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 1t3c_1_A DATA FIRST_RESID 1 DATA SEQUENCE PKINSFNYND PVNDRTILYI KPGGCQEFYK SFNIMKNIWI IPERNVIGTT DATA SEQUENCE PQDFHPPTSL KNGDSSYYDP NYLQSDEEKD RFLKIVTKIF NRINNNLSGG DATA SEQUENCE ILLEELSKAN PYLGNDNTPD NQFHIGDASA VEIKFSNGSQ DILLPNVIIM DATA SEQUENCE GAEPDLFETN SSNISLRNNY MPSNHGFGSI AIVTFSPEYS FRFNDNSMNE DATA SEQUENCE FIQDPALTLM HQLIHSLHGL YGAKGITTKY TITQKQNPLI TNIRGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTEFDLAT KFQVKCRQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIRF C 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.299 177.300 -0.001 0.000 1.155 1 P CA 0.000 63.104 63.100 0.006 0.000 0.800 1 P CB 0.000 31.710 31.700 0.016 0.000 0.726 2 K N 0.696 121.085 120.400 -0.018 0.000 2.156 2 K HA 0.540 4.860 4.320 0.001 0.000 0.271 2 K C -0.004 176.566 176.600 -0.050 0.000 0.995 2 K CA -0.582 55.684 56.287 -0.035 0.000 0.890 2 K CB 1.030 33.501 32.500 -0.048 0.000 1.073 2 K HN 0.377 nan 8.250 nan 0.000 0.454 3 I N 2.806 123.341 120.570 -0.058 0.000 2.359 3 I HA 0.182 4.352 4.170 0.001 0.000 0.294 3 I C 0.075 176.086 176.117 -0.178 0.000 0.987 3 I CA -0.764 60.483 61.300 -0.088 0.000 1.225 3 I CB 0.968 38.950 38.000 -0.029 0.000 1.366 3 I HN 0.300 nan 8.210 nan 0.000 0.466 4 N N 4.315 122.853 118.700 -0.270 0.000 2.419 4 N HA 0.239 4.980 4.740 0.001 0.000 0.264 4 N C -0.561 174.562 175.510 -0.645 0.000 1.031 4 N CA -0.163 52.584 53.050 -0.504 0.000 0.951 4 N CB 1.449 39.569 38.487 -0.612 0.000 1.101 4 N HN 0.396 nan 8.380 nan 0.000 0.488 5 S N 2.439 117.778 115.700 -0.603 0.000 2.422 5 S HA 0.533 5.003 4.470 0.001 0.000 0.308 5 S C -0.533 173.757 174.600 -0.517 0.000 1.097 5 S CA -0.505 57.438 58.200 -0.428 0.000 1.099 5 S CB 0.113 63.178 63.200 -0.225 0.000 0.976 5 S HN 0.289 nan 8.310 nan 0.000 0.471 6 F N 1.750 121.640 119.950 -0.100 0.000 2.575 6 F HA 0.507 5.035 4.527 0.001 0.000 0.330 6 F C 0.725 176.440 175.800 -0.141 0.000 1.056 6 F CA -1.130 56.818 58.000 -0.086 0.000 0.964 6 F CB 1.186 40.151 39.000 -0.058 0.000 1.258 6 F HN 0.337 nan 8.300 nan 0.000 0.484 7 N N 0.176 118.970 118.700 0.157 0.000 2.417 7 N HA 0.087 4.828 4.740 0.001 0.000 0.300 7 N C 0.357 175.899 175.510 0.054 0.000 1.102 7 N CA -0.490 52.605 53.050 0.074 0.000 0.886 7 N CB 1.379 39.925 38.487 0.099 0.000 1.203 7 N HN 0.685 nan 8.380 nan 0.000 0.496 8 Y N 2.594 122.845 120.300 -0.082 0.000 2.256 8 Y HA -0.203 4.348 4.550 0.001 0.000 0.288 8 Y C 1.669 177.718 175.900 0.249 0.000 1.155 8 Y CA 1.864 59.970 58.100 0.010 0.000 1.203 8 Y CB -0.010 38.474 38.460 0.040 0.000 0.980 8 Y HN 0.616 nan 8.280 nan 0.000 0.530 9 N N -0.737 118.059 118.700 0.161 0.000 2.449 9 N HA -0.048 4.693 4.740 0.001 0.000 0.191 9 N C -0.767 174.782 175.510 0.065 0.000 1.161 9 N CA 0.368 53.470 53.050 0.087 0.000 0.863 9 N CB -0.694 37.867 38.487 0.123 0.000 0.980 9 N HN 0.085 nan 8.380 nan 0.000 0.458 10 D N 2.705 123.175 120.400 0.116 0.000 2.458 10 D HA 0.088 4.729 4.640 0.001 0.000 0.243 10 D C -2.044 174.265 176.300 0.016 0.000 1.146 10 D CA -1.082 52.986 54.000 0.112 0.000 0.877 10 D CB 0.719 41.653 40.800 0.223 0.000 1.176 10 D HN 0.289 nan 8.370 nan 0.000 0.461 11 P HA -0.034 nan 4.420 nan 0.000 0.269 11 P C -0.181 177.053 177.300 -0.110 0.000 1.209 11 P CA -0.366 62.707 63.100 -0.044 0.000 0.776 11 P CB 0.640 32.335 31.700 -0.008 0.000 0.876 12 V N 3.353 123.172 119.914 -0.157 0.000 2.599 12 V HA -0.082 4.038 4.120 0.001 0.000 0.300 12 V C 1.560 177.592 176.094 -0.102 0.000 1.034 12 V CA 0.756 62.922 62.300 -0.224 0.000 1.115 12 V CB -0.508 31.173 31.823 -0.238 0.000 0.934 12 V HN 0.736 nan 8.190 nan 0.000 0.485 13 N N 1.253 119.900 118.700 -0.088 0.000 2.170 13 N HA 0.087 4.827 4.740 0.001 0.000 0.222 13 N C 0.161 175.678 175.510 0.013 0.000 1.218 13 N CA -0.096 52.939 53.050 -0.025 0.000 0.889 13 N CB 0.220 38.701 38.487 -0.010 0.000 1.083 13 N HN 0.591 nan 8.380 nan 0.000 0.520 14 D N -0.328 120.102 120.400 0.050 0.000 3.039 14 D HA -0.217 4.424 4.640 0.001 0.000 0.222 14 D C 0.711 177.134 176.300 0.205 0.000 1.179 14 D CA 0.846 54.969 54.000 0.205 0.000 0.880 14 D CB -0.606 40.271 40.800 0.129 0.000 1.115 14 D HN 0.613 nan 8.370 nan 0.000 0.416 15 R N -1.279 119.306 120.500 0.142 0.000 3.007 15 R HA 0.116 4.456 4.340 0.001 0.000 0.162 15 R C 2.114 178.549 176.300 0.225 0.000 1.083 15 R CA 0.921 57.119 56.100 0.164 0.000 1.093 15 R CB -0.304 30.049 30.300 0.088 0.000 1.305 15 R HN 0.183 nan 8.270 nan 0.000 0.511 16 T N -1.205 113.406 114.554 0.094 0.000 3.022 16 T HA 0.420 4.770 4.350 0.001 0.000 0.250 16 T C 0.737 175.307 174.700 -0.217 0.000 1.060 16 T CA 0.086 62.151 62.100 -0.058 0.000 1.013 16 T CB 0.328 69.208 68.868 0.020 0.000 0.982 16 T HN -0.031 nan 8.240 nan 0.000 0.508 17 I N 2.595 123.061 120.570 -0.173 0.000 2.468 17 I HA 0.528 4.699 4.170 0.001 0.000 0.284 17 I C -1.259 174.663 176.117 -0.324 0.000 1.038 17 I CA -1.192 59.850 61.300 -0.431 0.000 1.083 17 I CB 1.711 39.351 38.000 -0.600 0.000 1.223 17 I HN 0.139 nan 8.210 nan 0.000 0.443 18 L N 3.664 124.674 121.223 -0.354 0.000 2.816 18 L HA 0.618 4.958 4.340 0.001 0.000 0.262 18 L C -1.588 174.925 176.870 -0.595 0.000 1.106 18 L CA -1.095 53.471 54.840 -0.457 0.000 0.973 18 L CB 0.525 42.459 42.059 -0.209 0.000 1.570 18 L HN 0.159 nan 8.230 nan 0.000 0.379 19 Y N 0.723 120.898 120.300 -0.207 0.000 2.320 19 Y HA 0.796 5.346 4.550 0.001 0.000 0.334 19 Y C -0.087 175.812 175.900 -0.001 0.000 1.055 19 Y CA -0.427 57.614 58.100 -0.099 0.000 1.143 19 Y CB 1.317 39.692 38.460 -0.141 0.000 1.193 19 Y HN 0.328 nan 8.280 nan 0.000 0.477 20 I N 3.367 124.085 120.570 0.247 0.000 2.545 20 I HA 0.366 4.537 4.170 0.001 0.000 0.292 20 I C -0.603 175.566 176.117 0.086 0.000 1.040 20 I CA -1.132 60.257 61.300 0.150 0.000 1.068 20 I CB 2.253 40.234 38.000 -0.031 0.000 1.251 20 I HN 0.458 nan 8.210 nan 0.000 0.424 21 K N 7.628 127.913 120.400 -0.192 0.000 2.473 21 K HA 0.487 4.808 4.320 0.001 0.000 0.246 21 K C -2.708 173.763 176.600 -0.216 0.000 1.011 21 K CA -1.547 54.442 56.287 -0.495 0.000 0.984 21 K CB 1.362 33.112 32.500 -1.248 0.000 1.250 21 K HN 0.156 nan 8.250 nan 0.000 0.454 22 P HA 0.031 nan 4.420 nan 0.000 0.271 22 P C -0.194 177.086 177.300 -0.033 0.000 1.233 22 P CA -0.274 62.824 63.100 -0.004 0.000 0.789 22 P CB 0.594 32.339 31.700 0.075 0.000 0.951 23 G N 0.060 108.851 108.800 -0.014 0.000 2.343 23 G HA2 0.368 4.329 3.960 0.001 0.000 0.254 23 G HA3 0.368 4.329 3.960 0.001 0.000 0.254 23 G C 0.872 175.774 174.900 0.005 0.000 1.277 23 G CA 0.269 45.361 45.100 -0.014 0.000 0.909 23 G HN 0.861 nan 8.290 nan 0.000 0.502 24 G N 0.105 108.902 108.800 -0.006 0.000 2.159 24 G HA2 -0.230 3.731 3.960 0.001 0.000 0.227 24 G HA3 -0.230 3.731 3.960 0.001 0.000 0.227 24 G C 0.349 175.259 174.900 0.017 0.000 0.986 24 G CA 0.235 45.342 45.100 0.013 0.000 0.651 24 G HN 0.967 nan 8.290 nan 0.000 0.523 25 C N -0.326 118.969 119.300 -0.010 0.000 2.529 25 C HA 0.704 5.165 4.460 0.001 0.000 0.329 25 C C 1.156 176.080 174.990 -0.111 0.000 1.194 25 C CA -0.408 58.604 59.018 -0.010 0.000 1.779 25 C CB 1.856 29.632 27.740 0.061 0.000 2.322 25 C HN 0.480 nan 8.230 nan 0.000 0.500 26 Q N 0.441 120.171 119.800 -0.116 0.000 2.282 26 Q HA 0.169 4.509 4.340 0.001 0.000 0.206 26 Q C 0.421 176.273 176.000 -0.247 0.000 0.878 26 Q CA 0.474 56.185 55.803 -0.153 0.000 0.944 26 Q CB 0.223 28.910 28.738 -0.084 0.000 1.100 26 Q HN 0.884 nan 8.270 nan 0.000 0.509 27 E N -1.481 118.486 120.200 -0.388 0.000 2.456 27 E HA 0.412 4.763 4.350 0.001 0.000 0.276 27 E C -1.172 174.944 176.600 -0.807 0.000 0.981 27 E CA -0.959 55.146 56.400 -0.491 0.000 0.814 27 E CB 0.786 30.268 29.700 -0.364 0.000 1.382 27 E HN -0.136 nan 8.360 nan 0.000 0.459 28 F N 0.625 120.291 119.950 -0.473 0.000 2.394 28 F HA 0.384 4.912 4.527 0.001 0.000 0.340 28 F C -0.599 174.976 175.800 -0.375 0.000 1.105 28 F CA -0.266 57.512 58.000 -0.369 0.000 1.124 28 F CB 0.805 39.676 39.000 -0.214 0.000 1.145 28 F HN 0.318 nan 8.300 nan 0.000 0.505 29 Y N 1.293 121.754 120.300 0.269 0.000 2.393 29 Y HA 0.317 4.868 4.550 0.001 0.000 0.341 29 Y C 0.034 176.096 175.900 0.270 0.000 0.988 29 Y CA -1.613 56.639 58.100 0.254 0.000 1.078 29 Y CB 1.335 39.891 38.460 0.159 0.000 1.203 29 Y HN 0.415 nan 8.280 nan 0.000 0.453 30 K N 2.020 122.669 120.400 0.416 0.000 2.447 30 K HA 0.286 4.606 4.320 0.001 0.000 0.281 30 K C -0.697 175.868 176.600 -0.059 0.000 1.031 30 K CA 0.429 56.679 56.287 -0.063 0.000 1.019 30 K CB 0.248 32.660 32.500 -0.145 0.000 0.918 30 K HN 0.746 nan 8.250 nan 0.000 0.476 31 S N 3.166 118.669 115.700 -0.328 0.000 2.568 31 S HA 0.598 5.069 4.470 0.001 0.000 0.293 31 S C -1.285 173.083 174.600 -0.386 0.000 1.089 31 S CA -0.714 57.444 58.200 -0.070 0.000 0.945 31 S CB 0.825 64.117 63.200 0.154 0.000 1.077 31 S HN 0.453 nan 8.310 nan 0.000 0.485 32 F N 1.608 121.651 119.950 0.155 0.000 2.518 32 F HA 0.417 4.944 4.527 0.001 0.000 0.323 32 F C 0.302 175.893 175.800 -0.350 0.000 1.129 32 F CA -0.976 56.880 58.000 -0.239 0.000 0.920 32 F CB 1.140 39.952 39.000 -0.313 0.000 1.160 32 F HN 0.403 nan 8.300 nan 0.000 0.440 33 N N 3.891 122.128 118.700 -0.773 0.000 2.663 33 N HA 0.110 4.851 4.740 0.001 0.000 0.250 33 N C 0.957 176.282 175.510 -0.309 0.000 1.129 33 N CA 0.135 52.444 53.050 -1.234 0.000 0.995 33 N CB 0.202 37.641 38.487 -1.748 0.000 1.324 33 N HN 0.838 nan 8.380 nan 0.000 0.512 34 I N 2.320 122.756 120.570 -0.223 0.000 2.264 34 I HA -0.160 4.011 4.170 0.001 0.000 0.248 34 I C 0.520 176.495 176.117 -0.236 0.000 1.111 34 I CA 1.152 62.337 61.300 -0.191 0.000 1.382 34 I CB 0.132 37.863 38.000 -0.447 0.000 1.060 34 I HN 0.610 nan 8.210 nan 0.000 0.418 35 M N -1.862 117.587 119.600 -0.252 0.000 2.833 35 M HA 0.358 4.839 4.480 0.001 0.000 0.270 35 M C -0.505 175.713 176.300 -0.136 0.000 1.209 35 M CA -1.160 54.048 55.300 -0.152 0.000 0.826 35 M CB 0.878 33.436 32.600 -0.070 0.000 1.657 35 M HN -0.401 nan 8.290 nan 0.000 0.492 36 K N 2.235 122.593 120.400 -0.069 0.000 2.441 36 K HA -0.002 4.318 4.320 0.001 0.000 0.273 36 K C -0.118 176.488 176.600 0.011 0.000 1.090 36 K CA 1.431 57.700 56.287 -0.030 0.000 1.158 36 K CB -0.599 31.894 32.500 -0.011 0.000 0.847 36 K HN 0.815 nan 8.250 nan 0.000 0.483 37 N N 1.956 120.692 118.700 0.059 0.000 2.778 37 N HA -0.242 4.498 4.740 0.001 0.000 0.249 37 N C -0.833 174.805 175.510 0.212 0.000 1.069 37 N CA 1.441 54.595 53.050 0.173 0.000 0.831 37 N CB -1.197 37.367 38.487 0.128 0.000 1.142 37 N HN 0.569 nan 8.380 nan 0.000 0.573 38 I N -0.136 120.478 120.570 0.072 0.000 2.466 38 I HA 0.362 4.532 4.170 0.001 0.000 0.289 38 I C -0.516 175.557 176.117 -0.073 0.000 1.026 38 I CA -0.637 60.722 61.300 0.099 0.000 1.078 38 I CB 1.098 39.135 38.000 0.060 0.000 1.249 38 I HN -0.109 nan 8.210 nan 0.000 0.429 39 W N 6.355 127.685 121.300 0.051 0.000 2.761 39 W HA 0.644 5.305 4.660 0.001 0.000 0.340 39 W C -0.590 175.986 176.519 0.095 0.000 1.072 39 W CA -0.388 56.995 57.345 0.063 0.000 1.215 39 W CB 1.478 30.976 29.460 0.064 0.000 1.420 39 W HN 0.124 nan 8.180 nan 0.000 0.519 40 I N 3.987 124.764 120.570 0.346 0.000 2.378 40 I HA 0.382 4.552 4.170 0.001 0.000 0.291 40 I C -0.483 175.901 176.117 0.445 0.000 0.992 40 I CA -0.863 60.637 61.300 0.333 0.000 1.154 40 I CB 1.062 39.188 38.000 0.209 0.000 1.315 40 I HN 0.179 nan 8.210 nan 0.000 0.448 41 I N 8.166 128.972 120.570 0.392 0.000 2.405 41 I HA 0.272 4.443 4.170 0.001 0.000 0.280 41 I C -2.216 174.082 176.117 0.301 0.000 1.027 41 I CA -1.769 59.729 61.300 0.330 0.000 1.161 41 I CB 1.374 39.481 38.000 0.178 0.000 1.300 41 I HN 0.264 nan 8.210 nan 0.000 0.463 42 P HA 0.100 nan 4.420 nan 0.000 0.231 42 P C -0.694 176.547 177.300 -0.098 0.000 1.756 42 P CA 0.433 63.705 63.100 0.287 0.000 0.990 42 P CB -0.016 31.892 31.700 0.345 0.000 1.973 43 E N 0.950 120.990 120.200 -0.266 0.000 2.383 43 E HA 0.328 4.678 4.350 0.001 0.000 0.275 43 E C -0.050 176.291 176.600 -0.431 0.000 0.918 43 E CA -0.977 55.174 56.400 -0.414 0.000 0.764 43 E CB 1.652 30.959 29.700 -0.654 0.000 1.252 43 E HN 0.052 nan 8.360 nan 0.000 0.449 44 R N 1.522 121.782 120.500 -0.400 0.000 2.623 44 R HA 0.073 4.413 4.340 0.001 0.000 0.271 44 R C 0.385 176.596 176.300 -0.149 0.000 1.043 44 R CA -0.155 55.795 56.100 -0.250 0.000 1.083 44 R CB -0.088 30.057 30.300 -0.258 0.000 0.974 44 R HN 0.374 nan 8.270 nan 0.000 0.436 45 N N 2.633 121.338 118.700 0.008 0.000 2.415 45 N HA -0.013 4.728 4.740 0.001 0.000 0.250 45 N C 0.772 176.400 175.510 0.196 0.000 1.127 45 N CA -0.070 53.012 53.050 0.053 0.000 0.945 45 N CB 0.737 39.269 38.487 0.076 0.000 1.196 45 N HN 0.422 nan 8.380 nan 0.000 0.499 46 V N 2.427 122.430 119.914 0.148 0.000 3.649 46 V HA 0.301 4.422 4.120 0.001 0.000 0.275 46 V C 1.080 177.279 176.094 0.176 0.000 1.281 46 V CA -0.154 62.295 62.300 0.250 0.000 1.143 46 V CB -0.735 31.160 31.823 0.120 0.000 0.892 46 V HN 0.418 nan 8.190 nan 0.000 0.441 47 I N 3.043 123.686 120.570 0.121 0.000 2.821 47 I HA 0.279 4.449 4.170 0.001 0.000 0.294 47 I C 1.601 177.766 176.117 0.079 0.000 1.210 47 I CA 1.568 62.922 61.300 0.089 0.000 1.430 47 I CB -0.237 37.807 38.000 0.073 0.000 1.356 47 I HN 0.526 nan 8.210 nan 0.000 0.563 48 G N 3.816 112.655 108.800 0.066 0.000 2.198 48 G HA2 -0.253 3.708 3.960 0.001 0.000 0.260 48 G HA3 -0.253 3.708 3.960 0.001 0.000 0.260 48 G C 0.186 175.118 174.900 0.054 0.000 1.025 48 G CA 0.518 45.649 45.100 0.051 0.000 0.769 48 G HN 0.940 nan 8.290 nan 0.000 0.507 49 T N -3.557 111.052 114.554 0.092 0.000 2.888 49 T HA 0.800 5.151 4.350 0.001 0.000 0.288 49 T C -0.383 174.403 174.700 0.144 0.000 1.063 49 T CA 0.092 62.258 62.100 0.111 0.000 1.010 49 T CB 2.721 71.700 68.868 0.186 0.000 1.214 49 T HN 0.429 nan 8.240 nan 0.000 0.533 50 T N 2.403 117.050 114.554 0.156 0.000 2.861 50 T HA 0.478 4.829 4.350 0.001 0.000 0.287 50 T C -2.000 172.846 174.700 0.242 0.000 1.003 50 T CA -1.377 60.813 62.100 0.149 0.000 0.977 50 T CB 1.663 70.586 68.868 0.092 0.000 0.996 50 T HN 0.349 nan 8.240 nan 0.000 0.448 51 P HA -0.229 nan 4.420 nan 0.000 0.220 51 P C 1.759 179.263 177.300 0.339 0.000 1.155 51 P CA 1.237 64.475 63.100 0.230 0.000 0.880 51 P CB 0.228 32.002 31.700 0.122 0.000 0.790 52 Q N -0.720 119.232 119.800 0.254 0.000 2.124 52 Q HA -0.173 4.168 4.340 0.001 0.000 0.202 52 Q C 1.744 177.887 176.000 