 0.248 37 I C 2.062 178.111 176.117 -0.114 0.000 1.119 37 I CA 1.610 62.825 61.300 -0.141 0.000 1.417 37 I CB -1.424 36.532 38.000 -0.074 0.000 1.078 37 I HN 0.283 nan 8.210 nan 0.000 0.421 38 D N 0.793 121.107 120.400 -0.143 0.000 2.144 38 D HA -0.137 4.531 4.640 0.046 0.000 0.200 38 D C 2.170 178.368 176.300 -0.171 0.000 0.978 38 D CA 0.783 54.741 54.000 -0.070 0.000 0.833 38 D CB -0.213 40.612 40.800 0.042 0.000 0.961 38 D HN 0.158 nan 8.370 nan 0.000 0.470 39 L N 0.637 121.664 121.223 -0.327 0.000 2.017 39 L HA -0.115 4.252 4.340 0.046 0.000 0.208 39 L C 2.061 178.772 176.870 -0.265 0.000 1.073 39 L CA 1.396 56.015 54.840 -0.368 0.000 0.745 39 L CB -0.823 40.890 42.059 -0.577 0.000 0.894 39 L HN 0.025 nan 8.230 nan 0.000 0.432 40 L N -0.085 120.977 121.223 -0.268 0.000 2.042 40 L HA -0.207 4.160 4.340 0.046 0.000 0.210 40 L C 2.734 179.428 176.870 -0.294 0.000 1.076 40 L CA 2.029 56.691 54.840 -0.297 0.000 0.749 40 L CB -0.869 40.974 42.059 -0.360 0.000 0.893 40 L HN 0.408 nan 8.230 nan 0.000 0.432 41 R N -0.718 119.694 120.500 -0.146 0.000 2.083 41 R HA -0.167 4.200 4.340 0.046 0.000 0.237 41 R C 2.083 178.325 176.300 -0.098 0.000 1.137 41 R CA 1.632 57.714 56.100 -0.029 0.000 0.951 41 R CB -0.144 30.183 30.300 0.045 0.000 0.851 41 R HN 0.403 nan 8.270 nan 0.000 0.434 42 E N 0.768 120.905 120.200 -0.105 0.000 2.110 42 E HA -0.183 4.195 4.350 0.046 0.000 0.193 42 E C 2.113 178.637 176.600 -0.126 0.000 0.988 42 E CA 0.952 57.295 56.400 -0.095 0.000 0.804 42 E CB -0.210 29.445 29.700 -0.076 0.000 0.745 42 E HN 0.438 nan 8.360 nan 0.000 0.458 43 L N 1.246 122.377 121.223 -0.152 0.000 2.046 43 L HA -0.177 4.191 4.340 0.046 0.000 0.208 43 L C 2.644 179.310 176.870 -0.340 0.000 1.077 43 L CA 1.533 56.305 54.840 -0.114 0.000 0.747 43 L CB -0.618 41.438 42.059 -0.004 0.000 0.896 43 L HN 0.155 nan 8.230 nan 0.000 0.432 44 S N -1.039 114.261 115.700 -0.668 0.000 2.402 44 S HA -0.164 4.334 4.470 0.046 0.000 0.229 44 S C 1.986 176.245 174.600 -0.567 0.000 1.021 44 S CA 1.409 58.863 58.200 -1.243 0.000 0.974 44 S CB -0.779 61.961 63.200 -0.767 0.000 0.800 44 S HN 0.571 nan 8.310 nan 0.000 0.484 45 T N 0.052 114.441 114.554 -0.276 0.000 2.978 45 T HA 0.271 4.648 4.350 0.046 0.000 0.262 45 T C 1.845 176.486 174.700 -0.099 0.000 1.063 45 T CA 0.566 62.581 62.100 -0.142 0.000 1.140 45 T CB -0.621 68.200 68.868 -0.078 0.000 0.886 45 T HN 0.408 nan 8.240 nan 0.000 0.470 46 I N 0.719 121.232 120.570 -0.095 0.000 2.286 46 I HA 0.035 4.233 4.170 0.046 0.000 0.245 46 I C 2.154 178.266 176.117 -0.008 0.000 1.104 46 I CA 1.190 62.469 61.300 -0.036 0.000 1.397 46 I CB -0.148 37.843 38.000 -0.015 0.000 1.072 46 I HN 0.206 nan 8.210 nan 0.000 0.417 47 L N -0.007 121.209 121.223 -0.010 0.000 2.554 47 L HA 0.263 4.630 4.340 0.046 0.000 0.225 47 L C 1.227 178.165 176.870 0.113 0.000 1.104 47 L CA 0.385 55.289 54.840 0.105 0.000 0.866 47 L CB -0.179 42.066 42.059 0.310 0.000 1.047 47 L HN 0.430 nan 8.230 nan 0.000 0.468 48 G N 1.530 110.321 108.800 -0.015 0.000 2.256 48 G HA2 -0.296 3.691 3.960 0.046 0.000 0.272 48 G HA3 -0.296 3.691 3.960 0.046 0.000 0.272 48 G C -0.171 174.808 174.900 0.133 0.000 1.076 48 G CA 0.296 45.410 45.100 0.023 0.000 0.882 48 G HN 0.335 nan 8.290 nan 0.000 0.497 49 F N -0.581 119.440 119.950 0.119 0.000 2.598 49 F HA 0.928 5.482 4.527 0.045 0.000 0.327 49 F C 0.217 176.111 175.800 0.156 0.000 1.057 49 F CA -1.102 56.977 58.000 0.132 0.000 0.957 49 F CB 1.109 40.197 39.000 0.146 0.000 1.278 49 F HN 0.388 nan 8.300 nan 0.000 0.484 50 T N -0.296 114.524 114.554 0.443 0.000 2.952 50 T HA 0.800 5.177 4.350 0.046 0.000 0.286 50 T C -1.191 173.783 174.700 0.458 0.000 1.024 50 T CA -0.530 61.743 62.100 0.288 0.000 1.029 50 T CB 1.796 70.719 68.868 0.093 0.000 1.094 50 T HN 1.106 nan 8.240 nan 0.000 0.515 51 Y N -1.895 118.504 120.300 0.164 0.000 2.689 51 Y HA 0.765 5.343 4.550 0.046 0.000 0.333 51 Y C -1.188 174.742 175.900 0.050 0.000 1.208 51 Y CA -1.293 56.872 58.100 0.109 0.000 1.055 51 Y CB 1.437 40.007 38.460 0.184 0.000 1.304 51 Y HN 0.887 nan 8.280 nan 0.000 0.455 52 E N 1.941 122.231 120.200 0.150 0.000 2.241 52 E HA 0.495 4.872 4.350 0.046 0.000 0.263 52 E C -1.656 175.012 176.600 0.113 0.000 0.882 52 E CA -0.754 55.686 56.400 0.067 0.000 0.769 52 E CB 1.636 31.355 29.700 0.032 0.000 1.185 52 E HN 0.737 nan 8.360 nan 0.000 0.415 53 I N 4.097 124.719 120.570 0.087 0.000 2.529 53 I HA 0.302 4.500 4.170 0.046 0.000 0.284 53 I C 0.473 176.516 176.117 -0.123 0.000 1.082 53 I CA -0.012 61.228 61.300 -0.100 0.000 1.406 53 I CB 0.740 38.508 38.000 -0.387 0.000 1.405 53 I HN 0.410 nan 8.210 nan 0.000 0.548 54 R N 5.691 126.099 120.500 -0.154 0.000 2.771 54 R HA 0.629 4.997 4.340 0.046 0.000 0.274 54 R C -1.441 174.791 176.300 -0.112 0.000 0.987 54 R CA -1.028 55.033 56.100 -0.065 0.000 0.908 54 R CB 2.240 32.525 30.300 -0.025 0.000 1.213 54 R HN 0.471 nan 8.270 nan 0.000 0.468 55 L N 1.999 123.210 121.223 -0.020 0.000 2.275 55 L HA 0.309 4.676 4.340 0.046 0.000 0.288 55 L C 0.433 177.280 176.870 -0.038 0.000 1.046 55 L CA -0.851 53.967 54.840 -0.036 0.000 0.805 55 L CB 1.689 43.788 42.059 0.066 0.000 1.193 55 L HN 0.355 nan 8.230 nan 0.000 0.426 56 V N 3.839 123.701 119.914 -0.086 0.000 2.583 56 V HA -0.152 3.996 4.120 0.046 0.000 0.302 56 V C 1.442 177.517 176.094 -0.030 0.000 1.033 56 V CA 0.487 62.743 62.300 -0.074 0.000 1.194 56 V CB 0.873 32.623 31.823 -0.120 0.000 0.879 56 V HN 0.962 nan 8.190 nan 0.000 0.482 57 E N 4.508 124.702 120.200 -0.010 0.000 2.070 57 E HA -0.221 4.156 4.350 0.046 0.000 0.197 57 E C 1.550 178.160 176.600 0.016 0.000 1.004 57 E CA 2.206 58.612 56.400 0.011 0.000 0.805 57 E CB -0.142 29.566 29.700 0.013 0.000 0.744 57 E HN 1.034 nan 8.360 nan 0.000 0.451 58 D N -1.288 119.120 120.400 0.013 0.000 2.349 58 D HA 0.050 4.717 4.640 0.046 0.000 0.224 58 D C 1.089 177.405 176.300 0.026 0.000 1.029 58 D CA 0.798 54.812 54.000 0.024 0.000 0.879 58 D CB -0.337 40.482 40.800 0.032 0.000 0.906 58 D HN 0.315 nan 8.370 nan 0.000 0.528 59 G N 0.370 109.175 108.800 0.008 0.000 2.225 59 G HA2 -0.323 3.665 3.960 0.046 0.000 0.267 59 G HA3 -0.323 3.665 3.960 0.046 0.000 0.267 59 G C 0.015 174.929 174.900 0.023 0.000 1.024 59 G CA 0.601 45.706 45.100 0.007 0.000 0.784 59 G HN 0.521 nan 8.290 nan 0.000 0.507 60 K N -1.937 118.471 120.400 0.014 0.000 2.350 60 K HA 0.622 4.970 4.320 0.046 0.000 0.241 60 K C 0.445 177.061 176.600 0.026 0.000 0.994 60 K CA -1.131 55.209 56.287 0.087 0.000 0.839 60 K CB 1.246 33.816 32.500 0.118 0.000 1.244 60 K HN -0.039 nan 8.250 nan 0.000 0.443 61 Y N 0.317 120.653 120.300 0.060 0.000 2.201 61 Y HA 0.158 4.737 4.550 0.047 0.000 0.292 61 Y C 1.066 177.036 175.900 0.117 0.000 1.119 61 Y CA 0.872 59.011 58.100 0.065 0.000 1.127 61 Y CB 0.609 39.105 38.460 0.058 0.000 1.019 61 Y HN 0.786 nan 8.280 nan 0.000 0.514 62 G N -0.628 108.374 108.800 0.336 0.000 1.956 62 G HA2 0.501 4.489 3.960 0.046 0.000 0.189 62 G HA3 0.501 4.489 3.960 0.046 0.000 0.189 62 G C -1.678 173.491 174.900 0.449 0.000 1.568 62 G CA -0.376 44.960 45.100 0.393 0.000 1.002 62 G HN 0.408 nan 8.290 nan 0.000 0.653 63 A N 2.000 124.981 122.820 0.268 0.000 2.556 63 A HA 0.918 5.265 4.320 0.046 0.000 0.294 63 A C -0.431 176.814 177.584 -0.565 0.000 1.091 63 A CA -0.657 51.318 52.037 -0.104 0.000 0.704 63 A CB 2.073 21.051 19.000 -0.037 0.000 1.300 63 A HN 1.047 nan 8.150 nan 0.000 0.406 64 Q N 1.080 120.263 119.800 -1.028 0.000 2.271 64 Q HA 0.278 4.645 4.340 0.046 0.000 0.258 64 Q C -0.900 174.818 176.000 -0.470 0.000 0.936 64 Q CA -0.608 