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 3lul_1_A DATA FIRST_RESID 2 DATA SEQUENCE PTRVIEDKXX XTPSFGIDDR IFLGEGLFET IRVNSSKPSF AYXHWERLGN DATA SEQUENCE SARQLGIPFE ISFDDWFEHL IQKIQKDNLY HGGIKAILSG GPASRGLAER DATA SEQUENCE GQVSQLIFQT FNYSIQKHPV RLISINWLRD KANPLYQLXS VNYLEAIIAQ DATA SEQUENCE RQAIAVGADD ALFFNTENHV TETTCANLFL IENNILYTPR VEDGILPGIT DATA SEQUENCE RARLISHCQQ HKXSVQEISL TKKRIEDADA VFLTNSLQGI RRVLSLDNII DATA SEQUENCE FEVNHPIIDK LIFLLNQDE 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.329 177.300 0.048 0.000 1.155 2 P CA 0.000 63.123 63.100 0.038 0.000 0.800 2 P CB 0.000 31.721 31.700 0.035 0.000 0.726 3 T N 1.135 115.717 114.554 0.046 0.000 2.890 3 T HA 0.486 4.836 4.350 0.001 0.000 0.295 3 T C -0.750 173.982 174.700 0.053 0.000 0.993 3 T CA -0.466 61.669 62.100 0.058 0.000 0.979 3 T CB 2.353 71.248 68.868 0.046 0.000 0.967 3 T HN 0.166 nan 8.240 nan 0.000 0.441 4 R N 2.947 123.483 120.500 0.060 0.000 2.387 4 R HA 0.610 4.950 4.340 0.001 0.000 0.314 4 R C -0.994 175.331 176.300 0.040 0.000 0.958 4 R CA -0.547 55.584 56.100 0.051 0.000 0.846 4 R CB 0.954 31.284 30.300 0.050 0.000 1.147 4 R HN 0.433 nan 8.270 nan 0.000 0.447 5 V N 6.893 126.822 119.914 0.024 0.000 2.455 5 V HA 0.190 4.310 4.120 0.001 0.000 0.273 5 V C 0.560 176.664 176.094 0.017 0.000 1.045 5 V CA -0.229 62.069 62.300 -0.003 0.000 0.976 5 V CB 0.996 32.758 31.823 -0.101 0.000 0.993 5 V HN 0.652 nan 8.190 nan 0.000 0.475 6 I N 5.656 126.214 120.570 -0.019 0.000 2.337 6 I HA 0.314 4.484 4.170 0.001 0.000 0.291 6 I C 0.562 176.674 176.117 -0.009 0.000 1.046 6 I CA -0.193 61.083 61.300 -0.041 0.000 1.324 6 I CB 0.422 38.340 38.000 -0.136 0.000 1.409 6 I HN 0.588 nan 8.210 nan 0.000 0.494 7 E N 4.537 124.748 120.200 0.019 0.000 2.254 7 E HA 0.293 4.643 4.350 0.001 0.000 0.261 7 E C -0.898 175.709 176.600 0.012 0.000 1.051 7 E CA -0.878 55.547 56.400 0.042 0.000 0.902 7 E CB 0.984 30.719 29.700 0.058 0.000 1.168 7 E HN 0.402 nan 8.360 nan 0.000 0.423 8 D N 0.513 120.923 120.400 0.016 0.000 2.423 8 D HA 0.385 5.025 4.640 0.001 0.000 0.238 8 D C 0.340 176.641 176.300 0.002 0.000 1.142 8 D CA 0.576 54.578 54.000 0.004 0.000 0.884 8 D CB 0.491 41.295 40.800 0.006 0.000 1.199 8 D HN 0.511 nan 8.370 nan 0.000 0.438 14 P HA 0.818 nan 4.420 nan 0.000 0.279 14 P C -0.726 176.484 177.300 -0.150 0.000 1.252 14 P CA -0.501 62.542 63.100 -0.095 0.000 0.811 14 P CB 1.357 32.985 31.700 -0.119 0.000 1.035 15 S N -0.687 114.903 115.700 -0.183 0.000 2.752 15 S HA 0.691 5.161 4.470 0.001 0.000 0.284 15 S C -1.536 172.890 174.600 -0.289 0.000 1.189 15 S CA -0.650 57.402 58.200 -0.247 0.000 0.835 15 S CB 0.207 63.400 63.200 -0.012 0.000 1.192 15 S HN 0.192 nan 8.310 nan 0.000 0.506 16 F N 1.565 121.561 119.950 0.076 0.000 2.399 16 F HA 0.588 5.116 4.527 0.000 0.000 0.334 16 F C 1.293 177.211 175.800 0.198 0.000 1.097 16 F CA -0.156 57.891 58.000 0.079 0.000 1.076 16 F CB 0.841 39.812 39.000 -0.049 0.000 1.162 16 F HN 0.641 nan 8.300 nan 0.000 0.495 17 G N 1.489 110.491 108.800 0.336 0.000 2.572 17 G HA2 0.250 4.210 3.960 0.001 0.000 0.261 17 G HA3 0.250 4.210 3.960 0.001 0.000 0.261 17 G C 0.657 175.780 174.900 0.372 0.000 1.197 17 G CA -0.368 44.894 45.100 0.269 0.000 0.870 17 G HN 0.717 nan 8.290 nan 0.000 0.548 18 I N -0.286 120.402 120.570 0.197 0.000 2.614 18 I HA -0.044 4.126 4.170 0.001 0.000 0.258 18 I C 1.514 177.734 176.117 0.172 0.000 1.189 18 I CA 0.836 62.188 61.300 0.086 0.000 1.462 18 I CB 0.020 37.984 38.000 -0.060 0.000 1.092 18 I HN 0.363 nan 8.210 nan 0.000 0.442 19 D N 0.415 120.910 120.400 0.158 0.000 2.349 19 D HA -0.054 4.586 4.640 0.001 0.000 0.224 19 D C 0.582 176.970 176.300 0.148 0.000 1.029 19 D CA 0.316 54.393 54.000 0.128 0.000 0.879 19 D CB -0.418 40.432 40.800 0.083 0.000 0.906 19 D HN 0.371 nan 8.370 nan 0.000 0.528 20 D N 0.593 121.121 120.400 0.214 0.000 2.389 20 D HA 0.042 4.682 4.640 0.001 0.000 0.247 20 D C 1.029 177.337 176.300 0.014 0.000 1.128 20 D CA -0.159 53.896 54.000 0.092 0.000 0.884 20 D CB 0.865 41.700 40.800 0.059 0.000 1.194 20 D HN -0.038 nan 8.370 nan 0.000 0.441 21 R N 3.009 123.476 120.500 -0.055 0.000 2.316 21 R HA -0.009 4.331 4.340 0.001 0.000 0.202 21 R C 1.965 178.158 176.300 -0.178 0.000 1.029 21 R CA 0.018 56.075 56.100 -0.072 0.000 1.018 21 R CB -0.002 30.262 30.300 -0.059 0.000 0.888 21 R HN 0.570 nan 8.270 nan 0.000 0.471 22 I N 0.405 120.751 120.570 -0.373 0.000 2.423 22 I HA -0.271 3.899 4.170 0.001 0.000 0.254 22 I C 0.823 176.644 176.117 -0.494 0.000 1.151 22 I CA 1.302 62.267 61.300 -0.559 0.000 1.421 22 I CB 0.091 37.513 38.000 -0.964 0.000 1.079 22 I HN 0.059 nan 8.210 nan 0.000 0.431 23 F N 0.200 120.088 119.950 -0.103 0.000 2.748 23 F HA 0.023 4.550 4.527 0.000 0.000 0.299 23 F C 1.647 177.417 175.800 -0.049 0.000 1.154 23 F CA 0.651 58.614 58.000 -0.062 0.000 1.446 23 F CB -0.444 38.535 39.000 -0.035 0.000 1.112 23 F HN 0.026 nan 8.300 nan 0.000 0.584 24 L N -1.052 120.201 121.223 0.050 0.000 2.607 24 L HA 0.356 4.696 4.340 0.001 0.000 0.228 24 L C 1.723 178.577 176.870 -0.026 0.000 1.123 24 L CA 0.574 55.422 54.840 0.014 0.000 0.890 24 L CB -0.321 41.738 42.059 0.000 0.000 1.103 24 L HN 0.289 nan 8.230 nan 0.000 0.468 25 G N 0.502 109.265 108.800 -0.061 0.000 2.176 25 G HA2 -0.285 3.675 3.960 0.001 0.000 0.232 25 G HA3 -0.285 3.675 3.960 0.001 0.000 0.232 25 G C 0.229 175.068 174.900 -0.100 0.000 0.986 25 G CA -0.122 44.934 45.100 -0.072 0.000 0.643 25 G HN 0.417 nan 8.290 nan 0.000 0.522 26 E N 0.817 120.942 120.200 -0.125 0.000 1.892 26 E HA 0.502 4.852 4.350 0.001 0.000 0.271 26 E C 0.600 177.089 176.600 -0.185 0.000 1.146 26 E CA 0.381 56.703 56.400 -0.131 0.000 1.096 26 E CB -0.491 29.145 29.700 -0.106 0.000 1.155 26 E HN 0.669 nan 8.360 nan 0.000 0.458 27 G N 2.630 111.329 108.800 -0.168 0.000 2.742 27 G HA2 0.512 4.473 3.960 0.001 0.000 0.296 27 G HA3 0.512 4.473 3.960 0.001 0.000 0.296 27 G C -1.357 173.482 174.900 -0.101 0.000 1.436 27 G CA -0.647 44.339 45.100 -0.190 0.000 0.928 27 G HN 0.285 nan 8.290 nan 0.000 0.520 28 L N 0.507 121.679 121.223 -0.085 0.000 2.333 28 L HA 0.829 5.170 4.340 0.001 0.000 0.263 28 L C -0.644 176.256 176.870 0.050 0.000 1.014 28 L CA -1.101 53.705 54.840 -0.056 0.000 0.820 28 L CB 2.347 44.311 42.059 -0.157 0.000 1.352 28 L HN 0.708 nan 8.230 nan 0.000 0.421 29 F N -1.032 118.848 119.950 -0.116 0.000 2.626 29 F HA 0.781 5.308 4.527 0.000 0.000 0.311 29 F C -1.104 174.699 175.800 0.005 0.000 1.088 29 F CA -0.671 57.290 58.000 -0.065 0.000 0.949 29 F CB 1.702 40.639 39.000 -0.104 0.000 1.322 29 F HN 0.230 nan 8.300 nan 0.000 0.461 30 E N 0.992 121.291 120.200 0.165 0.000 2.293 30 E HA 0.403 4.754 4.350 0.001 0.000 0.270 30 E C -1.444 175.333 176.600 0.294 0.000 0.879 30 E CA -0.796 55.701 56.400 0.161 0.000 0.756 30 E CB 2.394 32.293 29.700 0.332 0.000 1.208 30 E HN 0.734 nan 8.360 nan 0.000 0.428 31 T N 2.843 117.542 114.554 0.241 0.000 2.791 31 T HA 0.563 4.913 4.350 0.001 0.000 0.288 31 T C 0.176 174.887 174.700 0.017 0.000 0.999 31 T CA -0.394 61.848 62.100 0.236 0.000 0.952 31 T CB 0.186 69.249 68.868 0.326 0.000 0.938 31 T HN 0.221 nan 8.240 nan 0.000 0.444 32 I N 2.805 123.333 120.570 -0.070 0.000 2.362 32 I HA 0.457 4.628 4.170 0.001 0.000 0.289 32 I C 0.482 176.594 176.117 -0.008 0.000 0.994 32 I CA -0.937 60.238 61.300 -0.208 0.000 1.158 32 I CB 1.605 39.472 38.000 -0.221 0.000 1.315 32 I HN 0.338 nan 8.210 nan 0.000 0.451 33 R N 5.168 125.733 120.500 0.108 0.000 2.490 33 R HA 0.560 4.901 4.340 0.001 0.000 0.280 33 R C -1.307 175.041 176.300 0.081 0.000 1.077 33 R CA -0.257 55.923 56.100 0.133 0.000 1.065 33 R CB 0.975 31.410 30.300 0.226 0.000 1.003 33 R HN 0.481 nan 8.270 nan 0.000 0.470 34 V N 4.167 124.110 119.914 0.049 0.000 2.487 34 V HA 0.329 4.449 4.120 0.001 0.000 0.298 34 V C -0.950 175.157 176.094 0.021 0.000 1.028 34 V CA -0.831 61.459 62.300 -0.016 0.000 0.860 34 V CB 1.900 33.667 31.823 -0.094 0.000 0.991 34 V HN 0.908 nan 8.190 nan 0.000 0.427 35 N N 2.087 120.776 118.700 -0.018 0.000 2.448 35 N HA 0.431 5.172 4.740 0.001 0.000 0.279 35 N C -0.065 175.319 175.510 -0.211 0.000 1.025 35 N CA -0.571 52.500 53.050 0.035 0.000 0.898 35 N CB 1.710 40.223 38.487 0.043 0.000 1.303 35 N HN 0.640 nan 8.380 nan 0.000 0.495 36 S N 1.033 116.352 115.700 -0.636 0.000 3.614 36 S HA -0.232 4.238 4.470 0.001 0.000 0.360 36 S C 0.423 174.556 174.600 -0.778 0.000 1.023 36 S CA 1.085 58.532 58.200 -1.255 0.000 1.114 36 S CB -1.466 61.417 63.200 -0.528 0.000 0.907 36 S HN 0.850 nan 8.310 nan 0.000 0.470 37 S N -2.009 113.330 115.700 -0.600 0.000 2.857 37 S HA -0.189 4.281 4.470 0.001 0.000 0.268 37 S C 0.044 174.525 174.600 -0.198 0.000 1.297 37 S CA 1.728 59.758 58.200 -0.283 0.000 1.280 37 S CB -0.736 62.372 63.200 -0.154 0.000 1.562 37 S HN 0.817 nan 8.310 nan 0.000 0.661 38 K N 2.087 122.380 120.400 -0.177 0.000 2.274 38 K HA 0.444 4.764 