0.237 0.000 0.977 52 Q CA 1.325 57.285 55.803 0.262 0.000 0.850 52 Q CB -1.130 27.669 28.738 0.102 0.000 0.901 52 Q HN 0.381 nan 8.270 nan 0.000 0.429 53 D N -0.183 120.316 120.400 0.165 0.000 2.203 53 D HA -0.173 4.467 4.640 0.001 0.000 0.199 53 D C 1.461 177.752 176.300 -0.016 0.000 0.997 53 D CA 0.938 54.956 54.000 0.031 0.000 0.863 53 D CB -0.264 40.496 40.800 -0.066 0.000 0.928 53 D HN 0.272 nan 8.370 nan 0.000 0.458 54 F N 0.096 120.090 119.950 0.074 0.000 2.661 54 F HA -0.011 4.516 4.527 0.001 0.000 0.298 54 F C 1.374 177.152 175.800 -0.036 0.000 1.137 54 F CA 0.404 58.417 58.000 0.021 0.000 1.454 54 F CB -0.117 38.824 39.000 -0.099 0.000 1.103 54 F HN -0.071 nan 8.300 nan 0.000 0.577 55 H N 1.053 120.213 119.070 0.150 0.000 2.610 55 H HA 0.162 4.719 4.556 0.001 0.000 0.336 55 H C -2.026 173.219 175.328 -0.137 0.000 1.087 55 H CA -1.883 54.182 56.048 0.028 0.000 1.405 55 H CB 0.555 30.317 29.762 -0.001 0.000 1.460 55 H HN -0.218 nan 8.280 nan 0.000 0.538 56 P HA -0.034 nan 4.420 nan 0.000 0.262 56 P C -1.831 175.243 177.300 -0.375 0.000 1.182 56 P CA -0.695 62.206 63.100 -0.332 0.000 0.761 56 P CB 0.302 31.920 31.700 -0.137 0.000 0.795 57 P HA -0.060 nan 4.420 nan 0.000 0.221 57 P C 0.208 177.380 177.300 -0.213 0.000 1.150 57 P CA 1.349 64.225 63.100 -0.373 0.000 0.800 57 P CB 0.232 31.677 31.700 -0.425 0.000 0.787 58 T N -6.282 108.157 114.554 -0.193 0.000 2.853 58 T HA 0.450 4.801 4.350 0.001 0.000 0.311 58 T C 0.531 175.187 174.700 -0.074 0.000 1.307 58 T CA -0.495 61.543 62.100 -0.104 0.000 1.019 58 T CB 1.382 70.205 68.868 -0.076 0.000 1.264 58 T HN -0.352 nan 8.240 nan 0.000 0.497 59 S N 0.471 116.147 115.700 -0.039 0.000 2.384 59 S HA 0.133 4.604 4.470 0.001 0.000 0.217 59 S C 1.843 176.447 174.600 0.007 0.000 1.041 59 S CA 0.264 58.456 58.200 -0.013 0.000 0.948 59 S CB -0.439 62.758 63.200 -0.005 0.000 0.872 59 S HN 0.577 nan 8.310 nan 0.000 0.512 60 L N 1.838 123.063 121.223 0.004 0.000 2.191 60 L HA 0.020 4.361 4.340 0.001 0.000 0.212 60 L C 1.733 178.612 176.870 0.016 0.000 1.103 60 L CA 1.669 56.517 54.840 0.012 0.000 0.769 60 L CB -0.461 41.603 42.059 0.007 0.000 0.908 60 L HN 0.175 nan 8.230 nan 0.000 0.438 61 K N -1.171 119.234 120.400 0.009 0.000 2.358 61 K HA 0.079 4.400 4.320 0.001 0.000 0.197 61 K C 0.392 177.010 176.600 0.031 0.000 1.025 61 K CA -0.302 55.994 56.287 0.014 0.000 1.104 61 K CB 0.036 32.536 32.500 0.001 0.000 0.855 61 K HN 0.113 nan 8.250 nan 0.000 0.531 62 N N 1.039 119.764 118.700 0.041 0.000 2.411 62 N HA -0.028 4.712 4.740 0.001 0.000 0.265 62 N C 0.812 176.420 175.510 0.164 0.000 1.266 62 N CA 1.602 54.703 53.050 0.086 0.000 0.889 62 N CB 0.488 39.022 38.487 0.078 0.000 1.069 62 N HN 0.362 nan 8.380 nan 0.000 0.476 63 G N 2.874 111.760 108.800 0.144 0.000 2.195 63 G HA2 -0.235 3.726 3.960 0.001 0.000 0.224 63 G HA3 -0.235 3.726 3.960 0.001 0.000 0.224 63 G C 0.707 175.703 174.900 0.159 0.000 0.990 63 G CA 0.296 45.447 45.100 0.086 0.000 0.639 63 G HN 0.594 nan 8.290 nan 0.000 0.514 64 D N 0.828 121.292 120.400 0.105 0.000 2.085 64 D HA 0.013 4.653 4.640 0.001 0.000 0.199 64 D C 2.721 179.108 176.300 0.145 0.000 0.981 64 D CA 2.218 56.273 54.000 0.092 0.000 0.834 64 D CB -0.206 40.621 40.800 0.045 0.000 0.992 64 D HN 0.665 nan 8.370 nan 0.000 0.457 65 S N -0.974 114.801 115.700 0.126 0.000 2.527 65 S HA 0.127 4.598 4.470 0.001 0.000 0.227 65 S C 0.818 175.511 174.600 0.156 0.000 1.059 65 S CA -0.033 58.244 58.200 0.128 0.000 0.919 65 S CB 0.434 63.670 63.200 0.060 0.000 0.805 65 S HN 0.180 nan 8.310 nan 0.000 0.500 66 S N -0.185 115.536 115.700 0.034 0.000 2.588 66 S HA 0.701 5.171 4.470 0.001 0.000 0.275 66 S C -1.737 172.577 174.600 -0.475 0.000 1.130 66 S CA -0.732 57.336 58.200 -0.220 0.000 0.855 66 S CB 1.495 64.671 63.200 -0.040 0.000 1.116 66 S HN 0.362 nan 8.310 nan 0.000 0.472 67 Y N 1.221 120.809 120.300 -1.186 0.000 2.327 67 Y HA 0.607 5.157 4.550 0.001 0.000 0.325 67 Y C -1.951 173.525 175.900 -0.706 0.000 0.999 67 Y CA -1.278 56.235 58.100 -0.978 0.000 1.195 67 Y CB 0.834 38.339 38.460 -1.592 0.000 1.132 67 Y HN 0.787 nan 8.280 nan 0.000 0.455 68 Y N 3.881 123.711 120.300 -0.784 0.000 2.387 68 Y HA 0.509 5.060 4.550 0.001 0.000 0.330 68 Y C -0.242 175.230 175.900 -0.713 0.000 1.133 68 Y CA -0.623 57.109 58.100 -0.614 0.000 1.152 68 Y CB 1.700 39.945 38.460 -0.359 0.000 1.215 68 Y HN 0.546 nan 8.280 nan 0.000 0.466 69 D N 3.404 123.610 120.400 -0.323 0.000 2.349 69 D HA 0.093 4.733 4.640 0.001 0.000 0.224 69 D C -2.345 173.915 176.300 -0.066 0.000 1.323 69 D CA -1.564 52.296 54.000 -0.233 0.000 0.917 69 D CB 1.344 41.955 40.800 -0.314 0.000 1.524 69 D HN 0.175 nan 8.370 nan 0.000 0.505 70 P HA -0.112 nan 4.420 nan 0.000 0.221 70 P C 0.539 177.777 177.300 -0.103 0.000 1.145 70 P CA 0.879 63.909 63.100 -0.117 0.000 0.795 70 P CB 0.307 31.772 31.700 -0.392 0.000 0.775 71 N N -1.864 116.805 118.700 -0.052 0.000 2.463 71 N HA -0.074 4.666 4.740 0.001 0.000 0.181 71 N C 0.471 175.992 175.510 0.018 0.000 1.078 71 N CA -0.337 52.698 53.050 -0.025 0.000 0.902 71 N CB -0.314 38.175 38.487 0.003 0.000 0.970 71 N HN 0.136 nan 8.380 nan 0.000 0.451 72 Y N 1.929 122.184 120.300 -0.076 0.000 2.526 72 Y HA 0.014 4.564 4.550 0.001 0.000 0.330 72 Y C 0.880 176.724 175.900 -0.095 0.000 1.156 72 Y CA -0.257 57.811 58.100 -0.053 0.000 1.419 72 Y CB 0.098 38.538 38.460 -0.032 0.000 1.250 72 Y HN 0.044 nan 8.280 nan 0.000 0.540 73 L N 4.798 125.613 121.223 -0.681 0.000 3.730 73 L HA -0.358 3.982 4.340 0.001 0.000 0.410 73 L C 0.451 177.086 176.870 -0.392 0.000 1.234 73 L CA 0.380 54.791 54.840 -0.715 0.000 0.911 73 L CB -0.526 40.883 42.059 -1.084 0.000 1.942 73 L HN 0.737 nan 8.230 nan 0.000 0.860 74 Q N -0.768 118.888 119.800 -0.239 0.000 2.287 74 Q HA 0.176 4.516 4.340 0.001 0.000 0.201 74 Q C 1.316 177.243 176.000 -0.122 0.000 0.946 74 Q CA 1.279 56.984 55.803 -0.163 0.000 0.868 74 Q CB 0.172 28.845 28.738 -0.109 0.000 0.967 74 Q HN 0.730 nan 8.270 nan 0.000 0.516 75 S N 0.923 116.563 115.700 -0.101 0.000 2.603 75 S HA 0.124 4.595 4.470 0.001 0.000 0.268 75 S C 0.470 174.997 174.600 -0.121 0.000 1.317 75 S CA -0.474 57.684 58.200 -0.070 0.000 1.012 75 S CB 1.064 64.244 63.200 -0.033 0.000 0.926 75 S HN -0.051 nan 8.310 nan 0.000 0.539 76 D N 0.928 121.281 120.400 -0.078 0.000 2.178 76 D HA -0.080 4.561 4.640 0.001 0.000 0.201 76 D C 1.748 177.968 176.300 -0.133 0.000 0.980 76 D CA 1.514 55.432 54.000 -0.138 0.000 0.842 76 D CB -0.260 40.608 40.800 0.113 0.000 0.948 76 D HN 0.845 nan 8.370 nan 0.000 0.472 77 E N 1.241 121.414 120.200 -0.044 0.000 2.110 77 E HA -0.175 4.175 4.350 0.001 0.000 0.193 77 E C 1.614 178.190 176.600 -0.040 0.000 0.988 77 E CA 1.305 57.697 56.400 -0.014 0.000 0.804 77 E CB -0.098 29.609 29.700 0.011 0.000 0.745 77 E HN 0.331 nan 8.360 nan 0.000 0.458 78 E N 0.047 120.204 120.200 -0.071 0.000 2.107 78 E HA -0.110 4.240 4.350 0.001 0.000 0.191 78 E C 2.042 178.576 176.600 -0.109 0.000 0.982 78 E CA 0.889 57.251 56.400 -0.063 0.000 0.809 78 E CB -0.019 29.625 29.700 -0.094 0.000 0.756 78 E HN 0.232 nan 8.360 nan 0.000 0.459 79 K N 0.768 121.016 120.400 -0.252 0.000 2.097 79 K HA -0.168 4.152 4.320 0.001 0.000 0.205 79 K C 1.831 178.317 176.600 -0.191 0.000 1.050 79 K CA 1.469 57.547 56.287 -0.348 0.000 0.938 79 K CB -0.071 31.892 32.500 -0.895 0.000 0.718 79 K HN 0.022 nan 8.250 nan 0.000 0.442 80 D N 0.750 121.059 120.400 -0.152 0.000 2.144 80 D HA -0.151 4.490 4.640 0.001 0.000 0.200 80 D C 1.996 178.300 176.300 0.007 0.000 0.978 80 D CA 0.979 54.981 54.000 0.005 0.000 0.833 80 D CB 0.167 41.005 40.800 0.064 0.000 0.961 80 D HN 0.047 nan 8.370 nan 0.000 0.470 81 R N -0.950 119.562 120.500 0.020 0.000 2.073 81 R HA -0.150 4.190 4.340 0.001 0.000 0.234 81 R C 2.173 178.514 176.300 0.067 0.000 1.134 81 R CA 1.178 57.304 56.100 0.044 0.000 0.952 81 R CB -0.564 29.775 30.300 0.065 0.000 0.850 81 R HN 0.265 nan 8.270 nan 0.000 0.433 82 F N 1.295 121.218 119.950 -0.045 0.000 2.102 82 F HA -0.210 4.318 4.527 0.001 0.000 0.298 82 F C 1.913 177.705 175.800 -0.014 0.000 1.105 82 F CA 1.346 59.329 58.000 -0.028 0.000 1.239 82 F CB -0.554 38.408 39.000 -0.063 0.000 0.991 82 F HN 0.101 nan 8.300 nan 0.000 0.474 83 L N 1.081 122.258 121.223 -0.077 0.000 2.012 83 L HA -0.215 4.126 4.340 0.001 0.000 0.210 83 L C 2.256 179.017 176.870 -0.182 0.000 1.073 83 L CA 1.989 56.718 54.840 -0.185 0.000 0.748 83 L CB -0.995 40.964 42.059 -0.166 0.000 0.891 83 L HN 0.110 nan 8.230 nan 0.000 0.431 84 K N -0.660 119.675 120.400 -0.108 0.000 2.097 84 K HA -0.103 4.218 4.320 0.001 0.000 0.205 84 K C 2.108 178.664 176.600 -0.073 0.000 1.050 84 K CA 1.693 57.936 56.287 -0.073 0.000 0.938 84 K CB -0.221 32.259 32.500 -0.034 0.000 0.718 84 K HN 0.381 nan 8.250 nan 0.000 0.442 85 I N 0.562 121.067 120.570 -0.108 0.000 2.202 85 I HA -0.261 3.909 4.170 0.001 0.000 0.242 85 I C 2.195 178.259 176.117 -0.089 0.000 1.091 85 I CA 1.031 62.270 61.300 -0.101 0.000 1.368 85 I CB -0.262 37.658 38.000 -0.133 0.000 1.058 85 I HN -0.073 nan 8.210 nan 0.000 0.410 86 V N 0.627 120.408 119.914 -0.222 0.000 2.332 86 V HA -0.289 3.831 4.120 0.001 0.000 0.248 86 V C 2.505 178.695 176.094 0.159 0.000 1.055 86 V CA 2.459 64.750 62.300 -0.014 0.000 1.038 86 V CB -1.003 30.690 31.823 -0.217 0.000 0.651 86 V HN 0.482 nan 8.190 nan 0.000 0.450 87 T N -0.472 114.088 114.554 0.010 0.000 2.746 87 T HA -0.255 4.095 4.350 0.001 0.000 0.267 87 T C 1.948 176.709 174.700 0.101 0.000 1.039 87 T CA 1.875 63.991 62.100 0.028 0.000 1.142 87 T CB -0.214 68.618 68.868 -0.060 0.000 0.866 87 T HN 0.482 nan 8.240 nan 0.000 0.444 88 K N 0.797 121.239 120.400 0.071 0.000 2.063 88 K HA -0.054 4.266 4.320 0.001 0.000 0.208 88 K C 2.217 178.898 176.600 0.135 0.000 1.048 88 K CA 1.314 57.651 56.287 0.084 0.000 0.928 88 K CB -0.318 32.228 32.500 0.077 0.000 0.713 88 K HN 0.315 nan 8.250 nan 0.000 0.442 89 I N 0.190 120.867 120.570 0.178 0.000 2.286 89 I HA -0.244 3.927 4.170 0.001 0.000 0.248 89 I C 1.926 178.101 176.117 0.097 0.000 1.115 89 I CA 1.064 62.464 61.300 0.168 0.000 1.392 89 I CB -0.256 37.878 38.000 0.224 0.000 1.065 89 I HN 0.118 nan 8.210 nan 0.000 0.418 90 F N 1.345 121.311 119.950 0.026 0.000 2.171 90 F HA -0.192 4.336 4.527 0.001 0.000 0.300 90 F C 2.422 178.226 175.800 0.006 0.000 1.090 90 F CA 1.403 59.403 58.000 0.001 0.000 1.293 90 F CB -0.533 38.459 39.000 -0.014 0.000 1.013 90 F HN 0.117 nan 8.300 nan 0.000 0.486 91 N N -0.000 118.807 118.700 0.178 0.000 2.188 91 N HA -0.171 4.569 4.740 0.001 0.000 0.184 91 N C 2.018 177.571 175.510 0.071 0.000 1.018 91 N CA 0.932 54.037 53.050 0.092 0.000 0.858 91 N CB -0.375 38.142 38.487 0.049 0.000 0.989 91 N HN 0.276 nan 8.380 nan 0.000 0.426 92 R N 1.058 121.602 120.500 0.074 0.000 2.075 92 R HA 0.059 4.400 4.340 0.001 0.000 0.232 92 R C 2.197 178.618 176.300 0.200 0.000 1.126 92 R CA 0.890 57.041 56.100 0.085 0.000 0.963 92 R CB -0.244 30.084 30.300 0.047 0.000 0.858 92 R HN 0.115 nan 8.270 nan 0.000 0.435 93 I N 1.055 121.690 120.570 0.109 0.000 2.286 93 I HA -0.234 3.936 4.170 0.001 0.000 0.248 93 I C 1.699 177.937 176.117 0.202 0.000 1.115 93 I CA 1.219 62.610 61.300 0.153 0.000 1.392 93 I CB -0.314 37.596 38.000 -0.150 0.000 1.065 93 I HN 0.287 nan 8.210 nan 0.000 0.418 94 N N 0.843 119.602 118.700 0.098 0.000 2.461 94 N HA -0.130 4.610 4.740 0.001 0.000 0.188 94 N C 1.341 176.867 175.510 0.026 0.000 1.134 94 N CA 0.443 53.530 53.050 0.063 0.000 0.878 94 N CB -0.319 38.207 38.487 0.064 0.000 0.972 94 N HN 0.256 nan 8.380 nan 0.000 0.456 95 N N -0.344 118.375 118.700 0.031 0.000 2.467 95 N HA -0.084 4.657 4.740 0.001 0.000 0.184 95 N C -0.572 174.858 175.510 -0.133 0.000 1.106 95 N CA 0.268 53.297 53.050 -0.034 0.000 0.892 95 N CB 0.073 38.549 38.487 -0.018 0.000 0.969 95 N HN 0.177 nan 8.380 nan 0.000 0.454 96 N N 0.877 119.457 118.700 -0.200 0.000 2.314 96 N HA 0.130 4.871 4.740 0.001 0.000 0.294 96 N C 1.199 176.587 175.510 -0.203 0.000 1.029 96 N CA -0.371 52.445 53.050 -0.390 0.000 0.845 96 N CB 1.683 39.498 38.487 -1.121 0.000 1.321 96 N HN -0.032 nan 8.380 nan 0.000 0.481 97 L N 1.728 122.855 121.223 -0.159 0.000 2.051 97 L HA -0.228 4.112 4.340 0.001 0.000 0.214 97 L C 2.143 179.000 176.870 -0.022 0.000 1.076 97 L CA 1.307 56.102 54.840 -0.074 0.000 0.758 97 L CB -0.411 41.607 42.059 -0.068 0.000 0.890 97 L HN 0.531 nan 8.230 nan 0.000 0.433 98 S N -0.112 115.569 115.700 -0.032 0.000 2.368 98 S HA -0.114 4.357 4.470 0.001 0.000 0.225 98 S C 2.024 176.736 174.600 0.187 0.000 1.030 98 S CA 1.167 59.426 58.200 0.098 0.000 0.999 98 S CB -0.572 62.685 63.200 0.095 0.000 0.844 98 S HN 0.624 nan 8.310 nan 0.000 0.459 99 G N 1.349 110.256 108.800 0.179 0.000 2.418 99 G HA2 -0.045 3.916 3.960 0.001 0.000 0.217 99 G HA3 -0.045 3.916 3.960 0.001 0.000 0.217 99 G C 1.465 176.405 174.900 0.068 0.000 1.158 99 G CA 0.891 46.119 45.100 0.215 0.000 0.771 99 G HN 0.555 nan 8.290 nan 0.000 0.545 100 G N 1.192 110.023 108.800 0.051 0.000 2.440 100 G HA2 -0.196 3.764 3.960 0.001 0.000 0.218 100 G HA3 -0.196 3.764 3.960 0.001 0.000 0.218 100 G C 1.670 176.589 174.900 0.032 0.000 1.154 100 G CA 0.930 46.047 45.100 0.029 0.000 0.767 100 G HN 0.310 nan 8.290 nan 0.000 0.552 101 I N 0.592 121.204 120.570 0.070 0.000 2.226 101 I HA -0.104 4.066 4.170 0.001 0.000 0.245 101 I C 2.655 178.816 176.117 0.074 0.000 1.100 101 I CA 0.819 62.191 61.300 0.120 0.000 1.374 101 I CB -1.095 37.032 38.000 0.213 0.000 1.057 101 I HN 0.179 nan 8.210 nan 0.000 0.413 102 L N 0.894 122.071 121.223 -0.076 0.000 2.046 102 L HA -0.163 4.177 4.340 0.001 0.000 0.208 102 L C 2.383 179.083 176.870 -0.285 0.000 1.077 102 L CA 1.781 56.297 54.840 -0.540 0.000 0.747 102 L CB -0.660 40.987 42.059 -0.686 0.000 0.896 102 L HN 0.106 nan 8.230 nan 0.000 0.432 103 L N -0.744 120.396 121.223 -0.138 0.000 2.056 103 L HA -0.179 4.161 4.340 0.001 0.000 0.207 103 L C 2.588 179.452 176.870 -0.011 0.000 1.078 103 L CA 1.381 56.190 54.840 -0.052 0.000 0.749 103 L CB -0.651 41.415 42.059 0.012 0.000 0.901 103 L HN 0.326 nan 8.230 nan 0.000 0.433 104 E N 0.455 120.655 120.200 -0.001 0.000 2.058 104 E HA -0.232 4.118 4.350 0.001 0.000 0.194 104 E C 2.090 178.708 176.600 0.029 0.000 0.997 104 E CA 1.361 57.774 56.400 0.021 0.000 0.801 104 E CB 0.030 29.749 29.700 0.032 0.000 0.746 104 E