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 1onq_1_A DATA FIRST_RESID 7 DATA SEQUENCE PLSFHVIWIA SFYNHSWKQN LVSGWLSDLQ THTWDSNSST IVFLWPWSRG DATA SEQUENCE NFSNEEWKEL ETLFRIRTIR SFEGIRRYAH ELQFEYPFEI QVTGGCELHS DATA SEQUENCE GKVSGSFLQL AYQGSDFVSF QNNSWLPYPV AGNMAKHFCK VLNQNQHEND DATA SEQUENCE ITHNLLSDTC PRFILGLLDA GKAHLQRQVK PEAWLSHGPS PGPGHLQLVc DATA SEQUENCE HVSGFYPKPV WVMWMRGEQE QQGTQRGDIL PSADGTWYLR ATLEVAAGEA DATA SEQUENCE ADLScRVKHS SLEGQDIVLY WHHH 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 7 P HA 0.000 nan 4.420 nan 0.000 0.216 7 P C 0.000 177.273 177.300 -0.046 0.000 1.155 7 P CA 0.000 62.994 63.100 -0.177 0.000 0.800 7 P CB 0.000 31.635 31.700 -0.108 0.000 0.726 8 L N 1.133 122.343 121.223 -0.022 0.000 2.418 8 L HA 0.523 4.863 4.340 -0.000 0.000 0.274 8 L C 0.720 177.685 176.870 0.158 0.000 1.135 8 L CA 0.421 55.307 54.840 0.077 0.000 0.870 8 L CB 0.564 42.661 42.059 0.064 0.000 1.154 8 L HN 0.401 nan 8.230 nan 0.000 0.462 9 S N 2.870 118.719 115.700 0.249 0.000 2.599 9 S HA 0.722 5.192 4.470 -0.000 0.000 0.287 9 S C -1.015 173.871 174.600 0.478 0.000 1.105 9 S CA -0.812 57.613 58.200 0.376 0.000 0.899 9 S CB 2.115 65.572 63.200 0.428 0.000 1.100 9 S HN 0.335 nan 8.310 nan 0.000 0.482 10 F N 3.250 123.417 119.950 0.361 0.000 2.507 10 F HA 0.666 5.193 4.527 -0.000 0.000 0.325 10 F C -0.334 175.715 175.800 0.415 0.000 1.116 10 F CA -0.284 57.921 58.000 0.341 0.000 0.930 10 F CB 1.520 40.711 39.000 0.318 0.000 1.146 10 F HN 0.929 nan 8.300 nan 0.000 0.447 11 H N 3.936 122.784 119.070 -0.371 0.000 2.996 11 H HA 0.623 5.179 4.556 -0.000 0.000 0.368 11 H C -1.966 173.225 175.328 -0.229 0.000 1.185 11 H CA -1.102 54.852 56.048 -0.155 0.000 1.160 11 H CB 0.970 30.868 29.762 0.227 0.000 1.820 11 H HN 0.419 nan 8.280 nan 0.000 0.547 12 V N 4.009 123.981 119.914 0.097 0.000 2.427 12 V HA 0.277 4.397 4.120 -0.000 0.000 0.286 12 V C 0.923 177.218 176.094 0.336 0.000 1.034 12 V CA -0.731 61.690 62.300 0.201 0.000 0.893 12 V CB 0.972 32.953 31.823 0.263 0.000 0.982 12 V HN 0.688 nan 8.190 nan 0.000 0.452 13 I N 0.887 121.694 120.570 0.396 0.000 2.648 13 I HA 0.719 4.888 4.170 -0.000 0.000 0.304 13 I C -1.330 175.041 176.117 0.423 0.000 1.009 13 I CA -0.657 60.872 61.300 0.381 0.000 1.114 13 I CB 2.018 40.206 38.000 0.314 0.000 1.293 13 I HN 0.661 nan 8.210 nan 0.000 0.449 14 W N 6.671 128.068 121.300 0.161 0.000 2.683 14 W HA 0.721 5.381 4.660 -0.000 0.000 0.329 14 W C -1.802 174.777 176.519 0.099 0.000 1.037 14 W CA -1.337 56.081 57.345 0.121 0.000 1.232 14 W CB 1.430 30.959 29.460 0.116 0.000 1.390 14 W HN 0.366 nan 8.180 nan 0.000 0.465 15 I N 5.882 126.343 120.570 -0.182 0.000 2.411 15 I HA 0.537 4.707 4.170 -0.000 0.000 0.284 15 I C -0.123 175.626 176.117 -0.614 0.000 1.012 15 I CA -0.860 60.255 61.300 -0.308 0.000 1.119 15 I CB 1.340 39.271 38.000 -0.115 0.000 1.261 15 I HN 0.515 nan 8.210 nan 0.000 0.448 16 A N 4.553 126.906 122.820 -0.777 0.000 2.291 16 A HA 0.789 5.109 4.320 -0.000 0.000 0.311 16 A C -0.497 176.766 177.584 -0.535 0.000 1.224 16 A CA -0.428 51.139 52.037 -0.783 0.000 0.821 16 A CB 0.944 19.311 19.000 -1.053 0.000 1.172 16 A HN 0.567 nan 8.150 nan 0.000 0.494 17 S N 1.356 116.696 115.700 -0.600 0.000 2.454 17 S HA 0.721 5.191 4.470 -0.000 0.000 0.306 17 S C -1.108 172.953 174.600 -0.898 0.000 1.100 17 S CA -0.176 57.618 58.200 -0.676 0.000 1.087 17 S CB 0.450 63.255 63.200 -0.659 0.000 1.019 17 S HN 0.460 nan 8.310 nan 0.000 0.480 18 F N 2.567 122.049 119.950 -0.781 0.000 2.434 18 F HA 0.416 4.943 4.527 -0.000 0.000 0.367 18 F C 0.157 175.781 175.800 -0.293 0.000 1.093 18 F CA -0.835 56.839 58.000 -0.543 0.000 1.085 18 F CB 0.311 38.715 39.000 -0.993 0.000 1.322 18 F HN 0.595 nan 8.300 nan 0.000 0.452 19 Y N 0.271 120.728 120.300 0.261 0.000 2.230 19 Y HA 0.124 4.674 4.550 -0.000 0.000 0.294 19 Y C 1.064 177.120 175.900 0.260 0.000 1.120 19 Y CA 0.485 58.755 58.100 0.283 0.000 1.129 19 Y CB 0.047 38.710 38.460 0.339 0.000 1.040 19 Y HN 0.309 nan 8.280 nan 0.000 0.519 20 N N -1.983 116.918 118.700 0.335 0.000 3.091 20 N HA 0.148 4.888 4.740 -0.000 0.000 0.329 20 N C 0.406 175.721 175.510 -0.324 0.000 1.430 20 N CA -0.579 52.498 53.050 0.046 0.000 0.755 20 N CB -0.123 38.476 38.487 0.188 0.000 1.626 20 N HN -0.023 nan 8.380 nan 0.000 0.614 21 H N 0.483 119.355 119.070 -0.330 0.000 2.252 21 H HA 0.007 4.563 4.556 0.000 0.000 0.292 21 H C 0.279 175.545 175.328 -0.103 0.000 1.082 21 H CA 2.079 57.963 56.048 -0.275 0.000 1.229 21 H CB -0.085 29.608 29.762 -0.115 0.000 1.353 21 H HN 0.329 nan 8.280 nan 0.000 0.488 22 S N -0.928 114.875 115.700 0.172 0.000 2.384 22 S HA 0.226 4.696 4.470 -0.000 0.000 0.227 22 S C -1.240 173.534 174.600 0.289 0.000 1.257 22 S CA -0.425 57.876 58.200 0.168 0.000 1.249 22 S CB 0.099 63.381 63.200 0.135 0.000 1.018 22 S HN 0.339 nan 8.310 nan 0.000 0.478 23 W N 2.731 124.064 121.300 0.055 0.000 3.259 23 W HA 0.545 5.205 4.660 -0.000 0.000 0.331 23 W C -1.423 175.189 176.519 0.155 0.000 1.144 23 W CA -0.547 56.856 57.345 0.097 0.000 1.227 23 W CB 1.128 30.640 29.460 0.087 0.000 1.371 23 W HN 0.189 nan 8.180 nan 0.000 0.491 24 K N 3.560 123.820 120.400 -0.232 0.000 2.639 24 K HA 0.468 4.788 4.320 -0.000 0.000 0.279 24 K C -1.911 174.580 176.600 -0.182 0.000 0.976 24 K CA -1.164 55.038 56.287 -0.141 0.000 0.861 24 K CB 2.261 34.622 32.500 -0.231 0.000 1.436 24 K HN 0.464 nan 8.250 nan 0.000 0.400 25 Q N 1.420 121.140 119.800 -0.133 0.000 2.389 25 Q HA 0.393 4.732 4.340 -0.000 0.000 0.277 25 Q C -1.778 173.991 176.000 -0.386 0.000 1.082 25 Q CA -0.789 54.882 55.803 -0.220 0.000 0.810 25 Q CB 2.097 30.751 28.738 -0.140 0.000 1.374 25 Q HN 0.637 nan 8.270 nan 0.000 0.422 26 N N 4.161 122.575 118.700 -0.476 0.000 2.500 26 N HA 0.396 5.136 4.740 -0.000 0.000 0.291 26 N C -2.116 173.294 175.510 -0.167 0.000 1.092 26 N CA -0.275 52.455 53.050 -0.532 0.000 0.890 26 N CB 1.145 39.017 38.487 -1.024 0.000 1.466 26 N HN 0.662 nan 8.380 nan 0.000 0.507 27 L N 2.307 123.493 121.223 -0.061 0.000 2.362 27 L HA 0.685 5.025 4.340 -0.000 0.000 0.275 27 L C -0.640 176.390 176.870 0.267 0.000 0.998 27 L CA -1.156 53.742 54.840 0.096 0.000 0.820 27 L CB 2.142 44.235 42.059 0.057 0.000 1.270 27 L HN 0.161 nan 8.230 nan 0.000 0.415 28 V N 1.426 121.534 119.914 0.322 0.000 2.588 28 V HA 0.710 4.830 4.120 -0.000 0.000 0.304 28 V C -0.313 175.950 176.094 0.281 0.000 1.042 28 V CA -0.396 62.115 62.300 0.350 0.000 0.877 28 V CB 2.017 34.011 31.823 0.285 0.000 0.996 28 V HN 0.939 nan 8.190 nan 0.000 0.425 29 S N 2.332 118.211 115.700 0.299 0.000 2.607 29 S HA 0.912 5.381 4.470 -0.000 0.000 0.273 29 S C -0.344 174.380 174.600 0.206 0.000 1.148 29 S CA -0.457 57.873 58.200 0.215 0.000 0.833 29 S CB 2.061 65.417 63.200 0.260 0.000 1.130 29 S HN 1.160 nan 8.310 nan 0.000 0.470 30 G N -0.318 108.496 108.800 0.022 0.000 2.416 30 G HA2 0.657 4.617 3.960 -0.000 0.000 0.329 30 G HA3 0.657 4.617 3.960 -0.000 0.000 0.329 30 G C -1.933 172.807 174.900 -0.268 0.000 1.173 30 G CA -0.837 44.288 45.100 0.042 0.000 0.929 30 G HN 0.585 nan 8.290 nan 0.000 0.475 31 W N 1.006 122.075 121.300 -0.384 0.000 3.259 31 W HA 0.443 5.103 4.660 -0.000 0.000 0.331 31 W C -0.998 175.368 176.519 -0.254 0.000 1.144 31 W CA -0.759 56.427 57.345 -0.266 0.000 1.227 31 W CB 2.272 31.488 29.460 -0.406 0.000 1.371 31 W HN 0.394 nan 8.180 nan 0.000 0.491 32 L N 4.370 125.801 121.223 0.347 0.000 2.314 32 L HA 0.494 4.834 4.340 -0.000 0.000 0.275 32 L C 0.798 177.892 176.870 0.373 0.000 1.068 32 L CA 0.672 55.761 54.840 0.416 0.000 0.894 32 L CB -0.221 42.113 42.059 0.459 0.000 1.275 32 L HN 0.651 nan 8.230 nan 0.000 0.432 33 S N 2.233 118.139 115.700 0.343 0.000 4.138 33 S HA -0.320 4.150 4.470 -0.000 0.000 0.574 33 S C 0.964 175.810 174.600 0.411 0.000 1.895 33 S CA 1.575 59.993 58.200 0.363 0.000 4.239 33 S CB -0.861 62.515 63.200 0.293 0.000 0.264 33 S HN 0.772 nan 8.310 nan 0.000 0.489 34 D N 1.366 122.020 120.400 0.424 0.000 2.317 34 D HA 0.171 4.811 4.640 -0.000 0.000 0.211 34 D C 0.501 177.181 176.300 0.634 0.000 0.966 34 D CA 0.373 54.669 54.000 0.492 0.000 0.876 34 D CB -0.219 40.932 40.800 0.585 0.000 0.927 34 D HN 0.229 nan 8.370 nan 0.000 0.519 35 L N 1.530 123.092 121.223 0.566 0.000 2.260 35 L HA 0.174 4.514 4.340 -0.000 0.000 0.289 35 L C 0.020 177.075 176.870 0.308 0.000 1.057 35 L CA -0.263 54.853 54.840 0.460 0.000 0.811 35 L CB 1.089 43.386 42.059 0.396 0.000 1.184 35 L HN -0.201 nan 8.230 nan 0.000 0.429 36 Q N 2.105 121.863 119.800 -0.069 0.000 2.313 36 Q HA 0.167 4.507 4.340 -0.000 0.000 0.266 36 Q C 0.337 176.198 176.000 -0.231 0.000 0.989 36 Q CA 0.622 55.961 55.803 -0.773 0.000 0.890 36 Q CB 0.929 28.924 28.738 -1.239 0.000 1.200 36 Q HN 0.861 nan 8.270 nan 0.000 0.396 37 T N -0.422 113.980 114.554 -0.254 0.000 2.975 37 T HA 0.224 4.574 4.350 -0.000 0.000 0.257 37 T C -0.276 174.081 174.700 -0.571 0.000 1.003 37 T CA -0.073 61.887 62.100 -0.234 0.000 0.932 37 T CB 0.199 68.997 68.868 -0.117 0.000 1.087 37 T HN 0.682 nan 8.240 nan 0.000 0.512 38 H N 0.139 119.101 119.070 -0.179 0.000 3.046 38 H HA 0.654 5.209 4.556 -0.000 0.000 0.363 38 H C -1.127 174.052 175.328 -0.248 0.000 1.203 38 H CA -0.779 55.146 56.048 -0.204 0.000 1.169 38 H CB 2.167 31.876 29.762 -0.089 0.000 1.851 38 H HN 0.065 nan 8.280 nan 0.000 0.546 39 T N 0.991 115.482 114.554 -0.105 0.000 2.906 39 T HA 0.153 4.503 4.350 -0.000 0.000 0.295 39 T C -1.292 173.386 174.700 -0.035 0.000 1.061 39 T CA -0.927 61.134 62.100 -0.066 0.000 1.000 39 T CB 1.599 70.401 68.868 -0.110 0.000 1.103 39 T HN 0.456 nan 8.240 nan 0.000 0.486 40 W N 3.006 124.215 121.300 -0.152 0.000 2.361 40 W HA 0.400 5.060 4.660 -0.000 0.000 0.309 40 W C -1.208 175.240 176.519 -0.117 0.000 1.122 40 W CA -0.248 57.003 57.345 -0.156 0.000 1.208 40 W CB 0.929 30.337 29.460 -0.086 0.000 1.246 40 W HN 0.543 nan 8.180 nan 0.000 0.490 41 D N 3.730 123.621 120.400 -0.847 0.000 2.473 41 D HA 0.161 4.801 4.640 -0.000 0.000 0.226 41 D C 0.629 176.330 176.300 -0.998 0.000 1.089 41 D CA -0.111 53.463 54.000 -0.710 0.000 0.883 41 D CB 1.440 41.939 40.800 -0.502 0.000 1.029 41 D HN 0.248 nan 8.370 nan 0.000 0.517 42 S N 2.801 118.084 115.700 -0.695 0.000 2.423 42 S HA -0.109 4.361 4.470 -0.000 0.000 0.231 42 S C 1.639 176.093 174.600 -0.243 0.000 1.014 42 S CA 0.372 58.340 58.200 -0.387 0.000 0.965 42 S CB 0.030 63.206 63.200 -0.040 0.000 0.785 42 S HN 0.510 nan 8.310 nan 0.000 0.495 43 N N 2.066 120.627 118.700 -0.231 0.000 2.058 43 N HA -0.078 4.662 4.740 -0.000 0.000 0.191 43 N C 1.891 177.300 175.510 -0.169 0.000 1.037 43 N CA 1.824 54.780 53.050 -0.156 0.000 0.848 43 N CB -0.569 37.835 38.487 -0.139 0.000 1.021 43 N HN 0.555 nan 8.380 nan 0.000 0.422 44 S N -0.941 114.614 115.700 -0.240 0.000 2.558 44 S HA 0.126 4.596 4.470 -0.000 0.000 0.217 44 S C 0.668 175.113 174.600 -0.258 0.000 0.975 44 S CA 0.349 58.420 58.200 -0.215 0.000 0.912 44 S CB 0.153 63.225 63.200 -0.214 0.000 0.776 44 S HN 0.203 nan 8.310 nan 0.000 0.526 45 S N 1.224 116.682 115.700 -0.404 0.000 3.706 45 S HA -0.142 4.328 4.470 -0.000 0.000 0.363 45 S C 0.139 174.413 174.600 -0.544 0.000 0.999 45 S CA 0.802 58.732 58.200 -0.451 0.000 1.143 45 S CB -2.115 61.057 63.200 -0.047 0.000 0.902 45 S HN 1.282 nan 8.310 nan 0.000 0.476 46 T N -0.903 113.143 114.554 -0.846 0.000 2.883 46 T HA 0.743 5.093 4.350 -0.000 0.000 0.296 46 T C -0.173 174.207 174.700 -0.534 0.000 1.117 46 T CA -1.004 60.807 62.100 -0.482 0.000 1.006 46 T CB 1.373 70.062 68.868 -0.299 0.000 1.191 46 T HN 0.261 nan 8.240 nan 0.000 0.508 47 I N 1.879 122.288 120.570 -0.268 0.000 2.371 47 I HA 0.361 4.531 4.170 -0.000 0.000 0.290 47 I C -0.313 175.354 176.117 -0.751 0.000 1.028 47 I CA -0.838 60.216 61.300 -0.410 0.000 1.345 47 I CB 1.356 39.065 38.000 -0.485 0.000 1.407 47 I HN 0.415 nan 8.210 nan 0.000 0.501 48 V N 7.445 126.993 119.914 -0.611 0.000 2.383 48 V HA 0.253 4.373 4.120 -0.000 0.000 0.275 48 V C -0.266 175.462 176.094 -0.610 0.000 1.036 48 V CA -0.497 61.469 62.300 -0.556 0.000 0.889 48 V CB 0.611 32.224 31.823 -0.350 0.000 0.985 48 V HN 0.324 nan 8.190 nan 0.000 0.459 49 F N 4.902 124.697 119.950 -0.258 0.000 2.404 49 F HA 0.400 4.927 4.527 -0.000 0.000 0.358 49 F C 1.076 176.641 175.800 -0.391 0.000 1.120 49 F CA -0.553 57.253 58.000 -0.323 0.000 1.144 49 F CB 0.764 39.560 39.000 -0.339 0.000 1.133 49 F HN 0.320 nan 8.300 nan 0.000 0.495 50 L N 1.709 122.721 121.223 -0.352 0.000 2.341 50 L HA 0.041 4.381 4.340 -0.000 0.000 0.214 50 L C -0.286 176.068 176.870 -0.861 0.000 1.115 50 L CA 0.635 55.126 54.840 -0.583 0.000 0.820 50 L CB 0.016 41.690 42.059 -0.642 0.000 0.944 50 L HN 0.517 nan 8.230 nan 0.000 0.452 51 W N -1.606 119.329 121.300 -0.609 0.000 2.864 51 W HA 0.352 5.012 4.660 -0.000 0.000 0.343 51 W C -1.769 174.372 176.519 -0.631 0.000 1.109 51 W CA -1.523 55.352 57.345 -0.782 0.000 1.192 51 W CB 0.202 28.688 29.460 -1.624 0.000 1.426 51 W HN -0.377 nan 8.180 nan 0.000 0.529 52 P HA -0.187 nan 4.420 nan 0.000 0.219 52 P C 1.159 178.425 177.300 -0.056 0.000 1.146 52 P CA 1.855 64.898 63.100 -0.095 0.000 0.808 52 P CB -0.010 31.710 31.700 0.033 0.000 0.779 53 W N -2.495 118.817 121.300 0.020 0.000 3.290 53 W HA 0.331 4.991 4.660 0.000 0.000 0.287 53 W C 0.909 177.422 176.519 -0.011 0.000 1.288 53 W CA -0.074 57.260 57.345 -0.019 0.000 1.725 53 W CB -1.505 27.930 29.460 -0.042 0.000 1.103 53 W HN -0.163 nan 8.180 nan 0.000 0.670 54 S N 1.762 117.290 115.700 -0.287 0.000 2.420 54 S HA -0.193 4.277 4.470 -0.000 0.000 0.237 54 S C 1.793 176.519 174.600 0.209 0.000 1.023 54 S CA 1.406 59.514 58.200 -0.154 0.000 0.991 54 S CB -0.378 62.647 63.200 -0.293 0.000 0.792 54 S HN 0.318 nan 8.310 nan 0.000 0.488 55 R N 0.840 121.288 120.500 -0.086 0.000 2.293 55 R HA 0.074 4.414 4.340 -0.000 0.000 0.219 55 R C 1.761 178.389 176.300 0.546 0.000 1.091 55 R CA 0.407 56.523 56.100 0.026 0.000 1.004 55 R CB -0.565 29.550 30.300 -0.307 0.000 0.865 55 R HN 0.457 nan 8.270 nan 0.000 0.469 56 G N 1.946 110.930 108.800 0.307 0.000 2.566 56 G HA2 -0.404 3.556 3.960 -0.000 0.000 0.280 56 G HA3 -0.404 3.556 3.960 -0.000 0.000 0.280 56 G C 0.114 175.107 174.900 0.154 0.000 1.225 56 G CA 0.398 45.568 45.100 0.118 0.000 0.966 56 G HN 0.531 nan 8.290 nan 0.000 0.560 57 N N 0.418 119.197 118.700 0.131 0.000 2.273 57 N HA 0.269 5.009 4.740 -0.000 0.000 0.231 57 N C -0.024 175.717 175.510 0.385 0.000 1.134 57 N CA -0.283 52.892 53.050 0.208 0.000 0.856 57 N CB -0.153 38.421 38.487 0.144 0.000 1.068 57 N HN 0.492 nan 8.380 nan 0.000 0.510 58 F N 1.656 121.685 119.950 0.132 0.000 2.410 58 F HA 0.202 4.729 4.527 -0.000 0.000 0.348 58 F C 1.431 177.271 175.800 0.066 0.000 1.106 58 F CA -1.284 56.688 58.000 -0.047 0.000 1.163 58 F CB 1.015 39.702 39.000 -0.521 0.000 1.129 58 F HN 0.015 nan 8.300 nan 0.000 0.516 59 S N 2.385 118.167 115.700 0.137 0.000 2.580 59 S HA -0.034 4.436 4.470 -0.000 0.000 0.261 59 S C 0.927 175.684 174.600 0.262 0.000 1.366 59 S CA -0.726 57.562 58.200 0.147 0.000 0.996 59 S CB 0.608 63.835 63.200 0.044 0.000 0.902 59 S HN 0.630 nan 8.310 nan 0.000 0.566 60 N N 1.043 119.885 118.700 0.236 0.000 2.166 60 N HA -0.111 4.628 4.740 -0.000 0.000 0.186 60 N C 1.656 177.306 175.510 0.234 0.000 1.019 60 N CA 1.579 54.791 53.050 0.270 0.000 0.856 60 N CB -0.610 37.972 38.487 0.159 0.000 0.993 60 N HN 0.870 nan 8.380 nan 0.000 0.426 61 E N 0.605 120.881 120.200 0.127 0.000 2.106 61 E HA -0.184 4.166 4.350 -0.000 0.000 0.192 61 E C 1.653 178.278 176.600 0.040 0.000 0.984 61 E CA 0.859 57.304 56.400 0.075 0.000 0.806 61 E CB 0.067 29.785 29.700 0.029 0.000 0.750 61 E HN 0.410 nan 8.360 nan 0.000 0.458 62 E N -0.651 119.525 120.200 -0.041 0.000 2.152 62 E HA -0.165 4.185 4.350 -0.000 0.000 0.192 62 E C 1.584 178.128 176.600 -0.093 0.000 0.983 62 E CA 1.020 57.303 56.400 -0.195 0.000 0.818 62 E CB -0.149 29.244 29.700 -0.511 0.000 0.758 62 E HN 0.366 nan 8.360 nan 0.000 0.467 63 W N 0.917 122.299 121.300 0.137 0.000 2.381 63 W HA -0.102 4.558 4.660 -0.000 0.000 0.301 63 W C 2.187 178.800 176.519 0.158 0.000 1.205 63 W CA 0.254 57.724 57.345 0.207 0.000 1.285 63 W CB 0.166 29.808 29.460 0.303 0.000 1.133 63 W HN -0.038 nan 8.180 nan 0.000 0.521 64 K N 0.508 121.112 120.400 0.340 0.000 2.063 64 K HA -0.207 4.112 4.320 -0.000 0.000 0.208 64 K C 1.598 178.307 176.600 0.181 0.000 1.048 64 K CA 1.636 58.061 56.287 0.229 0.000 0.928 64 K CB -0.883 31.712 32.500 0.157 0.000 0.713 64 K HN 0.287 nan 8.250 nan 0.000 0.442 65 E N 0.186 120.462 120.200 0.127 0.000 2.072 65 E HA -0.118 4.232 4.350 -0.000 0.000 0.191 65 E C 1.776 178.438 176.600 0.104 0.000 0.985 65 E CA 0.482 56.928 56.400 0.077 0.000 0.801 65 E CB 0.077 29.782 29.700 0.008 0.000 0.750 65 E HN -0.038 nan 8.360 nan 0.000 0.452 66 L N 1.260 122.569 121.223 0.144 0.000 2.141 66 L HA -0.111 4.229 4.340 -0.000 0.000 0.209 66 L C 1.906 178.990 176.870 0.356 0.000 1.094 66 L CA 1.660 56.639 54.840 0.231 0.000 0.763 66 L CB -0.614 41.581 42.059 0.226 0.000 0.908 66 L HN 0.179 nan 8.230 nan 0.000 0.437 67 E N -1.437 118.962 120.200 0.332 0.000 2.106 67 E HA -0.172 4.178 4.350 -0.000 0.000 0.192 67 E C 1.917 178.711 176.600 0.323 0.000 0.984 67 E CA 1.569 58.196 56.400 0.378 0.000 0.806 67 E CB 0.061 29.961 29.700 0.333 0.000 0.750 67 E HN 0.463 nan 8.360 nan 0.000 0.458 68 T N 1.511 116.194 114.554 0.214 0.000 2.737 68 T HA -0.138 4.212 4.350 -0.000 0.000 0.265 68 T C 1.833 176.583 174.700 0.084 0.000 1.038 68 T CA 0.726 62.914 62.100 0.147 0.000 1.144 68 T CB -0.223 68.706 68.868 0.100 0.000 0.866 68 T HN 0.049 nan 8.240 nan 0.000 0.434 69 L N 0.454 121.709 121.223 0.052 0.000 2.042 69 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 69 L C 1.940 178.683 176.870 -0.212 0.000 1.076 69 L CA 1.775 56.565 54.840 -0.084 0.000 0.749 69 L CB -0.774 41.211 42.059 -0.124 0.000 0.893 69 L HN 0.210 nan 8.230 nan 0.000 0.432 70 F N -0.545 119.242 119.950 -0.272 0.000 2.206 70 F HA -0.090 4.436 4.527 -0.000 0.000 0.298 70 F C 2.711 178.143 175.800 -0.612 0.000 1.090 70 F CA 1.414 59.056 58.000 -0.597 0.000 1.323 70 F CB -0.341 38.089 39.000 -0.950 0.000 1.028 70 F HN 0.049 nan 8.300 nan 0.000 0.492 71 R N 0.828 121.292 120.500 -0.061 0.000 2.083 71 R HA -0.193 4.147 4.340 -0.000 0.000 0.237 71 R C 2.054 178.391 176.300 0.062 0.000 1.137 71 R CA 2.024 58.238 56.100 0.190 0.000 0.951 71 R CB -0.529 29.954 30.300 0.304 0.000 0.851 71 R HN 0.275 nan 8.270 nan 0.000 0.434 72 I N -0.007 120.561 120.570 -0.003 0.000 2.333 72 I HA -0.157 4.013 4.170 -0.000 0.000 0.246 72 I C 2.507 178.578 176.117 -0.077 0.000 1.106 72 I CA 1.054 62.346 61.300 -0.014 0.000 1.411 72 I CB -0.127 37.866 38.000 -0.011 0.000 1.082 72 I HN 0.139 nan 8.210 nan 0.000 0.420 73 R N 0.213 120.599 120.500 -0.190 0.000 2.115 73 R HA -0.113 4.227 4.340 -0.000 0.000 0.226 73 R C 2.416 178.536 176.300 -0.299 0.000 1.100 73 R CA 1.921 57.858 56.100 -0.270 0.000 0.980 73 R CB -0.640 29.411 30.300 -0.416 0.000 0.875 73 R HN 0.504 nan 8.270 nan 0.000 0.445 74 T N -0.292 114.074 114.554 -0.313 0.000 2.737 74 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 74 T C 1.959 176.650 174.700 -0.014 0.000 1.038 74 T CA 1.024 62.951 62.100 -0.287 0.000 1.144 74 T CB -0.295 68.403 68.868 -0.284 0.000 0.866 74 