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 3mlb_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRKIGIIGGT FDPPHYGHLL IANEVYHALN LEEVWFLPNQ IPPHXXXXNI DATA SEQUENCE TSVESRLQML ELATEAEEHF SICLEELSRK GPSYTYDTML QLTKKYPDVQ DATA SEQUENCE FHFIIGGDMV EYLPKWYNIE ALLDLVTFVG VARPGYKLRT PYPITTVEIP DATA SEQUENCE EFAVSSSLLR ERYKEKKTCK YLLPEKVQVY IERNGLYES VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.267 176.300 -0.055 0.000 1.140 1 M CA 0.000 55.280 55.300 -0.034 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 R N 2.959 123.414 120.500 -0.075 0.000 2.537 2 R HA 0.234 4.575 4.340 0.002 0.000 0.280 2 R C -0.760 175.445 176.300 -0.158 0.000 1.058 2 R CA 0.135 56.173 56.100 -0.103 0.000 1.057 2 R CB 0.410 30.649 30.300 -0.102 0.000 0.973 2 R HN 0.392 nan 8.270 nan 0.000 0.438 3 K N 3.201 123.520 120.400 -0.134 0.000 2.263 3 K HA 0.376 4.697 4.320 0.002 0.000 0.272 3 K C -0.466 176.010 176.600 -0.208 0.000 1.033 3 K CA -0.028 56.181 56.287 -0.131 0.000 0.884 3 K CB 1.021 33.436 32.500 -0.142 0.000 1.107 3 K HN 0.388 nan 8.250 nan 0.000 0.460 4 I N 1.807 122.216 120.570 -0.267 0.000 2.498 4 I HA 0.336 4.507 4.170 0.002 0.000 0.290 4 I C 0.351 176.332 176.117 -0.227 0.000 1.032 4 I CA -0.963 60.098 61.300 -0.398 0.000 1.073 4 I CB 2.224 39.698 38.000 -0.877 0.000 1.251 4 I HN 0.647 nan 8.210 nan 0.000 0.426 5 G N 6.438 115.132 108.800 -0.177 0.000 2.400 5 G HA2 0.624 4.585 3.960 0.002 0.000 0.301 5 G HA3 0.624 4.585 3.960 0.002 0.000 0.301 5 G C -0.654 174.186 174.900 -0.099 0.000 1.154 5 G CA -0.314 44.739 45.100 -0.078 0.000 0.852 5 G HN 0.316 nan 8.290 nan 0.000 0.511 6 I N 1.649 122.175 120.570 -0.075 0.000 2.433 6 I HA 0.423 4.594 4.170 0.002 0.000 0.292 6 I C -0.390 175.511 176.117 -0.359 0.000 1.001 6 I CA -1.140 60.084 61.300 -0.126 0.000 1.119 6 I CB 1.581 39.580 38.000 -0.002 0.000 1.289 6 I HN 0.382 nan 8.210 nan 0.000 0.438 7 I N 4.780 125.138 120.570 -0.355 0.000 2.410 7 I HA 0.668 4.839 4.170 0.002 0.000 0.286 7 I C -0.039 176.010 176.117 -0.113 0.000 1.009 7 I CA -0.124 60.954 61.300 -0.371 0.000 1.111 7 I CB 1.492 39.190 38.000 -0.503 0.000 1.262 7 I HN 0.652 nan 8.210 nan 0.000 0.443 8 G N 4.151 112.866 108.800 -0.142 0.000 2.417 8 G HA2 0.829 4.790 3.960 0.002 0.000 0.334 8 G HA3 0.829 4.790 3.960 0.002 0.000 0.334 8 G C -0.543 174.233 174.900 -0.207 0.000 1.150 8 G CA -0.347 44.768 45.100 0.025 0.000 0.923 8 G HN 1.001 nan 8.290 nan 0.000 0.485 9 G N -1.123 107.457 108.800 -0.367 0.000 2.313 9 G HA2 0.475 4.436 3.960 0.002 0.000 0.296 9 G HA3 0.475 4.436 3.960 0.002 0.000 0.296 9 G C 0.476 175.020 174.900 -0.594 0.000 1.356 9 G CA 0.737 45.416 45.100 -0.701 0.000 0.833 9 G HN 1.222 nan 8.290 nan 0.000 0.552 10 T N -2.476 111.812 114.554 -0.444 0.000 3.065 10 T HA 0.282 4.633 4.350 0.002 0.000 0.252 10 T C 1.003 175.673 174.700 -0.050 0.000 1.099 10 T CA 0.905 62.912 62.100 -0.155 0.000 1.063 10 T CB -0.424 68.404 68.868 -0.067 0.000 0.948 10 T HN 1.364 nan 8.240 nan 0.000 0.506 11 F N 1.776 121.673 119.950 -0.089 0.000 2.635 11 F HA -0.128 4.400 4.527 0.002 0.000 0.228 11 F C 0.200 176.003 175.800 0.004 0.000 1.029 11 F CA 0.290 58.205 58.000 -0.142 0.000 0.907 11 F CB -1.744 37.153 39.000 -0.171 0.000 0.893 11 F HN 0.305 nan 8.300 nan 0.000 0.845 12 D N 1.324 121.821 120.400 0.162 0.000 2.772 12 D HA 0.280 4.921 4.640 0.002 0.000 0.326 12 D C -2.665 173.719 176.300 0.141 0.000 1.207 12 D CA -1.500 52.628 54.000 0.213 0.000 0.777 12 D CB 1.076 41.969 40.800 0.156 0.000 1.169 12 D HN 0.066 nan 8.370 nan 0.000 0.506 13 P HA 0.487 nan 4.420 nan 0.000 0.287 13 P C -2.915 174.550 177.300 0.276 0.000 1.290 13 P CA -1.908 61.349 63.100 0.263 0.000 0.889 13 P CB 1.465 33.338 31.700 0.289 0.000 1.190 14 P HA 0.124 nan 4.420 nan 0.000 0.271 14 P C -0.739 176.704 177.300 0.238 0.000 1.218 14 P CA 0.753 63.989 63.100 0.228 0.000 0.780 14 P CB 0.114 31.832 31.700 0.031 0.000 0.901 15 H N -1.695 117.635 119.070 0.433 0.000 2.933 15 H HA 0.311 4.868 4.556 0.002 0.000 0.310 15 H C 0.501 175.908 175.328 0.133 0.000 1.351 15 H CA -0.872 55.231 56.048 0.091 0.000 1.137 15 H CB -0.342 29.393 29.762 -0.044 0.000 1.853 15 H HN 0.214 nan 8.280 nan 0.000 0.539 16 Y N 0.032 120.490 120.300 0.262 0.000 2.315 16 Y HA -0.163 4.388 4.550 0.002 0.000 0.288 16 Y C 2.542 178.570 175.900 0.213 0.000 1.154 16 Y CA 0.648 58.874 58.100 0.210 0.000 1.229 16 Y CB -0.088 38.486 38.460 0.191 0.000 0.980 16 Y HN 0.894 nan 8.280 nan 0.000 0.540 17 G N -0.623 108.410 108.800 0.390 0.000 2.418 17 G HA2 -0.264 3.697 3.960 0.002 0.000 0.217 17 G HA3 -0.264 3.697 3.960 0.002 0.000 0.217 17 G C 0.935 175.948 174.900 0.190 0.000 1.158 17 G CA 1.214 46.450 45.100 0.226 0.000 0.771 17 G HN 0.480 nan 8.290 nan 0.000 0.545 18 H N 0.026 119.227 119.070 0.220 0.000 2.357 18 H HA 0.102 4.659 4.556 0.002 0.000 0.301 18 H C 2.605 178.106 175.328 0.287 0.000 1.082 18 H CA 0.997 57.159 56.048 0.190 0.000 1.342 18 H CB -0.037 29.858 29.762 0.221 0.000 1.389 18 H HN 0.244 nan 8.280 nan 0.000 0.511 19 L N -0.089 121.420 121.223 0.477 0.000 2.109 19 L HA -0.122 4.219 4.340 0.002 0.000 0.207 19 L C 2.314 179.462 176.870 0.463 0.000 1.086 19 L CA 0.403 55.557 54.840 0.524 0.000 0.760 19 L CB -0.279 42.103 42.059 0.540 0.000 0.910 19 L HN 0.248 nan 8.230 nan 0.000 0.437 20 L N 0.362 121.811 121.223 0.377 0.000 2.046 20 L HA -0.194 4.147 4.340 0.002 0.000 0.208 20 L C 2.316 179.347 176.870 0.269 0.000 1.077 20 L CA 1.809 56.836 54.840 0.312 0.000 0.747 20 L CB -0.385 41.850 42.059 0.293 0.000 0.896 20 L HN 0.080 nan 8.230 nan 0.000 0.432 21 I N -0.250 120.456 120.570 0.226 0.000 2.202 21 I HA -0.266 3.905 4.170 0.002 0.000 0.242 21 I C 2.645 178.841 176.117 0.132 0.000 1.091 21 I CA 1.181 62.575 61.300 0.158 0.000 1.368 21 I CB -0.708 37.365 38.000 0.122 0.000 1.058 21 I HN 0.386 nan 8.210 nan 0.000 0.410 22 A N 0.788 123.663 122.820 0.092 0.000 1.908 22 A HA -0.282 4.039 4.320 0.002 0.000 0.218 22 A C 2.071 179.825 177.584 0.283 0.000 1.181 22 A CA 2.438 54.460 52.037 -0.025 0.000 0.627 22 A CB -0.869 17.849 19.000 -0.470 0.000 0.818 22 A HN 0.443 nan 8.150 nan 0.000 0.445 23 N N -0.527 118.475 118.700 0.502 0.000 2.120 23 N HA -0.159 4.582 4.740 0.002 0.000 0.188 23 N C 1.722 177.469 175.510 0.395 0.000 1.024 23 N CA 1.712 