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 1sxt_1_A DATA FIRST_RESID 10 DATA SEQUENCE KDLRKKSELQ GTALGNLKQI YYYNEKAKTE NKESHDQFLQ HTILFKGFFT DATA SEQUENCE DHSWYNDLLV DFDSKDIVDK YKGKKVDLYG AYYGYQcAGG TPNKTAcMYG DATA SEQUENCE GVTLHDNNRL TEEKKVPINL WLDGKQNTVP LETVKTNKKN VTVQELDLQA DATA SEQUENCE RRYLQEKYNL YNSDVFDGKV QRGLIVFHTS TEPSVNYDLF GAQGQYSNTL DATA SEQUENCE LRIYRDNKTI NSENMHIDIY LYTS 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 10 K HA 0.000 nan 4.320 nan 0.000 0.191 10 K C 0.000 176.497 176.600 -0.172 0.000 0.988 10 K CA 0.000 56.125 56.287 -0.270 0.000 0.838 10 K CB 0.000 32.314 32.500 -0.309 0.000 1.064 11 D N 1.501 121.828 120.400 -0.121 0.000 2.676 11 D HA 0.272 4.912 4.640 -0.000 0.000 0.239 11 D C -0.468 175.804 176.300 -0.046 0.000 1.213 11 D CA 0.067 54.023 54.000 -0.074 0.000 0.835 11 D CB -0.370 40.395 40.800 -0.058 0.000 1.009 11 D HN 0.198 nan 8.370 nan 0.000 0.479 12 L N 0.508 121.698 121.223 -0.055 0.000 2.357 12 L HA 0.493 4.832 4.340 -0.000 0.000 0.273 12 L C 0.855 177.737 176.870 0.020 0.000 1.080 12 L CA -1.099 53.746 54.840 0.008 0.000 0.803 12 L CB 1.061 43.140 42.059 0.033 0.000 1.174 12 L HN -0.171 nan 8.230 nan 0.000 0.443 13 R N 1.455 121.999 120.500 0.072 0.000 2.582 13 R HA 0.305 4.645 4.340 -0.000 0.000 0.271 13 R C -0.664 175.661 176.300 0.041 0.000 1.078 13 R CA -0.078 56.059 56.100 0.061 0.000 1.127 13 R CB 0.612 30.975 30.300 0.106 0.000 1.038 13 R HN 0.429 nan 8.270 nan 0.000 0.500 14 K N 1.308 121.675 120.400 -0.055 0.000 2.156 14 K HA 0.195 4.515 4.320 -0.000 0.000 0.250 14 K C 0.561 176.949 176.600 -0.353 0.000 0.955 14 K CA -0.828 55.334 56.287 -0.210 0.000 0.855 14 K CB 1.685 34.092 32.500 -0.154 0.000 1.101 14 K HN 0.372 nan 8.250 nan 0.000 0.434 15 K N 0.878 120.843 120.400 -0.725 0.000 2.059 15 K HA -0.105 4.215 4.320 -0.000 0.000 0.212 15 K C -0.024 176.438 176.600 -0.229 0.000 1.050 15 K CA 1.383 57.263 56.287 -0.679 0.000 0.927 15 K CB -0.036 32.099 32.500 -0.608 0.000 0.714 15 K HN 0.536 nan 8.250 nan 0.000 0.447 16 S N 1.226 116.818 115.700 -0.181 0.000 2.481 16 S HA 0.056 4.526 4.470 -0.000 0.000 0.282 16 S C -0.045 174.514 174.600 -0.069 0.000 1.243 16 S CA 0.135 58.280 58.200 -0.092 0.000 1.078 16 S CB 1.076 64.228 63.200 -0.081 0.000 0.916 16 S HN 0.415 nan 8.310 nan 0.000 0.495 17 E N 0.433 120.610 120.200 -0.037 0.000 2.930 17 E HA -0.085 4.265 4.350 -0.000 0.000 0.213 17 E C -0.766 175.833 176.600 -0.002 0.000 0.541 17 E CA 0.003 56.391 56.400 -0.019 0.000 2.283 17 E CB -0.660 29.029 29.700 -0.018 0.000 2.870 17 E HN 0.456 nan 8.360 nan 0.000 0.680 18 L N 3.426 124.656 121.223 0.012 0.000 2.385 18 L HA 0.232 4.572 4.340 -0.000 0.000 0.281 18 L C 0.059 176.942 176.870 0.023 0.000 1.106 18 L CA 0.651 55.517 54.840 0.042 0.000 0.856 18 L CB 0.358 42.490 42.059 0.121 0.000 1.186 18 L HN 0.028 nan 8.230 nan 0.000 0.453 19 Q N 2.441 122.238 119.800 -0.005 0.000 2.469 19 Q HA 0.112 4.451 4.340 -0.000 0.000 0.279 19 Q C 1.512 177.513 176.000 0.001 0.000 1.097 19 Q CA 0.388 56.182 55.803 -0.015 0.000 0.951 19 Q CB -0.060 28.646 28.738 -0.053 0.000 1.297 19 Q HN 0.923 nan 8.270 nan 0.000 0.465 20 G N -0.232 108.575 108.800 0.011 0.000 2.470 20 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 20 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 20 G C 1.306 176.222 174.900 0.026 0.000 1.121 20 G CA 1.165 46.286 45.100 0.034 0.000 0.766 20 G HN 0.826 nan 8.290 nan 0.000 0.553 21 T N -2.243 112.301 114.554 -0.016 0.000 3.044 21 T HA 0.445 4.795 4.350 -0.000 0.000 0.255 21 T C 2.524 177.171 174.700 -0.088 0.000 1.073 21 T CA 1.171 63.251 62.100 -0.034 0.000 1.125 21 T CB 0.049 68.876 68.868 -0.069 0.000 0.908 21 T HN 0.221 nan 8.240 nan 0.000 0.480 22 A N 1.900 124.653 122.820 -0.111 0.000 1.855 22 A HA 0.172 4.492 4.320 -0.000 0.000 0.215 22 A C 2.251 179.805 177.584 -0.050 0.000 1.191 22 A CA 1.420 53.393 52.037 -0.106 0.000 0.613 22 A CB -1.069 17.886 19.000 -0.075 0.000 0.829 22 A HN 0.424 nan 8.150 nan 0.000 0.442 23 L N 0.098 121.329 121.223 0.015 0.000 2.191 23 L HA -0.038 4.301 4.340 -0.000 0.000 0.212 23 L C 2.292 179.191 176.870 0.048 0.000 1.103 23 L CA 2.007 56.889 54.840 0.070 0.000 0.769 23 L CB -0.676 41.482 42.059 0.165 0.000 0.908 23 L HN 0.338 nan 8.230 nan 0.000 0.438 24 G N -1.339 107.492 108.800 0.053 0.000 2.396 24 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.214 24 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.214 24 G C 1.375 176.320 174.900 0.075 0.000 1.166 24 G CA 0.589 45.742 45.100 0.088 0.000 0.793 24 G HN 0.408 nan 8.290 nan 0.000 0.533 25 N N 0.520 119.235 118.700 0.025 0.000 2.188 25 N HA 0.007 4.747 4.740 -0.000 0.000 0.184 25 N C 2.216 177.707 175.510 -0.031 0.000 1.018 25 N CA 0.450 53.513 53.050 0.022 0.000 0.858 25 N CB -0.355 38.149 38.487 0.029 0.000 0.989 25 N HN 0.258 nan 8.380 nan 0.000 0.426 26 L N 0.869 122.010 121.223 -0.136 0.000 2.012 26 L HA -0.179 4.161 4.340 -0.000 0.000 0.210 26 L C 2.365 179.143 176.870 -0.152 0.000 1.073 26 L CA 1.291 55.962 54.840 -0.282 0.000 0.748 26 L CB -0.322 41.217 42.059 -0.866 0.000 0.891 26 L HN 0.207 nan 8.230 nan 0.000 0.431 27 K N -0.333 120.024 120.400 -0.071 0.000 2.148 27 K HA -0.197 4.123 4.320 -0.000 0.000 0.204 27 K C 2.099 178.877 176.600 0.296 0.000 1.050 27 K CA 1.219 57.630 56.287 0.207 0.000 0.942 27 K CB 0.083 32.736 32.500 0.255 0.000 0.724 27 K HN 0.395 nan 8.250 nan 0.000 0.446 28 Q N 0.321 120.298 119.800 0.295 0.000 2.049 28 Q HA -0.105 4.235 4.340 -0.000 0.000 0.198 28 Q C 2.196 178.300 176.000 0.173 0.000 0.971 28 Q CA 1.355 57.376 55.803 0.363 0.000 0.833 28 Q CB -0.061 28.802 28.738 0.207 0.000 0.896 28 Q HN 0.342 nan 8.270 nan 0.000 0.434 29 I N -0.081 120.499 120.570 0.017 0.000 2.058 29 I HA -0.320 3.849 4.170 -0.000 0.000 0.235 29 I C 1.844 177.847 176.117 -0.190 0.000 1.053 29 I CA 1.559 62.750 61.300 -0.182 0.000 1.313 29 I CB -0.364 37.373 38.000 -0.439 0.000 1.039 29 I HN 0.199 nan 8.210 nan 0.000 0.396 30 Y N -1.663 118.745 120.300 0.181 0.000 2.571 30 Y HA -0.184 4.366 4.550 -0.000 0.000 0.294 30 Y C 1.805 177.854 175.900 0.249 0.000 1.141 30 Y CA 0.985 59.227 58.100 0.235 0.000 1.308 30 Y CB -0.335 38.313 38.460 0.313 0.000 1.002 30 Y HN 0.271 nan 8.280 nan 0.000 0.551 31 Y N -2.997 117.387 120.300 0.139 0.000 3.116 31 Y HA 0.046 4.595 4.550 -0.000 0.000 0.220 31 Y C 1.457 177.344 175.900 -0.022 0.000 0.965 31 Y CA -0.080 58.018 58.100 -0.003 0.000 1.476 31 Y CB -0.651 37.703 38.460 -0.177 0.000 1.493 31 Y HN -0.120 nan 8.280 nan 0.000 0.423 32 Y N 1.437 121.791 120.300 0.090 0.000 2.439 32 Y HA -0.009 4.541 4.550 -0.000 0.000 0.292 32 Y C 0.385 176.257 175.900 -0.047 0.000 1.130 32 Y CA 0.618 58.709 58.100 -0.014 0.000 1.254 32 Y CB -0.615 37.905 38.460 0.101 0.000 1.000 32 Y HN 0.071 nan 8.280 nan 0.000 0.554 33 N N 0.540 119.309 118.700 0.114 0.000 2.476 33 N HA 0.093 4.833 4.740 -0.000 0.000 0.275 33 N C -0.375 175.141 175.510 0.009 0.000 1.190 33 N CA -0.406 52.665 53.050 0.035 0.000 0.977 33 N CB 0.585 39.061 38.487 -0.019 0.000 1.200 33 N HN 0.035 nan 8.380 nan 0.000 0.515 34 E N 0.973 121.174 120.200 0.002 0.000 2.227 34 E HA 0.180 4.530 4.350 -0.000 0.000 0.282 34 E C -0.283 176.399 176.600 0.137 0.000 1.015 34 E CA -0.216 56.235 56.400 0.084 0.000 0.823 34 E CB 1.362 31.171 29.700 0.183 0.000 1.081 34 E HN 0.308 nan 8.360 nan 0.000 0.396 35 K N 0.719 121.207 120.400 0.146 0.000 2.098 35 K HA 0.485 4.805 4.320 -0.000 0.000 0.257 35 K C -0.234 176.510 176.600 0.241 0.000 0.999 35 K CA -0.582 55.810 56.287 0.175 0.000 0.924 35 K CB 1.020 33.570 32.500 0.084 0.000 1.028 35 K HN 0.426 nan 8.250 nan 0.000 0.466 36 A N 2.618 125.597 122.820 0.265 0.000 2.280 36 A HA 0.324 4.644 4.320 -0.000 0.000 0.320 36 A C -0.859 176.742 177.584 0.028 0.000 1.366 36 A CA -0.519 51.651 52.037 0.222 0.000 0.938 36 A CB 0.075 19.228 19.000 0.254 0.000 1.157 36 A HN 0.519 nan 8.150 nan 0.000 0.536 