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 2rg6_1_A DATA FIRST_RESID 4 DATA SEQUENCE ERPTFYRQEL NKTIWEVPER YQNLSPVGXX XXGSVCAAFD TKTGLRVAVK DATA SEQUENCE KLSRPFQSII HAKRTYRELR LLKHMKHENV IGLLDVFTPA RSLEEFNDVY DATA SEQUENCE LVTHLMGADL NNIVKCQKLT DDHVQFLIYQ ILRGLKYIHS ADIIHRDLKP DATA SEQUENCE SNLAVNEDCE LKILDFGLAR XXXXXXXXXX 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 0.000 176.636 176.600 0.061 0.000 1.382 4 E CA 0.000 56.425 56.400 0.042 0.000 0.976 4 E CB 0.000 29.718 29.700 0.030 0.000 0.812 5 R N 2.507 123.057 120.500 0.082 0.000 2.484 5 R HA 0.184 4.243 4.340 -0.468 0.000 0.293 5 R C -1.656 174.723 176.300 0.132 0.000 1.023 5 R CA -0.455 55.726 56.100 0.134 0.000 1.037 5 R CB 0.420 30.807 30.300 0.144 0.000 0.951 5 R HN 0.150 nan 8.270 nan 0.000 0.418 6 P HA 0.099 nan 4.420 nan 0.000 0.274 6 P C -0.817 176.568 177.300 0.141 0.000 1.256 6 P CA -0.368 62.753 63.100 0.036 0.000 0.795 6 P CB 0.573 32.184 31.700 -0.148 0.000 1.038 7 T N 1.276 115.869 114.554 0.065 0.000 2.794 7 T HA 0.333 4.402 4.350 -0.468 0.000 0.296 7 T C -0.034 174.753 174.700 0.145 0.000 0.949 7 T CA 0.301 62.488 62.100 0.145 0.000 1.101 7 T CB -0.356 68.556 68.868 0.074 0.000 0.905 7 T HN 0.099 nan 8.240 nan 0.000 0.516 8 F N 2.658 122.639 119.950 0.051 0.000 2.440 8 F HA 0.590 4.835 4.527 -0.470 0.000 0.328 8 F C 0.035 175.943 175.800 0.180 0.000 1.070 8 F CA -1.088 56.953 58.000 0.069 0.000 1.011 8 F CB 1.067 40.072 39.000 0.010 0.000 1.226 8 F HN 0.560 nan 8.300 nan 0.000 0.491 9 Y N -0.463 119.936 120.300 0.165 0.000 2.512 9 Y HA 0.749 5.018 4.550 -0.468 0.000 0.348 9 Y C -1.004 174.991 175.900 0.159 0.000 0.990 9 Y CA -1.841 56.336 58.100 0.128 0.000 1.033 9 Y CB 1.139 39.641 38.460 0.070 0.000 1.259 9 Y HN 0.603 nan 8.280 nan 0.000 0.461 10 R N 2.615 123.213 120.500 0.162 0.000 2.664 10 R HA 0.598 4.657 4.340 -0.468 0.000 0.286 10 R C -1.267 175.105 176.300 0.120 0.000 0.967 10 R CA -0.593 55.565 56.100 0.095 0.000 0.933 10 R CB 1.495 31.869 30.300 0.123 0.000 1.146 10 R HN 1.023 nan 8.270 nan 0.000 0.468 11 Q N 1.375 121.246 119.800 0.117 0.000 2.522 11 Q HA 0.243 4.302 4.340 -0.468 0.000 0.285 11 Q C -1.840 174.267 176.000 0.179 0.000 0.982 11 Q CA -1.121 54.766 55.803 0.140 0.000 0.805 11 Q CB 1.802 30.618 28.738 0.129 0.000 1.457 11 Q HN 0.628 nan 8.270 nan 0.000 0.394 12 E N 2.228 122.517 120.200 0.148 0.000 2.151 12 E HA 0.572 4.641 4.350 -0.468 0.000 0.275 12 E C -1.501 175.179 176.600 0.134 0.000 0.936 12 E CA -0.737 55.762 56.400 0.166 0.000 0.777 12 E CB 1.493 31.264 29.700 0.117 0.000 1.108 12 E HN 0.592 nan 8.360 nan 0.000 0.401 13 L N 3.621 124.953 121.223 0.182 0.000 2.401 13 L HA 0.406 4.465 4.340 -0.468 0.000 0.263 13 L C 0.223 177.165 176.870 0.120 0.000 1.004 13 L CA -0.358 54.526 54.840 0.073 0.000 0.881 13 L CB 0.940 42.922 42.059 -0.128 0.000 1.219 13 L HN 0.979 nan 8.230 nan 0.000 0.441 14 N N 2.091 120.839 118.700 0.079 0.000 2.984 14 N HA -0.117 4.343 4.740 -0.468 0.000 0.307 14 N C 0.302 175.868 175.510 0.093 0.000 1.085 14 N CA 1.545 54.638 53.050 0.071 0.000 0.820 14 N CB -0.819 37.694 38.487 0.043 0.000 0.977 14 N HN 0.655 nan 8.380 nan 0.000 0.615 15 K N 0.267 120.727 120.400 0.100 0.000 3.278 15 K HA 0.597 4.636 4.320 -0.468 0.000 0.200 15 K C 0.240 176.902 176.600 0.104 0.000 1.107 15 K CA 0.428 56.770 56.287 0.091 0.000 0.923 15 K CB 0.310 32.843 32.500 0.057 0.000 0.787 15 K HN 0.901 nan 8.250 nan 0.000 0.481 16 T N 0.453 115.107 114.554 0.167 0.000 2.940 16 T HA 0.656 4.726 4.350 -0.468 0.000 0.288 16 T C -0.578 174.251 174.700 0.214 0.000 1.033 16 T CA -0.560 61.618 62.100 0.131 0.000 1.033 16 T CB 0.461 69.351 68.868 0.038 0.000 1.079 16 T HN 0.252 nan 8.240 nan 0.000 0.496 17 I N 2.931 123.561 120.570 0.100 0.000 2.471 17 I HA 0.257 4.146 4.170 -0.468 0.000 0.286 17 I C -0.582 175.609 176.117 0.124 0.000 1.079 17 I CA -0.891 60.494 61.300 0.142 0.000 1.398 17 I CB 0.368 38.415 38.000 0.078 0.000 1.403 17 I HN 0.652 nan 8.210 nan 0.000 0.530 18 W N 5.356 126.720 121.300 0.107 0.000 2.411 18 W HA 0.454 4.832 4.660 -0.469 0.000 0.317 18 W C 0.230 176.778 176.519 0.049 0.000 1.030 18 W CA -0.615 56.826 57.345 0.161 0.000 1.239 18 W CB 1.001 30.519 29.460 0.097 0.000 1.304 18 W HN 0.429 nan 8.180 nan 0.000 0.437 19 E N 3.544 123.881 120.200 0.228 0.000 2.186 19 E HA 0.517 4.586 4.350 -0.468 0.000 0.255 19 E C -1.102 175.540 176.600 0.071 0.000 0.881 19 E CA -0.549 55.929 56.400 0.131 0.000 0.752 19 E CB 0.925 30.739 29.700 0.190 0.000 1.176 19 E HN 0.329 nan 8.360 nan 0.000 0.421 20 V N 1.143 120.992 119.914 -0.109 0.000 3.102 20 V HA 0.752 4.591 4.120 -0.468 0.000 0.312 20 V C -2.798 172.888 176.094 -0.681 0.000 1.135 20 V CA -2.896 59.169 62.300 -0.391 0.000 1.022 20 V CB 1.708 33.411 31.823 -0.200 0.000 1.056 20 V HN 0.481 nan 8.190 nan 0.000 0.436 21 P HA 0.250 nan 4.420 nan 0.000 0.271 21 P C 0.538 177.723 177.300 -0.191 0.000 1.218 21 P CA 0.125 62.696 63.100 -0.882 0.000 0.780 21 P CB 0.451 31.608 31.700 -0.906 0.000 0.901 22 E N 1.860 122.023 120.200 -0.063 0.000 2.267 22 E HA -0.268 3.801 4.350 -0.468 0.000 0.197 22 E C 1.862 178.403 176.600 -0.099 0.000 0.998 22 E CA 0.726 57.123 56.400 -0.005 0.000 0.830 22 E CB -0.136 29.502 29.700 -0.103 0.000 0.751 22 E HN 0.410 nan 8.360 nan 0.000 0.491 23 R N 0.673 121.021 120.500 -0.254 0.000 2.133 23 R HA -0.174 3.886 4.340 -0.468 0.000 0.247 23 R C 0.050 176.109 176.300 -0.401 0.000 1.151 23 R CA 1.216 57.071 56.100 -0.408 0.000 0.971 23 R CB -0.126 29.761 30.300 -0.688 0.000 0.866 23 R HN 0.066 nan 8.270 nan 0.000 0.447 24 Y N 1.541 121.843 120.300 0.004 0.000 2.383 24 Y HA 0.282 4.551 4.550 -0.468 0.000 0.344 24 Y C 0.086 176.096 175.900 0.182 0.000 0.986 24 Y CA -0.579 57.566 58.100 0.074 0.000 1.175 24 Y CB 1.111 39.597 38.460 0.043 0.000 1.152 24 Y HN 0.037 nan 8.280 nan 0.000 0.511 25 Q N 1.302 121.281 119.800 0.297 0.000 2.297 25 Q HA 0.307 4.366 4.340 -0.468 0.000 0.269 25 Q C -0.158 175.972 176.000 0.217 0.000 1.051 25 Q CA -1.110 54.833 55.803 0.233 0.000 0.869 25 Q CB 1.501 30.320 28.738 0.134 0.000 1.346 25 Q HN 0.737 nan 8.270 nan 0.000 0.457 26 N N -0.161 118.627 118.700 0.147 0.000 2.714 26 N HA -0.216 4.243 4.740 -0.468 0.000 0.253 26 N C -1.091 174.463 175.510 0.072 0.000 1.024 26 N CA 0.060 53.163 53.050 0.090 0.000 0.726 26 N CB -1.124 37.397 38.487 0.058 0.000 0.908 26 N HN 0.296 nan 8.380 nan 0.000 0.542 27 L N 0.127 121.383 121.223 0.054 0.000 2.453 27 L HA 0.303 4.363 4.340 -0.468 0.000 0.272 27 L C 0.766 177.569 176.870 -0.111 0.000 1.182 27 L CA 0.923 55.724 54.840 -0.065 0.000 0.858 27 L CB 1.245 43.197 42.059 -0.179 0.000 1.120 27 L HN 0.259 nan 8.230 nan 0.000 0.474 28 S N 4.057 119.675 115.700 -0.137 0.000 2.614 28 S HA 0.644 4.833 4.470 -0.468 0.000 0.288 28 S C -2.688 171.819 174.600 -0.155 0.000 1.137 28 S CA -1.395 56.734 58.200 -0.117 0.000 0.992 28 S CB 1.473 64.643 63.200 -0.051 0.000 1.026 28 S HN 0.257 nan 8.310 nan 0.000 0.486 29 P HA 0.113 nan 4.420 nan 0.000 0.268 29 P C 0.449 177.710 177.300 -0.064 0.000 1.205 29 P CA -0.219 62.803 63.100 -0.131 0.000 0.771 29 P CB 0.834 32.484 31.700 -0.083 0.000 0.858 30 V N 0.838 120.728 119.914 -0.040 0.000 3.426 30 V HA 0.484 4.323 4.120 -0.468 0.000 0.271 30 V C 0.427 176.522 176.094 0.002 0.000 1.530 30 V CA 1.105 63.397 62.300 -0.014 0.000 1.021 30 V CB 0.218 32.036 31.823 -0.010 0.000 0.824 30 V HN 0.533 nan 8.190 nan 0.000 0.432 37 S N -1.321 114.354 115.700 -0.042 0.000 2.537 37 S HA 0.777 4.966 4.470 -0.468 0.000 0.301 37 S C -0.460 174.312 174.600 0.286 0.000 1.092 37 S CA -0.469 57.811 58.200 0.132 0.000 1.048 37 S CB 1.737 65.081 63.200 0.240 0.000 1.053 37 S HN 0.771 nan 8.310 nan 0.000 0.501 38 V N 1.842 121.908 119.914 0.254 0.000 2.735 38 V HA 0.584 4.424 4.120 -0.468 0.000 0.310 38 V C -0.505 175.633 176.094 0.073 0.000 1.061 38 V CA -0.637 61.793 62.300 0.217 0.000 0.913 38 V CB 1.661 33.534 31.823 0.083 0.000 1.005 38 V HN 0.976 nan 8.190 nan 0.000 0.428 39 C N 2.695 121.969 119.300 -0.043 0.000 2.712 39 C HA 0.876 5.056 4.460 -0.468 0.000 0.308 39 C C 0.562 175.489 174.990 -0.105 0.000 1.201 39 C CA -0.725 58.150 59.018 -0.240 0.000 1.554 39 C CB 1.521 28.864 27.740 -0.661 0.000 2.117 39 C HN 1.048 nan 8.230 nan 0.000 0.480 40 A N 1.819 124.593 122.820 -0.077 0.000 2.316 40 A HA 0.916 4.955 4.320 -0.468 0.000 0.284 40 A C -0.124 177.458 177.584 -0.002 0.000 1.115 40 A CA 0.141 52.169 52.037 -0.015 0.000 0.812 40 A CB 0.586 19.591 19.000 0.008 0.000 1.064 40 A HN 1.622 nan 8.150 nan 0.000 0.489 41 A N 0.499 123.354 122.820 0.057 0.000 2.602 41 A HA 0.691 4.731 4.320 -0.468 0.000 0.290 41 A C -1.467 176.241 177.584 0.208 0.000 1.114 41 A CA -0.462 51.653 52.037 0.130 0.000 0.683 41 A CB 0.734 19.817 19.000 0.138 0.000 1.281 41 A HN 1.331 nan 8.150 nan 0.000 0.416 42 F N 1.406 121.426 119.950 0.117 0.000 2.411 42 F HA 0.460 4.707 4.527 -0.465 0.000 0.352 42 F C -0.095 175.785 175.800 0.133 0.000 1.123 42 F CA -0.432 57.629 58.000 0.103 0.000 1.044 42 F CB 1.185 40.218 39.000 0.055 0.000 1.135 42 F HN 0.540 nan 8.300 nan 0.000 0.461 43 D N 4.328 124.521 120.400 -0.345 0.000 2.402 43 D HA 0.031 4.390 4.640 -0.468 0.000 0.235 43 D C 1.371 177.468 176.300 -0.339 0.000 1.226 43 D CA 0.149 54.017 54.000 -0.221 0.000 0.918 43 D CB 0.989 41.721 40.800 -0.114 0.000 1.043 43 D HN 0.718 nan 8.370 nan 0.000 0.506 44 T N 0.996 115.498 114.554 -0.088 0.000 2.977 44 T HA -0.185 3.885 4.350 -0.468 0.000 0.271 44 T C 1.628 176.306 174.700 -0.037 0.000 1.105 44 T CA 0.916 63.057 62.100 0.069 0.000 1.116 44 T CB 0.050 68.971 68.868 0.088 0.000 0.878 44 T HN 0.350 nan 8.240 nan 0.000 0.509 45 K N 1.172 121.491 120.400 -0.136 0.000 2.103 45 K HA -0.072 3.967 4.320 -0.468 0.000 0.204 45 K C 2.386 178.942 176.600 -0.073 0.000 1.052 45 K CA 1.635 57.859 56.287 -0.105 0.000 0.945 45 K CB -0.102 32.317 32.500 -0.136 0.000 0.722 45 K HN 0.609 nan 8.250 nan 0.000 0.443 46 T N -4.712 109.779 114.554 -0.106 0.000 2.990 46 T HA 0.224 4.293 4.350 -0.468 0.000 0.249 46 T C 1.237 175.882 174.700 -0.091 0.000 1.039 46 T CA 0.534 62.586 62.100 -0.080 0.000 1.036 46 T CB 0.730 69.556 68.868 -0.071 0.000 0.994 46 T HN 0.300 nan 8.240 nan 0.000 0.489 47 G N 1.143 109.822 108.800 -0.203 0.000 2.141 47 G HA2 -0.133 3.547 3.960 -0.468 0.000 0.242 47 G HA3 -0.133 3.547 3.960 -0.468 0.000 0.242 47 G C -0.337 174.351 174.900 -0.353 0.000 0.982 47 G CA 0.131 45.129 45.100 -0.170 0.000 0.662 47 G HN 0.599 nan 8.290 nan 0.000 0.527 48 L N -0.260 120.695 121.223 -0.446 0.000 2.334 48 L HA 0.752 4.812 4.340 -0.468 0.000 0.270 48 L C 0.915 177.563 176.870 -0.370 0.000 1.018 48 L CA -1.052 53.630 54.840 -0.263 0.000 0.811 48 L CB 1.097 43.125 42.059 -0.051 0.000 1.271 48 L HN 0.143 nan 8.230 nan 0.000 0.443 49 R N 0.459 120.892 120.500 -0.112 0.000 2.410 49 R HA 0.700 4.759 4.340 -0.468 0.000 0.288 49 R C -0.742 175.570 176.300 0.019 0.000 1.051 49 R CA -0.497 55.596 56.100 -0.012 0.000 1.021 49 R CB 1.327 31.681 30.300 0.090 0.000 1.032 49 R HN 0.565 nan 8.270 nan 0.000 0.481 50 V N -1.329 118.603 119.914 0.031 0.000 3.141 50 V HA 0.907 4.746 4.120 -0.468 0.000 0.312 50 V C -0.801 175.305 176.094 0.019 0.000 1.157 50 V CA -1.255 61.059 62.300 0.023 0.000 1.041 50 V CB 2.031 33.862 31.823 0.012 0.000 1.071 50 V HN 0.802 nan 8.190 nan 0.000 0.441 51 A N 1.504 124.328 122.820 0.006 0.000 2.288 51 A HA 0.846 4.885 4.320 -0.468 0.000 0.320 51 A C -0.658 176.918 177.584 -0.012 0.000 1.217 51 A CA -0.636 51.404 52.037 0.006 0.000 0.840 51 A