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 1sfr_1_A DATA FIRST_RESID 0 DATA SEQUENCE AFSRPGLPVE YLQVPSPSMG RDIKVQFQSG GANSPALYLL DGLRAQDDFS DATA SEQUENCE GWDINTPAFE WYDQSGLSVV MPVGGQSSFY SDWYQPAcGK AGcQTYKWET DATA SEQUENCE FLTSELPGWL QANRHVKPTG SAVVGLSMAA SSALTLAIYH PQQFVYAGAM DATA SEQUENCE SGLLDPSQAM GPTLIGLAMG DAGGYKASDM WGPKEDPAWQ RNDPLLNVGK DATA SEQUENCE LIANNTRVWV YCGNGKPSDL GGNNLPAKFL EGFVRTSNIK FQDAYNAGGG DATA SEQUENCE HNGVFDFPDS GTHSWEYWGA QLNAMKPDLQ RALGATPN 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.095 177.584 -0.814 0.000 1.274 0 A CA 0.000 51.643 52.037 -0.657 0.000 0.836 0 A CB 0.000 18.556 19.000 -0.740 0.000 0.831 1 F N 1.421 121.200 119.950 -0.286 0.000 2.429 1 F HA 0.362 4.889 4.527 -0.000 0.000 0.348 1 F C 1.806 177.597 175.800 -0.016 0.000 1.109 1 F CA 0.864 58.778 58.000 -0.143 0.000 1.232 1 F CB 1.641 40.601 39.000 -0.066 0.000 1.157 1 F HN 0.580 nan 8.300 nan 0.000 0.564 2 S N 1.742 117.608 115.700 0.277 0.000 2.406 2 S HA 0.071 4.541 4.470 -0.000 0.000 0.228 2 S C 0.556 175.295 174.600 0.232 0.000 1.020 2 S CA 0.725 59.139 58.200 0.358 0.000 0.965 2 S CB -0.046 63.311 63.200 0.261 0.000 0.798 2 S HN 0.396 nan 8.310 nan 0.000 0.488 3 R N 0.438 121.044 120.500 0.178 0.000 2.680 3 R HA 0.348 4.688 4.340 -0.000 0.000 0.269 3 R C -3.256 173.072 176.300 0.046 0.000 1.026 3 R CA -1.815 54.344 56.100 0.098 0.000 0.889 3 R CB 0.707 31.041 30.300 0.056 0.000 1.241 3 R HN 0.044 nan 8.270 nan 0.000 0.463 4 P HA 0.104 nan 4.420 nan 0.000 0.271 4 P C 0.564 177.815 177.300 -0.081 0.000 1.216 4 P CA 0.508 63.571 63.100 -0.061 0.000 0.771 4 P CB 0.785 32.462 31.700 -0.038 0.000 0.864 5 G N 1.780 110.495 108.800 -0.142 0.000 2.199 5 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.254 5 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.254 5 G C -0.193 174.647 174.900 -0.099 0.000 0.982 5 G CA -0.123 44.908 45.100 -0.115 0.000 0.632 5 G HN 0.507 nan 8.290 nan 0.000 0.529 6 L N 1.007 122.175 121.223 -0.092 0.000 2.362 6 L HA 0.446 4.786 4.340 -0.000 0.000 0.271 6 L C -1.035 175.831 176.870 -0.006 0.000 1.002 6 L CA -1.982 52.833 54.840 -0.043 0.000 0.818 6 L CB 2.388 44.438 42.059 -0.014 0.000 1.298 6 L HN -0.089 nan 8.230 nan 0.000 0.420 7 P HA -0.022 nan 4.420 nan 0.000 0.237 7 P C 0.324 177.705 177.300 0.134 0.000 1.178 7 P CA 0.319 63.507 63.100 0.147 0.000 0.766 7 P CB 0.316 32.040 31.700 0.040 0.000 0.876 8 V N 1.543 121.423 119.914 -0.057 0.000 2.572 8 V HA 0.041 4.160 4.120 -0.000 0.000 0.291 8 V C 0.740 176.743 176.094 -0.152 0.000 1.039 8 V CA 0.439 62.532 62.300 -0.344 0.000 1.055 8 V CB 0.133 31.628 31.823 -0.547 0.000 0.969 8 V HN 0.116 nan 8.190 nan 0.000 0.482 9 E N 3.313 123.362 120.200 -0.252 0.000 2.299 9 E HA 0.608 4.958 4.350 -0.000 0.000 0.265 9 E C -1.596 174.979 176.600 -0.042 0.000 0.911 9 E CA -0.773 55.462 56.400 -0.276 0.000 0.789 9 E CB 2.445 31.909 29.700 -0.394 0.000 1.246 9 E HN 0.724 nan 8.360 nan 0.000 0.427 10 Y N -0.231 120.040 120.300 -0.050 0.000 2.376 10 Y HA 0.679 5.229 4.550 -0.000 0.000 0.340 10 Y C -1.163 174.715 175.900 -0.038 0.000 0.965 10 Y CA -1.134 56.972 58.100 0.009 0.000 1.078 10 Y CB 0.649 39.137 38.460 0.045 0.000 1.193 10 Y HN 0.241 nan 8.280 nan 0.000 0.452 11 L N 3.610 124.874 121.223 0.069 0.000 2.323 11 L HA 0.555 4.895 4.340 -0.000 0.000 0.265 11 L C -0.623 176.186 176.870 -0.100 0.000 1.012 11 L CA -1.350 53.440 54.840 -0.084 0.000 0.820 11 L CB 2.277 44.203 42.059 -0.222 0.000 1.334 11 L HN 0.547 nan 8.230 nan 0.000 0.427 12 Q N 2.193 121.881 119.800 -0.187 0.000 2.508 12 Q HA 0.349 4.689 4.340 -0.000 0.000 0.247 12 Q C -1.065 174.700 176.000 -0.392 0.000 1.047 12 Q CA -0.339 55.349 55.803 -0.192 0.000 0.783 12 Q CB 2.034 30.718 28.738 -0.090 0.000 1.172 12 Q HN 0.327 nan 8.270 nan 0.000 0.515 13 V N 5.281 124.911 119.914 -0.473 0.000 2.385 13 V HA 0.261 4.381 4.120 -0.000 0.000 0.269 13 V C -1.853 174.052 176.094 -0.314 0.000 1.043 13 V CA -1.574 60.312 62.300 -0.689 0.000 0.906 13 V CB 1.106 32.586 31.823 -0.572 0.000 0.995 13 V HN 0.462 nan 8.190 nan 0.000 0.467 14 P HA 0.084 nan 4.420 nan 0.000 0.271 14 P C -0.437 176.860 177.300 -0.004 0.000 1.216 14 P CA 0.033 63.077 63.100 -0.094 0.000 0.771 14 P CB 1.153 32.844 31.700 -0.015 0.000 0.864 15 S N 3.560 119.229 115.700 -0.052 0.000 2.653 15 S HA 0.423 4.893 4.470 -0.000 0.000 0.272 15 S C -1.830 172.749 174.600 -0.035 0.000 1.221 15 S CA -1.888 56.304 58.200 -0.013 0.000 1.149 15 S CB 0.658 63.715 63.200 -0.238 0.000 1.029 15 S HN 0.131 nan 8.310 nan 0.000 0.481 16 P HA -0.130 nan 4.420 nan 0.000 0.215 16 P C 1.705 179.000 177.300 -0.009 0.000 1.153 16 P CA 1.303 64.406 63.100 0.006 0.000 0.853 16 P CB 0.035 31.753 31.700 0.030 0.000 0.788 17 S N -1.521 114.179 115.700 0.001 0.000 2.399 17 S HA -0.112 4.358 4.470 -0.000 0.000 0.231 17 S C 1.732 176.298 174.600 -0.056 0.000 1.022 17 S CA 1.269 59.465 58.200 -0.008 0.000 0.983 17 S CB -1.116 62.095 63.200 0.019 0.000 0.803 17 S HN 0.110 nan 8.310 nan 0.000 0.480 18 M N 0.683 120.211 119.600 -0.119 0.000 2.333 18 M HA 0.295 4.775 4.480 -0.000 0.000 0.257 18 M C 1.220 177.437 176.300 -0.139 0.000 1.078 18 M CA 0.322 55.517 55.300 -0.174 0.000 1.005 18 M CB 0.432 32.825 32.600 -0.345 0.000 1.444 18 M HN 0.515 nan 8.290 nan 0.000 0.496 19 G N 3.582 112.323 108.800 -0.098 0.000 2.341 19 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.292 19 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.292 19 G C -0.006 174.838 174.900 -0.094 0.000 1.021 19 G CA 0.998 46.053 45.100 -0.076 0.000 0.905 19 G HN 0.635 nan 8.290 nan 0.000 0.508 20 R N -2.381 118.042 120.500 -0.128 0.000 2.764 20 R HA 0.564 4.904 4.340 -0.000 0.000 0.276 20 R C -2.042 174.154 176.300 -0.174 0.000 1.021 20 R CA -1.114 54.905 56.100 -0.136 0.000 0.870 20 R CB 0.391 30.605 30.300 -0.144 0.000 1.293 20 R HN -0.046 nan 8.270 nan 0.000 0.469 21 D N 0.949 121.253 120.400 -0.161 0.000 2.225 21 D HA 0.365 5.005 4.640 -0.000 0.000 0.248 21 D C -0.253 175.903 176.300 -0.239 0.000 1.096 21 D CA -0.235 53.654 54.000 -0.184 0.000 0.863 21 D CB 1.138 41.858 40.800 -0.133 0.000 1.156 21 D HN 0.290 nan 8.370 nan 0.000 0.450 22 I N 1.967 122.340 120.570 -0.328 0.000 2.331 22 I HA 0.167 4.337 4.170 -0.000 0.000 0.292 22 I C 0.803 176.815 176.117 -0.176 0.000 0.998 22 I CA -0.664 60.421 61.300 -0.358 0.000 1.267 22 I CB 0.929 38.441 38.000 -0.813 0.000 1.386 22 I HN 0.171 nan 8.210 nan 0.000 0.476 23 K N 5.256 125.602 120.400 -0.091 0.000 2.295 23 K HA 0.466 4.786 4.320 -0.000 0.000 0.270 23 K C -1.207 175.413 176.600 0.034 0.000 1.011 23 K CA -0.177 56.090 56.287 -0.033 0.000 0.953 23 K CB 0.850 33.331 32.500 -0.032 0.000 0.956 23 K HN 0.426 nan 8.250 nan 0.000 0.477 24 V N 4.480 124.427 119.914 0.055 0.000 2.610 24 V HA 0.125 4.245 4.120 -0.000 0.000 0.298 24 V C -0.871 175.331 176.094 0.179 0.000 1.067 24 V CA -0.914 61.453 62.300 0.112 0.000 0.894 24 V CB 1.626 33.483 31.823 0.057 0.000 1.015 24 V HN 0.838 nan 8.190 nan 0.000 0.432 25 Q N 3.511 123.472 119.800 0.269 0.000 2.288 25 Q HA 0.630 4.970 4.340 -0.000 0.000 0.254 25 Q C -1.151 175.105 176.000 0.427 0.000 0.932 25 Q CA -0.051 55.974 55.803 0.369 0.000 0.902 25 Q CB 1.910 30.973 28.738 0.543 0.000 1.203 25 Q HN 0.639 nan 8.270 nan 0.000 0.415 26 F N 1.140 121.125 119.950 0.058 0.000 2.631 26 F HA 0.340 4.867 4.527 -0.000 0.000 0.308 26 F C -1.542 174.172 175.800 -0.144 0.000 1.097 26 F CA -0.560 57.454 58.000 0.023 0.000 0.952 26 F CB 2.023 41.014 39.000 -0.014 0.000 1.307 26 F HN 0.429 nan 8.300 nan 0.000 0.450 27 Q N 3.856 122.978 119.800 -1.131 0.000 2.334 27 Q HA 0.291 4.631 4.340 -0.000 0.000 0.249 27 Q C -1.547 173.839 176.000 -1.022 0.000 0.909 27 Q CA -0.481 54.820 55.803 -0.837 0.000 0.823 27 Q CB 1.889 30.411 28.738 -0.360 0.000 1.353 27 Q HN 0.792 nan 8.270 nan 0.000 0.433 28 S N 1.631 116.857 115.700 -0.790 0.000 2.549 28 S HA 0.354 4.824 4.470 -0.000 0.000 0.283 28 S C 0.843 175.382 174.600 -0.101 0.000 1.320 28 S CA 0.647 58.670 58.200 -0.295 0.000 1.058 28 S CB 0.569 63.845 63.200 0.128 0.000 0.882 28 S HN 0.764 nan 8.310 nan 0.000 0.498 29 G N 2.333 111.123 108.800 -0.018 0.000 3.605 29 G HA2 0.541 4.501 3.960 -0.000 0.000 0.277 29 G HA3 0.541 4.501 3.960 -0.000 0.000 0.277 29 G C 0.623 175.553 174.900 0.050 0.000 1.093 29 G CA 0.117 45.230 45.100 0.022 0.000 0.821 29 G HN 1.394 nan 8.290 nan 0.000 0.532 30 G N -1.058 107.786 108.800 0.073 0.000 2.555 30 G HA2 0.429 4.388 3.960 -0.000 0.000 0.686 30 G HA3 0.429 4.388 3.960 -0.000 0.000 0.686 30 G C 0.020 174.982 174.900 0.103 0.000 1.275 30 G CA -0.372 44.775 45.100 0.079 0.000 0.871 30 G HN 1.307 nan 8.290 nan 0.000 0.603 31 A N 0.473 123.341 122.820 0.079 0.000 2.524 31 A HA 0.554 4.874 4.320 -0.000 0.000 0.250 31 A C 1.439 179.061 177.584 0.063 0.000 1.078 31 A CA 1.367 53.448 52.037 0.073 0.000 0.761 31 A CB -0.225 18.765 19.000 -0.017 0.000 1.012 31 A HN 2.345 nan 8.150 nan 0.000 0.500 32 N N 0.469 119.227 118.700 0.096 0.000 2.714 32 N HA -0.194 4.546 4.740 -0.000 0.000 0.250 32 N C 0.259 175.809 175.510 0.066 0.000 1.117 32 N CA 0.617 53.711 53.050 0.073 0.000 0.719 32 N CB -0.965 37.544 38.487 0.035 0.000 1.081 32 N HN 1.068 nan 8.380 nan 0.000 0.557 33 S N -0.322 115.428 115.700 0.084 0.000 2.592 33 S HA 0.575 5.045 4.470 -0.000 0.000 0.271 33 S C -2.438 172.208 174.600 0.077 0.000 1.326 33 S CA -1.055 57.188 58.200 0.072 0.000 1.024 33 S CB 1.745 64.990 63.200 0.075 0.000 0.921 33 S HN 0.052 nan 8.310 nan 0.000 0.527 34 P HA 0.380 nan 4.420 nan 0.000 0.272 34 P C -0.999 176.347 177.300 0.077 0.000 1.230 34 P CA -0.317 62.813 63.100 0.051 0.000 0.788 34 P CB 0.379 32.097 31.700 0.029 0.000 0.949 35 A N 2.098 124.974 122.820 0.093 0.000 2.312 35 A HA 0.627 4.947 4.320 -0.000 0.000 0.326 35 A C -1.165 176.506 177.584 0.145 0.000 1.172 35 A CA -0.433 51.710 52.037 0.176 0.000 0.821 35 A CB 0.280 19.478 19.000 0.329 0.000 1.166 35 A HN 0.529 nan 8.150 nan 0.000 0.493 36 L N 2.480 123.781 121.223 0.130 0.000 2.318 36 L HA 0.553 4.893 4.340 -0.000 0.000 0.277 36 L C -1.822 