T HN 0.045 nan 8.240 nan 0.000 0.434 75 I N 1.063 121.675 120.570 0.071 0.000 2.252 75 I HA -0.004 4.166 4.170 -0.000 0.000 0.245 75 I C 3.080 179.314 176.117 0.195 0.000 1.102 75 I CA 1.128 62.546 61.300 0.196 0.000 1.385 75 I CB -0.267 37.836 38.000 0.172 0.000 1.064 75 I HN 0.067 nan 8.210 nan 0.000 0.414 76 R N -0.022 120.535 120.500 0.095 0.000 2.120 76 R HA -0.090 4.250 4.340 -0.000 0.000 0.234 76 R C 2.432 178.804 176.300 0.120 0.000 1.123 76 R CA 1.425 57.579 56.100 0.091 0.000 0.975 76 R CB -0.261 30.057 30.300 0.030 0.000 0.866 76 R HN 0.240 nan 8.270 nan 0.000 0.446 77 S N -0.199 115.541 115.700 0.067 0.000 2.357 77 S HA -0.069 4.401 4.470 -0.000 0.000 0.221 77 S C 1.365 176.262 174.600 0.495 0.000 1.031 77 S CA 0.730 58.991 58.200 0.102 0.000 0.982 77 S CB -0.308 62.696 63.200 -0.326 0.000 0.853 77 S HN 0.197 nan 8.310 nan 0.000 0.458 78 F N 2.629 122.829 119.950 0.416 0.000 2.025 78 F HA -0.150 4.377 4.527 -0.000 0.000 0.297 78 F C 2.298 178.377 175.800 0.465 0.000 1.132 78 F CA 1.628 59.982 58.000 0.589 0.000 1.191 78 F CB -0.920 38.335 39.000 0.424 0.000 0.963 78 F HN 0.229 nan 8.300 nan 0.000 0.481 79 E N -0.537 119.876 120.200 0.355 0.000 2.097 79 E HA -0.220 4.130 4.350 -0.000 0.000 0.196 79 E C 2.416 179.147 176.600 0.219 0.000 1.000 79 E CA 1.069 57.589 56.400 0.199 0.000 0.804 79 E CB -0.778 29.030 29.700 0.179 0.000 0.740 79 E HN 0.572 nan 8.360 nan 0.000 0.454 80 G N 0.975 109.934 108.800 0.265 0.000 2.418 80 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 80 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 80 G C 1.579 176.681 174.900 0.338 0.000 1.158 80 G CA 0.557 45.834 45.100 0.295 0.000 0.771 80 G HN 0.131 nan 8.290 nan 0.000 0.545 81 I N -0.289 120.476 120.570 0.325 0.000 2.353 81 I HA -0.042 4.128 4.170 -0.000 0.000 0.248 81 I C 2.843 179.012 176.117 0.087 0.000 1.119 81 I CA 0.539 61.977 61.300 0.229 0.000 1.417 81 I CB -0.124 38.049 38.000 0.289 0.000 1.078 81 I HN 0.050 nan 8.210 nan 0.000 0.421 82 R N 1.368 121.944 120.500 0.126 0.000 2.096 82 R HA -0.206 4.134 4.340 -0.000 0.000 0.235 82 R C 2.452 178.820 176.300 0.114 0.000 1.127 82 R CA 1.821 58.002 56.100 0.135 0.000 0.968 82 R CB -0.184 30.226 30.300 0.182 0.000 0.861 82 R HN 0.411 nan 8.270 nan 0.000 0.440 83 R N -1.445 119.115 120.500 0.100 0.000 2.093 83 R HA -0.098 4.242 4.340 -0.000 0.000 0.224 83 R C 1.348 177.587 176.300 -0.101 0.000 1.101 83 R CA 1.288 57.390 56.100 0.004 0.000 0.979 83 R CB -0.528 29.759 30.300 -0.023 0.000 0.877 83 R HN 0.199 nan 8.270 nan 0.000 0.441 84 Y N 0.900 121.163 120.300 -0.063 0.000 2.583 84 Y HA 0.207 4.757 4.550 -0.000 0.000 0.293 84 Y C 2.461 178.161 175.900 -0.334 0.000 1.157 84 Y CA 0.556 58.553 58.100 -0.170 0.000 1.315 84 Y CB 0.124 38.488 38.460 -0.160 0.000 1.021 84 Y HN 0.291 nan 8.280 nan 0.000 0.536 85 A N -0.173 122.545 122.820 -0.170 0.000 1.917 85 A HA -0.327 3.993 4.320 -0.000 0.000 0.219 85 A C 1.896 179.282 177.584 -0.330 0.000 1.182 85 A CA 2.328 54.149 52.037 -0.361 0.000 0.633 85 A CB -0.962 17.921 19.000 -0.195 0.000 0.819 85 A HN 0.573 nan 8.150 nan 0.000 0.448 86 H N 0.581 119.515 119.070 -0.227 0.000 2.290 86 H HA -0.163 4.393 4.556 0.000 0.000 0.298 86 H C 2.148 177.355 175.328 -0.202 0.000 1.087 86 H CA 2.227 58.173 56.048 -0.171 0.000 1.291 86 H CB -0.172 29.532 29.762 -0.097 0.000 1.369 86 H HN 0.747 nan 8.280 nan 0.000 0.492 87 E N -0.017 120.045 120.200 -0.231 0.000 2.208 87 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 87 E C 1.910 178.306 176.600 -0.340 0.000 0.988 87 E CA 1.002 57.250 56.400 -0.252 0.000 0.828 87 E CB -0.280 29.340 29.700 -0.133 0.000 0.763 87 E HN 0.489 nan 8.360 nan 0.000 0.478 88 L N 0.480 121.385 121.223 -0.530 0.000 2.599 88 L HA 0.013 4.353 4.340 -0.000 0.000 0.230 88 L C 0.565 177.029 176.870 -0.678 0.000 1.141 88 L CA 0.445 54.834 54.840 -0.752 0.000 0.877 88 L CB -0.315 40.896 42.059 -1.412 0.000 1.009 88 L HN 0.174 nan 8.230 nan 0.000 0.447 89 Q N -1.035 118.461 119.800 -0.507 0.000 2.481 89 Q HA -0.221 4.119 4.340 -0.000 0.000 0.272 89 Q C -0.669 175.162 176.000 -0.282 0.000 1.157 89 Q CA 0.263 55.867 55.803 -0.332 0.000 0.935 89 Q CB -1.693 26.930 28.738 -0.192 0.000 1.338 89 Q HN 0.201 nan 8.270 nan 0.000 0.494 90 F N 2.150 121.693 119.950 -0.680 0.000 2.471 90 F HA 0.151 4.678 4.527 -0.000 0.000 0.365 90 F C 1.237 176.565 175.800 -0.787 0.000 1.095 90 F CA -0.664 56.712 58.000 -1.041 0.000 1.174 90 F CB 0.340 38.202 39.000 -1.897 0.000 1.105 90 F HN 0.063 nan 8.300 nan 0.000 0.535 91 E N 2.778 122.845 120.200 -0.222 0.000 2.191 91 E HA 0.364 4.714 4.350 -0.000 0.000 0.278 91 E C -1.596 175.074 176.600 0.116 0.000 0.972 91 E CA -0.840 55.527 56.400 -0.054 0.000 0.804 91 E CB 0.936 30.663 29.700 0.045 0.000 1.110 91 E HN 0.411 nan 8.360 nan 0.000 0.394 92 Y N 2.172 122.650 120.300 0.296 0.000 2.377 92 Y HA 0.201 4.751 4.550 0.000 0.000 0.330 92 Y C -1.645 174.369 175.900 0.190 0.000 1.108 92 Y CA -1.677 56.601 58.100 0.297 0.000 1.308 92 Y CB 0.395 38.975 38.460 0.200 0.000 1.216 92 Y HN 0.478 nan 8.280 nan 0.000 0.518 93 P HA 0.310 nan 4.420 nan 0.000 0.288 93 P C -1.187 176.230 177.300 0.194 0.000 1.267 93 P CA -0.438 62.828 63.100 0.276 0.000 0.815 93 P CB 0.793 32.624 31.700 0.217 0.000 0.989 94 F N -1.402 118.525 119.950 -0.039 0.000 2.650 94 F HA 0.818 5.345 4.527 -0.000 0.000 0.320 94 F C -0.885 174.828 175.800 -0.144 0.000 1.091 94 F CA -1.384 56.514 58.000 -0.170 0.000 0.962 94 F CB 1.788 40.672 39.000 -0.195 0.000 1.363 94 F HN 0.274 nan 8.300 nan 0.000 0.482 95 E N 1.268 121.420 120.200 -0.081 0.000 2.292 95 E HA 0.596 4.946 4.350 -0.000 0.000 0.272 95 E C -1.819 174.739 176.600 -0.070 0.000 0.881 95 E CA -0.788 55.525 56.400 -0.145 0.000 0.754 95 E CB 2.062 31.647 29.700 -0.191 0.000 1.201 95 E HN 0.610 nan 8.360 nan 0.000 0.425 96 I N 2.977 123.514 120.570 -0.056 0.000 2.474 96 I HA 0.354 4.524 4.170 -0.000 0.000 0.294 96 I C -0.525 175.530 176.117 -0.103 0.000 1.005 96 I CA -0.615 60.657 61.300 -0.046 0.000 1.113 96 I CB 1.668 39.688 38.000 0.034 0.000 1.289 96 I HN 0.637 nan 8.210 nan 0.000 0.436 97 Q N 3.868 123.675 119.800 0.012 0.000 2.372 97 Q HA 0.760 5.100 4.340 -0.000 0.000 0.273 97 Q C -1.379 174.752 176.000 0.219 0.000 1.078 97 Q CA -0.689 55.154 55.803 0.066 0.000 0.806 97 Q CB 3.565 32.321 28.738 0.030 0.000 1.332 97 Q HN 0.386 nan 8.270 nan 0.000 0.435 98 V N 0.795 120.896 119.914 0.311 0.000 2.841 98 V HA 0.694 4.814 4.120 -0.000 0.000 0.310 98 V C -0.771 175.515 176.094 0.320 0.000 1.090 98 V CA -0.622 61.901 62.300 0.372 0.000 0.930 98 V CB 2.277 34.397 31.823 0.495 0.000 1.014 98 V HN 0.823 nan 8.190 nan 0.000 0.425 99 T N 2.214 116.950 114.554 0.304 0.000 2.921 99 T HA 0.810 5.160 4.350 -0.000 0.000 0.297 99 T C -0.430 174.482 174.700 0.353 0.000 1.013 99 T CA 0.102 62.397 62.100 0.324 0.000 0.990 99 T CB 1.434 70.451 68.868 0.248 0.000 1.023 99 T HN 1.214 nan 8.240 nan 0.000 0.447 100 G N 1.190 110.125 108.800 0.225 0.000 2.667 100 G HA2 0.798 4.758 3.960 -0.000 0.000 0.298 100 G HA3 0.798 4.758 3.960 -0.000 0.000 0.298 100 G C -0.276 174.444 174.900 -0.300 0.000 1.377 100 G CA -0.125 44.922 45.100 -0.089 0.000 0.964 100 G HN 1.263 nan 8.290 nan 0.000 0.493 101 G N -1.298 106.998 108.800 -0.839 0.000 2.360 101 G HA2 0.610 4.569 3.960 -0.000 0.000 0.276 101 G HA3 0.610 4.569 3.960 -0.000 0.000 0.276 101 G C -0.651 173.890 174.900 -0.597 0.000 1.256 101 G CA 0.524 45.333 45.100 -0.484 0.000 0.890 101 G HN 2.085 nan 8.290 nan 0.000 0.486 102 C N -1.626 117.666 119.300 -0.014 0.000 3.236 102 C HA 0.967 5.427 4.460 -0.000 0.000 0.312 102 C C -0.658 174.570 174.990 0.396 0.000 1.374 102 C CA -0.912 58.221 59.018 0.190 0.000 1.455 102 C CB 1.242 29.075 27.740 0.156 0.000 1.834 102 C HN 1.030 nan 8.230 nan 0.000 0.460 103 E N -0.073 120.342 120.200 0.359 0.000 2.336 103 E HA 0.770 5.119 4.350 -0.000 0.000 0.267 103 E C -1.753 175.000 176.600 0.256 0.000 0.906 103 E CA -0.615 55.980 56.400 0.325 0.000 0.781 103 E CB 2.179 32.092 29.700 0.355 0.000 1.261 103 E HN 0.533 nan 8.360 nan 0.000 0.436 104 L N 1.722 123.058 121.223 0.188 0.000 2.381 104 L HA 0.374 4.714 4.340 -0.000 0.000 0.274 104 L C -1.354 175.547 176.870 0.051 0.000 0.988 104 L CA -0.316 54.609 54.840 0.141 0.000 0.824 104 L CB 1.390 43.500 42.059 0.085 0.000 1.263 104 L HN 0.502 nan 8.230 nan 0.000 0.410 105 H N 1.714 120.821 119.070 0.061 0.000 2.646 105 H HA 0.388 4.944 4.556 -0.000 0.000 0.328 105 H C 0.273 175.621 175.328 0.034 0.000 0.998 105 H CA -0.193 55.882 56.048 0.045 0.000 1.225 105 H CB 1.705 31.492 29.762 0.042 0.000 1.457 105 H HN 0.601 nan 8.280 nan 0.000 0.505 106 S N 3.265 119.018 115.700 0.087 0.000 3.682 106 S HA -0.210 4.260 4.470 -0.000 0.000 0.354 106 S C 1.273 175.902 174.600 0.049 0.000 1.034 106 S CA 1.306 59.541 58.200 0.059 0.000 1.084 106 S CB -1.603 61.638 63.200 0.068 0.000 0.903 106 S HN 1.691 nan 8.310 nan 0.000 0.470 107 G N -0.218 108.608 108.800 0.042 0.000 2.160 107 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.251 107 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.251 107 G C -0.249 174.678 174.900 0.046 0.000 1.008 107 G CA 0.895 46.015 45.100 0.034 0.000 0.724 107 G HN 0.930 nan 8.290 nan 0.000 0.514 108 K N -0.450 119.992 120.400 0.070 0.000 2.513 108 K HA 0.551 4.871 4.320 -0.000 0.000 0.251 108 K C 0.252 176.914 176.600 0.103 0.000 0.939 108 K CA -0.826 55.505 56.287 0.074 0.000 0.793 108 K CB 2.261 34.801 32.500 0.066 0.000 1.241 108 K HN 0.076 nan 8.250 nan 0.000 0.431 109 V N 3.170 123.141 119.914 0.094 0.000 2.458 109 V HA -0.056 4.063 4.120 -0.000 0.000 0.287 109 V C 