4.320 0.001 0.000 0.262 38 K C -2.778 173.772 176.600 -0.082 0.000 0.961 38 K CA -2.247 53.977 56.287 -0.105 0.000 0.833 38 K CB 1.400 33.866 32.500 -0.056 0.000 1.102 38 K HN 0.039 nan 8.250 nan 0.000 0.436 39 P HA 0.035 nan 4.420 nan 0.000 0.271 39 P C -0.842 176.496 177.300 0.062 0.000 1.216 39 P CA -0.313 62.772 63.100 -0.026 0.000 0.776 39 P CB 0.980 32.628 31.700 -0.086 0.000 0.881 40 S N 2.518 118.275 115.700 0.095 0.000 2.480 40 S HA 0.431 4.901 4.470 0.001 0.000 0.286 40 S C -0.196 174.547 174.600 0.239 0.000 1.180 40 S CA -0.298 57.910 58.200 0.014 0.000 1.075 40 S CB -0.415 62.858 63.200 0.122 0.000 0.996 40 S HN 0.379 nan 8.310 nan 0.000 0.487 41 F N -0.124 120.024 119.950 0.330 0.000 3.067 41 F HA -0.304 4.224 4.527 0.000 0.000 0.279 41 F C 1.591 177.729 175.800 0.564 0.000 0.945 41 F CA 0.302 58.517 58.000 0.359 0.000 0.948 41 F CB -2.213 36.925 39.000 0.229 0.000 0.898 41 F HN 0.717 nan 8.300 nan 0.000 0.746 42 A N -1.099 122.143 122.820 0.703 0.000 1.940 42 A HA -0.122 4.198 4.320 0.001 0.000 0.219 42 A C 1.204 179.433 177.584 1.074 0.000 1.176 42 A CA 1.378 53.992 52.037 0.963 0.000 0.631 42 A CB -0.453 19.161 19.000 1.024 0.000 0.814 42 A HN 0.572 nan 8.150 nan 0.000 0.446 46 W N 3.593 124.780 121.300 -0.189 0.000 2.358 46 W HA -0.087 4.573 4.660 0.001 0.000 0.303 46 W C 2.365 178.602 176.519 -0.470 0.000 1.208 46 W CA 2.571 59.448 57.345 -0.781 0.000 1.274 46 W CB 0.011 28.967 29.460 -0.840 0.000 1.138 46 W HN 0.299 nan 8.180 nan 0.000 0.515 47 E N 0.277 120.262 120.200 -0.357 0.000 2.051 47 E HA -0.308 4.042 4.350 0.001 0.000 0.192 47 E C 2.376 178.716 176.600 -0.433 0.000 0.991 47 E CA 1.674 57.768 56.400 -0.510 0.000 0.799 47 E CB -0.419 29.107 29.700 -0.289 0.000 0.748 47 E HN 0.300 nan 8.360 nan 0.000 0.449 48 R N 0.102 120.424 120.500 -0.297 0.000 2.073 48 R HA -0.168 4.173 4.340 0.001 0.000 0.234 48 R C 2.581 178.663 176.300 -0.363 0.000 1.134 48 R CA 1.412 57.353 56.100 -0.265 0.000 0.952 48 R CB -0.405 29.790 30.300 -0.175 0.000 0.850 48 R HN 0.279 nan 8.270 nan 0.000 0.433 49 L N 0.569 121.524 121.223 -0.447 0.000 2.042 49 L HA -0.043 4.297 4.340 0.001 0.000 0.210 49 L C 2.136 178.486 176.870 -0.866 0.000 1.076 49 L CA 2.433 56.900 54.840 -0.622 0.000 0.749 49 L CB -1.128 40.511 42.059 -0.700 0.000 0.893 49 L HN 0.336 nan 8.230 nan 0.000 0.432 50 G N -0.923 107.297 108.800 -0.967 0.000 2.418 50 G HA2 -0.303 3.658 3.960 0.001 0.000 0.217 50 G HA3 -0.303 3.658 3.960 0.001 0.000 0.217 50 G C 1.448 176.080 174.900 -0.447 0.000 1.158 50 G CA 0.794 45.446 45.100 -0.748 0.000 0.771 50 G HN 0.458 nan 8.290 nan 0.000 0.545 51 N N 1.008 119.469 118.700 -0.398 0.000 2.069 51 N HA -0.085 4.656 4.740 0.001 0.000 0.191 51 N C 2.571 177.943 175.510 -0.230 0.000 1.031 51 N CA 1.427 54.320 53.050 -0.262 0.000 0.852 51 N CB -0.542 37.812 38.487 -0.221 0.000 1.018 51 N HN 0.221 nan 8.380 nan 0.000 0.423 52 S N 0.773 116.314 115.700 -0.265 0.000 2.368 52 S HA -0.054 4.416 4.470 0.001 0.000 0.225 52 S C 2.086 176.553 174.600 -0.220 0.000 1.030 52 S CA 1.110 59.174 58.200 -0.227 0.000 0.999 52 S CB -0.348 62.710 63.200 -0.238 0.000 0.844 52 S HN 0.515 nan 8.310 nan 0.000 0.459 53 A N 1.860 124.507 122.820 -0.289 0.000 1.902 53 A HA -0.107 4.213 4.320 0.001 0.000 0.217 53 A C 2.156 179.658 177.584 -0.136 0.000 1.181 53 A CA 1.275 53.177 52.037 -0.225 0.000 0.623 53 A CB -0.476 18.354 19.000 -0.283 0.000 0.818 53 A HN 0.378 nan 8.150 nan 0.000 0.443 54 R N -0.962 119.454 120.500 -0.139 0.000 2.081 54 R HA -0.187 4.153 4.340 0.001 0.000 0.235 54 R C 2.561 178.811 176.300 -0.083 0.000 1.131 54 R CA 1.675 57.721 56.100 -0.091 0.000 0.960 54 R CB -0.342 29.901 30.300 -0.094 0.000 0.856 54 R HN 0.780 nan 8.270 nan 0.000 0.436 55 Q N 0.690 120.430 119.800 -0.101 0.000 2.135 55 Q HA -0.148 4.192 4.340 0.001 0.000 0.204 55 Q C 1.624 177.578 176.000 -0.076 0.000 0.981 55 Q CA 1.315 57.066 55.803 -0.085 0.000 0.856 55 Q CB 0.066 28.748 28.738 -0.094 0.000 0.902 55 Q HN 0.361 nan 8.270 nan 0.000 0.425 56 L N -0.943 120.228 121.223 -0.086 0.000 2.592 56 L HA 0.210 4.550 4.340 0.001 0.000 0.227 56 L C 1.168 178.002 176.870 -0.059 0.000 1.127 56 L CA 0.334 55.128 54.840 -0.075 0.000 0.884 56 L CB 0.110 42.116 42.059 -0.089 0.000 1.065 56 L HN 0.483 nan 8.230 nan 0.000 0.457 57 G N 1.339 110.108 108.800 -0.052 0.000 2.187 57 G HA2 -0.310 3.650 3.960 0.001 0.000 0.261 57 G HA3 -0.310 3.650 3.960 0.001 0.000 0.261 57 G C 0.268 175.153 174.900 -0.026 0.000 1.000 57 G CA 0.076 45.156 45.100 -0.034 0.000 0.718 57 G HN 0.360 nan 8.290 nan 0.000 0.519 58 I N 1.571 122.120 120.570 -0.035 0.000 2.416 58 I HA 0.238 4.408 4.170 0.001 0.000 0.288 58 I C -1.733 174.399 176.117 0.024 0.000 1.051 58 I CA -2.207 59.083 61.300 -0.016 0.000 1.375 58 I CB 1.054 39.029 38.000 -0.042 0.000 1.407 58 I HN -0.132 nan 8.210 nan 0.000 0.516 59 P HA -0.014 nan 4.420 nan 0.000 0.265 59 P C -0.723 176.685 177.300 0.180 0.000 1.193 59 P CA 0.209 63.359 63.100 0.083 0.000 0.765 59 P CB 0.230 31.967 31.700 0.062 0.000 0.823 60 F N 2.604 122.537 119.950 -0.028 0.000 2.794 60 F HA 0.239 4.766 4.527 0.000 0.000 0.353 60 F C -0.210 175.600 175.800 0.016 0.000 1.371 60 F CA -0.440 57.545 58.000 -0.025 0.000 1.173 60 F CB 0.681 39.615 39.000 -0.110 0.000 1.693 60 F HN 0.188 nan 8.300 nan 0.000 0.606 61 E N 5.146 125.290 120.200 -0.094 0.000 2.282 61 E HA 0.326 4.676 4.350 0.001 0.000 0.247 61 E C -0.735 175.786 176.600 -0.132 0.000 1.113 61 E CA -0.134 56.221 56.400 -0.075 0.000 1.095 61 E CB 1.174 30.875 29.700 0.003 0.000 1.328 61 E HN 0.504 nan 8.360 nan 0.000 0.463 62 I N 1.462 121.867 120.570 -0.276 0.000 2.534 62 I HA 0.180 4.351 4.170 0.001 0.000 0.288 62 I C -0.050 176.156 176.117 0.149 0.000 1.077 62 I CA -0.557 60.676 61.300 -0.111 0.000 1.051 62 I CB 1.395 39.280 38.000 -0.192 0.000 1.234 62 I HN 0.242 nan 8.210 nan 0.000 0.425 63 S N 5.537 121.341 115.700 0.173 0.000 2.600 63 S HA 0.124 4.594 4.470 0.001 0.000 0.265 63 S C 0.893 175.489 174.600 -0.007 0.000 1.325 63 S CA -0.348 57.965 58.200 0.188 0.000 1.002 63 S CB 0.833 64.088 63.200 0.093 0.000 0.921 63 S HN 0.688 nan 8.310 nan 0.000 0.554 64 F N 1.435 120.991 119.950 -0.657 0.000 2.126 64 F HA -0.105 4.423 4.527 0.000 0.000 0.299 64 F C 1.629 177.287 175.800 -0.237 0.000 1.096 64 F CA 2.006 59.344 58.000 -1.105 0.000 1.255 64 F CB -0.671 37.589 39.000 -1.233 0.000 0.997 64 F HN 0.606 nan 8.300 nan 0.000 0.479 65 D N 0.205 120.428 120.400 -0.295 0.000 2.117 65 D HA -0.189 4.451 4.640 0.001 0.000 0.197 65 D C 1.951 178.166 176.300 -0.143 0.000 0.987 65 D CA 1.556 55.403 54.000 -0.255 0.000 0.829 65 D CB -0.612 40.137 40.800 -0.085 0.000 0.961 65 D HN 0.352 nan 8.370 nan 0.000 0.460 66 D N -0.129 120.252 120.400 -0.031 0.000 2.097 66 D HA -0.157 4.484 4.640 0.001 0.000 0.195 66 D C 1.904 178.322 176.300 0.198 0.000 0.989 66 D CA 0.708 54.754 54.000 0.078 0.000 0.827 66 D CB -0.282 40.614 40.800 0.160 0.000 0.966 66 D HN 0.324 nan 8.370 nan 0.000 0.456 67 W N 0.427 121.720 121.300 -0.011 0.000 2.333 67 W HA -0.287 4.373 4.660 0.000 0.000 0.316 67 W C 1.913 178.385 176.519 -0.079 0.000 1.215 67 W CA 0.951 58.344 57.345 0.079 0.000 1.278 67 W CB -1.077 28.472 29.460 0.149 0.000 1.154 67 W HN 0.017 nan 8.180 nan 0.000 0.486 68 F N 2.062 121.810 119.950 -0.337 0.000 2.134 68 F HA -0.232 4.295 4.527 0.000 0.000 0.299 68 F C 2.551 178.126 175.800 -0.375 0.000 1.097 68 F CA 2.669 60.392 58.000 -0.460 0.000 1.264 68 F CB -0.788 37.830 39.000 -0.637 0.000 1.001 68 F HN -0.064 nan 8.300 nan 0.000 0.479 69 E N -0.429 119.664 120.200 -0.178 0.000 2.085 69 E HA -0.268 4.083 4.350 0.001 0.000 0.194 69 E C 1.973 178.311 176.600 -0.436 0.000 0.994 69 E CA 2.130 58.368 56.400 -0.270 0.000 0.801 69 E CB -0.517 29.047 29.700 -0.227 0.000 0.743 69 E HN 0.621 nan 8.360 nan 0.000 0.453 70 H N -0.314 118.503 119.070 -0.422 0.000 2.352 70 H HA -0.060 4.496 4.556 0.001 0.000 0.299 70 H C 2.026 176.829 175.328 -0.875 0.000 1.097 70 H CA 1.802 57.470 56.048 -0.634 0.000 1.311 70 H CB -0.079 29.238 29.762 -0.741 0.000 1.377 70 H HN 0.144 nan 8.280 nan 0.000 0.504 71 L N -0.162 120.546 121.223 -0.859 0.000 2.012 71 L HA -0.195 4.145 4.340 0.001 0.000 0.210 71 L C 2.055 178.567 176.870 -0.597 0.000 1.073 71 L CA 0.765 55.123 54.840 -0.802 0.000 0.748 71 L CB -0.336 41.226 42.059 -0.828 0.000 0.891 71 L HN 0.343 nan 8.230 nan 0.000 0.431 72 I N -0.351 119.843 120.570 -0.626 0.000 2.226 72 I HA -0.230 3.940 4.170 0.001 0.000 0.245 72 I C 2.699 178.625 176.117 -0.319 0.000 1.100 72 I CA 1.329 62.352 61.300 -0.461 0.000 1.374 72 I CB -1.105 36.627 38.000 -0.446 0.000 1.057 72 I HN 0.400 nan 8.210 nan 0.000 0.413 73 Q N 0.522 120.130 119.800 -0.319 0.000 2.124 73 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 73 Q C 2.195 178.077 176.000 -0.195 0.000 0.977 73 Q CA 1.315 56.978 55.803 -0.234 0.000 0.850 73 Q CB -0.290 28.306 28.738 -0.238 0.000 0.901 73 Q HN 0.327 nan 8.270 nan 0.000 0.429 74 K N 0.951 121.208 120.400 -0.239 0.000 2.062 74 K HA 0.003 4.323 4.320 0.001 0.000 0.205 74 K C 1.984 178.496 176.600 -0.147 0.000 1.051 74 K CA 0.662 56.845 56.287 -0.173 0.000 0.941 74 K CB -0.338 32.039 32.500 -0.204 0.000 0.719 74 K HN 0.100 nan 8.250 nan 0.000 0.440 75 I N 0.716 121.171 120.570 -0.190 0.000 2.163 75 I HA -0.377 3.794 4.170 0.001 0.000 0.243 75 I C 2.470 178.520 176.117 -0.112 0.000 1.085 75 I CA 1.541 62.748 61.300 -0.155 0.000 1.347 75 I CB -0.254 37.629 38.000 -0.194 0.000 1.044 75 I HN 0.317 nan 8.210 nan 0.000 0.408 76 Q N 0.378 120.105 119.800 -0.121 0.000 2.030 76 Q HA -0.280 4.060 4.340 0.001 0.000 0.204 76 Q C 2.327 178.286 176.000 -0.067 0.000 0.986 76 Q CA 1.731 57.481 55.803 -0.087 0.000 0.843 76 Q CB -0.173 28.508 28.738 -0.095 0.000 0.904 76 Q HN 0.360 nan 8.270 nan 0.000 0.420 77 K N 0.404 120.761 120.400 -0.072 0.000 2.063 77 K HA -0.179 4.141 4.320 0.001 0.000 0.208 77 K C 0.703 177.281 176.600 -0.037 0.000 1.048 77 K CA 1.585 57.841 56.287 -0.051 0.000 0.928 77 K CB 0.154 32.624 32.500 -0.050 0.000 0.713 77 K HN 0.137 nan 8.250 nan 0.000 0.442 78 D N 0.526 120.903 120.400 -0.038 0.000 2.339 78 D HA 0.007 4.647 4.640 0.001 0.000 0.217 78 D C -0.283 176.006 176.300 -0.019 0.000 1.050 78 D CA 0.167 54.154 54.000 -0.022 0.000 0.856 78 D CB 0.035 40.825 40.800 -0.016 0.000 0.922 78 D HN 0.190 nan 8.370 nan 0.000 0.518 79 N N 0.544 119.228 118.700 -0.026 0.000 2.721 79 N HA -0.210 4.530 4.740 0.001 0.000 0.249 79 N C -0.470 175.039 175.510 -0.002 0.000 1.072 79 N CA 0.167 53.207 53.050 -0.017 0.000 0.710 79 N CB -1.098 37.379 38.487 -0.017 0.000 0.993 79 N HN 0.240 nan 8.380 nan 0.000 0.547 80 L N 0.775 121.987 121.223 -0.018 0.000 2.361 80 L HA 0.156 4.496 4.340 0.001 0.000 0.278 80 L C 0.957 177.831 176.870 0.007 0.000 1.113 80 L CA 0.181 55.010 54.840 -0.018 0.000 0.849 80 L CB 0.602 42.620 42.059 -0.068 0.000 1.155 80 L HN 0.169 nan 8.230 nan 0.000 0.452 81 Y N 3.826 124.042 120.300 -0.140 0.000 2.583 81 Y HA 0.293 4.843 4.550 0.001 0.000 0.270 81 Y C 0.282 176.007 175.900 -0.292 0.000 1.113 81 Y CA 0.313 58.270 58.100 -0.238 0.000 1.307 81 Y CB 0.424 38.714 38.460 -0.284 0.000 1.369 81 Y HN 0.539 nan 8.280 nan 0.000 0.506 82 H N 0.369 119.474 119.070 0.057 0.000 2.505 82 H HA 0.614 5.170 4.556 0.001 0.000 0.338 82 H C 0.226 175.516 175.328 -0.063 0.000 1.057 82 H CA -0.006 56.012 56.048 -0.051 0.000 1.202 82 H CB 1.203 30.956 29.762 -0.013 0.000 1.466 82 H HN 0.604 nan 8.280 nan 0.000 0.499 83 G N 1.250 110.090 108.800 0.066 0.000 2.513 83 G HA2 0.383 4.343 3.960 0.001 0.000 0.182 83 G HA3 0.383 4.343 3.960 0.001 0.000 0.182 83 G C -0.881 174.021 174.900 0.003 0.000 1.190 83 G CA -0.082 45.044 45.100 0.043 0.000 0.987 83 G HN 0.803 nan 8.290 nan 0.000 0.479 84 G N -0.938 107.531 108.800 -0.553 0.000 2.672 84 G HA2 0.718 4.678 3.960 0.001 0.000 0.292 84 G HA3 0.718 4.678 3.960 0.001 0.000 0.292 84 G C -1.726 172.652 174.900 -0.870 0.000 1.375 84 G CA -0.383 44.198 45.100 -0.865 0.000 0.890 84 G HN 1.219 nan 8.290 nan 0.000 0.476 85 I N 0.076 120.455 120.570 -0.318 0.000 2.533 85 I HA 0.598 4.768 4.170 0.001 0.000 0.290 85 I C -0.676 175.568 176.117 0.212 0.000 1.056 85 I CA -0.987 60.290 61.300 -0.039 0.000 1.057 85 I CB 1.906 39.864 38.000 -0.070 0.000 1.240 85 I HN 0.396 nan 8.210 nan 0.000 0.423 86 K N 6.477 127.091 120.400 0.357 0.000 2.235 86 K HA 0.768 5.088 4.320 0.001 0.000 0.266 86 K C -1.092 175.633 176.600 0.208 0.000 0.980 86 K CA -0.529 55.943 56.287 0.307 0.000 0.849 86 K CB 1.546 34.194 32.500 0.247 0.000 1.098 86 K HN 0.670 nan 8.250 nan 0.000 0.445 87 A N 5.699 128.633 122.820 0.190 0.000 2.288 87 A HA 0.554 4.875 4.320 0.001 0.000 0.320 87 A C -0.723 176.909 177.584 0.079 0.000 1.217 87 A CA -0.795 51.241 52.037 -0.001 0.000 0.840 87 A CB 0.290 19.370 19.000 0.133 0.000 1.179 87 A HN 0.772 nan 8.150 nan 0.000 0.504 88 I N 2.862 123.438 120.570 0.009 0.000 2.389 88 I HA 0.311 4.481 4.170 0.001 0.000 0.288 88 I C -0.957 175.218 176.117 0.097 0.000 0.999 88 I CA -0.689 60.670 61.300 0.098 0.000 1.129 88 I CB 1.855 39.951 38.000 0.160 0.000 1.288 88 I HN 0.559 nan 8.210 nan 0.000 0.444 89 L N 7.455 128.699 121.223 0.035 0.000 2.298 89 L HA 0.515 4.855 4.340 0.001 0.000 0.284 89 L C 0.158 176.979 176.870 -0.082 0.000 1.013 89 L CA 0.135 54.991 54.840 0.028 0.000 0.824 89 L CB 1.366 43.423 42.059 -0.002 0.000 1.221 89 L HN 0.678 nan 8.230 nan 0.000 0.418 90 S N 2.328 117.968 115.700 -0.100 0.000 2.651 90 S HA 0.597 5.067 4.470 0.001 0.000 0.291 90 S C 1.119 175.645 174.600 -0.122 0.000 1.141 90 S CA -0.205 57.830 58.200 -0.275 0.000 1.027 90 S CB 1.455 64.317 63.200 -0.563 0.000 1.043 90 S HN 0.804 nan 8.310 nan 0.000 0.530 91 G N 0.470 109.182 108.800 -0.146 0.000 2.448 91 G HA2 0.398 4.358 3.960 0.001 0.000 0.219 91 G HA3 0.398 4.358 3.960 0.001 0.000 0.219 91 G C 0.991 175.868 174.900 -0.038 0.000 1.127 91 G CA 0.238 45.291 45.100 -0.078 0.000 0.766 91 G HN 1.852 nan 8.290 nan 0.000 0.552 92 G N -0.999 107.774 108.800 -0.045 0.000 2.661 92 G HA2 0.053 4.013 3.960 0.001 0.000 0.685 92 G HA3 0.053 4.013 3.960 0.001 0.000 0.685 92 G C -3.043 171.873 174.900 0.026 0.000 1.298 92 G CA -0.533 44.579 45.100 0.021 0.000 0.855 92 G HN 0.264 nan 8.290 nan 0.000 0.560 93 P HA 0.474 nan 4.420 nan 0.000 0.266 93 P C 0.121 177.444 177.300 0.038 0.000 1.195 93 P CA 1.076 64.210 63.100 0.057 0.000 0.768 93 P CB 1.165 32.904 31.700 0.065 0.000 0.838 94 A N 1.945 124.786 122.820 0.035 0.000 2.610 94 A HA 0.589 4.909 4.320 0.001 0.000 0.291 94 A C -0.385 177.214 177.584 0.025 0.000 1.086 94 A CA -0.497 51.555 52.037 0.025 0.000 0.677 94 A CB 0.619 19.628 19.000 0.015 0.000 1.278 94 A HN 0.360 nan 8.150 nan 0.000 0.414 95 S N 0.236 115.948 115.700 0.019 0.000 2.589 95 S HA 0.300 4.770 4.470 0.001 0.000 0.265 95 S C 0.667 175.277 174.600 0.016 0.000 1.342 95 S CA -0.389 57.821 58.200 0.017 0.000 1.005 95 S CB 0.299 63.507 63.200 0.013 0.000 0.909 95 S HN 0.674 nan 8.310 nan 0.000 0.555 96 R N 0.469 120.978 120.500 0.014 0.000 2.570 96 R HA 0.411 4.752 4.340 0.001 0.000 0.277 96 R C 0.262 176.567 176.300 0.008 0.000 1.039 96 R CA 0.658 56.766 56.100 0.013 0.000 1.065 96 R CB -0.251 30.055 30.300 0.011 0.000 0.964 96 R HN 0.888 nan 8.270 nan 0.000 0.428 97 G N 2.923 111.726 108.800 0.006 0.000 2.306 97 G HA2 -0.069 3.892 3.960 0.001 0.000 0.340 97 G HA3 -0.069 3.892 3.960 0.001 0.000 0.340 97 G C -0.438 174.461 174.900 -0.001 0.000 1.630 97 G CA -0.813 44.288 45.100 0.002 0.000 0.937 97 G HN 0.550 nan 8.290 nan 0.000 0.693 98 L N 1.695 122.915 121.223 -0.005 0.000 2.083 98 L HA 0.292 4.633 4.340 0.001 0.000 0.209 98 L C 2.721 179.583 176.870 -0.013 0.000 1.083 98 L CA 3.371 58.205 54.840 -0.009 0.000 0.752 98 L CB -0.239 41.813 42.059 -0.011 0.000 0.899 98 L HN 1.219 nan 8.230 nan 0.000 0.433 99 A N -1.808 121.005 122.820 -0.012 0.000 2.345 99 A HA 0.147 4.467 4.320 0.001 0.000 0.225 99 A C 0.835 178.413 177.584 -0.011 0.000 1.243 99 A CA -0.311 51.718 52.037 -0.014 0.000 0.875 99 A CB -0.447 18.545 19.000 -0.013 0.000 0.929 99 A HN 0.291 nan 8.150 nan 0.000 0.502 100 E N 0.126 120.322 120.200 -0.007 0.000 2.435 100 E HA 0.229 4.580 4.350 0.001 0.000 0.256 100 E C -0.049 176.546 176.600 -0.008 0.000 1.245 100 E CA 0.195 56.592 56.400 -0.004 0.000 0.989 100 E CB 0.379 30.079 29.700 0.001 0.000 0.983 100 E HN 0.333 nan 8.360 nan 0.000 0.480 101 R N -0.960 119.537 120.500 -0.004 0.000 2.574 101 R HA 0.389 4.729 4.340 0.001 0.000 0.288 101 R C -0.530 175.770 176.300 -0.000 0.000 1.004 101 R CA -0.298 55.798 56.100 -0.006 0.000 0.895 101 R CB 1.694 31.991 30.300 -0.005 0.000 1.191 101 R HN 0.549 nan 8.270 nan 0.000 0.444 102 G N 2.576 111.375 108.800 -0.002 0.000 2.354 102 G HA2 0.064 4.025 3.960 0.001 0.000 0.266 102 G HA3 0.064 4.025 3.960 0.001 0.000 0.266 102 G C 0.012 174.920 174.900 0.013 0.000 1.242 102 G CA -0.320 44.784 45.100 0.007 0.000 0.923 102 G HN 0.789 nan 8.290 nan 0.000 0.476 103 Q N 0.688 120.499 119.800 0.018 0.000 2.167 103 Q HA -0.014 4.327 4.340 0.001 0.000 0.202 103 Q C 0.370 176.387 176.000 0.028 0.000 0.970 103 Q CA 0.785 56.601 55.803 0.021 0.000 0.855 103 Q CB 0.294 29.045 28.738 0.021 0.000 0.911 103 Q HN 0.377 nan 8.270 nan 0.000 0.438 104 V N 1.676 121.611 119.914 0.034 0.000 2.447 104 V HA 0.152 4.273 4.120 0.001 0.000 0.292 104 V C -0.210 175.915 176.094 0.052 0.000 1.021 104 V CA -0.737 61.589 62.300 0.043 0.000 0.850 104 V CB 1.563 33.412 31.823 0.044 0.000 1.005 104 V HN 0.196 nan 8.190 nan 0.000 0.426 105 S N 5.076 120.813 115.700 0.060 0.000 2.593 105 S HA 0.569 5.039 4.470 0.001 0.000 0.269 105 S C -0.486 174.174 174.600 0.099 0.000 1.334 105 S CA -0.676 57.567 58.200 0.072 0.000 1.015 105 S CB 1.154 64.404 63.200 0.083 0.000 0.912 105 S HN 0.650 nan 8.310 nan 0.000 0.541 106 Q N 0.631 120.511 