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 1yql_1_A DATA FIRST_RESID 9 DATA SEQUENCE SEFGHRTLAS TPALWASIPC PRSELRLDLV LPSGQSFRWR EQSPAHWSGV DATA SEQUENCE LADQVWTLTQ TEEQLHCTVY RXXXSQASRP TPDELEAVRK YFQLDVTLAQ DATA SEQUENCE LYHHWGSVDS HFQEVAQKFQ GVRLLRQDPI ECLFSFICSS CNNIARITGM DATA SEQUENCE VERLCQAFGP RLIQLDDVTY HGFPSLQALA GPEVEAHLRK LGLGYRARYV DATA SEQUENCE SASARAILEE QGGLAWLQQL RESSYEEAHK ALCILPGVGT QVADCICLMA DATA SEQUENCE LDKPQAVPVD VHMWHIAQRD YSWHPTTSQA KGPSPQTNKE LGNFFRSLWG DATA SEQUENCE PYAGWAQAVL FSADLRQ 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.555 174.600 -0.076 0.000 1.055 9 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 9 S CB 0.000 63.236 63.200 0.060 0.000 0.593 10 E N 2.468 122.517 120.200 -0.252 0.000 2.418 10 E HA 0.070 4.417 4.350 -0.004 0.000 0.197 10 E C -0.127 176.118 176.600 -0.591 0.000 1.026 10 E CA 0.703 56.812 56.400 -0.485 0.000 0.862 10 E CB -0.241 29.020 29.700 -0.732 0.000 0.799 10 E HN 0.512 nan 8.360 nan 0.000 0.518 11 F N 0.161 120.137 119.950 0.044 0.000 2.575 11 F HA 0.584 5.108 4.527 -0.004 0.000 0.330 11 F C 1.213 177.051 175.800 0.063 0.000 1.056 11 F CA -0.076 57.949 58.000 0.041 0.000 0.964 11 F CB 1.808 40.824 39.000 0.026 0.000 1.258 11 F HN 0.118 nan 8.300 nan 0.000 0.484 12 G N 0.305 109.268 108.800 0.271 0.000 2.760 12 G HA2 -0.174 3.784 3.960 -0.004 0.000 0.246 12 G HA3 -0.174 3.784 3.960 -0.004 0.000 0.246 12 G C -1.403 173.597 174.900 0.166 0.000 1.359 12 G CA -1.013 44.209 45.100 0.204 0.000 0.861 12 G HN 0.862 nan 8.290 nan 0.000 0.541 13 H N 0.872 120.023 119.070 0.136 0.000 2.683 13 H HA 0.530 5.083 4.556 -0.004 0.000 0.339 13 H C 1.499 176.986 175.328 0.265 0.000 1.081 13 H CA 0.339 56.501 56.048 0.191 0.000 1.432 13 H CB 0.557 30.418 29.762 0.165 0.000 1.462 13 H HN 0.642 nan 8.280 nan 0.000 0.557 14 R N 0.931 121.730 120.500 0.497 0.000 2.652 14 R HA 0.443 4.780 4.340 -0.004 0.000 0.272 14 R C -0.024 176.625 176.300 0.581 0.000 1.162 14 R CA -0.165 56.205 56.100 0.451 0.000 1.199 14 R CB 0.534 31.038 30.300 0.340 0.000 1.166 14 R HN 0.838 nan 8.270 nan 0.000 0.597 15 T N -2.609 112.306 114.554 0.602 0.000 2.853 15 T HA 0.171 4.519 4.350 -0.004 0.000 0.311 15 T C 0.293 175.091 174.700 0.164 0.000 1.307 15 T CA -0.936 61.401 62.100 0.394 0.000 1.019 15 T CB 1.072 69.894 68.868 -0.076 0.000 1.264 15 T HN 0.304 nan 8.240 nan 0.000 0.497 16 L N 1.696 122.722 121.223 -0.328 0.000 2.042 16 L HA 0.122 4.460 4.340 -0.004 0.000 0.210 16 L C 2.736 179.389 176.870 -0.362 0.000 1.076 16 L CA 2.760 57.071 54.840 -0.881 0.000 0.749 16 L CB -1.360 40.192 42.059 -0.844 0.000 0.893 16 L HN 0.989 nan 8.230 nan 0.000 0.432 17 A N -1.842 120.879 122.820 -0.164 0.000 1.832 17 A HA -0.221 4.096 4.320 -0.004 0.000 0.214 17 A C 2.448 180.022 177.584 -0.017 0.000 1.200 17 A CA 1.965 53.951 52.037 -0.085 0.000 0.610 17 A CB -1.355 17.610 19.000 -0.058 0.000 0.842 17 A HN 0.490 nan 8.150 nan 0.000 0.444 18 S N -0.396 115.321 115.700 0.028 0.000 2.414 18 S HA -0.208 4.260 4.470 -0.004 0.000 0.238 18 S C 1.370 176.030 174.600 0.100 0.000 1.055 18 S CA 2.596 60.839 58.200 0.072 0.000 1.174 18 S CB -0.782 62.484 63.200 0.110 0.000 1.087 18 S HN 1.036 nan 8.310 nan 0.000 0.428 19 T N -1.524 113.148 114.554 0.195 0.000 3.377 19 T HA 0.537 4.884 4.350 -0.004 0.000 0.270 19 T C -1.933 172.928 174.700 0.269 0.000 1.586 19 T CA -1.454 60.764 62.100 0.196 0.000 1.487 19 T CB 1.041 70.014 68.868 0.174 0.000 0.994 19 T HN 0.136 nan 8.240 nan 0.000 0.689 20 P HA -0.260 nan 4.420 nan 0.000 0.222 20 P C 1.619 179.025 177.300 0.177 0.000 1.159 20 P CA 2.026 65.190 63.100 0.106 0.000 0.920 20 P CB -0.097 31.624 31.700 0.034 0.000 0.793 21 A N -1.845 121.049 122.820 0.124 0.000 2.239 21 A HA -0.005 4.312 4.320 -0.004 0.000 0.209 21 A C 1.807 179.444 177.584 0.088 0.000 1.171 21 A CA 0.728 52.821 52.037 0.094 0.000 0.768 21 A CB -1.230 17.795 19.000 0.042 0.000 0.790 21 A HN 0.177 nan 8.150 nan 0.000 0.478 22 L N -2.021 119.279 121.223 0.129 0.000 2.607 22 L HA 0.156 4.494 4.340 -0.004 0.000 0.228 22 L C 0.000 176.774 176.870 -0.160 0.000 1.123 22 L CA -0.451 54.351 54.840 -0.064 0.000 0.890 22 L CB -0.005 41.935 42.059 -0.199 0.000 1.103 22 L HN 0.489 nan 8.230 nan 0.000 0.468 23 W N 0.019 121.317 121.300 -0.004 0.000 2.655 23 W HA 0.677 5.334 4.660 -0.005 0.000 0.358 23 W C -0.103 176.464 176.519 0.079 0.000 1.100 23 W CA -0.593 56.783 57.345 0.050 0.000 1.195 23 W CB 1.315 30.817 29.460 0.071 0.000 1.403 23 W HN -0.274 nan 8.180 nan 0.000 0.589 24 A N 1.012 124.059 122.820 0.379 0.000 2.486 24 A HA 0.767 5.084 4.320 -0.004 0.000 0.300 24 A C -0.944 176.803 177.584 0.272 0.000 1.048 24 A CA -0.630 51.564 52.037 0.261 0.000 0.696 24 A CB 1.316 20.424 19.000 0.180 0.000 1.278 24 A HN 0.379 nan 8.150 nan 0.000 0.405 25 S N 0.358 116.169 115.700 0.185 0.000 2.687 25 S HA 0.740 5.208 4.470 -0.004 0.000 0.283 25 S C -0.374 174.237 174.600 0.019 0.000 1.170 25 S CA -0.303 57.938 58.200 0.068 0.000 1.008 25 S CB 0.694 63.897 63.200 0.004 0.000 1.026 25 S HN 0.513 nan 8.310 nan 0.000 0.541 26 I N 2.743 123.281 120.570 -0.055 0.000 2.468 26 I HA 0.299 4.467 4.170 -0.004 0.000 0.285 26 I C -2.656 173.401 176.117 -0.100 0.000 1.039 26 I CA -2.478 58.790 61.300 -0.054 0.000 1.074 26 I CB 2.171 40.136 38.000 -0.057 0.000 1.228 26 I HN 0.309 nan 8.210 nan 0.000 0.436 27 P HA -0.027 nan 4.420 nan 0.000 0.261 27 P C -0.782 176.456 177.300 -0.104 0.000 1.183 27 P CA 0.097 63.145 63.100 -0.086 0.000 0.761 27 P CB 0.265 31.931 31.700 -0.057 0.000 0.785 28 C N 6.658 125.882 119.300 -0.127 0.000 3.072 28 C HA 0.319 4.777 4.460 -0.004 0.000 0.400 28 C C -2.854 172.053 174.990 -0.138 0.000 1.075 28 C CA -1.658 57.278 59.018 -0.137 0.000 1.272 28 C CB 0.741 28.375 27.740 -0.177 0.000 1.670 28 C HN 0.461 nan 8.230 nan 0.000 0.516 29 P HA 0.239 nan 4.420 nan 0.000 0.275 29 P C 0.646 177.875 177.300 -0.119 0.000 1.228 29 P CA 0.084 63.120 63.100 -0.107 0.000 0.786 29 P CB 0.783 32.428 31.700 -0.093 0.000 0.927 30 R N 1.367 121.801 120.500 -0.109 0.000 2.170 30 R HA -0.107 4.231 4.340 -0.004 0.000 0.242 30 R C 2.061 178.289 176.300 -0.121 0.000 1.145 30 R CA 1.966 57.999 56.100 -0.112 0.000 0.984 30 R CB -0.916 29.330 30.300 -0.089 0.000 0.869 30 R HN 0.645 nan 8.270 nan 0.000 0.455 31 S N 0.327 115.953 115.700 -0.123 0.000 2.474 31 S HA -0.044 4.423 4.470 -0.004 0.000 0.235 31 S C 1.464 175.952 174.600 -0.186 0.000 0.997 31 S CA 0.690 58.798 58.200 -0.154 0.000 0.949 31 S CB 0.175 63.293 63.200 -0.137 0.000 0.766 31 S HN 0.196 nan 8.310 nan 0.000 0.517 32 E N 0.215 120.326 120.200 -0.149 0.000 2.452 32 E HA 0.407 4.755 4.350 -0.004 0.000 0.197 32 E C -0.289 176.246 176.600 -0.107 0.000 1.022 32 E CA 0.055 56.378 56.400 -0.127 0.000 0.890 32 E CB 0.814 30.451 29.700 -0.106 0.000 0.918 32 E HN 0.531 nan 8.360 nan 0.000 0.496 33 L N -0.299 120.843 121.223 -0.135 0.000 2.703 33 L HA 0.341 4.678 4.340 -0.004 0.000 0.257 33 L C -1.876 174.895 176.870 -0.165 0.000 0.923 33 L CA -0.197 54.552 54.840 -0.151 0.000 0.936 33 L CB 1.614 43.528 42.059 -0.241 0.000 1.482 33 L HN -0.248 nan 8.230 nan 0.000 0.432 34 R N 5.194 125.606 120.500 -0.147 0.000 2.521 34 R HA 0.462 4.799 4.340 -0.004 0.000 0.295 34 R C 0.640 176.823 176.300 -0.196 0.000 1.183 34 R CA -0.629 55.385 56.100 -0.143 0.000 0.957 34 R CB 1.329 31.573 30.300 -0.094 0.000 1.171 34 R HN 0.808 nan 8.270 nan 0.000 0.494 35 L N 1.788 122.848 121.223 -0.272 0.000 1.997 35 L HA -0.324 4.013 4.340 -0.004 0.000 0.216 35 L C 2.015 178.504 176.870 -0.635 0.000 1.074 35 L CA 1.847 56.388 54.840 -0.499 0.000 0.763 35 L CB -0.369 41.354 42.059 -0.560 0.000 0.890 35 L HN 0.686 nan 8.230 nan 0.000 0.434 36 D N -0.238 119.991 120.400 -0.284 0.000 2.351 36 D HA -0.187 4.450 4.640 -0.004 0.000 0.216 36 D C 1.819 178.068 176.300 -0.085 0.000 0.968 36 D CA 1.049 55.016 54.000 -0.055 0.000 0.899 36 D CB 0.003 40.944 40.800 0.235 0.000 0.907 36 D HN 0.282 nan 8.370 nan 0.000 0.514 37 L N -0.178 120.973 121.223 -0.120 0.000 2.664 37 L HA 0.157 4.495 4.340 -0.004 0.000 0.233 37 L C 1.930 178.753 176.870 -0.079 0.000 1.113 37 L CA 0.203 55.016 54.840 -0.044 0.000 0.896 37 L CB 0.972 43.036 42.059 0.008 0.000 1.163 37 L HN -0.097 nan 8.230 nan 0.000 0.497 38 V N -1.853 117.949 119.914 -0.186 0.000 2.854 38 V HA 0.023 4.141 4.120 -0.004 0.000 0.236 38 V C 2.011 177.951 176.094 -0.257 0.000 1.157 38 V CA 0.379 62.563 62.300 -0.192 0.000 1.187 38 V CB -0.020 31.697 31.823 -0.178 0.000 0.949 38 V HN 0.100 nan 8.190 nan 0.000 0.488 39 L N 1.542 122.509 121.223 -0.428 0.000 2.127 39 L HA -0.050 4.287 4.340 -0.004 0.000 0.211 39 L C -0.494 176.270 176.870 -0.177 0.000 1.089 39 L CA 1.601 56.183 54.840 -0.429 0.000 0.757 39 L CB -1.336 40.245 42.059 -0.797 0.000 0.899 39 L HN 0.440 nan 8.230 nan 0.000 0.434 40 P HA 0.141 nan 4.420 nan 0.000 0.278 40 P C 0.497 177.818 177.300 0.036 0.000 1.502 40 P CA 0.238 63.376 63.100 0.064 0.000 1.114 40 P CB 0.791 32.624 31.700 0.221 0.000 1.541 41 S N -0.071 115.611 115.700 -0.029 0.000 2.634 41 S HA 0.365 4.832 4.470 -0.004 0.000 0.221 41 S C 1.555 176.202 174.600 0.078 0.000 0.952 41 S CA 0.538 58.750 58.200 0.020 0.000 0.930 41 S CB -0.465 62.743 63.200 0.014 0.000 0.780 41 S HN 0.407 nan 8.310 nan 0.000 0.498 42 G N 1.246 110.001 108.800 -0.076 0.000 2.141 42 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.231 42 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.231 42 G C 0.559 175.302 174.900 -0.261 0.000 0.984 42 G CA 0.367 45.370 45.100 -0.162 0.000 0.660 42 G HN 0.487 nan 8.290 nan 0.000 0.525 43 Q N -0.324 119.316 119.800 -0.267 0.000 2.123 43 Q HA 0.317 4.655 4.340 -0.004 0.000 0.193 43 Q C 1.554 177.433 176.000 -0.202 0.000 0.981 43 Q CA 1.096 56.832 55.803 -0.111 0.000 0.833 43 Q CB 0.185 28.822 28.738 -0.169 0.000 0.914 43 Q HN 0.517 nan 8.270 nan 0.000 0.484 44 S N -0.824 114.737 115.700 -0.232 0.000 2.509 44 S HA 0.335 4.803 4.470 -0.004 0.000 0.297 44 S C -0.465 174.008 174.600 -0.212 0.000 1.118 44 S CA -0.685 57.486 58.200 -0.048 0.000 1.074 44 S CB 0.503 63.893 63.200 0.317 0.000 1.038 44 S HN 0.218 nan 8.310 nan 0.000 0.498 45 F N 2.517 122.565 119.950 0.163 0.000 2.647 45 F HA 0.457 4.981 4.527 -0.004 0.000 0.300 45 F C 1.762 177.671 175.800 0.180 0.000 1.106 45 F CA -0.476 57.613 58.000 0.148 0.000 1.313 45 F CB 0.368 39.398 39.000 0.050 0.000 1.007 45 F HN 0.430 nan 8.300 nan 0.000 0.536 46 R N -0.797 119.899 120.500 0.326 0.000 2.507 46 R HA 0.124 4.461 4.340 -0.004 0.000 0.298 46 R C -1.150 175.157 176.300 0.012 0.000 0.999 46 R CA -0.018 56.181 56.100 0.165 0.000 1.082 46 R CB -0.004 30.353 30.300 0.095 0.000 1.246 46 R HN 0.187 nan 8.270 nan 0.000 0.553 47 W N 1.116 122.590 121.300 0.291 0.000 2.573 47 W HA 0.432 5.089 4.660 -0.004 0.000 0.326 47 W C 0.308 177.102 176.519 0.458 0.000 1.049 47 W CA -0.601 56.975 57.345 0.385 0.000 1.220 47 