54.541 55.803 -1.091 0.000 0.909 64 Q CB 1.098 29.005 28.738 -1.385 0.000 1.253 64 Q HN 0.748 nan 8.270 nan 0.000 0.440 65 D N 3.038 123.252 120.400 -0.310 0.000 2.417 65 D HA -0.069 4.598 4.640 0.046 0.000 0.250 65 D C 0.049 176.275 176.300 -0.123 0.000 1.166 65 D CA 0.196 54.104 54.000 -0.152 0.000 0.881 65 D CB 1.003 41.749 40.800 -0.090 0.000 1.164 65 D HN 0.642 nan 8.370 nan 0.000 0.467 66 D N 3.020 123.377 120.400 -0.073 0.000 2.149 66 D HA -0.131 4.536 4.640 0.046 0.000 0.198 66 D C 1.873 178.159 176.300 -0.024 0.000 0.990 66 D CA 1.009 54.986 54.000 -0.039 0.000 0.839 66 D CB 0.421 41.224 40.800 0.005 0.000 0.948 66 D HN 0.268 nan 8.370 nan 0.000 0.460 67 V N 1.630 121.533 119.914 -0.019 0.000 2.341 67 V HA -0.149 3.999 4.120 0.046 0.000 0.240 67 V C 1.796 177.882 176.094 -0.013 0.000 1.035 67 V CA 1.715 64.009 62.300 -0.010 0.000 1.033 67 V CB -0.556 31.265 31.823 -0.003 0.000 0.678 67 V HN 0.192 nan 8.190 nan 0.000 0.464 68 N N 0.781 119.470 118.700 -0.018 0.000 2.412 68 N HA 0.162 4.930 4.740 0.046 0.000 0.184 68 N C 1.371 176.870 175.510 -0.018 0.000 1.101 68 N CA 0.926 53.969 53.050 -0.012 0.000 0.881 68 N CB 0.207 38.691 38.487 -0.006 0.000 0.969 68 N HN 0.453 nan 8.380 nan 0.000 0.459 69 G N -0.644 108.128 108.800 -0.047 0.000 2.187 69 G HA2 -0.356 3.631 3.960 0.046 0.000 0.261 69 G HA3 -0.356 3.631 3.960 0.046 0.000 0.261 69 G C -0.389 174.469 174.900 -0.070 0.000 1.000 69 G CA 0.574 45.633 45.100 -0.068 0.000 0.718 69 G HN 0.556 nan 8.290 nan 0.000 0.519 70 Q N -1.510 118.255 119.800 -0.058 0.000 2.227 70 Q HA 0.542 4.909 4.340 0.046 0.000 0.245 70 Q C -0.203 175.768 176.000 -0.048 0.000 0.926 70 Q CA -0.760 55.052 55.803 0.014 0.000 0.895 70 Q CB 1.027 29.791 28.738 0.043 0.000 1.230 70 Q HN 0.386 nan 8.270 nan 0.000 0.450 71 W N 1.855 123.164 121.300 0.016 0.000 2.375 71 W HA 0.231 4.918 4.660 0.045 0.000 0.336 71 W C 0.386 176.917 176.519 0.020 0.000 1.160 71 W CA -0.031 57.326 57.345 0.020 0.000 1.266 71 W CB 0.748 30.216 29.460 0.014 0.000 1.195 71 W HN 0.705 nan 8.180 nan 0.000 0.599 72 N N 0.388 119.260 118.700 0.286 0.000 3.167 72 N HA 0.776 5.543 4.740 0.046 0.000 0.323 72 N C 0.349 175.972 175.510 0.187 0.000 1.478 72 N CA -0.076 53.081 53.050 0.177 0.000 0.753 72 N CB 0.163 38.714 38.487 0.106 0.000 1.721 72 N HN 0.748 nan 8.380 nan 0.000 0.618 73 G N -0.545 108.323 108.800 0.115 0.000 2.601 73 G HA2 -0.296 3.691 3.960 0.046 0.000 0.252 73 G HA3 -0.296 3.691 3.960 0.046 0.000 0.252 73 G C 0.640 175.559 174.900 0.033 0.000 1.294 73 G CA 0.511 45.658 45.100 0.078 0.000 0.912 73 G HN 0.677 nan 8.290 nan 0.000 0.574 74 M N -0.493 119.096 119.600 -0.019 0.000 2.213 74 M HA -0.084 4.423 4.480 0.046 0.000 0.263 74 M C 2.772 179.041 176.300 -0.051 0.000 1.062 74 M CA 1.836 57.097 55.300 -0.065 0.000 1.105 74 M CB -0.524 32.003 32.600 -0.122 0.000 1.385 74 M HN 0.370 nan 8.290 nan 0.000 0.417 75 V N 0.337 120.249 119.914 -0.003 0.000 2.287 75 V HA -0.280 3.867 4.120 0.046 0.000 0.248 75 V C 2.466 178.510 176.094 -0.083 0.000 1.053 75 V CA 2.059 64.312 62.300 -0.078 0.000 1.027 75 V CB -0.745 31.060 31.823 -0.030 0.000 0.646 75 V HN 0.422 nan 8.190 nan 0.000 0.447 76 R N 0.573 121.096 120.500 0.040 0.000 2.092 76 R HA -0.127 4.241 4.340 0.046 0.000 0.231 76 R C 2.111 178.415 176.300 0.006 0.000 1.119 76 R CA 1.655 57.788 56.100 0.054 0.000 0.970 76 R CB -0.521 29.857 30.300 0.129 0.000 0.864 76 R HN 0.630 nan 8.270 nan 0.000 0.440 77 E N -0.014 120.180 120.200 -0.009 0.000 2.110 77 E HA -0.174 4.204 4.350 0.046 0.000 0.193 77 E C 1.955 178.534 176.600 -0.035 0.000 0.988 77 E CA 1.419 57.806 56.400 -0.021 0.000 0.804 77 E CB -0.140 29.536 29.700 -0.039 0.000 0.745 77 E HN 0.336 nan 8.360 nan 0.000 0.458 78 L N 0.643 121.822 121.223 -0.074 0.000 2.027 78 L HA -0.164 4.204 4.340 0.046 0.000 0.206 78 L C 2.499 179.357 176.870 -0.020 0.000 1.074 78 L CA 0.842 55.624 54.840 -0.096 0.000 0.745 78 L CB -0.359 41.595 42.059 -0.176 0.000 0.898 78 L HN 0.141 nan 8.230 nan 0.000 0.433 79 I N 0.088 120.625 120.570 -0.055 0.000 2.208 79 I HA -0.314 3.883 4.170 0.046 0.000 0.245 79 I C 1.431 177.563 176.117 0.025 0.000 1.097 79 I CA 1.348 62.625 61.300 -0.038 0.000 1.363 79 I CB -0.325 37.613 38.000 -0.103 0.000 1.051 79 I HN 0.281 nan 8.210 nan 0.000 0.413 80 D N -0.391 120.022 120.400 0.021 0.000 2.336 80 D HA -0.011 4.657 4.640 0.046 0.000 0.229 80 D C 0.217 176.567 176.300 0.083 0.000 1.061 80 D CA 0.314 54.316 54.000 0.004 0.000 0.875 80 D CB -0.351 40.452 40.800 0.004 0.000 0.904 80 D HN 0.428 nan 8.370 nan 0.000 0.525 81 H N -0.596 118.436 119.070 -0.062 0.000 2.741 81 H HA -0.175 4.409 4.556 0.046 0.000 0.305 81 H C 0.913 176.208 175.328 -0.055 0.000 1.169 81 H CA 0.403 56.414 56.048 -0.062 0.000 1.144 81 H CB -0.870 28.863 29.762 -0.049 0.000 1.397 81 H HN 0.221 nan 8.280 nan 0.000 0.409 82 K N -0.123 120.304 120.400 0.045 0.000 2.379 82 K HA 0.382 4.730 4.320 0.046 0.000 0.194 82 K C 0.789 177.370 176.600 -0.032 0.000 1.031 82 K CA 0.743 57.034 56.287 0.007 0.000 1.037 82 K CB 0.888 33.389 32.500 0.001 0.000 0.824 82 K HN 0.300 nan 8.250 nan 0.000 0.516 83 A N 0.479 123.260 122.820 -0.064 0.000 2.539 83 A HA 0.293 4.641 4.320 0.046 0.000 0.296 83 A C -0.610 176.872 177.584 -0.169 0.000 1.073 83 A CA -0.765 51.206 52.037 -0.110 0.000 0.700 83 A CB 1.333 20.265 19.000 -0.114 0.000 1.296 83 A HN -0.063 nan 8.150 nan 0.000 0.405 84 D N 0.096 120.366 120.400 -0.216 0.000 2.216 84 D HA 0.179 4.847 4.640 0.046 0.000 0.208 84 D C 0.184 176.288 176.300 -0.326 0.000 0.960 84 D CA 1.293 55.113 54.000 -0.300 0.000 0.861 84 D CB 0.293 40.863 40.800 -0.383 0.000 0.985 84 D HN 0.448 nan 8.370 nan 0.000 0.493 85 L N -0.294 120.746 121.223 -0.305 0.000 2.376 85 L HA 0.631 4.999 4.340 0.046 0.000 0.258 85 L C -1.045 175.699 176.870 -0.209 0.000 1.013 85 L CA -1.073 53.602 54.840 -0.275 0.000 0.822 85 L CB 2.502 44.358 42.059 -0.338 0.000 1.388 85 L HN -0.242 nan 8.230 nan 0.000 0.413 86 A N 1.615 124.333 122.820 -0.169 0.000 2.332 86 A HA 0.761 5.108 4.320 0.046 0.000 0.300 86 A C -1.111 176.425 177.584 -0.081 0.000 1.153 86 A CA -0.442 51.513 52.037 -0.137 0.000 0.764 86 A CB 1.334 20.256 19.000 -0.130 0.000 1.174 86 A HN 0.338 nan 8.150 nan 0.000 0.467 87 V N 1.963 121.815 119.914 -0.103 0.000 2.349 87 V HA 0.801 4.949 4.120 0.046 0.000 0.284 87 V C 0.291 176.345 176.094 -0.066 0.000 1.014 87 V CA 0.439 62.697 62.300 -0.068 0.000 0.826 87 V CB 0.387 32.116 31.823 -0.156 0.000 1.009 87 V HN 1.526 nan 8.190 nan 0.000 0.431 88 A N 6.354 129.192 122.820 0.030 0.000 2.511 88 A HA 0.851 5.198 4.320 0.046 0.000 0.293 88 A C -3.023 174.533 177.584 -0.047 0.000 1.098 88 A CA -0.931 51.087 52.037 -0.032 0.000 0.643 88 A CB 1.428 20.344 19.000 -0.140 0.000 1.302 88 A HN 0.424 nan 8.150 nan 0.000 0.446 89 P HA 0.280 nan 4.420 nan 0.000 0.226 89 P C -0.778 176.033 177.300 -0.813 0.000 1.783 89 P CA 0.172 62.526 63.100 -1.244 0.000 0.980 89 P CB -0.441 30.213 31.700 -1.743 0.000 1.967 90 L N 1.637 122.724 121.223 -0.227 0.000 2.261 90 L HA 0.509 4.876 4.340 0.046 0.000 0.289 90 L C 0.204 177.179 176.870 0.176 0.000 1.059 90 L CA -0.693 54.229 54.840 0.137 0.000 0.816 90 L CB 0.556 42.787 42.059 0.286 0.000 1.191 90 L HN 0.133 nan 8.230 nan 0.000 0.431 91 A N 6.243 129.167 122.820 0.173 0.000 2.477 91 A HA 0.346 4.693 4.320 0.046 0.000 0.246 91 A C 0.119 177.592 177.584 -0.185 0.000 1.078 91 A CA -0.189 51.908 52.037 0.101 0.000 0.770 91 A CB -0.308 18.727 19.000 0.059 0.000 1.011 91 A HN 0.734 nan 8.150 nan 0.000 0.494 92 I N 3.270 123.576 