119.800 0.135 0.000 2.365 106 Q HA 0.608 4.949 4.340 0.001 0.000 0.269 106 Q C -1.434 174.690 176.000 0.207 0.000 1.061 106 Q CA -0.761 55.148 55.803 0.177 0.000 0.816 106 Q CB 2.084 30.986 28.738 0.274 0.000 1.325 106 Q HN 0.690 nan 8.270 nan 0.000 0.446 107 L N 2.798 124.080 121.223 0.099 0.000 2.385 107 L HA 0.626 4.966 4.340 0.001 0.000 0.273 107 L C -1.505 175.275 176.870 -0.150 0.000 0.990 107 L CA -0.361 54.479 54.840 -0.001 0.000 0.821 107 L CB 1.507 43.565 42.059 -0.003 0.000 1.279 107 L HN 0.625 nan 8.230 nan 0.000 0.412 108 I N 4.558 124.987 120.570 -0.236 0.000 2.582 108 I HA 0.421 4.592 4.170 0.001 0.000 0.292 108 I C -1.281 174.629 176.117 -0.345 0.000 1.066 108 I CA -0.439 60.719 61.300 -0.238 0.000 1.053 108 I CB 2.036 39.879 38.000 -0.261 0.000 1.241 108 I HN 0.434 nan 8.210 nan 0.000 0.421 109 F N 3.944 123.887 119.950 -0.011 0.000 2.495 109 F HA 0.546 5.073 4.527 0.001 0.000 0.327 109 F C 0.046 175.849 175.800 0.005 0.000 1.103 109 F CA -0.594 57.401 58.000 -0.009 0.000 0.949 109 F CB 1.637 40.596 39.000 -0.068 0.000 1.142 109 F HN 0.260 nan 8.300 nan 0.000 0.457 110 Q N 1.647 121.576 119.800 0.215 0.000 2.331 110 Q HA 0.386 4.726 4.340 0.001 0.000 0.272 110 Q C -0.512 175.616 176.000 0.214 0.000 1.062 110 Q CA -0.707 55.200 55.803 0.174 0.000 0.806 110 Q CB 2.589 31.415 28.738 0.148 0.000 1.312 110 Q HN 0.816 nan 8.270 nan 0.000 0.431 111 T N -1.095 113.549 114.554 0.151 0.000 2.944 111 T HA 0.882 5.233 4.350 0.001 0.000 0.284 111 T C -0.191 174.643 174.700 0.224 0.000 1.010 111 T CA -0.504 61.643 62.100 0.078 0.000 1.025 111 T CB 0.715 69.572 68.868 -0.018 0.000 1.079 111 T HN 0.456 nan 8.240 nan 0.000 0.516 112 F N -1.492 118.507 119.950 0.081 0.000 2.688 112 F HA 0.610 5.137 4.527 0.000 0.000 0.308 112 F C -1.111 174.781 175.800 0.153 0.000 1.117 112 F CA -1.434 56.627 58.000 0.101 0.000 0.976 112 F CB 0.765 39.822 39.000 0.096 0.000 1.291 112 F HN 0.428 nan 8.300 nan 0.000 0.439 113 N N 1.348 120.218 118.700 0.283 0.000 2.493 113 N HA 0.485 5.226 4.740 0.001 0.000 0.275 113 N C -1.302 174.487 175.510 0.464 0.000 1.186 113 N CA -0.174 53.018 53.050 0.236 0.000 0.978 113 N CB 1.578 40.147 38.487 0.137 0.000 1.184 113 N HN 0.867 nan 8.380 nan 0.000 0.487 114 Y N -2.804 117.632 120.300 0.228 0.000 2.638 114 Y HA 0.589 5.140 4.550 0.001 0.000 0.335 114 Y C -1.039 174.954 175.900 0.154 0.000 1.155 114 Y CA -1.097 57.149 58.100 0.244 0.000 1.046 114 Y CB 0.688 39.368 38.460 0.366 0.000 1.303 114 Y HN 0.236 nan 8.280 nan 0.000 0.460 115 S N 2.039 117.854 115.700 0.191 0.000 2.525 115 S HA 0.592 5.062 4.470 0.001 0.000 0.290 115 S C -0.527 174.159 174.600 0.144 0.000 1.152 115 S CA -0.723 57.515 58.200 0.063 0.000 1.072 115 S CB 0.697 63.962 63.200 0.108 0.000 1.027 115 S HN 0.550 nan 8.310 nan 0.000 0.500 116 I N 2.919 123.508 120.570 0.032 0.000 2.342 116 I HA 0.244 4.414 4.170 0.001 0.000 0.291 116 I C -0.212 175.966 176.117 0.102 0.000 1.010 116 I CA -0.328 61.032 61.300 0.101 0.000 1.308 116 I CB 1.077 39.089 38.000 0.021 0.000 1.400 116 I HN 0.478 nan 8.210 nan 0.000 0.488 117 Q N 5.728 125.598 119.800 0.117 0.000 2.333 117 Q HA 0.335 4.675 4.340 0.001 0.000 0.265 117 Q C -0.115 175.903 176.000 0.029 0.000 0.989 117 Q CA -0.386 55.473 55.803 0.094 0.000 0.842 117 Q CB 2.043 30.828 28.738 0.079 0.000 1.262 117 Q HN 0.400 nan 8.270 nan 0.000 0.451 118 K N 0.489 120.920 120.400 0.052 0.000 2.380 118 K HA 0.064 4.385 4.320 0.001 0.000 0.198 118 K C 0.056 176.677 176.600 0.034 0.000 1.070 118 K CA -0.147 56.159 56.287 0.031 0.000 1.040 118 K CB 0.516 33.046 32.500 0.050 0.000 0.903 118 K HN 0.726 nan 8.250 nan 0.000 0.549 119 H N 1.317 120.420 119.070 0.055 0.000 2.928 119 H HA 0.135 4.692 4.556 0.001 0.000 0.338 119 H C -2.806 172.561 175.328 0.064 0.000 1.047 119 H CA -1.860 54.221 56.048 0.054 0.000 1.435 119 H CB -0.092 29.701 29.762 0.051 0.000 1.428 119 H HN -0.249 nan 8.280 nan 0.000 0.590 120 P HA -0.065 nan 4.420 nan 0.000 0.265 120 P C 0.062 177.436 177.300 0.123 0.000 1.193 120 P CA -0.045 63.108 63.100 0.089 0.000 0.765 120 P CB 0.728 32.503 31.700 0.125 0.000 0.823 121 V N 1.973 121.925 119.914 0.063 0.000 2.743 121 V HA 0.512 4.632 4.120 0.001 0.000 0.301 121 V C 0.140 176.311 176.094 0.128 0.000 1.057 121 V CA -0.744 61.609 62.300 0.087 0.000 1.006 121 V CB 1.329 33.168 31.823 0.026 0.000 1.024 121 V HN 0.320 nan 8.190 nan 0.000 0.473 122 R N 3.103 123.680 120.500 0.129 0.000 2.338 122 R HA 0.691 5.031 4.340 0.001 0.000 0.317 122 R C -1.006 175.340 176.300 0.076 0.000 0.968 122 R CA -0.578 55.585 56.100 0.104 0.000 0.849 122 R CB 1.578 31.930 30.300 0.087 0.000 1.128 122 R HN 0.701 nan 8.270 nan 0.000 0.448 123 L N 4.494 125.760 121.223 0.073 0.000 2.334 123 L HA 0.638 4.978 4.340 0.001 0.000 0.272 123 L C 0.143 177.022 176.870 0.015 0.000 1.020 123 L CA -1.140 53.721 54.840 0.035 0.000 0.812 123 L CB 1.577 43.661 42.059 0.042 0.000 1.264 123 L HN 0.567 nan 8.230 nan 0.000 0.439 124 I N -2.087 118.465 120.570 -0.031 0.000 2.693 124 I HA 0.539 4.710 4.170 0.001 0.000 0.303 124 I C -0.227 175.841 176.117 -0.083 0.000 1.025 124 I CA -0.490 60.780 61.300 -0.049 0.000 1.086 124 I CB 2.093 40.055 38.000 -0.062 0.000 1.268 124 I HN 0.340 nan 8.210 nan 0.000 0.440 125 S N 5.177 120.846 115.700 -0.051 0.000 2.545 125 S HA 0.497 4.968 4.470 0.001 0.000 0.275 125 S C 0.035 174.530 174.600 -0.174 0.000 1.299 125 S CA -0.503 57.680 58.200 -0.029 0.000 1.048 125 S CB 0.643 63.833 63.200 -0.016 0.000 0.938 125 S HN 0.341 nan 8.310 nan 0.000 0.496 126 I N 4.338 124.732 120.570 -0.293 0.000 2.472 126 I HA 0.133 4.303 4.170 0.001 0.000 0.290 126 I C 1.672 177.580 176.117 -0.348 0.000 1.016 126 I CA -0.361 60.632 61.300 -0.511 0.000 1.348 126 I CB 1.051 38.440 38.000 -1.017 0.000 1.417 126 I HN 0.745 nan 8.210 nan 0.000 0.521 127 N N 5.944 124.487 118.700 -0.261 0.000 2.250 127 N HA -0.150 4.591 4.740 0.001 0.000 0.181 127 N C 0.365 175.896 175.510 0.036 0.000 1.017 127 N CA 0.436 53.441 53.050 -0.075 0.000 0.866 127 N CB -0.253 38.254 38.487 0.034 0.000 0.985 127 N HN 0.650 nan 8.380 nan 0.000 0.429 128 W N 1.414 122.753 121.300 0.065 0.000 2.251 128 W HA 0.645 5.305 4.660 0.001 0.000 0.329 128 W C -0.543 176.040 176.519 0.105 0.000 1.234 128 W CA -1.095 56.294 57.345 0.074 0.000 1.228 128 W CB 0.417 29.925 29.460 0.081 0.000 1.135 128 W HN -0.234 nan 8.180 nan 0.000 0.576 129 L N 3.702 125.089 121.223 0.273 0.000 2.334 129 L HA 0.603 4.944 4.340 0.001 0.000 0.272 129 L C 0.338 177.301 176.870 0.155 0.000 1.020 129 L CA -1.462 53.469 54.840 0.152 0.000 0.812 129 L CB 1.524 43.639 42.059 0.092 0.000 1.264 129 L HN 0.520 nan 8.230 nan 0.000 0.439 130 R N 0.478 120.986 120.500 0.013 0.000 2.460 130 R HA 0.264 4.604 4.340 0.001 0.000 0.303 130 R C -0.953 175.335 176.300 -0.019 0.000 0.968 130 R CA -0.887 55.158 56.100 -0.092 0.000 0.889 130 R CB 1.593 31.529 30.300 -0.607 0.000 1.123 130 R HN 0.440 nan 8.270 nan 0.000 0.455 131 D N 2.656 123.102 120.400 0.075 0.000 2.348 131 D HA -0.024 4.616 4.640 0.001 0.000 0.253 131 D C 0.853 177.204 176.300 0.086 0.000 1.161 131 D CA 0.024 54.067 54.000 0.072 0.000 0.876 131 D CB 1.158 42.008 40.800 0.082 0.000 1.160 131 D HN 0.552 nan 8.370 nan 0.000 0.459 132 K N 2.905 123.334 120.400 0.048 0.000 2.209 132 K HA -0.121 4.199 4.320 0.001 0.000 0.204 132 K C 1.309 177.947 176.600 0.065 0.000 1.048 132 K CA 1.211 57.528 56.287 0.051 0.000 0.940 132 K CB -0.024 32.498 32.500 0.036 0.000 0.729 132 K HN 0.224 nan 8.250 nan 0.000 0.451 133 A N 1.655 124.509 122.820 0.057 0.000 2.235 133 A HA -0.043 4.278 4.320 0.001 0.000 0.208 133 A C 0.637 178.247 177.584 0.044 0.000 1.172 133 A CA 0.050 52.111 52.037 0.041 0.000 0.786 133 A CB -0.436 18.580 19.000 0.027 0.000 0.804 133 A HN 0.381 nan 8.150 nan 0.000 0.479 134 N N 0.971 119.724 118.700 0.088 0.000 2.411 134 N HA 0.137 4.878 4.740 0.001 0.000 0.259 134 N C -1.816 173.694 175.510 0.000 0.000 1.103 134 N CA -1.981 51.101 53.050 0.053 0.000 0.954 134 N CB 1.295 39.863 38.487 0.135 0.000 1.085 134 N HN 0.050 nan 8.380 nan 0.000 0.485 135 P HA -0.115 nan 4.420 nan 0.000 0.226 135 P C 1.663 178.883 177.300 -0.132 0.000 1.153 135 P CA 0.271 63.328 63.100 -0.071 0.000 0.777 135 P CB 0.564 32.222 31.700 -0.070 0.000 0.794 136 L N -1.153 119.913 121.223 -0.262 0.000 2.079 136 L HA -0.172 4.168 4.340 0.001 0.000 0.210 136 L C 2.247 178.914 176.870 -0.339 0.000 1.081 136 L CA 2.039 56.657 54.840 -0.370 0.000 0.752 136 L CB -1.569 40.141 42.059 -0.581 0.000 0.896 136 L HN 0.030 nan 8.230 nan 0.000 0.433 137 Y N -0.407 119.854 120.300 -0.066 0.000 2.583 137 Y HA -0.084 4.467 4.550 0.001 0.000 0.293 137 Y C 2.353 178.209 175.900 -0.073 0.000 1.157 137 Y CA 0.338 58.384 58.100 -0.089 0.000 1.315 137 Y CB -0.339 38.056 38.460 -0.109 0.000 1.021 137 Y HN 0.343 nan 8.280 nan 0.000 0.536 138 Q N -0.289 119.531 119.800 0.035 0.000 2.282 138 Q HA 0.240 