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 1zkw_1_B 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 HELIHSLHGL YGAKGITTKY TITQKQNPLI TNIRGTNIEE DATA SEQUENCE FLTFGGTDLN IITSAQSNDI YTNLLADYKK IASKLSKVQV SNPLLNPYKD DATA SEQUENCE VFEAKYGLDK DASGIYSVNI NKFNDIFKKL YSFTEFDLAT KFQVKCAQTY DATA SEQUENCE IGQYKYFKLS NLLNDSIYNI SEGYNINNLK VNFRGQNANL NPRIITPITG DATA SEQUENCE RGLVKKIIR 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 0.000 177.304 177.300 0.007 0.000 1.155 1 P CA 0.000 63.106 63.100 0.010 0.000 0.800 1 P CB 0.000 31.712 31.700 0.020 0.000 0.726 2 K N 1.522 121.916 120.400 -0.009 0.000 2.412 2 K HA 0.278 4.603 4.320 0.008 0.000 0.281 2 K C -0.388 176.192 176.600 -0.033 0.000 1.027 2 K CA -0.161 56.110 56.287 -0.026 0.000 0.989 2 K CB 0.291 32.768 32.500 -0.038 0.000 0.935 2 K HN 0.279 nan 8.250 nan 0.000 0.475 3 I N 4.722 125.267 120.570 -0.042 0.000 2.330 3 I HA 0.149 4.324 4.170 0.008 0.000 0.289 3 I C -0.226 175.799 176.117 -0.153 0.000 1.001 3 I CA -0.817 60.447 61.300 -0.060 0.000 1.193 3 I CB 1.106 39.104 38.000 -0.003 0.000 1.345 3 I HN 0.562 nan 8.210 nan 0.000 0.461 4 N N 4.481 123.039 118.700 -0.236 0.000 2.514 4 N HA 0.221 4.965 4.740 0.008 0.000 0.277 4 N C -0.325 174.791 175.510 -0.656 0.000 1.126 4 N CA -0.133 52.635 53.050 -0.470 0.000 0.978 4 N CB 1.363 39.522 38.487 -0.547 0.000 1.106 4 N HN 0.391 nan 8.380 nan 0.000 0.461 5 S N 1.969 117.256 115.700 -0.689 0.000 2.429 5 S HA 0.590 5.065 4.470 0.008 0.000 0.302 5 S C -0.666 173.544 174.600 -0.650 0.000 1.115 5 S CA -0.530 57.357 58.200 -0.520 0.000 1.095 5 S CB 0.139 63.180 63.200 -0.265 0.000 0.987 5 S HN 0.306 nan 8.310 nan 0.000 0.474 6 F N 1.496 121.389 119.950 -0.094 0.000 2.611 6 F HA 0.522 5.054 4.527 0.007 0.000 0.324 6 F C 0.393 176.106 175.800 -0.144 0.000 1.061 6 F CA -1.169 56.777 58.000 -0.091 0.000 0.954 6 F CB 1.323 40.274 39.000 -0.082 0.000 1.301 6 F HN 0.325 nan 8.300 nan 0.000 0.482 7 N N 0.336 119.128 118.700 0.153 0.000 2.362 7 N HA 0.104 4.849 4.740 0.008 0.000 0.298 7 N C 0.281 175.828 175.510 0.060 0.000 1.048 7 N CA -0.533 52.562 53.050 0.074 0.000 0.858 7 N CB 1.499 40.045 38.487 0.099 0.000 1.218 7 N HN 0.714 nan 8.380 nan 0.000 0.488 8 Y N 3.057 123.306 120.300 -0.086 0.000 2.298 8 Y HA -0.238 4.317 4.550 0.009 0.000 0.287 8 Y C 1.553 177.596 175.900 0.239 0.000 1.164 8 Y CA 1.996 60.111 58.100 0.025 0.000 1.229 8 Y CB -0.020 38.469 38.460 0.047 0.000 0.977 8 Y HN 0.652 nan 8.280 nan 0.000 0.538 9 N N -1.250 117.552 118.700 0.171 0.000 2.398 9 N HA -0.037 4.708 4.740 0.008 0.000 0.188 9 N C -0.560 174.993 175.510 0.071 0.000 1.122 9 N CA 0.358 53.471 53.050 0.105 0.000 0.866 9 N CB -0.380 38.188 38.487 0.135 0.000 0.970 9 N HN 0.055 nan 8.380 nan 0.000 0.462 10 D N 2.558 123.024 120.400 0.109 0.000 2.455 10 D HA 0.060 4.705 4.640 0.008 0.000 0.241 10 D C -2.045 174.269 176.300 0.024 0.000 1.138 10 D CA -1.052 53.011 54.000 0.104 0.000 0.877 10 D CB 0.603 41.521 40.800 0.196 0.000 1.187 10 D HN 0.276 nan 8.370 nan 0.000 0.451 11 P HA -0.029 nan 4.420 nan 0.000 0.268 11 P C -0.097 177.153 177.300 -0.083 0.000 1.205 11 P CA -0.327 62.758 63.100 -0.025 0.000 0.771 11 P CB 0.645 32.347 31.700 0.003 0.000 0.858 12 V N 3.813 123.648 119.914 -0.132 0.000 2.694 12 V HA -0.109 4.016 4.120 0.008 0.000 0.306 12 V C 1.556 177.593 176.094 -0.094 0.000 1.054 12 V CA 0.865 63.043 62.300 -0.203 0.000 1.161 12 V CB -0.457 31.222 31.823 -0.240 0.000 0.916 12 V HN 0.747 nan 8.190 nan 0.000 0.490 13 N N 1.158 119.808 118.700 -0.084 0.000 2.197 13 N HA 0.108 4.853 4.740 0.008 0.000 0.228 13 N C 0.206 175.718 175.510 0.004 0.000 1.212 13 N CA -0.096 52.937 53.050 -0.027 0.000 0.883 13 N CB 0.273 38.752 38.487 -0.012 0.000 1.107 13 N HN 0.591 nan 8.380 nan 0.000 0.519 14 D N -0.396 120.034 120.400 0.050 0.000 3.067 14 D HA -0.240 4.404 4.640 0.008 0.000 0.216 14 D C 0.872 177.278 176.300 0.178 0.000 1.162 14 D CA 1.015 55.126 54.000 0.185 0.000 0.960 14 D CB -0.483 40.309 40.800 -0.014 0.000 1.129 14 D HN 0.603 nan 8.370 nan 0.000 0.408 15 R N -1.188 119.387 120.500 0.126 0.000 2.411 15 R HA 0.108 4.452 4.340 0.008 0.000 0.176 15 R C 2.148 178.580 176.300 0.219 0.000 1.072 15 R CA 1.128 57.319 56.100 0.151 0.000 1.132 15 R CB -0.143 30.202 30.300 0.075 0.000 1.203 15 R HN 0.211 nan 8.270 nan 0.000 0.537 16 T N -1.556 113.054 114.554 0.093 0.000 3.023 16 T HA 0.432 4.786 4.350 0.008 0.000 0.253 16 T C 0.624 175.201 174.700 -0.205 0.000 1.038 16 T CA -0.048 62.018 62.100 -0.058 0.000 0.962 16 T CB 0.350 69.217 68.868 -0.001 0.000 1.018 16 T HN -0.050 nan 8.240 nan 0.000 0.521 17 I N 2.434 122.924 120.570 -0.134 0.000 2.500 17 I HA 0.557 4.732 4.170 0.008 0.000 0.286 17 I C -1.240 174.708 176.117 -0.281 0.000 1.063 17 I CA -1.210 59.866 61.300 -0.373 0.000 1.062 17 I CB 1.863 39.540 38.000 -0.537 0.000 1.223 17 I HN 0.151 nan 8.210 nan 0.000 0.435 18 L N 3.872 124.885 121.223 -0.350 0.000 2.910 18 L HA 0.606 4.951 4.340 0.008 0.000 0.271 18 L C -1.727 174.778 176.870 -0.608 0.000 1.056 18 L CA -1.039 53.527 54.840 -0.457 0.000 1.006 18 L CB 0.545 42.508 42.059 -0.161 0.000 1.589 18 L HN 0.206 nan 8.230 nan 0.000 0.365 19 Y N 0.565 120.774 120.300 -0.151 0.000 2.341 19 Y HA 0.825 5.380 4.550 0.008 0.000 0.337 19 Y C -0.210 175.671 175.900 -0.032 0.000 1.014 19 Y CA -0.574 57.486 58.100 -0.066 0.000 1.111 19 Y CB 1.503 39.951 38.460 -0.019 0.000 1.194 19 Y HN 0.325 nan 8.280 nan 0.000 0.462 20 I N 3.250 123.895 120.570 0.125 0.000 2.569 20 I HA 0.393 4.568 4.170 0.008 0.000 0.296 20 I C -0.519 175.541 176.117 -0.094 0.000 1.028 20 I CA -1.121 60.176 61.300 -0.004 0.000 1.082 20 I CB 2.189 40.119 38.000 -0.116 0.000 1.264 20 I HN 0.455 nan 8.210 nan 0.000 0.429 21 K N 7.170 127.383 120.400 -0.313 0.000 2.527 21 K HA 0.468 4.792 4.320 0.008 0.000 0.240 21 K C -2.689 173.747 176.600 -0.274 0.000 0.989 21 K CA -1.579 54.368 56.287 -0.565 0.000 0.985 21 K CB 1.430 33.131 32.500 -1.332 0.000 1.221 21 K HN 0.170 nan 8.250 nan 0.000 0.458 22 P HA 0.011 nan 4.420 nan 0.000 0.272 22 P C -0.039 177.222 177.300 -0.064 0.000 1.254 22 P CA -0.267 62.805 63.100 -0.047 0.000 0.795 22 P CB 0.473 32.193 31.700 0.033 0.000 1.022 23 G N -0.944 107.837 108.800 -0.031 0.000 2.544 23 G HA2 0.357 4.322 3.960 0.008 0.000 0.242 23 G HA3 0.357 4.322 3.960 0.008 0.000 0.242 23 G C 0.836 175.729 174.900 -0.012 0.000 1.247 23 G CA 0.095 45.179 45.100 -0.026 0.000 0.840 23 G HN 0.859 nan 8.290 nan 0.000 0.578 24 G N -1.107 107.683 108.800 -0.015 0.000 2.155 24 G HA2 -0.254 3.711 3.960 0.008 0.000 0.257 24 G HA3 -0.254 3.711 3.960 0.008 0.000 0.257 24 G C 0.350 175.251 174.900 0.000 0.000 0.983 24 G CA 0.568 45.668 45.100 0.000 0.000 0.676 24 G HN 0.972 nan 8.290 nan 0.000 0.528 25 C N -0.995 118.284 119.300 -0.035 0.000 2.634 25 C HA 0.657 5.121 4.460 0.008 0.000 0.313 25 C C 1.285 176.181 174.990 -0.156 0.000 1.198 25 C CA -0.420 58.571 59.018 -0.045 0.000 1.605 25 C CB 1.962 29.711 27.740 0.016 0.000 2.196 25 C HN 0.587 nan 8.230 nan 0.000 0.486 26 Q N 0.051 119.750 119.800 -0.168 0.000 2.394 26 Q HA 0.116 4.461 4.340 0.008 0.000 0.218 26 Q C 0.152 175.954 176.000 -0.329 0.000 0.907 26 Q CA 0.513 56.197 55.803 -0.199 0.000 0.919 26 Q CB 0.571 29.244 28.738 -0.109 0.000 1.051 26 Q HN 0.715 nan 8.270 nan 0.000 0.538 27 E N 0.446 120.383 120.200 -0.438 0.000 2.349 27 E HA 0.222 4.577 4.350 0.008 0.000 0.262 27 E C -1.105 174.945 176.600 -0.917 0.000 1.088 27 E CA -0.381 55.649 56.400 -0.617 0.000 0.899 27 E CB 0.770 30.010 29.700 -0.767 0.000 1.044 27 E HN 0.016 nan 8.360 nan 0.000 0.420 28 F N 2.050 121.683 119.950 -0.528 0.000 2.308 28 F HA 0.232 4.765 4.527 0.009 0.000 0.370 28 F C -0.621 175.035 175.800 -0.240 0.000 1.100 28 F CA -0.607 57.190 58.000 -0.338 0.000 1.108 28 F CB 0.306 39.162 39.000 -0.239 0.000 1.293 28 F HN 0.322 nan 8.300 nan 0.000 0.478 29 Y N 1.985 122.381 120.300 0.161 0.000 2.304 29 Y HA 0.215 4.770 4.550 0.009 0.000 0.328 29 Y C 0.617 176.658 175.900 0.235 0.000 1.123 29 Y CA -1.185 57.032 58.100 0.195 0.000 1.218 29 Y CB 0.618 39.148 38.460 0.116 0.000 1.207 29 Y HN 0.385 nan 8.280 nan 0.000 0.495 30 K N 2.162 122.814 120.400 0.419 0.000 2.447 30 K HA 0.214 4.538 4.320 0.008 0.000 0.281 30 K C -0.644 175.907 176.600 -0.082 0.000 1.031 30 K CA 0.297 56.579 56.287 -0.008 0.000 1.019 30 K CB 0.252 32.687 32.500 -0.108 0.000 0.918 30 K HN 0.757 nan 