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 1ya7_1_B DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.337 177.584 -0.411 0.000 1.274 7 A CA 0.000 51.818 52.037 -0.365 0.000 0.836 7 A CB 0.000 18.633 19.000 -0.612 0.000 0.831 8 Y N 1.795 122.090 120.300 -0.009 0.000 2.458 8 Y HA 0.193 4.743 4.550 -0.000 0.000 0.256 8 Y C 1.106 177.042 175.900 0.059 0.000 1.159 8 Y CA 0.468 58.595 58.100 0.044 0.000 1.261 8 Y CB 0.698 39.223 38.460 0.108 0.000 1.119 8 Y HN 0.482 nan 8.280 nan 0.000 0.524 9 D N -1.277 119.180 120.400 0.094 0.000 2.501 9 D HA 0.079 4.719 4.640 -0.000 0.000 0.226 9 D C 1.191 177.536 176.300 0.075 0.000 1.198 9 D CA 0.031 54.074 54.000 0.071 0.000 0.830 9 D CB 0.143 40.947 40.800 0.006 0.000 1.014 9 D HN 0.080 nan 8.370 nan 0.000 0.496 10 R N 0.261 120.791 120.500 0.050 0.000 2.365 10 R HA 0.499 4.839 4.340 -0.000 0.000 0.223 10 R C 0.242 176.555 176.300 0.021 0.000 0.899 10 R CA 0.064 56.189 56.100 0.042 0.000 1.059 10 R CB 1.055 31.364 30.300 0.015 0.000 1.086 10 R HN 0.217 nan 8.270 nan 0.000 0.522 11 A N 0.657 123.480 122.820 0.006 0.000 2.488 11 A HA 0.407 4.727 4.320 -0.000 0.000 0.298 11 A C 0.829 178.386 177.584 -0.046 0.000 1.044 11 A CA -0.701 51.327 52.037 -0.015 0.000 0.693 11 A CB 0.937 19.928 19.000 -0.014 0.000 1.272 11 A HN 0.135 nan 8.150 nan 0.000 0.402 12 I N 0.086 120.617 120.570 -0.064 0.000 2.614 12 I HA -0.086 4.084 4.170 -0.000 0.000 0.258 12 I C 1.703 177.721 176.117 -0.165 0.000 1.189 12 I CA 1.930 63.162 61.300 -0.113 0.000 1.462 12 I CB -0.605 37.341 38.000 -0.090 0.000 1.092 12 I HN 0.575 nan 8.210 nan 0.000 0.442 13 T N -1.350 113.132 114.554 -0.120 0.000 3.194 13 T HA 0.282 4.632 4.350 -0.000 0.000 0.251 13 T C 0.536 175.174 174.700 -0.104 0.000 1.132 13 T CA -0.169 61.853 62.100 -0.128 0.000 1.028 13 T CB -0.465 68.356 68.868 -0.078 0.000 0.976 13 T HN 0.127 nan 8.240 nan 0.000 0.535 14 V N 2.327 122.181 119.914 -0.100 0.000 2.334 14 V HA 0.430 4.550 4.120 -0.000 0.000 0.281 14 V C -0.525 175.551 176.094 -0.030 0.000 1.016 14 V CA -1.261 61.047 62.300 0.013 0.000 0.832 14 V CB 0.305 32.175 31.823 0.079 0.000 0.999 14 V HN 0.327 nan 8.190 nan 0.000 0.439 15 F N 3.453 123.433 119.950 0.050 0.000 2.484 15 F HA 0.296 4.823 4.527 -0.000 0.000 0.360 15 F C 1.340 177.164 175.800 0.039 0.000 1.101 15 F CA 0.369 58.378 58.000 0.016 0.000 1.251 15 F CB 1.169 40.155 39.000 -0.024 0.000 1.132 15 F HN 0.603 nan 8.300 nan 0.000 0.570 16 S N 3.670 119.486 115.700 0.193 0.000 2.614 16 S HA 0.265 4.735 4.470 -0.000 0.000 0.265 16 S C -1.831 172.666 174.600 -0.172 0.000 1.303 16 S CA -1.093 57.069 58.200 -0.064 0.000 1.000 16 S CB 1.115 64.444 63.200 0.214 0.000 0.935 16 S HN 0.399 nan 8.310 nan 0.000 0.551 17 P HA -0.085 nan 4.420 nan 0.000 0.217 17 P C 0.373 177.608 177.300 -0.108 0.000 1.148 17 P CA 1.231 64.187 63.100 -0.240 0.000 0.828 17 P CB -0.062 31.474 31.700 -0.273 0.000 0.783 18 D N -2.067 118.295 120.400 -0.063 0.000 2.349 18 D HA 0.135 4.775 4.640 -0.000 0.000 0.224 18 D C 1.385 177.674 176.300 -0.019 0.000 1.029 18 D CA 0.851 54.835 54.000 -0.026 0.000 0.879 18 D CB -0.483 40.322 40.800 0.009 0.000 0.906 18 D HN 0.130 nan 8.370 nan 0.000 0.528 19 G N 1.224 110.032 108.800 0.014 0.000 2.137 19 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.237 19 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.237 19 G C 0.266 175.283 174.900 0.195 0.000 1.002 19 G CA -0.336 44.819 45.100 0.090 0.000 0.702 19 G HN 0.286 nan 8.290 nan 0.000 0.515 20 R N -0.938 119.582 120.500 0.033 0.000 2.598 20 R HA 0.709 5.049 4.340 -0.000 0.000 0.279 20 R C 0.224 176.328 176.300 -0.327 0.000 0.984 20 R CA -0.767 55.179 56.100 -0.257 0.000 0.999 20 R CB 1.024 30.911 30.300 -0.689 0.000 1.114 20 R HN 0.164 nan 8.270 nan 0.000 0.493 21 L N 3.506 124.464 121.223 -0.442 0.000 2.426 21 L HA 0.252 4.592 4.340 -0.000 0.000 0.255 21 L C 0.297 176.923 176.870 -0.407 0.000 1.080 21 L CA -0.295 54.300 54.840 -0.409 0.000 0.960 21 L CB 0.384 42.202 42.059 -0.402 0.000 1.326 21 L HN 0.685 nan 8.230 nan 0.000 0.441 22 F N 0.040 119.827 119.950 -0.270 0.000 2.192 22 F HA -0.240 4.287 4.527 0.000 0.000 0.301 22 F C 2.460 177.805 175.800 -0.758 0.000 1.079 22 F CA 1.289 58.991 58.000 -0.497 0.000 1.303 22 F CB -0.108 38.601 39.000 -0.486 0.000 1.024 22 F HN 0.535 nan 8.300 nan 0.000 0.494 23 Q N -0.027 119.584 119.800 -0.314 0.000 2.170 23 Q HA -0.129 4.211 4.340 -0.000 0.000 0.203 23 Q C 2.563 178.497 176.000 -0.109 0.000 0.976 23 Q CA 1.373 57.051 55.803 -0.207 0.000 0.858 23 Q CB -0.665 28.026 28.738 -0.078 0.000 0.907 23 Q HN 0.344 nan 8.270 nan 0.000 0.433 24 V N 0.839 120.674 119.914 -0.131 0.000 2.379 24 V HA -0.197 3.923 4.120 -0.000 0.000 0.245 24 V C 2.017 178.091 176.094 -0.032 0.000 1.044 24 V CA 1.580 63.840 62.300 -0.066 0.000 1.036 24 V CB -0.486 31.283 31.823 -0.090 0.000 0.664 24 V HN 0.335 nan 8.190 nan 0.000 0.453 25 E N -0.671 119.478 120.200 -0.085 0.000 2.110 25 E HA -0.193 4.157 4.350 -0.000 0.000 0.193 25 E C 2.131 178.855 176.600 0.207 0.000 0.988 25 E CA 1.550 57.961 56.400 0.018 0.000 0.804 25 E CB -0.231 29.455 29.700 -0.024 0.000 0.745 25 E HN 0.742 nan 8.360 nan 0.000 0.458 26 Y N 0.306 120.657 120.300 0.085 0.000 2.242 26 Y HA -0.150 4.400 4.550 -0.000 0.000 0.291 26 Y C 2.619 178.548 175.900 0.048 0.000 1.137 26 Y CA -0.038 58.105 58.100 0.073 0.000 1.181 26 Y CB -0.112 38.394 38.460 0.077 0.000 0.989 26 Y HN 0.095 nan 8.280 nan 0.000 0.527 27 A N 0.996 123.930 122.820 0.190 0.000 1.908 27 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 27 A C 2.134 179.777 177.584 0.099 0.000 1.181 27 A CA 1.677 53.785 52.037 0.118 0.000 0.627 27 A CB -0.667 18.385 19.000 0.086 0.000 0.818 27 A HN 0.407 nan 8.150 nan 0.000 0.445 28 R N -0.514 120.044 120.500 0.097 0.000 2.105 28 R HA -0.133 4.207 4.340 -0.000 0.000 0.239 28 R C 1.948 178.293 176.300 0.074 0.000 1.135 28 R CA 1.349 57.495 56.100 0.077 0.000 0.967 28 R CB -0.263 30.079 30.300 0.070 0.000 0.861 28 R HN 0.544 nan 8.270 nan 0.000 0.442 29 E N 0.439 120.697 120.200 0.097 0.000 2.153 29 E HA -0.165 4.185 4.350 -0.000 0.000 0.194 29 E C 1.956 178.583 176.600 0.045 0.000 0.988 29 E CA 1.225 57.666 56.400 0.069 0.000 0.811 29 E CB -0.175 29.566 29.700 0.069 0.000 0.746 29 E HN 0.358 nan 8.360 nan 0.000 0.466 30 A N 1.109 123.959 122.820 0.050 0.000 1.902 30 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 30 A C 2.615 180.214 177.584 0.025 0.000 1.181 30 A CA 1.365 53.423 52.037 0.035 0.000 0.623 30 A CB -0.662 18.363 19.000 0.042 0.000 0.818 30 A HN 0.140 nan 8.150 nan 0.000 0.443 31 V N 0.326 120.257 119.914 0.029 0.000 2.392 31 V HA -0.271 3.849 4.120 -0.000 0.000 0.249 31 V C 2.240 178.339 176.094 0.007 0.000 1.059 31 V CA 2.289 64.599 62.300 0.017 0.000 1.051 31 V CB -0.674 31.162 31.823 0.022 0.000 0.658 31 V HN 0.562 nan 8.190 nan 0.000 0.455 32 K N -0.115 120.293 120.400 0.014 0.000 2.442 32 K HA -0.088 4.232 4.320 -0.000 0.000 0.198 32 K C 1.823 178.423 176.600 0.001 0.000 1.042 32 K CA 0.741 57.032 56.287 0.007 0.000 0.958 32 K CB -0.087 32.422 32.500 0.015 0.000 0.766 32 K HN 0.456 nan 8.250 nan 0.000 0.474 33 K N 0.417 120.817 120.400 0.001 0.000 2.361 33 K HA 0.053 4.373 4.320 -0.000 0.000 0.194 33 K C 0.992 177.587 176.600 -0.009 0.000 1.032 33 K CA -0.104 56.181 56.287 -0.003 0.000 1.048 33 K CB 0.676 33.175 32.500 -0.001 0.000 0.842 33 K HN 0.084 nan 8.250 nan 0.000 0.526 34 G N 0.690 109.483 108.800 -0.011 0.000 2.606 34 G HA2 0.071 4.031 3.960 -0.000 0.000 0.252 34 G HA3 0.071 4.031 3.960 -0.000 0.000 0.252 34 G C -0.355 174.529 174.900 -0.025 0.000 1.206 34 G CA -0.501 44.588 45.100 -0.019 0.000 0.861 34 G HN 0.006 nan 8.290 nan 0.000 0.561 35 S N -0.289 115.392 115.700 -0.031 0.000 2.562 35 S HA 0.228 4.698 4.470 -0.000 0.000 0.281 35 S C 0.810 175.382 174.600 -0.046 0.000 1.333 35 S CA -0.176 58.002 58.200 -0.037 0.000 1.052 35 S CB 0.622 63.799 63.200 -0.038 0.000 0.884 35 S HN 0.644 nan 8.310 nan 0.000 