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 3kd2_1_C DATA FIRST_RESID 25 DATA SEQUENCE AEEFPVPNGF ESAYREVDGV KLHYVKGGQG PLVMLVHGFG QTWYEWHQLM DATA SEQUENCE PELAKRFTVI APDLPGLGQS EPPKTGYSGE QVAVYLHKLA RQFSPDRPFD DATA SEQUENCE LVAHDIGIWN TYPMVVKNQA DIARLVYMEA PIPDARIYRF PAFTAQGESL DATA SEQUENCE VWHFSFFAAD DRLAETLIAG KERFFLEHFI KSHASNTEVF SERLLDLYAR DATA SEQUENCE SYAKPHSLNA SFEYYRALNE SVRQNAELAK TRLQMPTMTL AGGGHGGMGT DATA SEQUENCE FQLEQMKAYA EDVEGHVLPG cGHWLPEEcA APMNRLVIDF LSR 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 25 A HA 0.000 nan 4.320 nan 0.000 0.244 25 A C 0.000 177.569 177.584 -0.025 0.000 1.274 25 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 25 A CB 0.000 19.000 19.000 -0.001 0.000 0.831 26 E N 1.649 121.842 120.200 -0.012 0.000 2.415 26 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 26 E C 0.341 176.897 176.600 -0.073 0.000 0.995 26 E CA 0.181 56.585 56.400 0.006 0.000 0.915 26 E CB 0.694 30.432 29.700 0.064 0.000 0.951 26 E HN 0.605 nan 8.360 nan 0.000 0.449 27 E N 1.610 121.761 120.200 -0.081 0.000 2.216 27 E HA -0.030 4.319 4.350 -0.000 0.000 0.192 27 E C -0.179 175.897 176.600 -0.873 0.000 0.988 27 E CA 0.728 56.873 56.400 -0.424 0.000 0.834 27 E CB 0.182 29.665 29.700 -0.362 0.000 0.772 27 E HN 0.299 nan 8.360 nan 0.000 0.479 28 F N -0.255 119.625 119.950 -0.116 0.000 2.599 28 F HA 0.342 4.869 4.527 -0.000 0.000 0.311 28 F C -2.418 173.328 175.800 -0.089 0.000 1.076 28 F CA -3.142 54.628 58.000 -0.383 0.000 0.937 28 F CB 1.253 39.758 39.000 -0.825 0.000 1.282 28 F HN -0.280 nan 8.300 nan 0.000 0.460 29 P HA 0.179 nan 4.420 nan 0.000 0.271 29 P C -0.753 176.763 177.300 0.360 0.000 1.220 29 P CA -0.189 62.978 63.100 0.112 0.000 0.768 29 P CB 0.765 32.479 31.700 0.023 0.000 0.848 30 V N 6.227 126.322 119.914 0.302 0.000 2.498 30 V HA 0.239 4.359 4.120 -0.000 0.000 0.279 30 V C -1.751 174.479 176.094 0.227 0.000 1.048 30 V CA -1.454 61.021 62.300 0.292 0.000 0.967 30 V CB 0.357 32.256 31.823 0.128 0.000 0.988 30 V HN 0.558 nan 8.190 nan 0.000 0.473 31 P HA 0.147 nan 4.420 nan 0.000 0.269 31 P C -0.289 177.155 177.300 0.239 0.000 1.215 31 P CA -0.329 62.865 63.100 0.156 0.000 0.780 31 P CB 0.203 31.876 31.700 -0.045 0.000 0.898 32 N N 0.897 119.724 118.700 0.212 0.000 2.357 32 N HA 0.239 4.979 4.740 -0.000 0.000 0.257 32 N C 1.251 176.932 175.510 0.285 0.000 1.250 32 N CA 1.114 54.284 53.050 0.200 0.000 0.862 32 N CB -0.160 38.412 38.487 0.142 0.000 1.066 32 N HN 0.770 nan 8.380 nan 0.000 0.468 33 G N 0.858 109.774 108.800 0.192 0.000 2.176 33 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.253 33 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.253 33 G C -0.222 174.671 174.900 -0.012 0.000 0.979 33 G CA -0.323 44.830 45.100 0.089 0.000 0.641 33 G HN 0.480 nan 8.290 nan 0.000 0.530 34 F N 0.984 120.942 119.950 0.014 0.000 2.523 34 F HA 0.629 5.156 4.527 -0.000 0.000 0.329 34 F C 0.511 176.280 175.800 -0.051 0.000 1.061 34 F CA -0.600 57.388 58.000 -0.021 0.000 0.967 34 F CB 1.542 40.529 39.000 -0.022 0.000 1.218 34 F HN 0.260 nan 8.300 nan 0.000 0.480 35 E N -0.125 120.116 120.200 0.069 0.000 2.222 35 E HA 0.473 4.823 4.350 -0.000 0.000 0.267 35 E C -1.257 175.253 176.600 -0.150 0.000 0.884 35 E CA -1.073 55.312 56.400 -0.024 0.000 0.764 35 E CB 1.943 31.622 29.700 -0.035 0.000 1.169 35 E HN 0.345 nan 8.360 nan 0.000 0.413 36 S N 2.024 117.621 115.700 -0.171 0.000 2.489 36 S HA 0.679 5.149 4.470 -0.000 0.000 0.277 36 S C -0.634 173.767 174.600 -0.333 0.000 1.230 36 S CA 0.105 58.129 58.200 -0.294 0.000 1.053 36 S CB 0.277 63.434 63.200 -0.071 0.000 0.955 36 S HN 0.723 nan 8.310 nan 0.000 0.488 37 A N 4.138 126.513 122.820 -0.743 0.000 2.567 37 A HA 0.834 5.154 4.320 -0.000 0.000 0.289 37 A C -2.135 174.876 177.584 -0.954 0.000 1.177 37 A CA -0.699 50.953 52.037 -0.641 0.000 0.694 37 A CB 0.917 19.621 19.000 -0.493 0.000 1.292 37 A HN 0.793 nan 8.150 nan 0.000 0.425 38 Y N -0.154 120.022 120.300 -0.207 0.000 2.477 38 Y HA 0.747 5.297 4.550 -0.000 0.000 0.347 38 Y C 0.187 176.248 175.900 0.269 0.000 0.981 38 Y CA -0.755 57.380 58.100 0.060 0.000 1.033 38 Y CB 2.004 40.514 38.460 0.084 0.000 1.245 38 Y HN 0.560 nan 8.280 nan 0.000 0.455 39 R N 1.274 122.081 120.500 0.511 0.000 2.628 39 R HA 0.317 4.657 4.340 -0.000 0.000 0.288 39 R C -1.229 175.221 176.300 0.250 0.000 0.980 39 R CA -1.248 55.066 56.100 0.355 0.000 0.891 39 R CB 2.209 32.711 30.300 0.337 0.000 1.188 39 R HN 0.731 nan 8.270 nan 0.000 0.450 40 E N 1.527 121.828 120.200 0.168 0.000 2.223 40 E HA 0.279 4.629 4.350 -0.000 0.000 0.282 40 E C -1.040 175.634 176.600 0.123 0.000 1.046 40 E CA -0.242 56.238 56.400 0.133 0.000 0.857 40 E CB 0.866 30.621 29.700 0.092 0.000 1.055 40 E HN 0.228 nan 8.360 nan 0.000 0.409 41 V N 5.195 125.206 119.914 0.161 0.000 2.443 41 V HA 0.178 4.298 4.120 -0.000 0.000 0.293 41 V C -0.672 175.571 176.094 0.249 0.000 1.021 41 V CA -0.875 61.536 62.300 0.184 0.000 0.848 41 V CB 1.632 33.599 31.823 0.241 0.000 0.998 41 V HN 0.843 nan 8.190 nan 0.000 0.424 42 D N 4.258 124.745 120.400 0.145 0.000 2.701 42 D HA -0.186 4.454 4.640 -0.000 0.000 0.235 42 D C 1.361 177.765 176.300 0.174 0.000 1.155 42 D CA 1.982 56.058 54.000 0.127 0.000 0.649 42 D CB -1.077 39.755 40.800 0.054 0.000 1.050 42 D HN 1.464 nan 8.370 nan 0.000 0.425 43 G N -2.474 106.403 108.800 0.127 0.000 2.179 43 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.260 43 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.260 43 G C 0.311 175.267 174.900 0.093 0.000 0.977 43 G CA 0.264 45.422 45.100 0.096 0.000 0.641 43 G HN 0.665 nan 8.290 nan 0.000 0.533 44 V N 0.596 120.585 119.914 0.125 0.000 2.417 44 V HA 0.500 4.620 4.120 -0.000 0.000 0.291 44 V C 0.511 176.648 176.094 0.073 0.000 1.024 44 V CA -0.834 61.491 62.300 0.042 0.000 0.861 44 V CB 1.802 33.547 31.823 -0.130 0.000 0.985 44 V HN 0.322 nan 8.190 nan 0.000 0.436 45 K N 5.513 125.958 120.400 0.074 0.000 2.292 45 K HA 0.450 4.770 4.320 -0.000 0.000 0.290 45 K C -0.814 175.923 176.600 0.227 0.000 1.083 45 K CA -0.260 56.118 56.287 0.152 0.000 0.918 45 K CB 0.179 32.748 32.500 0.116 0.000 1.089 45 K HN 0.598 nan 8.250 nan 0.000 0.473 46 L N 4.489 125.872 121.223 0.267 0.000 2.312 46 L HA 0.279 4.619 4.340 -0.000 0.000 0.281 46 L C 0.492 177.573 176.870 0.352 0.000 1.070 46 L CA -0.822 54.189 54.840 0.286 0.000 0.805 46 L CB 1.012 43.217 42.059 0.243 0.000 1.174 46 L HN 0.644 nan 8.230 nan 0.000 0.434 47 H N 3.727 122.886 119.070 0.147 0.000 2.472 47 H HA 0.447 5.003 4.556 -0.000 0.000 0.335 47 H C -1.526 173.775 175.328 -0.045 0.000 1.136 47 H CA -0.412 55.498 56.048 -0.231 0.000 1.264 47 H CB 1.597 31.191 29.762 -0.280 0.000 1.486 47 H HN 0.586 nan 8.280 nan 0.000 0.517 48 Y N 0.851 120.529 120.300 -1.037 0.000 2.656 48 Y HA 0.507 5.057 4.550 -0.000 0.000 0.334 48 Y C -2.153 173.194 175.900 -0.922 0.000 1.179 48 Y CA -1.107 56.523 58.100 -0.782 0.000 1.050 48 Y CB 0.658 38.894 38.460 -0.373 0.000 1.308 48 Y HN 0.230 nan 8.280 nan 0.000 0.456 49 V N 2.311 121.902 119.914 -0.540 0.000 2.540 49 V HA 0.583 4.703 4.120 -0.000 0.000 0.302 49 V C -0.720 175.360 176.094 -0.024 0.000 1.035 49 V CA -0.859 61.146 62.300 -0.491 0.000 0.873 49 V CB 1.540 32.776 31.823 -0.979 0.000 0.992 49 V HN 0.789 nan 8.190 nan 0.000 0.428 50 K N 2.652 123.102 120.400 0.083 0.000 2.464 50 K HA 0.827 5.147 4.320 -0.000 0.000 0.253 50 K C -0.457 176.080 176.600 -0.104 0.000 0.933 50 K CA -0.294 56.028 56.287 0.058 0.000 0.801 50 K CB 2.415 34.886 32.500 -0.049 0.000 1.271 50 K HN 0.944 nan 8.250 nan 0.000 0.430 51 G N 0.761 109.306 108.800 -0.426 0.000 2.608 51 G HA2 0.658 4.617 3.960 -0.000 0.000 0.291 51 G HA3 0.658 4.617 3.960 -0.000 0.000 0.291 51 G C -0.405 174.137 174.900 -0.597 0.000 1.425 51 G CA -0.223 44.258 45.100 -1.032 0.000 0.787 51 G HN 1.013 nan 8.290 nan 0.000 0.484 52 G N -0.958 107.553 108.800 -0.480 0.000 2.728 52 G HA2 0.449 4.409 3.960 -0.000 0.000 0.294 52 G HA3 0.449 4.409 3.960 -0.000 0.000 0.294 52 G C -0.384 174.441 174.900 -0.124 0.000 1.342 52 G CA 0.566 45.539 45.100 -0.212 0.000 0.866 52 G HN 1.827 nan 8.290 nan 0.000 0.534 53 Q N -1.028 118.733 119.800 -0.065 0.000 2.435 53 Q HA 0.735 5.075 4.340 -0.000 0.000 0.282 53 Q C 0.193 176.174 176.000 -0.033 0.000 1.020 53 Q CA -0.214 55.562 55.803 -0.045 0.000 0.820 53 Q CB 1.974 30.682 28.738 -0.050 0.000 1.436 53 Q HN 2.841 nan 8.270 nan 0.000 0.395 54 G N 0.533 109.323 108.800 -0.017 0.000 2.396 54 G HA2 -0.019 3.940 3.960 -0.000 0.000 0.254 54 G HA3 -0.019 3.940 3.960 -0.000 0.000 0.254 54 G C -2.976 171.956 174.900 0.052 0.000 1.248 54 G CA -0.668 44.418 45.100 -0.022 0.000 1.033 54 G HN 0.603 nan 8.290 nan 0.000 0.502 55 P HA 0.465 nan 4.420 nan 0.000 0.269 55 P C -0.094 177.360 177.300 0.257 0.000 1.215 55 P CA -0.465 62.744 63.100 0.182 0.000 0.780 55 P CB 0.626 32.462 31.700 0.228 0.000 0.898 56 L N 3.269 124.607 121.223 0.192 0.000 2.349 56 L HA 0.310 4.650 4.340 -0.000 0.000 0.275 56 L C -0.873 176.060 176.870 0.105 0.000 1.115 56 L CA -0.040 54.875 54.840 0.124 0.000 0.820 56 L CB 0.731 42.829 42.059 0.065 0.000 1.135 56 L HN 0.053 nan 8.230 nan 0.000 0.445 57 V N 6.468 126.377 119.914 -0.008 0.000 2.444 57 V HA 0.425 4.545 4.120 -0.000 0.000 0.294 57 V C -0.051 175.975 176.094 -0.113 0.000 1.022 57 V CA -0.533 61.705 62.300 -0.102 0.000 0.850 57 V CB 1.448 33.089 31.823 -0.303 0.000 0.992 57 V HN 0.874 nan 8.190 nan 0.000 0.426 58 M N 6.218 125.770 119.600 -0.079 0.000 2.180 58 M HA 0.610 5.090 4.480 -0.000 0.000 0.350 58 M C -1.560 174.626 176.300 -0.189 0.000 1.125 58 M CA -0.431 54.788 55.300 -0.136 0.000 1.031 58 M CB 0.993 33.515 32.600 -0.129 0.000 1.623 58 M HN 0.550 nan 8.290 nan 0.000 0.451 59 L N 6.104 127.137 121.223 -0.316 0.000 2.287 59 L HA 0.607 4.947 4.340 -0.000 0.000 0.287 59 L C -1.072 175.606 176.870 -0.320 0.000 1.022 59 L CA -0.997 53.437 54.840 -0.678 0.000 0.814 59 L CB 1.523 42.787 42.059 -1.324 0.000 1.217 59 L HN 0.424 nan 8.230 nan 0.000 0.420 60 V N 1.923 121.813 119.914 -0.039 0.000 2.378 60 V HA 0.259 4.378 4.120 -0.000 0.000 0.288 60 V C -0.018 176.400 176.094 0.541 0.000 1.016 60 V CA -0.832 61.623 62.300 0.257 0.000 0.840 60 V CB 1.018 32.918 31.823 0.128 0.000 0.994 60 V HN 0.851 