CB 1.278 20.289 19.000 0.018 0.000 1.179 51 A HN 1.357 nan 8.150 nan 0.000 0.504 52 V N 2.941 122.869 119.914 0.023 0.000 2.409 52 V HA 0.418 4.257 4.120 -0.468 0.000 0.291 52 V C 0.050 176.283 176.094 0.233 0.000 1.020 52 V CA -0.594 61.757 62.300 0.086 0.000 0.848 52 V CB 1.404 33.312 31.823 0.142 0.000 0.990 52 V HN 0.909 nan 8.190 nan 0.000 0.430 53 K N 4.376 124.838 120.400 0.102 0.000 2.265 53 K HA 0.462 4.501 4.320 -0.468 0.000 0.267 53 K C -0.386 176.118 176.600 -0.159 0.000 0.994 53 K CA -0.671 55.644 56.287 0.046 0.000 0.860 53 K CB 1.160 33.621 32.500 -0.064 0.000 1.099 53 K HN 0.632 nan 8.250 nan 0.000 0.448 54 K N 6.457 126.638 120.400 -0.364 0.000 2.253 54 K HA 0.209 4.248 4.320 -0.468 0.000 0.277 54 K C -0.492 175.732 176.600 -0.628 0.000 1.053 54 K CA -0.523 55.221 56.287 -0.905 0.000 0.892 54 K CB 0.527 32.124 32.500 -1.505 0.000 1.102 54 K HN 0.639 nan 8.250 nan 0.000 0.469 55 L N 2.734 123.601 121.223 -0.592 0.000 2.485 55 L HA 0.005 4.064 4.340 -0.468 0.000 0.275 55 L C 0.688 177.295 176.870 -0.438 0.000 1.207 55 L CA 0.037 54.605 54.840 -0.455 0.000 0.855 55 L CB 1.059 42.849 42.059 -0.448 0.000 1.114 55 L HN 0.630 nan 8.230 nan 0.000 0.485 56 S N 4.091 119.589 115.700 -0.336 0.000 2.439 56 S HA 0.231 4.420 4.470 -0.468 0.000 0.282 56 S C 0.426 174.923 174.600 -0.170 0.000 1.170 56 S CA -0.522 57.531 58.200 -0.245 0.000 1.054 56 S CB -0.025 63.077 63.200 -0.163 0.000 0.956 56 S HN 0.644 nan 8.310 nan 0.000 0.490 57 R N 3.154 123.553 120.500 -0.168 0.000 3.225 57 R HA -0.116 3.943 4.340 -0.468 0.000 0.245 57 R C -1.926 174.316 176.300 -0.097 0.000 0.928 57 R CA 0.587 56.623 56.100 -0.107 0.000 0.632 57 R CB -1.510 28.766 30.300 -0.040 0.000 1.038 57 R HN 0.603 nan 8.270 nan 0.000 0.461 58 P HA -0.174 nan 4.420 nan 0.000 0.218 58 P C 0.418 177.257 177.300 -0.769 0.000 1.148 58 P CA 1.518 64.189 63.100 -0.716 0.000 0.822 58 P CB 0.078 31.062 31.700 -1.194 0.000 0.784 59 F N -1.008 118.891 119.950 -0.084 0.000 2.805 59 F HA 0.339 4.582 4.527 -0.473 0.000 0.317 59 F C 1.863 177.627 175.800 -0.060 0.000 1.146 59 F CA -0.341 57.620 58.000 -0.065 0.000 1.265 59 F CB -0.444 38.485 39.000 -0.118 0.000 0.992 59 F HN -0.181 nan 8.300 nan 0.000 0.511 60 Q N 0.415 120.217 119.800 0.003 0.000 2.403 60 Q HA 0.141 4.200 4.340 -0.468 0.000 0.203 60 Q C 0.427 176.369 176.000 -0.096 0.000 0.932 60 Q CA 0.352 56.117 55.803 -0.063 0.000 0.945 60 Q CB 0.426 29.087 28.738 -0.128 0.000 1.045 60 Q HN 0.396 nan 8.270 nan 0.000 0.511 61 S N -2.190 113.472 115.700 -0.064 0.000 2.588 61 S HA 0.346 4.535 4.470 -0.468 0.000 0.269 61 S C 0.397 175.029 174.600 0.054 0.000 1.157 61 S CA -0.808 57.364 58.200 -0.046 0.000 0.824 61 S CB 0.369 63.474 63.200 -0.158 0.000 1.126 61 S HN 0.072 nan 8.310 nan 0.000 0.464 62 I N 1.043 121.658 120.570 0.074 0.000 2.226 62 I HA -0.131 3.759 4.170 -0.468 0.000 0.245 62 I C 1.933 178.076 176.117 0.043 0.000 1.100 62 I CA 0.999 62.377 61.300 0.130 0.000 1.374 62 I CB -0.245 37.852 38.000 0.161 0.000 1.057 62 I HN 0.624 nan 8.210 nan 0.000 0.413 63 I N 0.352 120.944 120.570 0.036 0.000 2.163 63 I HA -0.338 3.551 4.170 -0.468 0.000 0.243 63 I C 2.538 178.670 176.117 0.026 0.000 1.085 63 I CA 1.957 63.267 61.300 0.017 0.000 1.347 63 I CB -1.402 36.627 38.000 0.050 0.000 1.044 63 I HN 0.383 nan 8.210 nan 0.000 0.408 64 H N 0.195 119.201 119.070 -0.106 0.000 2.353 64 H HA -0.100 4.176 4.556 -0.466 0.000 0.300 64 H C 2.230 177.457 175.328 -0.168 0.000 1.090 64 H CA 1.232 57.190 56.048 -0.149 0.000 1.327 64 H CB 0.323 29.992 29.762 -0.156 0.000 1.383 64 H HN 0.325 nan 8.280 nan 0.000 0.508 65 A N 1.323 124.176 122.820 0.055 0.000 1.877 65 A HA -0.205 3.834 4.320 -0.468 0.000 0.216 65 A C 2.265 179.782 177.584 -0.113 0.000 1.186 65 A CA 1.747 53.864 52.037 0.133 0.000 0.620 65 A CB -0.416 18.797 19.000 0.354 0.000 0.822 65 A HN 0.295 nan 8.150 nan 0.000 0.443 66 K N -0.555 119.559 120.400 -0.477 0.000 2.097 66 K HA -0.108 3.931 4.320 -0.468 0.000 0.205 66 K C 2.262 178.654 176.600 -0.347 0.000 1.050 66 K CA 1.176 56.950 56.287 -0.854 0.000 0.938 66 K CB -0.137 31.761 32.500 -1.004 0.000 0.718 66 K HN 0.443 nan 8.250 nan 0.000 0.442 67 R N -0.344 120.019 120.500 -0.229 0.000 2.092 67 R HA -0.068 3.991 4.340 -0.468 0.000 0.231 67 R C 2.252 178.446 176.300 -0.177 0.000 1.119 67 R CA 1.731 57.724 56.100 -0.179 0.000 0.970 67 R CB -0.337 29.833 30.300 -0.217 0.000 0.864 67 R HN 0.214 nan 8.270 nan 0.000 0.440 68 T N 0.366 114.815 114.554 -0.176 0.000 2.708 68 T HA -0.207 3.862 4.350 -0.468 0.000 0.266 68 T C 1.448 176.125 174.700 -0.038 0.000 1.037 68 T CA 1.430 63.439 62.100 -0.151 0.000 1.146 68 T CB -0.425 68.311 68.868 -0.220 0.000 0.865 68 T HN 0.277 nan 8.240 nan 0.000 0.435 69 Y N 2.250 122.482 120.300 -0.113 0.000 2.145 69 Y HA -0.124 4.166 4.550 -0.433 0.000 0.286 69 Y C 2.691 178.430 175.900 -0.269 0.000 1.145 69 Y CA 1.544 59.565 58.100 -0.132 0.000 1.148 69 Y CB -0.334 38.048 38.460 -0.130 0.000 0.981 69 Y HN -0.008 nan 8.280 nan 0.000 0.507 70 R N 0.467 120.796 120.500 -0.286 0.000 2.094 70 R HA -0.268 3.791 4.340 -0.468 0.000 0.239 70 R C 2.364 178.570 176.300 -0.157 0.000 1.137 70 R CA 2.230 58.219 56.100 -0.185 0.000 0.943 70 R CB -0.549 29.801 30.300 0.083 0.000 0.850 70 R HN 0.574 nan 8.270 nan 0.000 0.433 71 E N -0.030 120.069 120.200 -0.168 0.000 2.077 71 E HA -0.216 3.853 4.350 -0.468 0.000 0.193 71 E C 2.017 178.513 176.600 -0.174 0.000 0.989 71 E CA 1.225 57.512 56.400 -0.189 0.000 0.800 71 E CB -0.100 29.474 29.700 -0.210 0.000 0.746 71 E HN 0.299 nan 8.360 nan 0.000 0.452 72 L N 1.237 122.356 121.223 -0.175 0.000 2.046 72 L HA -0.136 3.923 4.340 -0.468 0.000 0.208 72 L C 2.254 179.052 176.870 -0.121 0.000 1.077 72 L CA 1.612 56.371 54.840 -0.135 0.000 0.747 72 L CB -0.395 41.610 42.059 -0.090 0.000 0.896 72 L HN 0.039 nan 8.230 nan 0.000 0.432 73 R N -0.486 119.868 120.500 -0.244 0.000 2.081 73 R HA -0.110 3.950 4.340 -0.468 0.000 0.235 73 R C 2.301 178.652 176.300 0.085 0.000 1.131 73 R CA 1.629 57.650 56.100 -0.133 0.000 0.960 73 R CB -1.008 29.093 30.300 -0.333 0.000 0.856 73 R HN 0.407 nan 8.270 nan 0.000 0.436 74 L N 0.549 121.801 121.223 0.049 0.000 1.994 74 L HA -0.180 3.879 4.340 -0.468 0.000 0.208 74 L C 2.540 179.474 176.870 0.106 0.000 1.071 74 L CA 1.244 56.110 54.840 0.044 0.000 0.745 74 L CB -0.492 41.563 42.059 -0.008 0.000 0.892 74 L HN 0.121 nan 8.230 nan 0.000 0.431 75 L N -0.568 120.682 121.223 0.045 0.000 2.131 75 L HA -0.236 3.823 4.340 -0.468 0.000 0.210 75 L C 2.546 179.506 176.870 0.150 0.000 1.092 75 L CA 1.324 56.220 54.840 0.093 0.000 0.759 75 L CB -0.412 41.643 42.059 -0.007 0.000 0.903 75 L HN 0.229 nan 8.230 nan 0.000 0.435 76 K N -1.369 119.122 120.400 0.151 0.000 2.217 76 K HA -0.172 3.868 4.320 -0.468 0.000 0.202 76 K C 1.951 178.675 176.600 0.206 0.000 1.051 76 K CA 0.957 57.372 56.287 0.214 0.000 0.952 76 K CB -0.017 32.612 32.500 0.216 0.000 0.736 76 K HN 0.300 nan 8.250 nan 0.000 0.453 77 H N -0.334 118.794 119.070 0.097 0.000 2.399 77 H HA 0.135 5.191 4.556 0.834 0.000 0.300 77 H C 0.086 175.468 175.328 0.091 0.000 1.048 77 H CA 0.446 56.536 56.048 0.071 0.000 1.370 77 H CB 0.386 30.122 29.762 -0.042 0.000 1.428 77 H HN -0.118 nan 8.280 nan 0.000 0.534 78 M N 2.157 121.866 119.600 0.181 0.000 2.251 78 M HA 0.129 4.328 4.480 -0.468 0.000 0.346 78 M C -0.762 175.608 176.300 0.116 0.000 1.499 78 M CA 0.588 56.030 55.300 0.236 0.000 1.128 78 M CB 0.067 32.812 32.600 0.241 0.000 1.809 78 M HN 0.173 nan 8.290 nan 0.000 0.464 79 K N 3.103 123.535 120.400 0.053 0.000 2.575 79 K HA 0.395 4.434 4.320 -0.468 0.000 0.236 79 K C -0.855 175.575 176.600 -0.283 0.000 0.976 79 K CA -0.409 55.836 56.287 -0.070 0.000 0.985 79 K CB 1.520 34.001 32.500 -0.032 0.000 1.198 79 K HN 0.566 nan 8.250 nan 0.000 0.464 80 H N 1.350 120.133 119.070 -0.478 0.000 3.038 80 H HA 0.112 4.386 4.556 -0.471 0.000 0.362 80 H C -0.116 175.011 175.328 -0.335 0.000 1.167 80 H CA -0.351 55.329 56.048 -0.613 0.000 1.197 80 H CB 1.698 30.718 29.762 -1.236 0.000 1.840 80 H HN 0.536 nan 8.280 nan 0.000 0.540 81 E N 1.979 121.813 120.200 -0.610 0.000 2.209 81 E HA -0.169 3.901 4.350 -0.468 0.000 0.196 81 E C 0.292 176.807 176.600 -0.142 0.000 0.993 81 E CA 1.476 57.682 56.400 -0.323 0.000 0.819 81 E CB 0.139 29.633 29.700 -0.343 0.000 0.745 81 E HN 0.498 nan 8.360 nan 0.000 0.477 82 N N -0.362 118.369 118.700 0.052 0.000 2.238 82 N HA 0.097 4.557 4.740 -0.468 0.000 0.222 82 N C -1.314 174.190 175.510 -0.010 0.000 1.133 82 N CA -0.199 52.870 53.050 0.031 0.000 0.854 82 N CB 1.384 39.878 38.487 0.012 0.000 1.041 82 N HN -0.160 nan 8.380 nan 0.000 0.510 83 V N 1.371 121.278 119.914 -0.011 0.000 2.531 83 V HA 0.298 4.137 4.120 -0.468 0.000 0.301 83 V C -0.040 176.079 176.094 0.042 0.000 1.034 83 V CA -1.112 61.141 62.300 -0.078 0.000 0.865 83 V CB 1.935 33.597 31.823 -0.268 0.000 0.995 83 V HN 0.081 nan 8.190 nan 0.000 0.424 84 I N 4.033 124.691 120.570 0.147 0.000 2.845 84 I HA 0.383 4.273 4.170 -0.468 0.000 0.296 84 I C 0.909 177.131 176.117 0.175 0.000 1.216 84 I CA 1.147 62.544 61.300 0.161 0.000 1.438 84 I CB 0.577 38.676 38.000 0.166 0.000 1.342 84 I HN 0.743 nan 8.210 nan 0.000 0.577 85 G N 6.870 115.758 108.800 0.148 0.000 2.420 85 G HA2 0.520 4.199 3.960 -0.468 0.000 0.331 85 G HA3 0.520 4.199 3.960 -0.468 0.000 0.331 85 G C -1.386 173.585 174.900 0.118 0.000 1.168 85 G CA -0.807 44.377 45.100 0.140 0.000 0.936 85 G HN 0.619 nan 8.290 nan 0.000 0.479 86 L N 1.893 123.193 121.223 0.128 0.000 2.313 86 L HA 0.375 4.434 4.340 -0.468 0.000 0.282 86 L C 0.927 177.900 176.870 0.172 0.000 1.092 86 L CA -0.139 54.758 54.840 0.095 0.000 0.831 86 L CB 0.786 42.900 42.059 0.092 0.000 1.159 86 L HN 0.543 nan 8.230 nan 0.000 0.442 87 L N 2.748 124.018 121.223 0.080 0.000 2.298 87 L HA 0.288 4.347 4.340 -0.468 0.000 0.209 87 L C -0.050 176.967 176.870 0.245 0.000 1.084 87 L CA 0.329 55.239 54.840 0.116 0.000 0.816 87 L CB 0.093 42.121 42.059 -0.052 0.000 0.967 87 L HN 0.646 nan 8.230 nan 0.000 0.460 88 D N -1.765 118.660 120.400 0.042 0.000 2.648 88 D HA 0.390 4.749 4.640 -0.468 0.000 0.244 88 D C -1.671 174.419 176.300 -0.350 0.000 1.244 88 D CA -0.182 53.798 54.000 -0.033 0.000 0.772 88 D CB 2.760 43.722 40.800 0.270 0.000 1.379 88 D HN -0.280 nan 8.370 nan 0.000 0.428 89 V N 3.160 122.820 119.914 -0.424 0.000 2.777 89 V HA 0.877 4.717 4.120 -0.468 0.000 0.306 89 V C -1.691 174.403 176.094 0.001 0.000 1.112 89 V CA -0.467 61.632 62.300 -0.335 0.000 0.917 89 V CB 1.098 32.638 31.823 -0.472 0.000 1.018 89 V HN 0.533 nan 8.190 nan 0.000 0.426 90 F N 2.741 122.746 119.950 0.091 0.000 2.685 90 F HA 0.935 5.183 4.527 -0.466 0.000 0.315 90 F C -0.712 175.303 175.800 0.359 0.000 1.126 90 F CA -0.595 57.531 58.000 0.211 0.000 0.950 90 F CB 1.777 40.911 39.000 0.224 0.000 1.360 90 F HN 0.576 nan 8.300 nan 0.000 0.469 91 T N 0.577 115.550 114.554 0.698 0.000 2.916 91 T HA 0.528 4.597 4.350 -0.468 0.000 0.305 91 T C -2.517 172.431 174.700 0.414 0.000 1.119 91 T CA -1.780 60.698 62.100 0.629 0.000 1.008 91 T CB 1.972 71.226 68.868 0.644 0.000 1.129 91 T HN 0.491 nan 8.240 nan 0.000 0.480 92 P HA 0.233 nan 4.420 nan 0.000 0.229 92 P C 0.300 177.446 177.300 -0.256 0.000 1.160 92 P CA 0.086 62.868 63.100 -0.530 0.000 0.777 92 P CB -0.202 31.327 31.700 -0.285 0.000 0.814 93 A N 0.810 123.666 122.820 0.059 0.000 2.498 93 A HA 0.064 4.103 4.320 -0.468 0.000 0.239 93 A C 1.364 178.994 177.584 0.076 0.000 1.068 93 A CA 0.152 52.252 52.037 0.106 0.000 0.766 93 A CB 