0.506 36 T N 3.352 117.876 114.554 -0.049 0.000 2.916 36 T HA 0.474 4.824 4.350 -0.000 0.000 0.303 36 T C 0.187 174.844 174.700 -0.071 0.000 1.025 36 T CA -0.216 61.848 62.100 -0.059 0.000 1.142 36 T CB 0.510 69.342 68.868 -0.061 0.000 0.947 36 T HN 0.726 nan 8.240 nan 0.000 0.544 37 A N 2.773 125.546 122.820 -0.078 0.000 2.515 37 A HA 0.859 5.179 4.320 -0.000 0.000 0.296 37 A C -1.138 176.389 177.584 -0.095 0.000 1.094 37 A CA -0.989 50.996 52.037 -0.087 0.000 0.718 37 A CB 1.211 20.158 19.000 -0.089 0.000 1.307 37 A HN 0.801 nan 8.150 nan 0.000 0.408 38 L N -1.398 119.768 121.223 -0.095 0.000 2.359 38 L HA 1.061 5.401 4.340 -0.000 0.000 0.256 38 L C -0.087 176.738 176.870 -0.076 0.000 1.026 38 L CA -0.393 54.389 54.840 -0.097 0.000 0.828 38 L CB 1.542 43.545 42.059 -0.093 0.000 1.406 38 L HN 1.135 nan 8.230 nan 0.000 0.413 39 G N 0.944 109.701 108.800 -0.071 0.000 2.612 39 G HA2 0.783 4.743 3.960 -0.000 0.000 0.298 39 G HA3 0.783 4.743 3.960 -0.000 0.000 0.298 39 G C -1.343 173.550 174.900 -0.012 0.000 1.336 39 G CA -0.586 44.501 45.100 -0.021 0.000 0.953 39 G HN 1.180 nan 8.290 nan 0.000 0.482 40 M N 0.018 119.654 119.600 0.061 0.000 2.471 40 M HA 0.614 5.094 4.480 -0.000 0.000 0.284 40 M C -1.780 174.638 176.300 0.197 0.000 1.203 40 M CA -0.935 54.424 55.300 0.097 0.000 0.915 40 M CB 2.272 34.977 32.600 0.175 0.000 1.734 40 M HN 0.297 nan 8.290 nan 0.000 0.485 41 K N 2.575 123.077 120.400 0.170 0.000 2.218 41 K HA 0.679 4.999 4.320 -0.000 0.000 0.276 41 K C -1.028 175.748 176.600 0.294 0.000 1.022 41 K CA -0.222 56.142 56.287 0.127 0.000 0.946 41 K CB 0.887 33.416 32.500 0.048 0.000 1.000 41 K HN 0.556 nan 8.250 nan 0.000 0.468 42 F N -0.823 119.189 119.950 0.104 0.000 2.814 42 F HA 0.694 5.221 4.527 -0.000 0.000 0.353 42 F C -0.619 175.209 175.800 0.046 0.000 1.177 42 F CA -1.776 56.268 58.000 0.073 0.000 1.036 42 F CB 0.320 39.354 39.000 0.058 0.000 1.455 42 F HN 0.382 nan 8.300 nan 0.000 0.520 43 A N 1.297 124.262 122.820 0.242 0.000 2.505 43 A HA 0.232 4.552 4.320 -0.000 0.000 0.271 43 A C 0.236 177.784 177.584 -0.060 0.000 1.112 43 A CA 0.444 52.532 52.037 0.086 0.000 0.781 43 A CB -1.895 17.192 19.000 0.144 0.000 1.059 43 A HN 0.954 nan 8.150 nan 0.000 0.508 44 N N 0.168 118.783 118.700 -0.142 0.000 2.714 44 N HA -0.191 4.549 4.740 -0.000 0.000 0.250 44 N C 0.310 175.602 175.510 -0.363 0.000 1.117 44 N CA 1.441 54.383 53.050 -0.180 0.000 0.719 44 N CB -0.901 37.544 38.487 -0.071 0.000 1.081 44 N HN 1.270 nan 8.380 nan 0.000 0.557 45 G N -1.931 106.411 108.800 -0.762 0.000 2.619 45 G HA2 0.681 4.641 3.960 -0.000 0.000 0.305 45 G HA3 0.681 4.641 3.960 -0.000 0.000 0.305 45 G C -1.804 172.466 174.900 -1.050 0.000 1.330 45 G CA -0.010 44.495 45.100 -0.992 0.000 0.789 45 G HN 0.423 nan 8.290 nan 0.000 0.487 46 V N -0.433 119.134 119.914 -0.578 0.000 3.012 46 V HA 0.814 4.934 4.120 -0.000 0.000 0.307 46 V C -1.603 174.626 176.094 0.224 0.000 1.166 46 V CA -0.584 61.649 62.300 -0.111 0.000 0.974 46 V CB 1.947 33.745 31.823 -0.042 0.000 1.040 46 V HN 1.509 nan 8.190 nan 0.000 0.428 47 L N 4.104 125.509 121.223 0.303 0.000 2.376 47 L HA 0.847 5.187 4.340 -0.000 0.000 0.258 47 L C -1.512 175.432 176.870 0.124 0.000 1.013 47 L CA -0.729 54.255 54.840 0.240 0.000 0.822 47 L CB 1.949 44.112 42.059 0.174 0.000 1.388 47 L HN 0.556 nan 8.230 nan 0.000 0.413 48 L N 2.130 123.393 121.223 0.066 0.000 2.365 48 L HA 0.672 5.011 4.340 -0.000 0.000 0.273 48 L C -0.954 175.858 176.870 -0.096 0.000 1.000 48 L CA -0.491 54.344 54.840 -0.008 0.000 0.819 48 L CB 2.184 44.243 42.059 -0.000 0.000 1.284 48 L HN 0.593 nan 8.230 nan 0.000 0.418 49 I N 1.540 122.046 120.570 -0.107 0.000 2.466 49 I HA 0.320 4.490 4.170 -0.000 0.000 0.289 49 I C -0.372 175.680 176.117 -0.110 0.000 1.026 49 I CA -0.203 61.015 61.300 -0.137 0.000 1.078 49 I CB 2.192 40.097 38.000 -0.158 0.000 1.249 49 I HN 0.437 nan 8.210 nan 0.000 0.429 50 S N 4.116 119.754 115.700 -0.103 0.000 2.498 50 S HA 0.288 4.758 4.470 -0.000 0.000 0.317 50 S C -0.760 173.795 174.600 -0.075 0.000 1.090 50 S CA -0.620 57.528 58.200 -0.086 0.000 1.089 50 S CB 0.972 64.124 63.200 -0.080 0.000 0.997 50 S HN 0.605 nan 8.310 nan 0.000 0.470 51 D N 2.859 123.217 120.400 -0.070 0.000 2.372 51 D HA 0.262 4.902 4.640 -0.000 0.000 0.243 51 D C -0.412 175.859 176.300 -0.048 0.000 1.121 51 D CA 0.356 54.322 54.000 -0.058 0.000 0.898 51 D CB 0.568 41.334 40.800 -0.057 0.000 1.202 51 D HN 0.232 nan 8.370 nan 0.000 0.428 52 K N 2.697 123.074 120.400 -0.038 0.000 2.601 52 K HA 0.201 4.521 4.320 -0.000 0.000 0.249 52 K C -1.115 175.470 176.600 -0.025 0.000 0.966 52 K CA -0.665 55.604 56.287 -0.031 0.000 0.827 52 K CB 1.018 33.501 32.500 -0.029 0.000 1.178 52 K HN 0.359 nan 8.250 nan 0.000 0.437 53 K N 3.093 123.479 120.400 -0.023 0.000 2.228 53 K HA 0.118 4.438 4.320 -0.000 0.000 0.284 53 K C 1.155 177.746 176.600 -0.015 0.000 1.088 53 K CA -0.207 56.069 56.287 -0.018 0.000 0.941 53 K CB 0.545 33.035 32.500 -0.017 0.000 1.158 53 K HN 0.242 nan 8.250 nan 0.000 0.438 54 V N 2.122 122.028 119.914 -0.013 0.000 3.052 54 V HA -0.054 4.066 4.120 -0.000 0.000 0.254 54 V C 1.020 177.109 176.094 -0.009 0.000 1.100 54 V CA 0.158 62.451 62.300 -0.011 0.000 1.112 54 V CB -1.096 30.722 31.823 -0.009 0.000 0.738 54 V HN 0.818 nan 8.190 nan 0.000 0.469 55 R N -0.073 120.422 120.500 -0.008 0.000 3.860 55 R HA -0.241 4.099 4.340 -0.000 0.000 0.460 55 R C 0.819 177.116 176.300 -0.005 0.000 0.241 55 R CA 1.088 57.184 56.100 -0.006 0.000 1.452 55 R CB -2.045 28.251 30.300 -0.007 0.000 1.021 55 R HN 0.569 nan 8.270 nan 0.000 0.555 56 S N 1.468 117.165 115.700 -0.004 0.000 2.593 56 S HA -0.122 4.348 4.470 -0.000 0.000 0.303 56 S C 1.672 176.270 174.600 -0.003 0.000 1.267 56 S CA 1.191 59.389 58.200 -0.003 0.000 1.047 56 S CB 0.394 63.592 63.200 -0.003 0.000 0.777 56 S HN 0.501 nan 8.310 nan 0.000 0.498 57 R N 3.922 124.421 120.500 -0.002 0.000 2.280 57 R HA 0.071 4.411 4.340 -0.000 0.000 0.207 57 R C 1.496 177.796 176.300 -0.001 0.000 1.043 57 R CA 1.152 57.251 56.100 -0.001 0.000 1.006 57 R CB -0.404 29.895 30.300 -0.001 0.000 0.885 57 R HN 0.677 nan 8.270 nan 0.000 0.467 58 L N 0.846 122.068 121.223 -0.001 0.000 2.554 58 L HA 0.194 4.534 4.340 -0.000 0.000 0.226 58 L C 0.917 177.787 176.870 -0.002 0.000 1.137 58 L CA 0.041 54.880 54.840 -0.001 0.000 0.863 58 L CB -0.139 41.919 42.059 -0.001 0.000 0.985 58 L HN 0.169 nan 8.230 nan 0.000 0.451 59 I N 0.644 121.213 120.570 -0.002 0.000 2.519 59 I HA 0.034 4.204 4.170 -0.000 0.000 0.287 59 I C 0.538 176.654 176.117 -0.002 0.000 1.047 59 I CA -0.158 61.141 61.300 -0.003 0.000 1.381 59 I CB 0.928 38.926 38.000 -0.004 0.000 1.417 59 I HN 0.060 nan 8.210 nan 0.000 0.540 60 E N 5.906 126.105 120.200 -0.002 0.000 2.129 60 E HA 0.059 4.409 4.350 -0.000 0.000 0.283 60 E C 0.343 176.941 176.600 -0.003 0.000 1.080 60 E CA -0.201 56.198 56.400 -0.002 0.000 0.867 60 E CB 1.158 30.857 29.700 -0.001 0.000 1.056 60 E HN 0.478 nan 8.360 nan 0.000 0.404 61 Q N 1.565 121.364 119.800 -0.002 0.000 2.311 61 Q HA -0.125 4.215 4.340 -0.000 0.000 0.203 61 Q C 1.064 177.063 176.000 -0.003 0.000 0.954 61 Q CA 1.052 56.853 55.803 -0.003 0.000 0.885 61 Q CB -0.309 28.428 28.738 -0.001 0.000 0.963 61 Q HN 0.540 nan 8.270 nan 0.000 0.471 62 N N 0.117 118.817 118.700 -0.001 0.000 2.434 62 N HA 0.025 4.765 4.740 -0.000 0.000 0.196 62 N C -0.239 175.269 175.510 -0.003 0.000 1.183 62 N CA 0.239 53.289 53.050 0.000 0.000 0.849 62 N CB 0.299 38.788 38.487 0.003 0.000 0.992 62 N HN 0.131 nan 8.380 nan 0.000 0.460 63 S N -0.427 115.269 115.700 -0.006 0.000 2.705 63 S HA 0.425 4.895 4.470 -0.000 0.000 0.280 63 S C -0.015 174.578 174.600 -0.012 0.000 1.174 63 S CA -0.933 57.262 58.200 -0.008 0.000 0.823 63 S CB 1.378 64.574 63.200 -0.006 0.000 1.162 63 S HN 0.029 nan 8.310 nan 0.000 0.487 64 I N -0.764 119.798 120.570 -0.014 0.000 6.521 64 I HA -0.139 4.031 4.170 -0.000 0.000 0.126 64 I C -0.122 175.981 176.117 -0.024 0.000 1.822 