8.250 nan 0.000 0.476 31 S N 2.869 118.346 115.700 -0.372 0.000 2.634 31 S HA 0.633 5.108 4.470 0.008 0.000 0.296 31 S C -1.294 172.963 174.600 -0.572 0.000 1.104 31 S CA -0.729 57.366 58.200 -0.175 0.000 0.920 31 S CB 0.812 64.076 63.200 0.106 0.000 1.111 31 S HN 0.462 nan 8.310 nan 0.000 0.493 32 F N 1.448 121.528 119.950 0.216 0.000 2.547 32 F HA 0.419 4.951 4.527 0.008 0.000 0.316 32 F C 0.169 175.796 175.800 -0.289 0.000 1.121 32 F CA -0.947 56.969 58.000 -0.140 0.000 0.911 32 F CB 1.202 40.093 39.000 -0.181 0.000 1.179 32 F HN 0.408 nan 8.300 nan 0.000 0.443 33 N N 3.821 122.082 118.700 -0.732 0.000 2.807 33 N HA 0.140 4.885 4.740 0.008 0.000 0.259 33 N C 0.944 176.269 175.510 -0.309 0.000 1.149 33 N CA 0.118 52.444 53.050 -1.207 0.000 1.042 33 N CB 0.198 37.680 38.487 -1.675 0.000 1.367 33 N HN 0.844 nan 8.380 nan 0.000 0.516 34 I N 2.112 122.555 120.570 -0.212 0.000 2.361 34 I HA -0.136 4.039 4.170 0.008 0.000 0.251 34 I C 0.342 176.350 176.117 -0.181 0.000 1.133 34 I CA 1.038 62.241 61.300 -0.161 0.000 1.413 34 I CB 0.113 37.876 38.000 -0.396 0.000 1.073 34 I HN 0.617 nan 8.210 nan 0.000 0.424 35 M N -1.496 117.988 119.600 -0.195 0.000 2.790 35 M HA 0.288 4.772 4.480 0.008 0.000 0.272 35 M C -0.450 175.790 176.300 -0.101 0.000 1.168 35 M CA -1.003 54.236 55.300 -0.101 0.000 0.829 35 M CB 1.034 33.634 32.600 0.001 0.000 1.675 35 M HN -0.293 nan 8.290 nan 0.000 0.505 36 K N 2.147 122.517 120.400 -0.051 0.000 2.438 36 K HA -0.070 4.254 4.320 0.008 0.000 0.270 36 K C -0.196 176.414 176.600 0.017 0.000 1.095 36 K CA 1.540 57.814 56.287 -0.022 0.000 1.174 36 K CB -0.279 32.217 32.500 -0.007 0.000 0.830 36 K HN 0.808 nan 8.250 nan 0.000 0.487 37 N N 1.710 120.446 118.700 0.059 0.000 2.778 37 N HA -0.232 4.513 4.740 0.008 0.000 0.249 37 N C -0.925 174.708 175.510 0.205 0.000 1.069 37 N CA 1.531 54.679 53.050 0.164 0.000 0.831 37 N CB -1.206 37.351 38.487 0.116 0.000 1.142 37 N HN 0.524 nan 8.380 nan 0.000 0.573 38 I N -0.330 120.291 120.570 0.086 0.000 2.498 38 I HA 0.422 4.596 4.170 0.008 0.000 0.290 38 I C -0.555 175.538 176.117 -0.039 0.000 1.032 38 I CA -0.671 60.702 61.300 0.122 0.000 1.073 38 I CB 1.233 39.298 38.000 0.109 0.000 1.251 38 I HN -0.112 nan 8.210 nan 0.000 0.426 39 W N 6.114 127.446 121.300 0.053 0.000 2.844 39 W HA 0.656 5.320 4.660 0.007 0.000 0.340 39 W C -0.723 175.846 176.519 0.082 0.000 1.093 39 W CA -0.355 57.026 57.345 0.060 0.000 1.212 39 W CB 1.431 30.924 29.460 0.056 0.000 1.422 39 W HN 0.095 nan 8.180 nan 0.000 0.515 40 I N 3.728 124.501 120.570 0.338 0.000 2.404 40 I HA 0.415 4.590 4.170 0.008 0.000 0.293 40 I C -0.490 175.891 176.117 0.440 0.000 0.992 40 I CA -0.926 60.565 61.300 0.318 0.000 1.149 40 I CB 1.237 39.352 38.000 0.193 0.000 1.315 40 I HN 0.180 nan 8.210 nan 0.000 0.446 41 I N 7.826 128.628 120.570 0.387 0.000 2.405 41 I HA 0.269 4.444 4.170 0.008 0.000 0.280 41 I C -2.229 174.060 176.117 0.286 0.000 1.027 41 I CA -1.730 59.765 61.300 0.324 0.000 1.161 41 I CB 1.493 39.599 38.000 0.176 0.000 1.300 41 I HN 0.257 nan 8.210 nan 0.000 0.463 42 P HA 0.071 nan 4.420 nan 0.000 0.235 42 P C -0.710 176.498 177.300 -0.153 0.000 1.720 42 P CA 0.491 63.717 63.100 0.211 0.000 1.003 42 P CB -0.051 31.826 31.700 0.294 0.000 1.968 43 E N 0.944 120.962 120.200 -0.303 0.000 2.367 43 E HA 0.335 4.690 4.350 0.008 0.000 0.273 43 E C -0.097 176.237 176.600 -0.442 0.000 0.903 43 E CA -0.985 55.148 56.400 -0.446 0.000 0.764 43 E CB 1.661 30.924 29.700 -0.728 0.000 1.252 43 E HN 0.046 nan 8.360 nan 0.000 0.446 44 R N 1.460 121.723 120.500 -0.394 0.000 2.401 44 R HA 0.109 4.454 4.340 0.008 0.000 0.299 44 R C 0.305 176.528 176.300 -0.129 0.000 1.064 44 R CA -0.068 55.896 56.100 -0.227 0.000 1.000 44 R CB -0.368 29.829 30.300 -0.171 0.000 0.973 44 R HN 0.535 nan 8.270 nan 0.000 0.438 45 N N 2.310 121.002 118.700 -0.013 0.000 2.406 45 N HA -0.038 4.707 4.740 0.008 0.000 0.274 45 N C 1.208 176.829 175.510 0.185 0.000 1.249 45 N CA -0.326 52.748 53.050 0.039 0.000 0.951 45 N CB 0.597 39.119 38.487 0.059 0.000 1.241 45 N HN 0.398 nan 8.380 nan 0.000 0.485 46 V N 2.559 122.555 119.914 0.136 0.000 3.608 46 V HA 0.187 4.312 4.120 0.008 0.000 0.269 46 V C 0.958 177.156 176.094 0.173 0.000 1.245 46 V CA -0.071 62.371 62.300 0.237 0.000 1.138 46 V CB -0.569 31.277 31.823 0.039 0.000 0.841 46 V HN 0.514 nan 8.190 nan 0.000 0.451 47 I N 3.347 123.985 120.570 0.113 0.000 2.919 47 I HA 0.238 4.413 4.170 0.008 0.000 0.299 47 I C 1.533 177.695 176.117 0.075 0.000 1.221 47 I CA 1.728 63.076 61.300 0.081 0.000 1.424 47 I CB -0.428 37.610 38.000 0.063 0.000 1.358 47 I HN 0.549 nan 8.210 nan 0.000 0.551 48 G N 3.675 112.513 108.800 0.063 0.000 2.246 48 G HA2 -0.239 3.726 3.960 0.008 0.000 0.273 48 G HA3 -0.239 3.726 3.960 0.008 0.000 0.273 48 G C 0.151 175.086 174.900 0.059 0.000 1.055 48 G CA 0.453 45.584 45.100 0.050 0.000 0.851 48 G HN 0.952 nan 8.290 nan 0.000 0.500 49 T N -4.103 110.510 114.554 0.099 0.000 2.591 49 T HA 0.842 5.197 4.350 0.008 0.000 0.274 49 T C -0.329 174.456 174.700 0.141 0.000 0.945 49 T CA 0.283 62.461 62.100 0.130 0.000 1.087 49 T CB 2.663 71.689 68.868 0.264 0.000 1.416 49 T HN 1.234 nan 8.240 nan 0.000 0.514 50 T N 0.220 114.887 114.554 0.189 0.000 3.041 50 T HA 0.520 4.875 4.350 0.008 0.000 0.321 50 T C -2.395 172.435 174.700 0.218 0.000 1.184 50 T CA -1.295 60.892 62.100 0.146 0.000 1.050 50 T CB 1.424 70.346 68.868 0.090 0.000 1.159 50 T HN 0.331 nan 8.240 nan 0.000 0.469 51 P HA -0.177 nan 4.420 nan 0.000 0.219 51 P C 1.143 178.565 177.300 0.203 0.000 1.153 51 P CA 1.440 64.594 63.100 0.091 0.000 0.865 51 P CB 0.209 31.936 31.700 0.045 0.000 0.788 52 Q N -0.929 119.005 119.800 0.223 0.000 2.119 52 Q HA -0.148 4.196 4.340 0.008 0.000 0.201 52 Q C 1.807 177.920 176.000 0.188 0.000 0.972 52 Q CA 1.357 57.327 55.803 0.278 0.000 0.847 52 Q CB -0.953 27.868 28.738 0.138 0.000 0.903 52 Q HN 0.327 nan 8.270 nan 0.000 0.433 53 D N -0.242 120.241 120.400 0.140 0.000 2.182 53 D HA -0.155 4.490 4.640 0.008 0.000 0.201 53 D C 0.940 177.179 176.300 -0.101 0.000 0.986 53 D CA 0.959 54.955 54.000 -0.007 0.000 0.847 53 D CB -0.137 40.625 40.800 -0.064 0.000 0.942 53 D HN 0.277 nan 8.370 nan 0.000 0.467 54 F N 0.307 120.181 119.950 -0.126 0.000 2.802 54 F HA 0.006 4.540 4.527 0.011 0.000 0.300 54 F C 1.234 176.881 175.800 -0.255 0.000 1.168 54 F CA 0.374 58.272 58.000 -0.170 0.000 1.433 54 F CB -0.160 38.681 39.000 -0.266 0.000 1.115 54 F HN -0.073 nan 8.300 nan 0.000 0.582 55 H N -0.078 119.030 119.070 0.063 0.000 2.472 55 H HA 0.276 4.836 4.556 0.007 0.000 0.335 55 H C -2.141 173.046 175.328 -0.235 0.000 1.136 55 H CA -2.547 53.477 56.048 -0.040 0.000 1.264 55 H CB 0.643 30.386 29.762 -0.032 0.000 1.486 55 H HN -0.236 nan 8.280 nan 0.000 0.517 56 P HA -0.017 nan 4.420 nan 0.000 0.267 56 P C -1.544 175.617 177.300 -0.232 0.000 1.209 56 P CA -0.845 62.101 63.100 -0.257 0.000 0.763 56 P CB 0.693 32.349 31.700 -0.073 0.000 0.816 57 P HA -0.159 nan 4.420 nan 0.000 0.210 57 P C 1.283 178.510 177.300 -0.121 0.000 1.192 57 P CA 1.852 64.827 63.100 -0.209 0.000 0.913 57 P CB -0.222 31.336 31.700 -0.237 0.000 0.774 58 T N -2.842 111.650 114.554 -0.103 0.000 3.057 58 T HA 0.101 4.455 4.350 0.008 0.000 0.254 58 T C 1.394 176.071 174.700 -0.038 0.000 1.094 58 T CA 1.160 63.226 62.100 -0.056 0.000 1.088 58 T CB -0.749 68.096 68.868 -0.038 0.000 0.934 58 T HN 0.203 nan 8.240 nan 0.000 0.497 59 S N -1.185 114.487 115.700 -0.046 0.000 2.524 59 S HA -0.150 4.325 4.470 0.008 0.000 0.249 59 S C 1.001 175.615 174.600 0.022 0.000 1.261 59 S CA 1.287 59.482 58.200 -0.009 0.000 1.551 59 S CB -1.542 61.654 63.200 -0.006 0.000 1.976 59 S HN 0.474 nan 8.310 nan 0.000 0.639 60 L N 0.656 121.887 121.223 0.013 0.000 2.200 60 L HA 0.226 4.571 4.340 0.008 0.000 0.200 60 L C 2.153 179.045 176.870 0.038 0.000 1.072 60 L CA 1.784 56.639 54.840 0.025 0.000 0.787 60 L CB -1.081 40.986 42.059 0.014 0.000 0.957 60 L HN 0.357 nan 8.230 nan 0.000 0.459 61 K N 0.210 120.629 120.400 0.032 0.000 2.442 61 K HA -0.142 4.182 4.320 0.008 0.000 0.198 61 K C 0.605 177.254 176.600 0.083 0.000 1.044 61 K CA 0.031 56.346 56.287 0.047 0.000 0.948 61 K CB -0.310 32.211 32.500 0.034 0.000 0.762 61 K HN 0.134 nan 8.250 nan 0.000 0.472 62 N N 0.645 119.403 118.700 0.097 0.000 2.423 62 N HA -0.013 4.732 4.740 0.008 0.000 0.275 62 N C 0.484 176.098 175.510 0.173 0.000 1.283 