0.154 19.322 19.000 0.280 0.000 1.003 93 A HN -0.064 nan 8.150 nan 0.000 0.497 94 R N 0.313 120.836 120.500 0.039 0.000 2.312 94 R HA 0.105 4.164 4.340 -0.468 0.000 0.205 94 R C 0.207 176.555 176.300 0.080 0.000 0.904 94 R CA 1.073 57.203 56.100 0.050 0.000 1.052 94 R CB -0.253 30.057 30.300 0.016 0.000 1.014 94 R HN 0.948 nan 8.270 nan 0.000 0.503 95 S N -1.805 113.918 115.700 0.039 0.000 2.643 95 S HA 0.150 4.339 4.470 -0.468 0.000 0.270 95 S C 0.407 174.785 174.600 -0.370 0.000 1.166 95 S CA -0.848 57.322 58.200 -0.050 0.000 0.815 95 S CB 0.816 63.988 63.200 -0.046 0.000 1.139 95 S HN -0.049 nan 8.310 nan 0.000 0.472 96 L N 1.228 122.072 121.223 -0.632 0.000 2.083 96 L HA 0.152 4.211 4.340 -0.468 0.000 0.209 96 L C 2.116 178.793 176.870 -0.321 0.000 1.083 96 L CA 2.166 56.506 54.840 -0.834 0.000 0.752 96 L CB -1.256 40.451 42.059 -0.586 0.000 0.899 96 L HN 0.842 nan 8.230 nan 0.000 0.433 97 E N -0.169 119.915 120.200 -0.193 0.000 2.209 97 E HA -0.214 3.855 4.350 -0.468 0.000 0.196 97 E C 1.955 178.516 176.600 -0.064 0.000 0.993 97 E CA 1.291 57.628 56.400 -0.104 0.000 0.819 97 E CB -0.160 29.497 29.700 -0.072 0.000 0.745 97 E HN 0.638 nan 8.360 nan 0.000 0.477 98 E N -0.718 119.453 120.200 -0.049 0.000 2.481 98 E HA 0.002 4.071 4.350 -0.468 0.000 0.198 98 E C -0.448 176.203 176.600 0.084 0.000 1.027 98 E CA -0.368 56.036 56.400 0.007 0.000 0.900 98 E CB 0.198 29.903 29.700 0.009 0.000 0.993 98 E HN 0.091 nan 8.360 nan 0.000 0.482 99 F N 1.576 121.441 119.950 -0.142 0.000 2.487 99 F HA 0.151 4.395 4.527 -0.472 0.000 0.364 99 F C 0.137 175.958 175.800 0.036 0.000 1.126 99 F CA 0.470 58.428 58.000 -0.070 0.000 1.135 99 F CB 0.067 38.921 39.000 -0.242 0.000 1.127 99 F HN -0.069 nan 8.300 nan 0.000 0.559 100 N N 2.240 120.908 118.700 -0.053 0.000 2.129 100 N HA 0.089 4.548 4.740 -0.468 0.000 0.222 100 N C -1.297 174.144 175.510 -0.114 0.000 1.303 100 N CA -0.252 52.769 53.050 -0.049 0.000 0.897 100 N CB 0.556 39.039 38.487 -0.006 0.000 1.093 100 N HN 0.375 nan 8.380 nan 0.000 0.501 101 D N 0.469 120.809 120.400 -0.100 0.000 2.671 101 D HA 0.420 4.779 4.640 -0.468 0.000 0.232 101 D C -1.050 175.227 176.300 -0.038 0.000 1.114 101 D CA -0.306 53.603 54.000 -0.152 0.000 0.858 101 D CB 3.278 44.039 40.800 -0.065 0.000 1.544 101 D HN -0.301 nan 8.370 nan 0.000 0.471 102 V N 2.175 121.934 119.914 -0.258 0.000 2.638 102 V HA 0.391 4.230 4.120 -0.468 0.000 0.306 102 V C -1.293 174.542 176.094 -0.431 0.000 1.052 102 V CA -0.713 61.518 62.300 -0.115 0.000 0.885 102 V CB 1.543 33.309 31.823 -0.096 0.000 0.999 102 V HN 0.417 nan 8.190 nan 0.000 0.424 103 Y N 4.403 124.439 120.300 -0.440 0.000 2.409 103 Y HA 0.751 5.019 4.550 -0.470 0.000 0.343 103 Y C -0.159 175.350 175.900 -0.651 0.000 0.973 103 Y CA -0.841 56.851 58.100 -0.680 0.000 1.064 103 Y CB 1.898 39.590 38.460 -1.279 0.000 1.207 103 Y HN 0.414 nan 8.280 nan 0.000 0.452 104 L N 3.719 124.756 121.223 -0.309 0.000 2.365 104 L HA 0.801 4.860 4.340 -0.468 0.000 0.273 104 L C -1.062 175.695 176.870 -0.188 0.000 1.000 104 L CA -1.133 53.554 54.840 -0.255 0.000 0.819 104 L CB 1.869 43.804 42.059 -0.206 0.000 1.284 104 L HN 0.297 nan 8.230 nan 0.000 0.418 105 V N 0.966 120.779 119.914 -0.168 0.000 2.540 105 V HA 0.706 4.546 4.120 -0.468 0.000 0.302 105 V C 0.080 176.126 176.094 -0.080 0.000 1.035 105 V CA -0.409 61.818 62.300 -0.123 0.000 0.873 105 V CB 2.017 33.761 31.823 -0.131 0.000 0.992 105 V HN 0.940 nan 8.190 nan 0.000 0.428 106 T N 0.197 114.717 114.554 -0.058 0.000 2.864 106 T HA 0.607 4.676 4.350 -0.468 0.000 0.289 106 T C -0.386 174.296 174.700 -0.029 0.000 1.082 106 T CA -0.787 61.294 62.100 -0.031 0.000 1.009 106 T CB 1.206 70.088 68.868 0.023 0.000 1.234 106 T HN 0.593 nan 8.240 nan 0.000 0.526 107 H N -0.394 118.692 119.070 0.027 0.000 2.852 107 H HA 0.439 4.713 4.556 -0.470 0.000 0.362 107 H C -0.160 175.177 175.328 0.015 0.000 1.122 107 H CA -0.160 55.900 56.048 0.020 0.000 1.419 107 H CB 0.456 30.228 29.762 0.017 0.000 1.401 107 H HN 0.455 nan 8.280 nan 0.000 0.609 108 L N 3.160 124.473 121.223 0.150 0.000 2.289 108 L HA 0.226 4.285 4.340 -0.468 0.000 0.285 108 L C -0.692 176.227 176.870 0.082 0.000 1.049 108 L CA -0.269 54.625 54.840 0.089 0.000 0.804 108 L CB 0.584 42.684 42.059 0.068 0.000 1.195 108 L HN 0.577 nan 8.230 nan 0.000 0.428 109 M N 2.517 122.151 119.600 0.057 0.000 2.531 109 M HA 0.394 4.593 4.480 -0.468 0.000 0.262 109 M C 1.239 177.559 176.300 0.033 0.000 1.168 109 M CA -0.040 55.282 55.300 0.037 0.000 0.926 109 M CB 0.455 33.071 32.600 0.027 0.000 1.445 109 M HN 0.680 nan 8.290 nan 0.000 0.531 110 G N -0.146 108.669 108.800 0.026 0.000 2.441 110 G HA2 0.432 4.111 3.960 -0.468 0.000 0.212 110 G HA3 0.432 4.111 3.960 -0.468 0.000 0.212 110 G C 0.103 175.020 174.900 0.028 0.000 1.164 110 G CA 0.752 45.870 45.100 0.029 0.000 0.811 110 G HN 0.837 nan 8.290 nan 0.000 0.535 111 A N -0.150 122.685 122.820 0.024 0.000 2.601 111 A HA 0.562 4.602 4.320 -0.468 0.000 0.291 111 A C -1.782 175.810 177.584 0.013 0.000 1.075 111 A CA -0.223 51.827 52.037 0.021 0.000 0.671 111 A CB 0.942 19.958 19.000 0.027 0.000 1.277 111 A HN 0.240 nan 8.150 nan 0.000 0.417 112 D N -0.131 120.273 120.400 0.007 0.000 2.387 112 D HA 0.469 4.828 4.640 -0.468 0.000 0.255 112 D C 0.793 177.087 176.300 -0.010 0.000 1.081 112 D CA -0.681 53.316 54.000 -0.006 0.000 0.994 112 D CB 0.403 41.197 40.800 -0.011 0.000 1.127 112 D HN 0.154 nan 8.370 nan 0.000 0.513 113 L N 0.608 121.813 121.223 -0.030 0.000 2.275 113 L HA -0.065 3.995 4.340 -0.468 0.000 0.215 113 L C 1.599 178.458 176.870 -0.018 0.000 1.119 113 L CA 1.250 56.069 54.840 -0.035 0.000 0.790 113 L CB -1.603 40.418 42.059 -0.062 0.000 0.919 113 L HN 0.545 nan 8.230 nan 0.000 0.443 114 N N 0.040 118.735 118.700 -0.008 0.000 2.084 114 N HA -0.193 4.266 4.740 -0.468 0.000 0.190 114 N C 1.547 177.072 175.510 0.025 0.000 1.030 114 N CA 1.337 54.401 53.050 0.023 0.000 0.849 114 N CB 0.027 38.534 38.487 0.033 0.000 1.012 114 N HN 0.326 nan 8.380 nan 0.000 0.423 115 N N 0.483 119.194 118.700 0.018 0.000 2.120 115 N HA -0.073 4.387 4.740 -0.468 0.000 0.188 115 N C 1.452 176.975 175.510 0.021 0.000 1.024 115 N CA 0.815 53.878 53.050 0.022 0.000 0.852 115 N CB -0.033 38.467 38.487 0.021 0.000 1.003 115 N HN 0.157 nan 8.380 nan 0.000 0.424 116 I N 0.106 120.684 120.570 0.014 0.000 2.127 116 I HA -0.178 3.711 4.170 -0.468 0.000 0.241 116 I C 2.315 178.432 176.117 0.000 0.000 1.075 116 I CA 1.018 62.325 61.300 0.012 0.000 1.334 116 I CB -1.362 36.639 38.000 0.000 0.000 1.040 116 I HN 0.069 nan 8.210 nan 0.000 0.405 117 V N 1.393 121.302 119.914 -0.008 0.000 2.626 117 V HA -0.240 3.599 4.120 -0.468 0.000 0.252 117 V C 2.540 178.640 176.094 0.010 0.000 1.067 117 V CA 2.149 64.445 62.300 -0.007 0.000 1.081 117 V CB -0.547 31.274 31.823 -0.003 0.000 0.686 117 V HN 0.498 nan 8.190 nan 0.000 0.468 118 K N -1.143 119.269 120.400 0.020 0.000 2.296 118 K HA -0.075 3.965 4.320 -0.468 0.000 0.200 118 K C 1.734 178.348 176.600 0.023 0.000 1.048 118 K CA 1.744 58.046 56.287 0.026 0.000 0.966 118 K CB -0.248 32.272 32.500 0.034 0.000 0.754 118 K HN 0.623 nan 8.250 nan 0.000 0.466 119 C N 0.664 119.978 119.300 0.023 0.000 2.865 119 C HA 0.165 4.344 4.460 -0.468 0.000 0.280 119 C C 1.789 176.796 174.990 0.028 0.000 1.255 119 C CA -0.150 58.883 59.018 0.026 0.000 1.705 119 C CB -0.219 27.538 27.740 0.030 0.000 2.080 119 C HN 0.665 nan 8.230 nan 0.000 0.591 120 Q N -0.413 119.403 119.800 0.027 0.000 1.843 120 Q HA 0.485 4.544 4.340 -0.468 0.000 0.158 120 Q C -0.866 175.149 176.000 0.025 0.000 0.469 120 Q CA -0.031 55.792 55.803 0.033 0.000 0.656 120 Q CB 0.531 29.302 28.738 0.055 0.000 1.214 120 Q HN -0.045 nan 8.270 nan 0.000 0.292 121 K N 0.031 120.445 120.400 0.023 0.000 3.002 121 K HA 0.307 4.346 4.320 -0.468 0.000 0.357 121 K C -2.346 174.270 176.600 0.027 0.000 1.293 121 K CA 0.017 56.315 56.287 0.018 0.000 1.032 121 K CB 0.521 33.038 32.500 0.027 0.000 1.294 121 K HN 0.381 nan 8.250 nan 0.000 0.432 122 L N 2.572 123.793 121.223 -0.004 0.000 2.317 122 L HA 0.586 4.645 4.340 -0.468 0.000 0.281 122 L C 1.005 177.911 176.870 0.061 0.000 1.024 122 L CA -0.435 54.398 54.840 -0.012 0.000 0.810 122 L CB 1.598 43.534 42.059 -0.205 0.000 1.240 122 L HN 0.785 nan 8.230 nan 0.000 0.427 123 T N -2.568 112.072 114.554 0.143 0.000 2.788 123 T HA 0.111 4.180 4.350 -0.468 0.000 0.287 123 T C 0.799 175.587 174.700 0.146 0.000 1.007 123 T CA -0.377 61.802 62.100 0.131 0.000 1.005 123 T CB 0.833 69.781 68.868 0.133 0.000 1.012 123 T HN 0.669 nan 8.240 nan 0.000 0.530 124 D N -0.016 120.462 120.400 0.129 0.000 2.117 124 D HA -0.162 4.197 4.640 -0.468 0.000 0.197 124 D C 1.675 178.076 176.300 0.168 0.000 0.987 124 D CA 1.590 55.684 54.000 0.157 0.000 0.829 124 D CB -0.352 40.538 40.800 0.151 0.000 0.961 124 D HN 0.803 nan 8.370 nan 0.000 0.460 125 D N -1.529 118.961 120.400 0.150 0.000 2.144 125 D HA -0.206 4.153 4.640 -0.468 0.000 0.199 125 D C 1.930 178.380 176.300 0.250 0.000 0.984 125 D CA 1.247 55.347 54.000 0.168 0.000 0.834 125 D CB -0.213 40.660 40.800 0.123 0.000 0.955 125 D HN 0.466 nan 8.370 nan 0.000 0.465 126 H N -1.089 118.056 119.070 0.125 0.000 2.321 126 H HA -0.089 4.186 4.556 -0.469 0.000 0.300 126 H C 2.015 177.424 175.328 0.136 0.000 1.087 126 H CA 1.330 57.459 56.048 0.135 0.000 1.319 126 H CB 0.200 30.021 29.762 0.098 0.000 1.379 126 H HN 0.046 nan 8.280 nan 0.000 0.501 127 V N 0.976 121.023 119.914 0.223 0.000 2.295 127 V HA -0.285 3.554 4.120 -0.468 0.000 0.246 127 V C 2.379 178.611 176.094 0.230 0.000 1.049 127 V CA 1.987 64.383 62.300 0.159 0.000 1.024 127 V CB -0.634 31.283 31.823 0.156 0.000 0.648 127 V HN 0.516 nan 8.190 nan 0.000 0.447 128 Q N -1.122 118.798 119.800 0.200 0.000 2.045 128 Q HA -0.266 3.793 4.340 -0.468 0.000 0.206 128 Q C 2.212 178.324 176.000 0.188 0.000 0.991 128 Q CA 2.332 58.205 55.803 0.117 0.000 0.851 128 Q CB -0.326 28.391 28.738 -0.034 0.000 0.911 128 Q HN 0.612 nan 8.270 nan 0.000 0.418 129 F N 0.926 120.774 119.950 -0.171 0.000 2.134 129 F HA -0.149 4.098 4.527 -0.466 0.000 0.299 129 F C 1.785 177.509 175.800 -0.126 0.000 1.097 129 F CA 1.123 58.857 58.000 -0.443 0.000 1.264 129 F CB -0.314 38.462 39.000 -0.374 0.000 1.001 129 F HN -0.004 nan 8.300 nan 0.000 0.479 130 L N -0.489 120.718 121.223 -0.028 0.000 1.994 130 L HA -0.255 3.804 4.340 -0.468 0.000 0.208 130 L C 2.461 179.262 176.870 -0.115 0.000 1.071 130 L CA 0.851 55.615 54.840 -0.126 0.000 0.745 130 L CB -0.735 41.309 42.059 -0.025 0.000 0.892 130 L HN 0.057 nan 8.230 nan 0.000 0.431 131 I N -0.912 119.679 120.570 0.034 0.000 2.286 131 I HA -0.317 3.572 4.170 -0.468 0.000 0.248 131 I C 2.522 178.554 176.117 -0.142 0.000 1.115 131 I CA 1.574 62.910 61.300 0.059 0.000 1.392 131 I CB -1.256 36.930 38.000 0.310 0.000 1.065 131 I HN 0.272 nan 8.210 nan 0.000 0.418 132 Y N 2.254 122.354 120.300 -0.333 0.000 2.128 132 Y HA -0.284 3.987 4.550 -0.464 0.000 0.284 132 Y C 2.740 178.394 175.900 -0.410 0.000 1.154 132 Y CA 1.931 59.650 58.100 -0.636 0.000 1.149 132 Y CB -0.398 37.798 38.460 -0.440 0.000 0.976 132 Y HN 0.232 nan 8.280 nan 0.000 0.505 133 Q N -0.131 119.410 119.800 -0.433 0.000 2.084 133 Q HA -0.169 3.890 4.340 -0.468 0.000 0.202 133 Q C 2.360 178.144 176.000 -0.359 0.000 0.978 133 Q CA 2.036 57.574 55.803 -0.442 0.000 0.844 133 Q CB -0.201 28.258 28.738 -0.465 0.000 0.898 133 Q HN 0.570 nan 8.270 nan 0.000 0.426 134 I N 0.568 120.961 120.570 -0.296 0.000 2.179 134 I HA -0.309 3.581 4.170 -0.468 0.000 0.242 