nan 8.190 nan 0.000 0.431 61 H N 2.923 122.340 119.070 0.578 0.000 2.598 61 H HA 0.810 5.365 4.556 -0.000 0.000 0.371 61 H C 0.466 175.830 175.328 0.059 0.000 1.468 61 H CA 0.288 56.535 56.048 0.333 0.000 1.454 61 H CB 0.878 30.733 29.762 0.155 0.000 1.579 61 H HN 0.706 nan 8.280 nan 0.000 0.611 62 G N -1.063 107.732 108.800 -0.007 0.000 3.251 62 G HA2 0.327 4.287 3.960 -0.000 0.000 0.248 62 G HA3 0.327 4.287 3.960 -0.000 0.000 0.248 62 G C -1.358 173.542 174.900 0.000 0.000 1.320 62 G CA -1.022 43.964 45.100 -0.190 0.000 0.982 62 G HN 0.668 nan 8.290 nan 0.000 0.575 63 F N 0.792 120.647 119.950 -0.158 0.000 2.563 63 F HA 0.411 4.938 4.527 -0.000 0.000 0.363 63 F C 1.383 177.154 175.800 -0.050 0.000 1.123 63 F CA 1.557 59.516 58.000 -0.068 0.000 1.307 63 F CB 0.931 39.947 39.000 0.025 0.000 1.115 63 F HN 1.220 nan 8.300 nan 0.000 0.592 64 G N 3.427 111.424 108.800 -1.339 0.000 2.199 64 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.254 64 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.254 64 G C 0.002 174.380 174.900 -0.870 0.000 0.982 64 G CA 0.424 44.732 45.100 -1.319 0.000 0.632 64 G HN 0.772 nan 8.290 nan 0.000 0.529 65 Q N -1.038 118.415 119.800 -0.579 0.000 3.022 65 Q HA 0.757 5.097 4.340 -0.000 0.000 0.313 65 Q C 0.127 175.842 176.000 -0.476 0.000 1.018 65 Q CA -0.337 55.081 55.803 -0.640 0.000 0.799 65 Q CB 1.881 30.239 28.738 -0.634 0.000 1.498 65 Q HN 0.619 nan 8.270 nan 0.000 0.494 66 T N -3.915 110.260 114.554 -0.631 0.000 2.618 66 T HA 0.233 4.582 4.350 -0.000 0.000 0.286 66 T C 0.571 174.852 174.700 -0.698 0.000 1.027 66 T CA -0.728 60.775 62.100 -0.994 0.000 1.063 66 T CB 0.025 68.556 68.868 -0.561 0.000 1.440 66 T HN 0.935 nan 8.240 nan 0.000 0.505 67 W N 0.041 121.181 121.300 -0.267 0.000 2.321 67 W HA -0.245 4.415 4.660 -0.000 0.000 0.285 67 W C 1.349 177.923 176.519 0.091 0.000 1.213 67 W CA 1.273 58.690 57.345 0.121 0.000 1.205 67 W CB -1.211 28.332 29.460 0.138 0.000 1.134 67 W HN 0.712 nan 8.180 nan 0.000 0.549 68 Y N 3.754 123.130 120.300 -1.540 0.000 2.403 68 Y HA -0.229 4.321 4.550 -0.000 0.000 0.291 68 Y C 2.652 178.207 175.900 -0.575 0.000 1.143 68 Y CA 2.471 59.562 58.100 -1.681 0.000 1.257 68 Y CB -0.658 36.545 38.460 -2.095 0.000 0.984 68 Y HN 0.316 nan 8.280 nan 0.000 0.550 69 E N -1.796 118.120 120.200 -0.473 0.000 2.333 69 E HA -0.240 4.110 4.350 -0.000 0.000 0.198 69 E C 1.105 177.370 176.600 -0.558 0.000 1.007 69 E CA 1.508 57.624 56.400 -0.473 0.000 0.845 69 E CB -0.861 28.516 29.700 -0.538 0.000 0.766 69 E HN 0.628 nan 8.360 nan 0.000 0.507 70 W N 1.574 122.790 121.300 -0.140 0.000 3.316 70 W HA 0.131 4.791 4.660 -0.000 0.000 0.327 70 W C 1.961 178.380 176.519 -0.166 0.000 1.232 70 W CA -0.091 57.195 57.345 -0.098 0.000 1.805 70 W CB 0.007 29.492 29.460 0.042 0.000 1.090 70 W HN 0.275 nan 8.180 nan 0.000 0.654 71 H N -0.055 118.891 119.070 -0.206 0.000 2.489 71 H HA -0.083 4.473 4.556 -0.000 0.000 0.293 71 H C 1.164 176.393 175.328 -0.166 0.000 1.066 71 H CA 1.410 57.327 56.048 -0.218 0.000 1.305 71 H CB -0.280 29.159 29.762 -0.537 0.000 1.386 71 H HN 0.315 nan 8.280 nan 0.000 0.551 72 Q N 0.104 119.502 119.800 -0.671 0.000 2.212 72 Q HA 0.021 4.361 4.340 -0.000 0.000 0.199 72 Q C 2.423 178.335 176.000 -0.147 0.000 0.950 72 Q CA 0.688 56.238 55.803 -0.421 0.000 0.863 72 Q CB 0.202 28.658 28.738 -0.471 0.000 0.944 72 Q HN 0.305 nan 8.270 nan 0.000 0.465 73 L N 0.336 121.523 121.223 -0.059 0.000 2.109 73 L HA -0.050 4.290 4.340 -0.000 0.000 0.207 73 L C 2.032 178.946 176.870 0.072 0.000 1.086 73 L CA 1.486 56.354 54.840 0.047 0.000 0.760 73 L CB -0.223 41.928 42.059 0.153 0.000 0.910 73 L HN 0.163 nan 8.230 nan 0.000 0.437 74 M N -0.179 119.457 119.600 0.061 0.000 2.073 74 M HA -0.173 4.307 4.480 -0.000 0.000 0.258 74 M C -0.280 176.173 176.300 0.255 0.000 1.070 74 M CA 2.435 57.792 55.300 0.095 0.000 1.103 74 M CB -1.519 30.990 32.600 -0.151 0.000 1.321 74 M HN 0.166 nan 8.290 nan 0.000 0.405 75 P HA -0.140 nan 4.420 nan 0.000 0.217 75 P C 0.822 178.250 177.300 0.214 0.000 1.150 75 P CA 1.249 64.524 63.100 0.292 0.000 0.832 75 P CB -0.139 31.663 31.700 0.169 0.000 0.787 76 E N -0.808 119.478 120.200 0.143 0.000 2.047 76 E HA -0.148 4.202 4.350 -0.000 0.000 0.191 76 E C 1.863 178.559 176.600 0.159 0.000 0.987 76 E CA 0.804 57.276 56.400 0.121 0.000 0.799 76 E CB -0.728 29.023 29.700 0.085 0.000 0.752 76 E HN 0.095 nan 8.360 nan 0.000 0.449 77 L N 0.924 122.259 121.223 0.187 0.000 2.131 77 L HA -0.073 4.266 4.340 -0.000 0.000 0.210 77 L C 2.176 179.229 176.870 0.306 0.000 1.092 77 L CA 1.500 56.491 54.840 0.252 0.000 0.759 77 L CB -0.626 41.529 42.059 0.160 0.000 0.903 77 L HN 0.026 nan 8.230 nan 0.000 0.435 78 A N -1.337 121.639 122.820 0.259 0.000 2.178 78 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 78 A C 2.187 179.825 177.584 0.089 0.000 1.157 78 A CA 1.198 53.341 52.037 0.176 0.000 0.689 78 A CB -0.513 18.589 19.000 0.169 0.000 0.787 78 A HN 0.462 nan 8.150 nan 0.000 0.465 79 K N -0.849 119.610 120.400 0.098 0.000 2.288 79 K HA -0.014 4.306 4.320 -0.000 0.000 0.201 79 K C 1.689 178.264 176.600 -0.041 0.000 1.048 79 K CA 1.094 57.400 56.287 0.031 0.000 0.956 79 K CB 0.022 32.546 32.500 0.041 0.000 0.746 79 K HN 0.442 nan 8.250 nan 0.000 0.461 80 R N -1.303 119.155 120.500 -0.070 0.000 2.435 80 R HA 0.215 4.555 4.340 -0.000 0.000 0.221 80 R C -0.232 175.688 176.300 -0.634 0.000 0.885 80 R CA -0.026 55.840 56.100 -0.390 0.000 1.018 80 R CB 0.718 30.683 30.300 -0.560 0.000 1.259 80 R HN -0.050 nan 8.270 nan 0.000 0.597 81 F N -0.354 119.595 119.950 -0.002 0.000 2.620 81 F HA 0.360 4.887 4.527 -0.000 0.000 0.320 81 F C 0.194 175.977 175.800 -0.029 0.000 1.069 81 F CA -1.129 56.866 58.000 -0.008 0.000 0.953 81 F CB 1.538 40.540 39.000 0.004 0.000 1.322 81 F HN -0.360 nan 8.300 nan 0.000 0.479 82 T N 2.117 116.773 114.554 0.169 0.000 2.794 82 T HA 0.501 4.851 4.350 -0.000 0.000 0.296 82 T C -0.485 174.242 174.700 0.046 0.000 0.949 82 T CA -0.360 61.767 62.100 0.045 0.000 1.101 82 T CB 0.723 69.593 68.868 0.003 0.000 0.905 82 T HN 0.283 nan 8.240 nan 0.000 0.516 83 V N 5.137 125.058 119.914 0.010 0.000 2.448 83 V HA 0.550 4.670 4.120 -0.000 0.000 0.295 83 V C -0.168 175.918 176.094 -0.014 0.000 1.025 83 V CA -0.878 61.444 62.300 0.036 0.000 0.859 83 V CB 1.707 33.644 31.823 0.189 0.000 0.988 83 V HN 0.819 nan 8.190 nan 0.000 0.431 84 I N 3.848 124.353 120.570 -0.109 0.000 2.498 84 I HA 0.821 4.991 4.170 -0.000 0.000 0.290 84 I C -0.175 175.884 176.117 -0.097 0.000 1.032 84 I CA -0.643 60.556 61.300 -0.168 0.000 1.073 84 I CB 1.677 39.420 38.000 -0.428 0.000 1.251 84 I HN 0.706 nan 8.210 nan 0.000 0.426 85 A N 9.307 132.127 122.820 0.000 0.000 2.431 85 A HA 0.697 5.016 4.320 -0.000 0.000 0.318 85 A C -2.822 174.868 177.584 0.175 0.000 1.330 85 A CA -1.443 50.664 52.037 0.116 0.000 0.804 85 A CB 0.391 19.576 19.000 0.309 0.000 1.135 85 A HN 0.425 nan 8.150 nan 0.000 0.483 86 P HA 0.304 nan 4.420 nan 0.000 0.281 86 P C -1.005 176.534 177.300 0.398 0.000 1.249 86 P CA -0.208 63.021 63.100 0.215 0.000 0.810 86 P CB 1.110 32.904 31.700 0.157 0.000 1.008 87 D N 1.477 122.116 120.400 0.398 0.000 2.308 87 D HA 0.234 4.874 4.640 -0.000 0.000 0.251 87 D C 0.600 177.184 176.300 0.473 0.000 1.127 87 D CA -0.157 54.173 54.000 0.550 0.000 0.876 87 D CB 0.554 41.659 40.800 0.508 0.000 1.176 87 D HN 0.247 nan 8.370 nan 0.000 0.446 88 L N 3.461 125.010 121.223 0.543 0.000 2.506 88 L HA 0.073 4.413 4.340 -0.000 0.000 0.281 88 L C -1.883 175.185 176.870 0.331 0.000 1.228 88 L CA -1.302 53.697 54.840 0.264 0.000 0.850 88 L CB -0.110 41.959 42.059 0.017 0.000 1.110 88 L HN 0.113 nan 8.230 nan 0.000 0.496 89 P HA -0.030 nan 4.420 nan 0.000 0.261 89 P C 0.716 178.197 177.300 0.301 0.000 1.183 89 P CA 1.173 64.364 63.100 0.153 0.000 0.761 89 P CB 0.610 32.262 31.700 -0.080 0.000 0.785 90 G N 2.165 111.129 108.800 0.273 0.000 2.284 90 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.247 90 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.247 90 G C -0.045 175.086 174.900 0.384 0.000 1.012 90 G CA -0.196 45.131 45.100 0.379 0.000 0.618 90 G HN 0.460 nan 8.290 nan 0.000 0.521 91 L N 0.009 121.455 121.223 0.372 0.000 2.332 91 L HA 0.655 4.995 4.340 -0.000 0.000 0.269 91 L C 1.811 178.869 176.870 0.314 0.000 1.016 91 L CA -0.294 54.735 54.840 0.316 0.000 0.809 91 L CB 1.057 43.340 42.059 0.373 0.000 1.280 91 L HN 0.968 nan 8.230 nan 0.000 0.447 92 G N 1.097 110.050 108.800 0.255 0.000 2.660 92 G HA2 -0.370 3.590 3.960 -0.000 0.000 0.321 92 G HA3 -0.370 3.590 3.960 -0.000 0.000 0.321 92 G C 0.383 175.452 174.900 0.282 0.000 1.246 92 G CA 0.638 45.920 45.100 0.303 0.000 1.000 92 G HN 0.707 nan 8.290 nan 0.000 0.550 93 Q N 0.323 120.298 119.800 0.292 0.000 2.172 93 Q HA 0.467 4.807 4.340 -0.000 0.000 0.217 93 Q C 0.226 176.431 176.000 0.342 0.000 0.832 93 Q CA 0.058 55.992 55.803 0.218 0.000 1.010 93 Q CB 0.872 29.557 28.738 -0.088 0.000 1.133 93 Q HN 0.319 nan 8.270 nan 0.000 0.489 94 S N 1.081 116.991 115.700 0.350 0.000 2.554 94 S HA 0.201 4.670 4.470 -0.000 0.000 0.278 94 S C -0.135 174.598 174.600 0.223 0.000 1.242 94 S CA -0.578 57.806 58.200 0.307 0.000 1.051 94 S CB 1.141 64.514 63.200 0.288 0.000 0.986 94 S HN 0.215 nan 8.310 nan 0.000 0.502 95 E N 2.440 122.718 120.200 0.130 0.000 2.390 95 E HA 0.147 4.497 4.350 -0.000 0.000 0.261 95 E C -2.264 174.331 176.600 -0.009 0.000 1.076 95 E CA -1.618 54.792 56.400 0.017 0.000 0.905 95 E CB 0.121 29.809 29.700 -0.020 0.000 0.984 95 E HN 0.278 nan 8.360 nan 0.000 0.427 96 P HA 0.007 nan 4.420 nan 0.000 0.269 96 P C -2.486 174.691 177.300 -0.205 0.000 1.217 96 P CA -0.859 62.222 63.100 -0.032 0.000 0.783 96 P CB -0.192 31.531 31.700 0.038 0.000 0.898 97 P HA 0.142 nan 4.420 nan 0.000 0.272 97 P C 0.108 177.300 177.300 -0.180 0.000 1.223 97 P CA 0.124 62.967 63.100 -0.429 0.000 0.784 97 P CB 0.671 32.088 31.700 -0.471 0.000 0.923 98 K N 0.153 120.558 120.400 0.008 0.000 2.361 98 K HA 0.021 4.341 4.320 -0.000 0.000 0.194 98 K C 1.535 178.175 176.600 0.067 0.000 1.032 98 K CA 0.840 57.154 56.287 0.046 0.000 1.048 98 K CB -0.004 32.542 32.500 0.075 0.000 0.842 98 K HN 0.599 nan 8.250 nan 0.000 0.526 99 T N -2.220 112.403 114.554 0.116 0.000 2.898 99 T HA 