37 K N 1.224 121.564 120.400 -0.099 0.000 2.270 37 K HA 0.792 5.112 4.320 -0.000 0.000 0.255 37 K C -0.925 175.591 176.600 -0.140 0.000 0.936 37 K CA -0.119 56.052 56.287 -0.193 0.000 0.809 37 K CB 2.141 34.433 32.500 -0.346 0.000 1.131 37 K HN 0.704 nan 8.250 nan 0.000 0.427 38 T N 0.146 114.643 114.554 -0.095 0.000 3.486 38 T HA 0.300 4.649 4.350 -0.000 0.000 0.375 38 T C -1.083 173.582 174.700 -0.059 0.000 1.459 38 T CA -1.253 60.759 62.100 -0.146 0.000 1.151 38 T CB 1.068 69.719 68.868 -0.361 0.000 1.336 38 T HN 0.280 nan 8.240 nan 0.000 0.477 39 E N 1.497 121.669 120.200 -0.046 0.000 2.250 39 E HA 0.445 4.795 4.350 -0.000 0.000 0.269 39 E C 0.339 176.910 176.600 -0.049 0.000 1.018 39 E CA -1.009 55.399 56.400 0.014 0.000 0.873 39 E CB 0.779 30.518 29.700 0.066 0.000 1.134 39 E HN 0.816 nan 8.360 nan 0.000 0.403 40 N N 0.747 119.391 118.700 -0.094 0.000 2.716 40 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 40 N C -0.767 174.676 175.510 -0.112 0.000 1.033 40 N CA 0.603 53.474 53.050 -0.297 0.000 0.727 40 N CB -0.442 37.772 38.487 -0.454 0.000 0.950 40 N HN 0.231 nan 8.380 nan 0.000 0.541 41 K N 0.694 121.090 120.400 -0.007 0.000 2.098 41 K HA 0.349 4.669 4.320 -0.000 0.000 0.257 41 K C -0.064 176.623 176.600 0.144 0.000 0.999 41 K CA -0.072 56.266 56.287 0.084 0.000 0.924 41 K CB 0.911 33.491 32.500 0.134 0.000 1.028 41 K HN 0.287 nan 8.250 nan 0.000 0.466 42 E N 0.662 120.962 120.200 0.167 0.000 2.304 42 E HA 0.231 4.580 4.350 -0.000 0.000 0.277 42 E C -1.780 174.795 176.600 -0.041 0.000 0.898 42 E CA -0.261 56.171 56.400 0.054 0.000 0.764 42 E CB 1.794 31.474 29.700 -0.034 0.000 1.216 42 E HN 0.469 nan 8.360 nan 0.000 0.419 43 S N 3.146 118.694 115.700 -0.253 0.000 2.548 43 S HA 0.425 4.895 4.470 -0.000 0.000 0.276 43 S C -0.255 174.096 174.600 -0.416 0.000 1.129 43 S CA -0.460 57.471 58.200 -0.449 0.000 0.931 43 S CB 0.923 63.445 63.200 -1.131 0.000 1.068 43 S HN 0.589 nan 8.310 nan 0.000 0.480 44 H N 2.117 121.099 119.070 -0.147 0.000 2.604 44 H HA 0.210 4.765 4.556 -0.000 0.000 0.273 44 H C -0.471 174.804 175.328 -0.088 0.000 0.971 44 H CA 0.219 56.216 56.048 -0.085 0.000 1.249 44 H CB 0.148 29.880 29.762 -0.050 0.000 1.449 44 H HN 0.588 nan 8.280 nan 0.000 0.512 45 D N 2.063 122.458 120.400 -0.009 0.000 2.450 45 D HA 0.063 4.703 4.640 -0.000 0.000 0.247 45 D C 0.265 176.551 176.300 -0.024 0.000 1.162 45 D CA 0.559 54.548 54.000 -0.018 0.000 0.879 45 D CB 1.191 41.971 40.800 -0.033 0.000 1.163 45 D HN 0.143 nan 8.370 nan 0.000 0.472 46 Q N 1.337 121.159 119.800 0.035 0.000 2.297 46 Q HA 0.595 4.935 4.340 -0.000 0.000 0.268 46 Q C -1.379 174.701 176.000 0.132 0.000 1.045 46 Q CA -1.004 54.839 55.803 0.067 0.000 0.861 46 Q CB 2.028 30.792 28.738 0.043 0.000 1.344 46 Q HN 0.510 nan 8.270 nan 0.000 0.452 47 F N 3.217 123.145 119.950 -0.037 0.000 2.671 47 F HA 0.333 4.860 4.527 -0.000 0.000 0.332 47 F C -1.131 174.617 175.800 -0.087 0.000 1.189 47 F CA -0.621 57.345 58.000 -0.057 0.000 0.988 47 F CB 0.598 39.558 39.000 -0.067 0.000 1.258 47 F HN 0.564 nan 8.300 nan 0.000 0.471 48 L N 7.195 128.006 121.223 -0.686 0.000 3.509 48 L HA -0.339 4.001 4.340 -0.000 0.000 0.608 48 L C 0.997 177.598 176.870 -0.448 0.000 1.032 48 L CA 0.775 55.215 54.840 -0.667 0.000 1.125 48 L CB -0.924 40.494 42.059 -1.069 0.000 1.218 48 L HN 0.981 nan 8.230 nan 0.000 0.727 49 Q N 0.990 120.655 119.800 -0.224 0.000 2.027 49 Q HA -0.291 4.049 4.340 -0.000 0.000 0.150 49 Q C 0.921 176.945 176.000 0.040 0.000 1.616 49 Q CA 2.802 58.555 55.803 -0.082 0.000 1.315 49 Q CB -0.720 28.007 28.738 -0.019 0.000 1.352 49 Q HN 1.002 nan 8.270 nan 0.000 0.823 50 H N -2.946 116.158 119.070 0.057 0.000 3.377 50 H HA 0.460 5.016 4.556 -0.000 0.000 0.243 50 H C -0.718 174.779 175.328 0.283 0.000 1.264 50 H CA 0.292 56.441 56.048 0.169 0.000 1.021 50 H CB -0.229 29.633 29.762 0.167 0.000 2.781 50 H HN 0.218 nan 8.280 nan 0.000 0.643 51 T N -0.411 114.241 114.554 0.163 0.000 2.912 51 T HA 0.600 4.950 4.350 -0.000 0.000 0.299 51 T C -0.521 174.321 174.700 0.237 0.000 1.052 51 T CA -0.657 61.577 62.100 0.223 0.000 0.996 51 T CB 2.435 71.397 68.868 0.156 0.000 1.070 51 T HN 0.235 nan 8.240 nan 0.000 0.465 52 I N 2.898 123.620 120.570 0.254 0.000 2.498 52 I HA 0.542 4.711 4.170 -0.000 0.000 0.301 52 I C -0.591 175.545 176.117 0.031 0.000 0.984 52 I CA -1.302 60.077 61.300 0.131 0.000 1.204 52 I CB 1.925 40.019 38.000 0.157 0.000 1.362 52 I HN 0.611 nan 8.210 nan 0.000 0.471 53 L N 5.483 126.659 121.223 -0.079 0.000 2.333 53 L HA 0.496 4.836 4.340 -0.000 0.000 0.280 53 L C -1.525 175.244 176.870 -0.168 0.000 1.004 53 L CA -0.264 54.535 54.840 -0.068 0.000 0.820 53 L CB 1.124 43.152 42.059 -0.051 0.000 1.247 53 L HN 0.336 nan 8.230 nan 0.000 0.416 54 F N 4.759 124.653 119.950 -0.094 0.000 2.303 54 F HA 0.406 4.933 4.527 -0.000 0.000 0.368 54 F C 0.469 176.255 175.800 -0.023 0.000 1.105 54 F CA -0.588 57.381 58.000 -0.053 0.000 1.153 54 F CB 0.859 39.801 39.000 -0.098 0.000 1.362 54 F HN 0.332 nan 8.300 nan 0.000 0.511 55 K N 1.506 121.969 120.400 0.104 0.000 2.436 55 K HA 0.241 4.561 4.320 -0.000 0.000 0.275 55 K C 1.005 177.676 176.600 0.119 0.000 0.999 55 K CA 0.498 56.836 56.287 0.084 0.000 0.980 55 K CB 0.420 32.949 32.500 0.048 0.000 0.919 55 K HN 0.898 nan 8.250 nan 0.000 0.484 56 G N 3.367 112.234 108.800 0.111 0.000 2.393 56 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.299 56 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.299 56 G C 0.292 175.245 174.900 0.088 0.000 0.990 56 G CA 0.410 45.572 45.100 0.103 0.000 1.118 56 G HN 0.722 nan 8.290 nan 0.000 0.513 57 F N 0.264 120.142 119.950 -0.121 0.000 2.146 57 F HA 0.279 4.806 4.527 -0.000 0.000 0.298 57 F C 1.369 176.910 175.800 -0.432 0.000 1.096 57 F CA 0.454 58.238 58.000 -0.359 0.000 1.275 57 F CB -0.038 38.554 39.000 -0.681 0.000 1.008 57 F HN 0.167 nan 8.300 nan 0.000 0.480 58 F N 0.998 120.931 119.950 -0.028 0.000 2.445 58 F HA 0.213 4.739 4.527 -0.000 0.000 0.359 58 F C 1.530 177.270 175.800 -0.101 0.000 1.101 58 F CA -0.016 57.910 58.000 -0.123 0.000 1.177 58 F CB 0.600 39.596 39.000 -0.006 0.000 1.110 58 F HN -0.105 nan 8.300 nan 0.000 0.522 59 T N -2.368 112.190 114.554 0.006 0.000 3.086 59 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 59 T C 0.301 175.052 174.700 0.086 0.000 1.074 59 T CA -0.111 61.994 62.100 0.010 0.000 0.988 59 T CB -0.645 68.195 68.868 -0.047 0.000 0.988 59 T HN 0.495 nan 8.240 nan 0.000 0.530 60 D N 1.006 121.478 120.400 0.121 0.000 2.399 60 D HA 0.168 4.808 4.640 -0.000 0.000 0.288 60 D C -0.336 176.141 176.300 0.295 0.000 1.197 60 D CA -0.506 53.615 54.000 0.202 0.000 1.081 60 D CB -0.158 40.706 40.800 0.107 0.000 1.139 60 D HN 0.194 nan 8.370 nan 0.000 0.554 61 H N -1.878 117.176 119.070 -0.028 0.000 2.471 61 H HA 0.493 5.049 4.556 -0.000 0.000 0.234 61 H C -0.723 174.552 175.328 -0.089 0.000 1.388 61 H CA -0.681 55.342 56.048 -0.040 0.000 1.198 61 H CB -0.090 29.646 29.762 -0.043 0.000 1.714 61 H HN 0.384 nan 8.280 nan 0.000 0.536 62 S N -1.522 114.148 115.700 -0.050 0.000 2.664 62 S HA 0.155 4.625 4.470 -0.000 0.000 0.304 62 S C 1.033 175.526 174.600 -0.178 0.000 1.099 62 S CA -0.884 57.210 58.200 -0.176 0.000 1.003 62 S CB 1.322 64.401 63.200 -0.202 0.000 1.092 62 S HN 0.318 nan 8.310 nan 0.000 0.525 63 W N 0.606 121.670 121.300 -0.393 0.000 2.256 63 W HA -0.199 4.461 4.660 -0.000 0.000 0.341 63 W C 0.342 176.557 176.519 -0.507 0.000 1.372 63 W CA 1.408 58.410 57.345 -0.572 0.000 1.342 63 W CB -1.317 27.470 29.460 -1.123 0.000 1.107 63 W HN 0.678 nan 8.180 nan 0.000 0.474 64 Y N 0.655 120.922 120.300 -0.054 0.000 2.308 64 Y HA 0.169 4.719 4.550 -0.000 0.000 0.329 64 Y C 1.356 177.270 175.900 0.023 0.000 1.111 64 Y CA -0.597 57.408 58.100 -0.157 0.000 1.179 64 Y CB 0.097 38.350 38.460 -0.345 0.000 1.201 64 Y HN -0.148 nan 8.280 nan 0.000 0.483 65 N N 0.494 119.416 118.700 0.370 0.000 2.607 65 N HA 0.008 