4.581 4.340 0.001 0.000 0.206 138 Q C -0.009 175.966 176.000 -0.041 0.000 0.878 138 Q CA 0.065 55.865 55.803 -0.005 0.000 0.944 138 Q CB 0.561 29.287 28.738 -0.019 0.000 1.100 138 Q HN 0.387 nan 8.270 nan 0.000 0.509 142 V N -0.896 119.073 119.914 0.092 0.000 3.510 142 V HA 0.303 4.423 4.120 0.001 0.000 0.270 142 V C 0.562 176.701 176.094 0.075 0.000 1.201 142 V CA 0.724 63.013 62.300 -0.017 0.000 1.166 142 V CB -1.337 30.419 31.823 -0.112 0.000 0.825 142 V HN 0.691 nan 8.190 nan 0.000 0.484 143 N N 0.741 119.556 118.700 0.193 0.000 3.303 143 N HA 0.166 4.906 4.740 0.001 0.000 0.304 143 N C -0.501 175.209 175.510 0.332 0.000 1.302 143 N CA 0.001 53.159 53.050 0.180 0.000 1.213 143 N CB 0.190 38.718 38.487 0.068 0.000 1.481 143 N HN 0.494 nan 8.380 nan 0.000 0.546 144 Y N 0.321 120.640 120.300 0.032 0.000 2.571 144 Y HA 0.116 4.666 4.550 0.000 0.000 0.275 144 Y C 1.477 177.421 175.900 0.074 0.000 1.179 144 Y CA -0.470 57.669 58.100 0.064 0.000 1.242 144 Y CB 0.157 38.655 38.460 0.064 0.000 1.126 144 Y HN 0.267 nan 8.280 nan 0.000 0.524 145 L N 0.341 121.655 121.223 0.151 0.000 2.083 145 L HA -0.165 4.175 4.340 0.001 0.000 0.209 145 L C 2.230 179.174 176.870 0.124 0.000 1.083 145 L CA 1.870 56.777 54.840 0.112 0.000 0.752 145 L CB -0.470 41.628 42.059 0.064 0.000 0.899 145 L HN 0.270 nan 8.230 nan 0.000 0.433 146 E N -0.779 119.488 120.200 0.112 0.000 2.070 146 E HA -0.287 4.063 4.350 0.001 0.000 0.197 146 E C 2.100 178.915 176.600 0.359 0.000 1.004 146 E CA 1.385 57.920 56.400 0.224 0.000 0.805 146 E CB -0.160 29.649 29.700 0.181 0.000 0.744 146 E HN 0.626 nan 8.360 nan 0.000 0.451 147 A N 0.777 123.712 122.820 0.191 0.000 1.902 147 A HA -0.166 4.154 4.320 0.001 0.000 0.217 147 A C 2.133 179.874 177.584 0.261 0.000 1.181 147 A CA 1.214 53.405 52.037 0.256 0.000 0.623 147 A CB -0.596 18.429 19.000 0.041 0.000 0.818 147 A HN 0.279 nan 8.150 nan 0.000 0.443 148 I N -0.230 120.467 120.570 0.213 0.000 2.118 148 I HA -0.312 3.859 4.170 0.001 0.000 0.241 148 I C 2.343 178.566 176.117 0.178 0.000 1.070 148 I CA 1.639 63.043 61.300 0.174 0.000 1.327 148 I CB -0.378 37.705 38.000 0.138 0.000 1.034 148 I HN 0.321 nan 8.210 nan 0.000 0.405 149 I N 0.600 121.296 120.570 0.211 0.000 2.163 149 I HA -0.314 3.857 4.170 0.001 0.000 0.243 149 I C 2.808 179.092 176.117 0.279 0.000 1.085 149 I CA 1.436 62.873 61.300 0.228 0.000 1.347 149 I CB -0.545 37.593 38.000 0.229 0.000 1.044 149 I HN 0.214 nan 8.210 nan 0.000 0.408 150 A N -0.135 122.903 122.820 0.364 0.000 1.883 150 A HA -0.283 4.038 4.320 0.001 0.000 0.217 150 A C 2.320 179.950 177.584 0.077 0.000 1.186 150 A CA 1.725 53.879 52.037 0.195 0.000 0.624 150 A CB -0.713 18.364 19.000 0.128 0.000 0.822 150 A HN 0.470 nan 8.150 nan 0.000 0.444 151 Q N -0.918 118.950 119.800 0.113 0.000 2.167 151 Q HA -0.120 4.220 4.340 0.001 0.000 0.202 151 Q C 2.340 178.383 176.000 0.073 0.000 0.970 151 Q CA 0.931 56.779 55.803 0.076 0.000 0.855 151 Q CB -0.065 28.732 28.738 0.098 0.000 0.911 151 Q HN 0.636 nan 8.270 nan 0.000 0.438 152 R N -0.038 120.517 120.500 0.092 0.000 2.096 152 R HA -0.153 4.187 4.340 0.001 0.000 0.235 152 R C 2.248 178.587 176.300 0.066 0.000 1.127 152 R CA 1.353 57.500 56.100 0.078 0.000 0.968 152 R CB -0.101 30.250 30.300 0.085 0.000 0.861 152 R HN 0.393 nan 8.270 nan 0.000 0.440 153 Q N -0.068 119.777 119.800 0.074 0.000 2.084 153 Q HA -0.121 4.219 4.340 0.001 0.000 0.202 153 Q C 2.198 178.212 176.000 0.024 0.000 0.978 153 Q CA 1.534 57.370 55.803 0.054 0.000 0.844 153 Q CB -0.125 28.649 28.738 0.061 0.000 0.898 153 Q HN 0.349 nan 8.270 nan 0.000 0.426 154 A N 0.978 123.805 122.820 0.011 0.000 1.877 154 A HA -0.176 4.144 4.320 0.001 0.000 0.216 154 A C 2.037 179.636 177.584 0.024 0.000 1.186 154 A CA 1.210 53.249 52.037 0.003 0.000 0.620 154 A CB -0.630 18.366 19.000 -0.007 0.000 0.822 154 A HN 0.290 nan 8.150 nan 0.000 0.443 155 I N -0.038 120.554 120.570 0.037 0.000 2.286 155 I HA -0.270 3.900 4.170 0.001 0.000 0.248 155 I C 2.882 179.020 176.117 0.034 0.000 1.115 155 I CA 0.972 62.296 61.300 0.041 0.000 1.392 155 I CB -0.235 37.794 38.000 0.049 0.000 1.065 155 I HN 0.346 nan 8.210 nan 0.000 0.418 156 A N 0.405 123.244 122.820 0.033 0.000 1.978 156 A HA -0.153 4.168 4.320 0.001 0.000 0.220 156 A C 2.076 179.673 177.584 0.022 0.000 1.170 156 A CA 2.016 54.070 52.037 0.029 0.000 0.636 156 A CB -0.820 18.200 19.000 0.032 0.000 0.810 156 A HN 0.395 nan 8.150 nan 0.000 0.448 157 V N -4.338 115.588 119.914 0.019 0.000 3.444 157 V HA 0.581 4.701 4.120 0.001 0.000 0.308 157 V C 1.149 177.252 176.094 0.015 0.000 1.371 157 V CA 0.443 62.751 62.300 0.014 0.000 1.141 157 V CB -0.820 31.008 31.823 0.008 0.000 1.037 157 V HN 1.456 nan 8.190 nan 0.000 0.433 158 G N -0.172 108.640 108.800 0.021 0.000 2.136 158 G HA2 -0.055 3.906 3.960 0.001 0.000 0.242 158 G HA3 -0.055 3.906 3.960 0.001 0.000 0.242 158 G C 0.328 175.248 174.900 0.034 0.000 0.989 158 G CA 0.338 45.452 45.100 0.024 0.000 0.682 158 G HN 1.568 nan 8.290 nan 0.000 0.522 159 A N -0.707 122.135 122.820 0.036 0.000 2.252 159 A HA 0.731 5.052 4.320 0.001 0.000 0.305 159 A C 0.973 178.596 177.584 0.065 0.000 1.097 159 A CA 0.365 52.431 52.037 0.047 0.000 0.849 159 A CB 0.688 19.704 19.000 0.027 0.000 1.142 159 A HN 0.108 nan 8.150 nan 0.000 0.499 160 D N -1.036 119.413 120.400 0.083 0.000 2.380 160 D HA 0.110 4.751 4.640 0.001 0.000 0.212 160 D C -0.542 175.798 176.300 0.067 0.000 1.021 160 D CA 0.803 54.865 54.000 0.104 0.000 0.884 160 D CB 0.568 41.456 40.800 0.146 0.000 1.001 160 D HN 0.562 nan 8.370 nan 0.000 0.506 161 D N -0.958 119.463 120.400 0.036 0.000 2.639 161 D HA 0.509 5.149 4.640 0.001 0.000 0.271 161 D C -1.723 174.546 176.300 -0.050 0.000 1.254 161 D CA -0.609 53.397 54.000 0.010 0.000 0.810 161 D CB 2.058 42.872 40.800 0.024 0.000 1.351 161 D HN -0.065 nan 8.370 nan 0.000 0.427 162 A N 1.005 123.750 122.820 -0.124 0.000 2.371 162 A HA 0.674 4.995 4.320 0.001 0.000 0.311 162 A C -1.593 175.737 177.584 -0.424 0.000 1.068 162 A CA -0.581 51.282 52.037 -0.290 0.000 0.744 162 A CB 1.219 19.979 19.000 -0.401 0.000 1.239 162 A HN 0.382 nan 8.150 nan 0.000 0.435 163 L N 2.330 123.305 121.223 -0.413 0.000 2.296 163 L HA 0.770 5.111 4.340 0.001 0.000 0.286 163 L C -1.385 175.186 176.870 -0.497 0.000 1.023 163 L CA -0.312 54.306 54.840 -0.370 0.000 0.812 163 L CB 0.413 42.356 42.059 -0.192 0.000 1.223 163 L HN 0.564 nan 8.230 nan 0.000 0.421 164 F N 4.445 124.222 119.950 -0.288 0.000 2.399 164 F HA 0.593 5.120 4.527 0.001 0.000 0.328 164 F C -0.263 175.262 175.800 -0.457 0.000 1.084 164 F CA -0.042 57.788 58.000 -0.284 0.000 1.053 164 F CB 1.213 40.033 39.000 -0.300 0.000 1.209 164 F HN 0.245 nan 8.300 nan 0.000 0.502 165 F N 0.790 120.732 119.950 -0.013 0.000 2.561 165 F HA 0.382 4.909 4.527 0.000 0.000 0.321 165 F C 0.061 175.822 175.800 -0.066 0.000 1.065 165 F CA -1.135 56.837 58.000 -0.047 0.000 0.934 165 F CB 1.369 40.327 39.000 -0.069 0.000 1.215 165 F HN 0.462 nan 8.300 nan 0.000 0.471 166 N N -1.657 117.106 118.700 0.104 0.000 2.447 166 N HA 0.186 4.926 4.740 0.001 0.000 0.271 166 N C 0.585 176.111 175.510 0.027 0.000 1.226 166 N CA -0.131 52.934 53.050 0.024 0.000 0.980 166 N CB 0.081 38.566 38.487 -0.003 0.000 1.206 166 N HN 0.621 nan 8.380 nan 0.000 0.558 167 T N -3.744 110.812 114.554 0.003 0.000 3.113 167 T HA 0.010 4.361 4.350 0.001 0.000 0.263 167 T C 0.502 175.165 174.700 -0.062 0.000 1.143 167 T CA 0.783 62.877 62.100 -0.010 0.000 1.090 167 T CB -0.479 68.394 68.868 0.009 0.000 0.922 167 T HN 0.656 nan 8.240 nan 0.000 0.521 168 E N 1.234 121.364 120.200 -0.117 0.000 2.419 168 E HA 0.186 4.536 4.350 0.001 0.000 0.190 168 E C -0.241 176.066 176.600 -0.488 0.000 1.040 168 E CA -0.421 55.813 56.400 -0.276 0.000 0.900 168 E CB -0.316 29.220 29.700 -0.273 0.000 1.054 168 E HN 0.636 nan 8.360 nan 0.000 0.462 169 N N 0.779 119.345 118.700 -0.223 0.000 2.735 169 N HA -0.209 4.532 4.740 0.001 0.000 0.248 169 N C -0.979 174.554 175.510 0.037 0.000 1.083 169 N CA 0.487 53.474 53.050 -0.104 0.000 0.703 169 N CB -1.415 36.989 38.487 -0.139 0.000 1.005 169 N HN 0.421 nan 8.380 nan 0.000 0.550 170 H N -1.100 118.077 119.070 0.179 0.000 2.472 170 H HA 0.486 5.042 4.556 0.001 0.000 0.338 170 H C 0.177 175.531 175.328 0.045 0.000 1.133 170 H CA -1.411 54.710 56.048 0.123 0.000 1.216 170 H CB 1.191 30.964 29.762 0.019 0.000 1.497 170 H HN -0.141 nan 8.280 nan 0.000 0.500 171 V N 2.632 122.538 119.914 -0.013 0.000 2.763 171 V HA -0.083 4.037 4.120 0.001 0.000 0.306 171 V C 1.187 177.088 176.094 -0.322 0.000 1.059 171 V CA 0.920 62.901 62.300 -0.532 0.000 1.138 171 V CB 0.890 32.458 31.823 -0.424 0.000 0.940 171 V HN 1.058 nan 8.190 nan 0.000 0.489 172 T N 1.229 115.561 114.554 -0.371 0.000 3.571 172 T HA 0.377 4.727 4.350 0.001 0.000 0.217 172 T C 0.193 174.769 174.700 -0.206 0.000 0.925 172 T CA 0.358 62.323 62.100 -0.225 0.000 