HN 0.266 nan 8.360 nan 0.000 0.450 105 E N 0.280 120.496 120.200 0.026 0.000 2.085 105 E HA -0.169 4.182 4.350 0.001 0.000 0.194 105 E C 2.346 178.989 176.600 0.071 0.000 0.994 105 E CA 0.905 57.343 56.400 0.063 0.000 0.801 105 E CB -0.422 29.310 29.700 0.052 0.000 0.743 105 E HN 0.372 nan 8.360 nan 0.000 0.453 106 L N 1.329 122.555 121.223 0.005 0.000 2.042 106 L HA -0.205 4.135 4.340 0.001 0.000 0.210 106 L C 2.616 179.519 176.870 0.056 0.000 1.076 106 L CA 1.638 56.495 54.840 0.029 0.000 0.749 106 L CB -0.594 41.463 42.059 -0.004 0.000 0.893 106 L HN 0.166 nan 8.230 nan 0.000 0.432 107 S N -0.693 115.034 115.700 0.046 0.000 2.447 107 S HA -0.150 4.321 4.470 0.001 0.000 0.233 107 S C 1.618 176.236 174.600 0.029 0.000 1.006 107 S CA 0.741 58.967 58.200 0.043 0.000 0.957 107 S CB -0.175 63.043 63.200 0.030 0.000 0.773 107 S HN 0.424 nan 8.310 nan 0.000 0.507 108 K N 0.856 121.276 120.400 0.033 0.000 2.399 108 K HA 0.412 4.733 4.320 0.001 0.000 0.204 108 K C 0.535 177.125 176.600 -0.017 0.000 1.023 108 K CA 0.342 56.634 56.287 0.008 0.000 1.127 108 K CB 0.524 33.038 32.500 0.023 0.000 0.856 108 K HN 0.387 nan 8.250 nan 0.000 0.514 109 A N 1.682 124.500 122.820 -0.004 0.000 2.988 109 A HA 0.121 4.441 4.320 0.001 0.000 0.288 109 A C -0.618 176.900 177.584 -0.111 0.000 1.385 109 A CA -0.613 51.337 52.037 -0.144 0.000 1.001 109 A CB -0.616 18.400 19.000 0.028 0.000 1.071 109 A HN 0.200 nan 8.150 nan 0.000 0.608 110 N N 2.055 120.741 118.700 -0.024 0.000 2.359 110 N HA 0.172 4.912 4.740 0.001 0.000 0.261 110 N C -2.828 172.818 175.510 0.226 0.000 1.267 110 N CA -0.408 52.709 53.050 0.112 0.000 0.864 110 N CB -0.156 38.411 38.487 0.132 0.000 1.063 110 N HN 0.238 nan 8.380 nan 0.000 0.474 111 P HA -0.061 nan 4.420 nan 0.000 0.267 111 P C -0.489 176.957 177.300 0.244 0.000 1.200 111 P CA -0.001 63.221 63.100 0.204 0.000 0.772 111 P CB 0.254 32.040 31.700 0.144 0.000 0.855 112 Y N 2.828 123.156 120.300 0.047 0.000 2.497 112 Y HA 0.093 4.643 4.550 0.001 0.000 0.334 112 Y C 0.455 176.203 175.900 -0.254 0.000 1.199 112 Y CA 0.121 57.981 58.100 -0.399 0.000 1.425 112 Y CB 0.143 38.519 38.460 -0.139 0.000 1.291 112 Y HN 0.184 nan 8.280 nan 0.000 0.562 113 L N 7.086 127.589 121.223 -1.200 0.000 2.437 113 L HA 0.388 4.729 4.340 0.001 0.000 0.243 113 L C 0.555 177.179 176.870 -0.411 0.000 1.346 113 L CA 0.257 54.702 54.840 -0.658 0.000 1.233 113 L CB -1.281 40.326 42.059 -0.753 0.000 1.436 113 L HN 0.901 nan 8.230 nan 0.000 0.416 114 G N 1.189 109.910 108.800 -0.133 0.000 2.336 114 G HA2 0.253 4.214 3.960 0.001 0.000 0.300 114 G HA3 0.253 4.214 3.960 0.001 0.000 0.300 114 G C -1.840 172.863 174.900 -0.328 0.000 1.375 114 G CA -0.567 44.536 45.100 0.005 0.000 0.885 114 G HN 0.498 nan 8.290 nan 0.000 0.599 115 N N -2.092 116.197 118.700 -0.686 0.000 3.378 115 N HA 0.348 5.088 4.740 0.001 0.000 0.294 115 N C 0.087 175.125 175.510 -0.787 0.000 1.544 115 N CA -0.173 51.958 53.050 -1.533 0.000 0.872 115 N CB 0.342 38.547 38.487 -0.470 0.000 1.670 115 N HN 0.259 nan 8.380 nan 0.000 0.551 116 D N -0.608 119.581 120.400 -0.352 0.000 2.221 116 D HA -0.122 4.519 4.640 0.001 0.000 0.204 116 D C 0.047 176.193 176.300 -0.256 0.000 0.982 116 D CA 1.355 55.292 54.000 -0.106 0.000 0.857 116 D CB -0.389 40.414 40.800 0.005 0.000 0.934 116 D HN 0.569 nan 8.370 nan 0.000 0.475 117 N N -0.267 118.183 118.700 -0.417 0.000 2.270 117 N HA -0.001 4.739 4.740 0.001 0.000 0.198 117 N C 0.003 175.342 175.510 -0.285 0.000 1.117 117 N CA -0.018 52.813 53.050 -0.365 0.000 0.845 117 N CB 0.701 38.898 38.487 -0.483 0.000 0.980 117 N HN 0.094 nan 8.380 nan 0.000 0.486 118 T N -1.977 112.423 114.554 -0.256 0.000 2.908 118 T HA 0.439 4.789 4.350 0.001 0.000 0.290 118 T C -2.985 171.633 174.700 -0.135 0.000 1.034 118 T CA -2.412 59.549 62.100 -0.232 0.000 1.010 118 T CB 2.035 70.764 68.868 -0.231 0.000 1.068 118 T HN -0.286 nan 8.240 nan 0.000 0.481 119 P HA 0.154 nan 4.420 nan 0.000 0.262 119 P C 0.207 177.494 177.300 -0.020 0.000 1.182 119 P CA -0.039 63.024 63.100 -0.061 0.000 0.761 119 P CB 0.375 32.039 31.700 -0.059 0.000 0.795 120 D N 1.901 122.296 120.400 -0.008 0.000 2.218 120 D HA -0.142 4.499 4.640 0.001 0.000 0.204 120 D C 1.200 177.502 176.300 0.004 0.000 0.976 120 D CA 1.291 55.303 54.000 0.021 0.000 0.853 120 D CB -0.563 40.248 40.800 0.018 0.000 0.939 120 D HN 0.622 nan 8.370 nan 0.000 0.481 121 N N 0.212 118.900 118.700 -0.020 0.000 2.449 121 N HA -0.090 4.650 4.740 0.001 0.000 0.191 121 N C -0.155 175.306 175.510 -0.081 0.000 1.161 121 N CA -0.101 52.923 53.050 -0.044 0.000 0.863 121 N CB 0.120 38.589 38.487 -0.030 0.000 0.980 121 N HN 0.092 nan 8.380 nan 0.000 0.458 122 Q N -1.068 118.686 119.800 -0.077 0.000 2.482 122 Q HA 0.383 4.723 4.340 0.001 0.000 0.286 122 Q C -1.732 174.251 176.000 -0.027 0.000 1.007 122 Q CA -0.842 54.907 55.803 -0.091 0.000 0.801 122 Q CB 0.495 29.225 28.738 -0.014 0.000 1.455 122 Q HN -0.033 nan 8.270 nan 0.000 0.398 123 F N 1.930 121.864 119.950 -0.027 0.000 2.375 123 F HA 0.311 4.838 4.527 0.001 0.000 0.362 123 F C -0.121 175.636 175.800 -0.072 0.000 1.129 123 F CA -0.526 57.406 58.000 -0.113 0.000 1.154 123 F CB 0.328 39.233 39.000 -0.159 0.000 1.205 123 F HN 0.713 nan 8.300 nan 0.000 0.513 124 H N 3.688 122.782 119.070 0.040 0.000 2.562 124 H HA 0.536 5.092 4.556 0.001 0.000 0.314 124 H C -0.995 174.294 175.328 -0.065 0.000 1.079 124 H CA -0.545 55.490 56.048 -0.021 0.000 1.349 124 H CB 0.657 30.395 29.762 -0.039 0.000 1.432 124 H HN 0.381 nan 8.280 nan 0.000 0.479 125 I N 5.618 125.838 120.570 -0.584 0.000 2.312 125 I HA 0.443 4.613 4.170 0.001 0.000 0.290 125 I C 0.882 176.615 176.117 -0.640 0.000 1.008 125 I CA 0.321 61.340 61.300 -0.467 0.000 1.226 125 I CB 1.329 39.173 38.000 -0.261 0.000 1.371 125 I HN 0.791 nan 8.210 nan 0.000 0.468 126 G N 3.373 111.923 108.800 -0.417 0.000 3.176 126 G HA2 0.270 4.230 3.960 0.001 0.000 0.272 126 G HA3 0.270 4.230 3.960 0.001 0.000 0.272 126 G C 0.106 174.959 174.900 -0.078 0.000 1.349 126 G CA -0.368 44.603 45.100 -0.215 0.000 0.953 126 G HN 0.412 nan 8.290 nan 0.000 0.559 127 D N 0.045 120.438 120.400 -0.010 0.000 2.309 127 D HA -0.055 4.585 4.640 0.001 0.000 0.212 127 D C 2.405 178.718 176.300 0.021 0.000 0.968 127 D CA 1.120 55.123 54.000 0.004 0.000 0.882 127 D CB 0.062 40.876 40.800 0.023 0.000 0.918 127 D HN 0.345 nan 8.370 nan 0.000 0.503 128 A N 0.585 123.427 122.820 0.038 0.000 2.066 128 A HA -0.061 4.259 4.320 0.001 0.000 0.218 128 A C 2.134 179.745 177.584 0.045 0.000 1.157 128 A CA 1.535 53.609 52.037 0.061 0.000 0.670 128 A CB 0.071 19.130 19.000 0.098 0.000 0.804 128 A HN 0.269 nan 8.150 nan 0.000 0.453 129 S N -2.896 112.807 115.700 0.005 0.000 2.649 129 S HA 0.670 5.140 4.470 0.001 0.000 0.246 129 S C 0.399 174.986 174.600 -0.021 0.000 1.057 129 S CA 0.381 58.580 58.200 -0.002 0.000 1.051 129 S CB 0.097 63.277 63.200 -0.034 0.000 1.018 129 S HN 1.047 nan 8.310 nan 0.000 0.569 130 A N 1.382 124.177 122.820 -0.041 0.000 2.469 130 A HA 0.873 5.193 4.320 0.001 0.000 0.299 130 A C -0.705 176.848 177.584 -0.052 0.000 1.098 130 A CA -0.653 51.353 52.037 -0.052 0.000 0.737 130 A CB 1.771 20.727 19.000 -0.073 0.000 1.312 130 A HN 1.037 nan 8.150 nan 0.000 0.414 131 V N -1.252 118.620 119.914 -0.070 0.000 2.876 131 V HA 0.666 4.786 4.120 0.001 0.000 0.312 131 V C -0.494 175.556 176.094 -0.074 0.000 1.085 131 V CA -0.932 61.322 62.300 -0.076 0.000 0.945 131 V CB 1.442 33.210 31.823 -0.091 0.000 1.017 131 V HN 0.925 nan 8.190 nan 0.000 0.428 132 E N 3.045 123.215 120.200 -0.050 0.000 2.373 132 E HA 0.581 4.931 4.350 0.001 0.000 0.267 132 E C -0.383 176.315 176.600 0.164 0.000 1.032 132 E CA -0.152 56.275 56.400 0.045 0.000 0.889 132 E CB 1.526 31.274 29.700 0.081 0.000 0.984 132 E HN 0.789 nan 8.360 nan 0.000 0.425 133 I N -1.449 119.175 120.570 0.089 0.000 3.042 133 I HA 0.613 4.783 4.170 0.001 0.000 0.310 133 I C -0.938 174.904 176.117 -0.457 0.000 1.117 133 I CA -1.140 60.104 61.300 -0.093 0.000 1.003 133 I CB 2.147 39.911 38.000 -0.393 0.000 1.228 133 I HN 0.284 nan 8.210 nan 0.000 0.443 134 K N 2.542 122.529 120.400 -0.689 0.000 2.468 134 K HA 0.537 4.858 4.320 0.001 0.000 0.252 134 K C -1.847 174.454 176.600 -0.499 0.000 0.932 134 K CA -0.509 55.293 56.287 -0.807 0.000 0.794 134 K CB 1.839 33.589 32.500 -1.250 0.000 1.241 134 K HN 0.542 nan 8.250 nan 0.000 0.428 135 F N 0.741 120.628 119.950 -0.105 0.000 2.364 135 F HA 0.255 4.783 4.527 0.001 0.000 0.316 135 F C 1.901 177.721 175.800 0.033 0.000 1.133 135 F CA -0.419 57.565 58.000 -0.027 0.000 1.051 135 F CB 0.960 39.930 39.000 -0.051 0.000 1.342 135 F HN 0.589 nan 8.300 nan 0.000 0.507 136 S N 0.490 116.353 115.700 0.272 0.000 2.368 136 S HA -0.193 4.278 4.470 0.001 0.000 0.225 136 S C 1.707 176.362 174.600 0.090 0.000 1.030 136 S CA 1.421 59.725 58.200 0.174 0.000 0.999 136 S CB -0.555 62.709 63.200 0.106 0.000 0.844 136 S HN 0.716 nan 8.310 nan 0.000 0.459 137 N N 1.187 119.935 118.700 0.081 0.000 2.571 137 N HA 0.036 4.776 4.740 0.001 0.000 0.189 137 N C 1.114 176.630 175.510 0.010 0.000 1.154 137 N CA 1.208 54.276 53.050 0.031 0.000 0.907 137 N CB -0.517 37.979 38.487 0.016 0.000 0.977 137 N HN 0.474 nan 8.380 nan 0.000 0.449 138 G N -0.437 108.365 108.800 0.003 0.000 2.213 138 G HA2 -0.306 3.655 3.960 0.001 0.000 0.236 138 G HA3 -0.306 3.655 3.960 0.001 0.000 0.236 138 G C 0.125 174.978 174.900 -0.078 0.000 0.991 138 G CA 0.418 45.471 45.100 -0.078 0.000 0.629 138 G HN 0.890 nan 8.290 nan 0.000 0.517 139 S N 0.087 115.801 115.700 0.023 0.000 2.584 139 S HA 0.603 5.074 4.470 0.001 0.000 0.270 139 S C 0.034 174.628 174.600 -0.010 0.000 1.346 139 S CA 0.248 58.480 58.200 0.052 0.000 1.018 139 S CB 1.477 64.763 63.200 0.144 0.000 0.899 139 S HN 0.629 nan 8.310 nan 0.000 0.542 140 Q N 0.634 120.405 119.800 -0.047 0.000 2.348 140 Q HA 0.635 4.975 4.340 0.001 0.000 0.271 140 Q C -0.805 175.166 176.000 -0.048 0.000 1.067 140 Q CA -0.825 54.885 55.803 -0.155 0.000 0.839 140 Q CB 1.832 30.496 28.738 -0.123 0.000 1.354 140 Q HN 0.811 nan 8.270 nan 0.000 0.447 141 D N 0.045 120.371 120.400 -0.123 0.000 3.309 141 D HA 0.489 5.130 4.640 0.001 0.000 0.335 141 D C -1.500 174.761 176.300 -0.065 0.000 1.393 141 D CA -0.424 53.561 54.000 -0.024 0.000 0.963 141 D CB 1.418 42.287 40.800 0.114 0.000 1.431 141 D HN 0.547 nan 8.370 nan 0.000 0.583 142 I N -0.924 119.623 120.570 -0.037 0.000 2.934 142 I HA 0.710 4.881 4.170 0.001 0.000 0.306 142 I C -1.589 174.490 176.117 -0.063 0.000 1.110 142 I CA -1.010 60.257 61.300 -0.055 0.000 1.019 142 I CB 2.445 40.423 38.000 -0.036 0.000 1.227 142 I HN 0.246 nan 8.210 nan 0.000 0.434 143 L N 4.579 125.743 121.223 -0.099 0.000 2.381 143 L HA 0.596 4.937 4.340 0.001 0.000 0.268 143 L C -1.472 175.358 176.870 -0.066 0.000 0.997 143 L CA -0.437 54.336 54.840 -0.112 0.000 0.818 143 L CB 1.998 43.887 42.059 -0.283 0.000 1.310 143 L HN 0.652 nan 8.230 nan 0.000 0.416 144 L N 6.952 128.176 121.223 0.001 0.000 2.426 144 L HA 0.485 4.825 4.340 0.001 0.000 0.255 144 L C -2.193 174.728 176.870 0.086 0.000 1.080 144 L CA -1.306 53.559 54.840 0.041 0.000 0.960 144 L CB 0.759 42.872 42.059 0.091 0.000 1.326 144 L HN 0.510 nan 8.230 nan 0.000 0.441 145 P HA 0.377 nan 4.420 nan 0.000 0.283 145 P C -0.581 176.804 177.300 0.142 0.000 1.278 145 P CA -0.498 62.693 63.100 0.150 0.000 0.834 145 P CB 1.978 33.744 31.700 0.110 0.000 1.150 146 N N -1.226 117.576 118.700 0.171 0.000 2.510 146 N HA 0.132 4.873 4.740 0.001 0.000 0.186 146 N C -0.147 175.448 175.510 0.141 0.000 1.051 146 N CA 0.640 53.771 53.050 0.135 0.000 0.877 146 N CB 0.265 38.822 38.487 0.116 0.000 1.183 146 N HN 0.146 nan 8.380 nan 0.000 0.443 147 V N 1.513 121.534 119.914 0.178 0.000 2.760 147 V HA 0.506 4.626 4.120 0.001 0.000 0.309 147 V C -0.830 175.402 176.094 0.229 0.000 1.077 147 V CA -0.712 61.696 62.300 0.179 0.000 0.910 147 V CB 2.886 34.813 31.823 0.172 0.000 1.008 147 V HN -0.062 nan 8.190 nan 0.000 0.424 148 I N 5.022 125.716 120.570 0.207 0.000 2.447 148 I HA 0.454 4.625 4.170 0.001 0.000 0.287 148 I C -1.013 175.244 176.117 0.233 0.000 1.023 148 I CA -0.535 60.906 61.300 0.235 0.000 1.083 148 I CB 1.945 40.055 38.000 0.183 0.000 1.245 148 I HN 0.348 nan 8.210 nan 0.000 0.434 149 I N 6.670 127.406 120.570 0.277 0.000 2.315 149 I HA 0.446 4.616 4.170 0.001 0.000 0.291 149 I C 0.106 176.437 176.117 0.356 0.000 1.006 149 I CA -0.145 61.349 61.300 0.323 0.000 1.265 149 I CB 1.083 39.309 38.000 0.376 0.000 1.387 149 I HN 0.545 nan 8.210 nan 0.000 0.475 150 M N 3.452 123.248 119.600 0.327 0.000 2.821 150 M HA 0.569 5.050 4.480 0.001 0.000 0.304 150 M C 0.679 177.115 176.300 0.228 0.000 1.233 150 M CA -0.643 54.796 55.300 0.232 0.000 0.851 150 M CB 2.303 34.961 32.600 0.095 0.000 1.723 150 M HN 0.643 nan 8.290 nan 0.000 0.493 151 G N 0.089 108.800 108.800 -0.148 0.000 2.563 151 G HA2 0.574 4.535 3.960 0.001 0.000 0.283 151 G HA3 0.574 4.535 3.960 0.001 0.000 0.283 151 G C -0.450 174.395 174.900 -0.093 0.000 1.309 151 G CA -0.610 44.206 45.100 -0.473 0.000 1.022 151 G HN 0.873 nan 8.290 nan 0.000 0.501 152 A N -0.534 122.278 122.820 -0.014 0.000 2.587 152 A HA 0.361 4.681 4.320 0.001 0.000 0.233 152 A C 0.907 178.556 177.584 0.109 0.000 1.049 152 A CA 0.696 52.808 52.037 0.126 0.000 0.754 152 A CB -0.218 18.943 19.000 0.269 0.000 0.977 152 A HN 0.802 nan 8.150 nan 0.000 0.509 153 E N 2.789 123.018 120.200 0.049 0.000 3.218 153 E HA 0.280 4.631 4.350 0.001 0.000 0.265 153 E C -1.947 174.524 176.600 -0.215 0.000 1.393 153 E CA -1.203 55.185 56.400 -0.019 0.000 1.160 153 E CB -0.416 29.233 29.700 -0.085 0.000 1.272 153 E HN 0.325 nan 8.360 nan 0.000 0.720 154 P HA -0.184 nan 4.420 nan 0.000 0.216 154 P C -0.103 176.682 177.300 -0.858 0.000 1.157 154 P CA 1.872 64.468 63.100 -0.840 0.000 0.880 154 P CB -0.116 31.136 31.700 -0.746 0.000 0.791 155 D N -0.736 119.135 120.400 -0.882 0.000 2.365 155 D HA 0.041 4.682 4.640 0.001 0.000 0.237 155 D C 0.864 176.835 176.300 -0.548 0.000 1.190 155 D CA -0.156 53.258 54.000 -0.977 0.000 0.867 155 D CB 0.121 40.494 40.800 -0.711 0.000 1.050 155 D HN -0.233 nan 8.370 nan 0.000 0.491 156 L N 3.977 124.844 121.223 -0.593 0.000 2.349 156 L HA -0.098 4.242 4.340 0.001 0.000 0.220 156 L C 1.683 178.454 176.870 -0.166 0.000 1.130 156 L CA 0.886 55.481 54.840 -0.409 