1.056 177.224 176.094 0.123 0.000 1.009 109 V CA 0.708 63.079 62.300 0.118 0.000 1.091 109 V CB 0.991 32.874 31.823 0.100 0.000 0.960 109 V HN 0.913 nan 8.190 nan 0.000 0.476 110 S N 3.370 119.173 115.700 0.173 0.000 2.492 110 S HA 0.379 4.849 4.470 -0.000 0.000 0.218 110 S C 0.615 175.279 174.600 0.106 0.000 1.016 110 S CA 0.612 58.888 58.200 0.126 0.000 0.916 110 S CB 0.151 63.442 63.200 0.151 0.000 0.791 110 S HN 1.107 nan 8.310 nan 0.000 0.513 111 G N -0.460 108.437 108.800 0.161 0.000 2.489 111 G HA2 0.501 4.461 3.960 -0.000 0.000 0.291 111 G HA3 0.501 4.461 3.960 -0.000 0.000 0.291 111 G C -1.603 173.423 174.900 0.210 0.000 1.487 111 G CA -0.443 44.755 45.100 0.164 0.000 0.795 111 G HN 0.157 nan 8.290 nan 0.000 0.513 112 S N -0.924 114.882 115.700 0.177 0.000 2.568 112 S HA 0.913 5.383 4.470 -0.000 0.000 0.293 112 S C -1.026 173.699 174.600 0.208 0.000 1.089 112 S CA -0.605 57.666 58.200 0.118 0.000 0.945 112 S CB 1.408 64.618 63.200 0.016 0.000 1.077 112 S HN 1.113 nan 8.310 nan 0.000 0.485 113 F N 0.238 120.250 119.950 0.104 0.000 2.662 113 F HA 0.924 5.451 4.527 -0.000 0.000 0.312 113 F C -1.670 174.190 175.800 0.101 0.000 1.113 113 F CA -1.374 56.683 58.000 0.095 0.000 0.951 113 F CB 1.171 40.222 39.000 0.086 0.000 1.344 113 F HN 0.430 nan 8.300 nan 0.000 0.462 114 L N 2.155 123.549 121.223 0.285 0.000 2.737 114 L HA 0.504 4.844 4.340 -0.000 0.000 0.261 114 L C -1.771 175.271 176.870 0.287 0.000 0.949 114 L CA -0.057 54.908 54.840 0.209 0.000 0.952 114 L CB 2.053 44.124 42.059 0.021 0.000 1.337 114 L HN 0.888 nan 8.230 nan 0.000 0.430 115 Q N 3.778 123.791 119.800 0.354 0.000 2.389 115 Q HA 0.742 5.082 4.340 -0.000 0.000 0.277 115 Q C -1.726 174.494 176.000 0.367 0.000 1.082 115 Q CA -0.713 55.292 55.803 0.338 0.000 0.810 115 Q CB 3.457 32.335 28.738 0.233 0.000 1.374 115 Q HN 0.715 nan 8.270 nan 0.000 0.422 116 L N 0.972 122.438 121.223 0.405 0.000 2.386 116 L HA 0.933 5.273 4.340 -0.000 0.000 0.271 116 L C -1.583 175.483 176.870 0.328 0.000 0.993 116 L CA -0.534 54.548 54.840 0.403 0.000 0.819 116 L CB 1.697 44.073 42.059 0.530 0.000 1.294 116 L HN 0.774 nan 8.230 nan 0.000 0.414 117 A N 3.329 126.284 122.820 0.226 0.000 2.355 117 A HA 0.614 4.934 4.320 -0.000 0.000 0.324 117 A C -1.996 175.620 177.584 0.053 0.000 1.117 117 A CA -0.389 51.732 52.037 0.142 0.000 0.785 117 A CB 1.217 20.247 19.000 0.050 0.000 1.254 117 A HN 0.670 nan 8.150 nan 0.000 0.453 118 Y N 1.514 121.684 120.300 -0.216 0.000 2.364 118 Y HA 0.417 4.967 4.550 -0.000 0.000 0.340 118 Y C 0.358 176.086 175.900 -0.288 0.000 0.975 118 Y CA -0.646 57.144 58.100 -0.517 0.000 1.089 118 Y CB 1.352 39.073 38.460 -1.232 0.000 1.192 118 Y HN 0.825 nan 8.280 nan 0.000 0.454 119 Q N 4.400 123.725 119.800 -0.791 0.000 2.457 119 Q HA -0.224 4.116 4.340 -0.000 0.000 0.283 119 Q C 1.077 176.903 176.000 -0.291 0.000 1.234 119 Q CA 1.533 56.967 55.803 -0.614 0.000 0.877 119 Q CB -1.866 26.365 28.738 -0.844 0.000 1.250 119 Q HN 1.556 nan 8.270 nan 0.000 0.481 120 G N -1.766 106.921 108.800 -0.189 0.000 2.179 120 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.260 120 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.260 120 G C 0.137 174.999 174.900 -0.063 0.000 0.977 120 G CA 0.469 45.507 45.100 -0.103 0.000 0.641 120 G HN 0.476 nan 8.290 nan 0.000 0.533 121 S N 0.361 116.033 115.700 -0.047 0.000 2.542 121 S HA 0.536 5.006 4.470 -0.000 0.000 0.293 121 S C -0.458 174.158 174.600 0.026 0.000 1.089 121 S CA -0.776 57.425 58.200 0.003 0.000 0.961 121 S CB 1.721 64.959 63.200 0.062 0.000 1.062 121 S HN 0.275 nan 8.310 nan 0.000 0.483 122 D N 1.147 121.468 120.400 -0.132 0.000 2.525 122 D HA 0.078 4.718 4.640 -0.000 0.000 0.235 122 D C 0.021 176.352 176.300 0.051 0.000 1.137 122 D CA 0.763 54.584 54.000 -0.300 0.000 0.868 122 D CB 0.421 40.490 40.800 -1.218 0.000 1.180 122 D HN 0.503 nan 8.370 nan 0.000 0.465 123 F N 1.342 121.317 119.950 0.041 0.000 2.212 123 F HA 0.080 4.607 4.527 -0.000 0.000 0.262 123 F C 0.109 176.095 175.800 0.309 0.000 0.906 123 F CA 0.013 58.145 58.000 0.220 0.000 1.127 123 F CB 0.583 39.725 39.000 0.237 0.000 1.178 123 F HN 0.271 nan 8.300 nan 0.000 0.779 124 V N -0.322 119.863 119.914 0.451 0.000 3.159 124 V HA 0.833 4.953 4.120 -0.000 0.000 0.308 124 V C -0.921 175.463 176.094 0.483 0.000 1.190 124 V CA -0.197 62.355 62.300 0.420 0.000 1.037 124 V CB 1.192 33.299 31.823 0.474 0.000 1.060 124 V HN 0.334 nan 8.190 nan 0.000 0.437 125 S N 1.650 117.626 115.700 0.459 0.000 2.618 125 S HA 0.834 5.304 4.470 -0.000 0.000 0.277 125 S C -1.366 173.347 174.600 0.189 0.000 1.138 125 S CA -0.568 57.846 58.200 0.356 0.000 0.844 125 S CB 2.067 65.403 63.200 0.226 0.000 1.127 125 S HN 1.576 nan 8.310 nan 0.000 0.474 126 F N 1.339 121.105 119.950 -0.306 0.000 2.402 126 F HA 0.627 5.154 4.527 -0.000 0.000 0.355 126 F C -0.371 175.247 175.800 -0.303 0.000 1.123 126 F CA -0.107 57.481 58.000 -0.687 0.000 1.021 126 F CB 1.312 39.522 39.000 -1.318 0.000 1.160 126 F HN 0.750 nan 8.300 nan 0.000 0.451 127 Q N 4.204 123.631 119.800 -0.622 0.000 2.284 127 Q HA 0.217 4.557 4.340 -0.000 0.000 0.269 127 Q C -0.565 175.166 176.000 -0.448 0.000 1.026 127 Q CA -1.089 54.501 55.803 -0.355 0.000 0.831 127 Q CB 1.921 30.570 28.738 -0.148 0.000 1.322 127 Q HN 0.715 nan 8.270 nan 0.000 0.419 128 N N 2.147 120.669 118.700 -0.297 0.000 2.740 128 N HA -0.221 4.519 4.740 -0.000 0.000 0.248 128 N C -0.524 174.744 175.510 -0.403 0.000 1.062 128 N CA 1.232 54.129 53.050 -0.256 0.000 0.704 128 N CB -0.900 37.481 38.487 -0.178 0.000 0.968 128 N HN 0.856 nan 8.380 nan 0.000 0.547 129 N N -1.785 116.554 118.700 -0.600 0.000 2.782 129 N HA -0.207 4.532 4.740 -0.000 0.000 0.251 129 N C -1.207 173.926 175.510 -0.628 0.000 1.101 129 N CA 1.438 54.136 53.050 -0.587 0.000 0.764 129 N CB -1.417 36.822 38.487 -0.413 0.000 1.122 129 N HN 0.984 nan 8.380 nan 0.000 0.561 130 S N -2.324 112.801 115.700 -0.959 0.000 2.570 130 S HA 0.682 5.152 4.470 -0.000 0.000 0.270 130 S C -0.934 173.319 174.600 -0.579 0.000 1.149 130 S CA -0.950 56.926 58.200 -0.539 0.000 0.837 130 S CB 0.957 64.040 63.200 -0.195 0.000 1.124 130 S HN 0.234 nan 8.310 nan 0.000 0.465 131 W N 1.094 122.357 121.300 -0.062 0.000 2.315 131 W HA 0.644 5.304 4.660 0.000 0.000 0.316 131 W C -0.428 176.078 176.519 -0.022 0.000 1.211 131 W CA -0.679 56.687 57.345 0.036 0.000 1.201 131 W CB 0.932 30.426 29.460 0.056 0.000 1.184 131 W HN 0.395 nan 8.180 nan 0.000 0.544 132 L N 5.774 127.133 121.223 0.227 0.000 2.385 132 L HA 0.458 4.798 4.340 -0.000 0.000 0.273 132 L C -2.159 174.812 176.870 0.168 0.000 0.990 132 L CA -2.137 52.781 54.840 0.129 0.000 0.821 132 L CB 1.754 43.852 42.059 0.064 0.000 1.279 132 L HN 0.172 nan 8.230 nan 0.000 0.412 133 P HA 0.126 nan 4.420 nan 0.000 0.282 133 P C -1.042 176.333 177.300 0.124 0.000 1.249 133 P CA -0.419 62.727 63.100 0.077 0.000 0.806 133 P CB 0.808 32.508 31.700 0.001 0.000 0.984 134 Y N 4.900 125.194 120.300 -0.011 0.000 2.480 134 Y HA 0.148 4.698 4.550 -0.000 0.000 0.341 134 Y C -1.276 174.621 175.900 -0.006 0.000 1.031 134 Y CA -1.723 56.388 58.100 0.019 0.000 1.295 134 Y CB -0.146 38.350 38.460 0.060 0.000 1.162 134 Y HN 0.370 nan 8.280 nan 0.000 0.523 135 P HA -0.296 nan 4.420 nan 0.000 0.217 135 P C 1.468 178.682 177.300 -0.143 0.000 1.162 135 P CA 2.647 65.631 63.100 -0.194 0.000 0.901 135 P CB -0.078 31.481 31.700 -0.235 0.000 0.793 136 V N -3.463 116.336 119.914 -0.192 0.000 3.141 136 V HA 0.064 4.184 4.120 -0.000 0.000 0.265 136 V C 2.054 178.206 176.094 0.096 0.000 1.126 136 V CA 1.377 63.662 62.300 -0.025 0.000 1.141 136 V CB -1.903 29.924 31.823 0.007 0.000 0.743 136 V HN 0.025 nan 8.190 nan 0.000 0.492 137 A N 0.243 123.151 122.820 0.147 0.000 2.168 137 A HA 0.460 4.779 4.320 -0.000 0.000 0.215 137 A C 1.776 179.411 177.584 0.086 0.000 1.152 137 A CA 1.272 53.415 52.037 0.177 0.000 0.716 137 A CB -0.945 18.124 19.000 0.115 0.000 0.794 137 A HN 1.646 nan 8.150 nan 0.000 0.465 138 G N -0.427 108.389 108.800 0.028 0.000 2.593 138 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.237 138 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.237 138 G C 0.525 175.420 174.900 -0.008 0.000 1.312 138 G CA 0.089 45.200 45.100 0.017 0.000 0.896 138 G HN 0.257 nan 8.290 nan 0.000 0.574 139 N N -0.342 118.362 118.700 0.008 0.000 2.244 139 N HA -0.070 4.670 4.740 -0.000 0.000 0.183 139 N C 2.510 178.037 175.510 0.028 0.000 1.016 139 N CA 1.695 54.746 53.050 0.002 0.000 0.866 139 N CB -0.243 38.241 38.487 -0.006 0.000 0.980 139 N HN 0.451 nan 8.380 nan 0.000 0.430 140 M N 0.665 120.294 119.600 0.047 0.000 2.213 140 M HA -0.004 4.476 4.480 -0.000 0.000 0.263 140 M C 2.144 178.467 176.300 0.039 0.000 1.062 140 M CA 0.576 55.923 55.300 0.079 0.000 1.105 140 M CB -1.225 31.436 32.600 0.102 0.000 1.385 140 M HN 0.056 nan 8.290 nan 0.000 0.417 141 A N 0.600 123.289 122.820 -0.219 0.000 1.929 141 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 141 A C 2.237 179.760 177.584 -0.102 0.000 1.176 141 A CA 1.290 53.019 52.037 -0.512 0.000 0.628 141 A CB -0.419 18.119 19.000 -0.770 0.000 0.816 141 A HN 0.496 nan 8.150 nan 0.000 0.444 142 K N -1.170 119.209 120.400 -0.035 0.000 2.147 142 K HA -0.171 4.149 4.320 -0.000 0.000 0.205 142 K C 1.961 178.617 176.600 0.093 0.000 1.049 142 K CA 1.454 57.753 56.287 0.020 0.000 0.936 142 K CB -0.345 32.154 32.500 -0.001 0.000 0.722 142 K HN 0.800 nan 8.250 nan 0.000 0.446 143 H N -0.199 118.867 119.070 -0.005 0.000 2.363 143 H HA -0.050 4.506 4.556 -0.000 0.000 0.301 143 H C 1.997 177.353 175.328 0.045 0.000 1.074 143 H CA 0.987 57.039 56.048 0.006 0.000 