64 I CA 0.580 61.869 61.300 -0.017 0.000 2.063 64 I CB -2.730 35.262 38.000 -0.013 0.000 3.493 64 I HN 0.762 nan 8.210 nan 0.000 0.177 65 E N 2.380 122.563 120.200 -0.028 0.000 2.415 65 E HA 0.085 4.435 4.350 -0.000 0.000 0.262 65 E C 1.351 177.922 176.600 -0.047 0.000 1.038 65 E CA -0.296 56.083 56.400 -0.036 0.000 0.921 65 E CB 0.984 30.662 29.700 -0.038 0.000 0.950 65 E HN 0.225 nan 8.360 nan 0.000 0.438 66 K N 1.068 121.436 120.400 -0.053 0.000 2.103 66 K HA 0.079 4.399 4.320 -0.000 0.000 0.204 66 K C 0.941 177.489 176.600 -0.087 0.000 1.052 66 K CA 0.670 56.917 56.287 -0.066 0.000 0.945 66 K CB 0.037 32.498 32.500 -0.065 0.000 0.722 66 K HN 0.480 nan 8.250 nan 0.000 0.443 67 I N 3.083 123.600 120.570 -0.088 0.000 2.352 67 I HA 0.045 4.215 4.170 -0.000 0.000 0.290 67 I C -0.012 176.035 176.117 -0.118 0.000 1.036 67 I CA -0.192 61.040 61.300 -0.114 0.000 1.336 67 I CB 0.820 38.753 38.000 -0.112 0.000 1.407 67 I HN -0.069 nan 8.210 nan 0.000 0.497 68 Q N 7.168 126.886 119.800 -0.136 0.000 2.325 68 Q HA 0.487 4.827 4.340 -0.000 0.000 0.270 68 Q C -0.694 175.220 176.000 -0.144 0.000 1.020 68 Q CA -0.836 54.897 55.803 -0.116 0.000 0.785 68 Q CB 3.030 31.716 28.738 -0.087 0.000 1.259 68 Q HN 0.607 nan 8.270 nan 0.000 0.452 69 L N 3.238 124.373 121.223 -0.147 0.000 2.455 69 L HA 0.028 4.368 4.340 -0.000 0.000 0.272 69 L C 1.135 177.966 176.870 -0.065 0.000 1.174 69 L CA -0.130 54.616 54.840 -0.156 0.000 0.869 69 L CB 0.295 42.274 42.059 -0.134 0.000 1.130 69 L HN 0.564 nan 8.230 nan 0.000 0.474 70 I N 0.972 121.529 120.570 -0.022 0.000 2.685 70 I HA 0.040 4.210 4.170 -0.000 0.000 0.251 70 I C 0.753 176.891 176.117 0.034 0.000 1.102 70 I CA 0.991 62.318 61.300 0.045 0.000 1.442 70 I CB -0.718 37.365 38.000 0.139 0.000 1.194 70 I HN 0.706 nan 8.210 nan 0.000 0.448 71 D N -1.323 119.103 120.400 0.044 0.000 2.958 71 D HA 0.103 4.743 4.640 -0.000 0.000 0.306 71 D C 0.312 176.601 176.300 -0.019 0.000 1.226 71 D CA -0.380 53.636 54.000 0.026 0.000 1.032 71 D CB 0.204 41.046 40.800 0.070 0.000 1.400 71 D HN -0.272 nan 8.370 nan 0.000 0.587 72 D N -1.555 118.766 120.400 -0.131 0.000 2.310 72 D HA -0.052 4.588 4.640 -0.000 0.000 0.212 72 D C 0.501 176.553 176.300 -0.413 0.000 0.965 72 D CA 1.148 54.937 54.000 -0.352 0.000 0.879 72 D CB -0.084 40.329 40.800 -0.644 0.000 0.921 72 D HN 0.393 nan 8.370 nan 0.000 0.510 73 Y N -0.914 119.522 120.300 0.227 0.000 2.500 73 Y HA 0.295 4.845 4.550 -0.000 0.000 0.246 73 Y C 0.062 176.181 175.900 0.365 0.000 1.146 73 Y CA -0.346 57.900 58.100 0.242 0.000 1.230 73 Y CB 1.209 39.739 38.460 0.116 0.000 1.214 73 Y HN -0.321 nan 8.280 nan 0.000 0.526 74 V N 0.266 120.446 119.914 0.443 0.000 2.777 74 V HA 0.841 4.961 4.120 -0.000 0.000 0.306 74 V C -0.641 175.518 176.094 0.109 0.000 1.112 74 V CA -1.162 61.359 62.300 0.368 0.000 0.917 74 V CB 1.525 33.507 31.823 0.265 0.000 1.018 74 V HN 0.071 nan 8.190 nan 0.000 0.426 75 A N 2.942 125.774 122.820 0.020 0.000 2.515 75 A HA 1.075 5.395 4.320 -0.000 0.000 0.296 75 A C -0.579 176.974 177.584 -0.052 0.000 1.094 75 A CA -0.183 51.719 52.037 -0.224 0.000 0.718 75 A CB 2.112 20.656 19.000 -0.760 0.000 1.307 75 A HN 1.776 nan 8.150 nan 0.000 0.408 76 A N -0.072 122.656 122.820 -0.154 0.000 2.469 76 A HA 0.850 5.170 4.320 -0.000 0.000 0.299 76 A C -0.463 176.968 177.584 -0.254 0.000 1.098 76 A CA -0.064 51.789 52.037 -0.307 0.000 0.737 76 A CB 1.362 20.006 19.000 -0.595 0.000 1.312 76 A HN 2.244 nan 8.150 nan 0.000 0.414 77 V N -1.088 118.666 119.914 -0.267 0.000 2.914 77 V HA 0.975 5.095 4.120 -0.000 0.000 0.314 77 V C -0.159 175.806 176.094 -0.214 0.000 1.084 77 V CA 0.035 62.219 62.300 -0.194 0.000 0.963 77 V CB 1.301 33.040 31.823 -0.140 0.000 1.025 77 V HN 1.523 nan 8.190 nan 0.000 0.432 78 T N -0.550 113.910 114.554 -0.156 0.000 2.887 78 T HA 0.835 5.185 4.350 -0.000 0.000 0.292 78 T C -0.415 174.232 174.700 -0.089 0.000 1.087 78 T CA -0.278 61.741 62.100 -0.134 0.000 1.009 78 T CB 1.744 70.539 68.868 -0.122 0.000 1.203 78 T HN 1.607 nan 8.240 nan 0.000 0.518 79 S N -0.625 115.035 115.700 -0.067 0.000 2.541 79 S HA 0.834 5.304 4.470 -0.000 0.000 0.271 79 S C 0.069 174.655 174.600 -0.024 0.000 1.133 79 S CA 0.679 58.852 58.200 -0.044 0.000 0.876 79 S CB 0.932 64.106 63.200 -0.044 0.000 1.105 79 S HN 2.381 nan 8.310 nan 0.000 0.470 80 G N 2.212 111.004 108.800 -0.013 0.000 2.337 80 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.197 80 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.197 80 G C -1.288 173.617 174.900 0.008 0.000 1.238 80 G CA -0.535 44.568 45.100 0.004 0.000 1.119 80 G HN 1.109 nan 8.290 nan 0.000 0.514 81 L N 1.338 122.574 121.223 0.022 0.000 2.534 81 L HA 0.142 4.482 4.340 -0.000 0.000 0.271 81 L C 2.083 178.966 176.870 0.020 0.000 1.178 81 L CA -0.413 54.442 54.840 0.024 0.000 0.907 81 L CB 0.718 42.800 42.059 0.038 0.000 1.164 81 L HN 0.432 nan 8.230 nan 0.000 0.482 82 V N 3.493 123.414 119.914 0.011 0.000 2.358 82 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 82 V C 2.310 178.411 176.094 0.011 0.000 1.047 82 V CA 2.104 64.406 62.300 0.003 0.000 1.035 82 V CB -0.490 31.331 31.823 -0.002 0.000 0.658 82 V HN 1.020 nan 8.190 nan 0.000 0.452 83 A N -0.069 122.763 122.820 0.021 0.000 1.897 83 A HA -0.210 4.110 4.320 -0.000 0.000 0.215 83 A C 1.953 179.567 177.584 0.050 0.000 1.181 83 A CA 1.843 53.898 52.037 0.029 0.000 0.620 83 A CB -0.657 18.360 19.000 0.028 0.000 0.821 83 A HN 0.505 nan 8.150 nan 0.000 0.443 84 D N 0.352 120.795 120.400 0.072 0.000 2.116 84 D HA -0.144 4.496 4.640 -0.000 0.000 0.193 84 D C 2.207 178.553 176.300 0.077 0.000 0.998 84 D CA 1.864 55.950 54.000 0.143 0.000 0.836 84 D CB -0.440 40.469 40.800 0.182 0.000 0.951 84 D HN 0.423 nan 8.370 nan 0.000 0.449 85 A N 0.492 123.328 122.820 0.026 0.000 1.908 85 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 85 A C 2.164 179.732 177.584 -0.026 0.000 1.181 85 A CA 1.842 53.864 52.037 -0.025 0.000 0.627 85 A CB -0.552 18.427 19.000 -0.034 0.000 0.818 85 A HN 0.160 nan 8.150 nan 0.000 0.445 86 R N -0.442 120.056 120.500 -0.003 0.000 2.073 86 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 86 R C 1.931 178.241 176.300 0.016 0.000 1.134 86 R CA 1.836 57.938 56.100 0.002 0.000 0.952 86 R CB -0.444 29.861 30.300 0.010 0.000 0.850 86 R HN 0.292 nan 8.270 nan 0.000 0.433 87 V N 1.168 121.101 119.914 0.031 0.000 2.407 87 V HA -0.229 3.891 4.120 -0.000 0.000 0.248 87 V C 2.219 178.324 176.094 0.019 0.000 1.055 87 V CA 1.214 63.545 62.300 0.052 0.000 1.049 87 V CB -0.363 31.519 31.823 0.099 0.000 0.662 87 V HN 0.294 nan 8.190 nan 0.000 0.455 88 L N -0.552 120.626 121.223 -0.075 0.000 2.109 88 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 88 L C 2.400 179.297 176.870 0.046 0.000 1.086 88 L CA 1.554 56.313 54.840 -0.136 0.000 0.760 88 L CB -0.926 40.963 42.059 -0.283 0.000 0.910 88 L HN 0.149 nan 8.230 nan 0.000 0.437 89 V N -0.132 119.797 119.914 0.025 0.000 2.295 89 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 89 V C 2.251 178.389 176.094 0.072 0.000 1.049 89 V CA 1.775 64.106 62.300 0.051 0.000 1.024 89 V CB -0.586 31.235 31.823 -0.003 0.000 0.648 89 V HN 0.392 nan 8.190 nan 0.000 0.447 90 D N -0.361 120.076 120.400 0.061 0.000 2.116 90 D HA -0.238 4.402 4.640 -0.000 0.000 0.193 90 D C 1.916 178.261 176.300 0.076 0.000 0.998 90 D CA 1.675 55.710 54.000 0.058 0.000 0.836 90 D CB -0.461 40.374 40.800 0.059 0.000 0.951 90 D HN 0.470 nan 8.370 nan 0.000 0.449 91 F N 1.644 121.580 119.950 -0.023 0.000 2.095 91 F HA -0.236 4.291 4.527 0.000 0.000 0.298 91 F C 2.307 178.097 175.800 -0.015 0.000 1.104 91 F CA 1.920 59.903 58.000 -0.028 0.000 1.232 91 F CB -0.183 38.776 39.000 -0.067 0.000 0.987 91 F HN -0.047 nan 8.300 nan 0.000 0.475 92 A N 0.432 123.369 122.820 0.194 0.000 1.908 92 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 92 A C 2.274 179.858 177.584 -0.000 0.000 1.181 92 A CA 1.857 53.962 52.037 0.113 0.000 0.627 92 A CB -0.746 18.424 19.000 