55.092 53.050 0.550 0.000 0.852 23 N CB -0.242 38.561 38.487 0.525 0.000 1.003 23 N HN 0.514 nan 8.380 nan 0.000 0.424 24 E N -0.383 120.003 120.200 0.311 0.000 2.077 24 E HA -0.055 4.296 4.350 0.002 0.000 0.193 24 E C 1.823 178.531 176.600 0.180 0.000 0.989 24 E CA 0.780 57.327 56.400 0.244 0.000 0.800 24 E CB -0.165 29.641 29.700 0.177 0.000 0.746 24 E HN 0.157 nan 8.360 nan 0.000 0.452 25 V N 0.345 120.347 119.914 0.147 0.000 2.358 25 V HA -0.237 3.884 4.120 0.002 0.000 0.246 25 V C 2.051 178.176 176.094 0.051 0.000 1.047 25 V CA 1.970 64.317 62.300 0.078 0.000 1.035 25 V CB -0.790 31.061 31.823 0.047 0.000 0.658 25 V HN 0.404 nan 8.190 nan 0.000 0.452 26 Y N 0.675 120.959 120.300 -0.026 0.000 2.114 26 Y HA -0.327 4.224 4.550 0.002 0.000 0.282 26 Y C 2.754 178.526 175.900 -0.213 0.000 1.165 26 Y CA 2.368 60.383 58.100 -0.140 0.000 1.148 26 Y CB -0.280 38.098 38.460 -0.137 0.000 0.972 26 Y HN 0.342 nan 8.280 nan 0.000 0.504 27 H N -0.763 118.294 119.070 -0.022 0.000 2.403 27 H HA 0.070 4.627 4.556 0.002 0.000 0.298 27 H C 2.348 177.599 175.328 -0.128 0.000 1.059 27 H CA 1.106 57.076 56.048 -0.131 0.000 1.363 27 H CB -0.620 29.158 29.762 0.026 0.000 1.410 27 H HN 0.517 nan 8.280 nan 0.000 0.528 28 A N 0.970 123.821 122.820 0.051 0.000 1.930 28 A HA -0.027 4.294 4.320 0.002 0.000 0.217 28 A C 2.249 179.802 177.584 -0.052 0.000 1.175 28 A CA 0.894 52.938 52.037 0.011 0.000 0.627 28 A CB -0.455 18.565 19.000 0.034 0.000 0.815 28 A HN 0.290 nan 8.150 nan 0.000 0.443 29 L N -1.291 119.864 121.223 -0.113 0.000 2.640 29 L HA 0.151 4.492 4.340 0.002 0.000 0.230 29 L C 0.529 177.259 176.870 -0.233 0.000 1.123 29 L CA 0.076 54.815 54.840 -0.167 0.000 0.900 29 L CB -0.307 41.613 42.059 -0.232 0.000 1.146 29 L HN 0.460 nan 8.230 nan 0.000 0.484 30 N N 1.792 120.328 118.700 -0.273 0.000 2.714 30 N HA -0.197 4.544 4.740 0.002 0.000 0.253 30 N C -0.367 174.915 175.510 -0.380 0.000 1.024 30 N CA 0.477 53.323 53.050 -0.341 0.000 0.726 30 N CB -1.221 37.142 38.487 -0.206 0.000 0.908 30 N HN 0.305 nan 8.380 nan 0.000 0.542 31 L N 0.086 121.025 121.223 -0.473 0.000 2.464 31 L HA 0.107 4.448 4.340 0.002 0.000 0.264 31 L C 1.937 178.679 176.870 -0.214 0.000 1.199 31 L CA -0.080 54.569 54.840 -0.319 0.000 0.818 31 L CB 0.456 42.402 42.059 -0.189 0.000 1.102 31 L HN 0.381 nan 8.230 nan 0.000 0.473 32 E N 0.711 120.871 120.200 -0.066 0.000 2.107 32 E HA -0.039 4.312 4.350 0.002 0.000 0.191 32 E C 0.081 176.841 176.600 0.266 0.000 0.982 32 E CA 0.962 57.399 56.400 0.062 0.000 0.809 32 E CB 0.529 30.241 29.700 0.019 0.000 0.756 32 E HN 0.610 nan 8.360 nan 0.000 0.459 33 E N -0.865 119.480 120.200 0.242 0.000 2.401 33 E HA 0.286 4.637 4.350 0.002 0.000 0.280 33 E C -1.876 174.867 176.600 0.238 0.000 1.039 33 E CA -0.595 55.994 56.400 0.316 0.000 0.814 33 E CB 2.578 32.451 29.700 0.289 0.000 1.275 33 E HN -0.083 nan 8.360 nan 0.000 0.448 34 V N 1.811 121.932 119.914 0.345 0.000 2.483 34 V HA 0.383 4.504 4.120 0.002 0.000 0.297 34 V C -1.083 175.214 176.094 0.339 0.000 1.027 34 V CA -0.785 61.623 62.300 0.181 0.000 0.855 34 V CB 1.092 32.961 31.823 0.075 0.000 0.995 34 V HN 0.513 nan 8.190 nan 0.000 0.424 35 W N 3.996 125.307 121.300 0.018 0.000 2.361 35 W HA 0.584 5.245 4.660 0.001 0.000 0.309 35 W C -0.355 176.123 176.519 -0.068 0.000 1.122 35 W CA -1.790 55.579 57.345 0.040 0.000 1.208 35 W CB 0.543 30.035 29.460 0.052 0.000 1.246 35 W HN 0.358 nan 8.180 nan 0.000 0.490 36 F N 3.875 123.820 119.950 -0.008 0.000 2.438 36 F HA 0.227 4.755 4.527 0.002 0.000 0.356 36 F C 0.372 176.140 175.800 -0.054 0.000 1.099 36 F CA -0.611 57.277 58.000 -0.187 0.000 1.185 36 F CB 0.580 39.244 39.000 -0.560 0.000 1.115 36 F HN -0.030 nan 8.300 nan 0.000 0.526 37 L N 7.783 129.138 121.223 0.220 0.000 2.387 37 L HA 0.499 4.840 4.340 0.002 0.000 0.259 37 L C -2.424 174.649 176.870 0.338 0.000 1.050 37 L CA -2.174 52.810 54.840 0.240 0.000 0.922 37 L CB 0.395 42.584 42.059 0.216 0.000 1.280 37 L HN 0.211 nan 8.230 nan 0.000 0.449 38 P HA 0.056 nan 4.420 nan 0.000 0.267 38 P C -0.900 176.497 177.300 0.161 0.000 1.205 38 P CA 0.220 63.504 63.100 0.307 0.000 0.765 38 P CB 0.492 32.301 31.700 0.181 0.000 0.828 39 N N 1.825 120.590 118.700 0.109 0.000 2.513 39 N HA 0.152 4.893 4.740 0.002 0.000 0.274 39 N C 0.237 175.762 175.510 0.024 0.000 1.189 39 N CA -0.519 52.556 53.050 0.041 0.000 0.975 39 N CB 0.474 38.955 38.487 -0.010 0.000 1.157 39 N HN 0.424 nan 8.380 nan 0.000 0.465 40 Q N 1.496 121.297 119.800 0.003 0.000 2.327 40 Q HA 0.318 4.659 4.340 0.002 0.000 0.254 40 Q C -1.080 174.910 176.000 -0.018 0.000 0.952 40 Q CA 0.178 55.976 55.803 -0.008 0.000 0.884 40 Q CB 0.645 29.370 28.738 -0.022 0.000 1.224 40 Q HN 0.444 nan 8.270 nan 0.000 0.422 41 I N 6.477 127.041 120.570 -0.009 0.000 2.355 41 I HA 0.352 4.523 4.170 0.002 0.000 0.288 41 I C -1.949 174.163 176.117 -0.009 0.000 0.999 41 I CA -2.196 59.097 61.300 -0.012 0.000 1.163 41 I CB 1.418 39.419 38.000 0.002 0.000 1.316 41 I HN 0.608 nan 8.210 nan 0.000 0.454 42 P HA 0.319 nan 4.420 nan 0.000 0.275 42 P C -2.597 174.720 177.300 0.029 0.000 1.227 42 P CA -1.188 61.911 63.100 -0.001 0.000 0.781 42 P CB -0.081 31.615 31.700 -0.006 0.000 0.906 43 P HA 0.296 nan 4.420 nan 0.000 0.272 43 P C -0.524 176.846 177.300 0.116 0.000 1.230 43 P CA 0.274 63.405 63.100 0.052 0.000 0.788 43 P CB 0.444 32.157 31.700 0.021 0.000 0.949 50 I N 1.074 121.663 120.570 0.031 0.000 2.509 50 I HA 0.396 4.567 4.170 0.002 0.000 0.293 50 I C 0.153 176.287 176.117 0.027 0.000 1.020 50 I CA -0.714 60.608 61.300 0.037 0.000 1.088 50 I CB 2.071 40.088 38.000 0.029 0.000 1.267 50 I HN 0.272 nan 8.210 nan 0.000 0.430 51 T N 4.122 118.704 114.554 0.046 0.000 2.834 51 T HA 0.091 4.442 4.350 0.002 0.000 0.298 51 T C 0.538 175.250 174.700 0.019 0.000 0.966 51 T CA -0.375 61.738 62.100 0.021 0.000 1.141 51 T CB 0.382 69.291 68.868 0.069 0.000 0.905 51 T HN 0.764 nan 8.240 nan 0.000 0.535 52 S N 2.915 118.616 115.700 0.001 0.000 2.566 52 S HA 0.038 4.509 4.470 0.002 0.000 0.280 52 S C 1.590 176.200 174.600 0.017 0.000 1.343 52 S CA -0.837 57.367 58.200 0.006 0.000 1.036 52 S CB 0.478 63.678 63.200 -0.001 0.000 0.866 52 S HN 0.409 nan 8.310 nan 0.000 0.526 53 V N 2.768 122.689 119.914 0.012 0.000 2.392 53 V HA -0.174 3.947 4.120 