62 N CA 1.107 54.258 53.050 0.168 0.000 0.932 62 N CB 0.350 38.944 38.487 0.178 0.000 1.185 62 N HN 0.306 nan 8.380 nan 0.000 0.483 63 G N 2.236 111.134 108.800 0.163 0.000 2.205 63 G HA2 -0.207 3.758 3.960 0.008 0.000 0.180 63 G HA3 -0.207 3.758 3.960 0.008 0.000 0.180 63 G C 0.281 175.282 174.900 0.167 0.000 1.004 63 G CA 0.201 45.375 45.100 0.123 0.000 0.670 63 G HN 0.584 nan 8.290 nan 0.000 0.496 64 D N 0.555 121.054 120.400 0.164 0.000 2.589 64 D HA 0.281 4.926 4.640 0.008 0.000 0.262 64 D C 2.351 178.781 176.300 0.215 0.000 1.410 64 D CA 1.229 55.314 54.000 0.142 0.000 1.044 64 D CB -0.087 40.768 40.800 0.091 0.000 1.016 64 D HN 0.129 nan 8.370 nan 0.000 0.349 65 S N -0.694 115.114 115.700 0.181 0.000 2.478 65 S HA 0.150 4.624 4.470 0.008 0.000 0.222 65 S C 0.588 175.347 174.600 0.265 0.000 1.008 65 S CA 0.103 58.415 58.200 0.186 0.000 0.928 65 S CB 0.018 63.279 63.200 0.101 0.000 0.781 65 S HN 0.369 nan 8.310 nan 0.000 0.518 66 S N -0.199 115.606 115.700 0.174 0.000 2.656 66 S HA 0.698 5.172 4.470 0.008 0.000 0.273 66 S C -1.744 172.508 174.600 -0.581 0.000 1.168 66 S CA -0.834 57.233 58.200 -0.222 0.000 0.817 66 S CB 1.728 64.789 63.200 -0.230 0.000 1.146 66 S HN 0.178 nan 8.310 nan 0.000 0.475 67 Y N 0.496 119.985 120.300 -1.352 0.000 2.362 67 Y HA 0.622 5.176 4.550 0.005 0.000 0.326 67 Y C -2.275 173.078 175.900 -0.912 0.000 1.083 67 Y CA -1.238 56.254 58.100 -1.014 0.000 1.073 67 Y CB 0.854 38.554 38.460 -1.266 0.000 1.211 67 Y HN 0.792 nan 8.280 nan 0.000 0.433 68 Y N 3.989 123.782 120.300 -0.845 0.000 2.420 68 Y HA 0.563 5.115 4.550 0.003 0.000 0.334 68 Y C -0.271 175.119 175.900 -0.849 0.000 1.094 68 Y CA -0.624 57.047 58.100 -0.715 0.000 1.126 68 Y CB 1.713 39.946 38.460 -0.378 0.000 1.217 68 Y HN 0.560 nan 8.280 nan 0.000 0.462 69 D N 2.415 122.577 120.400 -0.397 0.000 2.296 69 D HA 0.201 4.846 4.640 0.008 0.000 0.224 69 D C -2.584 173.687 176.300 -0.049 0.000 1.324 69 D CA -1.633 52.222 54.000 -0.241 0.000 0.940 69 D CB 1.497 42.102 40.800 -0.326 0.000 1.492 69 D HN 0.114 nan 8.370 nan 0.000 0.531 70 P HA 0.033 nan 4.420 nan 0.000 0.228 70 P C 0.522 177.812 177.300 -0.016 0.000 1.151 70 P CA 0.861 63.934 63.100 -0.044 0.000 0.770 70 P CB 0.166 31.760 31.700 -0.177 0.000 0.786 71 N N -2.607 116.112 118.700 0.033 0.000 2.336 71 N HA -0.038 4.706 4.740 0.008 0.000 0.189 71 N C 0.126 175.682 175.510 0.076 0.000 1.113 71 N CA -0.334 52.741 53.050 0.042 0.000 0.858 71 N CB -0.085 38.440 38.487 0.063 0.000 0.970 71 N HN 0.135 nan 8.380 nan 0.000 0.471 72 Y N 1.665 121.940 120.300 -0.042 0.000 2.359 72 Y HA 0.097 4.653 4.550 0.010 0.000 0.330 72 Y C 0.834 176.686 175.900 -0.081 0.000 1.143 72 Y CA -0.472 57.607 58.100 -0.035 0.000 1.318 72 Y CB 0.222 38.666 38.460 -0.026 0.000 1.234 72 Y HN 0.016 nan 8.280 nan 0.000 0.522 73 L N 5.111 125.925 121.223 -0.682 0.000 3.634 73 L HA -0.354 3.991 4.340 0.008 0.000 0.423 73 L C 0.447 177.091 176.870 -0.376 0.000 1.253 73 L CA 0.419 54.847 54.840 -0.687 0.000 0.885 73 L CB -0.559 40.897 42.059 -1.005 0.000 1.789 73 L HN 0.753 nan 8.230 nan 0.000 0.904 74 Q N -1.199 118.465 119.800 -0.227 0.000 2.442 74 Q HA 0.192 4.537 4.340 0.008 0.000 0.228 74 Q C 1.174 177.102 176.000 -0.119 0.000 0.902 74 Q CA 1.034 56.745 55.803 -0.153 0.000 0.933 74 Q CB 0.506 29.186 28.738 -0.096 0.000 1.071 74 Q HN 0.540 nan 8.270 nan 0.000 0.562 75 S N 1.042 116.680 115.700 -0.104 0.000 2.576 75 S HA 0.022 4.496 4.470 0.008 0.000 0.276 75 S C 0.554 175.075 174.600 -0.132 0.000 1.339 75 S CA -0.278 57.877 58.200 -0.076 0.000 1.039 75 S CB 0.877 64.053 63.200 -0.039 0.000 0.902 75 S HN 0.017 nan 8.310 nan 0.000 0.516 76 D N 1.610 121.953 120.400 -0.094 0.000 2.178 76 D HA -0.026 4.618 4.640 0.008 0.000 0.202 76 D C 1.708 177.921 176.300 -0.146 0.000 0.974 76 D CA 1.010 54.919 54.000 -0.150 0.000 0.841 76 D CB 0.040 40.867 40.800 0.045 0.000 0.953 76 D HN 0.677 nan 8.370 nan 0.000 0.478 77 E N 0.522 120.690 120.200 -0.054 0.000 2.208 77 E HA -0.085 4.270 4.350 0.008 0.000 0.193 77 E C 1.565 178.140 176.600 -0.041 0.000 0.988 77 E CA 0.787 57.175 56.400 -0.020 0.000 0.828 77 E CB 0.032 29.738 29.700 0.011 0.000 0.763 77 E HN 0.368 nan 8.360 nan 0.000 0.478 78 E N -0.087 120.067 120.200 -0.076 0.000 2.152 78 E HA -0.114 4.241 4.350 0.008 0.000 0.192 78 E C 1.866 178.397 176.600 -0.114 0.000 0.983 78 E CA 0.761 57.118 56.400 -0.071 0.000 0.818 78 E CB 0.046 29.681 29.700 -0.109 0.000 0.758 78 E HN 0.185 nan 8.360 nan 0.000 0.467 79 K N 0.820 121.074 120.400 -0.243 0.000 2.057 79 K HA -0.158 4.167 4.320 0.008 0.000 0.206 79 K C 1.895 178.417 176.600 -0.131 0.000 1.050 79 K CA 1.481 57.584 56.287 -0.307 0.000 0.935 79 K CB -0.101 31.903 32.500 -0.827 0.000 0.715 79 K HN 0.002 nan 8.250 nan 0.000 0.439 80 D N 0.820 121.147 120.400 -0.122 0.000 2.144 80 D HA -0.177 4.468 4.640 0.008 0.000 0.199 80 D C 2.007 178.316 176.300 0.016 0.000 0.984 80 D CA 1.106 55.114 54.000 0.012 0.000 0.834 80 D CB 0.152 40.988 40.800 0.060 0.000 0.955 80 D HN 0.075 nan 8.370 nan 0.000 0.465 81 R N -0.928 119.590 120.500 0.029 0.000 2.062 81 R HA -0.158 4.187 4.340 0.008 0.000 0.231 81 R C 2.244 178.590 176.300 0.078 0.000 1.136 81 R CA 1.328 57.459 56.100 0.051 0.000 0.948 81 R CB -0.712 29.631 30.300 0.071 0.000 0.845 81 R HN 0.271 nan 8.270 nan 0.000 0.430 82 F N 1.448 121.374 119.950 -0.040 0.000 2.120 82 F HA -0.248 4.283 4.527 0.007 0.000 0.300 82 F C 1.917 177.709 175.800 -0.014 0.000 1.095 82 F CA 1.598 59.582 58.000 -0.026 0.000 1.249 82 F CB -0.481 38.479 39.000 -0.066 0.000 0.995 82 F HN 0.158 nan 8.300 nan 0.000 0.480 83 L N 1.054 122.262 121.223 -0.025 0.000 2.017 83 L HA -0.189 4.155 4.340 0.008 0.000 0.208 83 L C 2.220 178.990 176.870 -0.167 0.000 1.073 83 L CA 1.990 56.742 54.840 -0.147 0.000 0.745 83 L CB -0.968 41.005 42.059 -0.143 0.000 0.894 83 L HN 0.091 nan 8.230 nan 0.000 0.432 84 K N -0.644 119.697 120.400 -0.099 0.000 2.211 84 K HA -0.065 4.260 4.320 0.008 0.000 0.203 84 K C 2.091 178.652 176.600 -0.066 0.000 1.050 84 K CA 1.402 57.647 56.287 -0.071 0.000 0.945 84 K CB -0.144 32.335 32.500 -0.034 0.000 0.732 84 K HN 0.399 nan 8.250 nan 0.000 0.451 85 I N 0.471 120.984 120.570 -0.095 0.000 2.193 85 I HA -0.245 3.929 4.170 0.008 0.000 0.240 85 I C 2.164 178.241 176.117 -0.067 0.000 1.084 85 I CA 0.979 62.229 61.300 -0.083 0.000 1.365 85 I CB -0.222 37.711 38.000 -0.111 0.000 1.064 85 I HN -0.104 nan 8.210 nan 0.000 0.410 86 V N 0.661 120.464 119.914 -0.184 0.000 2.392 86 V HA -0.297 3.827 4.120 0.008 0.000 0.249 86 V C 2.449 178.601 176.094 0.097 0.000 1.059 86 V CA 2.434 64.720 62.300 -0.024 0.000 1.051 86 V CB -1.049 30.621 31.823 -0.254 0.000 0.658 86 V HN 0.488 nan 8.190 nan 0.000 0.455 87 T N -0.845 113.687 114.554 -0.036 0.000 2.867 87 T HA -0.191 4.164 4.350 0.008 0.000 0.268 87 T C 1.933 176.673 174.700 0.068 0.000 1.057 87 T CA 1.514 63.600 62.100 -0.023 0.000 1.136 87 T CB -0.118 68.697 68.868 -0.087 0.000 0.874 87 T HN 0.472 nan 8.240 nan 0.000 0.466 88 K N 0.805 121.243 120.400 0.064 0.000 2.062 88 K HA 0.055 4.380 4.320 0.008 0.000 0.205 88 K C 2.188 178.874 176.600 0.143 0.000 1.051 88 K CA 0.937 57.275 56.287 0.085 0.000 0.941 88 K CB -0.187 32.361 32.500 0.081 0.000 0.719 88 K HN 0.287 nan 8.250 nan 0.000 0.440 89 I N 0.375 121.060 120.570 0.190 0.000 2.226 89 I HA -0.252 3.923 4.170 0.008 0.000 0.245 89 I C 1.939 178.142 176.117 0.144 0.000 1.100 89 I CA 1.105 62.522 61.300 0.195 0.000 1.374 89 I CB -0.281 37.866 38.000 0.245 0.000 1.057 89 I HN 0.100 nan 8.210 nan 0.000 0.413 90 F N 1.382 121.343 119.950 0.018 0.000 2.134 90 F HA -0.210 4.321 4.527 0.008 0.000 0.299 90 F C 2.454 178.256 175.800 0.003 0.000 1.097 90 F CA 1.447 59.444 58.000 -0.004 0.000 1.264 90 F CB -0.650 38.340 39.000 -0.016 0.000 1.001 90 F HN 0.119 nan 8.300 nan 0.000 0.479 91 N N -0.014 118.795 118.700 0.182 0.000 2.166 91 N HA -0.181 4.564 4.740 0.008 0.000 0.186 91 N C 2.077 177.629 175.510 0.069 0.000 1.019 91 N CA 0.955 54.060 53.050 0.092 0.000 0.856 91 N CB -0.316 38.202 38.487 0.052 0.000 0.993 91 N HN 0.279 nan 8.380 nan 0.000 0.426 92 R N 0.964 121.508 120.500 0.074 0.000 2.066 92 R HA 0.050 4.395 4.340 0.008 0.000 0.232 92 R C 2.251 178.651 176.300 0.168 0.000 1.131 92 R CA 0.913 57.059 56.100 0.077 0.000 0.955 92 R CB -0.223 30.103 30.300 0.043 0.000 0.851 92 R HN 0.118 nan 8.270 nan 0.000 0.432 93 I N 1.089 121.712 