4.748 4.740 -0.000 0.000 0.207 65 N C -0.557 175.187 175.510 0.390 0.000 1.040 65 N CA 0.532 53.792 53.050 0.351 0.000 0.947 65 N CB 0.210 38.794 38.487 0.162 0.000 1.293 65 N HN 0.620 nan 8.380 nan 0.000 0.446 66 D N 0.885 121.443 120.400 0.263 0.000 2.277 66 D HA 0.325 4.965 4.640 -0.000 0.000 0.250 66 D C -0.416 175.948 176.300 0.105 0.000 1.032 66 D CA -0.364 53.724 54.000 0.147 0.000 0.947 66 D CB 2.224 43.051 40.800 0.045 0.000 1.159 66 D HN -0.064 nan 8.370 nan 0.000 0.460 67 L N 1.085 122.273 121.223 -0.059 0.000 2.362 67 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 67 L C -1.707 175.034 176.870 -0.214 0.000 1.002 67 L CA -0.765 53.904 54.840 -0.284 0.000 0.818 67 L CB 1.765 43.307 42.059 -0.861 0.000 1.298 67 L HN 0.191 nan 8.230 nan 0.000 0.420 68 L N 5.633 126.687 121.223 -0.282 0.000 2.324 68 L HA 0.523 4.863 4.340 -0.000 0.000 0.274 68 L C -1.059 175.637 176.870 -0.290 0.000 1.012 68 L CA -0.220 54.478 54.840 -0.236 0.000 0.859 68 L CB 1.505 43.387 42.059 -0.294 0.000 1.224 68 L HN 0.407 nan 8.230 nan 0.000 0.429 69 V N 3.665 123.446 119.914 -0.221 0.000 2.408 69 V HA 0.244 4.364 4.120 -0.000 0.000 0.267 69 V C 0.031 175.789 176.094 -0.560 0.000 1.047 69 V CA -0.489 61.567 62.300 -0.407 0.000 0.937 69 V CB 1.199 32.828 31.823 -0.323 0.000 0.999 69 V HN 0.676 nan 8.190 nan 0.000 0.472 70 D N 3.535 123.604 120.400 -0.551 0.000 2.181 70 D HA 0.689 5.329 4.640 -0.000 0.000 0.248 70 D C -0.832 175.278 176.300 -0.317 0.000 1.020 70 D CA -0.132 53.704 54.000 -0.273 0.000 0.891 70 D CB 1.061 41.784 40.800 -0.128 0.000 1.187 70 D HN 0.285 nan 8.370 nan 0.000 0.443 71 F N 0.472 120.632 119.950 0.350 0.000 2.650 71 F HA 0.277 4.803 4.527 -0.000 0.000 0.320 71 F C 1.081 176.966 175.800 0.143 0.000 1.091 71 F CA -0.919 57.239 58.000 0.264 0.000 0.962 71 F CB 1.048 40.187 39.000 0.232 0.000 1.363 71 F HN 0.203 nan 8.300 nan 0.000 0.482 72 D N 0.035 120.599 120.400 0.273 0.000 2.144 72 D HA -0.033 4.607 4.640 -0.000 0.000 0.199 72 D C 0.615 176.881 176.300 -0.057 0.000 0.984 72 D CA 1.613 55.635 54.000 0.037 0.000 0.834 72 D CB 0.145 40.982 40.800 0.061 0.000 0.955 72 D HN 0.410 nan 8.370 nan 0.000 0.465 73 S N -1.793 113.961 115.700 0.089 0.000 2.625 73 S HA 0.280 4.750 4.470 -0.000 0.000 0.271 73 S C 0.228 174.906 174.600 0.130 0.000 1.161 73 S CA -0.877 57.372 58.200 0.081 0.000 0.820 73 S CB 2.133 65.353 63.200 0.033 0.000 1.137 73 S HN -0.111 nan 8.310 nan 0.000 0.470 74 K N -0.061 120.406 120.400 0.113 0.000 2.515 74 K HA -0.057 4.263 4.320 -0.000 0.000 0.196 74 K C 0.480 177.081 176.600 0.002 0.000 1.038 74 K CA 1.248 57.580 56.287 0.075 0.000 0.967 74 K CB -0.343 32.196 32.500 0.064 0.000 0.780 74 K HN 0.570 nan 8.250 nan 0.000 0.483 75 D N 0.824 121.217 120.400 -0.012 0.000 2.077 75 D HA -0.113 4.527 4.640 -0.000 0.000 0.196 75 D C 1.713 177.939 176.300 -0.123 0.000 0.986 75 D CA 1.197 55.165 54.000 -0.054 0.000 0.829 75 D CB -0.004 40.775 40.800 -0.037 0.000 0.983 75 D HN 0.185 nan 8.370 nan 0.000 0.453 76 I N 0.233 120.722 120.570 -0.134 0.000 2.208 76 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 76 I C 2.337 178.210 176.117 -0.407 0.000 1.097 76 I CA 0.591 61.730 61.300 -0.267 0.000 1.363 76 I CB -0.360 37.503 38.000 -0.228 0.000 1.051 76 I HN -0.078 nan 8.210 nan 0.000 0.413 77 V N 0.859 120.591 119.914 -0.305 0.000 2.332 77 V HA -0.301 3.819 4.120 -0.000 0.000 0.248 77 V C 1.902 177.927 176.094 -0.115 0.000 1.055 77 V CA 2.011 64.201 62.300 -0.184 0.000 1.038 77 V CB -0.626 31.224 31.823 0.045 0.000 0.651 77 V HN 0.425 nan 8.190 nan 0.000 0.450 78 D N -0.730 119.600 120.400 -0.117 0.000 2.363 78 D HA -0.091 4.548 4.640 -0.000 0.000 0.220 78 D C 2.073 178.270 176.300 -0.172 0.000 0.994 78 D CA 0.589 54.529 54.000 -0.100 0.000 0.890 78 D CB 0.030 40.788 40.800 -0.069 0.000 0.906 78 D HN 0.432 nan 8.370 nan 0.000 0.530 79 K N -0.437 119.765 120.400 -0.330 0.000 2.305 79 K HA -0.080 4.240 4.320 -0.000 0.000 0.199 79 K C 0.845 177.083 176.600 -0.602 0.000 1.047 79 K CA 0.659 56.626 56.287 -0.532 0.000 0.976 79 K CB 0.333 32.339 32.500 -0.823 0.000 0.765 79 K HN 0.095 nan 8.250 nan 0.000 0.474 80 Y N 0.194 120.439 120.300 -0.090 0.000 2.589 80 Y HA 0.198 4.747 4.550 -0.000 0.000 0.271 80 Y C 0.253 176.132 175.900 -0.035 0.000 1.107 80 Y CA -0.405 57.673 58.100 -0.038 0.000 1.273 80 Y CB 0.158 38.607 38.460 -0.018 0.000 1.266 80 Y HN -0.207 nan 8.280 nan 0.000 0.504 81 K N 1.163 121.606 120.400 0.071 0.000 2.437 81 K HA 0.221 4.541 4.320 -0.000 0.000 0.277 81 K C 1.081 177.656 176.600 -0.043 0.000 1.073 81 K CA 1.280 57.567 56.287 -0.001 0.000 1.105 81 K CB -0.324 32.180 32.500 0.007 0.000 0.881 81 K HN 0.566 nan 8.250 nan 0.000 0.475 82 G N 3.051 111.748 108.800 -0.172 0.000 2.176 82 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.253 82 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.253 82 G C -0.220 174.607 174.900 -0.121 0.000 0.979 82 G CA 0.075 45.016 45.100 -0.266 0.000 0.641 82 G HN 0.548 nan 8.290 nan 0.000 0.530 83 K N 0.067 120.450 120.400 -0.027 0.000 2.139 83 K HA 0.513 4.832 4.320 -0.000 0.000 0.243 83 K C 0.090 176.732 176.600 0.070 0.000 0.983 83 K CA -0.853 55.461 56.287 0.045 0.000 0.890 83 K CB 0.916 33.479 32.500 0.104 0.000 1.090 83 K HN -0.045 nan 8.250 nan 0.000 0.445 84 K N 2.206 122.658 120.400 0.088 0.000 2.310 84 K HA 0.183 4.502 4.320 -0.000 0.000 0.290 84 K C 0.021 176.722 176.600 0.168 0.000 1.077 84 K CA -0.182 56.153 56.287 0.082 0.000 0.922 84 K CB 0.268 32.790 32.500 0.036 0.000 1.057 84 K HN 0.468 nan 8.250 nan 0.000 0.479 85 V N -0.481 119.531 119.914 0.163 0.000 3.103 85 V HA 0.595 4.715 4.120 -0.000 0.000 0.318 85 V C -0.356 175.816 176.094 0.130 0.000 1.114 85 V CA -1.044 61.357 62.300 0.169 0.000 1.020 85 V CB 2.207 34.125 31.823 0.158 0.000 1.085 85 V HN 0.416 nan 8.190 nan 0.000 0.446 86 D N 1.753 122.214 120.400 0.102 0.000 2.481 86 D HA 0.685 5.325 4.640 -0.000 0.000 0.244 86 D C -0.850 175.467 176.300 0.028 0.000 1.057 86 D CA -0.205 53.847 54.000 0.088 0.000 0.848 86 D CB 1.990 42.868 40.800 0.131 0.000 1.388 86 D HN 0.450 nan 8.370 nan 0.000 0.475 87 L N 1.651 122.886 121.223 0.020 0.000 2.330 87 L HA 0.551 4.891 4.340 -0.000 0.000 0.271 87 L C -0.998 175.932 176.870 0.100 0.000 1.013 87 L CA -0.803 54.038 54.840 0.001 0.000 0.816 87 L CB 1.195 43.221 42.059 -0.056 0.000 1.287 87 L HN 0.466 nan 8.230 nan 0.000 0.435 88 Y N 0.902 121.184 120.300 -0.031 0.000 2.275 88 Y HA 0.602 5.152 4.550 -0.000 0.000 0.319 88 Y C -0.378 175.504 175.900 -0.029 0.000 1.204 88 Y CA -0.701 57.397 58.100 -0.003 0.000 1.136 88 Y CB 1.497 39.956 38.460 -0.002 0.000 1.228 88 Y HN 0.734 nan 8.280 nan 0.000 0.413 89 G N 2.016 111.055 108.800 0.399 0.000 2.377 89 G HA2 0.655 4.615 3.960 -0.000 0.000 0.302 89 G HA3 0.655 4.615 3.960 -0.000 0.000 0.302 89 G C -2.012 173.014 174.900 0.210 0.000 1.296 89 G CA -0.260 44.978 45.100 0.231 0.000 0.834 89 G HN 1.012 nan 8.290 nan 0.000 0.491 90 A N -0.372 122.536 122.820 0.147 0.000 2.288 90 A HA 0.799 5.119 4.320 -0.000 0.000 0.320 90 A C -0.647 177.051 177.584 0.191 0.000 1.217 90 A CA -0.559 51.560 52.037 0.138 0.000 0.840 90 A CB 0.307 19.344 19.000 0.061 0.000 1.179 90 A HN 1.790 nan 8.150 nan 0.000 0.504 91 Y N 0.728 121.075 120.300 0.080 0.000 2.528 91 Y HA 0.805 5.355 4.550 -0.000 0.000 0.335 91 Y C -0.697 175.230 175.900 0.046 0.000 1.093 91 Y CA -1.646 56.437 58.100 -0.028 0.000 1.134 91 Y CB 0.875 39.306 38.460 -0.048 0.000 1.253 91 Y HN 0.757 nan 8.280 nan 0.000 0.478 92 Y N -0.891 119.403 120.300 -0.009 0.000 2.581 92 Y HA 0.798 5.347 4.550 -0.000 0.000 0.345 92 Y C 0.247 176.050 175.900 -0.160 0.000 1.036 92 Y CA -1.313 56.732 58.100 -0.092 0.000 1.042 92 Y CB 1.811 40.261 38.460 -0.017 0.000 1.289 92 Y HN 0.824 nan 8.280 nan 0.000 0.471 93 G N -0.255 108.587 108.800 0.070 0.000 2.743 93 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.206 93 