0.283 0.000 0.818 92 A HN 0.481 nan 8.150 nan 0.000 0.445 93 R N -0.722 119.783 120.500 0.008 0.000 2.073 93 R HA -0.025 4.315 4.340 -0.000 0.000 0.234 93 R C 2.013 178.273 176.300 -0.067 0.000 1.134 93 R CA 1.656 57.746 56.100 -0.015 0.000 0.952 93 R CB -0.440 29.858 30.300 -0.004 0.000 0.850 93 R HN 0.573 nan 8.270 nan 0.000 0.433 94 I N -0.188 120.310 120.570 -0.119 0.000 2.252 94 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 94 I C 2.500 178.488 176.117 -0.215 0.000 1.102 94 I CA 1.021 62.227 61.300 -0.157 0.000 1.385 94 I CB -0.236 37.656 38.000 -0.181 0.000 1.064 94 I HN 0.140 nan 8.210 nan 0.000 0.414 95 S N 0.341 115.838 115.700 -0.338 0.000 2.368 95 S HA -0.195 4.275 4.470 -0.000 0.000 0.225 95 S C 2.224 176.737 174.600 -0.146 0.000 1.030 95 S CA 1.441 59.453 58.200 -0.314 0.000 0.999 95 S CB -0.224 62.718 63.200 -0.430 0.000 0.844 95 S HN 0.492 nan 8.310 nan 0.000 0.459 96 A N 1.056 123.816 122.820 -0.100 0.000 1.883 96 A HA -0.142 4.178 4.320 -0.000 0.000 0.217 96 A C 2.196 179.769 177.584 -0.018 0.000 1.186 96 A CA 1.562 53.577 52.037 -0.037 0.000 0.624 96 A CB -0.684 18.314 19.000 -0.003 0.000 0.822 96 A HN 0.503 nan 8.150 nan 0.000 0.444 97 Q N -0.436 119.343 119.800 -0.034 0.000 2.119 97 Q HA -0.162 4.178 4.340 -0.000 0.000 0.201 97 Q C 2.168 178.148 176.000 -0.034 0.000 0.972 97 Q CA 1.642 57.431 55.803 -0.023 0.000 0.847 97 Q CB -0.521 28.198 28.738 -0.031 0.000 0.903 97 Q HN 0.829 nan 8.270 nan 0.000 0.433 98 Q N 0.441 120.204 119.800 -0.062 0.000 2.096 98 Q HA -0.220 4.120 4.340 -0.000 0.000 0.204 98 Q C 2.025 177.999 176.000 -0.044 0.000 0.982 98 Q CA 1.695 57.458 55.803 -0.067 0.000 0.850 98 Q CB -0.086 28.597 28.738 -0.092 0.000 0.901 98 Q HN 0.468 nan 8.270 nan 0.000 0.422 99 E N 0.831 121.031 120.200 0.000 0.000 2.072 99 E HA -0.200 4.150 4.350 -0.000 0.000 0.191 99 E C 1.650 178.319 176.600 0.116 0.000 0.985 99 E CA 1.027 57.485 56.400 0.098 0.000 0.801 99 E CB 0.167 29.940 29.700 0.122 0.000 0.750 99 E HN 0.187 nan 8.360 nan 0.000 0.452 100 K N 0.014 120.452 120.400 0.063 0.000 2.057 100 K HA -0.107 4.213 4.320 -0.000 0.000 0.207 100 K C 2.154 178.769 176.600 0.025 0.000 1.049 100 K CA 1.326 57.650 56.287 0.061 0.000 0.931 100 K CB -0.020 32.509 32.500 0.049 0.000 0.714 100 K HN 0.035 nan 8.250 nan 0.000 0.440 101 V N 1.149 121.054 119.914 -0.015 0.000 2.343 101 V HA -0.253 3.867 4.120 -0.000 0.000 0.247 101 V C 2.134 178.171 176.094 -0.096 0.000 1.051 101 V CA 2.066 64.339 62.300 -0.044 0.000 1.036 101 V CB -0.514 31.277 31.823 -0.053 0.000 0.654 101 V HN 0.410 nan 8.190 nan 0.000 0.451 102 T N -0.899 113.549 114.554 -0.177 0.000 2.708 102 T HA -0.164 4.186 4.350 -0.000 0.000 0.266 102 T C 1.561 175.973 174.700 -0.480 0.000 1.037 102 T CA 2.032 63.887 62.100 -0.408 0.000 1.146 102 T CB -0.252 68.227 68.868 -0.649 0.000 0.865 102 T HN 0.568 nan 8.240 nan 0.000 0.435 103 Y N -0.417 119.875 120.300 -0.015 0.000 2.442 103 Y HA 0.443 4.993 4.550 -0.000 0.000 0.250 103 Y C 1.998 177.892 175.900 -0.011 0.000 1.113 103 Y CA -0.110 57.982 58.100 -0.013 0.000 1.273 103 Y CB 0.265 38.715 38.460 -0.016 0.000 1.138 103 Y HN 0.329 nan 8.280 nan 0.000 0.522 104 G N 0.431 109.297 108.800 0.110 0.000 2.217 104 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.246 104 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.246 104 G C 0.267 175.211 174.900 0.073 0.000 0.990 104 G CA 0.297 45.440 45.100 0.071 0.000 0.627 104 G HN 0.703 nan 8.290 nan 0.000 0.522 105 S N -1.640 114.120 115.700 0.100 0.000 2.615 105 S HA 0.659 5.129 4.470 -0.000 0.000 0.268 105 S C -1.142 173.498 174.600 0.066 0.000 1.146 105 S CA -0.372 57.866 58.200 0.064 0.000 0.818 105 S CB 1.876 65.088 63.200 0.020 0.000 1.111 105 S HN 1.244 nan 8.310 nan 0.000 0.465 106 L N 2.743 123.987 121.223 0.035 0.000 2.272 106 L HA 0.521 4.861 4.340 -0.000 0.000 0.284 106 L C 0.468 177.322 176.870 -0.027 0.000 1.045 106 L CA -0.488 54.360 54.840 0.014 0.000 0.842 106 L CB 0.897 42.978 42.059 0.036 0.000 1.224 106 L HN 0.761 nan 8.230 nan 0.000 0.430 107 V N 3.375 123.252 119.914 -0.062 0.000 2.379 107 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 107 V C 0.722 176.784 176.094 -0.053 0.000 1.044 107 V CA 1.115 63.372 62.300 -0.071 0.000 1.036 107 V CB -0.398 31.364 31.823 -0.103 0.000 0.664 107 V HN 0.785 nan 8.190 nan 0.000 0.453 108 N N -0.572 118.094 118.700 -0.057 0.000 2.540 108 N HA 0.312 5.052 4.740 -0.000 0.000 0.275 108 N C 0.341 175.825 175.510 -0.043 0.000 1.053 108 N CA -0.290 52.740 53.050 -0.032 0.000 0.876 108 N CB 1.480 39.941 38.487 -0.044 0.000 1.284 108 N HN 0.126 nan 8.380 nan 0.000 0.518 109 I N 1.607 122.178 120.570 0.001 0.000 2.502 109 I HA -0.252 3.918 4.170 -0.000 0.000 0.258 109 I C 2.060 178.042 176.117 -0.225 0.000 1.172 109 I CA 1.011 62.290 61.300 -0.036 0.000 1.430 109 I CB 0.112 38.181 38.000 0.114 0.000 1.086 109 I HN 0.661 nan 8.210 nan 0.000 0.440 110 E N 1.206 121.270 120.200 -0.226 0.000 2.110 110 E HA -0.246 4.104 4.350 -0.000 0.000 0.193 110 E C 1.754 178.121 176.600 -0.390 0.000 0.988 110 E CA 1.618 57.703 56.400 -0.524 0.000 0.804 110 E CB 0.045 29.603 29.700 -0.237 0.000 0.745 110 E HN 0.587 nan 8.360 nan 0.000 0.458 111 N N 0.346 118.908 118.700 -0.230 0.000 2.188 111 N HA -0.159 4.581 4.740 -0.000 0.000 0.184 111 N C 1.710 177.111 175.510 -0.181 0.000 1.018 111 N CA 0.903 53.850 53.050 -0.172 0.000 0.858 111 N CB -0.177 38.240 38.487 -0.117 0.000 0.989 111 N HN 0.107 nan 8.380 nan 0.000 0.426 112 L N 0.776 121.872 121.223 -0.212 0.000 2.012 112 L HA -0.096 4.244 4.340 -0.000 0.000 0.210 112 L C 1.756 178.409 176.870 -0.361 0.000 1.073 112 L CA 1.449 56.149 54.840 -0.233 0.000 0.748 112 L CB -0.571 41.349 42.059 -0.233 0.000 0.891 112 L HN -0.004 nan 8.230 nan 0.000 0.431 113 V N -0.130 119.455 119.914 -0.549 0.000 2.332 113 V HA -0.318 3.802 4.120 -0.000 0.000 0.248 113 V C 2.603 178.496 176.094 -0.335 0.000 1.055 113 V CA 2.198 64.109 62.300 -0.649 0.000 1.038 113 V CB -0.830 30.508 31.823 -0.807 0.000 0.651 113 V HN 0.473 nan 8.190 nan 0.000 0.450 114 K N -0.178 120.060 120.400 -0.271 0.000 2.097 114 K HA -0.152 4.168 4.320 -0.000 0.000 0.206 114 K C 2.384 178.943 176.600 -0.068 0.000 1.049 114 K CA 1.344 57.545 56.287 -0.142 0.000 0.933 114 K CB -0.242 32.184 32.500 -0.122 0.000 0.717 114 K HN 0.434 nan 8.250 nan 0.000 0.442 115 R N 0.421 120.891 120.500 -0.050 0.000 2.092 115 R HA -0.082 4.258 4.340 -0.000 0.000 0.231 115 R C 2.314 178.699 176.300 0.142 0.000 1.119 115 R CA 1.113 57.256 56.100 0.072 0.000 0.970 115 R CB -0.384 29.974 30.300 0.096 0.000 0.864 115 R HN 0.008 nan 8.270 nan 0.000 0.440 116 V N 1.032 120.990 119.914 0.073 0.000 2.307 116 V HA -0.212 3.908 4.120 -0.000 0.000 0.245 116 V C 2.458 178.493 176.094 -0.097 0.000 1.045 116 V CA 1.976 64.288 62.300 0.019 0.000 1.024 116 V CB -0.686 31.174 31.823 0.061 0.000 0.651 116 V HN 0.387 nan 8.190 nan 0.000 0.449 117 A N -0.089 122.700 122.820 -0.052 0.000 1.933 117 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 117 A C 1.928 179.501 177.584 -0.018 0.000 1.175 117 A CA 1.930 53.950 52.037 -0.029 0.000 0.628 117 A CB -0.591 18.401 19.000 -0.013 0.000 0.814 117 A HN 0.545 nan 8.150 nan 0.000 0.444 118 D N -0.910 119.483 120.400 -0.012 0.000 2.178 118 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 118 D C 2.023 178.333 176.300 0.017 0.000 0.980 118 D CA 1.637 55.650 54.000 0.022 0.000 0.842 118 D CB -0.275 40.549 40.800 0.040 0.000 0.948 118 D HN 0.642 nan 8.370 nan 0.000 0.472 119 Q N 0.043 119.785 119.800 -0.097 0.000 2.123 119 Q HA -0.027 4.313 4.340 -0.000 0.000 0.199 119 Q C 1.978 177.953 176.000 -0.040 0.000 0.966 119 Q CA 1.148 56.833 55.803 -0.196 0.000 0.845 119 Q CB -0.082 28.191 28.738 -0.776 0.000 0.907 119 Q HN 0.240 nan 8.270 nan 0.000 0.439 120 M N -0.335 119.222 119.600 -0.070 0.000 2.156 120 M HA -0.128 4.352 4.480 -0.000 0.000 0.264 120 M C 2.273 178.685 176.300 0.188 0.000 1.067 120 M CA 1.418 56.773 