120.570 0.088 0.000 2.286 93 I HA -0.257 3.918 4.170 0.008 0.000 0.248 93 I C 2.092 178.301 176.117 0.154 0.000 1.115 93 I CA 1.388 62.764 61.300 0.126 0.000 1.392 93 I CB -0.393 37.509 38.000 -0.163 0.000 1.065 93 I HN 0.349 nan 8.210 nan 0.000 0.418 94 N N 1.353 120.093 118.700 0.066 0.000 2.171 94 N HA -0.160 4.585 4.740 0.008 0.000 0.184 94 N C 1.382 176.909 175.510 0.028 0.000 1.021 94 N CA 1.495 54.573 53.050 0.046 0.000 0.854 94 N CB -0.252 38.268 38.487 0.055 0.000 0.994 94 N HN 0.292 nan 8.380 nan 0.000 0.426 95 N N -0.203 118.513 118.700 0.027 0.000 2.573 95 N HA -0.116 4.629 4.740 0.008 0.000 0.187 95 N C -0.259 175.218 175.510 -0.055 0.000 1.107 95 N CA 0.035 53.079 53.050 -0.010 0.000 0.918 95 N CB -0.189 38.291 38.487 -0.010 0.000 0.966 95 N HN 0.309 nan 8.380 nan 0.000 0.448 96 N N 1.385 120.040 118.700 -0.074 0.000 2.426 96 N HA 0.089 4.834 4.740 0.008 0.000 0.275 96 N C 0.976 176.378 175.510 -0.179 0.000 1.019 96 N CA -0.204 52.694 53.050 -0.254 0.000 0.941 96 N CB 1.636 39.712 38.487 -0.685 0.000 1.123 96 N HN -0.002 nan 8.380 nan 0.000 0.486 97 L N 2.584 123.703 121.223 -0.173 0.000 2.010 97 L HA -0.281 4.063 4.340 0.008 0.000 0.219 97 L C 2.212 179.046 176.870 -0.061 0.000 1.077 97 L CA 1.680 56.460 54.840 -0.101 0.000 0.773 97 L CB -0.313 41.687 42.059 -0.098 0.000 0.892 97 L HN 0.579 nan 8.230 nan 0.000 0.436 98 S N -0.804 114.842 115.700 -0.090 0.000 2.428 98 S HA -0.063 4.412 4.470 0.008 0.000 0.230 98 S C 1.852 176.528 174.600 0.127 0.000 1.014 98 S CA 0.870 59.084 58.200 0.025 0.000 0.957 98 S CB -0.313 62.892 63.200 0.008 0.000 0.784 98 S HN 0.639 nan 8.310 nan 0.000 0.499 99 G N 1.504 110.358 108.800 0.089 0.000 2.396 99 G HA2 0.051 4.016 3.960 0.008 0.000 0.214 99 G HA3 0.051 4.016 3.960 0.008 0.000 0.214 99 G C 1.438 176.375 174.900 0.062 0.000 1.166 99 G CA 0.657 45.871 45.100 0.190 0.000 0.793 99 G HN 0.536 nan 8.290 nan 0.000 0.533 100 G N 1.107 109.928 108.800 0.036 0.000 2.422 100 G HA2 -0.170 3.795 3.960 0.008 0.000 0.218 100 G HA3 -0.170 3.795 3.960 0.008 0.000 0.218 100 G C 1.749 176.660 174.900 0.018 0.000 1.146 100 G CA 0.786 45.895 45.100 0.016 0.000 0.769 100 G HN 0.434 nan 8.290 nan 0.000 0.547 101 I N 0.010 120.612 120.570 0.054 0.000 2.286 101 I HA -0.101 4.074 4.170 0.008 0.000 0.248 101 I C 2.508 178.662 176.117 0.062 0.000 1.115 101 I CA 0.411 61.770 61.300 0.098 0.000 1.392 101 I CB -0.117 37.984 38.000 0.169 0.000 1.065 101 I HN 0.178 nan 8.210 nan 0.000 0.418 102 L N 0.692 121.885 121.223 -0.050 0.000 2.027 102 L HA -0.162 4.182 4.340 0.008 0.000 0.206 102 L C 2.254 178.948 176.870 -0.293 0.000 1.074 102 L CA 1.863 56.409 54.840 -0.489 0.000 0.745 102 L CB -0.593 41.138 42.059 -0.547 0.000 0.898 102 L HN 0.134 nan 8.230 nan 0.000 0.433 103 L N -0.573 120.557 121.223 -0.155 0.000 2.046 103 L HA -0.197 4.148 4.340 0.008 0.000 0.208 103 L C 2.602 179.448 176.870 -0.040 0.000 1.077 103 L CA 1.490 56.277 54.840 -0.089 0.000 0.747 103 L CB -0.712 41.324 42.059 -0.038 0.000 0.896 103 L HN 0.335 nan 8.230 nan 0.000 0.432 104 E N 0.536 120.723 120.200 -0.022 0.000 2.058 104 E HA -0.240 4.114 4.350 0.008 0.000 0.194 104 E C 2.070 178.675 176.600 0.009 0.000 0.997 104 E CA 1.405 57.808 56.400 0.004 0.000 0.801 104 E CB -0.040 29.672 29.700 0.021 0.000 0.746 104 E HN 0.252 nan 8.360 nan 0.000 0.450 105 E N 0.156 120.354 120.200 -0.003 0.000 2.085 105 E HA -0.176 4.179 4.350 0.008 0.000 0.194 105 E C 2.311 178.934 176.600 0.038 0.000 0.994 105 E CA 1.030 57.447 56.400 0.029 0.000 0.801 105 E CB -0.331 29.359 29.700 -0.016 0.000 0.743 105 E HN 0.372 nan 8.360 nan 0.000 0.453 106 L N 1.024 122.231 121.223 -0.027 0.000 2.017 106 L HA -0.177 4.167 4.340 0.008 0.000 0.208 106 L C 2.596 179.483 176.870 0.028 0.000 1.073 106 L CA 1.520 56.361 54.840 0.001 0.000 0.745 106 L CB -0.589 41.451 42.059 -0.031 0.000 0.894 106 L HN 0.131 nan 8.230 nan 0.000 0.432 107 S N -0.473 115.241 115.700 0.023 0.000 2.500 107 S HA -0.172 4.303 4.470 0.008 0.000 0.239 107 S C 1.522 176.125 174.600 0.005 0.000 0.989 107 S CA 1.005 59.220 58.200 0.025 0.000 0.951 107 S CB -0.236 62.976 63.200 0.019 0.000 0.759 107 S HN 0.452 nan 8.310 nan 0.000 0.523 108 K N 0.271 120.672 120.400 0.002 0.000 2.413 108 K HA 0.426 4.750 4.320 0.008 0.000 0.204 108 K C 0.706 177.263 176.600 -0.072 0.000 1.041 108 K CA 0.396 56.664 56.287 -0.032 0.000 1.082 108 K CB 0.684 33.175 32.500 -0.015 0.000 0.871 108 K HN 0.336 nan 8.250 nan 0.000 0.535 109 A N 1.548 124.332 122.820 -0.059 0.000 2.503 109 A HA 0.090 4.415 4.320 0.008 0.000 0.263 109 A C -0.468 177.012 177.584 -0.175 0.000 1.360 109 A CA -0.468 51.438 52.037 -0.219 0.000 0.969 109 A CB -0.679 18.281 19.000 -0.066 0.000 1.000 109 A HN 0.210 nan 8.150 nan 0.000 0.530 110 N N 2.027 120.677 118.700 -0.083 0.000 2.223 110 N HA 0.089 4.834 4.740 0.008 0.000 0.271 110 N C -2.823 172.816 175.510 0.216 0.000 1.315 110 N CA -0.195 52.886 53.050 0.052 0.000 0.835 110 N CB -0.196 38.296 38.487 0.007 0.000 1.066 110 N HN 0.229 nan 8.380 nan 0.000 0.486 111 P HA -0.067 nan 4.420 nan 0.000 0.266 111 P C -0.438 177.077 177.300 0.358 0.000 1.195 111 P CA 0.012 63.265 63.100 0.255 0.000 0.768 111 P CB 0.220 32.024 31.700 0.173 0.000 0.838 112 Y N 3.382 123.783 120.300 0.168 0.000 2.497 112 Y HA 0.054 4.609 4.550 0.008 0.000 0.334 112 Y C 0.517 176.289 175.900 -0.215 0.000 1.199 112 Y CA 0.155 58.059 58.100 -0.326 0.000 1.425 112 Y CB 0.139 38.551 38.460 -0.081 0.000 1.291 112 Y HN 0.208 nan 8.280 nan 0.000 0.562 113 L N 7.159 127.670 121.223 -1.187 0.000 2.437 113 L HA 0.367 4.712 4.340 0.008 0.000 0.243 113 L C 0.541 177.120 176.870 -0.485 0.000 1.346 113 L CA 0.225 54.661 54.840 -0.674 0.000 1.233 113 L CB -1.325 40.269 42.059 -0.774 0.000 1.436 113 L HN 0.894 nan 8.230 nan 0.000 0.416 114 G N 1.062 109.727 108.800 -0.225 0.000 2.328 114 G HA2 0.281 4.246 3.960 0.008 0.000 0.299 114 G HA3 0.281 4.246 3.960 0.008 0.000 0.299 114 G C -1.796 172.835 174.900 -0.448 0.000 1.435 114 G CA -0.695 44.353 45.100 -0.086 0.000 0.865 114 G HN 0.460 nan 8.290 nan 0.000 0.601 115 N N -1.708 116.537 118.700 -0.758 0.000 3.364 115 N HA 0.404 5.148 4.740 0.008 0.000 0.294 115 N C 0.081 175.132 175.510 -0.766 0.000 1.562 115 N CA -0.427 51.748 53.050 -1.459 0.000 0.862 115 N CB 0.531 38.730 38.487 -0.480 0.000 1.691 115 N HN 0.234 nan 8.380 nan 0.000 0.572 116 D N -0.661 119.517 120.400 -0.369 0.000 2.221 116 D HA -0.111 4.534 4.640 0.008 0.000 0.204 116 D C 0.068 176.195 176.300 -0.288 0.000 0.982 116 D CA 1.401 55.308 54.000 -0.156 0.000 0.857 116 D CB -0.427 40.324 40.800 -0.081 0.000 0.934 116 D HN 0.575 nan 8.370 nan 0.000 0.475 117 N N -0.364 118.075 118.700 -0.436 0.000 2.270 117 N HA -0.002 4.742 4.740 0.008 0.000 0.198 117 N C 0.023 175.331 175.510 -0.335 0.000 1.117 117 N CA 0.061 52.883 53.050 -0.381 0.000 0.845 117 N CB 0.720 38.929 38.487 -0.463 0.000 0.980 117 N HN 0.081 nan 8.380 nan 0.000 0.486 118 T N -1.408 112.937 114.554 -0.348 0.000 2.918 118 T HA 0.450 4.804 4.350 0.008 0.000 0.286 118 T C -2.827 171.754 174.700 -0.197 0.000 1.026 118 T CA -2.198 59.692 62.100 -0.350 0.000 1.031 118 T CB 2.150 70.700 68.868 -0.530 0.000 1.046 118 T HN -0.206 nan 8.240 nan 0.000 0.479 119 P HA 0.269 nan 4.420 nan 0.000 0.271 119 P C -0.308 176.965 177.300 -0.045 0.000 1.218 119 P CA -0.185 62.867 63.100 -0.080 0.000 0.780 119 P CB 0.768 32.429 31.700 -0.064 0.000 0.901 120 D N 1.189 121.575 120.400 -0.023 0.000 2.213 120 D HA -0.113 4.531 4.640 0.008 0.000 0.205 120 D C 1.447 177.735 176.300 -0.019 0.000 0.961 120 D CA 1.163 55.167 54.000 0.006 0.000 0.853 120 D CB -0.976 39.833 40.800 0.016 0.000 0.967 120 D HN 0.569 nan 8.370 nan 0.000 0.496 121 N N 0.828 119.509 118.700 -0.032 0.000 2.586 121 N HA -0.221 4.524 4.740 0.008 0.000 0.191 121 N C 0.237 175.694 175.510 -0.089 0.000 1.085 121 N CA 0.826 53.847 53.050 -0.048 0.000 0.921 121 N CB -0.147 38.319 38.487 -0.034 0.000 0.954 121 N HN 0.381 nan 8.380 nan 0.000 0.448 122 Q N -2.874 116.865 119.800 -0.102 0.000 2.702 122 Q HA 0.276 4.621 4.340 0.008 0.000 0.289 122 Q C -1.442 174.499 176.000 -0.098 0.000 0.923 122 Q CA -1.041 54.664 55.803 -0.163 0.000 0.787 122 Q CB 0.242 28.933 28.738 -0.079 0.000 1.476 122 Q HN -0.087 nan 8.270 nan 0.000 0.402 123 F N 1.474 121.398 119.950 -0.043 0.000 2.518 123 F HA 0.311 4.843 4.527 0.008 0.000 0.359 123 F C 0.309 176.069 