1.376 172 T CB 0.437 69.196 68.868 -0.182 0.000 1.375 172 T HN 0.836 nan 8.240 nan 0.000 0.404 173 E N 0.424 120.536 120.200 -0.148 0.000 2.439 173 E HA 0.472 4.822 4.350 0.001 0.000 0.279 173 E C -0.736 175.881 176.600 0.029 0.000 1.077 173 E CA -0.774 55.583 56.400 -0.073 0.000 0.849 173 E CB 1.004 30.681 29.700 -0.038 0.000 1.408 173 E HN 0.489 nan 8.360 nan 0.000 0.457 174 T N -2.261 112.323 114.554 0.050 0.000 2.924 174 T HA 0.216 4.566 4.350 0.001 0.000 0.301 174 T C 1.409 176.256 174.700 0.245 0.000 1.120 174 T CA 0.482 62.633 62.100 0.086 0.000 0.940 174 T CB 0.424 69.307 68.868 0.025 0.000 1.591 174 T HN 0.693 nan 8.240 nan 0.000 0.578 175 T N -2.351 112.335 114.554 0.221 0.000 3.085 175 T HA 0.014 4.365 4.350 0.001 0.000 0.263 175 T C 1.571 176.409 174.700 0.230 0.000 1.127 175 T CA 0.682 62.946 62.100 0.274 0.000 1.103 175 T CB -1.223 67.781 68.868 0.228 0.000 0.921 175 T HN 1.076 nan 8.240 nan 0.000 0.510 176 C N -0.745 118.674 119.300 0.200 0.000 4.008 176 C HA 0.859 5.320 4.460 0.001 0.000 0.312 176 C C 0.041 175.135 174.990 0.174 0.000 2.149 176 C CA -0.664 58.488 59.018 0.224 0.000 1.586 176 C CB -0.541 27.318 27.740 0.198 0.000 3.087 176 C HN 0.740 nan 8.230 nan 0.000 0.531 177 A N 1.119 124.020 122.820 0.134 0.000 2.589 177 A HA 0.733 5.053 4.320 0.001 0.000 0.296 177 A C -1.189 176.441 177.584 0.076 0.000 1.062 177 A CA -0.369 51.736 52.037 0.114 0.000 0.686 177 A CB 0.678 19.744 19.000 0.111 0.000 1.282 177 A HN 0.450 nan 8.150 nan 0.000 0.404 178 N N -0.421 118.326 118.700 0.078 0.000 2.424 178 N HA 0.558 5.298 4.740 0.001 0.000 0.257 178 N C -0.546 174.965 175.510 0.001 0.000 1.250 178 N CA -0.219 52.837 53.050 0.010 0.000 0.946 178 N CB 1.018 39.510 38.487 0.008 0.000 1.175 178 N HN 0.638 nan 8.380 nan 0.000 0.477 179 L N 1.204 122.334 121.223 -0.155 0.000 2.346 179 L HA 0.620 4.961 4.340 0.001 0.000 0.276 179 L C -1.616 174.996 176.870 -0.430 0.000 1.006 179 L CA -0.487 54.232 54.840 -0.201 0.000 0.817 179 L CB 0.697 42.626 42.059 -0.216 0.000 1.272 179 L HN 0.426 nan 8.230 nan 0.000 0.421 180 F N 4.370 123.985 119.950 -0.558 0.000 2.577 180 F HA 0.689 5.216 4.527 0.001 0.000 0.318 180 F C -0.573 174.842 175.800 -0.643 0.000 1.065 180 F CA -0.674 56.917 58.000 -0.681 0.000 0.929 180 F CB 2.118 40.355 39.000 -1.271 0.000 1.237 180 F HN 0.312 nan 8.300 nan 0.000 0.468 181 L N 0.732 121.839 121.223 -0.193 0.000 2.350 181 L HA 0.828 5.168 4.340 0.001 0.000 0.260 181 L C -1.427 175.456 176.870 0.022 0.000 1.015 181 L CA -0.949 53.806 54.840 -0.142 0.000 0.821 181 L CB 1.871 43.838 42.059 -0.154 0.000 1.370 181 L HN 0.475 nan 8.230 nan 0.000 0.416 182 I N 1.102 121.671 120.570 -0.002 0.000 2.433 182 I HA 0.592 4.763 4.170 0.001 0.000 0.292 182 I C -0.645 175.517 176.117 0.075 0.000 1.001 182 I CA -0.292 61.020 61.300 0.021 0.000 1.119 182 I CB 1.904 39.773 38.000 -0.219 0.000 1.289 182 I HN 0.810 nan 8.210 nan 0.000 0.438 183 E N 6.592 126.902 120.200 0.183 0.000 2.274 183 E HA 0.254 4.604 4.350 0.001 0.000 0.269 183 E C -1.013 175.706 176.600 0.198 0.000 0.891 183 E CA -0.569 55.929 56.400 0.163 0.000 0.784 183 E CB 1.002 30.752 29.700 0.084 0.000 1.225 183 E HN 0.637 nan 8.360 nan 0.000 0.412 184 N N 4.340 123.136 118.700 0.161 0.000 2.725 184 N HA -0.218 4.522 4.740 0.001 0.000 0.251 184 N C -0.654 174.943 175.510 0.146 0.000 1.031 184 N CA 1.257 54.394 53.050 0.145 0.000 0.720 184 N CB -1.337 37.223 38.487 0.122 0.000 0.930 184 N HN 0.824 nan 8.380 nan 0.000 0.543 185 N N -2.034 116.771 118.700 0.176 0.000 2.741 185 N HA -0.223 4.517 4.740 0.001 0.000 0.251 185 N C -0.540 175.014 175.510 0.073 0.000 1.112 185 N CA 1.281 54.426 53.050 0.157 0.000 0.750 185 N CB -1.031 37.548 38.487 0.154 0.000 1.119 185 N HN 0.629 nan 8.380 nan 0.000 0.561 186 I N 0.817 121.422 120.570 0.058 0.000 2.509 186 I HA 0.350 4.520 4.170 0.001 0.000 0.293 186 I C 0.352 176.386 176.117 -0.138 0.000 1.020 186 I CA -0.724 60.532 61.300 -0.075 0.000 1.088 186 I CB 1.721 39.652 38.000 -0.115 0.000 1.267 186 I HN -0.154 nan 8.210 nan 0.000 0.430 187 L N 6.158 127.249 121.223 -0.221 0.000 2.334 187 L HA 0.426 4.766 4.340 0.001 0.000 0.277 187 L C -1.194 175.463 176.870 -0.355 0.000 1.075 187 L CA -0.228 54.542 54.840 -0.116 0.000 0.804 187 L CB 0.651 42.736 42.059 0.042 0.000 1.174 187 L HN 0.395 nan 8.230 nan 0.000 0.438 188 Y N 0.656 120.962 120.300 0.010 0.000 2.512 188 Y HA 0.639 5.190 4.550 0.000 0.000 0.348 188 Y C 0.115 175.902 175.900 -0.189 0.000 0.990 188 Y CA -0.738 57.319 58.100 -0.071 0.000 1.033 188 Y CB 2.550 40.956 38.460 -0.090 0.000 1.259 188 Y HN 0.414 nan 8.280 nan 0.000 0.461 189 T N 3.321 117.793 114.554 -0.137 0.000 2.932 189 T HA 0.471 4.821 4.350 0.001 0.000 0.318 189 T C -3.076 171.447 174.700 -0.295 0.000 1.265 189 T CA -2.078 59.758 62.100 -0.441 0.000 1.036 189 T CB 1.607 69.867 68.868 -1.014 0.000 1.209 189 T HN 0.170 nan 8.240 nan 0.000 0.484 190 P HA 0.210 nan 4.420 nan 0.000 0.267 190 P C -0.374 176.813 177.300 -0.189 0.000 1.200 190 P CA -0.109 62.860 63.100 -0.218 0.000 0.772 190 P CB 0.386 31.956 31.700 -0.217 0.000 0.855 191 R N 1.446 121.861 120.500 -0.140 0.000 2.641 191 R HA 0.083 4.423 4.340 0.001 0.000 0.269 191 R C 1.292 177.537 176.300 -0.093 0.000 1.074 191 R CA -0.570 55.467 56.100 -0.107 0.000 1.133 191 R CB 0.101 30.350 30.300 -0.084 0.000 1.029 191 R HN 0.253 nan 8.270 nan 0.000 0.488 192 V N 2.102 121.970 119.914 -0.076 0.000 2.490 192 V HA -0.230 3.890 4.120 0.001 0.000 0.250 192 V C 1.583 177.650 176.094 -0.044 0.000 1.061 192 V CA 1.868 64.131 62.300 -0.062 0.000 1.064 192 V CB -0.566 31.225 31.823 -0.053 0.000 0.670 192 V HN 0.733 nan 8.190 nan 0.000 0.461 193 E N 0.143 120.320 120.200 -0.038 0.000 2.333 193 E HA -0.170 4.181 4.350 0.001 0.000 0.198 193 E C 1.589 178.182 176.600 -0.011 0.000 1.007 193 E CA 0.954 57.341 56.400 -0.022 0.000 0.845 193 E CB -0.232 29.456 29.700 -0.020 0.000 0.766 193 E HN 0.585 nan 8.360 nan 0.000 0.507 194 D N -0.174 120.211 120.400 -0.025 0.000 2.371 194 D HA 0.015 4.655 4.640 0.001 0.000 0.221 194 D C 0.711 177.001 176.300 -0.016 0.000 0.986 194 D CA 1.007 55.002 54.000 -0.008 0.000 0.899 194 D CB 0.246 41.025 40.800 -0.035 0.000 0.902 194 D HN 0.264 nan 8.370 nan 0.000 0.530 195 G N 1.471 110.261 108.800 -0.017 0.000 2.600 195 G HA2 -0.179 3.781 3.960 0.001 0.000 0.251 195 G HA3 -0.179 3.781 3.960 0.001 0.000 0.251 195 G C 0.067 174.953 174.900 -0.023 0.000 1.142 195 G CA 0.140 45.242 45.100 0.003 0.000 0.994 195 G HN 0.420 nan 8.290 nan 0.000 0.511 196 I N -2.418 118.134 120.570 -0.029 0.000 3.002 196 I HA 0.807 4.977 4.170 0.001 0.000 0.310 196 I C 0.113 176.219 176.117 -0.019 0.000 1.087 196 I CA -1.871 59.405 61.300 -0.041 0.000 1.017 196 I CB 1.839 39.791 38.000 -0.080 0.000 1.226 196 I HN 0.010 nan 8.210 nan 0.000 0.443 197 L N 4.937 126.154 121.223 -0.010 0.000 2.410 197 L HA 0.369 4.709 4.340 0.001 0.000 0.273 197 L C -2.102 174.751 176.870 -0.028 0.000 1.144 197 L CA -1.551 53.283 54.840 -0.008 0.000 0.863 197 L CB 0.515 42.588 42.059 0.022 0.000 1.140 197 L HN 0.534 nan 8.230 nan 0.000 0.463 198 P HA 0.095 nan 4.420 nan 0.000 0.263 198 P C 0.232 177.508 177.300 -0.040 0.000 1.601 198 P CA -0.279 62.793 63.100 -0.047 0.000 1.161 198 P CB -0.003 31.663 31.700 -0.057 0.000 1.730 199 G N 2.771 111.561 108.800 -0.017 0.000 2.432 199 G HA2 0.052 4.012 3.960 0.001 0.000 0.239 199 G HA3 0.052 4.012 3.960 0.001 0.000 0.239 199 G C 1.131 176.017 174.900 -0.023 0.000 1.291 199 G CA -0.556 44.545 45.100 0.001 0.000 0.863 199 G HN 0.340 nan 8.290 nan 0.000 0.560 200 I N 1.075 121.609 120.570 -0.059 0.000 2.252 200 I HA -0.163 4.008 4.170 0.001 0.000 0.245 200 I C 2.889 178.936 176.117 -0.117 0.000 1.102 200 I CA 1.425 62.647 61.300 -0.130 0.000 1.385 200 I CB -0.193 37.654 38.000 -0.255 0.000 1.064 200 I HN 0.512 nan 8.210 nan 0.000 0.414 201 T N 0.319 114.850 114.554 -0.038 0.000 2.777 201 T HA -0.189 4.162 4.350 0.001 0.000 0.266 201 T C 1.978 176.709 174.700 0.052 0.000 1.040 201 T CA 1.123 63.215 62.100 -0.013 0.000 1.141 201 T CB -0.310 68.595 68.868 0.061 0.000 0.868 201 T HN 0.312 nan 8.240 nan 0.000 0.444 202 R N 1.302 121.886 120.500 0.141 0.000 2.094 202 R HA -0.135 4.206 4.340 0.001 0.000 0.239 202 R C 2.578 178.991 176.300 0.187 0.000 1.137 202 R CA 1.768 58.041 56.100 0.290 0.000 0.943 202 R CB -0.580 29.841 30.300 0.201 0.000 0.850 202 R HN 0.376 nan 8.270 nan 0.000 0.433 203 A N 1.080 123.931 122.820 0.052 0.000 1.902 203 A HA -0.156 4.164 4.320 0.001 0.000 0.217 203 A C 2.231 179.793 177.584 -0.036 0.000 1.181 203 A CA 1.519 53.558 52.037 0.002 0.000 0.623 203 A CB -0.464 18.509 19.000 -0.044 0.000 0.818 203 A HN 0.415 nan 8.150 nan 0.000 0.443 204 R N -1.221 119.218 120.500 -0.100 0.000 2.091 204 R HA -0.118 4.222 4.340 0.001 0.000 0.238 204 R C 1.960 178.233 176.300 -0.044 0.000 1.136 204 R CA 1.351 57.353 56.100 -0.163 0.000 0.959 