W CB 1.164 30.846 29.460 0.370 0.000 1.373 47 W HN -0.350 nan 8.180 nan 0.000 0.507 48 R N 1.466 122.362 120.500 0.660 0.000 2.686 48 R HA 0.209 4.546 4.340 -0.004 0.000 0.283 48 R C -0.927 175.504 176.300 0.219 0.000 0.978 48 R CA -1.280 55.067 56.100 0.411 0.000 0.897 48 R CB 1.818 32.248 30.300 0.216 0.000 1.192 48 R HN 0.656 nan 8.270 nan 0.000 0.457 49 E N 3.109 123.158 120.200 -0.253 0.000 1.964 49 E HA 0.016 4.363 4.350 -0.004 0.000 0.264 49 E C 0.228 176.647 176.600 -0.302 0.000 1.120 49 E CA -0.198 55.779 56.400 -0.705 0.000 1.061 49 E CB 0.469 29.400 29.700 -1.282 0.000 1.190 49 E HN 0.245 nan 8.360 nan 0.000 0.459 50 Q N 0.788 120.492 119.800 -0.159 0.000 1.985 50 Q HA -0.115 4.223 4.340 -0.004 0.000 0.207 50 Q C 0.879 176.775 176.000 -0.174 0.000 0.996 50 Q CA 1.436 57.113 55.803 -0.210 0.000 0.851 50 Q CB -0.416 28.069 28.738 -0.421 0.000 0.921 50 Q HN 0.526 nan 8.270 nan 0.000 0.418 51 S N 0.895 116.519 115.700 -0.126 0.000 2.638 51 S HA 0.517 4.984 4.470 -0.004 0.000 0.298 51 S C -2.611 171.923 174.600 -0.110 0.000 1.111 51 S CA -1.774 56.344 58.200 -0.136 0.000 1.027 51 S CB 1.854 64.928 63.200 -0.210 0.000 1.064 51 S HN -0.045 nan 8.310 nan 0.000 0.525 52 P HA 0.109 nan 4.420 nan 0.000 0.263 52 P C 0.642 178.017 177.300 0.125 0.000 1.175 52 P CA 1.307 64.389 63.100 -0.030 0.000 0.761 52 P CB 0.266 31.958 31.700 -0.014 0.000 0.794 53 A N 1.951 124.806 122.820 0.059 0.000 2.945 53 A HA -0.236 4.082 4.320 -0.004 0.000 0.263 53 A C -0.150 177.531 177.584 0.162 0.000 1.293 53 A CA 1.261 53.393 52.037 0.159 0.000 0.944 53 A CB -2.960 16.139 19.000 0.165 0.000 1.093 53 A HN 0.757 nan 8.150 nan 0.000 0.786 54 H N -2.027 116.983 119.070 -0.101 0.000 2.589 54 H HA 0.559 5.113 4.556 -0.004 0.000 0.335 54 H C -0.656 174.652 175.328 -0.033 0.000 1.019 54 H CA -0.357 55.749 56.048 0.098 0.000 1.213 54 H CB 0.535 30.401 29.762 0.173 0.000 1.472 54 H HN 0.451 nan 8.280 nan 0.000 0.508 55 W N 2.151 123.697 121.300 0.409 0.000 2.475 55 W HA 0.611 5.269 4.660 -0.004 0.000 0.317 55 W C -0.339 176.591 176.519 0.685 0.000 1.046 55 W CA -0.531 57.109 57.345 0.491 0.000 1.215 55 W CB 1.452 31.154 29.460 0.404 0.000 1.335 55 W HN 0.369 nan 8.180 nan 0.000 0.471 56 S N 1.803 117.987 115.700 0.807 0.000 2.473 56 S HA 0.922 5.389 4.470 -0.004 0.000 0.307 56 S C -0.009 174.807 174.600 0.360 0.000 1.094 56 S CA -0.718 57.854 58.200 0.621 0.000 1.070 56 S CB 1.701 65.228 63.200 0.546 0.000 1.019 56 S HN 0.720 nan 8.310 nan 0.000 0.480 57 G N 0.649 109.328 108.800 -0.200 0.000 2.548 57 G HA2 0.519 4.477 3.960 -0.004 0.000 0.301 57 G HA3 0.519 4.477 3.960 -0.004 0.000 0.301 57 G C -1.742 172.772 174.900 -0.643 0.000 1.349 57 G CA -0.534 44.127 45.100 -0.732 0.000 0.792 57 G HN 0.608 nan 8.290 nan 0.000 0.481 58 V N 0.609 120.232 119.914 -0.484 0.000 2.465 58 V HA 0.680 4.798 4.120 -0.004 0.000 0.279 58 V C -0.036 175.934 176.094 -0.206 0.000 1.045 58 V CA -0.460 61.726 62.300 -0.191 0.000 0.938 58 V CB 1.141 32.946 31.823 -0.029 0.000 0.986 58 V HN 0.670 nan 8.190 nan 0.000 0.467 59 L N 4.556 125.783 121.223 0.006 0.000 2.476 59 L HA 0.712 5.050 4.340 -0.004 0.000 0.269 59 L C 0.411 177.325 176.870 0.073 0.000 0.965 59 L CA -0.515 54.259 54.840 -0.109 0.000 0.845 59 L CB 1.562 43.458 42.059 -0.271 0.000 1.259 59 L HN 0.939 nan 8.230 nan 0.000 0.403 60 A N 3.645 126.469 122.820 0.006 0.000 2.519 60 A HA -0.202 4.115 4.320 -0.004 0.000 0.297 60 A C 0.687 178.352 177.584 0.136 0.000 1.472 60 A CA 1.102 53.194 52.037 0.091 0.000 0.739 60 A CB -1.649 17.425 19.000 0.122 0.000 1.096 60 A HN 1.058 nan 8.150 nan 0.000 0.414 61 D N -2.097 118.364 120.400 0.103 0.000 3.070 61 D HA -0.209 4.429 4.640 -0.004 0.000 0.220 61 D C 0.295 176.640 176.300 0.074 0.000 1.176 61 D CA 2.120 56.173 54.000 0.088 0.000 0.924 61 D CB -0.960 39.887 40.800 0.078 0.000 1.124 61 D HN 1.003 nan 8.370 nan 0.000 0.411 62 Q N -0.862 119.005 119.800 0.112 0.000 2.495 62 Q HA 0.618 4.956 4.340 -0.004 0.000 0.287 62 Q C -0.544 175.479 176.000 0.038 0.000 1.078 62 Q CA -0.916 54.904 55.803 0.029 0.000 0.793 62 Q CB 2.825 31.538 28.738 -0.041 0.000 1.459 62 Q HN -0.077 nan 8.270 nan 0.000 0.422 63 V N 1.134 120.970 119.914 -0.131 0.000 2.439 63 V HA 0.384 4.502 4.120 -0.004 0.000 0.282 63 V C -1.105 174.963 176.094 -0.043 0.000 1.039 63 V CA -0.234 61.948 62.300 -0.197 0.000 0.913 63 V CB 0.328 31.820 31.823 -0.552 0.000 0.983 63 V HN 0.596 nan 8.190 nan 0.000 0.460 64 W N 1.858 123.160 121.300 0.004 0.000 2.902 64 W HA 0.719 5.376 4.660 -0.005 0.000 0.346 64 W C -0.151 176.577 176.519 0.347 0.000 1.139 64 W CA -0.514 56.948 57.345 0.196 0.000 1.139 64 W CB 1.977 31.587 29.460 0.251 0.000 1.439 64 W HN 0.339 nan 8.180 nan 0.000 0.558 65 T N 2.634 117.575 114.554 0.646 0.000 2.886 65 T HA 0.736 5.083 4.350 -0.004 0.000 0.292 65 T C -0.977 174.123 174.700 0.667 0.000 1.012 65 T CA -0.667 61.829 62.100 0.660 0.000 0.982 65 T CB 0.840 70.078 68.868 0.616 0.000 1.018 65 T HN 0.156 nan 8.240 nan 0.000 0.451 66 L N 1.783 123.426 121.223 0.700 0.000 2.388 66 L HA 0.878 5.215 4.340 -0.004 0.000 0.264 66 L C -0.214 176.910 176.870 0.425 0.000 0.998 66 L CA -0.826 54.344 54.840 0.550 0.000 0.817 66 L CB 2.527 44.792 42.059 0.343 0.000 1.338 66 L HN 0.612 nan 8.230 nan 0.000 0.414 67 T N 1.312 116.011 114.554 0.242 0.000 3.012 67 T HA 0.386 4.733 4.350 -0.004 0.000 0.330 67 T C -1.785 172.937 174.700 0.037 0.000 1.321 67 T CA -0.594 61.496 62.100 -0.016 0.000 1.067 67 T CB 1.706 70.184 68.868 -0.650 0.000 1.235 67 T HN 0.720 nan 8.240 nan 0.000 0.479 68 Q N 1.955 121.766 119.800 0.017 0.000 2.348 68 Q HA 0.799 5.136 4.340 -0.004 0.000 0.271 68 Q C -0.392 175.628 176.000 0.034 0.000 1.067 68 Q CA -0.953 54.847 55.803 -0.006 0.000 0.839 68 Q CB 1.940 30.621 28.738 -0.094 0.000 1.354 68 Q HN 0.674 nan 8.270 nan 0.000 0.447 69 T N -1.968 112.606 114.554 0.033 0.000 2.876 69 T HA 0.229 4.576 4.350 -0.004 0.000 0.277 69 T C 0.804 175.491 174.700 -0.022 0.000 0.997 69 T CA -0.368 61.762 62.100 0.050 0.000 0.966 69 T CB 1.038 70.006 68.868 0.167 0.000 1.312 69 T HN 0.720 nan 8.240 nan 0.000 0.598 70 E N 0.188 120.377 120.200 -0.018 0.000 2.153 70 E HA -0.127 4.221 4.350 -0.004 0.000 0.194 70 E C 1.543 178.106 176.600 -0.061 0.000 0.988 70 E CA 1.451 57.827 56.400 -0.040 0.000 0.811 70 E CB -0.039 29.642 29.700 -0.031 0.000 0.746 70 E HN 0.621 nan 8.360 nan 0.000 0.466 71 E N -0.834 119.327 120.200 -0.065 0.000 2.572 71 E HA 0.116 4.464 4.350 -0.004 0.000 0.220 71 E C -0.193 176.332 176.600 -0.125 0.000 0.945 71 E CA 0.052 56.403 56.400 -0.083 0.000 1.070 71 E CB 0.705 30.369 29.700 -0.059 0.000 1.090 71 E HN 0.176 nan 8.360 nan 0.000 0.506 72 Q N 0.545 120.238 119.800 -0.179 0.000 2.387 72 Q HA 0.430 4.768 4.340 -0.004 0.000 0.273 72 Q C -0.626 175.111 176.000 -0.439 0.000 1.089 72 Q CA -0.975 54.632 55.803 -0.326 0.000 0.824 72 Q CB 2.524 30.987 28.738 -0.458 0.000 1.367 72 Q HN -0.004 nan 8.270 nan 0.000 0.443 73 L N 2.642 123.628 121.223 -0.395 0.000 2.295 73 L HA 0.333 4.671 4.340 -0.004 0.000 0.281 73 L C -0.952 175.762 176.870 -0.261 0.000 1.018 73 L CA -0.194 54.463 54.840 -0.305 0.000 0.841 73 L CB 0.421 42.322 42.059 -0.264 0.000 1.218 73 L HN 0.438 nan 8.230 nan 0.000 0.424 74 H N 4.312 123.417 119.070 0.059 0.000 2.620 74 H HA 0.393 4.947 4.556 -0.004 0.000 0.313 74 H C -0.621 175.003 175.328 0.494 0.000 1.075 74 H CA -0.362 55.818 56.048 0.220 0.000 1.397 74 H CB 1.018 30.804 29.762 0.041 0.000 1.446 74 H HN 0.658 nan 8.280 nan 0.000 0.493 75 C N 2.276 121.963 119.300 0.646 0.000 2.561 75 C HA 0.576 5.033 4.460 -0.004 0.000 0.319 75 C C 0.730 175.882 174.990 0.269 0.000 1.198 75 C CA -0.693 58.654 59.018 0.549 0.000 1.665 75 C CB 1.825 29.829 27.740 0.440 0.000 2.258 75 C HN 0.825 nan 8.230 nan 0.000 0.493 76 T N 0.848 115.316 114.554 -0.143 0.000 2.933 76 T HA 0.660 5.007 4.350 -0.004 0.000 0.305 76 T C -1.607 172.727 174.700 -0.610 0.000 1.092 76 T CA -0.279 61.360 62.100 -0.768 0.000 1.008 76 T CB 1.478 69.185 68.868 -1.934 0.000 1.102 76 T HN 0.792 nan 8.240 nan 0.000 0.469 77 V N 5.598 124.962 119.914 -0.916 0.000 2.735 77 V HA 0.745 4.863 4.120 -0.004 0.000 0.310 77 V C -1.873 173.685 176.094 -0.894 0.000 1.061 77 V CA -0.709 60.908 62.300 -1.138 0.000 0.913 77 V CB 1.702 32.443 31.823 -1.803 0.000 1.005 77 V HN 0.929 nan 8.190 nan 0.000 0.428 78 Y N 5.919 125.885 120.300 -0.558 0.000 2.356 78 Y HA 0.650 5.198 4.550 -0.004 0.000 0.334 78 Y C 0.699 176.396 175.900 -0.339 0.000 0.958 78 Y CA -0.677 57.194 58.100 -0.381 0.000 1.196 78 Y CB 1.032 39.297 38.460 -0.326 0.000 1.137 78 Y HN 0.524 nan 8.280 nan 0.000 0.485 84 Q N 0.319 120.088 119.800 -0.052 0.000 2.361 84 Q HA 0.686 5.023 4.340 -0.004 0.000 0.276 84 Q C 0.664 176.613 176.000 -0.085 0.000 1.022 84 Q CA 0.026 55.792 55.803 -0.061 0.000 0.898 84 Q CB -0.353 28.354 28.738 -0.052 0.000 1.246 84 Q HN 2.220 nan 8.270 nan 0.000 0.410 85 A N 1.877 124.637 122.820 -0.100 0.000 2.483 85 A HA 0.591 4.909 4.320 -0.004 0.000 0.238 85 A C 0.576 178.081 177.584 -0.132 0.000 1.070 85 A CA 0.607 52.561 52.037 -0.138 0.000 0.770 85 A CB -0.049 18.861 19.000 -0.149 0.000 1.008 85 A HN 2.316 nan 8.150 nan 0.000 0.497 86 S N -0.727 114.872 115.700 -0.168 0.000 2.597 86 S HA 0.730 5.198 4.470 -0.004 0.000 0.274 86 S C -0.108 174.391 174.600 -0.169 0.000 1.132 86 S CA -0.189 57.930 58.200 -0.134 0.000 0.835 86 S CB 0.517 63.659 63.200 -0.096 0.000 1.092 86 S HN 2.024 nan 8.310 nan 0.000 0.457 87 R N 0.198 120.632 120.500 -0.111 0.000 2.811 87 R HA 0.632 4.969 4.340 -0.004 0.000 0.265 87 R C -2.856 173.384 176.300 -0.101 0.000 1.026 87 R CA -0.523 55.521 56.100 -0.094 0.000 1.142 87 R CB -1.871 28.425 30.300 -0.007 0.000 1.027 87 R HN 0.704 nan 8.270 nan 0.000 0.465 88 P HA 0.168 nan 4.420 nan 0.000 0.275 88 P C -0.027 177.301 177.300 0.047 0.000 1.228 88 P CA -0.041 63.040 63.100 -0.031 0.000 0.786 88 P CB 1.097 32.877 31.700 0.133 0.000 0.927 89 T N 0.224 114.807 114.554 0.049 0.000 2.828 89 T HA 0.223 4.571 4.350 -0.004 0.000 0.290 89 T C -1.849 172.909 174.700 0.097 0.000 1.019 89 T CA -1.583 60.551 62.100 0.058 0.000 1.031 89 T CB 0.074 68.966 68.868 0.041 0.000 1.001 89 T HN 0.145 nan 8.240 nan 0.000 0.531 90 P HA -0.057 nan 4.420 nan 0.000 0.216 90 P C 0.997 178.350 177.300 0.088 0.000 1.150 90 P CA 0.956 64.102 63.100 0.076 0.000 0.837 90 P CB 0.010 31.742 31.700 0.053 0.000 0.786 91 D N -0.641 119.810 120.400 0.084 0.000 2.117 91 D HA -0.140 4.498 4.640 -0.004 0.000 0.198 91 D C 1.904 178.283 176.300 0.131 0.000 0.982 91 D CA 1.080 55.133 54.000 0.089 0.000 0.828 91 D CB -0.497 40.346 40.800 0.073 0.000 0.967 91 D HN 0.304 nan 8.370 nan 0.000 0.464 92 E N 0.217 120.527 120.200 0.183 0.000 2.051 92 E HA -0.114 4.233 4.350 -0.004 0.000 0.192 92 E C 2.338 179.139 176.600 0.334 0.000 0.991 92 E CA 0.464 57.064 56.400 0.334 0.000 0.799 92 E CB -0.107 29.824 