0.002 0.000 0.249 53 V C 2.532 178.628 176.094 0.005 0.000 1.059 53 V CA 2.419 64.726 62.300 0.012 0.000 1.051 53 V CB -1.394 30.432 31.823 0.005 0.000 0.658 53 V HN 0.905 nan 8.190 nan 0.000 0.455 54 E N 0.399 120.601 120.200 0.005 0.000 2.051 54 E HA -0.163 4.188 4.350 0.002 0.000 0.192 54 E C 2.410 179.015 176.600 0.009 0.000 0.991 54 E CA 1.665 58.066 56.400 0.001 0.000 0.799 54 E CB -0.533 29.174 29.700 0.011 0.000 0.748 54 E HN 0.485 nan 8.360 nan 0.000 0.449 55 S N 0.414 116.147 115.700 0.054 0.000 2.368 55 S HA -0.132 4.339 4.470 0.002 0.000 0.225 55 S C 1.844 176.462 174.600 0.031 0.000 1.030 55 S CA 1.111 59.386 58.200 0.125 0.000 0.999 55 S CB -0.174 63.110 63.200 0.139 0.000 0.844 55 S HN 0.199 nan 8.310 nan 0.000 0.459 56 R N 0.686 121.202 120.500 0.027 0.000 2.075 56 R HA 0.048 4.389 4.340 0.002 0.000 0.232 56 R C 2.260 178.535 176.300 -0.041 0.000 1.126 56 R CA 1.003 57.120 56.100 0.028 0.000 0.963 56 R CB -0.548 29.794 30.300 0.070 0.000 0.858 56 R HN 0.351 nan 8.270 nan 0.000 0.435 57 L N 0.593 121.781 121.223 -0.058 0.000 2.083 57 L HA -0.215 4.126 4.340 0.002 0.000 0.209 57 L C 2.692 179.453 176.870 -0.181 0.000 1.083 57 L CA 1.191 55.970 54.840 -0.102 0.000 0.752 57 L CB -0.331 41.682 42.059 -0.078 0.000 0.899 57 L HN 0.183 nan 8.230 nan 0.000 0.433 58 Q N 0.171 119.828 119.800 -0.239 0.000 2.050 58 Q HA -0.211 4.130 4.340 0.002 0.000 0.202 58 Q C 2.228 177.927 176.000 -0.502 0.000 0.980 58 Q CA 1.857 57.406 55.803 -0.423 0.000 0.840 58 Q CB -0.146 28.194 28.738 -0.663 0.000 0.898 58 Q HN 0.372 nan 8.270 nan 0.000 0.424 59 M N -0.807 118.523 119.600 -0.449 0.000 2.108 59 M HA -0.170 4.311 4.480 0.002 0.000 0.261 59 M C 1.926 178.087 176.300 -0.232 0.000 1.066 59 M CA 1.132 56.257 55.300 -0.291 0.000 1.107 59 M CB -0.352 32.194 32.600 -0.091 0.000 1.356 59 M HN 0.301 nan 8.290 nan 0.000 0.406 60 L N 0.681 121.764 121.223 -0.233 0.000 2.046 60 L HA -0.165 4.176 4.340 0.002 0.000 0.208 60 L C 2.049 178.726 176.870 -0.323 0.000 1.077 60 L CA 1.930 56.577 54.840 -0.321 0.000 0.747 60 L CB -0.557 41.303 42.059 -0.331 0.000 0.896 60 L HN 0.262 nan 8.230 nan 0.000 0.432 61 E N -0.751 119.292 120.200 -0.261 0.000 2.051 61 E HA -0.234 4.117 4.350 0.002 0.000 0.192 61 E C 2.246 178.724 176.600 -0.203 0.000 0.991 61 E CA 1.528 57.795 56.400 -0.221 0.000 0.799 61 E CB -0.287 29.298 29.700 -0.192 0.000 0.748 61 E HN 0.467 nan 8.360 nan 0.000 0.449 62 L N 0.381 121.477 121.223 -0.213 0.000 2.131 62 L HA -0.151 4.190 4.340 0.002 0.000 0.210 62 L C 2.453 179.243 176.870 -0.133 0.000 1.092 62 L CA 0.845 55.589 54.840 -0.161 0.000 0.759 62 L CB -0.361 41.599 42.059 -0.165 0.000 0.903 62 L HN 0.161 nan 8.230 nan 0.000 0.435 63 A N -0.387 122.329 122.820 -0.173 0.000 2.016 63 A HA -0.115 4.206 4.320 0.002 0.000 0.217 63 A C 2.167 179.656 177.584 -0.159 0.000 1.162 63 A CA 1.764 53.710 52.037 -0.152 0.000 0.662 63 A CB -0.487 18.389 19.000 -0.206 0.000 0.812 63 A HN 0.480 nan 8.150 nan 0.000 0.450 64 T N -2.266 112.155 114.554 -0.223 0.000 3.044 64 T HA 0.133 4.484 4.350 0.002 0.000 0.260 64 T C 1.222 175.842 174.700 -0.134 0.000 1.019 64 T CA 0.568 62.556 62.100 -0.187 0.000 0.921 64 T CB -0.066 68.603 68.868 -0.330 0.000 1.053 64 T HN 0.693 nan 8.240 nan 0.000 0.533 65 E N 1.873 121.998 120.200 -0.124 0.000 2.204 65 E HA 0.034 4.385 4.350 0.002 0.000 0.195 65 E C 2.087 178.629 176.600 -0.097 0.000 0.990 65 E CA 1.044 57.382 56.400 -0.103 0.000 0.821 65 E CB -0.403 29.244 29.700 -0.090 0.000 0.750 65 E HN 0.568 nan 8.360 nan 0.000 0.477 66 A N 0.792 123.552 122.820 -0.100 0.000 2.081 66 A HA 0.031 4.352 4.320 0.002 0.000 0.214 66 A C 1.019 178.501 177.584 -0.170 0.000 1.158 66 A CA 0.263 52.240 52.037 -0.100 0.000 0.724 66 A CB 0.048 19.011 19.000 -0.062 0.000 0.826 66 A HN 0.180 nan 8.150 nan 0.000 0.463 67 E N 0.640 120.681 120.200 -0.264 0.000 2.130 67 E HA 0.253 4.604 4.350 0.002 0.000 0.284 67 E C 0.638 176.948 176.600 -0.483 0.000 1.018 67 E CA -0.314 55.771 56.400 -0.525 0.000 0.817 67 E CB 0.581 29.697 29.700 -0.974 0.000 1.078 67 E HN 0.235 nan 8.360 nan 0.000 0.396 68 E N 3.079 123.043 120.200 -0.395 0.000 2.118 68 E HA -0.201 4.150 4.350 0.002 0.000 0.195 68 E C 0.952 177.456 176.600 -0.160 0.000 0.992 68 E CA 1.187 57.469 56.400 -0.198 0.000 0.804 68 E CB -0.151 29.509 29.700 -0.067 0.000 0.741 68 E HN 0.688 nan 8.360 nan 0.000 0.458 69 H N -1.969 116.936 119.070 -0.276 0.000 2.505 69 H HA 0.253 4.810 4.556 0.002 0.000 0.289 69 H C -0.045 175.392 175.328 0.182 0.000 1.052 69 H CA -0.304 55.642 56.048 -0.169 0.000 1.156 69 H CB -0.696 28.721 29.762 -0.575 0.000 1.507 69 H HN -0.013 nan 8.280 nan 0.000 0.548 70 F N 1.427 121.272 119.950 -0.176 0.000 2.444 70 F HA 0.426 4.954 4.527 0.002 0.000 0.342 70 F C 0.119 175.929 175.800 0.016 0.000 1.121 70 F CA -1.024 56.979 58.000 0.005 0.000 0.997 70 F CB 2.051 40.984 39.000 -0.111 0.000 1.130 70 F HN 0.020 nan 8.300 nan 0.000 0.454 71 S N 3.512 119.396 115.700 0.307 0.000 2.634 71 S HA 0.637 5.108 4.470 0.002 0.000 0.296 71 S C -0.620 174.002 174.600 0.037 0.000 1.104 71 S CA -0.702 57.550 58.200 0.086 0.000 0.920 71 S CB 2.205 65.388 63.200 -0.029 0.000 1.111 71 S HN 0.374 nan 8.310 nan 0.000 0.493 72 I N 1.339 121.847 120.570 -0.103 0.000 2.359 72 I HA 0.373 4.544 4.170 0.002 0.000 0.294 72 I C -0.368 175.639 176.117 -0.183 0.000 0.987 72 I CA -0.450 60.788 61.300 -0.104 0.000 1.225 72 I CB 1.284 39.204 38.000 -0.134 0.000 1.366 72 I HN 0.497 nan 8.210 nan 0.000 0.466 73 C N 7.462 126.700 119.300 -0.104 0.000 2.298 73 C HA 0.447 4.908 4.460 0.002 0.000 0.323 73 C C 1.077 176.048 174.990 -0.031 0.000 1.284 73 C CA -0.511 58.424 59.018 -0.138 0.000 1.577 73 C CB -0.262 27.479 27.740 0.000 0.000 2.249 73 C HN 0.859 nan 8.230 nan 0.000 0.497 74 L N 3.982 125.174 121.223 -0.051 0.000 2.611 74 L HA 0.138 4.479 4.340 0.002 0.000 0.229 74 L C 2.187 179.062 176.870 0.008 0.000 1.137 74 L CA 0.146 54.975 54.840 -0.018 0.000 0.901 74 L CB -0.421 41.616 42.059 -0.036 0.000 1.098 74 L HN 0.790 nan 8.230 nan 0.000 0.456 75 E N 1.499 121.716 120.200 0.029 0.000 2.086 75 E HA -0.277 4.074 4.350 0.002 0.000 0.200 75 E C 1.863 178.481 176.600 0.029 0.000 1.012 75 E CA 1.871 58.296 56.400 0.041 0.000 0.812 75 E CB 0.116 29.857 29.700 0.069 0.000 0.743 