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.206 93 G C -0.728 174.275 174.900 0.170 0.000 1.115 93 G CA -0.016 45.066 45.100 -0.032 0.000 0.782 93 G HN 0.576 nan 8.290 nan 0.000 0.524 94 Y N 1.839 122.202 120.300 0.106 0.000 2.496 94 Y HA 0.264 4.814 4.550 -0.000 0.000 0.334 94 Y C 1.172 177.117 175.900 0.075 0.000 1.080 94 Y CA 0.017 58.125 58.100 0.014 0.000 1.355 94 Y CB 0.239 38.641 38.460 -0.097 0.000 1.193 94 Y HN 0.417 nan 8.280 nan 0.000 0.523 95 Q N 1.928 121.490 119.800 -0.396 0.000 2.481 95 Q HA -0.306 4.033 4.340 -0.000 0.000 0.258 95 Q C 0.084 176.082 176.000 -0.002 0.000 0.961 95 Q CA 0.914 56.531 55.803 -0.310 0.000 1.121 95 Q CB -1.843 26.656 28.738 -0.397 0.000 1.503 95 Q HN 0.712 nan 8.270 nan 0.000 0.544 96 c N 0.868 119.506 118.600 0.063 0.000 2.551 96 c HA 0.501 5.071 4.570 -0.000 0.000 0.378 96 c C 1.342 175.399 174.090 -0.055 0.000 1.101 96 c CA 0.134 56.479 56.329 0.026 0.000 1.360 96 c CB -1.329 41.093 42.510 -0.146 0.000 1.895 96 c HN 0.461 nan 8.230 nan 0.000 0.540 97 A N 5.112 127.925 122.820 -0.012 0.000 2.752 97 A HA 0.544 4.864 4.320 -0.000 0.000 0.292 97 A C 0.871 178.427 177.584 -0.048 0.000 1.597 97 A CA 0.769 52.800 52.037 -0.009 0.000 1.241 97 A CB -0.794 18.235 19.000 0.049 0.000 1.061 97 A HN 1.564 nan 8.150 nan 0.000 0.576 98 G N -0.033 108.683 108.800 -0.140 0.000 2.547 98 G HA2 0.552 4.512 3.960 -0.000 0.000 0.291 98 G HA3 0.552 4.512 3.960 -0.000 0.000 0.291 98 G C 0.660 175.366 174.900 -0.323 0.000 1.471 98 G CA 0.086 44.973 45.100 -0.355 0.000 0.798 98 G HN 1.204 nan 8.290 nan 0.000 0.504 99 G N 0.199 108.706 108.800 -0.488 0.000 3.331 99 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.259 99 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.259 99 G C 0.953 175.768 174.900 -0.141 0.000 1.004 99 G CA 1.657 46.592 45.100 -0.274 0.000 0.753 99 G HN 1.450 nan 8.290 nan 0.000 1.125 100 T N 3.710 118.188 114.554 -0.127 0.000 2.738 100 T HA 0.432 4.781 4.350 -0.000 0.000 0.294 100 T C -1.158 173.516 174.700 -0.044 0.000 0.914 100 T CA -0.582 61.481 62.100 -0.061 0.000 1.052 100 T CB 1.454 70.303 68.868 -0.033 0.000 0.897 100 T HN 0.179 nan 8.240 nan 0.000 0.522 101 P HA -0.272 nan 4.420 nan 0.000 0.255 101 P C 0.639 177.930 177.300 -0.015 0.000 0.840 101 P CA 1.057 64.141 63.100 -0.026 0.000 1.096 101 P CB 0.092 31.782 31.700 -0.016 0.000 0.790 102 N N -0.684 118.013 118.700 -0.005 0.000 2.597 102 N HA 0.016 4.756 4.740 -0.000 0.000 0.269 102 N C 0.525 176.069 175.510 0.057 0.000 1.204 102 N CA 0.090 53.142 53.050 0.002 0.000 0.947 102 N CB -0.325 38.133 38.487 -0.048 0.000 1.258 102 N HN 0.035 nan 8.380 nan 0.000 0.508 103 K N -1.164 119.290 120.400 0.090 0.000 2.529 103 K HA 0.180 4.500 4.320 -0.000 0.000 0.215 103 K C -0.418 176.290 176.600 0.181 0.000 1.286 103 K CA 0.186 56.558 56.287 0.142 0.000 0.997 103 K CB 0.857 33.401 32.500 0.073 0.000 1.063 103 K HN 0.077 nan 8.250 nan 0.000 0.590 104 T N 1.701 116.302 114.554 0.077 0.000 2.771 104 T HA 0.607 4.957 4.350 -0.000 0.000 0.281 104 T C -0.227 174.384 174.700 -0.149 0.000 0.982 104 T CA -0.444 61.644 62.100 -0.021 0.000 0.978 104 T CB 1.834 70.626 68.868 -0.126 0.000 0.930 104 T HN 0.144 nan 8.240 nan 0.000 0.447 105 A N 1.883 124.558 122.820 -0.241 0.000 2.261 105 A HA 0.801 5.121 4.320 -0.000 0.000 0.323 105 A C -0.215 177.096 177.584 -0.455 0.000 1.107 105 A CA -0.598 51.122 52.037 -0.530 0.000 0.883 105 A CB 0.670 19.350 19.000 -0.534 0.000 1.251 105 A HN 0.916 nan 8.150 nan 0.000 0.502 106 c N -0.213 117.996 118.600 -0.652 0.000 2.802 106 c HA 0.860 5.430 4.570 -0.000 0.000 0.307 106 c C -0.265 173.383 174.090 -0.737 0.000 1.222 106 c CA -0.360 55.473 56.329 -0.827 0.000 1.580 106 c CB 1.178 42.918 42.510 -1.283 0.000 2.119 106 c HN 0.973 nan 8.230 nan 0.000 0.479 107 M N 1.557 120.829 119.600 -0.548 0.000 2.520 107 M HA 0.567 5.046 4.480 -0.000 0.000 0.280 107 M C -2.208 173.896 176.300 -0.328 0.000 1.232 107 M CA -0.335 54.790 55.300 -0.292 0.000 0.892 107 M CB 1.814 34.268 32.600 -0.244 0.000 1.728 107 M HN 0.751 nan 8.290 nan 0.000 0.475 108 Y N 2.109 122.393 120.300 -0.027 0.000 2.335 108 Y HA 0.636 5.186 4.550 -0.000 0.000 0.338 108 Y C 0.906 176.772 175.900 -0.057 0.000 0.977 108 Y CA 0.784 58.864 58.100 -0.034 0.000 1.114 108 Y CB 1.662 40.199 38.460 0.129 0.000 1.182 108 Y HN 1.002 nan 8.280 nan 0.000 0.463 109 G N 2.263 111.032 108.800 -0.052 0.000 2.614 109 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.303 109 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.303 109 G C 1.140 176.066 174.900 0.043 0.000 1.270 109 G CA 0.586 45.755 45.100 0.115 0.000 0.988 109 G HN 1.883 nan 8.290 nan 0.000 0.551 110 G N -3.183 105.657 108.800 0.068 0.000 2.205 110 G HA2 0.001 3.961 3.960 -0.000 0.000 0.261 110 G HA3 0.001 3.961 3.960 -0.000 0.000 0.261 110 G C 0.615 175.506 174.900 -0.015 0.000 0.980 110 G CA 1.189 46.295 45.100 0.009 0.000 0.632 110 G HN 1.954 nan 8.290 nan 0.000 0.533 111 V N 1.723 121.615 119.914 -0.035 0.000 2.583 111 V HA 0.626 4.746 4.120 -0.000 0.000 0.287 111 V C 0.668 176.568 176.094 -0.324 0.000 1.051 111 V CA 0.600 62.781 62.300 -0.198 0.000 1.010 111 V CB 1.308 32.977 31.823 -0.256 0.000 0.988 111 V HN 0.387 nan 8.190 nan 0.000 0.478 112 T N 4.696 119.129 114.554 -0.202 0.000 2.906 112 T HA 0.601 4.951 4.350 -0.000 0.000 0.295 112 T C -0.518 174.223 174.700 0.067 0.000 1.075 112 T CA -0.685 61.390 62.100 -0.043 0.000 1.005 112 T CB 1.716 70.604 68.868 0.033 0.000 1.136 112 T HN 0.368 nan 8.240 nan 0.000 0.498 113 L N 1.862 123.210 121.223 0.208 0.000 2.290 113 L HA 0.310 4.650 4.340 -0.000 0.000 0.284 113 L C 1.605 178.569 176.870 0.157 0.000 1.078 113 L CA -0.512 54.471 54.840 0.239 0.000 0.815 113 L CB 0.879 43.080 42.059 0.237 0.000 1.162 113 L HN 0.845 nan 8.230 nan 0.000 0.435 114 H N 2.321 121.446 119.070 0.092 0.000 2.256 114 H HA -0.083 4.473 4.556 -0.000 0.000 0.299 114 H C 0.146 175.506 175.328 0.053 0.000 1.071 114 H CA 1.299 57.386 56.048 0.064 0.000 1.280 114 H CB 0.304 30.101 29.762 0.057 0.000 1.370 114 H HN 0.548 nan 8.280 nan 0.000 0.490 115 D N 1.133 121.523 120.400 -0.016 0.000 2.472 115 D HA -0.119 4.521 4.640 -0.000 0.000 0.237 115 D C 0.879 177.131 176.300 -0.081 0.000 1.141 115 D CA 1.216 55.183 54.000 -0.054 0.000 0.875 115 D CB 0.170 41.020 40.800 0.083 0.000 1.192 115 D HN 0.813 nan 8.370 nan 0.000 0.450 116 N N 1.186 119.835 118.700 -0.085 0.000 2.857 116 N HA -0.348 4.392 4.740 -0.000 0.000 0.242 116 N C 0.427 175.903 175.510 -0.057 0.000 0.983 116 N CA 1.058 54.078 53.050 -0.051 0.000 0.934 116 N CB -1.060 37.417 38.487 -0.016 0.000 1.115 116 N HN 0.320 nan 8.380 nan 0.000 0.593 117 N N 1.217 119.863 118.700 -0.091 0.000 2.290 117 N HA -0.006 4.733 4.740 -0.000 0.000 0.179 117 N C 0.660 176.135 175.510 -0.059 0.000 1.016 117 N CA 0.729 53.744 53.050 -0.059 0.000 0.871 117 N CB -0.177 38.282 38.487 -0.048 0.000 0.987 117 N HN 0.495 nan 8.380 nan 0.000 0.431 118 R N 1.081 121.520 120.500 -0.101 0.000 2.504 118 R HA 0.037 4.377 4.340 -0.000 0.000 0.291 118 R C -0.349 175.932 176.300 -0.032 0.000 0.974 118 R CA 0.269 56.331 56.100 -0.064 0.000 1.077 118 R CB -0.016 30.235 30.300 -0.082 0.000 0.926 118 R HN 0.129 nan 8.270 nan 0.000 0.407 119 L N 4.080 125.296 121.223 -0.012 0.000 2.399 119 L HA 0.198 4.538 4.340 -0.000 0.000 0.266 119 L C 1.538 178.408 176.870 -0.000 0.000 1.114 119 L CA -0.563 54.275 54.840 -0.003 0.000 0.804 119 L CB 1.413 43.474 42.059 0.004 0.000 1.146 119 L HN 0.846 nan 8.230 nan 0.000 0.451 120 T N -0.231 114.323 114.554 0.001 0.000 2.622 120 T HA -0.184 4.166 4.350 -0.000 0.000 0.266 120 T C 0.550 175.253 174.700 0.005 0.000 1.047 120 T CA 1.384 63.486 62.100 0.003 0.000 1.159 120 T CB -0.074 68.796 68.868 0.003 0.000 0.863 120 T HN 0.625 nan 8.240 nan 0.000 0.422 121 E N 1.506 121.709 120.200 0.006 0.000 2.272 121 E HA 0.249 4.599 4.350 -0.000 0.000 0.269 121 E C -0.894 175.712 176.600 0.010 0.000 0.877 