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 1r3c_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGSG AYGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDSE LKILDFGLAR HTDDEMTGYV ATRWYRAPEI MLNWMHYNQT DATA SEQUENCE VDIWSVGCIM AELLTGRTLF PGTDHIDQLK LILRLVGTPG AELLKKISSE DATA SEQUENCE SARNYIQSLT QMPKMNFANV FIGANPLAVD LLEKMLVLDS DKRITAAQAL DATA SEQUENCE AHAYFAQYHD PDDEPVADPY DQSFESRDLL IDEWKSLTYD EVISFVPPP 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 4 E HA 0.000 nan 4.350 nan 0.000 0.291 4 E C 0.000 176.629 176.600 0.049 0.000 1.382 4 E CA 0.000 56.419 56.400 0.032 0.000 0.976 4 E CB 0.000 29.712 29.700 0.020 0.000 0.812 5 R N 1.872 122.416 120.500 0.074 0.000 2.438 5 R HA 0.390 4.739 4.340 0.015 0.000 0.287 5 R C -1.912 174.456 176.300 0.114 0.000 1.077 5 R CA -1.079 55.096 56.100 0.125 0.000 1.034 5 R CB 0.378 30.772 30.300 0.158 0.000 0.993 5 R HN 0.001 nan 8.270 nan 0.000 0.459 6 P HA 0.109 nan 4.420 nan 0.000 0.273 6 P C -0.946 176.378 177.300 0.041 0.000 1.250 6 P CA -0.269 62.801 63.100 -0.050 0.000 0.793 6 P CB 0.717 32.249 31.700 -0.279 0.000 1.011 7 T N 1.463 116.002 114.554 -0.025 0.000 2.806 7 T HA 0.428 4.787 4.350 0.015 0.000 0.290 7 T C -0.350 174.371 174.700 0.035 0.000 0.966 7 T CA 0.105 62.265 62.100 0.100 0.000 1.060 7 T CB -0.235 68.668 68.868 0.059 0.000 0.927 7 T HN 0.063 nan 8.240 nan 0.000 0.485 8 F N 2.939 122.909 119.950 0.032 0.000 2.432 8 F HA 0.595 5.131 4.527 0.015 0.000 0.329 8 F C -0.012 175.872 175.800 0.139 0.000 1.076 8 F CA -1.255 56.761 58.000 0.026 0.000 1.018 8 F CB 1.051 40.028 39.000 -0.038 0.000 1.201 8 F HN 0.545 nan 8.300 nan 0.000 0.489 9 Y N -0.879 119.516 120.300 0.158 0.000 2.512 9 Y HA 0.836 5.395 4.550 0.015 0.000 0.348 9 Y C -1.005 174.986 175.900 0.152 0.000 0.990 9 Y CA -1.886 56.287 58.100 0.122 0.000 1.033 9 Y CB 1.163 39.663 38.460 0.066 0.000 1.259 9 Y HN 0.517 nan 8.280 nan 0.000 0.461 10 R N 2.019 122.623 120.500 0.173 0.000 2.540 10 R HA 0.572 4.921 4.340 0.015 0.000 0.287 10 R C -1.188 175.199 176.300 0.144 0.000 0.980 10 R CA -0.962 55.204 56.100 0.109 0.000 0.966 10 R CB 1.757 32.137 30.300 0.133 0.000 1.106 10 R HN 0.862 nan 8.270 nan 0.000 0.480 11 Q N 0.999 120.877 119.800 0.130 0.000 2.352 11 Q HA 0.116 4.465 4.340 0.015 0.000 0.270 11 Q C -1.626 174.456 176.000 0.137 0.000 1.006 11 Q CA -0.582 55.299 55.803 0.130 0.000 0.880 11 Q CB 2.210 31.013 28.738 0.107 0.000 1.392 11 Q HN 0.622 nan 8.270 nan 0.000 0.401 12 E N 3.913 124.174 120.200 0.101 0.000 2.052 12 E HA 0.350 4.709 4.350 0.015 0.000 0.283 12 E C -1.471 175.150 176.600 0.034 0.000 1.071 12 E CA -0.241 56.222 56.400 0.105 0.000 0.851 12 E CB 0.539 30.288 29.700 0.083 0.000 1.066 12 E HN 0.416 nan 8.360 nan 0.000 0.396 13 L N 3.965 125.198 121.223 0.016 0.000 2.371 13 L HA 0.321 4.670 4.340 0.015 0.000 0.262 13 L C -0.065 176.816 176.870 0.019 0.000 1.006 13 L CA -0.532 54.210 54.840 -0.163 0.000 0.818 13 L CB 1.831 43.521 42.059 -0.615 0.000 1.354 13 L HN 0.565 nan 8.230 nan 0.000 0.415 14 N N 2.292 120.995 118.700 0.006 0.000 2.725 14 N HA -0.287 4.462 4.740 0.015 0.000 0.251 14 N C 0.682 176.272 175.510 0.134 0.000 1.031 14 N CA 1.359 54.473 53.050 0.107 0.000 0.720 14 N CB -0.521 38.120 38.487 0.257 0.000 0.930 14 N HN 0.864 nan 8.380 nan 0.000 0.543 15 K N -2.900 117.551 120.400 0.084 0.000 3.281 15 K HA -0.289 4.040 4.320 0.015 0.000 0.308 15 K C 0.521 177.183 176.600 0.102 0.000 1.218 15 K CA 2.551 58.882 56.287 0.073 0.000 0.923 15 K CB -2.141 30.386 32.500 0.044 0.000 1.222 15 K HN 0.820 nan 8.250 nan 0.000 0.440 16 T N -1.473 113.191 114.554 0.183 0.000 2.916 16 T HA 0.725 5.084 4.350 0.015 0.000 0.292 16 T C -0.496 174.396 174.700 0.319 0.000 1.055 16 T CA -0.330 61.888 62.100 0.198 0.000 1.009 16 T CB 0.963 69.918 68.868 0.145 0.000 1.118 16 T HN 0.477 nan 8.240 nan 0.000 0.497 17 I N 3.229 123.937 120.570 0.230 0.000 2.416 17 I HA 0.284 4.463 4.170 0.015 0.000 0.288 17 I C -0.746 175.591 176.117 0.368 0.000 1.051 17 I CA -0.393 61.069 61.300 0.269 0.000 1.375 17 I CB 0.659 38.754 38.000 0.158 0.000 1.407 17 I HN 0.571 nan 8.210 nan 0.000 0.516 18 W N 5.482 126.852 121.300 0.115 0.000 2.429 18 W HA 0.423 5.091 4.660 0.015 0.000 0.314 18 W C 0.087 176.648 176.519 0.070 0.000 1.062 18 W CA -0.626 56.831 57.345 0.187 0.000 1.211 18 W CB 0.954 30.508 29.460 0.156 0.000 1.305 18 W HN 0.361 nan 8.180 nan 0.000 0.476 19 E N 3.216 123.574 120.200 0.263 0.000 2.186 19 E HA 0.505 4.864 4.350 0.015 0.000 0.255 19 E C -1.143 175.492 176.600 0.058 0.000 0.881 19 E CA -0.511 55.965 56.400 0.128 0.000 0.752 19 E CB 1.006 30.798 29.700 0.154 0.000 1.176 19 E HN 0.345 nan 8.360 nan 0.000 0.421 20 V N 1.266 121.102 119.914 -0.131 0.000 3.102 20 V HA 0.739 4.868 4.120 0.015 0.000 0.312 20 V C -2.820 172.874 176.094 -0.666 0.000 1.135 20 V CA -2.884 59.146 62.300 -0.450 0.000 1.022 20 V CB 1.753 33.400 31.823 -0.294 0.000 1.056 20 V HN 0.495 nan 8.190 nan 0.000 0.436 21 P HA 0.235 nan 4.420 nan 0.000 0.268 21 P C 0.546 177.695 177.300 -0.252 0.000 1.205 21 P CA 0.170 62.747 63.100 -0.871 0.000 0.771 21 P CB 0.447 31.606 31.700 -0.901 0.000 0.858 22 E N 2.649 122.786 120.200 -0.104 0.000 2.233 22 E HA -0.298 4.061 4.350 0.015 0.000 0.199 22 E C 1.835 178.379 176.600 -0.094 0.000 1.004 22 E CA 1.077 57.490 56.400 0.021 0.000 0.819 22 E CB -0.200 29.452 29.700 -0.080 0.000 0.738 22 E HN 0.507 nan 8.360 nan 0.000 0.478 23 R N 0.524 120.845 120.500 -0.298 0.000 2.159 23 R HA -0.151 4.198 4.340 0.015 0.000 0.237 23 R C 0.181 176.211 176.300 -0.450 0.000 1.131 23 R CA 1.011 56.850 56.100 -0.434 0.000 0.982 23 R CB -0.547 29.363 30.300 -0.649 0.000 0.868 23 R HN 0.090 nan 8.270 nan 0.000 0.453 24 Y N 2.255 122.541 120.300 -0.023 0.000 2.404 24 Y HA 0.286 4.845 4.550 0.014 0.000 0.344 24 Y C 0.281 176.283 175.900 0.170 0.000 0.995 24 Y CA -0.549 57.577 58.100 0.043 0.000 1.201 24 Y CB 0.827 39.301 38.460 0.024 0.000 1.151 24 Y HN 0.029 nan 8.280 nan 0.000 0.517 25 Q N 1.939 121.911 119.800 0.287 0.000 2.399 25 Q HA 0.349 4.698 4.340 0.015 0.000 0.276 25 Q C -0.192 175.959 176.000 0.251 0.000 1.098 25 Q CA -0.890 55.072 55.803 0.265 0.000 0.827 25 Q CB 1.806 30.668 28.738 0.207 0.000 1.386 25 Q HN 0.719 nan 8.270 nan 0.000 0.443 26 N N 0.170 118.979 118.700 0.182 0.000 2.738 26 N HA -0.186 4.563 4.740 0.015 0.000 0.249 26 N C -0.847 174.721 175.510 0.097 0.000 1.047 26 N CA 0.309 53.430 53.050 0.120 0.000 0.707 26 N CB -1.480 37.069 38.487 0.103 0.000 0.937 26 N HN 0.370 nan 8.380 nan 0.000 0.545 27 L N 0.418 121.691 121.223 0.083 0.000 2.499 27 L HA 0.161 4.510 4.340 0.015 0.000 0.273 27 L C 0.943 177.768 176.870 -0.076 0.000 1.195 27 L CA 0.876 55.706 54.840 -0.016 0.000 0.882 27 L CB 0.863 42.861 42.059 -0.102 0.000 1.133 27 L HN 0.267 nan 8.230 nan 0.000 0.483 28 S N 5.191 120.839 115.700 -0.088 0.000 2.779 28 S HA 0.569 5.048 4.470 0.015 0.000 0.293 28 S C -2.677 171.857 174.600 -0.110 0.000 1.150 28 S CA -1.392 56.758 58.200 -0.084 0.000 1.057 28 S CB 1.249 64.434 63.200 -0.026 0.000 1.021 28 S HN 0.341 nan 8.310 nan 0.000 0.485 29 P HA 0.066 nan 4.420 nan 0.000 0.264 29 P C 0.620 177.895 177.300 -0.042 0.000 1.193 29 P CA -0.053 62.976 63.100 -0.118 0.000 0.763 29 P CB 0.837 32.468 31.700 -0.115 0.000 0.810 30 V N -0.114 119.796 119.914 -0.006 0.000 3.382 30 V HA 0.645 4.774 4.120 0.015 0.000 0.296 30 V C 0.354 176.467 176.094 0.031 0.000 1.529 30 V CA 0.495 62.806 62.300 0.017 0.000 1.048 30 V CB 0.223 32.065 31.823 0.031 0.000 0.878 30 V HN 0.761 nan 8.190 nan 0.000 0.442 31 G N 0.112 108.935 108.800 0.037 0.000 2.355 31 G HA2 0.589 4.558 3.960 0.015 0.000 0.296 31 G HA3 0.589 4.558 3.960 0.015 0.000 0.296 31 G C -1.039 173.875 174.900 0.023 0.000 1.507 31 G CA 0.172 45.292 45.100 0.035 0.000 0.823 31 G HN 1.413 nan 8.290 nan 0.000 0.569 32 S N -1.015 114.661 115.700 -0.040 0.000 2.548 32 S HA 0.885 5.364 4.470 0.015 0.000 0.278 32 S C -0.130 174.309 174.600 -0.269 0.000 1.150 32 S CA 0.193 58.312 58.200 -0.135 0.000 0.907 32 S CB 1.537 64.695 63.200 -0.069 0.000 1.108 32 S HN 2.264 nan 8.310 nan 0.000 0.459 33 G N 0.283 108.727 108.800 -0.593 0.000 3.015 33 G HA2 0.742 4.711 3.960 0.015 0.000 0.281 33 G HA3 0.742 4.711 3.960 0.015 0.000 0.281 33 G C 0.739 175.304 174.900 -0.559 0.000 1.386 33 G CA -0.386 44.327 45.100 -0.644 0.000 0.959 33 G HN 1.398 nan 8.290 nan 0.000 0.522 34 A N -1.152 121.469 122.820 -0.332 0.000 2.070 34 A HA 0.038 4.366 4.320 0.015 0.000 0.220 34 A C 1.903 179.409 177.584 -0.130 0.000 1.159 34 A CA 2.180 54.117 52.037 -0.167 0.000 0.656 34 A CB -0.798 18.165 19.000 -0.062 0.000 0.800 34 A HN 1.012 nan 8.150 nan 0.000 0.453 35 Y N -2.380 117.880 120.300 -0.067 0.000 2.397 35 Y HA 0.467 5.026 4.550 0.016 0.000 0.292 35 Y C 0.895 176.725 175.900 -0.116 0.000 1.115 35 Y CA -0.219 57.829 58.100 -0.086 0.000 1.208 35 Y CB -0.602 37.799 38.460 -0.097 0.000 1.046 35 Y HN 0.360 nan 8.280 nan 0.000 0.552 36 G N -0.632 107.939 108.800 -0.381 0.000 2.313 36 G HA2 0.391 4.360 3.960 0.015 0.000 0.296 36 G HA3 0.391 4.360 3.960 0.015 0.000 0.296 36 G C -1.678 173.072 174.900 -0.250 0.000 1.356 36 G CA -0.655 44.323 45.100 -0.205 0.000 0.833 36 G HN 0.129 nan 8.290 nan 0.000 0.552 37 S N -1.278 114.376 115.700 -0.078 0.000 2.565 37 S HA 0.781 5.260 4.470 0.015 0.000 0.290 37 S C -0.183 174.599 174.600 0.303 0.000 1.150 37 S CA -0.602 57.667 58.200 0.115 0.000 1.058 37 S CB 1.787 65.172 63.200 0.308 0.000 1.032 37 S HN 0.827 nan 8.310 nan 0.000 0.510 38 V N 1.481 121.577 119.914 0.302 0.000 2.680 38 V HA 0.533 4.662 4.120 0.015 0.000 0.309 38 V C -0.541 175.682 176.094 0.215 0.000 1.052 38 V CA -0.612 61.881 62.300 0.323 0.000 0.908 38 V CB 1.603 33.551 31.823 0.209 0.000 1.001 38 V HN 1.008 nan 8.190 nan 0.000 0.431 39 C N 3.226 122.635 119.300 0.183 0.000 2.547 39 C HA 0.844 5.312 4.460 0.015 0.000 0.313 39 C C 0.616 175.627 174.990 0.035 0.000 1.191 39 C CA -0.759 58.227 59.018 -0.053 0.000 1.474 39 C CB 1.257 28.750 27.740 -0.411 0.000 2.081 39 C HN 1.042 nan 8.230 nan 0.000 0.476 40 A N 2.347 125.180 122.820 0.022 0.000 2.322 40 A HA 0.907 5.236 4.320 0.015 0.000 0.269 40 A C -0.004 177.627 177.584 0.079 0.000 1.094 40 A CA 0.250 52.325 52.037 0.064 0.000 0.807 40 A CB 0.530 19.567 19.000 0.062 0.000 1.047 40 A HN 1.661 nan 8.150 nan 0.000 0.487 41 A N 0.337 123.237 122.820 0.134 0.000 2.599 41 A HA 0.666 4.995 4.320 0.015 0.000 0.290 41 A C -1.503 176.249 177.584 0.279 0.000 1.101 41 A CA -0.462 51.692 52.037 0.195 0.000 0.674 41 A CB 0.675 19.800 19.000 0.209 0.000 1.277 41 A HN 1.579 nan 8.150 nan 0.000 0.419 42 F N 1.383 121.419 119.950 0.143 0.000 2.426 42 F HA 0.571 5.107 4.527 0.015 0.000 0.348 42 F C -0.446 175.442 175.800 0.146 0.000 1.124 42 F CA -0.911 57.162 58.000 0.121 0.000 1.008 42 F CB 1.355 40.399 39.000 0.072 0.000 1.139 42 F HN 0.528 nan 8.300 nan 0.000 0.452 43 D N 4.069 124.190 120.400 -0.465 0.000 2.380 43 D HA 0.113 4.762 4.640 0.015 0.000 0.230 43 D C 1.207 176.995 176.300 -0.853 0.000 1.154 43 D CA 0.049 53.788 54.000 -0.434 0.000 0.859 43 D CB 1.230 41.955 40.800 -0.125 0.000 1.045 43 D HN 0.678 nan 8.370 nan 0.000 0.495 44 T N 1.229 115.397 114.554 -0.644 0.000 2.929 44 T HA -0.185 4.173 4.350 0.015 0.000 0.271 44 T C 1.630 176.156 174.700 -0.290 0.000 1.085 44 T CA 0.951 62.796 62.100 -0.426 0.000 1.125 44 T CB -0.023 68.767 68.868 -0.129 0.000 0.874 44 T HN 0.411 nan 8.240 nan 0.000 0.494 45 K N 1.386 121.605 120.400 -0.303 0.000 2.116 45 K HA -0.071 4.258 4.320 0.015 0.000 0.203 45 K C 2.304 178.814 176.600 -0.151 0.000 1.052 45 K CA 1.610 57.776 56.287 -0.201 0.000 0.952 45 K CB -0.139 32.237 32.500 -0.208 0.000 0.729 45 K HN 0.580 nan 8.250 nan 0.000 0.446 46 T N -4.423 110.023 114.554 -0.180 0.000 2.990 46 T HA 0.230 4.589 4.350 0.015 0.000 0.249 46 T C 1.287 175.930 174.700 -0.095 0.000 1.039 46 T CA 0.477 62.517 62.100 -0.100 0.000 1.036 46 T CB 0.590 69.424 68.868 -0.056 0.000 0.994 46 T HN 0.324 nan 8.240 nan 0.000 0.489 47 G N 1.449 110.108 108.800 -0.234 0.000 2.143 47 G HA2 -0.189 3.780 3.960 0.015 0.000 0.249 47 G HA3 -0.189 3.780 3.960 0.015 0.000 0.249 