75 E HN 0.470 nan 8.360 nan 0.000 0.453 76 E N -0.350 119.874 120.200 0.039 0.000 2.107 76 E HA -0.092 4.259 4.350 0.002 0.000 0.191 76 E C 2.181 178.788 176.600 0.012 0.000 0.982 76 E CA 0.846 57.262 56.400 0.026 0.000 0.809 76 E CB -0.123 29.602 29.700 0.041 0.000 0.756 76 E HN 0.348 nan 8.360 nan 0.000 0.459 77 L N 1.282 122.515 121.223 0.015 0.000 2.456 77 L HA -0.080 4.261 4.340 0.002 0.000 0.224 77 L C 2.293 179.161 176.870 -0.003 0.000 1.148 77 L CA 0.754 55.597 54.840 0.005 0.000 0.825 77 L CB -0.375 41.687 42.059 0.006 0.000 0.937 77 L HN 0.109 nan 8.230 nan 0.000 0.450 78 S N -0.795 114.904 115.700 -0.002 0.000 2.671 78 S HA 0.154 4.625 4.470 0.002 0.000 0.220 78 S C 0.710 175.304 174.600 -0.009 0.000 0.951 78 S CA -0.522 57.675 58.200 -0.006 0.000 0.932 78 S CB -0.008 63.190 63.200 -0.003 0.000 0.777 78 S HN 0.241 nan 8.310 nan 0.000 0.508 79 R N 0.032 120.524 120.500 -0.013 0.000 2.867 79 R HA 0.478 4.819 4.340 0.002 0.000 0.268 79 R C 0.183 176.468 176.300 -0.026 0.000 1.014 79 R CA -0.810 55.278 56.100 -0.021 0.000 0.946 79 R CB 1.062 31.346 30.300 -0.027 0.000 1.208 79 R HN 0.048 nan 8.270 nan 0.000 0.477 80 K N 0.403 120.784 120.400 -0.030 0.000 2.044 80 K HA 0.059 4.380 4.320 0.002 0.000 0.204 80 K C 1.410 177.987 176.600 -0.039 0.000 1.045 80 K CA 1.339 57.608 56.287 -0.030 0.000 0.951 80 K CB -0.074 32.411 32.500 -0.026 0.000 0.738 80 K HN 0.672 nan 8.250 nan 0.000 0.443 81 G N 1.268 110.035 108.800 -0.056 0.000 2.783 81 G HA2 0.210 4.171 3.960 0.002 0.000 0.182 81 G HA3 0.210 4.171 3.960 0.002 0.000 0.182 81 G C -2.476 172.369 174.900 -0.091 0.000 1.516 81 G CA -0.611 44.445 45.100 -0.072 0.000 1.079 81 G HN 0.050 nan 8.290 nan 0.000 0.573 82 P HA 0.455 nan 4.420 nan 0.000 0.282 82 P C -0.935 176.220 177.300 -0.241 0.000 1.259 82 P CA -0.387 62.609 63.100 -0.173 0.000 0.826 82 P CB 1.848 33.423 31.700 -0.208 0.000 1.064 83 S N 0.552 116.132 115.700 -0.201 0.000 2.473 83 S HA 0.445 4.916 4.470 0.002 0.000 0.307 83 S C -0.726 173.762 174.600 -0.186 0.000 1.094 83 S CA -0.371 57.714 58.200 -0.193 0.000 1.070 83 S CB 0.120 63.280 63.200 -0.067 0.000 1.019 83 S HN 0.236 nan 8.310 nan 0.000 0.480 84 Y N 1.195 121.466 120.300 -0.048 0.000 2.457 84 Y HA 0.003 4.554 4.550 0.001 0.000 0.341 84 Y C 2.292 178.215 175.900 0.038 0.000 1.240 84 Y CA -0.065 58.032 58.100 -0.005 0.000 1.437 84 Y CB 0.332 38.834 38.460 0.069 0.000 1.328 84 Y HN 0.625 nan 8.280 nan 0.000 0.588 85 T N 1.195 115.869 114.554 0.200 0.000 2.788 85 T HA -0.283 4.068 4.350 0.002 0.000 0.268 85 T C 1.560 176.309 174.700 0.081 0.000 1.044 85 T CA 1.636 63.775 62.100 0.065 0.000 1.139 85 T CB -0.492 68.345 68.868 -0.051 0.000 0.867 85 T HN 0.748 nan 8.240 nan 0.000 0.454 86 Y N 2.496 122.886 120.300 0.150 0.000 2.114 86 Y HA -0.263 4.288 4.550 0.002 0.000 0.282 86 Y C 2.068 178.038 175.900 0.117 0.000 1.165 86 Y CA 1.800 59.980 58.100 0.132 0.000 1.148 86 Y CB -0.353 38.237 38.460 0.216 0.000 0.972 86 Y HN 0.162 nan 8.280 nan 0.000 0.504 87 D N -0.670 119.785 120.400 0.093 0.000 2.097 87 D HA -0.169 4.472 4.640 0.002 0.000 0.195 87 D C 2.137 178.358 176.300 -0.132 0.000 0.989 87 D CA 2.103 56.084 54.000 -0.033 0.000 0.827 87 D CB -0.643 40.218 40.800 0.102 0.000 0.966 87 D HN 0.406 nan 8.370 nan 0.000 0.456 88 T N 1.129 115.641 114.554 -0.070 0.000 2.708 88 T HA -0.118 4.233 4.350 0.002 0.000 0.266 88 T C 1.875 176.493 174.700 -0.137 0.000 1.037 88 T CA 1.005 63.066 62.100 -0.064 0.000 1.146 88 T CB -0.044 68.822 68.868 -0.003 0.000 0.865 88 T HN 0.056 nan 8.240 nan 0.000 0.435 89 M N 0.571 120.046 119.600 -0.209 0.000 2.319 89 M HA 0.176 4.657 4.480 0.002 0.000 0.265 89 M C 2.162 178.305 176.300 -0.262 0.000 1.068 89 M CA 0.617 55.754 55.300 -0.272 0.000 1.118 89 M CB -1.394 31.043 32.600 -0.272 0.000 1.395 89 M HN 0.184 nan 8.290 nan 0.000 0.435 90 L N 0.872 121.879 121.223 -0.359 0.000 2.046 90 L HA -0.173 4.168 4.340 0.002 0.000 0.208 90 L C 2.375 179.162 176.870 -0.138 0.000 1.077 90 L CA 1.887 56.540 54.840 -0.312 0.000 0.747 90 L CB -0.574 41.198 42.059 -0.478 0.000 0.896 90 L HN 0.250 nan 8.230 nan 0.000 0.432 91 Q N -0.679 119.054 119.800 -0.112 0.000 2.137 91 Q HA -0.037 4.304 4.340 0.002 0.000 0.198 91 Q C 2.341 178.359 176.000 0.029 0.000 0.960 91 Q CA 1.457 57.240 55.803 -0.033 0.000 0.847 91 Q CB -0.264 28.463 28.738 -0.020 0.000 0.915 91 Q HN 0.529 nan 8.270 nan 0.000 0.448 92 L N 0.776 122.005 121.223 0.009 0.000 2.109 92 L HA -0.128 4.213 4.340 0.002 0.000 0.207 92 L C 2.564 179.607 176.870 0.287 0.000 1.086 92 L CA 1.664 56.588 54.840 0.140 0.000 0.760 92 L CB -0.942 40.979 42.059 -0.231 0.000 0.910 92 L HN 0.297 nan 8.230 nan 0.000 0.437 93 T N -2.714 111.915 114.554 0.124 0.000 2.821 93 T HA -0.174 4.176 4.350 0.002 0.000 0.267 93 T C 1.813 176.624 174.700 0.185 0.000 1.046 93 T CA 0.900 63.149 62.100 0.249 0.000 1.139 93 T CB -0.167 68.777 68.868 0.127 0.000 0.871 93 T HN 0.261 nan 8.240 nan 0.000 0.454 94 K N 1.245 121.703 120.400 0.097 0.000 2.026 94 K HA -0.008 4.313 4.320 0.002 0.000 0.208 94 K C 2.566 179.184 176.600 0.030 0.000 1.048 94 K CA 1.349 57.667 56.287 0.052 0.000 0.929 94 K CB -0.125 32.384 32.500 0.016 0.000 0.713 94 K HN 0.362 nan 8.250 nan 0.000 0.439 95 K N -0.202 120.204 120.400 0.010 0.000 2.211 95 K HA -0.098 4.223 4.320 0.002 0.000 0.203 95 K C 0.062 176.420 176.600 -0.403 0.000 1.050 95 K CA 1.033 57.180 56.287 -0.234 0.000 0.945 95 K CB 0.134 32.432 32.500 -0.337 0.000 0.732 95 K HN 0.168 nan 8.250 nan 0.000 0.451 96 Y N -0.478 119.957 120.300 0.224 0.000 2.662 96 Y HA 0.228 4.779 4.550 0.002 0.000 0.358 96 Y C -2.213 173.784 175.900 0.162 0.000 1.041 96 Y CA -2.292 55.943 58.100 0.225 0.000 1.184 96 Y CB 1.176 39.854 38.460 0.363 0.000 1.114 96 Y HN -0.020 nan 8.280 nan 0.000 0.650 97 P HA -0.122 nan 4.420 nan 0.000 0.226 97 P C 0.909 178.260 177.300 0.085 0.000 1.153 97 P CA 1.342 64.514 63.100 0.121 0.000 0.777 97 P CB 0.409 32.151 31.700 0.071 0.000 0.794 98 D N -1.037 119.417 120.400 0.090 0.000 2.328 98 D HA 0.035 4.676 4.640 0.002 0.000 0.221 98 D C -0.267 176.015 176.300 -0.030 0.000 1.072 98 D CA 0.100 54.123 54.000 0.038 0.000 0.850 98 D CB 0.035 40.869 40.800 0.057 0.000 0.922 98 D HN -0.151 nan 8.370 nan 0.000 0.516 99 V N 1.190 121.050 119.914 -0.090 