1.354 143 H CB 0.070 29.822 29.762 -0.015 0.000 1.397 143 H HN 0.180 nan 8.280 nan 0.000 0.516 144 F N 0.542 120.472 119.950 -0.034 0.000 2.095 144 F HA -0.302 4.225 4.527 -0.000 0.000 0.298 144 F C 2.430 178.156 175.800 -0.123 0.000 1.104 144 F CA 1.184 59.110 58.000 -0.125 0.000 1.232 144 F CB -0.217 38.806 39.000 0.037 0.000 0.987 144 F HN 0.286 nan 8.300 nan 0.000 0.475 145 C N 0.350 119.619 119.300 -0.050 0.000 2.435 145 C HA -0.138 4.322 4.460 -0.000 0.000 0.279 145 C C 2.593 177.556 174.990 -0.046 0.000 1.321 145 C CA 1.025 59.991 59.018 -0.086 0.000 1.752 145 C CB -1.099 26.678 27.740 0.062 0.000 1.959 145 C HN 0.463 nan 8.230 nan 0.000 0.500 146 K N 0.890 121.297 120.400 0.012 0.000 2.057 146 K HA -0.132 4.188 4.320 -0.000 0.000 0.207 146 K C 1.865 178.459 176.600 -0.010 0.000 1.049 146 K CA 1.365 57.672 56.287 0.034 0.000 0.931 146 K CB -0.125 32.431 32.500 0.092 0.000 0.714 146 K HN 0.311 nan 8.250 nan 0.000 0.440 147 V N 1.492 121.363 119.914 -0.071 0.000 2.427 147 V HA -0.225 3.895 4.120 -0.000 0.000 0.248 147 V C 2.136 178.073 176.094 -0.261 0.000 1.051 147 V CA 1.503 63.691 62.300 -0.186 0.000 1.048 147 V CB -0.298 31.287 31.823 -0.396 0.000 0.666 147 V HN 0.316 nan 8.190 nan 0.000 0.456 148 L N -0.027 120.971 121.223 -0.376 0.000 2.240 148 L HA -0.017 4.323 4.340 -0.000 0.000 0.211 148 L C 1.863 178.698 176.870 -0.058 0.000 1.106 148 L CA 0.907 55.489 54.840 -0.430 0.000 0.793 148 L CB -0.470 40.965 42.059 -1.040 0.000 0.927 148 L HN 0.345 nan 8.230 nan 0.000 0.446 149 N N -0.255 118.464 118.700 0.033 0.000 2.398 149 N HA -0.062 4.678 4.740 -0.000 0.000 0.188 149 N C 1.373 176.927 175.510 0.074 0.000 1.122 149 N CA 0.375 53.505 53.050 0.133 0.000 0.866 149 N CB 0.306 38.864 38.487 0.118 0.000 0.970 149 N HN 0.413 nan 8.380 nan 0.000 0.462 150 Q N -0.100 119.720 119.800 0.034 0.000 2.482 150 Q HA 0.085 4.424 4.340 -0.000 0.000 0.209 150 Q C -0.262 175.767 176.000 0.049 0.000 0.961 150 Q CA 0.344 56.168 55.803 0.034 0.000 0.945 150 Q CB 0.235 28.986 28.738 0.022 0.000 1.012 150 Q HN 0.087 nan 8.270 nan 0.000 0.515 151 N N 0.254 118.994 118.700 0.067 0.000 2.746 151 N HA 0.045 4.784 4.740 -0.000 0.000 0.250 151 N C 0.067 175.644 175.510 0.111 0.000 1.146 151 N CA -0.031 53.071 53.050 0.087 0.000 0.828 151 N CB 0.974 39.507 38.487 0.078 0.000 1.158 151 N HN 0.003 nan 8.380 nan 0.000 0.519 152 Q N 0.468 120.330 119.800 0.105 0.000 2.124 152 Q HA -0.181 4.159 4.340 -0.000 0.000 0.202 152 Q C 1.282 177.347 176.000 0.109 0.000 0.977 152 Q CA 1.444 57.306 55.803 0.098 0.000 0.850 152 Q CB -0.289 28.490 28.738 0.070 0.000 0.901 152 Q HN 0.744 nan 8.270 nan 0.000 0.429 153 H N 0.440 119.529 119.070 0.032 0.000 2.289 153 H HA -0.153 4.403 4.556 -0.000 0.000 0.296 153 H C 1.790 177.131 175.328 0.022 0.000 1.091 153 H CA 2.301 58.362 56.048 0.022 0.000 1.274 153 H CB 0.125 29.895 29.762 0.013 0.000 1.364 153 H HN 0.108 nan 8.280 nan 0.000 0.490 154 E N -0.218 119.905 120.200 -0.127 0.000 2.152 154 E HA -0.085 4.265 4.350 -0.000 0.000 0.192 154 E C 1.778 178.319 176.600 -0.097 0.000 0.983 154 E CA 0.937 57.223 56.400 -0.191 0.000 0.818 154 E CB -0.098 29.573 29.700 -0.049 0.000 0.758 154 E HN 0.508 nan 8.360 nan 0.000 0.467 155 N N 0.790 119.508 118.700 0.031 0.000 2.331 155 N HA -0.099 4.641 4.740 -0.000 0.000 0.180 155 N C 0.819 176.401 175.510 0.119 0.000 1.019 155 N CA 0.979 54.109 53.050 0.132 0.000 0.881 155 N CB -0.085 38.584 38.487 0.303 0.000 0.972 155 N HN 0.204 nan 8.380 nan 0.000 0.435 156 D N 0.614 121.038 120.400 0.040 0.000 2.149 156 D HA 0.018 4.657 4.640 -0.000 0.000 0.201 156 D C 2.047 178.352 176.300 0.009 0.000 0.972 156 D CA 0.357 54.386 54.000 0.049 0.000 0.835 156 D CB -0.023 40.790 40.800 0.023 0.000 0.966 156 D HN 0.276 nan 8.370 nan 0.000 0.476 157 I N 0.842 121.345 120.570 -0.112 0.000 2.179 157 I HA -0.237 3.933 4.170 -0.000 0.000 0.242 157 I C 2.308 178.342 176.117 -0.139 0.000 1.088 157 I CA 1.037 62.249 61.300 -0.147 0.000 1.357 157 I CB -0.320 37.536 38.000 -0.240 0.000 1.051 157 I HN -0.042 nan 8.210 nan 0.000 0.409 158 T N -0.982 113.463 114.554 -0.182 0.000 2.684 158 T HA -0.293 4.057 4.350 -0.000 0.000 0.267 158 T C 1.889 176.486 174.700 -0.171 0.000 1.036 158 T CA 1.984 63.910 62.100 -0.291 0.000 1.148 158 T CB -0.438 68.081 68.868 -0.583 0.000 0.863 158 T HN 0.448 nan 8.240 nan 0.000 0.436 159 H N 1.687 120.713 119.070 -0.073 0.000 2.353 159 H HA -0.004 4.552 4.556 -0.000 0.000 0.300 159 H C 2.328 177.661 175.328 0.008 0.000 1.090 159 H CA 1.763 57.857 56.048 0.077 0.000 1.327 159 H CB -0.314 29.537 29.762 0.148 0.000 1.383 159 H HN 0.265 nan 8.280 nan 0.000 0.508 160 N N 0.393 119.075 118.700 -0.030 0.000 2.166 160 N HA -0.143 4.597 4.740 -0.000 0.000 0.186 160 N C 1.797 177.239 175.510 -0.114 0.000 1.019 160 N CA 1.331 54.331 53.050 -0.083 0.000 0.856 160 N CB -0.094 38.372 38.487 -0.034 0.000 0.993 160 N HN 0.447 nan 8.380 nan 0.000 0.426 161 L N 0.177 121.332 121.223 -0.114 0.000 2.156 161 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 161 L C 2.072 178.891 176.870 -0.085 0.000 1.095 161 L CA 0.373 55.156 54.840 -0.095 0.000 0.770 161 L CB -0.142 41.846 42.059 -0.120 0.000 0.914 161 L HN 0.125 nan 8.230 nan 0.000 0.439 162 L N -0.979 120.166 121.223 -0.129 0.000 2.095 162 L HA -0.054 4.286 4.340 -0.000 0.000 0.204 162 L C 2.494 179.296 176.870 -0.113 0.000 1.080 162 L CA 1.775 56.547 54.840 -0.113 0.000 0.759 162 L CB -0.990 41.009 42.059 -0.101 0.000 0.914 162 L HN 0.320 nan 8.230 nan 0.000 0.439 163 S N -3.298 112.274 115.700 -0.214 0.000 2.524 163 S HA 0.065 4.535 4.470 -0.000 0.000 0.215 163 S C 1.235 175.774 174.600 -0.101 0.000 0.986 163 S CA 0.341 58.428 58.200 -0.188 0.000 0.911 163 S CB 0.384 63.363 63.200 -0.369 0.000 0.805 163 S HN 0.430 nan 8.310 nan 0.000 0.501 164 D N 0.757 121.110 120.400 -0.078 0.000 2.680 164 D HA 0.114 4.754 4.640 -0.000 0.000 0.295 164 D C 1.661 177.976 176.300 0.025 0.000 1.097 164 D CA 0.799 54.785 54.000 -0.024 0.000 0.952 164 D CB -0.084 40.694 40.800 -0.036 0.000 1.491 164 D HN 0.183 nan 8.370 nan 0.000 0.486 165 T N -0.534 114.033 114.554 0.023 0.000 2.770 165 T HA -0.103 4.247 4.350 -0.000 0.000 0.263 165 T C 2.004 176.823 174.700 0.199 0.000 1.039 165 T CA 0.997 63.158 62.100 0.103 0.000 1.142 165 T CB -0.604 68.291 68.868 0.044 0.000 0.868 165 T HN 0.297 nan 8.240 nan 0.000 0.435 166 C N 1.687 121.065 119.300 0.130 0.000 2.453 166 C HA 0.032 4.492 4.460 -0.000 0.000 0.277 166 C C -0.342 174.757 174.990 0.180 0.000 1.262 166 C CA 0.466 59.593 59.018 0.181 0.000 1.718 166 C CB -1.234 26.591 27.740 0.143 0.000 2.031 166 C HN 0.389 nan 8.230 nan 0.000 0.480 167 P HA -0.149 nan 4.420 nan 0.000 0.216 167 P C 1.589 178.951 177.300 0.104 0.000 1.157 167 P CA 1.743 64.905 63.100 0.104 0.000 0.880 167 P CB -0.227 31.517 31.700 0.074 0.000 0.791 168 R N -2.234 118.355 120.500 0.149 0.000 2.092 168 R HA -0.115 4.225 4.340 -0.000 0.000 0.231 168 R C 2.261 178.657 176.300 0.161 0.000 1.119 168 R CA 1.178 57.389 56.100 0.185 0.000 0.970 168 R CB -0.861 29.605 30.300 0.276 0.000 0.864 168 R HN 0.216 nan 8.270 nan 0.000 0.440 169 F N 1.227 121.148 119.950 -0.049 0.000 2.098 169 F HA -0.092 4.435 4.527 -0.000 0.000 0.294 169 F C 2.075 177.689 175.800 -0.310 0.000 1.107 169 F CA 1.039 58.780 58.000 -0.432 0.000 1.234 169 F CB -0.421 38.252 39.000 -0.546 0.000 1.002 169 F HN -0.126 nan 8.300 nan 0.000 0.472 170 I N -0.124 120.250 120.570 -0.327 0.000 2.226 170 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 170 I C 2.151 178.119 176.117 -0.247 0.000 1.100 170 I CA 1.472 62.569 61.300 -0.340 0.000 1.374 170 I CB -0.257 37.741 38.000 -0.005 0.000 1.057 170 I HN 0.229 nan 8.210 nan 0.000 0.413 171 L N 0.479 121.622 121.223 -0.133 0.000 2.046 171 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 171 L C 2.615 179.406 176.870 -0.131 0.000 1.077 171 L CA 1.621 56.408 54.840 -0.088 0.000 0.747 171 L CB -1.221 40.823 42.059 -0.025 0.000 0.896 171 L HN 0.376 nan 8.230 nan 0.000 0.432 172 G N -0.245 108.449 108.800 -0.176 0.000 2.432 172 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.219 172 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.219 172 G C 1.576 176.339 174.900 -0.229 0.000 1.135 172 G CA 0.607 45.608 45.100 -0.164 0.000 0.767 172 G HN 0.217 nan 8.290 nan 0.000 0.550 173 L N 0.250 121.215 121.223 -0.431 0.000 2.072 173 L HA 0.188 4.528 4.340 -0.000 0.000 0.205 173 L C 2.631 179.396 176.870 -0.176 0.000 1.079 173 L CA 1.255 55.892 54.840 -0.337 0.000 0.752 173 L CB -0.261 41.404 42.059 -0.656 0.000 0.906 173 L HN 0.187 nan 8.230 nan 0.000 0.436 174 L N -0.690 120.421 121.223 -0.187 0.000 2.156 174 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 174 L C 2.146 178.904 176.870 -0.186 0.000 1.095 174 L CA 1.268 56.006 54.840 -0.170 0.000 0.770 174 L CB -0.702 41.295 42.059 -0.102 0.000 0.914 174 L HN 0.359 nan 8.230 nan 0.000 0.439 175 D N 0.436 120.750 120.400 -0.143 0.000 2.077 175 D HA -0.164 4.476 4.640 -0.000 0.000 0.196 175 D C 2.231 178.450 176.300 -0.135 0.000 0.986 175 D CA 1.435 55.366 54.000 -0.115 0.000 0.829 175 D CB 0.056 40.813 40.800 -0.072 0.000 0.983 175 D HN 0.155 nan 8.370 nan 0.000 0.453 176 A N -0.206 122.556 122.820 -0.098 0.000 1.986 176 A HA -0.005 4.315 4.320 -0.000 0.000 0.220 176 A C 2.191 179.643 177.584 -0.219 0.000 1.171 176 A CA 1.925 53.932 52.037 -0.051 0.000 0.640 176 A CB -1.088 17.965 19.000 0.088 0.000 0.811 176 A HN 0.389 nan 8.150 nan 0.000 0.451 177 G N -0.804 107.670 108.800 -0.543 0.000 3.189 177 G HA2 0.065 4.025 3.960 -0.000 0.000 0.225 177 G HA3 0.065 4.025 3.960 -0.000 0.000 0.225 