134 I C 2.157 178.113 176.117 -0.270 0.000 1.088 134 I CA 1.161 62.322 61.300 -0.231 0.000 1.357 134 I CB -0.255 37.646 38.000 -0.165 0.000 1.051 134 I HN 0.198 nan 8.210 nan 0.000 0.409 135 L N 0.100 121.130 121.223 -0.321 0.000 2.083 135 L HA -0.206 3.854 4.340 -0.468 0.000 0.209 135 L C 2.757 179.414 176.870 -0.356 0.000 1.083 135 L CA 1.219 55.869 54.840 -0.316 0.000 0.752 135 L CB -0.553 41.299 42.059 -0.345 0.000 0.899 135 L HN 0.204 nan 8.230 nan 0.000 0.433 136 R N 0.156 120.371 120.500 -0.473 0.000 2.081 136 R HA -0.141 3.918 4.340 -0.468 0.000 0.235 136 R C 2.281 178.400 176.300 -0.302 0.000 1.131 136 R CA 1.516 57.394 56.100 -0.370 0.000 0.960 136 R CB -0.468 29.566 30.300 -0.444 0.000 0.856 136 R HN 0.389 nan 8.270 nan 0.000 0.436 137 G N 0.708 109.314 108.800 -0.323 0.000 2.402 137 G HA2 -0.214 3.465 3.960 -0.468 0.000 0.216 137 G HA3 -0.214 3.465 3.960 -0.468 0.000 0.216 137 G C 1.446 176.096 174.900 -0.417 0.000 1.162 137 G CA 0.496 45.325 45.100 -0.453 0.000 0.777 137 G HN 0.220 nan 8.290 nan 0.000 0.539 138 L N 0.191 121.191 121.223 -0.371 0.000 2.083 138 L HA -0.056 4.003 4.340 -0.468 0.000 0.209 138 L C 2.824 179.384 176.870 -0.516 0.000 1.083 138 L CA 1.471 56.006 54.840 -0.508 0.000 0.752 138 L CB -0.332 41.430 42.059 -0.495 0.000 0.899 138 L HN 0.243 nan 8.230 nan 0.000 0.433 139 K N -0.205 120.015 120.400 -0.299 0.000 2.032 139 K HA -0.282 3.757 4.320 -0.468 0.000 0.209 139 K C 2.297 178.830 176.600 -0.111 0.000 1.048 139 K CA 1.903 58.106 56.287 -0.139 0.000 0.927 139 K CB -0.325 32.132 32.500 -0.072 0.000 0.712 139 K HN 0.171 nan 8.250 nan 0.000 0.441 140 Y N 1.339 121.441 120.300 -0.329 0.000 2.114 140 Y HA -0.207 4.058 4.550 -0.476 0.000 0.284 140 Y C 1.945 177.703 175.900 -0.237 0.000 1.143 140 Y CA 1.917 59.827 58.100 -0.317 0.000 1.135 140 Y CB -0.204 37.862 38.460 -0.657 0.000 0.980 140 Y HN 0.013 nan 8.280 nan 0.000 0.499 141 I N -0.371 120.080 120.570 -0.198 0.000 2.163 141 I HA -0.395 3.494 4.170 -0.468 0.000 0.243 141 I C 2.301 178.393 176.117 -0.041 0.000 1.085 141 I CA 1.965 63.145 61.300 -0.199 0.000 1.347 141 I CB -0.660 37.191 38.000 -0.249 0.000 1.044 141 I HN 0.362 nan 8.210 nan 0.000 0.408 142 H N -0.141 118.875 119.070 -0.091 0.000 2.421 142 H HA -0.146 4.126 4.556 -0.474 0.000 0.298 142 H C 2.488 177.781 175.328 -0.057 0.000 1.087 142 H CA 1.253 57.277 56.048 -0.039 0.000 1.330 142 H CB 0.021 29.776 29.762 -0.012 0.000 1.388 142 H HN 0.404 nan 8.280 nan 0.000 0.526 143 S N 0.505 116.213 115.700 0.014 0.000 2.474 143 S HA -0.018 4.172 4.470 -0.468 0.000 0.235 143 S C 1.933 176.499 174.600 -0.058 0.000 0.997 143 S CA 0.590 58.767 58.200 -0.038 0.000 0.949 143 S CB 0.095 63.242 63.200 -0.089 0.000 0.766 143 S HN 0.404 nan 8.310 nan 0.000 0.517 144 A N 0.756 123.525 122.820 -0.084 0.000 2.379 144 A HA 0.368 4.407 4.320 -0.468 0.000 0.236 144 A C 0.700 178.333 177.584 0.082 0.000 1.272 144 A CA 0.401 52.429 52.037 -0.015 0.000 0.886 144 A CB -0.546 18.395 19.000 -0.099 0.000 0.962 144 A HN 0.446 nan 8.150 nan 0.000 0.504 145 D N -1.445 118.991 120.400 0.060 0.000 2.800 145 D HA -0.151 4.208 4.640 -0.468 0.000 0.232 145 D C -0.612 175.750 176.300 0.104 0.000 1.137 145 D CA 0.846 54.886 54.000 0.066 0.000 0.718 145 D CB -1.683 39.148 40.800 0.052 0.000 1.084 145 D HN 0.420 nan 8.370 nan 0.000 0.432 146 I N 0.687 121.332 120.570 0.124 0.000 2.569 146 I HA 0.533 4.423 4.170 -0.468 0.000 0.296 146 I C 0.609 176.856 176.117 0.217 0.000 1.028 146 I CA -1.007 60.392 61.300 0.164 0.000 1.082 146 I CB 1.676 39.779 38.000 0.171 0.000 1.264 146 I HN 0.135 nan 8.210 nan 0.000 0.429 147 I N 0.897 121.591 120.570 0.208 0.000 2.846 147 I HA 0.493 4.382 4.170 -0.468 0.000 0.307 147 I C 0.663 176.938 176.117 0.262 0.000 1.053 147 I CA -0.525 60.937 61.300 0.269 0.000 1.050 147 I CB 1.806 39.911 38.000 0.175 0.000 1.239 147 I HN 0.568 nan 8.210 nan 0.000 0.439 148 H N 3.259 122.470 119.070 0.234 0.000 2.276 148 H HA 0.097 4.375 4.556 -0.463 0.000 0.307 148 H C 1.393 176.795 175.328 0.124 0.000 1.061 148 H CA 2.327 58.488 56.048 0.188 0.000 1.336 148 H CB 0.331 30.188 29.762 0.158 0.000 1.396 148 H HN 0.873 nan 8.280 nan 0.000 0.503 149 R N -0.642 120.067 120.500 0.349 0.000 3.590 149 R HA -0.177 3.882 4.340 -0.468 0.000 0.463 149 R C -0.653 175.770 176.300 0.206 0.000 0.657 149 R CA 1.386 57.605 56.100 0.198 0.000 1.512 149 R CB -1.306 29.049 30.300 0.093 0.000 2.154 149 R HN 0.437 nan 8.270 nan 0.000 0.409 150 D N 0.226 120.869 120.400 0.404 0.000 2.992 150 D HA 0.168 4.527 4.640 -0.468 0.000 0.372 150 D C -1.101 175.170 176.300 -0.049 0.000 1.374 150 D CA -0.375 53.751 54.000 0.209 0.000 0.769 150 D CB 0.386 41.305 40.800 0.197 0.000 1.215 150 D HN 0.127 nan 8.370 nan 0.000 0.473 151 L N 2.096 123.142 121.223 -0.296 0.000 2.410 151 L HA 0.322 4.382 4.340 -0.468 0.000 0.273 151 L C 0.033 176.721 176.870 -0.302 0.000 1.144 151 L CA 0.752 55.246 54.840 -0.576 0.000 0.863 151 L CB 0.030 41.862 42.059 -0.378 0.000 1.140 151 L HN 0.189 nan 8.230 nan 0.000 0.463 152 K N 3.056 123.231 120.400 -0.374 0.000 2.578 152 K HA 0.504 4.544 4.320 -0.468 0.000 0.287 152 K C -2.760 173.576 176.600 -0.440 0.000 1.010 152 K CA -1.631 54.323 56.287 -0.555 0.000 0.889 152 K CB 0.850 33.088 32.500 -0.437 0.000 1.514 152 K HN 0.034 nan 8.250 nan 0.000 0.424 153 P HA -0.214 nan 4.420 nan 0.000 0.218 153 P C 1.245 178.459 177.300 -0.144 0.000 1.148 153 P CA 1.847 64.796 63.100 -0.251 0.000 0.822 153 P CB 0.067 31.664 31.700 -0.172 0.000 0.784 154 S N -0.489 115.134 115.700 -0.129 0.000 2.481 154 S HA -0.105 4.085 4.470 -0.468 0.000 0.231 154 S C 1.255 175.826 174.600 -0.049 0.000 0.996 154 S CA 0.981 59.142 58.200 -0.065 0.000 0.942 154 S CB -1.260 61.912 63.200 -0.047 0.000 0.768 154 S HN 0.238 nan 8.310 nan 0.000 0.520 155 N N 0.802 119.462 118.700 -0.066 0.000 2.273 155 N HA 0.291 4.750 4.740 -0.468 0.000 0.231 155 N C -0.612 174.890 175.510 -0.014 0.000 1.134 155 N CA -0.330 52.714 53.050 -0.010 0.000 0.856 155 N CB -0.155 38.368 38.487 0.061 0.000 1.068 155 N HN 0.382 nan 8.380 nan 0.000 0.510 156 L N 0.636 121.829 121.223 -0.051 0.000 2.342 156 L HA 0.784 4.843 4.340 -0.468 0.000 0.276 156 L C -0.625 176.223 176.870 -0.036 0.000 0.997 156 L CA -0.969 53.839 54.840 -0.052 0.000 0.838 156 L CB 1.658 43.662 42.059 -0.092 0.000 1.224 156 L HN 0.129 nan 8.230 nan 0.000 0.416 157 A N 3.461 126.270 122.820 -0.019 0.000 2.350 157 A HA 0.851 4.891 4.320 -0.468 0.000 0.324 157 A C -1.075 176.499 177.584 -0.017 0.000 1.118 157 A CA -0.549 51.482 52.037 -0.009 0.000 0.783 157 A CB 2.213 21.218 19.000 0.009 0.000 1.236 157 A HN 0.430 nan 8.150 nan 0.000 0.457 158 V N 1.957 121.867 119.914 -0.006 0.000 3.102 158 V HA 0.735 4.574 4.120 -0.468 0.000 0.312 158 V C -1.383 174.716 176.094 0.007 0.000 1.135 158 V CA -0.793 61.504 62.300 -0.006 0.000 1.022 158 V CB 2.409 34.239 31.823 0.012 0.000 1.056 158 V HN 1.231 nan 8.190 nan 0.000 0.436 159 N N 2.134 120.837 118.700 0.006 0.000 2.362 159 N HA 0.355 4.815 4.740 -0.468 0.000 0.299 159 N C 0.663 176.188 175.510 0.024 0.000 1.170 159 N CA -0.249 52.807 53.050 0.011 0.000 0.825 159 N CB 0.955 39.438 38.487 -0.006 0.000 1.299 159 N HN 0.706 nan 8.380 nan 0.000 0.502 160 E N -0.186 120.029 120.200 0.025 0.000 2.395 160 E HA -0.323 3.746 4.350 -0.468 0.000 0.214 160 E C -0.704 175.912 176.600 0.026 0.000 1.076 160 E CA 2.026 58.442 56.400 0.028 0.000 0.855 160 E CB -0.745 28.969 29.700 0.023 0.000 0.745 160 E HN 0.793 nan 8.360 nan 0.000 0.485 161 D N -0.619 119.799 120.400 0.031 0.000 2.388 161 D HA 0.207 4.566 4.640 -0.468 0.000 0.221 161 D C 0.029 176.384 176.300 0.092 0.000 1.133 161 D CA 0.332 54.358 54.000 0.043 0.000 0.831 161 D CB 0.056 40.881 40.800 0.042 0.000 0.962 161 D HN 0.268 nan 8.370 nan 0.000 0.502 162 C N 0.690 120.039 119.300 0.081 0.000 4.497 162 C HA -0.203 3.976 4.460 -0.468 0.000 0.268 162 C C 0.859 175.876 174.990 0.045 0.000 1.343 162 C CA -0.040 59.046 59.018 0.114 0.000 1.742 162 C CB -2.619 25.226 27.740 0.174 0.000 1.450 162 C HN 0.673 nan 8.230 nan 0.000 0.733 163 E N 0.991 121.213 120.200 0.036 0.000 2.324 163 E HA 0.450 4.520 4.350 -0.468 0.000 0.271 163 E C -0.296 176.251 176.600 -0.090 0.000 1.028 163 E CA -0.232 56.145 56.400 -0.038 0.000 0.890 163 E CB 0.662 30.363 29.700 0.000 0.000 1.004 163 E HN 0.702 nan 8.360 nan 0.000 0.431 164 L N 4.134 125.262 121.223 -0.159 0.000 2.334 164 L HA 0.525 4.585 4.340 -0.468 0.000 0.276 164 L C -1.057 175.752 176.870 -0.101 0.000 1.014 164 L CA -0.745 54.016 54.840 -0.132 0.000 0.815 164 L CB 1.340 43.288 42.059 -0.185 0.000 1.268 164 L HN 0.515 nan 8.230 nan 0.000 0.428 165 K N 5.818 126.183 120.400 -0.059 0.000 2.427 165 K HA 0.498 4.537 4.320 -0.468 0.000 0.252 165 K C -1.184 175.415 176.600 -0.001 0.000 0.931 165 K CA -0.567 55.705 56.287 -0.025 0.000 0.793 165 K CB 2.575 35.080 32.500 0.010 0.000 1.211 165 K HN 0.558 nan 8.250 nan 0.000 0.426 166 I N 3.768 124.347 120.570 0.015 0.000 2.365 166 I HA 0.280 4.170 4.170 -0.468 0.000 0.291 166 I C 0.114 176.368 176.117 0.229 0.000 1.004 166 I CA -0.578 60.772 61.300 0.083 0.000 1.311 166 I CB 0.555 38.582 38.000 0.046 0.000 1.401 166 I HN 0.232 nan 8.210 nan 0.000 0.491 167 L N 4.965 126.334 121.223 0.244 0.000 2.303 167 L HA 0.475 4.534 4.340 -0.468 0.000 0.266 167 L C -0.072 176.947 176.870 0.248 0.000 1.011 167 L CA -0.747 54.229 54.840 0.228 0.000 0.818 167 L CB 1.325 43.447 42.059 0.105 0.000 1.326 167 L HN 0.593 nan 8.230 nan 0.000 0.435 168 D N 0.280 120.660 120.400 -0.034 0.000 2.945 168 D HA -0.210 4.149 4.640 -0.468 0.000 0.225 168 D C -0.371 175.629 176.300 -0.500 0.000 1.158 168 D CA 0.998 54.872 54.000 -0.211 0.000 0.805 168 D CB -1.447 39.336 40.800 -0.030 0.000 1.098 168 D HN 0.359 nan 8.370 nan 0.000 0.426 169 F N -1.696 118.017 119.950 -0.394 0.000 2.410 169 F HA 0.514 4.739 4.527 -0.502 0.000 0.334 169 F C 1.750 177.367 175.800 -0.304 0.000 1.134 169 F CA -0.280 57.369 58.000 -0.584 0.000 1.227 169 F CB 0.501 39.394 39.000 -0.179 0.000 1.194 169 F HN 0.009 nan 8.300 nan 0.000 0.571 170 G N 1.699 110.448 108.800 -0.085 0.000 2.166 170 G HA2 -0.293 3.386 3.960 -0.468 0.000 0.260 170 G HA3 -0.293 3.386 3.960 -0.468 0.000 0.260 170 G C 0.478 175.326 174.900 -0.087 0.000 0.986 170 G CA 0.701 45.799 45.100 -0.002 0.000 0.683 170 G HN 0.728 nan 8.290 nan 0.000 0.527 171 L N -0.359 120.755 121.223 -0.182 0.000 2.286 171 L HA 0.444 4.503 4.340 -0.468 0.000 0.203 171 L C 2.064 178.877 176.870 -0.094 0.000 1.068 171 L CA 0.653 55.403 54.840 -0.151 0.000 0.811 171 L CB -0.371 41.563 42.059 -0.207 0.000 0.989 171 L HN 0.387 nan 8.230 nan 0.000 0.467 172 A N 1.390 124.162 122.820 -0.080 0.000 2.492 172 A HA 0.397 4.437 4.320 -0.468 0.000 0.254 172 A C 0.101 177.674 177.584 -0.018 0.000 1.091 172 A CA 0.145 52.159 52.037 -0.037 0.000 0.768 172 A CB 0.041 19.038 19.000 -0.004 0.000 1.028 172 A HN 0.289 nan 8.150 nan 0.000 0.498 185 T N -0.687 113.809 114.554 -0.096 0.000 2.759 185 T HA -0.188 3.881 4.350 -0.468 0.000 0.269 185 T C 1.868 176.616 174.700 0.080 0.000 1.042 185 T CA 1.730 63.865 62.100 0.059 0.000 1.140 185 T CB -0.502 68.380 68.868 0.022 0.000 0.864 185 T HN 0.463 nan 8.240 nan 0.000 0.455 186 R N -0.481 120.004 120.500 -0.024 0.000 2.117 186 R HA -0.121 3.939 4.340 -0.468 0.000 0.243 186 R C 2.067 178.454 176.300 0.145 0.000 1.143 186 R CA 1.803 57.907 56.100 0.006 0.000 0.968 186 R CB -0.328 29.991 30.300 0.031 0.000 0.863 186 R HN 0.511 nan 8.270 nan 0.000 0.444 187 W N -0.629 120.635 