29.700 0.384 0.000 0.748 92 E HN 0.237 nan 8.360 nan 0.000 0.449 93 L N 0.868 122.253 121.223 0.270 0.000 2.131 93 L HA -0.204 4.133 4.340 -0.004 0.000 0.210 93 L C 2.569 179.477 176.870 0.062 0.000 1.092 93 L CA 0.893 55.822 54.840 0.148 0.000 0.759 93 L CB -0.217 41.929 42.059 0.145 0.000 0.903 93 L HN 0.121 nan 8.230 nan 0.000 0.435 94 E N 0.625 120.874 120.200 0.081 0.000 2.077 94 E HA -0.215 4.133 4.350 -0.004 0.000 0.193 94 E C 2.113 178.745 176.600 0.055 0.000 0.989 94 E CA 1.600 58.037 56.400 0.062 0.000 0.800 94 E CB -0.132 29.607 29.700 0.064 0.000 0.746 94 E HN 0.370 nan 8.360 nan 0.000 0.452 95 A N -0.012 122.843 122.820 0.058 0.000 1.933 95 A HA -0.135 4.183 4.320 -0.004 0.000 0.218 95 A C 2.506 180.084 177.584 -0.011 0.000 1.175 95 A CA 1.634 53.695 52.037 0.041 0.000 0.628 95 A CB -0.672 18.369 19.000 0.069 0.000 0.814 95 A HN 0.200 nan 8.150 nan 0.000 0.444 96 V N -0.202 119.651 119.914 -0.102 0.000 2.307 96 V HA -0.241 3.877 4.120 -0.004 0.000 0.245 96 V C 2.593 178.780 176.094 0.155 0.000 1.045 96 V CA 2.132 64.374 62.300 -0.098 0.000 1.024 96 V CB -0.773 30.878 31.823 -0.286 0.000 0.651 96 V HN 0.522 nan 8.190 nan 0.000 0.449 97 R N -0.090 120.467 120.500 0.096 0.000 2.105 97 R HA -0.151 4.187 4.340 -0.004 0.000 0.239 97 R C 2.435 178.820 176.300 0.141 0.000 1.135 97 R CA 1.155 57.327 56.100 0.119 0.000 0.967 97 R CB -0.230 30.107 30.300 0.061 0.000 0.861 97 R HN 0.413 nan 8.270 nan 0.000 0.442 98 K N -0.155 120.312 120.400 0.112 0.000 2.057 98 K HA -0.171 4.146 4.320 -0.004 0.000 0.206 98 K C 1.922 178.586 176.600 0.106 0.000 1.050 98 K CA 1.180 57.527 56.287 0.100 0.000 0.935 98 K CB -0.548 32.003 32.500 0.084 0.000 0.715 98 K HN 0.229 nan 8.250 nan 0.000 0.439 99 Y N 0.483 120.745 120.300 -0.064 0.000 2.256 99 Y HA -0.180 4.367 4.550 -0.005 0.000 0.288 99 Y C 1.463 177.156 175.900 -0.344 0.000 1.155 99 Y CA 1.440 59.408 58.100 -0.221 0.000 1.203 99 Y CB -0.230 38.026 38.460 -0.341 0.000 0.980 99 Y HN -0.071 nan 8.280 nan 0.000 0.530 100 F N 0.599 120.514 119.950 -0.057 0.000 2.727 100 F HA 0.118 4.642 4.527 -0.005 0.000 0.302 100 F C 0.623 176.396 175.800 -0.045 0.000 1.097 100 F CA 0.112 58.023 58.000 -0.148 0.000 1.330 100 F CB -0.323 38.609 39.000 -0.112 0.000 1.084 100 F HN -0.036 nan 8.300 nan 0.000 0.578 101 Q N 0.424 120.305 119.800 0.136 0.000 2.416 101 Q HA -0.254 4.083 4.340 -0.004 0.000 0.319 101 Q C 1.057 177.163 176.000 0.177 0.000 1.318 101 Q CA 0.289 56.194 55.803 0.170 0.000 0.915 101 Q CB -2.181 26.721 28.738 0.272 0.000 1.184 101 Q HN 0.571 nan 8.270 nan 0.000 0.444 102 L N -0.364 120.941 121.223 0.138 0.000 2.447 102 L HA -0.179 4.158 4.340 -0.004 0.000 0.225 102 L C 1.610 178.505 176.870 0.042 0.000 1.148 102 L CA 1.039 55.928 54.840 0.081 0.000 0.808 102 L CB -0.242 41.842 42.059 0.040 0.000 0.928 102 L HN 0.231 nan 8.230 nan 0.000 0.448 103 D N -0.571 119.855 120.400 0.044 0.000 2.312 103 D HA -0.015 4.623 4.640 -0.004 0.000 0.211 103 D C 0.587 176.872 176.300 -0.026 0.000 0.964 103 D CA 0.480 54.483 54.000 0.005 0.000 0.877 103 D CB 0.200 41.006 40.800 0.009 0.000 0.924 103 D HN 0.009 nan 8.370 nan 0.000 0.515 104 V N 1.599 121.512 119.914 -0.002 0.000 2.408 104 V HA 0.097 4.215 4.120 -0.004 0.000 0.267 104 V C 0.343 176.385 176.094 -0.086 0.000 1.047 104 V CA -0.228 62.012 62.300 -0.101 0.000 0.937 104 V CB 1.268 33.007 31.823 -0.140 0.000 0.999 104 V HN -0.023 nan 8.190 nan 0.000 0.472 105 T N 7.095 121.553 114.554 -0.160 0.000 2.743 105 T HA 0.124 4.472 4.350 -0.004 0.000 0.290 105 T C 1.064 175.673 174.700 -0.150 0.000 0.908 105 T CA -0.299 61.718 62.100 -0.138 0.000 1.092 105 T CB 0.789 69.564 68.868 -0.156 0.000 0.882 105 T HN 0.413 nan 8.240 nan 0.000 0.531 106 L N 3.579 124.759 121.223 -0.072 0.000 2.131 106 L HA -0.026 4.311 4.340 -0.004 0.000 0.210 106 L C 2.472 179.279 176.870 -0.104 0.000 1.092 106 L CA 1.611 56.431 54.840 -0.032 0.000 0.759 106 L CB -0.982 41.059 42.059 -0.030 0.000 0.903 106 L HN 0.780 nan 8.230 nan 0.000 0.435 107 A N -1.622 121.114 122.820 -0.139 0.000 1.933 107 A HA -0.206 4.111 4.320 -0.004 0.000 0.218 107 A C 2.152 179.692 177.584 -0.072 0.000 1.175 107 A CA 1.357 53.330 52.037 -0.107 0.000 0.628 107 A CB -0.373 18.560 19.000 -0.110 0.000 0.814 107 A HN 0.489 nan 8.150 nan 0.000 0.444 108 Q N -0.236 119.475 119.800 -0.150 0.000 2.079 108 Q HA -0.053 4.284 4.340 -0.004 0.000 0.200 108 Q C 2.211 178.040 176.000 -0.285 0.000 0.974 108 Q CA 1.195 56.889 55.803 -0.183 0.000 0.840 108 Q CB -0.455 28.137 28.738 -0.244 0.000 0.898 108 Q HN 0.727 nan 8.270 nan 0.000 0.430 109 L N -0.854 120.079 121.223 -0.485 0.000 2.027 109 L HA -0.186 4.151 4.340 -0.004 0.000 0.206 109 L C 2.348 178.560 176.870 -1.098 0.000 1.074 109 L CA 1.124 55.320 54.840 -1.073 0.000 0.745 109 L CB -0.611 40.657 42.059 -1.317 0.000 0.898 109 L HN 0.149 nan 8.230 nan 0.000 0.433 110 Y N -0.448 119.537 120.300 -0.525 0.000 2.224 110 Y HA -0.299 4.249 4.550 -0.004 0.000 0.289 110 Y C 2.819 178.722 175.900 0.004 0.000 1.146 110 Y CA 1.794 59.894 58.100 0.000 0.000 1.182 110 Y CB -0.698 37.891 38.460 0.215 0.000 0.983 110 Y HN 0.260 nan 8.280 nan 0.000 0.524 111 H N -1.300 117.787 119.070 0.028 0.000 2.290 111 H HA -0.218 4.335 4.556 -0.004 0.000 0.298 111 H C 2.336 177.647 175.328 -0.028 0.000 1.087 111 H CA 2.491 58.548 56.048 0.015 0.000 1.291 111 H CB -0.532 29.214 29.762 -0.027 0.000 1.369 111 H HN 0.380 nan 8.280 nan 0.000 0.492 112 H N -0.423 118.449 119.070 -0.331 0.000 2.290 112 H HA -0.184 4.370 4.556 -0.003 0.000 0.298 112 H C 1.871 177.058 175.328 -0.235 0.000 1.087 112 H CA 2.333 58.168 56.048 -0.355 0.000 1.291 112 H CB -0.623 28.918 29.762 -0.368 0.000 1.369 112 H HN 0.433 nan 8.280 nan 0.000 0.492 113 W N 0.721 121.747 121.300 -0.457 0.000 2.318 113 W HA -0.075 4.583 4.660 -0.002 0.000 0.313 113 W C 2.846 179.127 176.519 -0.397 0.000 1.221 113 W CA 1.355 58.290 57.345 -0.683 0.000 1.266 113 W CB -1.392 27.170 29.460 -1.498 0.000 1.150 113 W HN 0.460 nan 8.180 nan 0.000 0.496 114 G N 0.387 109.204 108.800 0.028 0.000 2.440 114 G HA2 -0.304 3.653 3.960 -0.004 0.000 0.218 114 G HA3 -0.304 3.653 3.960 -0.004 0.000 0.218 114 G C 1.651 176.561 174.900 0.017 0.000 1.154 114 G CA 2.132 47.330 45.100 0.163 0.000 0.767 114 G HN 0.334 nan 8.290 nan 0.000 0.552 115 S N -0.343 115.262 115.700 -0.158 0.000 2.481 115 S HA 0.063 4.530 4.470 -0.004 0.000 0.231 115 S C 1.922 176.467 174.600 -0.092 0.000 0.996 115 S CA 1.144 59.254 58.200 -0.150 0.000 0.942 115 S CB 0.206 63.246 63.200 -0.266 0.000 0.768 115 S HN 0.102 nan 8.310 nan 0.000 0.520 116 V N 0.902 120.747 119.914 -0.115 0.000 3.565 116 V HA 0.263 4.381 4.120 -0.004 0.000 0.260 116 V C 0.134 176.270 176.094 0.070 0.000 1.231 116 V CA 0.662 62.928 62.300 -0.058 0.000 1.100 116 V CB 0.118 31.847 31.823 -0.157 0.000 0.807 116 V HN 0.463 nan 8.190 nan 0.000 0.454 117 D N -0.824 119.670 120.400 0.158 0.000 2.402 117 D HA 0.204 4.842 4.640 -0.004 0.000 0.252 117 D C 0.980 177.452 176.300 0.287 0.000 1.294 117 D CA 0.186 54.366 54.000 0.300 0.000 0.948 117 D CB 1.860 42.989 40.800 0.548 0.000 1.202 117 D HN -0.082 nan 8.370 nan 0.000 0.561 118 S N 2.440 118.262 115.700 0.204 0.000 2.402 118 S HA -0.251 4.216 4.470 -0.004 0.000 0.233 118 S C 1.654 176.348 174.600 0.156 0.000 1.030 118 S CA 1.290 59.580 58.200 0.150 0.000 1.003 118 S CB -0.298 62.967 63.200 0.109 0.000 0.813 118 S HN 0.671 nan 8.310 nan 0.000 0.477 119 H N -0.873 118.263 119.070 0.110 0.000 2.395 119 H HA -0.071 4.482 4.556 -0.004 0.000 0.299 119 H C 2.005 177.395 175.328 0.104 0.000 1.070 119 H CA 1.552 57.621 56.048 0.036 0.000 1.356 119 H CB -0.510 29.162 29.762 -0.150 0.000 1.401 119 H HN 0.585 nan 8.280 nan 0.000 0.524 120 F N 1.908 121.909 119.950 0.085 0.000 2.171 120 F HA -0.211 4.314 4.527 -0.004 0.000 0.300 120 F C 2.845 178.597 175.800 -0.080 0.000 1.090 120 F CA 1.843 59.835 58.000 -0.013 0.000 1.293 120 F CB -0.215 38.831 39.000 0.076 0.000 1.013 120 F HN 0.212 nan 8.300 nan 0.000 0.486 121 Q N 1.131 121.034 119.800 0.172 0.000 2.045 121 Q HA -0.228 4.110 4.340 -0.004 0.000 0.206 121 Q C 2.241 178.216 176.000 -0.040 0.000 0.991 121 Q CA 3.080 58.949 55.803 0.109 0.000 0.851 121 Q CB -0.823 27.983 28.738 0.113 0.000 0.911 121 Q HN 0.572 nan 8.270 nan 0.000 0.418 122 E N -0.517 119.617 120.200 -0.110 0.000 2.023 122 E HA -0.148 4.199 4.350 -0.004 0.000 0.196 122 E C 2.082 178.571 176.600 -0.185 0.000 1.003 122 E CA 1.855 58.176 56.400 -0.132 0.000 0.809 122 E CB -1.242 28.369 29.700 -0.150 0.000 0.755 122 E HN 0.294 nan 8.360 nan 0.000 0.449 123 V N 1.068 120.758 119.914 -0.373 0.000 2.407 123 V HA -0.109 4.009 4.120 -0.004 0.000 0.248 123 V C 2.946 178.888 176.094 -0.254 0.000 1.055 123 V CA 1.760 63.846 62.300 -0.357 0.000 1.049 123 V CB -0.893 30.587 31.823 -0.571 0.000 0.662 123 V HN 0.685 nan 8.190 nan 0.000 0.455 124 A N -0.160 122.402 122.820 -0.429 0.000 1.908 124 A HA -0.296 4.022 4.320 -0.004 0.000 0.218 124 A C 2.424 180.080 177.584 0.121 0.000 1.181 124 A CA 2.704 54.610 52.037 -0.219 0.000 0.627 124 A CB -0.913 17.948 19.000 -0.230 0.000 0.818 124 A HN 0.644 nan 8.150 nan 0.000 0.445 125 Q N -1.478 118.362 119.800 0.067 0.000 2.152 125 Q HA -0.216 4.121 4.340 -0.004 0.000 0.206 125 Q C 2.198 178.244 176.000 0.077 0.000 0.985 125 Q CA 3.305 59.157 55.803 0.082 0.000 0.863 125 Q CB -1.331 27.434 28.738 0.046 0.000 0.904 125 Q HN 0.994 nan 8.270 nan 0.000 0.422 126 K N -1.221 119.250 120.400 0.117 0.000 2.367 126 K HA 0.475 4.793 4.320 -0.004 0.000 0.194 126 K C 0.240 176.803 176.600 -0.061 0.000 1.027 126 K CA 0.396 56.719 56.287 0.061 0.000 1.075 126 K CB 0.311 32.885 32.500 0.124 0.000 0.845 126 K HN 0.552 nan 8.250 nan 0.000 0.529 127 F N 1.279 121.231 119.950 0.002 0.000 2.523 127 F HA 0.386 4.911 4.527 -0.005 0.000 0.322 127 F C 0.702 176.586 175.800 0.141 0.000 1.361 127 F CA -1.207 56.811 58.000 0.029 0.000 1.151 127 F CB 0.804 39.791 39.000 -0.021 0.000 1.391 127 F HN 0.262 nan 8.300 nan 0.000 0.566 128 Q N -0.250 119.638 119.800 0.146 0.000 2.256 128 Q HA 0.599 4.937 4.340 -0.004 0.000 0.232 128 Q C 1.228 177.213 176.000 -0.026 0.000 0.965 128 Q CA -0.279 55.530 55.803 0.009 0.000 0.908 128 Q CB 0.754 29.424 28.738 -0.114 0.000 1.209 128 Q HN 1.248 nan 8.270 nan 0.000 0.489 129 G N -1.277 107.438 108.800 -0.141 0.000 2.143 129 G HA2 -0.132 3.826 3.960 -0.004 0.000 0.248 129 G HA3 -0.132 3.826 3.960 -0.004 0.000 0.248 129 G C 0.081 175.000 174.900 0.031 0.000 0.991 129 G CA 0.219 45.276 45.100 -0.073 0.000 0.689 129 G HN 1.446 nan 8.290 nan 0.000 0.522 130 V N 1.987 122.009 119.914 0.181 0.000 2.348 130 V HA 0.660 4.777 4.120 -0.004 0.000 0.270 130 V C 0.789 177.005 176.094 0.203 0.000 1.037 130 V CA 0.168 62.571 62.300 0.173 0.000 0.872 130 V CB 0.744 32.695 31.823 0.214 0.000 1.002 130 V HN 0.747 nan 8.190 nan 0.000 0.464 131 R N 4.937 125.458 120.500 0.034 