204 R CB -0.479 29.659 30.300 -0.270 0.000 0.856 204 R HN 0.399 nan 8.270 nan 0.000 0.437 205 L N 0.773 122.019 121.223 0.038 0.000 2.056 205 L HA -0.101 4.239 4.340 0.001 0.000 0.207 205 L C 2.076 178.995 176.870 0.082 0.000 1.078 205 L CA 1.521 56.394 54.840 0.056 0.000 0.749 205 L CB -0.487 41.502 42.059 -0.117 0.000 0.901 205 L HN 0.158 nan 8.230 nan 0.000 0.433 206 I N -1.655 118.984 120.570 0.116 0.000 2.208 206 I HA -0.366 3.804 4.170 0.001 0.000 0.245 206 I C 2.688 178.835 176.117 0.051 0.000 1.097 206 I CA 1.574 62.941 61.300 0.112 0.000 1.363 206 I CB -0.429 37.636 38.000 0.110 0.000 1.051 206 I HN 0.259 nan 8.210 nan 0.000 0.413 207 S N -0.210 115.486 115.700 -0.006 0.000 2.356 207 S HA -0.226 4.245 4.470 0.001 0.000 0.223 207 S C 2.176 176.763 174.600 -0.022 0.000 1.032 207 S CA 1.306 59.471 58.200 -0.058 0.000 1.005 207 S CB -0.347 62.761 63.200 -0.153 0.000 0.867 207 S HN 0.420 nan 8.310 nan 0.000 0.449 208 H N 0.193 119.292 119.070 0.049 0.000 2.352 208 H HA -0.072 4.484 4.556 0.001 0.000 0.299 208 H C 2.561 177.979 175.328 0.150 0.000 1.097 208 H CA 1.532 57.646 56.048 0.110 0.000 1.311 208 H CB -0.955 28.827 29.762 0.034 0.000 1.377 208 H HN 0.456 nan 8.280 nan 0.000 0.504 209 C N 0.767 120.184 119.300 0.195 0.000 2.432 209 C HA -0.142 4.318 4.460 0.001 0.000 0.277 209 C C 2.859 177.920 174.990 0.119 0.000 1.249 209 C CA 0.872 59.973 59.018 0.139 0.000 1.725 209 C CB -0.812 26.981 27.740 0.088 0.000 2.028 209 C HN 0.600 nan 8.230 nan 0.000 0.477 210 Q N 0.091 119.939 119.800 0.080 0.000 2.096 210 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 210 Q C 2.275 178.292 176.000 0.029 0.000 0.982 210 Q CA 1.668 57.495 55.803 0.040 0.000 0.850 210 Q CB -0.216 28.531 28.738 0.015 0.000 0.901 210 Q HN 0.710 nan 8.270 nan 0.000 0.422 211 Q N -0.621 119.203 119.800 0.041 0.000 2.170 211 Q HA -0.136 4.204 4.340 0.001 0.000 0.203 211 Q C 0.970 176.848 176.000 -0.202 0.000 0.976 211 Q CA 0.899 56.668 55.803 -0.056 0.000 0.858 211 Q CB 0.152 28.877 28.738 -0.023 0.000 0.907 211 Q HN 0.499 nan 8.270 nan 0.000 0.433 212 H N 0.144 119.247 119.070 0.055 0.000 2.505 212 H HA 0.238 4.794 4.556 0.001 0.000 0.289 212 H C -0.249 175.098 175.328 0.033 0.000 1.052 212 H CA 0.011 56.089 56.048 0.050 0.000 1.156 212 H CB 0.299 30.099 29.762 0.063 0.000 1.507 212 H HN 0.130 nan 8.280 nan 0.000 0.548 216 V N 4.701 124.560 119.914 -0.091 0.000 2.524 216 V HA 0.607 4.728 4.120 0.001 0.000 0.297 216 V C -1.641 174.378 176.094 -0.126 0.000 1.035 216 V CA -0.269 61.972 62.300 -0.098 0.000 0.867 216 V CB 1.667 33.501 31.823 0.018 0.000 1.004 216 V HN 0.801 nan 8.190 nan 0.000 0.426 217 Q N 4.885 124.548 119.800 -0.228 0.000 2.333 217 Q HA 0.482 4.822 4.340 0.001 0.000 0.265 217 Q C -0.721 175.241 176.000 -0.064 0.000 0.989 217 Q CA -0.215 55.496 55.803 -0.154 0.000 0.842 217 Q CB 2.164 30.776 28.738 -0.211 0.000 1.262 217 Q HN 0.774 nan 8.270 nan 0.000 0.451 218 E N 3.806 123.976 120.200 -0.049 0.000 2.001 218 E HA 0.460 4.811 4.350 0.001 0.000 0.279 218 E C 0.027 176.598 176.600 -0.049 0.000 1.045 218 E CA -0.158 56.203 56.400 -0.065 0.000 0.833 218 E CB 0.502 30.160 29.700 -0.069 0.000 1.077 218 E HN 0.504 nan 8.360 nan 0.000 0.397 219 I N -1.828 118.713 120.570 -0.049 0.000 3.102 219 I HA 0.464 4.634 4.170 0.001 0.000 0.310 219 I C -0.443 175.592 176.117 -0.137 0.000 1.246 219 I CA -1.183 60.080 61.300 -0.062 0.000 0.979 219 I CB 2.149 40.149 38.000 0.001 0.000 1.267 219 I HN 0.001 nan 8.210 nan 0.000 0.451 220 S N 3.165 118.730 115.700 -0.226 0.000 2.531 220 S HA 0.556 5.026 4.470 0.001 0.000 0.279 220 S C -0.342 174.035 174.600 -0.372 0.000 1.305 220 S CA -0.336 57.604 58.200 -0.434 0.000 1.058 220 S CB 0.205 62.898 63.200 -0.844 0.000 0.899 220 S HN 0.354 nan 8.310 nan 0.000 0.493 221 L N 3.361 124.424 121.223 -0.266 0.000 2.356 221 L HA 0.422 4.763 4.340 0.001 0.000 0.277 221 L C 0.798 177.706 176.870 0.063 0.000 0.996 221 L CA -0.798 53.970 54.840 -0.120 0.000 0.822 221 L CB 1.871 43.858 42.059 -0.119 0.000 1.256 221 L HN 0.660 nan 8.230 nan 0.000 0.413 222 T N -1.788 112.833 114.554 0.112 0.000 2.788 222 T HA 0.132 4.483 4.350 0.001 0.000 0.287 222 T C 0.994 175.813 174.700 0.198 0.000 1.007 222 T CA -0.564 61.659 62.100 0.206 0.000 1.005 222 T CB 1.450 70.394 68.868 0.127 0.000 1.012 222 T HN 0.650 nan 8.240 nan 0.000 0.530 223 K N 0.387 120.923 120.400 0.226 0.000 2.103 223 K HA -0.151 4.169 4.320 0.001 0.000 0.207 223 K C 2.299 178.961 176.600 0.103 0.000 1.048 223 K CA 1.451 57.858 56.287 0.199 0.000 0.930 223 K CB -0.178 32.294 32.500 -0.047 0.000 0.716 223 K HN 0.717 nan 8.250 nan 0.000 0.444 224 K N 0.236 120.668 120.400 0.053 0.000 2.097 224 K HA -0.149 4.171 4.320 0.001 0.000 0.206 224 K C 2.015 178.634 176.600 0.031 0.000 1.049 224 K CA 1.008 57.314 56.287 0.032 0.000 0.933 224 K CB 0.080 32.586 32.500 0.010 0.000 0.717 224 K HN 0.011 nan 8.250 nan 0.000 0.442 225 R N 0.788 121.295 120.500 0.012 0.000 2.091 225 R HA -0.090 4.250 4.340 0.001 0.000 0.238 225 R C 2.253 178.546 176.300 -0.013 0.000 1.136 225 R CA 1.270 57.345 56.100 -0.041 0.000 0.959 225 R CB -0.641 29.593 30.300 -0.110 0.000 0.856 225 R HN 0.384 nan 8.270 nan 0.000 0.437 226 I N 0.551 121.144 120.570 0.038 0.000 2.233 226 I HA -0.203 3.967 4.170 0.001 0.000 0.243 226 I C 2.071 178.322 176.117 0.223 0.000 1.093 226 I CA 1.119 62.460 61.300 0.068 0.000 1.380 226 I CB -0.358 37.708 38.000 0.109 0.000 1.067 226 I HN 0.190 nan 8.210 nan 0.000 0.413 227 E N 0.793 121.117 120.200 0.207 0.000 2.118 227 E HA -0.244 4.106 4.350 0.001 0.000 0.195 227 E C 0.988 177.707 176.600 0.198 0.000 0.992 227 E CA 1.279 57.801 56.400 0.204 0.000 0.804 227 E CB -0.054 29.697 29.700 0.086 0.000 0.741 227 E HN 0.454 nan 8.360 nan 0.000 0.458 228 D N -0.173 120.310 120.400 0.138 0.000 2.339 228 D HA 0.108 4.748 4.640 0.001 0.000 0.217 228 D C -0.028 176.350 176.300 0.130 0.000 1.050 228 D CA 0.106 54.170 54.000 0.107 0.000 0.856 228 D CB 0.116 40.942 40.800 0.044 0.000 0.922 228 D HN 0.068 nan 8.370 nan 0.000 0.518 229 A N 0.717 123.641 122.820 0.174 0.000 2.386 229 A HA 0.109 4.429 4.320 0.001 0.000 0.248 229 A C 1.029 178.710 177.584 0.161 0.000 1.082 229 A CA -0.298 51.789 52.037 0.084 0.000 0.789 229 A CB 0.641 19.594 19.000 -0.078 0.000 1.025 229 A HN -0.122 nan 8.150 nan 0.000 0.490 230 D N 0.360 120.834 120.400 0.122 0.000 2.117 230 D HA 0.206 4.847 4.640 0.001 0.000 0.198 230 D C 0.770 177.176 176.300 0.177 0.000 0.982 230 D CA 2.106 56.213 54.000 0.178 0.000 0.828 230 D CB -0.032 40.895 40.800 0.212 0.000 0.967 230 D HN 0.752 nan 8.370 nan 0.000 0.464 231 A N -0.510 122.336 122.820 0.042 0.000 2.606 231 A HA 0.607 4.928 4.320 0.001 0.000 0.293 231 A C -1.427 176.034 177.584 -0.205 0.000 1.082 231 A CA -0.567 51.456 52.037 -0.024 0.000 0.685 231 A CB 1.822 20.884 19.000 0.103 0.000 1.284 231 A HN -0.106 nan 8.150 nan 0.000 0.408 232 V N 0.986 120.745 119.914 -0.259 0.000 2.760 232 V HA 0.800 4.920 4.120 0.001 0.000 0.309 232 V C -1.039 175.043 176.094 -0.020 0.000 1.077 232 V CA -0.399 61.715 62.300 -0.310 0.000 0.910 232 V CB 1.435 32.867 31.823 -0.652 0.000 1.008 232 V HN 1.290 nan 8.190 nan 0.000 0.424 233 F N 2.765 122.684 119.950 -0.052 0.000 2.662 233 F HA 0.903 5.430 4.527 0.001 0.000 0.312 233 F C -1.643 174.197 175.800 0.065 0.000 1.113 233 F CA -1.256 56.740 58.000 -0.006 0.000 0.951 233 F CB 1.436 40.420 39.000 -0.027 0.000 1.344 233 F HN 0.304 nan 8.300 nan 0.000 0.462 234 L N 1.342 122.754 121.223 0.315 0.000 2.319 234 L HA 0.878 5.218 4.340 0.001 0.000 0.267 234 L C -0.521 176.537 176.870 0.313 0.000 1.011 234 L CA -0.988 53.988 54.840 0.227 0.000 0.818 234 L CB 2.526 44.662 42.059 0.128 0.000 1.316 234 L HN 0.951 nan 8.230 nan 0.000 0.432 235 T N -1.011 113.703 114.554 0.267 0.000 2.916 235 T HA 0.730 5.080 4.350 0.001 0.000 0.298 235 T C -0.911 173.893 174.700 0.173 0.000 1.031 235 T CA -0.815 61.425 62.100 0.233 0.000 0.993 235 T CB 2.050 71.089 68.868 0.285 0.000 1.045 235 T HN 0.757 nan 8.240 nan 0.000 0.454 236 N N 0.454 119.241 118.700 0.146 0.000 3.020 236 N HA 0.384 5.125 4.740 0.001 0.000 0.248 236 N C 0.449 176.045 175.510 0.144 0.000 1.480 236 N CA -0.863 52.271 53.050 0.141 0.000 0.874 236 N CB 0.677 39.249 38.487 0.141 0.000 1.433 236 N HN 0.334 nan 8.380 nan 0.000 0.530 237 S N -0.440 115.362 115.700 0.170 0.000 2.383 237 S HA 0.058 4.529 4.470 0.001 0.000 0.227 237 S C 1.517 176.227 174.600 0.182 0.000 1.026 237 S CA 0.863 59.189 58.200 0.209 0.000 0.981 237 S CB -0.498 62.888 63.200 0.311 0.000 0.818 237 S HN 0.492 nan 8.310 nan 0.000 0.472 238 L N 0.693 121.985 121.223 0.114 0.000 2.131 238 L HA 0.017 4.357 4.340 0.001 0.000 0.206 238 L C 2.334 179.325 176.870 0.201 0.000 1.087 238 L CA 0.840 55.705 54.840 0.041 0.000 0.767 238 L CB -0.279 41.587 42.059 -0.322 0.000 0.917 238 L HN 0.244 nan 8.230 nan 0.000 0.441 239 Q N -0.405 119.491 