121.300 -0.060 0.000 2.465 187 W HA -0.100 4.280 4.660 -0.468 0.000 0.268 187 W C 0.904 177.175 176.519 -0.414 0.000 1.242 187 W CA 0.568 57.745 57.345 -0.280 0.000 1.248 187 W CB -0.501 28.643 29.460 -0.527 0.000 1.118 187 W HN 0.218 nan 8.180 nan 0.000 0.587 188 Y N -1.228 119.291 120.300 0.364 0.000 2.500 188 Y HA 0.294 4.564 4.550 -0.467 0.000 0.246 188 Y C 1.246 177.355 175.900 0.348 0.000 1.146 188 Y CA -0.762 57.536 58.100 0.331 0.000 1.230 188 Y CB -0.203 38.378 38.460 0.202 0.000 1.214 188 Y HN -0.458 nan 8.280 nan 0.000 0.526 189 R N 1.908 122.584 120.500 0.293 0.000 2.389 189 R HA 0.433 4.492 4.340 -0.468 0.000 0.295 189 R C 0.213 176.430 176.300 -0.138 0.000 1.075 189 R CA -0.150 56.003 56.100 0.088 0.000 1.005 189 R CB 0.805 31.062 30.300 -0.070 0.000 0.987 189 R HN 0.216 nan 8.270 nan 0.000 0.452 190 A N 6.033 128.715 122.820 -0.230 0.000 2.511 190 A HA 0.151 4.191 4.320 -0.468 0.000 0.242 190 A C -1.467 175.697 177.584 -0.699 0.000 1.069 190 A CA -0.973 50.657 52.037 -0.679 0.000 0.763 190 A CB 0.178 19.027 19.000 -0.252 0.000 1.001 190 A HN 0.470 nan 8.150 nan 0.000 0.498 191 P HA -0.174 nan 4.420 nan 0.000 0.220 191 P C 1.369 178.194 177.300 -0.791 0.000 1.148 191 P CA 1.440 64.049 63.100 -0.817 0.000 0.803 191 P CB 0.170 31.407 31.700 -0.773 0.000 0.782 192 E N 0.695 120.635 120.200 -0.433 0.000 2.268 192 E HA -0.154 3.915 4.350 -0.468 0.000 0.195 192 E C 1.775 178.222 176.600 -0.254 0.000 0.995 192 E CA 1.259 57.538 56.400 -0.202 0.000 0.836 192 E CB -0.966 28.793 29.700 0.099 0.000 0.763 192 E HN 0.373 nan 8.360 nan 0.000 0.491 193 I N -2.697 117.671 120.570 -0.336 0.000 2.867 193 I HA 0.093 3.982 4.170 -0.468 0.000 0.265 193 I C 2.832 178.759 176.117 -0.317 0.000 1.162 193 I CA 0.239 61.335 61.300 -0.340 0.000 1.471 193 I CB -0.371 37.373 38.000 -0.427 0.000 1.123 193 I HN -0.088 nan 8.210 nan 0.000 0.440 194 M N 1.585 120.947 119.600 -0.398 0.000 2.117 194 M HA -0.058 4.141 4.480 -0.468 0.000 0.262 194 M C 1.637 177.704 176.300 -0.389 0.000 1.065 194 M CA 1.990 57.035 55.300 -0.425 0.000 1.114 194 M CB 0.097 32.348 32.600 -0.583 0.000 1.361 194 M HN 0.305 nan 8.290 nan 0.000 0.408 195 L N -0.661 120.240 121.223 -0.536 0.000 2.640 195 L HA 0.168 4.228 4.340 -0.468 0.000 0.230 195 L C 0.564 177.267 176.870 -0.278 0.000 1.123 195 L CA -0.291 54.254 54.840 -0.491 0.000 0.900 195 L CB -0.335 41.183 42.059 -0.903 0.000 1.146 195 L HN 0.382 nan 8.230 nan 0.000 0.484 196 N N 0.758 119.328 118.700 -0.218 0.000 2.716 196 N HA -0.240 4.219 4.740 -0.468 0.000 0.250 196 N C 0.499 176.083 175.510 0.123 0.000 1.033 196 N CA 0.973 54.002 53.050 -0.035 0.000 0.727 196 N CB -0.707 37.770 38.487 -0.015 0.000 0.950 196 N HN 0.647 nan 8.380 nan 0.000 0.541 197 W N -0.282 121.002 121.300 -0.027 0.000 3.211 197 W HA 0.400 4.779 4.660 -0.469 0.000 0.292 197 W C 0.496 177.016 176.519 0.001 0.000 1.268 197 W CA 0.143 57.482 57.345 -0.010 0.000 1.702 197 W CB -0.908 28.545 29.460 -0.013 0.000 1.092 197 W HN 0.301 nan 8.180 nan 0.000 0.643 198 M N 0.528 120.363 119.600 0.391 0.000 2.895 198 M HA 0.321 4.520 4.480 -0.468 0.000 0.271 198 M C -0.150 176.248 176.300 0.164 0.000 1.174 198 M CA -0.946 54.465 55.300 0.184 0.000 0.816 198 M CB 1.540 34.144 32.600 0.006 0.000 1.647 198 M HN 0.082 nan 8.290 nan 0.000 0.506 199 H N 0.567 119.714 119.070 0.129 0.000 2.913 199 H HA 0.321 4.595 4.556 -0.469 0.000 0.365 199 H C -1.679 173.750 175.328 0.167 0.000 1.155 199 H CA 0.497 56.607 56.048 0.102 0.000 1.417 199 H CB 0.006 29.774 29.762 0.010 0.000 1.386 199 H HN 0.792 nan 8.280 nan 0.000 0.614 200 Y N 0.945 121.287 120.300 0.070 0.000 2.634 200 Y HA 0.518 4.785 4.550 -0.471 0.000 0.340 200 Y C -1.033 174.904 175.900 0.062 0.000 1.058 200 Y CA -1.115 56.992 58.100 0.010 0.000 1.081 200 Y CB 1.348 39.809 38.460 0.002 0.000 1.295 200 Y HN 0.870 nan 8.280 nan 0.000 0.487 201 N N -1.242 117.552 118.700 0.156 0.000 3.506 201 N HA 0.216 4.675 4.740 -0.468 0.000 0.331 201 N C -0.090 175.485 175.510 0.109 0.000 1.631 201 N CA -0.817 52.254 53.050 0.034 0.000 0.786 201 N CB 0.541 39.043 38.487 0.025 0.000 2.023 201 N HN 0.699 nan 8.380 nan 0.000 0.621 202 Q N -0.738 119.039 119.800 -0.037 0.000 2.364 202 Q HA -0.072 3.987 4.340 -0.468 0.000 0.207 202 Q C 0.772 176.723 176.000 -0.082 0.000 0.970 202 Q CA 1.689 57.362 55.803 -0.216 0.000 0.888 202 Q CB -0.505 27.868 28.738 -0.608 0.000 0.951 202 Q HN 0.849 nan 8.270 nan 0.000 0.469 203 T N -1.819 112.769 114.554 0.057 0.000 3.155 203 T HA -0.033 4.036 4.350 -0.468 0.000 0.264 203 T C 1.847 176.670 174.700 0.204 0.000 1.160 203 T CA 0.760 62.951 62.100 0.152 0.000 1.075 203 T CB -0.519 68.441 68.868 0.152 0.000 0.921 203 T HN 0.245 nan 8.240 nan 0.000 0.533 204 V N -0.427 119.598 119.914 0.184 0.000 2.490 204 V HA -0.110 3.729 4.120 -0.468 0.000 0.250 204 V C 2.075 178.308 176.094 0.232 0.000 1.061 204 V CA 1.850 64.255 62.300 0.175 0.000 1.064 204 V CB -0.733 31.141 31.823 0.084 0.000 0.670 204 V HN 0.275 nan 8.190 nan 0.000 0.461 205 D N 0.460 121.008 120.400 0.246 0.000 2.224 205 D HA 0.000 4.359 4.640 -0.468 0.000 0.205 205 D C 2.128 178.567 176.300 0.232 0.000 0.965 205 D CA 1.065 55.219 54.000 0.257 0.000 0.852 205 D CB -0.013 40.999 40.800 0.354 0.000 0.947 205 D HN 0.421 nan 8.370 nan 0.000 0.494 206 I N 0.268 120.989 120.570 0.252 0.000 2.353 206 I HA -0.189 3.700 4.170 -0.468 0.000 0.248 206 I C 2.338 178.588 176.117 0.222 0.000 1.119 206 I CA 0.567 61.990 61.300 0.205 0.000 1.417 206 I CB -1.018 37.099 38.000 0.196 0.000 1.078 206 I HN 0.266 nan 8.210 nan 0.000 0.421 207 W N 2.309 123.682 121.300 0.122 0.000 2.335 207 W HA -0.248 4.130 4.660 -0.470 0.000 0.311 207 W C 2.503 179.113 176.519 0.150 0.000 1.213 207 W CA 1.982 59.408 57.345 0.136 0.000 1.274 207 W CB -0.272 29.261 29.460 0.122 0.000 1.148 207 W HN 0.113 nan 8.180 nan 0.000 0.498 208 S N 0.892 116.813 115.700 0.368 0.000 2.370 208 S HA -0.209 3.980 4.470 -0.468 0.000 0.226 208 S C 1.855 176.530 174.600 0.126 0.000 1.033 208 S CA 1.807 60.175 58.200 0.280 0.000 1.011 208 S CB -0.938 62.394 63.200 0.220 0.000 0.852 208 S HN 0.145 nan 8.310 nan 0.000 0.457 209 V N 1.911 121.868 119.914 0.071 0.000 2.332 209 V HA -0.185 3.654 4.120 -0.468 0.000 0.248 209 V C 2.673 178.754 176.094 -0.021 0.000 1.055 209 V CA 1.995 64.304 62.300 0.016 0.000 1.038 209 V CB -1.612 30.224 31.823 0.021 0.000 0.651 209 V HN 0.602 nan 8.190 nan 0.000 0.450 210 G N -1.238 107.520 108.800 -0.070 0.000 2.440 210 G HA2 -0.281 3.398 3.960 -0.468 0.000 0.218 210 G HA3 -0.281 3.398 3.960 -0.468 0.000 0.218 210 G C 1.734 176.515 174.900 -0.199 0.000 1.154 210 G CA 1.363 46.362 45.100 -0.168 0.000 0.767 210 G HN 0.543 nan 8.290 nan 0.000 0.552 211 C N 0.231 119.433 119.300 -0.164 0.000 2.429 211 C HA 0.063 4.242 4.460 -0.468 0.000 0.277 211 C C 2.851 177.880 174.990 0.064 0.000 1.262 211 C CA 0.477 59.454 59.018 -0.068 0.000 1.733 211 C CB -0.972 26.840 27.740 0.120 0.000 2.010 211 C HN 0.476 nan 8.230 nan 0.000 0.483 212 I N 0.497 121.138 120.570 0.118 0.000 2.202 212 I HA -0.279 3.610 4.170 -0.468 0.000 0.242 212 I C 2.658 178.769 176.117 -0.011 0.000 1.091 212 I CA 1.753 63.095 61.300 0.070 0.000 1.368 212 I CB -0.466 37.520 38.000 -0.022 0.000 1.058 212 I HN 0.361 nan 8.210 nan 0.000 0.410 213 M N 0.799 120.368 119.600 -0.052 0.000 2.108 213 M HA -0.237 3.963 4.480 -0.468 0.000 0.261 213 M C 2.407 178.614 176.300 -0.156 0.000 1.066 213 M CA 2.233 57.484 55.300 -0.083 0.000 1.107 213 M CB -0.146 32.401 32.600 -0.090 0.000 1.356 213 M HN 0.263 nan 8.290 nan 0.000 0.406 214 A N 0.050 122.736 122.820 -0.224 0.000 1.883 214 A HA -0.264 3.776 4.320 -0.468 0.000 0.217 214 A C 1.960 179.476 177.584 -0.113 0.000 1.186 214 A CA 2.169 54.038 52.037 -0.280 0.000 0.624 214 A CB -0.997 17.837 19.000 -0.277 0.000 0.822 214 A HN 0.737 nan 8.150 nan 0.000 0.444 215 E N -0.244 119.915 120.200 -0.068 0.000 2.110 215 E HA -0.139 3.930 4.350 -0.468 0.000 0.193 215 E C 1.914 178.498 176.600 -0.026 0.000 0.988 215 E CA 0.985 57.370 56.400 -0.025 0.000 0.804 215 E CB -0.196 29.532 29.700 0.046 0.000 0.745 215 E HN 0.643 nan 8.360 nan 0.000 0.458 216 L N 0.402 121.602 121.223 -0.039 0.000 2.093 216 L HA -0.171 3.888 4.340 -0.468 0.000 0.208 216 L C 2.483 179.327 176.870 -0.044 0.000 1.085 216 L CA 0.723 55.532 54.840 -0.050 0.000 0.755 216 L CB -0.323 41.702 42.059 -0.058 0.000 0.904 216 L HN 0.262 nan 8.230 nan 0.000 0.435 217 L N -0.552 120.641 121.223 -0.049 0.000 2.056 217 L HA -0.153 3.906 4.340 -0.468 0.000 0.207 217 L C 2.688 179.559 176.870 0.001 0.000 1.078 217 L CA 1.916 56.737 54.840 -0.032 0.000 0.749 217 L CB -0.658 41.346 42.059 -0.091 0.000 0.901 217 L HN 0.429 nan 8.230 nan 0.000 0.433 218 T N -4.678 109.882 114.554 0.009 0.000 3.037 218 T HA 0.217 4.287 4.350 -0.468 0.000 0.252 218 T C 1.514 176.210 174.700 -0.007 0.000 1.073 218 T CA 0.554 62.666 62.100 0.019 0.000 1.091 218 T CB 0.688 69.578 68.868 0.037 0.000 0.935 218 T HN 0.430 nan 8.240 nan 0.000 0.488 219 G N 2.098 110.889 108.800 -0.015 0.000 2.179 219 G HA2 -0.213 3.466 3.960 -0.468 0.000 0.260 219 G HA3 -0.213 3.466 3.960 -0.468 0.000 0.260 219 G C 0.090 174.975 174.900 -0.024 0.000 0.977 219 G CA 0.059 45.150 45.100 -0.016 0.000 0.641 219 G HN 0.767 nan 8.290 nan 0.000 0.533 220 R N 0.117 120.591 120.500 -0.044 0.000 2.750 220 R HA 0.559 4.619 4.340 -0.468 0.000 0.281 220 R C -0.432 175.799 176.300 -0.115 0.000 0.972 220 R CA -0.565 55.488 56.100 -0.079 0.000 0.912 220 R CB 0.758 30.997 30.300 -0.102 0.000 1.187 220 R HN 0.108 nan 8.270 nan 0.000 0.464 221 T N 2.653 117.105 114.554 -0.169 0.000 2.867 221 T HA -0.025 4.044 4.350 -0.468 0.000 0.297 221 T C 1.517 176.011 174.700 -0.343 0.000 0.989 221 T CA -0.159 61.783 62.100 -0.263 0.000 1.159 221 T CB 0.424 68.982 68.868 -0.516 0.000 0.928 221 T HN 0.387 nan 8.240 nan 0.000 0.538 222 L N 3.231 124.223 121.223 -0.384 0.000 2.005 222 L HA 0.169 4.228 4.340 -0.468 0.000 0.207 222 L C 0.274 176.726 176.870 -0.697 0.000 1.072 222 L CA 1.829 56.302 54.840 -0.612 0.000 0.744 222 L CB -0.212 41.349 42.059 -0.830 0.000 0.895 222 L HN 0.624 nan 8.230 nan 0.000 0.433 223 F N 1.012 120.793 119.950 -0.282 0.000 2.550 223 F HA 0.402 4.648 4.527 -0.469 0.000 0.348 223 F C -2.120 173.389 175.800 -0.485 0.000 1.219 223 F CA -2.620 55.225 58.000 -0.258 0.000 1.203 223 F CB 0.335 39.281 39.000 -0.090 0.000 1.436 223 F HN 0.019 nan 8.300 nan 0.000 0.541 224 P HA 0.153 nan 4.420 nan 0.000 0.225 224 P C 0.611 177.693 177.300 -0.364 0.000 1.813 224 P CA 0.204 62.631 63.100 -1.121 0.000 1.013 224 P CB 0.366 31.494 31.700 -0.952 0.000 1.961 225 G N 1.203 109.993 108.800 -0.016 0.000 2.527 225 G HA2 0.213 3.892 3.960 -0.468 0.000 0.248 225 G HA3 0.213 3.892 3.960 -0.468 0.000 0.248 225 G C 1.186 176.284 174.900 0.330 0.000 1.231 225 G CA -0.132 45.073 45.100 0.175 0.000 0.838 225 G HN 0.315 nan 8.290 nan 0.000 0.570 226 T N -1.911 112.764 114.554 0.202 0.000 3.014 226 T HA 0.152 4.221 4.350 -0.468 0.000 0.263 226 T C 0.491 175.279 174.700 0.147 0.000 1.078 226 T CA 1.101 63.311 62.100 0.183 0.000 1.135 226 T CB -0.170 68.766 68.868 0.114 0.000 0.895 226 T HN 0.723 nan 8.240 nan 0.000 0.480 227 D N -1.452 119.034 120.400 0.143 0.000 2.768 227 D HA 0.264 4.623 4.640 -0.468 0.000 0.327 227 D C 0.106 176.525 176.300 0.197 0.000 1.302 227 D CA -0.822 53.257 54.000 0.130 0.000 0.897 227 D CB 0.105 40.936 40.800 0.052 0.000 1.420 227 D HN -0.155 nan 8.370 nan 0.000 0.494 228 H N -0.566 118.490 119.070 -0.025 0.000 2.421 228 H HA 