121 E CA -0.722 55.683 56.400 0.008 0.000 0.755 121 E CB 1.613 31.317 29.700 0.006 0.000 1.192 121 E HN 0.502 nan 8.360 nan 0.000 0.422 122 E N 3.337 123.545 120.200 0.014 0.000 2.437 122 E HA -0.030 4.320 4.350 -0.000 0.000 0.263 122 E C -0.637 175.973 176.600 0.016 0.000 1.030 122 E CA -0.251 56.160 56.400 0.018 0.000 0.934 122 E CB 0.683 30.397 29.700 0.024 0.000 0.943 122 E HN 0.234 nan 8.360 nan 0.000 0.444 123 K N 2.554 122.966 120.400 0.019 0.000 2.211 123 K HA 0.186 4.506 4.320 -0.000 0.000 0.275 123 K C -1.026 175.585 176.600 0.018 0.000 1.024 123 K CA -0.453 55.845 56.287 0.017 0.000 0.887 123 K CB 1.057 33.569 32.500 0.020 0.000 1.084 123 K HN 0.418 nan 8.250 nan 0.000 0.463 124 K N 3.356 123.763 120.400 0.011 0.000 2.264 124 K HA 0.245 4.565 4.320 -0.000 0.000 0.277 124 K C -0.971 175.634 176.600 0.008 0.000 1.067 124 K CA -0.824 55.466 56.287 0.005 0.000 0.900 124 K CB 1.527 34.023 32.500 -0.007 0.000 1.124 124 K HN 0.294 nan 8.250 nan 0.000 0.469 125 V N 5.792 125.715 119.914 0.016 0.000 2.372 125 V HA 0.118 4.238 4.120 -0.000 0.000 0.261 125 V C -2.134 173.972 176.094 0.020 0.000 1.055 125 V CA -1.975 60.345 62.300 0.034 0.000 0.930 125 V CB 0.264 32.118 31.823 0.051 0.000 1.031 125 V HN 0.600 nan 8.190 nan 0.000 0.479 126 P HA 0.199 nan 4.420 nan 0.000 0.265 126 P C -0.371 176.939 177.300 0.017 0.000 1.222 126 P CA 0.329 63.427 63.100 -0.004 0.000 0.767 126 P CB 0.260 31.944 31.700 -0.027 0.000 0.801 127 I N 3.828 124.356 120.570 -0.069 0.000 2.336 127 I HA 0.244 4.414 4.170 -0.000 0.000 0.292 127 I C 0.405 176.424 176.117 -0.165 0.000 0.991 127 I CA -0.566 60.676 61.300 -0.096 0.000 1.227 127 I CB 1.099 39.007 38.000 -0.153 0.000 1.366 127 I HN 0.207 nan 8.210 nan 0.000 0.466 128 N N 7.311 125.909 118.700 -0.170 0.000 2.419 128 N HA 0.512 5.252 4.740 -0.000 0.000 0.277 128 N C -1.020 174.172 175.510 -0.529 0.000 1.006 128 N CA -0.407 52.393 53.050 -0.417 0.000 0.923 128 N CB 2.751 41.017 38.487 -0.367 0.000 1.140 128 N HN 0.460 nan 8.380 nan 0.000 0.488 129 L N 1.719 122.538 121.223 -0.672 0.000 2.342 129 L HA 0.614 4.954 4.340 -0.000 0.000 0.271 129 L C -1.365 175.151 176.870 -0.591 0.000 1.008 129 L CA -0.675 53.889 54.840 -0.459 0.000 0.818 129 L CB 1.860 43.806 42.059 -0.187 0.000 1.296 129 L HN 0.450 nan 8.230 nan 0.000 0.427 130 W N 6.438 127.562 121.300 -0.293 0.000 2.728 130 W HA 0.273 4.933 4.660 -0.000 0.000 0.324 130 W C -1.439 174.915 176.519 -0.275 0.000 1.012 130 W CA -0.894 56.313 57.345 -0.230 0.000 1.279 130 W CB 1.962 31.303 29.460 -0.200 0.000 1.289 130 W HN 0.177 nan 8.180 nan 0.000 0.418 131 L N 5.906 127.112 121.223 -0.029 0.000 2.262 131 L HA 0.335 4.675 4.340 -0.000 0.000 0.288 131 L C 0.637 177.491 176.870 -0.026 0.000 1.035 131 L CA 0.196 54.962 54.840 -0.124 0.000 0.820 131 L CB 0.234 42.205 42.059 -0.147 0.000 1.204 131 L HN 0.442 nan 8.230 nan 0.000 0.424 132 D N 4.553 124.917 120.400 -0.059 0.000 2.751 132 D HA -0.220 4.420 4.640 -0.000 0.000 0.233 132 D C 1.163 177.519 176.300 0.094 0.000 1.149 132 D CA 1.300 55.331 54.000 0.051 0.000 0.682 132 D CB -1.056 39.784 40.800 0.066 0.000 1.068 132 D HN 1.157 nan 8.370 nan 0.000 0.429 133 G N 0.335 109.205 108.800 0.117 0.000 2.363 133 G HA2 -0.395 3.565 3.960 -0.000 0.000 0.238 133 G HA3 -0.395 3.565 3.960 -0.000 0.000 0.238 133 G C 0.419 175.490 174.900 0.284 0.000 1.062 133 G CA 0.589 45.790 45.100 0.169 0.000 0.629 133 G HN 0.591 nan 8.290 nan 0.000 0.514 134 K N 1.747 122.254 120.400 0.179 0.000 2.307 134 K HA 0.313 4.632 4.320 -0.000 0.000 0.285 134 K C 0.677 177.349 176.600 0.120 0.000 1.073 134 K CA 0.118 56.488 56.287 0.138 0.000 0.996 134 K CB 0.136 32.682 32.500 0.076 0.000 0.994 134 K HN 0.449 nan 8.250 nan 0.000 0.452 135 Q N 4.412 124.275 119.800 0.104 0.000 2.276 135 Q HA -0.015 4.325 4.340 -0.000 0.000 0.267 135 Q C -1.168 174.695 176.000 -0.229 0.000 1.135 135 Q CA 0.556 56.170 55.803 -0.314 0.000 0.910 135 Q CB 0.212 28.651 28.738 -0.498 0.000 1.271 135 Q HN 0.561 nan 8.270 nan 0.000 0.417 136 N N 2.307 120.884 118.700 -0.206 0.000 2.487 136 N HA 0.335 5.075 4.740 -0.000 0.000 0.292 136 N C -0.802 174.628 175.510 -0.133 0.000 1.108 136 N CA -0.493 52.510 53.050 -0.079 0.000 0.956 136 N CB 1.258 39.790 38.487 0.075 0.000 1.176 136 N HN 0.730 nan 8.380 nan 0.000 0.484 137 T N -1.351 113.153 114.554 -0.083 0.000 2.875 137 T HA 0.421 4.771 4.350 -0.000 0.000 0.284 137 T C -0.142 174.527 174.700 -0.052 0.000 0.995 137 T CA -0.649 61.385 62.100 -0.110 0.000 1.060 137 T CB 0.812 69.615 68.868 -0.108 0.000 0.967 137 T HN 0.064 nan 8.240 nan 0.000 0.476 138 V N 5.041 124.876 119.914 -0.132 0.000 2.547 138 V HA 0.451 4.570 4.120 -0.000 0.000 0.299 138 V C -1.934 174.021 176.094 -0.231 0.000 1.040 138 V CA -1.958 60.197 62.300 -0.241 0.000 0.913 138 V CB 1.105 32.682 31.823 -0.408 0.000 0.992 138 V HN 0.854 nan 8.190 nan 0.000 0.449 139 P HA 0.074 nan 4.420 nan 0.000 0.269 139 P C 0.390 177.595 177.300 -0.158 0.000 1.217 139 P CA -0.292 62.718 63.100 -0.149 0.000 0.783 139 P CB 0.523 32.159 31.700 -0.107 0.000 0.898 140 L N 1.812 122.975 121.223 -0.100 0.000 2.492 140 L HA 0.000 4.340 4.340 -0.000 0.000 0.223 140 L C 1.264 178.097 176.870 -0.062 0.000 1.132 140 L CA 1.494 56.284 54.840 -0.082 0.000 0.850 140 L CB -0.914 41.109 42.059 -0.061 0.000 0.966 140 L HN 0.331 nan 8.230 nan 0.000 0.454 141 E N -2.631 117.536 120.200 -0.055 0.000 2.474 141 E HA 0.017 4.367 4.350 -0.000 0.000 0.194 141 E C 1.617 178.198 176.600 -0.031 0.000 1.041 141 E CA 0.692 57.075 56.400 -0.028 0.000 0.874 141 E CB -0.464 29.229 29.700 -0.012 0.000 0.914 141 E HN 0.251 nan 8.360 nan 0.000 0.498 142 T N 0.703 115.208 114.554 -0.083 0.000 2.592 142 T HA -0.151 4.199 4.350 -0.000 0.000 0.267 142 T C 0.834 175.517 174.700 -0.028 0.000 1.060 142 T CA 1.249 63.288 62.100 -0.103 0.000 1.167 142 T CB -0.127 68.563 68.868 -0.296 0.000 0.863 142 T HN 0.029 nan 8.240 nan 0.000 0.431 143 V N 2.921 122.818 119.914 -0.030 0.000 2.444 143 V HA 0.469 4.589 4.120 -0.000 0.000 0.294 143 V C -0.600 175.506 176.094 0.020 0.000 1.022 143 V CA -0.894 61.416 62.300 0.016 0.000 0.850 143 V CB 1.536 33.371 31.823 0.021 0.000 0.992 143 V HN 0.430 nan 8.190 nan 0.000 0.426 144 K N 2.200 122.623 120.400 0.038 0.000 2.502 144 K HA 0.855 5.175 4.320 -0.000 0.000 0.257 144 K C -0.980 175.650 176.600 0.049 0.000 0.938 144 K CA -0.801 55.509 56.287 0.037 0.000 0.819 144 K CB 2.644 35.165 32.500 0.035 0.000 1.333 144 K HN 0.497 nan 8.250 nan 0.000 0.434 145 T N -0.157 114.422 114.554 0.041 0.000 2.923 145 T HA 0.300 4.649 4.350 -0.000 0.000 0.311 145 T C -0.867 173.857 174.700 0.041 0.000 1.183 145 T CA -0.690 61.437 62.100 0.045 0.000 1.020 145 T CB 1.337 70.217 68.868 0.019 0.000 1.165 145 T HN 0.716 nan 8.240 nan 0.000 0.482 146 N N 1.743 120.473 118.700 0.050 0.000 2.268 146 N HA 0.233 4.973 4.740 -0.000 0.000 0.204 146 N C -0.381 175.143 175.510 0.024 0.000 1.124 146 N CA 0.007 53.078 53.050 0.036 0.000 0.838 146 N CB 0.321 38.832 38.487 0.041 0.000 0.994 146 N HN 0.338 nan 8.380 nan 0.000 0.489 147 K N 0.313 120.728 120.400 0.025 0.000 2.182 147 K HA 0.213 4.533 4.320 -0.000 0.000 0.262 147 K C 0.579 177.187 176.600 0.012 0.000 0.957 147 K CA -0.749 55.547 56.287 0.016 0.000 0.842 147 K CB 1.918 34.432 32.500 0.023 0.000 1.099 147 K HN -0.187 nan 8.250 nan 0.000 0.438 148 K N 1.552 121.957 120.400 0.007 0.000 2.031 148 K HA -0.004 4.316 4.320 -0.000 0.000 0.205 148 K C -0.161 176.448 176.600 0.015 0.000 1.049 148 K CA 1.357 57.649 56.287 0.010 0.000 0.939 148 K CB 0.217 32.719 32.500 0.005 0.000 0.717 148 K HN 0.542 nan 8.250 nan 0.000 0.438 149 N N 0.925 119.636 118.700 0.018 0.000 2.476 149 N HA 0.109 4.848 4.740 -0.000 0.000 0.257 149 N C -1.359 174.165 175.510 0.023 0.000 0.970 149 N CA -0.164 52.901 53.050 0.025 0.000 0.938 149 N CB 2.062 40.572 38.487 0.037 0.000 1.144 149 N HN -0.128 nan 8.380 nan 0.000 0.500 150 V N 2.029 121.949 