120.570 -0.441 0.000 2.363 92 I HA 0.244 4.442 4.170 0.046 0.000 0.292 92 I C 0.715 176.561 176.117 -0.451 0.000 1.075 92 I CA 0.237 60.969 61.300 -0.947 0.000 1.333 92 I CB 0.451 37.982 38.000 -0.781 0.000 1.415 92 I HN 0.785 nan 8.210 nan 0.000 0.502 93 T N 1.578 115.944 114.554 -0.312 0.000 2.916 93 T HA 0.255 4.632 4.350 0.046 0.000 0.292 93 T C 0.640 175.376 174.700 0.060 0.000 1.055 93 T CA -0.657 61.418 62.100 -0.042 0.000 1.009 93 T CB 1.569 70.475 68.868 0.064 0.000 1.118 93 T HN 0.460 nan 8.240 nan 0.000 0.497 94 Y N 2.453 122.760 120.300 0.012 0.000 2.128 94 Y HA -0.166 4.412 4.550 0.046 0.000 0.284 94 Y C 2.422 178.384 175.900 0.102 0.000 1.154 94 Y CA 2.685 60.810 58.100 0.042 0.000 1.149 94 Y CB -0.773 37.703 38.460 0.026 0.000 0.976 94 Y HN 0.545 nan 8.280 nan 0.000 0.505 95 V N -0.913 119.106 119.914 0.175 0.000 2.392 95 V HA -0.263 3.884 4.120 0.046 0.000 0.249 95 V C 2.239 178.477 176.094 0.238 0.000 1.059 95 V CA 2.206 64.632 62.300 0.211 0.000 1.051 95 V CB -0.882 31.138 31.823 0.330 0.000 0.658 95 V HN 0.326 nan 8.190 nan 0.000 0.455 96 R N 0.384 121.018 120.500 0.224 0.000 2.090 96 R HA -0.015 4.352 4.340 0.046 0.000 0.228 96 R C 2.381 178.698 176.300 0.028 0.000 1.110 96 R CA 1.507 57.661 56.100 0.090 0.000 0.973 96 R CB -0.338 30.169 30.300 0.345 0.000 0.869 96 R HN 0.639 nan 8.270 nan 0.000 0.440 97 E N 0.486 120.755 120.200 0.115 0.000 2.333 97 E HA -0.140 4.237 4.350 0.046 0.000 0.198 97 E C 1.372 177.905 176.600 -0.111 0.000 1.007 97 E CA 0.657 57.099 56.400 0.071 0.000 0.845 97 E CB 0.195 29.923 29.700 0.046 0.000 0.766 97 E HN 0.106 nan 8.360 nan 0.000 0.507 98 K N 0.166 120.449 120.400 -0.195 0.000 2.366 98 K HA -0.042 4.305 4.320 0.046 0.000 0.198 98 K C 1.952 178.448 176.600 -0.174 0.000 1.044 98 K CA 0.807 56.979 56.287 -0.191 0.000 0.973 98 K CB 0.289 32.687 32.500 -0.171 0.000 0.767 98 K HN 0.225 nan 8.250 nan 0.000 0.475 99 V N -2.134 117.611 119.914 -0.282 0.000 3.572 99 V HA 0.333 4.480 4.120 0.046 0.000 0.260 99 V C 0.905 176.794 176.094 -0.342 0.000 1.324 99 V CA -0.362 61.717 62.300 -0.368 0.000 1.068 99 V CB -0.379 31.009 31.823 -0.726 0.000 0.837 99 V HN 0.129 nan 8.190 nan 0.000 0.450 100 I N -2.889 117.478 120.570 -0.339 0.000 3.264 100 I HA 0.781 4.979 4.170 0.046 0.000 0.315 100 I C -1.587 174.352 176.117 -0.297 0.000 1.154 100 I CA -0.814 60.283 61.300 -0.338 0.000 0.962 100 I CB 2.187 39.902 38.000 -0.474 0.000 1.265 100 I HN -0.202 nan 8.210 nan 0.000 0.463 101 D N 1.315 121.533 120.400 -0.304 0.000 2.228 101 D HA 0.617 5.284 4.640 0.046 0.000 0.247 101 D C -1.360 174.750 176.300 -0.316 0.000 0.995 101 D CA 0.169 54.059 54.000 -0.184 0.000 0.903 101 D CB 2.037 42.782 40.800 -0.093 0.000 1.205 101 D HN 0.351 nan 8.370 nan 0.000 0.459 102 F N 0.058 119.993 119.950 -0.025 0.000 2.563 102 F HA 0.279 4.834 4.527 0.047 0.000 0.316 102 F C 0.994 176.806 175.800 0.020 0.000 1.076 102 F CA -0.823 57.177 58.000 0.000 0.000 0.921 102 F CB 1.652 40.652 39.000 -0.001 0.000 1.209 102 F HN 0.163 nan 8.300 nan 0.000 0.462 103 S N 1.451 117.307 115.700 0.260 0.000 2.641 103 S HA 0.419 4.917 4.470 0.046 0.000 0.261 103 S C -0.176 174.528 174.600 0.173 0.000 1.257 103 S CA -0.994 57.316 58.200 0.184 0.000 0.983 103 S CB 0.669 63.985 63.200 0.192 0.000 0.990 103 S HN 0.536 nan 8.310 nan 0.000 0.572 104 K N 1.731 122.207 120.400 0.127 0.000 2.276 104 K HA 0.242 4.589 4.320 0.046 0.000 0.259 104 K C -2.257 174.398 176.600 0.091 0.000 1.001 104 K CA -1.510 54.827 56.287 0.084 0.000 0.927 104 K CB -0.084 32.457 32.500 0.069 0.000 0.969 104 K HN 0.544 nan 8.250 nan 0.000 0.490 105 P HA -0.050 nan 4.420 nan 0.000 0.268 105 P C -0.184 177.142 177.300 0.043 0.000 1.205 105 P CA 0.188 63.247 63.100 -0.069 0.000 0.771 105 P CB 0.224 31.830 31.700 -0.156 0.000 0.858 106 F N 0.386 120.420 119.950 0.140 0.000 2.721 106 F HA 0.529 5.083 4.527 0.046 0.000 0.301 106 F C 0.601 176.512 175.800 0.185 0.000 1.096 106 F CA -0.498 57.608 58.000 0.176 0.000 1.308 106 F CB 0.167 39.308 39.000 0.235 0.000 1.086 106 F HN 0.116 nan 8.300 nan 0.000 0.587 107 M N 1.513 121.055 119.600 -0.096 0.000 2.365 107 M HA 0.368 4.875 4.480 0.046 0.000 0.288 107 M C -1.426 174.700 176.300 -0.290 0.000 1.152 107 M CA -0.396 54.847 55.300 -0.094 0.000 0.948 107 M CB 2.157 34.766 32.600 0.015 0.000 1.729 107 M HN 0.150 nan 8.290 nan 0.000 0.487 108 T N 2.539 116.950 114.554 -0.239 0.000 2.925 108 T HA 0.906 5.283 4.350 0.046 0.000 0.285 108 T C -0.384 174.127 174.700 -0.316 0.000 1.021 108 T CA -0.662 61.272 62.100 -0.277 0.000 1.042 108 T CB 1.671 70.431 68.868 -0.179 0.000 1.037 108 T HN 0.827 nan 8.240 nan 0.000 0.481 109 L N -1.752 119.268 121.223 -0.339 0.000 3.042 109 L HA 0.989 5.356 4.340 0.046 0.000 0.282 109 L C -0.514 176.195 176.870 -0.268 0.000 1.032 109 L CA -1.227 53.430 54.840 -0.304 0.000 1.001 109 L CB 1.038 42.855 42.059 -0.404 0.000 1.587 109 L HN 1.092 nan 8.230 nan 0.000 0.368 110 G N -0.213 108.446 108.800 -0.234 0.000 2.673 110 G HA2 0.616 4.603 3.960 0.046 0.000 0.292 110 G HA3 0.616 4.603 3.960 0.046 0.000 0.292 110 G C -1.577 173.184 174.900 -0.232 0.000 1.450 110 G CA -0.880 44.073 45.100 -0.244 0.000 0.837 110 G HN 0.677 nan 8.290 nan 0.000 0.505 111 I N 1.107 121.490 120.570 -0.311 0.000 2.634 111 I HA 0.443 4.640 4.170 0.046 0.000 0.284 111 I C 0.824 176.811 176.117 -0.216 0.000 1.124 111 I CA 0.432 61.560 61.300 -0.286 0.000 1.417 111 I CB 1.483 39.215 38.000 -0.445 0.000 1.396 111 I HN 0.462 nan 8.210 nan 0.000 0.571 112 S N 5.346 120.959 115.700 -0.144 0.000 2.843 112 S HA 0.675 5.173 4.470 0.046 0.000 0.301 112 S C -1.029 173.524 174.600 -0.078 0.000 1.206 112 S CA -0.647 57.496 58.200 -0.096 0.000 0.875 112 S CB 1.177 64.342 63.200 -0.058 0.000 1.248 112 S HN 0.381 nan 8.310 nan 0.000 0.555 113 I N 2.213 122.756 120.570 -0.044 0.000 2.433 113 I HA 0.491 4.689 4.170 0.046 0.000 0.292 113 I C -1.125 175.024 176.117 0.054 0.000 1.001 113 I CA -0.703 60.577 61.300 -0.032 0.000 1.119 113 I CB 1.785 39.743 38.000 -0.071 0.000 1.289 113 I HN 0.398 nan 8.210 nan 0.000 0.438 114 L N 7.946 129.242 121.223 0.122 0.000 2.296 114 L HA 0.584 4.951 4.340 0.046 0.000 0.286 114 L C -1.401 175.656 176.870 0.312 0.000 1.023 114 L CA -0.030 54.942 54.840 0.221 0.000 0.812 114 L CB 0.907 43.150 42.059 0.307 0.000 1.223 114 L HN 0.492 nan 8.230 nan 0.000 0.421 115 Y N 3.617 123.975 120.300 0.096 0.000 2.705 115 Y HA 0.556 5.112 4.550 0.009 0.000 0.332 115 Y C -0.793 175.152 175.900 0.076 0.000 1.221 115 Y CA -1.341 56.809 58.100 0.084 0.000 1.059 115 Y CB 1.317 39.805 38.460 0.046 0.000 1.298 115 Y HN 0.778 nan 8.280 nan 0.000 0.459 116 R N 2.286 122.496 120.500 -0.482 0.000 2.637 116 R HA 0.478 4.845 4.340 0.046 0.000 0.269 116 R C -0.823 175.329 176.300 -0.248 0.000 1.089 116 R CA -0.737 55.151 56.100 -0.353 0.000 1.177 116 R CB 0.838 30.865 30.300 -0.456 0.000 1.091 116 R HN 0.534 nan 8.270 nan 0.000 0.540 117 K N -0.350 119.983 120.400 -0.112 0.000 2.179 117 K HA 0.297 4.644 4.320 0.046 0.000 0.238 117 K C 0.550 177.120 176.600 -0.050 0.000 1.033 117 K CA 0.057 56.320 56.287 -0.040 0.000 0.926 117 K CB 0.716 33.208 32.500 -0.013 0.000 1.151 117 K HN 0.883 nan 8.250 nan 0.000 0.492 118 G N 0.446 109.242 108.800 -0.006 0.000 2.143 118 G HA2 -0.254 3.734 3.960 0.046 0.000 0.249 118 G HA3 -0.254 3.734 3.960 0.046 0.000 0.249 118 G C 0.085 174.998 174.900 0.021 0.000 0.981 118 G CA 0.715 45.816 45.100 0.001 0.000 0.665 118 G HN 0.728 nan 8.290 nan 0.000 0.528 119 T N -2.867 111.721 114.554 0.056 0.000 2.926 119 T HA 0.789 5.167 4.350 