47 G C -0.132 174.764 174.900 -0.006 0.000 0.981 47 G CA 0.258 45.286 45.100 -0.120 0.000 0.665 47 G HN 0.641 nan 8.290 nan 0.000 0.528 48 L N 0.373 121.538 121.223 -0.097 0.000 2.360 48 L HA 0.665 5.014 4.340 0.015 0.000 0.271 48 L C 0.772 177.704 176.870 0.105 0.000 1.057 48 L CA -1.327 53.555 54.840 0.071 0.000 0.803 48 L CB 0.927 43.058 42.059 0.120 0.000 1.207 48 L HN -0.064 nan 8.230 nan 0.000 0.445 49 R N 1.956 122.580 120.500 0.208 0.000 2.340 49 R HA 0.496 4.844 4.340 0.015 0.000 0.300 49 R C -0.579 175.827 176.300 0.178 0.000 1.069 49 R CA -0.335 55.900 56.100 0.226 0.000 0.984 49 R CB 1.176 31.596 30.300 0.201 0.000 1.003 49 R HN 0.514 nan 8.270 nan 0.000 0.459 50 V N -1.490 118.519 119.914 0.159 0.000 3.102 50 V HA 0.911 5.040 4.120 0.015 0.000 0.312 50 V C -0.551 175.604 176.094 0.101 0.000 1.135 50 V CA -1.363 61.009 62.300 0.120 0.000 1.022 50 V CB 2.232 34.115 31.823 0.101 0.000 1.056 50 V HN 0.729 nan 8.190 nan 0.000 0.436 51 A N 1.965 124.831 122.820 0.077 0.000 2.271 51 A HA 0.813 5.142 4.320 0.015 0.000 0.317 51 A C -0.568 177.053 177.584 0.061 0.000 1.245 51 A CA -0.607 51.478 52.037 0.080 0.000 0.857 51 A CB 1.082 20.131 19.000 0.081 0.000 1.175 51 A HN 1.334 nan 8.150 nan 0.000 0.512 52 V N 3.694 123.678 119.914 0.116 0.000 2.347 52 V HA 0.355 4.484 4.120 0.015 0.000 0.280 52 V C 0.239 176.507 176.094 0.289 0.000 1.021 52 V CA -0.554 61.841 62.300 0.157 0.000 0.847 52 V CB 1.289 33.259 31.823 0.244 0.000 0.990 52 V HN 0.857 nan 8.190 nan 0.000 0.444 53 K N 5.013 125.480 120.400 0.111 0.000 2.265 53 K HA 0.422 4.751 4.320 0.015 0.000 0.267 53 K C -0.459 176.016 176.600 -0.207 0.000 0.994 53 K CA -0.667 55.654 56.287 0.056 0.000 0.860 53 K CB 1.116 33.636 32.500 0.032 0.000 1.099 53 K HN 0.648 nan 8.250 nan 0.000 0.448 54 K N 6.613 126.736 120.400 -0.460 0.000 2.253 54 K HA 0.239 4.568 4.320 0.015 0.000 0.277 54 K C -0.444 175.798 176.600 -0.597 0.000 1.053 54 K CA -0.545 55.148 56.287 -0.989 0.000 0.892 54 K CB 0.628 32.108 32.500 -1.701 0.000 1.102 54 K HN 0.579 nan 8.250 nan 0.000 0.469 55 L N 3.103 124.004 121.223 -0.537 0.000 2.439 55 L HA 0.124 4.472 4.340 0.015 0.000 0.269 55 L C 0.368 177.017 176.870 -0.369 0.000 1.179 55 L CA -0.378 54.255 54.840 -0.345 0.000 0.828 55 L CB 1.182 43.040 42.059 -0.334 0.000 1.106 55 L HN 0.715 nan 8.230 nan 0.000 0.467 56 S N 2.517 118.061 115.700 -0.259 0.000 2.429 56 S HA 0.392 4.871 4.470 0.015 0.000 0.302 56 S C 0.117 174.573 174.600 -0.240 0.000 1.115 56 S CA -0.920 57.134 58.200 -0.243 0.000 1.095 56 S CB 1.241 64.329 63.200 -0.187 0.000 0.987 56 S HN 0.647 nan 8.310 nan 0.000 0.474 57 R N 1.721 122.065 120.500 -0.260 0.000 3.022 57 R HA -0.106 4.243 4.340 0.015 0.000 0.248 57 R C -1.843 174.258 176.300 -0.332 0.000 0.874 57 R CA 0.591 56.533 56.100 -0.264 0.000 0.626 57 R CB -1.234 28.922 30.300 -0.240 0.000 1.255 57 R HN 0.674 nan 8.270 nan 0.000 0.496 58 P HA -0.139 nan 4.420 nan 0.000 0.223 58 P C 0.293 177.090 177.300 -0.839 0.000 1.151 58 P CA 1.316 63.971 63.100 -0.742 0.000 0.787 58 P CB 0.142 31.180 31.700 -1.103 0.000 0.788 59 F N 0.165 120.053 119.950 -0.104 0.000 2.881 59 F HA 0.279 4.815 4.527 0.014 0.000 0.343 59 F C 1.986 177.743 175.800 -0.072 0.000 1.233 59 F CA -0.720 57.245 58.000 -0.058 0.000 1.262 59 F CB -0.529 38.422 39.000 -0.082 0.000 0.980 59 F HN -0.089 nan 8.300 nan 0.000 0.506 60 Q N 0.033 119.798 119.800 -0.057 0.000 2.378 60 Q HA 0.097 4.446 4.340 0.015 0.000 0.205 60 Q C 0.525 176.495 176.000 -0.051 0.000 0.954 60 Q CA 0.895 56.627 55.803 -0.119 0.000 0.901 60 Q CB 0.265 28.814 28.738 -0.315 0.000 0.981 60 Q HN 0.334 nan 8.270 nan 0.000 0.483 61 S N -1.798 113.928 115.700 0.042 0.000 2.643 61 S HA 0.369 4.848 4.470 0.015 0.000 0.270 61 S C 0.475 175.180 174.600 0.175 0.000 1.166 61 S CA -0.904 57.365 58.200 0.116 0.000 0.815 61 S CB 0.294 63.587 63.200 0.155 0.000 1.139 61 S HN 0.130 nan 8.310 nan 0.000 0.472 62 I N 1.037 121.708 120.570 0.170 0.000 2.179 62 I HA -0.153 4.026 4.170 0.015 0.000 0.242 62 I C 1.892 178.058 176.117 0.082 0.000 1.088 62 I CA 1.155 62.578 61.300 0.206 0.000 1.357 62 I CB -0.400 37.738 38.000 0.229 0.000 1.051 62 I HN 0.605 nan 8.210 nan 0.000 0.409 63 I N 0.490 121.102 120.570 0.070 0.000 2.163 63 I HA -0.313 3.866 4.170 0.015 0.000 0.243 63 I C 2.532 178.585 176.117 -0.107 0.000 1.085 63 I CA 2.067 63.346 61.300 -0.034 0.000 1.347 63 I CB -1.935 36.044 38.000 -0.036 0.000 1.044 63 I HN 0.299 nan 8.210 nan 0.000 0.408 64 H N 0.816 119.845 119.070 -0.068 0.000 2.357 64 H HA 0.056 4.621 4.556 0.015 0.000 0.301 64 H C 2.302 177.557 175.328 -0.121 0.000 1.082 64 H CA 1.570 57.558 56.048 -0.099 0.000 1.342 64 H CB -0.222 29.482 29.762 -0.098 0.000 1.389 64 H HN 0.340 nan 8.280 nan 0.000 0.511 65 A N 0.946 123.822 122.820 0.094 0.000 1.902 65 A HA -0.223 4.106 4.320 0.015 0.000 0.217 65 A C 2.161 179.702 177.584 -0.072 0.000 1.181 65 A CA 1.846 53.997 52.037 0.191 0.000 0.623 65 A CB -0.443 18.804 19.000 0.411 0.000 0.818 65 A HN 0.372 nan 8.150 nan 0.000 0.443 66 K N -0.591 119.509 120.400 -0.501 0.000 2.097 66 K HA -0.131 4.198 4.320 0.015 0.000 0.205 66 K C 2.337 178.713 176.600 -0.373 0.000 1.050 66 K CA 1.214 56.917 56.287 -0.973 0.000 0.938 66 K CB -0.172 31.643 32.500 -1.142 0.000 0.718 66 K HN 0.437 nan 8.250 nan 0.000 0.442 67 R N 0.099 120.460 120.500 -0.233 0.000 2.092 67 R HA -0.091 4.258 4.340 0.015 0.000 0.231 67 R C 1.691 177.921 176.300 -0.116 0.000 1.119 67 R CA 1.838 57.848 56.100 -0.150 0.000 0.970 67 R CB -0.286 29.910 30.300 -0.174 0.000 0.864 67 R HN 0.175 nan 8.270 nan 0.000 0.440 68 T N 0.293 114.783 114.554 -0.106 0.000 2.708 68 T HA -0.191 4.168 4.350 0.015 0.000 0.266 68 T C 1.393 176.086 174.700 -0.010 0.000 1.037 68 T CA 1.546 63.587 62.100 -0.098 0.000 1.146 68 T CB -0.500 68.251 68.868 -0.195 0.000 0.865 68 T HN 0.356 nan 8.240 nan 0.000 0.435 69 Y N 2.239 122.503 120.300 -0.061 0.000 2.128 69 Y HA -0.142 4.417 4.550 0.015 0.000 0.284 69 Y C 2.685 178.475 175.900 -0.183 0.000 1.154 69 Y CA 1.555 59.612 58.100 -0.071 0.000 1.149 69 Y CB -0.307 38.115 38.460 -0.062 0.000 0.976 69 Y HN -0.013 nan 8.280 nan 0.000 0.505 70 R N 0.469 120.861 120.500 -0.179 0.000 2.080 70 R HA -0.262 4.086 4.340 0.015 0.000 0.236 70 R C 2.404 178.626 176.300 -0.130 0.000 1.137 70 R CA 2.182 58.225 56.100 -0.095 0.000 0.943 70 R CB -0.565 29.799 30.300 0.106 0.000 0.846 70 R HN 0.583 nan 8.270 nan 0.000 0.431 71 E N 0.054 120.176 120.200 -0.130 0.000 2.085 71 E HA -0.231 4.128 4.350 0.015 0.000 0.194 71 E C 2.022 178.517 176.600 -0.174 0.000 0.994 71 E CA 1.337 57.648 56.400 -0.148 0.000 0.801 71 E CB -0.129 29.480 29.700 -0.151 0.000 0.743 71 E HN 0.307 nan 8.360 nan 0.000 0.453 72 L N 1.285 122.395 121.223 -0.187 0.000 2.017 72 L HA -0.142 4.206 4.340 0.015 0.000 0.208 72 L C 2.317 179.075 176.870 -0.187 0.000 1.073 72 L CA 1.676 56.411 54.840 -0.174 0.000 0.745 72 L CB -0.473 41.510 42.059 -0.126 0.000 0.894 72 L HN 0.041 nan 8.230 nan 0.000 0.432 73 R N -0.639 119.670 120.500 -0.318 0.000 2.091 73 R HA -0.148 4.201 4.340 0.015 0.000 0.238 73 R C 2.235 178.548 176.300 0.022 0.000 1.136 73 R CA 1.598 57.572 56.100 -0.210 0.000 0.959 73 R CB -1.167 28.855 30.300 -0.463 0.000 0.856 73 R HN 0.350 nan 8.270 nan 0.000 0.437 74 L N 0.831 122.013 121.223 -0.068 0.000 2.005 74 L HA -0.106 4.243 4.340 0.015 0.000 0.207 74 L C 2.347 179.069 176.870 -0.245 0.000 1.072 74 L CA 1.468 56.169 54.840 -0.233 0.000 0.744 74 L CB -0.484 41.388 42.059 -0.311 0.000 0.895 74 L HN 0.073 nan 8.230 nan 0.000 0.433 75 L N -0.942 120.159 121.223 -0.203 0.000 2.131 75 L HA -0.237 4.112 4.340 0.015 0.000 0.210 75 L C 2.471 179.317 176.870 -0.040 0.000 1.092 75 L CA 1.247 55.995 54.840 -0.153 0.000 0.759 75 L CB -0.543 41.431 42.059 -0.142 0.000 0.903 75 L HN 0.226 nan 8.230 nan 0.000 0.435 76 K N -1.141 119.267 120.400 0.014 0.000 2.211 76 K HA -0.196 4.133 4.320 0.015 0.000 0.203 76 K C 2.001 178.684 176.600 0.138 0.000 1.050 76 K CA 1.061 57.427 56.287 0.132 0.000 0.945 76 K CB -0.098 32.500 32.500 0.162 0.000 0.732 76 K HN 0.289 nan 8.250 nan 0.000 0.451 77 H N -0.063 119.019 119.070 0.019 0.000 2.403 77 H HA 0.108 4.673 4.556 0.014 0.000 0.298 77 H C 0.178 175.541 175.328 0.060 0.000 1.059 77 H CA 0.538 56.609 56.048 0.039 0.000 1.363 77 H CB 0.315 30.059 29.762 -0.030 0.000 1.410 77 H HN -0.096 nan 8.280 nan 0.000 0.528 78 M N 2.126 121.761 119.600 0.058 0.000 2.435 78 M HA 0.061 4.550 4.480 0.015 0.000 0.338 78 M C -0.550 175.793 176.300 0.071 0.000 1.628 78 M CA 0.679 56.052 55.300 0.121 0.000 1.215 78 M CB 0.146 32.759 32.600 0.023 0.000 1.905 78 M HN 0.123 nan 8.290 nan 0.000 0.457 79 K N 3.742 124.187 120.400 0.076 0.000 2.679 79 K HA 0.318 4.647 4.320 0.015 0.000 0.188 79 K C -0.822 175.652 176.600 -0.210 0.000 1.055 79 K CA -0.241 56.030 56.287 -0.027 0.000 1.006 79 K CB 1.353 33.855 32.500 0.003 0.000 1.317 79 K HN 0.628 nan 8.250 nan 0.000 0.584 80 H N 0.697 119.523 119.070 -0.408 0.000 3.038 80 H HA 0.144 4.708 4.556 0.013 0.000 0.362 80 H C 0.173 175.342 175.328 -0.266 0.000 1.167 80 H CA -0.204 55.520 56.048 -0.540 0.000 1.197 80 H CB 1.655 30.713 29.762 -1.172 0.000 1.840 80 H HN 0.335 nan 8.280 nan 0.000 0.540 81 E N 2.192 122.058 120.200 -0.556 0.000 2.130 81 E HA -0.202 4.157 4.350 0.015 0.000 0.196 81 E C 0.332 176.870 176.600 -0.103 0.000 0.998 81 E CA 1.773 57.999 56.400 -0.290 0.000 0.806 81 E CB 0.108 29.611 29.700 -0.329 0.000 0.738 81 E HN 0.532 nan 8.360 nan 0.000 0.459 82 N N -0.332 118.422 118.700 0.089 0.000 2.276 82 N HA 0.091 4.840 4.740 0.015 0.000 0.212 82 N C -1.264 174.297 175.510 0.084 0.000 1.127 82 N CA -0.206 52.894 53.050 0.084 0.000 0.834 82 N CB 1.149 39.663 38.487 0.045 0.000 1.014 82 N HN -0.149 nan 8.380 nan 0.000 0.491 83 V N 0.970 120.958 119.914 0.122 0.000 2.789 83 V HA 0.299 4.428 4.120 0.015 0.000 0.311 83 V C -0.093 176.084 176.094 0.139 0.000 1.073 83 V CA -1.156 61.228 62.300 0.140 0.000 0.921 83 V CB 2.661 34.589 31.823 0.175 0.000 1.009 83 V HN 0.137 nan 8.190 nan 0.000 0.426 84 I N 2.957 123.638 120.570 0.184 0.000 2.710 84 I HA 0.490 4.669 4.170 0.015 0.000 0.286 84 I C 0.740 176.929 176.117 0.119 0.000 1.181 84 I CA 0.772 62.168 61.300 0.159 0.000 1.430 84 I CB 0.606 38.705 38.000 0.164 0.000 1.367 84 I HN 0.795 nan 8.210 nan 0.000 0.577 85 G N 6.630 115.493 108.800 0.106 0.000 2.685 85 G HA2 0.518 4.487 3.960 0.015 0.000 0.298 85 G HA3 0.518 4.487 3.960 0.015 0.000 0.298 85 G C -1.560 173.354 174.900 0.024 0.000 1.277 85 G CA -0.837 44.299 45.100 0.061 0.000 0.986 85 G HN 0.540 nan 8.290 nan 0.000 0.487 86 L N 0.821 122.062 121.223 0.030 0.000 2.260 86 L HA 0.425 4.774 4.340 0.015 0.000 0.289 86 L C 1.005 177.904 176.870 0.048 0.000 1.057 86 L CA -0.294 54.531 54.840 -0.024 0.000 0.811 86 L CB 0.816 42.831 42.059 -0.072 0.000 1.184 86 L HN 0.524 nan 8.230 nan 0.000 0.429 87 L N 2.714 123.911 121.223 -0.043 0.000 2.131 87 L HA 0.187 4.536 4.340 0.015 0.000 0.206 87 L C 0.043 176.991 176.870 0.129 0.000 1.087 87 L CA 0.622 55.479 54.840 0.028 0.000 0.767 87 L CB -0.013 41.992 42.059 -0.090 0.000 0.917 87 L HN 0.685 nan 8.230 nan 0.000 0.441 88 D N -2.155 118.167 120.400 -0.130 0.000 2.683 88 D HA 0.370 5.019 4.640 0.015 0.000 0.246 88 D C -1.679 174.343 176.300 -0.464 0.000 1.238 88 D CA -0.254 53.604 54.000 -0.237 0.000 0.759 88 D CB 2.318 43.251 40.800 0.222 0.000 1.349 88 D HN -0.274 nan 8.370 nan 0.000 0.426 89 V N 3.062 122.671 119.914 -0.509 0.000 2.733 89 V HA 0.907 5.036 4.120 0.015 0.000 0.306 89 V C -1.675 174.403 176.094 -0.026 0.000 1.084 89 V CA -0.450 61.636 62.300 -0.355 0.000 0.905 89 V CB 1.139 32.709 31.823 -0.421 0.000 1.010 89 V HN 0.563 nan 8.190 nan 0.000 0.424 90 F N 2.656 122.657 119.950 0.085 0.000 2.662 90 F HA 0.925 5.461 4.527 0.014 0.000 0.312 90 F C -0.755 175.245 175.800 0.333 0.000 1.113 90 F CA -0.635 57.486 58.000 0.201 0.000 0.951 90 F CB 1.735 40.863 39.000 0.214 0.000 1.344 90 F HN 0.581 nan 8.300 nan 0.000 0.462 91 T N 1.121 116.075 114.554 0.666 0.000 2.933 91 T HA 0.502 4.861 4.350 0.015 0.000 0.305 91 T C -2.465 172.450 174.700 0.359 0.000 1.092 91 