119.800 0.159 0.000 2.352 239 Q HA 0.216 4.556 4.340 0.001 0.000 0.212 239 Q C 1.213 177.286 176.000 0.122 0.000 0.888 239 Q CA 0.715 56.617 55.803 0.165 0.000 0.934 239 Q CB 0.983 29.797 28.738 0.127 0.000 1.093 239 Q HN 0.457 nan 8.270 nan 0.000 0.523 240 G N 1.888 110.759 108.800 0.117 0.000 2.527 240 G HA2 -0.313 3.648 3.960 0.001 0.000 0.268 240 G HA3 -0.313 3.648 3.960 0.001 0.000 0.268 240 G C -0.075 174.865 174.900 0.066 0.000 1.175 240 G CA -0.219 44.930 45.100 0.083 0.000 0.962 240 G HN 0.260 nan 8.290 nan 0.000 0.560 241 I N 1.427 122.001 120.570 0.006 0.000 2.471 241 I HA 0.451 4.621 4.170 0.001 0.000 0.286 241 I C 0.722 176.844 176.117 0.008 0.000 1.079 241 I CA -0.098 61.190 61.300 -0.022 0.000 1.398 241 I CB 1.163 39.020 38.000 -0.239 0.000 1.403 241 I HN 0.513 nan 8.210 nan 0.000 0.530 242 R N 6.630 127.181 120.500 0.085 0.000 2.393 242 R HA 0.423 4.763 4.340 0.001 0.000 0.315 242 R C -0.727 175.638 176.300 0.107 0.000 0.952 242 R CA -0.584 55.555 56.100 0.066 0.000 0.842 242 R CB 0.933 31.270 30.300 0.061 0.000 1.163 242 R HN 0.487 nan 8.270 nan 0.000 0.450 243 R N 2.003 122.543 120.500 0.068 0.000 2.641 243 R HA 0.338 4.678 4.340 0.001 0.000 0.269 243 R C -0.586 175.778 176.300 0.107 0.000 1.074 243 R CA -0.454 55.708 56.100 0.103 0.000 1.133 243 R CB 0.990 31.334 30.300 0.073 0.000 1.029 243 R HN 0.254 nan 8.270 nan 0.000 0.488 244 V N 4.139 124.128 119.914 0.126 0.000 2.409 244 V HA 0.057 4.177 4.120 0.001 0.000 0.291 244 V C 0.473 176.701 176.094 0.224 0.000 1.020 244 V CA -0.342 62.039 62.300 0.135 0.000 0.848 244 V CB 1.502 33.370 31.823 0.074 0.000 0.990 244 V HN 0.649 nan 8.190 nan 0.000 0.430 245 L N 4.946 126.303 121.223 0.223 0.000 2.162 245 L HA 0.281 4.621 4.340 0.001 0.000 0.205 245 L C 0.955 177.990 176.870 0.276 0.000 1.086 245 L CA 1.474 56.454 54.840 0.233 0.000 0.778 245 L CB 0.249 42.401 42.059 0.154 0.000 0.928 245 L HN 0.841 nan 8.230 nan 0.000 0.446 246 S N -1.200 114.661 115.700 0.268 0.000 2.547 246 S HA 0.553 5.024 4.470 0.001 0.000 0.270 246 S C -1.371 173.355 174.600 0.211 0.000 1.150 246 S CA -0.818 57.468 58.200 0.143 0.000 0.850 246 S CB 1.487 64.696 63.200 0.016 0.000 1.118 246 S HN 0.106 nan 8.310 nan 0.000 0.461 247 L N 2.578 123.898 121.223 0.162 0.000 2.342 247 L HA 0.603 4.943 4.340 0.001 0.000 0.276 247 L C -0.016 176.877 176.870 0.038 0.000 0.997 247 L CA 0.579 55.512 54.840 0.154 0.000 0.838 247 L CB 0.142 42.370 42.059 0.281 0.000 1.224 247 L HN 0.969 nan 8.230 nan 0.000 0.416 248 D N 2.276 122.687 120.400 0.019 0.000 3.608 248 D HA -0.328 4.313 4.640 0.001 0.000 0.152 248 D C 0.640 176.919 176.300 -0.035 0.000 0.971 248 D CA 1.862 55.853 54.000 -0.014 0.000 1.072 248 D CB -0.352 40.434 40.800 -0.023 0.000 0.507 248 D HN 0.824 nan 8.370 nan 0.000 0.520 249 N N 1.395 120.064 118.700 -0.053 0.000 2.398 249 N HA -0.009 4.731 4.740 0.001 0.000 0.188 249 N C 0.429 175.871 175.510 -0.114 0.000 1.122 249 N CA 0.242 53.251 53.050 -0.068 0.000 0.866 249 N CB 0.309 38.763 38.487 -0.056 0.000 0.970 249 N HN 0.349 nan 8.380 nan 0.000 0.462 250 I N 2.203 122.674 120.570 -0.165 0.000 2.352 250 I HA 0.298 4.468 4.170 0.001 0.000 0.290 250 I C 0.464 176.275 176.117 -0.511 0.000 1.036 250 I CA -0.940 60.172 61.300 -0.313 0.000 1.336 250 I CB 0.853 38.654 38.000 -0.332 0.000 1.407 250 I HN -0.059 nan 8.210 nan 0.000 0.497 251 I N 6.505 126.797 120.570 -0.465 0.000 2.392 251 I HA 0.327 4.497 4.170 0.001 0.000 0.295 251 I C -0.522 175.284 176.117 -0.518 0.000 0.985 251 I CA -0.488 60.577 61.300 -0.390 0.000 1.221 251 I CB 1.151 39.056 38.000 -0.157 0.000 1.366 251 I HN 0.247 nan 8.210 nan 0.000 0.467 252 F N 3.016 122.992 119.950 0.044 0.000 2.458 252 F HA 0.344 4.871 4.527 0.001 0.000 0.330 252 F C 0.520 176.355 175.800 0.060 0.000 1.082 252 F CA -1.014 57.019 58.000 0.055 0.000 0.995 252 F CB 0.899 39.939 39.000 0.065 0.000 1.170 252 F HN 0.362 nan 8.300 nan 0.000 0.478 253 E N 0.833 121.189 120.200 0.261 0.000 2.376 253 E HA 0.160 4.511 4.350 0.001 0.000 0.266 253 E C 0.511 177.234 176.600 0.205 0.000 1.009 253 E CA -0.068 56.443 56.400 0.185 0.000 0.902 253 E CB 1.063 30.854 29.700 0.151 0.000 0.972 253 E HN 0.497 nan 8.360 nan 0.000 0.439 254 V N 1.488 121.497 119.914 0.158 0.000 3.052 254 V HA 0.174 4.294 4.120 0.001 0.000 0.254 254 V C 0.381 176.546 176.094 0.120 0.000 1.100 254 V CA 0.178 62.563 62.300 0.143 0.000 1.112 254 V CB -0.342 31.553 31.823 0.121 0.000 0.738 254 V HN 0.436 nan 8.190 nan 0.000 0.469 255 N N 1.733 120.497 118.700 0.106 0.000 2.529 255 N HA 0.347 5.087 4.740 0.001 0.000 0.278 255 N C -0.861 174.735 175.510 0.145 0.000 1.146 255 N CA 0.150 53.253 53.050 0.088 0.000 0.980 255 N CB 0.445 38.959 38.487 0.044 0.000 1.124 255 N HN 0.587 nan 8.380 nan 0.000 0.458 256 H N 1.248 120.329 119.070 0.018 0.000 3.123 256 H HA 0.174 4.730 4.556 0.001 0.000 0.346 256 H C -2.176 173.146 175.328 -0.010 0.000 1.138 256 H CA -1.003 55.057 56.048 0.019 0.000 1.273 256 H CB 2.194 31.984 29.762 0.046 0.000 1.926 256 H HN 0.201 nan 8.280 nan 0.000 0.524 257 P HA -0.056 nan 4.420 nan 0.000 0.218 257 P C 1.697 179.070 177.300 0.122 0.000 1.148 257 P CA 1.070 64.189 63.100 0.033 0.000 0.822 257 P CB 0.395 32.065 31.700 -0.050 0.000 0.784 258 I N -1.444 119.324 120.570 0.330 0.000 2.315 258 I HA -0.207 3.963 4.170 0.001 0.000 0.248 258 I C 2.215 178.312 176.117 -0.033 0.000 1.117 258 I CA 1.271 62.645 61.300 0.123 0.000 1.404 258 I CB -0.439 37.602 38.000 0.067 0.000 1.071 258 I HN -0.107 nan 8.210 nan 0.000 0.419 259 I N 0.527 121.069 120.570 -0.047 0.000 2.202 259 I HA -0.291 3.879 4.170 0.001 0.000 0.242 259 I C 2.120 178.125 176.117 -0.187 0.000 1.091 259 I CA 1.301 62.451 61.300 -0.251 0.000 1.368 259 I CB -0.517 37.349 38.000 -0.223 0.000 1.058 259 I HN 0.219 nan 8.210 nan 0.000 0.410 260 D N 1.038 121.389 120.400 -0.083 0.000 2.133 260 D HA -0.248 4.393 4.640 0.001 0.000 0.195 260 D C 2.058 178.325 176.300 -0.056 0.000 0.997 260 D CA 1.424 55.386 54.000 -0.063 0.000 0.840 260 D CB -0.231 40.543 40.800 -0.043 0.000 0.947 260 D HN 0.318 nan 8.370 nan 0.000 0.452 261 K N 0.574 120.936 120.400 -0.063 0.000 2.026 261 K HA -0.078 4.243 4.320 0.001 0.000 0.208 261 K C 2.369 178.924 176.600 -0.075 0.000 1.048 261 K CA 0.656 56.910 56.287 -0.056 0.000 0.929 261 K CB -0.134 32.325 32.500 -0.069 0.000 0.713 261 K HN 0.069 nan 8.250 nan 0.000 0.439 262 L N 0.772 121.903 121.223 -0.154 0.000 2.083 262 L HA -0.167 4.173 4.340 0.001 0.000 0.209 262 L C 2.384 179.120 176.870 -0.223 0.000 1.083 262 L CA 0.999 55.704 54.840 -0.225 0.000 0.752 262 L CB -0.336 41.541 42.059 -0.303 0.000 0.899 262 L HN 0.243 nan 8.230 nan 0.000 0.433 263 I N -0.896 119.565 120.570 -0.182 0.000 2.226 263 I HA -0.338 3.832 4.170 0.001 0.000 0.245 263 I C 2.484 178.555 176.117 -0.077 0.000 1.100 263 I CA 1.388 62.609 61.300 -0.133 0.000 1.374 263 I CB -0.292 37.647 38.000 -0.101 0.000 1.057 263 I HN 0.150 nan 8.210 nan 0.000 0.413 264 F N 1.679 121.528 119.950 -0.168 0.000 2.069 264 F HA -0.245 4.282 4.527 0.001 0.000 0.298 264 F C 2.191 177.878 175.800 -0.187 0.000 1.113 264 F CA 1.776 59.688 58.000 -0.148 0.000 1.214 264 F CB -0.389 38.528 39.000 -0.138 0.000 0.978 264 F HN -0.117 nan 8.300 nan 0.000 0.474 265 L N -0.224 120.796 121.223 -0.338 0.000 2.017 265 L HA -0.243 4.097 4.340 0.001 0.000 0.208 265 L C 2.551 179.043 176.870 -0.630 0.000 1.073 265 L CA 1.236 55.714 54.840 -0.604 0.000 0.745 265 L CB -0.839 40.806 42.059 -0.691 0.000 0.894 265 L HN 0.225 nan 8.230 nan 0.000 0.432 266 L N -0.317 120.651 121.223 -0.426 0.000 2.141 266 L HA -0.179 4.162 4.340 0.001 0.000 0.209 266 L C 2.178 178.985 176.870 -0.104 0.000 1.094 266 L CA 0.756 55.482 54.840 -0.190 0.000 0.763 266 L CB -0.502 41.496 42.059 -0.101 0.000 0.908 266 L HN 0.357 nan 8.230 nan 0.000 0.437 267 N N -0.161 118.431 118.700 -0.180 0.000 2.331 267 N HA -0.141 4.600 4.740 0.001 0.000 0.180 267 N C 1.815 177.234 175.510 -0.151 0.000 1.019 267 N CA 0.799 53.770 53.050 -0.133 0.000 0.881 267 N CB -0.014 38.394 38.487 -0.131 0.000 0.972 267 N HN 0.420 nan 8.380 nan 0.000 0.435 268 Q N 0.420 120.062 119.800 -0.263 0.000 2.061 268 Q HA -0.131 4.210 4.340 0.001 0.000 0.204 268 Q C 1.033 177.009 176.000 -0.041 0.000 0.984 268 Q CA 1.357 57.046 55.803 -0.191 0.000 0.846 268 Q CB -0.065 28.532 28.738 -0.234 0.000 0.902 268 Q HN 0.312 nan 8.270 nan 0.000 0.421 269 D N 0.590 121.016 120.400 0.043 0.000 2.149 269 D HA -0.096 4.544 4.640 0.001 0.000 0.198 269 D C 1.020 177.401 176.300 0.135 0.000 0.990 269 D CA 1.513 55.628 54.000 0.191 0.000 0.839 269 D CB -0.287 40.786 40.800 0.455 0.000 0.948 269 D HN 0.442 nan 8.370 nan 0.000 0.460 270 E N 0.000 120.267 120.200 0.112 0.000 2.725 270 E HA 0.000 4.350 4.350 0.001 0.000 0.291 270 E CA 0.000 56.454 56.400 0.090 0.000 0.976 270 E CB 0.000 29.759 29.700 0.098 0.000 0.812 270 E HN 0.000 nan 8.360 nan 0.000 0.440