0.046 0.000 0.289 119 T C -0.994 173.767 174.700 0.102 0.000 1.054 119 T CA -0.585 61.576 62.100 0.102 0.000 1.015 119 T CB 2.671 71.668 68.868 0.216 0.000 1.167 119 T HN 0.020 nan 8.240 nan 0.000 0.526 120 P HA 0.271 nan 4.420 nan 0.000 0.249 120 P C 0.237 177.567 177.300 0.050 0.000 1.229 120 P CA -0.240 62.894 63.100 0.057 0.000 0.788 120 P CB 0.062 31.786 31.700 0.040 0.000 1.072 121 I N 2.039 122.653 120.570 0.073 0.000 2.742 121 I HA -0.071 4.127 4.170 0.046 0.000 0.287 121 I C 0.983 177.104 176.117 0.008 0.000 1.186 121 I CA 1.032 62.334 61.300 0.004 0.000 1.417 121 I CB -0.069 37.884 38.000 -0.078 0.000 1.377 121 I HN -0.061 nan 8.210 nan 0.000 0.556 122 D N 3.122 123.509 120.400 -0.021 0.000 2.520 122 D HA 0.120 4.788 4.640 0.046 0.000 0.223 122 D C 0.045 176.329 176.300 -0.026 0.000 1.186 122 D CA 0.319 54.314 54.000 -0.010 0.000 0.821 122 D CB 0.749 41.548 40.800 -0.001 0.000 1.072 122 D HN 0.666 nan 8.370 nan 0.000 0.518 123 S N -2.049 113.618 115.700 -0.055 0.000 2.643 123 S HA 0.550 5.047 4.470 0.046 0.000 0.266 123 S C 0.900 175.450 174.600 -0.084 0.000 1.130 123 S CA -0.206 57.964 58.200 -0.049 0.000 0.817 123 S CB 0.762 63.948 63.200 -0.024 0.000 1.107 123 S HN -0.126 nan 8.310 nan 0.000 0.471 124 A N 0.738 123.535 122.820 -0.039 0.000 1.933 124 A HA -0.073 4.275 4.320 0.046 0.000 0.218 124 A C 1.777 179.319 177.584 -0.071 0.000 1.175 124 A CA 2.081 54.093 52.037 -0.042 0.000 0.628 124 A CB -1.195 17.909 19.000 0.173 0.000 0.814 124 A HN 0.891 nan 8.150 nan 0.000 0.444 125 D N 0.097 120.478 120.400 -0.031 0.000 2.123 125 D HA -0.171 4.497 4.640 0.046 0.000 0.196 125 D C 1.094 177.343 176.300 -0.085 0.000 0.992 125 D CA 1.514 55.484 54.000 -0.050 0.000 0.833 125 D CB -0.210 40.566 40.800 -0.039 0.000 0.954 125 D HN 0.380 nan 8.370 nan 0.000 0.455 126 D N 0.110 120.452 120.400 -0.097 0.000 2.144 126 D HA -0.114 4.554 4.640 0.046 0.000 0.199 126 D C 2.318 178.523 176.300 -0.159 0.000 0.984 126 D CA 0.399 54.335 54.000 -0.106 0.000 0.834 126 D CB -0.213 40.528 40.800 -0.098 0.000 0.955 126 D HN 0.340 nan 8.370 nan 0.000 0.465 127 L N 0.507 121.576 121.223 -0.258 0.000 2.072 127 L HA -0.050 4.317 4.340 0.046 0.000 0.205 127 L C 2.566 179.222 176.870 -0.357 0.000 1.079 127 L CA 0.895 55.495 54.840 -0.399 0.000 0.752 127 L CB -0.398 41.219 42.059 -0.738 0.000 0.906 127 L HN -0.042 nan 8.230 nan 0.000 0.436 128 A N 1.283 123.925 122.820 -0.297 0.000 1.933 128 A HA -0.224 4.124 4.320 0.046 0.000 0.218 128 A C 2.129 179.683 177.584 -0.051 0.000 1.175 128 A CA 1.913 53.869 52.037 -0.136 0.000 0.628 128 A CB -0.489 18.482 19.000 -0.047 0.000 0.814 128 A HN 0.537 nan 8.150 nan 0.000 0.444 129 K N -0.325 120.041 120.400 -0.057 0.000 2.505 129 K HA 0.045 4.392 4.320 0.046 0.000 0.192 129 K C 0.060 176.649 176.600 -0.017 0.000 1.025 129 K CA 0.453 56.725 56.287 -0.025 0.000 1.086 129 K CB -0.175 32.309 32.500 -0.027 0.000 0.840 129 K HN 0.660 nan 8.250 nan 0.000 0.514 130 Q N -0.879 118.902 119.800 -0.031 0.000 2.553 130 Q HA 0.305 4.672 4.340 0.046 0.000 0.293 130 Q C -0.107 175.884 176.000 -0.015 0.000 1.038 130 Q CA -0.851 54.945 55.803 -0.012 0.000 0.777 130 Q CB 1.520 30.247 28.738 -0.019 0.000 1.487 130 Q HN 0.060 nan 8.270 nan 0.000 0.426 131 T N -3.668 110.908 114.554 0.036 0.000 3.058 131 T HA 0.212 4.589 4.350 0.046 0.000 0.278 131 T C 0.993 175.772 174.700 0.132 0.000 0.974 131 T CA 0.197 62.360 62.100 0.106 0.000 0.893 131 T CB 0.217 69.210 68.868 0.207 0.000 1.138 131 T HN 0.516 nan 8.240 nan 0.000 0.529 132 K N 2.545 122.993 120.400 0.081 0.000 1.991 132 K HA 0.204 4.551 4.320 0.046 0.000 0.207 132 K C 0.554 177.221 176.600 0.113 0.000 1.045 132 K CA 0.773 57.115 56.287 0.092 0.000 0.937 132 K CB -0.750 31.792 32.500 0.070 0.000 0.720 132 K HN 0.509 nan 8.250 nan 0.000 0.438 133 I N 2.847 123.471 120.570 0.090 0.000 2.452 133 I HA 0.041 4.239 4.170 0.046 0.000 0.287 133 I C 0.147 176.334 176.117 0.117 0.000 1.079 133 I CA -0.116 61.254 61.300 0.117 0.000 1.387 133 I CB 0.846 38.879 38.000 0.055 0.000 1.404 133 I HN 0.289 nan 8.210 nan 0.000 0.522 134 E N 6.274 126.593 120.200 0.198 0.000 2.349 134 E HA 0.404 4.782 4.350 0.046 0.000 0.262 134 E C -1.352 175.277 176.600 0.049 0.000 1.088 134 E CA -0.388 56.140 56.400 0.214 0.000 0.899 134 E CB 1.380 31.308 29.700 0.380 0.000 1.044 134 E HN 0.499 nan 8.360 nan 0.000 0.420 135 Y N -1.890 118.395 120.300 -0.024 0.000 2.609 135 Y HA 0.753 5.331 4.550 0.047 0.000 0.336 135 Y C -0.206 175.646 175.900 -0.080 0.000 1.129 135 Y CA -0.943 56.910 58.100 -0.412 0.000 1.040 135 Y CB 1.443 39.669 38.460 -0.390 0.000 1.310 135 Y HN 0.610 nan 8.280 nan 0.000 0.460 136 G N -0.095 108.743 108.800 0.063 0.000 2.561 136 G HA2 0.812 4.800 3.960 0.046 0.000 0.310 136 G HA3 0.812 4.800 3.960 0.046 0.000 0.310 136 G C -1.969 173.088 174.900 0.261 0.000 1.292 136 G CA -0.378 44.884 45.100 0.270 0.000 0.811 136 G HN 1.439 nan 8.290 nan 0.000 0.482 137 A N -1.555 121.448 122.820 0.304 0.000 2.567 137 A HA 0.797 5.144 4.320 0.046 0.000 0.289 137 A C -0.859 176.955 177.584 0.383 0.000 1.177 137 A CA -0.427 51.712 52.037 0.171 0.000 0.694 137 A CB 0.937 19.938 19.000 0.002 0.000 1.292 137 A HN 1.554 nan 8.150 nan 0.000 0.425 138 V N 1.806 121.902 119.914 0.303 0.000 2.529 138 V HA 0.108 4.255 4.120 0.046 0.000 0.292 138 V C 0.864 177.075 176.094 0.195 0.000 1.028 138 V CA 0.242 62.711 62.300 0.282 0.000 1.074 138 V CB 0.715 32.661 31.823 0.205 0.000 0.958 138 V HN 0.890 nan 8.190 nan 0.000 0.481 139 E N 4.526 124.837 120.200 0.185 0.000 2.480 139 E HA -0.054 4.323 4.350 0.046 0.000 0.258 139 E C 0.262 176.941 176.600 0.132 0.000 0.984 139 E CA 0.072 56.569 56.400 0.161 0.000 0.930 139 E CB 0.111 29.893 29.700 0.136 0.000 0.936 139 E HN 0.770 nan 8.360 nan 0.000 0.466 140 D N 1.763 122.238 120.400 0.125 0.000 3.046 140 D HA -0.158 4.510 4.640 0.046 0.000 0.210 140 D C 0.232 176.578 176.300 0.077 0.000 1.124 140 D CA 1.297 55.347 54.000 0.084 0.000 0.986 140 D CB -1.478 39.365 40.800 0.072 0.000 1.118 140 D HN 0.574 nan 8.370 nan 0.000 0.416 141 G N -0.627 108.219 108.800 0.077 0.000 2.621 141 G HA2 0.464 4.451 3.960 0.046 0.000 0.271 141 G HA3 0.464 4.451 3.960 0.046 0.000 0.271 141 G C 1.362 176.285 174.900 0.038 0.000 1.236 141 G CA 0.235 45.357 45.100 0.037 0.000 0.958 141 G HN 0.233 nan 8.290 nan 0.000 0.512 142 A N -0.778 122.050 122.820 0.013 0.000 1.978 142 A HA -0.045 4.302 4.320 0.046 0.000 0.220 142 A C 2.457 180.072 177.584 0.052 0.000 1.170 142 A CA 2.504 54.563 52.037 0.036 0.000 0.636 142 A CB -0.884 18.124 19.000 0.014 0.000 0.810 142 A HN 0.585 nan 8.150 nan 0.000 0.448 143 T N -0.432 114.142 114.554 0.035 0.000 2.701 143 T HA -0.155 4.223 4.350 0.046 0.000 0.263 143 T C 1.972 176.830 174.700 0.264 0.000 1.040 143 T CA 1.532 63.688 62.100 0.094 0.000 1.147 143 T CB -0.289 68.586 68.868 0.011 0.000 0.865 143 T HN 0.478 nan 8.240 nan 0.000 0.426 144 M N 1.030 120.736 119.600 0.177 0.000 2.108 144 M HA -0.159 4.348 4.480 0.046 0.000 0.261 144 M C 2.110 178.412 176.300 0.003 0.000 1.066 144 M CA 1.651 57.057 55.300 0.177 0.000 1.107 144 M CB -0.646 32.047 32.600 0.155 0.000 1.356 144 M HN 0.224 nan 8.290 nan 0.000 0.406 145 T N 0.496 115.037 114.554 -0.021 0.000 2.833 145 T HA -0.166 4.211 4.350 0.046 0.000 0.269 145 T C 1.292 175.908 174.700 -0.139 0.000 1.054 145 T CA 1.463 63.486 62.100 -0.129 0.000 1.135 145 T CB -0.553 68.292 68.868 -0.037 0.000 0.869 145 T HN 0.511 nan 8.240 nan 0.000 0.466 146 F N 1.256 121.112 119.950 -0.157 0.000 2.095 146 F HA -0.083 4.472 4.527 0.046 0.000 