0.061 4.336 4.556 -0.468 0.000 0.298 228 H C 1.559 176.857 175.328 -0.049 0.000 1.087 228 H CA 1.070 57.082 56.048 -0.060 0.000 1.330 228 H CB -0.055 29.640 29.762 -0.111 0.000 1.388 228 H HN 0.320 nan 8.280 nan 0.000 0.526 229 I N 0.172 120.806 120.570 0.107 0.000 2.233 229 I HA -0.168 3.721 4.170 -0.468 0.000 0.243 229 I C 2.138 178.308 176.117 0.089 0.000 1.093 229 I CA 1.186 62.544 61.300 0.098 0.000 1.380 229 I CB -0.995 37.062 38.000 0.095 0.000 1.067 229 I HN 0.193 nan 8.210 nan 0.000 0.413 230 D N 0.448 120.894 120.400 0.078 0.000 2.144 230 D HA -0.252 4.107 4.640 -0.468 0.000 0.199 230 D C 2.161 178.491 176.300 0.049 0.000 0.984 230 D CA 1.241 55.280 54.000 0.065 0.000 0.834 230 D CB 0.134 40.977 40.800 0.072 0.000 0.955 230 D HN 0.153 nan 8.370 nan 0.000 0.465 231 Q N -0.192 119.640 119.800 0.053 0.000 2.030 231 Q HA -0.137 3.922 4.340 -0.468 0.000 0.204 231 Q C 2.066 178.021 176.000 -0.074 0.000 0.986 231 Q CA 1.341 57.151 55.803 0.011 0.000 0.843 231 Q CB -0.746 27.991 28.738 -0.002 0.000 0.904 231 Q HN 0.395 nan 8.270 nan 0.000 0.420 232 L N 0.441 121.622 121.223 -0.071 0.000 2.042 232 L HA -0.170 3.889 4.340 -0.468 0.000 0.210 232 L C 1.911 178.761 176.870 -0.034 0.000 1.076 232 L CA 2.012 56.805 54.840 -0.078 0.000 0.749 232 L CB -0.581 41.475 42.059 -0.005 0.000 0.893 232 L HN 0.120 nan 8.230 nan 0.000 0.432 233 K N -0.735 119.670 120.400 0.008 0.000 2.044 233 K HA -0.157 3.883 4.320 -0.468 0.000 0.210 233 K C 2.027 178.625 176.600 -0.003 0.000 1.049 233 K CA 1.952 58.248 56.287 0.015 0.000 0.927 233 K CB -0.383 32.136 32.500 0.031 0.000 0.713 233 K HN 0.334 nan 8.250 nan 0.000 0.443 234 L N 0.199 121.414 121.223 -0.012 0.000 2.093 234 L HA -0.165 3.894 4.340 -0.468 0.000 0.208 234 L C 2.225 179.053 176.870 -0.070 0.000 1.085 234 L CA 1.068 55.925 54.840 0.028 0.000 0.755 234 L CB -0.429 41.692 42.059 0.103 0.000 0.904 234 L HN 0.191 nan 8.230 nan 0.000 0.435 235 I N -0.120 120.231 120.570 -0.366 0.000 2.179 235 I HA -0.306 3.583 4.170 -0.468 0.000 0.242 235 I C 2.389 178.429 176.117 -0.128 0.000 1.088 235 I CA 1.368 62.282 61.300 -0.643 0.000 1.357 235 I CB -0.246 37.440 38.000 -0.524 0.000 1.051 235 I HN 0.201 nan 8.210 nan 0.000 0.409 236 L N 0.241 121.446 121.223 -0.029 0.000 2.191 236 L HA -0.187 3.873 4.340 -0.468 0.000 0.212 236 L C 2.659 179.568 176.870 0.066 0.000 1.103 236 L CA 1.008 55.879 54.840 0.053 0.000 0.769 236 L CB -0.664 41.428 42.059 0.054 0.000 0.908 236 L HN 0.262 nan 8.230 nan 0.000 0.438 237 R N 0.380 120.913 120.500 0.055 0.000 2.152 237 R HA -0.192 3.868 4.340 -0.468 0.000 0.232 237 R C 2.145 178.498 176.300 0.087 0.000 1.117 237 R CA 1.274 57.411 56.100 0.061 0.000 0.981 237 R CB 0.013 30.344 30.300 0.051 0.000 0.870 237 R HN 0.256 nan 8.270 nan 0.000 0.451 238 L N -0.375 120.933 121.223 0.142 0.000 2.189 238 L HA 0.029 4.089 4.340 -0.468 0.000 0.199 238 L C 1.960 178.982 176.870 0.253 0.000 1.074 238 L CA 1.066 56.001 54.840 0.158 0.000 0.783 238 L CB 0.141 42.319 42.059 0.199 0.000 0.955 238 L HN 0.082 nan 8.230 nan 0.000 0.460 239 V N -1.777 118.307 119.914 0.283 0.000 3.235 239 V HA 0.495 4.335 4.120 -0.468 0.000 0.259 239 V C 0.995 177.214 176.094 0.208 0.000 1.133 239 V CA 0.294 62.792 62.300 0.329 0.000 1.128 239 V CB -1.375 30.678 31.823 0.383 0.000 0.757 239 V HN 0.666 nan 8.190 nan 0.000 0.469 240 G N 1.030 109.920 108.800 0.149 0.000 2.719 240 G HA2 -0.032 3.648 3.960 -0.468 0.000 0.686 240 G HA3 -0.032 3.648 3.960 -0.468 0.000 0.686 240 G C -0.256 174.688 174.900 0.072 0.000 1.201 240 G CA -0.287 44.870 45.100 0.095 0.000 0.768 240 G HN 1.418 nan 8.290 nan 0.000 0.629 241 T N 0.817 115.395 114.554 0.040 0.000 2.930 241 T HA 0.540 4.609 4.350 -0.468 0.000 0.306 241 T C -1.893 172.799 174.700 -0.013 0.000 1.045 241 T CA -0.664 61.445 62.100 0.015 0.000 1.134 241 T CB 1.196 70.060 68.868 -0.007 0.000 0.961 241 T HN 0.496 nan 8.240 nan 0.000 0.545 242 P HA 0.376 nan 4.420 nan 0.000 0.271 242 P C 0.462 177.709 177.300 -0.089 0.000 1.216 242 P CA -0.114 62.921 63.100 -0.108 0.000 0.771 242 P CB 0.554 32.104 31.700 -0.249 0.000 0.864 243 G N 0.849 109.607 108.800 -0.070 0.000 2.828 243 G HA2 0.453 4.133 3.960 -0.468 0.000 0.244 243 G HA3 0.453 4.133 3.960 -0.468 0.000 0.244 243 G C 0.990 175.853 174.900 -0.061 0.000 1.365 243 G CA -0.101 44.967 45.100 -0.054 0.000 1.041 243 G HN 0.406 nan 8.290 nan 0.000 0.560 244 A N -0.782 122.011 122.820 -0.044 0.000 1.903 244 A HA -0.164 3.875 4.320 -0.468 0.000 0.219 244 A C 2.065 179.623 177.584 -0.043 0.000 1.191 244 A CA 2.529 54.542 52.037 -0.041 0.000 0.638 244 A CB -0.816 18.168 19.000 -0.028 0.000 0.823 244 A HN 0.774 nan 8.150 nan 0.000 0.451 245 E N -0.876 119.302 120.200 -0.038 0.000 2.023 245 E HA -0.224 3.846 4.350 -0.468 0.000 0.196 245 E C 1.911 178.483 176.600 -0.047 0.000 1.003 245 E CA 1.597 57.977 56.400 -0.033 0.000 0.809 245 E CB -0.247 29.439 29.700 -0.023 0.000 0.755 245 E HN 0.446 nan 8.360 nan 0.000 0.449 246 L N 0.867 122.048 121.223 -0.069 0.000 2.156 246 L HA -0.033 4.026 4.340 -0.468 0.000 0.208 246 L C 2.140 178.926 176.870 -0.140 0.000 1.095 246 L CA 1.183 55.959 54.840 -0.105 0.000 0.770 246 L CB -0.298 41.678 42.059 -0.139 0.000 0.914 246 L HN 0.261 nan 8.230 nan 0.000 0.439 247 L N -0.673 120.472 121.223 -0.131 0.000 2.187 247 L HA -0.255 3.804 4.340 -0.468 0.000 0.213 247 L C 2.374 179.193 176.870 -0.086 0.000 1.100 247 L CA 1.226 55.989 54.840 -0.130 0.000 0.765 247 L CB -0.410 41.591 42.059 -0.098 0.000 0.904 247 L HN 0.302 nan 8.230 nan 0.000 0.437 248 K N -0.044 120.319 120.400 -0.061 0.000 2.280 248 K HA -0.164 3.875 4.320 -0.468 0.000 0.202 248 K C 1.576 178.161 176.600 -0.025 0.000 1.047 248 K CA 1.034 57.300 56.287 -0.035 0.000 0.942 248 K CB 0.055 32.541 32.500 -0.024 0.000 0.739 248 K HN 0.315 nan 8.250 nan 0.000 0.457 249 K N 0.306 120.684 120.400 -0.036 0.000 2.358 249 K HA 0.187 4.226 4.320 -0.468 0.000 0.197 249 K C 0.039 176.633 176.600 -0.010 0.000 1.025 249 K CA -0.054 56.234 56.287 0.002 0.000 1.104 249 K CB 0.562 33.078 32.500 0.026 0.000 0.855 249 K HN 0.042 nan 8.250 nan 0.000 0.531 250 I N 2.542 123.071 120.570 -0.068 0.000 2.347 250 I HA -0.061 3.829 4.170 -0.468 0.000 0.294 250 I C 1.206 177.324 176.117 0.002 0.000 1.090 250 I CA -0.091 61.165 61.300 -0.073 0.000 1.314 250 I CB 1.138 39.043 38.000 -0.160 0.000 1.423 250 I HN 0.149 nan 8.210 nan 0.000 0.503 251 S N 2.669 118.398 115.700 0.047 0.000 2.406 251 S HA -0.095 4.094 4.470 -0.468 0.000 0.228 251 S C 1.126 175.761 174.600 0.058 0.000 1.020 251 S CA 0.002 58.236 58.200 0.057 0.000 0.965 251 S CB -0.066 63.183 63.200 0.082 0.000 0.798 251 S HN 0.636 nan 8.310 nan 0.000 0.488 252 S N 1.561 117.309 115.700 0.080 0.000 2.448 252 S HA 0.183 4.372 4.470 -0.468 0.000 0.279 252 S C 0.902 175.545 174.600 0.072 0.000 1.195 252 S CA -0.614 57.636 58.200 0.084 0.000 1.051 252 S CB 0.853 64.126 63.200 0.122 0.000 0.948 252 S HN 0.506 nan 8.310 nan 0.000 0.493 253 E N 3.826 124.059 120.200 0.055 0.000 2.077 253 E HA -0.156 3.914 4.350 -0.468 0.000 0.193 253 E C 1.935 178.574 176.600 0.066 0.000 0.989 253 E CA 1.593 58.022 56.400 0.049 0.000 0.800 253 E CB -0.246 29.476 29.700 0.036 0.000 0.746 253 E HN 0.884 nan 8.360 nan 0.000 0.452 254 S N 0.391 116.134 115.700 0.071 0.000 2.382 254 S HA -0.119 4.071 4.470 -0.468 0.000 0.228 254 S C 2.180 176.864 174.600 0.139 0.000 1.027 254 S CA 1.068 59.319 58.200 0.085 0.000 0.991 254 S CB -0.289 62.945 63.200 0.057 0.000 0.823 254 S HN 0.376 nan 8.310 nan 0.000 0.469 255 A N 2.359 125.274 122.820 0.157 0.000 1.898 255 A HA 0.024 4.064 4.320 -0.468 0.000 0.216 255 A C 2.425 180.136 177.584 0.211 0.000 1.181 255 A CA 1.166 53.355 52.037 0.253 0.000 0.620 255 A CB -0.592 18.590 19.000 0.303 0.000 0.819 255 A HN 0.572 nan 8.150 nan 0.000 0.442 256 R N -0.299 120.266 120.500 0.108 0.000 2.073 256 R HA -0.126 3.933 4.340 -0.468 0.000 0.234 256 R C 1.867 178.202 176.300 0.059 0.000 1.134 256 R CA 1.516 57.643 56.100 0.045 0.000 0.952 256 R CB -0.439 29.870 30.300 0.015 0.000 0.850 256 R HN 0.503 nan 8.270 nan 0.000 0.433 257 N N 0.377 119.128 118.700 0.085 0.000 2.120 257 N HA -0.210 4.250 4.740 -0.468 0.000 0.188 257 N C 1.568 177.145 175.510 0.110 0.000 1.024 257 N CA 1.224 54.323 53.050 0.080 0.000 0.852 257 N CB -0.567 37.972 38.487 0.086 0.000 1.003 257 N HN 0.263 nan 8.380 nan 0.000 0.424 258 Y N 1.536 121.867 120.300 0.050 0.000 2.145 258 Y HA -0.049 4.220 4.550 -0.468 0.000 0.286 258 Y C 2.182 178.123 175.900 0.068 0.000 1.145 258 Y CA 1.232 59.369 58.100 0.063 0.000 1.148 258 Y CB -0.511 38.000 38.460 0.085 0.000 0.981 258 Y HN -0.027 nan 8.280 nan 0.000 0.507 259 I N 0.327 120.887 120.570 -0.016 0.000 2.208 259 I HA -0.384 3.506 4.170 -0.468 0.000 0.245 259 I C 2.259 178.290 176.117 -0.142 0.000 1.097 259 I CA 1.810 63.047 61.300 -0.105 0.000 1.363 259 I CB -0.492 37.486 38.000 -0.037 0.000 1.051 259 I HN 0.357 nan 8.210 nan 0.000 0.413 260 Q N -0.016 119.733 119.800 -0.085 0.000 2.436 260 Q HA -0.120 3.940 4.340 -0.468 0.000 0.209 260 Q C 2.177 178.128 176.000 -0.081 0.000 0.965 260 Q CA 1.492 57.253 55.803 -0.070 0.000 0.910 260 Q CB -0.063 28.653 28.738 -0.037 0.000 0.980 260 Q HN 0.605 nan 8.270 nan 0.000 0.491 261 S N -0.520 115.106 115.700 -0.122 0.000 2.528 261 S HA 0.085 4.275 4.470 -0.468 0.000 0.219 261 S C 0.846 175.362 174.600 -0.140 0.000 0.985 261 S CA -0.229 57.905 58.200 -0.109 0.000 0.914 261 S CB -0.030 63.119 63.200 -0.085 0.000 0.776 261 S HN 0.118 nan 8.310 nan 0.000 0.526 262 L N 1.690 122.793 121.223 -0.199 0.000 2.439 262 L HA 0.377 4.436 4.340 -0.468 0.000 0.261 262 L C 0.905 177.722 176.870 -0.088 0.000 1.153 262 L CA -0.603 54.138 54.840 -0.165 0.000 0.808 262 L CB 0.600 42.533 42.059 -0.211 0.000 1.126 262 L HN 0.061 nan 8.230 nan 0.000 0.460 263 T N 0.945 115.463 114.554 -0.059 0.000 2.834 263 T HA 0.049 4.119 4.350 -0.468 0.000 0.298 263 T C -0.058 174.623 174.700 -0.031 0.000 0.966 263 T CA -0.403 61.676 62.100 -0.035 0.000 1.141 263 T CB 0.493 69.349 68.868 -0.021 0.000 0.905 263 T HN 0.502 nan 8.240 nan 0.000 0.535 264 Q N 4.185 123.970 119.800 -0.025 0.000 2.313 264 Q HA 0.328 4.387 4.340 -0.468 0.000 0.266 264 Q C -0.491 175.506 176.000 -0.005 0.000 0.989 264 Q CA 0.296 56.088 55.803 -0.018 0.000 0.890 264 Q CB 0.459 29.187 28.738 -0.018 0.000 1.200 264 Q HN 0.599 nan 8.270 nan 0.000 0.396 265 M N 5.702 125.304 119.600 0.004 0.000 2.393 265 M HA 0.495 4.694 4.480 -0.468 0.000 0.316 265 M C -2.388 173.928 176.300 0.026 0.000 1.087 265 M CA -2.378 52.932 55.300 0.017 0.000 0.937 265 M CB 1.516 34.131 32.600 0.025 0.000 1.668 265 M HN 0.517 nan 8.290 nan 0.000 0.438 266 P HA 0.292 nan 4.420 nan 0.000 0.279 266 P C -0.892 176.444 177.300 0.061 0.000 1.252 266 P CA -0.578 62.544 63.100 0.036 0.000 0.811 266 P CB 1.213 32.931 31.700 0.029 0.000 1.035 267 K N 1.867 122.311 120.400 0.072 0.000 2.326 267 K HA 0.219 4.258 4.320 -0.468 0.000 0.275 267 K C 0.030 176.703 176.600 0.122 0.000 1.018 267 K CA -0.132 56.224 56.287 0.116 0.000 0.962 267 K CB 0.140 32.702 32.500 0.104 0.000 0.953 267 K HN 0.417 nan 8.250 nan 0.000 0.475 268 M N 2.999 122.708 119.600 0.182 0.000 2.367 268 M HA 0.111 4.310 4.480 -0.468 0.000 0.339 268 M C 0.163 176.615 176.300 0.253 0.000 1.177 268 M CA -0.825 54.574 55.300 0.164 0.000 1.068 268 M CB 1.203 33.871 32.600 0.113 0.000 1.602 268 M HN 0.597 nan 8.290 nan 0.000 0.457 269 N N 1.803 120.606 118.700 0.171 0.000 2.420 269 N HA 0.051 4.510 4.740 -0.468 0.000 0.262 269 N C 0.183 