175.800 -0.066 0.000 1.118 123 F CA 0.407 58.338 58.000 -0.116 0.000 1.287 123 F CB 0.480 39.376 39.000 -0.173 0.000 1.132 123 F HN 0.649 nan 8.300 nan 0.000 0.587 124 H N 3.128 122.212 119.070 0.024 0.000 2.547 124 H HA 0.593 5.153 4.556 0.008 0.000 0.342 124 H C -1.090 174.179 175.328 -0.098 0.000 1.048 124 H CA -0.596 55.422 56.048 -0.050 0.000 1.204 124 H CB 0.773 30.491 29.762 -0.073 0.000 1.493 124 H HN 0.498 nan 8.280 nan 0.000 0.511 125 I N 5.373 125.587 120.570 -0.593 0.000 2.354 125 I HA 0.534 4.709 4.170 0.008 0.000 0.292 125 I C 0.630 176.391 176.117 -0.594 0.000 0.989 125 I CA -0.251 60.773 61.300 -0.459 0.000 1.188 125 I CB 1.599 39.440 38.000 -0.266 0.000 1.342 125 I HN 0.762 nan 8.210 nan 0.000 0.457 126 G N 3.471 112.062 108.800 -0.349 0.000 3.021 126 G HA2 0.203 4.167 3.960 0.008 0.000 0.290 126 G HA3 0.203 4.167 3.960 0.008 0.000 0.290 126 G C -0.155 174.706 174.900 -0.064 0.000 1.291 126 G CA -0.219 44.772 45.100 -0.182 0.000 0.834 126 G HN 0.451 nan 8.290 nan 0.000 0.564 127 D N 0.086 120.483 120.400 -0.005 0.000 2.348 127 D HA 0.031 4.676 4.640 0.008 0.000 0.216 127 D C 2.286 178.600 176.300 0.025 0.000 0.970 127 D CA 1.033 55.036 54.000 0.005 0.000 0.889 127 D CB 0.243 41.055 40.800 0.020 0.000 0.912 127 D HN 0.345 nan 8.370 nan 0.000 0.524 128 A N 0.418 123.266 122.820 0.047 0.000 2.072 128 A HA -0.011 4.314 4.320 0.008 0.000 0.216 128 A C 2.042 179.660 177.584 0.056 0.000 1.156 128 A CA 1.051 53.130 52.037 0.069 0.000 0.701 128 A CB 0.137 19.203 19.000 0.111 0.000 0.816 128 A HN 0.219 nan 8.150 nan 0.000 0.458 129 S N -2.471 113.240 115.700 0.020 0.000 2.632 129 S HA 0.690 5.165 4.470 0.008 0.000 0.237 129 S C 0.385 174.977 174.600 -0.013 0.000 1.037 129 S CA 0.387 58.593 58.200 0.010 0.000 1.009 129 S CB 0.174 63.359 63.200 -0.023 0.000 0.974 129 S HN 1.130 nan 8.310 nan 0.000 0.544 130 A N 1.038 123.839 122.820 -0.032 0.000 2.602 130 A HA 0.845 5.169 4.320 0.008 0.000 0.290 130 A C -1.069 176.481 177.584 -0.056 0.000 1.114 130 A CA -0.505 51.502 52.037 -0.049 0.000 0.683 130 A CB 1.401 20.360 19.000 -0.069 0.000 1.281 130 A HN 1.105 nan 8.150 nan 0.000 0.416 131 V N -1.809 118.056 119.914 -0.080 0.000 2.971 131 V HA 0.690 4.815 4.120 0.008 0.000 0.309 131 V C -0.580 175.455 176.094 -0.098 0.000 1.130 131 V CA -0.893 61.351 62.300 -0.092 0.000 0.964 131 V CB 1.424 33.180 31.823 -0.111 0.000 1.029 131 V HN 0.947 nan 8.190 nan 0.000 0.427 132 E N 3.000 123.155 120.200 -0.076 0.000 2.398 132 E HA 0.597 4.952 4.350 0.008 0.000 0.263 132 E C -0.335 176.302 176.600 0.062 0.000 1.046 132 E CA 0.024 56.428 56.400 0.007 0.000 0.908 132 E CB 1.417 31.166 29.700 0.081 0.000 0.963 132 E HN 0.797 nan 8.360 nan 0.000 0.431 133 I N -2.095 118.506 120.570 0.053 0.000 3.191 133 I HA 0.589 4.764 4.170 0.008 0.000 0.313 133 I C -1.162 174.784 176.117 -0.285 0.000 1.193 133 I CA -1.187 60.082 61.300 -0.052 0.000 0.968 133 I CB 2.237 40.042 38.000 -0.324 0.000 1.262 133 I HN 0.213 nan 8.210 nan 0.000 0.456 134 K N 1.961 122.153 120.400 -0.347 0.000 2.464 134 K HA 0.601 4.925 4.320 0.008 0.000 0.253 134 K C -1.656 174.776 176.600 -0.280 0.000 0.933 134 K CA -0.553 55.450 56.287 -0.473 0.000 0.801 134 K CB 2.416 34.557 32.500 -0.599 0.000 1.271 134 K HN 0.362 nan 8.250 nan 0.000 0.430 135 F N 0.175 120.128 119.950 0.006 0.000 2.375 135 F HA 0.098 4.630 4.527 0.008 0.000 0.317 135 F C 2.100 177.962 175.800 0.103 0.000 1.124 135 F CA -0.362 57.660 58.000 0.037 0.000 1.050 135 F CB 0.848 39.841 39.000 -0.012 0.000 1.314 135 F HN 0.663 nan 8.300 nan 0.000 0.511 136 S N 0.435 116.323 115.700 0.313 0.000 2.387 136 S HA -0.298 4.176 4.470 0.008 0.000 0.230 136 S C 1.286 175.967 174.600 0.135 0.000 1.035 136 S CA 1.728 60.058 58.200 0.217 0.000 1.014 136 S CB -1.122 62.146 63.200 0.112 0.000 0.836 136 S HN 0.767 nan 8.310 nan 0.000 0.466 137 N N 1.326 120.096 118.700 0.117 0.000 2.521 137 N HA 0.263 5.008 4.740 0.008 0.000 0.188 137 N C 1.318 176.839 175.510 0.018 0.000 1.146 137 N CA 0.835 53.917 53.050 0.054 0.000 0.893 137 N CB -0.638 37.875 38.487 0.042 0.000 0.975 137 N HN 0.689 nan 8.380 nan 0.000 0.451 138 G N -0.725 108.078 108.800 0.006 0.000 2.199 138 G HA2 -0.323 3.642 3.960 0.008 0.000 0.254 138 G HA3 -0.323 3.642 3.960 0.008 0.000 0.254 138 G C 0.157 174.978 174.900 -0.132 0.000 0.982 138 G CA 0.414 45.446 45.100 -0.113 0.000 0.632 138 G HN 0.876 nan 8.290 nan 0.000 0.529 139 S N 0.009 115.699 115.700 -0.017 0.000 2.576 139 S HA 0.631 5.105 4.470 0.008 0.000 0.276 139 S C 0.127 174.657 174.600 -0.116 0.000 1.339 139 S CA -0.117 58.075 58.200 -0.013 0.000 1.039 139 S CB 1.836 65.102 63.200 0.110 0.000 0.902 139 S HN 0.553 nan 8.310 nan 0.000 0.516 140 Q N 0.803 120.506 119.800 -0.161 0.000 2.193 140 Q HA 0.555 4.900 4.340 0.008 0.000 0.246 140 Q C -0.601 175.304 176.000 -0.158 0.000 0.959 140 Q CA -0.569 55.088 55.803 -0.244 0.000 0.904 140 Q CB 1.124 29.740 28.738 -0.204 0.000 1.238 140 Q HN 0.829 nan 8.270 nan 0.000 0.469 141 D N -0.564 119.711 120.400 -0.207 0.000 3.182 141 D HA 0.402 5.046 4.640 0.008 0.000 0.352 141 D C -1.605 174.625 176.300 -0.117 0.000 1.421 141 D CA -0.415 53.517 54.000 -0.114 0.000 0.912 141 D CB 0.967 41.724 40.800 -0.072 0.000 1.461 141 D HN 0.520 nan 8.370 nan 0.000 0.548 142 I N -1.169 119.354 120.570 -0.079 0.000 2.969 142 I HA 0.761 4.936 4.170 0.008 0.000 0.307 142 I C -1.749 174.319 176.117 -0.081 0.000 1.149 142 I CA -0.975 60.276 61.300 -0.082 0.000 1.008 142 I CB 2.518 40.483 38.000 -0.057 0.000 1.232 142 I HN 0.270 nan 8.210 nan 0.000 0.435 143 L N 4.441 125.597 121.223 -0.112 0.000 2.408 143 L HA 0.561 4.906 4.340 0.008 0.000 0.268 143 L C -1.633 175.194 176.870 -0.071 0.000 0.986 143 L CA -0.518 54.254 54.840 -0.114 0.000 0.820 143 L CB 2.129 44.015 42.059 -0.288 0.000 1.303 143 L HN 0.573 nan 8.230 nan 0.000 0.411 144 L N 6.840 128.065 121.223 0.002 0.000 2.417 144 L HA 0.478 4.823 4.340 0.008 0.000 0.258 144 L C -2.218 174.704 176.870 0.086 0.000 1.088 144 L CA -1.039 53.824 54.840 0.039 0.000 0.975 144 L CB 0.426 42.534 42.059 0.081 0.000 1.341 144 L HN 0.545 nan 8.230 nan 0.000 0.431 145 P HA 0.416 nan 4.420 nan 0.000 0.289 145 P C -0.278 177.105 177.300 0.137 0.000 1.300 145 P CA -0.448 62.748 63.100 0.160 0.000 0.828 145 P CB 2.034 33.824 31.700 0.150 0.000 1.235 146 N N -1.514 117.282 118.700 0.160 0.000 2.516 146 N HA 0.141 4.886 4.740 0.008 0.000 0.197 146 N C -0.139 175.448 175.510 0.127 0.000 1.064 146 N CA 0.640 53.762 53.050 0.121 0.000 0.866 146 N CB 0.327 38.872 38.487 0.097 0.000 1.255 146 N HN 0.148 nan 8.380 nan 0.000 0.447 147 V N 1.496 121.509 119.914 0.166 0.000 2.841 147 V HA 0.524 4.649 4.120 0.008 0.000 0.310 147 V C -0.773 175.452 176.094 0.218 0.000 1.090 147 V CA -0.749 61.651 62.300 0.168 0.000 0.930 147 V CB 2.947 34.867 31.823 0.160 0.000 1.014 147 V HN -0.077 nan 8.190 nan 0.000 0.425 148 I N 4.640 125.327 120.570 0.195 0.000 2.466 148 I HA 0.476 4.651 4.170 0.008 0.000 0.289 148 I C -1.160 175.089 176.117 0.220 0.000 1.026 148 I CA -0.602 60.830 61.300 0.220 0.000 1.078 148 I CB 2.079 40.179 38.000 0.167 0.000 1.249 148 I HN 0.331 nan 8.210 nan 0.000 0.429 149 I N 6.577 127.302 120.570 0.259 0.000 2.321 149 I HA 0.461 4.636 4.170 0.008 0.000 0.291 149 I C 0.058 176.378 176.117 0.339 0.000 0.998 149 I CA -0.259 61.222 61.300 0.302 0.000 1.227 149 I CB 1.136 39.333 38.000 0.328 0.000 1.368 149 I HN 0.539 nan 8.210 nan 0.000 0.466 150 M N 3.378 123.170 119.600 0.319 0.000 2.777 150 M HA 0.578 5.063 4.480 0.008 0.000 0.307 150 M C 0.747 177.195 176.300 0.247 0.000 1.228 150 M CA -0.641 54.799 55.300 0.234 0.000 0.871 150 M CB 2.266 34.928 32.600 0.102 0.000 1.721 150 M HN 0.646 nan 8.290 nan 0.000 0.487 151 G N 0.142 108.870 108.800 -0.121 0.000 2.588 151 G HA2 0.563 4.528 3.960 0.008 0.000 0.278 151 G HA3 0.563 4.528 3.960 0.008 0.000 0.278 151 G C -0.436 174.407 174.900 -0.096 0.000 1.307 151 G CA -0.589 44.237 45.100 -0.457 0.000 1.016 151 G HN 0.861 nan 8.290 nan 0.000 0.503 152 A N -0.709 122.090 122.820 -0.035 0.000 2.520 152 A HA 0.428 4.752 4.320 0.008 0.000 0.235 152 A C 0.836 178.458 177.584 0.062 0.000 1.065 152 A CA 0.466 52.553 52.037 0.083 0.000 0.764 152 A CB -0.070 19.043 19.000 0.189 0.000 1.002 152 A HN 0.800 nan 8.150 nan 0.000 0.502 153 E N 2.265 122.465 120.200 0.000 0.000 3.601 153 E HA 0.327 4.681 4.350 0.008 0.000 0.273 153 E C -2.013 174.396 176.600 -0.318 0.000 1.368 153 E CA -1.341 55.016 56.400 -0.072 0.000 1.286 153 E CB -0.447 29.184 29.700 -0.114 0.000 1.383 153 E HN 0.312 nan 8.360 nan 0.000 0.746 154 P HA -0.185 nan 4.420 nan 0.000 0.214 154 P C -0.055 176.840 177.300 -0.674 0.000 1.169 154 P CA 1.765 64.360 63.100 -0.841 0.000 0.908 154 P CB -0.168 31.112 31.700 -0.700 0.000 0.791 155 D N -0.659 119.294 120.400 -0.745 0.000 2.371 155 D HA 0.006 4.650 4.640 0.008 0.000 0.256 155 D C 0.802 176.699 176.300 -0.671 0.000 1.193 155 D CA 0.052 53.456 54.000 -0.992 0.000 0.881 155 D CB 0.359 40.736 40.800 -0.706 0.000 1.143 155 D HN -0.204 nan 8.370 nan 0.000 0.473 156 L N 4.165 124.898 121.223 -0.818 0.000 2.465 156 L HA -0.004 4.341 4.340 0.008 0.000 0.224 156 L C 1.633 178.221 176.870 -0.471 0.000 1.145 156 L CA 0.604 55.042 54.840 -0.670 0.000 0.834 156 L CB -0.454 41.015 42.059 -0.984 0.000 0.944 156 L HN 0.448 nan 8.230 nan 0.000 0.451 157 F N -0.807 118.831 119.950 -0.520 0.000 2.512 157 F HA 0.068 4.596 4.527 0.000 0.000 0.296 157 F C 1.457 177.034 175.800 -0.371 0.000 1.110 157 F CA -0.395 57.300 58.000 -0.508 0.000 1.446 157 F CB -0.535 37.962 39.000 -0.838 0.000 1.092 157 F HN -0.025 nan 8.300 nan 0.000 0.554 158 E N 0.787 120.929 120.200 -0.096 0.000 2.360 158 E HA 0.178 4.533 4.350 0.008 0.000 0.269 158 E C -0.232 176.441 176.600 0.123 0.000 1.022 158 E CA 0.445 56.836 56.400 -0.015 0.000 0.887 158 E CB 0.868 30.527 29.700 -0.068 0.000 0.990 158 E HN -0.079 nan 8.360 nan 0.000 0.426 159 T N 3.999 118.670 114.554 0.196 0.000 3.170 159 T HA 0.363 4.718 4.350 0.008 0.000 0.315 159 T C -0.742 174.103 174.700 0.241 0.000 0.967 159 T CA -0.966 61.317 62.100 0.306 0.000 1.024 159 T CB 0.417 69.556 68.868 0.451 0.000 1.018 159 T HN 0.559 nan 8.240 nan 0.000 0.449 160 N N 0.987 119.810 118.700 0.205 0.000 3.344 160 N HA 0.805 5.550 4.740 0.008 0.000 0.296 160 N C -1.254 174.344 175.510 0.146 0.000 1.571 160 N CA -0.931 52.219 53.050 0.167 0.000 0.844 160 N CB 1.200 39.755 38.487 0.112 0.000 1.718 160 N HN 0.508 nan 8.380 nan 0.000 0.589 161 S N -1.854 113.911 115.700 0.108 0.000 2.596 161 S HA 0.906 5.380 4.470 0.008 0.000 0.270 161 S C -1.411 173.215 174.600 0.042 0.000 1.155 161 S CA -0.468 57.785 58.200 0.088 0.000 0.827 161 S CB 1.122 64.383 63.200 0.102 0.000 1.130 161 S HN 1.521 nan 8.310 nan 0.000 0.467 162 S N 0.327 116.054 115.700 0.046 0.000 2.578 162 S HA 0.636 5.110 4.470 0.008 0.000 0.272 162 S C -1.748 172.878 174.600 0.044 0.000 1.145 162 S CA -1.079 57.138 58.200 0.029 0.000 0.835 162 S CB 0.530 63.745 63.200 0.026 0.000 1.104 162 S HN 0.797 nan 8.310 nan 0.000 0.458 163 N N 0.609 119.332 118.700 0.038 0.000 2.430 163 N HA 0.571 5.316 4.740 0.008 0.000 0.298 163 N C -0.410 175.126 175.510 0.042 0.000 1.130 163 N CA -0.952 52.127 53.050 0.049 0.000 0.894 163 N CB 0.486 39.007 38.487 0.055 0.000 1.209 163 N HN 0.583 nan 8.380 nan 0.000 0.503 164 I N 1.155 121.755 120.570 0.050 0.000 2.845 164 I HA -0.068 4.107 4.170 0.008 0.000 0.296 164 I C 0.337 176.478 176.117 0.040 0.000 1.216 164 I CA 0.802 62.130 61.300 0.047 0.000 1.438 164 I CB -0.656 37.377 38.000 0.055 0.000 1.342 164 I HN 0.433 nan 8.210 nan 0.000 0.577 165 S N 6.274 121.998 115.700 0.041 0.000 2.501 165 S HA 0.694 5.168 4.470 0.008 0.000 0.301 165 S C -0.136 174.508 174.600 0.073 0.000 1.096 165 S CA -0.588 57.636 58.200 0.040 0.000 1.063 165 S CB 2.048 65.270 63.200 0.037 0.000 1.042 165 S HN 0.266 nan 8.310 nan 0.000 0.494 166 L N 1.745 123.037 121.223 0.116 0.000 2.421 166 L HA 0.546 4.890 4.340 0.008 0.000 0.267 166 L C 0.826 177.785 176.870 0.147 0.000 1.036 166 L CA -0.688 54.248 54.840 0.160 0.000 0.829 166 L CB 0.277 42.500 42.059 0.274 0.000 1.437 166 L HN 0.564 nan 8.230 nan 0.000 0.488 167 R N 1.570 122.143 120.500 0.121 0.000 2.697 167 R HA 0.022 4.367 4.340 0.008 0.000 0.265 167 R C 0.014 176.376 176.300 0.105 0.000 1.009 167 R CA 0.283 56.435 56.100 0.086 0.000 1.099 167 R CB -0.213 30.118 30.300 0.051 0.000 0.965 167 R HN 0.594 nan 8.270 nan 0.000 0.428 168 N N 1.872 120.619 118.700 0.079 0.000 2.776 168 N HA -0.215 4.530 4.740 0.008 0.000 0.250 168 N C -0.866 174.713 175.510 0.116 0.000 1.112 168 N CA 0.993 54.091 53.050 0.080 0.000 0.733 168 N CB -1.176 37.349 38.487 0.063 0.000 1.097 168 N HN 0.794 nan 8.380 nan 0.000 0.558 169 N N -1.812 116.956 118.700 0.113 0.000 2.725 169 N HA -0.266 4.478 4.740 0.008 0.000 0.249 169 N C -0.403 175.202 175.510 0.159 0.000 1.103 169 N CA 0.945 54.061 53.050 0.111 0.000 0.707 169 N CB -1.635 36.903 38.487 0.085 0.000 1.043 169 N HN 0.621 nan 8.380 nan 0.000 0.553 170 Y N 1.218 121.561 120.300 0.072 0.000 2.359 170 Y HA 0.348 4.903 4.550 0.008 0.000 0.334 170 Y C 0.547 176.527 175.900 0.134 0.000 1.058 170 Y CA -0.318 57.844 58.100 0.103 0.000 1.244 170 Y CB 0.588 39.090 38.460 0.070 0.000 1.187 170 Y HN 0.062 nan 8.280 nan 0.000 0.510 171 M N 9.890 129.197 119.600 -0.488 0.000 2.036 171 M HA 0.244 4.729 4.480 0.008 0.000 0.337 171 M C -2.018 173.998 176.300 -0.474 0.000 1.012 171 M CA -1.755 53.319 55.300 -0.376 0.000 0.962 171 M CB 1.532 34.038 32.600 -0.158 0.000 1.423 171 M HN 0.455 nan 8.290 nan 0.000 0.405 172 P HA -0.094 nan 4.420 nan 0.000 0.218 172 P C 1.036 178.413 177.300 0.128 0.000 1.148 172 P CA 1.304 64.422 63.100 0.029 0.000 0.822 172 P CB 0.268 32.064 31.700 0.161 0.000 0.784 173 S N -1.270 114.450 115.700 0.032 0.000 2.547 173 S HA -0.038 4.437 4.470 0.008 0.000 0.235 173 S C 1.191 175.773 174.600 -0.030 0.000 0.980 173 S CA 0.766 58.997 58.200 0.050 0.000 0.941 173 S CB -1.052 62.176 63.200 0.047 0.000 0.763 173 S HN 0.376 nan 8.310 nan 0.000 0.532 174 N N 0.203 118.785 118.700 -0.198 0.000 2.203 174 N HA 0.101 4.846 4.740 0.008 0.000 0.207 174 N C -0.235 174.851 175.510 -0.707 0.000 1.130 174 N CA 0.114 52.912 53.050 -0.420 0.000 0.861 174 N CB 0.420 38.588 38.487 -0.530 0.000 1.005 174 N HN 0.344 nan 8.380 nan 0.000 0.507 175 H N -1.193 117.916 119.070 0.065 0.000 2.777 175 H HA 0.232 4.793 4.556 0.008 0.000 0.244 175 H C 1.238 176.473 175.328 -0.156 0.000 1.185 175 H CA 0.460 56.532 56.048 0.041 0.000 0.945 175 H CB 0.857 30.750 29.762 0.218 0.000 1.994 175 H HN 0.276 nan 8.280 nan 0.000 0.638 176 G N 0.962 109.786 108.800 0.041 0.000 2.417 176 G HA2 -0.398 3.566 3.960 0.008 0.000 0.233 176 G HA3 -0.398 3.566 3.960 0.008 0.000 0.233 176 G C 1.087 175.997 174.900 0.018 0.000 1.103 176 G CA 0.624 45.782 45.100 0.097 0.000 0.647 176 G HN 0.354 nan 8.290 nan 0.000 0.512 177 F N 1.701 121.775 119.950 0.206 0.000 2.134 177 F HA 0.320 4.851 4.527 0.008 0.000 0.299 177 F C 2.238 178.190 175.800 0.253 0.000 1.097 177 F CA 2.108 60.242 58.000 0.222 0.000 1.264 177 F CB -0.610 38.528 39.000 0.230 0.000 1.001 177 F HN 1.245 nan 8.300 nan 0.000 0.479 178 G N -0.085 108.935 108.800 0.366 0.000 2.796 178 G HA2 0.126 4.091 3.960 0.008 0.000 0.571 178 G HA3 0.126 4.091 3.960 0.008 0.000 0.571 178 G C -0.589 174.441 174.900 0.216 0.000 1.370 178 G CA -0.576 44.672 45.100 0.246 0.000 0.856 178 G HN 0.943 nan 8.290 nan 0.000 0.538 179 S N -1.696 114.095 115.700 0.152 0.000 2.587 179 S HA 0.673 5.148 4.470 0.008 0.000 0.269 179 S C -0.171 174.489 174.600 0.100 0.000 1.154 179 S CA -0.404 57.869 58.200 0.123 0.000 0.824 179 S CB 1.074 64.336 63.200 0.103 0.000 1.118 179 S HN 1.450 nan 8.310 nan 0.000 0.462 180 I N 1.621 122.242 120.570 0.086 0.000 2.845 180 I HA 0.273 4.448 4.170 0.008 0.000 0.296 180 I C 0.886 177.052 176.117 0.081 0.000 1.216 180 I CA 0.476 61.825 61.300 0.081 0.000 1.438 180 I CB 0.228 38.268 38.000 0.066 0.000 1.342 180 I HN 0.866 nan 8.210 nan 0.000 0.577 181 A N 8.028 130.901 122.820 0.088 0.000 2.305 181 A HA 0.707 5.032 4.320 0.008 0.000 0.322 181 A C -0.480 177.162 177.584 0.096 0.000 1.187 181 A CA -0.523 51.566 52.037 0.086 0.000 0.825 181 A CB 0.587 19.636 19.000 0.082 0.000 1.164 181 A HN 0.518 nan 8.150 nan 0.000 0.498 182 I N 3.606 124.231 120.570 0.091 0.000 2.382 182 I HA 0.295 4.469 4.170 0.008 0.000 0.286 182 I C -0.486 175.699 176.117 0.114 0.000 1.002 182 I CA -0.457 60.905 61.300 0.104 0.000 1.135 182 I CB 1.164 39.216 38.000 0.088 0.000 1.288 182 I HN 0.273 nan 8.210 nan 0.000 0.448 183 V N 5.605 125.604 119.914 0.143 0.000 2.394 183 V HA 0.352 4.477 4.120 0.008 0.000 0.282 183 V C 0.466 176.688 176.094 0.213 0.000 1.031 183 V CA -0.439 61.956 62.300 0.158 0.000 0.881 183 V CB 1.714 