175.117 176.870 0.115 0.000 1.008 36 L CA -0.440 54.401 54.840 0.002 0.000 0.846 36 L CB 0.537 42.454 42.059 -0.237 0.000 1.220 36 L HN 0.560 nan 8.230 nan 0.000 0.423 37 Y N 5.619 125.855 120.300 -0.107 0.000 2.350 37 Y HA 0.454 5.004 4.550 -0.000 0.000 0.340 37 Y C -0.129 175.600 175.900 -0.285 0.000 1.006 37 Y CA -0.742 57.287 58.100 -0.118 0.000 1.166 37 Y CB 1.068 39.518 38.460 -0.017 0.000 1.168 37 Y HN 0.425 nan 8.280 nan 0.000 0.502 38 L N 5.953 127.030 121.223 -0.243 0.000 2.265 38 L HA 0.423 4.763 4.340 -0.000 0.000 0.289 38 L C -0.574 176.203 176.870 -0.156 0.000 1.033 38 L CA -0.429 54.137 54.840 -0.457 0.000 0.814 38 L CB 0.734 42.237 42.059 -0.928 0.000 1.203 38 L HN 0.420 nan 8.230 nan 0.000 0.423 39 L N 2.527 123.704 121.223 -0.076 0.000 2.334 39 L HA 0.383 4.723 4.340 -0.000 0.000 0.277 39 L C 0.233 177.263 176.870 0.268 0.000 1.075 39 L CA -0.515 54.230 54.840 -0.159 0.000 0.804 39 L CB 1.453 43.162 42.059 -0.582 0.000 1.174 39 L HN 0.527 nan 8.230 nan 0.000 0.438 40 D N 1.010 121.583 120.400 0.288 0.000 2.383 40 D HA 0.291 4.931 4.640 -0.000 0.000 0.248 40 D C 0.193 176.534 176.300 0.068 0.000 1.170 40 D CA -0.019 54.114 54.000 0.221 0.000 0.977 40 D CB 1.731 42.635 40.800 0.173 0.000 1.120 40 D HN 0.587 nan 8.370 nan 0.000 0.481 41 G N 0.050 108.830 108.800 -0.034 0.000 2.563 41 G HA2 0.180 4.140 3.960 -0.000 0.000 0.283 41 G HA3 0.180 4.140 3.960 -0.000 0.000 0.283 41 G C 0.941 175.749 174.900 -0.155 0.000 1.309 41 G CA -0.444 44.548 45.100 -0.180 0.000 1.022 41 G HN 0.464 nan 8.290 nan 0.000 0.501 42 L N -0.705 120.415 121.223 -0.171 0.000 2.043 42 L HA -0.049 4.291 4.340 -0.000 0.000 0.212 42 L C 2.346 179.169 176.870 -0.078 0.000 1.075 42 L CA 1.666 56.409 54.840 -0.163 0.000 0.752 42 L CB -0.184 41.833 42.059 -0.070 0.000 0.891 42 L HN 0.467 nan 8.230 nan 0.000 0.432 43 R N -0.043 120.459 120.500 0.003 0.000 3.351 43 R HA 0.379 4.719 4.340 -0.000 0.000 0.296 43 R C 0.231 176.546 176.300 0.025 0.000 1.427 43 R CA 0.150 56.273 56.100 0.039 0.000 1.257 43 R CB -0.221 30.134 30.300 0.091 0.000 1.378 43 R HN 0.314 nan 8.270 nan 0.000 0.610 44 A N 1.447 124.245 122.820 -0.038 0.000 2.548 44 A HA -0.024 4.296 4.320 -0.000 0.000 0.247 44 A C 0.213 177.783 177.584 -0.024 0.000 1.067 44 A CA 0.281 52.292 52.037 -0.043 0.000 0.757 44 A CB 0.213 19.131 19.000 -0.138 0.000 0.996 44 A HN 0.417 nan 8.150 nan 0.000 0.504 45 Q N 0.864 120.662 119.800 -0.003 0.000 2.249 45 Q HA 0.229 4.569 4.340 -0.000 0.000 0.226 45 Q C -0.356 175.632 176.000 -0.019 0.000 0.983 45 Q CA -0.731 55.071 55.803 -0.002 0.000 0.930 45 Q CB 0.861 29.602 28.738 0.005 0.000 1.193 45 Q HN 0.719 nan 8.270 nan 0.000 0.508 46 D N 0.321 120.700 120.400 -0.036 0.000 2.339 46 D HA -0.069 4.570 4.640 -0.000 0.000 0.217 46 D C 0.466 176.680 176.300 -0.143 0.000 1.050 46 D CA 0.480 54.445 54.000 -0.059 0.000 0.856 46 D CB 0.305 41.079 40.800 -0.043 0.000 0.922 46 D HN 0.529 nan 8.370 nan 0.000 0.518 47 D N -0.506 119.772 120.400 -0.204 0.000 2.414 47 D HA -0.045 4.595 4.640 -0.000 0.000 0.237 47 D C 0.505 176.378 176.300 -0.711 0.000 0.975 47 D CA 0.407 54.112 54.000 -0.492 0.000 0.917 47 D CB -0.078 40.437 40.800 -0.475 0.000 1.061 47 D HN 0.107 nan 8.370 nan 0.000 0.480 48 F N -0.191 119.745 119.950 -0.023 0.000 2.629 48 F HA 0.356 4.883 4.527 -0.000 0.000 0.316 48 F C 0.279 176.067 175.800 -0.021 0.000 1.081 48 F CA -1.436 56.558 58.000 -0.010 0.000 0.954 48 F CB 2.131 41.115 39.000 -0.026 0.000 1.337 48 F HN -0.191 nan 8.300 nan 0.000 0.474 49 S N 0.323 116.163 115.700 0.233 0.000 2.580 49 S HA 0.318 4.788 4.470 -0.000 0.000 0.274 49 S C 1.244 175.818 174.600 -0.043 0.000 1.329 49 S CA 0.066 58.337 58.200 0.117 0.000 1.036 49 S CB 1.153 64.458 63.200 0.174 0.000 0.919 49 S HN 0.871 nan 8.310 nan 0.000 0.515 50 G N 2.778 111.476 108.800 -0.170 0.000 2.462 50 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.220 50 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.220 50 G C 0.943 175.207 174.900 -1.060 0.000 1.121 50 G CA 0.537 45.233 45.100 -0.674 0.000 0.758 50 G HN 0.886 nan 8.290 nan 0.000 0.559 51 W N 0.303 121.358 121.300 -0.409 0.000 2.358 51 W HA 0.042 4.702 4.660 -0.000 0.000 0.303 51 W C 2.260 178.550 176.519 -0.382 0.000 1.208 51 W CA 0.933 58.098 57.345 -0.299 0.000 1.274 51 W CB 0.015 29.371 29.460 -0.173 0.000 1.138 51 W HN 0.186 nan 8.180 nan 0.000 0.515 52 D N -0.204 120.113 120.400 -0.138 0.000 2.213 52 D HA -0.088 4.552 4.640 -0.000 0.000 0.205 52 D C 1.922 178.069 176.300 -0.256 0.000 0.961 52 D CA 1.030 54.917 54.000 -0.187 0.000 0.853 52 D CB -0.211 40.561 40.800 -0.047 0.000 0.967 52 D HN 0.058 nan 8.370 nan 0.000 0.496 53 I N 0.415 120.802 120.570 -0.305 0.000 2.226 53 I HA -0.181 3.989 4.170 -0.000 0.000 0.245 53 I C 1.325 177.215 176.117 -0.379 0.000 1.100 53 I CA 0.895 61.997 61.300 -0.330 0.000 1.374 53 I CB -0.127 37.686 38.000 -0.312 0.000 1.057 53 I HN 0.042 nan 8.210 nan 0.000 0.413 54 N N -0.092 118.282 118.700 -0.542 0.000 2.205 54 N HA 0.064 4.804 4.740 -0.000 0.000 0.201 54 N C 0.367 175.733 175.510 -0.239 0.000 1.128 54 N CA 0.418 53.191 53.050 -0.461 0.000 0.867 54 N CB 0.916 38.912 38.487 -0.819 0.000 0.996 54 N HN 0.386 nan 8.380 nan 0.000 0.503 55 T N -2.447 111.970 114.554 -0.229 0.000 2.868 55 T HA 0.406 4.756 4.350 -0.000 0.000 0.306 55 T C -2.938 171.498 174.700 -0.439 0.000 1.224 55 T CA -1.446 60.524 62.100 -0.217 0.000 1.012 55 T CB 2.679 71.596 68.868 0.081 0.000 1.221 55 T HN -0.318 nan 8.240 nan 0.000 0.499 56 P HA 0.326 nan 4.420 nan 0.000 0.255 56 P C 1.256 177.966 177.300 -0.985 0.000 1.427 56 P CA 0.048 62.521 63.100 -1.045 0.000 0.863 56 P CB -0.412 30.413 31.700 -1.458 0.000 1.444 57 A N 0.072 122.567 122.820 -0.542 0.000 1.863 57 A HA -0.282 4.038 4.320 -0.000 0.000 0.218 57 A C 1.750 179.352 177.584 0.031 0.000 1.233 57 A CA 1.901 53.884 52.037 -0.089 0.000 0.655 57 A CB -1.774 17.095 19.000 -0.219 0.000 0.839 57 A HN 0.118 nan 8.150 nan 0.000 0.454 58 F N -0.207 119.725 119.950 -0.029 0.000 2.091 58 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 58 F C 2.437 178.254 175.800 0.027 0.000 1.103 58 F CA 1.710 59.706 58.000 -0.006 0.000 1.228 58 F CB -0.855 38.115 39.000 -0.050 0.000 0.984 58 F HN 0.479 nan 8.300 nan 0.000 0.477 59 E N -0.730 119.553 120.200 0.139 0.000 2.077 59 E HA -0.234 4.116 4.350 -0.000 0.000 0.193 59 E C 2.235 178.928 176.600 0.155 0.000 0.989 59 E CA 1.473 57.910 56.400 0.063 0.000 0.800 59 E CB -0.253 29.402 29.700 -0.075 0.000 0.746 59 E HN 0.381 nan 8.360 nan 0.000 0.452 60 W N -0.371 120.986 121.300 0.095 0.000 2.388 60 W HA -0.138 4.522 4.660 -0.000 0.000 0.294 60 W C 1.464 177.907 176.519 -0.127 0.000 1.212 60 W CA 0.704 58.043 57.345 -0.011 0.000 1.271 60 W CB -0.854 28.611 29.460 0.009 0.000 1.126 60 W HN 0.239 nan 8.180 nan 0.000 0.535 61 Y N 0.014 120.438 120.300 0.207 0.000 2.466 61 Y HA 0.063 4.613 4.550 -0.000 0.000 0.272 61 Y C 0.542 176.482 175.900 0.066 0.000 1.169 61 Y CA -0.290 57.868 58.100 0.097 0.000 1.285 61 Y CB -0.582 37.905 38.460 0.045 0.000 1.078 61 Y HN -0.307 nan 8.280 nan 0.000 0.523 62 D N 0.935 121.438 120.400 0.172 0.000 2.417 62 D HA -0.008 4.632 4.640 -0.000 0.000 0.250 62 D C 0.290 176.622 176.300 0.054 0.000 1.166 62 D CA 0.828 54.887 54.000 0.099 0.000 0.881 62 D CB 0.457 41.303 40.800 0.077 0.000 1.164 62 D HN 0.322 nan 8.370 nan 0.000 0.467 63 Q N 1.118 120.942 119.800 0.039 0.000 2.424 63 Q HA -0.246 4.094 4.340 -0.000 0.000 0.234 63 Q C 0.952 176.957 176.000 0.009 0.000 0.748 63 Q CA 1.016 56.831 55.803 0.020 0.000 1.286 63 Q CB -1.928 26.817 28.738 0.010 0.000 1.494 63 Q HN 0.598 nan 8.270 nan 0.000 0.683 64 S N -1.713 113.998 115.700 0.018 0.000 2.496 64 S HA 0.265 4.735 4.470 -0.000 0.000 0.224 64 S C 1.513 176.124 174.600 0.018 0.000 0.996 64 S CA 0.885 59.080 58.200 -0.009 0.000 0.927 64 S CB 0.760 63.946 63.200 -0.024 0.000 0.774 64 S HN 1.098 nan 8.310 nan 0.000 0.524 65 G N 0.547 109.368 108.800 0.035 0.000 2.157 65 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.239 65 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.239 65 G C -0.193 174.736 174.900 0.048 0.000 0.982 65 G CA 0.203 45.324 45.100 0.034 0.000 0.650 65 G HN 0.528 nan 8.290 nan 0.000 0.527 66 L N 1.140 122.405 121.223 0.071 0.000 2.346 66 L HA 0.638 4.978 4.340 -0.000 0.000 0.276 66 L C 0.156 177.054 176.870 0.046 0.000 1.006 66 L CA -0.870 54.012 54.840 0.071 0.000 0.817 66 L CB 2.183 44.305 42.059 0.106 0.000 1.272 66 L HN 0.060 nan 8.230 nan 0.000 0.421 67 S N 1.852 117.575 115.700 0.039 0.000 2.439 67 S HA 0.317 4.787 4.470 -0.000 0.000 0.282 67 S C -0.063 174.518 174.600 -0.031 0.000 1.170 67 S CA -0.551 57.638 58.200 -0.018 0.000 1.054 67 S CB 1.021 64.305 63.200 0.140 0.000 0.956 67 S HN 0.268 nan 8.310 nan 0.000 0.490 68 V N 5.147 124.987 119.914 -0.123 0.000 2.455 68 V HA 0.262 4.382 4.120 -0.000 0.000 0.273 68 V C -0.008 176.103 176.094 0.028 0.000 1.045 68 V CA -0.410 61.840 62.300 -0.082 0.000 0.976 68 V CB 0.966 32.766 31.823 -0.039 0.000 0.993 68 V HN 0.618 nan 8.190 nan 0.000 0.475 69 V N 6.821 126.736 119.914 0.002 0.000 2.378 69 V HA 0.468 4.588 4.120 -0.000 0.000 0.288 69 V C -0.055 175.985 176.094 -0.091 0.000 1.016 69 V CA -0.416 61.888 62.300 0.007 0.000 0.840 69 V CB 1.505 33.136 31.823 -0.320 0.000 0.994 69 V HN 0.846 nan 8.190 nan 0.000 0.431 70 M N 7.970 127.603 119.600 0.055 0.000 2.065 70 M HA 0.366 4.846 4.480 -0.000 0.000 0.332 70 M C -2.647 173.730 176.300 0.127 0.000 0.988 70 M CA -1.618 53.717 55.300 0.058 0.000 0.944 70 M CB 1.979 34.639 32.600 0.100 0.000 1.357 70 M HN 0.346 nan 8.290 nan 0.000 0.388 71 P HA 0.170 nan 4.420 nan 0.000 0.270 71 P C -0.765 176.656 177.300 0.202 0.000 1.223 71 P CA -0.237 63.004 63.100 0.236 0.000 0.785 71 P CB 1.168 33.106 31.700 0.398 0.000 0.923 72 V N 1.177 121.203 119.914 0.186 0.000 2.540 72 V HA 0.738 4.858 4.120 -0.000 0.000 0.302 72 V C 0.674 176.827 176.094 0.098 0.000 1.035 72 V CA 0.435 62.803 62.300 0.114 0.000 0.873 72 V CB 0.642 32.509 31.823 0.073 0.000 0.992 72 V HN 1.148 