175.874 175.510 0.303 0.000 1.144 269 N CA 0.093 53.250 53.050 0.178 0.000 0.952 269 N CB 0.371 38.912 38.487 0.090 0.000 1.081 269 N HN 0.438 nan 8.380 nan 0.000 0.480 270 F N 2.511 122.498 119.950 0.061 0.000 2.236 270 F HA -0.126 4.120 4.527 -0.469 0.000 0.302 270 F C 2.270 178.142 175.800 0.121 0.000 1.073 270 F CA 0.921 58.995 58.000 0.124 0.000 1.336 270 F CB -1.267 37.873 39.000 0.233 0.000 1.040 270 F HN 0.682 nan 8.300 nan 0.000 0.507 271 A N -0.003 122.973 122.820 0.260 0.000 2.019 271 A HA -0.180 3.859 4.320 -0.468 0.000 0.219 271 A C 1.994 179.627 177.584 0.081 0.000 1.164 271 A CA 1.631 53.761 52.037 0.156 0.000 0.644 271 A CB -0.625 18.435 19.000 0.099 0.000 0.805 271 A HN 0.318 nan 8.150 nan 0.000 0.449 272 N N -0.504 118.227 118.700 0.051 0.000 2.463 272 N HA 0.016 4.476 4.740 -0.468 0.000 0.181 272 N C 1.337 176.791 175.510 -0.092 0.000 1.078 272 N CA 1.074 54.118 53.050 -0.009 0.000 0.902 272 N CB 0.255 38.741 38.487 -0.002 0.000 0.970 272 N HN 0.342 nan 8.380 nan 0.000 0.451 273 V N -0.508 119.299 119.914 -0.178 0.000 2.521 273 V HA 0.110 3.950 4.120 -0.468 0.000 0.239 273 V C 0.320 176.079 176.094 -0.559 0.000 1.053 273 V CA 0.678 62.699 62.300 -0.466 0.000 1.073 273 V CB -0.266 31.086 31.823 -0.785 0.000 0.746 273 V HN -0.016 nan 8.190 nan 0.000 0.476 274 F N 1.459 121.362 119.950 -0.079 0.000 2.660 274 F HA 0.433 4.680 4.527 -0.467 0.000 0.342 274 F C 0.506 176.279 175.800 -0.045 0.000 1.195 274 F CA -0.616 57.336 58.000 -0.080 0.000 1.300 274 F CB -0.971 37.976 39.000 -0.089 0.000 1.616 274 F HN -0.002 nan 8.300 nan 0.000 0.592 275 I N 1.536 122.121 120.570 0.025 0.000 2.668 275 I HA 0.100 3.989 4.170 -0.468 0.000 0.285 275 I C 1.427 177.570 176.117 0.043 0.000 1.168 275 I CA 0.835 62.150 61.300 0.025 0.000 1.424 275 I CB 0.050 38.042 38.000 -0.013 0.000 1.377 275 I HN 0.760 nan 8.210 nan 0.000 0.560 276 G N 4.190 113.016 108.800 0.045 0.000 2.199 276 G HA2 -0.223 3.456 3.960 -0.468 0.000 0.254 276 G HA3 -0.223 3.456 3.960 -0.468 0.000 0.254 276 G C 0.379 175.308 174.900 0.049 0.000 0.982 276 G CA -0.019 45.106 45.100 0.041 0.000 0.632 276 G HN 0.972 nan 8.290 nan 0.000 0.529 277 A N -0.020 122.838 122.820 0.064 0.000 2.332 277 A HA 0.589 4.629 4.320 -0.468 0.000 0.258 277 A C 0.723 178.326 177.584 0.031 0.000 1.087 277 A CA 0.327 52.391 52.037 0.044 0.000 0.802 277 A CB 0.272 19.291 19.000 0.032 0.000 1.042 277 A HN 0.754 nan 8.150 nan 0.000 0.489 278 N N 1.214 119.932 118.700 0.031 0.000 2.359 278 N HA 0.021 4.480 4.740 -0.468 0.000 0.261 278 N C -1.795 173.713 175.510 -0.003 0.000 1.267 278 N CA -1.272 51.807 53.050 0.049 0.000 0.864 278 N CB 0.803 39.374 38.487 0.140 0.000 1.063 278 N HN 0.182 nan 8.380 nan 0.000 0.474 279 P HA -0.089 nan 4.420 nan 0.000 0.219 279 P C 1.444 178.736 177.300 -0.013 0.000 1.146 279 P CA 0.999 64.105 63.100 0.010 0.000 0.808 279 P CB 0.289 32.005 31.700 0.026 0.000 0.779 280 L N -1.417 119.809 121.223 0.006 0.000 2.156 280 L HA -0.074 3.985 4.340 -0.468 0.000 0.208 280 L C 2.405 179.122 176.870 -0.254 0.000 1.095 280 L CA 1.170 56.034 54.840 0.041 0.000 0.770 280 L CB -0.920 41.255 42.059 0.193 0.000 0.914 280 L HN -0.035 nan 8.230 nan 0.000 0.439 281 A N -0.269 122.223 122.820 -0.546 0.000 1.898 281 A HA -0.123 3.916 4.320 -0.468 0.000 0.216 281 A C 2.294 179.554 177.584 -0.540 0.000 1.181 281 A CA 1.466 52.903 52.037 -1.000 0.000 0.620 281 A CB -0.660 17.840 19.000 -0.834 0.000 0.819 281 A HN 0.176 nan 8.150 nan 0.000 0.442 282 V N 0.483 120.226 119.914 -0.285 0.000 2.343 282 V HA -0.260 3.579 4.120 -0.468 0.000 0.247 282 V C 2.316 178.356 176.094 -0.091 0.000 1.051 282 V CA 2.474 64.702 62.300 -0.120 0.000 1.036 282 V CB -0.836 31.011 31.823 0.039 0.000 0.654 282 V HN 0.719 nan 8.190 nan 0.000 0.451 283 D N -0.221 120.123 120.400 -0.093 0.000 2.117 283 D HA -0.194 4.165 4.640 -0.468 0.000 0.197 283 D C 1.965 178.192 176.300 -0.121 0.000 0.987 283 D CA 1.206 55.182 54.000 -0.039 0.000 0.829 283 D CB -0.127 40.730 40.800 0.096 0.000 0.961 283 D HN 0.260 nan 8.370 nan 0.000 0.460 284 L N 0.249 121.253 121.223 -0.364 0.000 2.046 284 L HA -0.066 3.993 4.340 -0.468 0.000 0.208 284 L C 2.086 178.794 176.870 -0.270 0.000 1.077 284 L CA 1.515 56.020 54.840 -0.558 0.000 0.747 284 L CB -0.634 40.914 42.059 -0.852 0.000 0.896 284 L HN 0.214 nan 8.230 nan 0.000 0.432 285 L N -0.750 120.333 121.223 -0.234 0.000 2.083 285 L HA -0.185 3.874 4.340 -0.468 0.000 0.209 285 L C 2.579 179.489 176.870 0.066 0.000 1.083 285 L CA 1.117 55.905 54.840 -0.088 0.000 0.752 285 L CB -0.670 41.308 42.059 -0.136 0.000 0.899 285 L HN 0.324 nan 8.230 nan 0.000 0.433 286 E N 0.403 120.548 120.200 -0.092 0.000 2.153 286 E HA -0.216 3.853 4.350 -0.468 0.000 0.194 286 E C 2.033 178.533 176.600 -0.167 0.000 0.988 286 E CA 1.124 57.283 56.400 -0.402 0.000 0.811 286 E CB 0.001 29.432 29.700 -0.448 0.000 0.746 286 E HN 0.528 nan 8.360 nan 0.000 0.466 287 K N -0.397 119.956 120.400 -0.078 0.000 2.305 287 K HA 0.107 4.147 4.320 -0.468 0.000 0.199 287 K C 2.093 178.716 176.600 0.038 0.000 1.047 287 K CA 0.509 56.791 56.287 -0.010 0.000 0.976 287 K CB 0.150 32.660 32.500 0.016 0.000 0.765 287 K HN 0.074 nan 8.250 nan 0.000 0.474 288 M N 0.270 119.885 119.600 0.025 0.000 2.429 288 M HA 0.044 4.243 4.480 -0.468 0.000 0.265 288 M C 0.797 177.149 176.300 0.087 0.000 1.120 288 M CA 0.876 56.210 55.300 0.056 0.000 1.173 288 M CB 0.207 32.804 32.600 -0.005 0.000 1.343 288 M HN -0.039 nan 8.290 nan 0.000 0.464 289 L N 2.776 124.027 121.223 0.046 0.000 2.727 289 L HA 0.207 4.266 4.340 -0.468 0.000 0.237 289 L C -0.357 176.717 176.870 0.340 0.000 1.370 289 L CA -0.730 54.100 54.840 -0.016 0.000 1.248 289 L CB -0.922 41.106 42.059 -0.051 0.000 1.556 289 L HN 0.045 nan 8.230 nan 0.000 0.420 290 V N -2.387 117.779 119.914 0.421 0.000 2.628 290 V HA 0.364 4.203 4.120 -0.468 0.000 0.306 290 V C 1.006 177.363 176.094 0.437 0.000 1.045 290 V CA -0.826 61.694 62.300 0.366 0.000 0.905 290 V CB 2.295 34.233 31.823 0.191 0.000 0.997 290 V HN 0.327 nan 8.190 nan 0.000 0.436 291 L N 0.391 121.800 121.223 0.310 0.000 2.217 291 L HA 0.096 4.155 4.340 -0.468 0.000 0.211 291 L C 1.170 178.105 176.870 0.109 0.000 1.107 291 L CA 0.968 55.923 54.840 0.192 0.000 0.783 291 L CB -0.104 42.043 42.059 0.147 0.000 0.919 291 L HN 0.831 nan 8.230 nan 0.000 0.442 292 D N 0.234 120.682 120.400 0.081 0.000 2.346 292 D HA -0.016 4.343 4.640 -0.468 0.000 0.260 292 D C 1.301 177.630 176.300 0.048 0.000 1.252 292 D CA 0.166 54.182 54.000 0.028 0.000 0.895 292 D CB 1.307 42.122 40.800 0.024 0.000 1.097 292 D HN 0.090 nan 8.370 nan 0.000 0.489 293 S N 2.635 118.330 115.700 -0.008 0.000 2.442 293 S HA -0.166 4.023 4.470 -0.468 0.000 0.236 293 S C 1.102 175.732 174.600 0.050 0.000 1.007 293 S CA 0.609 58.816 58.200 0.011 0.000 0.965 293 S CB 0.158 63.315 63.200 -0.072 0.000 0.773 293 S HN 0.438 nan 8.310 nan 0.000 0.504 294 D N 1.524 121.960 120.400 0.060 0.000 2.277 294 D HA 0.095 4.454 4.640 -0.468 0.000 0.208 294 D C 1.684 178.036 176.300 0.085 0.000 0.962 294 D CA 0.795 54.861 54.000 0.110 0.000 0.865 294 D CB -0.014 40.870 40.800 0.139 0.000 0.939 294 D HN 0.540 nan 8.370 nan 0.000 0.510 295 K N 0.016 120.463 120.400 0.078 0.000 2.354 295 K HA 0.111 4.150 4.320 -0.468 0.000 0.194 295 K C 1.002 177.656 176.600 0.090 0.000 1.045 295 K CA -0.316 56.016 56.287 0.075 0.000 1.026 295 K CB 0.933 33.471 32.500 0.064 0.000 0.866 295 K HN -0.104 nan 8.250 nan 0.000 0.530 296 R N 2.116 122.683 120.500 0.112 0.000 2.570 296 R HA 0.086 4.146 4.340 -0.468 0.000 0.277 296 R C -0.063 176.309 176.300 0.120 0.000 1.039 296 R CA -0.027 56.155 56.100 0.137 0.000 1.065 296 R CB 0.269 30.678 30.300 0.183 0.000 0.964 296 R HN 0.080 nan 8.270 nan 0.000 0.428 297 I N 3.371 124.010 120.570 0.116 0.000 2.813 297 I HA -0.054 3.835 4.170 -0.468 0.000 0.287 297 I C 0.666 176.856 176.117 0.123 0.000 1.196 297 I CA 0.455 61.822 61.300 0.111 0.000 1.421 297 I CB 0.882 38.945 38.000 0.106 0.000 1.365 297 I HN 0.807 nan 8.210 nan 0.000 0.591 298 T N 3.552 118.177 114.554 0.118 0.000 2.862 298 T HA 0.469 4.538 4.350 -0.468 0.000 0.276 298 T C 1.021 175.800 174.700 0.131 0.000 0.974 298 T CA -0.162 62.017 62.100 0.131 0.000 0.966 298 T CB 1.513 70.450 68.868 0.115 0.000 1.072 298 T HN 0.690 nan 8.240 nan 0.000 0.538 299 A N 0.712 123.622 122.820 0.150 0.000 1.877 299 A HA 0.209 4.249 4.320 -0.468 0.000 0.216 299 A C 2.664 180.279 177.584 0.053 0.000 1.186 299 A CA 1.861 53.942 52.037 0.075 0.000 0.620 299 A CB -1.623 17.387 19.000 0.016 0.000 0.822 299 A HN 1.242 nan 8.150 nan 0.000 0.443 300 A N -0.690 122.175 122.820 0.076 0.000 1.883 300 A HA -0.238 3.801 4.320 -0.468 0.000 0.217 300 A C 2.136 179.771 177.584 0.086 0.000 1.186 300 A CA 1.796 53.880 52.037 0.078 0.000 0.624 300 A CB -0.648 18.405 19.000 0.088 0.000 0.822 300 A HN 0.658 nan 8.150 nan 0.000 0.444 301 Q N -0.708 119.149 119.800 0.096 0.000 2.084 301 Q HA -0.084 3.975 4.340 -0.468 0.000 0.202 301 Q C 2.416 178.497 176.000 0.135 0.000 0.978 301 Q CA 1.373 57.238 55.803 0.104 0.000 0.844 301 Q CB -0.409 28.392 28.738 0.105 0.000 0.898 301 Q HN 0.688 nan 8.270 nan 0.000 0.426 302 A N 0.876 123.785 122.820 0.148 0.000 1.933 302 A HA -0.168 3.871 4.320 -0.468 0.000 0.218 302 A C 2.047 179.817 177.584 0.311 0.000 1.175 302 A CA 1.123 53.298 52.037 0.229 0.000 0.628 302 A CB -0.685 18.429 19.000 0.190 0.000 0.814 302 A HN 0.308 nan 8.150 nan 0.000 0.444 303 L N -0.977 120.320 121.223 0.122 0.000 2.191 303 L HA -0.176 3.884 4.340 -0.468 0.000 0.212 303 L C 2.757 179.571 176.870 -0.093 0.000 1.103 303 L CA 0.951 55.825 54.840 0.057 0.000 0.769 303 L CB -0.322 41.759 42.059 0.036 0.000 0.908 303 L HN 0.436 nan 8.230 nan 0.000 0.438 304 A N -2.231 120.496 122.820 -0.155 0.000 2.238 304 A HA -0.068 3.972 4.320 -0.468 0.000 0.208 304 A C 1.007 178.587 177.584 -0.007 0.000 1.177 304 A CA -0.052 51.792 52.037 -0.322 0.000 0.804 304 A CB -0.637 18.303 19.000 -0.099 0.000 0.823 304 A HN 0.324 nan 8.150 nan 0.000 0.482 305 H N -0.052 119.078 119.070 0.100 0.000 2.790 305 H HA 0.280 4.555 4.556 -0.468 0.000 0.358 305 H C 1.430 176.812 175.328 0.090 0.000 1.103 305 H CA 0.485 56.597 56.048 0.107 0.000 1.426 305 H CB 1.126 30.966 29.762 0.130 0.000 1.424 305 H HN 0.151 nan 8.280 nan 0.000 0.599 306 A N 5.018 127.678 122.820 -0.267 0.000 2.076 306 A HA -0.247 3.792 4.320 -0.468 0.000 0.220 306 A C 1.968 179.626 177.584 0.124 0.000 1.160 306 A CA 1.212 53.213 52.037 -0.059 0.000 0.653 306 A CB -0.865 18.046 19.000 -0.149 0.000 0.801 306 A HN 0.842 nan 8.150 nan 0.000 0.455 307 Y N -0.388 119.991 120.300 0.131 0.000 2.256 307 Y HA -0.183 4.086 4.550 -0.469 0.000 0.288 307 Y C 0.977 176.734 175.900 -0.238 0.000 1.155 307 Y CA 1.298 59.297 58.100 -0.168 0.000 1.203 307 Y CB -0.341 37.803 38.460 -0.526 0.000 0.980 307 Y HN 0.316 nan 8.280 nan 0.000 0.530 308 F N -0.846 119.233 119.950 0.214 0.000 2.645 308 F HA 0.377 4.626 4.527 -0.464 0.000 0.300 308 F C 2.030 177.888 175.800 0.097 0.000 1.115 308 F CA 0.045 58.129 58.000 0.139 0.000 1.355 308 F CB -1.023 38.148 39.000 0.285 0.000 1.026 308 F HN 0.064 nan 8.300 nan 0.000 0.536 309 A N -0.112 122.806 122.820 0.163 0.000 1.958 309 A HA -0.247 3.792 4.320 -0.468 0.000 0.221 309 A C 2.318 179.900 177.584 -0.005 0.000 1.178 309 A CA 1.673 53.769 52.037 0.097 0.000 0.642 309 A CB -0.387 18.637 19.000 0.040 0.000 0.816 309 A HN 0.290 nan 8.150 nan 0.000 0.453 310 Q N -2.122 117.600 119.800 -0.131 0.000 2.297 310 Q HA -0.100 3.960 4.340 -0.468 0.000 