0.262 4.612 4.350 -0.000 0.000 0.241 99 T C 1.032 175.749 174.700 0.029 0.000 1.024 99 T CA 0.472 62.615 62.100 0.072 0.000 1.174 99 T CB 0.258 69.168 68.868 0.070 0.000 0.873 99 T HN 0.169 nan 8.240 nan 0.000 0.422 100 G N -1.014 107.777 108.800 -0.016 0.000 2.322 100 G HA2 0.428 4.387 3.960 -0.000 0.000 0.295 100 G HA3 0.428 4.387 3.960 -0.000 0.000 0.295 100 G C -1.197 173.613 174.900 -0.151 0.000 1.369 100 G CA -0.729 44.345 45.100 -0.043 0.000 0.821 100 G HN 0.160 nan 8.290 nan 0.000 0.536 101 Y N 0.934 121.226 120.300 -0.013 0.000 2.467 101 Y HA 0.342 4.892 4.550 -0.000 0.000 0.250 101 Y C 2.021 177.954 175.900 0.055 0.000 1.155 101 Y CA 0.243 58.283 58.100 -0.101 0.000 1.249 101 Y CB 0.649 38.914 38.460 -0.325 0.000 1.146 101 Y HN 0.583 nan 8.280 nan 0.000 0.524 102 S N -0.415 115.398 115.700 0.190 0.000 2.579 102 S HA 0.141 4.610 4.470 -0.000 0.000 0.275 102 S C 1.750 176.471 174.600 0.202 0.000 1.345 102 S CA -0.065 58.237 58.200 0.171 0.000 1.031 102 S CB 1.357 64.624 63.200 0.111 0.000 0.892 102 S HN 0.454 nan 8.310 nan 0.000 0.529 103 G N 0.718 109.635 108.800 0.195 0.000 2.469 103 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.219 103 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.219 103 G C 1.198 176.202 174.900 0.174 0.000 1.150 103 G CA 1.029 46.260 45.100 0.219 0.000 0.763 103 G HN 0.880 nan 8.290 nan 0.000 0.561 104 E N -0.198 120.076 120.200 0.123 0.000 2.150 104 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 104 E C 2.627 179.265 176.600 0.064 0.000 0.985 104 E CA 0.817 57.264 56.400 0.078 0.000 0.814 104 E CB -0.008 29.724 29.700 0.052 0.000 0.752 104 E HN 0.595 nan 8.360 nan 0.000 0.466 105 Q N -0.435 119.415 119.800 0.083 0.000 2.049 105 Q HA -0.100 4.240 4.340 -0.000 0.000 0.198 105 Q C 2.279 178.351 176.000 0.120 0.000 0.971 105 Q CA 1.342 57.181 55.803 0.061 0.000 0.833 105 Q CB 0.214 28.997 28.738 0.074 0.000 0.896 105 Q HN 0.181 nan 8.270 nan 0.000 0.434 106 V N 1.075 121.126 119.914 0.228 0.000 2.427 106 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 106 V C 2.259 178.540 176.094 0.311 0.000 1.051 106 V CA 1.679 64.198 62.300 0.365 0.000 1.048 106 V CB -0.975 31.080 31.823 0.387 0.000 0.666 106 V HN 0.375 nan 8.190 nan 0.000 0.456 107 A N -0.031 122.914 122.820 0.209 0.000 1.978 107 A HA -0.165 4.155 4.320 -0.000 0.000 0.220 107 A C 2.401 180.075 177.584 0.150 0.000 1.170 107 A CA 1.985 54.128 52.037 0.177 0.000 0.636 107 A CB -0.665 18.413 19.000 0.130 0.000 0.810 107 A HN 0.351 nan 8.150 nan 0.000 0.448 108 V N -1.302 118.644 119.914 0.054 0.000 2.287 108 V HA -0.328 3.792 4.120 -0.000 0.000 0.248 108 V C 2.364 178.455 176.094 -0.005 0.000 1.053 108 V CA 2.209 64.492 62.300 -0.028 0.000 1.027 108 V CB -1.120 30.577 31.823 -0.210 0.000 0.646 108 V HN 0.679 nan 8.190 nan 0.000 0.447 109 Y N -0.108 120.255 120.300 0.105 0.000 2.145 109 Y HA -0.160 4.390 4.550 -0.000 0.000 0.286 109 Y C 2.296 178.253 175.900 0.095 0.000 1.145 109 Y CA 1.435 59.589 58.100 0.091 0.000 1.148 109 Y CB -0.601 37.912 38.460 0.090 0.000 0.981 109 Y HN 0.139 nan 8.280 nan 0.000 0.507 110 L N -1.254 120.135 121.223 0.277 0.000 2.093 110 L HA -0.227 4.112 4.340 -0.000 0.000 0.208 110 L C 2.552 179.516 176.870 0.156 0.000 1.085 110 L CA 1.557 56.512 54.840 0.191 0.000 0.755 110 L CB -0.750 41.426 42.059 0.195 0.000 0.904 110 L HN 0.417 nan 8.230 nan 0.000 0.435 111 H N 1.239 120.373 119.070 0.107 0.000 2.321 111 H HA -0.151 4.404 4.556 -0.000 0.000 0.300 111 H C 2.083 177.445 175.328 0.056 0.000 1.087 111 H CA 1.625 57.745 56.048 0.119 0.000 1.319 111 H CB 0.327 30.160 29.762 0.118 0.000 1.379 111 H HN 0.255 nan 8.280 nan 0.000 0.501 112 K N 0.184 120.573 120.400 -0.018 0.000 2.097 112 K HA -0.119 4.200 4.320 -0.000 0.000 0.205 112 K C 2.321 178.860 176.600 -0.102 0.000 1.050 112 K CA 0.847 57.075 56.287 -0.098 0.000 0.938 112 K CB -0.070 32.423 32.500 -0.012 0.000 0.718 112 K HN 0.145 nan 8.250 nan 0.000 0.442 113 L N 1.267 122.471 121.223 -0.032 0.000 2.017 113 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 113 L C 2.247 179.073 176.870 -0.072 0.000 1.073 113 L CA 1.835 56.661 54.840 -0.023 0.000 0.745 113 L CB -0.672 41.404 42.059 0.028 0.000 0.894 113 L HN 0.107 nan 8.230 nan 0.000 0.432 114 A N -0.489 122.197 122.820 -0.224 0.000 1.883 114 A HA -0.211 4.108 4.320 -0.000 0.000 0.217 114 A C 2.328 179.697 177.584 -0.358 0.000 1.186 114 A CA 1.654 53.400 52.037 -0.484 0.000 0.624 114 A CB -0.581 17.706 19.000 -1.188 0.000 0.822 114 A HN 0.456 nan 8.150 nan 0.000 0.444 115 R N -0.248 120.067 120.500 -0.308 0.000 2.120 115 R HA -0.140 4.200 4.340 -0.000 0.000 0.234 115 R C 2.175 178.363 176.300 -0.187 0.000 1.123 115 R CA 1.449 57.428 56.100 -0.202 0.000 0.975 115 R CB -0.634 29.517 30.300 -0.248 0.000 0.866 115 R HN 0.741 nan 8.270 nan 0.000 0.446 116 Q N -0.830 118.814 119.800 -0.260 0.000 2.181 116 Q HA -0.122 4.218 4.340 -0.000 0.000 0.205 116 Q C 1.266 176.930 176.000 -0.560 0.000 0.980 116 Q CA 1.415 56.955 55.803 -0.439 0.000 0.862 116 Q CB -0.006 28.361 28.738 -0.620 0.000 0.905 116 Q HN 0.320 nan 8.270 nan 0.000 0.429 117 F N -1.750 118.095 119.950 -0.175 0.000 2.717 117 F HA 0.170 4.696 4.527 -0.000 0.000 0.295 117 F C 1.089 176.825 175.800 -0.106 0.000 1.117 117 F CA -0.032 57.878 58.000 -0.151 0.000 1.361 117 F CB 0.931 39.807 39.000 -0.208 0.000 1.112 117 F HN -0.269 nan 8.300 nan 0.000 0.594 118 S N 1.206 116.928 115.700 0.036 0.000 2.300 118 S HA 0.258 4.728 4.470 -0.000 0.000 0.172 118 S C -1.794 172.843 174.600 0.062 0.000 1.484 118 S CA -1.134 57.107 58.200 0.069 0.000 1.265 118 S CB 0.158 63.438 63.200 0.133 0.000 1.313 118 S HN -0.129 nan 8.310 nan 0.000 0.387 119 P HA 0.063 nan 4.420 nan 0.000 0.219 119 P C 0.068 177.385 177.300 0.027 0.000 1.150 119 P CA 0.983 64.084 63.100 0.002 0.000 0.814 119 P CB 0.143 31.825 31.700 -0.031 0.000 0.787 120 D N -0.948 119.472 120.400 0.034 0.000 2.402 120 D HA 0.150 4.790 4.640 -0.000 0.000 0.216 120 D C 0.701 177.025 176.300 0.041 0.000 1.128 120 D CA 0.195 54.213 54.000 0.030 0.000 0.833 120 D CB 0.967 41.778 40.800 0.018 0.000 0.971 120 D HN 0.188 nan 8.370 nan 0.000 0.503 121 R N 0.730 121.269 120.500 0.066 0.000 2.634 121 R HA 0.297 4.637 4.340 -0.000 0.000 0.263 121 R C -3.060 173.301 176.300 0.101 0.000 1.060 121 R CA -1.327 54.814 56.100 0.068 0.000 0.898 121 R CB 1.778 32.118 30.300 0.066 0.000 1.253 121 R HN -0.254 nan 8.270 nan 0.000 0.461 122 P HA 0.124 nan 4.420 nan 0.000 0.269 122 P C -1.094 176.241 177.300 0.057 0.000 1.209 122 P CA 0.072 63.160 63.100 -0.020 0.000 0.776 122 P CB 0.203 31.860 31.700 -0.071 0.000 0.876 123 F N -0.807 119.157 119.950 0.024 0.000 2.575 123 F HA 0.658 5.185 4.527 -0.000 0.000 0.330 123 F C -0.248 175.549 175.800 -0.005 0.000 1.056 123 F CA -1.277 56.731 58.000 0.014 0.000 0.964 123 F CB 0.857 39.863 39.000 0.011 0.000 1.258 123 F HN 0.049 nan 8.300 nan 0.000 0.484 124 D N 1.423 121.927 120.400 0.175 0.000 2.253 124 D HA 0.480 5.120 4.640 -0.000 0.000 0.249 124 D C -1.204 175.188 176.300 0.153 0.000 1.049 124 D CA -0.053 53.973 54.000 0.044 0.000 0.929 124 D CB 2.189 42.938 40.800 -0.085 0.000 1.176 124 D HN 0.585 nan 8.370 nan 0.000 0.437 125 L N 1.257 122.522 121.223 0.069 0.000 2.409 125 L HA 0.439 4.779 4.340 -0.000 0.000 0.272 125 L C -1.556 175.332 176.870 0.031 0.000 0.980 125 L CA -0.609 54.292 54.840 0.101 0.000 0.826 125 L CB 2.001 44.160 42.059 0.167 0.000 1.268 125 L HN 0.111 nan 8.230 nan 0.000 0.407 126 V N 4.377 124.275 119.914 -0.027 0.000 2.444 126 V HA 0.947 5.067 4.120 -0.000 0.000 0.294 126 V C -0.139 175.969 176.094 0.024 0.000 1.022 126 V CA -0.186 62.087 62.300 -0.045 0.000 0.850 126 V CB 1.238 32.908 31.823 -0.255 0.000 0.992 126 V HN 0.981 nan 8.190 nan 0.000 0.426 127 A N 3.278 126.261 122.820 0.272 0.000 2.414 127 A HA 0.808 5.128 4.320 -0.000 0.000 0.306 127 A C -1.134 176.675 177.584 0.376 0.000 1.054 127 A CA -0.569 51.662 52.037 0.323 0.000 0.724 127 A CB 1.535 20.699 19.000 0.273 0.000 1.267 127 A HN 0.988 nan 8.150 nan 0.000 0.418 128 H N 1.128 120.350 119.070 0.253 0.000 2.600 128 H HA 0.465 5.021 4.556 -0.000 0.000 0.357 128 H C 0.172 175.450 175.328 -0.084 0.000 1.106 128 H CA 0.393 56.495 56.048 0.089 0.000 1.193 128 H CB 1.352 31.162 29.762 0.079 0.000 1.594 128 H HN 1.055 nan 8.280 nan 0.000 0.526 129 D N 1.746 121.967 120.400 -0.299 0.000 3.528 129 D HA -0.343 4.297 4.640 -0.000 0.000 0.163 129 D C 1.558 177.502 176.300 -0.594 0.000 1.069 129 D CA 2.843 56.577 54.000 -0.442 0.000 1.082 129 D CB -0.844 39.610 40.800 -0.577 0.000 0.538 129 D HN 0.663 nan 8.370 nan 0.000 0.579 130 I N -1.780 118.305 120.570 -0.809 0.000 3.083 130 I HA 0.176 4.346 4.170 -0.000 0.000 0.273 130 I C 1.925 177.686 176.117 -0.594 0.000 1.297 130 I CA 1.285 61.877 61.300 -1.180 0.000 1.452 130 I CB -0.893 36.379 38.000 -1.213 0.000 1.078 130 I HN 0.314 nan 8.210 nan 0.000 0.484 131 G N 2.039 110.606 108.800 -0.389 0.000 2.448 131 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.219 131 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.219 131 G C 1.582 176.415 174.900 -0.113 0.000 1.127 131 G CA 0.862 45.853 45.100 -0.181 0.000 0.766 131 G HN 0.505 nan 8.290 nan 0.000 0.552 132 I N -0.561 119.860 120.570 -0.248 0.000 2.202 132 I HA -0.146 4.024 4.170 -0.000 0.000 0.242 132 I C 2.565 178.690 176.117 0.013 0.000 1.091 132 I CA 0.827 61.889 61.300 -0.395 0.000 1.368 132 I CB -0.280 37.384 38.000 -0.561 0.000 1.058 132 I HN 0.182 nan 8.210 nan 0.000 0.410 133 W N 1.260 122.459 121.300 -0.168 0.000 2.325 133 W HA -0.182 4.478 4.660 -0.000 0.000 0.299 133 W C 2.172 178.711 176.519 0.034 0.000 1.215 133 W CA 0.738 58.040 57.345 -0.070 0.000 1.244 133 W CB -1.435 27.954 29.460 -0.117 0.000 1.140 133 W HN 0.209 nan 8.180 nan 0.000 0.523 134 N N -0.859 117.987 118.700 0.243 0.000 2.336 134 N HA -0.021 4.719 4.740 -0.000 0.000 0.189 134 N C 1.345 176.981 175.510 0.210 0.000 1.113 134 N CA 1.495 54.677 53.050 0.220 0.000 0.858 134 N CB 0.060 38.634 38.487 0.145 0.000 0.970 134 N HN 0.307 nan 8.380 nan 0.000 0.471 135 T N -4.033 110.660 114.554 0.231 0.000 2.964 135 T HA 0.000 4.350 4.350 -0.000 0.000 0.250 135 T C 1.757 176.635 174.700 0.297 0.000 0.982 135 T CA -0.274 61.985 62.100 0.265 