0.000 0.791 156 L CB -0.601 41.033 42.059 -0.708 0.000 0.918 156 L HN 0.488 nan 8.230 nan 0.000 0.444 157 F N -0.769 118.965 119.950 -0.361 0.000 2.456 157 F HA 0.029 4.557 4.527 0.001 0.000 0.298 157 F C 1.509 177.192 175.800 -0.195 0.000 1.104 157 F CA -0.258 57.548 58.000 -0.323 0.000 1.435 157 F CB -0.554 38.023 39.000 -0.704 0.000 1.078 157 F HN 0.011 nan 8.300 nan 0.000 0.546 158 E N 0.706 120.921 120.200 0.025 0.000 2.316 158 E HA 0.197 4.547 4.350 0.001 0.000 0.275 158 E C -0.262 176.455 176.600 0.194 0.000 1.029 158 E CA 0.368 56.808 56.400 0.067 0.000 0.871 158 E CB 0.988 30.679 29.700 -0.015 0.000 1.022 158 E HN -0.082 nan 8.360 nan 0.000 0.418 159 T N 4.027 118.731 114.554 0.250 0.000 3.050 159 T HA 0.387 4.737 4.350 0.001 0.000 0.310 159 T C -0.655 174.192 174.700 0.245 0.000 0.978 159 T CA -0.978 61.318 62.100 0.327 0.000 1.013 159 T CB 0.501 69.642 68.868 0.455 0.000 1.000 159 T HN 0.564 nan 8.240 nan 0.000 0.447 160 N N 0.950 119.776 118.700 0.210 0.000 3.243 160 N HA 0.792 5.533 4.740 0.001 0.000 0.280 160 N C -1.288 174.317 175.510 0.159 0.000 1.545 160 N CA -0.916 52.241 53.050 0.177 0.000 0.854 160 N CB 1.194 39.758 38.487 0.129 0.000 1.612 160 N HN 0.523 nan 8.380 nan 0.000 0.577 161 S N -1.850 113.930 115.700 0.132 0.000 2.625 161 S HA 0.905 5.376 4.470 0.001 0.000 0.271 161 S C -1.389 173.252 174.600 0.068 0.000 1.161 161 S CA -0.426 57.841 58.200 0.112 0.000 0.820 161 S CB 1.105 64.384 63.200 0.132 0.000 1.137 161 S HN 1.568 nan 8.310 nan 0.000 0.470 162 S N 0.430 116.171 115.700 0.069 0.000 2.567 162 S HA 0.579 5.050 4.470 0.001 0.000 0.270 162 S C -1.622 173.014 174.600 0.060 0.000 1.152 162 S CA -1.028 57.200 58.200 0.048 0.000 0.835 162 S CB 0.958 64.183 63.200 0.042 0.000 1.115 162 S HN 0.742 nan 8.310 nan 0.000 0.459 163 N N 0.254 118.984 118.700 0.051 0.000 2.502 163 N HA 0.479 5.220 4.740 0.001 0.000 0.280 163 N C -0.489 175.053 175.510 0.052 0.000 1.223 163 N CA -0.669 52.417 53.050 0.061 0.000 0.966 163 N CB 0.606 39.131 38.487 0.063 0.000 1.203 163 N HN 0.582 nan 8.380 nan 0.000 0.565 164 I N 0.777 121.382 120.570 0.058 0.000 2.588 164 I HA 0.027 4.197 4.170 0.001 0.000 0.283 164 I C 1.040 177.186 176.117 0.048 0.000 1.119 164 I CA 0.301 61.634 61.300 0.055 0.000 1.419 164 I CB 0.349 38.385 38.000 0.060 0.000 1.394 164 I HN 0.275 nan 8.210 nan 0.000 0.562 165 S N 6.430 122.160 115.700 0.049 0.000 2.475 165 S HA 0.722 5.192 4.470 0.001 0.000 0.298 165 S C -0.186 174.464 174.600 0.082 0.000 1.119 165 S CA -0.620 57.610 58.200 0.051 0.000 1.085 165 S CB 0.872 64.098 63.200 0.043 0.000 1.028 165 S HN 0.439 nan 8.310 nan 0.000 0.489 166 L N 2.892 124.191 121.223 0.128 0.000 2.585 166 L HA 0.605 4.946 4.340 0.001 0.000 0.260 166 L C 0.710 177.665 176.870 0.142 0.000 1.085 166 L CA -1.425 53.509 54.840 0.156 0.000 0.913 166 L CB 0.384 42.593 42.059 0.251 0.000 1.638 166 L HN 0.570 nan 8.230 nan 0.000 0.531 167 R N 1.301 121.872 120.500 0.118 0.000 2.638 167 R HA -0.034 4.306 4.340 0.001 0.000 0.268 167 R C 0.003 176.366 176.300 0.105 0.000 1.006 167 R CA 0.093 56.243 56.100 0.084 0.000 1.088 167 R CB -0.184 30.144 30.300 0.047 0.000 0.950 167 R HN 0.563 nan 8.270 nan 0.000 0.419 168 N N 1.593 120.341 118.700 0.079 0.000 2.714 168 N HA -0.232 4.509 4.740 0.001 0.000 0.250 168 N C -0.850 174.730 175.510 0.117 0.000 1.117 168 N CA 1.385 54.484 53.050 0.082 0.000 0.719 168 N CB -1.319 37.209 38.487 0.068 0.000 1.081 168 N HN 0.790 nan 8.380 nan 0.000 0.557 169 N N -1.947 116.823 118.700 0.117 0.000 2.721 169 N HA -0.279 4.462 4.740 0.001 0.000 0.249 169 N C -0.495 175.101 175.510 0.144 0.000 1.072 169 N CA 1.005 54.123 53.050 0.114 0.000 0.710 169 N CB -1.434 37.100 38.487 0.078 0.000 0.993 169 N HN 0.581 nan 8.380 nan 0.000 0.547 170 Y N 0.924 121.271 120.300 0.078 0.000 2.442 170 Y HA 0.315 4.865 4.550 0.001 0.000 0.330 170 Y C 0.338 176.315 175.900 0.130 0.000 1.129 170 Y CA -0.218 57.952 58.100 0.118 0.000 1.365 170 Y CB 0.482 38.994 38.460 0.088 0.000 1.233 170 Y HN 0.100 nan 8.280 nan 0.000 0.529 171 M N 10.119 129.432 119.600 -0.477 0.000 2.018 171 M HA 0.235 4.716 4.480 0.001 0.000 0.311 171 M C -1.803 174.231 176.300 -0.444 0.000 0.928 171 M CA -1.821 53.275 55.300 -0.340 0.000 0.911 171 M CB 1.820 34.312 32.600 -0.179 0.000 1.447 171 M HN 0.474 nan 8.290 nan 0.000 0.407 172 P HA -0.144 nan 4.420 nan 0.000 0.221 172 P C 0.978 178.364 177.300 0.143 0.000 1.145 172 P CA 1.362 64.510 63.100 0.081 0.000 0.795 172 P CB -0.021 31.822 31.700 0.238 0.000 0.775 173 S N -1.576 114.144 115.700 0.033 0.000 2.603 173 S HA 0.002 4.473 4.470 0.001 0.000 0.229 173 S C 1.444 176.025 174.600 -0.033 0.000 0.972 173 S CA 0.359 58.593 58.200 0.057 0.000 0.935 173 S CB -1.265 61.969 63.200 0.057 0.000 0.769 173 S HN 0.251 nan 8.310 nan 0.000 0.536 174 N N 0.325 118.889 118.700 -0.226 0.000 2.205 174 N HA 0.130 4.871 4.740 0.001 0.000 0.201 174 N C -0.204 174.931 175.510 -0.624 0.000 1.128 174 N CA 0.033 52.820 53.050 -0.437 0.000 0.867 174 N CB 0.293 38.405 38.487 -0.626 0.000 0.996 174 N HN 0.450 nan 8.380 nan 0.000 0.503 175 H N -1.400 117.707 119.070 0.062 0.000 2.865 175 H HA 0.244 4.801 4.556 0.001 0.000 0.247 175 H C 1.232 176.475 175.328 -0.143 0.000 1.181 175 H CA 0.524 56.595 56.048 0.039 0.000 0.975 175 H CB 0.952 30.838 29.762 0.206 0.000 1.899 175 H HN 0.263 nan 8.280 nan 0.000 0.651 176 G N 0.873 109.715 108.800 0.070 0.000 2.336 176 G HA2 -0.368 3.593 3.960 0.001 0.000 0.233 176 G HA3 -0.368 3.593 3.960 0.001 0.000 0.233 176 G C 1.047 175.991 174.900 0.074 0.000 1.053 176 G CA 0.478 45.667 45.100 0.148 0.000 0.625 176 G HN 0.347 nan 8.290 nan 0.000 0.511 177 F N 1.706 121.782 119.950 0.209 0.000 2.146 177 F HA 0.332 4.860 4.527 0.001 0.000 0.298 177 F C 2.205 178.143 175.800 0.231 0.000 1.096 177 F CA 2.002 60.120 58.000 0.198 0.000 1.275 177 F CB -0.526 38.596 39.000 0.203 0.000 1.008 177 F HN 1.158 nan 8.300 nan 0.000 0.480 178 G N 0.080 109.095 108.800 0.359 0.000 2.829 178 G HA2 0.091 4.052 3.960 0.001 0.000 0.628 178 G HA3 0.091 4.052 3.960 0.001 0.000 0.628 178 G C -0.535 174.492 174.900 0.212 0.000 1.412 178 G CA -0.516 44.728 45.100 0.241 0.000 0.864 178 G HN 0.910 nan 8.290 nan 0.000 0.544 179 S N -1.370 114.420 115.700 0.151 0.000 2.587 179 S HA 0.683 5.153 4.470 0.001 0.000 0.269 179 S C -0.089 174.573 174.600 0.103 0.000 1.154 179 S CA -0.459 57.814 58.200 0.122 0.000 0.824 179 S CB 1.133 64.396 63.200 0.105 0.000 1.118 179 S HN 1.442 nan 8.310 nan 0.000 0.462 180 I N 1.603 122.227 120.570 0.089 0.000 2.919 180 I HA 0.202 4.372 4.170 0.001 0.000 0.303 180 I C 0.884 177.056 176.117 0.092 0.000 1.221 180 I CA 0.521 61.874 61.300 0.089 0.000 1.444 180 I CB 0.151 38.195 38.000 0.073 0.000 1.331 180 I HN 0.853 nan 8.210 nan 0.000 0.572 181 A N 7.925 130.805 122.820 0.101 0.000 2.274 181 A HA 0.687 5.008 4.320 0.001 0.000 0.309 181 A C -0.632 177.018 177.584 0.110 0.000 1.226 181 A CA -0.448 51.650 52.037 0.101 0.000 0.853 181 A CB 0.306 19.365 19.000 0.100 0.000 1.146 181 A HN 0.514 nan 8.150 nan 0.000 0.518 182 I N 2.861 123.494 120.570 0.105 0.000 2.362 182 I HA 0.336 4.507 4.170 0.001 0.000 0.289 182 I C -0.245 175.948 176.117 0.126 0.000 0.994 182 I CA -0.231 61.140 61.300 0.117 0.000 1.158 182 I CB 1.809 39.869 38.000 0.101 0.000 1.315 182 I HN 0.309 nan 8.210 nan 0.000 0.451 183 V N 5.326 125.332 119.914 0.153 0.000 2.398 183 V HA 0.418 4.539 4.120 0.001 0.000 0.286 183 V C 0.165 176.390 176.094 0.219 0.000 1.026 183 V CA -0.543 61.856 62.300 0.164 0.000 0.868 183 V CB 1.664 33.570 31.823 0.137 0.000 0.982 183 V HN 0.712 nan 8.190 nan 0.000 0.443 184 T N 6.491 121.175 114.554 0.217 0.000 2.738 184 T HA 0.449 4.799 4.350 0.001 0.000 0.298 184 T C -0.770 174.163 174.700 0.388 0.000 0.962 184 T CA 0.021 62.270 62.100 0.249 0.000 0.972 184 T CB 0.026 68.995 68.868 0.169 0.000 0.928 184 T HN 0.388 nan 8.240 nan 0.000 0.474 185 F N 3.116 123.227 119.950 0.268 0.000 2.449 185 F HA 0.571 5.099 4.527 0.001 0.000 0.342 185 F C 0.034 176.085 175.800 0.418 0.000 1.127 185 F CA -1.651 56.549 58.000 0.333 0.000 0.975 185 F CB 1.801 41.023 39.000 0.369 0.000 1.146 185 F HN 0.393 nan 8.300 nan 0.000 0.444 186 S N 8.483 124.382 115.700 0.332 0.000 2.130 186 S HA 0.336 4.807 4.470 0.001 0.000 0.165 186 S C -1.668 172.935 174.600 0.004 0.000 1.677 186 S CA -1.411 56.920 58.200 0.219 0.000 1.227 186 S CB 0.392 63.772 63.200 0.301 0.000 1.115 186 S HN 0.532 nan 8.310 nan 0.000 0.452 187 P HA -0.132 nan 4.420 nan 0.000 0.219 187 P C 0.601 177.774 177.300 -0.210 0.000 1.146 187 P CA 1.122 63.861 63.100 -0.602 0.000 0.808 187 P CB 0.165 31.297 31.700 -0.946 0.000 0.779 188 E N -1.550 118.557 120.200 -0.156 0.000 2.511 188 E HA -0.025 4.325 4.350 0.001 0.000 0.196 188 E C -0.327 175.940 176.600 -0.555 0.000 1.066 188 E CA 0.305 56.509 56.400 -0.326 0.000 0.871 188 E CB -0.221 29.249 29.700 -0.385 0.000 0.863 188 E HN 0.447 nan 8.360 nan 0.000 0.520 189 Y N -0.440 119.896 120.300 0.061 0.000 2.346 189 Y HA 0.308 4.858 4.550 0.001 0.000 0.332 189 Y C 0.162 176.167 175.900 0.174 0.000 0.985 189 Y CA -0.571 57.619 58.100 0.151 0.000 1.112 189 Y CB 2.056 40.706 38.460 0.317 0.000 1.170 189 Y HN -0.226 nan 8.280 nan 0.000 0.447 190 S N 2.942 118.741 115.700 0.165 0.000 2.851 190 S HA 0.842 5.313 4.470 0.001 0.000 0.317 190 S C -1.421 173.029 174.600 -0.250 0.000 1.144 190 S CA -0.557 57.630 58.200 -0.022 0.000 0.862 190 S CB 0.818 63.921 63.200 -0.163 0.000 1.259 190 S HN 0.436 nan 8.310 nan 0.000 0.564 191 F N 0.189 119.886 119.950 -0.423 0.000 2.611 191 F HA 0.761 5.289 4.527 0.001 0.000 0.324 191 F C -0.391 175.320 175.800 -0.148 0.000 1.061 191 F CA -1.194 56.482 58.000 -0.540 0.000 0.954 191 F CB 1.027 39.416 39.000 -1.018 0.000 1.301 191 F HN 0.575 nan 8.300 nan 0.000 0.482 192 R N 1.796 122.429 120.500 0.221 0.000 2.474 192 R HA 0.686 5.027 4.340 0.001 0.000 0.295 192 R C -1.794 174.720 176.300 0.356 0.000 0.980 192 R CA -0.566 55.611 56.100 0.129 0.000 0.934 192 R CB 1.235 31.637 30.300 0.170 0.000 1.101 192 R HN 0.818 nan 8.270 nan 0.000 0.469 193 F N 0.118 120.191 119.950 0.206 0.000 2.626 193 F HA 0.507 5.034 4.527 0.001 0.000 0.311 193 F C -1.269 174.681 175.800 0.250 0.000 1.088 193 F CA -1.253 56.920 58.000 0.288 0.000 0.949 193 F CB 1.147 40.260 39.000 0.187 0.000 1.322 193 F HN 0.433 nan 8.300 nan 0.000 0.461 194 N N 0.826 119.811 118.700 0.475 0.000 2.489 194 N HA 0.378 5.118 4.740 0.001 0.000 0.284 194 N C -1.260 174.531 175.510 0.469 0.000 1.158 194 N CA -0.815 52.436 53.050 0.335 0.000 0.965 194 N CB 1.124 39.745 38.487 0.223 0.000 1.195 194 N HN 0.785 nan 8.380 nan 0.000 0.506 195 D N -0.441 120.206 120.400 0.412 0.000 2.588 195 D HA 0.115 4.755 4.640 0.001 0.000 0.268 195 D C 0.582 177.035 176.300 0.255 0.000 1.176 195 D CA -0.531 53.700 54.000 0.386 0.000 1.080 195 D CB -0.121 40.958 40.800 0.466 0.000 1.186 195 D HN 0.572 nan 8.370 nan 0.000 0.619 196 N N -0.175 118.651 118.700 0.209 0.000 2.036 196 N HA -0.203 4.538 4.740 0.001 0.000 0.195 196 N C 1.005 176.593 175.510 0.130 0.000 1.037 196 N CA 1.733 54.874 53.050 0.152 0.000 0.855 196 N CB -0.871 37.696 38.487 0.132 0.000 1.033 196 N HN 0.237 nan 8.380 nan 0.000 0.423 197 S N -0.080 115.701 115.700 0.135 0.000 2.763 197 S HA 0.249 4.719 4.470 0.001 0.000 0.237 197 S C 0.124 174.774 174.600 0.083 0.000 0.966 197 S CA -0.146 58.113 58.200 0.099 0.000 1.017 197 S CB -0.405 62.850 63.200 0.093 0.000 0.780 197 S HN 0.219 nan 8.310 nan 0.000 0.476 198 M N 0.218 119.877 119.600 0.099 0.000 2.762 198 M HA -0.199 4.282 4.480 0.001 0.000 0.190 198 M C -0.427 175.890 176.300 0.027 0.000 0.586 198 M CA 0.433 55.776 55.300 0.072 0.000 0.620 198 M CB -2.885 29.742 32.600 0.045 0.000 2.269 198 M HN 0.385 nan 8.290 nan 0.000 0.563 199 N N 0.942 119.666 118.700 0.040 0.000 2.525 199 N HA 0.325 5.066 4.740 0.001 0.000 0.271 199 N C -0.029 175.347 175.510 -0.223 0.000 1.194 199 N CA -0.172 52.807 53.050 -0.120 0.000 0.964 199 N CB 0.769 39.202 38.487 -0.090 0.000 1.126 199 N HN 0.242 nan 8.380 nan 0.000 0.452 200 E N 1.307 121.231 120.200 -0.461 0.000 2.166 200 E HA 0.391 4.742 4.350 0.001 0.000 0.275 200 E C -1.102 174.985 176.600 -0.855 0.000 0.941 200 E CA -0.385 55.742 56.400 -0.455 0.000 0.784 200 E CB 1.285 30.805 29.700 -0.299 0.000 1.115 200 E HN 0.330 nan 8.360 nan 0.000 0.399 201 F N 1.549 121.140 119.950 -0.598 0.000 2.577 201 F HA 0.431 4.958 4.527 0.001 0.000 0.318 201 F C -0.153 175.112 175.800 -0.892 0.000 1.065 201 F CA -1.152 56.390 58.000 -0.764 0.000 0.929 201 F CB 1.202 39.641 39.000 -0.935 0.000 1.237 201 F HN 0.221 nan 8.300 nan 0.000 0.468 202 I N 1.784 122.098 120.570 -0.427 0.000 2.359 202 I HA 0.212 4.382 4.170 0.001 0.000 0.294 202 I C -0.081 175.881 176.117 -0.258 0.000 0.987 202 I CA -0.759 60.303 61.300 -0.397 0.000 1.225 202 I CB 1.291 39.028 38.000 -0.439 0.000 1.366 202 I HN 0.607 nan 8.210 nan 0.000 0.466 203 Q N 4.828 124.440 119.800 -0.313 0.000 2.300 203 Q HA -0.027 4.314 4.340 0.001 0.000 0.280 203 Q C -0.251 175.682 176.000 -0.112 0.000 1.033 203 Q CA 0.318 55.967 55.803 -0.256 0.000 0.903 203 Q CB 0.413 28.528 28.738 -1.038 0.000 1.195 203 Q HN 0.446 nan 8.270 nan 0.000 0.386 204 D N 5.928 126.348 120.400 0.034 0.000 2.358 204 D HA 0.035 4.675 4.640 0.001 0.000 0.258 204 D C -1.604 174.717 176.300 0.035 0.000 1.223 204 D CA -1.777 52.309 54.000 0.144 0.000 0.886 204 D CB 1.214 42.097 40.800 0.138 0.000 1.120 204 D HN 0.491 nan 8.370 nan 0.000 0.482 205 P HA -0.168 nan 4.420 nan 0.000 0.220 205 P C 0.885 178.262 177.300 0.128 0.000 1.144 205 P CA 0.842 63.989 63.100 0.078 0.000 0.800 205 P CB 0.243 31.941 31.700 -0.002 0.000 0.772 206 A N -0.397 122.458 122.820 0.058 0.000 1.970 206 A HA -0.084 4.237 4.320 0.001 0.000 0.216 206 A C 2.159 179.616 177.584 -0.211 0.000 1.170 206 A CA 0.898 52.898 52.037 -0.061 0.000 0.645 206 A CB -1.374 17.581 19.000 -0.075 0.000 0.816 206 A HN 0.175 nan 8.150 nan 0.000 0.447 207 L N -0.335 120.782 121.223 -0.177 0.000 2.109 207 L HA -0.056 4.285 4.340 0.001 0.000 0.207 207 L C 2.401 179.218 176.870 -0.087 0.000 1.086 207 L CA 2.565 57.285 54.840 -0.200 0.000 0.760 207 L CB -0.873 41.095 42.059 -0.152 0.000 0.910 207 L HN 0.335 nan 8.230 nan 0.000 0.437 208 T N -0.172 114.370 114.554 -0.019 0.000 2.708 208 T HA -0.191 4.160 4.350 