T CA -1.748 60.705 62.100 0.590 0.000 1.008 91 T CB 2.050 71.290 68.868 0.620 0.000 1.102 91 T HN 0.572 nan 8.240 nan 0.000 0.469 92 P HA 0.213 nan 4.420 nan 0.000 0.236 92 P C 0.438 177.574 177.300 -0.273 0.000 1.177 92 P CA 0.019 62.757 63.100 -0.604 0.000 0.773 92 P CB -0.139 31.323 31.700 -0.398 0.000 0.878 93 A N 1.062 123.916 122.820 0.058 0.000 2.531 93 A HA 0.074 4.403 4.320 0.015 0.000 0.236 93 A C 1.157 178.804 177.584 0.105 0.000 1.062 93 A CA 0.072 52.184 52.037 0.126 0.000 0.760 93 A CB -0.064 19.132 19.000 0.327 0.000 0.995 93 A HN 0.082 nan 8.150 nan 0.000 0.501 94 R N 0.371 120.913 120.500 0.070 0.000 2.397 94 R HA 0.177 4.526 4.340 0.015 0.000 0.241 94 R C -0.077 176.288 176.300 0.109 0.000 0.914 94 R CA 0.791 56.938 56.100 0.080 0.000 1.071 94 R CB 0.203 30.524 30.300 0.035 0.000 1.116 94 R HN 0.862 nan 8.270 nan 0.000 0.524 95 S N -1.443 114.303 115.700 0.077 0.000 2.587 95 S HA 0.129 4.608 4.470 0.015 0.000 0.269 95 S C 0.165 174.562 174.600 -0.338 0.000 1.154 95 S CA -0.916 57.269 58.200 -0.024 0.000 0.824 95 S CB 1.113 64.293 63.200 -0.034 0.000 1.118 95 S HN -0.011 nan 8.310 nan 0.000 0.462 96 L N 1.456 122.280 121.223 -0.665 0.000 2.046 96 L HA 0.080 4.429 4.340 0.015 0.000 0.208 96 L C 2.136 178.811 176.870 -0.324 0.000 1.077 96 L CA 2.237 56.549 54.840 -0.880 0.000 0.747 96 L CB -1.281 40.380 42.059 -0.662 0.000 0.896 96 L HN 0.880 nan 8.230 nan 0.000 0.432 97 E N -0.312 119.771 120.200 -0.195 0.000 2.153 97 E HA -0.249 4.110 4.350 0.015 0.000 0.194 97 E C 2.016 178.579 176.600 -0.061 0.000 0.988 97 E CA 1.418 57.756 56.400 -0.104 0.000 0.811 97 E CB -0.251 29.405 29.700 -0.073 0.000 0.746 97 E HN 0.693 nan 8.360 nan 0.000 0.466 98 E N -0.238 119.935 120.200 -0.044 0.000 2.478 98 E HA -0.042 4.317 4.350 0.015 0.000 0.194 98 E C -0.311 176.342 176.600 0.087 0.000 1.045 98 E CA -0.355 56.051 56.400 0.010 0.000 0.868 98 E CB 0.111 29.820 29.700 0.015 0.000 0.885 98 E HN 0.104 nan 8.360 nan 0.000 0.505 99 F N 1.630 121.500 119.950 -0.134 0.000 2.533 99 F HA 0.122 4.658 4.527 0.015 0.000 0.378 99 F C 0.585 176.392 175.800 0.011 0.000 1.070 99 F CA 0.349 58.313 58.000 -0.061 0.000 1.172 99 F CB 0.418 39.292 39.000 -0.211 0.000 1.085 99 F HN -0.025 nan 8.300 nan 0.000 0.552 100 N N 2.707 121.300 118.700 -0.177 0.000 2.113 100 N HA 0.012 4.761 4.740 0.015 0.000 0.236 100 N C -0.975 174.405 175.510 -0.216 0.000 1.263 100 N CA 0.038 52.977 53.050 -0.186 0.000 0.831 100 N CB 0.538 38.985 38.487 -0.066 0.000 1.259 100 N HN 0.485 nan 8.380 nan 0.000 0.469 101 D N 0.919 121.228 120.400 -0.151 0.000 2.342 101 D HA 0.453 5.102 4.640 0.015 0.000 0.243 101 D C -0.504 175.770 176.300 -0.043 0.000 1.019 101 D CA -0.287 53.615 54.000 -0.163 0.000 0.864 101 D CB 3.340 44.088 40.800 -0.087 0.000 1.315 101 D HN -0.306 nan 8.370 nan 0.000 0.468 102 V N 2.267 122.031 119.914 -0.251 0.000 2.577 102 V HA 0.330 4.459 4.120 0.015 0.000 0.303 102 V C -1.258 174.576 176.094 -0.432 0.000 1.042 102 V CA -0.746 61.474 62.300 -0.134 0.000 0.872 102 V CB 1.276 33.032 31.823 -0.112 0.000 0.998 102 V HN 0.402 nan 8.190 nan 0.000 0.423 103 Y N 4.579 124.585 120.300 -0.491 0.000 2.364 103 Y HA 0.710 5.269 4.550 0.015 0.000 0.340 103 Y C -0.133 175.359 175.900 -0.679 0.000 0.975 103 Y CA -0.825 56.836 58.100 -0.731 0.000 1.089 103 Y CB 1.817 39.471 38.460 -1.343 0.000 1.192 103 Y HN 0.428 nan 8.280 nan 0.000 0.454 104 L N 4.106 125.143 121.223 -0.310 0.000 2.322 104 L HA 0.737 5.086 4.340 0.015 0.000 0.281 104 L C -0.932 175.817 176.870 -0.201 0.000 1.014 104 L CA -1.088 53.595 54.840 -0.262 0.000 0.815 104 L CB 1.598 43.538 42.059 -0.199 0.000 1.247 104 L HN 0.309 nan 8.230 nan 0.000 0.421 105 V N 1.569 121.362 119.914 -0.201 0.000 2.448 105 V HA 0.667 4.796 4.120 0.015 0.000 0.295 105 V C 0.113 176.142 176.094 -0.108 0.000 1.025 105 V CA -0.384 61.833 62.300 -0.138 0.000 0.859 105 V CB 1.773 33.516 31.823 -0.132 0.000 0.988 105 V HN 0.938 nan 8.190 nan 0.000 0.431 106 T N 0.242 114.756 114.554 -0.066 0.000 2.865 106 T HA 0.567 4.926 4.350 0.015 0.000 0.294 106 T C -0.457 174.231 174.700 -0.019 0.000 1.119 106 T CA -0.874 61.190 62.100 -0.060 0.000 1.007 106 T CB 1.091 69.954 68.868 -0.009 0.000 1.225 106 T HN 0.585 nan 8.240 nan 0.000 0.515 107 H N -0.040 119.057 119.070 0.045 0.000 2.928 107 H HA 0.328 4.893 4.556 0.014 0.000 0.338 107 H C -0.092 175.267 175.328 0.052 0.000 1.047 107 H CA -0.350 55.729 56.048 0.052 0.000 1.435 107 H CB 0.399 30.187 29.762 0.045 0.000 1.428 107 H HN 0.402 nan 8.280 nan 0.000 0.590 108 L N 4.527 125.872 121.223 0.203 0.000 2.315 108 L HA 0.152 4.501 4.340 0.015 0.000 0.283 108 L C -0.795 176.146 176.870 0.118 0.000 1.089 108 L CA -0.015 54.907 54.840 0.137 0.000 0.833 108 L CB 0.223 42.358 42.059 0.127 0.000 1.170 108 L HN 0.581 nan 8.230 nan 0.000 0.442 109 M N 4.166 123.820 119.600 0.090 0.000 2.209 109 M HA 0.289 4.778 4.480 0.015 0.000 0.355 109 M C 1.421 177.751 176.300 0.049 0.000 1.171 109 M CA -0.123 55.212 55.300 0.058 0.000 1.069 109 M CB 0.954 33.581 32.600 0.045 0.000 1.622 109 M HN 0.754 nan 8.290 nan 0.000 0.459 110 G N 2.986 111.810 108.800 0.041 0.000 2.631 110 G HA2 0.033 4.002 3.960 0.015 0.000 0.219 110 G HA3 0.033 4.002 3.960 0.015 0.000 0.219 110 G C 0.368 175.289 174.900 0.034 0.000 1.214 110 G CA 1.266 46.389 45.100 0.039 0.000 0.785 110 G HN 0.855 nan 8.290 nan 0.000 0.596 111 A N -0.986 121.851 122.820 0.027 0.000 2.581 111 A HA 0.591 4.920 4.320 0.015 0.000 0.290 111 A C -1.395 176.195 177.584 0.009 0.000 1.119 111 A CA 0.085 52.135 52.037 0.022 0.000 0.670 111 A CB 0.810 19.824 19.000 0.024 0.000 1.280 111 A HN 0.434 nan 8.150 nan 0.000 0.425 112 D N -0.767 119.634 120.400 0.002 0.000 2.437 112 D HA 0.453 5.102 4.640 0.015 0.000 0.259 112 D C 0.779 177.063 176.300 -0.026 0.000 1.118 112 D CA -0.648 53.340 54.000 -0.019 0.000 1.017 112 D CB 0.487 41.271 40.800 -0.026 0.000 1.120 112 D HN 0.249 nan 8.370 nan 0.000 0.541 113 L N 0.496 121.688 121.223 -0.053 0.000 2.131 113 L HA -0.112 4.237 4.340 0.015 0.000 0.210 113 L C 1.766 178.613 176.870 -0.039 0.000 1.092 113 L CA 1.654 56.459 54.840 -0.059 0.000 0.759 113 L CB -1.076 40.923 42.059 -0.099 0.000 0.903 113 L HN 0.641 nan 8.230 nan 0.000 0.435 114 N N -0.026 118.651 118.700 -0.037 0.000 2.028 114 N HA -0.224 4.525 4.740 0.015 0.000 0.194 114 N C 1.096 176.614 175.510 0.013 0.000 1.050 114 N CA 1.649 54.694 53.050 -0.008 0.000 0.848 114 N CB -0.176 38.305 38.487 -0.009 0.000 1.038 114 N HN 0.515 nan 8.380 nan 0.000 0.423 115 N N -0.005 118.703 118.700 0.012 0.000 2.617 115 N HA 0.029 4.778 4.740 0.015 0.000 0.198 115 N C 0.785 176.309 175.510 0.023 0.000 1.317 115 N CA -0.022 53.041 53.050 0.021 0.000 0.892 115 N CB 0.324 38.824 38.487 0.021 0.000 1.041 115 N HN 0.407 nan 8.380 nan 0.000 0.450 116 I N -1.458 119.124 120.570 0.020 0.000 4.193 116 I HA -0.049 4.130 4.170 0.015 0.000 0.287 116 I C 1.312 177.446 176.117 0.029 0.000 1.175 116 I CA 0.228 61.544 61.300 0.027 0.000 1.320 116 I CB 0.501 38.518 38.000 0.027 0.000 1.523 116 I HN -0.012 nan 8.210 nan 0.000 0.450 117 V N -1.332 118.592 119.914 0.016 0.000 3.444 117 V HA 0.247 4.376 4.120 0.015 0.000 0.308 117 V C 0.795 176.904 176.094 0.025 0.000 1.371 117 V CA -0.354 61.956 62.300 0.016 0.000 1.141 117 V CB -0.819 30.997 31.823 -0.012 0.000 1.037 117 V HN 0.132 nan 8.190 nan 0.000 0.433 118 K N 0.545 120.965 120.400 0.033 0.000 2.473 118 K HA 0.050 4.379 4.320 0.015 0.000 0.277 118 K C 0.690 177.314 176.600 0.041 0.000 1.052 118 K CA 0.832 57.146 56.287 0.045 0.000 1.114 118 K CB -0.217 32.313 32.500 0.049 0.000 0.869 118 K HN 0.733 nan 8.250 nan 0.000 0.481 119 C N 2.808 122.133 119.300 0.042 0.000 4.259 119 C HA -0.154 4.315 4.460 0.015 0.000 0.294 119 C C -0.137 174.869 174.990 0.026 0.000 1.459 119 C CA 0.383 59.419 59.018 0.032 0.000 2.016 119 C CB -2.207 25.553 27.740 0.034 0.000 1.274 119 C HN 0.673 nan 8.230 nan 0.000 0.792 120 Q N -0.151 119.665 119.800 0.027 0.000 2.375 120 Q HA 0.518 4.867 4.340 0.015 0.000 0.271 120 Q C -0.310 175.705 176.000 0.025 0.000 1.074 120 Q CA -0.385 55.434 55.803 0.028 0.000 0.808 120 Q CB 2.351 31.110 28.738 0.034 0.000 1.327 120 Q HN 0.662 nan 8.270 nan 0.000 0.441 121 K N 2.736 123.154 120.400 0.030 0.000 2.213 121 K HA 0.463 4.792 4.320 0.015 0.000 0.270 121 K C -1.051 175.579 176.600 0.051 0.000 1.002 121 K CA -0.502 55.805 56.287 0.032 0.000 0.868 121 K CB 0.666 33.185 32.500 0.032 0.000 1.093 121 K HN 0.303 nan 8.250 nan 0.000 0.454 122 L N 2.686 123.939 121.223 0.050 0.000 2.360 122 L HA 0.333 4.682 4.340 0.015 0.000 0.271 122 L C 0.679 177.618 176.870 0.114 0.000 1.057 122 L CA -0.447 54.450 54.840 0.096 0.000 0.803 122 L CB 1.364 43.434 42.059 0.018 0.000 1.207 122 L HN 0.835 nan 8.230 nan 0.000 0.445 123 T N -3.130 111.521 114.554 0.162 0.000 2.795 123 T HA 0.021 4.380 4.350 0.015 0.000 0.314 123 T C 0.808 175.604 174.700 0.158 0.000 1.069 123 T CA -0.139 62.043 62.100 0.138 0.000 1.071 123 T CB 0.480 69.422 68.868 0.124 0.000 0.988 123 T HN 0.694 nan 8.240 nan 0.000 0.543 124 D N 0.313 120.795 120.400 0.138 0.000 2.117 124 D HA -0.119 4.530 4.640 0.015 0.000 0.197 124 D C 1.530 177.933 176.300 0.171 0.000 0.987 124 D CA 1.313 55.415 54.000 0.171 0.000 0.829 124 D CB -0.195 40.702 40.800 0.160 0.000 0.961 124 D HN 0.619 nan 8.370 nan 0.000 0.460 125 D N -1.255 119.231 120.400 0.144 0.000 2.144 125 D HA -0.165 4.484 4.640 0.015 0.000 0.199 125 D C 1.772 178.232 176.300 0.267 0.000 0.984 125 D CA 0.884 54.977 54.000 0.156 0.000 0.834 125 D CB -0.451 40.410 40.800 0.101 0.000 0.955 125 D HN 0.520 nan 8.370 nan 0.000 0.465 126 H N -0.088 119.062 119.070 0.132 0.000 2.357 126 H HA -0.057 4.508 4.556 0.015 0.000 0.301 126 H C 2.000 177.431 175.328 0.172 0.000 1.082 126 H CA 0.717 56.858 56.048 0.154 0.000 1.342 126 H CB 0.371 30.199 29.762 0.110 0.000 1.389 126 H HN -0.088 nan 8.280 nan 0.000 0.511 127 V N 0.988 121.031 119.914 0.215 0.000 2.343 127 V HA -0.266 3.863 4.120 0.015 0.000 0.247 127 V C 2.305 178.551 176.094 0.253 0.000 1.051 127 V CA 1.812 64.208 62.300 0.160 0.000 1.036 127 V CB -0.527 31.410 31.823 0.190 0.000 0.654 127 V HN 0.498 nan 8.190 nan 0.000 0.451 128 Q N -1.037 118.898 119.800 0.225 0.000 2.061 128 Q HA -0.243 4.106 4.340 0.015 0.000 0.204 128 Q C 2.185 178.382 176.000 0.329 0.000 0.984 128 Q CA 2.243 58.150 55.803 0.173 0.000 0.846 128 Q CB -0.315 28.407 28.738 -0.027 0.000 0.902 128 Q HN 0.635 nan 8.270 nan 0.000 0.421 129 F N 1.023 120.962 119.950 -0.018 0.000 2.102 129 F HA -0.160 4.375 4.527 0.014 0.000 0.298 129 F C 1.750 177.480 175.800 -0.116 0.000 1.105 129 F CA 1.218 58.986 58.000 -0.386 0.000 1.239 129 F CB -0.265 38.539 39.000 -0.328 0.000 0.991 129 F HN -0.027 nan 8.300 nan 0.000 0.474 130 L N -0.332 120.848 121.223 -0.071 0.000 1.994 130 L HA -0.251 4.098 4.340 0.015 0.000 0.208 130 L C 2.476 179.249 176.870 -0.162 0.000 1.071 130 L CA 0.878 55.596 54.840 -0.204 0.000 0.745 130 L CB -0.771 41.202 42.059 -0.143 0.000 0.892 130 L HN 0.102 nan 8.230 nan 0.000 0.431 131 I N -0.844 119.731 120.570 0.009 0.000 2.286 131 I HA -0.317 3.861 4.170 0.015 0.000 0.248 131 I C 2.516 178.543 176.117 -0.151 0.000 1.115 131 I CA 1.543 62.864 61.300 0.037 0.000 1.392 131 I CB -1.252 36.931 38.000 0.305 0.000 1.065 131 I HN 0.278 nan 8.210 nan 0.000 0.418 132 Y N 2.299 122.412 120.300 -0.312 0.000 2.128 132 Y HA -0.292 4.266 4.550 0.013 0.000 0.284 132 Y C 2.712 178.341 175.900 -0.452 0.000 1.154 132 Y CA 1.967 59.670 58.100 -0.661 0.000 1.149 132 Y CB -0.425 37.782 38.460 -0.421 0.000 0.976 132 Y HN 0.239 nan 8.280 nan 0.000 0.505 133 Q N -0.098 119.418 119.800 -0.473 0.000 2.124 133 Q HA -0.154 4.195 4.340 0.015 0.000 0.202 133 Q C 2.357 178.117 176.000 -0.399 0.000 0.977 133 Q CA 1.970 57.484 55.803 -0.482 0.000 0.850 133 Q CB -0.174 28.278 28.738 -0.477 0.000 0.901 133 Q HN 0.577 nan 8.270 nan 0.000 0.429 134 I N 0.563 120.926 120.570 -0.346 0.000 2.179 134 I HA -0.298 3.881 4.170 0.015 0.000 0.242 134 I C 2.129 178.054 176.117 -0.320 0.000 1.088 134 I CA 1.154 62.279 61.300 -0.292 0.000 1.357 134 I CB -0.260 37.596 38.000 -0.240 