0.000 0.959 135 T CB -0.453 68.603 68.868 0.313 0.000 1.141 135 T HN 0.061 nan 8.240 nan 0.000 0.494 136 Y N 4.103 124.550 120.300 0.244 0.000 2.114 136 Y HA 0.011 4.561 4.550 -0.000 0.000 0.282 136 Y C -1.141 174.850 175.900 0.151 0.000 1.165 136 Y CA 1.388 59.636 58.100 0.246 0.000 1.148 136 Y CB -1.333 37.243 38.460 0.194 0.000 0.972 136 Y HN 0.205 nan 8.280 nan 0.000 0.504 137 P HA -0.220 nan 4.420 nan 0.000 0.215 137 P C 1.690 178.869 177.300 -0.201 0.000 1.153 137 P CA 2.686 65.660 63.100 -0.210 0.000 0.853 137 P CB -0.399 31.297 31.700 -0.006 0.000 0.788 138 M N -2.609 116.933 119.600 -0.097 0.000 2.319 138 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 138 M C 1.637 177.838 176.300 -0.166 0.000 1.068 138 M CA 1.826 57.035 55.300 -0.151 0.000 1.118 138 M CB -1.657 30.914 32.600 -0.048 0.000 1.395 138 M HN -0.319 nan 8.290 nan 0.000 0.435 139 V N -0.048 119.807 119.914 -0.098 0.000 2.307 139 V HA -0.176 3.943 4.120 -0.000 0.000 0.245 139 V C 2.504 178.498 176.094 -0.167 0.000 1.045 139 V CA 1.801 64.041 62.300 -0.099 0.000 1.024 139 V CB -0.603 31.207 31.823 -0.022 0.000 0.651 139 V HN 0.531 nan 8.190 nan 0.000 0.449 140 V N -0.458 119.285 119.914 -0.285 0.000 2.667 140 V HA -0.142 3.977 4.120 -0.000 0.000 0.252 140 V C 2.225 178.214 176.094 -0.174 0.000 1.065 140 V CA 1.868 64.019 62.300 -0.248 0.000 1.083 140 V CB -0.353 31.218 31.823 -0.420 0.000 0.692 140 V HN 0.546 nan 8.190 nan 0.000 0.468 141 K N 0.191 120.474 120.400 -0.195 0.000 2.356 141 K HA 0.171 4.491 4.320 -0.000 0.000 0.195 141 K C 0.307 176.816 176.600 -0.150 0.000 1.037 141 K CA 0.409 56.604 56.287 -0.153 0.000 1.014 141 K CB 0.150 32.557 32.500 -0.156 0.000 0.815 141 K HN 0.462 nan 8.250 nan 0.000 0.507 142 N N 1.445 120.039 118.700 -0.176 0.000 2.642 142 N HA 0.074 4.814 4.740 -0.000 0.000 0.308 142 N C 0.168 175.617 175.510 -0.101 0.000 1.914 142 N CA 0.009 52.974 53.050 -0.141 0.000 0.893 142 N CB 1.162 39.502 38.487 -0.244 0.000 1.322 142 N HN 0.148 nan 8.380 nan 0.000 0.490 143 Q N 0.463 120.209 119.800 -0.091 0.000 2.170 143 Q HA -0.059 4.281 4.340 -0.000 0.000 0.203 143 Q C 1.888 177.837 176.000 -0.085 0.000 0.976 143 Q CA 1.358 57.109 55.803 -0.087 0.000 0.858 143 Q CB 0.004 28.705 28.738 -0.062 0.000 0.907 143 Q HN 0.437 nan 8.270 nan 0.000 0.433 144 A N 1.371 124.156 122.820 -0.059 0.000 2.125 144 A HA -0.176 4.144 4.320 -0.000 0.000 0.219 144 A C 1.233 178.778 177.584 -0.065 0.000 1.156 144 A CA 1.482 53.490 52.037 -0.048 0.000 0.671 144 A CB -0.110 18.877 19.000 -0.021 0.000 0.794 144 A HN 0.181 nan 8.150 nan 0.000 0.459 145 D N -0.701 119.648 120.400 -0.086 0.000 2.348 145 D HA 0.101 4.741 4.640 -0.000 0.000 0.211 145 D C 0.110 176.125 176.300 -0.475 0.000 0.998 145 D CA 0.413 54.327 54.000 -0.143 0.000 0.873 145 D CB 0.225 41.059 40.800 0.056 0.000 0.925 145 D HN 0.265 nan 8.370 nan 0.000 0.524 146 I N 1.086 121.426 120.570 -0.382 0.000 2.354 146 I HA 0.307 4.477 4.170 -0.000 0.000 0.286 146 I C 1.156 177.129 176.117 -0.241 0.000 1.007 146 I CA -0.678 60.355 61.300 -0.444 0.000 1.167 146 I CB 0.998 38.809 38.000 -0.315 0.000 1.320 146 I HN -0.217 nan 8.210 nan 0.000 0.458 147 A N 8.001 130.695 122.820 -0.209 0.000 1.832 147 A HA 0.107 4.427 4.320 -0.000 0.000 0.214 147 A C 1.085 178.619 177.584 -0.083 0.000 1.204 147 A CA 0.994 52.967 52.037 -0.108 0.000 0.606 147 A CB 0.234 19.197 19.000 -0.062 0.000 0.849 147 A HN 0.676 nan 8.150 nan 0.000 0.445 148 R N -1.933 118.526 120.500 -0.068 0.000 2.744 148 R HA 0.633 4.973 4.340 -0.000 0.000 0.279 148 R C -1.992 174.341 176.300 0.055 0.000 0.977 148 R CA -0.724 55.380 56.100 0.006 0.000 0.906 148 R CB 1.921 32.187 30.300 -0.057 0.000 1.197 148 R HN 0.305 nan 8.270 nan 0.000 0.463 149 L N 1.945 123.243 121.223 0.125 0.000 2.356 149 L HA 0.531 4.871 4.340 -0.000 0.000 0.277 149 L C -1.459 175.380 176.870 -0.053 0.000 0.996 149 L CA -0.592 54.226 54.840 -0.036 0.000 0.822 149 L CB 2.210 44.147 42.059 -0.204 0.000 1.256 149 L HN 0.363 nan 8.230 nan 0.000 0.413 150 V N 5.617 125.491 119.914 -0.065 0.000 2.407 150 V HA 0.471 4.591 4.120 -0.000 0.000 0.291 150 V C -1.092 175.079 176.094 0.130 0.000 1.018 150 V CA -0.586 61.678 62.300 -0.060 0.000 0.842 150 V CB 1.254 33.065 31.823 -0.020 0.000 0.996 150 V HN 0.504 nan 8.190 nan 0.000 0.426 151 Y N 5.516 125.811 120.300 -0.008 0.000 2.364 151 Y HA 0.780 5.329 4.550 -0.000 0.000 0.340 151 Y C 0.141 176.070 175.900 0.047 0.000 0.975 151 Y CA -1.757 56.368 58.100 0.042 0.000 1.089 151 Y CB 2.145 40.626 38.460 0.036 0.000 1.192 151 Y HN 0.729 nan 8.280 nan 0.000 0.454 152 M N 1.440 121.176 119.600 0.227 0.000 2.386 152 M HA 0.564 5.044 4.480 -0.000 0.000 0.293 152 M C -0.685 175.709 176.300 0.157 0.000 1.120 152 M CA -0.760 54.626 55.300 0.143 0.000 0.909 152 M CB 2.585 35.229 32.600 0.072 0.000 1.661 152 M HN 0.508 nan 8.290 nan 0.000 0.452 153 E N 0.815 121.085 120.200 0.118 0.000 2.246 153 E HA -0.118 4.231 4.350 -0.000 0.000 0.211 153 E C -1.142 175.542 176.600 0.140 0.000 1.278 153 E CA 1.388 57.859 56.400 0.117 0.000 0.694 153 E CB -1.377 28.320 29.700 -0.005 0.000 1.166 153 E HN 1.085 nan 8.360 nan 0.000 0.370 154 A N -0.032 122.865 122.820 0.129 0.000 2.601 154 A HA 0.532 4.851 4.320 -0.000 0.000 0.303 154 A C -2.953 174.766 177.584 0.225 0.000 1.004 154 A CA -1.123 50.995 52.037 0.135 0.000 0.742 154 A CB 1.186 20.190 19.000 0.008 0.000 1.250 154 A HN -0.034 nan 8.150 nan 0.000 0.406 155 P HA 0.469 nan 4.420 nan 0.000 0.275 155 P C -0.275 177.168 177.300 0.237 0.000 1.227 155 P CA -0.026 63.309 63.100 0.390 0.000 0.781 155 P CB 0.334 32.266 31.700 0.387 0.000 0.906 156 I N 4.311 124.887 120.570 0.009 0.000 2.618 156 I HA 0.035 4.205 4.170 -0.000 0.000 0.284 156 I C -1.824 174.155 176.117 -0.231 0.000 1.146 156 I CA -1.774 59.387 61.300 -0.232 0.000 1.425 156 I CB -0.067 37.512 38.000 -0.702 0.000 1.383 156 I HN 0.142 nan 8.210 nan 0.000 0.562 157 P HA 0.015 nan 4.420 nan 0.000 0.259 157 P C -1.367 175.801 177.300 -0.220 0.000 1.211 157 P CA 0.285 63.116 63.100 -0.448 0.000 0.810 157 P CB 0.162 31.483 31.700 -0.631 0.000 0.815 158 D N 1.838 122.143 120.400 -0.159 0.000 2.825 158 D HA 0.358 4.998 4.640 -0.000 0.000 0.327 158 D C 0.743 176.926 176.300 -0.196 0.000 1.277 158 D CA -0.859 53.093 54.000 -0.079 0.000 0.950 158 D CB -0.069 40.777 40.800 0.077 0.000 1.438 158 D HN 0.025 nan 8.370 nan 0.000 0.526 159 A N -0.486 122.275 122.820 -0.099 0.000 2.076 159 A HA -0.148 4.172 4.320 -0.000 0.000 0.220 159 A C 1.920 179.427 177.584 -0.127 0.000 1.160 159 A CA 1.339 53.308 52.037 -0.113 0.000 0.653 159 A CB -0.788 18.283 19.000 0.118 0.000 0.801 159 A HN 0.483 nan 8.150 nan 0.000 0.455 160 R N -0.029 120.458 120.500 -0.021 0.000 2.127 160 R HA -0.149 4.191 4.340 -0.000 0.000 0.238 160 R C 2.019 178.356 176.300 0.061 0.000 1.134 160 R CA 1.629 57.777 56.100 0.080 0.000 0.975 160 R CB -0.772 29.689 30.300 0.270 0.000 0.865 160 R HN 0.865 nan 8.270 nan 0.000 0.447 161 I N -2.425 118.151 120.570 0.011 0.000 2.756 161 I HA -0.184 3.986 4.170 -0.000 0.000 0.262 161 I C 0.848 177.095 176.117 0.216 0.000 1.225 161 I CA 1.289 62.724 61.300 0.224 0.000 1.472 161 I CB -0.286 37.770 38.000 0.094 0.000 1.094 161 I HN -0.016 nan 8.210 nan 0.000 0.454 162 Y N 1.607 122.029 120.300 0.202 0.000 2.529 162 Y HA 0.188 4.738 4.550 -0.000 0.000 0.290 162 Y C 2.262 178.219 175.900 0.095 0.000 1.177 162 Y CA 0.067 58.253 58.100 0.144 0.000 1.305 162 Y CB -0.679 37.838 38.460 0.095 0.000 1.047 162 Y HN 0.175 nan 8.280 nan 0.000 0.522 163 R N -1.232 119.347 120.500 0.131 0.000 2.265 163 R HA 0.112 4.451 4.340 -0.000 0.000 0.194 163 R C -0.250 176.005 176.300 -0.075 0.000 0.931 163 R CA -0.169 55.927 56.100 -0.006 0.000 1.032 163 R CB 0.033 30.269 30.300 -0.107 0.000 0.980 163 R HN 0.077 nan 8.270 nan 0.000 0.497 164 F N 3.231 123.184 119.950 0.006 0.000 2.572 164 F HA 0.070 4.597 4.527 -0.000 0.000 0.370 164 F C -1.276 174.517 175.800 -0.011 0.000 1.103 164 F CA -1.808 56.159 58.000 -0.056 0.000 1.286 164 F CB 0.053 38.954 39.000 -0.166 0.000 1.105 164 F HN -0.058 nan 8.300 nan 0.000 0.583 165 P HA 0.204 nan 4.420 nan 0.000 0.278 165 P C -0.297 177.093 177.300 0.150 0.000 1.238 165 P CA -0.337 62.838 63.100 0.125 0.000 0.794 165 P CB 1.479 33.229 31.700 0.083 0.000 0.955 166 A N 2.248 125.165 122.820 0.161 0.000 2.066 166 A HA 0.099 4.419 4.320 -0.000 0.000 0.218 166 A C 0.473 178.217 177.584 0.265 0.000 1.157 166 A CA 1.032 53.183 52.037 0.189 0.000 0.670 166 A CB -0.534 18.552 19.000 0.143 0.000 0.804 166 A HN 0.565 nan 8.150 nan 0.000 0.453 167 F N -1.099 118.868 119.950 0.027 0.000 2.678 167 F HA 0.495 5.022 4.527 -0.000 0.000 0.308 167 F C -0.332 175.473 175.800 0.007 0.000 1.118 167 F CA -0.192 57.806 58.000 -0.003 0.000 0.959 167 F CB 1.425 40.405 39.000 -0.032 0.000 1.305 167 F HN 0.042 nan 8.300 nan 0.000 0.443 168 T N 0.738 114.874 114.554 -0.697 0.000 2.916 168 T HA 0.677 5.027 4.350 -0.000 0.000 0.292 168 T C 0.476 174.764 174.700 -0.687 0.000 1.064 168 T CA -0.224 61.583 62.100 -0.490 0.000 1.011 168 T CB 1.606 70.315 68.868 -0.264 0.000 1.152 168 T HN 0.987 nan 8.240 nan 0.000 0.510 169 A N 0.164 122.780 122.820 -0.339 0.000 2.216 169 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 169 A C 1.767 179.219 177.584 -0.220 0.000 1.160 169 A CA 0.994 52.887 52.037 -0.241 0.000 0.725 169 A CB -0.746 18.185 19.000 -0.115 0.000 0.784 169 A HN 0.768 nan 8.150 nan 0.000 0.472 170 Q N -1.615 118.037 119.800 -0.248 0.000 2.247 170 Q HA 0.436 4.776 4.340 -0.000 0.000 0.211 170 Q C 0.889 176.783 176.000 -0.177 0.000 0.861 170 Q CA 0.698 56.403 55.803 -0.162 0.000 0.949 170 Q CB 0.932 29.609 28.738 -0.102 0.000 1.115 170 Q HN 0.746 nan 8.270 nan 0.000 0.507 171 G N 0.961 109.555 108.800 -0.344 0.000 2.295 171 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.195 171 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.195 171 G C -1.319 173.451 174.900 -0.217 0.000 1.269 171 G CA -0.560 44.404 45.100 -0.225 0.000 1.170 171 G HN 0.300 nan 8.290 nan 0.000 0.511 172 E N 0.246 120.458 120.200 0.020 0.000 2.452 172 E HA 0.424 4.774 4.350 -0.000 0.000 0.261 172 E C 0.885 177.549 176.600 0.106 0.000 0.987 172 E CA 0.337 56.798 56.400 0.101 0.000 0.926 172 E CB 0.710 30.517 29.700 