0.001 0.000 0.266 208 T C 1.781 176.467 174.700 -0.023 0.000 1.037 208 T CA 1.737 63.873 62.100 0.061 0.000 1.146 208 T CB -0.403 68.566 68.868 0.168 0.000 0.865 208 T HN 0.276 nan 8.240 nan 0.000 0.435 209 L N 0.911 122.022 121.223 -0.187 0.000 2.046 209 L HA 0.048 4.388 4.340 0.001 0.000 0.208 209 L C 2.318 178.998 176.870 -0.317 0.000 1.077 209 L CA 1.720 56.285 54.840 -0.457 0.000 0.747 209 L CB -0.669 40.944 42.059 -0.743 0.000 0.896 209 L HN 0.259 nan 8.230 nan 0.000 0.432 210 M N -1.592 117.834 119.600 -0.291 0.000 2.149 210 M HA -0.263 4.217 4.480 0.001 0.000 0.261 210 M C 2.317 178.492 176.300 -0.208 0.000 1.064 210 M CA 1.981 57.108 55.300 -0.288 0.000 1.102 210 M CB -0.751 31.659 32.600 -0.317 0.000 1.369 210 M HN 0.476 nan 8.290 nan 0.000 0.408 211 H N 0.337 119.283 119.070 -0.206 0.000 2.319 211 H HA -0.174 4.383 4.556 0.001 0.000 0.299 211 H C 2.180 177.379 175.328 -0.215 0.000 1.092 211 H CA 1.842 57.783 56.048 -0.178 0.000 1.302 211 H CB 0.238 29.981 29.762 -0.032 0.000 1.373 211 H HN 0.256 nan 8.280 nan 0.000 0.497 212 Q N 0.363 120.227 119.800 0.108 0.000 2.119 212 Q HA -0.097 4.243 4.340 0.001 0.000 0.201 212 Q C 2.676 178.657 176.000 -0.031 0.000 0.972 212 Q CA 1.062 56.941 55.803 0.126 0.000 0.847 212 Q CB -0.249 28.538 28.738 0.080 0.000 0.903 212 Q HN 0.562 nan 8.270 nan 0.000 0.433 213 L N 0.009 121.139 121.223 -0.155 0.000 2.201 213 L HA -0.121 4.219 4.340 0.001 0.000 0.212 213 L C 2.268 178.971 176.870 -0.278 0.000 1.105 213 L CA 0.680 55.401 54.840 -0.199 0.000 0.775 213 L CB -0.359 41.535 42.059 -0.275 0.000 0.913 213 L HN 0.180 nan 8.230 nan 0.000 0.440 214 I N -1.277 119.061 120.570 -0.387 0.000 2.286 214 I HA -0.261 3.910 4.170 0.001 0.000 0.245 214 I C 2.587 178.317 176.117 -0.645 0.000 1.104 214 I CA 0.836 61.796 61.300 -0.567 0.000 1.397 214 I CB -0.495 37.145 38.000 -0.601 0.000 1.072 214 I HN 0.310 nan 8.210 nan 0.000 0.417 215 H N 0.502 119.359 119.070 -0.356 0.000 2.353 215 H HA -0.083 4.473 4.556 0.001 0.000 0.300 215 H C 2.616 177.890 175.328 -0.090 0.000 1.090 215 H CA 1.458 57.397 56.048 -0.181 0.000 1.327 215 H CB -0.267 29.473 29.762 -0.038 0.000 1.383 215 H HN 0.214 nan 8.280 nan 0.000 0.508 216 S N 0.786 116.514 115.700 0.046 0.000 2.359 216 S HA -0.139 4.331 4.470 0.001 0.000 0.224 216 S C 2.309 176.939 174.600 0.050 0.000 1.035 216 S CA 1.098 59.330 58.200 0.052 0.000 1.018 216 S CB -0.478 62.739 63.200 0.029 0.000 0.876 216 S HN 0.182 nan 8.310 nan 0.000 0.448 217 L N 1.696 122.893 121.223 -0.043 0.000 2.012 217 L HA -0.170 4.170 4.340 0.001 0.000 0.210 217 L C 2.015 178.996 176.870 0.185 0.000 1.073 217 L CA 1.958 56.814 54.840 0.027 0.000 0.748 217 L CB -0.882 41.093 42.059 -0.139 0.000 0.891 217 L HN 0.439 nan 8.230 nan 0.000 0.431 218 H N -1.517 117.574 119.070 0.036 0.000 2.319 218 H HA -0.126 4.431 4.556 0.001 0.000 0.299 218 H C 2.046 177.454 175.328 0.133 0.000 1.092 218 H CA 0.678 56.752 56.048 0.044 0.000 1.302 218 H CB -0.324 29.466 29.762 0.046 0.000 1.373 218 H HN 0.548 nan 8.280 nan 0.000 0.497 219 G N 0.706 109.658 108.800 0.254 0.000 2.404 219 G HA2 -0.204 3.756 3.960 0.001 0.000 0.215 219 G HA3 -0.204 3.756 3.960 0.001 0.000 0.215 219 G C 1.670 176.682 174.900 0.187 0.000 1.174 219 G CA 0.555 45.765 45.100 0.183 0.000 0.780 219 G HN 0.208 nan 8.290 nan 0.000 0.537 220 L N -1.103 120.231 121.223 0.185 0.000 2.127 220 L HA -0.076 4.265 4.340 0.001 0.000 0.211 220 L C 2.214 179.151 176.870 0.113 0.000 1.089 220 L CA 0.821 55.745 54.840 0.141 0.000 0.757 220 L CB -0.259 41.871 42.059 0.118 0.000 0.899 220 L HN 0.202 nan 8.230 nan 0.000 0.434 221 Y N 0.055 120.435 120.300 0.135 0.000 2.462 221 Y HA 0.184 4.734 4.550 0.001 0.000 0.293 221 Y C 1.630 177.708 175.900 0.297 0.000 1.195 221 Y CA 0.226 58.432 58.100 0.176 0.000 1.276 221 Y CB -0.225 38.327 38.460 0.154 0.000 1.082 221 Y HN 0.214 nan 8.280 nan 0.000 0.514 222 G N 0.793 109.784 108.800 0.319 0.000 2.356 222 G HA2 -0.261 3.700 3.960 0.001 0.000 0.296 222 G HA3 -0.261 3.700 3.960 0.001 0.000 0.296 222 G C 0.690 175.719 174.900 0.216 0.000 1.022 222 G CA 0.455 45.706 45.100 0.252 0.000 0.961 222 G HN 0.582 nan 8.290 nan 0.000 0.510 223 A N -1.045 121.896 122.820 0.202 0.000 2.545 223 A HA 0.534 4.854 4.320 0.001 0.000 0.277 223 A C 1.572 179.205 177.584 0.082 0.000 1.301 223 A CA 0.650 52.768 52.037 0.135 0.000 0.935 223 A CB 0.093 19.162 19.000 0.115 0.000 1.093 223 A HN 0.434 nan 8.150 nan 0.000 0.519 224 K N -0.516 119.915 120.400 0.051 0.000 2.367 224 K HA 0.095 4.416 4.320 0.001 0.000 0.194 224 K C 1.948 178.513 176.600 -0.058 0.000 1.027 224 K CA 0.469 56.767 56.287 0.018 0.000 1.075 224 K CB 0.254 32.769 32.500 0.025 0.000 0.845 224 K HN 0.441 nan 8.250 nan 0.000 0.529 225 G N 2.260 111.003 108.800 -0.095 0.000 2.574 225 G HA2 -0.252 3.708 3.960 0.001 0.000 0.220 225 G HA3 -0.252 3.708 3.960 0.001 0.000 0.220 225 G C 1.332 176.137 174.900 -0.157 0.000 1.173 225 G CA 0.893 45.902 45.100 -0.152 0.000 0.772 225 G HN 0.097 nan 8.290 nan 0.000 0.585 226 I N 1.367 121.839 120.570 -0.163 0.000 2.731 226 I HA -0.023 4.148 4.170 0.001 0.000 0.260 226 I C 3.105 179.024 176.117 -0.330 0.000 1.138 226 I CA 1.707 62.812 61.300 -0.326 0.000 1.461 226 I CB -1.325 36.514 38.000 -0.268 0.000 1.128 226 I HN 0.376 nan 8.210 nan 0.000 0.438 227 T N -1.302 113.169 114.554 -0.138 0.000 2.929 227 T HA -0.115 4.235 4.350 0.001 0.000 0.271 227 T C 1.478 176.163 174.700 -0.024 0.000 1.085 227 T CA 1.709 63.777 62.100 -0.052 0.000 1.125 227 T CB -0.861 68.019 68.868 0.020 0.000 0.874 227 T HN 0.397 nan 8.240 nan 0.000 0.494 228 T N -2.224 112.297 114.554 -0.055 0.000 3.145 228 T HA 0.383 4.734 4.350 0.001 0.000 0.255 228 T C 1.344 176.016 174.700 -0.045 0.000 1.039 228 T CA -0.289 61.796 62.100 -0.026 0.000 0.928 228 T CB 0.299 69.151 68.868 -0.027 0.000 1.029 228 T HN 0.480 nan 8.240 nan 0.000 0.554 229 K N 0.051 120.375 120.400 -0.127 0.000 2.161 229 K HA 0.146 4.467 4.320 0.001 0.000 0.205 229 K C -0.401 176.209 176.600 0.016 0.000 1.035 229 K CA 0.002 56.210 56.287 -0.132 0.000 0.970 229 K CB 0.264 32.559 32.500 -0.343 0.000 0.866 229 K HN 0.250 nan 8.250 nan 0.000 0.461 230 Y N 2.117 122.428 120.300 0.019 0.000 2.359 230 Y HA 0.158 4.708 4.550 0.001 0.000 0.330 230 Y C 0.652 176.562 175.900 0.016 0.000 1.143 230 Y CA -0.548 57.556 58.100 0.008 0.000 1.318 230 Y CB 0.791 39.245 38.460 -0.010 0.000 1.234 230 Y HN 0.206 nan 8.280 nan 0.000 0.522 231 T N -0.105 114.555 114.554 0.178 0.000 2.838 231 T HA 0.798 5.148 4.350 0.001 0.000 0.292 231 T C -1.070 173.656 174.700 0.044 0.000 1.113 231 T CA -0.855 61.316 62.100 0.118 0.000 1.008 231 T CB 1.776 70.715 68.868 0.118 0.000 1.259 231 T HN 0.178 nan 8.240 nan 0.000 0.520 232 I N 2.124 122.721 120.570 0.045 0.000 2.433 232 I HA 0.511 4.682 4.170 0.001 0.000 0.292 232 I C 0.670 176.825 176.117 0.064 0.000 1.001 232 I CA -0.229 61.065 61.300 -0.011 0.000 1.119 232 I CB 2.155 40.078 38.000 -0.127 0.000 1.289 232 I HN 1.008 nan 8.210 nan 0.000 0.438 233 T N 1.756 116.332 114.554 0.036 0.000 2.945 233 T HA 0.401 4.751 4.350 0.001 0.000 0.286 233 T C 0.840 175.565 174.700 0.041 0.000 1.025 233 T CA -0.722 61.405 62.100 0.046 0.000 1.039 233 T CB 1.362 70.248 68.868 0.030 0.000 1.068 233 T HN 0.617 nan 8.240 nan 0.000 0.497 234 Q N 1.583 121.408 119.800 0.042 0.000 2.061 234 Q HA -0.132 4.209 4.340 0.001 0.000 0.204 234 Q C 1.580 177.592 176.000 0.021 0.000 0.984 234 Q CA 1.306 57.128 55.803 0.033 0.000 0.846 234 Q CB -0.321 28.432 28.738 0.025 0.000 0.902 234 Q HN 0.707 nan 8.270 nan 0.000 0.421 235 K N 0.750 121.160 120.400 0.016 0.000 3.225 235 K HA -0.022 4.298 4.320 0.001 0.000 0.282 235 K C 0.003 176.606 176.600 0.005 0.000 1.060 235 K CA 0.086 56.378 56.287 0.009 0.000 1.186 235 K CB -0.006 32.499 32.500 0.008 0.000 1.214 235 K HN 0.352 nan 8.250 nan 0.000 0.428 236 Q N 0.463 120.266 119.800 0.005 0.000 2.248 236 Q HA 0.073 4.414 4.340 0.001 0.000 0.324 236 Q C -0.348 175.648 176.000 -0.007 0.000 0.867 236 Q CA -0.013 55.787 55.803 -0.006 0.000 1.101 236 Q CB 0.002 28.734 28.738 -0.011 0.000 1.328 236 Q HN 0.616 nan 8.270 nan 0.000 0.408 237 N N -1.187 117.513 118.700 -0.000 0.000 2.599 237 N HA -0.155 4.586 4.740 0.001 0.000 0.195 237 N C -1.545 173.974 175.510 0.014 0.000 1.424 237 N CA 1.101 54.152 53.050 0.002 0.000 2.559 237 N CB -1.376 37.107 38.487 -0.007 0.000 0.894 237 N HN 0.380 nan 8.380 nan 0.000 0.496 238 P HA 0.065 nan 4.420 nan 0.000 0.214 238 P C 1.136 178.453 177.300 0.028 0.000 1.162 238 P CA 1.682 64.807 63.100 0.042 0.000 0.871 238 P CB 0.106 31.854 31.700 0.079 0.000 0.783 239 L N -2.958 118.280 121.223 0.025 0.000 5.279 239 L HA -0.203 4.137 4.340 0.001 0.000 0.428 239 L C 1.565 178.439 176.870 0.008 0.000 0.974 239 L CA 0.524 55.372 54.840 0.014 0.000 1.338 239 L CB -1.859 40.205 42.059 0.008 0.000 1.740 239 L HN 0.027 nan 8.230 nan 0.000 0.657 240 I N -0.098 120.478 120.570 0.010 0.000 3.728 240 I HA 0.044 4.214 4.170 0.001 0.000 0.307 240 I C 1.732 177.842 176.117 -0.012 0.000 1.276 240 I CA 1.388 62.679 61.300 -0.014 0.000 1.285 240 I CB -0.947 37.037 38.000 -0.027 0.000 1.038 240 I HN 0.444 nan 8.210 nan 0.000 0.445 241 T N 0.343 114.913 114.554 0.027 0.000 2.828 241 T HA 0.226 4.576 4.350 0.001 0.000 0.290 241 T C 0.379 175.094 174.700 0.025 0.000 1.019 241 T CA -0.511 61.617 62.100 0.046 0.000 1.031 241 T CB 1.192 70.122 68.868 0.104 0.000 1.001 241 T HN 0.066 nan 8.240 nan 0.000 0.531 242 N N 2.124 120.842 118.700 0.029 0.000 2.485 242 N HA 0.333 5.073 4.740 0.001 0.000 0.243 242 N C 1.231 176.759 175.510 0.031 0.000 0.987 242 N CA -0.303 52.759 53.050 0.019 0.000 0.940 242 N CB 0.640 39.131 38.487 0.006 0.000 1.122 242 N HN 0.851 nan 8.380 nan 0.000 0.509 243 I N 0.466 121.051 120.570 0.025 0.000 4.890 243 I HA -0.579 3.591 4.170 0.001 0.000 0.039 243 I C 2.300 178.439 176.117 0.037 0.000 0.635 243 I CA 1.813 63.129 61.300 0.027 0.000 0.282 243 I CB -0.767 37.246 38.000 0.021 0.000 0.359 243 I HN 0.525 nan 8.210 nan 0.000 0.151 244 R N 2.144 122.668 120.500 0.039 0.000 2.198 244 R HA -0.111 4.229 4.340 0.001 0.000 0.258 244 R C 0.779 177.116 176.300 0.062 0.000 1.173 244 R CA 1.877 58.005 56.100 0.047 0.000 0.991 244 R CB -0.499 29.829 30.300 0.047 0.000 0.879 244 R HN 1.082 nan 8.270 nan 0.000 0.460 245 G N -1.880 106.966 108.800 0.076 0.000 2.675 245 G HA2 -0.169 3.792 3.960 0.001 0.000 0.686 245 G HA3 -0.169 3.792 3.960 0.001 0.000 0.686 245 G C -0.837 174.147 174.900 0.140 0.000 1.215 245 G CA -0.396 44.765 45.100 0.101 0.000 0.777 245 G HN 0.167 nan 8.290 nan 0.000 0.638 246 T N 3.224 117.905 114.554 0.212 0.000 2.771 246 T HA 0.484 4.835 4.350 0.001 0.000 0.281 246 T C 0.603 175.504 174.700 0.335 0.000 0.982 246 T CA -0.783 61.492 62.100 0.292 0.000 0.978 246 T CB 0.758 69.876 68.868 0.415 0.000 0.930 246 T HN 0.630 nan 8.240 nan 0.000 0.447 247 N N 2.423 121.262 118.700 0.232 0.000 2.441 247 N HA 0.042 4.782 4.740 0.001 0.000 0.251 247 N C 1.732 177.435 175.510 0.322 0.000 1.242 247 N CA -0.183 52.988 53.050 0.202 0.000 0.898 247 N CB 0.742 39.297 38.487 0.113 0.000 1.100 247 N HN 0.697 nan 8.380 nan 0.000 0.443 248 I N -1.389 119.328 120.570 0.246 0.000 2.756 248 I HA -0.132 4.038 4.170 0.001 0.000 0.262 248 I C 1.843 178.125 176.117 0.276 0.000 1.225 248 I CA 0.984 62.450 61.300 0.277 0.000 1.472 248 I CB -0.155 37.912 38.000 0.111 0.000 1.094 248 I HN 0.386 nan 8.210 nan 0.000 0.454 249 E N 2.266 122.584 120.200 0.197 0.000 2.097 249 E HA -0.263 4.087 4.350 0.001 0.000 0.196 249 E C 2.002 178.747 176.600 0.242 0.000 1.000 249 E CA 1.807 58.330 56.400 0.205 0.000 0.804 249 E CB -0.150 29.644 29.700 0.156 0.000 0.740 249 E HN 0.520 nan 8.360 nan 0.000 0.454 250 E N -0.354 119.919 120.200 0.122 0.000 2.051 250 E HA -0.167 4.183 4.350 0.001 0.000 0.192 250 E C 2.095 178.539 176.600 -0.259 0.000 0.991 250 E CA 1.138 57.403 56.400 -0.226 0.000 0.799 250 E CB -0.531 28.706 29.700 -0.771 0.000 0.748 250 E HN 0.399 nan 8.360 nan 0.000 0.449 251 F N 0.852 120.774 119.950 -0.047 0.000 2.146 251 F HA -0.087 4.441 4.527 0.001 0.000 0.298 251 F C 2.484 178.343 175.800 0.098 0.000 1.096 251 F CA 0.632 58.670 58.000 0.064 0.000 1.275 251 F CB -0.706 38.331 39.000 0.062 0.000 1.008 251 F HN -0.054 nan 8.300 nan 0.000 0.480 252 L N -0.731 120.645 121.223 0.254 0.000 2.083 252 L HA -0.204 4.137 4.340 0.001 0.000 0.209 252 L C 2.328 179.305 176.870 0.177 0.000 1.083 252 L CA 1.544 56.488 54.840 0.173 0.000 0.752 252 L CB -0.932 41.195 42.059 0.113 0.000 0.899 252 L HN 0.150 nan 8.230 nan 0.000 0.433 253 T N -0.918 113.705 114.554 0.115 0.000 2.896 253 T HA -0.139 4.212 4.350 0.001 0.000 0.263 253 T C 1.530 176.154 174.700 -0.127 0.000 1.050 253 T CA 0.927 62.958 62.100 -0.114 0.000 1.140 253 T CB -0.194 68.337 68.868 -0.562 0.000 0.877 253 T HN 0.181 nan 8.240 nan 0.000 0.457 254 F N 1.642 121.542 119.950 -0.083 0.000 2.128 254 F HA 0.282 4.809 4.527 0.001 0.000 0.295 254 F C 1.623 177.486 175.800 0.105 0.000 1.100 254 F CA 1.133 59.176 58.000 0.071 0.000 1.260 254 F CB -0.622 38.453 39.000 0.125 0.000 1.009 254 F HN 0.364 nan 8.300 nan 0.000 0.476 255 G N -0.258 108.614 108.800 0.120 0.000 2.542 255 G HA2 0.209 4.170 3.960 0.001 0.000 0.235 255 G HA3 0.209 4.170 3.960 0.001 0.000 0.235 255 G C 0.730 175.596 174.900 -0.057 0.000 1.286 255 G CA 0.047 45.164 45.100 0.028 0.000 0.904 255 G HN 1.564 nan 8.290 nan 0.000 0.577 256 G N -2.200 106.379 108.800 -0.369 0.000 2.566 256 G HA2 0.071 4.032 3.960 0.001 0.000 0.280 256 G HA3 0.071 4.032 3.960 0.001 0.000 0.280 256 G C 1.796 176.466 174.900 -0.384 0.000 1.225 256 G CA 2.714 47.220 45.100 -0.990 0.000 0.966 256 G HN 2.690 nan 8.290 nan 0.000 0.560 257 T N -2.156 112.245 114.554 -0.254 0.000 2.962 257 T HA -0.014 4.336 4.350 0.001 0.000 0.270 257 T C 1.648 176.381 174.700 0.055 0.000 1.088 257 T CA 2.076 64.135 62.100 -0.069 0.000 1.127 257 T CB -0.234 68.623 68.868 -0.017 0.000 0.883 257 T HN 0.453 nan 8.240 nan 0.000 0.493 258 D N 1.027 121.529 120.400 0.170 0.000 2.265 258 D HA 0.000 4.641 4.640 0.001 0.000 0.208 258 D C 1.650 178.095 176.300 0.242 0.000 0.977 258 D CA 0.345 54.539 54.000 0.323 0.000 0.871 258 D CB -0.293 40.803 40.800 0.493 0.000 0.925 258 D HN 0.285 nan 8.370 nan 0.000 0.485 259 L N 0.563 121.861 121.223 0.125 0.000 2.291 259 L