0.000 1.051 134 I HN 0.203 nan 8.210 nan 0.000 0.409 135 L N 0.178 121.179 121.223 -0.369 0.000 2.131 135 L HA -0.191 4.158 4.340 0.015 0.000 0.210 135 L C 2.750 179.393 176.870 -0.378 0.000 1.092 135 L CA 1.134 55.762 54.840 -0.354 0.000 0.759 135 L CB -0.555 41.269 42.059 -0.391 0.000 0.903 135 L HN 0.225 nan 8.230 nan 0.000 0.435 136 R N 0.283 120.483 120.500 -0.501 0.000 2.066 136 R HA -0.128 4.221 4.340 0.015 0.000 0.232 136 R C 2.286 178.417 176.300 -0.282 0.000 1.131 136 R CA 1.504 57.372 56.100 -0.387 0.000 0.955 136 R CB -0.456 29.540 30.300 -0.506 0.000 0.851 136 R HN 0.353 nan 8.270 nan 0.000 0.432 137 G N 0.827 109.446 108.800 -0.302 0.000 2.402 137 G HA2 -0.212 3.757 3.960 0.015 0.000 0.216 137 G HA3 -0.212 3.757 3.960 0.015 0.000 0.216 137 G C 1.464 176.174 174.900 -0.316 0.000 1.162 137 G CA 0.399 45.251 45.100 -0.413 0.000 0.777 137 G HN 0.225 nan 8.290 nan 0.000 0.539 138 L N 0.171 121.205 121.223 -0.316 0.000 2.083 138 L HA -0.059 4.290 4.340 0.015 0.000 0.209 138 L C 2.874 179.495 176.870 -0.414 0.000 1.083 138 L CA 1.535 56.118 54.840 -0.429 0.000 0.752 138 L CB -0.285 41.496 42.059 -0.463 0.000 0.899 138 L HN 0.286 nan 8.230 nan 0.000 0.433 139 K N -0.387 119.869 120.400 -0.240 0.000 2.063 139 K HA -0.282 4.047 4.320 0.015 0.000 0.208 139 K C 2.261 178.834 176.600 -0.046 0.000 1.048 139 K CA 1.834 58.062 56.287 -0.098 0.000 0.928 139 K CB -0.341 32.134 32.500 -0.041 0.000 0.713 139 K HN 0.176 nan 8.250 nan 0.000 0.442 140 Y N 1.513 121.679 120.300 -0.224 0.000 2.114 140 Y HA -0.221 4.337 4.550 0.012 0.000 0.284 140 Y C 1.918 177.769 175.900 -0.081 0.000 1.143 140 Y CA 1.930 59.921 58.100 -0.181 0.000 1.135 140 Y CB -0.269 37.905 38.460 -0.476 0.000 0.980 140 Y HN 0.011 nan 8.280 nan 0.000 0.499 141 I N -0.165 120.399 120.570 -0.009 0.000 2.118 141 I HA -0.429 3.750 4.170 0.015 0.000 0.241 141 I C 2.313 178.472 176.117 0.069 0.000 1.070 141 I CA 2.162 63.483 61.300 0.035 0.000 1.327 141 I CB -0.706 37.386 38.000 0.154 0.000 1.034 141 I HN 0.390 nan 8.210 nan 0.000 0.405 142 H N -0.184 118.883 119.070 -0.004 0.000 2.456 142 H HA -0.122 4.442 4.556 0.014 0.000 0.296 142 H C 2.481 177.797 175.328 -0.021 0.000 1.079 142 H CA 1.109 57.160 56.048 0.006 0.000 1.322 142 H CB 0.017 29.791 29.762 0.020 0.000 1.388 142 H HN 0.413 nan 8.280 nan 0.000 0.538 143 S N 0.618 116.354 115.700 0.059 0.000 2.469 143 S HA -0.046 4.433 4.470 0.015 0.000 0.238 143 S C 1.967 176.556 174.600 -0.019 0.000 0.998 143 S CA 0.654 58.858 58.200 0.006 0.000 0.957 143 S CB 0.051 63.229 63.200 -0.035 0.000 0.764 143 S HN 0.407 nan 8.310 nan 0.000 0.514 144 A N 0.876 123.666 122.820 -0.049 0.000 2.379 144 A HA 0.309 4.638 4.320 0.015 0.000 0.236 144 A C 0.406 178.018 177.584 0.046 0.000 1.272 144 A CA 0.176 52.203 52.037 -0.016 0.000 0.886 144 A CB -0.262 18.683 19.000 -0.090 0.000 0.962 144 A HN 0.376 nan 8.150 nan 0.000 0.504 145 D N -0.768 119.662 120.400 0.052 0.000 2.870 145 D HA -0.151 4.498 4.640 0.015 0.000 0.228 145 D C -0.272 176.079 176.300 0.085 0.000 1.147 145 D CA 1.040 55.074 54.000 0.056 0.000 0.757 145 D CB -1.394 39.431 40.800 0.040 0.000 1.091 145 D HN 0.555 nan 8.370 nan 0.000 0.429 146 I N 0.661 121.293 120.570 0.104 0.000 2.412 146 I HA 0.390 4.569 4.170 0.015 0.000 0.296 146 I C 0.757 177.007 176.117 0.221 0.000 0.987 146 I CA -0.795 60.582 61.300 0.128 0.000 1.180 146 I CB 1.665 39.690 38.000 0.042 0.000 1.340 146 I HN -0.165 nan 8.210 nan 0.000 0.455 147 I N 4.882 125.578 120.570 0.211 0.000 2.378 147 I HA 0.187 4.366 4.170 0.015 0.000 0.291 147 I C 1.137 177.411 176.117 0.262 0.000 0.992 147 I CA -0.547 60.898 61.300 0.242 0.000 1.154 147 I CB 1.602 39.727 38.000 0.208 0.000 1.315 147 I HN 0.690 nan 8.210 nan 0.000 0.448 148 H N 7.142 126.309 119.070 0.161 0.000 2.299 148 H HA -0.044 4.521 4.556 0.014 0.000 0.302 148 H C 1.035 176.366 175.328 0.006 0.000 1.078 148 H CA 2.136 58.180 56.048 -0.006 0.000 1.323 148 H CB 0.450 30.063 29.762 -0.248 0.000 1.381 148 H HN 0.631 nan 8.280 nan 0.000 0.498 149 R N -0.917 119.701 120.500 0.198 0.000 3.749 149 R HA -0.194 4.155 4.340 0.015 0.000 0.476 149 R C -0.269 176.081 176.300 0.083 0.000 0.814 149 R CA 1.354 57.498 56.100 0.074 0.000 1.494 149 R CB -1.572 28.731 30.300 0.006 0.000 2.164 149 R HN 0.373 nan 8.270 nan 0.000 0.473 150 D N 0.336 120.915 120.400 0.298 0.000 2.940 150 D HA 0.259 4.908 4.640 0.015 0.000 0.366 150 D C -0.592 175.755 176.300 0.078 0.000 1.446 150 D CA -0.186 53.907 54.000 0.155 0.000 0.780 150 D CB 0.402 41.279 40.800 0.128 0.000 1.206 150 D HN 0.092 nan 8.370 nan 0.000 0.454 151 L N 1.990 123.143 121.223 -0.117 0.000 2.410 151 L HA 0.287 4.636 4.340 0.015 0.000 0.273 151 L C 0.417 177.120 176.870 -0.279 0.000 1.144 151 L CA 0.495 55.102 54.840 -0.389 0.000 0.863 151 L CB 0.354 42.187 42.059 -0.376 0.000 1.140 151 L HN 0.149 nan 8.230 nan 0.000 0.463 152 K N 2.300 122.468 120.400 -0.387 0.000 2.607 152 K HA 0.405 4.733 4.320 0.015 0.000 0.287 152 K C -2.803 173.497 176.600 -0.500 0.000 0.996 152 K CA -1.561 54.329 56.287 -0.662 0.000 0.876 152 K CB 1.209 33.364 32.500 -0.574 0.000 1.496 152 K HN -0.086 nan 8.250 nan 0.000 0.415 153 P HA -0.283 nan 4.420 nan 0.000 0.216 153 P C 1.303 178.493 177.300 -0.184 0.000 1.154 153 P CA 2.237 65.165 63.100 -0.287 0.000 0.865 153 P CB 0.030 31.606 31.700 -0.206 0.000 0.789 154 S N -2.134 113.470 115.700 -0.159 0.000 2.507 154 S HA -0.066 4.413 4.470 0.015 0.000 0.235 154 S C 1.427 175.980 174.600 -0.078 0.000 0.988 154 S CA 0.902 59.051 58.200 -0.085 0.000 0.944 154 S CB -0.991 62.179 63.200 -0.050 0.000 0.762 154 S HN 0.072 nan 8.310 nan 0.000 0.526 155 N N 1.011 119.638 118.700 -0.122 0.000 2.251 155 N HA 0.376 5.125 4.740 0.015 0.000 0.217 155 N C -0.909 174.520 175.510 -0.135 0.000 1.124 155 N CA 0.086 53.076 53.050 -0.100 0.000 0.843 155 N CB 0.375 38.808 38.487 -0.091 0.000 1.024 155 N HN 0.467 nan 8.380 nan 0.000 0.501 156 L N 0.689 121.830 121.223 -0.137 0.000 2.343 156 L HA 0.632 4.981 4.340 0.015 0.000 0.278 156 L C -0.223 176.596 176.870 -0.086 0.000 0.996 156 L CA -0.865 53.893 54.840 -0.136 0.000 0.831 156 L CB 1.753 43.707 42.059 -0.174 0.000 1.232 156 L HN -0.118 nan 8.230 nan 0.000 0.413 157 A N 3.881 126.665 122.820 -0.060 0.000 2.306 157 A HA 0.857 5.186 4.320 0.015 0.000 0.314 157 A C -0.534 177.026 177.584 -0.039 0.000 1.164 157 A CA -0.443 51.575 52.037 -0.032 0.000 0.822 157 A CB 1.359 20.356 19.000 -0.005 0.000 1.130 157 A HN 0.420 nan 8.150 nan 0.000 0.496 158 V N 2.888 122.790 119.914 -0.020 0.000 2.760 158 V HA 0.355 4.484 4.120 0.015 0.000 0.309 158 V C -0.430 175.674 176.094 0.016 0.000 1.077 158 V CA -0.896 61.399 62.300 -0.008 0.000 0.910 158 V CB 2.006 33.829 31.823 0.000 0.000 1.008 158 V HN 1.138 nan 8.190 nan 0.000 0.424 159 N N 1.717 120.431 118.700 0.024 0.000 2.566 159 N HA 0.257 5.006 4.740 0.015 0.000 0.299 159 N C 0.853 176.394 175.510 0.052 0.000 1.277 159 N CA -0.565 52.503 53.050 0.031 0.000 0.965 159 N CB 0.512 39.010 38.487 0.017 0.000 1.142 159 N HN 0.681 nan 8.380 nan 0.000 0.596 160 E N -1.236 118.991 120.200 0.044 0.000 2.160 160 E HA -0.195 4.164 4.350 0.015 0.000 0.195 160 E C -0.137 176.495 176.600 0.053 0.000 0.991 160 E CA 1.204 57.631 56.400 0.045 0.000 0.810 160 E CB -0.102 29.617 29.700 0.031 0.000 0.742 160 E HN 0.503 nan 8.360 nan 0.000 0.466 161 D N -0.426 120.012 120.400 0.063 0.000 2.319 161 D HA 0.046 4.695 4.640 0.015 0.000 0.230 161 D C 0.097 176.499 176.300 0.171 0.000 1.094 161 D CA 0.168 54.215 54.000 0.078 0.000 0.856 161 D CB 0.589 41.429 40.800 0.067 0.000 0.915 161 D HN -0.053 nan 8.370 nan 0.000 0.517 162 S N 0.199 116.009 115.700 0.183 0.000 3.382 162 S HA -0.198 4.281 4.470 0.015 0.000 0.293 162 S C 0.192 174.931 174.600 0.231 0.000 1.262 162 S CA 0.535 58.902 58.200 0.279 0.000 0.969 162 S CB -1.156 62.325 63.200 0.468 0.000 1.136 162 S HN 0.490 nan 8.310 nan 0.000 0.635 163 E N 0.353 120.645 120.200 0.153 0.000 2.360 163 E HA 0.462 4.821 4.350 0.015 0.000 0.269 163 E C 0.022 176.587 176.600 -0.059 0.000 1.022 163 E CA -0.017 56.405 56.400 0.036 0.000 0.887 163 E CB 0.850 30.580 29.700 0.051 0.000 0.990 163 E HN 0.450 nan 8.360 nan 0.000 0.426 164 L N 2.658 123.789 121.223 -0.153 0.000 2.342 164 L HA 0.514 4.863 4.340 0.015 0.000 0.271 164 L C -1.123 175.678 176.870 -0.115 0.000 1.008 164 L CA -0.638 54.117 54.840 -0.142 0.000 0.818 164 L CB 1.123 43.058 42.059 -0.207 0.000 1.296 164 L HN 0.404 nan 8.230 nan 0.000 0.427 165 K N 5.077 125.428 120.400 -0.082 0.000 2.427 165 K HA 0.513 4.842 4.320 0.015 0.000 0.252 165 K C -1.322 175.247 176.600 -0.053 0.000 0.931 165 K CA -0.626 55.634 56.287 -0.045 0.000 0.793 165 K CB 2.535 35.033 32.500 -0.003 0.000 1.211 165 K HN 0.511 nan 8.250 nan 0.000 0.426 166 I N 4.898 125.439 120.570 -0.049 0.000 2.428 166 I HA 0.256 4.435 4.170 0.015 0.000 0.289 166 I C -0.186 175.943 176.117 0.020 0.000 1.019 166 I CA -0.489 60.747 61.300 -0.106 0.000 1.351 166 I CB 0.430 38.311 38.000 -0.198 0.000 1.412 166 I HN 0.429 nan 8.210 nan 0.000 0.513 167 L N 2.140 123.366 121.223 0.005 0.000 2.485 167 L HA 0.691 5.040 4.340 0.015 0.000 0.245 167 L C -0.623 176.346 176.870 0.164 0.000 1.137 167 L CA -0.896 54.036 54.840 0.154 0.000 0.954 167 L CB 0.445 42.572 42.059 0.114 0.000 1.560 167 L HN 0.319 nan 8.230 nan 0.000 0.403 168 D N 0.189 120.691 120.400 0.169 0.000 2.697 168 D HA -0.194 4.455 4.640 0.015 0.000 0.238 168 D C -0.581 175.705 176.300 -0.024 0.000 1.152 168 D CA 0.891 54.933 54.000 0.070 0.000 0.666 168 D CB -1.090 39.727 40.800 0.029 0.000 1.037 168 D HN 0.393 nan 8.370 nan 0.000 0.423 169 F N 0.503 120.277 119.950 -0.292 0.000 2.589 169 F HA 0.262 4.798 4.527 0.014 0.000 0.352 169 F C 2.093 177.632 175.800 -0.435 0.000 1.168 169 F CA 0.501 58.063 58.000 -0.730 0.000 1.353 169 F CB 0.481 39.237 39.000 -0.406 0.000 1.116 169 F HN 0.088 nan 8.300 nan 0.000 0.608 170 G N 3.399 112.034 108.800 -0.274 0.000 2.389 170 G HA2 0.345 4.314 3.960 0.015 0.000 0.287 170 G HA3 0.345 4.314 3.960 0.015 0.000 0.287 170 G C 0.470 175.363 174.900 -0.012 0.000 1.126 170 G CA -0.364 44.697 45.100 -0.065 0.000 1.073 170 G HN 0.710 nan 8.290 nan 0.000 0.429 171 L N 1.858 123.064 121.223 -0.028 0.000 2.388 171 L HA 0.375 4.724 4.340 0.015 0.000 0.209 171 L C 1.483 178.330 176.870 -0.037 0.000 1.061 171 L CA 0.523 55.343 54.840 -0.033 0.000 0.834 171 L CB 0.066 42.079 42.059 -0.078 0.000 1.029 171 L HN 0.539 nan 8.230 nan 0.000 0.473 172 A N 0.265 123.054 122.820 -0.051 0.000 2.359 172 A HA 0.715 5.044 4.320 0.015 0.000 0.303 172 A C 0.056 177.625 177.584 -0.024 0.000 1.066 172 A CA -0.530 51.469 52.037 -0.062 0.000 0.730 172 A CB 0.695 19.625 19.000 -0.117 0.000 1.211 172 A HN 0.148 nan 8.150 nan 0.000 0.439 173 R N 1.749 122.252 120.500 0.004 0.000 2.566 173 R HA 0.221 4.570 4.340 0.015 0.000 0.273 173 R C 0.044 176.377 176.300 0.055 0.000 0.981 173 R CA 0.822 56.952 56.100 0.049 0.000 1.091 173 R CB -0.879 29.443 30.300 0.037 0.000 0.924 173 R HN 0.924 nan 8.270 nan 0.000 0.411 174 H N 0.447 119.498 119.070 -0.031 0.000 2.836 174 H HA 0.189 4.754 4.556 0.015 0.000 0.368 174 H C 0.686 176.002 175.328 -0.020 0.000 1.164 174 H CA 1.166 57.198 56.048 -0.027 0.000 1.425 174 H CB 0.951 30.692 29.762 -0.034 0.000 1.414 174 H HN 0.778 nan 8.280 nan 0.000 0.614 175 T N 1.734 116.328 114.554 0.066 0.000 2.882 175 T HA -0.006 4.353 4.350 0.015 0.000 0.287 175 T C 0.962 175.700 174.700 0.063 0.000 1.014 175 T CA -0.669 61.454 62.100 0.038 0.000 1.049 175 T CB 0.566 69.439 68.868 0.007 0.000 1.001 175 T HN 0.559 nan 8.240 nan 0.000 0.525 176 D N 0.960 121.384 120.400 0.040 0.000 2.149 176 D HA -0.143 4.506 4.640 0.015 0.000 0.198 176 D C 1.734 178.063 176.300 0.049 0.000 0.990 176 D CA 1.012 55.037 54.000 0.041 0.000 0.839 176 D CB -0.055 40.751 40.800 0.009 0.000 0.948 176 D HN 0.622 nan 8.370 nan 0.000 0.460 177 D N 0.926 121.347 120.400 0.034 0.000 2.178 177 D HA -0.145 4.504 4.640 0.015 0.000 0.202 177 D C 1.466 177.788 176.300 0.037 0.000 0.974 177 D CA 0.672 54.691 54.000 0.030 0.000 0.841 177 D CB 0.265 41.075 40.800 0.017 0.000 0.953 177 D HN 0.299 nan 8.370 