nan 8.190 nan 0.000 0.428 73 G N 2.904 111.707 108.800 0.005 0.000 2.566 73 G HA2 0.455 4.415 3.960 -0.000 0.000 0.599 73 G HA3 0.455 4.415 3.960 -0.000 0.000 0.599 73 G C 0.427 175.143 174.900 -0.307 0.000 1.292 73 G CA -0.251 44.833 45.100 -0.027 0.000 0.922 73 G HN 2.274 nan 8.290 nan 0.000 0.514 74 G N -1.125 107.533 108.800 -0.237 0.000 2.255 74 G HA2 0.137 4.097 3.960 -0.000 0.000 0.239 74 G HA3 0.137 4.097 3.960 -0.000 0.000 0.239 74 G C 0.335 174.838 174.900 -0.661 0.000 1.083 74 G CA 1.335 45.986 45.100 -0.749 0.000 0.826 74 G HN 1.592 nan 8.290 nan 0.000 0.493 75 Q N -0.093 119.548 119.800 -0.264 0.000 2.283 75 Q HA 0.384 4.724 4.340 -0.000 0.000 0.301 75 Q C 1.373 177.185 176.000 -0.314 0.000 1.063 75 Q CA 0.976 56.654 55.803 -0.209 0.000 0.952 75 Q CB 0.064 28.807 28.738 0.009 0.000 1.166 75 Q HN 1.012 nan 8.270 nan 0.000 0.381 76 S N 1.046 116.602 115.700 -0.240 0.000 3.358 76 S HA -0.259 4.211 4.470 -0.000 0.000 0.309 76 S C 0.971 175.630 174.600 0.098 0.000 1.247 76 S CA 1.034 59.186 58.200 -0.080 0.000 0.961 76 S CB -1.799 61.409 63.200 0.014 0.000 1.074 76 S HN 0.926 nan 8.310 nan 0.000 0.625 77 S N 0.244 115.794 115.700 -0.251 0.000 2.428 77 S HA 0.085 4.555 4.470 -0.000 0.000 0.230 77 S C 0.895 175.571 174.600 0.128 0.000 1.014 77 S CA 0.914 58.991 58.200 -0.205 0.000 0.957 77 S CB -0.644 61.732 63.200 -1.374 0.000 0.784 77 S HN 0.790 nan 8.310 nan 0.000 0.499 78 F N -0.408 119.365 119.950 -0.295 0.000 3.069 78 F HA -0.250 4.277 4.527 0.000 0.000 0.285 78 F C 0.041 175.880 175.800 0.064 0.000 0.827 78 F CA 0.494 58.445 58.000 -0.082 0.000 1.108 78 F CB -2.788 36.152 39.000 -0.099 0.000 1.252 78 F HN 0.271 nan 8.300 nan 0.000 0.483 79 Y N -1.250 118.996 120.300 -0.090 0.000 3.054 79 Y HA -0.240 4.310 4.550 -0.000 0.000 0.210 79 Y C 0.844 176.928 175.900 0.307 0.000 1.212 79 Y CA 0.945 59.036 58.100 -0.015 0.000 1.118 79 Y CB -1.558 36.886 38.460 -0.026 0.000 1.292 79 Y HN 0.315 nan 8.280 nan 0.000 0.533 80 S N -0.652 115.349 115.700 0.501 0.000 2.677 80 S HA 0.597 5.067 4.470 -0.000 0.000 0.304 80 S C -0.617 174.348 174.600 0.609 0.000 1.108 80 S CA -0.975 57.563 58.200 0.564 0.000 0.944 80 S CB 1.298 64.871 63.200 0.622 0.000 1.127 80 S HN 0.171 nan 8.310 nan 0.000 0.511 81 D N 2.098 122.774 120.400 0.459 0.000 2.396 81 D HA 0.306 4.946 4.640 -0.000 0.000 0.225 81 D C -0.994 175.544 176.300 0.396 0.000 1.121 81 D CA -0.062 54.164 54.000 0.376 0.000 0.853 81 D CB 0.238 41.169 40.800 0.220 0.000 1.043 81 D HN 0.347 nan 8.370 nan 0.000 0.500 82 W N 1.930 123.306 121.300 0.126 0.000 2.202 82 W HA 0.093 4.753 4.660 0.000 0.000 0.332 82 W C 1.193 177.762 176.519 0.083 0.000 1.263 82 W CA -0.546 56.843 57.345 0.074 0.000 1.223 82 W CB -0.042 29.499 29.460 0.136 0.000 1.128 82 W HN 0.470 nan 8.180 nan 0.000 0.573 83 Y N 0.506 120.976 120.300 0.284 0.000 2.184 83 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 83 Y C 1.485 177.501 175.900 0.194 0.000 1.129 83 Y CA 1.324 59.538 58.100 0.190 0.000 1.144 83 Y CB -0.648 37.888 38.460 0.126 0.000 0.995 83 Y HN 0.207 nan 8.280 nan 0.000 0.513 84 Q N -0.679 119.369 119.800 0.414 0.000 2.240 84 Q HA 0.380 4.720 4.340 -0.000 0.000 0.260 84 Q C -2.522 173.666 176.000 0.312 0.000 1.018 84 Q CA -2.489 53.493 55.803 0.298 0.000 0.898 84 Q CB 0.876 29.761 28.738 0.244 0.000 1.301 84 Q HN -0.130 nan 8.270 nan 0.000 0.469 85 P HA 0.119 nan 4.420 nan 0.000 0.269 85 P C -1.424 175.912 177.300 0.061 0.000 1.209 85 P CA -0.007 63.133 63.100 0.066 0.000 0.776 85 P CB 0.583 32.295 31.700 0.019 0.000 0.876 86 A N 2.469 125.126 122.820 -0.272 0.000 2.539 86 A HA 0.267 4.587 4.320 -0.000 0.000 0.306 86 A C -0.151 177.351 177.584 -0.137 0.000 1.392 86 A CA -0.111 51.632 52.037 -0.489 0.000 1.060 86 A CB -0.899 16.968 19.000 -1.889 0.000 1.134 86 A HN 0.543 nan 8.150 nan 0.000 0.542 87 c N 2.813 121.437 118.600 0.041 0.000 2.255 87 c HA 0.748 5.318 4.570 -0.000 0.000 0.326 87 c C 1.231 175.120 174.090 -0.334 0.000 1.258 87 c CA -0.076 56.191 56.329 -0.103 0.000 1.676 87 c CB 0.225 42.713 42.510 -0.037 0.000 2.314 87 c HN 0.994 nan 8.230 nan 0.000 0.509 88 G N 2.273 110.704 108.800 -0.615 0.000 3.209 88 G HA2 0.379 4.339 3.960 -0.000 0.000 0.236 88 G HA3 0.379 4.339 3.960 -0.000 0.000 0.236 88 G C 0.548 175.217 174.900 -0.386 0.000 1.329 88 G CA -0.240 44.353 45.100 -0.844 0.000 1.015 88 G HN 0.486 nan 8.290 nan 0.000 0.571 89 K N -0.150 120.072 120.400 -0.297 0.000 2.147 89 K HA -0.010 4.309 4.320 -0.000 0.000 0.205 89 K C 1.801 178.326 176.600 -0.124 0.000 1.049 89 K CA 1.147 57.342 56.287 -0.154 0.000 0.936 89 K CB -0.289 32.152 32.500 -0.099 0.000 0.722 89 K HN 0.385 nan 8.250 nan 0.000 0.446 90 A N 0.926 123.664 122.820 -0.137 0.000 2.797 90 A HA 0.477 4.797 4.320 -0.000 0.000 0.287 90 A C 0.589 178.119 177.584 -0.090 0.000 1.369 90 A CA 0.427 52.412 52.037 -0.086 0.000 0.968 90 A CB -0.589 18.381 19.000 -0.050 0.000 1.069 90 A HN 0.332 nan 8.150 nan 0.000 0.571 91 G N -1.374 107.360 108.800 -0.111 0.000 2.728 91 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.294 91 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.294 91 G C -0.210 174.618 174.900 -0.119 0.000 1.342 91 G CA -0.513 44.529 45.100 -0.096 0.000 0.866 91 G HN 0.953 nan 8.290 nan 0.000 0.534 92 c N -0.358 118.185 118.600 -0.096 0.000 2.486 92 c HA 0.969 5.539 4.570 -0.000 0.000 0.348 92 c C 0.375 174.392 174.090 -0.121 0.000 1.203 92 c CA -0.464 55.798 56.329 -0.112 0.000 1.911 92 c CB 1.450 43.912 42.510 -0.081 0.000 2.340 92 c HN 0.934 nan 8.230 nan 0.000 0.511 93 Q N -0.621 119.064 119.800 -0.190 0.000 2.534 93 Q HA 0.412 4.752 4.340 -0.000 0.000 0.290 93 Q C -1.384 174.464 176.000 -0.252 0.000 0.991 93 Q CA -0.434 55.254 55.803 -0.192 0.000 0.783 93 Q CB 2.359 30.992 28.738 -0.175 0.000 1.470 93 Q HN 0.719 nan 8.270 nan 0.000 0.406 94 T N 1.499 115.958 114.554 -0.158 0.000 2.771 94 T HA 0.388 4.738 4.350 -0.000 0.000 0.291 94 T C -1.271 173.392 174.700 -0.061 0.000 0.954 94 T CA -0.162 61.865 62.100 -0.121 0.000 1.045 94 T CB 0.123 68.942 68.868 -0.082 0.000 0.917 94 T HN 0.196 nan 8.240 nan 0.000 0.484 95 Y N 3.341 123.456 120.300 -0.308 0.000 2.402 95 Y HA 0.394 4.944 4.550 -0.000 0.000 0.332 95 Y C 0.660 176.461 175.900 -0.165 0.000 0.960 95 Y CA -1.533 56.334 58.100 -0.388 0.000 1.228 95 Y CB 0.950 38.903 38.460 -0.844 0.000 1.120 95 Y HN 0.399 nan 8.280 nan 0.000 0.491 96 K N 3.650 123.966 120.400 -0.139 0.000 3.253 96 K HA 0.088 4.408 4.320 -0.000 0.000 0.174 96 K C 0.209 176.810 176.600 0.002 0.000 1.071 96 K CA -0.198 56.100 56.287 0.020 0.000 0.836 96 K CB -0.049 32.453 32.500 0.004 0.000 0.922 96 K HN 0.688 nan 8.250 nan 0.000 0.565 97 W N 0.904 122.276 121.300 0.120 0.000 2.402 97 W HA -0.048 4.611 4.660 -0.000 0.000 0.286 97 W C 2.001 178.687 176.519 0.279 0.000 1.221 97 W CA 0.739 58.202 57.345 0.197 0.000 1.257 97 W CB 0.254 29.779 29.460 0.109 0.000 1.120 97 W HN 0.474 nan 8.180 nan 0.000 0.551 98 E N -0.249 120.213 120.200 0.435 0.000 2.106 98 E HA -0.167 4.183 4.350 -0.000 0.000 0.192 98 E C 1.891 178.622 176.600 0.218 0.000 0.984 98 E CA 1.782 58.370 56.400 0.313 0.000 0.806 98 E CB -0.069 29.803 29.700 0.287 0.000 0.750 98 E HN 0.068 nan 8.360 nan 0.000 0.458 99 T N 0.520 115.201 114.554 0.211 0.000 2.737 99 T HA -0.154 4.195 4.350 -0.000 0.000 0.265 99 T C 1.376 176.171 174.700 0.158 0.000 1.038 99 T CA 1.234 63.427 62.100 0.155 0.000 1.144 99 T CB -0.459 68.487 68.868 0.130 0.000 0.866 99 T HN 0.246 nan 8.240 nan 0.000 0.434 100 F N 1.777 121.754 119.950 0.045 0.000 2.095 100 F HA -0.044 4.482 4.527 -0.000 0.000 0.298 100 F C 1.862 177.746 175.800 0.141 0.000 1.104 100 F CA 1.226 59.244 58.000 0.030 0.000 1.232 100 F CB -0.494 38.453 39.000 -0.090 0.000 0.987 100 F HN 0.060 nan 8.300 nan 0.000 0.475 101 L N -0.383 120.932 121.223 0.153 0.000 2.217 101 L HA -0.100 4.240 4.340 -0.000 0.000 0.211 101 L C 2.055 178.980 176.870 0.093 0.000 1.107 101 L CA 1.537 56.476 54.840 0.165 0.000 0.783 101 L CB -0.860 41.427 42.059 0.380 0.000 0.919 101 L HN 0.327 nan 8.230 nan 0.000 0.442 102 T N -5.492 109.062 114.554 0.000 0.000 3.069 102 T HA 0.143 4.493 4.350 -0.000 0.000 0.252 102 T C 1.187 175.855 174.700 -0.054 0.000 1.053 102 T CA 0.449 62.486 62.100 -0.104 0.000 0.964 102 T CB 0.409 69.069 68.868 -0.347 0.000 1.005 102 T HN 0.378 nan 8.240 nan 0.000 0.532 103 S N 0.539 116.215 115.700 -0.040 0.000 4.074 103 S HA 0.129 4.598 4.470 -0.000 0.000 0.220 103 S C 1.398 175.978 174.600 -0.032 0.000 1.164 103 S CA -0.007 58.182 58.200 -0.018 0.000 1.020 103 S CB -0.107 63.108 63.200 0.025 0.000 1.299 103 S HN 0.319 nan 8.310 nan 0.000 0.509 104 E N 2.145 122.317 120.200 -0.048 0.000 2.023 104 E HA -0.048 4.302 4.350 -0.000 0.000 0.196 104 E C 2.032 178.558 176.600 -0.124 0.000 1.003 104 E CA 1.437 57.815 56.400 -0.037 0.000 0.809 104 E CB -0.350 29.383 29.700 0.055 0.000 0.755 104 E HN 0.361 nan 8.360 nan 0.000 0.449 105 L N 0.829 121.772 121.223 -0.467 0.000 1.994 105 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 105 L C -0.586 176.250 176.870 -0.057 0.000 1.071 105 L CA 1.599 56.183 54.840 -0.428 0.000 0.745 105 L CB -1.107 40.495 42.059 -0.761 0.000 0.892 105 L HN 0.083 nan 8.230 nan 0.000 0.431 106 P HA -0.161 nan 4.420 nan 0.000 0.213 106 P C 1.506 178.823 177.300 0.028 0.000 1.170 106 P CA 1.862 64.985 63.100 0.038 0.000 0.902 106 P CB -0.327 31.351 31.700 -0.035 0.000 0.789 107 G N -1.466 107.344 108.800 0.016 0.000 2.491 107 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.218 107 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.218 107 G C 1.548 176.464 174.900 0.027 0.000 1.180 107 G CA 0.835 45.944 45.100 0.014 0.000 0.774 107 G HN 0.269 nan 8.290 nan 0.000 0.562 108 W N 0.931 122.170 121.300 -0.102 0.000 2.342 108 W HA 0.016 4.676 4.660 -0.000 0.000 0.297 108 W C 2.371 178.794 176.519 -0.161 0.000 1.213 108 W CA 1.113 58.389 57.345 -0.115 0.000 1.251 108 W CB -0.101 29.298 29.460 -0.102 0.000 1.136 108 W HN 0.134 nan 8.180 nan 0.000 0.526 109 L N -0.020 121.311 121.223 0.180 0.000 2.156 109 L