HA -0.044 4.296 4.340 0.001 0.000 0.214 259 L C 1.561 178.445 176.870 0.024 0.000 1.120 259 L CA 1.129 56.011 54.840 0.070 0.000 0.799 259 L CB -0.903 41.173 42.059 0.029 0.000 0.925 259 L HN 0.100 nan 8.230 nan 0.000 0.446 260 N N -0.535 118.175 118.700 0.017 0.000 2.364 260 N HA -0.144 4.596 4.740 0.001 0.000 0.183 260 N C 1.817 177.311 175.510 -0.027 0.000 1.022 260 N CA 0.692 53.738 53.050 -0.006 0.000 0.883 260 N CB -0.051 38.434 38.487 -0.003 0.000 0.965 260 N HN 0.341 nan 8.380 nan 0.000 0.438 261 I N 0.789 121.336 120.570 -0.039 0.000 2.315 261 I HA -0.136 4.034 4.170 0.001 0.000 0.248 261 I C 0.219 176.254 176.117 -0.136 0.000 1.117 261 I CA 0.485 61.712 61.300 -0.122 0.000 1.404 261 I CB -0.071 37.771 38.000 -0.263 0.000 1.071 261 I HN 0.033 nan 8.210 nan 0.000 0.419 262 I N 2.062 122.573 120.570 -0.098 0.000 2.581 262 I HA -0.057 4.114 4.170 0.001 0.000 0.285 262 I C 1.165 177.247 176.117 -0.057 0.000 1.129 262 I CA 0.427 61.682 61.300 -0.075 0.000 1.397 262 I CB 0.111 38.089 38.000 -0.038 0.000 1.399 262 I HN 0.167 nan 8.210 nan 0.000 0.537 263 T N 1.338 115.852 114.554 -0.067 0.000 2.813 263 T HA 0.067 4.418 4.350 0.001 0.000 0.297 263 T C 1.263 175.939 174.700 -0.039 0.000 1.036 263 T CA -0.442 61.623 62.100 -0.059 0.000 1.044 263 T CB 0.963 69.783 68.868 -0.080 0.000 0.993 263 T HN 0.489 nan 8.240 nan 0.000 0.535 264 S N 0.331 116.009 115.700 -0.036 0.000 2.447 264 S HA 0.037 4.508 4.470 0.001 0.000 0.233 264 S C 2.177 176.764 174.600 -0.020 0.000 1.006 264 S CA 0.770 58.954 58.200 -0.026 0.000 0.957 264 S CB -1.003 62.179 63.200 -0.031 0.000 0.773 264 S HN 0.845 nan 8.310 nan 0.000 0.507 265 A N 0.847 123.649 122.820 -0.031 0.000 1.872 265 A HA -0.063 4.258 4.320 0.001 0.000 0.214 265 A C 2.040 179.630 177.584 0.011 0.000 1.187 265 A CA 1.151 53.174 52.037 -0.024 0.000 0.614 265 A CB -0.609 18.357 19.000 -0.058 0.000 0.826 265 A HN 0.580 nan 8.150 nan 0.000 0.442 266 Q N -0.119 119.681 119.800 -0.001 0.000 2.061 266 Q HA -0.140 4.201 4.340 0.001 0.000 0.204 266 Q C 2.476 178.560 176.000 0.140 0.000 0.984 266 Q CA 1.870 57.740 55.803 0.111 0.000 0.846 266 Q CB -0.263 28.521 28.738 0.077 0.000 0.902 266 Q HN 0.625 nan 8.270 nan 0.000 0.421 267 S N 1.023 116.764 115.700 0.069 0.000 2.359 267 S HA -0.187 4.284 4.470 0.001 0.000 0.224 267 S C 1.678 176.342 174.600 0.107 0.000 1.035 267 S CA 1.267 59.513 58.200 0.076 0.000 1.018 267 S CB -0.425 62.798 63.200 0.038 0.000 0.876 267 S HN 0.403 nan 8.310 nan 0.000 0.448 268 N N 1.280 120.017 118.700 0.061 0.000 2.166 268 N HA -0.157 4.584 4.740 0.001 0.000 0.186 268 N C 0.977 176.557 175.510 0.117 0.000 1.019 268 N CA 1.368 54.450 53.050 0.053 0.000 0.856 268 N CB -0.313 38.182 38.487 0.012 0.000 0.993 268 N HN 0.237 nan 8.380 nan 0.000 0.426 269 D N 0.865 121.345 120.400 0.133 0.000 2.117 269 D HA -0.089 4.551 4.640 0.001 0.000 0.197 269 D C 2.081 178.463 176.300 0.137 0.000 0.987 269 D CA 0.459 54.552 54.000 0.154 0.000 0.829 269 D CB -0.140 40.818 40.800 0.264 0.000 0.961 269 D HN 0.302 nan 8.370 nan 0.000 0.460 270 I N 0.129 120.796 120.570 0.161 0.000 2.142 270 I HA -0.277 3.894 4.170 0.001 0.000 0.240 270 I C 2.314 178.581 176.117 0.250 0.000 1.078 270 I CA 1.065 62.474 61.300 0.181 0.000 1.343 270 I CB -1.264 36.853 38.000 0.195 0.000 1.046 270 I HN 0.077 nan 8.210 nan 0.000 0.405 271 Y N 2.457 122.794 120.300 0.060 0.000 2.070 271 Y HA -0.352 4.198 4.550 0.001 0.000 0.280 271 Y C 3.048 178.912 175.900 -0.060 0.000 1.148 271 Y CA 3.118 61.093 58.100 -0.207 0.000 1.125 271 Y CB -0.500 37.690 38.460 -0.450 0.000 0.975 271 Y HN 0.350 nan 8.280 nan 0.000 0.492 272 T N -1.704 112.917 114.554 0.111 0.000 2.746 272 T HA -0.201 4.150 4.350 0.001 0.000 0.267 272 T C 1.821 176.472 174.700 -0.082 0.000 1.039 272 T CA 1.597 63.700 62.100 0.005 0.000 1.142 272 T CB -0.645 68.262 68.868 0.064 0.000 0.866 272 T HN 0.381 nan 8.240 nan 0.000 0.444 273 N N 0.952 119.637 118.700 -0.025 0.000 2.188 273 N HA 0.001 4.742 4.740 0.001 0.000 0.184 273 N C 1.808 177.269 175.510 -0.081 0.000 1.018 273 N CA 1.031 54.061 53.050 -0.033 0.000 0.858 273 N CB -0.321 38.167 38.487 0.002 0.000 0.989 273 N HN 0.289 nan 8.380 nan 0.000 0.426 274 L N 1.091 122.263 121.223 -0.085 0.000 2.109 274 L HA -0.016 4.324 4.340 0.001 0.000 0.207 274 L C 2.101 178.735 176.870 -0.393 0.000 1.086 274 L CA 0.972 55.706 54.840 -0.176 0.000 0.760 274 L CB -0.699 41.344 42.059 -0.027 0.000 0.910 274 L HN 0.052 nan 8.230 nan 0.000 0.437 275 L N -0.092 120.829 121.223 -0.505 0.000 2.046 275 L HA -0.095 4.245 4.340 0.001 0.000 0.208 275 L C 2.466 179.058 176.870 -0.463 0.000 1.077 275 L CA 2.114 56.379 54.840 -0.959 0.000 0.747 275 L CB -1.104 40.252 42.059 -1.173 0.000 0.896 275 L HN 0.258 nan 8.230 nan 0.000 0.432 276 A N -0.974 121.674 122.820 -0.285 0.000 1.933 276 A HA -0.195 4.126 4.320 0.001 0.000 0.218 276 A C 2.002 179.516 177.584 -0.116 0.000 1.175 276 A CA 1.755 53.695 52.037 -0.161 0.000 0.628 276 A CB -0.756 18.184 19.000 -0.101 0.000 0.814 276 A HN 0.534 nan 8.150 nan 0.000 0.444 277 D N -1.222 119.114 120.400 -0.106 0.000 2.144 277 D HA -0.125 4.515 4.640 0.001 0.000 0.200 277 D C 1.595 177.893 176.300 -0.003 0.000 0.978 277 D CA 1.172 55.131 54.000 -0.068 0.000 0.833 277 D CB -0.313 40.470 40.800 -0.027 0.000 0.961 277 D HN 0.519 nan 8.370 nan 0.000 0.470 278 Y N 1.282 121.472 120.300 -0.183 0.000 2.314 278 Y HA -0.011 4.539 4.550 0.001 0.000 0.293 278 Y C 2.265 178.032 175.900 -0.221 0.000 1.129 278 Y CA 0.351 58.336 58.100 -0.191 0.000 1.201 278 Y CB -0.381 38.115 38.460 0.060 0.000 0.999 278 Y HN -0.028 nan 8.280 nan 0.000 0.541 279 K N -0.116 120.265 120.400 -0.031 0.000 2.057 279 K HA -0.183 4.138 4.320 0.001 0.000 0.206 279 K C 2.132 178.682 176.600 -0.085 0.000 1.050 279 K CA 1.327 57.577 56.287 -0.062 0.000 0.935 279 K CB -0.037 32.415 32.500 -0.081 0.000 0.715 279 K HN -0.063 nan 8.250 nan 0.000 0.439 280 K N 1.627 121.960 120.400 -0.110 0.000 2.097 280 K HA -0.038 4.282 4.320 0.001 0.000 0.205 280 K C 1.676 178.166 176.600 -0.184 0.000 1.050 280 K CA 1.191 57.410 56.287 -0.112 0.000 0.938 280 K CB -0.194 32.246 32.500 -0.100 0.000 0.718 280 K HN 0.085 nan 8.250 nan 0.000 0.442 281 I N 0.116 120.477 120.570 -0.349 0.000 2.315 281 I HA -0.223 3.947 4.170 0.001 0.000 0.248 281 I C 2.168 178.044 176.117 -0.400 0.000 1.117 281 I CA 1.031 61.987 61.300 -0.574 0.000 1.404 281 I CB -0.333 37.025 38.000 -1.070 0.000 1.071 281 I HN 0.202 nan 8.210 nan 0.000 0.419 282 A N 0.923 123.598 122.820 -0.241 0.000 1.877 282 A HA -0.231 4.089 4.320 0.001 0.000 0.216 282 A C 2.515 180.109 177.584 0.017 0.000 1.186 282 A CA 2.321 54.315 52.037 -0.072 0.000 0.620 282 A CB -0.887 18.132 19.000 0.031 0.000 0.822 282 A HN 0.516 nan 8.150 nan 0.000 0.443 283 S N -0.025 115.673 115.700 -0.004 0.000 2.383 283 S HA -0.190 4.280 4.470 0.001 0.000 0.227 283 S C 1.938 176.555 174.600 0.028 0.000 1.026 283 S CA 1.477 59.695 58.200 0.030 0.000 0.981 283 S CB -0.359 62.846 63.200 0.009 0.000 0.818 283 S HN 0.635 nan 8.310 nan 0.000 0.472 284 K N 0.834 121.225 120.400 -0.015 0.000 2.026 284 K HA -0.052 4.269 4.320 0.001 0.000 0.208 284 K C 2.212 178.848 176.600 0.061 0.000 1.048 284 K CA 1.364 57.661 56.287 0.016 0.000 0.929 284 K CB -0.371 32.132 32.500 0.006 0.000 0.713 284 K HN 0.364 nan 8.250 nan 0.000 0.439 285 L N 1.305 122.550 121.223 0.036 0.000 2.083 285 L HA -0.106 4.235 4.340 0.001 0.000 0.209 285 L C 1.855 178.824 176.870 0.164 0.000 1.083 285 L CA 1.735 56.644 54.840 0.114 0.000 0.752 285 L CB -0.465 41.575 42.059 -0.033 0.000 0.899 285 L HN 0.070 nan 8.230 nan 0.000 0.433 286 S N -0.636 115.207 115.700 0.238 0.000 2.469 286 S HA -0.129 4.342 4.470 0.001 0.000 0.238 286 S C 1.664 176.352 174.600 0.146 0.000 0.998 286 S CA 1.135 59.516 58.200 0.301 0.000 0.957 286 S CB -0.258 63.077 63.200 0.224 0.000 0.764 286 S HN 0.522 nan 8.310 nan 0.000 0.514 287 K N 0.751 121.203 120.400 0.087 0.000 2.353 287 K HA 0.195 4.516 4.320 0.001 0.000 0.195 287 K C -0.068 176.528 176.600 -0.007 0.000 1.031 287 K CA -0.063 56.246 56.287 0.036 0.000 1.079 287 K CB 0.448 32.963 32.500 0.024 0.000 0.857 287 K HN 0.098 nan 8.250 nan 0.000 0.535 288 V N 2.934 122.823 119.914 -0.042 0.000 2.694 288 V HA -0.099 4.022 4.120 0.001 0.000 0.306 288 V C 0.663 176.687 176.094 -0.117 0.000 1.054 288 V CA 0.098 62.290 62.300 -0.180 0.000 1.161 288 V CB 0.465 32.015 31.823 -0.455 0.000 0.916 288 V HN 0.305 nan 8.190 nan 0.000 0.490 289 Q N 3.802 123.531 119.800 -0.119 0.000 2.354 289 Q HA -0.007 4.334 4.340 0.001 0.000 0.310 289 Q C 0.589 176.565 176.000 -0.040 0.000 1.104 289 Q CA 1.071 56.837 55.803 -0.061 0.000 0.968 289 Q CB 0.902 29.610 28.738 -0.051 0.000 1.251 289 Q HN 0.720 nan 8.270 nan 0.000 0.411 290 V N -0.216 119.693 119.914 -0.009 0.000 3.528 290 V HA 0.138 4.258 4.120 0.001 0.000 0.294 290 V C 1.359 177.462 176.094 0.016 0.000 1.404 290 V CA 0.816 63.122 62.300 0.011 0.000 1.065 290 V CB -0.272 31.561 31.823 0.018 0.000 0.904 290 V HN 0.750 nan 8.190 nan 0.000 0.435 291 S N 0.791 116.496 115.700 0.009 0.000 2.370 291 S HA -0.143 4.328 4.470 0.001 0.000 0.226 291 S C 1.131 175.746 174.600 0.024 0.000 1.033 291 S CA 1.564 59.772 58.200 0.014 0.000 1.011 291 S CB -0.708 62.498 63.200 0.010 0.000 0.852 291 S HN 0.654 nan 8.310 nan 0.000 0.457 292 N N 2.256 120.974 118.700 0.030 0.000 2.444 292 N HA 0.336 5.077 4.740 0.001 0.000 0.262 292 N C -1.982 173.563 175.510 0.059 0.000 0.974 292 N CA -2.108 50.968 53.050 0.045 0.000 0.933 292 N CB 1.981 40.500 38.487 0.054 0.000 1.137 292 N HN 0.107 nan 8.380 nan 0.000 0.498 293 P HA -0.021 nan 4.420 nan 0.000 0.222 293 P C 1.240 178.590 177.300 0.083 0.000 1.153 293 P CA 0.588 63.727 63.100 0.066 0.000 0.798 293 P CB 0.567 32.297 31.700 0.051 0.000 0.796 294 L N -1.056 120.216 121.223 0.081 0.000 2.633 294 L HA -0.059 4.282 4.340 0.001 0.000 0.235 294 L C 2.173 179.125 176.870 0.136 0.000 1.163 294 L CA 0.206 55.100 54.840 0.091 0.000 0.859 294 L CB -0.686 41.419 42.059 0.077 0.000 0.973 294 L HN -0.010 nan 8.230 nan 0.000 0.451 295 L N -0.654 120.668 121.223 0.164 0.000 2.509 295 L HA 0.027 4.368 4.340 0.001 0.000 0.222 295 L C 1.770 178.820 176.870 0.300 0.000 1.123 295 L CA 1.170 56.167 54.840 0.262 0.000 0.856 295 L CB -0.531 41.665 42.059 0.227 0.000 0.985 295 L HN 0.204 nan 8.230 nan 0.000 0.456 296 N N 0.058 118.879 118.700 0.202 0.000 2.069 296 N HA -0.168 4.573 4.740 0.001 0.000 0.191 296 N C -1.026 174.588 175.510 0.174 0.000 1.031 296 N CA 1.520 54.685 53.050 0.192 0.000 0.852 296 N CB -0.706 37.861 38.487 0.133 0.000 1.018 296 N HN 0.290 nan 8.380 nan 0.000 0.423 297 P HA -0.145 nan 4.420 nan 0.000 0.218 297 P C 0.676 177.953 177.300 -0.039 0.000 1.148 297 P CA 1.020 64.129 63.100 0.015 0.000 0.822 297 P CB 0.021 31.697 31.700 -0.040 0.000 0.784 298 Y N 0.373 120.665 120.300 -0.014 0.000 2.314 298 Y HA -0.087 4.464 4.550 0.001 0.000 0.293 298 Y C 2.061 177.887 175.900 -0.123 0.000 1.129 298 Y CA 1.239 59.227 58.100 -0.187 0.000 1.201 298 Y CB -0.445 37.909 38.460 -0.177 0.000 0.999 298 Y HN -0.119 nan 8.280 nan 0.000 0.541 299 K N -0.250 120.392 120.400 0.404 0.000 2.026 299 K HA -0.170 4.151 4.320 0.001 0.000 0.208 299 K C 1.586 178.331 176.600 0.242 0.000 1.048 299 K CA 1.560 58.125 56.287 0.463 0.000 0.929 299 K CB -0.198 32.556 32.500 0.424 0.000 0.713 299 K HN 0.239 nan 8.250 nan 0.000 0.439 300 D N 0.706 121.204 120.400 0.163 0.000 2.149 300 D HA -0.141 4.500 4.640 0.001 0.000 0.198 300 D C 1.980 178.291 176.300 0.020 0.000 0.990 300 D CA 0.880 54.947 54.000 0.113 0.000 0.839 300 D CB -0.318 40.526 40.800 0.072 0.000 0.948 300 D HN -0.066 nan 8.370 nan 0.000 0.460 301 V N 0.777 120.611 119.914 -0.135 0.000 2.287 301 V HA -0.256 3.864 4.120 0.001 0.000 0.248 301 V C 2.146 178.131 176.094 -0.182 0.000 1.053 301 V CA 1.447 63.581 62.300 -0.276 0.000 1.027 301 V CB -0.546 30.932 31.823 -0.574 0.000 0.646 301 V HN 0.072 nan 8.190 nan 0.000 0.447 302 F N 0.214 120.254 119.950 0.150 0.000 2.325 302 F HA -0.025 4.503 4.527 0.001 0.000 0.299 302 F C 2.381 178.298 175.800 0.195 0.000 1.090 302 F CA 1.149 59.289 58.000 0.233 0.000 1.392 302 F CB -0.692 38.551 39.000 0.406 0.000 1.053 302 F HN 0.242 nan 8.300 nan 0.000 0.521 303 E N 0.640 120.986 120.200 0.243 0.000 2.051 303 E HA -0.206 4.145 4.350 0.001 0.000 0.192 303 E C 2.348 179.069 176.600 0.202 0.000 0.991 303 E CA 1.233 57.750 56.400 0.194 0.000 0.799 303 E CB -0.126 29.724 29.700 0.250 0.000 0.748 303 E HN 0.285 nan 8.360 nan 0.000 0.449 304 A N 1.563 124.469 122.820 0.143 0.000 1.872 304 A HA -0.174 4.146 4.320 0.001 0.000 0.214 304 A C 2.151 179.788 177.584 0.089 0.000 1.187 304 A CA 1.605 53.706 52.037 0.107 0.000 0.614 304 A CB -0.522 18.513 19.000 0.058 0.000 0.826 304 A HN 0.225 nan 8.150 nan 0.000 0.442 305 K N -1.376 119.038 120.400 0.023 0.000 2.063 305 K HA -0.186 4.135 4.320 0.001 0.000 0.208 305 K C 1.132 177.609 176.600 -0.205 0.000 1.048 305 K CA 1.856 58.058 56.287 -0.143 0.000 0.928 305 K CB -0.298 31.971 32.500 -0.386 0.000 0.713 305 K HN 0.592 nan 8.250 nan 0.000 0.442 306 Y N -0.055 120.272 120.300 0.044 0.000 2.461 306 Y HA 0.216 4.767 4.550 0.001 0.000 0.277 306 Y C 0.917 176.902 175.900 0.142 0.000 1.182 306 Y CA 0.186 58.252 58.100 -0.058 0.000 1.276 306 Y CB 0.704 38.996 38.460 -0.280 0.000 1.087 306 Y HN 0.311 nan 8.280 nan 0.000 0.519 307 G N 1.527 110.488 108.800 0.268 0.000 2.350 307 G HA2 -0.278 3.682 3.960 0.001 0.000 0.298 307 G HA3 -0.278 3.682 3.960 0.001 0.000 0.298 307 G C -0.336 174.724 174.900 0.268 0.000 1.037 307 G CA -0.007 45.253 45.100 0.267 0.000 1.074 307 G HN 0.320 nan 8.290 nan 0.000 0.511 308 L N -0.441 120.937 121.223 0.258 0.000 2.344 308 L HA 0.680 5.020 4.340 0.001 0.000 0.272 308 L C -0.094 176.936 176.870 0.267 0.000 1.035 308 L CA -1.153 53.848 54.840 0.268 0.000 0.807 308 L CB 1.265 43.503 42.059 0.298 0.000 1.237 308 L HN 0.004 nan 8.230 nan 0.000 0.442 309 D N 0.811 121.355 120.400 0.240 0.000 2.340 309 D HA 0.384 5.024 4.640 0.001 0.000 0.240 309 D C -0.829 175.555 176.300 0.139 0.000 1.001 309 D CA -0.462 53.641 54.000 0.173 0.000 0.888 309 D CB 2.583 43.453 40.800 0.116 0.000 1.310 309 D HN 0.278 nan 8.370 nan 0.000 0.474 310 K N 1.531 121.947 120.400 0.026 0.000 2.376 310 K HA 0.272 4.592 4.320 0.001 0.000 0.257 