0.298 146 F C 1.648 177.242 175.800 -0.343 0.000 1.104 146 F CA 1.230 59.079 58.000 -0.253 0.000 1.232 146 F CB -0.509 38.292 39.000 -0.331 0.000 0.987 146 F HN 0.108 nan 8.300 nan 0.000 0.475 147 F N 0.852 120.688 119.950 -0.191 0.000 2.186 147 F HA -0.093 4.460 4.527 0.044 0.000 0.299 147 F C 2.526 178.020 175.800 -0.510 0.000 1.090 147 F CA 1.756 59.629 58.000 -0.212 0.000 1.307 147 F CB -0.766 38.300 39.000 0.110 0.000 1.019 147 F HN -0.080 nan 8.300 nan 0.000 0.489 148 K N 0.384 120.279 120.400 -0.842 0.000 2.097 148 K HA -0.152 4.195 4.320 0.046 0.000 0.206 148 K C 1.586 177.802 176.600 -0.640 0.000 1.049 148 K CA 1.209 56.597 56.287 -1.498 0.000 0.933 148 K CB 0.088 31.716 32.500 -1.453 0.000 0.717 148 K HN -0.006 nan 8.250 nan 0.000 0.442 149 K N 0.531 120.656 120.400 -0.457 0.000 2.374 149 K HA 0.084 4.432 4.320 0.046 0.000 0.196 149 K C 0.359 176.768 176.600 -0.319 0.000 1.023 149 K CA 0.036 56.140 56.287 -0.304 0.000 1.103 149 K CB 0.743 33.099 32.500 -0.239 0.000 0.848 149 K HN -0.011 nan 8.250 nan 0.000 0.528 150 S N 1.344 116.792 115.700 -0.421 0.000 2.533 150 S HA 0.090 4.588 4.470 0.046 0.000 0.282 150 S C 0.761 175.262 174.600 -0.164 0.000 1.304 150 S CA -0.049 57.916 58.200 -0.390 0.000 1.063 150 S CB 0.562 63.470 63.200 -0.488 0.000 0.881 150 S HN 0.130 nan 8.310 nan 0.000 0.493 151 K N 3.771 124.086 120.400 -0.141 0.000 2.374 151 K HA 0.271 4.619 4.320 0.046 0.000 0.196 151 K C -0.225 176.330 176.600 -0.074 0.000 1.023 151 K CA 0.092 56.330 56.287 -0.081 0.000 1.103 151 K CB 0.163 32.615 32.500 -0.080 0.000 0.848 151 K HN 0.587 nan 8.250 nan 0.000 0.528 152 I N 2.324 122.838 120.570 -0.093 0.000 2.379 152 I HA -0.088 4.110 4.170 0.046 0.000 0.290 152 I C 1.708 177.741 176.117 -0.140 0.000 1.063 152 I CA -0.214 60.993 61.300 -0.155 0.000 1.351 152 I CB 1.410 39.245 38.000 -0.276 0.000 1.410 152 I HN 0.166 nan 8.210 nan 0.000 0.505 153 S N 3.135 118.767 115.700 -0.114 0.000 2.381 153 S HA -0.282 4.216 4.470 0.046 0.000 0.230 153 S C 1.757 176.328 174.600 -0.048 0.000 1.052 153 S CA 2.290 60.455 58.200 -0.059 0.000 1.068 153 S CB -0.752 62.414 63.200 -0.057 0.000 0.918 153 S HN 0.748 nan 8.310 nan 0.000 0.448 154 T N 1.113 115.567 114.554 -0.166 0.000 2.720 154 T HA -0.066 4.312 4.350 0.046 0.000 0.268 154 T C 1.519 176.295 174.700 0.126 0.000 1.037 154 T CA 1.802 63.834 62.100 -0.114 0.000 1.144 154 T CB -0.607 68.091 68.868 -0.284 0.000 0.864 154 T HN 0.694 nan 8.240 nan 0.000 0.444 155 Y N 0.741 121.127 120.300 0.144 0.000 2.337 155 Y HA -0.033 4.542 4.550 0.042 0.000 0.293 155 Y C 2.575 178.676 175.900 0.336 0.000 1.123 155 Y CA 0.353 58.622 58.100 0.282 0.000 1.201 155 Y CB -0.129 38.335 38.460 0.007 0.000 1.011 155 Y HN 0.244 nan 8.280 nan 0.000 0.545 156 D N 0.867 121.458 120.400 0.318 0.000 2.117 156 D HA -0.192 4.476 4.640 0.046 0.000 0.197 156 D C 2.072 178.565 176.300 0.321 0.000 0.987 156 D CA 1.352 55.528 54.000 0.294 0.000 0.829 156 D CB -0.019 40.873 40.800 0.154 0.000 0.961 156 D HN 0.072 nan 8.370 nan 0.000 0.460 157 K N -0.569 119.978 120.400 0.245 0.000 2.057 157 K HA -0.129 4.219 4.320 0.046 0.000 0.207 157 K C 2.188 178.971 176.600 0.305 0.000 1.049 157 K CA 1.164 57.580 56.287 0.215 0.000 0.931 157 K CB -0.076 32.511 32.500 0.144 0.000 0.714 157 K HN 0.212 nan 8.250 nan 0.000 0.440 158 M N -0.491 119.339 119.600 0.384 0.000 2.159 158 M HA -0.194 4.313 4.480 0.046 0.000 0.263 158 M C 2.016 178.632 176.300 0.528 0.000 1.063 158 M CA 1.474 57.057 55.300 0.471 0.000 1.110 158 M CB -0.384 32.436 32.600 0.366 0.000 1.374 158 M HN 0.427 nan 8.290 nan 0.000 0.411 159 W N 1.124 122.620 121.300 0.326 0.000 2.355 159 W HA -0.203 4.483 4.660 0.043 0.000 0.309 159 W C 2.236 178.865 176.519 0.184 0.000 1.206 159 W CA 1.329 58.824 57.345 0.249 0.000 1.284 159 W CB -0.116 29.486 29.460 0.237 0.000 1.145 159 W HN 0.219 nan 8.180 nan 0.000 0.502 160 A N 0.508 123.329 122.820 0.003 0.000 1.940 160 A HA -0.276 4.071 4.320 0.046 0.000 0.219 160 A C 1.814 179.302 177.584 -0.160 0.000 1.176 160 A CA 1.783 53.718 52.037 -0.170 0.000 0.631 160 A CB -1.510 17.496 19.000 0.011 0.000 0.814 160 A HN 0.507 nan 8.150 nan 0.000 0.446 161 F N 0.161 120.034 119.950 -0.127 0.000 2.051 161 F HA -0.172 4.386 4.527 0.052 0.000 0.296 161 F C 2.398 178.035 175.800 -0.272 0.000 1.122 161 F CA 2.278 60.179 58.000 -0.165 0.000 1.201 161 F CB -0.322 38.612 39.000 -0.110 0.000 0.978 161 F HN 0.156 nan 8.300 nan 0.000 0.472 162 M N -0.616 118.953 119.600 -0.052 0.000 2.108 162 M HA -0.234 4.273 4.480 0.046 0.000 0.261 162 M C 2.511 178.569 176.300 -0.403 0.000 1.066 162 M CA 1.875 57.075 55.300 -0.168 0.000 1.107 162 M CB -0.766 31.890 32.600 0.094 0.000 1.356 162 M HN 0.279 nan 8.290 nan 0.000 0.406 163 S N 0.326 115.585 115.700 -0.735 0.000 2.368 163 S HA -0.136 4.361 4.470 0.046 0.000 0.225 163 S C 1.988 176.314 174.600 -0.457 0.000 1.030 163 S CA 1.845 59.555 58.200 -0.818 0.000 0.999 163 S CB -0.269 62.182 63.200 -1.249 0.000 0.844 163 S HN 0.632 nan 8.310 nan 0.000 0.459 164 S N 0.564 116.008 115.700 -0.426 0.000 2.481 164 S HA 0.103 4.600 4.470 0.046 0.000 0.231 164 S C 1.246 175.651 174.600 -0.325 0.000 0.996 164 S CA 0.180 58.183 58.200 -0.328 0.000 0.942 164 S CB -0.256 62.762 63.200 -0.304 0.000 0.768 164 S HN 0.574 nan 8.310 nan 0.000 0.520 165 R N 0.213 120.475 120.500 -0.397 0.000 2.690 165 R HA 0.384 4.752 4.340 0.046 0.000 0.419 165 R C 1.469 177.638 176.300 -0.219 0.000 1.090 165 R CA -0.360 55.540 56.100 -0.334 0.000 1.064 165 R CB 0.083 30.086 30.300 -0.495 0.000 1.391 165 R HN 0.303 nan 8.270 nan 0.000 0.586 166 R N 1.805 122.194 120.500 -0.185 0.000 2.162 166 R HA -0.267 4.101 4.340 0.046 0.000 0.245 166 R C 1.353 177.630 176.300 -0.038 0.000 1.129 166 R CA 2.208 58.251 56.100 -0.094 0.000 0.940 166 R CB 0.040 30.294 30.300 -0.078 0.000 0.875 166 R HN 0.334 nan 8.270 nan 0.000 0.437 167 Q N -0.821 118.951 119.800 -0.047 0.000 2.437 167 Q HA -0.037 4.330 4.340 0.046 0.000 0.210 167 Q C 1.858 177.840 176.000 -0.029 0.000 0.972 167 Q CA 1.250 57.037 55.803 -0.026 0.000 0.903 167 Q CB 0.338 29.058 28.738 -0.030 0.000 0.967 167 Q HN 0.324 nan 8.270 nan 0.000 0.486 168 S N -0.112 115.560 115.700 -0.047 0.000 2.468 168 S HA -0.038 4.460 4.470 0.046 0.000 0.226 168 S C 1.918 176.515 174.600 -0.005 0.000 1.051 168 S CA 0.831 59.005 58.200 -0.043 0.000 0.943 168 S CB 0.477 63.637 63.200 -0.066 0.000 0.810 168 S HN 0.401 nan 8.310 nan 0.000 0.509 169 V N -1.065 118.868 119.914 0.033 0.000 3.621 169 V HA 0.444 4.591 4.120 0.046 0.000 0.263 169 V C 0.317 176.561 176.094 0.250 0.000 1.272 169 V CA -0.012 62.402 62.300 0.190 0.000 1.080 169 V CB -0.493 31.439 31.823 0.182 0.000 0.816 169 V HN 0.196 nan 8.190 nan 0.000 0.451 170 L N 2.825 124.141 121.223 0.156 0.000 2.326 170 L HA 0.634 5.001 4.340 0.046 0.000 0.278 170 L C 0.027 176.989 176.870 0.154 0.000 1.092 170 L CA -0.484 54.475 54.840 0.198 0.000 0.810 170 L CB 1.565 43.723 42.059 0.164 0.000 1.153 170 L HN 0.301 nan 8.230 nan 0.000 0.439 171 V N 0.419 120.451 119.914 0.196 0.000 3.177 171 V HA 0.514 4.661 4.120 0.046 0.000 0.319 171 V C 0.472 176.640 176.094 0.123 0.000 1.125 171 V CA -0.851 61.515 62.300 0.110 0.000 1.029 171 V CB 2.026 33.870 31.823 0.036 0.000 1.119 171 V HN 0.637 nan 8.190 nan 0.000 0.452 172 K N 0.660 121.107 120.400 0.079 0.000 2.361 172 K HA 0.323 4.670 4.320 0.046 0.000 0.194 172 K C 0.514 177.177 176.600 0.106 0.000 1.032 172 K CA 0.961 57.302 56.287 0.090 0.000 1.048 172 K CB 0.314 32.852 32.500 0.062 0.000 0.842 172 K HN 1.021 nan 8.250 nan 