0.000 2.513 99 V HA 0.303 4.424 4.120 0.002 0.000 0.299 99 V C -0.239 175.605 176.094 -0.417 0.000 1.035 99 V CA -0.943 61.131 62.300 -0.376 0.000 0.889 99 V CB 1.759 33.105 31.823 -0.796 0.000 0.988 99 V HN 0.061 nan 8.190 nan 0.000 0.440 100 Q N 3.580 123.153 119.800 -0.378 0.000 2.390 100 Q HA 0.434 4.775 4.340 0.002 0.000 0.249 100 Q C -1.471 174.324 176.000 -0.341 0.000 0.996 100 Q CA -0.400 55.245 55.803 -0.263 0.000 0.899 100 Q CB 0.596 29.261 28.738 -0.123 0.000 1.216 100 Q HN 0.646 nan 8.270 nan 0.000 0.465 101 F N 3.216 123.065 119.950 -0.169 0.000 2.420 101 F HA 0.231 4.759 4.527 0.002 0.000 0.352 101 F C 0.549 176.214 175.800 -0.224 0.000 1.108 101 F CA -0.276 57.627 58.000 -0.161 0.000 1.162 101 F CB 0.782 39.698 39.000 -0.140 0.000 1.118 101 F HN 0.444 nan 8.300 nan 0.000 0.510 102 H N 4.720 123.817 119.070 0.046 0.000 2.581 102 H HA 0.150 4.707 4.556 0.002 0.000 0.308 102 H C -1.060 174.301 175.328 0.054 0.000 1.040 102 H CA -0.627 55.433 56.048 0.021 0.000 1.231 102 H CB 1.282 31.030 29.762 -0.023 0.000 1.396 102 H HN 0.489 nan 8.280 nan 0.000 0.467 103 F N 4.461 124.388 119.950 -0.039 0.000 2.371 103 F HA 0.298 4.826 4.527 0.002 0.000 0.363 103 F C -0.142 175.732 175.800 0.124 0.000 1.122 103 F CA -0.694 57.296 58.000 -0.017 0.000 1.129 103 F CB 0.265 39.142 39.000 -0.206 0.000 1.173 103 F HN 0.394 nan 8.300 nan 0.000 0.489 104 I N 7.976 128.402 120.570 -0.240 0.000 2.371 104 I HA 0.294 4.465 4.170 0.002 0.000 0.290 104 I C -0.100 176.022 176.117 0.008 0.000 1.028 104 I CA -0.425 60.842 61.300 -0.054 0.000 1.345 104 I CB 0.684 38.620 38.000 -0.106 0.000 1.407 104 I HN 0.469 nan 8.210 nan 0.000 0.501 105 I N 2.357 123.039 120.570 0.186 0.000 2.730 105 I HA 0.736 4.907 4.170 0.002 0.000 0.298 105 I C 0.396 176.617 176.117 0.173 0.000 1.089 105 I CA -0.962 60.485 61.300 0.244 0.000 1.041 105 I CB 1.821 40.033 38.000 0.352 0.000 1.235 105 I HN 0.545 nan 8.210 nan 0.000 0.423 106 G N 2.554 111.458 108.800 0.174 0.000 2.414 106 G HA2 0.288 4.249 3.960 0.002 0.000 0.236 106 G HA3 0.288 4.249 3.960 0.002 0.000 0.236 106 G C 0.957 175.946 174.900 0.148 0.000 1.293 106 G CA 0.091 45.279 45.100 0.147 0.000 0.869 106 G HN 1.108 nan 8.290 nan 0.000 0.556 107 G N 1.221 110.100 108.800 0.133 0.000 2.476 107 G HA2 -0.264 3.696 3.960 0.002 0.000 0.218 107 G HA3 -0.264 3.696 3.960 0.002 0.000 0.218 107 G C 1.295 176.284 174.900 0.148 0.000 1.164 107 G CA 1.340 46.524 45.100 0.141 0.000 0.768 107 G HN 0.570 nan 8.290 nan 0.000 0.560 108 D N 0.127 120.629 120.400 0.170 0.000 2.263 108 D HA -0.051 4.590 4.640 0.002 0.000 0.208 108 D C 2.474 178.924 176.300 0.250 0.000 0.971 108 D CA 0.494 54.609 54.000 0.191 0.000 0.867 108 D CB -0.104 40.811 40.800 0.191 0.000 0.929 108 D HN 0.207 nan 8.370 nan 0.000 0.492 109 M N -0.043 119.704 119.600 0.244 0.000 2.394 109 M HA -0.042 4.439 4.480 0.002 0.000 0.264 109 M C 2.103 178.529 176.300 0.209 0.000 1.073 109 M CA 0.381 55.874 55.300 0.323 0.000 1.111 109 M CB -0.482 32.334 32.600 0.358 0.000 1.401 109 M HN -0.074 nan 8.290 nan 0.000 0.448 110 V N 1.541 121.500 119.914 0.075 0.000 2.343 110 V HA -0.263 3.858 4.120 0.002 0.000 0.247 110 V C 2.298 178.329 176.094 -0.105 0.000 1.051 110 V CA 2.199 64.465 62.300 -0.056 0.000 1.036 110 V CB -1.029 30.770 31.823 -0.040 0.000 0.654 110 V HN 0.588 nan 8.190 nan 0.000 0.451 111 E N -0.867 119.245 120.200 -0.146 0.000 2.409 111 E HA -0.204 4.147 4.350 0.002 0.000 0.198 111 E C 1.509 177.866 176.600 -0.406 0.000 1.024 111 E CA 1.324 57.528 56.400 -0.326 0.000 0.861 111 E CB -0.293 29.138 29.700 -0.449 0.000 0.788 111 E HN 0.757 nan 8.360 nan 0.000 0.521 112 Y N 0.262 120.585 120.300 0.039 0.000 2.467 112 Y HA 0.285 4.836 4.550 0.001 0.000 0.250 112 Y C 1.712 177.690 175.900 0.130 0.000 1.155 112 Y CA -0.447 57.719 58.100 0.110 0.000 1.249 112 Y CB 0.376 38.945 38.460 0.181 0.000 1.146 112 Y HN -0.033 nan 8.280 nan 0.000 0.524 113 L N 0.851 122.080 121.223 0.009 0.000 2.089 113 L HA -0.208 4.133 4.340 0.002 0.000 0.213 113 L C -0.651 176.218 176.870 -0.002 0.000 1.079 113 L CA 1.406 56.036 54.840 -0.350 0.000 0.758 113 L CB -1.340 40.433 42.059 -0.476 0.000 0.891 113 L HN 0.175 nan 8.230 nan 0.000 0.433 114 P HA -0.164 nan 4.420 nan 0.000 0.225 114 P C 0.893 178.310 177.300 0.195 0.000 1.148 114 P CA 1.339 64.583 63.100 0.240 0.000 0.779 114 P CB -0.001 31.780 31.700 0.135 0.000 0.780 115 K N -2.760 117.804 120.400 0.272 0.000 2.404 115 K HA 0.024 4.345 4.320 0.002 0.000 0.194 115 K C 0.027 176.822 176.600 0.325 0.000 1.023 115 K CA -0.200 56.245 56.287 0.263 0.000 1.094 115 K CB 0.026 32.685 32.500 0.264 0.000 0.841 115 K HN 0.120 nan 8.250 nan 0.000 0.523 116 W N 1.214 122.537 121.300 0.038 0.000 2.190 116 W HA 0.034 4.695 4.660 0.001 0.000 0.330 116 W C 0.528 177.030 176.519 -0.028 0.000 1.299 116 W CA -1.138 56.228 57.345 0.035 0.000 1.215 116 W CB -0.298 29.183 29.460 0.035 0.000 1.147 116 W HN 0.037 nan 8.180 nan 0.000 0.563 117 Y N 4.805 125.082 120.300 -0.038 0.000 2.802 117 Y HA -0.135 4.416 4.550 0.001 0.000 0.333 117 Y C 1.155 176.944 175.900 -0.186 0.000 1.244 117 Y CA 0.813 58.731 58.100 -0.303 0.000 1.558 117 Y CB -0.156 37.712 38.460 -0.986 0.000 1.233 117 Y HN 0.616 nan 8.280 nan 0.000 0.547 118 N N 4.198 122.393 118.700 -0.841 0.000 2.758 118 N HA -0.265 4.476 4.740 0.002 0.000 0.248 118 N C 0.581 175.893 175.510 -0.331 0.000 1.076 118 N CA 0.934 53.519 53.050 -0.775 0.000 0.696 118 N CB -1.330 36.413 38.487 -1.239 0.000 0.979 118 N HN 0.800 nan 8.380 nan 0.000 0.550 119 I N 0.600 121.061 120.570 -0.183 0.000 2.208 119 I HA -0.214 3.957 4.170 0.002 0.000 0.245 119 I C 1.988 177.987 176.117 -0.197 0.000 1.097 119 I CA 1.811 63.033 61.300 -0.129 0.000 1.363 119 I CB -0.054 37.839 38.000 -0.178 0.000 1.051 119 I HN 0.242 nan 8.210 nan 0.000 0.413 120 E N 0.799 120.878 120.200 -0.202 0.000 2.058 120 E HA -0.225 4.126 4.350 0.002 0.000 0.194 120 E C 2.259 178.794 176.600 -0.108 0.000 0.997 120 E CA 1.540 57.843 56.400 -0.162 0.000 0.801 120 E CB -0.614 29.020 29.700 -0.110 0.000 0.746 120 E HN 0.644 nan 8.360 nan 0.000 0.450 121 A N 1.305 124.055 122.820 -0.118 0.000 1.898 121 A HA -0.139 4.182 4.320 0.002 0.000 0.216 121 A C 2.229 179.864 177.584 0.085 0.000 1.181 121 A CA 1.119 53.133 52.037 -0.038 