55.300 0.090 0.000 1.131 120 M CB -0.356 32.246 32.600 0.003 0.000 1.368 120 M HN 0.245 nan 8.290 nan 0.000 0.416 121 Q N 1.229 121.103 119.800 0.123 0.000 2.112 121 Q HA -0.276 4.064 4.340 -0.000 0.000 0.206 121 Q C 1.843 177.953 176.000 0.183 0.000 0.987 121 Q CA 1.971 57.848 55.803 0.123 0.000 0.858 121 Q CB -0.351 28.438 28.738 0.085 0.000 0.905 121 Q HN 0.666 nan 8.270 nan 0.000 0.420 122 Q N -1.006 118.946 119.800 0.254 0.000 2.224 122 Q HA -0.161 4.179 4.340 -0.000 0.000 0.203 122 Q C 0.818 177.024 176.000 0.344 0.000 0.970 122 Q CA 1.044 57.050 55.803 0.339 0.000 0.865 122 Q CB -0.026 28.881 28.738 0.282 0.000 0.922 122 Q HN 0.413 nan 8.270 nan 0.000 0.445 123 Y N 0.200 120.575 120.300 0.125 0.000 2.502 123 Y HA 0.023 4.573 4.550 -0.000 0.000 0.295 123 Y C 1.694 177.610 175.900 0.028 0.000 1.193 123 Y CA 1.182 59.314 58.100 0.054 0.000 1.295 123 Y CB 0.335 38.769 38.460 -0.043 0.000 1.059 123 Y HN 0.275 nan 8.280 nan 0.000 0.514 124 T N -4.715 109.923 114.554 0.140 0.000 3.044 124 T HA 0.099 4.449 4.350 -0.000 0.000 0.260 124 T C 1.255 175.923 174.700 -0.054 0.000 1.019 124 T CA 0.061 62.176 62.100 0.025 0.000 0.921 124 T CB 0.312 69.185 68.868 0.010 0.000 1.053 124 T HN 0.339 nan 8.240 nan 0.000 0.533 125 Q N -0.524 119.250 119.800 -0.044 0.000 2.245 125 Q HA 0.320 4.660 4.340 -0.000 0.000 0.250 125 Q C -0.969 174.772 176.000 -0.433 0.000 0.830 125 Q CA -0.300 55.364 55.803 -0.233 0.000 0.950 125 Q CB 0.757 29.332 28.738 -0.271 0.000 1.124 125 Q HN 0.620 nan 8.270 nan 0.000 0.502 126 Y N -0.228 120.015 120.300 -0.094 0.000 2.335 126 Y HA 0.571 5.121 4.550 0.000 0.000 0.338 126 Y C 0.740 176.567 175.900 -0.121 0.000 0.977 126 Y CA -0.762 57.273 58.100 -0.108 0.000 1.114 126 Y CB 1.681 40.054 38.460 -0.145 0.000 1.182 126 Y HN 0.041 nan 8.280 nan 0.000 0.463 127 G N 0.648 109.461 108.800 0.021 0.000 2.614 127 G HA2 0.380 4.340 3.960 -0.000 0.000 0.239 127 G HA3 0.380 4.340 3.960 -0.000 0.000 0.239 127 G C 0.855 175.746 174.900 -0.015 0.000 1.240 127 G CA 0.139 45.233 45.100 -0.010 0.000 0.842 127 G HN 1.309 nan 8.290 nan 0.000 0.584 128 G N -1.923 106.858 108.800 -0.031 0.000 2.157 128 G HA2 -0.000 3.960 3.960 -0.000 0.000 0.239 128 G HA3 -0.000 3.960 3.960 -0.000 0.000 0.239 128 G C 0.024 174.882 174.900 -0.070 0.000 0.982 128 G CA 0.467 45.541 45.100 -0.042 0.000 0.650 128 G HN 1.674 nan 8.290 nan 0.000 0.527 129 V N 0.655 120.518 119.914 -0.084 0.000 3.087 129 V HA 0.815 4.935 4.120 -0.000 0.000 0.306 129 V C -0.068 175.991 176.094 -0.059 0.000 1.187 129 V CA -0.500 61.729 62.300 -0.117 0.000 0.999 129 V CB 2.001 33.630 31.823 -0.325 0.000 1.049 129 V HN 0.821 nan 8.190 nan 0.000 0.431 130 R N 4.312 124.800 120.500 -0.021 0.000 2.668 130 R HA 0.758 5.098 4.340 -0.000 0.000 0.279 130 R C -2.844 173.466 176.300 0.017 0.000 0.976 130 R CA -1.875 54.223 56.100 -0.003 0.000 0.978 130 R CB 1.426 31.723 30.300 -0.005 0.000 1.133 130 R HN 0.392 nan 8.270 nan 0.000 0.484 131 P HA -0.042 nan 4.420 nan 0.000 0.269 131 P C -1.122 176.150 177.300 -0.047 0.000 1.217 131 P CA -0.004 63.124 63.100 0.047 0.000 0.783 131 P CB 0.188 31.928 31.700 0.067 0.000 0.898 132 Y N -0.194 120.110 120.300 0.006 0.000 2.442 132 Y HA 0.286 4.836 4.550 0.000 0.000 0.330 132 Y C 1.868 177.763 175.900 -0.008 0.000 1.129 132 Y CA 0.301 58.377 58.100 -0.040 0.000 1.365 132 Y CB -0.064 38.330 38.460 -0.110 0.000 1.233 132 Y HN 0.387 nan 8.280 nan 0.000 0.529 133 G N 3.349 112.230 108.800 0.135 0.000 3.541 133 G HA2 0.408 4.368 3.960 -0.000 0.000 0.253 133 G HA3 0.408 4.368 3.960 -0.000 0.000 0.253 133 G C -0.894 174.052 174.900 0.076 0.000 1.017 133 G CA -0.094 45.061 45.100 0.091 0.000 1.832 133 G HN 0.400 nan 8.290 nan 0.000 0.649 134 V N -0.156 119.806 119.914 0.080 0.000 2.808 134 V HA 0.549 4.669 4.120 -0.000 0.000 0.308 134 V C -0.299 175.805 176.094 0.016 0.000 1.099 134 V CA -0.792 61.528 62.300 0.033 0.000 0.920 134 V CB 2.219 34.048 31.823 0.010 0.000 1.014 134 V HN 0.289 nan 8.190 nan 0.000 0.425 135 S N 3.974 119.669 115.700 -0.007 0.000 2.537 135 S HA 0.899 5.369 4.470 -0.000 0.000 0.301 135 S C -0.919 173.640 174.600 -0.067 0.000 1.092 135 S CA -0.519 57.671 58.200 -0.016 0.000 1.048 135 S CB 1.542 64.738 63.200 -0.006 0.000 1.053 135 S HN 0.468 nan 8.310 nan 0.000 0.501 136 L N 2.312 123.486 121.223 -0.082 0.000 2.370 136 L HA 0.658 4.998 4.340 -0.000 0.000 0.266 136 L C -0.831 175.937 176.870 -0.172 0.000 1.002 136 L CA -0.395 54.309 54.840 -0.228 0.000 0.818 136 L CB 1.240 43.039 42.059 -0.434 0.000 1.325 136 L HN 0.537 nan 8.230 nan 0.000 0.418 137 I N 1.549 121.979 120.570 -0.234 0.000 2.412 137 I HA 0.446 4.616 4.170 -0.000 0.000 0.296 137 I C -0.968 175.014 176.117 -0.224 0.000 0.987 137 I CA -0.214 61.026 61.300 -0.101 0.000 1.180 137 I CB 1.243 39.206 38.000 -0.061 0.000 1.340 137 I HN 0.315 nan 8.210 nan 0.000 0.455 138 F N 4.345 124.385 119.950 0.149 0.000 2.443 138 F HA 0.763 5.290 4.527 -0.000 0.000 0.335 138 F C 0.309 176.235 175.800 0.210 0.000 1.104 138 F CA -0.563 57.537 58.000 0.166 0.000 1.013 138 F CB 1.840 40.952 39.000 0.185 0.000 1.136 138 F HN 0.413 nan 8.300 nan 0.000 0.470 139 A N 1.922 124.965 122.820 0.371 0.000 2.427 139 A HA 0.926 5.246 4.320 -0.000 0.000 0.298 139 A C -0.465 177.363 177.584 0.407 0.000 1.036 139 A CA -0.113 52.120 52.037 0.327 0.000 0.701 139 A CB 1.456 20.616 19.000 0.267 0.000 1.250 139 A HN 1.109 nan 8.150 nan 0.000 0.412 140 G N 0.080 109.064 108.800 0.307 0.000 2.428 140 G HA2 0.536 4.496 3.960 -0.000 0.000 0.304 140 G HA3 0.536 4.496 3.960 -0.000 0.000 0.304 140 G C -1.761 173.228 174.900 0.149 0.000 1.303 140 G CA -0.534 44.743 45.100 0.296 0.000 0.825 140 G HN 0.804 nan 8.290 nan 0.000 0.484 141 I N 1.515 122.170 120.570 0.142 0.000 2.465 141 I HA 0.477 4.647 4.170 -0.000 0.000 0.291 141 I C -0.920 175.216 176.117 0.033 0.000 1.014 141 I CA -0.741 60.589 61.300 0.051 0.000 1.093 141 I CB 2.230 40.230 38.000 0.000 0.000 1.267 141 I HN 0.801 nan 8.210 nan 0.000 0.431 142 D N 3.115 123.516 120.400 0.002 0.000 2.837 142 D HA 0.189 4.829 4.640 -0.000 0.000 0.294 142 D C 0.154 176.424 176.300 -0.050 0.000 1.158 142 D CA -0.548 53.437 54.000 -0.025 0.000 1.073 142 D CB 0.592 41.402 40.800 0.016 0.000 1.419 142 D HN 0.402 nan 8.370 nan 0.000 0.584 143 Q N -0.955 118.814 119.800 -0.052 0.000 2.364 143 Q HA 0.035 4.375 4.340 -0.000 0.000 0.207 143 Q C 1.463 177.440 176.000 -0.038 0.000 0.970 143 Q CA 0.846 56.617 55.803 -0.054 0.000 0.888 143 Q CB -0.193 28.511 28.738 -0.056 0.000 0.951 143 Q HN 0.439 nan 8.270 nan 0.000 0.469 144 I N -0.883 119.673 120.570 -0.023 0.000 2.584 144 I HA 0.030 4.200 4.170 -0.000 0.000 0.255 144 I C 1.172 177.275 176.117 -0.023 0.000 1.145 144 I CA 1.010 62.300 61.300 -0.016 0.000 1.462 144 I CB 0.233 38.236 38.000 0.004 0.000 1.102 144 I HN 0.209 nan 8.210 nan 0.000 0.433 145 G N -0.776 108.008 108.800 -0.025 0.000 2.320 145 G HA2 0.061 4.021 3.960 -0.000 0.000 0.274 145 G HA3 0.061 4.021 3.960 -0.000 0.000 0.274 145 G C -3.025 171.852 174.900 -0.038 0.000 1.324 145 G CA -1.077 43.998 45.100 -0.041 0.000 0.957 145 G HN -0.224 nan 8.290 nan 0.000 0.481 146 P HA 0.422 nan 4.420 nan 0.000 0.268 146 P C -0.547 176.724 177.300 -0.048 0.000 1.204 146 P CA 0.099 63.155 63.100 -0.073 0.000 0.768 146 P CB 0.533 32.142 31.700 -0.151 0.000 0.842 147 R N 2.530 123.030 120.500 -0.001 0.000 2.750 147 R HA 0.738 5.078 4.340 -0.000 0.000 0.281 147 R C -1.175 175.110 176.300 -0.025 0.000 0.972 147 R CA -1.101 54.977 56.100 -0.038 0.000 0.912 147 R CB 1.510 31.898 30.300 0.147 0.000 1.187 147 R HN 0.360 nan 8.270 nan 0.000 0.464 148 L N 2.076 123.157 121.223 -0.237 0.000 2.476 148 L HA 0.589 4.929 4.340 -0.000 0.000 0.269 148 L C -1.784 174.932 176.870 -0.258 0.000 0.965 148 L CA -0.325 54.462 54.840 -0.088 0.000 0.845 148 L CB 1.323 43.368 42.059 -0.024 0.000 1.259 148 L HN 0.541 nan 8.230 nan 0.000 0.403 149 F N 2.624 122.724 119.950 0.250 0.000 2.588 149 F HA 0.616 5.143 4.527 -0.000 