177 G C 1.228 175.570 174.900 -0.929 0.000 1.159 177 G CA 0.642 44.832 45.100 -1.516 0.000 0.763 177 G HN 0.637 nan 8.290 nan 0.000 0.549 178 K N 0.792 120.902 120.400 -0.484 0.000 2.173 178 K HA -0.129 4.191 4.320 -0.000 0.000 0.207 178 K C 2.319 178.776 176.600 -0.237 0.000 1.046 178 K CA 1.646 57.758 56.287 -0.291 0.000 0.929 178 K CB -0.249 32.143 32.500 -0.181 0.000 0.720 178 K HN 0.180 nan 8.250 nan 0.000 0.453 179 A N 0.235 122.914 122.820 -0.236 0.000 1.930 179 A HA -0.120 4.199 4.320 -0.000 0.000 0.215 179 A C 1.925 179.425 177.584 -0.140 0.000 1.176 179 A CA 1.377 53.331 52.037 -0.139 0.000 0.632 179 A CB -0.658 18.291 19.000 -0.085 0.000 0.819 179 A HN 0.624 nan 8.150 nan 0.000 0.445 180 H N 0.182 119.042 119.070 -0.350 0.000 2.307 180 H HA 0.067 4.623 4.556 -0.000 0.000 0.303 180 H C 1.640 176.782 175.328 -0.310 0.000 1.073 180 H CA 1.965 57.800 56.048 -0.356 0.000 1.338 180 H CB -0.208 29.254 29.762 -0.499 0.000 1.389 180 H HN 0.329 nan 8.280 nan 0.000 0.503 181 L N -0.085 120.944 121.223 -0.324 0.000 2.291 181 L HA -0.054 4.286 4.340 -0.000 0.000 0.214 181 L C 1.825 178.708 176.870 0.020 0.000 1.120 181 L CA 0.872 55.630 54.840 -0.138 0.000 0.799 181 L CB -0.203 41.772 42.059 -0.139 0.000 0.925 181 L HN 0.367 nan 8.230 nan 0.000 0.446 182 Q N 0.777 120.549 119.800 -0.047 0.000 2.280 182 Q HA 0.061 4.401 4.340 -0.000 0.000 0.201 182 Q C 0.399 176.423 176.000 0.040 0.000 0.890 182 Q CA -0.191 55.613 55.803 0.002 0.000 0.947 182 Q CB 0.322 29.036 28.738 -0.039 0.000 1.081 182 Q HN 0.520 nan 8.270 nan 0.000 0.502 183 R N 0.511 121.033 120.500 0.036 0.000 2.641 183 R HA 0.143 4.483 4.340 -0.000 0.000 0.269 183 R C -0.380 176.037 176.300 0.196 0.000 1.074 183 R CA 0.017 56.144 56.100 0.044 0.000 1.133 183 R CB 0.647 30.897 30.300 -0.083 0.000 1.029 183 R HN -0.167 nan 8.270 nan 0.000 0.488 184 Q N 1.874 121.771 119.800 0.162 0.000 2.325 184 Q HA 0.375 4.715 4.340 -0.000 0.000 0.270 184 Q C -1.252 174.874 176.000 0.209 0.000 1.020 184 Q CA -0.856 55.084 55.803 0.227 0.000 0.785 184 Q CB 2.525 31.357 28.738 0.156 0.000 1.259 184 Q HN 0.491 nan 8.270 nan 0.000 0.452 185 V N 2.908 122.989 119.914 0.277 0.000 2.444 185 V HA 0.340 4.460 4.120 -0.000 0.000 0.294 185 V C -0.120 176.085 176.094 0.184 0.000 1.022 185 V CA -0.921 61.496 62.300 0.194 0.000 0.850 185 V CB 1.920 33.839 31.823 0.160 0.000 0.992 185 V HN 0.565 nan 8.190 nan 0.000 0.426 186 K N 6.300 126.784 120.400 0.139 0.000 2.298 186 K HA 0.363 4.683 4.320 -0.000 0.000 0.280 186 K C -2.367 174.293 176.600 0.101 0.000 1.032 186 K CA -1.205 55.148 56.287 0.110 0.000 0.958 186 K CB 0.794 33.356 32.500 0.104 0.000 0.978 186 K HN 0.428 nan 8.250 nan 0.000 0.472 187 P HA 0.065 nan 4.420 nan 0.000 0.278 187 P C -1.183 176.206 177.300 0.148 0.000 1.266 187 P CA -0.456 62.736 63.100 0.154 0.000 0.807 187 P CB 0.803 32.574 31.700 0.117 0.000 1.094 188 E N 0.120 120.447 120.200 0.212 0.000 2.281 188 E HA 0.749 5.099 4.350 -0.000 0.000 0.262 188 E C -1.483 175.289 176.600 0.288 0.000 0.933 188 E CA -1.328 55.207 56.400 0.225 0.000 0.809 188 E CB 1.960 31.802 29.700 0.237 0.000 1.242 188 E HN 0.466 nan 8.360 nan 0.000 0.418 189 A N 1.384 124.376 122.820 0.286 0.000 2.556 189 A HA 0.764 5.084 4.320 -0.000 0.000 0.294 189 A C -1.930 175.917 177.584 0.438 0.000 1.091 189 A CA -0.757 51.436 52.037 0.259 0.000 0.704 189 A CB 0.865 19.887 19.000 0.036 0.000 1.300 189 A HN 0.829 nan 8.150 nan 0.000 0.406 190 W N 0.072 121.446 121.300 0.123 0.000 3.074 190 W HA 0.726 5.386 4.660 -0.000 0.000 0.332 190 W C -2.425 174.237 176.519 0.239 0.000 1.253 190 W CA -0.972 56.456 57.345 0.140 0.000 1.180 190 W CB 0.776 30.301 29.460 0.108 0.000 1.445 190 W HN 0.560 nan 8.180 nan 0.000 0.573 191 L N 3.648 125.124 121.223 0.421 0.000 2.334 191 L HA 0.814 5.154 4.340 -0.000 0.000 0.276 191 L C 0.287 177.457 176.870 0.500 0.000 1.014 191 L CA -0.822 54.268 54.840 0.416 0.000 0.815 191 L CB 1.746 44.058 42.059 0.421 0.000 1.268 191 L HN 0.735 nan 8.230 nan 0.000 0.428 192 S N -0.435 115.592 115.700 0.546 0.000 2.705 192 S HA 0.536 5.006 4.470 -0.000 0.000 0.280 192 S C -0.823 174.058 174.600 0.469 0.000 1.174 192 S CA -1.025 57.473 58.200 0.497 0.000 0.823 192 S CB 1.645 65.188 63.200 0.571 0.000 1.162 192 S HN 0.528 nan 8.310 nan 0.000 0.487 193 H N -0.409 118.940 119.070 0.464 0.000 2.547 193 H HA 0.569 5.125 4.556 -0.000 0.000 0.362 193 H C 0.724 176.189 175.328 0.229 0.000 1.181 193 H CA 0.199 56.466 56.048 0.364 0.000 1.376 193 H CB 1.083 31.029 29.762 0.307 0.000 1.488 193 H HN 0.918 nan 8.280 nan 0.000 0.583 194 G N 0.727 109.670 108.800 0.239 0.000 2.932 194 G HA2 0.367 4.327 3.960 -0.000 0.000 0.283 194 G HA3 0.367 4.327 3.960 -0.000 0.000 0.283 194 G C -2.613 172.360 174.900 0.122 0.000 1.336 194 G CA -1.463 43.724 45.100 0.144 0.000 1.056 194 G HN 0.333 nan 8.290 nan 0.000 0.522 195 P HA 0.221 nan 4.420 nan 0.000 0.268 195 P C -0.032 177.292 177.300 0.039 0.000 1.204 195 P CA -0.154 62.981 63.100 0.060 0.000 0.768 195 P CB 1.187 32.913 31.700 0.044 0.000 0.842 196 S N 3.430 119.156 115.700 0.043 0.000 2.516 196 S HA 0.161 4.630 4.470 -0.000 0.000 0.282 196 S C -1.238 173.372 174.600 0.017 0.000 1.286 196 S CA -1.029 57.193 58.200 0.037 0.000 1.066 196 S CB -0.310 62.917 63.200 0.046 0.000 0.884 196 S HN 0.258 nan 8.310 nan 0.000 0.491 197 P HA 0.203 nan 4.420 nan 0.000 0.228 197 P C 0.515 177.798 177.300 -0.028 0.000 1.151 197 P CA 0.755 63.832 63.100 -0.038 0.000 0.770 197 P CB -0.206 31.437 31.700 -0.095 0.000 0.786 198 G N -1.624 107.192 108.800 0.027 0.000 2.359 198 G HA2 0.091 4.051 3.960 -0.000 0.000 0.314 198 G HA3 0.091 4.051 3.960 -0.000 0.000 0.314 198 G C -3.238 171.728 174.900 0.109 0.000 1.364 198 G CA -1.055 44.072 45.100 0.045 0.000 0.978 198 G HN -0.308 nan 8.290 nan 0.000 0.615 199 P HA 0.267 nan 4.420 nan 0.000 0.259 199 P C 1.151 178.510 177.300 0.098 0.000 1.163 199 P CA 2.046 65.191 63.100 0.075 0.000 0.760 199 P CB 0.364 32.095 31.700 0.052 0.000 0.762 200 G N 1.590 110.389 108.800 -0.002 0.000 2.148 200 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.254 200 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.254 200 G C -0.163 174.500 174.900 -0.395 0.000 0.981 200 G CA 0.186 45.187 45.100 -0.164 0.000 0.670 200 G HN 0.760 nan 8.290 nan 0.000 0.528 201 H N -1.508 117.545 119.070 -0.027 0.000 2.928 201 H HA 0.796 5.352 4.556 -0.000 0.000 0.371 201 H C 0.100 175.403 175.328 -0.042 0.000 1.186 201 H CA -0.808 55.211 56.048 -0.049 0.000 1.134 201 H CB 1.670 31.396 29.762 -0.060 0.000 1.824 201 H HN 0.195 nan 8.280 nan 0.000 0.554 202 L N 0.789 122.041 121.223 0.049 0.000 2.309 202 L HA 0.497 4.837 4.340 -0.000 0.000 0.261 202 L C -0.673 176.143 176.870 -0.091 0.000 1.021 202 L CA -0.900 53.940 54.840 0.000 0.000 0.823 202 L CB 2.304 44.349 42.059 -0.025 0.000 1.366 202 L HN 0.449 nan 8.230 nan 0.000 0.423 203 Q N 1.564 121.314 119.800 -0.083 0.000 2.333 203 Q HA 0.511 4.851 4.340 -0.000 0.000 0.268 203 Q C -1.716 174.128 176.000 -0.260 0.000 1.007 203 Q CA -0.859 54.836 55.803 -0.180 0.000 0.810 203 Q CB 1.890 30.570 28.738 -0.096 0.000 1.264 203 Q HN 0.367 nan 8.270 nan 0.000 0.452 204 L N 3.612 124.501 121.223 -0.557 0.000 2.307 204 L HA 0.518 4.858 4.340 -0.000 0.000 0.282 204 L C -0.715 175.950 176.870 -0.341 0.000 1.051 204 L CA -0.440 53.946 54.840 -0.756 0.000 0.804 204 L CB 1.851 42.947 42.059 -1.606 0.000 1.197 204 L HN 0.390 nan 8.230 nan 0.000 0.431 205 V N 1.591 121.549 119.914 0.073 0.000 2.577 205 V HA 0.349 4.469 4.120 -0.000 0.000 0.303 205 V C -0.663 175.562 176.094 0.220 0.000 1.042 205 V CA -0.718 61.652 62.300 0.116 0.000 0.872 205 V CB 1.898 33.692 31.823 -0.049 0.000 0.998 205 V HN 0.866 nan 8.190 nan 0.000 0.423 206 c N 6.271 124.923 118.600 0.087 0.000 2.264 206 c HA 0.548 5.118 4.570 -0.000 0.000 0.324 206 c C 0.168 173.969 174.090 -0.481 0.000 1.267 206 c CA -0.364 55.838 56.329 -0.212 0.000 1.618 206 c CB -0.783 41.424 42.510 -0.505 0.000 2.278 206 c HN 0.920 nan 8.230 nan 0.000 0.499 207 H N 4.295 123.007 119.070 -0.596 0.000 2.527 207 H HA 0.471 5.027 4.556 -0.000 0.000 0.321 207 H C -0.547 174.372 175.328 -0.682 0.000 1.087 207 H CA -0.245 55.270 56.048 -0.889 0.000 1.337 207 H CB 1.516 30.220 29.762 -1.763 0.000 1.440 207 H HN 0.486 nan 8.280 nan 0.000 0.490 208 V N 2.663 122.338 119.914 -0.398 0.000 2.443 208 V HA 0.214 4.334 4.120 -0.000 0.000 0.293 208 V C 0.056 176.264 176.094 0.191 0.000 1.021 208 V CA -0.538 61.703 62.300 -0.098 0.000 0.848 208 V CB 1.526 33.245 31.823 -0.173 0.000 0.998 208 V HN 0.707 nan 8.190 nan 0.000 0.424 209 S N 2.963 118.897 115.700 0.389 0.000 2.536 209 S HA 0.741 5.211 4.470 -0.000 0.000 0.287 209 S C 0.609 175.455 174.600 0.410 0.000 1.101 209 S CA 0.483 59.003 58.200 0.532 0.000 0.950 209 S CB 1.632 65.276 63.200 0.740 0.000 1.056 209 S HN 2.063 nan 8.310 nan 0.000 0.481 210 G N 2.726 111.680 108.800 0.257 0.000 2.160 210 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 210 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 210 G C -0.249 174.744 174.900 0.156 0.000 1.022 210 G CA 0.525 45.715 45.100 0.150 0.000 0.741 210 G HN 1.171 nan 8.290 nan 0.000 0.508 211 F N -1.042 118.970 119.950 0.104 0.000 2.425 211 F HA 0.872 5.399 4.527 -0.000 0.000 0.331 211 F C -0.277 175.683 175.800 0.267 0.000 1.085 211 F CA -2.833 55.162 58.000 -0.008 0.000 1.028 211 F CB 1.192 39.972 39.000 -0.365 0.000 1.177 211 F HN 0.195 nan 8.300 nan 0.000 0.487 212 Y N 3.324 123.797 120.300 0.288 0.000 2.442 212 Y HA 0.514 5.064 4.550 -0.000 0.000 0.330 212 Y C -2.945 173.229 175.900 0.457 0.000 1.100 212 Y CA -2.482 55.834 58.100 0.361 0.000 1.034 212 Y CB 2.315 40.856 38.460 0.135 0.000 1.285 212 Y HN 0.497 nan 8.280 nan 0.000 0.440 213 P HA 0.199 nan 4.420 nan 0.000 0.297 213 P C 0.073 177.446 177.300 0.122 0.000 1.303 213 P CA -0.123 62.626 63.100 -0.586 0.000 0.753 213 P CB 1.213 32.603 31.700 -0.518 0.000 1.281 214 K N -0.513 119.848 120.400 -0.064 0.000 2.057 214 K HA -0.012 4.308 4.320 -0.000 0.000 0.206 214 K C -1.203 175.452 176.600 0.091 0.000 1.050 214 K CA 0.898 57.121 56.287 -0.106 0.000 0.935 214 K CB -1.697 30.510 32.500 -0.488 0.000 0.715 214 K HN 0.458 nan 8.250 nan 0.000 0.439 215 P HA -0.077 nan 4.420 nan 0.000 0.260 215 P C -1.083 176.229 177.300 0.020 0.000 1.185 215 P CA 0.406 63.494 63.100 -0.020 0.000 0.763 215 P CB 1.042 32.693 31.700 -0.082 0.000 0.776 216 V N 4.942 124.849 119.914 -0.012 0.000 3.147 216 V HA 0.734 4.854 4.120 -0.000 0.000 0.306 216 V C -2.124 173.974 176.094 0.006 0.000 1.209 216 V CA -0.832 61.432 62.300 -0.060 0.000 1.023 216 V CB 2.297 33.844 31.823 -0.460 0.000 1.059 216 V HN 0.598 nan 8.190 nan 0.000 0.435 217 W N 4.545 125.735 121.300 -0.184 0.000 2.781 217 W HA 0.762 5.422 4.660 -0.000 0.000 0.333 217 W C -1.917 174.489 176.519 -0.188 0.000 1.047 217 W CA -0.620 56.630 57.345 -0.158 0.000 1.236 217 W CB 1.827 31.213 29.460 -0.123 0.000 1.394 217 W HN 0.574 nan 8.180 nan 0.000 0.466 218 V N 8.997 128.587 119.914 -0.540 0.000 2.668 218 V HA 0.730 4.850 4.120 -0.000 0.000 0.304 218 V C -1.618 173.947 176.094 -0.883 0.000 1.071 218 V CA -0.630 61.328 62.300 -0.571 0.000 0.894 218 V CB 1.867 33.446 31.823 -0.407 0.000 1.008 218 V HN 0.624 nan 8.190 nan 0.000 0.425 219 M N 6.647 125.731 119.600 -0.859 0.000 2.433 219 M HA 0.600 5.080 4.480 -0.000 0.000 0.290 219 M C -1.711 174.345 176.300 -0.407 0.000 1.173 219 M CA -0.217 54.688 55.300 -0.658 0.000 0.905 219 M CB 2.408 34.533 32.600 -0.791 0.000 1.692 219 M HN 0.681 nan 8.290 nan 0.000 0.462 220 W N 5.588 126.744 121.300 -0.240 0.000 2.238 220 W HA 0.574 5.234 4.660 -0.000 0.000 0.321 220 W C -0.503 175.951 176.519 -0.109 0.000 1.293 220 W CA -0.235 57.011 57.345 -0.166 0.000 1.204 220 W CB 0.795 30.148 29.460 -0.178 0.000 1.167 220 W HN 0.321 nan 8.180 nan 0.000 0.553 221 M N 3.119 122.820 119.600 0.168 0.000 2.572 221 M HA 0.374 4.854 4.480 -0.000 0.000 0.299 221 M C -0.722 175.657 176.300 0.131 0.000 1.205 221 M CA -1.146 54.223 55.300 0.116 0.000 0.876 221 M CB 2.381 35.029 32.600 0.079 0.000 1.728 221 M HN 0.434 nan 8.290 nan 0.000 0.458 222 R N 0.751 121.313 120.500 0.102 0.000 2.335 222 R HA 0.527 4.867 4.340 -0.000 0.000 0.302 222 R C 0.571 176.928 176.300 0.095 0.000 1.147 222 R CA 0.776 56.935 56.100 0.098 0.000 1.111 222 R CB 0.252 30.593 30.300 0.067 0.000 1.122 222 R HN 1.006 nan 8.270 nan 0.000 0.557 223 G N 2.928 111.798 108.800 0.118 0.000 2.574 223 G HA2 -0.345 3.615 3.960 -0.000 0.000 0.301 223 G HA3 -0.345 3.615 3.960 -0.000 0.000 0.301 223 G C 0.403 175.358 174.900 0.091 0.000 1.166 223 G CA 0.287 45.453 45.100 0.110 0.000 0.971 223 G HN 0.590 nan 8.290 nan 0.000 0.542 224 E N 1.523 121.767 120.200 0.072 0.000 2.479 224 E HA 0.070 4.420 4.350 -0.000 0.000 0.193 224 E C 1.398 178.039 176.600 0.067 0.000 1.049 224 E CA 0.332 56.770 56.400 0.062 0.000 0.870 224 E CB 0.363 30.090 29.700 0.044 0.000 0.944 224 E HN 0.607 nan 8.360 nan 0.000 0.492 225 Q N 1.786 121.626 119.800 0.067 0.000 2.349 225 Q HA 0.093 4.433 4.340 -0.000 0.000 0.254 225 Q C -0.715 175.329 176.000 0.073 0.000 0.980 225 Q CA -0.129 55.711 55.803 0.062 0.000 0.924 225 Q CB 0.563 29.330 28.738 0.047 0.000 1.209 225 Q HN 0.014 nan 8.270 nan 0.000 0.445 226 E N 2.818 123.067 120.200 0.083 0.000 2.414 226 E HA -0.021 4.329 4.350 -0.000 0.000 0.263 226 E C -0.618 176.009 176.600 0.045 0.000 1.000 226 E CA 0.039 56.488 56.400 0.081 0.000 0.914 226 E CB 0.666 30.428 29.700 0.103 0.000 0.948 226 E HN 0.427 nan 8.360 nan 0.000 0.444 227 Q N 2.627 122.451 119.800 0.040 0.000 2.377 227 Q HA 0.039 4.379 4.340 -0.000 0.000 0.249 227 Q C 0.203 176.196 176.000 -0.012 0.000 1.005 227 Q CA 0.200 56.014 55.803 0.018 0.000 0.912 227 Q CB 1.156 29.916 28.738 0.037 0.000 1.223 227 Q HN 0.572 nan 8.270 nan 0.000 0.459 228 Q N 0.908 120.695 119.800 -0.022 0.000 2.488 228 Q HA -0.018 4.322 4.340 -0.000 0.000 0.211 228 Q C 1.292 177.261 176.000 -0.052 0.000 0.967 228 Q CA 0.777 56.559 55.803 -0.035 0.000 0.926 228 Q CB 0.316 29.039 28.738 -0.025 0.000 0.992 228 Q HN 0.763 nan 8.270 nan 0.000 0.506 229 G N 0.163 108.925 108.800 -0.064 0.000 2.920 229 G HA2 -0.051 3.909 3.960 -0.000 0.000 0.208 229 G HA3 -0.051 3.909 3.960 -0.000 0.000 0.208 229 G C 0.315 175.158 174.900 -0.095 0.000 1.159 229 G CA -0.141 44.907 45.100 -0.087 0.000 0.784 229 G HN 0.107 nan 8.290 nan 0.000 0.535 230 T N 0.966 115.479 114.554 -0.067 0.000 2.829 230 T HA 0.193 4.543 4.350 -0.000 0.000 0.293 230 T C -0.009 174.649 174.700 -0.072 0.000 0.970 230 T CA 0.492 62.571 62.100 -0.036 0.000 1.168 230 T CB 0.993 69.846 68.868 -0.025 0.000 0.911 230 T HN 0.342 nan 8.240 nan 0.000 0.535 231 Q N 3.567 123.326 119.800 -0.068 0.000 2.341 231 Q HA 0.298 4.638 4.340 -0.000 0.000 0.268 231 Q C -0.405 175.545 176.000 -0.084 0.000 1.013 231 Q CA -0.790 54.966 55.803 -0.079 0.000 0.798 231 Q CB 0.831 29.523 28.738 -0.077 0.000 1.253 231 Q HN 0.515 nan 8.270 nan 0.000 0.457 232 R N 2.121 122.560 120.500 -0.101 0.000 2.340 232 R HA 0.304 4.644 4.340 -0.000 0.000 0.300 232 R C 0.304 176.556 176.300 -0.081 0.000 1.069 232 R CA 0.150 56.183 56.100 -0.112 0.000 0.984 232 R CB 1.058 31.283 30.300 -0.125 0.000 1.003 232 R HN 0.783 nan 8.270 nan 0.000 0.459 233 G N 1.630 110.384 108.800 -0.077 0.000 2.535 233 G HA2 0.035 3.995 3.960 -0.000 0.000 0.282 233 G HA3 0.035 3.995 3.960 -0.000 0.000 0.282 233 G C -0.425 174.464 174.900 -0.018 0.000 1.350 233 G CA -0.558 44.520 45.100 -0.037 0.000 1.039 233 G HN 0.509 nan 8.290 nan 0.000 0.509 234 D N -0.419 119.993 120.400 0.020 0.000 2.372 234 D HA 0.136 4.776 4.640 -0.000 0.000 0.243 234 D C 0.414 176.756 176.300 0.071 0.000 1.121 234 D CA 0.344 54.366 54.000 0.036 0.000 0.898 234 D CB 1.626 42.462 40.800 0.059 0.000 1.202 234 D HN 0.092 nan 8.370 nan 0.000 0.428 235 I N 2.078 122.680 120.570 0.055 0.000 2.452 235 I HA 0.088 4.258 4.170 -0.000 0.000 0.287 235 I C 0.130 176.384 176.117 0.229 0.000 1.079 235 I CA -0.092 61.273 61.300 0.108 0.000 1.387 235 I CB 0.263 38.225 38.000 -0.064 0.000 1.404 235 I HN 0.022 nan 8.210 nan 0.000 0.522 236 L N 8.700 130.160 121.223 0.394 0.000 2.346 236 L HA 0.600 4.940 4.340 -0.000 0.000 0.274 236 L C -2.353 174.822 176.870 0.509 0.000 1.007 236 L CA -1.897 53.199 54.840 0.426 0.000 0.818 236 L CB 2.081 44.367 42.059 0.379 0.000 1.284 236 L HN 0.354 nan 8.230 nan 0.000 0.424 237 P HA 0.322 nan 4.420 nan 0.000 0.282 237 P C -1.074 176.208 177.300 -0.030 0.000 1.259 237 P CA -0.462 62.652 63.100 0.024 0.000 0.826 237 P CB 1.859 33.552 31.700 -0.011 0.000 1.064 238 S N -0.237 115.363 115.700 -0.167 0.000 2.638 238 S HA 0.511 4.981 4.470 -0.000 0.000 0.302 238 S C 1.302 175.837 174.600 -0.109 0.000 1.096 238 S CA -0.204 57.937 58.200 -0.099 0.000 0.953 238 S CB 1.555 64.712 63.200 -0.072 0.000 1.107 238 S HN 0.514 nan 8.310 nan 0.000 0.503 239 A N 1.294 124.079 122.820 -0.059 0.000 1.972 239 A HA -0.140 4.180 4.320 -0.000 0.000 0.219 239 A C 1.458 179.017 177.584 -0.042 0.000 1.169 239 A CA 2.013 54.025 52.037 -0.043 0.000 0.635 239 A CB -0.740 18.241 19.000 -0.030 0.000 0.810 239 A HN 0.860 nan 8.150 nan 0.000 0.446 240 D N -2.172 118.199 120.400 -0.048 0.000 2.363 240 D HA 0.266 4.906 4.640 -0.000 0.000 0.226 240 D C 1.151 177.428 176.300 -0.038 0.000 1.020 240 D CA 0.965 54.949 54.000 -0.026 0.000 0.892 240 D CB -0.572 40.218 40.800 -0.017 0.000 0.900 240 D HN 0.783 nan 8.370 nan 0.000 0.531 241 G N -0.352 108.379 108.800 -0.114 0.000 2.176 241 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.232 241 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.232 241 G C 0.531 175.205 174.900 -0.376 0.000 0.986 241 G CA 0.485 45.474 45.100 -0.184 0.000 0.643 241 G HN 0.786 nan 8.290 nan 0.000 0.522 242 T N -2.496 111.850 114.554 -0.347 0.000 2.849 242 T HA 0.671 5.021 4.350 -0.000 0.000 0.276 242 T C 0.079 174.387 174.700 -0.653 0.000 0.971 242 T CA -0.396 61.483 62.100 -0.368 0.000 0.949 242 T CB 1.676 70.467 68.868 -0.128 0.000 1.093 242 T HN 0.465 nan 8.240 nan 0.000 0.545 243 W N -0.871 120.170 121.300 -0.432 0.000 2.820 243 W HA 0.656 5.316 4.660 -0.000 0.000 0.350 243 W C -1.136 175.075 176.519 -0.514 0.000 1.116 243 W CA -1.119 55.881 57.345 -0.574 0.000 1.146 243 W CB 1.479 30.386 29.460 -0.923 0.000 1.433 243 W HN 0.815 nan 8.180 nan 0.000 0.561 244 Y N 2.131 122.474 120.300 0.071 0.000 2.492 244 Y HA 0.727 5.277 4.550 -0.000 0.000 0.346 244 Y C -1.880 174.208 175.900 0.314 0.000 0.997 244 Y CA -1.402 56.837 58.100 0.232 0.000 1.025 244 Y CB 1.461 40.033 38.460 0.186 0.000 1.263 244 Y HN 0.380 nan 8.280 nan 0.000 0.454 245 L N 5.429 126.466 121.223 -0.310 0.000 2.505 245 L HA 0.642 4.982 4.340 -0.000 0.000 0.259 245 L C -1.810 174.696 176.870 -0.607 0.000 0.952 245 L CA -0.581 54.084 54.840 -0.290 0.000 0.840 245 L CB 2.307 44.352 42.059 -0.022 0.000 1.358 245 L HN 0.771 nan 8.230 nan 0.000 0.409 246 R N 2.913 123.145 120.500 -0.445 0.000 2.514 246 R HA 0.919 5.259 4.340 -0.000 0.000 0.301 246 R C -1.131 175.010 176.300 -0.265 0.000 0.962 246 R CA -0.601 55.243 56.100 -0.426 0.000 0.882 246 R CB 1.997 32.115 30.300 -0.302 0.000 1.143 246 R HN 0.774 nan 8.270 nan 0.000 0.452 247 A N 1.747 124.427 122.820 -0.233 0.000 2.332 247 A HA 0.471 4.791 