0.000 0.620 121 A CB -0.536 18.375 19.000 -0.147 0.000 0.819 121 A HN 0.235 nan 8.150 nan 0.000 0.442 122 L N -0.230 121.057 121.223 0.106 0.000 2.131 122 L HA -0.058 4.283 4.340 0.002 0.000 0.210 122 L C 2.056 178.922 176.870 -0.008 0.000 1.092 122 L CA 1.507 56.428 54.840 0.135 0.000 0.759 122 L CB -0.529 41.639 42.059 0.183 0.000 0.903 122 L HN 0.377 nan 8.230 nan 0.000 0.435 123 L N -0.601 120.606 121.223 -0.026 0.000 2.265 123 L HA -0.163 4.178 4.340 0.002 0.000 0.215 123 L C 1.604 178.444 176.870 -0.050 0.000 1.117 123 L CA 0.827 55.639 54.840 -0.047 0.000 0.782 123 L CB -0.625 41.379 42.059 -0.092 0.000 0.914 123 L HN 0.272 nan 8.230 nan 0.000 0.441 124 D N -0.471 119.914 120.400 -0.026 0.000 2.355 124 D HA 0.018 4.659 4.640 0.002 0.000 0.218 124 D C 1.970 178.260 176.300 -0.017 0.000 1.004 124 D CA 0.794 54.786 54.000 -0.013 0.000 0.880 124 D CB 0.395 41.200 40.800 0.008 0.000 0.911 124 D HN 0.356 nan 8.370 nan 0.000 0.528 125 L N -0.283 120.918 121.223 -0.037 0.000 2.609 125 L HA 0.168 4.509 4.340 0.002 0.000 0.230 125 L C 0.561 177.385 176.870 -0.076 0.000 1.087 125 L CA -0.034 54.782 54.840 -0.041 0.000 0.874 125 L CB 0.672 42.696 42.059 -0.058 0.000 1.114 125 L HN -0.163 nan 8.230 nan 0.000 0.488 126 V N -5.013 114.796 119.914 -0.174 0.000 3.114 126 V HA 0.576 4.697 4.120 0.002 0.000 0.308 126 V C -0.522 175.391 176.094 -0.302 0.000 1.168 126 V CA -0.490 61.655 62.300 -0.259 0.000 1.015 126 V CB 1.791 33.332 31.823 -0.470 0.000 1.050 126 V HN -0.110 nan 8.190 nan 0.000 0.433 127 T N 3.164 117.530 114.554 -0.314 0.000 2.758 127 T HA 0.622 4.973 4.350 0.002 0.000 0.285 127 T C -0.569 174.043 174.700 -0.148 0.000 0.981 127 T CA 0.177 62.137 62.100 -0.233 0.000 0.965 127 T CB 0.356 69.012 68.868 -0.353 0.000 0.927 127 T HN 0.484 nan 8.240 nan 0.000 0.448 128 F N 2.220 122.184 119.950 0.023 0.000 2.429 128 F HA 0.416 4.944 4.527 0.002 0.000 0.348 128 F C 0.444 176.300 175.800 0.093 0.000 1.109 128 F CA -0.457 57.589 58.000 0.077 0.000 1.232 128 F CB 0.903 39.903 39.000 0.000 0.000 1.157 128 F HN 0.161 nan 8.300 nan 0.000 0.564 129 V N 2.860 122.965 119.914 0.320 0.000 2.376 129 V HA 0.483 4.604 4.120 0.002 0.000 0.287 129 V C 0.205 176.411 176.094 0.188 0.000 1.015 129 V CA -0.829 61.598 62.300 0.211 0.000 0.834 129 V CB 1.268 33.190 31.823 0.164 0.000 1.001 129 V HN 0.888 nan 8.190 nan 0.000 0.428 130 G N 3.602 112.492 108.800 0.150 0.000 2.338 130 G HA2 0.582 4.543 3.960 0.002 0.000 0.298 130 G HA3 0.582 4.543 3.960 0.002 0.000 0.298 130 G C -0.323 174.639 174.900 0.104 0.000 1.140 130 G CA -0.419 44.754 45.100 0.122 0.000 0.860 130 G HN 0.869 nan 8.290 nan 0.000 0.470 131 V N 0.260 120.233 119.914 0.099 0.000 2.539 131 V HA 0.923 5.044 4.120 0.002 0.000 0.292 131 V C 0.242 176.380 176.094 0.073 0.000 1.045 131 V CA -0.640 61.709 62.300 0.081 0.000 0.945 131 V CB 0.916 32.784 31.823 0.076 0.000 0.993 131 V HN 1.326 nan 8.190 nan 0.000 0.464 132 A N 4.196 127.045 122.820 0.049 0.000 2.572 132 A HA 0.776 5.097 4.320 0.002 0.000 0.295 132 A C -0.232 177.295 177.584 -0.094 0.000 1.072 132 A CA -1.244 50.800 52.037 0.012 0.000 0.691 132 A CB 1.489 20.564 19.000 0.126 0.000 1.291 132 A HN 0.942 nan 8.150 nan 0.000 0.404 133 R N 0.773 121.066 120.500 -0.345 0.000 2.738 133 R HA 0.357 4.698 4.340 0.002 0.000 0.268 133 R C -2.467 173.708 176.300 -0.208 0.000 1.062 133 R CA -1.348 54.531 56.100 -0.368 0.000 1.158 133 R CB -0.381 29.520 30.300 -0.664 0.000 1.046 133 R HN 0.364 nan 8.270 nan 0.000 0.493 134 P HA -0.070 nan 4.420 nan 0.000 0.262 134 P C 0.538 177.881 177.300 0.072 0.000 1.182 134 P CA 1.221 64.320 63.100 -0.001 0.000 0.761 134 P CB 0.430 32.131 31.700 0.000 0.000 0.795 135 G N 1.431 110.306 108.800 0.125 0.000 2.176 135 G HA2 -0.263 3.698 3.960 0.002 0.000 0.253 135 G HA3 -0.263 3.698 3.960 0.002 0.000 0.253 135 G C -0.268 174.820 174.900 0.314 0.000 0.979 135 G CA -0.443 44.767 45.100 0.183 0.000 0.641 135 G HN 0.512 nan 8.290 nan 0.000 0.530 136 Y N 0.125 120.437 120.300 0.019 0.000 2.320 136 Y HA 0.557 5.109 4.550 0.002 0.000 0.334 136 Y C 0.583 176.492 175.900 0.015 0.000 1.055 136 Y CA -0.893 57.218 58.100 0.018 0.000 1.143 136 Y CB 1.519 39.994 38.460 0.025 0.000 1.193 136 Y HN 0.036 nan 8.280 nan 0.000 0.477 137 K N 4.418 124.876 120.400 0.096 0.000 2.339 137 K HA 0.439 4.760 4.320 0.002 0.000 0.264 137 K C -1.471 175.149 176.600 0.033 0.000 0.986 137 K CA -0.327 55.994 56.287 0.057 0.000 0.866 137 K CB 0.638 33.150 32.500 0.019 0.000 1.103 137 K HN 0.605 nan 8.250 nan 0.000 0.441 138 L N 3.697 124.948 121.223 0.048 0.000 2.417 138 L HA 0.459 4.800 4.340 0.002 0.000 0.268 138 L C 0.330 177.192 176.870 -0.012 0.000 1.158 138 L CA -0.323 54.532 54.840 0.025 0.000 0.819 138 L CB 0.963 43.049 42.059 0.045 0.000 1.112 138 L HN 0.538 nan 8.230 nan 0.000 0.458 139 R N 1.289 121.763 120.500 -0.043 0.000 2.483 139 R HA 0.551 4.892 4.340 0.002 0.000 0.303 139 R C -1.156 175.081 176.300 -0.106 0.000 0.987 139 R CA -0.214 55.844 56.100 -0.069 0.000 0.881 139 R CB 1.752 32.004 30.300 -0.079 0.000 1.177 139 R HN 0.708 nan 8.270 nan 0.000 0.451 140 T N 2.923 117.407 114.554 -0.117 0.000 2.932 140 T HA 0.376 4.727 4.350 0.002 0.000 0.318 140 T C -2.027 172.541 174.700 -0.220 0.000 1.265 140 T CA -1.324 60.662 62.100 -0.191 0.000 1.036 140 T CB 1.595 70.371 68.868 -0.153 0.000 1.209 140 T HN 0.507 nan 8.240 nan 0.000 0.484 141 P HA 0.091 nan 4.420 nan 0.000 0.229 141 P C -0.027 177.137 177.300 -0.227 0.000 1.160 141 P CA 0.437 63.343 63.100 -0.324 0.000 0.777 141 P CB -0.021 31.419 31.700 -0.433 0.000 0.814 142 Y N 1.092 121.351 120.300 -0.068 0.000 2.301 142 Y HA 0.313 4.863 4.550 0.002 0.000 0.328 142 Y C -1.621 174.266 175.900 -0.022 0.000 1.242 142 Y CA -3.156 54.914 58.100 -0.050 0.000 1.323 142 Y CB -0.172 38.238 38.460 -0.084 0.000 1.266 142 Y HN -0.179 nan 8.280 nan 0.000 0.527 143 P HA 0.125 nan 4.420 nan 0.000 0.268 143 P C -0.782 176.594 177.300 0.127 0.000 1.541 143 P CA 0.194 63.362 63.100 0.112 0.000 1.093 143 P CB -0.393 31.359 31.700 0.087 0.000 1.551 144 I N -1.017 119.623 120.570 0.116 0.000 2.910 144 I HA 0.662 4.833 4.170 0.002 0.000 0.310 144 I C -0.591 175.591 176.117 0.109 0.000 1.043 144 I CA -0.816 60.568 61.300 0.140 0.000 1.053 144 I CB 2.403 40.493 38.000 0.150 