0.000 0.314 149 F C -0.345 175.652 175.800 0.329 0.000 1.069 149 F CA -0.614 57.557 58.000 0.285 0.000 0.931 149 F CB 2.089 41.223 39.000 0.224 0.000 1.260 149 F HN 0.597 nan 8.300 nan 0.000 0.465 150 D N 0.160 120.902 120.400 0.571 0.000 2.414 150 D HA 0.587 5.227 4.640 -0.000 0.000 0.241 150 D C -1.359 175.144 176.300 0.339 0.000 1.008 150 D CA -0.754 53.471 54.000 0.375 0.000 1.001 150 D CB 1.853 42.799 40.800 0.242 0.000 1.277 150 D HN 0.652 nan 8.370 nan 0.000 0.538 151 C N 1.752 121.190 119.300 0.230 0.000 2.871 151 C HA 0.557 5.017 4.460 -0.000 0.000 0.378 151 C C -1.648 173.410 174.990 0.112 0.000 1.052 151 C CA -0.435 58.694 59.018 0.186 0.000 1.250 151 C CB 0.485 28.380 27.740 0.258 0.000 1.689 151 C HN 0.814 nan 8.230 nan 0.000 0.506 152 D N 4.718 125.173 120.400 0.090 0.000 2.506 152 D HA 0.560 5.200 4.640 -0.000 0.000 0.254 152 D C -2.195 174.140 176.300 0.059 0.000 1.089 152 D CA -1.604 52.436 54.000 0.066 0.000 1.050 152 D CB 0.961 41.800 40.800 0.065 0.000 1.221 152 D HN 0.227 nan 8.370 nan 0.000 0.589 153 P HA -0.009 nan 4.420 nan 0.000 0.221 153 P C 0.859 178.207 177.300 0.080 0.000 1.145 153 P CA 2.030 65.179 63.100 0.082 0.000 0.795 153 P CB 0.010 31.757 31.700 0.079 0.000 0.775 154 A N -1.079 121.774 122.820 0.055 0.000 2.208 154 A HA 0.413 4.733 4.320 -0.000 0.000 0.209 154 A C 1.686 179.301 177.584 0.051 0.000 1.161 154 A CA 0.804 52.868 52.037 0.044 0.000 0.782 154 A CB -1.161 17.851 19.000 0.020 0.000 0.816 154 A HN 0.238 nan 8.150 nan 0.000 0.477 155 G N -1.089 107.744 108.800 0.054 0.000 2.136 155 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.242 155 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.242 155 G C 0.278 175.204 174.900 0.043 0.000 0.989 155 G CA 0.400 45.526 45.100 0.044 0.000 0.682 155 G HN 0.565 nan 8.290 nan 0.000 0.522 156 T N 1.252 115.837 114.554 0.051 0.000 2.794 156 T HA 0.551 4.901 4.350 -0.000 0.000 0.296 156 T C 0.752 175.501 174.700 0.081 0.000 0.949 156 T CA 0.577 62.710 62.100 0.055 0.000 1.101 156 T CB 1.042 69.942 68.868 0.053 0.000 0.905 156 T HN 0.947 nan 8.240 nan 0.000 0.516 157 I N 1.268 121.885 120.570 0.078 0.000 2.646 157 I HA 0.752 4.922 4.170 -0.000 0.000 0.299 157 I C -0.714 175.476 176.117 0.123 0.000 1.036 157 I CA -1.023 60.352 61.300 0.125 0.000 1.074 157 I CB 2.208 40.261 38.000 0.089 0.000 1.258 157 I HN 0.398 nan 8.210 nan 0.000 0.430 158 N N 2.452 121.254 118.700 0.170 0.000 2.242 158 N HA 0.361 5.101 4.740 -0.000 0.000 0.292 158 N C -1.700 173.780 175.510 -0.051 0.000 1.125 158 N CA -0.853 52.173 53.050 -0.040 0.000 0.783 158 N CB 2.287 40.594 38.487 -0.300 0.000 1.558 158 N HN 0.750 nan 8.380 nan 0.000 0.472 159 E N 1.174 121.222 120.200 -0.252 0.000 2.204 159 E HA 0.374 4.724 4.350 -0.000 0.000 0.276 159 E C -1.388 174.845 176.600 -0.611 0.000 0.974 159 E CA -0.357 55.752 56.400 -0.486 0.000 0.815 159 E CB 0.841 30.221 29.700 -0.533 0.000 1.119 159 E HN 0.462 nan 8.360 nan 0.000 0.393 160 Y N 1.698 121.848 120.300 -0.251 0.000 2.605 160 Y HA 0.281 4.830 4.550 -0.000 0.000 0.343 160 Y C 0.800 176.586 175.900 -0.189 0.000 1.036 160 Y CA -0.826 57.170 58.100 -0.173 0.000 1.065 160 Y CB 1.888 40.267 38.460 -0.135 0.000 1.288 160 Y HN 0.456 nan 8.280 nan 0.000 0.481 161 K N 1.029 121.429 120.400 0.000 0.000 2.202 161 K HA 0.495 4.815 4.320 -0.000 0.000 0.201 161 K C -0.194 176.238 176.600 -0.279 0.000 1.051 161 K CA 0.780 56.995 56.287 -0.120 0.000 0.977 161 K CB 0.513 32.925 32.500 -0.146 0.000 0.792 161 K HN 0.582 nan 8.250 nan 0.000 0.469 162 A N 0.142 122.783 122.820 -0.299 0.000 2.594 162 A HA 0.631 4.951 4.320 -0.000 0.000 0.295 162 A C -0.920 176.499 177.584 -0.276 0.000 1.071 162 A CA -0.499 51.347 52.037 -0.318 0.000 0.685 162 A CB 2.114 20.784 19.000 -0.551 0.000 1.285 162 A HN -0.045 nan 8.150 nan 0.000 0.405 163 T N -1.076 113.296 114.554 -0.302 0.000 2.722 163 T HA 0.753 5.103 4.350 -0.000 0.000 0.314 163 T C -1.556 172.971 174.700 -0.289 0.000 1.675 163 T CA 0.449 62.270 62.100 -0.465 0.000 1.003 163 T CB 1.289 69.496 68.868 -1.102 0.000 1.602 163 T HN 2.448 nan 8.240 nan 0.000 0.496 164 A N 1.530 124.189 122.820 -0.267 0.000 2.587 164 A HA 0.941 5.261 4.320 -0.000 0.000 0.293 164 A C -1.218 176.280 177.584 -0.142 0.000 1.087 164 A CA -0.765 51.173 52.037 -0.165 0.000 0.692 164 A CB 1.140 20.070 19.000 -0.116 0.000 1.291 164 A HN 1.264 nan 8.150 nan 0.000 0.407 165 I N -2.099 118.409 120.570 -0.104 0.000 3.074 165 I HA 0.955 5.125 4.170 -0.000 0.000 0.310 165 I C 0.311 176.392 176.117 -0.060 0.000 1.153 165 I CA -0.401 60.854 61.300 -0.076 0.000 0.993 165 I CB 2.037 39.993 38.000 -0.073 0.000 1.237 165 I HN 2.062 nan 8.210 nan 0.000 0.443 166 G N 2.394 111.169 108.800 -0.042 0.000 2.549 166 G HA2 -0.167 3.793 3.960 -0.000 0.000 0.404 166 G HA3 -0.167 3.793 3.960 -0.000 0.000 0.404 166 G C 0.345 175.228 174.900 -0.027 0.000 1.292 166 G CA 0.065 45.144 45.100 -0.035 0.000 0.935 166 G HN 1.469 nan 8.290 nan 0.000 0.512 167 S N -1.089 114.596 115.700 -0.024 0.000 2.382 167 S HA 0.117 4.587 4.470 -0.000 0.000 0.228 167 S C 2.230 176.819 174.600 -0.019 0.000 1.027 167 S CA 2.089 60.279 58.200 -0.017 0.000 0.991 167 S CB -0.288 62.903 63.200 -0.016 0.000 0.823 167 S HN 2.189 nan 8.310 nan 0.000 0.469 168 G N 1.138 109.921 108.800 -0.028 0.000 3.233 168 G HA2 0.168 4.128 3.960 -0.000 0.000 0.227 168 G HA3 0.168 4.128 3.960 -0.000 0.000 0.227 168 G C 0.941 175.822 174.900 -0.031 0.000 1.175 168 G CA 0.048 45.131 45.100 -0.029 0.000 0.781 168 G HN 0.565 nan 8.290 nan 0.000 0.542 169 K N 0.833 121.214 120.400 -0.032 0.000 2.032 169 K HA -0.234 4.086 4.320 -0.000 0.000 0.218 169 K C 1.640 178.226 176.600 -0.024 0.000 1.054 169 K CA 2.114 58.377 56.287 -0.039 0.000 0.941 169 K CB -0.117 32.361 32.500 -0.036 0.000 0.720 169 K HN 0.131 nan 8.250 nan 0.000 0.449 170 D N 0.066 120.461 120.400 -0.007 0.000 2.097 170 D HA -0.109 4.531 4.640 -0.000 0.000 0.195 170 D C 1.889 178.203 176.300 0.024 0.000 0.989 170 D CA 1.452 55.458 54.000 0.009 0.000 0.827 170 D CB -0.443 40.366 40.800 0.014 0.000 0.966 170 D HN 0.431 nan 8.370 nan 0.000 0.456 171 A N 0.812 123.645 122.820 0.022 0.000 1.849 171 A HA -0.203 4.117 4.320 -0.000 0.000 0.217 171 A C 2.568 180.189 177.584 0.062 0.000 1.202 171 A CA 2.015 54.077 52.037 0.041 0.000 0.629 171 A CB -1.066 17.945 19.000 0.019 0.000 0.834 171 A HN 0.133 nan 8.150 nan 0.000 0.447 172 V N -0.427 119.493 119.914 0.009 0.000 2.277 172 V HA -0.304 3.816 4.120 -0.000 0.000 0.253 172 V C 2.539 178.674 176.094 0.068 0.000 1.067 172 V CA 2.290 64.588 62.300 -0.005 0.000 1.047 172 V CB -0.976 30.812 31.823 -0.059 0.000 0.649 172 V HN 0.386 nan 8.190 nan 0.000 0.447 173 V N 0.687 120.623 119.914 0.038 0.000 2.323 173 V HA -0.190 3.930 4.120 -0.000 0.000 0.244 173 V C 2.661 178.803 176.094 0.079 0.000 1.041 173 V CA 2.080 64.400 62.300 0.033 0.000 1.025 173 V CB -0.543 31.275 31.823 -0.009 0.000 0.656 173 V HN 0.779 nan 8.190 nan 0.000 0.451 174 S N 0.210 115.962 115.700 0.086 0.000 2.368 174 S HA -0.262 4.208 4.470 -0.000 0.000 0.225 174 S C 1.970 176.640 174.600 0.117 0.000 1.030 174 S CA 1.669 59.920 58.200 0.085 0.000 0.999 174 S CB -0.891 62.351 63.200 0.070 0.000 0.844 174 S HN 0.491 nan 8.310 nan 0.000 0.459 175 F N 2.537 122.495 119.950 0.013 0.000 2.091 175 F HA -0.034 4.493 4.527 -0.000 0.000 0.299 175 F C 2.007 177.832 175.800 0.041 0.000 1.103 175 F CA 1.457 59.471 58.000 0.023 0.000 1.228 175 F CB -0.427 38.583 39.000 0.017 0.000 0.984 175 F HN 0.140 nan 8.300 nan 0.000 0.477 176 L N -0.111 121.324 121.223 0.353 0.000 2.156 176 L HA -0.153 4.187 4.340 -0.000 0.000 0.208 176 L C 2.440 179.400 176.870 0.151 0.000 1.095 176 L CA 0.999 56.004 54.840 0.275 0.000 0.770 176 L CB -0.745 41.434 42.059 0.199 0.000 0.914 176 L HN 0.155 nan 8.230 nan 0.000 0.439 177 E N 0.808 121.061 120.200 0.090 0.000 2.097 177 E HA -0.277 4.073 4.350 -0.000 0.000 0.196 177 E C 2.180 178.801 176.600 0.034 0.000 1.000 177 E CA 1.914 58.350 