4.320 -0.000 0.000 0.300 247 A C -0.296 177.351 177.584 0.104 0.000 1.153 247 A CA -0.694 51.281 52.037 -0.104 0.000 0.764 247 A CB 1.158 20.051 19.000 -0.178 0.000 1.174 247 A HN 0.733 nan 8.150 nan 0.000 0.467 248 T N -0.405 114.169 114.554 0.034 0.000 2.952 248 T HA 0.791 5.141 4.350 -0.000 0.000 0.286 248 T C -0.661 173.918 174.700 -0.202 0.000 1.024 248 T CA -0.730 61.342 62.100 -0.047 0.000 1.029 248 T CB 1.423 70.229 68.868 -0.103 0.000 1.094 248 T HN 1.204 nan 8.240 nan 0.000 0.515 249 L N 0.350 121.287 121.223 -0.477 0.000 2.543 249 L HA 0.492 4.832 4.340 -0.000 0.000 0.265 249 L C -1.163 175.413 176.870 -0.489 0.000 0.945 249 L CA -0.357 54.143 54.840 -0.567 0.000 0.869 249 L CB 2.152 43.602 42.059 -1.015 0.000 1.294 249 L HN 0.865 nan 8.230 nan 0.000 0.405 250 E N 3.816 123.824 120.200 -0.319 0.000 2.191 250 E HA 0.735 5.085 4.350 -0.000 0.000 0.278 250 E C -1.137 175.339 176.600 -0.207 0.000 0.972 250 E CA -0.677 55.578 56.400 -0.241 0.000 0.804 250 E CB 2.373 31.968 29.700 -0.175 0.000 1.110 250 E HN 0.500 nan 8.360 nan 0.000 0.394 251 V N -1.273 118.551 119.914 -0.150 0.000 3.087 251 V HA 0.774 4.894 4.120 -0.000 0.000 0.306 251 V C -0.382 175.733 176.094 0.034 0.000 1.187 251 V CA -1.257 60.990 62.300 -0.088 0.000 0.999 251 V CB 1.401 33.087 31.823 -0.228 0.000 1.049 251 V HN 0.758 nan 8.190 nan 0.000 0.431 252 A N 1.861 124.687 122.820 0.009 0.000 2.483 252 A HA 0.718 5.038 4.320 -0.000 0.000 0.238 252 A C 1.646 179.108 177.584 -0.204 0.000 1.070 252 A CA 0.381 52.256 52.037 -0.269 0.000 0.770 252 A CB 0.497 19.352 19.000 -0.241 0.000 1.008 252 A HN 2.319 nan 8.150 nan 0.000 0.497 253 A N 2.346 125.033 122.820 -0.221 0.000 1.883 253 A HA 0.014 4.334 4.320 -0.000 0.000 0.217 253 A C 2.143 179.669 177.584 -0.098 0.000 1.186 253 A CA 2.191 54.161 52.037 -0.112 0.000 0.624 253 A CB -1.261 17.692 19.000 -0.079 0.000 0.822 253 A HN 1.598 nan 8.150 nan 0.000 0.444 254 G N -1.136 107.597 108.800 -0.112 0.000 2.708 254 G HA2 0.008 3.968 3.960 -0.000 0.000 0.210 254 G HA3 0.008 3.968 3.960 -0.000 0.000 0.210 254 G C 0.900 175.734 174.900 -0.110 0.000 1.141 254 G CA 0.730 45.770 45.100 -0.099 0.000 0.788 254 G HN 0.682 nan 8.290 nan 0.000 0.531 255 E N -0.498 119.631 120.200 -0.119 0.000 2.624 255 E HA 0.314 4.664 4.350 -0.000 0.000 0.210 255 E C 1.976 178.494 176.600 -0.137 0.000 0.997 255 E CA -0.021 56.312 56.400 -0.112 0.000 0.999 255 E CB 0.830 30.474 29.700 -0.093 0.000 1.040 255 E HN 0.305 nan 8.360 nan 0.000 0.469 256 A N 1.237 123.964 122.820 -0.155 0.000 2.067 256 A HA 0.223 4.543 4.320 -0.000 0.000 0.217 256 A C 1.458 179.014 177.584 -0.046 0.000 1.156 256 A CA 0.495 52.425 52.037 -0.179 0.000 0.683 256 A CB -0.038 18.885 19.000 -0.128 0.000 0.808 256 A HN 0.250 nan 8.150 nan 0.000 0.455 257 A N -0.151 122.592 122.820 -0.128 0.000 2.483 257 A HA 0.397 4.717 4.320 -0.000 0.000 0.238 257 A C 0.554 178.180 177.584 0.071 0.000 1.070 257 A CA 0.460 52.445 52.037 -0.087 0.000 0.770 257 A CB -0.038 18.793 19.000 -0.282 0.000 1.008 257 A HN 0.517 nan 8.150 nan 0.000 0.497 258 D N -1.267 119.246 120.400 0.189 0.000 3.077 258 D HA -0.149 4.490 4.640 -0.000 0.000 0.212 258 D C -0.232 176.200 176.300 0.219 0.000 1.125 258 D CA 1.310 55.431 54.000 0.201 0.000 0.970 258 D CB -1.902 38.978 40.800 0.134 0.000 1.110 258 D HN 0.515 nan 8.370 nan 0.000 0.419 259 L N 0.546 121.908 121.223 0.232 0.000 2.375 259 L HA 0.457 4.797 4.340 -0.000 0.000 0.271 259 L C 1.000 178.080 176.870 0.350 0.000 1.107 259 L CA -0.003 54.987 54.840 0.250 0.000 0.806 259 L CB 1.356 43.496 42.059 0.135 0.000 1.146 259 L HN 0.115 nan 8.230 nan 0.000 0.447 260 S N 0.940 116.798 115.700 0.263 0.000 2.618 260 S HA 0.493 4.963 4.470 -0.000 0.000 0.277 260 S C -1.121 173.325 174.600 -0.257 0.000 1.138 260 S CA -0.909 57.271 58.200 -0.033 0.000 0.844 260 S CB 1.784 64.791 63.200 -0.323 0.000 1.127 260 S HN 0.637 nan 8.310 nan 0.000 0.474 261 c N 1.663 119.903 118.600 -0.600 0.000 2.322 261 c HA 0.791 5.360 4.570 -0.000 0.000 0.324 261 c C -0.091 173.728 174.090 -0.450 0.000 1.284 261 c CA -0.378 55.459 56.329 -0.819 0.000 1.606 261 c CB 0.287 42.114 42.510 -1.139 0.000 2.251 261 c HN 1.013 nan 8.230 nan 0.000 0.502 262 R N 4.549 124.871 120.500 -0.297 0.000 2.437 262 R HA 0.760 5.100 4.340 -0.000 0.000 0.310 262 R C -1.623 174.691 176.300 0.023 0.000 0.955 262 R CA -0.366 55.694 56.100 -0.068 0.000 0.851 262 R CB 1.449 31.821 30.300 0.121 0.000 1.161 262 R HN 0.648 nan 8.270 nan 0.000 0.446 263 V N 4.705 124.629 119.914 0.016 0.000 2.448 263 V HA 0.415 4.535 4.120 -0.000 0.000 0.295 263 V C -0.546 175.605 176.094 0.095 0.000 1.025 263 V CA -0.829 61.492 62.300 0.034 0.000 0.859 263 V CB 1.754 33.531 31.823 -0.076 0.000 0.988 263 V HN 0.731 nan 8.190 nan 0.000 0.431 264 K N 4.017 124.521 120.400 0.173 0.000 2.323 264 K HA 0.613 4.933 4.320 -0.000 0.000 0.259 264 K C -0.982 175.673 176.600 0.093 0.000 0.947 264 K CA -0.706 55.617 56.287 0.061 0.000 0.819 264 K CB 1.888 34.330 32.500 -0.096 0.000 1.109 264 K HN 0.788 nan 8.250 nan 0.000 0.429 265 H N 0.574 119.615 119.070 -0.048 0.000 2.961 265 H HA 0.065 4.621 4.556 -0.000 0.000 0.371 265 H C 0.594 175.909 175.328 -0.022 0.000 1.190 265 H CA -0.264 55.756 56.048 -0.047 0.000 1.138 265 H CB 2.125 31.859 29.762 -0.047 0.000 1.816 265 H HN 0.696 nan 8.280 nan 0.000 0.551 266 S N 1.655 117.060 115.700 -0.491 0.000 2.402 266 S HA -0.235 4.235 4.470 -0.000 0.000 0.233 266 S C 1.850 176.418 174.600 -0.053 0.000 1.030 266 S CA 1.677 59.715 58.200 -0.271 0.000 1.003 266 S CB -0.445 62.546 63.200 -0.349 0.000 0.813 266 S HN 0.583 nan 8.310 nan 0.000 0.477 267 S N 1.502 117.294 115.700 0.153 0.000 2.522 267 S HA 0.222 4.692 4.470 -0.000 0.000 0.227 267 S C 1.566 176.256 174.600 0.151 0.000 0.986 267 S CA 0.198 58.533 58.200 0.224 0.000 0.929 267 S CB -0.683 62.745 63.200 0.381 0.000 0.769 267 S HN 0.543 nan 8.310 nan 0.000 0.529 268 L N 0.750 122.052 121.223 0.132 0.000 2.554 268 L HA 0.239 4.579 4.340 -0.000 0.000 0.226 268 L C 0.415 177.311 176.870 0.044 0.000 1.137 268 L CA 0.241 55.132 54.840 0.085 0.000 0.863 268 L CB -0.779 41.327 42.059 0.078 0.000 0.985 268 L HN 0.287 nan 8.230 nan 0.000 0.451 269 E N -0.086 120.131 120.200 0.028 0.000 2.476 269 E HA -0.282 4.068 4.350 -0.000 0.000 0.251 269 E C 1.139 177.738 176.600 -0.003 0.000 1.130 269 E CA 0.230 56.635 56.400 0.009 0.000 0.736 269 E CB -1.627 28.083 29.700 0.017 0.000 1.298 269 E HN 0.668 nan 8.360 nan 0.000 0.400 270 G N -0.562 108.230 108.800 -0.014 0.000 2.199 270 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.254 270 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.254 270 G C 0.091 174.979 174.900 -0.020 0.000 0.982 270 G CA 0.277 45.360 45.100 -0.029 0.000 0.632 270 G HN 0.216 nan 8.290 nan 0.000 0.529 271 Q N 1.998 121.797 119.800 -0.001 0.000 2.503 271 Q HA 0.334 4.674 4.340 -0.000 0.000 0.227 271 Q C -0.538 175.469 176.000 0.011 0.000 1.109 271 Q CA -0.285 55.523 55.803 0.008 0.000 0.922 271 Q CB 0.852 29.602 28.738 0.020 0.000 1.249 271 Q HN 0.438 nan 8.270 nan 0.000 0.530 272 D N 1.645 122.043 120.400 -0.004 0.000 2.423 272 D HA 0.095 4.735 4.640 -0.000 0.000 0.238 272 D C 0.408 176.712 176.300 0.006 0.000 1.142 272 D CA 0.172 54.169 54.000 -0.005 0.000 0.884 272 D CB 1.098 41.883 40.800 -0.025 0.000 1.199 272 D HN 0.371 nan 8.370 nan 0.000 0.438 273 I N 1.569 122.140 120.570 0.002 0.000 2.396 273 I HA 0.074 4.244 4.170 -0.000 0.000 0.289 273 I C -0.238 175.846 176.117 -0.054 0.000 1.056 273 I CA -0.303 60.992 61.300 -0.008 0.000 1.365 273 I CB 0.644 38.639 38.000 -0.007 0.000 1.407 273 I HN -0.102 nan 8.210 nan 0.000 0.509 274 V N 7.797 127.673 119.914 -0.063 0.000 2.444 274 V HA 0.430 4.550 4.120 -0.000 0.000 0.294 274 V C -0.389 175.554 176.094 -0.252 0.000 1.022 274 V CA -0.649 61.537 62.300 -0.189 0.000 0.850 274 V CB 1.749 33.473 31.823 -0.166 0.000 0.992 274 V HN 0.343 nan 8.190 nan 0.000 0.426 275 L N 5.015 126.008 121.223 -0.383 0.000 2.365 275 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 275 L C -0.805 175.786 176.870 -0.466 0.000 1.000 275 L CA -0.828 53.854 54.840 -0.264 0.000 0.819 275 L CB 1.658 43.647 42.059 -0.116 0.000 1.284 275 L HN 0.514 nan 8.230 nan 0.000 0.418 276 Y N 1.283 121.570 120.300 -0.022 0.000 2.341 276 Y HA 0.263 4.812 4.550 -0.000 0.000 0.337 276 Y C -0.111 175.645 175.900 -0.241 0.000 1.014 276 Y CA -0.467 57.587 58.100 -0.078 0.000 1.111 276 Y CB 1.573 39.985 38.460 -0.081 0.000 1.194 276 Y HN 0.540 nan 8.280 nan 0.000 0.462 277 W N 5.802 127.090 121.300 -0.019 0.000 2.356 277 W HA 0.133 4.793 4.660 -0.000 0.000 0.311 277 W C -1.030 175.466 176.519 -0.037 0.000 1.328 277 W CA -0.029 57.319 57.345 0.006 0.000 1.251 277 W CB 0.472 30.024 29.460 0.153 0.000 1.280 277 W HN 0.581 nan 8.180 nan 0.000 0.524 278 H N 6.182 125.089 119.070 -0.272 0.000 2.556 278 H HA 0.074 4.630 4.556 -0.000 0.000 0.310 278 H C 1.154 176.371 175.328 -0.185 0.000 1.057 278 H CA -0.031 55.957 56.048 -0.101 0.000 1.264 278 H CB 0.915 30.632 29.762 -0.075 0.000 1.404 278 H HN 0.552 nan 8.280 nan 0.000 0.462 279 H N 1.911 121.031 119.070 0.083 0.000 2.755 279 H HA 0.138 4.694 4.556 -0.000 0.000 0.273 279 H C -0.138 175.181 175.328 -0.016 0.000 1.055 279 H CA -0.282 55.793 56.048 0.045 0.000 1.191 279 H CB 0.582 30.413 29.762 0.114 0.000 1.536 279 H HN 0.484 nan 8.280 nan 0.000 0.529 280 H N 0.000 118.860 119.070 -0.351 0.000 2.539 280 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 280 H CA 0.000 55.870 56.048 -0.296 0.000 1.023 280 H CB 0.000 29.602 29.762 -0.268 0.000 1.292 280 H HN 0.000 nan 8.280 nan 0.000 0.496