nan 0.000 0.478 178 E N -0.514 119.716 120.200 0.050 0.000 2.204 178 E HA -0.145 4.214 4.350 0.015 0.000 0.194 178 E C 1.523 178.150 176.600 0.046 0.000 0.989 178 E CA 0.584 57.026 56.400 0.070 0.000 0.824 178 E CB 0.041 29.828 29.700 0.145 0.000 0.756 178 E HN 0.181 nan 8.360 nan 0.000 0.477 179 M N 0.370 119.997 119.600 0.046 0.000 2.419 179 M HA 0.069 4.558 4.480 0.015 0.000 0.252 179 M C -0.328 176.000 176.300 0.047 0.000 1.143 179 M CA 0.448 55.738 55.300 -0.017 0.000 0.985 179 M CB 0.860 33.464 32.600 0.007 0.000 1.489 179 M HN -0.266 nan 8.290 nan 0.000 0.484 180 T N 0.659 115.259 114.554 0.076 0.000 2.806 180 T HA 0.651 5.010 4.350 0.015 0.000 0.290 180 T C 0.554 175.296 174.700 0.070 0.000 0.966 180 T CA 0.345 62.515 62.100 0.117 0.000 1.060 180 T CB 0.946 69.864 68.868 0.083 0.000 0.927 180 T HN 0.647 nan 8.240 nan 0.000 0.485 181 G N 2.044 110.914 108.800 0.116 0.000 2.584 181 G HA2 -0.250 3.719 3.960 0.015 0.000 0.229 181 G HA3 -0.250 3.719 3.960 0.015 0.000 0.229 181 G C -0.603 174.407 174.900 0.184 0.000 1.320 181 G CA -0.474 44.711 45.100 0.141 0.000 0.891 181 G HN 0.768 nan 8.290 nan 0.000 0.573 182 Y N 1.731 122.097 120.300 0.110 0.000 2.570 182 Y HA 0.463 5.023 4.550 0.015 0.000 0.336 182 Y C 0.913 176.837 175.900 0.040 0.000 1.284 182 Y CA 0.009 58.256 58.100 0.246 0.000 1.761 182 Y CB -0.284 38.332 38.460 0.260 0.000 1.724 182 Y HN 1.041 nan 8.280 nan 0.000 0.455 183 V N 1.069 120.686 119.914 -0.495 0.000 2.638 183 V HA 0.745 4.874 4.120 0.015 0.000 0.306 183 V C 0.650 175.674 176.094 -1.783 0.000 1.052 183 V CA -0.348 61.416 62.300 -0.893 0.000 0.885 183 V CB 1.118 32.691 31.823 -0.415 0.000 0.999 183 V HN 0.487 nan 8.190 nan 0.000 0.424 184 A N 2.858 124.636 122.820 -1.736 0.000 2.070 184 A HA -0.066 4.263 4.320 0.015 0.000 0.220 184 A C 2.065 179.349 177.584 -0.500 0.000 1.159 184 A CA 2.223 53.503 52.037 -1.263 0.000 0.656 184 A CB -0.913 17.838 19.000 -0.416 0.000 0.800 184 A HN 1.541 nan 8.150 nan 0.000 0.453 185 T N -3.129 111.156 114.554 -0.447 0.000 3.025 185 T HA -0.098 4.261 4.350 0.015 0.000 0.270 185 T C 1.648 176.173 174.700 -0.292 0.000 1.126 185 T CA 1.449 63.392 62.100 -0.261 0.000 1.105 185 T CB -0.146 68.612 68.868 -0.184 0.000 0.884 185 T HN 0.544 nan 8.240 nan 0.000 0.522 186 R N -1.567 118.703 120.500 -0.383 0.000 2.453 186 R HA 0.167 4.516 4.340 0.015 0.000 0.233 186 R C 1.281 177.516 176.300 -0.107 0.000 0.895 186 R CA -0.224 55.708 56.100 -0.281 0.000 1.028 186 R CB 0.203 30.288 30.300 -0.359 0.000 1.255 186 R HN 0.345 nan 8.270 nan 0.000 0.571 187 W N 0.293 121.465 121.300 -0.213 0.000 2.387 187 W HA -0.130 4.539 4.660 0.014 0.000 0.272 187 W C 0.678 176.959 176.519 -0.396 0.000 1.224 187 W CA 0.747 57.876 57.345 -0.360 0.000 1.210 187 W CB -0.558 28.530 29.460 -0.620 0.000 1.125 187 W HN 0.166 nan 8.180 nan 0.000 0.572 188 Y N -0.306 120.144 120.300 0.250 0.000 2.458 188 Y HA 0.224 4.783 4.550 0.015 0.000 0.256 188 Y C 1.139 177.180 175.900 0.234 0.000 1.159 188 Y CA -0.347 57.894 58.100 0.236 0.000 1.261 188 Y CB -0.259 38.269 38.460 0.113 0.000 1.119 188 Y HN -0.428 nan 8.280 nan 0.000 0.524 189 R N 1.347 121.960 120.500 0.189 0.000 2.441 189 R HA 0.501 4.850 4.340 0.015 0.000 0.284 189 R C 0.252 176.457 176.300 -0.157 0.000 1.070 189 R CA -0.426 55.679 56.100 0.009 0.000 1.047 189 R CB 0.546 30.756 30.300 -0.150 0.000 1.016 189 R HN 0.155 nan 8.270 nan 0.000 0.477 190 A N 5.054 127.668 122.820 -0.344 0.000 2.462 190 A HA 0.216 4.545 4.320 0.015 0.000 0.243 190 A C -1.095 175.980 177.584 -0.847 0.000 1.076 190 A CA -1.047 50.417 52.037 -0.955 0.000 0.773 190 A CB 0.014 18.699 19.000 -0.524 0.000 1.010 190 A HN 0.496 nan 8.150 nan 0.000 0.493 191 P HA -0.247 nan 4.420 nan 0.000 0.215 191 P C 1.072 177.679 177.300 -1.155 0.000 1.153 191 P CA 1.721 64.206 63.100 -1.024 0.000 0.853 191 P CB 0.016 31.076 31.700 -1.068 0.000 0.788 192 E N 1.266 120.954 120.200 -0.854 0.000 2.204 192 E HA -0.164 4.195 4.350 0.015 0.000 0.195 192 E C 2.050 178.439 176.600 -0.353 0.000 0.990 192 E CA 1.369 57.472 56.400 -0.495 0.000 0.821 192 E CB -1.061 28.618 29.700 -0.035 0.000 0.750 192 E HN 0.430 nan 8.360 nan 0.000 0.477 193 I N -2.611 117.732 120.570 -0.378 0.000 3.265 193 I HA 0.144 4.323 4.170 0.015 0.000 0.282 193 I C 2.816 178.753 176.117 -0.300 0.000 1.207 193 I CA 0.142 61.261 61.300 -0.302 0.000 1.449 193 I CB -0.321 37.426 38.000 -0.422 0.000 1.121 193 I HN -0.097 nan 8.210 nan 0.000 0.442 194 M N 1.522 120.894 119.600 -0.381 0.000 2.159 194 M HA -0.029 4.460 4.480 0.015 0.000 0.263 194 M C 1.095 177.293 176.300 -0.171 0.000 1.063 194 M CA 1.938 57.067 55.300 -0.285 0.000 1.110 194 M CB 0.178 32.566 32.600 -0.353 0.000 1.374 194 M HN 0.318 nan 8.290 nan 0.000 0.411 195 L N 0.538 121.562 121.223 -0.331 0.000 3.066 195 L HA 0.238 4.587 4.340 0.015 0.000 0.265 195 L C -0.205 176.611 176.870 -0.089 0.000 1.232 195 L CA -0.475 54.246 54.840 -0.198 0.000 1.031 195 L CB -0.004 41.915 42.059 -0.233 0.000 1.379 195 L HN 0.280 nan 8.230 nan 0.000 0.563 196 N N -0.129 118.514 118.700 -0.095 0.000 2.699 196 N HA -0.253 4.496 4.740 0.015 0.000 0.256 196 N C 0.478 176.079 175.510 0.151 0.000 0.993 196 N CA 0.684 53.746 53.050 0.020 0.000 0.759 196 N CB -0.762 37.743 38.487 0.031 0.000 0.906 196 N HN 0.489 nan 8.380 nan 0.000 0.541 197 W N -0.101 121.180 121.300 -0.033 0.000 2.436 197 W HA 0.107 4.776 4.660 0.014 0.000 0.284 197 W C 1.753 178.239 176.519 -0.055 0.000 1.225 197 W CA 0.678 58.001 57.345 -0.038 0.000 1.271 197 W CB -0.196 29.241 29.460 -0.039 0.000 1.114 197 W HN 0.421 nan 8.180 nan 0.000 0.559 198 M N -2.868 116.839 119.600 0.179 0.000 3.147 198 M HA 0.288 4.777 4.480 0.015 0.000 0.276 198 M C -0.936 175.369 176.300 0.007 0.000 1.211 198 M CA -0.850 54.471 55.300 0.035 0.000 0.820 198 M CB 1.659 34.319 32.600 0.101 0.000 1.621 198 M HN -0.315 nan 8.290 nan 0.000 0.507 199 H N 2.513 121.617 119.070 0.056 0.000 3.145 199 H HA 0.225 4.791 4.556 0.015 0.000 0.263 199 H C -1.063 174.239 175.328 -0.042 0.000 1.057 199 H CA 0.582 56.603 56.048 -0.045 0.000 1.477 199 H CB -0.615 29.097 29.762 -0.084 0.000 1.529 199 H HN 0.569 nan 8.280 nan 0.000 0.508 200 Y N 2.399 122.760 120.300 0.102 0.000 2.295 200 Y HA 0.262 4.821 4.550 0.015 0.000 0.331 200 Y C 0.223 176.147 175.900 0.040 0.000 1.311 200 Y CA -1.125 57.005 58.100 0.050 0.000 1.430 200 Y CB 0.622 39.088 38.460 0.010 0.000 1.339 200 Y HN 0.577 nan 8.280 nan 0.000 0.552 201 N N -1.733 117.089 118.700 0.204 0.000 3.387 201 N HA 0.153 4.902 4.740 0.015 0.000 0.322 201 N C 0.123 175.693 175.510 0.100 0.000 1.588 201 N CA -0.578 52.519 53.050 0.078 0.000 0.778 201 N CB 0.409 38.900 38.487 0.005 0.000 1.883 201 N HN 0.715 nan 8.380 nan 0.000 0.628 202 Q N -1.599 118.157 119.800 -0.075 0.000 2.308 202 Q HA -0.180 4.169 4.340 0.015 0.000 0.209 202 Q C 1.055 176.948 176.000 -0.177 0.000 0.985 202 Q CA 2.005 57.617 55.803 -0.319 0.000 0.881 202 Q CB -0.623 27.616 28.738 -0.831 0.000 0.917 202 Q HN 0.701 nan 8.270 nan 0.000 0.443 203 T N 0.788 115.329 114.554 -0.021 0.000 2.929 203 T HA -0.084 4.275 4.350 0.015 0.000 0.271 203 T C 1.791 176.580 174.700 0.149 0.000 1.085 203 T CA 1.224 63.374 62.100 0.084 0.000 1.125 203 T CB -0.328 68.598 68.868 0.096 0.000 0.874 203 T HN 0.451 nan 8.240 nan 0.000 0.494 204 V N -0.347 119.644 119.914 0.128 0.000 2.490 204 V HA -0.078 4.051 4.120 0.015 0.000 0.250 204 V C 2.120 178.319 176.094 0.175 0.000 1.061 204 V CA 2.051 64.421 62.300 0.116 0.000 1.064 204 V CB -0.738 31.091 31.823 0.009 0.000 0.670 204 V HN 0.297 nan 8.190 nan 0.000 0.461 205 D N 0.668 121.178 120.400 0.184 0.000 2.178 205 D HA -0.055 4.594 4.640 0.015 0.000 0.202 205 D C 2.185 178.593 176.300 0.180 0.000 0.974 205 D CA 1.378 55.494 54.000 0.192 0.000 0.841 205 D CB -0.082 40.903 40.800 0.308 0.000 0.953 205 D HN 0.426 nan 8.370 nan 0.000 0.478 206 I N 0.317 121.018 120.570 0.218 0.000 2.394 206 I HA -0.196 3.983 4.170 0.015 0.000 0.251 206 I C 2.341 178.568 176.117 0.184 0.000 1.136 206 I CA 0.576 61.978 61.300 0.170 0.000 1.425 206 I CB -0.927 37.176 38.000 0.171 0.000 1.079 206 I HN 0.272 nan 8.210 nan 0.000 0.425 207 W N 2.200 123.546 121.300 0.078 0.000 2.338 207 W HA -0.226 4.443 4.660 0.014 0.000 0.304 207 W C 2.479 179.063 176.519 0.108 0.000 1.212 207 W CA 1.785 59.187 57.345 0.095 0.000 1.264 207 W CB -0.239 29.266 29.460 0.076 0.000 1.142 207 W HN 0.100 nan 8.180 nan 0.000 0.512 208 S N 0.852 116.744 115.700 0.321 0.000 2.370 208 S HA -0.199 4.279 4.470 0.015 0.000 0.226 208 S C 1.857 176.501 174.600 0.072 0.000 1.033 208 S CA 1.785 60.120 58.200 0.225 0.000 1.011 208 S CB -0.843 62.446 63.200 0.148 0.000 0.852 208 S HN 0.131 nan 8.310 nan 0.000 0.457 209 V N 1.840 121.761 119.914 0.012 0.000 2.332 209 V HA -0.164 3.965 4.120 0.015 0.000 0.248 209 V C 2.655 178.709 176.094 -0.067 0.000 1.055 209 V CA 1.931 64.205 62.300 -0.044 0.000 1.038 209 V CB -1.604 30.194 31.823 -0.042 0.000 0.651 209 V HN 0.592 nan 8.190 nan 0.000 0.450 210 G N -1.061 107.675 108.800 -0.108 0.000 2.440 210 G HA2 -0.278 3.691 3.960 0.015 0.000 0.218 210 G HA3 -0.278 3.691 3.960 0.015 0.000 0.218 210 G C 1.723 176.493 174.900 -0.218 0.000 1.154 210 G CA 1.391 46.371 45.100 -0.199 0.000 0.767 210 G HN 0.547 nan 8.290 nan 0.000 0.552 211 C N 0.224 119.419 119.300 -0.176 0.000 2.446 211 C HA 0.092 4.561 4.460 0.015 0.000 0.277 211 C C 2.832 177.844 174.990 0.036 0.000 1.275 211 C CA 0.356 59.319 59.018 -0.091 0.000 1.727 211 C CB -0.971 26.836 27.740 0.111 0.000 2.010 211 C HN 0.467 nan 8.230 nan 0.000 0.486 212 I N 0.514 121.130 120.570 0.076 0.000 2.202 212 I HA -0.279 3.900 4.170 0.015 0.000 0.242 212 I C 2.675 178.768 176.117 -0.040 0.000 1.091 212 I CA 1.747 63.062 61.300 0.026 0.000 1.368 212 I CB -0.455 37.499 38.000 -0.077 0.000 1.058 212 I HN 0.358 nan 8.210 nan 0.000 0.410 213 M N 0.805 120.357 119.600 -0.080 0.000 2.080 213 M HA -0.250 4.239 4.480 0.015 0.000 0.260 213 M C 2.388 178.590 176.300 -0.163 0.000 1.068 213 M CA 2.343 57.580 55.300 -0.106 0.000 1.109 213 M CB -0.155 32.370 32.600 -0.124 0.000 1.342 213 M HN 0.259 nan 8.290 nan 0.000 0.405 214 A N -0.239 122.446 122.820 -0.226 0.000 1.933 214 A HA -0.241 4.088 4.320 0.015 0.000 0.218 214 A C 1.965 179.499 177.584 -0.083 0.000 1.175 214 A CA 2.065 53.948 52.037 -0.257 0.000 0.628 214 A CB -0.925 17.933 19.000 -0.236 0.000 0.814 214 A HN 0.736 nan 8.150 nan 0.000 0.444 215 E N -0.159 120.006 120.200 -0.057 0.000 2.106 215 E HA -0.123 4.236 4.350 0.015 0.000 0.192 215 E C 1.895 178.487 176.600 -0.014 0.000 0.984 215 E CA 0.880 57.271 56.400 -0.015 0.000 0.806 215 E CB -0.187 29.543 29.700 0.050 0.000 0.750 215 E HN 0.645 nan 8.360 nan 0.000 0.458 216 L N 0.470 121.675 121.223 -0.031 0.000 2.083 216 L HA -0.183 4.166 4.340 0.015 0.000 0.209 216 L C 2.474 179.334 176.870 -0.016 0.000 1.083 216 L CA 0.793 55.612 54.840 -0.035 0.000 0.752 216 L CB -0.342 41.684 42.059 -0.054 0.000 0.899 216 L HN 0.259 nan 8.230 nan 0.000 0.433 217 L N -0.632 120.576 121.223 -0.025 0.000 2.109 217 L HA -0.124 4.225 4.340 0.015 0.000 0.207 217 L C 2.641 179.529 176.870 0.030 0.000 1.086 217 L CA 1.751 56.589 54.840 -0.003 0.000 0.760 217 L CB -0.581 41.442 42.059 -0.060 0.000 0.910 217 L HN 0.435 nan 8.230 nan 0.000 0.437 218 T N -4.981 109.594 114.554 0.035 0.000 3.015 218 T HA 0.233 4.592 4.350 0.015 0.000 0.250 218 T C 1.502 176.208 174.700 0.011 0.000 1.057 218 T CA 0.563 62.687 62.100 0.039 0.000 1.066 218 T CB 0.771 69.671 68.868 0.052 0.000 0.959 218 T HN 0.384 nan 8.240 nan 0.000 0.488 219 G N 1.835 110.638 108.800 0.006 0.000 2.157 219 G HA2 -0.188 3.781 3.960 0.015 0.000 0.248 219 G HA3 -0.188 3.781 3.960 0.015 0.000 0.248 219 G C 0.025 174.920 174.900 -0.007 0.000 0.979 219 G CA -0.124 44.979 45.100 0.005 0.000 0.650 219 G HN 0.675 nan 8.290 nan 0.000 0.529 220 R N 0.230 120.714 120.500 -0.028 0.000 2.740 220 R HA 0.587 4.936 4.340 0.015 0.000 0.282 220 R C -0.086 176.151 176.300 -0.106 0.000 0.969 220 R CA -0.514 55.546 56.100 -0.067 0.000 0.918 220 R CB 0.681 30.926 30.300 -0.092 0.000 1.175 220 R HN 0.129 nan 8.270 nan 0.000 0.464 