56.400 0.060 0.000 0.804 177 E CB -0.130 29.595 29.700 0.041 0.000 0.740 177 E HN 0.645 nan 8.360 nan 0.000 0.454 178 R N 0.298 120.780 120.500 -0.030 0.000 2.156 178 R HA 0.087 4.427 4.340 -0.000 0.000 0.207 178 R C 1.807 178.041 176.300 -0.109 0.000 1.040 178 R CA 0.613 56.666 56.100 -0.077 0.000 1.013 178 R CB 0.020 30.253 30.300 -0.112 0.000 0.931 178 R HN -0.041 nan 8.270 nan 0.000 0.465 179 E N 0.510 120.608 120.200 -0.169 0.000 2.340 179 E HA -0.023 4.327 4.350 -0.000 0.000 0.194 179 E C -0.428 176.184 176.600 0.020 0.000 0.996 179 E CA -0.021 56.283 56.400 -0.161 0.000 0.869 179 E CB 0.063 29.509 29.700 -0.424 0.000 0.835 179 E HN 0.260 nan 8.360 nan 0.000 0.493 180 Y N 2.356 122.660 120.300 0.007 0.000 2.526 180 Y HA 0.075 4.625 4.550 0.000 0.000 0.330 180 Y C -0.032 175.888 175.900 0.035 0.000 1.156 180 Y CA 0.104 58.234 58.100 0.051 0.000 1.419 180 Y CB 0.419 38.919 38.460 0.067 0.000 1.250 180 Y HN -0.382 nan 8.280 nan 0.000 0.540 181 K N 5.105 125.028 120.400 -0.795 0.000 2.375 181 K HA 0.272 4.592 4.320 -0.000 0.000 0.249 181 K C -0.859 175.143 176.600 -0.997 0.000 0.942 181 K CA -0.839 55.049 56.287 -0.664 0.000 0.806 181 K CB 1.722 34.053 32.500 -0.281 0.000 1.227 181 K HN 0.803 nan 8.250 nan 0.000 0.430 182 E N 0.851 120.783 120.200 -0.446 0.000 2.404 182 E HA 0.064 4.414 4.350 -0.000 0.000 0.261 182 E C -0.321 176.223 176.600 -0.092 0.000 1.074 182 E CA 0.120 56.434 56.400 -0.143 0.000 0.917 182 E CB 0.170 29.898 29.700 0.045 0.000 0.965 182 E HN 0.530 nan 8.360 nan 0.000 0.433 183 N N 0.099 118.804 118.700 0.009 0.000 2.776 183 N HA -0.196 4.544 4.740 -0.000 0.000 0.250 183 N C -0.821 174.722 175.510 0.055 0.000 1.112 183 N CA -0.168 52.907 53.050 0.043 0.000 0.733 183 N CB -1.152 37.348 38.487 0.022 0.000 1.097 183 N HN 0.347 nan 8.380 nan 0.000 0.558 184 L N 0.938 122.191 121.223 0.050 0.000 2.467 184 L HA 0.265 4.605 4.340 -0.000 0.000 0.270 184 L C -1.411 175.540 176.870 0.136 0.000 1.205 184 L CA -1.266 53.606 54.840 0.053 0.000 0.828 184 L CB 0.019 42.084 42.059 0.009 0.000 1.101 184 L HN -0.065 nan 8.230 nan 0.000 0.479 185 P HA -0.004 nan 4.420 nan 0.000 0.272 185 P C 0.229 177.474 177.300 -0.090 0.000 1.240 185 P CA -0.305 62.842 63.100 0.078 0.000 0.791 185 P CB 0.687 32.413 31.700 0.044 0.000 0.978 186 E N 1.322 121.370 120.200 -0.254 0.000 2.049 186 E HA -0.273 4.077 4.350 -0.000 0.000 0.198 186 E C 1.878 178.267 176.600 -0.352 0.000 1.007 186 E CA 1.607 57.548 56.400 -0.765 0.000 0.809 186 E CB -0.165 29.222 29.700 -0.522 0.000 0.749 186 E HN 0.369 nan 8.360 nan 0.000 0.450 187 K N 0.405 120.765 120.400 -0.068 0.000 2.044 187 K HA -0.238 4.082 4.320 -0.000 0.000 0.210 187 K C 1.992 178.665 176.600 0.121 0.000 1.049 187 K CA 1.983 58.353 56.287 0.139 0.000 0.927 187 K CB -0.082 32.502 32.500 0.140 0.000 0.713 187 K HN 0.191 nan 8.250 nan 0.000 0.443 188 E N -0.367 119.853 120.200 0.033 0.000 2.204 188 E HA -0.161 4.189 4.350 -0.000 0.000 0.194 188 E C 1.862 178.464 176.600 0.003 0.000 0.989 188 E CA 0.801 57.221 56.400 0.034 0.000 0.824 188 E CB -0.009 29.701 29.700 0.018 0.000 0.756 188 E HN 0.446 nan 8.360 nan 0.000 0.477 189 A N 0.834 123.609 122.820 -0.075 0.000 1.872 189 A HA -0.106 4.214 4.320 -0.000 0.000 0.214 189 A C 2.486 180.012 177.584 -0.097 0.000 1.187 189 A CA 0.889 52.886 52.037 -0.067 0.000 0.614 189 A CB -0.574 18.341 19.000 -0.141 0.000 0.826 189 A HN 0.100 nan 8.150 nan 0.000 0.442 190 V N 0.072 119.853 119.914 -0.221 0.000 2.332 190 V HA -0.259 3.861 4.120 -0.000 0.000 0.248 190 V C 2.715 178.681 176.094 -0.213 0.000 1.055 190 V CA 2.536 64.620 62.300 -0.360 0.000 1.038 190 V CB -1.501 29.851 31.823 -0.785 0.000 0.651 190 V HN 0.593 nan 8.190 nan 0.000 0.450 191 T N 0.507 115.066 114.554 0.007 0.000 2.652 191 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 191 T C 1.919 176.663 174.700 0.074 0.000 1.039 191 T CA 1.972 64.159 62.100 0.144 0.000 1.153 191 T CB -0.405 68.577 68.868 0.190 0.000 0.863 191 T HN 0.314 nan 8.240 nan 0.000 0.428 192 L N 1.391 122.660 121.223 0.077 0.000 2.042 192 L HA 0.044 4.384 4.340 -0.000 0.000 0.210 192 L C 2.543 179.449 176.870 0.061 0.000 1.076 192 L CA 2.130 57.049 54.840 0.131 0.000 0.749 192 L CB -1.234 40.921 42.059 0.161 0.000 0.893 192 L HN 0.302 nan 8.230 nan 0.000 0.432 193 G N -0.093 108.706 108.800 -0.002 0.000 2.446 193 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.217 193 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.217 193 G C 1.553 176.373 174.900 -0.134 0.000 1.168 193 G CA 0.967 46.026 45.100 -0.068 0.000 0.771 193 G HN 0.370 nan 8.290 nan 0.000 0.551 194 I N 0.981 121.477 120.570 -0.122 0.000 2.208 194 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 194 I C 2.557 178.591 176.117 -0.138 0.000 1.097 194 I CA 1.405 62.641 61.300 -0.107 0.000 1.363 194 I CB -0.813 37.167 38.000 -0.034 0.000 1.051 194 I HN 0.233 nan 8.210 nan 0.000 0.413 195 K N 0.799 121.116 120.400 -0.138 0.000 2.057 195 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 195 K C 2.212 178.395 176.600 -0.694 0.000 1.050 195 K CA 1.347 57.497 56.287 -0.228 0.000 0.935 195 K CB 0.019 32.517 32.500 -0.002 0.000 0.715 195 K HN 0.254 nan 8.250 nan 0.000 0.439 196 A N 1.024 123.337 122.820 -0.845 0.000 1.902 196 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 196 A C 2.005 179.248 177.584 -0.568 0.000 1.181 196 A CA 1.232 52.595 52.037 -1.124 0.000 0.623 196 A CB -0.524 18.190 19.000 -0.476 0.000 0.818 196 A HN 0.334 nan 8.150 nan 0.000 0.443 197 L N -0.205 120.814 121.223 -0.340 0.000 2.027 197 L HA -0.100 4.240 4.340 -0.000 0.000 0.206 197 L C 2.285 179.046 176.870 -0.181 0.000 1.074 197 L CA 2.064 56.779 54.840 -0.208 0.000 0.745 197 L CB -0.434 41.535 42.059 -0.151 0.000 0.898 197 L HN 0.313 nan 8.230 nan 0.000 0.433 198 K N -0.660 119.629 120.400 -0.186 0.000 2.103 198 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 198 K C 2.143 178.675 176.600 -0.113 0.000 1.048 198 K CA 1.606 57.819 56.287 -0.124 0.000 0.930 198 K CB -0.366 32.078 32.500 -0.093 0.000 0.716 198 K HN 0.578 nan 8.250 nan 0.000 0.444 199 S N 0.718 116.309 115.700 -0.182 0.000 2.442 199 S HA -0.127 4.343 4.470 -0.000 0.000 0.236 199 S C 1.932 176.507 174.600 -0.042 0.000 1.007 199 S CA 1.539 59.690 58.200 -0.083 0.000 0.965 199 S CB -0.283 62.877 63.200 -0.067 0.000 0.773 199 S HN 0.316 nan 8.310 nan 0.000 0.504 200 S N 0.446 116.101 115.700 -0.075 0.000 2.528 200 S HA 0.290 4.760 4.470 -0.000 0.000 0.219 200 S C 0.546 175.126 174.600 -0.033 0.000 0.985 200 S CA -0.496 57.678 58.200 -0.044 0.000 0.914 200 S CB -0.523 62.642 63.200 -0.059 0.000 0.776 200 S HN 0.271 nan 8.310 nan 0.000 0.526 201 L N 2.584 123.784 121.223 -0.038 0.000 2.473 201 L HA 0.312 4.652 4.340 -0.000 0.000 0.268 201 L C 1.730 178.592 176.870 -0.013 0.000 1.215 201 L CA 0.309 55.133 54.840 -0.027 0.000 0.823 201 L CB -0.141 41.901 42.059 -0.029 0.000 1.099 201 L HN 0.302 nan 8.230 nan 0.000 0.483 202 E N 0.811 121.004 120.200 -0.010 0.000 2.478 202 E HA -0.096 4.254 4.350 -0.000 0.000 0.198 202 E C -0.323 176.277 176.600 -0.001 0.000 1.046 202 E CA 0.390 56.788 56.400 -0.005 0.000 0.870 202 E CB 0.271 29.968 29.700 -0.005 0.000 0.818 202 E HN 0.620 nan 8.360 nan 0.000 0.527 203 E N -2.435 117.764 120.200 -0.001 0.000 7.552 203 E HA -0.175 4.175 4.350 -0.000 0.000 0.415 203 E C 0.364 176.965 176.600 0.002 0.000 0.495 203 E CA 0.304 56.706 56.400 0.003 0.000 0.933 203 E CB -1.079 28.625 29.700 0.007 0.000 0.951 203 E HN 0.329 nan 8.360 nan 0.000 0.262 204 G N 3.190 111.991 108.800 0.002 0.000 2.353 204 G HA2 -0.408 3.552 3.960 -0.000 0.000 0.258 204 G HA3 -0.408 3.552 3.960 -0.000 0.000 0.258 204 G C 0.245 175.144 174.900 -0.001 0.000 1.013 204 G CA 0.748 45.849 45.100 0.001 0.000 0.622 204 G HN 0.662 nan 8.290 nan 0.000 0.535 205 E N 1.439 121.637 120.200 -0.003 0.000 2.289 205 E HA 0.446 4.796 4.350 -0.000 0.000 0.278 205 E C 0.175 176.770 176.600 -0.008 0.000 1.032 205 E CA -0.113 56.284 