0.177 0.000 0.934 172 E HN 1.072 nan 8.360 nan 0.000 0.452 173 S N 3.477 119.302 115.700 0.209 0.000 2.661 173 S HA 0.136 4.606 4.470 -0.000 0.000 0.265 173 S C 1.155 175.817 174.600 0.104 0.000 1.225 173 S CA -0.870 57.408 58.200 0.129 0.000 0.986 173 S CB 0.708 63.995 63.200 0.145 0.000 1.008 173 S HN 0.672 nan 8.310 nan 0.000 0.565 174 L N 0.084 121.267 121.223 -0.067 0.000 2.056 174 L HA -0.003 4.337 4.340 -0.000 0.000 0.207 174 L C 1.636 178.395 176.870 -0.184 0.000 1.078 174 L CA 1.402 56.123 54.840 -0.200 0.000 0.749 174 L CB -0.336 41.562 42.059 -0.268 0.000 0.901 174 L HN 0.806 nan 8.230 nan 0.000 0.433 175 V N -4.605 115.079 119.914 -0.384 0.000 2.988 175 V HA 0.037 4.157 4.120 -0.000 0.000 0.356 175 V C 1.361 177.056 176.094 -0.665 0.000 1.380 175 V CA -0.773 60.989 62.300 -0.897 0.000 1.184 175 V CB -0.414 30.353 31.823 -1.760 0.000 1.204 175 V HN 0.498 nan 8.190 nan 0.000 0.530 176 W N 1.602 122.781 121.300 -0.202 0.000 2.421 176 W HA -0.175 4.484 4.660 -0.000 0.000 0.270 176 W C 1.857 178.340 176.519 -0.061 0.000 1.233 176 W CA 1.445 58.743 57.345 -0.077 0.000 1.226 176 W CB -1.342 28.129 29.460 0.019 0.000 1.121 176 W HN 0.740 nan 8.180 nan 0.000 0.579 177 H N -0.968 117.625 119.070 -0.795 0.000 2.521 177 H HA -0.152 4.404 4.556 -0.000 0.000 0.286 177 H C 1.683 176.643 175.328 -0.614 0.000 1.034 177 H CA 0.967 56.408 56.048 -1.013 0.000 1.278 177 H CB -1.338 27.616 29.762 -1.346 0.000 1.386 177 H HN -0.028 nan 8.280 nan 0.000 0.567 178 F N 2.267 121.732 119.950 -0.809 0.000 2.091 178 F HA -0.176 4.350 4.527 -0.000 0.000 0.299 178 F C 2.796 178.558 175.800 -0.063 0.000 1.103 178 F CA 1.163 58.988 58.000 -0.291 0.000 1.228 178 F CB -0.843 38.063 39.000 -0.156 0.000 0.984 178 F HN 0.185 nan 8.300 nan 0.000 0.477 179 S N -0.359 115.457 115.700 0.194 0.000 2.371 179 S HA -0.128 4.341 4.470 -0.000 0.000 0.224 179 S C 1.907 176.648 174.600 0.235 0.000 1.029 179 S CA 0.563 58.890 58.200 0.212 0.000 0.978 179 S CB -0.610 62.724 63.200 0.223 0.000 0.833 179 S HN 0.287 nan 8.310 nan 0.000 0.466 180 F N 2.325 122.301 119.950 0.044 0.000 2.095 180 F HA -0.115 4.411 4.527 -0.000 0.000 0.298 180 F C 1.639 177.458 175.800 0.032 0.000 1.104 180 F CA 1.146 59.176 58.000 0.050 0.000 1.232 180 F CB -0.749 38.295 39.000 0.074 0.000 0.987 180 F HN 0.156 nan 8.300 nan 0.000 0.475 181 F N 0.334 120.080 119.950 -0.340 0.000 2.259 181 F HA 0.117 4.644 4.527 -0.000 0.000 0.298 181 F C 2.601 178.279 175.800 -0.202 0.000 1.088 181 F CA 0.684 58.333 58.000 -0.585 0.000 1.358 181 F CB -1.880 36.728 39.000 -0.653 0.000 1.040 181 F HN 0.081 nan 8.300 nan 0.000 0.505 182 A N -0.049 122.871 122.820 0.166 0.000 2.123 182 A HA 0.412 4.732 4.320 -0.000 0.000 0.214 182 A C 1.555 179.199 177.584 0.100 0.000 1.152 182 A CA 0.483 52.619 52.037 0.166 0.000 0.728 182 A CB -1.014 18.095 19.000 0.181 0.000 0.814 182 A HN 0.134 nan 8.150 nan 0.000 0.464 183 A N 1.402 124.272 122.820 0.083 0.000 2.555 183 A HA 0.369 4.689 4.320 -0.000 0.000 0.233 183 A C 0.530 178.138 177.584 0.040 0.000 1.060 183 A CA 0.260 52.341 52.037 0.074 0.000 0.759 183 A CB 0.009 19.073 19.000 0.107 0.000 0.995 183 A HN 0.620 nan 8.150 nan 0.000 0.506 184 D N -0.106 120.320 120.400 0.043 0.000 2.403 184 D HA 0.191 4.831 4.640 -0.000 0.000 0.278 184 D C -0.090 176.224 176.300 0.024 0.000 1.230 184 D CA 0.224 54.242 54.000 0.031 0.000 1.062 184 D CB -0.052 40.768 40.800 0.034 0.000 1.119 184 D HN 0.522 nan 8.370 nan 0.000 0.557 185 D N -1.684 118.729 120.400 0.022 0.000 3.059 185 D HA -0.230 4.410 4.640 -0.000 0.000 0.220 185 D C -0.234 176.072 176.300 0.010 0.000 1.169 185 D CA 1.063 55.074 54.000 0.019 0.000 0.902 185 D CB -1.062 39.753 40.800 0.024 0.000 1.116 185 D HN 0.615 nan 8.370 nan 0.000 0.417 186 R N -1.417 119.084 120.500 0.001 0.000 3.322 186 R HA -0.261 4.078 4.340 -0.000 0.000 0.253 186 R C 1.589 177.862 176.300 -0.044 0.000 0.987 186 R CA 0.641 56.731 56.100 -0.017 0.000 0.666 186 R CB -1.502 28.799 30.300 0.001 0.000 1.072 186 R HN 0.308 nan 8.270 nan 0.000 0.447 187 L N 0.251 121.448 121.223 -0.044 0.000 1.990 187 L HA -0.233 4.107 4.340 -0.000 0.000 0.213 187 L C 2.371 179.183 176.870 -0.096 0.000 1.072 187 L CA 2.627 57.462 54.840 -0.007 0.000 0.755 187 L CB -0.585 41.519 42.059 0.074 0.000 0.889 187 L HN 0.420 nan 8.230 nan 0.000 0.432 188 A N -0.867 121.694 122.820 -0.433 0.000 1.858 188 A HA -0.233 4.087 4.320 -0.000 0.000 0.216 188 A C 2.106 179.397 177.584 -0.487 0.000 1.190 188 A CA 1.831 53.291 52.037 -0.961 0.000 0.617 188 A CB -0.781 16.946 19.000 -2.121 0.000 0.827 188 A HN 0.567 nan 8.150 nan 0.000 0.443 189 E N -0.446 119.625 120.200 -0.214 0.000 2.085 189 E HA -0.119 4.230 4.350 -0.000 0.000 0.194 189 E C 2.091 178.681 176.600 -0.017 0.000 0.994 189 E CA 1.903 58.313 56.400 0.016 0.000 0.801 189 E CB -0.541 29.192 29.700 0.056 0.000 0.743 189 E HN 0.612 nan 8.360 nan 0.000 0.453 190 T N 0.754 115.294 114.554 -0.024 0.000 2.777 190 T HA -0.048 4.302 4.350 -0.000 0.000 0.266 190 T C 1.789 176.503 174.700 0.023 0.000 1.040 190 T CA 0.769 62.871 62.100 0.003 0.000 1.141 190 T CB -0.113 68.762 68.868 0.011 0.000 0.868 190 T HN 0.072 nan 8.240 nan 0.000 0.444 191 L N -0.058 121.191 121.223 0.043 0.000 2.179 191 L HA 0.145 4.485 4.340 -0.000 0.000 0.208 191 L C 2.228 179.153 176.870 0.093 0.000 1.096 191 L CA 1.087 55.985 54.840 0.096 0.000 0.779 191 L CB -0.359 41.824 42.059 0.208 0.000 0.922 191 L HN 0.281 nan 8.230 nan 0.000 0.443 192 I N -0.273 120.322 120.570 0.042 0.000 3.035 192 I HA 0.029 4.199 4.170 -0.000 0.000 0.271 192 I C 1.402 177.551 176.117 0.053 0.000 1.190 192 I CA -0.248 61.084 61.300 0.053 0.000 1.472 192 I CB -0.019 37.947 38.000 -0.057 0.000 1.116 192 I HN 0.036 nan 8.210 nan 0.000 0.443 193 A N 1.158 123.986 122.820 0.012 0.000 2.567 193 A HA 0.311 4.631 4.320 -0.000 0.000 0.240 193 A C 1.465 179.059 177.584 0.016 0.000 1.053 193 A CA 0.922 52.954 52.037 -0.008 0.000 0.755 193 A CB -0.559 18.432 19.000 -0.015 0.000 0.978 193 A HN 0.740 nan 8.150 nan 0.000 0.507 194 G N 1.805 110.612 108.800 0.012 0.000 2.199 194 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.254 194 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.254 194 G C 0.450 175.388 174.900 0.063 0.000 0.982 194 G CA 0.627 45.743 45.100 0.025 0.000 0.632 194 G HN 0.809 nan 8.290 nan 0.000 0.529 195 K N -0.011 120.456 120.400 0.112 0.000 2.734 195 K HA 0.339 4.658 4.320 -0.000 0.000 0.200 195 K C 1.093 177.895 176.600 0.336 0.000 1.120 195 K CA 0.230 56.647 56.287 0.217 0.000 1.067 195 K CB 0.868 33.506 32.500 0.230 0.000 0.771 195 K HN 0.338 nan 8.250 nan 0.000 0.481 196 E N 0.849 121.187 120.200 0.230 0.000 2.051 196 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 196 E C 1.927 178.803 176.600 0.459 0.000 0.991 196 E CA 1.249 57.824 56.400 0.290 0.000 0.799 196 E CB 0.002 29.701 29.700 -0.002 0.000 0.748 196 E HN 0.101 nan 8.360 nan 0.000 0.449 197 R N 0.376 121.068 120.500 0.321 0.000 2.073 197 R HA -0.136 4.204 4.340 -0.000 0.000 0.234 197 R C 2.020 178.486 176.300 0.277 0.000 1.134 197 R CA 1.435 57.692 56.100 0.262 0.000 0.952 197 R CB -0.947 29.464 30.300 0.186 0.000 0.850 197 R HN 0.282 nan 8.270 nan 0.000 0.433 198 F N 0.071 120.142 119.950 0.201 0.000 2.095 198 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 198 F C 1.879 177.845 175.800 0.277 0.000 1.104 198 F CA 1.893 60.015 58.000 0.203 0.000 1.232 198 F CB -0.661 38.452 39.000 0.188 0.000 0.987 198 F HN 0.147 nan 8.300 nan 0.000 0.475 199 F N 0.252 120.356 119.950 0.257 0.000 2.113 199 F HA -0.127 4.400 4.527 -0.000 0.000 0.297 199 F C 2.008 177.926 175.800 0.198 0.000 1.103 199 F CA 1.510 59.644 58.000 0.224 0.000 1.248 199 F CB -0.759 38.502 39.000 0.435 0.000 0.999 199 F HN 0.069 nan 8.300 nan 0.000 0.475 200 L N 1.025 122.346 121.223 0.163 0.000 2.046 200 L HA -0.185 4.155 4.340 -0.000 0.000 0.208 200 L C 2.379 179.124 176.870 -0.209 0.000 1.077 200 L CA 2.277 57.045 54.840 -0.120 0.000 0.747 200 L CB -1.142 40.799 42.059 -0.197 0.000 0.896 200 L HN 0.411 nan 8.230 nan 0.000 0.432 201 E N -1.609 118.501 120.200 -0.151 0.000 2.051 201 E HA -0.342 4.008 4.350 -0.000 0.000 0.192 201 E C 2.233 178.698 176.600 -0.225 0.000 0.991 201 E CA 1.523 57.807 56.400 -0.193 0.000 0.799 201 E CB -0.251 29.382 29.700 -0.113 0.000 0.748 201 E HN 0.738 nan 8.360 nan 0.000 0.449 202 H N -1.027 117.835 119.070 -0.347 0.000 2.353 202 H HA -0.154 4.402 4.556 -0.000 0.000 0.300 202 H C 1.812 177.017 175.328 -0.205 0.000 1.090 202 H CA 2.052 57.919 56.048 -0.302 0.000 1.327 202 H CB -0.312 29.221 29.762 -0.382 0.000 1.383 202 H HN 0.283 nan 8.280 nan 0.000 0.508 203 F N 0.403 120.167 119.950 -0.311 0.000 2.102 203 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 203 F C 2.157 177.960 175.800 0.005 0.000 1.105 203 F CA 1.603 59.484 58.000 -0.199 0.000 1.239 203 F CB -0.332 38.418 39.000 -0.417 0.000 0.991 203 F HN 0.183 nan 8.300 nan 0.000 0.474 204 I N 0.387 120.926 120.570 -0.051 0.000 2.142 204 I HA -0.333 3.837 4.170 -0.000 0.000 0.240 204 I C 2.260 178.277 176.117 -0.166 0.000 1.078 204 I CA 1.654 62.757 61.300 -0.327 0.000 1.343 204 I CB -0.460 36.865 38.000 -1.126 0.000 1.046 204 I HN 0.095 nan 8.210 nan 0.000 0.405 205 K N 0.410 120.648 120.400 -0.270 0.000 2.217 205 K HA -0.099 4.221 4.320 -0.000 0.000 0.202 205 K C 2.136 178.671 176.600 -0.108 0.000 1.051 205 K CA 1.585 57.771 56.287 -0.168 0.000 0.952 205 K CB -0.176 32.210 32.500 -0.190 0.000 0.736 205 K HN 0.389 nan 8.250 nan 0.000 0.453 206 S N 0.168 115.724 115.700 -0.240 0.000 2.481 206 S HA -0.103 4.367 4.470 -0.000 0.000 0.231 206 S C 1.070 175.442 174.600 -0.381 0.000 0.996 206 S CA 0.772 58.803 58.200 -0.282 0.000 0.942 206 S CB -0.243 62.691 63.200 -0.444 0.000 0.768 206 S HN 0.375 nan 8.310 nan 0.000 0.520 207 H N 0.871 119.821 119.070 -0.200 0.000 2.528 207 H HA 0.696 5.252 4.556 -0.000 0.000 0.282 207 H C 0.396 175.707 175.328 -0.027 0.000 1.097 207 H CA 0.227 56.106 56.048 -0.282 0.000 1.121 207 H CB 0.563 30.003 29.762 -0.537 0.000 1.590 207 H HN 0.544 nan 8.280 nan 0.000 0.553 208 A N -0.501 122.464 122.820 0.243 0.000 2.337 208 A HA 0.565 4.885 4.320 -0.000 0.000 0.331 208 A C 0.598 178.356 177.584 0.290 0.000 1.137 208 A CA -0.499 51.749 