221 T N 2.786 117.239 114.554 -0.169 0.000 2.902 221 T HA -0.007 4.352 4.350 0.015 0.000 0.301 221 T C 1.584 176.069 174.700 -0.359 0.000 1.012 221 T CA -0.175 61.759 62.100 -0.277 0.000 1.151 221 T CB 0.524 69.062 68.868 -0.549 0.000 0.946 221 T HN 0.342 nan 8.240 nan 0.000 0.542 222 L N 3.000 123.973 121.223 -0.417 0.000 2.005 222 L HA 0.204 4.553 4.340 0.015 0.000 0.207 222 L C 0.352 176.769 176.870 -0.754 0.000 1.072 222 L CA 1.786 56.236 54.840 -0.651 0.000 0.744 222 L CB -0.213 41.313 42.059 -0.888 0.000 0.895 222 L HN 0.623 nan 8.230 nan 0.000 0.433 223 F N 1.242 121.028 119.950 -0.273 0.000 2.449 223 F HA 0.400 4.936 4.527 0.014 0.000 0.329 223 F C -2.049 173.450 175.800 -0.501 0.000 1.245 223 F CA -2.735 55.116 58.000 -0.249 0.000 1.193 223 F CB 0.046 39.005 39.000 -0.068 0.000 1.425 223 F HN 0.047 nan 8.300 nan 0.000 0.544 224 P HA 0.124 nan 4.420 nan 0.000 0.230 224 P C 0.601 177.699 177.300 -0.337 0.000 1.791 224 P CA 0.255 62.593 63.100 -1.271 0.000 1.020 224 P CB 0.283 31.368 31.700 -1.025 0.000 1.977 225 G N 1.372 110.155 108.800 -0.028 0.000 2.441 225 G HA2 0.186 4.155 3.960 0.015 0.000 0.243 225 G HA3 0.186 4.155 3.960 0.015 0.000 0.243 225 G C 1.186 176.353 174.900 0.446 0.000 1.281 225 G CA -0.179 45.051 45.100 0.216 0.000 0.854 225 G HN 0.330 nan 8.290 nan 0.000 0.560 226 T N -1.732 113.035 114.554 0.356 0.000 3.088 226 T HA 0.187 4.546 4.350 0.015 0.000 0.259 226 T C 0.344 175.202 174.700 0.263 0.000 1.122 226 T CA 0.785 63.110 62.100 0.375 0.000 1.095 226 T CB -0.317 68.665 68.868 0.190 0.000 0.930 226 T HN 0.769 nan 8.240 nan 0.000 0.508 227 D N -1.863 118.665 120.400 0.213 0.000 2.710 227 D HA 0.226 4.875 4.640 0.015 0.000 0.276 227 D C -0.020 176.384 176.300 0.172 0.000 1.267 227 D CA -0.869 53.247 54.000 0.193 0.000 0.772 227 D CB 0.131 41.028 40.800 0.162 0.000 1.299 227 D HN -0.096 nan 8.370 nan 0.000 0.421 228 H N -0.238 118.844 119.070 0.020 0.000 2.357 228 H HA -0.089 4.476 4.556 0.015 0.000 0.296 228 H C 1.601 176.925 175.328 -0.006 0.000 1.108 228 H CA 1.898 57.937 56.048 -0.016 0.000 1.273 228 H CB -0.115 29.614 29.762 -0.054 0.000 1.367 228 H HN 0.360 nan 8.280 nan 0.000 0.498 229 I N 0.210 120.865 120.570 0.141 0.000 2.233 229 I HA -0.175 4.004 4.170 0.015 0.000 0.243 229 I C 2.145 178.330 176.117 0.113 0.000 1.093 229 I CA 1.338 62.703 61.300 0.107 0.000 1.380 229 I CB -1.017 37.019 38.000 0.061 0.000 1.067 229 I HN 0.261 nan 8.210 nan 0.000 0.413 230 D N 0.576 121.039 120.400 0.105 0.000 2.123 230 D HA -0.266 4.383 4.640 0.015 0.000 0.196 230 D C 2.261 178.610 176.300 0.081 0.000 0.992 230 D CA 1.418 55.475 54.000 0.095 0.000 0.833 230 D CB 0.009 40.872 40.800 0.106 0.000 0.954 230 D HN 0.307 nan 8.370 nan 0.000 0.455 231 Q N -0.786 119.061 119.800 0.078 0.000 2.084 231 Q HA -0.157 4.192 4.340 0.015 0.000 0.202 231 Q C 2.181 178.158 176.000 -0.039 0.000 0.978 231 Q CA 1.051 56.877 55.803 0.038 0.000 0.844 231 Q CB -0.201 28.557 28.738 0.033 0.000 0.898 231 Q HN 0.370 nan 8.270 nan 0.000 0.426 232 L N 1.010 122.225 121.223 -0.014 0.000 2.046 232 L HA -0.183 4.166 4.340 0.015 0.000 0.208 232 L C 1.837 178.712 176.870 0.009 0.000 1.077 232 L CA 1.882 56.709 54.840 -0.021 0.000 0.747 232 L CB -0.255 41.862 42.059 0.096 0.000 0.896 232 L HN 0.055 nan 8.230 nan 0.000 0.432 233 K N -0.690 119.742 120.400 0.054 0.000 2.097 233 K HA -0.122 4.207 4.320 0.015 0.000 0.206 233 K C 2.068 178.688 176.600 0.033 0.000 1.049 233 K CA 1.613 57.932 56.287 0.054 0.000 0.933 233 K CB -0.321 32.222 32.500 0.071 0.000 0.717 233 K HN 0.357 nan 8.250 nan 0.000 0.442 234 L N 0.718 121.959 121.223 0.030 0.000 2.046 234 L HA -0.186 4.162 4.340 0.015 0.000 0.208 234 L C 2.357 179.249 176.870 0.037 0.000 1.077 234 L CA 1.154 56.042 54.840 0.081 0.000 0.747 234 L CB -0.450 41.706 42.059 0.161 0.000 0.896 234 L HN 0.169 nan 8.230 nan 0.000 0.432 235 I N -0.208 120.211 120.570 -0.251 0.000 2.202 235 I HA -0.295 3.884 4.170 0.015 0.000 0.242 235 I C 2.379 178.466 176.117 -0.051 0.000 1.091 235 I CA 1.306 62.306 61.300 -0.499 0.000 1.368 235 I CB -0.195 37.446 38.000 -0.598 0.000 1.058 235 I HN 0.192 nan 8.210 nan 0.000 0.410 236 L N 0.253 121.478 121.223 0.003 0.000 2.191 236 L HA -0.178 4.171 4.340 0.015 0.000 0.212 236 L C 2.653 179.573 176.870 0.083 0.000 1.103 236 L CA 0.825 55.708 54.840 0.072 0.000 0.769 236 L CB -0.637 41.462 42.059 0.068 0.000 0.908 236 L HN 0.247 nan 8.230 nan 0.000 0.438 237 R N 0.963 121.505 120.500 0.071 0.000 2.092 237 R HA -0.172 4.177 4.340 0.015 0.000 0.231 237 R C 2.032 178.387 176.300 0.091 0.000 1.119 237 R CA 1.550 57.691 56.100 0.068 0.000 0.970 237 R CB -0.509 29.824 30.300 0.055 0.000 0.864 237 R HN 0.251 nan 8.270 nan 0.000 0.440 238 L N -0.133 121.172 121.223 0.136 0.000 2.084 238 L HA 0.053 4.402 4.340 0.015 0.000 0.202 238 L C 1.908 178.932 176.870 0.257 0.000 1.074 238 L CA 1.636 56.563 54.840 0.145 0.000 0.757 238 L CB -0.188 41.982 42.059 0.184 0.000 0.918 238 L HN 0.159 nan 8.230 nan 0.000 0.444 239 V N -1.961 118.133 119.914 0.299 0.000 3.649 239 V HA 0.542 4.671 4.120 0.015 0.000 0.275 239 V C 0.924 177.154 176.094 0.226 0.000 1.281 239 V CA 0.144 62.649 62.300 0.343 0.000 1.143 239 V CB -1.332 30.735 31.823 0.407 0.000 0.892 239 V HN 0.663 nan 8.190 nan 0.000 0.441 240 G N 1.008 109.909 108.800 0.168 0.000 2.712 240 G HA2 -0.054 3.915 3.960 0.015 0.000 0.686 240 G HA3 -0.054 3.915 3.960 0.015 0.000 0.686 240 G C -0.231 174.728 174.900 0.099 0.000 1.321 240 G CA -0.273 44.896 45.100 0.115 0.000 0.813 240 G HN 1.354 nan 8.290 nan 0.000 0.599 241 T N 0.060 114.651 114.554 0.061 0.000 2.868 241 T HA 0.610 4.969 4.350 0.015 0.000 0.292 241 T C -2.015 172.701 174.700 0.028 0.000 1.028 241 T CA -0.782 61.341 62.100 0.038 0.000 1.059 241 T CB 1.226 70.094 68.868 -0.000 0.000 0.991 241 T HN 0.544 nan 8.240 nan 0.000 0.531 242 P HA 0.331 nan 4.420 nan 0.000 0.266 242 P C 0.429 177.706 177.300 -0.039 0.000 1.195 242 P CA -0.088 62.994 63.100 -0.030 0.000 0.768 242 P CB 0.188 31.810 31.700 -0.130 0.000 0.838 243 G N 0.956 109.742 108.800 -0.023 0.000 2.522 243 G HA2 0.411 4.380 3.960 0.015 0.000 0.304 243 G HA3 0.411 4.380 3.960 0.015 0.000 0.304 243 G C 1.024 175.899 174.900 -0.040 0.000 1.210 243 G CA -0.135 44.952 45.100 -0.023 0.000 0.960 243 G HN 0.466 nan 8.290 nan 0.000 0.497 244 A N -0.788 122.012 122.820 -0.035 0.000 1.940 244 A HA -0.093 4.236 4.320 0.015 0.000 0.219 244 A C 2.022 179.584 177.584 -0.037 0.000 1.176 244 A CA 2.196 54.209 52.037 -0.040 0.000 0.631 244 A CB -0.549 18.434 19.000 -0.029 0.000 0.814 244 A HN 0.788 nan 8.150 nan 0.000 0.446 245 E N -0.725 119.461 120.200 -0.023 0.000 2.051 245 E HA -0.203 4.156 4.350 0.015 0.000 0.192 245 E C 1.905 178.492 176.600 -0.021 0.000 0.991 245 E CA 1.446 57.837 56.400 -0.015 0.000 0.799 245 E CB -0.192 29.508 29.700 -0.001 0.000 0.748 245 E HN 0.462 nan 8.360 nan 0.000 0.449 246 L N 0.863 122.071 121.223 -0.026 0.000 2.072 246 L HA -0.072 4.277 4.340 0.015 0.000 0.205 246 L C 2.159 178.972 176.870 -0.095 0.000 1.079 246 L CA 1.303 56.121 54.840 -0.036 0.000 0.752 246 L CB -0.439 41.608 42.059 -0.019 0.000 0.906 246 L HN 0.226 nan 8.230 nan 0.000 0.436 247 L N -0.395 120.756 121.223 -0.120 0.000 2.051 247 L HA -0.313 4.036 4.340 0.015 0.000 0.214 247 L C 2.546 179.337 176.870 -0.133 0.000 1.076 247 L CA 1.834 56.573 54.840 -0.167 0.000 0.758 247 L CB -0.582 41.394 42.059 -0.139 0.000 0.890 247 L HN 0.290 nan 8.230 nan 0.000 0.433 248 K N 0.018 120.369 120.400 -0.082 0.000 2.147 248 K HA -0.171 4.158 4.320 0.015 0.000 0.205 248 K C 1.892 178.463 176.600 -0.049 0.000 1.049 248 K CA 1.168 57.420 56.287 -0.058 0.000 0.936 248 K CB -0.101 32.377 32.500 -0.036 0.000 0.722 248 K HN 0.314 nan 8.250 nan 0.000 0.446 249 K N 0.677 121.050 120.400 -0.044 0.000 2.486 249 K HA 0.047 4.376 4.320 0.015 0.000 0.194 249 K C 0.328 176.913 176.600 -0.026 0.000 1.033 249 K CA 0.371 56.648 56.287 -0.017 0.000 1.004 249 K CB 0.064 32.569 32.500 0.008 0.000 0.798 249 K HN 0.127 nan 8.250 nan 0.000 0.495 250 I N 1.964 122.481 120.570 -0.088 0.000 2.347 250 I HA -0.045 4.134 4.170 0.015 0.000 0.294 250 I C 1.044 177.115 176.117 -0.077 0.000 1.090 250 I CA -0.214 61.016 61.300 -0.117 0.000 1.314 250 I CB 1.329 39.132 38.000 -0.328 0.000 1.423 250 I HN 0.077 nan 8.210 nan 0.000 0.503 251 S N 3.317 118.997 115.700 -0.033 0.000 2.359 251 S HA -0.187 4.292 4.470 0.015 0.000 0.222 251 S C 1.188 175.769 174.600 -0.031 0.000 1.038 251 S CA 1.078 59.259 58.200 -0.032 0.000 1.051 251 S CB -0.176 62.991 63.200 -0.054 0.000 0.944 251 S HN 0.756 nan 8.310 nan 0.000 0.433 252 S N 1.312 117.001 115.700 -0.018 0.000 2.544 252 S HA -0.010 4.469 4.470 0.015 0.000 0.290 252 S C 0.960 175.544 174.600 -0.027 0.000 1.276 252 S CA -0.251 57.946 58.200 -0.006 0.000 1.075 252 S CB 0.622 63.844 63.200 0.036 0.000 0.849 252 S HN 0.492 nan 8.310 nan 0.000 0.494 253 E N 3.534 123.723 120.200 -0.019 0.000 2.158 253 E HA -0.055 4.304 4.350 0.015 0.000 0.191 253 E C 1.804 178.396 176.600 -0.012 0.000 0.982 253 E CA 0.799 57.184 56.400 -0.025 0.000 0.823 253 E CB -0.111 29.580 29.700 -0.016 0.000 0.766 253 E HN 0.750 nan 8.360 nan 0.000 0.468 254 S N 0.307 116.011 115.700 0.007 0.000 2.348 254 S HA -0.153 4.326 4.470 0.015 0.000 0.221 254 S C 1.997 176.632 174.600 0.058 0.000 1.033 254 S CA 1.060 59.278 58.200 0.030 0.000 1.010 254 S CB -0.250 62.967 63.200 0.027 0.000 0.891 254 S HN 0.472 nan 8.310 nan 0.000 0.442 255 A N 1.729 124.584 122.820 0.059 0.000 1.865 255 A HA -0.185 4.144 4.320 0.015 0.000 0.217 255 A C 2.072 179.635 177.584 -0.035 0.000 1.191 255 A CA 1.939 54.032 52.037 0.094 0.000 0.623 255 A CB -0.691 18.385 19.000 0.126 0.000 0.826 255 A HN 0.470 nan 8.150 nan 0.000 0.444 256 R N -0.354 120.065 120.500 -0.135 0.000 2.091 256 R HA -0.231 4.118 4.340 0.015 0.000 0.238 256 R C 2.147 178.381 176.300 -0.111 0.000 1.136 256 R CA 2.020 58.006 56.100 -0.191 0.000 0.959 256 R CB -0.409 29.795 30.300 -0.159 0.000 0.856 256 R HN 0.654 nan 8.270 nan 0.000 0.437 257 N N -0.561 118.115 118.700 -0.040 0.000 2.166 257 N HA -0.239 4.510 4.740 0.015 0.000 0.186 257 N C 1.660 177.181 175.510 0.019 0.000 1.019 257 N CA 1.428 54.471 53.050 -0.012 0.000 0.856 257 N CB -0.292 38.204 38.487 0.015 0.000 0.993 257 N HN 0.328 nan 8.380 nan 0.000 0.426 258 Y N 0.798 121.076 120.300 -0.036 0.000 2.200 258 Y HA 0.015 4.573 4.550 0.015 0.000 0.290 258 Y C 1.877 177.766 175.900 -0.018 0.000 1.137 258 Y CA 1.329 59.423 58.100 -0.010 0.000 1.163 258 Y CB -0.437 38.037 38.460 0.023 0.000 0.988 258 Y HN 0.116 nan 8.280 nan 0.000 0.518 259 I N 0.485 120.922 120.570 -0.223 0.000 2.194 259 I HA -0.396 3.783 4.170 0.015 0.000 0.246 259 I C 2.220 178.165 176.117 -0.286 0.000 1.093 259 I CA 1.877 62.990 61.300 -0.311 0.000 1.355 259 I CB -0.487 37.347 38.000 -0.277 0.000 1.046 259 I HN 0.341 nan 8.210 nan 0.000 0.413 260 Q N 0.051 119.727 119.800 -0.206 0.000 2.437 260 Q HA -0.136 4.213 4.340 0.015 0.000 0.210 260 Q C 2.183 178.093 176.000 -0.149 0.000 0.972 260 Q CA 1.506 57.218 55.803 -0.151 0.000 0.903 260 Q CB -0.125 28.549 28.738 -0.107 0.000 0.967 260 Q HN 0.618 nan 8.270 nan 0.000 0.486 261 S N -0.290 115.285 115.700 -0.208 0.000 2.496 261 S HA 0.047 4.526 4.470 0.015 0.000 0.224 261 S C 0.787 175.278 174.600 -0.181 0.000 0.996 261 S CA -0.131 57.969 58.200 -0.167 0.000 0.927 261 S CB -0.086 63.027 63.200 -0.144 0.000 0.774 261 S HN 0.162 nan 8.310 nan 0.000 0.524 262 L N 2.479 123.554 121.223 -0.247 0.000 2.371 262 L HA 0.313 4.662 4.340 0.015 0.000 0.272 262 L C 0.300 177.110 176.870 -0.101 0.000 1.124 262 L CA -0.554 54.179 54.840 -0.178 0.000 0.816 262 L CB 0.561 42.494 42.059 -0.209 0.000 1.129 262 L HN 0.012 nan 8.230 nan 0.000 0.448 263 T N 2.711 117.228 114.554 -0.062 0.000 2.902 263 T HA 0.031 4.390 4.350 0.015 0.000 0.301 263 T C 0.237 174.918 174.700 -0.033 0.000 1.012 263 T CA -0.210 61.866 62.100 -0.039 0.000 1.151 263 T CB 0.263 69.118 68.868 -0.022 0.000 0.946 263 T HN 0.485 nan 8.240 nan 0.000 0.542 264 Q N 2.453 122.236 119.800 -0.028 0.000 2.392 264 Q HA 0.395 4.744 4.340 0.015 0.000 0.262 264 Q C -0.313 