310 K C -0.909 175.630 176.600 -0.102 0.000 0.939 310 K CA -0.692 55.491 56.287 -0.174 0.000 0.809 310 K CB 1.182 33.485 32.500 -0.328 0.000 1.121 310 K HN 0.409 nan 8.250 nan 0.000 0.425 311 D N 2.748 123.087 120.400 -0.102 0.000 2.433 311 D HA 0.149 4.790 4.640 0.001 0.000 0.255 311 D C 0.988 177.251 176.300 -0.061 0.000 1.226 311 D CA -0.393 53.575 54.000 -0.055 0.000 1.015 311 D CB 0.680 41.460 40.800 -0.033 0.000 1.091 311 D HN 0.395 nan 8.370 nan 0.000 0.527 312 A N -0.284 122.515 122.820 -0.035 0.000 2.076 312 A HA -0.114 4.207 4.320 0.001 0.000 0.220 312 A C 1.924 179.488 177.584 -0.034 0.000 1.160 312 A CA 1.370 53.390 52.037 -0.028 0.000 0.653 312 A CB -0.773 18.218 19.000 -0.015 0.000 0.801 312 A HN 0.436 nan 8.150 nan 0.000 0.455 313 S N -1.827 113.849 115.700 -0.040 0.000 2.575 313 S HA 0.367 4.838 4.470 0.001 0.000 0.215 313 S C 1.320 175.886 174.600 -0.056 0.000 0.966 313 S CA 0.697 58.875 58.200 -0.036 0.000 0.911 313 S CB 0.158 63.343 63.200 -0.025 0.000 0.780 313 S HN 1.600 nan 8.310 nan 0.000 0.514 314 G N 1.672 110.412 108.800 -0.100 0.000 2.132 314 G HA2 -0.185 3.775 3.960 0.001 0.000 0.228 314 G HA3 -0.185 3.775 3.960 0.001 0.000 0.228 314 G C -0.138 174.625 174.900 -0.229 0.000 1.000 314 G CA -0.393 44.609 45.100 -0.163 0.000 0.693 314 G HN 0.395 nan 8.290 nan 0.000 0.515 315 I N 0.657 121.121 120.570 -0.178 0.000 2.359 315 I HA 0.455 4.626 4.170 0.001 0.000 0.294 315 I C 0.424 176.454 176.117 -0.145 0.000 0.987 315 I CA -1.691 59.545 61.300 -0.105 0.000 1.225 315 I CB 0.600 38.589 38.000 -0.020 0.000 1.366 315 I HN 0.038 nan 8.210 nan 0.000 0.466 316 Y N 3.733 124.064 120.300 0.052 0.000 2.301 316 Y HA 0.436 4.987 4.550 0.001 0.000 0.325 316 Y C 0.884 176.811 175.900 0.045 0.000 1.203 316 Y CA -0.102 58.036 58.100 0.063 0.000 1.255 316 Y CB 1.387 39.898 38.460 0.085 0.000 1.232 316 Y HN 0.623 nan 8.280 nan 0.000 0.501 317 S N -0.042 115.787 115.700 0.214 0.000 2.556 317 S HA 0.624 5.095 4.470 0.001 0.000 0.271 317 S C -1.433 173.251 174.600 0.141 0.000 1.135 317 S CA -1.101 57.178 58.200 0.130 0.000 0.858 317 S CB 1.001 64.250 63.200 0.081 0.000 1.114 317 S HN 0.339 nan 8.310 nan 0.000 0.468 318 V N 3.301 123.277 119.914 0.103 0.000 2.521 318 V HA 0.258 4.378 4.120 0.001 0.000 0.286 318 V C 0.611 176.780 176.094 0.125 0.000 1.034 318 V CA -0.445 61.931 62.300 0.127 0.000 1.045 318 V CB 0.501 32.362 31.823 0.064 0.000 0.974 318 V HN 0.935 nan 8.190 nan 0.000 0.480 319 N N 5.316 124.121 118.700 0.175 0.000 2.414 319 N HA 0.137 4.878 4.740 0.001 0.000 0.256 319 N C 0.913 176.545 175.510 0.203 0.000 1.029 319 N CA -0.571 52.575 53.050 0.160 0.000 0.948 319 N CB 1.231 39.815 38.487 0.161 0.000 1.102 319 N HN 0.477 nan 8.380 nan 0.000 0.496 320 I N 3.078 123.747 120.570 0.165 0.000 2.264 320 I HA -0.272 3.899 4.170 0.001 0.000 0.248 320 I C 1.760 178.037 176.117 0.267 0.000 1.111 320 I CA 0.862 62.292 61.300 0.216 0.000 1.382 320 I CB -0.978 37.112 38.000 0.151 0.000 1.060 320 I HN 0.574 nan 8.210 nan 0.000 0.418 321 N N 1.467 120.282 118.700 0.191 0.000 2.084 321 N HA -0.165 4.576 4.740 0.001 0.000 0.190 321 N C 1.800 177.418 175.510 0.181 0.000 1.030 321 N CA 1.231 54.380 53.050 0.165 0.000 0.849 321 N CB -0.229 38.329 38.487 0.119 0.000 1.012 321 N HN 0.447 nan 8.380 nan 0.000 0.423 322 K N 0.109 120.625 120.400 0.194 0.000 2.097 322 K HA -0.116 4.204 4.320 0.001 0.000 0.206 322 K C 1.948 178.690 176.600 0.238 0.000 1.049 322 K CA 0.801 57.204 56.287 0.193 0.000 0.933 322 K CB -0.300 32.321 32.500 0.201 0.000 0.717 322 K HN 0.087 nan 8.250 nan 0.000 0.442 323 F N 2.940 122.994 119.950 0.173 0.000 2.095 323 F HA -0.226 4.301 4.527 0.001 0.000 0.298 323 F C 1.775 177.698 175.800 0.204 0.000 1.104 323 F CA 1.500 59.618 58.000 0.197 0.000 1.232 323 F CB -0.263 38.816 39.000 0.132 0.000 0.987 323 F HN 0.028 nan 8.300 nan 0.000 0.475 324 N N 0.757 119.567 118.700 0.183 0.000 2.149 324 N HA -0.187 4.553 4.740 0.001 0.000 0.188 324 N C 1.441 176.996 175.510 0.075 0.000 1.019 324 N CA 1.645 54.782 53.050 0.145 0.000 0.857 324 N CB -0.691 37.924 38.487 0.214 0.000 0.997 324 N HN 0.367 nan 8.380 nan 0.000 0.426 325 D N 0.862 121.302 120.400 0.066 0.000 2.117 325 D HA -0.042 4.599 4.640 0.001 0.000 0.197 325 D C 2.142 178.429 176.300 -0.021 0.000 0.987 325 D CA 0.459 54.479 54.000 0.034 0.000 0.829 325 D CB -0.218 40.612 40.800 0.051 0.000 0.961 325 D HN 0.294 nan 8.370 nan 0.000 0.460 326 I N -0.036 120.507 120.570 -0.045 0.000 2.142 326 I HA -0.257 3.913 4.170 0.001 0.000 0.240 326 I C 2.221 178.213 176.117 -0.209 0.000 1.078 326 I CA 0.683 61.911 61.300 -0.120 0.000 1.343 326 I CB -0.256 37.737 38.000 -0.012 0.000 1.046 326 I HN -0.099 nan 8.210 nan 0.000 0.405 327 F N 1.982 121.684 119.950 -0.414 0.000 2.065 327 F HA -0.336 4.192 4.527 0.001 0.000 0.298 327 F C 2.650 178.388 175.800 -0.104 0.000 1.112 327 F CA 2.191 60.015 58.000 -0.294 0.000 1.212 327 F CB -0.318 38.511 39.000 -0.284 0.000 0.975 327 F HN -0.096 nan 8.300 nan 0.000 0.476 328 K N 0.424 120.860 120.400 0.061 0.000 2.063 328 K HA -0.281 4.040 4.320 0.001 0.000 0.208 328 K C 2.328 178.835 176.600 -0.156 0.000 1.048 328 K CA 1.894 58.179 56.287 -0.002 0.000 0.928 328 K CB -0.322 32.193 32.500 0.023 0.000 0.713 328 K HN 0.261 nan 8.250 nan 0.000 0.442 329 K N 0.716 121.003 120.400 -0.187 0.000 2.032 329 K HA -0.136 4.185 4.320 0.001 0.000 0.209 329 K C 2.188 178.628 176.600 -0.267 0.000 1.048 329 K CA 1.513 57.659 56.287 -0.235 0.000 0.927 329 K CB -0.130 32.269 32.500 -0.169 0.000 0.712 329 K HN 0.164 nan 8.250 nan 0.000 0.441 330 L N -0.309 120.672 121.223 -0.403 0.000 2.012 330 L HA -0.203 4.138 4.340 0.001 0.000 0.210 330 L C 1.684 178.225 176.870 -0.549 0.000 1.073 330 L CA 1.361 55.869 54.840 -0.554 0.000 0.748 330 L CB -0.289 41.159 42.059 -1.019 0.000 0.891 330 L HN 0.282 nan 8.230 nan 0.000 0.431 331 Y N -2.015 118.156 120.300 -0.216 0.000 2.468 331 Y HA 0.116 4.666 4.550 0.001 0.000 0.268 331 Y C 2.388 178.214 175.900 -0.125 0.000 1.177 331 Y CA -0.107 57.901 58.100 -0.153 0.000 1.265 331 Y CB -0.023 38.241 38.460 -0.327 0.000 1.103 331 Y HN 0.002 nan 8.280 nan 0.000 0.522 332 S N -0.450 115.157 115.700 -0.155 0.000 2.470 332 S HA 0.038 4.508 4.470 0.001 0.000 0.225 332 S C 0.107 174.538 174.600 -0.280 0.000 1.006 332 S CA 0.247 58.297 58.200 -0.251 0.000 0.934 332 S CB -0.242 62.709 63.200 -0.415 0.000 0.778 332 S HN 0.146 nan 8.310 nan 0.000 0.517 333 F N 2.799 122.710 119.950 -0.065 0.000 2.445 333 F HA 0.401 4.929 4.527 0.001 0.000 0.359 333 F C 0.969 176.711 175.800 -0.097 0.000 1.101 333 F CA -0.424 57.519 58.000 -0.095 0.000 1.177 333 F CB 0.619 39.525 39.000 -0.157 0.000 1.110 333 F HN -0.080 nan 8.300 nan 0.000 0.522 334 T N -1.095 113.504 114.554 0.074 0.000 2.894 334 T HA 0.272 4.622 4.350 0.001 0.000 0.309 334 T C 0.565 175.217 174.700 -0.081 0.000 1.208 334 T CA -0.852 61.236 62.100 -0.021 0.000 1.016 334 T CB 1.735 70.610 68.868 0.011 0.000 1.192 334 T HN 0.633 nan 8.240 nan 0.000 0.491 335 E N 0.463 120.560 120.200 -0.172 0.000 2.058 335 E HA -0.141 4.210 4.350 0.001 0.000 0.194 335 E C 1.449 177.892 176.600 -0.261 0.000 0.997 335 E CA 1.320 57.603 56.400 -0.194 0.000 0.801 335 E CB -0.215 29.408 29.700 -0.129 0.000 0.746 335 E HN 0.640 nan 8.360 nan 0.000 0.450 336 F N 2.117 121.744 119.950 -0.538 0.000 2.069 336 F HA -0.255 4.273 4.527 0.001 0.000 0.298 336 F C 1.864 177.545 175.800 -0.198 0.000 1.113 336 F CA 2.212 59.960 58.000 -0.421 0.000 1.214 336 F CB -0.231 38.528 39.000 -0.402 0.000 0.978 336 F HN 0.057 nan 8.300 nan 0.000 0.474 337 D N 0.392 120.755 120.400 -0.062 0.000 2.144 337 D HA -0.143 4.497 4.640 0.001 0.000 0.200 337 D C 2.473 178.715 176.300 -0.097 0.000 0.978 337 D CA 1.377 55.319 54.000 -0.096 0.000 0.833 337 D CB -0.448 40.371 40.800 0.032 0.000 0.961 337 D HN 0.358 nan 8.370 nan 0.000 0.470 338 L N 0.892 122.090 121.223 -0.042 0.000 2.093 338 L HA -0.104 4.236 4.340 0.001 0.000 0.208 338 L C 2.628 179.533 176.870 0.058 0.000 1.085 338 L CA 0.835 55.717 54.840 0.071 0.000 0.755 338 L CB -0.399 41.688 42.059 0.046 0.000 0.904 338 L HN -0.039 nan 8.230 nan 0.000 0.435 339 A N -0.191 122.550 122.820 -0.131 0.000 1.908 339 A HA -0.226 4.095 4.320 0.001 0.000 0.218 339 A C 2.364 179.864 177.584 -0.140 0.000 1.181 339 A CA 2.457 54.391 52.037 -0.172 0.000 0.627 339 A CB -0.928 17.884 19.000 -0.314 0.000 0.818 339 A HN 0.391 nan 8.150 nan 0.000 0.445 340 T N 0.029 114.438 114.554 -0.242 0.000 2.708 340 T HA -0.135 4.216 4.350 0.001 0.000 0.266 340 T C 1.891 176.561 174.700 -0.050 0.000 1.037 340 T CA 1.777 63.768 62.100 -0.182 0.000 1.146 340 T CB -0.208 68.500 68.868 -0.266 0.000 0.865 340 T HN 0.583 nan 8.240 nan 0.000 0.435 341 K N 0.094 120.482 120.400 -0.021 0.000 2.148 341 K HA 0.053 4.374 4.320 0.001 0.000 0.204 341 K C 1.588 178.143 176.600 -0.075 0.000 1.050 341 K CA 0.989 57.252 56.287 -0.040 0.000 0.942 341 K CB -0.174 32.302 32.500 -0.039 0.000 0.724 341 K HN 0.317 nan 8.250 nan 0.000 0.446 342 F N 1.464 121.375 119.950 -0.065 0.000 2.797 342 F HA 0.053 4.580 4.527 0.001 0.000 0.302 342 F C -0.049 175.743 175.800 -0.014 0.000 1.130 342 F CA 0.177 58.146 58.000 -0.050 0.000 1.387 342 F CB 0.012 38.972 39.000 -0.066 0.000 1.107 342 F HN -0.019 nan 8.300 nan 0.000 0.577 343 Q N 0.349 120.242 119.800 0.155 0.000 2.453 343 Q HA -0.171 4.169 4.340 0.001 0.000 0.330 343 Q C -1.087 175.110 176.000 0.327 0.000 1.417 343 Q CA -0.016 55.936 55.803 0.248 0.000 0.902 343 Q CB -1.704 27.135 28.738 0.168 0.000 1.154 343 Q HN 0.124 nan 8.270 nan 0.000 0.395 344 V N 0.710 120.657 119.914 0.057 0.000 2.680 344 V HA 0.381 4.501 4.120 0.001 0.000 0.309 344 V C 0.058 175.699 176.094 -0.756 0.000 1.052 344 V CA -0.966 61.222 62.300 -0.187 0.000 0.908 344 V CB 2.126 33.900 31.823 -0.082 0.000 1.001 344 V HN 0.198 nan 8.190 nan 0.000 0.431 345 K N 2.827 122.561 120.400 -1.109 0.000 2.412 345 K HA 0.311 4.631 4.320 0.001 0.000 0.281 345 K C -0.671 175.693 176.600 -0.392 0.000 1.027 345 K CA 0.325 55.911 56.287 -1.168 0.000 0.989 345 K CB 0.419 32.307 32.500 -1.020 0.000 0.935 345 K HN 0.783 nan 8.250 nan 0.000 0.475 346 C N 5.948 125.040 119.300 -0.347 0.000 2.561 346 C HA 0.647 5.107 4.460 0.001 0.000 0.319 346 C C -0.278 174.510 174.990 -0.337 0.000 1.198 346 C CA -0.962 57.888 59.018 -0.280 0.000 1.665 346 C CB 0.617 28.209 27.740 -0.246 0.000 2.258 346 C HN 1.096 nan 8.230 nan 0.000 0.493 347 R N 3.524 123.598 120.500 -0.711 0.000 2.649 347 R HA 0.313 4.653 4.340 0.001 0.000 0.270 347 R C 0.951 177.288 176.300 0.063 0.000 1.105 347 R CA -0.064 55.653 56.100 -0.637 0.000 1.193 347 R CB 0.375 30.059 30.300 -1.026 0.000 1.120 347 R HN 0.769 nan 8.270 nan 0.000 0.561 348 Q N 0.467 120.323 119.800 0.095 0.000 2.020 348 Q HA -0.084 4.257 4.340 0.001 0.000 0.202 348 Q C 0.126 176.244 176.000 0.196 0.000 0.982 348 Q CA 2.109 58.017 55.803 0.174 0.000 0.838 348 Q CB 0.077 28.898 28.738 0.138 0.000 0.899 348 Q HN 0.728 nan 8.270 nan 0.000 0.423 349 T N -2.012 112.527 114.554 -0.025 0.000 2.883 349 T HA 0.236 4.587 4.350 0.001 0.000 0.301 349 T C -0.142 174.063 174.700 -0.825 0.000 1.158 349 T CA -0.504 61.425 62.100 -0.285 0.000 1.007 349 T CB 0.405 69.233 68.868 -0.066 0.000 1.186 349 T HN 0.239 nan 8.240 nan 0.000 0.499 350 Y N 4.022 123.513 120.300 -1.347 0.000 2.181 350 Y HA 0.171 4.721 4.550 0.001 0.000 0.288 350 Y C 0.972 176.594 175.900 -0.464 0.000 1.146 350 Y CA 1.170 58.599 58.100 -1.119 0.000 1.164 350 Y CB -0.032 37.916 38.460 -0.853 0.000 0.982 350 Y HN 0.498 nan 8.280 nan 0.000 0.515 351 I N 1.398 121.748 120.570 -0.365 0.000 2.752 351 I HA 0.290 4.461 4.170 0.001 0.000 0.287 351 I C 0.876 176.848 176.117 -0.242 0.000 1.188 351 I CA 1.221 62.372 61.300 -0.250 0.000 1.427 351 I CB -0.363 37.612 38.000 -0.042 0.000 1.365 351 I HN 0.485 nan 8.210 nan 0.000 0.585 352 G N 5.349 113.947 108.800 -0.336 0.000 2.340 352 G HA2 0.026 3.987 3.960 0.001 0.000 0.527 352 G HA3 0.026 3.987 3.960 0.001 0.000 0.527 352 G C -1.262 173.161 174.900 -0.795 0.000 1.381 352 G CA -0.856 43.903 45.100 -0.567 0.000 1.001 352 G HN 0.733 nan 8.290 nan 0.000 0.626 353 Q N -0.209 119.140 119.800 -0.753 0.000 2.307 353 Q HA 0.727 5.068 4.340 0.001 0.000 0.262 353 Q C -1.461 174.133 176.000 -0.678 0.000 0.961 353 Q CA -0.827 54.660 55.803 -0.527 0.000 0.882 353 Q CB 1.001 29.591 28.738 -0.247 0.000 1.264 353 Q HN 0.547 nan 8.270 nan 0.000 0.446 354 Y N 1.894 122.138 120.300 -0.092 0.000 2.376 354 Y HA 0.333 4.884 4.550 0.001 0.000 0.340 354 Y C -0.205 175.694 175.900 -0.002 0.000 0.965 354 Y CA -1.022 57.042 58.100 -0.060 0.000 1.078 354 Y CB 1.636 39.967 38.460 -0.216 0.000 1.193 354 Y HN 0.512 nan 8.280 nan 0.000 0.452 355 K N 2.555 123.046 120.400 0.153 0.000 2.368 355 K HA 0.228 4.549 4.320 0.001 0.000 0.282 355 K C -1.369 175.159 176.600 -0.121 0.000 1.035 355 K CA -0.155 56.142 56.287 0.017 0.000 0.973 355 K CB 0.406 32.888 32.500 -0.029 0.000 0.957 355 K HN 0.637 nan 8.250 nan 0.000 0.474 356 Y N 3.021 123.044 120.300 -0.463 0.000 2.335 356 Y HA 0.383 4.933 4.550 0.001 0.000 0.323 356 Y C -0.365 175.035 175.900 -0.834 0.000 1.224 356 Y CA -0.130 57.579 58.100 -0.652 0.000 1.241 356 Y CB 0.912 38.456 38.460 -1.527 0.000 1.235 356 Y HN 0.411 nan 8.280 nan 0.000 0.492 357 F N 0.511 120.362 119.950 -0.165 0.000 2.601 357 F HA 0.363 4.891 4.527 0.001 0.000 0.309 357 F C -0.390 175.404 175.800 -0.010 0.000 1.089 357 F CA -1.450 56.506 58.000 -0.074 0.000 0.940 357 F CB 1.849 40.777 39.000 -0.120 0.000 1.273 357 F HN 0.188 nan 8.300 nan 0.000 0.450 358 K N 2.996 123.509 120.400 0.190 0.000 2.298 358 K HA 0.505 4.825 4.320 0.001 0.000 0.280 358 K C -1.069 175.458 176.600 -0.121 0.000 1.032 358 K CA -0.294 55.935 56.287 -0.096 0.000 0.958 358 K CB 0.556 33.002 32.500 -0.091 0.000 0.978 358 K HN 0.634 nan 8.250 nan 0.000 0.472 359 L N 3.253 124.337 121.223 -0.232 0.000 2.326 359 L HA 0.184 4.524 4.340 0.001 0.000 0.278 359 L C 0.310 177.105 176.870 -0.125 0.000 1.092 359 L CA -0.618 54.134 54.840 -0.147 0.000 0.810 359 L CB 1.607 43.587 42.059 -0.133 0.000 1.153 359 L HN 0.711 nan 8.230 nan 0.000 0.439 360 S N 1.760 117.420 115.700 -0.066 0.000 2.568 360 S HA -0.047 4.424 4.470 0.001 0.000 0.282 360 S C 0.459 175.043 174.600 -0.027 0.000 1.338 360 S CA -0.464 57.713 58.200 -0.038 0.000 1.045 