0.000 1.242 144 I HN -0.127 nan 8.210 nan 0.000 0.452 145 T N 2.154 116.784 114.554 0.128 0.000 2.867 145 T HA 0.439 4.790 4.350 0.002 0.000 0.282 145 T C -0.184 174.578 174.700 0.102 0.000 1.000 145 T CA -0.272 61.892 62.100 0.108 0.000 1.042 145 T CB 1.425 70.370 68.868 0.128 0.000 0.973 145 T HN 0.700 nan 8.240 nan 0.000 0.465 146 T N 2.255 116.857 114.554 0.079 0.000 2.855 146 T HA 0.601 4.952 4.350 0.002 0.000 0.281 146 T C -0.649 174.091 174.700 0.067 0.000 1.007 146 T CA -0.528 61.617 62.100 0.075 0.000 1.009 146 T CB 1.237 70.145 68.868 0.066 0.000 0.983 146 T HN 0.324 nan 8.240 nan 0.000 0.455 147 V N 3.062 123.018 119.914 0.069 0.000 2.483 147 V HA 0.314 4.435 4.120 0.002 0.000 0.297 147 V C 0.043 176.171 176.094 0.057 0.000 1.027 147 V CA -0.935 61.401 62.300 0.060 0.000 0.855 147 V CB 1.781 33.642 31.823 0.063 0.000 0.995 147 V HN 0.856 nan 8.190 nan 0.000 0.424 148 E N 4.893 125.122 120.200 0.049 0.000 2.324 148 E HA 0.387 4.738 4.350 0.002 0.000 0.271 148 E C -0.875 175.749 176.600 0.040 0.000 1.028 148 E CA 0.025 56.448 56.400 0.037 0.000 0.890 148 E CB 1.038 30.757 29.700 0.032 0.000 1.004 148 E HN 0.455 nan 8.360 nan 0.000 0.431 149 I N 5.254 125.840 120.570 0.027 0.000 2.545 149 I HA 0.294 4.465 4.170 0.002 0.000 0.292 149 I C -2.082 174.050 176.117 0.026 0.000 1.040 149 I CA -2.401 58.926 61.300 0.045 0.000 1.068 149 I CB 1.845 39.882 38.000 0.062 0.000 1.251 149 I HN 0.291 nan 8.210 nan 0.000 0.424 150 P HA 0.070 nan 4.420 nan 0.000 0.270 150 P C -0.678 176.656 177.300 0.056 0.000 1.223 150 P CA -0.148 62.974 63.100 0.037 0.000 0.785 150 P CB 1.002 32.730 31.700 0.046 0.000 0.923 151 E N 1.053 121.278 120.200 0.042 0.000 2.146 151 E HA 0.306 4.657 4.350 0.002 0.000 0.282 151 E C -1.551 175.148 176.600 0.166 0.000 0.989 151 E CA -0.499 55.944 56.400 0.071 0.000 0.799 151 E CB 0.274 29.987 29.700 0.021 0.000 1.088 151 E HN 0.208 nan 8.360 nan 0.000 0.397 152 F N 3.975 123.931 119.950 0.011 0.000 2.716 152 F HA 0.437 4.965 4.527 0.002 0.000 0.354 152 F C -0.779 175.022 175.800 0.002 0.000 1.168 152 F CA -1.691 56.321 58.000 0.020 0.000 1.045 152 F CB 1.101 40.132 39.000 0.052 0.000 1.311 152 F HN 0.488 nan 8.300 nan 0.000 0.477 153 A N 5.859 128.834 122.820 0.258 0.000 3.063 153 A HA 0.484 4.805 4.320 0.002 0.000 0.263 153 A C -0.633 176.883 177.584 -0.113 0.000 1.736 153 A CA -0.039 52.023 52.037 0.041 0.000 1.408 153 A CB -0.709 18.326 19.000 0.058 0.000 1.108 153 A HN 0.559 nan 8.150 nan 0.000 0.621 154 V N 2.058 121.767 119.914 -0.341 0.000 2.513 154 V HA 0.809 4.930 4.120 0.002 0.000 0.299 154 V C -0.073 175.641 176.094 -0.634 0.000 1.035 154 V CA 0.256 62.227 62.300 -0.549 0.000 0.889 154 V CB 1.982 33.281 31.823 -0.874 0.000 0.988 154 V HN 0.928 nan 8.190 nan 0.000 0.440 155 S N 3.450 118.830 115.700 -0.533 0.000 2.595 155 S HA 0.461 4.932 4.470 0.002 0.000 0.281 155 S C 0.631 175.099 174.600 -0.219 0.000 1.117 155 S CA -0.034 57.965 58.200 -0.335 0.000 0.873 155 S CB 1.733 64.858 63.200 -0.124 0.000 1.108 155 S HN 0.697 nan 8.310 nan 0.000 0.477 156 S N 1.419 117.177 115.700 0.095 0.000 2.382 156 S HA -0.116 4.355 4.470 0.002 0.000 0.228 156 S C 2.035 176.609 174.600 -0.044 0.000 1.027 156 S CA 1.546 59.813 58.200 0.112 0.000 0.991 156 S CB -0.605 62.701 63.200 0.176 0.000 0.823 156 S HN 0.825 nan 8.310 nan 0.000 0.469 157 S N 1.465 117.142 115.700 -0.039 0.000 2.370 157 S HA -0.085 4.386 4.470 0.002 0.000 0.226 157 S C 1.821 176.375 174.600 -0.077 0.000 1.033 157 S CA 1.271 59.437 58.200 -0.057 0.000 1.011 157 S CB -0.465 62.714 63.200 -0.034 0.000 0.852 157 S HN 0.542 nan 8.310 nan 0.000 0.457 158 L N 0.763 121.930 121.223 -0.093 0.000 2.056 158 L HA 0.014 4.355 4.340 0.002 0.000 0.207 158 L C 2.263 179.063 176.870 -0.117 0.000 1.078 158 L CA 1.404 56.183 54.840 -0.102 0.000 0.749 158 L CB -0.313 41.673 42.059 -0.122 0.000 0.901 158 L HN 0.381 nan 8.230 nan 0.000 0.433 159 L N -0.521 120.625 121.223 -0.128 0.000 2.017 159 L HA -0.199 4.142 4.340 0.002 0.000 0.208 159 L C 2.839 179.674 176.870 -0.058 0.000 1.073 159 L CA 1.305 56.082 54.840 -0.105 0.000 0.745 159 L CB -0.691 41.364 42.059 -0.006 0.000 0.894 159 L HN 0.251 nan 8.230 nan 0.000 0.432 160 R N -0.013 120.387 120.500 -0.167 0.000 2.105 160 R HA -0.218 4.123 4.340 0.002 0.000 0.239 160 R C 2.243 178.541 176.300 -0.003 0.000 1.135 160 R CA 1.559 57.518 56.100 -0.234 0.000 0.967 160 R CB -0.223 29.841 30.300 -0.393 0.000 0.861 160 R HN 0.247 nan 8.270 nan 0.000 0.442 161 E N 0.599 120.780 120.200 -0.032 0.000 2.107 161 E HA -0.094 4.257 4.350 0.002 0.000 0.191 161 E C 1.888 178.478 176.600 -0.016 0.000 0.982 161 E CA 1.127 57.524 56.400 -0.006 0.000 0.809 161 E CB 0.120 29.807 29.700 -0.022 0.000 0.756 161 E HN 0.168 nan 8.360 nan 0.000 0.459 162 R N -0.964 119.487 120.500 -0.081 0.000 2.083 162 R HA -0.161 4.180 4.340 0.002 0.000 0.237 162 R C 2.245 178.466 176.300 -0.132 0.000 1.137 162 R CA 1.710 57.720 56.100 -0.150 0.000 0.951 162 R CB -0.510 29.627 30.300 -0.272 0.000 0.851 162 R HN 0.340 nan 8.270 nan 0.000 0.434 163 Y N 0.768 121.085 120.300 0.028 0.000 2.224 163 Y HA -0.203 4.348 4.550 0.002 0.000 0.289 163 Y C 2.558 178.501 175.900 0.073 0.000 1.146 163 Y CA 1.157 59.301 58.100 0.075 0.000 1.182 163 Y CB -0.051 38.509 38.460 0.167 0.000 0.983 163 Y HN 0.017 nan 8.280 nan 0.000 0.524 164 K N 0.932 121.453 120.400 0.201 0.000 2.147 164 K HA -0.208 4.113 4.320 0.002 0.000 0.205 164 K C 1.107 177.756 176.600 0.082 0.000 1.049 164 K CA 1.732 58.098 56.287 0.133 0.000 0.936 164 K CB -0.086 32.474 32.500 0.100 0.000 0.722 164 K HN 0.411 nan 8.250 nan 0.000 0.446 165 E N 0.329 120.561 120.200 0.053 0.000 2.489 165 E HA 0.002 4.353 4.350 0.002 0.000 0.193 165 E C -0.516 176.100 176.600 0.027 0.000 1.057 165 E CA 0.020 56.436 56.400 0.027 0.000 0.866 165 E CB 0.311 30.013 29.700 0.003 0.000 0.916 165 E HN 0.185 nan 8.360 nan 0.000 0.500 166 K N 0.869 121.300 120.400 0.052 0.000 3.117 166 K HA -0.197 4.124 4.320 0.002 0.000 0.269 166 K C -0.634 175.976 176.600 0.017 0.000 1.098 166 K CA 0.692 57.014 56.287 0.059 0.000 0.785 166 K CB -1.429 31.101 32.500 0.050 0.000 1.242 166 K HN 0.113 nan 8.250 nan 0.000 0.491 167 K N 0.896 121.274 120.400 -0.036 0.000 2.118 167 K HA 0.216 4.537 4.320 0.002 0.000 0.267 167 