0.000 2.922 131 R HA 0.751 5.088 4.340 -0.004 0.000 0.256 131 R C -1.518 174.505 176.300 -0.461 0.000 1.138 131 R CA -1.051 54.998 56.100 -0.086 0.000 0.995 131 R CB 1.225 31.571 30.300 0.077 0.000 1.226 131 R HN 0.319 nan 8.270 nan 0.000 0.481 132 L N 1.651 122.251 121.223 -1.038 0.000 2.334 132 L HA 0.475 4.813 4.340 -0.004 0.000 0.275 132 L C -0.131 176.367 176.870 -0.620 0.000 1.036 132 L CA -0.746 53.528 54.840 -0.944 0.000 0.807 132 L CB 1.464 42.678 42.059 -1.409 0.000 1.231 132 L HN 0.572 nan 8.230 nan 0.000 0.438 133 L N 2.196 123.083 121.223 -0.561 0.000 2.379 133 L HA 0.429 4.766 4.340 -0.004 0.000 0.269 133 L C 0.244 176.812 176.870 -0.504 0.000 1.084 133 L CA -0.775 53.635 54.840 -0.717 0.000 0.802 133 L CB 1.024 42.508 42.059 -0.957 0.000 1.175 133 L HN 0.480 nan 8.230 nan 0.000 0.448 134 R N 2.295 122.518 120.500 -0.461 0.000 2.230 134 R HA 0.236 4.574 4.340 -0.004 0.000 0.337 134 R C -0.666 175.569 176.300 -0.108 0.000 1.063 134 R CA -0.088 55.900 56.100 -0.186 0.000 0.935 134 R CB 0.319 30.580 30.300 -0.064 0.000 1.121 134 R HN 0.525 nan 8.270 nan 0.000 0.486 135 Q N 1.825 121.587 119.800 -0.064 0.000 2.193 135 Q HA 0.236 4.574 4.340 -0.004 0.000 0.246 135 Q C -0.701 175.331 176.000 0.053 0.000 0.959 135 Q CA -1.041 54.798 55.803 0.060 0.000 0.904 135 Q CB 1.193 29.966 28.738 0.057 0.000 1.238 135 Q HN 0.533 nan 8.270 nan 0.000 0.469 136 D N 1.710 122.148 120.400 0.064 0.000 2.383 136 D HA 0.040 4.677 4.640 -0.004 0.000 0.252 136 D C -1.647 174.643 176.300 -0.017 0.000 1.166 136 D CA -1.545 52.468 54.000 0.021 0.000 0.879 136 D CB 1.040 41.844 40.800 0.007 0.000 1.164 136 D HN 0.225 nan 8.370 nan 0.000 0.462 137 P HA -0.164 nan 4.420 nan 0.000 0.215 137 P C 1.667 178.953 177.300 -0.023 0.000 1.157 137 P CA 0.704 63.790 63.100 -0.023 0.000 0.874 137 P CB 0.359 32.048 31.700 -0.020 0.000 0.790 138 I N -0.347 120.227 120.570 0.008 0.000 2.142 138 I HA -0.217 3.950 4.170 -0.004 0.000 0.240 138 I C 2.415 178.469 176.117 -0.105 0.000 1.078 138 I CA 1.729 63.082 61.300 0.088 0.000 1.343 138 I CB -1.479 36.627 38.000 0.176 0.000 1.046 138 I HN 0.122 nan 8.210 nan 0.000 0.405 139 E N 0.065 119.954 120.200 -0.518 0.000 2.077 139 E HA -0.268 4.080 4.350 -0.004 0.000 0.193 139 E C 2.518 178.869 176.600 -0.414 0.000 0.989 139 E CA 1.729 57.384 56.400 -1.242 0.000 0.800 139 E CB -0.090 29.067 29.700 -0.904 0.000 0.746 139 E HN 0.486 nan 8.360 nan 0.000 0.452 140 C N 0.133 119.365 119.300 -0.113 0.000 2.453 140 C HA -0.088 4.370 4.460 -0.004 0.000 0.277 140 C C 2.670 177.765 174.990 0.176 0.000 1.262 140 C CA 0.921 60.019 59.018 0.133 0.000 1.718 140 C CB -1.170 26.642 27.740 0.119 0.000 2.031 140 C HN 0.661 nan 8.230 nan 0.000 0.480 141 L N 0.021 121.245 121.223 0.002 0.000 2.042 141 L HA -0.053 4.285 4.340 -0.004 0.000 0.210 141 L C 1.979 178.733 176.870 -0.194 0.000 1.076 141 L CA 2.342 57.101 54.840 -0.136 0.000 0.749 141 L CB -0.971 40.889 42.059 -0.331 0.000 0.893 141 L HN 0.365 nan 8.230 nan 0.000 0.432 142 F N -1.142 118.863 119.950 0.092 0.000 2.335 142 F HA -0.026 4.499 4.527 -0.004 0.000 0.296 142 F C 2.485 178.347 175.800 0.103 0.000 1.091 142 F CA 1.016 59.103 58.000 0.146 0.000 1.399 142 F CB -0.460 38.711 39.000 0.285 0.000 1.067 142 F HN 0.003 nan 8.300 nan 0.000 0.520 143 S N -0.080 115.735 115.700 0.192 0.000 2.355 143 S HA -0.142 4.325 4.470 -0.004 0.000 0.222 143 S C 1.721 176.140 174.600 -0.301 0.000 1.031 143 S CA 1.219 59.371 58.200 -0.080 0.000 0.993 143 S CB -0.550 62.595 63.200 -0.093 0.000 0.859 143 S HN 0.268 nan 8.310 nan 0.000 0.453 144 F N 1.137 121.121 119.950 0.057 0.000 2.502 144 F HA 0.195 4.720 4.527 -0.004 0.000 0.298 144 F C 1.831 177.631 175.800 -0.001 0.000 1.111 144 F CA 0.253 58.273 58.000 0.033 0.000 1.445 144 F CB -0.373 38.658 39.000 0.052 0.000 1.081 144 F HN 0.153 nan 8.300 nan 0.000 0.558 145 I N -1.140 119.495 120.570 0.109 0.000 2.394 145 I HA -0.303 3.865 4.170 -0.004 0.000 0.251 145 I C 1.759 177.923 176.117 0.079 0.000 1.136 145 I CA 0.817 62.163 61.300 0.077 0.000 1.425 145 I CB -0.374 37.670 38.000 0.075 0.000 1.079 145 I HN 0.184 nan 8.210 nan 0.000 0.425 146 C N 0.092 119.400 119.300 0.014 0.000 2.539 146 C HA 0.010 4.467 4.460 -0.004 0.000 0.271 146 C C 2.857 177.795 174.990 -0.088 0.000 1.412 146 C CA 0.323 59.303 59.018 -0.063 0.000 1.729 146 C CB -1.211 26.445 27.740 -0.139 0.000 1.739 146 C HN 0.441 nan 8.230 nan 0.000 0.570 147 S N 0.627 116.317 115.700 -0.018 0.000 2.402 147 S HA -0.093 4.375 4.470 -0.004 0.000 0.229 147 S C 1.152 175.824 174.600 0.119 0.000 1.021 147 S CA 0.526 58.770 58.200 0.073 0.000 0.974 147 S CB -0.267 63.104 63.200 0.284 0.000 0.800 147 S HN 0.692 nan 8.310 nan 0.000 0.484 148 S N 1.122 116.902 115.700 0.133 0.000 2.810 148 S HA -0.145 4.322 4.470 -0.004 0.000 0.329 148 S C 0.658 175.372 174.600 0.189 0.000 1.231 148 S CA 0.158 58.470 58.200 0.186 0.000 1.042 148 S CB -0.883 62.489 63.200 0.286 0.000 0.756 148 S HN 0.620 nan 8.310 nan 0.000 0.504 149 C N 5.162 124.575 119.300 0.189 0.000 3.069 149 C HA -0.198 4.259 4.460 -0.004 0.000 0.249 149 C C 0.257 175.327 174.990 0.133 0.000 1.370 149 C CA 1.377 60.496 59.018 0.169 0.000 2.276 149 C CB -2.762 25.109 27.740 0.218 0.000 1.466 149 C HN 0.943 nan 8.230 nan 0.000 0.470 150 N N 0.911 119.684 118.700 0.122 0.000 2.405 150 N HA 0.487 5.225 4.740 -0.004 0.000 0.274 150 N C -0.853 174.735 175.510 0.131 0.000 1.170 150 N CA -0.426 52.679 53.050 0.091 0.000 0.848 150 N CB 1.159 39.667 38.487 0.036 0.000 1.629 150 N HN 0.710 nan 8.380 nan 0.000 0.481 151 N N 1.536 120.308 118.700 0.120 0.000 2.489 151 N HA 0.323 5.061 4.740 -0.004 0.000 0.284 151 N C 0.934 176.550 175.510 0.176 0.000 1.158 151 N CA -0.707 52.440 53.050 0.161 0.000 0.965 151 N CB 1.325 39.891 38.487 0.132 0.000 1.195 151 N HN 0.470 nan 8.380 nan 0.000 0.506 152 I N -0.322 120.393 120.570 0.242 0.000 2.315 152 I HA -0.318 3.850 4.170 -0.004 0.000 0.251 152 I C 2.227 178.495 176.117 0.251 0.000 1.125 152 I CA 1.622 63.111 61.300 0.315 0.000 1.392 152 I CB -0.555 37.630 38.000 0.308 0.000 1.065 152 I HN 0.812 nan 8.210 nan 0.000 0.424 153 A N 0.473 123.397 122.820 0.174 0.000 1.872 153 A HA -0.156 4.161 4.320 -0.004 0.000 0.214 153 A C 2.473 180.115 177.584 0.097 0.000 1.187 153 A CA 1.072 53.192 52.037 0.139 0.000 0.614 153 A CB -0.501 18.565 19.000 0.110 0.000 0.826 153 A HN 0.228 nan 8.150 nan 0.000 0.442 154 R N -0.373 120.169 120.500 0.070 0.000 2.081 154 R HA -0.107 4.230 4.340 -0.004 0.000 0.235 154 R C 2.038 178.329 176.300 -0.014 0.000 1.131 154 R CA 1.684 57.800 56.100 0.027 0.000 0.960 154 R CB -0.537 29.775 30.300 0.020 0.000 0.856 154 R HN 0.630 nan 8.270 nan 0.000 0.436 155 I N -0.034 120.513 120.570 -0.038 0.000 2.127 155 I HA -0.313 3.855 4.170 -0.004 0.000 0.241 155 I C 2.212 178.218 176.117 -0.186 0.000 1.075 155 I CA 1.698 62.871 61.300 -0.211 0.000 1.334 155 I CB -0.657 37.093 38.000 -0.417 0.000 1.040 155 I HN 0.188 nan 8.210 nan 0.000 0.405 156 T N 0.618 115.186 114.554 0.023 0.000 2.665 156 T HA -0.177 4.171 4.350 -0.004 0.000 0.268 156 T C 1.914 176.647 174.700 0.054 0.000 1.035 156 T CA 1.657 63.838 62.100 0.135 0.000 1.151 156 T CB -0.862 68.146 68.868 0.233 0.000 0.862 156 T HN 0.629 nan 8.240 nan 0.000 0.438 157 G N 1.121 109.938 108.800 0.030 0.000 2.421 157 G HA2 -0.201 3.757 3.960 -0.004 0.000 0.216 157 G HA3 -0.201 3.757 3.960 -0.004 0.000 0.216 157 G C 1.580 176.465 174.900 -0.024 0.000 1.171 157 G CA 0.852 45.956 45.100 0.007 0.000 0.775 157 G HN 0.406 nan 8.290 nan 0.000 0.543 158 M N -0.068 119.502 119.600 -0.049 0.000 2.065 158 M HA -0.104 4.373 4.480 -0.004 0.000 0.259 158 M C 2.726 178.984 176.300 -0.069 0.000 1.069 158 M CA 1.226 56.486 55.300 -0.067 0.000 1.110 158 M CB -0.624 31.919 32.600 -0.095 0.000 1.328 158 M HN 0.100 nan 8.290 nan 0.000 0.405 159 V N 1.355 121.223 119.914 -0.077 0.000 2.324 159 V HA -0.294 3.824 4.120 -0.004 0.000 0.250 159 V C 2.357 178.429 176.094 -0.036 0.000 1.060 159 V CA 2.464 64.740 62.300 -0.040 0.000 1.042 159 V CB -1.163 30.662 31.823 0.003 0.000 0.650 159 V HN 0.619 nan 8.190 nan 0.000 0.450 160 E N 0.126 120.316 120.200 -0.017 0.000 2.107 160 E HA -0.230 4.118 4.350 -0.004 0.000 0.191 160 E C 2.322 178.866 176.600 -0.094 0.000 0.982 160 E CA 1.047 57.426 56.400 -0.036 0.000 0.809 160 E CB -0.359 29.335 29.700 -0.010 0.000 0.756 160 E HN 0.479 nan 8.360 nan 0.000 0.459 161 R N 0.544 120.993 120.500 -0.085 0.000 2.081 161 R HA -0.063 4.274 4.340 -0.004 0.000 0.235 161 R C 2.634 178.847 176.300 -0.144 0.000 1.131 161 R CA 1.424 57.460 56.100 -0.107 0.000 0.960 161 R CB -0.435 29.823 30.300 -0.069 0.000 0.856 161 R HN 0.297 nan 8.270 nan 0.000 0.436 162 L N 0.161 121.313 121.223 -0.118 0.000 2.012 162 L HA -0.287 4.051 4.340 -0.004 0.000 0.210 162 L C 2.141 178.906 176.870 -0.175 0.000 1.073 162 L CA 1.682 56.456 54.840 -0.109 0.000 0.748 162 L CB -0.277 41.695 42.059 -0.144 0.000 0.891 162 L HN 0.308 nan 8.230 nan 0.000 0.431 163 C N -0.254 118.892 119.300 -0.258 0.000 2.440 163 C HA -0.148 4.310 4.460 -0.004 0.000 0.278 163 C C 3.283 178.033 174.990 -0.398 0.000 1.295 163 C CA 1.200 60.038 59.018 -0.300 0.000 1.738 163 C CB -1.259 26.363 27.740 -0.198 0.000 1.987 163 C HN 0.743 nan 8.230 nan 0.000 0.492 164 Q N 0.227 119.753 119.800 -0.458 0.000 2.084 164 Q HA -0.024 4.313 4.340 -0.004 0.000 0.202 164 Q C 2.198 177.777 176.000 -0.702 0.000 0.978 164 Q CA 2.099 57.424 55.803 -0.796 0.000 0.844 164 Q CB -0.899 27.592 28.738 -0.412 0.000 0.898 164 Q HN 0.776 nan 8.270 nan 0.000 0.426 165 A N -1.275 121.230 122.820 -0.525 0.000 1.970 165 A HA 0.311 4.629 4.320 -0.004 0.000 0.216 165 A C 1.488 178.485 177.584 -0.978 0.000 1.170 165 A CA 1.352 52.941 52.037 -0.747 0.000 0.645 165 A CB -0.001 18.426 19.000 -0.955 0.000 0.816 165 A HN 0.648 nan 8.150 nan 0.000 0.447 166 F N -1.278 118.470 119.950 -0.337 0.000 2.781 166 F HA 0.353 4.877 4.527 -0.004 0.000 0.322 166 F C 1.169 176.848 175.800 -0.202 0.000 1.108 166 F CA -0.289 57.560 58.000 -0.253 0.000 1.179 166 F CB 0.316 39.153 39.000 -0.273 0.000 1.072 166 F HN 0.183 nan 8.300 nan 0.000 0.545 167 G N 0.831 109.580 108.800 -0.087 0.000 2.412 167 G HA2 0.550 4.507 3.960 -0.004 0.000 0.318 167 G HA3 0.550 4.507 3.960 -0.004 0.000 0.318 167 G C -2.852 172.142 174.900 0.157 0.000 1.146 167 G CA -1.694 43.409 45.100 0.005 0.000 0.882 167 G HN -0.234 nan 8.290 nan 0.000 0.501 168 P HA 0.159 nan 4.420 nan 0.000 0.271 168 P C -0.043 177.317 177.300 0.099 0.000 1.220 168 P CA -0.350 62.818 63.100 0.114 0.000 0.768 168 P CB 0.630 32.372 31.700 0.069 0.000 0.848 169 R N 3.834 124.340 120.500 0.011 0.000 2.449 169 R HA 0.161 4.498 4.340 -0.004 0.000 0.296 169 R C 0.200 176.392 176.300 -0.181 0.000 1.047 169 R CA 0.059 55.994 56.100 -0.274 0.000 1.018 169 R CB -0.058 30.147 30.300 -0.159 0.000 0.962 169 R HN 0.489 nan 8.270 nan 0.000 0.428 170 