56.400 -0.006 0.000 0.854 205 E CB 0.396 30.091 29.700 -0.008 0.000 1.046 205 E HN 0.604 nan 8.360 nan 0.000 0.409 206 E N 2.207 122.402 120.200 -0.008 0.000 2.264 206 E HA 0.367 4.717 4.350 -0.000 0.000 0.260 206 E C -1.096 175.497 176.600 -0.012 0.000 0.961 206 E CA -1.044 55.351 56.400 -0.008 0.000 0.834 206 E CB 1.432 31.130 29.700 -0.004 0.000 1.230 206 E HN 0.224 nan 8.360 nan 0.000 0.412 207 L N 2.038 123.254 121.223 -0.011 0.000 2.276 207 L HA 0.228 4.568 4.340 -0.000 0.000 0.286 207 L C -0.465 176.401 176.870 -0.007 0.000 1.024 207 L CA -0.207 54.624 54.840 -0.015 0.000 0.826 207 L CB 0.404 42.450 42.059 -0.021 0.000 1.211 207 L HN 0.410 nan 8.230 nan 0.000 0.422 208 K N 4.822 125.217 120.400 -0.008 0.000 2.997 208 K HA 0.723 5.043 4.320 -0.000 0.000 0.249 208 K C -0.009 176.591 176.600 0.000 0.000 1.284 208 K CA 0.077 56.362 56.287 -0.002 0.000 1.245 208 K CB 0.075 32.573 32.500 -0.003 0.000 1.670 208 K HN 0.716 nan 8.250 nan 0.000 0.385 209 A N 0.819 123.642 122.820 0.005 0.000 1.856 209 A HA -0.081 4.239 4.320 -0.000 0.000 0.234 209 A C -2.456 175.126 177.584 -0.003 0.000 1.328 209 A CA -0.763 51.282 52.037 0.013 0.000 0.673 209 A CB -1.602 17.412 19.000 0.023 0.000 1.190 209 A HN 0.566 nan 8.150 nan 0.000 0.248 210 P HA 0.473 nan 4.420 nan 0.000 0.277 210 P C 0.149 177.423 177.300 -0.042 0.000 1.276 210 P CA -0.291 62.784 63.100 -0.042 0.000 0.788 210 P CB 0.485 32.143 31.700 -0.071 0.000 1.114 211 E N -0.205 119.960 120.200 -0.058 0.000 2.301 211 E HA 0.480 4.830 4.350 -0.000 0.000 0.275 211 E C -0.460 176.070 176.600 -0.117 0.000 1.030 211 E CA -0.288 56.075 56.400 -0.061 0.000 0.852 211 E CB 0.521 30.187 29.700 -0.056 0.000 1.060 211 E HN 0.294 nan 8.360 nan 0.000 0.401 212 I N 1.703 122.181 120.570 -0.152 0.000 2.569 212 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 212 I C -0.791 175.161 176.117 -0.276 0.000 1.088 212 I CA -0.752 60.346 61.300 -0.335 0.000 1.047 212 I CB 2.034 39.631 38.000 -0.672 0.000 1.237 212 I HN 0.495 nan 8.210 nan 0.000 0.421 213 A N 3.926 126.636 122.820 -0.183 0.000 2.539 213 A HA 0.940 5.260 4.320 -0.000 0.000 0.296 213 A C -0.760 176.941 177.584 0.195 0.000 1.073 213 A CA -0.485 51.602 52.037 0.083 0.000 0.700 213 A CB 2.092 21.176 19.000 0.139 0.000 1.296 213 A HN 0.753 nan 8.150 nan 0.000 0.405 214 S N 0.556 116.465 115.700 0.349 0.000 2.607 214 S HA 0.842 5.312 4.470 -0.000 0.000 0.273 214 S C -1.037 173.551 174.600 -0.021 0.000 1.148 214 S CA -0.537 57.818 58.200 0.257 0.000 0.833 214 S CB 1.377 64.768 63.200 0.319 0.000 1.130 214 S HN 1.636 nan 8.310 nan 0.000 0.470 215 I N 1.649 122.102 120.570 -0.194 0.000 2.752 215 I HA 0.656 4.826 4.170 -0.000 0.000 0.295 215 I C -1.094 174.941 176.117 -0.137 0.000 1.219 215 I CA -0.290 60.807 61.300 -0.339 0.000 1.030 215 I CB 2.312 39.774 38.000 -0.896 0.000 1.259 215 I HN 1.112 nan 8.210 nan 0.000 0.423 216 T N 3.106 117.628 114.554 -0.054 0.000 2.924 216 T HA 0.561 4.911 4.350 -0.000 0.000 0.291 216 T C -0.375 174.299 174.700 -0.044 0.000 1.045 216 T CA -0.756 61.310 62.100 -0.058 0.000 1.015 216 T CB 1.705 70.608 68.868 0.058 0.000 1.103 216 T HN 0.284 nan 8.240 nan 0.000 0.496 217 V N 2.157 122.034 119.914 -0.061 0.000 2.584 217 V HA 0.388 4.508 4.120 -0.000 0.000 0.303 217 V C 1.777 177.866 176.094 -0.008 0.000 1.035 217 V CA 1.650 63.924 62.300 -0.042 0.000 1.172 217 V CB -0.218 31.573 31.823 -0.052 0.000 0.896 217 V HN 1.521 nan 8.190 nan 0.000 0.486 218 G N 3.729 112.529 108.800 -0.000 0.000 2.213 218 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.226 218 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.226 218 G C 0.120 175.066 174.900 0.076 0.000 0.992 218 G CA 0.044 45.157 45.100 0.020 0.000 0.632 218 G HN 0.616 nan 8.290 nan 0.000 0.511 219 N N 0.029 118.792 118.700 0.104 0.000 2.531 219 N HA 0.588 5.328 4.740 -0.000 0.000 0.290 219 N C -0.149 175.499 175.510 0.230 0.000 1.257 219 N CA -0.495 52.639 53.050 0.139 0.000 0.863 219 N CB 1.189 39.722 38.487 0.077 0.000 1.320 219 N HN 0.305 nan 8.380 nan 0.000 0.538 220 K N -0.053 120.422 120.400 0.124 0.000 2.132 220 K HA 0.318 4.638 4.320 -0.000 0.000 0.241 220 K C -0.521 176.083 176.600 0.007 0.000 1.000 220 K CA -0.514 55.753 56.287 -0.035 0.000 0.911 220 K CB 0.655 33.073 32.500 -0.136 0.000 1.093 220 K HN 0.370 nan 8.250 nan 0.000 0.460 221 Y N 1.459 121.732 120.300 -0.045 0.000 2.597 221 Y HA -0.060 4.490 4.550 -0.000 0.000 0.336 221 Y C 0.611 176.536 175.900 0.042 0.000 1.216 221 Y CA 0.406 58.521 58.100 0.025 0.000 1.463 221 Y CB 0.554 39.018 38.460 0.007 0.000 1.303 221 Y HN 0.453 nan 8.280 nan 0.000 0.576 222 R N 2.933 123.599 120.500 0.277 0.000 2.494 222 R HA 0.654 4.994 4.340 -0.000 0.000 0.305 222 R C -1.915 174.573 176.300 0.314 0.000 0.959 222 R CA -0.824 55.417 56.100 0.235 0.000 0.864 222 R CB 0.942 31.337 30.300 0.158 0.000 1.159 222 R HN 0.446 nan 8.270 nan 0.000 0.446 223 I N 3.695 124.400 120.570 0.225 0.000 2.342 223 I HA 0.168 4.338 4.170 -0.000 0.000 0.291 223 I C -0.369 175.913 176.117 0.275 0.000 1.010 223 I CA -0.534 60.894 61.300 0.213 0.000 1.308 223 I CB 0.427 38.490 38.000 0.105 0.000 1.400 223 I HN 0.486 nan 8.210 nan 0.000 0.488 224 Y N 5.181 125.508 120.300 0.045 0.000 2.442 224 Y HA 0.097 4.647 4.550 0.000 0.000 0.330 224 Y C 0.714 176.636 175.900 0.037 0.000 1.129 224 Y CA -1.084 57.042 58.100 0.043 0.000 1.365 224 Y CB -0.187 38.292 38.460 0.031 0.000 1.233 224 Y HN 0.581 nan 8.280 nan 0.000 0.529 225 D N 2.877 123.360 120.400 0.138 0.000 2.357 225 D HA -0.055 4.585 4.640 -0.000 0.000 0.242 225 D C 1.090 177.452 176.300 0.103 0.000 1.153 225 D CA -0.385 53.669 54.000 0.091 0.000 0.918 225 D CB 0.675 41.502 40.800 0.046 0.000 1.181 225 D HN 0.599 nan 8.370 nan 0.000 0.435 226 Q N 1.162 121.006 119.800 0.073 0.000 2.197 226 Q HA -0.293 4.047 4.340 -0.000 0.000 0.211 226 Q C 0.896 176.938 176.000 0.070 0.000 0.993 226 Q CA 1.628 57.470 55.803 0.065 0.000 0.883 226 Q CB -0.516 28.247 28.738 0.041 0.000 0.916 226 Q HN 0.585 nan 8.270 nan 0.000 0.418 227 E N 1.529 121.763 120.200 0.058 0.000 2.015 227 E HA -0.158 4.192 4.350 -0.000 0.000 0.191 227 E C 1.918 178.562 176.600 0.073 0.000 0.991 227 E CA 1.289 57.718 56.400 0.048 0.000 0.802 227 E CB -0.495 29.219 29.700 0.025 0.000 0.759 227 E HN 0.661 nan 8.360 nan 0.000 0.447 228 E N 0.955 121.206 120.200 0.085 0.000 2.267 228 E HA -0.129 4.221 4.350 -0.000 0.000 0.197 228 E C 1.980 178.777 176.600 0.329 0.000 0.998 228 E CA 0.648 57.125 56.400 0.127 0.000 0.830 228 E CB 0.240 29.949 29.700 0.016 0.000 0.751 228 E HN 0.003 nan 8.360 nan 0.000 0.491 229 V N 0.602 120.701 119.914 0.308 0.000 2.323 229 V HA -0.205 3.915 4.120 -0.000 0.000 0.244 229 V C 2.214 178.482 176.094 0.291 0.000 1.041 229 V CA 1.720 64.224 62.300 0.339 0.000 1.025 229 V CB -0.353 31.579 31.823 0.182 0.000 0.656 229 V HN 0.126 nan 8.190 nan 0.000 0.451 230 K N 0.654 121.153 120.400 0.165 0.000 2.074 230 K HA -0.235 4.085 4.320 -0.000 0.000 0.209 230 K C 2.183 178.828 176.600 0.075 0.000 1.048 230 K CA 1.562 57.909 56.287 0.100 0.000 0.926 230 K CB -0.377 32.157 32.500 0.056 0.000 0.713 230 K HN 0.325 nan 8.250 nan 0.000 0.444 231 K N -0.302 120.120 120.400 0.036 0.000 2.218 231 K HA -0.184 4.136 4.320 -0.000 0.000 0.205 231 K C 1.317 177.786 176.600 -0.218 0.000 1.046 231 K CA 1.499 57.713 56.287 -0.122 0.000 0.933 231 K CB -0.108 32.255 32.500 -0.228 0.000 0.728 231 K HN 0.156 nan 8.250 nan 0.000 0.454 232 F N 0.831 120.800 119.950 0.031 0.000 2.743 232 F HA 0.153 4.680 4.527 -0.000 0.000 0.297 232 F C 1.145 176.949 175.800 0.007 0.000 1.131 232 F CA -0.124 57.889 58.000 0.023 0.000 1.426 232 F CB 0.174 39.194 39.000 0.032 0.000 1.116 232 F HN -0.140 nan 8.300 nan 0.000 0.583 233 L N 0.000 121.311 121.223 0.147 0.000 2.949 233 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 233 L CA 0.000 54.889 54.840 0.083 0.000 0.813 233 L CB 0.000 42.097 42.059 0.064 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502