52.037 0.352 0.000 0.807 208 A CB 1.436 20.679 19.000 0.404 0.000 1.250 208 A HN 0.239 nan 8.150 nan 0.000 0.468 209 S N 0.134 115.976 115.700 0.237 0.000 2.460 209 S HA 0.017 4.487 4.470 -0.000 0.000 0.226 209 S C 0.832 175.517 174.600 0.143 0.000 1.057 209 S CA 0.556 58.864 58.200 0.181 0.000 0.948 209 S CB -0.096 63.182 63.200 0.131 0.000 0.822 209 S HN 0.806 nan 8.310 nan 0.000 0.512 210 N N 2.181 120.980 118.700 0.166 0.000 2.589 210 N HA 0.143 4.883 4.740 -0.000 0.000 0.232 210 N C 0.618 176.250 175.510 0.203 0.000 1.015 210 N CA 0.078 53.208 53.050 0.133 0.000 0.931 210 N CB 1.073 39.609 38.487 0.082 0.000 1.150 210 N HN 0.180 nan 8.380 nan 0.000 0.512 211 T N -0.301 114.356 114.554 0.172 0.000 3.035 211 T HA 0.054 4.404 4.350 -0.000 0.000 0.259 211 T C 1.091 175.909 174.700 0.198 0.000 1.078 211 T CA 0.448 62.683 62.100 0.225 0.000 1.132 211 T CB -0.040 68.892 68.868 0.107 0.000 0.900 211 T HN 0.283 nan 8.240 nan 0.000 0.480 212 E N 1.003 121.259 120.200 0.094 0.000 2.267 212 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 212 E C 2.156 178.756 176.600 0.000 0.000 0.998 212 E CA 0.563 56.990 56.400 0.045 0.000 0.830 212 E CB -0.449 29.262 29.700 0.018 0.000 0.751 212 E HN 0.431 nan 8.360 nan 0.000 0.491 213 V N 0.227 120.100 119.914 -0.069 0.000 3.141 213 V HA -0.123 3.996 4.120 -0.000 0.000 0.265 213 V C 0.248 176.116 176.094 -0.375 0.000 1.126 213 V CA 0.648 62.796 62.300 -0.253 0.000 1.141 213 V CB -0.363 31.226 31.823 -0.389 0.000 0.743 213 V HN -0.001 nan 8.190 nan 0.000 0.492 214 F N 1.907 121.835 119.950 -0.035 0.000 2.384 214 F HA 0.387 4.914 4.527 -0.000 0.000 0.359 214 F C 1.139 176.921 175.800 -0.030 0.000 1.143 214 F CA -0.323 57.650 58.000 -0.046 0.000 1.216 214 F CB 0.074 39.015 39.000 -0.098 0.000 1.512 214 F HN 0.124 nan 8.300 nan 0.000 0.573 215 S N 0.269 116.015 115.700 0.078 0.000 2.589 215 S HA 0.022 4.492 4.470 -0.000 0.000 0.265 215 S C 1.420 176.054 174.600 0.058 0.000 1.342 215 S CA -0.487 57.742 58.200 0.048 0.000 1.005 215 S CB 0.984 64.192 63.200 0.012 0.000 0.909 215 S HN 0.742 nan 8.310 nan 0.000 0.555 216 E N 0.411 120.632 120.200 0.035 0.000 2.110 216 E HA -0.222 4.127 4.350 -0.000 0.000 0.193 216 E C 2.114 178.719 176.600 0.008 0.000 0.988 216 E CA 0.913 57.329 56.400 0.027 0.000 0.804 216 E CB -0.077 29.635 29.700 0.020 0.000 0.745 216 E HN 0.638 nan 8.360 nan 0.000 0.458 217 R N 0.664 121.159 120.500 -0.007 0.000 2.080 217 R HA -0.149 4.191 4.340 -0.000 0.000 0.236 217 R C 2.293 178.557 176.300 -0.060 0.000 1.137 217 R CA 1.453 57.529 56.100 -0.041 0.000 0.943 217 R CB -1.029 29.244 30.300 -0.045 0.000 0.846 217 R HN 0.325 nan 8.270 nan 0.000 0.431 218 L N 0.196 121.405 121.223 -0.023 0.000 2.046 218 L HA -0.031 4.309 4.340 -0.000 0.000 0.208 218 L C 2.053 178.930 176.870 0.012 0.000 1.077 218 L CA 1.685 56.508 54.840 -0.028 0.000 0.747 218 L CB -0.505 41.593 42.059 0.065 0.000 0.896 218 L HN 0.295 nan 8.230 nan 0.000 0.432 219 L N -0.839 120.435 121.223 0.086 0.000 2.046 219 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 219 L C 2.256 179.154 176.870 0.047 0.000 1.077 219 L CA 1.193 56.089 54.840 0.092 0.000 0.747 219 L CB -0.835 41.258 42.059 0.057 0.000 0.896 219 L HN 0.257 nan 8.230 nan 0.000 0.432 220 D N 0.257 120.657 120.400 -0.000 0.000 2.116 220 D HA -0.190 4.449 4.640 -0.000 0.000 0.193 220 D C 2.373 178.622 176.300 -0.085 0.000 0.998 220 D CA 1.302 55.284 54.000 -0.031 0.000 0.836 220 D CB -0.254 40.512 40.800 -0.056 0.000 0.951 220 D HN 0.228 nan 8.370 nan 0.000 0.449 221 L N -0.428 120.689 121.223 -0.175 0.000 2.017 221 L HA -0.221 4.119 4.340 -0.000 0.000 0.208 221 L C 2.519 179.268 176.870 -0.202 0.000 1.073 221 L CA 1.103 55.726 54.840 -0.360 0.000 0.745 221 L CB -0.515 41.233 42.059 -0.519 0.000 0.894 221 L HN 0.084 nan 8.230 nan 0.000 0.432 222 Y N -0.091 120.250 120.300 0.067 0.000 2.200 222 Y HA -0.184 4.366 4.550 -0.000 0.000 0.290 222 Y C 2.627 178.550 175.900 0.039 0.000 1.137 222 Y CA 0.837 58.986 58.100 0.080 0.000 1.163 222 Y CB -0.964 37.451 38.460 -0.074 0.000 0.988 222 Y HN 0.118 nan 8.280 nan 0.000 0.518 223 A N 0.014 122.952 122.820 0.197 0.000 1.902 223 A HA -0.209 4.111 4.320 -0.000 0.000 0.217 223 A C 2.263 179.981 177.584 0.224 0.000 1.181 223 A CA 1.786 53.994 52.037 0.285 0.000 0.623 223 A CB -0.543 18.578 19.000 0.201 0.000 0.818 223 A HN 0.304 nan 8.150 nan 0.000 0.443 224 R N -0.370 120.168 120.500 0.063 0.000 2.091 224 R HA -0.096 4.244 4.340 -0.000 0.000 0.238 224 R C 2.667 178.955 176.300 -0.021 0.000 1.136 224 R CA 1.581 57.667 56.100 -0.024 0.000 0.959 224 R CB -0.578 29.651 30.300 -0.118 0.000 0.856 224 R HN 0.567 nan 8.270 nan 0.000 0.437 225 S N -0.382 115.332 115.700 0.024 0.000 2.338 225 S HA -0.192 4.277 4.470 -0.000 0.000 0.218 225 S C 1.893 176.544 174.600 0.085 0.000 1.032 225 S CA 1.302 59.541 58.200 0.066 0.000 0.999 225 S CB -0.377 62.962 63.200 0.230 0.000 0.905 225 S HN 0.581 nan 8.310 nan 0.000 0.439 226 Y N 0.504 120.770 120.300 -0.056 0.000 2.616 226 Y HA 0.434 4.983 4.550 -0.000 0.000 0.296 226 Y C 1.874 177.687 175.900 -0.145 0.000 1.154 226 Y CA 0.519 58.538 58.100 -0.135 0.000 1.325 226 Y CB -0.383 37.948 38.460 -0.215 0.000 1.007 226 Y HN 0.280 nan 8.280 nan 0.000 0.542 227 A N 1.158 123.783 122.820 -0.325 0.000 2.119 227 A HA 0.046 4.366 4.320 -0.000 0.000 0.216 227 A C 1.069 178.493 177.584 -0.266 0.000 1.152 227 A CA -0.176 51.626 52.037 -0.392 0.000 0.708 227 A CB -0.338 18.544 19.000 -0.198 0.000 0.805 227 A HN 0.401 nan 8.150 nan 0.000 0.460 228 K N 0.631 120.893 120.400 -0.230 0.000 2.491 228 K HA 0.050 4.370 4.320 -0.000 0.000 0.279 228 K C -1.906 174.524 176.600 -0.284 0.000 1.026 228 K CA -0.909 55.232 56.287 -0.244 0.000 1.070 228 K CB 0.353 32.655 32.500 -0.331 0.000 0.887 228 K HN 0.050 nan 8.250 nan 0.000 0.481 229 P HA -0.240 nan 4.420 nan 0.000 0.216 229 P C 1.088 178.336 177.300 -0.087 0.000 1.153 229 P CA 1.427 64.463 63.100 -0.107 0.000 0.858 229 P CB -0.073 31.611 31.700 -0.026 0.000 0.789 230 H N -2.229 116.826 119.070 -0.025 0.000 2.462 230 H HA 0.144 4.700 4.556 -0.000 0.000 0.292 230 H C 1.353 176.682 175.328 0.001 0.000 1.049 230 H CA 1.192 57.241 56.048 0.001 0.000 1.334 230 H CB -0.637 29.142 29.762 0.027 0.000 1.404 230 H HN 0.018 nan 8.280 nan 0.000 0.544 231 S N 0.885 116.317 115.700 -0.447 0.000 2.395 231 S HA -0.031 4.439 4.470 -0.000 0.000 0.225 231 S C 2.175 176.646 174.600 -0.215 0.000 1.027 231 S CA 0.551 58.611 58.200 -0.234 0.000 0.965 231 S CB -0.170 62.869 63.200 -0.268 0.000 0.812 231 S HN 0.213 nan 8.310 nan 0.000 0.482 232 L N 3.215 124.250 121.223 -0.313 0.000 2.017 232 L HA -0.078 4.261 4.340 -0.000 0.000 0.208 232 L C 2.030 178.648 176.870 -0.420 0.000 1.073 232 L CA 1.719 56.296 54.840 -0.438 0.000 0.745 232 L CB -0.861 40.976 42.059 -0.370 0.000 0.894 232 L HN 0.342 nan 8.230 nan 0.000 0.432 233 N N -0.496 118.090 118.700 -0.191 0.000 2.084 233 N HA -0.219 4.521 4.740 -0.000 0.000 0.190 233 N C 1.818 177.212 175.510 -0.194 0.000 1.030 233 N CA 1.471 54.457 53.050 -0.106 0.000 0.849 233 N CB -0.014 38.459 38.487 -0.025 0.000 1.012 233 N HN 0.462 nan 8.380 nan 0.000 0.423 234 A N 0.792 123.527 122.820 -0.142 0.000 1.892 234 A HA -0.148 4.171 4.320 -0.000 0.000 0.218 234 A C 2.487 179.986 177.584 -0.143 0.000 1.188 234 A CA 2.055 53.989 52.037 -0.172 0.000 0.631 234 A CB -0.994 18.127 19.000 0.202 0.000 0.822 234 A HN 0.455 nan 8.150 nan 0.000 0.447 235 S N -0.608 115.030 115.700 -0.104 0.000 2.372 235 S HA -0.195 4.275 4.470 -0.000 0.000 0.227 235 S C 1.502 176.113 174.600 0.018 0.000 1.044 235 S CA 1.965 60.145 58.200 -0.032 0.000 1.050 235 S CB -0.537 62.419 63.200 -0.406 0.000 0.901 235 S HN 0.579 nan 8.310 nan 0.000 0.447 236 F N 1.257 121.199 119.950 -0.014 0.000 2.569 236 F HA 0.201 4.728 4.527 -0.000 0.000 0.295 236 F C 2.286 178.091 175.800 0.008 0.000 1.115 236 F CA -0.090 57.874 58.000 -0.060 0.000 1.450 236 F CB -0.626 38.215 39.000 -0.265 0.000 1.107 236 F HN 0.070 nan 8.300 nan 0.000 0.563 237 E N -0.303 119.819 120.200 -0.130 0.000 2.204 237 E HA -0.202 4.148 4.350 -0.000 0.000 0.195 237 E C 2.005 178.450 176.600 -0.258 0.000 0.990 237 E CA 1.090 57.244 56.400 -0.410 0.000 0.821 237 E CB -0.585 28.381 29.700 -1.224 0.000 0.750 237 E HN 0.442 nan 8.360 nan 0.000 0.477 238 Y N -0.359 119.911 120.300 -0.051 0.000 2.224 238 Y HA -0.217 4.333 4.550 -0.000 0.000 0.289 238 Y C 2.015 177.962 175.900 0.078 0.000 1.146 238 Y CA 1.265 59.423 58.100 0.097 0.000 1.182 238 Y CB -0.554 37.937 38.460 0.052 0.000 0.983 238 Y HN 0.162 nan 8.280 nan 0.000 0.524 239 Y N -1.202 119.288 120.300 0.316 0.000 2.365 239 Y HA -0.030 4.520 4.550 -0.000 0.000 0.293 239 Y C 2.193 178.162 175.900 0.115 0.000 1.119 239 Y CA 0.555 58.799 58.100 0.239 0.000 1.203 239 Y CB -0.207 38.427 38.460 0.290 0.000 1.026 239 Y HN -0.118 nan 8.280 nan 0.000 0.549 240 R N -0.094 120.548 120.500 0.236 0.000 2.237 240 R HA -0.006 4.334 4.340 -0.000 0.000 0.219 240 R C 1.764 178.121 176.300 0.095 0.000 1.080 240 R CA 0.892 57.072 56.100 0.133 0.000 0.995 240 R CB -0.154 30.198 30.300 0.088 0.000 0.875 240 R HN 0.231 nan 8.270 nan 0.000 0.462 241 A N 0.405 123.284 122.820 0.099 0.000 2.348 241 A HA 0.054 4.374 4.320 -0.000 0.000 0.224 241 A C 1.678 179.274 177.584 0.020 0.000 1.227 241 A CA -0.188 51.899 52.037 0.083 0.000 0.885 241 A CB 0.087 19.169 19.000 0.136 0.000 0.933 241 A HN 0.156 nan 8.150 nan 0.000 0.506 242 L N 0.841 122.038 121.223 -0.043 0.000 2.012 242 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 242 L C 1.680 178.446 176.870 -0.175 0.000 1.073 242 L CA 2.431 57.119 54.840 -0.252 0.000 0.748 242 L CB -1.056 40.763 42.059 -0.401 0.000 0.891 242 L HN 0.510 nan 8.230 nan 0.000 0.431 243 N N -0.906 117.771 118.700 -0.039 0.000 2.166 243 N HA -0.231 4.509 4.740 -0.000 0.000 0.186 243 N C 1.768 177.294 175.510 0.028 0.000 1.019 243 N CA 1.148 54.222 53.050 0.040 0.000 0.856 243 N CB -0.108 38.429 38.487 0.083 0.000 0.993 243 N HN 0.522 nan 8.380 nan 0.000 0.426 244 E N 0.556 120.768 120.200 0.021 0.000 2.110 244 E HA -0.135 4.214 4.350 -0.000 0.000 0.193 244 E C 1.541 178.153 176.600 0.019 0.000 0.988 244 E CA 0.958 57.377 56.400 0.031 0.000 0.804 244 E CB 0.155 29.882 29.700 0.045 0.000 