L N 5.066 126.158 121.223 -0.218 0.000 2.814 170 L HA 0.388 4.725 4.340 -0.004 0.000 0.182 170 L C 0.853 177.664 176.870 -0.098 0.000 1.386 170 L CA -0.238 54.539 54.840 -0.104 0.000 1.190 170 L CB -0.110 41.914 42.059 -0.058 0.000 1.399 170 L HN 0.657 nan 8.230 nan 0.000 0.685 171 I N -2.846 117.676 120.570 -0.080 0.000 3.042 171 I HA 0.451 4.619 4.170 -0.004 0.000 0.310 171 I C -0.883 175.218 176.117 -0.026 0.000 1.117 171 I CA -0.695 60.561 61.300 -0.074 0.000 1.003 171 I CB 2.190 40.122 38.000 -0.113 0.000 1.228 171 I HN 0.199 nan 8.210 nan 0.000 0.443 172 Q N 3.192 122.967 119.800 -0.041 0.000 2.331 172 Q HA 0.649 4.986 4.340 -0.004 0.000 0.267 172 Q C -1.999 173.967 176.000 -0.057 0.000 1.006 172 Q CA -0.785 55.004 55.803 -0.023 0.000 0.818 172 Q CB 2.062 30.779 28.738 -0.035 0.000 1.276 172 Q HN 0.739 nan 8.270 nan 0.000 0.450 173 L N 4.421 125.602 121.223 -0.071 0.000 2.381 173 L HA 0.405 4.743 4.340 -0.004 0.000 0.274 173 L C -0.151 176.709 176.870 -0.017 0.000 0.988 173 L CA -0.736 53.985 54.840 -0.199 0.000 0.824 173 L CB 1.643 43.260 42.059 -0.736 0.000 1.263 173 L HN 0.843 nan 8.230 nan 0.000 0.410 174 D N 1.840 122.269 120.400 0.048 0.000 3.685 174 D HA -0.267 4.370 4.640 -0.004 0.000 0.152 174 D C 0.331 176.658 176.300 0.044 0.000 0.966 174 D CA 2.135 56.191 54.000 0.093 0.000 1.085 174 D CB -0.253 40.671 40.800 0.205 0.000 0.521 174 D HN 0.932 nan 8.370 nan 0.000 0.543 175 D N 0.573 121.004 120.400 0.052 0.000 2.525 175 D HA 0.273 4.910 4.640 -0.004 0.000 0.229 175 D C -0.054 176.242 176.300 -0.007 0.000 1.202 175 D CA -0.097 53.909 54.000 0.009 0.000 0.828 175 D CB -0.042 40.758 40.800 -0.001 0.000 1.008 175 D HN 0.128 nan 8.370 nan 0.000 0.493 176 V N 0.649 120.566 119.914 0.004 0.000 2.357 176 V HA 0.330 4.447 4.120 -0.004 0.000 0.284 176 V C 0.130 176.138 176.094 -0.142 0.000 1.018 176 V CA -0.521 61.716 62.300 -0.105 0.000 0.841 176 V CB 1.650 33.385 31.823 -0.147 0.000 0.991 176 V HN 0.052 nan 8.190 nan 0.000 0.437 177 T N 5.578 120.041 114.554 -0.151 0.000 2.832 177 T HA 0.447 4.795 4.350 -0.004 0.000 0.313 177 T C -0.406 174.174 174.700 -0.199 0.000 1.035 177 T CA -0.080 61.945 62.100 -0.124 0.000 0.950 177 T CB -0.191 68.634 68.868 -0.071 0.000 0.984 177 T HN 0.388 nan 8.240 nan 0.000 0.486 178 Y N 3.168 123.365 120.300 -0.171 0.000 2.411 178 Y HA 0.184 4.732 4.550 -0.004 0.000 0.333 178 Y C 1.421 177.145 175.900 -0.295 0.000 1.186 178 Y CA 0.053 58.068 58.100 -0.142 0.000 1.381 178 Y CB 0.463 38.841 38.460 -0.136 0.000 1.273 178 Y HN 0.527 nan 8.280 nan 0.000 0.546 179 H N 0.824 119.936 119.070 0.070 0.000 2.622 179 H HA 0.395 4.949 4.556 -0.004 0.000 0.363 179 H C 0.152 175.509 175.328 0.049 0.000 1.151 179 H CA -0.759 55.304 56.048 0.025 0.000 1.184 179 H CB 1.909 31.647 29.762 -0.040 0.000 1.643 179 H HN 0.877 nan 8.280 nan 0.000 0.531 180 G N 0.930 109.819 108.800 0.148 0.000 2.537 180 G HA2 0.223 4.181 3.960 -0.004 0.000 0.273 180 G HA3 0.223 4.181 3.960 -0.004 0.000 0.273 180 G C -0.621 174.373 174.900 0.157 0.000 1.189 180 G CA -0.423 44.764 45.100 0.145 0.000 0.881 180 G HN 0.423 nan 8.290 nan 0.000 0.535 181 F N 1.359 121.358 119.950 0.082 0.000 2.518 181 F HA 0.356 4.881 4.527 -0.004 0.000 0.359 181 F C -1.476 174.358 175.800 0.056 0.000 1.118 181 F CA -1.385 56.659 58.000 0.073 0.000 1.287 181 F CB 0.856 39.907 39.000 0.085 0.000 1.132 181 F HN 0.182 nan 8.300 nan 0.000 0.587 182 P HA 0.053 nan 4.420 nan 0.000 0.267 182 P C -1.077 176.277 177.300 0.090 0.000 1.200 182 P CA -0.161 62.859 63.100 -0.133 0.000 0.772 182 P CB 0.596 32.108 31.700 -0.314 0.000 0.855 183 S N 2.046 117.782 115.700 0.060 0.000 2.669 183 S HA 0.176 4.643 4.470 -0.004 0.000 0.270 183 S C 1.083 175.693 174.600 0.016 0.000 1.225 183 S CA -0.518 57.735 58.200 0.088 0.000 0.991 183 S CB 0.213 63.457 63.200 0.074 0.000 0.987 183 S HN 0.227 nan 8.310 nan 0.000 0.552 184 L N 1.330 122.590 121.223 0.063 0.000 1.990 184 L HA -0.101 4.236 4.340 -0.004 0.000 0.213 184 L C 2.699 179.563 176.870 -0.009 0.000 1.072 184 L CA 2.066 56.935 54.840 0.049 0.000 0.755 184 L CB -1.595 40.541 42.059 0.128 0.000 0.889 184 L HN 0.822 nan 8.230 nan 0.000 0.432 185 Q N -0.677 119.132 119.800 0.016 0.000 2.077 185 Q HA -0.182 4.156 4.340 -0.004 0.000 0.206 185 Q C 2.286 178.271 176.000 -0.026 0.000 0.989 185 Q CA 2.098 57.904 55.803 0.005 0.000 0.853 185 Q CB -0.841 27.911 28.738 0.024 0.000 0.907 185 Q HN 0.613 nan 8.270 nan 0.000 0.418 186 A N 0.280 123.081 122.820 -0.031 0.000 1.877 186 A HA -0.154 4.164 4.320 -0.004 0.000 0.216 186 A C 2.062 179.525 177.584 -0.202 0.000 1.186 186 A CA 1.391 53.404 52.037 -0.040 0.000 0.620 186 A CB -0.791 18.218 19.000 0.014 0.000 0.822 186 A HN 0.366 nan 8.150 nan 0.000 0.443 187 L N -1.036 119.999 121.223 -0.314 0.000 2.275 187 L HA -0.114 4.223 4.340 -0.004 0.000 0.215 187 L C 2.557 179.238 176.870 -0.316 0.000 1.119 187 L CA 0.806 55.347 54.840 -0.498 0.000 0.790 187 L CB -0.337 41.334 42.059 -0.647 0.000 0.919 187 L HN 0.445 nan 8.230 nan 0.000 0.443 188 A N 0.035 122.753 122.820 -0.169 0.000 2.307 188 A HA 0.302 4.619 4.320 -0.004 0.000 0.218 188 A C 1.211 178.759 177.584 -0.061 0.000 1.228 188 A CA 0.249 52.238 52.037 -0.080 0.000 0.857 188 A CB -0.648 18.338 19.000 -0.023 0.000 0.897 188 A HN 0.296 nan 8.150 nan 0.000 0.495 189 G N 1.083 109.835 108.800 -0.080 0.000 2.569 189 G HA2 0.438 4.395 3.960 -0.004 0.000 0.249 189 G HA3 0.438 4.395 3.960 -0.004 0.000 0.249 189 G C -2.363 172.535 174.900 -0.004 0.000 1.216 189 G CA -1.091 43.997 45.100 -0.020 0.000 0.845 189 G HN 0.210 nan 8.290 nan 0.000 0.568 190 P HA 0.091 nan 4.420 nan 0.000 0.265 190 P C -0.102 177.227 177.300 0.050 0.000 1.193 190 P CA 0.391 63.507 63.100 0.027 0.000 0.765 190 P CB 0.739 32.456 31.700 0.027 0.000 0.823 191 E N -0.455 119.769 120.200 0.040 0.000 3.496 191 E HA -0.182 4.166 4.350 -0.004 0.000 0.300 191 E C 1.021 177.686 176.600 0.108 0.000 0.877 191 E CA 0.305 56.743 56.400 0.063 0.000 1.050 191 E CB -1.850 27.890 29.700 0.067 0.000 1.532 191 E HN 0.194 nan 8.360 nan 0.000 0.447 192 V N 0.566 120.513 119.914 0.056 0.000 2.287 192 V HA -0.327 3.790 4.120 -0.004 0.000 0.248 192 V C 2.455 178.563 176.094 0.024 0.000 1.053 192 V CA 2.617 64.915 62.300 -0.003 0.000 1.027 192 V CB -0.425 31.202 31.823 -0.326 0.000 0.646 192 V HN 0.408 nan 8.190 nan 0.000 0.447 193 E N 0.446 120.639 120.200 -0.012 0.000 2.048 193 E HA -0.319 4.028 4.350 -0.004 0.000 0.202 193 E C 2.221 178.851 176.600 0.051 0.000 1.021 193 E CA 1.927 58.328 56.400 0.002 0.000 0.825 193 E CB -0.386 29.310 29.700 -0.007 0.000 0.756 193 E HN 0.525 nan 8.360 nan 0.000 0.454 194 A N 1.043 123.899 122.820 0.059 0.000 1.927 194 A HA -0.288 4.030 4.320 -0.004 0.000 0.220 194 A C 2.228 179.880 177.584 0.114 0.000 1.185 194 A CA 2.071 54.144 52.037 0.060 0.000 0.639 194 A CB -1.101 17.922 19.000 0.038 0.000 0.820 194 A HN 0.552 nan 8.150 nan 0.000 0.451 195 H N 0.002 119.114 119.070 0.071 0.000 2.326 195 H HA 0.015 4.569 4.556 -0.004 0.000 0.301 195 H C 1.908 177.294 175.328 0.098 0.000 1.081 195 H CA 1.807 57.919 56.048 0.107 0.000 1.334 195 H CB -0.396 29.519 29.762 0.254 0.000 1.385 195 H HN 0.425 nan 8.280 nan 0.000 0.504 196 L N -0.017 121.355 121.223 0.249 0.000 2.131 196 L HA -0.153 4.185 4.340 -0.004 0.000 0.210 196 L C 2.892 179.808 176.870 0.077 0.000 1.092 196 L CA 1.027 55.936 54.840 0.116 0.000 0.759 196 L CB -0.265 41.802 42.059 0.012 0.000 0.903 196 L HN 0.181 nan 8.230 nan 0.000 0.435 197 R N 0.175 120.716 120.500 0.069 0.000 2.075 197 R HA -0.132 4.206 4.340 -0.004 0.000 0.232 197 R C 2.178 178.501 176.300 0.039 0.000 1.126 197 R CA 1.074 57.194 56.100 0.034 0.000 0.963 197 R CB -0.151 30.163 30.300 0.023 0.000 0.858 197 R HN 0.296 nan 8.270 nan 0.000 0.435 198 K N 0.528 120.965 120.400 0.063 0.000 2.442 198 K HA -0.055 4.263 4.320 -0.004 0.000 0.198 198 K C 1.564 178.198 176.600 0.055 0.000 1.042 198 K CA 0.722 57.034 56.287 0.041 0.000 0.958 198 K CB 0.108 32.614 32.500 0.010 0.000 0.766 198 K HN 0.207 nan 8.250 nan 0.000 0.474 199 L N -0.587 120.685 121.223 0.082 0.000 2.592 199 L HA 0.109 4.447 4.340 -0.004 0.000 0.227 199 L C 0.977 177.853 176.870 0.010 0.000 1.127 199 L CA 0.210 55.080 54.840 0.049 0.000 0.884 199 L CB 0.305 42.396 42.059 0.053 0.000 1.065 199 L HN 0.361 nan 8.230 nan 0.000 0.457 200 G N -0.038 108.765 108.800 0.004 0.000 2.132 200 G HA2 -0.268 3.690 3.960 -0.004 0.000 0.234 200 G HA3 -0.268 3.690 3.960 -0.004 0.000 0.234 200 G C 0.477 175.351 174.900 -0.043 0.000 0.989 200 G CA -0.018 45.072 45.100 -0.016 0.000 0.676 200 G HN 0.195 nan 8.290 nan 0.000 0.522 201 L N 0.766 121.959 121.223 -0.049 0.000 2.552 201 L HA 0.451 4.788 4.340 -0.004 0.000 0.227 201 L C 2.262 179.037 176.870 -0.158 0.000 1.146 201 L CA 2.093 56.877 54.840 -0.094 0.000 0.858 201 L CB -0.687 41.330 42.059 -0.070 0.000 0.969 201 L HN 1.318 nan 8.230 nan 0.000 0.451 202 G N 0.144 108.880 108.800 -0.108 0.000 2.574 202 G HA2 -0.454 3.504 3.960 -0.004 0.000 0.282 202 G HA3 -0.454 3.504 3.960 -0.004 0.000 0.282 202 G C 0.690 175.519 174.900 -0.117 0.000 1.257 202 G CA 0.654 45.688 45.100 -0.111 0.000 0.956 202 G HN 0.449 nan 8.290 nan 0.000 0.560 203 Y N 0.688 120.978 120.300 -0.017 0.000 2.651 203 Y HA 0.097 4.645 4.550 -0.004 0.000 0.293 203 Y C 2.658 178.510 175.900 -0.081 0.000 1.151 203 Y CA 1.628 59.685 58.100 -0.072 0.000 1.362 203 Y CB -0.533 37.890 38.460 -0.062 0.000 0.973 203 Y HN 0.460 nan 8.280 nan 0.000 0.561 204 R N 0.795 121.115 120.500 -0.299 0.000 2.148 204 R HA 0.051 4.388 4.340 -0.004 0.000 0.223 204 R C 2.555 178.863 176.300 0.013 0.000 1.088 204 R CA 0.772 56.830 56.100 -0.070 0.000 0.985 204 R CB -0.384 29.811 30.300 -0.175 0.000 0.880 204 R HN 0.492 nan 8.270 nan 0.000 0.451 205 A N 1.780 124.575 122.820 -0.041 0.000 1.892 205 A HA -0.261 4.057 4.320 -0.004 0.000 0.218 205 A C 2.165 179.744 177.584 -0.009 0.000 1.188 205 A CA 1.753 53.778 52.037 -0.020 0.000 0.631 205 A CB -0.514 18.474 19.000 -0.020 0.000 0.822 205 A HN 0.270 nan 8.150 nan 0.000 0.447 206 R N -1.931 118.536 120.500 -0.054 0.000 2.083 206 R HA -0.194 4.143 4.340 -0.004 0.000 0.237 206 R C 1.906 178.195 176.300 -0.019 0.000 1.137 206 R CA 2.050 58.094 56.100 -0.093 0.000 0.951 206 R CB -0.513 29.654 30.300 -0.222 0.000 0.851 206 R HN 0.541 nan 8.270 nan 0.000 0.434 207 Y N -0.213 120.149 120.300 0.102 0.000 2.293 207 Y HA -0.109 4.439 4.550 -0.004 0.000 0.291 207 Y C 2.245 178.233 175.900 0.146 0.000 1.137 207 Y CA 0.718 58.885 58.100 0.112 0.000 1.202 207 Y CB -0.437 38.097 38.460 0.124 0.000 0.990 207 Y HN -0.090 nan 8.280 nan 0.000 0.537 208 V N -1.186 118.908 119.914 0.301 0.000 2.261 208 V HA -0.290 3.828 4.120 -0.004 0.000 0.246 208 V C 2.548 178.793 176.094 0.252 0.000 1.047 208 V CA 2.097 64.606 62.300 0.347 0.000 1.015 208 V CB -0.993 30.927 31.823 0.161 0.000 0.642 208 V HN 0.419 nan 