HA -0.184 4.156 4.340 -0.000 0.000 0.208 109 L C 2.626 179.408 176.870 -0.146 0.000 1.095 109 L CA 1.518 56.363 54.840 0.009 0.000 0.770 109 L CB -0.838 41.245 42.059 0.039 0.000 0.914 109 L HN 0.123 nan 8.230 nan 0.000 0.439 110 Q N 0.201 119.940 119.800 -0.102 0.000 2.083 110 Q HA -0.180 4.160 4.340 -0.000 0.000 0.198 110 Q C 2.256 178.127 176.000 -0.215 0.000 0.969 110 Q CA 1.622 57.366 55.803 -0.098 0.000 0.838 110 Q CB -0.020 28.692 28.738 -0.045 0.000 0.900 110 Q HN 0.470 nan 8.270 nan 0.000 0.436 111 A N 0.486 123.133 122.820 -0.289 0.000 1.968 111 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 111 A C 1.360 178.600 177.584 -0.574 0.000 1.169 111 A CA 1.568 53.387 52.037 -0.363 0.000 0.638 111 A CB -0.270 18.532 19.000 -0.329 0.000 0.812 111 A HN 0.558 nan 8.150 nan 0.000 0.446 112 N N -1.824 116.401 118.700 -0.792 0.000 2.294 112 N HA 0.113 4.853 4.740 -0.000 0.000 0.186 112 N C 1.139 176.230 175.510 -0.697 0.000 1.107 112 N CA 0.176 52.695 53.050 -0.885 0.000 0.884 112 N CB 0.476 38.056 38.487 -1.513 0.000 1.030 112 N HN 0.119 nan 8.380 nan 0.000 0.482 113 R N 0.052 120.196 120.500 -0.594 0.000 2.549 113 R HA 0.180 4.520 4.340 -0.000 0.000 0.361 113 R C -0.716 175.498 176.300 -0.143 0.000 0.969 113 R CA -0.268 55.632 56.100 -0.333 0.000 1.158 113 R CB -0.151 29.945 30.300 -0.340 0.000 1.456 113 R HN 0.263 nan 8.270 nan 0.000 0.540 114 H N -0.515 118.517 119.070 -0.063 0.000 2.677 114 H HA -0.122 4.434 4.556 -0.000 0.000 0.321 114 H C -0.438 174.914 175.328 0.041 0.000 1.171 114 H CA 0.612 56.651 56.048 -0.014 0.000 1.139 114 H CB -2.121 27.640 29.762 -0.000 0.000 1.515 114 H HN -0.116 nan 8.280 nan 0.000 0.423 115 V N 0.779 120.754 119.914 0.101 0.000 2.427 115 V HA 0.126 4.245 4.120 -0.000 0.000 0.286 115 V C 1.008 177.157 176.094 0.092 0.000 1.034 115 V CA -0.845 61.540 62.300 0.141 0.000 0.893 115 V CB 2.114 34.044 31.823 0.179 0.000 0.982 115 V HN 0.268 nan 8.190 nan 0.000 0.452 116 K N 7.535 127.985 120.400 0.085 0.000 2.447 116 K HA 0.127 4.447 4.320 -0.000 0.000 0.281 116 K C -1.315 175.297 176.600 0.019 0.000 1.031 116 K CA -0.962 55.351 56.287 0.043 0.000 1.019 116 K CB 0.864 33.385 32.500 0.034 0.000 0.918 116 K HN 0.435 nan 8.250 nan 0.000 0.476 117 P HA -0.064 nan 4.420 nan 0.000 0.229 117 P C -0.081 177.140 177.300 -0.133 0.000 1.160 117 P CA 0.730 63.797 63.100 -0.056 0.000 0.777 117 P CB 0.205 31.878 31.700 -0.045 0.000 0.814 118 T N -5.660 108.833 114.554 -0.102 0.000 2.910 118 T HA 0.589 4.939 4.350 -0.000 0.000 0.287 118 T C 0.709 175.352 174.700 -0.095 0.000 1.050 118 T CA -0.151 61.871 62.100 -0.130 0.000 1.011 118 T CB 1.079 69.900 68.868 -0.078 0.000 1.195 118 T HN 0.086 nan 8.240 nan 0.000 0.540 119 G N 0.920 109.671 108.800 -0.082 0.000 2.272 119 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.280 119 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.280 119 G C 0.022 174.909 174.900 -0.022 0.000 1.067 119 G CA 0.137 45.223 45.100 -0.024 0.000 0.902 119 G HN 0.963 nan 8.290 nan 0.000 0.500 120 S N -0.829 114.829 115.700 -0.071 0.000 2.722 120 S HA 0.915 5.385 4.470 -0.000 0.000 0.292 120 S C 0.471 175.138 174.600 0.113 0.000 1.135 120 S CA -0.023 58.158 58.200 -0.032 0.000 1.003 120 S CB 2.054 65.129 63.200 -0.207 0.000 1.067 120 S HN 1.646 nan 8.310 nan 0.000 0.546 121 A N 0.571 123.441 122.820 0.084 0.000 2.355 121 A HA 0.811 5.131 4.320 -0.000 0.000 0.324 121 A C -1.096 176.515 177.584 0.045 0.000 1.117 121 A CA -0.790 51.270 52.037 0.038 0.000 0.785 121 A CB 1.316 20.124 19.000 -0.319 0.000 1.254 121 A HN 0.772 nan 8.150 nan 0.000 0.453 122 V N 3.127 123.006 119.914 -0.058 0.000 2.524 122 V HA 0.598 4.717 4.120 -0.000 0.000 0.297 122 V C -1.384 174.595 176.094 -0.192 0.000 1.035 122 V CA -0.327 61.827 62.300 -0.244 0.000 0.867 122 V CB 1.492 32.833 31.823 -0.803 0.000 1.004 122 V HN 0.771 nan 8.190 nan 0.000 0.426 123 V N 6.485 126.273 119.914 -0.210 0.000 2.448 123 V HA 0.936 5.056 4.120 -0.000 0.000 0.295 123 V C 0.676 176.689 176.094 -0.135 0.000 1.025 123 V CA 0.248 62.439 62.300 -0.183 0.000 0.859 123 V CB 1.441 33.087 31.823 -0.296 0.000 0.988 123 V HN 1.035 nan 8.190 nan 0.000 0.431 124 G N 3.664 112.428 108.800 -0.060 0.000 2.605 124 G HA2 0.834 4.794 3.960 -0.000 0.000 0.296 124 G HA3 0.834 4.794 3.960 -0.000 0.000 0.296 124 G C -1.393 173.470 174.900 -0.062 0.000 1.304 124 G CA -0.768 44.320 45.100 -0.019 0.000 0.941 124 G HN 0.915 nan 8.290 nan 0.000 0.475 125 L N -0.609 120.478 121.223 -0.227 0.000 2.354 125 L HA 0.887 5.227 4.340 -0.000 0.000 0.264 125 L C 0.828 177.313 176.870 -0.642 0.000 1.008 125 L CA -0.128 54.325 54.840 -0.645 0.000 0.819 125 L CB 1.702 42.902 42.059 -1.430 0.000 1.339 125 L HN 1.025 nan 8.230 nan 0.000 0.420 126 S N 1.534 116.874 115.700 -0.601 0.000 4.138 126 S HA -0.400 4.070 4.470 -0.000 0.000 0.574 126 S C 1.264 175.778 174.600 -0.144 0.000 1.895 126 S CA 2.165 60.208 58.200 -0.262 0.000 4.239 126 S CB -1.267 61.719 63.200 -0.357 0.000 0.264 126 S HN 1.156 nan 8.310 nan 0.000 0.489 127 M N 1.730 121.193 119.600 -0.229 0.000 2.073 127 M HA -0.088 4.392 4.480 -0.000 0.000 0.258 127 M C 2.041 178.167 176.300 -0.289 0.000 1.070 127 M CA 2.935 57.974 55.300 -0.436 0.000 1.103 127 M CB -0.826 31.295 32.600 -0.799 0.000 1.321 127 M HN 0.727 nan 8.290 nan 0.000 0.405 128 A N 0.200 122.905 122.820 -0.193 0.000 2.178 128 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 128 A C 2.259 179.814 177.584 -0.049 0.000 1.157 128 A CA 1.456 53.472 52.037 -0.035 0.000 0.689 128 A CB -0.990 18.010 19.000 0.000 0.000 0.787 128 A HN 0.744 nan 8.150 nan 0.000 0.465 129 A N 0.669 123.444 122.820 -0.076 0.000 1.865 129 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 129 A C 2.545 180.122 177.584 -0.011 0.000 1.191 129 A CA 2.429 54.435 52.037 -0.051 0.000 0.623 129 A CB -1.071 17.903 19.000 -0.044 0.000 0.826 129 A HN 1.054 nan 8.150 nan 0.000 0.444 130 S N -0.635 115.102 115.700 0.062 0.000 2.428 130 S HA -0.080 4.390 4.470 -0.000 0.000 0.230 130 S C 1.951 176.629 174.600 0.130 0.000 1.014 130 S CA 1.396 59.654 58.200 0.097 0.000 0.957 130 S CB -0.557 62.764 63.200 0.201 0.000 0.784 130 S HN 0.442 nan 8.310 nan 0.000 0.499 131 S N 2.615 118.413 115.700 0.164 0.000 2.368 131 S HA 0.026 4.496 4.470 -0.000 0.000 0.225 131 S C 2.356 176.980 174.600 0.041 0.000 1.030 131 S CA 1.144 59.453 58.200 0.181 0.000 0.999 131 S CB -0.897 62.437 63.200 0.222 0.000 0.844 131 S HN 0.805 nan 8.310 nan 0.000 0.459 132 A N 1.584 124.373 122.820 -0.051 0.000 1.877 132 A HA -0.029 4.291 4.320 -0.000 0.000 0.216 132 A C 2.149 179.667 177.584 -0.109 0.000 1.186 132 A CA 1.233 53.179 52.037 -0.152 0.000 0.620 132 A CB -0.778 18.135 19.000 -0.145 0.000 0.822 132 A HN 0.449 nan 8.150 nan 0.000 0.443 133 L N -0.997 120.194 121.223 -0.055 0.000 2.046 133 L HA -0.154 4.186 4.340 -0.000 0.000 0.208 133 L C 2.811 179.682 176.870 0.003 0.000 1.077 133 L CA 1.766 56.587 54.840 -0.033 0.000 0.747 133 L CB -1.001 41.021 42.059 -0.062 0.000 0.896 133 L HN 0.338 nan 8.230 nan 0.000 0.432 134 T N 0.375 114.957 114.554 0.046 0.000 2.708 134 T HA -0.157 4.192 4.350 -0.000 0.000 0.266 134 T C 2.004 176.800 174.700 0.160 0.000 1.037 134 T CA 1.220 63.381 62.100 0.102 0.000 1.146 134 T CB -0.250 68.742 68.868 0.206 0.000 0.865 134 T HN 0.170 nan 8.240 nan 0.000 0.435 135 L N 0.685 121.986 121.223 0.130 0.000 2.042 135 L HA -0.141 4.199 4.340 -0.000 0.000 0.210 135 L C 2.976 180.003 176.870 0.262 0.000 1.076 135 L CA 1.337 56.287 54.840 0.184 0.000 0.749 135 L CB -0.599 41.351 42.059 -0.181 0.000 0.893 135 L HN 0.249 nan 8.230 nan 0.000 0.432 136 A N -0.113 122.757 122.820 0.084 0.000 1.969 136 A HA -0.138 4.182 4.320 -0.000 0.000 0.218 136 A C 2.200 179.836 177.584 0.087 0.000 1.169 136 A CA 1.253 53.383 52.037 0.156 0.000 0.635 136 A CB -0.576 18.473 19.000 0.083 0.000 0.810 136 A HN 0.369 nan 8.150 nan 0.000 0.445 137 I N -2.043 118.492 120.570 -0.059 0.000 2.315 137 I HA -0.233 3.937 4.170 -0.000 0.000 0.248 137 I C 1.667 177.535 176.117 -0.415 0.000 1.117 137 I CA 1.264 62.389 61.300 -0.293 0.000 1.404 137 I CB -0.167 37.506 38.000 -0.546 0.000 1.071 137 I HN 0.408 nan 8.210 nan 0.000 0.419 138 Y N -1.231 119.104 120.300 0.057 0.000 2.458 138 Y HA 0.167 4.717 4.550 -0.000 0.000 0.256 138 Y C 0.654 176.267 175.900 -0.477 0.000 1.159 138 Y CA 0.005 58.002 58.100 -0.172 0.000 1.261 138 Y CB 0.055 38.399 38.460 -0.194 0.000 1.119 138 Y HN 0.171 nan 8.280 nan 0.000 0.524 139 H N -0.443 118.751 119.070 0.207 0.000 2.712 139 H HA 0.186 4.742 4.556 -0.000 0.000 0.226 139 H C -2.058 173.348 175.328 0.131 0.000 1.422 139 H CA -1.239 54.913 56.048 0.173 0.000 1.270 139 H CB 0.719 30.626 29.762 0.242 0.000 1.891 139 H HN 0.125 nan 8.280 nan 0.000 0.518 140 P HA -0.174 nan 4.420 nan 0.000 0.218 140 P C 1.314 178.655 177.300 0.068 0.000 1.148 140 P CA 1.169 64.332 63.100 0.105 0.000 0.822 140 P CB 0.522 32.256 31.700 0.056 0.000 0.784 141 Q N -0.205 119.619 119.800 0.039 0.000 2.119 141 Q HA -0.188 4.151 4.340 -0.000 0.000 0.201 141 Q C 2.555 178.517 176.000 -0.063 0.000 0.972 141 Q CA 1.369 57.172 55.803 -0.000 0.000 0.847 141 Q CB -0.334 28.403 28.738 -0.001 0.000 0.903 141 Q HN 0.400 nan 8.270 nan 0.000 0.433 142 Q N -0.011 119.710 119.800 -0.131 0.000 2.033 142 Q HA -0.051 4.289 4.340 -0.000 0.000 0.196 142 Q C -0.337 175.337 176.000 -0.542 0.000 0.970 142 Q CA 0.702 56.253 55.803 -0.420 0.000 0.828 142 Q CB 0.301 28.635 28.738 -0.673 0.000 0.895 142 Q HN 0.202 nan 8.270 nan 0.000 0.440 143 F N 1.411 121.348 119.950 -0.022 0.000 2.347 143 F HA 0.228 4.755 4.527 -0.000 0.000 0.366 143 F C 0.439 176.256 175.800 0.028 0.000 1.107 143 F CA -0.999 56.984 58.000 -0.028 0.000 1.058 143 F CB 1.746 40.722 39.000 -0.040 0.000 1.236 143 F HN -0.028 nan 8.300 nan 0.000 0.456 144 V N 0.810 120.843 119.914 0.198 0.000 3.596 144 V HA 0.235 4.355 4.120 -0.000 0.000 0.289 144 V C -0.838 175.391 176.094 0.224 0.000 1.336 144 V CA 0.041 62.440 62.300 0.165 0.000 1.137 144 V CB -0.875 31.020 31.823 0.120 0.000 0.966 144 V HN 0.616 nan 