119.914 0.010 0.000 2.769 150 V HA 0.414 4.533 4.120 -0.000 0.000 0.312 150 V C 0.150 176.224 176.094 -0.034 0.000 1.061 150 V CA -0.390 61.904 62.300 -0.011 0.000 0.931 150 V CB 2.084 33.892 31.823 -0.026 0.000 1.010 150 V HN 0.603 nan 8.190 nan 0.000 0.433 151 T N 4.685 119.206 114.554 -0.055 0.000 2.932 151 T HA 0.110 4.459 4.350 -0.000 0.000 0.312 151 T C 1.218 175.828 174.700 -0.150 0.000 1.071 151 T CA -0.053 62.004 62.100 -0.072 0.000 1.128 151 T CB 1.402 70.226 68.868 -0.073 0.000 0.984 151 T HN 0.551 nan 8.240 nan 0.000 0.549 152 V N 2.369 122.180 119.914 -0.172 0.000 2.594 152 V HA -0.186 3.934 4.120 -0.000 0.000 0.253 152 V C 2.701 178.619 176.094 -0.292 0.000 1.069 152 V CA 1.836 63.904 62.300 -0.387 0.000 1.082 152 V CB -0.685 30.833 31.823 -0.508 0.000 0.680 152 V HN 0.903 nan 8.190 nan 0.000 0.469 153 Q N 0.235 119.891 119.800 -0.240 0.000 2.119 153 Q HA -0.264 4.076 4.340 -0.000 0.000 0.201 153 Q C 2.265 178.031 176.000 -0.390 0.000 0.972 153 Q CA 2.087 57.566 55.803 -0.539 0.000 0.847 153 Q CB -0.142 28.120 28.738 -0.793 0.000 0.903 153 Q HN 0.769 nan 8.270 nan 0.000 0.433 154 E N -0.137 119.813 120.200 -0.417 0.000 2.150 154 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 154 E C 1.874 178.221 176.600 -0.421 0.000 0.985 154 E CA 0.931 56.894 56.400 -0.728 0.000 0.814 154 E CB 0.014 29.284 29.700 -0.718 0.000 0.752 154 E HN 0.467 nan 8.360 nan 0.000 0.466 155 L N 0.398 121.511 121.223 -0.183 0.000 2.095 155 L HA -0.073 4.267 4.340 -0.000 0.000 0.204 155 L C 2.379 179.350 176.870 0.168 0.000 1.080 155 L CA 0.803 55.654 54.840 0.017 0.000 0.759 155 L CB -0.405 41.728 42.059 0.123 0.000 0.914 155 L HN 0.114 nan 8.230 nan 0.000 0.439 156 D N 0.830 121.356 120.400 0.209 0.000 2.087 156 D HA -0.186 4.454 4.640 -0.000 0.000 0.192 156 D C 2.354 178.858 176.300 0.340 0.000 0.993 156 D CA 1.428 55.668 54.000 0.400 0.000 0.828 156 D CB -0.152 40.947 40.800 0.498 0.000 0.968 156 D HN 0.131 nan 8.370 nan 0.000 0.448 157 L N 0.036 121.428 121.223 0.282 0.000 2.137 157 L HA -0.256 4.084 4.340 -0.000 0.000 0.213 157 L C 2.589 179.650 176.870 0.317 0.000 1.085 157 L CA 1.354 56.414 54.840 0.367 0.000 0.760 157 L CB -0.322 41.892 42.059 0.258 0.000 0.893 157 L HN 0.188 nan 8.230 nan 0.000 0.434 158 Q N -1.006 118.925 119.800 0.219 0.000 2.089 158 Q HA -0.075 4.265 4.340 -0.000 0.000 0.195 158 Q C 2.501 178.620 176.000 0.199 0.000 0.963 158 Q CA 1.152 57.073 55.803 0.197 0.000 0.834 158 Q CB -0.204 28.615 28.738 0.135 0.000 0.906 158 Q HN 0.532 nan 8.270 nan 0.000 0.452 159 A N 1.399 124.329 122.820 0.184 0.000 1.892 159 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 159 A C 2.023 179.720 177.584 0.190 0.000 1.188 159 A CA 1.709 53.840 52.037 0.157 0.000 0.631 159 A CB -0.437 18.646 19.000 0.138 0.000 0.822 159 A HN 0.171 nan 8.150 nan 0.000 0.447 160 R N -1.511 119.100 120.500 0.184 0.000 2.148 160 R HA -0.027 4.313 4.340 -0.000 0.000 0.223 160 R C 2.350 178.778 176.300 0.214 0.000 1.088 160 R CA 1.127 57.299 56.100 0.120 0.000 0.985 160 R CB -0.167 30.096 30.300 -0.061 0.000 0.880 160 R HN 0.498 nan 8.270 nan 0.000 0.451 161 R N -0.112 120.564 120.500 0.293 0.000 2.083 161 R HA -0.215 4.125 4.340 -0.000 0.000 0.237 161 R C 1.888 178.352 176.300 0.272 0.000 1.137 161 R CA 1.773 58.062 56.100 0.316 0.000 0.951 161 R CB -0.759 29.710 30.300 0.283 0.000 0.851 161 R HN 0.312 nan 8.270 nan 0.000 0.434 162 Y N 0.457 120.832 120.300 0.124 0.000 2.145 162 Y HA -0.128 4.422 4.550 -0.000 0.000 0.286 162 Y C 1.657 177.601 175.900 0.073 0.000 1.145 162 Y CA 1.912 60.059 58.100 0.079 0.000 1.148 162 Y CB -0.256 38.241 38.460 0.062 0.000 0.981 162 Y HN 0.076 nan 8.280 nan 0.000 0.507 163 L N 0.337 121.621 121.223 0.102 0.000 2.265 163 L HA -0.196 4.144 4.340 -0.000 0.000 0.215 163 L C 2.435 179.267 176.870 -0.063 0.000 1.117 163 L CA 1.393 56.258 54.840 0.041 0.000 0.782 163 L CB -0.547 41.528 42.059 0.026 0.000 0.914 163 L HN 0.285 nan 8.230 nan 0.000 0.441 164 Q N 0.507 120.276 119.800 -0.052 0.000 2.096 164 Q HA -0.148 4.192 4.340 -0.000 0.000 0.197 164 Q C 1.929 177.805 176.000 -0.207 0.000 0.964 164 Q CA 1.555 57.297 55.803 -0.103 0.000 0.838 164 Q CB 0.081 28.824 28.738 0.009 0.000 0.906 164 Q HN 0.460 nan 8.270 nan 0.000 0.444 165 E N -0.204 119.892 120.200 -0.173 0.000 2.006 165 E HA -0.166 4.184 4.350 -0.000 0.000 0.192 165 E C 1.865 178.264 176.600 -0.336 0.000 0.993 165 E CA 1.252 57.529 56.400 -0.204 0.000 0.808 165 E CB -0.086 29.576 29.700 -0.064 0.000 0.764 165 E HN 0.060 nan 8.360 nan 0.000 0.449 166 K N -0.277 119.766 120.400 -0.595 0.000 2.211 166 K HA -0.120 4.200 4.320 -0.000 0.000 0.203 166 K C 0.691 176.735 176.600 -0.927 0.000 1.050 166 K CA 1.287 57.051 56.287 -0.872 0.000 0.945 166 K CB 0.116 31.707 32.500 -1.515 0.000 0.732 166 K HN 0.184 nan 8.250 nan 0.000 0.451 167 Y N -0.437 119.677 120.300 -0.309 0.000 2.563 167 Y HA 0.296 4.846 4.550 -0.000 0.000 0.250 167 Y C -0.212 175.599 175.900 -0.149 0.000 1.126 167 Y CA -0.722 57.259 58.100 -0.199 0.000 1.231 167 Y CB 0.215 38.562 38.460 -0.188 0.000 1.288 167 Y HN -0.021 nan 8.280 nan 0.000 0.537 168 N N 1.061 119.720 118.700 -0.069 0.000 2.701 168 N HA -0.231 4.509 4.740 -0.000 0.000 0.250 168 N C 1.222 176.723 175.510 -0.015 0.000 1.046 168 N CA 0.862 53.876 53.050 -0.059 0.000 0.733 168 N CB -0.948 37.524 38.487 -0.025 0.000 0.973 168 N HN 0.390 nan 8.380 nan 0.000 0.541 169 L N -0.084 121.092 121.223 -0.078 0.000 2.034 169 L HA -0.202 4.138 4.340 -0.000 0.000 0.217 169 L C 1.196 177.981 176.870 -0.142 0.000 1.077 169 L CA 2.051 56.782 54.840 -0.182 0.000 0.769 169 L CB -0.483 41.292 42.059 -0.474 0.000 0.890 169 L HN 0.317 nan 8.230 nan 0.000 0.435 170 Y N -0.080 120.274 120.300 0.090 0.000 2.775 170 Y HA 0.298 4.847 4.550 -0.000 0.000 0.349 170 Y C 0.476 176.448 175.900 0.120 0.000 1.094 170 Y CA -1.066 57.114 58.100 0.133 0.000 1.467 170 Y CB -0.976 37.553 38.460 0.115 0.000 1.272 170 Y HN 0.213 nan 8.280 nan 0.000 0.515 171 N N -0.527 118.304 118.700 0.218 0.000 2.466 171 N HA 0.240 4.979 4.740 -0.000 0.000 0.294 171 N C -0.283 175.356 175.510 0.214 0.000 1.129 171 N CA -0.379 52.789 53.050 0.197 0.000 0.931 171 N CB 1.255 39.836 38.487 0.156 0.000 1.193 171 N HN -0.094 nan 8.380 nan 0.000 0.500 172 S N 0.746 116.598 115.700 0.253 0.000 2.549 172 S HA -0.005 4.465 4.470 -0.000 0.000 0.286 172 S C 0.635 175.321 174.600 0.143 0.000 1.314 172 S CA -0.393 57.933 58.200 0.209 0.000 1.062 172 S CB 0.394 63.762 63.200 0.280 0.000 0.865 172 S HN 0.397 nan 8.310 nan 0.000 0.498 173 D N 1.628 122.069 120.400 0.068 0.000 2.280 173 D HA -0.139 4.501 4.640 -0.000 0.000 0.206 173 D C 1.868 178.147 176.300 -0.035 0.000 0.988 173 D CA 1.102 55.114 54.000 0.019 0.000 0.886 173 D CB -0.339 40.459 40.800 -0.003 0.000 0.914 173 D HN 0.482 nan 8.370 nan 0.000 0.473 174 V N -2.702 117.147 119.914 -0.108 0.000 2.951 174 V HA -0.001 4.118 4.120 -0.000 0.000 0.255 174 V C 1.027 176.853 176.094 -0.446 0.000 1.088 174 V CA 0.819 62.935 62.300 -0.307 0.000 1.109 174 V CB -0.669 30.881 31.823 -0.455 0.000 0.724 174 V HN -0.085 nan 8.190 nan 0.000 0.471 175 F N 1.887 121.851 119.950 0.023 0.000 2.983 175 F HA 0.491 5.018 4.527 -0.000 0.000 0.307 175 F C 0.517 176.324 175.800 0.012 0.000 1.218 175 F CA -1.036 56.975 58.000 0.019 0.000 1.323 175 F CB -0.722 38.294 39.000 0.027 0.000 0.989 175 F HN 0.167 nan 8.300 nan 0.000 0.509 176 D N -0.755 119.702 120.400 0.096 0.000 2.981 176 D HA -0.163 4.477 4.640 -0.000 0.000 0.223 176 D C 0.989 177.334 176.300 0.074 0.000 1.151 176 D CA 1.068 55.109 54.000 0.068 0.000 0.827 176 D CB -1.351 39.484 40.800 0.059 0.000 1.101 176 D HN 0.504 nan 8.370 nan 0.000 0.426 177 G N 0.732 109.586 108.800 0.090 0.000 2.985 177 G HA2 0.237 4.197 3.960 -0.000 0.000 0.282 177 G HA3 0.237 4.197 3.960 -0.000 0.000 0.282 177 G C 1.301 176.241 174.900 0.067 0.000 0.791 177 G CA 0.077 45.233 45.100 0.094 0.000 