8.190 nan 0.000 0.446 209 S N -0.294 115.460 115.700 0.090 0.000 2.353 209 S HA -0.215 4.253 4.470 -0.004 0.000 0.222 209 S C 2.166 176.823 174.600 0.095 0.000 1.035 209 S CA 1.820 60.037 58.200 0.029 0.000 1.025 209 S CB -0.446 62.747 63.200 -0.012 0.000 0.902 209 S HN 0.611 nan 8.310 nan 0.000 0.440 210 A N 0.722 123.618 122.820 0.127 0.000 1.873 210 A HA -0.088 4.230 4.320 -0.004 0.000 0.218 210 A C 2.485 180.160 177.584 0.152 0.000 1.193 210 A CA 2.381 54.498 52.037 0.133 0.000 0.629 210 A CB -1.406 17.699 19.000 0.175 0.000 0.826 210 A HN 0.578 nan 8.150 nan 0.000 0.447 211 S N -0.614 115.215 115.700 0.216 0.000 2.399 211 S HA 0.000 4.468 4.470 -0.004 0.000 0.231 211 S C 2.248 177.014 174.600 0.278 0.000 1.022 211 S CA 1.115 59.428 58.200 0.189 0.000 0.983 211 S CB -0.423 62.838 63.200 0.102 0.000 0.803 211 S HN 0.796 nan 8.310 nan 0.000 0.480 212 A N 1.822 124.880 122.820 0.396 0.000 1.877 212 A HA -0.093 4.225 4.320 -0.004 0.000 0.216 212 A C 2.142 179.814 177.584 0.147 0.000 1.186 212 A CA 1.279 53.511 52.037 0.325 0.000 0.620 212 A CB -0.453 18.594 19.000 0.079 0.000 0.822 212 A HN 0.414 nan 8.150 nan 0.000 0.443 213 R N -0.572 119.982 120.500 0.089 0.000 2.092 213 R HA -0.037 4.301 4.340 -0.004 0.000 0.231 213 R C 2.495 178.806 176.300 0.019 0.000 1.119 213 R CA 1.089 57.213 56.100 0.040 0.000 0.970 213 R CB -0.460 29.856 30.300 0.026 0.000 0.864 213 R HN 0.520 nan 8.270 nan 0.000 0.440 214 A N 1.418 124.252 122.820 0.022 0.000 1.865 214 A HA -0.181 4.137 4.320 -0.004 0.000 0.217 214 A C 2.151 179.666 177.584 -0.114 0.000 1.191 214 A CA 1.389 53.400 52.037 -0.043 0.000 0.623 214 A CB -0.571 18.409 19.000 -0.034 0.000 0.826 214 A HN 0.190 nan 8.150 nan 0.000 0.444 215 I N -1.166 119.370 120.570 -0.058 0.000 2.226 215 I HA -0.224 3.944 4.170 -0.004 0.000 0.245 215 I C 2.370 178.456 176.117 -0.052 0.000 1.100 215 I CA 0.978 62.227 61.300 -0.086 0.000 1.374 215 I CB -0.258 37.822 38.000 0.134 0.000 1.057 215 I HN 0.258 nan 8.210 nan 0.000 0.413 216 L N 0.366 121.594 121.223 0.008 0.000 2.072 216 L HA -0.113 4.225 4.340 -0.004 0.000 0.205 216 L C 1.984 178.842 176.870 -0.019 0.000 1.079 216 L CA 1.869 56.717 54.840 0.013 0.000 0.752 216 L CB -0.526 41.553 42.059 0.034 0.000 0.906 216 L HN 0.218 nan 8.230 nan 0.000 0.436 217 E N -1.606 118.573 120.200 -0.034 0.000 2.481 217 E HA 0.057 4.405 4.350 -0.004 0.000 0.198 217 E C 0.821 177.379 176.600 -0.070 0.000 1.027 217 E CA 0.114 56.490 56.400 -0.040 0.000 0.900 217 E CB 0.475 30.161 29.700 -0.023 0.000 0.993 217 E HN 0.520 nan 8.360 nan 0.000 0.482 218 E N -0.390 119.737 120.200 -0.121 0.000 2.608 218 E HA 0.047 4.394 4.350 -0.004 0.000 0.204 218 E C 1.078 177.517 176.600 -0.268 0.000 0.884 218 E CA 0.083 56.386 56.400 -0.162 0.000 1.533 218 E CB 0.605 30.210 29.700 -0.158 0.000 1.559 218 E HN -0.061 nan 8.360 nan 0.000 0.864 219 Q N -0.176 119.385 119.800 -0.398 0.000 2.247 219 Q HA 0.219 4.557 4.340 -0.004 0.000 0.211 219 Q C 0.943 176.708 176.000 -0.391 0.000 0.861 219 Q CA 0.722 56.104 55.803 -0.701 0.000 0.949 219 Q CB 1.624 29.405 28.738 -1.596 0.000 1.115 219 Q HN 0.402 nan 8.270 nan 0.000 0.507 220 G N 0.033 108.737 108.800 -0.159 0.000 2.175 220 G HA2 -0.113 3.844 3.960 -0.004 0.000 0.244 220 G HA3 -0.113 3.844 3.960 -0.004 0.000 0.244 220 G C 0.591 175.523 174.900 0.054 0.000 0.982 220 G CA 0.194 45.283 45.100 -0.019 0.000 0.641 220 G HN 0.840 nan 8.290 nan 0.000 0.527 221 G N -1.358 107.472 108.800 0.050 0.000 2.660 221 G HA2 0.095 4.052 3.960 -0.004 0.000 0.215 221 G HA3 0.095 4.052 3.960 -0.004 0.000 0.215 221 G C 0.702 175.724 174.900 0.203 0.000 1.345 221 G CA 0.260 45.427 45.100 0.111 0.000 0.877 221 G HN 1.535 nan 8.290 nan 0.000 0.549 222 L N 0.530 121.855 121.223 0.171 0.000 2.051 222 L HA 0.076 4.414 4.340 -0.004 0.000 0.214 222 L C 3.318 180.292 176.870 0.172 0.000 1.076 222 L CA 3.567 58.513 54.840 0.177 0.000 0.758 222 L CB -1.067 41.071 42.059 0.132 0.000 0.890 222 L HN 1.651 nan 8.230 nan 0.000 0.433 223 A N -1.275 121.638 122.820 0.155 0.000 1.917 223 A HA -0.316 4.002 4.320 -0.004 0.000 0.219 223 A C 2.119 179.801 177.584 0.165 0.000 1.182 223 A CA 1.883 53.999 52.037 0.131 0.000 0.633 223 A CB -1.542 17.527 19.000 0.115 0.000 0.819 223 A HN 0.769 nan 8.150 nan 0.000 0.448 224 W N 0.450 121.765 121.300 0.025 0.000 2.318 224 W HA -0.222 4.436 4.660 -0.003 0.000 0.313 224 W C 1.872 178.400 176.519 0.015 0.000 1.221 224 W CA 2.017 59.373 57.345 0.019 0.000 1.266 224 W CB -0.490 28.981 29.460 0.018 0.000 1.150 224 W HN 0.280 nan 8.180 nan 0.000 0.496 225 L N 0.400 121.655 121.223 0.055 0.000 1.976 225 L HA -0.296 4.042 4.340 -0.004 0.000 0.209 225 L C 2.668 179.429 176.870 -0.181 0.000 1.071 225 L CA 2.202 56.918 54.840 -0.207 0.000 0.746 225 L CB -0.852 41.236 42.059 0.048 0.000 0.890 225 L HN 0.123 nan 8.230 nan 0.000 0.432 226 Q N -0.810 118.961 119.800 -0.048 0.000 2.135 226 Q HA -0.289 4.048 4.340 -0.004 0.000 0.204 226 Q C 2.268 178.232 176.000 -0.061 0.000 0.981 226 Q CA 2.092 57.873 55.803 -0.036 0.000 0.856 226 Q CB -0.312 28.435 28.738 0.015 0.000 0.902 226 Q HN 0.709 nan 8.270 nan 0.000 0.425 227 Q N 0.397 120.155 119.800 -0.070 0.000 2.364 227 Q HA -0.097 4.240 4.340 -0.004 0.000 0.209 227 Q C 1.868 177.800 176.000 -0.113 0.000 0.977 227 Q CA 1.073 56.837 55.803 -0.066 0.000 0.885 227 Q CB -0.523 28.192 28.738 -0.038 0.000 0.941 227 Q HN 0.239 nan 8.270 nan 0.000 0.464 228 L N 0.406 121.514 121.223 -0.191 0.000 2.353 228 L HA -0.047 4.290 4.340 -0.004 0.000 0.220 228 L C 2.393 179.196 176.870 -0.112 0.000 1.133 228 L CA 1.481 56.200 54.840 -0.201 0.000 0.798 228 L CB -0.455 41.419 42.059 -0.309 0.000 0.922 228 L HN 0.441 nan 8.230 nan 0.000 0.445 229 R N -0.836 119.614 120.500 -0.083 0.000 2.189 229 R HA -0.117 4.221 4.340 -0.004 0.000 0.218 229 R C 1.541 177.819 176.300 -0.035 0.000 1.074 229 R CA 0.694 56.764 56.100 -0.050 0.000 0.991 229 R CB 0.068 30.347 30.300 -0.035 0.000 0.883 229 R HN 0.274 nan 8.270 nan 0.000 0.457 230 E N -0.097 120.081 120.200 -0.037 0.000 2.400 230 E HA 0.098 4.445 4.350 -0.004 0.000 0.195 230 E C 0.191 176.777 176.600 -0.023 0.000 1.012 230 E CA 0.239 56.625 56.400 -0.023 0.000 0.875 230 E CB 0.406 30.095 29.700 -0.017 0.000 0.859 230 E HN 0.020 nan 8.360 nan 0.000 0.498 231 S N 0.538 116.217 115.700 -0.036 0.000 2.600 231 S HA 0.240 4.707 4.470 -0.004 0.000 0.265 231 S C 0.393 174.988 174.600 -0.007 0.000 1.325 231 S CA -0.401 57.781 58.200 -0.030 0.000 1.002 231 S CB 0.886 64.052 63.200 -0.056 0.000 0.921 231 S HN 0.293 nan 8.310 nan 0.000 0.554 232 S N 0.948 116.650 115.700 0.003 0.000 2.600 232 S HA 0.109 4.577 4.470 -0.004 0.000 0.265 232 S C 0.880 175.526 174.600 0.075 0.000 1.325 232 S CA -0.394 57.825 58.200 0.030 0.000 1.002 232 S CB -0.047 63.160 63.200 0.012 0.000 0.921 232 S HN 0.718 nan 8.310 nan 0.000 0.554 233 Y N 1.851 122.131 120.300 -0.034 0.000 2.128 233 Y HA -0.127 4.420 4.550 -0.004 0.000 0.284 233 Y C 1.931 177.831 175.900 -0.001 0.000 1.154 233 Y CA 2.381 60.466 58.100 -0.025 0.000 1.149 233 Y CB -1.139 37.301 38.460 -0.033 0.000 0.976 233 Y HN 0.818 nan 8.280 nan 0.000 0.505 234 E N 0.406 120.464 120.200 -0.236 0.000 2.058 234 E HA -0.178 4.169 4.350 -0.004 0.000 0.194 234 E C 2.126 178.639 176.600 -0.144 0.000 0.997 234 E CA 1.651 57.857 56.400 -0.323 0.000 0.801 234 E CB -0.238 29.336 29.700 -0.209 0.000 0.746 234 E HN 0.470 nan 8.360 nan 0.000 0.450 235 E N 0.358 120.517 120.200 -0.069 0.000 2.031 235 E HA -0.158 4.189 4.350 -0.004 0.000 0.193 235 E C 2.117 178.692 176.600 -0.043 0.000 0.994 235 E CA 1.235 57.611 56.400 -0.040 0.000 0.800 235 E CB -0.606 29.075 29.700 -0.030 0.000 0.752 235 E HN 0.268 nan 8.360 nan 0.000 0.447 236 A N 1.834 124.631 122.820 -0.040 0.000 1.873 236 A HA -0.265 4.053 4.320 -0.004 0.000 0.218 236 A C 2.210 179.768 177.584 -0.044 0.000 1.193 236 A CA 2.060 54.058 52.037 -0.066 0.000 0.629 236 A CB -1.020 17.971 19.000 -0.015 0.000 0.826 236 A HN 0.365 nan 8.150 nan 0.000 0.447 237 H N 0.054 119.075 119.070 -0.083 0.000 2.387 237 H HA -0.143 4.410 4.556 -0.004 0.000 0.299 237 H C 2.052 177.333 175.328 -0.077 0.000 1.099 237 H CA 2.189 58.188 56.048 -0.082 0.000 1.315 237 H CB -0.031 29.622 29.762 -0.182 0.000 1.380 237 H HN 0.431 nan 8.280 nan 0.000 0.513 238 K N 0.987 121.442 120.400 0.091 0.000 2.057 238 K HA -0.018 4.299 4.320 -0.004 0.000 0.206 238 K C 2.299 178.930 176.600 0.051 0.000 1.050 238 K CA 1.574 57.906 56.287 0.075 0.000 0.935 238 K CB -0.727 31.792 32.500 0.032 0.000 0.715 238 K HN 0.237 nan 8.250 nan 0.000 0.439 239 A N 0.933 123.771 122.820 0.030 0.000 1.858 239 A HA -0.078 4.240 4.320 -0.004 0.000 0.216 239 A C 2.301 179.969 177.584 0.139 0.000 1.190 239 A CA 1.691 53.793 52.037 0.108 0.000 0.617 239 A CB -0.854 18.115 19.000 -0.051 0.000 0.827 239 A HN 0.328 nan 8.150 nan 0.000 0.443 240 L N -0.586 120.609 121.223 -0.047 0.000 2.129 240 L HA -0.272 4.065 4.340 -0.004 0.000 0.212 240 L C 2.456 179.310 176.870 -0.026 0.000 1.087 240 L CA 1.138 55.946 54.840 -0.053 0.000 0.757 240 L CB -0.665 41.280 42.059 -0.190 0.000 0.896 240 L HN 0.487 nan 8.230 nan 0.000 0.434 241 C N -0.291 118.969 119.300 -0.067 0.000 2.449 241 C HA -0.063 4.395 4.460 -0.004 0.000 0.283 241 C C 2.622 177.616 174.990 0.006 0.000 1.453 241 C CA 0.153 59.140 59.018 -0.052 0.000 1.779 241 C CB -1.024 26.697 27.740 -0.031 0.000 1.779 241 C HN 0.445 nan 8.230 nan 0.000 0.546 242 I N 0.479 121.088 120.570 0.064 0.000 2.252 242 I HA -0.098 4.069 4.170 -0.004 0.000 0.245 242 I C 1.013 177.148 176.117 0.030 0.000 1.102 242 I CA 0.850 62.187 61.300 0.060 0.000 1.385 242 I CB -0.328 37.732 38.000 0.099 0.000 1.064 242 I HN 0.211 nan 8.210 nan 0.000 0.414 243 L N 2.355 123.609 121.223 0.051 0.000 2.514 243 L HA 0.061 4.398 4.340 -0.004 0.000 0.280 243 L C -2.158 174.700 176.870 -0.021 0.000 1.223 243 L CA -1.586 53.266 54.840 0.020 0.000 0.864 243 L CB -0.690 41.392 42.059 0.039 0.000 1.118 243 L HN -0.163 nan 8.230 nan 0.000 0.494 244 P HA 0.061 nan 4.420 nan 0.000 0.266 244 P C 0.720 177.895 177.300 -0.208 0.000 1.215 244 P CA 0.643 63.757 63.100 0.024 0.000 0.763 244 P CB 0.814 32.647 31.700 0.222 0.000 0.806 245 G N 1.873 110.229 108.800 -0.739 0.000 2.176 245 G HA2 -0.197 3.761 3.960 -0.004 0.000 0.253 245 G HA3 -0.197 3.761 3.960 -0.004 0.000 0.253 245 G C -0.042 174.597 174.900 -0.434 0.000 0.979 245 G CA -0.265 44.122 45.100 -1.187 0.000 0.641 245 G HN 0.507 nan 8.290 nan 0.000 0.530 246 V N 1.515 121.273 119.914 -0.261 0.000 2.293 246 V HA 0.708 4.826 4.120 -0.004 0.000 0.275 246 V C 1.073 177.094 176.094 -0.122 0.000 1.021 246 V CA 0.099 62.308 62.300 -0.152 0.000 0.815 246 V CB 0.786 32.538 31.823 -0.119 0.000 1.025 246 V HN 0.656 nan 8.190 nan 0.000 0.448 247 G N 2.890 111.635 108.800 -0.092 0.000 2.671 247 G HA2 0.377 4.334 3.960 -0.004 0.000 0.275 247 G HA3 0.377 4.334 3.960 -0.004 