33.621 31.823 0.140 0.000 0.982 183 V HN 0.724 nan 8.190 nan 0.000 0.451 184 T N 6.480 121.161 114.554 0.211 0.000 2.762 184 T HA 0.427 4.781 4.350 0.008 0.000 0.303 184 T C -0.711 174.215 174.700 0.376 0.000 0.977 184 T CA 0.032 62.275 62.100 0.238 0.000 0.961 184 T CB -0.085 68.876 68.868 0.155 0.000 0.944 184 T HN 0.397 nan 8.240 nan 0.000 0.481 185 F N 3.023 123.126 119.950 0.256 0.000 2.444 185 F HA 0.570 5.101 4.527 0.007 0.000 0.342 185 F C 0.164 176.207 175.800 0.405 0.000 1.121 185 F CA -1.641 56.549 58.000 0.316 0.000 0.997 185 F CB 1.788 40.993 39.000 0.341 0.000 1.130 185 F HN 0.375 nan 8.300 nan 0.000 0.454 186 S N 8.519 124.348 115.700 0.214 0.000 2.150 186 S HA 0.329 4.804 4.470 0.008 0.000 0.171 186 S C -1.605 172.928 174.600 -0.111 0.000 1.620 186 S CA -1.510 56.767 58.200 0.128 0.000 1.190 186 S CB 0.296 63.628 63.200 0.220 0.000 1.102 186 S HN 0.531 nan 8.310 nan 0.000 0.464 187 P HA -0.166 nan 4.420 nan 0.000 0.216 187 P C 0.650 177.838 177.300 -0.186 0.000 1.150 187 P CA 1.314 64.039 63.100 -0.624 0.000 0.843 187 P CB 0.165 31.420 31.700 -0.742 0.000 0.787 188 E N -1.872 118.276 120.200 -0.087 0.000 2.502 188 E HA -0.028 4.326 4.350 0.008 0.000 0.194 188 E C -0.227 176.171 176.600 -0.336 0.000 1.062 188 E CA 0.236 56.519 56.400 -0.194 0.000 0.867 188 E CB -0.193 29.373 29.700 -0.224 0.000 0.888 188 E HN 0.435 nan 8.360 nan 0.000 0.510 189 Y N -0.149 120.192 120.300 0.070 0.000 2.326 189 Y HA 0.310 4.864 4.550 0.007 0.000 0.331 189 Y C 0.166 176.224 175.900 0.263 0.000 0.962 189 Y CA -0.514 57.704 58.100 0.196 0.000 1.167 189 Y CB 2.003 40.643 38.460 0.300 0.000 1.148 189 Y HN -0.221 nan 8.280 nan 0.000 0.463 190 S N 3.180 119.074 115.700 0.324 0.000 2.811 190 S HA 0.800 5.275 4.470 0.008 0.000 0.311 190 S C -1.410 173.171 174.600 -0.031 0.000 1.152 190 S CA -0.614 57.693 58.200 0.178 0.000 0.864 190 S CB 0.748 63.924 63.200 -0.041 0.000 1.226 190 S HN 0.420 nan 8.310 nan 0.000 0.541 191 F N 0.559 120.316 119.950 -0.321 0.000 2.538 191 F HA 0.756 5.289 4.527 0.010 0.000 0.325 191 F C -0.283 175.403 175.800 -0.190 0.000 1.066 191 F CA -1.113 56.538 58.000 -0.581 0.000 0.946 191 F CB 0.995 39.368 39.000 -1.045 0.000 1.199 191 F HN 0.535 nan 8.300 nan 0.000 0.473 192 R N 3.030 123.594 120.500 0.108 0.000 2.346 192 R HA 0.578 4.923 4.340 0.008 0.000 0.311 192 R C -1.780 174.594 176.300 0.122 0.000 0.983 192 R CA -0.649 55.444 56.100 -0.011 0.000 0.880 192 R CB 0.915 31.250 30.300 0.057 0.000 1.100 192 R HN 0.805 nan 8.270 nan 0.000 0.453 193 F N 2.021 121.936 119.950 -0.058 0.000 2.540 193 F HA 0.466 4.995 4.527 0.003 0.000 0.317 193 F C -0.904 174.954 175.800 0.097 0.000 1.104 193 F CA -1.553 56.390 58.000 -0.094 0.000 0.913 193 F CB 0.925 39.562 39.000 -0.605 0.000 1.170 193 F HN 0.515 nan 8.300 nan 0.000 0.450 194 N N 1.022 119.925 118.700 0.338 0.000 2.524 194 N HA 0.362 5.107 4.740 0.008 0.000 0.283 194 N C -0.986 174.750 175.510 0.376 0.000 1.142 194 N CA -0.564 52.633 53.050 0.244 0.000 0.984 194 N CB 1.137 39.737 38.487 0.188 0.000 1.155 194 N HN 0.777 nan 8.380 nan 0.000 0.467 195 D N 0.327 120.925 120.400 0.329 0.000 2.549 195 D HA 0.191 4.835 4.640 0.008 0.000 0.270 195 D C 0.220 176.664 176.300 0.240 0.000 1.181 195 D CA -0.629 53.590 54.000 0.365 0.000 1.070 195 D CB 0.131 41.228 40.800 0.496 0.000 1.154 195 D HN 0.564 nan 8.370 nan 0.000 0.602 196 N N -0.640 118.191 118.700 0.217 0.000 2.184 196 N HA -0.182 4.563 4.740 0.008 0.000 0.190 196 N C 0.482 176.066 175.510 0.123 0.000 1.011 196 N CA 1.868 55.012 53.050 0.156 0.000 0.867 196 N CB -0.291 38.281 38.487 0.142 0.000 0.993 196 N HN 0.472 nan 8.380 nan 0.000 0.433 197 S N -0.912 114.864 115.700 0.127 0.000 2.327 197 S HA 0.435 4.910 4.470 0.008 0.000 0.203 197 S C 0.238 174.872 174.600 0.057 0.000 1.326 197 S CA -0.690 57.560 58.200 0.085 0.000 1.248 197 S CB -0.016 63.229 63.200 0.075 0.000 1.199 197 S HN 0.142 nan 8.310 nan 0.000 0.422 198 M N -1.071 118.561 119.600 0.053 0.000 2.939 198 M HA -0.211 4.273 4.480 0.008 0.000 0.194 198 M C -0.555 175.721 176.300 -0.040 0.000 0.617 198 M CA 0.762 56.069 55.300 0.013 0.000 0.734 198 M CB -2.709 29.891 32.600 -0.000 0.000 2.637 198 M HN 0.712 nan 8.290 nan 0.000 0.316 199 N N 1.786 120.463 118.700 -0.038 0.000 2.472 199 N HA 0.311 5.056 4.740 0.008 0.000 0.277 199 N C -0.320 175.000 175.510 -0.317 0.000 1.081 199 N CA -0.241 52.675 53.050 -0.223 0.000 0.973 199 N CB 0.765 39.138 38.487 -0.190 0.000 1.105 199 N HN 0.227 nan 8.380 nan 0.000 0.470 200 E N 2.336 122.236 120.200 -0.499 0.000 2.113 200 E HA 0.267 4.622 4.350 0.008 0.000 0.273 200 E C -1.095 175.052 176.600 -0.756 0.000 0.924 200 E CA -0.340 55.789 56.400 -0.453 0.000 0.764 200 E CB 1.076 30.594 29.700 -0.304 0.000 1.104 200 E HN 0.342 nan 8.360 nan 0.000 0.406 201 F N 2.194 121.763 119.950 -0.636 0.000 2.492 201 F HA 0.384 4.915 4.527 0.006 0.000 0.327 201 F C 0.290 175.491 175.800 -0.998 0.000 1.079 201 F CA -1.044 56.451 58.000 -0.842 0.000 0.967 201 F CB 1.012 39.381 39.000 -1.051 0.000 1.169 201 F HN 0.256 nan 8.300 nan 0.000 0.472 202 I N 2.114 122.403 120.570 -0.467 0.000 2.353 202 I HA 0.188 4.363 4.170 0.008 0.000 0.293 202 I C -0.067 175.892 176.117 -0.263 0.000 0.992 202 I CA -0.801 60.247 61.300 -0.419 0.000 1.268 202 I CB 1.282 39.033 38.000 -0.415 0.000 1.387 202 I HN 0.534 nan 8.210 nan 0.000 0.478 203 Q N 4.759 124.353 119.800 -0.343 0.000 2.297 203 Q HA 0.027 4.372 4.340 0.008 0.000 0.267 203 Q C -0.429 175.508 176.000 -0.104 0.000 1.006 203 Q CA 0.204 55.846 55.803 -0.267 0.000 0.896 203 Q CB 0.365 28.443 28.738 -1.099 0.000 1.186 203 Q HN 0.404 nan 8.270 nan 0.000 0.392 204 D N 5.891 126.304 120.400 0.023 0.000 2.371 204 D HA 0.043 4.688 4.640 0.008 0.000 0.256 204 D C -1.656 174.653 176.300 0.015 0.000 1.193 204 D CA -1.759 52.291 54.000 0.083 0.000 0.881 204 D CB 1.234 42.072 40.800 0.064 0.000 1.143 204 D HN 0.458 nan 8.370 nan 0.000 0.473 205 P HA -0.160 nan 4.420 nan 0.000 0.219 205 P C 1.020 178.396 177.300 0.125 0.000 1.146 205 P CA 0.907 64.077 63.100 0.118 0.000 0.808 205 P CB 0.217 31.968 31.700 0.085 0.000 0.779 206 A N 0.294 123.137 122.820 0.038 0.000 1.908 206 A HA -0.179 4.146 4.320 0.008 0.000 0.218 206 A C 2.241 179.696 177.584 -0.216 0.000 1.181 206 A CA 1.624 53.610 52.037 -0.084 0.000 0.627 206 A CB -1.663 17.261 19.000 -0.127 0.000 0.818 206 A HN 0.197 nan 8.150 nan 0.000 0.445 207 L N -0.239 120.866 121.223 -0.196 0.000 2.131 207 L HA -0.090 4.254 4.340 0.008 0.000 0.210 207 L C 2.413 179.256 176.870 -0.045 0.000 1.092 207 L CA 2.636 57.364 54.840 -0.187 0.000 0.759 207 L CB -0.869 41.109 42.059 -0.136 0.000 0.903 207 L HN 0.377 nan 8.230 nan 0.000 0.435 208 T N -0.451 114.119 114.554 0.027 0.000 2.821 208 T HA -0.153 4.202 4.350 0.008 0.000 0.267 208 T C 1.749 176.475 174.700 0.045 0.000 1.046 208 T CA 1.508 63.684 62.100 0.126 0.000 1.139 208 T CB -0.310 68.700 68.868 0.237 0.000 0.871 208 T HN 0.266 nan 8.240 nan 0.000 0.454 209 L N 0.829 121.965 121.223 -0.146 0.000 2.056 209 L HA 0.150 4.494 4.340 0.008 0.000 0.207 209 L C 2.246 178.957 176.870 -0.265 0.000 1.078 209 L CA 1.623 56.222 54.840 -0.401 0.000 0.749 209 L CB -0.652 40.988 42.059 -0.698 0.000 0.901 209 L HN 0.231 nan 8.230 nan 0.000 0.433 210 M N -1.543 117.917 119.600 -0.234 0.000 2.159 210 M HA -0.240 4.245 4.480 0.008 0.000 0.263 210 M C 2.302 178.517 176.300 -0.142 0.000 1.063 210 M CA 1.852 57.019 55.300 -0.223 0.000 1.110 210 M CB -0.653 31.806 32.600 -0.236 0.000 1.374 210 M HN 0.446 nan 8.290 nan 0.000 0.411 211 H N 0.623 119.620 119.070 -0.121 0.000 2.352 211 H HA -0.146 4.416 4.556 0.010 0.000 0.299 211 H C 1.909 177.178 175.328 -0.099 0.000 1.097 211 H CA 1.829 57.832 56.048 -0.074 0.000 1.311 211 H CB 0.278 30.086 29.762 0.077 0.000 1.377 211 H HN 0.218 nan 8.280 nan 0.000 0.504 212 E N 0.422 120.693 120.200 0.119 0.000 2.107 212 E HA -0.083 4.271 4.350 0.008 0.000 0.191 212 E C 2.522 179.100 176.600 -0.036 0.000 0.982 212 E CA 0.591 57.066 56.400 0.124 0.000 0.809 212 E CB -0.182 29.585 29.700 0.112 0.000 0.756 212 E HN 0.551 nan 8.360 nan 0.000 0.459 213 L N 0.482 121.620 121.223 -0.141 0.000 2.191 213 L HA -0.103 4.242 4.340 0.008 0.000 0.212 213 L C 2.373 179.086 176.870 -0.262 0.000 1.103 213 L CA 0.656 55.384 54.840 -0.187 0.000 0.769 213 L CB -0.322 41.584 42.059 -0.256 0.000 0.908 213 L HN 0.093 nan 8.230 nan 0.000 