0.204 310 Q C 1.323 176.970 176.000 -0.588 0.000 0.962 310 Q CA 1.319 56.889 55.803 -0.387 0.000 0.879 310 Q CB -0.129 28.269 28.738 -0.566 0.000 0.947 310 Q HN 0.902 nan 8.270 nan 0.000 0.462 311 Y N -1.767 118.430 120.300 -0.172 0.000 2.558 311 Y HA 0.066 4.336 4.550 -0.467 0.000 0.273 311 Y C 0.879 176.546 175.900 -0.387 0.000 1.100 311 Y CA -0.444 57.394 58.100 -0.436 0.000 1.276 311 Y CB -0.270 37.646 38.460 -0.907 0.000 1.196 311 Y HN 0.108 nan 8.280 nan 0.000 0.527 312 H N 1.748 120.770 119.070 -0.079 0.000 3.034 312 H HA 0.192 4.466 4.556 -0.469 0.000 0.324 312 H C -0.933 174.461 175.328 0.110 0.000 1.015 312 H CA 0.361 56.496 56.048 0.145 0.000 1.429 312 H CB 0.241 30.145 29.762 0.237 0.000 1.429 312 H HN 0.083 nan 8.280 nan 0.000 0.585 313 D N 5.882 126.163 120.400 -0.198 0.000 2.319 313 D HA 0.172 4.532 4.640 -0.468 0.000 0.237 313 D C -2.294 173.876 176.300 -0.217 0.000 1.353 313 D CA -1.903 51.960 54.000 -0.228 0.000 0.992 313 D CB 1.391 42.167 40.800 -0.039 0.000 1.368 313 D HN 0.314 nan 8.370 nan 0.000 0.564 314 P HA -0.041 nan 4.420 nan 0.000 0.221 314 P C 0.417 177.712 177.300 -0.009 0.000 1.145 314 P CA 0.818 63.855 63.100 -0.106 0.000 0.795 314 P CB 0.383 32.045 31.700 -0.064 0.000 0.775 315 D N -1.512 118.874 120.400 -0.024 0.000 2.340 315 D HA -0.024 4.335 4.640 -0.468 0.000 0.220 315 D C 0.392 176.706 176.300 0.023 0.000 1.039 315 D CA 0.752 54.756 54.000 0.007 0.000 0.866 315 D CB -0.028 40.771 40.800 -0.003 0.000 0.913 315 D HN 0.177 nan 8.370 nan 0.000 0.523 316 D N 0.430 120.852 120.400 0.037 0.000 2.819 316 D HA 0.064 4.424 4.640 -0.468 0.000 0.326 316 D C -0.653 175.705 176.300 0.097 0.000 1.408 316 D CA -0.120 53.914 54.000 0.057 0.000 0.811 316 D CB 0.105 40.941 40.800 0.059 0.000 1.148 316 D HN -0.112 nan 8.370 nan 0.000 0.457 317 E N 1.536 121.800 120.200 0.107 0.000 3.374 317 E HA 0.228 4.297 4.350 -0.468 0.000 0.223 317 E C -2.379 174.310 176.600 0.148 0.000 1.210 317 E CA -1.549 54.932 56.400 0.135 0.000 0.987 317 E CB 1.435 31.224 29.700 0.148 0.000 1.322 317 E HN 0.240 nan 8.360 nan 0.000 0.404 318 P HA 0.034 nan 4.420 nan 0.000 0.272 318 P C 0.002 177.470 177.300 0.281 0.000 1.240 318 P CA -0.291 62.933 63.100 0.207 0.000 0.791 318 P CB 0.991 32.810 31.700 0.199 0.000 0.978 319 V N -2.425 117.611 119.914 0.203 0.000 3.093 319 V HA 0.863 4.703 4.120 -0.468 0.000 0.320 319 V C 0.003 176.111 176.094 0.023 0.000 1.093 319 V CA -1.370 60.983 62.300 0.088 0.000 1.016 319 V CB 0.877 32.717 31.823 0.028 0.000 1.096 319 V HN 0.721 nan 8.190 nan 0.000 0.452 320 A N 0.824 123.432 122.820 -0.352 0.000 2.316 320 A HA 0.560 4.599 4.320 -0.468 0.000 0.284 320 A C -0.083 177.472 177.584 -0.047 0.000 1.115 320 A CA -0.432 51.341 52.037 -0.439 0.000 0.812 320 A CB -0.069 18.428 19.000 -0.838 0.000 1.064 320 A HN 0.952 nan 8.150 nan 0.000 0.489 321 D N 1.495 121.932 120.400 0.063 0.000 2.382 321 D HA 0.312 4.671 4.640 -0.468 0.000 0.240 321 D C -2.263 174.200 176.300 0.272 0.000 1.146 321 D CA -0.636 53.449 54.000 0.143 0.000 0.897 321 D CB -0.008 40.861 40.800 0.114 0.000 1.197 321 D HN 0.218 nan 8.370 nan 0.000 0.432 322 P HA -0.049 nan 4.420 nan 0.000 0.262 322 P C -0.826 176.599 177.300 0.208 0.000 1.182 322 P CA 0.321 63.521 63.100 0.167 0.000 0.761 322 P CB 0.093 31.860 31.700 0.112 0.000 0.795 323 Y N 3.152 123.397 120.300 -0.091 0.000 2.328 323 Y HA 0.295 4.118 4.550 -1.211 0.000 0.333 323 Y C -0.343 175.477 175.900 -0.134 0.000 0.958 323 Y CA -1.636 56.266 58.100 -0.329 0.000 1.167 323 Y CB 0.721 38.932 38.460 -0.415 0.000 1.151 323 Y HN 0.244 nan 8.280 nan 0.000 0.470 324 D N 5.411 125.553 120.400 -0.430 0.000 2.393 324 D HA 0.099 4.458 4.640 -0.468 0.000 0.232 324 D C -0.391 175.611 176.300 -0.497 0.000 1.192 324 D CA 0.020 53.825 54.000 -0.326 0.000 0.882 324 D CB 0.633 41.369 40.800 -0.107 0.000 1.038 324 D HN 0.785 nan 8.370 nan 0.000 0.499 325 Q N 1.512 121.053 119.800 -0.431 0.000 2.211 325 Q HA 0.141 4.200 4.340 -0.468 0.000 0.301 325 Q C 1.024 176.856 176.000 -0.278 0.000 0.884 325 Q CA -0.427 55.174 55.803 -0.336 0.000 1.115 325 Q CB 0.260 28.767 28.738 -0.386 0.000 1.217 325 Q HN 0.308 nan 8.270 nan 0.000 0.451 326 S N 0.595 116.241 115.700 -0.091 0.000 2.442 326 S HA -0.220 3.970 4.470 -0.468 0.000 0.236 326 S C 1.673 176.273 174.600 0.001 0.000 1.007 326 S CA 0.857 59.028 58.200 -0.048 0.000 0.965 326 S CB -0.820 62.387 63.200 0.012 0.000 0.773 326 S HN 0.667 nan 8.310 nan 0.000 0.504 327 F N 2.383 122.413 119.950 0.133 0.000 2.250 327 F HA 0.067 4.290 4.527 -0.507 0.000 0.301 327 F C 2.015 177.995 175.800 0.300 0.000 1.077 327 F CA 1.092 59.268 58.000 0.292 0.000 1.348 327 F CB -0.730 38.590 39.000 0.534 0.000 1.040 327 F HN 0.055 nan 8.300 nan 0.000 0.509 328 E N 1.113 120.786 120.200 -0.879 0.000 2.160 328 E HA -0.192 3.878 4.350 -0.468 0.000 0.195 328 E C 2.311 178.834 176.600 -0.128 0.000 0.991 328 E CA 1.617 57.667 56.400 -0.584 0.000 0.810 328 E CB -0.531 28.817 29.700 -0.587 0.000 0.742 328 E HN 0.660 nan 8.360 nan 0.000 0.466 329 S N 0.104 115.765 115.700 -0.066 0.000 2.593 329 S HA 0.084 4.273 4.470 -0.468 0.000 0.217 329 S C 0.890 175.536 174.600 0.077 0.000 0.966 329 S CA -0.232 57.972 58.200 0.005 0.000 0.914 329 S CB 0.129 63.320 63.200 -0.015 0.000 0.776 329 S HN 0.026 nan 8.310 nan 0.000 0.523 330 R N 1.459 122.060 120.500 0.169 0.000 2.459 330 R HA 0.438 4.498 4.340 -0.468 0.000 0.281 330 R C -1.239 175.227 176.300 0.276 0.000 1.050 330 R CA -0.466 55.742 56.100 0.180 0.000 1.055 330 R CB 0.383 30.765 30.300 0.135 0.000 1.045 330 R HN 0.234 nan 8.270 nan 0.000 0.495 331 D N 3.363 123.853 120.400 0.150 0.000 2.446 331 D HA 0.300 4.659 4.640 -0.468 0.000 0.251 331 D C -0.269 176.062 176.300 0.052 0.000 1.137 331 D CA -0.173 53.931 54.000 0.174 0.000 0.890 331 D CB 1.109 41.972 40.800 0.105 0.000 1.071 331 D HN 0.214 nan 8.370 nan 0.000 0.528 332 L N 0.589 121.818 121.223 0.010 0.000 2.286 332 L HA 0.553 4.612 4.340 -0.468 0.000 0.265 332 L C 0.463 177.259 176.870 -0.124 0.000 1.012 332 L CA -1.133 53.517 54.840 -0.318 0.000 0.818 332 L CB 1.520 42.946 42.059 -1.054 0.000 1.337 332 L HN -0.010 nan 8.230 nan 0.000 0.438 333 L N 0.652 121.782 121.223 -0.156 0.000 2.468 333 L HA 0.254 4.314 4.340 -0.468 0.000 0.254 333 L C 1.332 178.243 176.870 0.069 0.000 1.171 333 L CA -0.348 54.486 54.840 -0.010 0.000 0.809 333 L CB 0.892 42.927 42.059 -0.040 0.000 1.155 333 L HN 0.583 nan 8.230 nan 0.000 0.473 334 I N 0.373 121.031 120.570 0.147 0.000 2.151 334 I HA -0.307 3.583 4.170 -0.468 0.000 0.243 334 I C 1.722 177.896 176.117 0.095 0.000 1.080 334 I CA 1.442 62.863 61.300 0.202 0.000 1.339 334 I CB -0.199 37.885 38.000 0.140 0.000 1.039 334 I HN 0.720 nan 8.210 nan 0.000 0.409 335 D N 0.468 120.867 120.400 -0.002 0.000 2.218 335 D HA -0.158 4.201 4.640 -0.468 0.000 0.204 335 D C 2.113 178.358 176.300 -0.093 0.000 0.976 335 D CA 1.026 54.986 54.000 -0.067 0.000 0.853 335 D CB -0.106 40.652 40.800 -0.069 0.000 0.939 335 D HN 0.455 nan 8.370 nan 0.000 0.481 336 E N -0.693 119.430 120.200 -0.129 0.000 2.046 336 E HA -0.114 3.955 4.350 -0.468 0.000 0.190 336 E C 2.082 178.537 176.600 -0.241 0.000 0.982 336 E CA 0.583 56.839 56.400 -0.239 0.000 0.800 336 E CB -0.168 29.311 29.700 -0.369 0.000 0.756 336 E HN 0.403 nan 8.360 nan 0.000 0.449 337 W N 1.594 122.839 121.300 -0.092 0.000 2.363 337 W HA -0.144 4.228 4.660 -0.480 0.000 0.296 337 W C 2.463 178.949 176.519 -0.054 0.000 1.212 337 W CA 0.724 58.005 57.345 -0.107 0.000 1.260 337 W CB 0.064 29.531 29.460 0.013 0.000 1.131 337 W HN 0.016 nan 8.180 nan 0.000 0.530 338 K N 0.241 120.688 120.400 0.078 0.000 2.057 338 K HA -0.195 3.844 4.320 -0.468 0.000 0.207 338 K C 2.330 178.931 176.600 0.002 0.000 1.049 338 K CA 1.786 57.899 56.287 -0.289 0.000 0.931 338 K CB -0.530 31.563 32.500 -0.679 0.000 0.714 338 K HN -0.065 nan 8.250 nan 0.000 0.440 339 S N 0.326 116.019 115.700 -0.012 0.000 2.368 339 S HA -0.079 4.110 4.470 -0.468 0.000 0.225 339 S C 1.863 176.523 174.600 0.100 0.000 1.030 339 S CA 1.168 59.392 58.200 0.039 0.000 0.999 339 S CB -0.276 62.907 63.200 -0.029 0.000 0.844 339 S HN 0.361 nan 8.310 nan 0.000 0.459 340 L N 0.681 121.925 121.223 0.036 0.000 2.046 340 L HA -0.101 3.958 4.340 -0.468 0.000 0.208 340 L C 2.769 179.813 176.870 0.289 0.000 1.077 340 L CA 1.598 56.465 54.840 0.044 0.000 0.747 340 L CB -0.997 40.870 42.059 -0.321 0.000 0.896 340 L HN 0.325 nan 8.230 nan 0.000 0.432 341 T N -1.550 113.245 114.554 0.401 0.000 2.777 341 T HA -0.236 3.833 4.350 -0.468 0.000 0.266 341 T C 1.714 176.643 174.700 0.381 0.000 1.040 341 T CA 1.261 63.687 62.100 0.544 0.000 1.141 341 T CB -0.362 68.935 68.868 0.715 0.000 0.868 341 T HN 0.251 nan 8.240 nan 0.000 0.444 342 Y N 2.471 122.854 120.300 0.138 0.000 2.165 342 Y HA -0.190 4.080 4.550 -0.466 0.000 0.286 342 Y C 2.062 177.898 175.900 -0.108 0.000 1.155 342 Y CA 1.292 59.229 58.100 -0.272 0.000 1.164 342 Y CB -0.551 37.672 38.460 -0.394 0.000 0.978 342 Y HN 0.157 nan 8.280 nan 0.000 0.513 343 D N 0.030 120.445 120.400 0.026 0.000 2.116 343 D HA -0.190 4.169 4.640 -0.468 0.000 0.193 343 D C 1.995 178.291 176.300 -0.008 0.000 0.998 343 D CA 1.723 55.717 54.000 -0.010 0.000 0.836 343 D CB -0.212 40.637 40.800 0.081 0.000 0.951 343 D HN 0.480 nan 8.370 nan 0.000 0.449 344 E N 0.295 120.545 120.200 0.083 0.000 2.204 344 E HA -0.067 4.002 4.350 -0.468 0.000 0.194 344 E C 2.412 179.056 176.600 0.072 0.000 0.989 344 E CA 0.184 56.645 56.400 0.102 0.000 0.824 344 E CB -0.003 29.779 29.700 0.137 0.000 0.756 344 E HN 0.191 nan 8.360 nan 0.000 0.477 345 V N 2.739 122.646 119.914 -0.011 0.000 2.307 345 V HA -0.221 3.619 4.120 -0.468 0.000 0.245 345 V C 2.569 178.632 176.094 -0.052 0.000 1.045 345 V CA 1.694 63.971 62.300 -0.040 0.000 1.024 345 V CB -0.677 31.078 31.823 -0.113 0.000 0.651 345 V HN 0.326 nan 8.190 nan 0.000 0.449 346 I N 0.541 120.975 120.570 -0.228 0.000 2.361 346 I HA -0.138 3.751 4.170 -0.468 0.000 0.251 346 I C 2.305 178.404 176.117 -0.030 0.000 1.133 346 I CA 2.144 63.335 61.300 -0.183 0.000 1.413 346 I CB -0.782 37.011 38.000 -0.345 0.000 1.073 346 I HN 0.447 nan 8.210 nan 0.000 0.424 347 S N 0.377 116.081 115.700 0.008 0.000 2.603 347 S HA 0.041 4.230 4.470 -0.468 0.000 0.220 347 S C 0.676 175.329 174.600 0.087 0.000 0.967 347 S CA -0.575 57.650 58.200 0.041 0.000 0.920 347 S CB -0.951 62.274 63.200 0.041 0.000 0.773 347 S HN 0.450 nan 8.310 nan 0.000 0.529 348 F N 3.042 122.991 119.950 -0.001 0.000 2.578 348 F HA 0.398 4.633 4.527 -0.486 0.000 0.376 348 F C -0.415 175.400 175.800 0.025 0.000 1.085 348 F CA -0.330 57.683 58.000 0.021 0.000 1.260 348 F CB 0.623 39.642 39.000 0.033 0.000 1.095 348 F HN -0.063 nan 8.300 nan 0.000 0.573 349 V N 8.507 127.913 119.914 -0.847 0.000 2.378 349 V HA 0.331 4.170 4.120 -0.468 0.000 0.288 349 V C -1.925 173.552 176.094 -1.027 0.000 1.016 349 V CA -1.724 60.176 62.300 -0.666 0.000 0.840 349 V CB 1.239 32.875 31.823 -0.312 0.000 0.994 349 V HN 0.691 nan 8.190 nan 0.000 0.431 350 P HA 0.196 nan 4.420 nan 0.000 0.269 350 P C -2.558 174.627 177.300 -0.192 0.000 1.215 350 P CA -1.107 61.794 63.100 -0.333 0.000 0.780 350 P CB -0.219 31.494 31.700 0.021 0.000 0.898 351 P HA 0.172 nan 4.420 nan 0.000 0.265 351 P C -2.364 174.925 177.300 -0.018 0.000 1.193 351 P CA -0.774 62.311 63.100 -0.024 0.000 0.765 351 P CB -0.857 30.867 31.700 0.041 0.000 0.823 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.090 63.100 -0.017 0.000 0.800 352 P CB 0.000 31.688 31.700 -0.021 0.000 0.726