0.000 0.275 247 G C 1.016 175.898 174.900 -0.030 0.000 1.368 247 G CA 0.371 45.443 45.100 -0.047 0.000 1.044 247 G HN 0.482 nan 8.290 nan 0.000 0.543 248 T N -0.434 114.157 114.554 0.062 0.000 2.635 248 T HA -0.234 4.114 4.350 -0.004 0.000 0.267 248 T C 2.229 177.030 174.700 0.167 0.000 1.040 248 T CA 1.999 64.217 62.100 0.198 0.000 1.156 248 T CB -0.379 68.609 68.868 0.199 0.000 0.863 248 T HN 0.523 nan 8.240 nan 0.000 0.430 249 Q N 0.250 120.107 119.800 0.095 0.000 2.020 249 Q HA -0.119 4.219 4.340 -0.004 0.000 0.202 249 Q C 2.455 178.446 176.000 -0.014 0.000 0.982 249 Q CA 1.448 57.286 55.803 0.059 0.000 0.838 249 Q CB -0.261 28.520 28.738 0.071 0.000 0.899 249 Q HN 0.363 nan 8.270 nan 0.000 0.423 250 V N 0.968 120.872 119.914 -0.017 0.000 2.332 250 V HA -0.287 3.831 4.120 -0.004 0.000 0.248 250 V C 2.330 178.350 176.094 -0.123 0.000 1.055 250 V CA 1.851 64.126 62.300 -0.043 0.000 1.038 250 V CB -0.994 30.827 31.823 -0.004 0.000 0.651 250 V HN 0.523 nan 8.190 nan 0.000 0.450 251 A N -0.644 122.076 122.820 -0.166 0.000 1.969 251 A HA -0.222 4.095 4.320 -0.004 0.000 0.218 251 A C 2.016 179.503 177.584 -0.160 0.000 1.169 251 A CA 1.804 53.674 52.037 -0.277 0.000 0.635 251 A CB -0.481 18.128 19.000 -0.652 0.000 0.810 251 A HN 0.533 nan 8.150 nan 0.000 0.445 252 D N -0.531 119.854 120.400 -0.025 0.000 2.149 252 D HA -0.092 4.545 4.640 -0.004 0.000 0.201 252 D C 2.013 178.233 176.300 -0.134 0.000 0.972 252 D CA 1.170 55.215 54.000 0.073 0.000 0.835 252 D CB -0.389 40.483 40.800 0.121 0.000 0.966 252 D HN 0.437 nan 8.370 nan 0.000 0.476 253 C N 0.577 119.711 119.300 -0.276 0.000 2.432 253 C HA -0.070 4.387 4.460 -0.004 0.000 0.277 253 C C 2.850 177.578 174.990 -0.437 0.000 1.249 253 C CA 0.071 58.766 59.018 -0.537 0.000 1.725 253 C CB -0.932 26.197 27.740 -1.018 0.000 2.028 253 C HN 0.336 nan 8.230 nan 0.000 0.477 254 I N 0.154 120.547 120.570 -0.295 0.000 2.179 254 I HA -0.248 3.920 4.170 -0.004 0.000 0.242 254 I C 2.615 178.648 176.117 -0.140 0.000 1.088 254 I CA 1.452 62.649 61.300 -0.172 0.000 1.357 254 I CB -0.637 37.288 38.000 -0.126 0.000 1.051 254 I HN 0.385 nan 8.210 nan 0.000 0.409 255 C N 0.346 119.581 119.300 -0.108 0.000 2.413 255 C HA -0.180 4.277 4.460 -0.004 0.000 0.276 255 C C 2.778 177.694 174.990 -0.123 0.000 1.236 255 C CA 0.802 59.782 59.018 -0.063 0.000 1.735 255 C CB -0.977 26.802 27.740 0.066 0.000 2.031 255 C HN 0.522 nan 8.230 nan 0.000 0.474 256 L N 0.293 121.411 121.223 -0.174 0.000 2.044 256 L HA -0.012 4.325 4.340 -0.004 0.000 0.205 256 L C 2.216 178.971 176.870 -0.192 0.000 1.075 256 L CA 2.057 56.780 54.840 -0.195 0.000 0.747 256 L CB -0.570 41.341 42.059 -0.246 0.000 0.903 256 L HN 0.292 nan 8.230 nan 0.000 0.435 257 M N -1.681 117.786 119.600 -0.222 0.000 2.514 257 M HA 0.172 4.650 4.480 -0.004 0.000 0.258 257 M C 1.506 177.732 176.300 -0.124 0.000 1.119 257 M CA 0.960 56.139 55.300 -0.202 0.000 1.111 257 M CB 0.100 32.578 32.600 -0.204 0.000 1.390 257 M HN 0.398 nan 8.290 nan 0.000 0.475 258 A N -0.837 121.926 122.820 -0.095 0.000 2.425 258 A HA 0.369 4.687 4.320 -0.004 0.000 0.201 258 A C 1.260 178.813 177.584 -0.052 0.000 1.431 258 A CA -0.208 51.795 52.037 -0.057 0.000 1.066 258 A CB 0.324 19.303 19.000 -0.035 0.000 1.318 258 A HN 0.342 nan 8.150 nan 0.000 0.534 259 L N 0.230 121.414 121.223 -0.065 0.000 2.769 259 L HA 0.200 4.538 4.340 -0.004 0.000 0.240 259 L C -0.478 176.365 176.870 -0.046 0.000 1.163 259 L CA -0.083 54.722 54.840 -0.058 0.000 0.962 259 L CB 0.075 42.094 42.059 -0.068 0.000 1.258 259 L HN 0.218 nan 8.230 nan 0.000 0.513 260 D N 0.470 120.846 120.400 -0.040 0.000 2.772 260 D HA -0.158 4.479 4.640 -0.004 0.000 0.233 260 D C 0.061 176.317 176.300 -0.074 0.000 1.143 260 D CA 0.840 54.822 54.000 -0.031 0.000 0.700 260 D CB -0.694 40.094 40.800 -0.020 0.000 1.076 260 D HN 0.122 nan 8.370 nan 0.000 0.430 261 K N 0.609 120.945 120.400 -0.107 0.000 2.385 261 K HA 0.227 4.544 4.320 -0.004 0.000 0.229 261 K C -1.395 175.050 176.600 -0.258 0.000 1.089 261 K CA -1.862 54.303 56.287 -0.204 0.000 1.060 261 K CB 0.952 33.311 32.500 -0.234 0.000 1.698 261 K HN 0.032 nan 8.250 nan 0.000 0.469 262 P HA -0.190 nan 4.420 nan 0.000 0.231 262 P C 0.425 177.595 177.300 -0.216 0.000 1.158 262 P CA 0.976 63.948 63.100 -0.213 0.000 0.763 262 P CB 0.488 31.700 31.700 -0.815 0.000 0.805 263 Q N -0.708 118.900 119.800 -0.319 0.000 2.356 263 Q HA 0.173 4.511 4.340 -0.004 0.000 0.205 263 Q C 0.701 176.492 176.000 -0.348 0.000 0.901 263 Q CA 0.025 55.681 55.803 -0.244 0.000 0.938 263 Q CB -0.402 28.219 28.738 -0.195 0.000 1.081 263 Q HN 0.025 nan 8.270 nan 0.000 0.517 264 A N 1.631 124.103 122.820 -0.579 0.000 2.491 264 A HA 0.393 4.710 4.320 -0.004 0.000 0.261 264 A C -0.241 177.217 177.584 -0.210 0.000 1.101 264 A CA -0.239 51.452 52.037 -0.576 0.000 0.772 264 A CB 0.323 18.991 19.000 -0.554 0.000 1.043 264 A HN 0.151 nan 8.150 nan 0.000 0.501 265 V N 6.612 126.477 119.914 -0.081 0.000 2.313 265 V HA 0.264 4.381 4.120 -0.004 0.000 0.278 265 V C -2.340 173.739 176.094 -0.026 0.000 1.017 265 V CA -1.503 60.770 62.300 -0.046 0.000 0.823 265 V CB 1.246 33.086 31.823 0.028 0.000 1.010 265 V HN 0.760 nan 8.190 nan 0.000 0.443 266 P HA 0.166 nan 4.420 nan 0.000 0.271 266 P C -0.552 176.739 177.300 -0.015 0.000 1.226 266 P CA 0.064 63.117 63.100 -0.077 0.000 0.765 266 P CB 0.779 32.351 31.700 -0.213 0.000 0.835 267 V N 4.905 124.864 119.914 0.076 0.000 2.311 267 V HA 0.252 4.369 4.120 -0.004 0.000 0.275 267 V C 0.350 176.588 176.094 0.240 0.000 1.022 267 V CA -0.234 62.167 62.300 0.168 0.000 0.830 267 V CB 0.864 32.805 31.823 0.197 0.000 1.012 267 V HN 0.634 nan 8.190 nan 0.000 0.452 268 D N 4.382 124.949 120.400 0.279 0.000 2.666 268 D HA 0.302 4.940 4.640 -0.004 0.000 0.252 268 D C 1.122 177.656 176.300 0.389 0.000 1.143 268 D CA -0.556 53.622 54.000 0.296 0.000 1.096 268 D CB 1.676 42.651 40.800 0.291 0.000 1.260 268 D HN 0.056 nan 8.370 nan 0.000 0.633 269 V N 0.201 120.277 119.914 0.271 0.000 2.343 269 V HA -0.238 3.880 4.120 -0.004 0.000 0.247 269 V C 2.408 178.680 176.094 0.295 0.000 1.051 269 V CA 1.624 64.050 62.300 0.211 0.000 1.036 269 V CB -1.056 30.785 31.823 0.030 0.000 0.654 269 V HN 0.534 nan 8.190 nan 0.000 0.451 270 H N -0.595 118.672 119.070 0.328 0.000 2.289 270 H HA -0.187 4.367 4.556 -0.004 0.000 0.296 270 H C 2.340 177.877 175.328 0.348 0.000 1.091 270 H CA 1.979 58.223 56.048 0.326 0.000 1.274 270 H CB -0.199 29.787 29.762 0.374 0.000 1.364 270 H HN 0.291 nan 8.280 nan 0.000 0.490 271 M N -1.225 118.653 119.600 0.464 0.000 2.374 271 M HA -0.154 4.324 4.480 -0.004 0.000 0.264 271 M C 2.053 178.539 176.300 0.310 0.000 1.067 271 M CA 0.588 56.073 55.300 0.308 0.000 1.103 271 M CB -1.139 31.563 32.600 0.170 0.000 1.402 271 M HN 0.300 nan 8.290 nan 0.000 0.444 272 W N -0.152 121.286 121.300 0.231 0.000 2.418 272 W HA -0.169 4.488 4.660 -0.004 0.000 0.292 272 W C 2.722 179.379 176.519 0.231 0.000 1.213 272 W CA 1.732 59.195 57.345 0.196 0.000 1.283 272 W CB -0.660 28.899 29.460 0.164 0.000 1.119 272 W HN 0.375 nan 8.180 nan 0.000 0.542 273 H N -0.403 118.877 119.070 0.350 0.000 2.389 273 H HA -0.088 4.465 4.556 -0.004 0.000 0.299 273 H C 1.985 177.435 175.328 0.204 0.000 1.081 273 H CA 2.241 58.429 56.048 0.234 0.000 1.345 273 H CB -0.383 29.478 29.762 0.165 0.000 1.393 273 H HN 0.073 nan 8.280 nan 0.000 0.520 274 I N -0.081 120.608 120.570 0.198 0.000 2.202 274 I HA -0.203 3.965 4.170 -0.004 0.000 0.242 274 I C 2.648 178.924 176.117 0.266 0.000 1.091 274 I CA 0.960 62.358 61.300 0.163 0.000 1.368 274 I CB -0.454 37.702 38.000 0.260 0.000 1.058 274 I HN 0.397 nan 8.210 nan 0.000 0.410 275 A N 0.195 123.185 122.820 0.283 0.000 1.902 275 A HA -0.255 4.063 4.320 -0.004 0.000 0.217 275 A C 2.243 179.916 177.584 0.147 0.000 1.181 275 A CA 1.627 53.771 52.037 0.178 0.000 0.623 275 A CB -0.543 18.287 19.000 -0.282 0.000 0.818 275 A HN 0.472 nan 8.150 nan 0.000 0.443 276 Q N -1.297 118.559 119.800 0.093 0.000 1.994 276 Q HA -0.097 4.240 4.340 -0.004 0.000 0.198 276 Q C 2.475 178.462 176.000 -0.022 0.000 0.976 276 Q CA 1.287 57.109 55.803 0.032 0.000 0.828 276 Q CB -0.222 28.585 28.738 0.116 0.000 0.894 276 Q HN 0.664 nan 8.270 nan 0.000 0.432 277 R N 0.642 121.098 120.500 -0.073 0.000 2.081 277 R HA -0.141 4.196 4.340 -0.004 0.000 0.235 277 R C 0.746 176.945 176.300 -0.169 0.000 1.131 277 R CA 1.601 57.616 56.100 -0.142 0.000 0.960 277 R CB 0.167 30.280 30.300 -0.311 0.000 0.856 277 R HN 0.249 nan 8.270 nan 0.000 0.436 278 D N -1.409 118.861 120.400 -0.216 0.000 2.360 278 D HA -0.009 4.628 4.640 -0.004 0.000 0.210 278 D C 0.153 176.017 176.300 -0.726 0.000 1.047 278 D CA 0.608 54.273 54.000 -0.558 0.000 0.854 278 D CB 0.524 40.738 40.800 -0.976 0.000 0.936 278 D HN 0.332 nan 8.370 nan 0.000 0.514 279 Y N -0.430 119.803 120.300 -0.111 0.000 2.666 279 Y HA 0.097 4.644 4.550 -0.004 0.000 0.260 279 Y C 0.629 176.494 175.900 -0.058 0.000 1.089 279 Y CA -0.347 57.737 58.100 -0.027 0.000 1.246 279 Y CB 0.465 38.982 38.460 0.094 0.000 1.353 279 Y HN -0.268 nan 8.280 nan 0.000 0.558 280 S N 0.159 115.859 115.700 0.000 0.000 3.581 280 S HA -0.274 4.193 4.470 -0.004 0.000 0.354 280 S C -0.048 174.378 174.600 -0.290 0.000 1.059 280 S CA 0.633 58.763 58.200 -0.117 0.000 1.060 280 S CB -1.601 61.579 63.200 -0.034 0.000 0.908 280 S HN 0.604 nan 8.310 nan 0.000 0.475 281 W N 3.065 124.091 121.300 -0.458 0.000 2.181 281 W HA 0.445 5.103 4.660 -0.004 0.000 0.335 281 W C 0.469 176.513 176.519 -0.791 0.000 1.310 281 W CA 0.537 57.484 57.345 -0.665 0.000 1.226 281 W CB 0.419 29.367 29.460 -0.853 0.000 1.155 281 W HN 0.338 nan 8.180 nan 0.000 0.565 282 H N 4.246 122.403 119.070 -1.521 0.000 2.930 282 H HA 0.284 4.837 4.556 -0.004 0.000 0.371 282 H C -2.358 171.802 175.328 -1.946 0.000 1.169 282 H CA -1.944 53.336 56.048 -1.281 0.000 1.157 282 H CB 1.553 30.930 29.762 -0.641 0.000 1.789 282 H HN 0.070 nan 8.280 nan 0.000 0.547 283 P HA 0.074 nan 4.420 nan 0.000 0.281 283 P C 0.832 177.902 177.300 -0.383 0.000 1.252 283 P CA -0.098 62.569 63.100 -0.722 0.000 0.778 283 P CB 0.956 32.550 31.700 -0.175 0.000 0.895 284 T N -1.997 112.400 114.554 -0.261 0.000 3.015 284 T HA 0.031 4.379 4.350 -0.004 0.000 0.250 284 T C 1.209 175.863 174.700 -0.076 0.000 1.057 284 T CA 0.835 62.839 62.100 -0.161 0.000 1.066 284 T CB -0.557 68.230 68.868 -0.135 0.000 0.959 284 T HN 0.167 nan 8.240 nan 0.000 0.488 285 T N 2.506 117.041 114.554 -0.032 0.000 3.139 285 T HA 0.445 4.793 4.350 -0.004 0.000 0.226 285 T C 1.491 176.194 174.700 0.005 0.000 1.010 285 T CA 0.555 62.655 62.100 -0.001 0.000 1.487 285 T CB -1.104 67.781 68.868 0.029 0.000 1.204 285 T HN 0.695 nan 8.240 nan 0.000 0.437 286 S N 1.440 117.162 115.700 0.038 0.000 2.558 286 S HA -0.053 4.414 4.470 -0.004 0.000 0.297 286 S C 0.929 175.544 174.600 0.024 0.000 1.283 286 S CA 0.173 58.402 58.200 0.049 