0.000 0.526 173 S N -1.201 114.560 115.700 0.101 0.000 2.611 173 S HA 0.332 4.829 4.470 0.046 0.000 0.268 173 S C 0.300 174.975 174.600 0.125 0.000 1.156 173 S CA -0.844 57.426 58.200 0.116 0.000 0.817 173 S CB 1.058 64.306 63.200 0.080 0.000 1.122 173 S HN -0.179 nan 8.310 nan 0.000 0.466 174 N N 0.949 119.753 118.700 0.173 0.000 2.120 174 N HA -0.100 4.668 4.740 0.046 0.000 0.188 174 N C 1.516 177.050 175.510 0.041 0.000 1.024 174 N CA 1.745 54.936 53.050 0.235 0.000 0.852 174 N CB -0.551 38.089 38.487 0.256 0.000 1.003 174 N HN 0.812 nan 8.380 nan 0.000 0.424 175 E N 1.539 121.761 120.200 0.037 0.000 2.058 175 E HA -0.185 4.193 4.350 0.046 0.000 0.194 175 E C 1.776 178.327 176.600 -0.082 0.000 0.997 175 E CA 1.331 57.730 56.400 -0.000 0.000 0.801 175 E CB -0.239 29.476 29.700 0.024 0.000 0.746 175 E HN 0.423 nan 8.360 nan 0.000 0.450 176 E N -0.945 119.194 120.200 -0.102 0.000 2.085 176 E HA -0.162 4.216 4.350 0.046 0.000 0.194 176 E C 2.023 178.438 176.600 -0.308 0.000 0.994 176 E CA 1.245 57.553 56.400 -0.153 0.000 0.801 176 E CB -0.542 29.093 29.700 -0.108 0.000 0.743 176 E HN 0.397 nan 8.360 nan 0.000 0.453 177 G N 1.103 109.564 108.800 -0.565 0.000 2.418 177 G HA2 -0.235 3.752 3.960 0.046 0.000 0.217 177 G HA3 -0.235 3.752 3.960 0.046 0.000 0.217 177 G C 1.578 176.111 174.900 -0.611 0.000 1.158 177 G CA 0.895 45.301 45.100 -1.158 0.000 0.771 177 G HN 0.248 nan 8.290 nan 0.000 0.545 178 I N 0.161 120.528 120.570 -0.339 0.000 2.142 178 I HA -0.185 4.013 4.170 0.046 0.000 0.240 178 I C 2.993 179.083 176.117 -0.045 0.000 1.078 178 I CA 0.991 62.252 61.300 -0.065 0.000 1.343 178 I CB -0.205 37.806 38.000 0.019 0.000 1.046 178 I HN 0.106 nan 8.210 nan 0.000 0.405 179 Q N 0.363 120.113 119.800 -0.082 0.000 2.135 179 Q HA -0.242 4.125 4.340 0.046 0.000 0.204 179 Q C 2.255 178.207 176.000 -0.080 0.000 0.981 179 Q CA 1.451 57.215 55.803 -0.064 0.000 0.856 179 Q CB -0.513 28.183 28.738 -0.070 0.000 0.902 179 Q HN 0.336 nan 8.270 nan 0.000 0.425 180 R N 0.336 120.742 120.500 -0.156 0.000 2.092 180 R HA -0.062 4.306 4.340 0.046 0.000 0.231 180 R C 2.086 178.376 176.300 -0.017 0.000 1.119 180 R CA 0.963 56.923 56.100 -0.232 0.000 0.970 180 R CB -0.508 29.426 30.300 -0.611 0.000 0.864 180 R HN 0.080 nan 8.270 nan 0.000 0.440 181 V N 0.472 120.469 119.914 0.139 0.000 2.427 181 V HA -0.161 3.986 4.120 0.046 0.000 0.248 181 V C 2.141 178.299 176.094 0.105 0.000 1.051 181 V CA 1.594 64.050 62.300 0.261 0.000 1.048 181 V CB -0.349 31.641 31.823 0.278 0.000 0.666 181 V HN 0.290 nan 8.190 nan 0.000 0.456 182 L N 0.450 121.701 121.223 0.048 0.000 2.217 182 L HA -0.063 4.304 4.340 0.046 0.000 0.211 182 L C 2.209 179.081 176.870 0.002 0.000 1.107 182 L CA 1.783 56.630 54.840 0.012 0.000 0.783 182 L CB -0.493 41.570 42.059 0.006 0.000 0.919 182 L HN 0.571 nan 8.230 nan 0.000 0.442 183 T N -4.821 109.734 114.554 0.001 0.000 3.085 183 T HA 0.251 4.629 4.350 0.046 0.000 0.264 183 T C 0.330 175.035 174.700 0.009 0.000 1.019 183 T CA 0.149 62.246 62.100 -0.005 0.000 0.910 183 T CB 0.180 69.035 68.868 -0.022 0.000 1.059 183 T HN 0.242 nan 8.240 nan 0.000 0.542 184 S N -0.332 115.393 115.700 0.040 0.000 2.595 184 S HA 0.410 4.907 4.470 0.046 0.000 0.270 184 S C -1.763 172.930 174.600 0.155 0.000 1.145 184 S CA -0.903 57.342 58.200 0.075 0.000 0.825 184 S CB 1.006 64.238 63.200 0.053 0.000 1.107 184 S HN -0.022 nan 8.310 nan 0.000 0.461 185 D N 1.228 121.733 120.400 0.174 0.000 2.489 185 D HA 0.323 4.991 4.640 0.046 0.000 0.237 185 D C -1.085 175.444 176.300 0.382 0.000 1.212 185 D CA 0.699 54.850 54.000 0.251 0.000 1.058 185 D CB -0.846 40.072 40.800 0.197 0.000 1.098 185 D HN 0.500 nan 8.370 nan 0.000 0.509 186 Y N 1.200 121.677 120.300 0.294 0.000 2.513 186 Y HA 0.546 5.124 4.550 0.047 0.000 0.340 186 Y C -1.477 174.672 175.900 0.415 0.000 1.055 186 Y CA -1.056 57.217 58.100 0.287 0.000 1.020 186 Y CB 1.464 40.034 38.460 0.184 0.000 1.301 186 Y HN 0.222 nan 8.280 nan 0.000 0.453 187 A N 5.228 127.945 122.820 -0.171 0.000 2.337 187 A HA 0.697 5.045 4.320 0.046 0.000 0.329 187 A C -2.198 175.234 177.584 -0.253 0.000 1.146 187 A CA -0.485 51.505 52.037 -0.078 0.000 0.800 187 A CB 0.655 19.451 19.000 -0.339 0.000 1.220 187 A HN 0.618 nan 8.150 nan 0.000 0.472 188 F N 3.532 123.423 119.950 -0.099 0.000 2.426 188 F HA 0.500 5.051 4.527 0.041 0.000 0.348 188 F C -0.740 175.062 175.800 0.004 0.000 1.124 188 F CA -1.555 56.438 58.000 -0.011 0.000 1.008 188 F CB 1.276 40.406 39.000 0.215 0.000 1.139 188 F HN 0.326 nan 8.300 nan 0.000 0.452 189 L N 8.084 129.038 121.223 -0.448 0.000 2.315 189 L HA 0.370 4.738 4.340 0.046 0.000 0.283 189 L C -0.087 176.347 176.870 -0.727 0.000 1.089 189 L CA 0.151 54.737 54.840 -0.424 0.000 0.833 189 L CB 0.076 41.957 42.059 -0.297 0.000 1.170 189 L HN 0.828 nan 8.230 nan 0.000 0.442 190 M N 1.416 120.749 119.600 -0.445 0.000 2.755 190 M HA 0.564 5.071 4.480 0.046 0.000 0.273 190 M C -0.878 175.345 176.300 -0.130 0.000 1.278 190 M CA -0.965 54.129 55.300 -0.345 0.000 0.819 190 M CB 2.297 34.748 32.600 -0.248 0.000 1.694 190 M HN 0.234 nan 8.290 nan 0.000 0.460 191 E N 1.452 121.623 120.200 -0.049 0.000 2.290 191 E HA 0.147 4.525 4.350 0.046 0.000 0.277 191 E C 0.777 177.403 176.600 0.044 0.000 1.035 191 E CA 0.145 56.535 56.400 -0.017 0.000 0.873 191 E CB 1.181 30.906 29.700 0.041 0.000 1.029 191 E HN 0.810 nan 8.360 nan 0.000 0.419 192 S N 2.146 117.841 115.700 -0.008 0.000 2.392 192 S HA -0.287 4.211 4.470 0.046 0.000 0.232 192 S C 1.882 176.551 174.600 0.115 0.000 1.041 192 S CA 2.050 60.268 58.200 0.029 0.000 1.026 192 S CB -0.833 62.347 63.200 -0.034 0.000 0.845 192 S HN 0.693 nan 8.310 nan 0.000 0.465 193 T N -0.996 113.639 114.554 0.136 0.000 2.915 193 T HA -0.044 4.333 4.350 0.046 0.000 0.269 193 T C 1.797 176.826 174.700 0.548 0.000 1.071 193 T CA 1.629 63.901 62.100 0.285 0.000 1.132 193 T CB -1.088 67.935 68.868 0.258 0.000 0.878 193 T HN 0.487 nan 8.240 nan 0.000 0.479 194 T N 1.786 116.593 114.554 0.423 0.000 2.937 194 T HA 0.278 4.655 4.350 0.046 0.000 0.260 194 T C 1.926 176.841 174.700 0.359 0.000 1.051 194 T CA 0.412 62.751 62.100 0.399 0.000 1.141 194 T CB -0.301 68.753 68.868 0.311 0.000 0.879 194 T HN 0.352 nan 8.240 nan 0.000 0.459 195 I N 1.254 121.989 120.570 0.276 0.000 2.226 195 I HA -0.176 4.021 4.170 0.046 0.000 0.245 195 I C 2.741 179.003 176.117 0.242 0.000 1.100 195 I CA 1.370 62.807 61.300 0.228 0.000 1.374 195 I CB -0.346 37.747 38.000 0.154 0.000 1.057 195 I HN 0.345 nan 8.210 nan 0.000 0.413 196 E N 0.981 121.351 120.200 0.284 0.000 2.058 196 E HA -0.291 4.086 4.350 0.046 0.000 0.194 196 E C 2.224 179.037 176.600 0.354 0.000 0.997 196 E CA 1.664 58.244 56.400 0.300 0.000 0.801 196 E CB -0.151 29.751 29.700 0.337 0.000 0.746 196 E HN 0.406 nan 8.360 nan 0.000 0.450 197 F N 0.570 120.692 119.950 0.288 0.000 2.134 197 F HA -0.189 4.365 4.527 0.046 0.000 0.299 197 F C 2.102 177.939 175.800 0.061 0.000 1.097 197 F CA 1.215 59.269 58.000 0.090 0.000 1.264 197 F CB -0.184 38.738 39.000 -0.130 0.000 1.001 197 F HN -0.109 nan 8.300 nan 0.000 0.479 198 V N 0.118 120.189 119.914 0.261 0.000 2.270 198 V HA -0.306 3.842 4.120 0.046 0.000 0.245 198 V C 2.582 178.715 176.094 0.065 0.000 1.043 198 V CA 2.363 64.758 62.300 0.158 0.000 1.014 198 V CB -1.339 30.613 31.823 0.216 0.000 0.645 198 V HN 0.589 nan 8.190 nan 0.000 0.447 199 T N -1.956 112.652 114.554 0.090 0.000 2.881 199 T HA -0.280 4.098 4.350 0.046 0.000 0.270 199 T C 1.786 176.496 174.700 0.016 0.000 1.068 199 T CA 1.537 63.672 62.100 0.059 0.000 1.131 