1.934 177 G HN 0.399 nan 8.290 nan 0.000 0.563 178 K N 0.668 121.105 120.400 0.060 0.000 2.007 178 K HA -0.022 4.298 4.320 -0.000 0.000 0.206 178 K C 1.051 177.677 176.600 0.045 0.000 1.047 178 K CA 0.663 56.977 56.287 0.046 0.000 0.937 178 K CB -0.760 31.769 32.500 0.050 0.000 0.718 178 K HN 0.289 nan 8.250 nan 0.000 0.438 179 V N 1.480 121.429 119.914 0.059 0.000 2.617 179 V HA 0.001 4.121 4.120 -0.000 0.000 0.304 179 V C 0.428 176.574 176.094 0.087 0.000 1.040 179 V CA -0.250 62.094 62.300 0.075 0.000 1.149 179 V CB 0.936 32.791 31.823 0.053 0.000 0.914 179 V HN 0.340 nan 8.190 nan 0.000 0.487 180 Q N 3.357 123.175 119.800 0.030 0.000 2.189 180 Q HA 0.390 4.730 4.340 -0.000 0.000 0.223 180 Q C 0.252 176.109 176.000 -0.237 0.000 0.828 180 Q CA 0.186 55.887 55.803 -0.169 0.000 0.967 180 Q CB 1.319 29.987 28.738 -0.117 0.000 1.139 180 Q HN 0.875 nan 8.270 nan 0.000 0.497 181 R N -0.993 119.590 120.500 0.138 0.000 2.629 181 R HA 0.667 5.007 4.340 -0.000 0.000 0.266 181 R C -0.912 175.700 176.300 0.520 0.000 1.051 181 R CA -0.453 55.840 56.100 0.323 0.000 0.895 181 R CB 1.994 32.400 30.300 0.177 0.000 1.246 181 R HN 0.113 nan 8.270 nan 0.000 0.459 182 G N 1.246 110.341 108.800 0.491 0.000 2.632 182 G HA2 0.539 4.499 3.960 -0.000 0.000 0.292 182 G HA3 0.539 4.499 3.960 -0.000 0.000 0.292 182 G C -2.339 172.696 174.900 0.225 0.000 1.465 182 G CA -0.619 44.664 45.100 0.307 0.000 0.824 182 G HN 0.421 nan 8.290 nan 0.000 0.509 183 L N 1.037 122.387 121.223 0.212 0.000 2.431 183 L HA 0.871 5.211 4.340 -0.000 0.000 0.266 183 L C -1.253 175.701 176.870 0.140 0.000 0.978 183 L CA -0.939 54.011 54.840 0.182 0.000 0.822 183 L CB 1.982 44.156 42.059 0.193 0.000 1.310 183 L HN 0.693 nan 8.230 nan 0.000 0.409 184 I N 4.961 125.560 120.570 0.049 0.000 2.441 184 I HA 0.699 4.869 4.170 -0.000 0.000 0.295 184 I C -1.439 174.506 176.117 -0.287 0.000 0.994 184 I CA -0.639 60.575 61.300 -0.144 0.000 1.144 184 I CB 1.747 39.640 38.000 -0.178 0.000 1.314 184 I HN 0.435 nan 8.210 nan 0.000 0.445 185 V N 7.725 127.379 119.914 -0.434 0.000 2.483 185 V HA 0.357 4.476 4.120 -0.000 0.000 0.297 185 V C -0.822 174.914 176.094 -0.598 0.000 1.027 185 V CA -0.402 61.665 62.300 -0.389 0.000 0.855 185 V CB 1.502 33.242 31.823 -0.138 0.000 0.995 185 V HN 0.509 nan 8.190 nan 0.000 0.424 186 F N 3.245 123.121 119.950 -0.123 0.000 2.467 186 F HA 0.369 4.896 4.527 -0.000 0.000 0.349 186 F C 0.856 176.623 175.800 -0.055 0.000 1.182 186 F CA -0.337 57.601 58.000 -0.102 0.000 1.279 186 F CB -0.291 38.629 39.000 -0.134 0.000 1.626 186 F HN 0.519 nan 8.300 nan 0.000 0.596 187 H N 1.442 120.415 119.070 -0.163 0.000 3.082 187 H HA 0.099 4.654 4.556 -0.000 0.000 0.275 187 H C 0.310 175.535 175.328 -0.172 0.000 1.032 187 H CA -0.059 55.862 56.048 -0.212 0.000 1.477 187 H CB 0.677 30.178 29.762 -0.435 0.000 1.520 187 H HN 0.447 nan 8.280 nan 0.000 0.521 188 T N 2.587 117.173 114.554 0.053 0.000 2.895 188 T HA 0.278 4.628 4.350 -0.000 0.000 0.283 188 T C 1.284 175.955 174.700 -0.048 0.000 1.014 188 T CA -0.098 62.002 62.100 0.000 0.000 1.037 188 T CB 1.133 70.025 68.868 0.039 0.000 1.006 188 T HN 0.786 nan 8.240 nan 0.000 0.468 189 S N 2.026 117.707 115.700 -0.031 0.000 2.641 189 S HA 0.099 4.569 4.470 -0.000 0.000 0.239 189 S C 1.450 176.041 174.600 -0.015 0.000 0.972 189 S CA 1.649 59.831 58.200 -0.030 0.000 0.954 189 S CB -0.757 62.441 63.200 -0.002 0.000 0.767 189 S HN 0.907 nan 8.310 nan 0.000 0.539 190 T N -4.016 110.536 114.554 -0.003 0.000 3.422 190 T HA 0.554 4.904 4.350 -0.000 0.000 0.179 190 T C 0.784 175.495 174.700 0.018 0.000 0.946 190 T CA 0.733 62.838 62.100 0.008 0.000 1.025 190 T CB -0.495 68.380 68.868 0.013 0.000 1.298 190 T HN 0.489 nan 8.240 nan 0.000 0.312 191 E N 3.063 123.279 120.200 0.027 0.000 2.391 191 E HA 0.546 4.896 4.350 -0.000 0.000 0.255 191 E C -2.570 174.062 176.600 0.053 0.000 1.187 191 E CA -2.088 54.333 56.400 0.035 0.000 0.941 191 E CB -1.304 28.416 29.700 0.034 0.000 1.010 191 E HN 0.657 nan 8.360 nan 0.000 0.458 192 P HA 0.071 nan 4.420 nan 0.000 0.267 192 P C -0.097 177.255 177.300 0.086 0.000 1.209 192 P CA 0.148 63.291 63.100 0.072 0.000 0.763 192 P CB 0.350 32.082 31.700 0.053 0.000 0.816 193 S N 2.414 118.191 115.700 0.129 0.000 2.558 193 S HA 0.092 4.562 4.470 -0.000 0.000 0.287 193 S C 0.442 175.087 174.600 0.075 0.000 1.321 193 S CA -0.692 57.584 58.200 0.126 0.000 1.048 193 S CB -0.022 63.254 63.200 0.127 0.000 0.844 193 S HN 0.293 nan 8.310 nan 0.000 0.512 194 V N 3.695 123.665 119.914 0.094 0.000 2.481 194 V HA 0.399 4.519 4.120 -0.000 0.000 0.286 194 V C -0.026 176.123 176.094 0.091 0.000 1.042 194 V CA -0.770 61.571 62.300 0.067 0.000 0.928 194 V CB 0.872 32.680 31.823 -0.024 0.000 0.986 194 V HN 0.957 nan 8.190 nan 0.000 0.462 195 N N 3.744 122.480 118.700 0.060 0.000 2.258 195 N HA 0.530 5.270 4.740 -0.000 0.000 0.299 195 N C -1.728 173.942 175.510 0.267 0.000 1.047 195 N CA -0.583 52.515 53.050 0.080 0.000 0.814 195 N CB 2.513 41.036 38.487 0.060 0.000 1.413 195 N HN 0.408 nan 8.380 nan 0.000 0.478 196 Y N -0.226 120.182 120.300 0.181 0.000 2.524 196 Y HA 0.278 4.827 4.550 -0.000 0.000 0.344 196 Y C -0.064 175.882 175.900 0.077 0.000 1.012 196 Y CA -1.265 56.917 58.100 0.137 0.000 1.068 196 Y CB 1.403 39.987 38.460 0.208 0.000 1.249 196 Y HN 0.426 nan 8.280 nan 0.000 0.468 197 D N 2.423 122.950 120.400 0.212 0.000 2.317 197 D HA 0.195 4.835 4.640 -0.000 0.000 0.234 197 D C 0.804 177.150 176.300 0.078 0.000 1.112 197 D CA -0.086 53.997 54.000 0.138 0.000 0.840 197 D CB 1.064 41.934 40.800 0.116 0.000 1.078 197 D HN 0.624 nan 8.370 nan 0.000 0.486 198 L N 2.981 124.208 121.223 0.006 0.000 2.450 198 L HA -0.146 4.194 4.340 -0.000 0.000 0.225 198 L C 0.903 177.486 176.870 -0.478 0.000 1.145 198 L CA 0.894 55.583 54.840 -0.252 0.000 0.801 198 L CB -0.285 41.530 42.059 -0.407 0.000 0.924 198 L HN 0.419 nan 8.230 nan 0.000 0.447 199 F N -2.083 117.938 119.950 0.119 0.000 2.798 199 F HA 0.269 4.796 4.527 -0.000 0.000 0.328 199 F C 1.836 177.674 175.800 0.063 0.000 1.098 199 F CA -0.220 57.855 58.000 0.125 0.000 1.172 199 F CB 0.152 39.216 39.000 0.106 0.000 1.072 199 F HN -0.168 nan 8.300 nan 0.000 0.555 200 G N 0.700 109.587 108.800 0.145 0.000 3.327 200 G HA2 0.389 4.349 3.960 -0.000 0.000 0.240 200 G HA3 0.389 4.349 3.960 -0.000 0.000 0.240 200 G C 0.605 175.506 174.900 0.002 0.000 1.222 200 G CA 0.319 45.462 45.100 0.072 0.000 0.871 200 G HN 0.287 nan 8.290 nan 0.000 0.525 201 A N -0.152 122.666 122.820 -0.003 0.000 2.332 201 A HA 0.626 4.946 4.320 -0.000 0.000 0.258 201 A C 0.171 177.731 177.584 -0.040 0.000 1.087 201 A CA -0.224 51.780 52.037 -0.056 0.000 0.802 201 A CB 0.596 19.567 19.000 -0.048 0.000 1.042 201 A HN 0.264 nan 8.150 nan 0.000 0.489 202 Q N 0.118 119.879 119.800 -0.065 0.000 2.316 202 Q HA 0.561 4.901 4.340 -0.000 0.000 0.264 202 Q C 0.361 176.327 176.000 -0.057 0.000 0.987 202 Q CA 0.526 56.298 55.803 -0.052 0.000 0.852 202 Q CB 1.530 30.237 28.738 -0.052 0.000 1.287 202 Q HN 1.797 nan 8.270 nan 0.000 0.448 203 G N 1.959 110.724 108.800 -0.058 0.000 2.582 203 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.222 203 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.222 203 G C -0.115 174.698 174.900 -0.145 0.000 1.311 203 G CA 0.142 45.192 45.100 -0.083 0.000 0.915 203 G HN 0.670 nan 8.290 nan 0.000 0.528 204 Q N -1.926 117.709 119.800 -0.275 0.000 2.113 204 Q HA 0.481 4.821 4.340 -0.000 0.000 0.225 204 Q C -0.498 175.164 176.000 -0.564 0.000 0.786 204 Q CA -0.167 55.370 55.803 -0.443 0.000 0.989 204 Q CB 1.024 29.391 28.738 -0.618 0.000 1.174 204 Q HN 0.605 nan 8.270 nan 0.000 0.470 205 Y N 0.086 120.383 120.300 -0.004 0.000 2.570 205 Y HA 0.417 4.967 4.550 -0.000 0.000 0.345 205 Y C 1.304 177.147 175.900 -0.094 0.000 1.014 205 Y CA -1.438 56.659 58.100 -0.004 0.000 1.063 205 Y CB 1.971 40.510 38.460 0.132 0.000 1.272 205 Y HN -0.095 nan 8.280 nan 0.000 