K C 0.552 177.060 176.600 -0.154 0.000 0.991 167 K CA -0.425 55.815 56.287 -0.078 0.000 0.916 167 K CB 1.427 33.873 32.500 -0.091 0.000 1.041 167 K HN 0.031 nan 8.250 nan 0.000 0.455 168 T N -0.050 114.442 114.554 -0.103 0.000 2.900 168 T HA 0.030 4.381 4.350 0.002 0.000 0.307 168 T C 0.226 174.798 174.700 -0.214 0.000 1.065 168 T CA -0.284 61.746 62.100 -0.116 0.000 1.105 168 T CB 0.163 69.002 68.868 -0.049 0.000 0.979 168 T HN 0.661 nan 8.240 nan 0.000 0.544 169 C N 4.487 123.649 119.300 -0.230 0.000 2.849 169 C HA 0.415 4.876 4.460 0.002 0.000 0.271 169 C C 0.769 175.713 174.990 -0.076 0.000 1.519 169 C CA -0.751 58.151 59.018 -0.195 0.000 1.783 169 C CB -1.502 26.052 27.740 -0.309 0.000 2.869 169 C HN 0.875 nan 8.230 nan 0.000 0.527 170 K N 0.587 120.921 120.400 -0.111 0.000 2.561 170 K HA -0.006 4.315 4.320 0.002 0.000 0.280 170 K C 0.148 176.663 176.600 -0.143 0.000 0.975 170 K CA 0.914 57.037 56.287 -0.274 0.000 1.024 170 K CB 0.163 32.350 32.500 -0.521 0.000 0.883 170 K HN 0.501 nan 8.250 nan 0.000 0.496 171 Y N 0.091 120.493 120.300 0.170 0.000 4.929 171 Y HA -0.264 4.287 4.550 0.002 0.000 0.252 171 Y C 0.476 176.638 175.900 0.437 0.000 0.950 171 Y CA 0.724 59.012 58.100 0.312 0.000 1.935 171 Y CB -1.941 36.654 38.460 0.225 0.000 1.440 171 Y HN 0.585 nan 8.280 nan 0.000 0.567 172 L N -0.504 120.862 121.223 0.238 0.000 2.781 172 L HA 0.403 4.744 4.340 0.002 0.000 0.245 172 L C 0.464 177.106 176.870 -0.380 0.000 1.118 172 L CA 0.406 55.286 54.840 0.067 0.000 0.918 172 L CB 0.756 42.793 42.059 -0.037 0.000 1.246 172 L HN 0.217 nan 8.230 nan 0.000 0.526 173 L N -5.571 115.194 121.223 -0.764 0.000 2.869 173 L HA 0.635 4.976 4.340 0.002 0.000 0.265 173 L C -3.011 173.420 176.870 -0.732 0.000 1.011 173 L CA -1.909 52.352 54.840 -0.964 0.000 0.913 173 L CB 1.187 43.100 42.059 -0.244 0.000 1.490 173 L HN -0.338 nan 8.230 nan 0.000 0.410 174 P HA 0.072 nan 4.420 nan 0.000 0.266 174 P C 0.149 177.436 177.300 -0.022 0.000 1.195 174 P CA 0.126 63.198 63.100 -0.047 0.000 0.768 174 P CB 0.866 32.585 31.700 0.032 0.000 0.838 175 E N 4.086 124.303 120.200 0.029 0.000 2.114 175 E HA -0.279 4.072 4.350 0.002 0.000 0.199 175 E C 1.239 177.852 176.600 0.022 0.000 1.008 175 E CA 1.996 58.407 56.400 0.018 0.000 0.810 175 E CB -0.406 29.310 29.700 0.027 0.000 0.739 175 E HN 0.318 nan 8.360 nan 0.000 0.456 176 K N -0.436 119.977 120.400 0.020 0.000 2.147 176 K HA -0.089 4.232 4.320 0.002 0.000 0.205 176 K C 2.133 178.752 176.600 0.032 0.000 1.049 176 K CA 1.351 57.649 56.287 0.020 0.000 0.936 176 K CB -0.056 32.443 32.500 -0.001 0.000 0.722 176 K HN 0.088 nan 8.250 nan 0.000 0.446 177 V N 1.798 121.722 119.914 0.016 0.000 2.379 177 V HA -0.234 3.887 4.120 0.002 0.000 0.245 177 V C 2.179 178.319 176.094 0.076 0.000 1.044 177 V CA 1.557 63.878 62.300 0.034 0.000 1.036 177 V CB -0.501 31.327 31.823 0.008 0.000 0.664 177 V HN 0.342 nan 8.190 nan 0.000 0.453 178 Q N -0.217 119.626 119.800 0.072 0.000 2.061 178 Q HA -0.181 4.160 4.340 0.002 0.000 0.204 178 Q C 2.367 178.401 176.000 0.057 0.000 0.984 178 Q CA 1.909 57.779 55.803 0.112 0.000 0.846 178 Q CB -0.501 28.320 28.738 0.139 0.000 0.902 178 Q HN 0.520 nan 8.270 nan 0.000 0.421 179 V N 0.290 120.237 119.914 0.055 0.000 2.295 179 V HA -0.290 3.831 4.120 0.002 0.000 0.246 179 V C 1.982 178.087 176.094 0.019 0.000 1.049 179 V CA 1.980 64.300 62.300 0.034 0.000 1.024 179 V CB -0.701 31.144 31.823 0.036 0.000 0.648 179 V HN 0.368 nan 8.190 nan 0.000 0.447 180 Y N 0.520 120.781 120.300 -0.065 0.000 2.128 180 Y HA -0.273 4.278 4.550 0.002 0.000 0.284 180 Y C 2.255 178.076 175.900 -0.131 0.000 1.154 180 Y CA 1.941 59.990 58.100 -0.085 0.000 1.149 180 Y CB -0.254 38.159 38.460 -0.078 0.000 0.976 180 Y HN 0.183 nan 8.280 nan 0.000 0.505 181 I N 0.115 120.635 120.570 -0.084 0.000 2.163 181 I HA -0.324 3.847 4.170 0.002 0.000 0.243 181 I C 2.289 178.193 176.117 -0.356 0.000 1.085 181 I CA 1.953 63.074 61.300 -0.298 0.000 1.347 181 I CB -0.432 37.289 38.000 -0.465 0.000 1.044 181 I HN 0.295 nan 8.210 nan 0.000 0.408 182 E N 0.444 120.499 120.200 -0.242 0.000 2.051 182 E HA -0.201 4.150 4.350 0.002 0.000 0.192 182 E C 2.367 178.883 176.600 -0.140 0.000 0.991 182 E CA 1.013 57.336 56.400 -0.128 0.000 0.799 182 E CB -0.062 29.637 29.700 -0.001 0.000 0.748 182 E HN 0.388 nan 8.360 nan 0.000 0.449 183 R N 0.582 120.982 120.500 -0.166 0.000 2.096 183 R HA -0.044 4.297 4.340 0.002 0.000 0.235 183 R C 1.831 177.991 176.300 -0.234 0.000 1.127 183 R CA 1.077 57.073 56.100 -0.173 0.000 0.968 183 R CB -0.181 30.019 30.300 -0.167 0.000 0.861 183 R HN 0.186 nan 8.270 nan 0.000 0.440 184 N N -0.273 118.208 118.700 -0.365 0.000 2.412 184 N HA -0.019 4.722 4.740 0.002 0.000 0.184 184 N C 0.689 176.028 175.510 -0.285 0.000 1.101 184 N CA 0.851 53.668 53.050 -0.389 0.000 0.881 184 N CB 0.846 38.944 38.487 -0.648 0.000 0.969 184 N HN 0.363 nan 8.380 nan 0.000 0.459 185 G N 1.782 110.434 108.800 -0.247 0.000 2.198 185 G HA2 -0.261 3.700 3.960 0.002 0.000 0.260 185 G HA3 -0.261 3.700 3.960 0.002 0.000 0.260 185 G C 0.936 175.697 174.900 -0.231 0.000 1.025 185 G CA 0.132 45.124 45.100 -0.180 0.000 0.769 185 G HN 0.296 nan 8.290 nan 0.000 0.507 186 L N -2.093 118.900 121.223 -0.384 0.000 2.081 186 L HA -0.100 4.241 4.340 0.002 0.000 0.212 186 L C 1.987 178.475 176.870 -0.635 0.000 1.080 186 L CA 1.626 56.100 54.840 -0.609 0.000 0.754 186 L CB -0.228 41.259 42.059 -0.954 0.000 0.893 186 L HN 0.445 nan 8.230 nan 0.000 0.433 187 Y N -1.513 118.756 120.300 -0.051 0.000 2.696 187 Y HA 0.150 4.701 4.550 0.002 0.000 0.260 187 Y C 1.740 177.667 175.900 0.045 0.000 1.165 187 Y CA -0.619 57.494 58.100 0.021 0.000 1.189 187 Y CB -0.199 38.309 38.460 0.078 0.000 1.180 187 Y HN 0.106 nan 8.280 nan 0.000 0.538 188 E N 0.039 120.291 120.200 0.087 0.000 2.274 188 E HA 0.007 4.358 4.350 0.002 0.000 0.194 188 E C 0.455 177.096 176.600 0.068 0.000 0.996 188 E CA 0.999 57.444 56.400 0.075 0.000 0.840 188 E CB 0.221 29.935 29.700 0.023 0.000 0.772 188 E HN 0.233 nan 8.360 nan 0.000 0.491 189 S N 0.000 115.737 115.700 0.062 0.000 2.498 189 S HA 0.000 4.471 4.470 0.002 0.000 0.327 189 S CA 0.000 58.236 58.200 0.060 0.000 1.107 189 S CB 0.000 63.236 63.200 0.061 0.000 0.593 189 S HN 0.000 nan 8.310 nan 0.000 0.517