199 T CB -0.334 68.581 68.868 0.078 0.000 0.871 199 T HN 0.481 nan 8.240 nan 0.000 0.479 200 Q N 0.918 120.712 119.800 -0.010 0.000 2.297 200 Q HA 0.009 4.377 4.340 0.046 0.000 0.204 200 Q C 1.982 177.924 176.000 -0.097 0.000 0.962 200 Q CA 0.804 56.578 55.803 -0.048 0.000 0.879 200 Q CB 0.042 28.743 28.738 -0.063 0.000 0.947 200 Q HN 0.581 nan 8.270 nan 0.000 0.462 201 R N -0.279 120.144 120.500 -0.129 0.000 2.334 201 R HA 0.171 4.539 4.340 0.046 0.000 0.212 201 R C 0.112 176.378 176.300 -0.056 0.000 0.897 201 R CA -0.028 55.995 56.100 -0.129 0.000 1.056 201 R CB 0.548 30.719 30.300 -0.215 0.000 1.046 201 R HN -0.034 nan 8.270 nan 0.000 0.513 202 N N 0.516 119.200 118.700 -0.026 0.000 2.581 202 N HA 0.012 4.780 4.740 0.046 0.000 0.279 202 N C 0.389 175.901 175.510 0.003 0.000 1.124 202 N CA -0.347 52.701 53.050 -0.004 0.000 0.833 202 N CB 1.207 39.702 38.487 0.014 0.000 1.338 202 N HN 0.145 nan 8.380 nan 0.000 0.533 203 C N 1.825 121.123 119.300 -0.003 0.000 2.466 203 C HA 0.182 4.670 4.460 0.046 0.000 0.283 203 C C 1.347 176.338 174.990 0.002 0.000 1.472 203 C CA -0.205 58.814 59.018 0.001 0.000 1.765 203 C CB -0.846 26.892 27.740 -0.003 0.000 1.724 203 C HN 0.540 nan 8.230 nan 0.000 0.560 204 N N 0.466 119.167 118.700 0.000 0.000 2.422 204 N HA 0.177 4.945 4.740 0.046 0.000 0.181 204 N C -0.071 175.435 175.510 -0.006 0.000 1.080 204 N CA 0.497 53.542 53.050 -0.008 0.000 0.893 204 N CB 0.209 38.688 38.487 -0.013 0.000 0.973 204 N HN 0.416 nan 8.380 nan 0.000 0.456 205 L N -0.297 120.936 121.223 0.017 0.000 2.334 205 L HA 0.507 4.875 4.340 0.046 0.000 0.270 205 L C 0.482 177.384 176.870 0.053 0.000 1.018 205 L CA -0.237 54.627 54.840 0.040 0.000 0.811 205 L CB 1.790 43.890 42.059 0.068 0.000 1.271 205 L HN -0.211 nan 8.230 nan 0.000 0.443 206 T N 0.492 115.093 114.554 0.078 0.000 2.840 206 T HA 0.331 4.709 4.350 0.046 0.000 0.317 206 T C -1.333 173.431 174.700 0.107 0.000 1.401 206 T CA -0.566 61.583 62.100 0.082 0.000 1.028 206 T CB 1.366 70.274 68.868 0.068 0.000 1.317 206 T HN 0.623 nan 8.240 nan 0.000 0.495 207 Q N 2.586 122.439 119.800 0.088 0.000 2.259 207 Q HA 0.540 4.907 4.340 0.046 0.000 0.246 207 Q C -0.897 175.145 176.000 0.070 0.000 0.920 207 Q CA -0.662 55.188 55.803 0.080 0.000 0.895 207 Q CB 0.595 29.368 28.738 0.058 0.000 1.220 207 Q HN 0.520 nan 8.270 nan 0.000 0.439 208 I N 3.455 124.059 120.570 0.057 0.000 2.406 208 I HA 0.447 4.645 4.170 0.046 0.000 0.290 208 I C 0.796 176.916 176.117 0.005 0.000 0.999 208 I CA 0.553 61.875 61.300 0.038 0.000 1.124 208 I CB 0.302 38.317 38.000 0.024 0.000 1.289 208 I HN 0.981 nan 8.210 nan 0.000 0.441 209 G N 4.906 113.709 108.800 0.004 0.000 2.697 209 G HA2 -0.056 3.931 3.960 0.046 0.000 0.240 209 G HA3 -0.056 3.931 3.960 0.046 0.000 0.240 209 G C 0.121 175.017 174.900 -0.008 0.000 1.346 209 G CA -0.217 44.880 45.100 -0.005 0.000 0.887 209 G HN 0.996 nan 8.290 nan 0.000 0.569 210 G N -1.769 107.022 108.800 -0.014 0.000 2.782 210 G HA2 0.667 4.654 3.960 0.046 0.000 0.201 210 G HA3 0.667 4.654 3.960 0.046 0.000 0.201 210 G C -0.547 174.326 174.900 -0.046 0.000 1.374 210 G CA -0.552 44.533 45.100 -0.025 0.000 1.039 210 G HN 0.916 nan 8.290 nan 0.000 0.576 211 L N 0.498 121.683 121.223 -0.064 0.000 2.331 211 L HA 0.348 4.715 4.340 0.046 0.000 0.278 211 L C 1.550 178.347 176.870 -0.123 0.000 1.106 211 L CA 0.105 54.880 54.840 -0.107 0.000 0.824 211 L CB 1.306 43.294 42.059 -0.119 0.000 1.142 211 L HN 0.413 nan 8.230 nan 0.000 0.443 212 I N 1.555 122.001 120.570 -0.205 0.000 2.716 212 I HA -0.051 4.146 4.170 0.046 0.000 0.259 212 I C 0.372 176.274 176.117 -0.358 0.000 1.172 212 I CA 0.616 61.753 61.300 -0.271 0.000 1.478 212 I CB 0.031 37.745 38.000 -0.477 0.000 1.104 212 I HN 0.750 nan 8.210 nan 0.000 0.439 213 D N -1.168 118.985 120.400 -0.412 0.000 2.759 213 D HA 0.192 4.859 4.640 0.046 0.000 0.321 213 D C -0.972 175.171 176.300 -0.262 0.000 1.267 213 D CA -0.466 53.316 54.000 -0.364 0.000 0.933 213 D CB 1.850 42.248 40.800 -0.670 0.000 1.431 213 D HN -0.228 nan 8.370 nan 0.000 0.504 214 S N -1.011 114.565 115.700 -0.206 0.000 2.672 214 S HA 0.661 5.159 4.470 0.046 0.000 0.291 214 S C -1.020 173.469 174.600 -0.184 0.000 1.145 214 S CA -0.622 57.471 58.200 -0.180 0.000 1.013 214 S CB 0.380 63.504 63.200 -0.128 0.000 1.017 214 S HN 0.655 nan 8.310 nan 0.000 0.487 215 K N 2.393 122.659 120.400 -0.224 0.000 2.305 215 K HA 0.932 5.280 4.320 0.046 0.000 0.268 215 K C -0.156 176.265 176.600 -0.299 0.000 1.034 215 K CA -1.181 54.965 56.287 -0.234 0.000 0.879 215 K CB 0.661 33.020 32.500 -0.235 0.000 1.506 215 K HN 0.656 nan 8.250 nan 0.000 0.425 216 G N -0.586 108.016 108.800 -0.331 0.000 2.660 216 G HA2 0.475 4.463 3.960 0.046 0.000 0.290 216 G HA3 0.475 4.463 3.960 0.046 0.000 0.290 216 G C -1.988 172.678 174.900 -0.390 0.000 1.432 216 G CA -0.903 43.948 45.100 -0.416 0.000 0.807 216 G HN 0.425 nan 8.290 nan 0.000 0.485 217 Y N -0.408 119.606 120.300 -0.477 0.000 2.342 217 Y HA 0.618 5.195 4.550 0.045 0.000 0.334 217 Y C 0.890 176.308 175.900 -0.805 0.000 1.067 217 Y CA -0.561 57.173 58.100 -0.611 0.000 1.128 217 Y CB 2.489 40.487 38.460 -0.770 0.000 1.200 217 Y HN 0.760 nan 8.280 nan 0.000 0.464 218 G N 1.087 109.809 108.800 -0.130 0.000 2.672 218 G HA2 0.508 4.495 3.960 0.046 0.000 0.292 218 G HA3 0.508 4.495 3.960 0.046 0.000 0.292 218 G C -1.716 173.487 174.900 0.505 0.000 1.375 218 G CA -0.765 44.432 45.100 0.161 0.000 0.890 218 G HN 0.413 nan 8.290 nan 0.000 0.476 219 V N 0.423 120.629 119.914 0.486 0.000 2.555 219 V HA 0.545 4.692 4.120 0.046 0.000 0.286 219 V C 1.172 177.354 176.094 0.146 0.000 1.044 219 V CA 0.334 62.813 62.300 0.299 0.000 1.026 219 V CB 1.111 33.044 31.823 0.183 0.000 0.981 219 V HN 0.933 nan 8.190 nan 0.000 0.480 220 G N 3.141 111.920 108.800 -0.034 0.000 2.389 220 G HA2 0.681 4.669 3.960 0.046 0.000 0.317 220 G HA3 0.681 4.669 3.960 0.046 0.000 0.317 220 G C -0.214 174.527 174.900 -0.266 0.000 1.137 220 G CA -0.009 44.883 45.100 -0.347 0.000 0.870 220 G HN 0.875 nan 8.290 nan 0.000 0.496 221 T N -0.521 113.850 114.554 -0.304 0.000 2.864 221 T HA 0.712 5.089 4.350 0.046 0.000 0.299 221 T C -3.189 171.367 174.700 -0.240 0.000 1.166 221 T CA -1.860 60.104 62.100 -0.228 0.000 1.007 221 T CB 2.375 71.157 68.868 -0.142 0.000 1.219 221 T HN 0.238 nan 8.240 nan 0.000 0.506 222 P HA 0.177 nan 4.420 nan 0.000 0.271 222 P C 0.049 177.272 177.300 -0.129 0.000 1.218 222 P CA -0.582 62.415 63.100 -0.171 0.000 0.780 222 P CB 0.296 31.837 31.700 -0.264 0.000 0.901 223 M N 2.375 121.916 119.600 -0.098 0.000 2.248 223 M HA 0.164 4.671 4.480 0.046 0.000 0.343 223 M C 1.153 177.431 176.300 -0.036 0.000 1.243 223 M CA 1.816 57.068 55.300 -0.080 0.000 1.025 223 M CB -0.795 31.759 32.600 -0.077 0.000 1.759 223 M HN 0.752 nan 8.290 nan 0.000 0.452 224 G N 2.725 111.503 108.800 -0.038 0.000 2.179 224 G HA2 -0.267 3.720 3.960 0.046 0.000 0.260 224 G HA3 -0.267 3.720 3.960 0.046 0.000 0.260 224 G C 0.204 175.087 174.900 -0.028 0.000 0.977 224 G CA 0.522 45.609 45.100 -0.022 0.000 0.641 224 G HN 0.960 nan 8.290 nan 0.000 0.533 225 S N 1.468 117.141 115.700 -0.045 0.000 2.537 225 S HA 0.421 4.919 4.470 0.046 0.000 0.286 225 S C 0.193 174.778 174.600 -0.024 0.000 1.299 225 S CA -0.157 58.020 58.200 -0.039 0.000 1.067 225 S CB 1.140 64.311 63.200 -0.049 0.000 0.864 225 S HN 0.248 nan 8.310 nan 0.000 0.494 226 P HA -0.055 nan 4.420 nan 0.000 0.230 226 P C 0.503 177.704 177.300 -0.164 0.000 1.158 226 P CA 0.930 63.961 63.100 -0.115 0.000 0.769 226 P CB -0.060 31.540 31.700 -0.167 0.000 