0.477 206 S N 0.496 116.201 115.700 0.010 0.000 2.423 206 S HA -0.255 4.215 4.470 -0.000 0.000 0.238 206 S C 1.865 176.136 174.600 -0.548 0.000 1.028 206 S CA 1.651 59.690 58.200 -0.269 0.000 1.000 206 S CB -0.295 62.704 63.200 -0.335 0.000 0.797 206 S HN 0.819 nan 8.310 nan 0.000 0.487 207 N N 1.085 119.467 118.700 -0.529 0.000 2.205 207 N HA -0.158 4.582 4.740 -0.000 0.000 0.186 207 N C 1.488 177.014 175.510 0.027 0.000 1.015 207 N CA 1.926 54.787 53.050 -0.315 0.000 0.862 207 N CB -0.022 38.402 38.487 -0.104 0.000 0.986 207 N HN 0.661 nan 8.380 nan 0.000 0.429 208 T N -2.521 112.024 114.554 -0.015 0.000 2.978 208 T HA 0.217 4.567 4.350 -0.000 0.000 0.248 208 T C 2.200 176.851 174.700 -0.081 0.000 1.018 208 T CA -0.261 61.826 62.100 -0.022 0.000 1.026 208 T CB -0.227 68.631 68.868 -0.016 0.000 1.032 208 T HN 0.008 nan 8.240 nan 0.000 0.485 209 L N 0.679 121.860 121.223 -0.071 0.000 2.056 209 L HA 0.207 4.547 4.340 -0.000 0.000 0.207 209 L C 2.374 179.191 176.870 -0.089 0.000 1.078 209 L CA 1.127 55.921 54.840 -0.076 0.000 0.749 209 L CB -0.511 41.519 42.059 -0.047 0.000 0.901 209 L HN 0.211 nan 8.230 nan 0.000 0.433 210 L N -0.329 120.888 121.223 -0.010 0.000 2.599 210 L HA -0.039 4.300 4.340 -0.000 0.000 0.230 210 L C 2.493 179.266 176.870 -0.162 0.000 1.141 210 L CA 0.194 55.110 54.840 0.128 0.000 0.877 210 L CB -0.378 41.935 42.059 0.423 0.000 1.009 210 L HN 0.260 nan 8.230 nan 0.000 0.447 211 R N 1.695 121.882 120.500 -0.521 0.000 2.189 211 R HA -0.145 4.195 4.340 -0.000 0.000 0.223 211 R C 2.286 178.189 176.300 -0.662 0.000 1.092 211 R CA 1.005 56.447 56.100 -1.096 0.000 0.989 211 R CB -0.277 29.664 30.300 -0.598 0.000 0.876 211 R HN 0.533 nan 8.270 nan 0.000 0.457 212 I N -1.680 118.577 120.570 -0.522 0.000 2.264 212 I HA -0.253 3.917 4.170 -0.000 0.000 0.248 212 I C 0.860 176.740 176.117 -0.396 0.000 1.111 212 I CA 1.446 62.426 61.300 -0.533 0.000 1.382 212 I CB -0.576 36.943 38.000 -0.801 0.000 1.060 212 I HN 0.050 nan 8.210 nan 0.000 0.418 213 Y N 1.114 121.330 120.300 -0.139 0.000 2.529 213 Y HA 0.167 4.717 4.550 -0.000 0.000 0.290 213 Y C 2.508 178.444 175.900 0.059 0.000 1.177 213 Y CA 0.042 58.148 58.100 0.009 0.000 1.305 213 Y CB -0.765 37.747 38.460 0.087 0.000 1.047 213 Y HN 0.167 nan 8.280 nan 0.000 0.522 214 R N 1.270 121.810 120.500 0.067 0.000 2.200 214 R HA -0.181 4.159 4.340 -0.000 0.000 0.234 214 R C 0.900 177.342 176.300 0.236 0.000 1.127 214 R CA 1.766 57.969 56.100 0.171 0.000 0.989 214 R CB -0.207 30.084 30.300 -0.014 0.000 0.869 214 R HN 0.482 nan 8.270 nan 0.000 0.459 215 D N -1.166 119.340 120.400 0.177 0.000 2.363 215 D HA -0.128 4.512 4.640 -0.000 0.000 0.226 215 D C 0.179 176.620 176.300 0.234 0.000 1.020 215 D CA 0.365 54.474 54.000 0.181 0.000 0.892 215 D CB -0.573 40.301 40.800 0.122 0.000 0.900 215 D HN 0.240 nan 8.370 nan 0.000 0.531 216 N N -0.544 118.331 118.700 0.292 0.000 2.710 216 N HA -0.288 4.452 4.740 -0.000 0.000 0.249 216 N C -0.848 174.784 175.510 0.204 0.000 1.059 216 N CA 0.706 53.933 53.050 0.295 0.000 0.720 216 N CB -0.809 37.939 38.487 0.435 0.000 0.983 216 N HN 0.206 nan 8.380 nan 0.000 0.544 217 K N 0.934 121.433 120.400 0.165 0.000 2.382 217 K HA 0.306 4.626 4.320 -0.000 0.000 0.286 217 K C 0.305 176.943 176.600 0.064 0.000 1.062 217 K CA 1.007 57.359 56.287 0.108 0.000 1.000 217 K CB -0.110 32.449 32.500 0.098 0.000 0.954 217 K HN 0.326 nan 8.250 nan 0.000 0.470 218 T N 3.964 118.557 114.554 0.065 0.000 2.925 218 T HA 0.646 4.995 4.350 -0.000 0.000 0.285 218 T C 0.266 174.980 174.700 0.023 0.000 1.021 218 T CA -0.814 61.309 62.100 0.039 0.000 1.042 218 T CB 0.200 69.109 68.868 0.069 0.000 1.037 218 T HN 0.673 nan 8.240 nan 0.000 0.481 219 I N -1.099 119.475 120.570 0.008 0.000 3.174 219 I HA 0.577 4.747 4.170 -0.000 0.000 0.313 219 I C -0.747 175.382 176.117 0.020 0.000 1.155 219 I CA -1.375 59.934 61.300 0.015 0.000 0.977 219 I CB 2.272 40.278 38.000 0.011 0.000 1.248 219 I HN 0.428 nan 8.210 nan 0.000 0.453 220 N N 1.678 120.392 118.700 0.024 0.000 2.458 220 N HA 0.116 4.856 4.740 -0.000 0.000 0.270 220 N C 0.803 176.330 175.510 0.028 0.000 1.102 220 N CA 0.347 53.411 53.050 0.024 0.000 0.967 220 N CB 1.591 40.091 38.487 0.022 0.000 1.078 220 N HN 0.823 nan 8.380 nan 0.000 0.471 221 S N 1.939 117.655 115.700 0.025 0.000 2.439 221 S HA -0.046 4.424 4.470 -0.000 0.000 0.224 221 S C 0.690 175.309 174.600 0.033 0.000 1.029 221 S CA 0.138 58.356 58.200 0.030 0.000 0.946 221 S CB 0.012 63.226 63.200 0.024 0.000 0.797 221 S HN 0.708 nan 8.310 nan 0.000 0.504 222 E N 1.997 122.213 120.200 0.026 0.000 2.415 222 E HA 0.027 4.377 4.350 -0.000 0.000 0.263 222 E C -0.649 175.969 176.600 0.029 0.000 0.995 222 E CA 0.199 56.613 56.400 0.024 0.000 0.915 222 E CB -0.258 29.453 29.700 0.017 0.000 0.951 222 E HN 0.547 nan 8.360 nan 0.000 0.449 223 N N 2.349 121.068 118.700 0.032 0.000 2.725 223 N HA -0.249 4.490 4.740 -0.000 0.000 0.251 223 N C -0.892 174.658 175.510 0.067 0.000 1.031 223 N CA 0.658 53.733 53.050 0.040 0.000 0.720 223 N CB -1.265 37.237 38.487 0.024 0.000 0.930 223 N HN 0.447 nan 8.380 nan 0.000 0.543 224 M N -1.821 117.835 119.600 0.093 0.000 2.618 224 M HA 0.664 5.144 4.480 -0.000 0.000 0.281 224 M C -0.608 175.801 176.300 0.181 0.000 1.267 224 M CA -0.680 54.686 55.300 0.109 0.000 0.845 224 M CB 1.962 34.593 32.600 0.052 0.000 1.732 224 M HN 0.163 nan 8.290 nan 0.000 0.461 225 H N -0.194 118.908 119.070 0.052 0.000 2.984 225 H HA 0.790 5.346 4.556 -0.000 0.000 0.277 225 H C -1.629 173.730 175.328 0.051 0.000 1.502 225 H CA -1.002 55.071 56.048 0.041 0.000 1.195 225 H CB 0.957 30.731 29.762 0.020 0.000 1.866 225 H HN 0.844 nan 8.280 nan 0.000 0.594 226 I N 0.736 121.325 120.570 0.031 0.000 2.689 226 I HA 0.254 4.423 4.170 -0.000 0.000 0.299 226 I C -1.048 175.047 176.117 -0.037 0.000 1.059 226 I CA -0.778 60.447 61.300 -0.125 0.000 1.055 226 I CB 2.254 40.145 38.000 -0.181 0.000 1.243 226 I HN 0.393 nan 8.210 nan 0.000 0.425 227 D N 6.147 126.475 120.400 -0.119 0.000 2.502 227 D HA 0.583 5.223 4.640 -0.000 0.000 0.249 227 D C -0.721 175.452 176.300 -0.212 0.000 1.092 227 D CA -0.085 53.875 54.000 -0.067 0.000 0.839 227 D CB 2.717 43.562 40.800 0.074 0.000 1.264 227 D HN 0.252 nan 8.370 nan 0.000 0.511 228 I N 2.314 122.708 120.570 -0.292 0.000 2.447 228 I HA 0.270 4.440 4.170 -0.000 0.000 0.287 228 I C -1.105 174.798 176.117 -0.356 0.000 1.023 228 I CA -0.885 60.271 61.300 -0.239 0.000 1.083 228 I CB 1.330 39.238 38.000 -0.154 0.000 1.245 228 I HN 0.163 nan 8.210 nan 0.000 0.434 229 Y N 6.437 126.712 120.300 -0.042 0.000 2.334 229 Y HA 0.597 5.147 4.550 -0.000 0.000 0.336 229 Y C -0.260 175.382 175.900 -0.431 0.000 0.960 229 Y CA -0.660 57.322 58.100 -0.196 0.000 1.164 229 Y CB 1.312 39.684 38.460 -0.148 0.000 1.155 229 Y HN 0.283 nan 8.280 nan 0.000 0.478 230 L N 4.219 125.162 121.223 -0.467 0.000 2.334 230 L HA 0.611 4.950 4.340 -0.000 0.000 0.273 230 L C -1.325 175.153 176.870 -0.653 0.000 1.013 230 L CA -1.176 53.406 54.840 -0.430 0.000 0.816 230 L CB 1.684 43.517 42.059 -0.377 0.000 1.278 230 L HN 0.516 nan 8.230 nan 0.000 0.431 231 Y N -0.961 119.359 120.300 0.034 0.000 2.386 231 Y HA 0.243 4.793 4.550 -0.000 0.000 0.334 231 Y C 0.688 176.596 175.900 0.012 0.000 1.002 231 Y CA -1.019 57.096 58.100 0.026 0.000 1.068 231 Y CB 2.085 40.562 38.460 0.028 0.000 1.203 231 Y HN 0.560 nan 8.280 nan 0.000 0.443 232 T N -2.043 112.587 114.554 0.126 0.000 3.287 232 T HA 0.482 4.831 4.350 -0.000 0.000 0.253 232 T C 0.086 174.821 174.700 0.059 0.000 0.975 232 T CA -0.140 62.003 62.100 0.071 0.000 0.912 232 T CB -0.434 68.462 68.868 0.046 0.000 1.071 232 T HN 0.402 nan 8.240 nan 0.000 0.578 233 S N 0.000 115.745 115.700 0.075 0.000 2.498 233 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 233 S CA 0.000 58.219 58.200 0.031 0.000 1.107 233 S CB 0.000 63.222 63.200 0.037 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517