8.190 nan 0.000 0.428 145 Y N 0.546 120.901 120.300 0.091 0.000 2.399 145 Y HA 0.756 5.306 4.550 -0.000 0.000 0.327 145 Y C -0.593 175.316 175.900 0.016 0.000 1.111 145 Y CA -0.937 57.194 58.100 0.052 0.000 1.047 145 Y CB 1.550 40.034 38.460 0.039 0.000 1.259 145 Y HN 0.211 nan 8.280 nan 0.000 0.434 146 A N 3.508 126.455 122.820 0.212 0.000 2.356 146 A HA 0.826 5.146 4.320 -0.000 0.000 0.310 146 A C -0.607 177.043 177.584 0.110 0.000 1.075 146 A CA -0.256 51.850 52.037 0.114 0.000 0.746 146 A CB 0.976 19.975 19.000 -0.002 0.000 1.221 146 A HN 1.172 nan 8.150 nan 0.000 0.443 147 G N 0.644 109.505 108.800 0.102 0.000 2.417 147 G HA2 0.679 4.639 3.960 -0.000 0.000 0.320 147 G HA3 0.679 4.639 3.960 -0.000 0.000 0.320 147 G C -0.397 174.524 174.900 0.034 0.000 1.204 147 G CA 0.144 45.307 45.100 0.105 0.000 0.923 147 G HN 1.560 nan 8.290 nan 0.000 0.466 148 A N 3.458 126.315 122.820 0.062 0.000 2.363 148 A HA 0.713 5.033 4.320 -0.000 0.000 0.296 148 A C -0.083 177.578 177.584 0.128 0.000 1.237 148 A CA -0.555 51.494 52.037 0.021 0.000 0.773 148 A CB 0.634 19.583 19.000 -0.086 0.000 1.153 148 A HN 0.650 nan 8.150 nan 0.000 0.473 149 M N 2.077 121.742 119.600 0.109 0.000 2.149 149 M HA 0.293 4.773 4.480 -0.000 0.000 0.342 149 M C 0.375 176.761 176.300 0.144 0.000 1.068 149 M CA -0.308 55.146 55.300 0.257 0.000 0.991 149 M CB 1.270 33.994 32.600 0.206 0.000 1.596 149 M HN 0.784 nan 8.290 nan 0.000 0.439 150 S N 0.874 116.755 115.700 0.302 0.000 3.559 150 S HA -0.139 4.331 4.470 -0.000 0.000 0.369 150 S C 0.275 175.006 174.600 0.219 0.000 0.987 150 S CA 0.450 58.824 58.200 0.290 0.000 1.187 150 S CB -1.664 61.826 63.200 0.483 0.000 0.914 150 S HN 1.048 nan 8.310 nan 0.000 0.480 151 G N -0.314 108.557 108.800 0.119 0.000 2.491 151 G HA2 0.639 4.599 3.960 -0.000 0.000 0.327 151 G HA3 0.639 4.599 3.960 -0.000 0.000 0.327 151 G C -0.503 174.452 174.900 0.091 0.000 1.189 151 G CA -0.980 44.179 45.100 0.100 0.000 0.956 151 G HN 0.426 nan 8.290 nan 0.000 0.491 152 L N 1.967 123.268 121.223 0.131 0.000 2.302 152 L HA 0.267 4.607 4.340 -0.000 0.000 0.285 152 L C 0.875 177.817 176.870 0.120 0.000 1.090 152 L CA -0.478 54.426 54.840 0.107 0.000 0.866 152 L CB 0.393 42.576 42.059 0.206 0.000 1.244 152 L HN 0.485 nan 8.230 nan 0.000 0.435 153 L N 2.849 124.110 121.223 0.065 0.000 2.552 153 L HA 0.001 4.341 4.340 -0.000 0.000 0.227 153 L C 0.332 177.291 176.870 0.148 0.000 1.146 153 L CA 0.366 55.252 54.840 0.076 0.000 0.858 153 L CB -0.365 41.694 42.059 -0.001 0.000 0.969 153 L HN 0.655 nan 8.230 nan 0.000 0.451 154 D N -1.490 118.992 120.400 0.136 0.000 2.886 154 D HA 0.113 4.753 4.640 -0.000 0.000 0.355 154 D C -1.808 174.593 176.300 0.168 0.000 1.274 154 D CA -1.680 52.407 54.000 0.144 0.000 0.836 154 D CB 0.279 41.142 40.800 0.105 0.000 1.109 154 D HN 0.009 nan 8.370 nan 0.000 0.488 155 P HA -0.205 nan 4.420 nan 0.000 0.220 155 P C 1.182 178.709 177.300 0.378 0.000 1.144 155 P CA 1.162 64.462 63.100 0.333 0.000 0.800 155 P CB 0.172 32.124 31.700 0.420 0.000 0.772 156 S N -3.076 112.805 115.700 0.301 0.000 2.575 156 S HA 0.078 4.548 4.470 -0.000 0.000 0.215 156 S C 0.973 175.627 174.600 0.091 0.000 0.966 156 S CA -0.396 57.954 58.200 0.251 0.000 0.911 156 S CB -0.337 63.014 63.200 0.252 0.000 0.780 156 S HN 0.008 nan 8.310 nan 0.000 0.514 157 Q N 0.633 120.489 119.800 0.093 0.000 2.204 157 Q HA 0.717 5.057 4.340 -0.000 0.000 0.254 157 Q C 1.045 177.069 176.000 0.040 0.000 0.981 157 Q CA 0.278 56.112 55.803 0.052 0.000 0.897 157 Q CB 1.339 30.111 28.738 0.058 0.000 1.273 157 Q HN 0.338 nan 8.270 nan 0.000 0.464 158 A N 1.590 124.424 122.820 0.024 0.000 5.251 158 A HA -0.286 4.034 4.320 -0.000 0.000 0.334 158 A C 0.763 178.359 177.584 0.020 0.000 1.764 158 A CA 2.053 54.107 52.037 0.028 0.000 0.708 158 A CB -1.219 17.813 19.000 0.054 0.000 1.420 158 A HN 0.679 nan 8.150 nan 0.000 0.394 159 M N 0.780 120.415 119.600 0.058 0.000 2.419 159 M HA 0.178 4.658 4.480 -0.000 0.000 0.252 159 M C 1.936 178.277 176.300 0.069 0.000 1.143 159 M CA 0.905 56.231 55.300 0.042 0.000 0.985 159 M CB -1.049 31.586 32.600 0.058 0.000 1.489 159 M HN 0.907 nan 8.290 nan 0.000 0.484 160 G N 2.344 111.205 108.800 0.101 0.000 2.513 160 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.219 160 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.219 160 G C -1.001 173.957 174.900 0.097 0.000 1.160 160 G CA 0.687 45.882 45.100 0.159 0.000 0.767 160 G HN 0.320 nan 8.290 nan 0.000 0.571 161 P HA -0.052 nan 4.420 nan 0.000 0.215 161 P C 2.123 179.345 177.300 -0.130 0.000 1.157 161 P CA 1.869 64.736 63.100 -0.388 0.000 0.868 161 P CB -0.227 30.953 31.700 -0.866 0.000 0.788 162 T N -0.359 114.139 114.554 -0.094 0.000 2.746 162 T HA -0.090 4.260 4.350 -0.000 0.000 0.267 162 T C 1.734 176.448 174.700 0.023 0.000 1.039 162 T CA 1.100 63.180 62.100 -0.033 0.000 1.142 162 T CB -0.924 67.924 68.868 -0.033 0.000 0.866 162 T HN 0.041 nan 8.240 nan 0.000 0.444 163 L N 0.203 121.458 121.223 0.053 0.000 2.056 163 L HA -0.007 4.333 4.340 -0.000 0.000 0.207 163 L C 2.452 179.400 176.870 0.130 0.000 1.078 163 L CA 1.154 56.040 54.840 0.076 0.000 0.749 163 L CB -0.557 41.571 42.059 0.116 0.000 0.901 163 L HN 0.263 nan 8.230 nan 0.000 0.433 164 I N -0.115 120.559 120.570 0.174 0.000 2.315 164 I HA -0.190 3.980 4.170 -0.000 0.000 0.248 164 I C 2.591 178.800 176.117 0.153 0.000 1.117 164 I CA 1.321 62.745 61.300 0.205 0.000 1.404 164 I CB -0.689 37.425 38.000 0.190 0.000 1.071 164 I HN 0.270 nan 8.210 nan 0.000 0.419 165 G N 0.927 109.799 108.800 0.119 0.000 2.418 165 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.217 165 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.217 165 G C 1.702 176.660 174.900 0.096 0.000 1.158 165 G CA 0.386 45.545 45.100 0.098 0.000 0.771 165 G HN 0.258 nan 8.290 nan 0.000 0.545 166 L N 0.527 121.797 121.223 0.078 0.000 2.083 166 L HA -0.058 4.281 4.340 -0.000 0.000 0.209 166 L C 3.386 180.309 176.870 0.089 0.000 1.083 166 L CA 0.978 55.856 54.840 0.064 0.000 0.752 166 L CB -0.352 41.726 42.059 0.031 0.000 0.899 166 L HN 0.328 nan 8.230 nan 0.000 0.433 167 A N -0.247 122.646 122.820 0.120 0.000 1.873 167 A HA -0.199 4.121 4.320 -0.000 0.000 0.215 167 A C 2.279 179.968 177.584 0.175 0.000 1.186 167 A CA 1.473 53.597 52.037 0.146 0.000 0.616 167 A CB -0.428 18.687 19.000 0.191 0.000 0.823 167 A HN 0.303 nan 8.150 nan 0.000 0.442 168 M N -0.466 119.259 119.600 0.209 0.000 2.159 168 M HA -0.101 4.379 4.480 -0.000 0.000 0.263 168 M C 2.211 178.667 176.300 0.260 0.000 1.063 168 M CA 1.352 56.805 55.300 0.256 0.000 1.110 168 M CB -0.438 32.306 32.600 0.241 0.000 1.374 168 M HN 0.525 nan 8.290 nan 0.000 0.411 169 G N -0.471 108.436 108.800 0.179 0.000 2.422 169 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.218 169 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.218 169 G C 1.034 176.005 174.900 0.118 0.000 1.140 169 G CA 1.164 46.347 45.100 0.138 0.000 0.775 169 G HN 0.443 nan 8.290 nan 0.000 0.545 170 D N 0.044 120.513 120.400 0.115 0.000 2.323 170 D HA 0.255 4.895 4.640 -0.000 0.000 0.209 170 D C 1.426 177.795 176.300 0.115 0.000 0.973 170 D CA 0.587 54.643 54.000 0.094 0.000 0.874 170 D CB -0.002 40.844 40.800 0.076 0.000 0.930 170 D HN 0.215 nan 8.370 nan 0.000 0.521 171 A N -0.681 122.236 122.820 0.162 0.000 2.937 171 A HA 0.618 4.938 4.320 -0.000 0.000 0.338 171 A C 1.008 178.766 177.584 0.290 0.000 1.273 171 A CA 0.007 52.151 52.037 0.178 0.000 0.937 171 A CB -0.297 18.792 19.000 0.148 0.000 1.133 171 A HN 0.274 nan 8.150 nan 0.000 0.491 172 G N 0.055 108.989 108.800 0.223 0.000 2.195 172 G HA2 0.149 4.108 3.960 -0.000 0.000 0.224 172 G HA3 0.149 4.108 3.960 -0.000 0.000 0.224 172 G C 1.415 176.279 174.900 -0.059 0.000 0.990 172 G CA 0.571 45.797 45.100 0.210 0.000 0.639 172 G HN 2.407 nan 8.290 nan 0.000 0.514 173 G N -0.984 107.852 108.800 0.059 0.000 2.246 173 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.273 173 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.273 173 G C 0.290 175.143 174.900 -0.078 0.000 1.055 173 G CA 0.811 45.898 45.100 -0.022 0.000 0.851 173 G HN 1.288 nan 8.290 nan 0.000 0.500 174 Y N -0.585 119.783 120.300 0.114 0.000 2.340 174 Y HA 0.596 5.146 4.550 -0.000 0.000 0.327 174 Y C 0.949 176.934 175.900 0.142 0.000 1.321 174 Y CA -0.308 57.893 58.100 0.168 0.000 1.433 174 Y CB 0.850 39.498 38.460 0.312 0.000 1.373 174 Y HN 0.139 nan 8.280 nan 0.000 0.538 175 K N 0.386 120.979 120.400 0.322 0.000 2.358 175 K HA 0.591 4.910 4.320 -0.000 0.000 0.260 175 K C 0.252 176.884 176.600 0.053 0.000 0.956 175 K CA -0.310 56.075 56.287 0.163 0.000 0.834 175 K CB 1.314 33.890 32.500 0.127 0.000 1.102 175 K HN 0.794 nan 8.250 nan 0.000 0.431 176 A N 2.517 125.343 122.820 0.010 0.000 1.948 176 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 176 A C 1.852 179.387 177.584 -0.081 0.000 1.177 176 A CA 2.322 54.296 52.037 -0.105 0.000 0.636 176 A CB -0.754 18.298 19.000 0.087 0.000 0.815 176 A HN 0.869 nan 8.150 nan 0.000 0.449 177 S N -0.138 115.601 115.700 0.065 0.000 2.447 177 S HA -0.152 4.317 4.470 -0.000 0.000 0.233 177 S C 1.204 175.850 174.600 0.076 0.000 1.006 177 S CA 1.312 59.590 58.200 0.129 0.000 0.957 177 S CB -0.421 62.856 63.200 0.129 0.000 0.773 177 S HN 0.530 nan 8.310 nan 0.000 0.507 178 D N 0.967 121.375 120.400 0.013 0.000 2.269 178 D HA 0.035 4.675 4.640 -0.000 0.000 0.208 178 D C 1.675 177.944 176.300 -0.051 0.000 0.963 178 D CA 0.886 54.944 54.000 0.097 0.000 0.864 178 D CB -0.196 40.759 40.800 0.259 0.000 0.936 178 D HN 0.525 nan 8.370 nan 0.000 0.505 179 M N -1.181 118.020 119.600 -0.665 0.000 2.155 179 M HA -0.062 4.418 4.480 -0.000 0.000 0.258 179 M C 0.478 176.406 176.300 -0.620 0.000 1.092 179 M CA 1.179 55.673 55.300 -1.344 0.000 1.153 179 M CB 0.389 31.524 32.600 -2.441 0.000 1.316 179 M HN -0.079 nan 8.290 nan 0.000 0.431 180 W N 1.513 122.499 121.300 -0.522 0.000 2.846 180 W HA 0.512 5.172 4.660 -0.000 0.000 0.391 180 W C 0.779 177.380 176.519 0.136 0.000 1.011 180 W CA 0.208 57.283 57.345 -0.449 0.000 1.832 