0.807 227 Y N 0.066 120.315 120.300 -0.084 0.000 2.395 227 Y HA -0.006 4.572 4.550 0.046 0.000 0.293 227 Y C 2.916 178.782 175.900 -0.057 0.000 1.123 227 Y CA 0.534 58.582 58.100 -0.087 0.000 1.227 227 Y CB -0.355 38.008 38.460 -0.161 0.000 1.012 227 Y HN -0.196 nan 8.280 nan 0.000 0.552 228 R N 1.019 121.567 120.500 0.080 0.000 2.094 228 R HA -0.207 4.161 4.340 0.046 0.000 0.239 228 R C 1.145 177.481 176.300 0.059 0.000 1.137 228 R CA 2.277 58.409 56.100 0.054 0.000 0.943 228 R CB -0.593 29.718 30.300 0.018 0.000 0.850 228 R HN 0.317 nan 8.270 nan 0.000 0.433 229 D N 0.298 120.717 120.400 0.031 0.000 2.178 229 D HA -0.093 4.575 4.640 0.046 0.000 0.202 229 D C 1.888 178.211 176.300 0.039 0.000 0.974 229 D CA 1.046 55.063 54.000 0.029 0.000 0.841 229 D CB 0.009 40.813 40.800 0.007 0.000 0.953 229 D HN 0.344 nan 8.370 nan 0.000 0.478 230 K N 0.292 120.713 120.400 0.034 0.000 2.097 230 K HA -0.031 4.317 4.320 0.046 0.000 0.205 230 K C 2.044 178.710 176.600 0.111 0.000 1.050 230 K CA 0.468 56.787 56.287 0.055 0.000 0.938 230 K CB 0.248 32.762 32.500 0.024 0.000 0.718 230 K HN 0.105 nan 8.250 nan 0.000 0.442 231 I N 1.407 122.060 120.570 0.139 0.000 2.286 231 I HA -0.210 3.987 4.170 0.046 0.000 0.248 231 I C 2.123 178.314 176.117 0.123 0.000 1.115 231 I CA 1.531 62.919 61.300 0.147 0.000 1.392 231 I CB -1.279 36.803 38.000 0.136 0.000 1.065 231 I HN 0.175 nan 8.210 nan 0.000 0.418 232 T N 1.602 116.220 114.554 0.108 0.000 2.684 232 T HA -0.129 4.248 4.350 0.046 0.000 0.267 232 T C 2.075 176.825 174.700 0.084 0.000 1.036 232 T CA 1.320 63.480 62.100 0.099 0.000 1.148 232 T CB -0.236 68.680 68.868 0.080 0.000 0.863 232 T HN 0.214 nan 8.240 nan 0.000 0.436 233 I N 1.159 121.771 120.570 0.070 0.000 2.208 233 I HA -0.224 3.973 4.170 0.046 0.000 0.245 233 I C 2.845 178.999 176.117 0.062 0.000 1.097 233 I CA 1.216 62.551 61.300 0.057 0.000 1.363 233 I CB -0.442 37.586 38.000 0.046 0.000 1.051 233 I HN 0.202 nan 8.210 nan 0.000 0.413 234 A N 0.912 123.776 122.820 0.074 0.000 1.902 234 A HA -0.160 4.188 4.320 0.046 0.000 0.217 234 A C 2.297 179.921 177.584 0.066 0.000 1.181 234 A CA 1.440 53.516 52.037 0.065 0.000 0.623 234 A CB -0.783 18.262 19.000 0.076 0.000 0.818 234 A HN 0.376 nan 8.150 nan 0.000 0.443 235 I N -0.228 120.396 120.570 0.090 0.000 2.226 235 I HA -0.256 3.942 4.170 0.046 0.000 0.245 235 I C 2.331 178.507 176.117 0.100 0.000 1.100 235 I CA 1.057 62.425 61.300 0.113 0.000 1.374 235 I CB -0.316 37.788 38.000 0.173 0.000 1.057 235 I HN 0.299 nan 8.210 nan 0.000 0.413 236 L N 0.117 121.390 121.223 0.083 0.000 2.083 236 L HA -0.252 4.116 4.340 0.046 0.000 0.209 236 L C 2.667 179.571 176.870 0.056 0.000 1.083 236 L CA 1.428 56.308 54.840 0.067 0.000 0.752 236 L CB -0.596 41.495 42.059 0.054 0.000 0.899 236 L HN 0.385 nan 8.230 nan 0.000 0.433 237 Q N 0.525 120.356 119.800 0.051 0.000 2.079 237 Q HA -0.192 4.176 4.340 0.046 0.000 0.200 237 Q C 2.372 178.398 176.000 0.044 0.000 0.974 237 Q CA 1.345 57.172 55.803 0.041 0.000 0.840 237 Q CB -0.018 28.741 28.738 0.034 0.000 0.898 237 Q HN 0.497 nan 8.270 nan 0.000 0.430 238 L N 0.555 121.808 121.223 0.050 0.000 2.083 238 L HA -0.223 4.144 4.340 0.046 0.000 0.209 238 L C 2.680 179.594 176.870 0.073 0.000 1.083 238 L CA 1.320 56.192 54.840 0.053 0.000 0.752 238 L CB -0.438 41.651 42.059 0.049 0.000 0.899 238 L HN 0.352 nan 8.230 nan 0.000 0.433 239 Q N 1.132 120.981 119.800 0.081 0.000 2.016 239 Q HA -0.256 4.111 4.340 0.046 0.000 0.200 239 Q C 1.988 178.025 176.000 0.062 0.000 0.978 239 Q CA 2.270 58.123 55.803 0.083 0.000 0.833 239 Q CB -0.236 28.549 28.738 0.078 0.000 0.895 239 Q HN 0.629 nan 8.270 nan 0.000 0.427 240 E N -0.376 119.853 120.200 0.048 0.000 2.204 240 E HA -0.197 4.181 4.350 0.046 0.000 0.194 240 E C 1.267 177.890 176.600 0.038 0.000 0.989 240 E CA 1.311 57.733 56.400 0.036 0.000 0.824 240 E CB -0.234 29.484 29.700 0.030 0.000 0.756 240 E HN 0.538 nan 8.360 nan 0.000 0.477 241 E N 0.019 120.245 120.200 0.044 0.000 2.489 241 E HA 0.069 4.447 4.350 0.046 0.000 0.193 241 E C 0.829 177.464 176.600 0.058 0.000 1.057 241 E CA 0.256 56.682 56.400 0.043 0.000 0.866 241 E CB 0.336 30.058 29.700 0.037 0.000 0.916 241 E HN 0.553 nan 8.360 nan 0.000 0.500 242 G N 1.927 110.772 108.800 0.074 0.000 2.162 242 G HA2 -0.372 3.616 3.960 0.046 0.000 0.260 242 G HA3 -0.372 3.616 3.960 0.046 0.000 0.260 242 G C 1.038 176.017 174.900 0.131 0.000 0.976 242 G CA 0.955 46.123 45.100 0.112 0.000 0.655 242 G HN 0.183 nan 8.290 nan 0.000 0.533 243 K N -0.021 120.436 120.400 0.096 0.000 2.057 243 K HA 0.239 4.587 4.320 0.046 0.000 0.206 243 K C 2.615 179.280 176.600 0.108 0.000 1.050 243 K CA 1.478 57.813 56.287 0.081 0.000 0.935 243 K CB -0.368 32.161 32.500 0.048 0.000 0.715 243 K HN 0.489 nan 8.250 nan 0.000 0.439 244 L N -0.403 120.904 121.223 0.140 0.000 2.083 244 L HA -0.224 4.143 4.340 0.046 0.000 0.209 244 L C 2.392 179.423 176.870 0.268 0.000 1.083 244 L CA 1.584 56.548 54.840 0.206 0.000 0.752 244 L CB -0.545 41.653 42.059 0.232 0.000 0.899 244 L HN 0.354 nan 8.230 nan 0.000 0.433 245 H N -0.115 119.031 119.070 0.126 0.000 2.389 245 H HA -0.193 4.390 4.556 0.045 0.000 0.299 245 H C 2.217 177.617 175.328 0.119 0.000 1.081 245 H CA 1.766 57.875 56.048 0.102 0.000 1.345 245 H CB 0.027 29.826 29.762 0.062 0.000 1.393 245 H HN 0.149 nan 8.280 nan 0.000 0.520 246 M N -0.752 118.846 119.600 -0.003 0.000 2.175 246 M HA -0.129 4.379 4.480 0.046 0.000 0.264 246 M C 1.872 178.198 176.300 0.043 0.000 1.063 246 M CA 1.667 56.934 55.300 -0.055 0.000 1.119 246 M CB 0.034 32.646 32.600 0.020 0.000 1.377 246 M HN 0.376 nan 8.290 nan 0.000 0.415 247 M N -0.496 119.199 119.600 0.157 0.000 2.229 247 M HA -0.180 4.327 4.480 0.046 0.000 0.264 247 M C 2.044 178.701 176.300 0.594 0.000 1.063 247 M CA 1.296 56.792 55.300 0.326 0.000 1.114 247 M CB -0.294 32.397 32.600 0.151 0.000 1.387 247 M HN 0.073 nan 8.290 nan 0.000 0.420 248 K N 0.723 121.394 120.400 0.451 0.000 2.025 248 K HA -0.125 4.223 4.320 0.046 0.000 0.207 248 K C 1.775 178.553 176.600 0.297 0.000 1.049 248 K CA 1.449 57.919 56.287 0.306 0.000 0.933 248 K CB -0.111 32.392 32.500 0.004 0.000 0.714 248 K HN 0.125 nan 8.250 nan 0.000 0.438 249 E N 0.729 120.978 120.200 0.081 0.000 2.110 249 E HA -0.190 4.187 4.350 0.046 0.000 0.193 249 E C 1.890 178.548 176.600 0.097 0.000 0.988 249 E CA 0.993 57.420 56.400 0.045 0.000 0.804 249 E CB -0.163 29.455 29.700 -0.138 0.000 0.745 249 E HN 0.410 nan 8.360 nan 0.000 0.458 250 K N -0.131 120.306 120.400 0.062 0.000 2.009 250 K HA -0.169 4.178 4.320 0.046 0.000 0.210 250 K C 1.790 178.255 176.600 -0.225 0.000 1.049 250 K CA 1.570 57.775 56.287 -0.136 0.000 0.929 250 K CB -0.190 32.168 32.500 -0.236 0.000 0.714 250 K HN 0.097 nan 8.250 nan 0.000 0.440 251 W N -1.019 120.463 121.300 0.304 0.000 2.863 251 W HA 0.058 4.744 4.660 0.044 0.000 0.258 251 W C 1.797 178.457 176.519 0.235 0.000 1.298 251 W CA -0.442 57.047 57.345 0.239 0.000 1.451 251 W CB 0.089 29.670 29.460 0.201 0.000 1.107 251 W HN 0.219 nan 8.180 nan 0.000 0.641 252 W N -0.196 121.271 121.300 0.278 0.000 2.699 252 W HA 0.161 4.847 4.660 0.042 0.000 0.265 252 W C 0.789 177.371 176.519 0.104 0.000 1.210 252 W CA 0.326 57.835 57.345 0.274 0.000 1.414 252 W CB 0.047 29.630 29.460 0.206 0.000 1.043 252 W HN -0.355 nan 8.180 nan 0.000 0.599 253 R N 0.000 120.665 120.500 0.275 0.000 2.786 253 R HA 0.000 4.367 4.340 0.046 0.000 0.208 253 R CA 0.000 56.166 56.100 0.110 0.000 0.921 253 R CB 0.000 30.317 30.300 0.028 0.000 0.687 253 R HN 0.000 nan 8.270 nan 0.000 0.535