175.685 176.000 -0.003 0.000 1.003 264 Q CA 0.351 56.143 55.803 -0.018 0.000 0.888 264 Q CB 0.554 29.281 28.738 -0.018 0.000 1.260 264 Q HN 0.566 nan 8.270 nan 0.000 0.435 265 M N 2.776 122.382 119.600 0.010 0.000 2.378 265 M HA 0.416 4.905 4.480 0.015 0.000 0.289 265 M C -2.463 173.859 176.300 0.037 0.000 1.136 265 M CA -1.961 53.353 55.300 0.023 0.000 0.917 265 M CB 2.700 35.318 32.600 0.030 0.000 1.669 265 M HN 0.432 nan 8.290 nan 0.000 0.461 266 P HA 0.220 nan 4.420 nan 0.000 0.279 266 P C -1.454 175.893 177.300 0.079 0.000 1.252 266 P CA -0.574 62.557 63.100 0.051 0.000 0.811 266 P CB 0.993 32.717 31.700 0.041 0.000 1.035 267 K N 2.211 122.670 120.400 0.098 0.000 2.436 267 K HA 0.135 4.464 4.320 0.015 0.000 0.275 267 K C 0.272 176.967 176.600 0.159 0.000 0.999 267 K CA -0.051 56.328 56.287 0.153 0.000 0.980 267 K CB 0.120 32.706 32.500 0.143 0.000 0.919 267 K HN 0.410 nan 8.250 nan 0.000 0.484 268 M N 2.358 122.086 119.600 0.214 0.000 2.197 268 M HA 0.052 4.541 4.480 0.015 0.000 0.305 268 M C 0.622 177.080 176.300 0.264 0.000 1.162 268 M CA -0.471 54.933 55.300 0.174 0.000 1.099 268 M CB 0.427 33.084 32.600 0.095 0.000 1.430 268 M HN 0.577 nan 8.290 nan 0.000 0.481 269 N N 0.883 119.690 118.700 0.178 0.000 2.415 269 N HA 0.064 4.813 4.740 0.015 0.000 0.246 269 N C -0.003 175.675 175.510 0.280 0.000 1.078 269 N CA 0.117 53.282 53.050 0.192 0.000 0.942 269 N CB 0.337 38.883 38.487 0.098 0.000 1.140 269 N HN 0.443 nan 8.380 nan 0.000 0.501 270 F N 2.476 122.461 119.950 0.058 0.000 2.250 270 F HA -0.078 4.458 4.527 0.015 0.000 0.301 270 F C 2.280 178.159 175.800 0.131 0.000 1.077 270 F CA 0.886 58.962 58.000 0.128 0.000 1.348 270 F CB -0.762 38.372 39.000 0.224 0.000 1.040 270 F HN 0.665 nan 8.300 nan 0.000 0.509 271 A N -0.315 122.662 122.820 0.261 0.000 2.067 271 A HA -0.148 4.181 4.320 0.015 0.000 0.219 271 A C 1.908 179.541 177.584 0.081 0.000 1.158 271 A CA 1.534 53.666 52.037 0.158 0.000 0.661 271 A CB -0.537 18.525 19.000 0.104 0.000 0.801 271 A HN 0.302 nan 8.150 nan 0.000 0.452 272 N N -0.724 118.004 118.700 0.046 0.000 2.336 272 N HA 0.073 4.822 4.740 0.015 0.000 0.189 272 N C 1.236 176.683 175.510 -0.106 0.000 1.113 272 N CA 0.722 53.762 53.050 -0.016 0.000 0.858 272 N CB 0.557 39.039 38.487 -0.008 0.000 0.970 272 N HN 0.298 nan 8.380 nan 0.000 0.471 273 V N -0.488 119.309 119.914 -0.195 0.000 2.521 273 V HA 0.132 4.261 4.120 0.015 0.000 0.239 273 V C 0.168 175.893 176.094 -0.614 0.000 1.053 273 V CA 0.748 62.745 62.300 -0.505 0.000 1.073 273 V CB -0.121 31.181 31.823 -0.867 0.000 0.746 273 V HN -0.010 nan 8.190 nan 0.000 0.476 274 F N 1.263 121.159 119.950 -0.091 0.000 2.560 274 F HA 0.471 5.008 4.527 0.016 0.000 0.338 274 F C 0.314 176.090 175.800 -0.040 0.000 1.201 274 F CA -0.809 57.143 58.000 -0.079 0.000 1.291 274 F CB -0.834 38.119 39.000 -0.078 0.000 1.627 274 F HN -0.021 nan 8.300 nan 0.000 0.588 275 I N 1.550 122.139 120.570 0.032 0.000 2.741 275 I HA 0.149 4.328 4.170 0.015 0.000 0.288 275 I C 1.456 177.603 176.117 0.050 0.000 1.192 275 I CA 0.895 62.213 61.300 0.030 0.000 1.426 275 I CB -0.087 37.908 38.000 -0.008 0.000 1.367 275 I HN 0.758 nan 8.210 nan 0.000 0.563 276 G N 3.972 112.801 108.800 0.049 0.000 2.179 276 G HA2 -0.238 3.731 3.960 0.015 0.000 0.260 276 G HA3 -0.238 3.731 3.960 0.015 0.000 0.260 276 G C 0.440 175.373 174.900 0.055 0.000 0.977 276 G CA 0.005 45.133 45.100 0.045 0.000 0.641 276 G HN 1.039 nan 8.290 nan 0.000 0.533 277 A N -0.015 122.849 122.820 0.073 0.000 2.386 277 A HA 0.555 4.884 4.320 0.015 0.000 0.248 277 A C 0.756 178.364 177.584 0.040 0.000 1.082 277 A CA 0.409 52.480 52.037 0.057 0.000 0.789 277 A CB 0.250 19.285 19.000 0.057 0.000 1.025 277 A HN 0.852 nan 8.150 nan 0.000 0.490 278 N N 1.578 120.301 118.700 0.038 0.000 2.359 278 N HA 0.017 4.766 4.740 0.015 0.000 0.261 278 N C -1.813 173.701 175.510 0.006 0.000 1.267 278 N CA -1.288 51.792 53.050 0.051 0.000 0.864 278 N CB 0.729 39.294 38.487 0.130 0.000 1.063 278 N HN 0.192 nan 8.380 nan 0.000 0.474 279 P HA -0.110 nan 4.420 nan 0.000 0.217 279 P C 1.382 178.679 177.300 -0.006 0.000 1.148 279 P CA 1.105 64.213 63.100 0.014 0.000 0.828 279 P CB 0.253 31.969 31.700 0.026 0.000 0.783 280 L N -1.565 119.669 121.223 0.019 0.000 2.156 280 L HA -0.092 4.257 4.340 0.015 0.000 0.208 280 L C 2.414 179.152 176.870 -0.219 0.000 1.095 280 L CA 1.222 56.097 54.840 0.059 0.000 0.770 280 L CB -0.981 41.205 42.059 0.211 0.000 0.914 280 L HN -0.035 nan 8.230 nan 0.000 0.439 281 A N -0.218 122.321 122.820 -0.468 0.000 1.898 281 A HA -0.124 4.205 4.320 0.015 0.000 0.216 281 A C 2.333 179.617 177.584 -0.500 0.000 1.181 281 A CA 1.465 52.962 52.037 -0.900 0.000 0.620 281 A CB -0.733 17.849 19.000 -0.697 0.000 0.819 281 A HN 0.151 nan 8.150 nan 0.000 0.442 282 V N 0.592 120.355 119.914 -0.252 0.000 2.287 282 V HA -0.303 3.825 4.120 0.015 0.000 0.248 282 V C 2.346 178.374 176.094 -0.111 0.000 1.053 282 V CA 2.623 64.862 62.300 -0.100 0.000 1.027 282 V CB -0.860 30.988 31.823 0.042 0.000 0.646 282 V HN 0.752 nan 8.190 nan 0.000 0.447 283 D N -0.472 119.867 120.400 -0.101 0.000 2.104 283 D HA -0.201 4.448 4.640 0.015 0.000 0.194 283 D C 1.967 178.186 176.300 -0.135 0.000 0.994 283 D CA 1.317 55.281 54.000 -0.059 0.000 0.830 283 D CB -0.130 40.719 40.800 0.082 0.000 0.959 283 D HN 0.268 nan 8.370 nan 0.000 0.452 284 L N 0.207 121.231 121.223 -0.331 0.000 2.046 284 L HA -0.054 4.295 4.340 0.015 0.000 0.208 284 L C 2.101 178.798 176.870 -0.288 0.000 1.077 284 L CA 1.453 55.989 54.840 -0.506 0.000 0.747 284 L CB -0.583 41.001 42.059 -0.791 0.000 0.896 284 L HN 0.215 nan 8.230 nan 0.000 0.432 285 L N -0.708 120.351 121.223 -0.274 0.000 2.042 285 L HA -0.250 4.099 4.340 0.015 0.000 0.210 285 L C 2.516 179.353 176.870 -0.056 0.000 1.076 285 L CA 1.638 56.386 54.840 -0.154 0.000 0.749 285 L CB -0.639 41.310 42.059 -0.183 0.000 0.893 285 L HN 0.363 nan 8.230 nan 0.000 0.432 286 E N -0.175 119.883 120.200 -0.236 0.000 2.153 286 E HA -0.196 4.163 4.350 0.015 0.000 0.194 286 E C 2.051 178.526 176.600 -0.208 0.000 0.988 286 E CA 0.796 56.897 56.400 -0.498 0.000 0.811 286 E CB 0.075 29.416 29.700 -0.599 0.000 0.746 286 E HN 0.348 nan 8.360 nan 0.000 0.466 287 K N 0.016 120.341 120.400 -0.126 0.000 2.228 287 K HA 0.021 4.350 4.320 0.015 0.000 0.202 287 K C 1.904 178.504 176.600 -0.001 0.000 1.051 287 K CA 0.841 57.103 56.287 -0.042 0.000 0.960 287 K CB 0.003 32.493 32.500 -0.016 0.000 0.743 287 K HN 0.244 nan 8.250 nan 0.000 0.458 288 M N 0.101 119.685 119.600 -0.028 0.000 2.357 288 M HA 0.061 4.550 4.480 0.015 0.000 0.266 288 M C 0.985 177.297 176.300 0.019 0.000 1.095 288 M CA 0.762 56.064 55.300 0.003 0.000 1.156 288 M CB 0.092 32.660 32.600 -0.052 0.000 1.365 288 M HN -0.123 nan 8.290 nan 0.000 0.447 289 L N 1.696 122.898 121.223 -0.035 0.000 2.727 289 L HA 0.211 4.560 4.340 0.015 0.000 0.237 289 L C -0.689 176.320 176.870 0.232 0.000 1.370 289 L CA -0.589 54.185 54.840 -0.109 0.000 1.248 289 L CB -0.552 41.465 42.059 -0.070 0.000 1.556 289 L HN -0.045 nan 8.230 nan 0.000 0.420 290 V N 0.813 120.922 119.914 0.324 0.000 2.427 290 V HA 0.073 4.202 4.120 0.015 0.000 0.286 290 V C 1.039 177.401 176.094 0.445 0.000 1.034 290 V CA -0.477 62.009 62.300 0.311 0.000 0.893 290 V CB 2.377 34.312 31.823 0.186 0.000 0.982 290 V HN 0.362 nan 8.190 nan 0.000 0.452 291 L N 2.879 124.319 121.223 0.362 0.000 2.017 291 L HA 0.008 4.357 4.340 0.015 0.000 0.208 291 L C 1.273 178.260 176.870 0.195 0.000 1.073 291 L CA 1.700 56.703 54.840 0.272 0.000 0.745 291 L CB -0.339 41.858 42.059 0.229 0.000 0.894 291 L HN 0.783 nan 8.230 nan 0.000 0.432 292 D N -1.202 119.299 120.400 0.169 0.000 2.344 292 D HA 0.003 4.652 4.640 0.015 0.000 0.253 292 D C 1.452 177.834 176.300 0.137 0.000 1.255 292 D CA 0.727 54.807 54.000 0.133 0.000 0.894 292 D CB 1.181 42.040 40.800 0.097 0.000 1.067 292 D HN 0.356 nan 8.370 nan 0.000 0.492 293 S N 3.004 118.782 115.700 0.130 0.000 2.400 293 S HA -0.221 4.258 4.470 0.015 0.000 0.232 293 S C 1.245 175.910 174.600 0.108 0.000 1.025 293 S CA 0.897 59.174 58.200 0.127 0.000 0.993 293 S CB -0.013 63.254 63.200 0.110 0.000 0.808 293 S HN 0.437 nan 8.310 nan 0.000 0.478 294 D N 1.820 122.274 120.400 0.090 0.000 2.221 294 D HA -0.018 4.630 4.640 0.015 0.000 0.204 294 D C 1.668 178.012 176.300 0.073 0.000 0.982 294 D CA 1.071 55.115 54.000 0.072 0.000 0.857 294 D CB -0.142 40.693 40.800 0.059 0.000 0.934 294 D HN 0.614 nan 8.370 nan 0.000 0.475 295 K N -0.130 120.321 120.400 0.085 0.000 2.358 295 K HA 0.153 4.482 4.320 0.015 0.000 0.197 295 K C 0.640 177.295 176.600 0.092 0.000 1.025 295 K CA -0.261 56.074 56.287 0.080 0.000 1.104 295 K CB 0.891 33.435 32.500 0.074 0.000 0.855 295 K HN -0.035 nan 8.250 nan 0.000 0.531 296 R N 1.363 121.932 120.500 0.115 0.000 2.694 296 R HA 0.157 4.506 4.340 0.015 0.000 0.268 296 R C 0.280 176.641 176.300 0.102 0.000 1.061 296 R CA -0.152 56.024 56.100 0.126 0.000 1.133 296 R CB 0.528 30.930 30.300 0.169 0.000 1.020 296 R HN 0.100 nan 8.270 nan 0.000 0.475 297 I N 1.547 122.172 120.570 0.092 0.000 2.696 297 I HA -0.010 4.169 4.170 0.015 0.000 0.284 297 I C 0.608 176.785 176.117 0.100 0.000 1.129 297 I CA 0.231 61.584 61.300 0.088 0.000 1.410 297 I CB 0.926 38.973 38.000 0.079 0.000 1.399 297 I HN 0.726 nan 8.210 nan 0.000 0.579 298 T N 3.575 118.189 114.554 0.100 0.000 2.881 298 T HA 0.472 4.831 4.350 0.015 0.000 0.278 298 T C 1.022 175.786 174.700 0.108 0.000 0.982 298 T CA -0.176 61.993 62.100 0.116 0.000 0.989 298 T CB 1.609 70.542 68.868 0.108 0.000 1.058 298 T HN 0.704 nan 8.240 nan 0.000 0.529 299 A N 0.949 123.842 122.820 0.122 0.000 1.902 299 A HA 0.180 4.508 4.320 0.015 0.000 0.217 299 A C 2.630 180.230 177.584 0.027 0.000 1.181 299 A CA 1.836 53.896 52.037 0.039 0.000 0.623 299 A CB -1.570 17.409 19.000 -0.035 0.000 0.818 299 A HN 1.248 nan 8.150 nan 0.000 0.443 300 A N -0.831 122.025 122.820 0.060 0.000 1.933 300 A HA -0.203 4.126 4.320 0.015 0.000 0.218 300 A C 2.119 179.744 177.584 0.068 0.000 1.175 300 A CA 1.752 53.827 52.037 0.063 0.000 0.628 300 A CB -0.520 18.528 19.000 0.079 0.000 0.814 300 A HN 0.650 nan 8.150 nan 0.000 0.444 301 Q N -0.677 119.171 119.800 0.080 0.000 2.079 301 Q HA -0.007 4.342 4.340 0.015 0.000 0.200 301 Q C 2.414 178.482 176.000 0.113 0.000 0.974 301 Q CA 1.345 57.201 55.803 0.089 0.000 0.840 301 Q CB -0.394 28.399 28.738 0.093 0.000 0.898 301 Q HN 0.666 nan 8.270 nan 0.000 0.430 302 A N 0.812 123.705 122.820 0.120 0.000 1.940 302 A HA -0.176 4.152 4.320 0.015 0.000 0.219 302 A C 2.033 179.773 177.584 0.261 0.000 1.176 302 A CA 1.145 53.298 52.037 0.194 0.000 0.631 302 A CB -0.720 18.368 19.000 0.147 0.000 0.814 302 A HN 0.320 nan 8.150 nan 0.000 0.446 303 L N -1.052 120.212 121.223 0.068 0.000 2.131 303 L HA -0.175 4.174 4.340 0.015 0.000 0.210 303 L C 2.697 179.436 176.870 -0.219 0.000 1.092 303 L CA 0.959 55.785 54.840 -0.024 0.000 0.759 303 L CB -0.325 41.713 42.059 -0.034 0.000 0.903 303 L HN 0.437 nan 8.230 nan 0.000 0.435 304 A N -2.268 120.423 122.820 -0.214 0.000 2.251 304 A HA -0.052 4.277 4.320 0.015 0.000 0.209 304 A C 0.881 178.478 177.584 0.022 0.000 1.187 304 A CA -0.105 51.749 52.037 -0.305 0.000 0.823 304 A CB -0.650 18.307 19.000 -0.071 0.000 0.846 304 A HN 0.311 nan 8.150 nan 0.000 0.486 305 H N 0.018 119.147 119.070 0.098 0.000 2.732 305 H HA 0.348 4.913 4.556 0.014 0.000 0.351 305 H C 1.403 176.792 175.328 0.102 0.000 1.090 305 H CA 0.413 56.530 56.048 0.114 0.000 1.431 305 H CB 1.296 31.144 29.762 0.144 0.000 1.447 305 H HN 0.152 nan 8.280 nan 0.000 0.582 306 A N 5.084 127.813 122.820 -0.151 0.000 2.032 306 A HA -0.273 4.056 4.320 0.015 0.000 0.221 306 A C 1.934 179.581 177.584 0.105 0.000 1.165 306 A CA 1.427 53.449 52.037 -0.026 0.000 0.645 306 A CB -0.952 17.971 19.000 -0.128 0.000 0.807 306 A HN 0.853 nan 8.150 nan 0.000 0.453 307 Y N -0.542 119.814 120.300 0.093 0.000 2.315 307 Y HA -0.171 4.388 4.550 0.015 0.000 0.288 307 Y C 0.968 176.672 175.900 -0.327 0.000 1.154 307 Y CA 1.299 59.273 58.100 -0.211 0.000 1.229 307 Y CB -0.301 37.852 38.460 -0.510 0.000 0.980 307 Y HN 0.315 nan 8.280 