180 W CB -1.058 27.681 29.460 -1.202 0.000 1.151 180 W HN 0.634 nan 8.180 nan 0.000 0.582 181 G N 2.131 111.196 108.800 0.441 0.000 2.645 181 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.239 181 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.239 181 G C -2.411 172.779 174.900 0.484 0.000 1.331 181 G CA -0.869 44.463 45.100 0.387 0.000 0.890 181 G HN -0.157 nan 8.290 nan 0.000 0.572 182 P HA 0.152 nan 4.420 nan 0.000 0.272 182 P C 1.005 178.412 177.300 0.179 0.000 1.223 182 P CA 0.419 63.637 63.100 0.196 0.000 0.784 182 P CB 0.680 32.436 31.700 0.094 0.000 0.923 183 K N 1.900 122.209 120.400 -0.152 0.000 2.189 183 K HA -0.206 4.114 4.320 -0.000 0.000 0.207 183 K C 1.107 177.562 176.600 -0.240 0.000 1.046 183 K CA 1.753 57.709 56.287 -0.551 0.000 0.928 183 K CB -0.531 31.698 32.500 -0.452 0.000 0.720 183 K HN 0.405 nan 8.250 nan 0.000 0.458 184 E N 1.498 121.678 120.200 -0.032 0.000 2.489 184 E HA -0.038 4.312 4.350 -0.000 0.000 0.193 184 E C -0.004 176.680 176.600 0.139 0.000 1.057 184 E CA 0.135 56.559 56.400 0.040 0.000 0.866 184 E CB -0.289 29.422 29.700 0.018 0.000 0.916 184 E HN 0.371 nan 8.360 nan 0.000 0.500 185 D N 2.307 122.865 120.400 0.262 0.000 2.424 185 D HA 0.015 4.655 4.640 -0.000 0.000 0.244 185 D C -1.552 174.922 176.300 0.290 0.000 1.134 185 D CA -1.875 52.297 54.000 0.287 0.000 0.881 185 D CB 1.704 42.731 40.800 0.378 0.000 1.191 185 D HN -0.202 nan 8.370 nan 0.000 0.445 186 P HA -0.158 nan 4.420 nan 0.000 0.218 186 P C 0.939 178.256 177.300 0.028 0.000 1.146 186 P CA 1.514 64.676 63.100 0.103 0.000 0.820 186 P CB 0.130 31.875 31.700 0.075 0.000 0.778 187 A N -1.575 121.247 122.820 0.004 0.000 1.948 187 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 187 A C 1.962 179.175 177.584 -0.619 0.000 1.177 187 A CA 1.580 53.408 52.037 -0.348 0.000 0.636 187 A CB -1.829 16.940 19.000 -0.384 0.000 0.815 187 A HN 0.223 nan 8.150 nan 0.000 0.449 188 W N -0.173 120.984 121.300 -0.238 0.000 2.333 188 W HA -0.171 4.489 4.660 0.000 0.000 0.316 188 W C 2.636 179.023 176.519 -0.221 0.000 1.215 188 W CA 1.582 58.791 57.345 -0.228 0.000 1.278 188 W CB -0.434 29.020 29.460 -0.011 0.000 1.154 188 W HN 0.386 nan 8.180 nan 0.000 0.486 189 Q N 0.007 119.866 119.800 0.099 0.000 2.435 189 Q HA -0.078 4.262 4.340 -0.000 0.000 0.207 189 Q C 2.246 178.244 176.000 -0.004 0.000 0.956 189 Q CA 0.479 56.316 55.803 0.057 0.000 0.917 189 Q CB -0.182 28.601 28.738 0.075 0.000 0.997 189 Q HN 0.206 nan 8.270 nan 0.000 0.497 190 R N 1.136 121.574 120.500 -0.103 0.000 2.100 190 R HA -0.009 4.330 4.340 -0.000 0.000 0.220 190 R C 0.545 176.804 176.300 -0.068 0.000 1.091 190 R CA 0.833 56.884 56.100 -0.081 0.000 0.986 190 R CB 0.239 30.407 30.300 -0.221 0.000 0.888 190 R HN 0.216 nan 8.270 nan 0.000 0.444 191 N N 1.612 120.097 118.700 -0.358 0.000 2.295 191 N HA -0.022 4.718 4.740 -0.000 0.000 0.221 191 N C -0.801 174.614 175.510 -0.158 0.000 1.129 191 N CA 0.112 52.937 53.050 -0.374 0.000 0.836 191 N CB 0.361 38.162 38.487 -1.143 0.000 1.040 191 N HN 0.191 nan 8.380 nan 0.000 0.494 192 D N 1.007 121.390 120.400 -0.029 0.000 2.454 192 D HA 0.207 4.847 4.640 -0.000 0.000 0.225 192 D C -1.824 174.551 176.300 0.124 0.000 1.081 192 D CA -1.986 52.061 54.000 0.078 0.000 0.864 192 D CB 2.144 43.005 40.800 0.101 0.000 1.040 192 D HN -0.052 nan 8.370 nan 0.000 0.517 193 P HA -0.145 nan 4.420 nan 0.000 0.215 193 P C 1.740 179.258 177.300 0.364 0.000 1.153 193 P CA 0.316 63.553 63.100 0.227 0.000 0.853 193 P CB 0.361 32.157 31.700 0.161 0.000 0.788 194 L N -0.645 120.796 121.223 0.362 0.000 2.079 194 L HA -0.146 4.194 4.340 -0.000 0.000 0.210 194 L C 1.867 178.821 176.870 0.139 0.000 1.081 194 L CA 1.971 56.999 54.840 0.314 0.000 0.752 194 L CB -1.009 41.201 42.059 0.252 0.000 0.896 194 L HN 0.024 nan 8.230 nan 0.000 0.433 195 L N -0.428 120.869 121.223 0.123 0.000 2.395 195 L HA -0.102 4.238 4.340 -0.000 0.000 0.218 195 L C 1.238 178.144 176.870 0.061 0.000 1.130 195 L CA 0.573 55.458 54.840 0.075 0.000 0.826 195 L CB -0.372 41.731 42.059 0.074 0.000 0.941 195 L HN 0.382 nan 8.230 nan 0.000 0.451 196 N N -0.785 117.962 118.700 0.079 0.000 2.234 196 N HA 0.011 4.751 4.740 -0.000 0.000 0.227 196 N C 1.478 177.010 175.510 0.036 0.000 1.151 196 N CA 0.126 53.201 53.050 0.041 0.000 0.865 196 N CB 1.364 39.858 38.487 0.012 0.000 1.066 196 N HN 0.029 nan 8.380 nan 0.000 0.515 197 V N 0.938 120.883 119.914 0.051 0.000 2.568 197 V HA -0.154 3.966 4.120 -0.000 0.000 0.253 197 V C 2.106 178.189 176.094 -0.018 0.000 1.072 197 V CA 2.266 64.580 62.300 0.025 0.000 1.084 197 V CB -0.623 31.097 31.823 -0.172 0.000 0.676 197 V HN 0.344 nan 8.190 nan 0.000 0.469 198 G N -0.605 108.170 108.800 -0.042 0.000 2.462 198 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.220 198 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.220 198 G C 1.605 176.478 174.900 -0.045 0.000 1.121 198 G CA 0.968 46.033 45.100 -0.058 0.000 0.758 198 G HN 0.562 nan 8.290 nan 0.000 0.559 199 K N -0.280 120.101 120.400 -0.033 0.000 2.116 199 K HA 0.207 4.527 4.320 -0.000 0.000 0.203 199 K C 2.410 178.999 176.600 -0.019 0.000 1.052 199 K CA 0.302 56.564 56.287 -0.041 0.000 0.952 199 K CB -0.188 32.258 32.500 -0.089 0.000 0.729 199 K HN 0.237 nan 8.250 nan 0.000 0.446 200 L N 0.907 122.144 121.223 0.023 0.000 2.046 200 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 200 L C 2.279 179.184 176.870 0.058 0.000 1.077 200 L CA 1.196 56.089 54.840 0.090 0.000 0.747 200 L CB -0.405 41.793 42.059 0.232 0.000 0.896 200 L HN 0.172 nan 8.230 nan 0.000 0.432 201 I N -0.296 120.257 120.570 -0.028 0.000 2.202 201 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 201 I C 2.828 178.881 176.117 -0.106 0.000 1.091 201 I CA 1.112 62.312 61.300 -0.167 0.000 1.368 201 I CB -0.518 37.321 38.000 -0.269 0.000 1.058 201 I HN 0.177 nan 8.210 nan 0.000 0.410 202 A N 1.169 123.953 122.820 -0.060 0.000 1.908 202 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 202 A C 1.949 179.525 177.584 -0.013 0.000 1.181 202 A CA 2.241 54.260 52.037 -0.030 0.000 0.627 202 A CB -1.089 17.898 19.000 -0.022 0.000 0.818 202 A HN 0.538 nan 8.150 nan 0.000 0.445 203 N N -0.846 117.849 118.700 -0.009 0.000 2.515 203 N HA -0.065 4.675 4.740 -0.000 0.000 0.185 203 N C 0.342 175.857 175.510 0.009 0.000 1.109 203 N CA 0.458 53.512 53.050 0.007 0.000 0.903 203 N CB -0.013 38.482 38.487 0.014 0.000 0.969 203 N HN 0.544 nan 8.380 nan 0.000 0.450 204 N N 0.402 119.090 118.700 -0.020 0.000 2.725 204 N HA -0.157 4.583 4.740 -0.000 0.000 0.249 204 N C -1.239 174.267 175.510 -0.006 0.000 1.103 204 N CA 0.680 53.700 53.050 -0.049 0.000 0.707 204 N CB -1.651 36.833 38.487 -0.006 0.000 1.043 204 N HN 0.060 nan 8.380 nan 0.000 0.553 205 T N 1.162 115.730 114.554 0.024 0.000 2.934 205 T HA -0.049 4.301 4.350 -0.000 0.000 0.306 205 T C 0.580 175.268 174.700 -0.021 0.000 1.042 205 T CA -0.118 62.001 62.100 0.031 0.000 1.145 205 T CB 0.599 69.501 68.868 0.055 0.000 0.982 205 T HN 0.145 nan 8.240 nan 0.000 0.544 206 R N 3.105 123.552 120.500 -0.089 0.000 2.351 206 R HA 0.227 4.567 4.340 -0.000 0.000 0.318 206 R C -1.166 174.866 176.300 -0.445 0.000 1.055 206 R CA -0.090 55.837 56.100 -0.289 0.000 0.968 206 R CB -0.138 29.912 30.300 -0.416 0.000 0.974 206 R HN 0.413 nan 8.270 nan 0.000 0.439 207 V N 6.331 126.013 119.914 -0.387 0.000 2.417 207 V HA 0.339 4.459 4.120 -0.000 0.000 0.291 207 V C -0.416 175.413 176.094 -0.442 0.000 1.024 207 V CA -0.881 61.190 62.300 -0.382 0.000 0.861 207 V CB 1.922 33.510 31.823 -0.391 0.000 0.985 207 V HN 0.659 nan 8.190 nan 0.000 0.436 208 W N 6.446 127.461 121.300 -0.475 0.000 2.463 208 W HA 0.662 5.322 4.660 -0.000 0.000 0.316 208 W C -1.691 174.654 176.519 -0.290 0.000 1.004 208 W CA -0.705 56.410 57.345 -0.384 0.000 1.309 208 W CB 1.725 31.089 29.460 -0.160 0.000 1.288 208 W HN 0.341 nan 8.180 nan 0.000 0.423 209 V N 7.749 127.476 119.914 -0.311 0.000 2.459 209 V HA 0.348 4.468 4.120 -0.000 0.000 0.295 209 V C -0.909 175.180 176.094 -0.008 0.000 1.029 209 V CA -0.641 61.608 62.300 -0.086 0.000 0.874 209 V CB 1.498 33.279 31.823 -0.071 0.000 0.985 209 V HN 0.373 nan 8.190 nan 0.000 0.438 210 Y N 4.144 124.528 120.300 0.140 0.000 2.536 210 Y HA 0.784 5.334 4.550 -0.000 0.000 0.347 210 Y C -0.621 175.477 175.900 0.331 0.000 1.000 210 Y CA -0.923 57.295 58.100 0.196 0.000 1.051 210 Y CB 2.015 40.668 38.460 0.321 0.000 1.259 210 Y HN 0.809 nan 8.280 nan 0.000 0.468 211 C N 4.105 122.821 119.300 -0.973 0.000 3.218 211 C HA 0.689 5.149 4.460 -0.000 0.000 0.420 211 C C 0.116 174.742 174.990 -0.606 0.000 0.987 211 C CA -0.010 58.656 59.018 -0.587 0.000 1.196 211 C CB 0.214 27.936 27.740 -0.029 0.000 1.576 211 C HN 1.286 nan 8.230 nan 0.000 0.594 212 G N 3.290 111.851 108.800 -0.398 0.000 2.580 212 G HA2 0.372 4.332 3.960 -0.000 0.000 0.278 212 G HA3 0.372 4.332 3.960 -0.000 0.000 0.278 212 G C 0.645 175.457 174.900 -0.147 0.000 1.212 212 G CA 0.169 45.139 45.100 -0.217 0.000 0.939 212 G HN 1.037 nan 8.290 nan 0.000 0.513 213 N N -1.256 117.370 118.700 -0.123 0.000 2.236 213 N HA 0.190 4.930 4.740 -0.000 0.000 0.196 213 N C 1.343 176.794 175.510 -0.099 0.000 1.114 213 N CA 0.791 53.776 53.050 -0.108 0.000 0.859 213 N CB 0.733 39.171 38.487 -0.082 0.000 0.982 213 N HN 1.226 nan 8.380 nan 0.000 0.493 214 G N 0.108 108.850 108.800 -0.097 0.000 2.213 214 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.226 214 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.226 214 G C -0.398 174.472 174.900 -0.049 0.000 0.992 214 G CA -0.158 44.903 45.100 -0.066 0.000 0.632 214 G HN 0.411 nan 8.290 nan 0.000 0.511 215 K N 2.534 122.897 120.400 -0.062 0.000 2.253 215 K HA 0.454 4.774 4.320 -0.000 0.000 0.277 215 K C -2.272 174.304 176.600 -0.039 0.000 1.053 215 K CA -1.788 54.481 56.287 -0.030 0.000 0.892 215 K CB 2.124 34.614 32.500 -0.017 0.000 1.102 215 K HN 0.158 nan 8.250 nan 0.000 0.469 216 P HA -0.046 nan 4.420 nan 0.000 0.272 216 P C -0.460 176.913 177.300 0.121 0.000 1.230 216 P CA -0.156 62.998 63.100 0.089 0.000 0.788 216 P