360 S CB 0.204 63.396 63.200 -0.014 0.000 0.873 360 S HN 0.649 nan 8.310 nan 0.000 0.516 361 N N 1.747 120.433 118.700 -0.024 0.000 1.981 361 N HA -0.137 4.604 4.740 0.001 0.000 0.289 361 N C 0.635 176.138 175.510 -0.012 0.000 1.371 361 N CA 0.343 53.382 53.050 -0.018 0.000 0.932 361 N CB -0.437 38.050 38.487 0.001 0.000 1.309 361 N HN 0.591 nan 8.380 nan 0.000 0.487 362 L N 3.043 124.229 121.223 -0.061 0.000 2.353 362 L HA -0.133 4.208 4.340 0.001 0.000 0.220 362 L C 1.652 178.529 176.870 0.010 0.000 1.133 362 L CA 0.661 55.442 54.840 -0.098 0.000 0.798 362 L CB -0.127 41.793 42.059 -0.232 0.000 0.922 362 L HN 0.607 nan 8.230 nan 0.000 0.445 363 L N -0.593 120.636 121.223 0.010 0.000 2.599 363 L HA 0.023 4.364 4.340 0.001 0.000 0.230 363 L C 0.760 177.651 176.870 0.035 0.000 1.141 363 L CA -0.079 54.776 54.840 0.026 0.000 0.877 363 L CB -0.404 41.663 42.059 0.013 0.000 1.009 363 L HN 0.220 nan 8.230 nan 0.000 0.447 364 N N 0.878 119.604 118.700 0.043 0.000 2.437 364 N HA 0.001 4.742 4.740 0.001 0.000 0.243 364 N C 0.417 175.960 175.510 0.055 0.000 1.041 364 N CA -0.033 53.042 53.050 0.043 0.000 0.940 364 N CB 0.865 39.377 38.487 0.042 0.000 1.133 364 N HN 0.037 nan 8.380 nan 0.000 0.506 365 D N 1.422 121.842 120.400 0.033 0.000 2.351 365 D HA -0.070 4.570 4.640 0.001 0.000 0.216 365 D C 0.750 177.060 176.300 0.017 0.000 0.968 365 D CA 0.847 54.857 54.000 0.017 0.000 0.899 365 D CB 0.355 41.154 40.800 -0.003 0.000 0.907 365 D HN 0.449 nan 8.370 nan 0.000 0.514 366 S N -0.114 115.603 115.700 0.029 0.000 2.522 366 S HA 0.076 4.546 4.470 0.001 0.000 0.227 366 S C 1.945 176.579 174.600 0.056 0.000 0.986 366 S CA 0.218 58.436 58.200 0.030 0.000 0.929 366 S CB 0.495 63.710 63.200 0.025 0.000 0.769 366 S HN 0.307 nan 8.310 nan 0.000 0.529 367 I N -1.871 118.751 120.570 0.087 0.000 3.443 367 I HA 0.247 4.417 4.170 0.001 0.000 0.277 367 I C -0.257 175.998 176.117 0.230 0.000 1.169 367 I CA 0.297 61.694 61.300 0.162 0.000 1.419 367 I CB 0.563 38.662 38.000 0.165 0.000 1.331 367 I HN 0.170 nan 8.210 nan 0.000 0.458 368 Y N 2.860 123.134 120.300 -0.044 0.000 2.361 368 Y HA 0.365 4.915 4.550 0.001 0.000 0.328 368 Y C -0.923 174.894 175.900 -0.139 0.000 1.044 368 Y CA -1.338 56.635 58.100 -0.212 0.000 1.085 368 Y CB 0.845 39.062 38.460 -0.404 0.000 1.194 368 Y HN 0.150 nan 8.280 nan 0.000 0.438 369 N N 3.569 122.005 118.700 -0.440 0.000 2.653 369 N HA 0.380 5.120 4.740 0.001 0.000 0.294 369 N C 0.183 175.441 175.510 -0.420 0.000 1.305 369 N CA -0.747 52.127 53.050 -0.292 0.000 0.827 369 N CB 0.851 39.245 38.487 -0.154 0.000 1.415 369 N HN 0.573 nan 8.380 nan 0.000 0.546 370 I N -0.290 120.155 120.570 -0.208 0.000 2.179 370 I HA -0.263 3.908 4.170 0.001 0.000 0.242 370 I C 2.027 178.064 176.117 -0.134 0.000 1.088 370 I CA 1.871 63.083 61.300 -0.147 0.000 1.357 370 I CB -0.273 37.691 38.000 -0.061 0.000 1.051 370 I HN 0.752 nan 8.210 nan 0.000 0.409 371 S N -0.332 115.296 115.700 -0.121 0.000 2.446 371 S HA -0.022 4.449 4.470 0.001 0.000 0.225 371 S C 1.524 176.070 174.600 -0.091 0.000 1.016 371 S CA 0.556 58.703 58.200 -0.090 0.000 0.943 371 S CB -0.129 63.025 63.200 -0.076 0.000 0.786 371 S HN 0.504 nan 8.310 nan 0.000 0.508 372 E N 0.617 120.735 120.200 -0.138 0.000 2.539 372 E HA 0.396 4.747 4.350 0.001 0.000 0.215 372 E C 1.272 177.767 176.600 -0.175 0.000 0.965 372 E CA 0.064 56.401 56.400 -0.105 0.000 1.019 372 E CB 0.760 30.417 29.700 -0.071 0.000 1.059 372 E HN 0.525 nan 8.360 nan 0.000 0.496 373 G N 1.572 110.105 108.800 -0.444 0.000 2.591 373 G HA2 -0.396 3.565 3.960 0.001 0.000 0.298 373 G HA3 -0.396 3.565 3.960 0.001 0.000 0.298 373 G C 0.465 175.044 174.900 -0.535 0.000 1.195 373 G CA 0.706 45.296 45.100 -0.850 0.000 0.989 373 G HN 0.260 nan 8.290 nan 0.000 0.551 374 Y N 1.713 122.020 120.300 0.012 0.000 2.475 374 Y HA 0.174 4.724 4.550 0.001 0.000 0.289 374 Y C 2.199 178.133 175.900 0.057 0.000 1.121 374 Y CA 1.140 59.305 58.100 0.109 0.000 1.257 374 Y CB -0.126 38.428 38.460 0.156 0.000 1.026 374 Y HN 0.388 nan 8.280 nan 0.000 0.555 375 N N 1.015 119.830 118.700 0.192 0.000 3.243 375 N HA 0.172 4.912 4.740 0.001 0.000 0.310 375 N C -0.854 174.692 175.510 0.061 0.000 1.313 375 N CA -0.099 53.037 53.050 0.144 0.000 1.204 375 N CB -0.255 38.345 38.487 0.187 0.000 1.483 375 N HN 0.159 nan 8.380 nan 0.000 0.553 376 I N 1.415 122.015 120.570 0.049 0.000 2.517 376 I HA -0.060 4.111 4.170 0.001 0.000 0.285 376 I C 0.800 176.922 176.117 0.009 0.000 1.106 376 I CA -0.210 61.097 61.300 0.012 0.000 1.402 376 I CB 0.159 38.167 38.000 0.014 0.000 1.399 376 I HN 0.445 nan 8.210 nan 0.000 0.535 377 N N 4.432 123.128 118.700 -0.007 0.000 1.241 377 N HA -0.380 4.360 4.740 0.001 0.000 0.135 377 N C 1.083 176.587 175.510 -0.011 0.000 0.723 377 N CA 1.992 55.035 53.050 -0.011 0.000 0.950 377 N CB -0.872 37.609 38.487 -0.010 0.000 1.215 377 N HN 0.773 nan 8.380 nan 0.000 0.520 378 N N 1.378 120.072 118.700 -0.010 0.000 2.348 378 N HA -0.034 4.707 4.740 0.001 0.000 0.185 378 N C 1.611 177.117 175.510 -0.007 0.000 1.019 378 N CA 1.075 54.118 53.050 -0.013 0.000 0.880 378 N CB -0.335 38.145 38.487 -0.011 0.000 0.965 378 N HN 0.479 nan 8.380 nan 0.000 0.437 379 L N 0.344 121.573 121.223 0.010 0.000 2.549 379 L HA -0.116 4.224 4.340 0.001 0.000 0.229 379 L C 2.141 179.030 176.870 0.032 0.000 1.158 379 L CA 0.710 55.569 54.840 0.031 0.000 0.842 379 L CB -0.444 41.650 42.059 0.059 0.000 0.952 379 L HN 0.397 nan 8.230 nan 0.000 0.452 380 K N -0.007 120.392 120.400 -0.001 0.000 2.209 380 K HA -0.049 4.271 4.320 0.001 0.000 0.204 380 K C 0.724 177.238 176.600 -0.144 0.000 1.048 380 K CA 0.469 56.731 56.287 -0.042 0.000 0.940 380 K CB -0.502 31.965 32.500 -0.054 0.000 0.729 380 K HN 0.062 nan 8.250 nan 0.000 0.451 381 V N 4.007 123.860 119.914 -0.102 0.000 2.458 381 V HA -0.079 4.041 4.120 0.001 0.000 0.287 381 V C -0.090 175.929 176.094 -0.125 0.000 1.009 381 V CA 0.321 62.546 62.300 -0.125 0.000 1.091 381 V CB -0.419 31.365 31.823 -0.066 0.000 0.960 381 V HN 0.600 nan 8.190 nan 0.000 0.476 382 N N 4.308 122.863 118.700 -0.241 0.000 2.708 382 N HA -0.268 4.472 4.740 0.001 0.000 0.251 382 N C 0.110 175.640 175.510 0.034 0.000 1.123 382 N CA 1.130 54.092 53.050 -0.147 0.000 0.739 382 N CB -1.331 37.179 38.487 0.038 0.000 1.113 382 N HN 0.762 nan 8.380 nan 0.000 0.561 383 F N -1.795 118.199 119.950 0.073 0.000 3.090 383 F HA -0.285 4.243 4.527 0.001 0.000 0.282 383 F C 1.635 177.565 175.800 0.216 0.000 0.923 383 F CA 1.122 59.180 58.000 0.096 0.000 0.977 383 F CB -2.055 36.930 39.000 -0.025 0.000 0.954 383 F HN 0.289 nan 8.300 nan 0.000 0.695 384 R N 1.021 121.667 120.500 0.243 0.000 2.152 384 R HA -0.076 4.265 4.340 0.001 0.000 0.232 384 R C 2.389 178.764 176.300 0.124 0.000 1.117 384 R CA 1.458 57.656 56.100 0.164 0.000 0.981 384 R CB -0.585 29.755 30.300 0.068 0.000 0.870 384 R HN 0.543 nan 8.270 nan 0.000 0.451 385 G N 0.173 109.067 108.800 0.156 0.000 2.442 385 G HA2 -0.277 3.683 3.960 0.001 0.000 0.219 385 G HA3 -0.277 3.683 3.960 0.001 0.000 0.219 385 G C 1.146 176.105 174.900 0.097 0.000 1.141 385 G CA 0.485 45.672 45.100 0.144 0.000 0.763 385 G HN 0.422 nan 8.290 nan 0.000 0.554 386 Q N -0.220 119.683 119.800 0.173 0.000 2.425 386 Q HA 0.080 4.420 4.340 0.001 0.000 0.204 386 Q C 0.574 176.567 176.000 -0.012 0.000 0.933 386 Q CA -0.494 55.345 55.803 0.061 0.000 0.939 386 Q CB 0.201 29.062 28.738 0.205 0.000 1.044 386 Q HN 0.305 nan 8.270 nan 0.000 0.513 387 N N 0.714 119.390 118.700 -0.040 0.000 2.427 387 N HA 0.020 4.760 4.740 0.001 0.000 0.269 387 N C 0.416 175.697 175.510 -0.382 0.000 1.235 387 N CA 0.141 52.947 53.050 -0.407 0.000 0.934 387 N CB 1.239 39.528 38.487 -0.329 0.000 1.121 387 N HN 0.162 nan 8.380 nan 0.000 0.480 388 A N 4.539 127.076 122.820 -0.473 0.000 1.972 388 A HA -0.202 4.118 4.320 0.001 0.000 0.219 388 A C 1.616 178.995 177.584 -0.341 0.000 1.169 388 A CA 1.601 53.382 52.037 -0.426 0.000 0.635 388 A CB -0.266 18.442 19.000 -0.487 0.000 0.810 388 A HN 0.853 nan 8.150 nan 0.000 0.446 389 N N -0.292 118.219 118.700 -0.315 0.000 2.368 389 N HA 0.121 4.862 4.740 0.001 0.000 0.176 389 N C 1.370 176.772 175.510 -0.180 0.000 1.021 389 N CA 0.856 53.770 53.050 -0.227 0.000 0.888 389 N CB -0.150 38.214 38.487 -0.205 0.000 0.995 389 N HN 0.406 nan 8.380 nan 0.000 0.437 390 L N -0.590 120.521 121.223 -0.186 0.000 2.307 390 L HA 0.141 4.482 4.340 0.001 0.000 0.211 390 L C 0.444 177.248 176.870 -0.110 0.000 1.099 390 L CA 0.547 55.310 54.840 -0.127 0.000 0.816 390 L CB 0.007 42.002 42.059 -0.107 0.000 0.952 390 L HN 0.166 nan 8.230 nan 0.000 0.455 391 N N -0.114 118.502 118.700 -0.140 0.000 2.723 391 N HA 0.144 4.885 4.740 0.001 0.000 0.290 391 N C -1.722 173.689 175.510 -0.165 0.000 1.882 391 N CA -1.712 51.266 53.050 -0.119 0.000 0.851 391 N CB 0.634 39.066 38.487 -0.091 0.000 1.234 391 N HN -0.109 nan 8.380 nan 0.000 0.491 392 P HA -0.208 nan 4.420 nan 0.000 0.221 392 P C 0.891 178.096 177.300 -0.158 0.000 1.145 392 P CA 0.931 63.922 63.100 -0.182 0.000 0.795 392 P CB 0.209 31.821 31.700 -0.147 0.000 0.775 393 R N 1.197 121.630 120.500 -0.111 0.000 2.241 393 R HA -0.052 4.288 4.340 0.001 0.000 0.224 393 R C 2.395 178.645 176.300 -0.083 0.000 1.101 393 R CA 1.226 57.279 56.100 -0.077 0.000 0.995 393 R CB -1.463 28.815 30.300 -0.037 0.000 0.870 393 R HN 0.293 nan 8.270 nan 0.000 0.463 394 I N -1.183 119.300 120.570 -0.145 0.000 3.001 394 I HA 0.121 4.291 4.170 0.001 0.000 0.268 394 I C 0.096 176.096 176.117 -0.195 0.000 1.267 394 I CA 0.370 61.562 61.300 -0.180 0.000 1.472 394 I CB -0.031 37.656 38.000 -0.522 0.000 1.089 394 I HN -0.038 nan 8.210 nan 0.000 0.468 395 I N 1.389 121.838 120.570 -0.203 0.000 2.530 395 I HA 0.416 4.587 4.170 0.001 0.000 0.297 395 I C -0.246 175.809 176.117 -0.102 0.000 1.011 395 I CA -0.245 60.947 61.300 -0.179 0.000 1.107 395 I CB 1.884 39.697 38.000 -0.311 0.000 1.285 395 I HN -0.004 nan 8.210 nan 0.000 0.436 396 T N 5.589 120.111 114.554 -0.052 0.000 2.876 396 T HA 0.488 4.839 4.350 0.001 0.000 0.289 396 T C -2.568 172.144 174.700 0.021 0.000 1.014 396 T CA -1.384 60.702 62.100 -0.024 0.000 0.986 396 T CB 2.039 70.890 68.868 -0.029 0.000 1.021 396 T HN 0.257 nan 8.240 nan 0.000 0.458 397 P HA 0.240 nan 4.420 nan 0.000 0.269 397 P C -0.643 176.679 177.300 0.036 0.000 1.209 397 P CA -0.278 62.851 63.100 0.047 0.000 0.776 397 P CB 0.388 32.105 31.700 0.030 0.000 0.876 398 I N 2.301 122.886 120.570 0.024 0.000 2.287 398 I HA 0.080 4.251 4.170 0.001 0.000 0.290 398 I C 0.339 176.459 176.117 0.004 0.000 1.069 398 I CA -0.387 60.894 61.300 -0.032 0.000 1.237 398 I CB 0.289 38.195 38.000 -0.156 0.000 1.418 398 I HN 0.271 nan 8.210 nan 0.000 0.481 399 T N 4.847 119.424 114.554 0.039 0.000 2.891 399 T HA 0.086 4.437 4.350 0.001 0.000 0.296 399 T C 1.328 176.062 174.700 0.057 0.000 1.025 399 T CA 0.992 63.122 62.100 0.050 0.000 1.149 399 T CB 0.663 69.569 68.868 0.063 0.000 1.007 399 T HN 1.063 nan 8.240 nan 0.000 0.528 400 G N 2.662 111.487 108.800 0.042 0.000 2.253 400 G HA2 -0.295 3.665 3.960 0.001 0.000 0.251 400 G HA3 -0.295 3.665 3.960 0.001 0.000 0.251 400 G C 0.329 175.248 174.900 0.031 0.000 0.998 400 G CA 0.167 45.292 45.100 0.041 0.000 0.621 400 G HN 0.852 nan 8.290 nan 0.000 0.524 401 R N 1.049 121.564 120.500 0.025 0.000 2.484 401 R HA 0.408 4.748 4.340 0.001 0.000 0.293 401 R C 1.660 177.958 176.300 -0.004 0.000 1.023 401 R CA 1.394 57.501 56.100 0.011 0.000 1.037 401 R CB -0.305 29.991 30.300 -0.006 0.000 0.951 401 R HN 1.471 nan 8.270 nan 0.000 0.418 402 G N 3.533 112.328 108.800 -0.009 0.000 2.184 402 G HA2 -0.312 3.648 3.960 0.001 0.000 0.264 402 G HA3 -0.312 3.648 3.960 0.001 0.000 0.264 402 G C 0.750 175.629 174.900 -0.035 0.000 0.975 402 G CA 0.372 45.453 45.100 -0.031 0.000 0.642 402 G HN 0.623 nan 8.290 nan 0.000 0.536 403 L N 0.358 121.574 121.223 -0.011 0.000 1.989 403 L HA -0.170 4.170 4.340 0.001 0.000 0.211 403 L C 3.246 180.120 176.870 0.006 0.000 1.071 403 L CA 2.432 57.270 54.840 -0.002 0.000 0.749 403 L CB -0.708 41.359 42.059 0.013 0.000 0.890 403 L HN 0.573 nan 8.230 nan 0.000 0.431 404 V N -2.034 117.886 119.914 0.011 0.000 2.287 404 V HA -0.335 3.786 4.120 0.001 0.000 0.248 404 V C 2.462 178.574 176.094 0.030 0.000 1.053 404 V CA 2.252 64.564 62.300 0.021 0.000 1.027 404 V CB -0.839 30.995 31.823 0.018 0.000 0.646 404 V HN 0.457 nan 8.190 nan 0.000 0.447 405 K N 0.172 120.579 120.400 0.013 0.000 2.057 405 K HA -0.239 4.081 4.320 0.001 0.000 0.207 405 K C 2.285 178.914 176.600 0.049 0.000 1.049 405 K CA 1.925 58.225 56.287 0.022 0.000 0.931 405 K CB -0.151 32.336 32.500 -0.022 0.000 0.714 405 K HN 0.420 nan 8.250 nan 0.000 0.440 406 K N 0.937 121.319 120.400 -0.030 0.000 2.063 406 K HA -0.067 4.253 4.320 0.001 0.000 0.208 406 K C 1.804 178.532 176.600 0.214 0.000 1.048 406 K CA 1.370 57.653 56.287 -0.006 0.000 0.928 406 K CB -0.181 32.281 32.500 -0.065 0.000 0.713 406 K HN 0.205 nan 8.250 nan 0.000 0.442 407 I N 0.993 121.633 120.570 0.118 0.000 2.423 407 I HA -0.201 3.969 4.170 0.001 0.000 0.254 407 I C 0.701 176.889 176.117 0.119 0.000 1.151 407 I CA 0.813 62.177 61.300 0.106 0.000 1.421 407 I CB -0.353 37.685 38.000 0.062 0.000 1.079 407 I HN 0.077 nan 8.210 nan 0.000 0.431 408 I N 2.484 123.142 120.570 0.146 0.000 3.309 408 I HA 0.022 4.192 4.170 0.001 0.000 0.287 408 I C -0.253 175.949 176.117 0.142 0.000 1.221 408 I CA -0.024 61.351 61.300 0.125 0.000 1.575 408 I CB -0.833 37.239 38.000 0.121 0.000 1.254 408 I HN 0.252 nan 8.210 nan 0.000 0.600 409 R N 0.972 121.542 120.500 0.118 0.000 2.318 409 R HA -0.086 4.255 4.340 0.001 0.000 0.352 409 R C -1.404 174.816 176.300 -0.133 0.000 1.046 409 R CA 0.351 56.455 56.100 0.006 0.000 0.745 409 R CB -2.034 28.214 30.300 -0.087 0.000 2.292 409 R HN 0.427 nan 8.270 nan 0.000 0.475 410 F N -0.834 119.120 119.950 0.007 0.000 3.090 410 F HA 0.668 5.196 4.527 0.001 0.000 0.324 410 F C 0.222 176.027 175.800 0.007 0.000 1.189 410 F CA -0.310 57.695 58.000 0.008 0.000 0.907 410 F CB 1.407 40.413 39.000 0.009 0.000 1.445 410 F HN 0.414 nan 8.300 nan 0.000 0.500 411 C N 0.000 119.453 119.300 0.254 0.000 2.653 411 C HA 0.000 4.461 4.460 0.001 0.000 0.325 411 C CA 0.000 59.097 59.018 0.132 0.000 1.963 411 C CB 0.000 27.787 27.740 0.079 0.000 2.134 411 C HN 0.000 nan 8.230 nan 0.000 0.568