0.745 244 E HN 0.218 nan 8.360 nan 0.000 0.458 245 S N -0.112 115.577 115.700 -0.019 0.000 2.368 245 S HA -0.132 4.337 4.470 -0.000 0.000 0.225 245 S C 2.012 176.586 174.600 -0.044 0.000 1.030 245 S CA 1.040 59.219 58.200 -0.034 0.000 0.999 245 S CB -0.127 63.002 63.200 -0.117 0.000 0.844 245 S HN 0.147 nan 8.310 nan 0.000 0.459 246 V N 2.198 122.063 119.914 -0.082 0.000 2.287 246 V HA -0.220 3.900 4.120 -0.000 0.000 0.248 246 V C 2.478 178.591 176.094 0.031 0.000 1.053 246 V CA 1.749 64.021 62.300 -0.047 0.000 1.027 246 V CB -0.620 31.188 31.823 -0.025 0.000 0.646 246 V HN 0.404 nan 8.190 nan 0.000 0.447 247 R N -0.473 120.056 120.500 0.047 0.000 2.081 247 R HA -0.193 4.147 4.340 -0.000 0.000 0.235 247 R C 2.421 178.756 176.300 0.059 0.000 1.131 247 R CA 1.654 57.789 56.100 0.058 0.000 0.960 247 R CB -0.371 29.961 30.300 0.053 0.000 0.856 247 R HN 0.614 nan 8.270 nan 0.000 0.436 248 Q N 0.289 120.125 119.800 0.059 0.000 2.061 248 Q HA -0.135 4.205 4.340 -0.000 0.000 0.204 248 Q C 1.713 177.777 176.000 0.107 0.000 0.984 248 Q CA 1.390 57.236 55.803 0.072 0.000 0.846 248 Q CB -0.091 28.691 28.738 0.073 0.000 0.902 248 Q HN 0.315 nan 8.270 nan 0.000 0.421 249 N N 0.328 119.110 118.700 0.136 0.000 2.331 249 N HA -0.068 4.672 4.740 -0.000 0.000 0.180 249 N C 1.448 177.071 175.510 0.189 0.000 1.019 249 N CA 1.058 54.249 53.050 0.236 0.000 0.881 249 N CB -0.260 38.361 38.487 0.222 0.000 0.972 249 N HN 0.234 nan 8.380 nan 0.000 0.435 250 A N 1.075 123.962 122.820 0.112 0.000 1.972 250 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 250 A C 2.069 179.693 177.584 0.066 0.000 1.169 250 A CA 1.210 53.293 52.037 0.077 0.000 0.635 250 A CB -0.121 18.916 19.000 0.061 0.000 0.810 250 A HN 0.085 nan 8.150 nan 0.000 0.446 251 E N -0.033 120.211 120.200 0.073 0.000 2.060 251 E HA 0.001 4.351 4.350 -0.000 0.000 0.189 251 E C 2.083 178.722 176.600 0.065 0.000 0.974 251 E CA 0.676 57.109 56.400 0.055 0.000 0.808 251 E CB -0.440 29.287 29.700 0.044 0.000 0.768 251 E HN 0.659 nan 8.360 nan 0.000 0.453 252 L N 0.639 121.923 121.223 0.101 0.000 2.131 252 L HA -0.099 4.241 4.340 -0.000 0.000 0.210 252 L C 2.272 179.232 176.870 0.149 0.000 1.092 252 L CA 1.046 55.947 54.840 0.102 0.000 0.759 252 L CB -0.489 41.635 42.059 0.108 0.000 0.903 252 L HN 0.016 nan 8.230 nan 0.000 0.435 253 A N -0.215 122.724 122.820 0.198 0.000 2.239 253 A HA -0.102 4.218 4.320 -0.000 0.000 0.209 253 A C 2.104 179.699 177.584 0.018 0.000 1.171 253 A CA 0.730 52.857 52.037 0.150 0.000 0.768 253 A CB -0.326 18.683 19.000 0.014 0.000 0.790 253 A HN 0.334 nan 8.150 nan 0.000 0.478 254 K N -0.167 120.247 120.400 0.024 0.000 2.362 254 K HA -0.033 4.287 4.320 -0.000 0.000 0.200 254 K C -0.241 176.360 176.600 0.001 0.000 1.046 254 K CA 0.841 57.127 56.287 -0.002 0.000 0.952 254 K CB -0.090 32.412 32.500 0.003 0.000 0.753 254 K HN 0.330 nan 8.250 nan 0.000 0.466 255 T N 2.216 116.782 114.554 0.021 0.000 2.756 255 T HA 0.234 4.584 4.350 -0.000 0.000 0.290 255 T C -0.058 174.669 174.700 0.045 0.000 0.985 255 T CA -0.680 61.431 62.100 0.019 0.000 0.955 255 T CB 1.270 70.142 68.868 0.007 0.000 0.930 255 T HN 0.016 nan 8.240 nan 0.000 0.451 256 R N 2.353 122.871 120.500 0.031 0.000 2.641 256 R HA 0.311 4.651 4.340 -0.000 0.000 0.269 256 R C 0.051 176.392 176.300 0.068 0.000 1.074 256 R CA -0.454 55.678 56.100 0.053 0.000 1.133 256 R CB 0.703 31.017 30.300 0.022 0.000 1.029 256 R HN 0.556 nan 8.270 nan 0.000 0.488 257 L N 2.944 124.233 121.223 0.110 0.000 2.380 257 L HA 0.053 4.393 4.340 -0.000 0.000 0.273 257 L C 1.438 178.333 176.870 0.043 0.000 1.138 257 L CA 0.017 54.905 54.840 0.080 0.000 0.832 257 L CB 0.686 42.815 42.059 0.116 0.000 1.124 257 L HN 0.403 nan 8.230 nan 0.000 0.454 258 Q N 2.302 122.112 119.800 0.016 0.000 2.280 258 Q HA 0.170 4.510 4.340 -0.000 0.000 0.228 258 Q C 0.280 176.282 176.000 0.004 0.000 0.857 258 Q CA 0.141 55.949 55.803 0.009 0.000 0.939 258 Q CB 0.607 29.345 28.738 -0.001 0.000 1.114 258 Q HN 0.650 nan 8.270 nan 0.000 0.514 259 M N 0.871 120.469 119.600 -0.004 0.000 2.241 259 M HA 0.438 4.918 4.480 -0.000 0.000 0.335 259 M C -2.520 173.798 176.300 0.030 0.000 1.122 259 M CA -1.846 53.450 55.300 -0.006 0.000 1.164 259 M CB -0.395 32.184 32.600 -0.035 0.000 1.459 259 M HN -0.313 nan 8.290 nan 0.000 0.461 260 P HA 0.157 nan 4.420 nan 0.000 0.263 260 P C -0.939 176.537 177.300 0.292 0.000 1.195 260 P CA 0.493 63.682 63.100 0.148 0.000 0.762 260 P CB 0.292 32.029 31.700 0.062 0.000 0.799 261 T N 3.921 118.626 114.554 0.250 0.000 2.893 261 T HA 0.660 5.009 4.350 -0.000 0.000 0.291 261 T C -0.545 174.022 174.700 -0.222 0.000 1.028 261 T CA -0.525 61.606 62.100 0.052 0.000 0.995 261 T CB 1.200 70.044 68.868 -0.041 0.000 1.051 261 T HN 0.322 nan 8.240 nan 0.000 0.470 262 M N 3.002 122.249 119.600 -0.588 0.000 2.393 262 M HA 0.557 5.036 4.480 -0.000 0.000 0.299 262 M C -0.818 175.295 176.300 -0.312 0.000 1.103 262 M CA -0.524 54.380 55.300 -0.660 0.000 0.910 262 M CB 1.919 33.735 32.600 -1.307 0.000 1.659 262 M HN 0.784 nan 8.290 nan 0.000 0.445 263 T N 2.898 117.344 114.554 -0.181 0.000 2.855 263 T HA 0.755 5.105 4.350 -0.000 0.000 0.281 263 T C -0.731 173.959 174.700 -0.017 0.000 1.007 263 T CA -0.810 61.263 62.100 -0.046 0.000 1.009 263 T CB 1.334 70.201 68.868 -0.002 0.000 0.983 263 T HN 0.670 nan 8.240 nan 0.000 0.455 264 L N 1.589 122.834 121.223 0.036 0.000 2.381 264 L HA 0.877 5.217 4.340 -0.000 0.000 0.268 264 L C -0.220 176.682 176.870 0.053 0.000 0.997 264 L CA -1.253 53.618 54.840 0.053 0.000 0.818 264 L CB 2.079 44.162 42.059 0.039 0.000 1.310 264 L HN 1.049 nan 8.230 nan 0.000 0.416 265 A N 0.977 123.829 122.820 0.053 0.000 2.572 265 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 265 A C -0.459 177.146 177.584 0.035 0.000 1.072 265 A CA -0.336 51.732 52.037 0.052 0.000 0.691 265 A CB 1.624 20.676 19.000 0.086 0.000 1.291 265 A HN 0.732 nan 8.150 nan 0.000 0.404 266 G N -0.353 108.459 108.800 0.020 0.000 2.403 266 G HA2 0.454 4.414 3.960 -0.000 0.000 0.259 266 G HA3 0.454 4.414 3.960 -0.000 0.000 0.259 266 G C 0.782 175.699 174.900 0.029 0.000 1.244 266 G CA 0.281 45.391 45.100 0.016 0.000 0.849 266 G HN 1.489 nan 8.290 nan 0.000 0.532 267 G N 0.851 109.670 108.800 0.032 0.000 2.986 267 G HA2 0.416 4.376 3.960 -0.000 0.000 0.213 267 G HA3 0.416 4.376 3.960 -0.000 0.000 0.213 267 G C 0.809 175.729 174.900 0.034 0.000 1.156 267 G CA 0.597 45.718 45.100 0.035 0.000 0.763 267 G HN 0.921 nan 8.290 nan 0.000 0.547 268 G N -0.818 108.003 108.800 0.036 0.000 2.532 268 G HA2 0.399 4.358 3.960 -0.000 0.000 0.291 268 G HA3 0.399 4.358 3.960 -0.000 0.000 0.291 268 G C -0.562 174.373 174.900 0.058 0.000 1.349 268 G CA -0.810 44.323 45.100 0.055 0.000 1.038 268 G HN 0.326 nan 8.290 nan 0.000 0.518 269 H N -1.169 117.897 119.070 -0.007 0.000 3.125 269 H HA 0.336 4.892 4.556 -0.000 0.000 0.310 269 H C 1.444 176.751 175.328 -0.034 0.000 0.980 269 H CA 1.747 57.776 56.048 -0.031 0.000 1.422 269 H CB 0.350 30.089 29.762 -0.039 0.000 1.432 269 H HN 1.110 nan 8.280 nan 0.000 0.577 270 G N 2.522 110.938 108.800 -0.639 0.000 2.213 270 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.236 270 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.236 270 G C 0.654 175.424 174.900 -0.217 0.000 0.991 270 G CA 0.148 44.947 45.100 -0.502 0.000 0.629 270 G HN 1.049 nan 8.290 nan 0.000 0.517 271 G N -0.939 107.786 108.800 -0.125 0.000 2.528 271 G HA2 0.560 4.520 3.960 -0.000 0.000 0.289 271 G HA3 0.560 4.520 3.960 -0.000 0.000 0.289 271 G C 0.991 175.879 174.900 -0.020 0.000 1.192 271 G CA -0.120 44.957 45.100 -0.039 0.000 0.921 271 G HN 0.045 nan 8.290 nan 0.000 0.512 272 M N 0.586 120.206 119.600 0.034 0.000 2.541 272 M HA 0.153 4.633 4.480 -0.000 0.000 0.252 272 M C 1.845 178.226 176.300 0.135 0.000 1.125 272 M CA 0.873 56.221 55.300 0.079 0.000 1.091 272 M CB -1.078 31.601 32.600 0.133 0.000 1.420 272 M HN 0.981 nan 8.290 nan 0.000 0.486 273 G N 1.692 110.550 108.800 0.097 0.000 2.596 273 G HA2 -0.404 3.555 3.960 -0.000 0.000 0.295 273 G HA3 -0.404 3.555 3.960 -0.000 0.000 0.295 273 G C 0.766 175.741 174.900 0.124 0.000 1.240 273 G CA 1.384 46.542 45.100 0.096 0.000 0.985 273 G HN 0.433 nan 8.290 nan 0.000 0.555 274 T N -1.607 113.016 114.554 0.115 0.000 3.072 274 T HA 0.125 4.475 4.350 -0.000 0.000 0.266 274 T C 2.031 176.802 174.700 0.118 0.000 1.127 274 T CA 1.800 63.954 62.100 0.090 0.000 1.107 274 T CB -0.119 68.783 68.868 0.056 0.000 0.910 274 T HN 0.893 nan 8.240 nan 0.000 0.513 275 F N 2.155 122.132 119.950 0.045 0.000 2.126 275 F HA -0.064 4.463 4.527 -0.000 0.000 0.299 275 F C 2.493 178.332 175.800 0.065 0.000 1.096 275 F CA 1.599 59.635 58.000 0.059 0.000 1.255 275 F CB -0.513 38.554 39.000 0.111 0.000 0.997 275 F HN 0.146 nan 8.300 nan 0.000 0.479 276 Q N 0.396 120.378 119.800 0.303 0.000 2.030 276 Q HA -0.225 4.115 4.340 -0.000 0.000 0.204 276 Q C 2.110 178.124 176.000 0.024 0.000 0.986 276 Q CA 2.325 58.248 55.803 0.201 0.000 0.843 276 Q CB -0.752 28.094 28.738 0.180 0.000 0.904 276 Q HN 0.517 nan 8.270 nan 0.000 0.420 277 L N 0.324 121.547 121.223 0.001 0.000 2.056 277 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 277 L C 1.873 178.697 176.870 -0.076 0.000 1.078 277 L CA 1.857 56.673 54.840 -0.039 0.000 0.749 277 L CB -0.617 41.415 42.059 -0.045 0.000 0.901 277 L HN 0.182 nan 8.230 nan 0.000 0.433 278 E N -0.275 119.856 120.200 -0.116 0.000 2.077 278 E HA -0.296 4.054 4.350 -0.000 0.000 0.193 278 E C 2.055 178.531 176.600 -0.206 0.000 0.989 278 E CA 1.480 57.789 56.400 -0.152 0.000 0.800 278 E CB -0.335 29.269 29.700 -0.161 0.000 0.746 278 E HN 0.712 nan 8.360 nan 0.000 0.452 279 Q N -0.124 119.456 119.800 -0.366 0.000 2.050 279 Q HA -0.163 4.177 4.340 -0.000 0.000 0.202 279 Q C 2.154 178.150 176.000 -0.007 0.000 0.980 279 Q CA 1.535 57.164 55.803 -0.290 0.000 0.840 279 Q CB -0.088 28.352 28.738 -0.496 0.000 0.898 279 Q HN 0.115 nan 8.270 nan 0.000 0.424 280 M N 0.923 120.509 119.600 -0.024 0.000 2.202 280 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 280 M C 1.585 177.943 176.300 0.097 0.000 1.063 280 M CA 1.675 57.010 55.300 0.059 0.000 1.097 280 M CB -0.011 32.603 32.600 0.024 0.000 1.382 280 M HN 0.060 nan 8.290 nan 0.000 0.413 281 K N -0.698 119.719 120.400 0.029 0.000 2.152 281 K HA -0.106 4.213 4.320 -0.000 0.000 0.206 281 K C 1.787 178.403 176.600 0.027 0.000 1.048 281 K CA 1.364 57.660 56.287 0.015 0.000 0.933 281 K CB -0.357 32.130 32.500 -0.021 0.000 0.721 281 K HN 0.464 nan 8.250 nan 0.000 0.447 282 A N -0.334 122.511 122.820 0.041 0.000 2.119 282 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 282 A C 1.347 178.875 177.584 -0.093 0.000 1.153 282 A CA 0.981 52.996 52.037 -0.036 0.000 0.692 282 A CB -0.215 18.738 19.000 -0.079 0.000 0.799 282 A HN 0.276 nan 8.150 nan 0.000 0.458 283 Y N -1.249 119.043 120.300 -0.014 0.000 2.558 283 Y HA 0.516 5.065 4.550 -0.000 0.000 0.273 283 Y C 1.194 177.120 175.900 0.043 0.000 1.100 283 Y CA 0.314 58.430 58.100 0.027 0.000 1.276 283 Y CB 0.343 38.819 38.460 0.026 0.000 1.196 283 Y HN 0.253 nan 8.280 nan 0.000 0.527 284 A N -0.167 122.754 122.820 0.168 0.000 2.355 284 A HA 0.431 4.751 4.320 -0.000 0.000 0.317 284 A C 0.644 178.259 177.584 0.053 0.000 1.094 284 A CA -0.516 51.582 52.037 0.101 0.000 0.764 284 A CB 1.193 20.242 19.000 0.081 0.000 1.230 284 A HN 0.100 nan 8.150 nan 0.000 0.448 285 E N 0.497 120.720 120.200 0.039 0.000 2.107 285 E HA -0.108 4.242 4.350 -0.000 0.000 0.191 285 E C -0.454 176.159 176.600 0.022 0.000 0.982 285 E CA 1.148 57.562 56.400 0.023 0.000 0.809 285 E CB 0.282 29.992 29.700 0.018 0.000 0.756 285 E HN 0.702 nan 8.360 nan 0.000 0.459 286 D N 0.321 120.739 120.400 0.030 0.000 2.438 286 D HA 0.202 4.842 4.640 -0.000 0.000 0.257 286 D C -1.498 174.830 176.300 0.045 0.000 1.148 286 D CA -0.464 53.559 54.000 0.037 0.000 0.902 286 D CB 0.603 41.428 40.800 0.043 0.000 1.062 286 D HN -0.198 nan 8.370 nan 0.000 0.518 287 V N 3.395 123.323 119.914 0.024 0.000 2.808 287 V HA 0.607 4.726 4.120 -0.000 0.000 0.308 287 V C -1.352 174.721 176.094 -0.035 0.000 1.099 287 V CA -0.651 61.646 62.300 -0.005 0.000 0.920 287 V CB 1.973 33.785 31.823 -0.018 0.000 1.014 287 V HN 0.535 nan 8.190 nan 0.000 0.425 288 E N 4.725 124.877 120.200 -0.081 0.000 2.277 288 E HA 0.866 5.216 4.350 -0.000 0.000 0.266 288 E C -0.414 176.023 176.600 -0.272 0.000 0.901 288 E CA -0.875 55.434 56.400 -0.151 0.000 0.782 288 E CB 2.487 32.123 29.700 -0.106 0.000 1.228 288 E HN 0.937 nan 8.360 nan 0.000 0.424 289 G N 1.309 109.889 108.800 -0.367 0.000 2.612 289 G HA2 0.493 4.453 3.960 -0.000 0.000 0.298 289 G HA3 0.493 4.453 3.960 -0.000 0.000 0.298 289 G C -1.380 173.171 174.900 -0.582 0.000 1.336 289 G CA -0.551 44.334 45.100 -0.358 0.000 0.953 289 G HN 0.531 nan 8.290 nan 0.000 0.482 290 H N -0.239 118.816 119.070 -0.025 0.000 2.771 290 H HA 0.482 5.037 4.556 -0.000 0.000 0.361 290 H C -1.120 174.209 175.328 0.000 0.000 1.108 290 H CA -0.460 55.582 56.048 -0.010 0.000 1.201 290 H CB 2.372 32.126 29.762 -0.015 0.000 1.681 290 H HN 0.305 nan 8.280 nan 0.000 0.534 291 V N 4.147 124.136 119.914 0.125 0.000 2.384 291 V HA 0.149 4.269 4.120 -0.000 0.000 0.287 291 V C -0.256 175.880 176.094 0.070 0.000 1.020 291 V CA -0.734 61.614 62.300 0.081 0.000 0.850 291 V CB 1.535 33.395 31.823 0.061 0.000 0.987 291 V HN 0.386 nan 8.190 nan 0.000 0.436 292 L N 8.639 129.892 121.223 0.049 0.000 2.259 292 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 292 L C -2.271 174.615 176.870 0.027 0.000 1.051 292 L CA -1.515 53.343 54.840 0.029 0.000 0.824 292 L CB 0.771 42.837 42.059 0.012 0.000 1.206 292 L HN 0.413 nan 8.230 nan 0.000 0.429 293 P HA 0.214 nan 4.420 nan 0.000 0.268 293 P C 0.870 178.184 177.300 0.023 0.000 1.205 293 P CA 0.276 63.392 63.100 0.025 0.000 0.771 293 P CB 0.824 32.537 31.700 0.022 0.000 0.858 294 G N 0.841 109.658 108.800 0.029 0.000 2.162 294 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.260 294 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.260 294 G C -0.053 174.871 174.900 0.040 0.000 0.976 294 G CA -0.047 45.072 45.100 0.032 0.000 0.655 294 G HN 0.680 nan 8.290 nan 0.000 0.533 295 c N -0.144 118.479 118.600 0.039 0.000 2.507 295 c HA 0.886 5.456 4.570 -0.000 0.000 0.319 295 c C 1.330 175.449 174.090 0.048 0.000 1.208 295 c CA -0.068 56.288 56.329 0.044 0.000 1.619 295 c CB 1.253 43.776 42.510 0.020 0.000 2.230 295 c HN 0.721 nan 8.230 nan 0.000 0.492 296 G N 0.108 108.952 108.800 0.074 0.000 2.882 296 G HA2 0.223 4.183 3.960 -0.000 0.000 0.164 296 G HA3 0.223 4.183 3.960 -0.000 0.000 0.164 296 G C 0.691 175.589 174.900 -0.004 0.000 1.429 296 G CA 0.302 45.431 45.100 0.049 0.000 1.059 296 G HN 0.853 nan 8.290 nan 0.000 0.581 297 H N -1.115 117.818 119.070 -0.229 0.000 2.436 297 H HA 0.028 4.584 4.556 -0.000 0.000 0.294 297 H C 0.676 175.785 175.328 -0.364 0.000 1.048 297 H CA 0.675 56.451 56.048 -0.454 0.000 1.353 297 H CB -0.019 29.207 29.762 -0.893 0.000 1.414 297 H HN 0.391 nan 8.280 nan 0.000 0.536 298 W N 1.976 123.298 121.300 0.036 0.000 1.603 298 W HA 0.250 4.910 4.660 -0.000 0.000 0.392 298 W C 0.670 177.113 176.519 -0.127 0.000 0.661 298 W CA -0.468 56.883 57.345 0.011 0.000 2.021 298 W CB -0.168 29.461 29.460 0.281 0.000 1.759 298 W HN 0.140 nan 8.180 nan 0.000 0.334 299 L N 1.834 122.950 121.223 -0.179 0.000 2.021 299 L HA -0.214 4.126 4.340 -0.000 0.000 0.215 299 L C -0.152 176.611 176.870 -0.178 0.000 1.074 299 L CA 1.556 56.288 54.840 -0.180 0.000 0.760 299 L CB -1.806 40.109 42.059 -0.239 0.000 0.889 299 L HN 0.041 nan 8.230 nan 0.000 0.433 300 P HA -0.139 nan 4.420 nan 0.000 0.221 300 P C 1.094 178.261 177.300 -0.222 0.000 1.145 300 P CA 1.348 64.291 63.100 -0.263 0.000 0.795 300 P CB 0.157 31.575 31.700 -0.470 0.000 0.775 301 E N -1.207 118.887 120.200 -0.177 0.000 2.256 301 E HA 0.003 4.353 4.350 -0.000 0.000 0.198 301 E C 1.882 178.356 176.600 -0.210 0.000 0.908 301 E CA 0.209 56.462 56.400 -0.245 0.000 0.915 301 E CB -0.174 29.308 29.700 -0.362 0.000 0.890 301 E HN 0.230 nan 8.360 nan 0.000 0.484 302 E N -0.354 119.801 120.200 -0.075 0.000 2.106 302 E HA -0.083 4.267 4.350 -0.000 0.000 0.192 302 E C 0.187 176.764 176.600 -0.037 0.000 0.984 302 E CA 0.767 57.159 56.400 -0.013 0.000 0.806 302 E CB 0.213 29.989 29.700 0.126 0.000 0.750 302 E HN 0.169 nan 8.360 nan 0.000 0.458 303 c N 0.300 118.869 118.600 -0.051 0.000 3.370 303 c HA 0.473 5.042 4.570 -0.000 0.000 0.190 303 c C 1.377 175.427 174.090 -0.067 0.000 1.647 303 c CA -0.793 55.507 56.329 -0.048 0.000 1.277 303 c CB -0.184 42.308 42.510 -0.029 0.000 2.037 303 c HN 0.396 nan 8.230 nan 0.000 0.537 304 A N 1.397 124.163 122.820 -0.090 0.000 1.883 304 A HA 0.009 4.328 4.320 -0.000 0.000 0.217 304 A C 2.331 179.875 177.584 -0.065 0.000 1.186 304 A CA 2.398 54.376 52.037 -0.099 0.000 0.624 304 A CB -0.615 18.303 19.000 -0.136 0.000 0.822 304 A HN 0.807 nan 8.150 nan 0.000 0.444 305 A N 0.118 122.905 122.820 -0.056 0.000 1.845 305 A HA -0.066 4.254 4.320 -0.000 0.000 0.215 305 A C 0.514 178.080 177.584 -0.030 0.000 1.195 305 A CA 1.842 53.856 52.037 -0.038 0.000 0.616 305 A CB -1.657 17.323 19.000 -0.034 0.000 0.832 305 A HN 0.513 nan 8.150 nan 0.000 0.443 306 P HA -0.170 nan 4.420 nan 0.000 0.217 306 P C 1.870 179.148 177.300 -0.037 0.000 1.151 306 P CA 1.392 64.470 63.100 -0.037 0.000 0.828 306 P CB -0.232 31.444 31.700 -0.039 0.000 0.788 307 M N 0.092 119.673 119.600 -0.032 0.000 2.086 307 M HA -0.176 4.304 4.480 -0.000 0.000 0.261 307 M C 1.885 178.189 176.300 0.007 0.000 1.067 307 M CA 1.964 57.253 55.300 -0.019 0.000 1.116 307 M CB -0.737 31.844 32.600 -0.031 0.000 1.348 307 M HN -0.085 nan 8.290 nan 0.000 0.407 308 N N -0.454 118.250 118.700 0.006 0.000 2.061 308 N HA -0.255 4.485 4.740 -0.000 0.000 0.193 308 N C 1.800 177.329 175.510 0.031 0.000 1.030 308 N CA 1.397 54.462 53.050 0.026 0.000 0.856 308 N CB -0.249 38.244 38.487 0.010 0.000 1.023 308 N HN 0.208 nan 8.380 nan 0.000 0.424 309 R N 1.796 122.304 120.500 0.013 0.000 2.073 309 R HA -0.025 4.314 4.340 -0.000 0.000 0.234 309 R C 1.972 178.286 176.300 0.025 0.000 1.134 309 R CA 1.302 57.412 56.100 0.016 0.000 0.952 309 R CB -0.895 29.402 30.300 -0.005 0.000 0.850 309 R HN 0.243 nan 8.270 nan 0.000 0.433 310 L N -0.395 120.828 121.223 -0.000 0.000 2.046 310 L HA -0.157 4.183 4.340 -0.000 0.000 0.208 310 L C 2.388 179.310 176.870 0.087 0.000 1.077 310 L CA 1.232 56.073 54.840 0.002 0.000 0.747 310 L CB -0.500 41.517 42.059 -0.070 0.000 0.896 310 L HN 0.032 nan 8.230 nan 0.000 0.432 311 V N 0.127 120.088 119.914 0.078 0.000 2.261 311 V HA -0.292 3.827 4.120 -0.000 0.000 0.246 311 V C 2.313 178.488 176.094 0.134 0.000 1.047 311 V CA 1.907 64.271 62.300 0.108 0.000 1.015 311 V CB -0.317 31.545 31.823 0.065 0.000 0.642 311 V HN 0.298 nan 8.190 nan 0.000 0.446 312 I N 0.131 120.764 120.570 0.105 0.000 2.163 312 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 312 I C 2.301 178.508 176.117 0.149 0.000 1.085 312 I CA 1.702 63.079 61.300 0.129 0.000 1.347 312 I CB -0.505 37.565 38.000 0.117 0.000 1.044 312 I HN 0.321 nan 8.210 nan 0.000 0.408 313 D N 0.539 121.017 120.400 0.130 0.000 2.097 313 D HA -0.213 4.427 4.640 -0.000 0.000 0.195 313 D C 1.928 178.316 176.300 0.147 0.000 0.989 313 D CA 1.262 55.334 54.000 0.121 0.000 0.827 313 D CB -0.425 40.435 40.800 0.099 0.000 0.966 313 D HN 0.238 nan 8.370 nan 0.000 0.456 314 F N 1.217 121.198 119.950 0.051 0.000 2.126 314 F HA -0.131 4.396 4.527 -0.000 0.000 0.299 314 F C 2.022 177.850 175.800 0.046 0.000 1.096 314 F CA 1.245 59.275 58.000 0.050 0.000 1.255 314 F CB -0.214 38.814 39.000 0.046 0.000 0.997 314 F HN -0.087 nan 8.300 nan 0.000 0.479 315 L N -1.062 120.181 121.223 0.033 0.000 2.313 315 L HA -0.084 4.256 4.340 -0.000 0.000 0.214 315 L C 2.134 179.078 176.870 0.124 0.000 1.119 315 L CA 0.861 55.669 54.840 -0.053 0.000 0.809 315 L CB -0.593 41.390 42.059 -0.128 0.000 0.933 315 L HN 0.051 nan 8.230 nan 0.000 0.449 316 S N -0.732 115.058 115.700 0.148 0.000 2.503 316 S HA 0.060 4.529 4.470 -0.000 0.000 0.217 316 S C 0.947 175.569 174.600 0.037 0.000 0.999 316 S CA -0.138 58.158 58.200 0.160 0.000 0.914 316 S CB 0.015 63.299 63.200 0.140 0.000 0.782 316 S HN 0.441 nan 8.310 nan 0.000 0.520 317 R N 0.000 120.487 120.500 -0.022 0.000 2.786 317 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 317 R CA 0.000 56.073 56.100 -0.045 0.000 0.921 317 R CB 0.000 30.271 30.300 -0.048 0.000 0.687 317 R HN 0.000 nan 8.270 nan 0.000 0.535