CB 1.282 33.056 31.700 0.123 0.000 0.949 217 S N -0.071 115.772 115.700 0.239 0.000 2.837 217 S HA 0.262 4.732 4.470 -0.000 0.000 0.314 217 S C 1.124 175.814 174.600 0.150 0.000 1.098 217 S CA -0.389 57.922 58.200 0.184 0.000 0.903 217 S CB 0.382 63.721 63.200 0.231 0.000 1.310 217 S HN 0.528 nan 8.310 nan 0.000 0.581 218 D N 0.494 120.956 120.400 0.104 0.000 2.263 218 D HA -0.118 4.522 4.640 -0.000 0.000 0.208 218 D C 1.870 178.187 176.300 0.028 0.000 0.971 218 D CA 0.718 54.753 54.000 0.059 0.000 0.867 218 D CB -0.506 40.321 40.800 0.045 0.000 0.929 218 D HN 0.475 nan 8.370 nan 0.000 0.492 219 L N 0.132 121.363 121.223 0.014 0.000 2.191 219 L HA 0.039 4.379 4.340 -0.000 0.000 0.212 219 L C 1.797 178.560 176.870 -0.178 0.000 1.103 219 L CA 1.029 55.783 54.840 -0.143 0.000 0.769 219 L CB -0.665 41.170 42.059 -0.372 0.000 0.908 219 L HN 0.405 nan 8.230 nan 0.000 0.438 220 G N -1.478 107.300 108.800 -0.037 0.000 2.443 220 G HA2 0.039 3.999 3.960 -0.000 0.000 0.209 220 G HA3 0.039 3.999 3.960 -0.000 0.000 0.209 220 G C 0.488 175.443 174.900 0.092 0.000 1.176 220 G CA -0.475 44.626 45.100 0.003 0.000 1.074 220 G HN 0.619 nan 8.290 nan 0.000 0.577 221 G N -0.636 108.192 108.800 0.047 0.000 2.249 221 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.273 221 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.273 221 G C 0.255 175.227 174.900 0.121 0.000 1.036 221 G CA 1.325 46.484 45.100 0.097 0.000 0.824 221 G HN 2.010 nan 8.290 nan 0.000 0.504 222 N N 0.676 119.432 118.700 0.093 0.000 2.663 222 N HA 0.423 5.163 4.740 -0.000 0.000 0.250 222 N C 0.054 175.606 175.510 0.069 0.000 1.129 222 N CA 0.026 53.126 53.050 0.083 0.000 0.995 222 N CB -0.256 38.274 38.487 0.071 0.000 1.324 222 N HN 0.843 nan 8.380 nan 0.000 0.512 223 N N 1.153 119.899 118.700 0.077 0.000 2.405 223 N HA 0.164 4.904 4.740 -0.000 0.000 0.274 223 N C 0.156 175.716 175.510 0.083 0.000 1.170 223 N CA -0.912 52.180 53.050 0.069 0.000 0.848 223 N CB 0.711 39.237 38.487 0.065 0.000 1.629 223 N HN -0.007 nan 8.380 nan 0.000 0.481 224 L N 1.557 122.823 121.223 0.072 0.000 1.997 224 L HA 0.044 4.384 4.340 -0.000 0.000 0.216 224 L C -1.006 175.935 176.870 0.119 0.000 1.074 224 L CA 2.306 57.199 54.840 0.089 0.000 0.763 224 L CB -1.310 40.773 42.059 0.040 0.000 0.890 224 L HN 0.721 nan 8.230 nan 0.000 0.434 225 P HA -0.178 nan 4.420 nan 0.000 0.215 225 P C 1.564 178.950 177.300 0.144 0.000 1.157 225 P CA 2.182 65.342 63.100 0.101 0.000 0.874 225 P CB -0.238 31.506 31.700 0.074 0.000 0.790 226 A N -0.412 122.493 122.820 0.142 0.000 1.972 226 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 226 A C 2.081 179.760 177.584 0.159 0.000 1.169 226 A CA 1.718 53.858 52.037 0.171 0.000 0.635 226 A CB -0.960 18.123 19.000 0.138 0.000 0.810 226 A HN 0.159 nan 8.150 nan 0.000 0.446 227 K N -1.833 118.652 120.400 0.142 0.000 2.031 227 K HA -0.005 4.315 4.320 -0.000 0.000 0.205 227 K C 1.778 178.455 176.600 0.128 0.000 1.049 227 K CA 1.290 57.646 56.287 0.115 0.000 0.939 227 K CB -0.307 32.261 32.500 0.114 0.000 0.717 227 K HN 0.418 nan 8.250 nan 0.000 0.438 228 F N 1.980 121.953 119.950 0.038 0.000 2.134 228 F HA -0.150 4.377 4.527 -0.000 0.000 0.299 228 F C 1.994 177.838 175.800 0.074 0.000 1.097 228 F CA 1.234 59.258 58.000 0.041 0.000 1.264 228 F CB -0.157 38.850 39.000 0.011 0.000 1.001 228 F HN -0.079 nan 8.300 nan 0.000 0.479 229 L N -0.479 120.864 121.223 0.199 0.000 2.012 229 L HA -0.242 4.097 4.340 -0.000 0.000 0.210 229 L C 2.445 179.362 176.870 0.079 0.000 1.073 229 L CA 1.700 56.593 54.840 0.088 0.000 0.748 229 L CB -0.684 41.264 42.059 -0.185 0.000 0.891 229 L HN 0.073 nan 8.230 nan 0.000 0.431 230 E N 0.421 120.684 120.200 0.106 0.000 2.038 230 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 230 E C 2.090 178.692 176.600 0.004 0.000 1.000 230 E CA 1.608 58.088 56.400 0.133 0.000 0.803 230 E CB -0.593 29.170 29.700 0.106 0.000 0.750 230 E HN 0.369 nan 8.360 nan 0.000 0.448 231 G N -0.217 108.546 108.800 -0.062 0.000 2.469 231 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.219 231 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.219 231 G C 1.554 176.370 174.900 -0.140 0.000 1.150 231 G CA 0.915 45.925 45.100 -0.151 0.000 0.763 231 G HN 0.385 nan 8.290 nan 0.000 0.561 232 F N 2.070 121.883 119.950 -0.229 0.000 2.102 232 F HA -0.135 4.392 4.527 -0.000 0.000 0.298 232 F C 2.640 178.394 175.800 -0.078 0.000 1.105 232 F CA 1.984 59.892 58.000 -0.153 0.000 1.239 232 F CB -0.493 38.458 39.000 -0.080 0.000 0.991 232 F HN 0.093 nan 8.300 nan 0.000 0.474 233 V N -0.856 118.843 119.914 -0.357 0.000 3.217 233 V HA -0.013 4.107 4.120 -0.000 0.000 0.264 233 V C 2.360 178.293 176.094 -0.268 0.000 1.135 233 V CA 1.482 63.545 62.300 -0.395 0.000 1.142 233 V CB -1.200 30.580 31.823 -0.071 0.000 0.754 233 V HN 0.410 nan 8.190 nan 0.000 0.484 234 R N 0.821 121.181 120.500 -0.233 0.000 2.105 234 R HA -0.145 4.195 4.340 -0.000 0.000 0.239 234 R C 2.303 178.419 176.300 -0.307 0.000 1.135 234 R CA 2.265 58.208 56.100 -0.262 0.000 0.967 234 R CB -0.718 29.431 30.300 -0.252 0.000 0.861 234 R HN 0.615 nan 8.270 nan 0.000 0.442 235 T N 0.046 114.428 114.554 -0.288 0.000 2.665 235 T HA -0.212 4.138 4.350 -0.000 0.000 0.268 235 T C 1.863 176.445 174.700 -0.197 0.000 1.035 235 T CA 1.891 63.846 62.100 -0.242 0.000 1.151 235 T CB -0.378 68.355 68.868 -0.224 0.000 0.862 235 T HN 0.545 nan 8.240 nan 0.000 0.438 236 S N 2.096 117.679 115.700 -0.195 0.000 2.399 236 S HA -0.128 4.342 4.470 -0.000 0.000 0.231 236 S C 1.937 176.531 174.600 -0.010 0.000 1.022 236 S CA 0.969 59.118 58.200 -0.085 0.000 0.983 236 S CB -0.562 62.589 63.200 -0.081 0.000 0.803 236 S HN 0.449 nan 8.310 nan 0.000 0.480 237 N N 1.317 119.970 118.700 -0.078 0.000 2.188 237 N HA 0.003 4.743 4.740 -0.000 0.000 0.184 237 N C 1.610 177.092 175.510 -0.046 0.000 1.018 237 N CA 1.419 54.468 53.050 -0.002 0.000 0.858 237 N CB -0.226 38.211 38.487 -0.084 0.000 0.989 237 N HN 0.376 nan 8.380 nan 0.000 0.426 238 I N 1.960 122.359 120.570 -0.285 0.000 2.286 238 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 238 I C 2.147 178.209 176.117 -0.090 0.000 1.104 238 I CA 1.015 62.151 61.300 -0.274 0.000 1.397 238 I CB -0.853 36.964 38.000 -0.305 0.000 1.072 238 I HN 0.060 nan 8.210 nan 0.000 0.417 239 K N 0.088 120.457 120.400 -0.051 0.000 2.103 239 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 239 K C 2.194 178.817 176.600 0.037 0.000 1.048 239 K CA 1.466 57.745 56.287 -0.014 0.000 0.930 239 K CB -0.403 32.097 32.500 -0.000 0.000 0.716 239 K HN 0.177 nan 8.250 nan 0.000 0.444 240 F N 2.322 122.271 119.950 -0.002 0.000 2.113 240 F HA -0.228 4.299 4.527 -0.000 0.000 0.297 240 F C 2.782 178.613 175.800 0.052 0.000 1.103 240 F CA 1.582 59.624 58.000 0.070 0.000 1.248 240 F CB -0.199 38.883 39.000 0.137 0.000 0.999 240 F HN 0.051 nan 8.300 nan 0.000 0.475 241 Q N 0.194 120.053 119.800 0.099 0.000 2.061 241 Q HA -0.255 4.085 4.340 -0.000 0.000 0.204 241 Q C 1.798 177.608 176.000 -0.317 0.000 0.984 241 Q CA 2.223 57.766 55.803 -0.432 0.000 0.846 241 Q CB -0.299 28.139 28.738 -0.500 0.000 0.902 241 Q HN 0.389 nan 8.270 nan 0.000 0.421 242 D N 0.084 120.374 120.400 -0.182 0.000 2.117 242 D HA -0.144 4.496 4.640 -0.000 0.000 0.197 242 D C 1.727 177.946 176.300 -0.134 0.000 0.987 242 D CA 1.400 55.317 54.000 -0.140 0.000 0.829 242 D CB -0.333 40.407 40.800 -0.101 0.000 0.961 242 D HN 0.418 nan 8.370 nan 0.000 0.460 243 A N 0.238 122.965 122.820 -0.156 0.000 1.858 243 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 243 A C 2.234 179.703 177.584 -0.191 0.000 1.190 243 A CA 1.384 53.318 52.037 -0.172 0.000 0.617 243 A CB -1.233 17.645 19.000 -0.203 0.000 0.827 243 A HN 0.304 nan 8.150 nan 0.000 0.443 244 Y N 1.473 121.535 120.300 -0.397 0.000 2.114 244 Y HA -0.298 4.252 4.550 -0.000 0.000 0.282 244 Y C 2.387 178.196 175.900 -0.153 0.000 1.165 244 Y CA 2.383 60.308 58.100 -0.291 0.000 1.148 244 Y CB -0.232 38.105 38.460 -0.204 0.000 0.972 244 Y HN 0.342 nan 8.280 nan 0.000 0.504 245 N N 0.217 118.904 118.700 -0.022 0.000 2.058 245 N HA -0.178 4.562 4.740 -0.000 0.000 0.191 245 N C 2.032 177.481 175.510 -0.103 0.000 1.037 245 N CA 1.520 54.540 53.050 -0.049 0.000 0.848 245 N CB -0.939 37.518 38.487 -0.051 0.000 1.021 245 N HN 0.499 nan 8.380 nan 0.000 0.422 246 A N 0.661 123.418 122.820 -0.105 0.000 1.948 246 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 246 A C 2.221 179.739 177.584 -0.109 0.000 1.177 246 A CA 1.969 53.950 52.037 -0.094 0.000 0.636 246 A CB -1.148 17.800 19.000 -0.086 0.000 0.815 246 A HN 0.384 nan 8.150 nan 0.000 0.449 247 G N -2.214 106.493 108.800 -0.154 0.000 2.776 247 G HA2 0.331 4.291 3.960 -0.000 0.000 0.209 247 G HA3 0.331 4.291 3.960 -0.000 0.000 0.209 247 G C 1.167 175.962 174.900 -0.175 0.000 1.145 247 G CA 0.685 45.686 45.100 -0.165 0.000 0.791 247 G HN 1.720 nan 8.290 nan 0.000 0.530 248 G N -1.407 107.289 108.800 -0.174 0.000 2.176 248 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.232 248 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.232 248 G C 0.772 175.572 174.900 -0.167 0.000 0.986 248 G CA 0.154 45.185 45.100 -0.116 0.000 0.643 248 G HN 1.128 nan 8.290 nan 0.000 0.522 249 G N 0.064 108.563 108.800 -0.502 0.000 2.414 249 G HA2 0.510 4.470 3.960 -0.000 0.000 0.236 249 G HA3 0.510 4.470 3.960 -0.000 0.000 0.236 249 G C 0.274 175.023 174.900 -0.252 0.000 1.293 249 G CA 0.680 45.219 45.100 -0.935 0.000 0.869 249 G HN 1.705 nan 8.290 nan 0.000 0.556 250 H N -1.641 117.423 119.070 -0.010 0.000 3.043 250 H HA 0.282 4.838 4.556 -0.000 0.000 0.244 250 H C 0.088 175.507 175.328 0.151 0.000 1.199 250 H CA -0.534 55.577 56.048 0.105 0.000 0.956 250 H CB -0.436 29.341 29.762 0.024 0.000 2.305 250 H HN 0.513 nan 8.280 nan 0.000 0.665 251 N N 0.468 119.248 118.700 0.133 0.000 2.547 251 N HA 0.237 4.977 4.740 -0.000 0.000 0.285 251 N C -0.459 175.046 175.510 -0.009 0.000 1.600 251 N CA -0.094 52.996 53.050 0.065 0.000 0.872 251 N CB 0.680 39.153 38.487 -0.024 0.000 1.412 251 N HN 0.474 nan 8.380 nan 0.000 