nan 0.000 0.540 308 F N -1.074 118.985 119.950 0.183 0.000 2.641 308 F HA 0.386 4.922 4.527 0.015 0.000 0.302 308 F C 2.042 177.888 175.800 0.077 0.000 1.098 308 F CA 0.055 58.129 58.000 0.123 0.000 1.318 308 F CB -0.982 38.191 39.000 0.287 0.000 1.035 308 F HN 0.051 nan 8.300 nan 0.000 0.551 309 A N 0.338 123.244 122.820 0.143 0.000 1.971 309 A HA -0.346 3.983 4.320 0.015 0.000 0.222 309 A C 2.290 179.862 177.584 -0.019 0.000 1.182 309 A CA 2.370 54.458 52.037 0.085 0.000 0.649 309 A CB -0.808 18.206 19.000 0.023 0.000 0.818 309 A HN 0.506 nan 8.150 nan 0.000 0.458 310 Q N -2.480 117.223 119.800 -0.162 0.000 2.291 310 Q HA -0.165 4.184 4.340 0.015 0.000 0.205 310 Q C 1.177 176.831 176.000 -0.577 0.000 0.970 310 Q CA 1.764 57.316 55.803 -0.418 0.000 0.876 310 Q CB -0.107 28.243 28.738 -0.647 0.000 0.935 310 Q HN 0.812 nan 8.270 nan 0.000 0.455 311 Y N -2.147 118.062 120.300 -0.151 0.000 2.467 311 Y HA 0.179 4.737 4.550 0.014 0.000 0.259 311 Y C 0.304 175.977 175.900 -0.379 0.000 1.084 311 Y CA -0.446 57.412 58.100 -0.404 0.000 1.275 311 Y CB 0.023 37.958 38.460 -0.875 0.000 1.208 311 Y HN 0.138 nan 8.280 nan 0.000 0.511 312 H N 2.051 121.087 119.070 -0.057 0.000 3.034 312 H HA 0.204 4.769 4.556 0.015 0.000 0.324 312 H C -0.859 174.547 175.328 0.131 0.000 1.015 312 H CA 0.269 56.416 56.048 0.165 0.000 1.429 312 H CB 0.308 30.218 29.762 0.246 0.000 1.429 312 H HN 0.090 nan 8.280 nan 0.000 0.585 313 D N 6.842 127.123 120.400 -0.198 0.000 2.319 313 D HA 0.122 4.771 4.640 0.015 0.000 0.237 313 D C -2.163 174.017 176.300 -0.200 0.000 1.353 313 D CA -1.762 52.099 54.000 -0.231 0.000 0.992 313 D CB 1.430 42.217 40.800 -0.021 0.000 1.368 313 D HN 0.373 nan 8.370 nan 0.000 0.564 314 P HA -0.090 nan 4.420 nan 0.000 0.221 314 P C 0.296 177.607 177.300 0.019 0.000 1.145 314 P CA 0.831 63.895 63.100 -0.059 0.000 0.795 314 P CB 0.586 32.269 31.700 -0.030 0.000 0.775 315 D N -0.761 119.637 120.400 -0.003 0.000 2.349 315 D HA 0.003 4.652 4.640 0.015 0.000 0.214 315 D C 0.398 176.722 176.300 0.040 0.000 1.063 315 D CA 0.585 54.600 54.000 0.024 0.000 0.847 315 D CB -0.028 40.779 40.800 0.012 0.000 0.933 315 D HN 0.184 nan 8.370 nan 0.000 0.513 316 D N 0.509 120.942 120.400 0.055 0.000 2.819 316 D HA 0.079 4.728 4.640 0.015 0.000 0.326 316 D C -0.676 175.691 176.300 0.113 0.000 1.408 316 D CA -0.101 53.943 54.000 0.073 0.000 0.811 316 D CB 0.103 40.947 40.800 0.073 0.000 1.148 316 D HN -0.114 nan 8.370 nan 0.000 0.457 317 E N 1.550 121.826 120.200 0.126 0.000 3.386 317 E HA 0.207 4.566 4.350 0.015 0.000 0.236 317 E C -2.436 174.267 176.600 0.172 0.000 1.227 317 E CA -1.499 54.996 56.400 0.157 0.000 0.970 317 E CB 1.470 31.272 29.700 0.170 0.000 1.343 317 E HN 0.235 nan 8.360 nan 0.000 0.397 318 P HA -0.005 nan 4.420 nan 0.000 0.269 318 P C 0.097 177.590 177.300 0.322 0.000 1.215 318 P CA -0.160 63.077 63.100 0.229 0.000 0.780 318 P CB 1.085 32.910 31.700 0.209 0.000 0.898 319 V N -1.203 118.858 119.914 0.244 0.000 3.096 319 V HA 0.850 4.979 4.120 0.015 0.000 0.319 319 V C 0.136 176.313 176.094 0.139 0.000 1.082 319 V CA -1.179 61.217 62.300 0.159 0.000 1.022 319 V CB 0.834 32.703 31.823 0.077 0.000 1.103 319 V HN 0.762 nan 8.190 nan 0.000 0.455 320 A N 0.745 123.437 122.820 -0.213 0.000 2.264 320 A HA 0.608 4.937 4.320 0.015 0.000 0.304 320 A C -0.132 177.443 177.584 -0.015 0.000 1.100 320 A CA -0.581 51.264 52.037 -0.320 0.000 0.839 320 A CB 0.199 18.601 19.000 -0.997 0.000 1.121 320 A HN 0.944 nan 8.150 nan 0.000 0.496 321 D N 0.747 121.192 120.400 0.075 0.000 2.357 321 D HA 0.356 5.005 4.640 0.015 0.000 0.242 321 D C -2.314 174.145 176.300 0.266 0.000 1.153 321 D CA -0.752 53.335 54.000 0.145 0.000 0.918 321 D CB 0.098 40.973 40.800 0.125 0.000 1.181 321 D HN 0.174 nan 8.370 nan 0.000 0.435 322 P HA -0.017 nan 4.420 nan 0.000 0.265 322 P C -0.892 176.509 177.300 0.168 0.000 1.193 322 P CA 0.277 63.461 63.100 0.141 0.000 0.765 322 P CB 0.146 31.900 31.700 0.090 0.000 0.823 323 Y N 2.729 122.944 120.300 -0.142 0.000 2.345 323 Y HA 0.313 4.871 4.550 0.013 0.000 0.331 323 Y C -0.456 175.363 175.900 -0.135 0.000 0.959 323 Y CA -1.373 56.505 58.100 -0.369 0.000 1.204 323 Y CB 0.702 38.769 38.460 -0.655 0.000 1.135 323 Y HN 0.239 nan 8.280 nan 0.000 0.477 324 D N 5.321 125.470 120.400 -0.417 0.000 2.352 324 D HA 0.074 4.723 4.640 0.015 0.000 0.245 324 D C -0.077 175.979 176.300 -0.406 0.000 1.224 324 D CA 0.028 53.850 54.000 -0.297 0.000 0.879 324 D CB 0.711 41.443 40.800 -0.113 0.000 1.057 324 D HN 0.763 nan 8.370 nan 0.000 0.491 325 Q N 1.867 121.460 119.800 -0.344 0.000 2.206 325 Q HA 0.109 4.458 4.340 0.015 0.000 0.265 325 Q C 0.703 176.468 176.000 -0.391 0.000 0.866 325 Q CA -0.371 55.198 55.803 -0.389 0.000 1.073 325 Q CB 0.138 28.658 28.738 -0.363 0.000 1.165 325 Q HN 0.354 nan 8.270 nan 0.000 0.465 326 S N 0.600 116.215 115.700 -0.141 0.000 2.442 326 S HA -0.191 4.287 4.470 0.015 0.000 0.236 326 S C 1.630 176.211 174.600 -0.032 0.000 1.007 326 S CA 0.773 58.924 58.200 -0.082 0.000 0.965 326 S CB -0.903 62.291 63.200 -0.011 0.000 0.773 326 S HN 0.645 nan 8.310 nan 0.000 0.504 327 F N 2.032 122.039 119.950 0.095 0.000 2.269 327 F HA 0.164 4.700 4.527 0.014 0.000 0.301 327 F C 2.031 178.011 175.800 0.299 0.000 1.082 327 F CA 0.869 59.007 58.000 0.229 0.000 1.360 327 F CB -0.703 38.551 39.000 0.422 0.000 1.041 327 F HN 0.056 nan 8.300 nan 0.000 0.512 328 E N 0.803 120.597 120.200 -0.675 0.000 2.267 328 E HA -0.133 4.226 4.350 0.015 0.000 0.197 328 E C 1.836 178.406 176.600 -0.050 0.000 0.998 328 E CA 1.258 57.418 56.400 -0.399 0.000 0.830 328 E CB -0.345 29.051 29.700 -0.507 0.000 0.751 328 E HN 0.502 nan 8.360 nan 0.000 0.491 329 S N 0.124 115.809 115.700 -0.024 0.000 2.540 329 S HA 0.113 4.591 4.470 0.015 0.000 0.218 329 S C 0.638 175.286 174.600 0.080 0.000 0.977 329 S CA -0.310 57.904 58.200 0.022 0.000 0.918 329 S CB 0.568 63.757 63.200 -0.019 0.000 0.806 329 S HN 0.024 nan 8.310 nan 0.000 0.496 330 R N 2.752 123.348 120.500 0.160 0.000 2.438 330 R HA 0.180 4.529 4.340 0.015 0.000 0.287 330 R C -0.439 175.940 176.300 0.132 0.000 1.077 330 R CA -0.002 56.160 56.100 0.105 0.000 1.034 330 R CB 0.184 30.510 30.300 0.043 0.000 0.993 330 R HN 0.153 nan 8.270 nan 0.000 0.459 331 D N 4.668 125.079 120.400 0.018 0.000 2.467 331 D HA 0.253 4.902 4.640 0.015 0.000 0.220 331 D C -0.547 175.695 176.300 -0.096 0.000 1.103 331 D CA -0.218 53.802 54.000 0.034 0.000 0.886 331 D CB 0.341 41.154 40.800 0.022 0.000 1.025 331 D HN 0.291 nan 8.370 nan 0.000 0.514 332 L N 2.393 123.504 121.223 -0.186 0.000 2.301 332 L HA 0.523 4.872 4.340 0.015 0.000 0.264 332 L C 0.347 177.094 176.870 -0.205 0.000 1.016 332 L CA -1.112 53.462 54.840 -0.444 0.000 0.821 332 L CB 1.990 43.315 42.059 -1.223 0.000 1.346 332 L HN 0.071 nan 8.230 nan 0.000 0.429 333 L N 1.151 122.266 121.223 -0.181 0.000 2.439 333 L HA 0.287 4.636 4.340 0.015 0.000 0.261 333 L C 1.398 178.302 176.870 0.058 0.000 1.153 333 L CA -0.433 54.393 54.840 -0.022 0.000 0.808 333 L CB 1.029 43.062 42.059 -0.042 0.000 1.126 333 L HN 0.603 nan 8.230 nan 0.000 0.460 334 I N 0.524 121.187 120.570 0.156 0.000 2.113 334 I HA -0.351 3.828 4.170 0.015 0.000 0.242 334 I C 1.775 177.963 176.117 0.118 0.000 1.064 334 I CA 1.537 62.968 61.300 0.219 0.000 1.320 334 I CB -0.205 37.887 38.000 0.153 0.000 1.028 334 I HN 0.759 nan 8.210 nan 0.000 0.406 335 D N 0.455 120.862 120.400 0.012 0.000 2.218 335 D HA -0.164 4.485 4.640 0.015 0.000 0.204 335 D C 2.103 178.354 176.300 -0.081 0.000 0.976 335 D CA 1.125 55.090 54.000 -0.059 0.000 0.853 335 D CB -0.131 40.630 40.800 -0.065 0.000 0.939 335 D HN 0.503 nan 8.370 nan 0.000 0.481 336 E N -0.642 119.491 120.200 -0.112 0.000 2.072 336 E HA -0.117 4.242 4.350 0.015 0.000 0.190 336 E C 2.096 178.575 176.600 -0.201 0.000 0.982 336 E CA 0.470 56.744 56.400 -0.209 0.000 0.803 336 E CB -0.149 29.352 29.700 -0.332 0.000 0.755 336 E HN 0.412 nan 8.360 nan 0.000 0.453 337 W N 1.780 123.026 121.300 -0.090 0.000 2.388 337 W HA -0.110 4.559 4.660 0.014 0.000 0.294 337 W C 2.488 178.983 176.519 -0.039 0.000 1.212 337 W CA 0.578 57.867 57.345 -0.095 0.000 1.271 337 W CB 0.145 29.626 29.460 0.035 0.000 1.126 337 W HN -0.004 nan 8.180 nan 0.000 0.535 338 K N 0.107 120.561 120.400 0.091 0.000 2.025 338 K HA -0.192 4.136 4.320 0.015 0.000 0.207 338 K C 2.329 178.928 176.600 -0.001 0.000 1.049 338 K CA 1.671 57.789 56.287 -0.281 0.000 0.933 338 K CB -0.499 31.623 32.500 -0.630 0.000 0.714 338 K HN -0.045 nan 8.250 nan 0.000 0.438 339 S N 0.604 116.296 115.700 -0.013 0.000 2.382 339 S HA -0.068 4.411 4.470 0.015 0.000 0.228 339 S C 1.927 176.585 174.600 0.096 0.000 1.027 339 S CA 0.860 59.081 58.200 0.034 0.000 0.991 339 S CB -0.208 62.974 63.200 -0.031 0.000 0.823 339 S HN 0.336 nan 8.310 nan 0.000 0.469 340 L N 0.678 121.926 121.223 0.042 0.000 2.046 340 L HA -0.093 4.256 4.340 0.015 0.000 0.208 340 L C 2.772 179.822 176.870 0.299 0.000 1.077 340 L CA 1.645 56.512 54.840 0.046 0.000 0.747 340 L CB -1.112 40.757 42.059 -0.318 0.000 0.896 340 L HN 0.346 nan 8.230 nan 0.000 0.432 341 T N -1.303 113.510 114.554 0.432 0.000 2.746 341 T HA -0.261 4.098 4.350 0.015 0.000 0.267 341 T C 1.688 176.596 174.700 0.348 0.000 1.039 341 T CA 1.427 63.862 62.100 0.559 0.000 1.142 341 T CB -0.408 68.917 68.868 0.762 0.000 0.866 341 T HN 0.262 nan 8.240 nan 0.000 0.444 342 Y N 2.529 122.871 120.300 0.069 0.000 2.128 342 Y HA -0.209 4.350 4.550 0.016 0.000 0.284 342 Y C 2.131 177.933 175.900 -0.163 0.000 1.154 342 Y CA 1.493 59.365 58.100 -0.380 0.000 1.149 342 Y CB -0.557 37.606 38.460 -0.494 0.000 0.976 342 Y HN 0.175 nan 8.280 nan 0.000 0.505 343 D N -0.098 120.287 120.400 -0.026 0.000 2.149 343 D HA -0.171 4.478 4.640 0.015 0.000 0.198 343 D C 1.986 178.258 176.300 -0.048 0.000 0.990 343 D CA 1.461 55.420 54.000 -0.068 0.000 0.839 343 D CB -0.155 40.666 40.800 0.036 0.000 0.948 343 D HN 0.462 nan 8.370 nan 0.000 0.460 344 E N 0.449 120.677 120.200 0.047 0.000 2.150 344 E HA -0.078 4.281 4.350 0.015 0.000 0.193 344 E C 2.442 179.066 176.600 0.041 0.000 0.985 344 E CA 0.182 56.624 56.400 0.069 0.000 0.814 344 E CB -0.135 29.624 29.700 0.098 0.000 0.752 344 E HN 0.175 nan 8.360 nan 0.000 0.466 345 V N 2.303 122.196 119.914 -0.034 0.000 2.270 345 V HA -0.223 3.906 4.120 0.015 0.000 0.245 345 V C 2.536 178.593 176.094 -0.062 0.000 1.043 345 V CA 1.823 64.094 62.300 -0.048 0.000 1.014 345 V CB -0.649 31.106 31.823 -0.113 0.000 0.645 345 V HN 0.337 nan 8.190 nan 0.000 0.447 346 I N 0.218 120.635 120.570 -0.255 0.000 2.614 346 I HA -0.088 4.091 4.170 0.015 0.000 0.258 346 I C 2.148 178.229 176.117 -0.059 0.000 1.189 346 I CA 1.773 62.954 61.300 -0.197 0.000 1.462 346 I CB -0.478 37.291 38.000 -0.387 0.000 1.092 346 I HN 0.389 nan 8.210 nan 0.000 0.442 347 S N 0.296 115.981 115.700 -0.025 0.000 2.575 347 S HA 0.103 4.582 4.470 0.015 0.000 0.215 347 S C 0.642 175.270 174.600 0.046 0.000 0.966 347 S CA -0.613 57.590 58.200 0.005 0.000 0.911 347 S CB -0.827 62.376 63.200 0.005 0.000 0.780 347 S HN 0.445 nan 8.310 nan 0.000 0.514 348 F N 3.136 123.071 119.950 -0.026 0.000 2.608 348 F HA 0.362 4.898 4.527 0.016 0.000 0.380 348 F C -0.351 175.450 175.800 0.003 0.000 1.083 348 F CA -0.324 57.673 58.000 -0.004 0.000 1.266 348 F CB 0.552 39.558 39.000 0.009 0.000 1.076 348 F HN -0.060 nan 8.300 nan 0.000 0.574 349 V N 8.391 127.706 119.914 -0.998 0.000 2.378 349 V HA 0.304 4.433 4.120 0.015 0.000 0.288 349 V C -2.025 173.389 176.094 -1.134 0.000 1.016 349 V CA -1.929 59.914 62.300 -0.763 0.000 0.840 349 V CB 1.291 32.885 31.823 -0.382 0.000 0.994 349 V HN 0.684 nan 8.190 nan 0.000 0.431 350 P HA 0.108 nan 4.420 nan 0.000 0.265 350 P C -2.378 174.807 177.300 -0.191 0.000 1.187 350 P CA -0.470 62.463 63.100 -0.278 0.000 0.766 350 P CB -0.137 31.542 31.700 -0.036 0.000 0.820 351 P HA 0.258 nan 4.420 nan 0.000 0.274 351 P C -2.423 174.866 177.300 -0.018 0.000 1.231 351 P CA -1.331 61.752 63.100 -0.027 0.000 0.790 351 P CB -0.438 31.285 31.700 0.038 0.000 0.951 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 352 P CB 0.000 31.691 31.700 -0.014 0.000 0.726