0.000 1.044 286 S CB -0.093 63.167 63.200 0.100 0.000 0.789 286 S HN 0.483 nan 8.310 nan 0.000 0.500 287 Q N 0.661 120.474 119.800 0.021 0.000 2.392 287 Q HA 0.503 4.840 4.340 -0.004 0.000 0.203 287 Q C 0.698 176.708 176.000 0.017 0.000 0.917 287 Q CA 0.574 56.380 55.803 0.005 0.000 0.939 287 Q CB -0.245 28.493 28.738 0.001 0.000 1.063 287 Q HN 0.803 nan 8.270 nan 0.000 0.516 288 A N 0.893 123.739 122.820 0.042 0.000 2.351 288 A HA 0.535 4.853 4.320 -0.004 0.000 0.257 288 A C 1.138 178.770 177.584 0.081 0.000 1.087 288 A CA 0.275 52.344 52.037 0.054 0.000 0.798 288 A CB 0.287 19.326 19.000 0.066 0.000 1.033 288 A HN 0.274 nan 8.150 nan 0.000 0.488 289 K N 0.992 121.435 120.400 0.071 0.000 2.361 289 K HA 0.450 4.768 4.320 -0.004 0.000 0.194 289 K C 0.830 177.534 176.600 0.173 0.000 1.032 289 K CA 1.134 57.486 56.287 0.108 0.000 1.048 289 K CB -0.103 32.436 32.500 0.065 0.000 0.842 289 K HN 1.501 nan 8.250 nan 0.000 0.526 290 G N -0.152 108.684 108.800 0.060 0.000 3.176 290 G HA2 0.557 4.515 3.960 -0.004 0.000 0.272 290 G HA3 0.557 4.515 3.960 -0.004 0.000 0.272 290 G C -3.053 171.569 174.900 -0.463 0.000 1.349 290 G CA -1.501 43.465 45.100 -0.223 0.000 0.953 290 G HN 0.019 nan 8.290 nan 0.000 0.559 291 P HA 0.231 nan 4.420 nan 0.000 0.262 291 P C -0.386 176.806 177.300 -0.179 0.000 1.199 291 P CA 0.393 63.084 63.100 -0.681 0.000 0.763 291 P CB 0.959 32.164 31.700 -0.825 0.000 0.790 292 S N 3.220 118.935 115.700 0.026 0.000 2.565 292 S HA 0.501 4.969 4.470 -0.004 0.000 0.269 292 S C -2.360 172.305 174.600 0.108 0.000 1.153 292 S CA -1.409 56.822 58.200 0.051 0.000 0.835 292 S CB 1.614 64.849 63.200 0.058 0.000 1.122 292 S HN 0.090 nan 8.310 nan 0.000 0.462 293 P HA -0.186 nan 4.420 nan 0.000 0.216 293 P C 1.772 179.135 177.300 0.104 0.000 1.154 293 P CA 2.862 66.014 63.100 0.087 0.000 0.865 293 P CB -0.399 31.337 31.700 0.060 0.000 0.789 294 Q N 0.107 119.969 119.800 0.103 0.000 2.123 294 Q HA -0.097 4.240 4.340 -0.004 0.000 0.199 294 Q C 2.152 178.251 176.000 0.166 0.000 0.966 294 Q CA 2.336 58.204 55.803 0.108 0.000 0.845 294 Q CB -2.138 26.650 28.738 0.083 0.000 0.907 294 Q HN 0.536 nan 8.270 nan 0.000 0.439 295 T N -2.094 112.607 114.554 0.245 0.000 2.942 295 T HA -0.075 4.272 4.350 -0.004 0.000 0.265 295 T C 1.629 176.577 174.700 0.413 0.000 1.062 295 T CA 1.134 63.475 62.100 0.401 0.000 1.139 295 T CB -0.377 68.854 68.868 0.605 0.000 0.883 295 T HN 0.700 nan 8.240 nan 0.000 0.468 296 N N 1.261 120.186 118.700 0.375 0.000 2.142 296 N HA -0.053 4.684 4.740 -0.004 0.000 0.186 296 N C 1.999 177.597 175.510 0.146 0.000 1.023 296 N CA 1.085 54.331 53.050 0.328 0.000 0.852 296 N CB -0.158 38.504 38.487 0.292 0.000 0.998 296 N HN 0.480 nan 8.380 nan 0.000 0.424 297 K N 1.818 122.290 120.400 0.119 0.000 2.026 297 K HA -0.213 4.105 4.320 -0.004 0.000 0.208 297 K C 1.940 178.561 176.600 0.035 0.000 1.048 297 K CA 1.362 57.682 56.287 0.055 0.000 0.929 297 K CB -0.010 32.514 32.500 0.040 0.000 0.713 297 K HN 0.140 nan 8.250 nan 0.000 0.439 298 E N 0.681 120.926 120.200 0.076 0.000 2.085 298 E HA -0.212 4.136 4.350 -0.004 0.000 0.194 298 E C 2.147 178.717 176.600 -0.049 0.000 0.994 298 E CA 1.105 57.559 56.400 0.091 0.000 0.801 298 E CB -0.072 29.766 29.700 0.230 0.000 0.743 298 E HN 0.382 nan 8.360 nan 0.000 0.453 299 L N 0.046 121.094 121.223 -0.292 0.000 2.046 299 L HA -0.119 4.219 4.340 -0.004 0.000 0.208 299 L C 2.449 179.070 176.870 -0.416 0.000 1.077 299 L CA 1.563 55.904 54.840 -0.832 0.000 0.747 299 L CB -0.695 40.742 42.059 -1.038 0.000 0.896 299 L HN 0.338 nan 8.230 nan 0.000 0.432 300 G N -0.679 108.046 108.800 -0.124 0.000 2.450 300 G HA2 -0.302 3.655 3.960 -0.004 0.000 0.220 300 G HA3 -0.302 3.655 3.960 -0.004 0.000 0.220 300 G C 1.266 176.148 174.900 -0.030 0.000 1.130 300 G CA 1.041 46.151 45.100 0.015 0.000 0.760 300 G HN 0.510 nan 8.290 nan 0.000 0.557 301 N N -0.698 117.968 118.700 -0.057 0.000 2.331 301 N HA -0.031 4.706 4.740 -0.004 0.000 0.180 301 N C 1.814 177.258 175.510 -0.110 0.000 1.019 301 N CA 0.534 53.557 53.050 -0.046 0.000 0.881 301 N CB -0.144 38.339 38.487 -0.007 0.000 0.972 301 N HN 0.341 nan 8.380 nan 0.000 0.435 302 F N 1.113 120.837 119.950 -0.376 0.000 2.113 302 F HA -0.041 4.484 4.527 -0.003 0.000 0.297 302 F C 1.554 176.952 175.800 -0.670 0.000 1.103 302 F CA 1.324 59.000 58.000 -0.539 0.000 1.248 302 F CB -0.475 38.002 39.000 -0.872 0.000 0.999 302 F HN -0.078 nan 8.300 nan 0.000 0.475 303 F N 0.168 119.635 119.950 -0.806 0.000 2.186 303 F HA -0.089 4.436 4.527 -0.004 0.000 0.299 303 F C 2.690 178.079 175.800 -0.685 0.000 1.090 303 F CA 1.251 58.591 58.000 -1.099 0.000 1.307 303 F CB -0.506 38.022 39.000 -0.786 0.000 1.019 303 F HN -0.154 nan 8.300 nan 0.000 0.489 304 R N -0.042 120.359 120.500 -0.166 0.000 2.081 304 R HA -0.163 4.174 4.340 -0.004 0.000 0.235 304 R C 2.490 178.727 176.300 -0.105 0.000 1.131 304 R CA 1.492 57.560 56.100 -0.054 0.000 0.960 304 R CB -0.513 29.784 30.300 -0.005 0.000 0.856 304 R HN 0.108 nan 8.270 nan 0.000 0.436 305 S N -0.257 115.320 115.700 -0.205 0.000 2.402 305 S HA -0.083 4.385 4.470 -0.004 0.000 0.229 305 S C 1.681 176.130 174.600 -0.250 0.000 1.021 305 S CA 0.964 59.056 58.200 -0.180 0.000 0.974 305 S CB -0.166 62.933 63.200 -0.168 0.000 0.800 305 S HN 0.339 nan 8.310 nan 0.000 0.484 306 L N -0.024 120.895 121.223 -0.507 0.000 2.095 306 L HA 0.214 4.551 4.340 -0.004 0.000 0.204 306 L C 1.628 178.333 176.870 -0.275 0.000 1.080 306 L CA 1.612 56.106 54.840 -0.578 0.000 0.759 306 L CB -0.636 40.718 42.059 -1.175 0.000 0.914 306 L HN 0.433 nan 8.230 nan 0.000 0.439 307 W N 0.005 121.222 121.300 -0.138 0.000 3.013 307 W HA 0.582 5.239 4.660 -0.004 0.000 0.280 307 W C 1.221 177.839 176.519 0.165 0.000 1.249 307 W CA 0.635 57.950 57.345 -0.049 0.000 1.577 307 W CB -1.026 28.278 29.460 -0.260 0.000 1.057 307 W HN 0.312 nan 8.180 nan 0.000 0.613 308 G N 0.548 109.527 108.800 0.297 0.000 2.548 308 G HA2 -0.233 3.725 3.960 -0.004 0.000 0.208 308 G HA3 -0.233 3.725 3.960 -0.004 0.000 0.208 308 G C -1.968 173.063 174.900 0.219 0.000 1.308 308 G CA -0.347 44.910 45.100 0.263 0.000 0.924 308 G HN -0.175 nan 8.290 nan 0.000 0.540 309 P HA 0.021 nan 4.420 nan 0.000 0.219 309 P C 0.692 178.020 177.300 0.046 0.000 1.146 309 P CA 1.415 64.574 63.100 0.099 0.000 0.808 309 P CB -0.064 31.700 31.700 0.107 0.000 0.779 310 Y N -1.657 118.704 120.300 0.101 0.000 2.801 310 Y HA 0.455 5.002 4.550 -0.005 0.000 0.318 310 Y C 1.841 177.888 175.900 0.244 0.000 1.073 310 Y CA -0.645 57.529 58.100 0.124 0.000 1.360 310 Y CB -0.849 37.648 38.460 0.062 0.000 1.220 310 Y HN -0.100 nan 8.280 nan 0.000 0.536 311 A N -0.044 122.926 122.820 0.248 0.000 1.978 311 A HA -0.144 4.173 4.320 -0.004 0.000 0.220 311 A C 2.547 180.155 177.584 0.041 0.000 1.170 311 A CA 1.899 54.055 52.037 0.198 0.000 0.636 311 A CB -0.999 18.153 19.000 0.253 0.000 0.810 311 A HN 0.585 nan 8.150 nan 0.000 0.448 312 G N -1.560 107.274 108.800 0.057 0.000 2.442 312 G HA2 -0.228 3.729 3.960 -0.004 0.000 0.219 312 G HA3 -0.228 3.729 3.960 -0.004 0.000 0.219 312 G C 1.286 176.159 174.900 -0.045 0.000 1.141 312 G CA 1.032 46.119 45.100 -0.023 0.000 0.763 312 G HN 0.618 nan 8.290 nan 0.000 0.554 313 W N 0.951 122.149 121.300 -0.169 0.000 2.379 313 W HA 0.236 4.894 4.660 -0.003 0.000 0.307 313 W C 2.993 179.135 176.519 -0.628 0.000 1.200 313 W CA 0.982 58.248 57.345 -0.132 0.000 1.297 313 W CB -0.803 28.873 29.460 0.359 0.000 1.140 313 W HN 0.252 nan 8.180 nan 0.000 0.507 314 A N -0.125 121.981 122.820 -1.189 0.000 1.940 314 A HA -0.276 4.041 4.320 -0.004 0.000 0.219 314 A C 2.064 178.893 177.584 -1.259 0.000 1.176 314 A CA 1.926 52.686 52.037 -2.128 0.000 0.631 314 A CB -0.968 16.035 19.000 -3.328 0.000 0.814 314 A HN 0.344 nan 8.150 nan 0.000 0.446 315 Q N 0.188 119.461 119.800 -0.878 0.000 2.096 315 Q HA -0.203 4.135 4.340 -0.004 0.000 0.204 315 Q C 2.143 177.959 176.000 -0.307 0.000 0.982 315 Q CA 2.173 57.689 55.803 -0.478 0.000 0.850 315 Q CB -0.526 28.050 28.738 -0.270 0.000 0.901 315 Q HN 0.569 nan 8.270 nan 0.000 0.422 316 A N 0.125 122.769 122.820 -0.293 0.000 1.933 316 A HA -0.100 4.217 4.320 -0.004 0.000 0.218 316 A C 2.370 179.897 177.584 -0.095 0.000 1.175 316 A CA 1.536 53.471 52.037 -0.171 0.000 0.628 316 A CB -0.609 18.251 19.000 -0.234 0.000 0.814 316 A HN 0.267 nan 8.150 nan 0.000 0.444 317 V N 0.185 120.003 119.914 -0.160 0.000 2.295 317 V HA -0.250 3.868 4.120 -0.004 0.000 0.246 317 V C 2.538 178.507 176.094 -0.209 0.000 1.049 317 V CA 1.953 64.182 62.300 -0.118 0.000 1.024 317 V CB -0.772 30.961 31.823 -0.149 0.000 0.648 317 V HN 0.567 nan 8.190 nan 0.000 0.447 318 L N -1.391 119.693 121.223 -0.231 0.000 2.072 318 L HA -0.109 4.228 4.340 -0.004 0.000 0.205 318 L C 2.414 179.209 176.870 -0.125 0.000 1.079 318 L CA 1.581 56.304 54.840 -0.194 0.000 0.752 318 L CB -0.655 41.373 42.059 -0.052 0.000 0.906 318 L HN 0.345 nan 8.230 nan 0.000 0.436 319 F N 1.059 120.894 119.950 -0.191 0.000 2.095 319 F HA -0.268 4.257 4.527 -0.004 0.000 0.298 319 F C 2.630 178.312 175.800 -0.197 0.000 1.104 319 F CA 1.903 59.798 58.000 -0.175 0.000 1.232 319 F CB -0.229 38.666 39.000 -0.176 0.000 0.987 319 F HN -0.060 nan 8.300 nan 0.000 0.475 320 S N 0.518 116.159 115.700 -0.097 0.000 2.348 320 S HA -0.198 4.270 4.470 -0.004 0.000 0.221 320 S C 2.333 176.807 174.600 -0.211 0.000 1.033 320 S CA 1.214 59.337 58.200 -0.128 0.000 1.010 320 S CB -1.051 62.162 63.200 0.021 0.000 0.891 320 S HN 0.552 nan 8.310 nan 0.000 0.442 321 A N 1.389 123.973 122.820 -0.394 0.000 1.940 321 A HA -0.203 4.115 4.320 -0.004 0.000 0.219 321 A C 1.860 179.178 177.584 -0.444 0.000 1.176 321 A CA 2.048 53.556 52.037 -0.881 0.000 0.631 321 A CB -0.835 17.272 19.000 -1.489 0.000 0.814 321 A HN 0.493 nan 8.150 nan 0.000 0.446 322 D N -0.738 119.469 120.400 -0.323 0.000 2.264 322 D HA -0.048 4.590 4.640 -0.004 0.000 0.208 322 D C 1.748 177.949 176.300 -0.164 0.000 0.966 322 D CA 0.682 54.584 54.000 -0.163 0.000 0.864 322 D CB -0.092 40.669 40.800 -0.066 0.000 0.933 322 D HN 0.464 nan 8.370 nan 0.000 0.499 323 L N -0.249 120.789 121.223 -0.309 0.000 2.068 323 L HA -0.042 4.295 4.340 -0.004 0.000 0.204 323 L C 2.561 179.401 176.870 -0.049 0.000 1.076 323 L CA 0.431 55.124 54.840 -0.245 0.000 0.753 323 L CB -0.332 41.520 42.059 -0.346 0.000 0.910 323 L HN -0.002 nan 8.230 nan 0.000 0.439 324 R N 0.609 121.117 120.500 0.014 0.000 2.115 324 R HA -0.189 4.148 4.340 -0.004 0.000 0.239 324 R C 1.576 177.930 176.300 0.089 0.000 1.133 324 R CA 1.534 57.700 56.100 0.109 0.000 0.935 324 R CB -1.593 28.869 30.300 0.270 0.000 0.853 324 R HN 0.491 nan 8.270 nan 0.000 0.433 325 Q N 0.000 119.847 119.800 0.079 0.000 2.315 325 Q HA 0.000 4.337 4.340 -0.004 0.000 0.214 325 Q CA 0.000 55.849 55.803 0.077 0.000 1.022 325 Q CB 0.000 28.779 28.738 0.068 0.000 1.108 325 Q HN 0.000 nan 8.270 nan 0.000 0.481