0.489 252 G N 0.203 108.998 108.800 -0.007 0.000 2.473 252 G HA2 0.602 4.561 3.960 -0.000 0.000 0.321 252 G HA3 0.602 4.561 3.960 -0.000 0.000 0.321 252 G C -1.059 173.538 174.900 -0.505 0.000 1.200 252 G CA -0.247 44.593 45.100 -0.434 0.000 0.963 252 G HN 0.021 nan 8.290 nan 0.000 0.483 253 V N 0.665 120.024 119.914 -0.925 0.000 2.531 253 V HA 0.534 4.654 4.120 -0.000 0.000 0.301 253 V C -1.328 173.953 176.094 -1.355 0.000 1.034 253 V CA -0.580 61.157 62.300 -0.938 0.000 0.865 253 V CB 1.429 32.586 31.823 -1.110 0.000 0.995 253 V HN 0.584 nan 8.190 nan 0.000 0.424 254 F N 2.600 122.180 119.950 -0.616 0.000 2.445 254 F HA 0.481 5.008 4.527 -0.000 0.000 0.348 254 F C -0.052 175.232 175.800 -0.860 0.000 1.125 254 F CA -0.708 56.813 58.000 -0.799 0.000 0.983 254 F CB 1.605 40.220 39.000 -0.643 0.000 1.198 254 F HN 0.386 nan 8.300 nan 0.000 0.436 255 D N 3.886 123.833 120.400 -0.754 0.000 2.472 255 D HA 0.315 4.955 4.640 -0.000 0.000 0.234 255 D C -1.212 174.890 176.300 -0.330 0.000 1.088 255 D CA -0.277 53.503 54.000 -0.367 0.000 0.882 255 D CB 0.231 41.022 40.800 -0.015 0.000 1.037 255 D HN 0.122 nan 8.370 nan 0.000 0.520 256 F N 4.747 124.691 119.950 -0.010 0.000 2.449 256 F HA 0.336 4.863 4.527 -0.000 0.000 0.344 256 F C -1.635 174.138 175.800 -0.046 0.000 1.180 256 F CA -2.131 55.818 58.000 -0.086 0.000 1.209 256 F CB 0.430 39.392 39.000 -0.064 0.000 1.440 256 F HN 0.124 nan 8.300 nan 0.000 0.526 257 P HA 0.056 nan 4.420 nan 0.000 0.275 257 P C -0.124 177.210 177.300 0.058 0.000 1.270 257 P CA -0.117 63.046 63.100 0.106 0.000 0.791 257 P CB 1.359 33.147 31.700 0.147 0.000 1.089 258 D N -1.117 119.309 120.400 0.043 0.000 2.538 258 D HA 0.180 4.820 4.640 -0.000 0.000 0.234 258 D C -0.165 176.135 176.300 -0.001 0.000 1.191 258 D CA -0.103 53.906 54.000 0.015 0.000 0.828 258 D CB -0.428 40.383 40.800 0.019 0.000 0.981 258 D HN 0.403 nan 8.370 nan 0.000 0.490 259 S N -2.199 113.491 115.700 -0.017 0.000 2.672 259 S HA 0.801 5.271 4.470 -0.000 0.000 0.271 259 S C -0.059 174.414 174.600 -0.211 0.000 1.171 259 S CA -0.414 57.745 58.200 -0.069 0.000 0.817 259 S CB 1.424 64.625 63.200 0.002 0.000 1.150 259 S HN 0.479 nan 8.310 nan 0.000 0.478 260 G N 0.227 108.718 108.800 -0.515 0.000 2.784 260 G HA2 0.412 4.372 3.960 -0.000 0.000 0.686 260 G HA3 0.412 4.372 3.960 -0.000 0.000 0.686 260 G C -0.396 174.082 174.900 -0.703 0.000 1.156 260 G CA 0.006 44.372 45.100 -1.223 0.000 0.757 260 G HN 2.027 nan 8.290 nan 0.000 0.642 261 T N -1.427 112.696 114.554 -0.719 0.000 2.762 261 T HA 0.638 4.988 4.350 -0.000 0.000 0.272 261 T C 0.200 174.870 174.700 -0.050 0.000 0.982 261 T CA -0.477 61.536 62.100 -0.145 0.000 1.013 261 T CB 1.847 70.731 68.868 0.028 0.000 1.309 261 T HN 0.984 nan 8.240 nan 0.000 0.572 262 H N 1.216 120.265 119.070 -0.036 0.000 2.970 262 H HA 0.540 5.096 4.556 -0.000 0.000 0.226 262 H C -0.070 175.077 175.328 -0.303 0.000 1.909 262 H CA 0.186 56.234 56.048 0.002 0.000 1.388 262 H CB -0.781 29.091 29.762 0.183 0.000 1.773 262 H HN 0.758 nan 8.280 nan 0.000 0.559 263 S N -0.669 114.511 115.700 -0.866 0.000 2.588 263 S HA 0.089 4.559 4.470 -0.000 0.000 0.275 263 S C 0.428 174.179 174.600 -1.415 0.000 1.130 263 S CA -1.129 56.550 58.200 -0.869 0.000 0.855 263 S CB 0.385 63.451 63.200 -0.223 0.000 1.116 263 S HN 0.480 nan 8.310 nan 0.000 0.472 264 W N 1.042 121.942 121.300 -0.667 0.000 2.364 264 W HA -0.015 4.645 4.660 -0.000 0.000 0.281 264 W C 1.916 178.262 176.519 -0.288 0.000 1.219 264 W CA 1.384 58.557 57.345 -0.286 0.000 1.220 264 W CB -0.391 29.032 29.460 -0.061 0.000 1.127 264 W HN 0.821 nan 8.180 nan 0.000 0.556 265 E N -0.961 119.118 120.200 -0.202 0.000 2.118 265 E HA -0.238 4.112 4.350 -0.000 0.000 0.195 265 E C 1.622 177.985 176.600 -0.396 0.000 0.992 265 E CA 1.717 57.935 56.400 -0.303 0.000 0.804 265 E CB -0.777 28.623 29.700 -0.500 0.000 0.741 265 E HN 0.382 nan 8.360 nan 0.000 0.458 266 Y N -1.109 119.044 120.300 -0.245 0.000 2.220 266 Y HA -0.138 4.412 4.550 -0.000 0.000 0.291 266 Y C 1.960 177.736 175.900 -0.207 0.000 1.129 266 Y CA 0.677 58.627 58.100 -0.249 0.000 1.161 266 Y CB -0.477 37.806 38.460 -0.294 0.000 0.997 266 Y HN 0.143 nan 8.280 nan 0.000 0.522 267 W N -0.027 121.278 121.300 0.008 0.000 2.388 267 W HA -0.022 4.638 4.660 -0.000 0.000 0.294 267 W C 2.425 179.073 176.519 0.214 0.000 1.212 267 W CA 1.158 58.486 57.345 -0.028 0.000 1.271 267 W CB -1.518 27.757 29.460 -0.309 0.000 1.126 267 W HN 0.138 nan 8.180 nan 0.000 0.535 268 G N 0.632 109.718 108.800 0.476 0.000 2.414 268 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.215 268 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.215 268 G C 1.830 176.988 174.900 0.430 0.000 1.188 268 G CA 2.006 47.483 45.100 0.627 0.000 0.783 268 G HN 0.216 nan 8.290 nan 0.000 0.537 269 A N 0.235 123.181 122.820 0.210 0.000 1.917 269 A HA -0.197 4.123 4.320 -0.000 0.000 0.219 269 A C 2.326 179.883 177.584 -0.044 0.000 1.182 269 A CA 2.472 54.529 52.037 0.033 0.000 0.633 269 A CB -0.513 18.500 19.000 0.021 0.000 0.819 269 A HN 0.440 nan 8.150 nan 0.000 0.448 270 Q N -0.858 118.934 119.800 -0.014 0.000 2.079 270 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 270 Q C 1.876 177.824 176.000 -0.086 0.000 0.974 270 Q CA 1.644 57.407 55.803 -0.067 0.000 0.840 270 Q CB -0.435 28.179 28.738 -0.207 0.000 0.898 270 Q HN 0.556 nan 8.270 nan 0.000 0.430 271 L N 0.547 121.795 121.223 0.043 0.000 2.131 271 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 271 L C 1.853 178.668 176.870 -0.092 0.000 1.092 271 L CA 2.018 56.851 54.840 -0.012 0.000 0.759 271 L CB -0.700 41.467 42.059 0.180 0.000 0.903 271 L HN 0.414 nan 8.230 nan 0.000 0.435 272 N N -0.862 117.652 118.700 -0.310 0.000 2.171 272 N HA -0.165 4.575 4.740 -0.000 0.000 0.184 272 N C 1.859 177.108 175.510 -0.435 0.000 1.021 272 N CA 0.911 53.536 53.050 -0.709 0.000 0.854 272 N CB -0.025 37.593 38.487 -1.449 0.000 0.994 272 N HN 0.475 nan 8.380 nan 0.000 0.426 273 A N 1.824 124.472 122.820 -0.287 0.000 1.978 273 A HA -0.144 4.176 4.320 -0.000 0.000 0.220 273 A C 2.067 179.548 177.584 -0.172 0.000 1.170 273 A CA 1.505 53.454 52.037 -0.147 0.000 0.636 273 A CB -0.562 18.445 19.000 0.012 0.000 0.810 273 A HN 0.617 nan 8.150 nan 0.000 0.448 274 M N -1.771 117.598 119.600 -0.386 0.000 2.494 274 M HA 0.242 4.722 4.480 -0.000 0.000 0.232 274 M C 1.451 177.558 176.300 -0.323 0.000 1.137 274 M CA 1.084 56.009 55.300 -0.626 0.000 1.012 274 M CB -0.246 31.486 32.600 -1.446 0.000 1.567 274 M HN 0.281 nan 8.290 nan 0.000 0.486 275 K N 2.540 122.799 120.400 -0.235 0.000 2.001 275 K HA -0.083 4.237 4.320 -0.000 0.000 0.214 275 K C -0.687 175.813 176.600 -0.166 0.000 1.050 275 K CA 2.001 58.148 56.287 -0.233 0.000 0.934 275 K CB -1.055 31.119 32.500 -0.543 0.000 0.718 275 K HN 0.237 nan 8.250 nan 0.000 0.443 276 P HA -0.172 nan 4.420 nan 0.000 0.216 276 P C 0.577 177.877 177.300 0.001 0.000 1.150 276 P CA 1.696 64.756 63.100 -0.066 0.000 0.837 276 P CB -0.065 31.605 31.700 -0.051 0.000 0.786 277 D N -0.266 120.157 120.400 0.040 0.000 2.117 277 D HA -0.125 4.515 4.640 -0.000 0.000 0.197 277 D C 2.184 178.564 176.300 0.133 0.000 0.987 277 D CA 0.868 54.959 54.000 0.153 0.000 0.829 277 D CB -0.648 40.348 40.800 0.327 0.000 0.961 277 D HN 0.030 nan 8.370 nan 0.000 0.460 278 L N 0.002 121.214 121.223 -0.018 0.000 2.012 278 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 278 L C 2.684 179.516 176.870 -0.064 0.000 1.073 278 L CA 1.335 56.070 54.840 -0.175 0.000 0.748 278 L CB -0.473 41.434 42.059 -0.254 0.000 0.891 278 L HN 0.183 nan 8.230 nan 0.000 0.431 279 Q N -0.483 119.302 119.800 -0.024 0.000 2.061 279 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 279 Q C 2.353 178.366 176.000 0.021 0.000 0.984 279 Q CA 1.570 57.371 55.803 -0.004 0.000 0.846 279 Q CB -0.169 28.558 28.738 -0.017 0.000 0.902 279 Q HN 0.460 nan 8.270 nan 0.000 0.421 280 R N 0.383 120.907 120.500 0.040 0.000 2.070 280 R HA -0.118 4.222 4.340 -0.000 0.000 0.233 280 R C 2.331 178.680 176.300 0.082 0.000 1.137 280 R CA 1.339 57.475 56.100 0.059 0.000 0.945 280 R CB -0.480 29.863 30.300 0.071 0.000 0.845 280 R HN 0.219 nan 8.270 nan 0.000 0.430 281 A N 0.933 123.830 122.820 0.127 0.000 1.969 281 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 281 A C 2.022 179.684 177.584 0.129 0.000 1.169 281 A CA 1.075 53.215 52.037 0.171 0.000 0.635 281 A CB -0.281 18.927 19.000 0.346 0.000 0.810 281 A HN 0.187 nan 8.150 nan 0.000 0.445 282 L N -1.433 119.836 121.223 0.076 0.000 2.567 282 L HA 0.213 4.553 4.340 -0.000 0.000 0.225 282 L C 1.473 178.367 176.870 0.039 0.000 1.119 282 L CA 0.474 55.342 54.840 0.047 0.000 0.871 282 L CB -0.201 41.858 42.059 -0.000 0.000 1.036 282 L HN 0.560 nan 8.230 nan 0.000 0.459 283 G N 1.127 109.951 108.800 0.040 0.000 2.212 283 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.255 283 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.255 283 G C 0.357 175.272 174.900 0.025 0.000 1.062 283 G CA 0.092 45.212 45.100 0.033 0.000 0.815 283 G HN 0.478 nan 8.290 nan 0.000 0.497 284 A N -0.285 122.548 122.820 0.022 0.000 2.445 284 A HA 0.674 4.994 4.320 -0.000 0.000 0.242 284 A C 0.764 178.357 177.584 0.016 0.000 1.075 284 A CA 1.112 53.161 52.037 0.020 0.000 0.777 284 A CB 0.514 19.525 19.000 0.018 0.000 1.013 284 A HN 0.913 nan 8.150 nan 0.000 0.493 285 T N 4.662 119.226 114.554 0.017 0.000 2.893 285 T HA 0.461 4.811 4.350 -0.000 0.000 0.324 285 T C -2.587 172.119 174.700 0.010 0.000 1.082 285 T CA -0.696 61.412 62.100 0.012 0.000 0.983 285 T CB 0.907 69.783 68.868 0.013 0.000 1.005 285 T HN 0.470 nan 8.240 nan 0.000 0.475 286 P HA 0.113 nan 4.420 nan 0.000 0.264 286 P C 0.099 177.401 177.300 0.004 0.000 1.173 286 P CA 0.551 63.651 63.100 -0.000 0.000 0.761 286 P CB 0.296 31.991 31.700 -0.009 0.000 0.794 287 N N 0.000 118.703 118.700 0.005 0.000 1.763 287 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 287 N CA 0.000 53.055 53.050 0.008 0.000 0.885 287 N CB 0.000 38.489 38.487 0.004 0.000 1.341 287 N HN 0.000 nan 8.380 nan 0.000 0.667