0.438 214 I N -1.291 119.063 120.570 -0.359 0.000 2.233 214 I HA -0.261 3.913 4.170 0.008 0.000 0.243 214 I C 2.613 178.324 176.117 -0.676 0.000 1.093 214 I CA 0.861 61.838 61.300 -0.538 0.000 1.380 214 I CB -0.502 37.165 38.000 -0.555 0.000 1.067 214 I HN 0.277 nan 8.210 nan 0.000 0.413 215 H N 0.534 119.324 119.070 -0.468 0.000 2.387 215 H HA -0.130 4.430 4.556 0.007 0.000 0.299 215 H C 2.599 177.819 175.328 -0.181 0.000 1.099 215 H CA 1.632 57.489 56.048 -0.319 0.000 1.315 215 H CB -0.261 29.418 29.762 -0.139 0.000 1.380 215 H HN 0.251 nan 8.280 nan 0.000 0.513 216 S N 0.600 116.290 115.700 -0.017 0.000 2.356 216 S HA -0.125 4.350 4.470 0.008 0.000 0.223 216 S C 2.303 176.911 174.600 0.013 0.000 1.032 216 S CA 0.953 59.160 58.200 0.011 0.000 1.005 216 S CB -0.408 62.791 63.200 -0.001 0.000 0.867 216 S HN 0.184 nan 8.310 nan 0.000 0.449 217 L N 1.757 122.938 121.223 -0.071 0.000 2.042 217 L HA -0.149 4.196 4.340 0.008 0.000 0.210 217 L C 2.000 178.982 176.870 0.188 0.000 1.076 217 L CA 1.922 56.775 54.840 0.021 0.000 0.749 217 L CB -0.842 41.142 42.059 -0.125 0.000 0.893 217 L HN 0.440 nan 8.230 nan 0.000 0.432 218 H N -1.551 117.519 119.070 0.001 0.000 2.352 218 H HA -0.107 4.454 4.556 0.008 0.000 0.299 218 H C 2.053 177.442 175.328 0.101 0.000 1.097 218 H CA 0.627 56.676 56.048 0.002 0.000 1.311 218 H CB -0.288 29.460 29.762 -0.024 0.000 1.377 218 H HN 0.541 nan 8.280 nan 0.000 0.504 219 G N 0.810 109.741 108.800 0.218 0.000 2.402 219 G HA2 -0.196 3.769 3.960 0.008 0.000 0.216 219 G HA3 -0.196 3.769 3.960 0.008 0.000 0.216 219 G C 1.683 176.685 174.900 0.171 0.000 1.162 219 G CA 0.477 45.674 45.100 0.160 0.000 0.777 219 G HN 0.209 nan 8.290 nan 0.000 0.539 220 L N -1.098 120.226 121.223 0.168 0.000 2.079 220 L HA -0.081 4.264 4.340 0.008 0.000 0.210 220 L C 2.226 179.156 176.870 0.101 0.000 1.081 220 L CA 0.858 55.773 54.840 0.125 0.000 0.752 220 L CB -0.270 41.846 42.059 0.095 0.000 0.896 220 L HN 0.208 nan 8.230 nan 0.000 0.433 221 Y N 0.025 120.407 120.300 0.136 0.000 2.462 221 Y HA 0.178 4.733 4.550 0.008 0.000 0.293 221 Y C 1.636 177.715 175.900 0.298 0.000 1.195 221 Y CA 0.239 58.457 58.100 0.196 0.000 1.276 221 Y CB -0.204 38.357 38.460 0.169 0.000 1.082 221 Y HN 0.226 nan 8.280 nan 0.000 0.514 222 G N 0.796 109.783 108.800 0.312 0.000 2.356 222 G HA2 -0.276 3.688 3.960 0.008 0.000 0.296 222 G HA3 -0.276 3.688 3.960 0.008 0.000 0.296 222 G C 0.757 175.773 174.900 0.194 0.000 1.022 222 G CA 0.462 45.702 45.100 0.233 0.000 0.961 222 G HN 0.575 nan 8.290 nan 0.000 0.510 223 A N -1.063 121.868 122.820 0.185 0.000 2.507 223 A HA 0.505 4.830 4.320 0.008 0.000 0.270 223 A C 1.645 179.267 177.584 0.063 0.000 1.318 223 A CA 0.750 52.854 52.037 0.111 0.000 0.924 223 A CB 0.058 19.098 19.000 0.067 0.000 1.061 223 A HN 0.444 nan 8.150 nan 0.000 0.516 224 K N -0.531 119.897 120.400 0.046 0.000 2.374 224 K HA 0.079 4.404 4.320 0.008 0.000 0.196 224 K C 1.868 178.436 176.600 -0.053 0.000 1.023 224 K CA 0.478 56.777 56.287 0.020 0.000 1.103 224 K CB 0.228 32.748 32.500 0.034 0.000 0.848 224 K HN 0.437 nan 8.250 nan 0.000 0.528 225 G N 1.682 110.420 108.800 -0.104 0.000 2.475 225 G HA2 -0.208 3.757 3.960 0.008 0.000 0.220 225 G HA3 -0.208 3.757 3.960 0.008 0.000 0.220 225 G C 1.312 176.122 174.900 -0.149 0.000 1.125 225 G CA 0.764 45.767 45.100 -0.162 0.000 0.755 225 G HN 0.087 nan 8.290 nan 0.000 0.565 226 I N 0.857 121.313 120.570 -0.189 0.000 3.194 226 I HA -0.003 4.172 4.170 0.008 0.000 0.271 226 I C 3.069 178.974 176.117 -0.353 0.000 1.150 226 I CA 1.640 62.695 61.300 -0.408 0.000 1.440 226 I CB -1.270 36.441 38.000 -0.481 0.000 1.276 226 I HN 0.306 nan 8.210 nan 0.000 0.457 227 T N -0.662 113.795 114.554 -0.162 0.000 2.778 227 T HA -0.186 4.168 4.350 0.008 0.000 0.269 227 T C 1.591 176.297 174.700 0.009 0.000 1.050 227 T CA 2.179 64.254 62.100 -0.043 0.000 1.137 227 T CB -1.033 67.859 68.868 0.041 0.000 0.860 227 T HN 0.426 nan 8.240 nan 0.000 0.468 228 T N -2.045 112.505 114.554 -0.007 0.000 3.060 228 T HA 0.329 4.684 4.350 0.008 0.000 0.249 228 T C 1.666 176.390 174.700 0.041 0.000 1.079 228 T CA 0.207 62.316 62.100 0.014 0.000 1.013 228 T CB 0.103 68.970 68.868 -0.002 0.000 0.975 228 T HN 0.505 nan 8.240 nan 0.000 0.518 229 K N -0.210 120.217 120.400 0.045 0.000 2.099 229 K HA 0.094 4.418 4.320 0.008 0.000 0.203 229 K C -0.265 176.523 176.600 0.312 0.000 1.047 229 K CA 0.133 56.505 56.287 0.141 0.000 0.963 229 K CB 0.154 32.731 32.500 0.128 0.000 0.759 229 K HN 0.231 nan 8.250 nan 0.000 0.451 230 Y N 2.045 122.373 120.300 0.048 0.000 2.465 230 Y HA 0.100 4.654 4.550 0.007 0.000 0.331 230 Y C 0.906 176.852 175.900 0.077 0.000 1.102 230 Y CA -0.479 57.656 58.100 0.058 0.000 1.358 230 Y CB 0.606 39.102 38.460 0.060 0.000 1.213 230 Y HN 0.219 nan 8.280 nan 0.000 0.525 231 T N 0.388 115.069 114.554 0.213 0.000 2.645 231 T HA 0.844 5.199 4.350 0.008 0.000 0.273 231 T C -0.724 174.080 174.700 0.174 0.000 0.960 231 T CA -0.868 61.341 62.100 0.182 0.000 1.051 231 T CB 1.541 70.485 68.868 0.126 0.000 1.366 231 T HN 0.349 nan 8.240 nan 0.000 0.536 232 I N 1.564 122.248 120.570 0.188 0.000 2.642 232 I HA 0.237 4.412 4.170 0.008 0.000 0.273 232 I C -0.105 176.091 176.117 0.132 0.000 1.208 232 I CA -0.680 60.715 61.300 0.158 0.000 1.037 232 I CB 1.646 39.773 38.000 0.213 0.000 1.253 232 I HN 0.704 nan 8.210 nan 0.000 0.504 233 T N 2.663 117.267 114.554 0.083 0.000 2.748 233 T HA 0.013 4.368 4.350 0.008 0.000 0.304 233 T C 1.258 175.991 174.700 0.055 0.000 1.041 233 T CA -0.291 61.847 62.100 0.064 0.000 1.033 233 T CB 1.034 69.928 68.868 0.043 0.000 0.995 233 T HN 0.472 nan 8.240 nan 0.000 0.536 234 Q N 1.147 120.973 119.800 0.044 0.000 2.118 234 Q HA -0.181 4.164 4.340 0.008 0.000 0.211 234 Q C 1.694 177.709 176.000 0.025 0.000 0.998 234 Q CA 1.684 57.507 55.803 0.034 0.000 0.872 234 Q CB -0.327 28.426 28.738 0.024 0.000 0.925 234 Q HN 0.743 nan 8.270 nan 0.000 0.414 235 K N 0.779 121.192 120.400 0.021 0.000 3.025 235 K HA 0.048 4.373 4.320 0.008 0.000 0.260 235 K C -0.355 176.251 176.600 0.012 0.000 1.023 235 K CA 0.207 56.502 56.287 0.013 0.000 1.194 235 K CB -0.035 32.471 32.500 0.010 0.000 1.094 235 K HN 0.061 nan 8.250 nan 0.000 0.460 236 Q N 0.906 120.716 119.800 0.016 0.000 2.275 236 Q HA 0.172 4.517 4.340 0.008 0.000 0.258 236 Q C -0.885 175.118 176.000 0.006 0.000 0.960 236 Q CA -0.767 55.042 55.803 0.010 0.000 0.801 236 Q CB 1.656 30.404 28.738 0.017 0.000 1.302 236 Q HN 0.229 nan 8.270 nan 0.000 0.433 237 N N -0.024 118.671 118.700 -0.008 0.000 3.797 237 N HA -0.234 4.510 4.740 0.008 0.000 0.211 237 N C -1.719 173.787 175.510 -0.006 0.000 0.241 237 N CA 2.582 55.622 53.050 -0.017 0.000 2.596 237 N CB -1.875 36.588 38.487 -0.040 0.000 1.344 237 N HN 0.588 nan 8.380 nan 0.000 0.365 238 P HA 0.500 nan 4.420 nan 0.000 0.332 238 P C 0.050 177.358 177.300 0.014 0.000 1.348 238 P CA 0.007 63.112 63.100 0.009 0.000 0.840 238 P CB 0.653 32.362 31.700 0.015 0.000 2.049 239 L N -1.508 119.724 121.223 0.015 0.000 3.826 239 L HA 0.295 4.640 4.340 0.008 0.000 0.362 239 L C 1.637 178.511 176.870 0.007 0.000 1.235 239 L CA 0.049 54.896 54.840 0.012 0.000 1.207 239 L CB 0.277 42.339 42.059 0.005 0.000 1.518 239 L HN 0.057 nan 8.230 nan 0.000 0.628 240 I N -0.576 120.000 120.570 0.011 0.000 3.428 240 I HA -0.003 4.172 4.170 0.008 0.000 0.286 240 I C 0.696 176.818 176.117 0.008 0.000 1.287 240 I CA 0.381 61.676 61.300 -0.007 0.000 1.396 240 I CB -0.370 37.621 38.000 -0.014 0.000 1.062 240 I HN 0.121 nan 8.210 nan 0.000 0.471 241 T N 2.112 116.688 114.554 0.037 0.000 2.932 241 T HA 0.033 4.387 4.350 0.008 0.000 0.312 241 T C 0.961 175.676 174.700 0.025 0.000 1.071 241 T CA -0.030 62.101 62.100 0.052 0.000 1.128 241 T CB 0.346 69.254 68.868 0.067 0.000 0.984 241 T HN 0.208 nan 8.240 nan 0.000 0.549 242 N N 2.392 121.107 118.700 0.025 0.000 2.597 242 N HA 0.159 4.904 4.740 0.008 0.000 0.269 242 N C 0.624 176.145 175.510 0.018 0.000 1.204 242 N CA -0.001 53.056 53.050 0.012 0.000 0.947 242 N CB -0.373 38.118 38.487 0.007 0.000 1.258 242 N HN 0.626 nan 8.380 nan 0.000 0.508 243 I N -0.768 119.815 120.570 0.022 0.000 6.151 243 I HA -0.413 3.761 4.170 0.008 0.000 0.126 243 I C 0.942 177.075 176.117 0.025 0.000 1.812 243 I CA 0.854 62.167 61.300 0.022 0.000 2.108 243 I CB -1.058 36.950 38.000 0.014 0.000 3.427 243 I HN 0.276 nan 8.210 nan 0.000 0.191 244 R N 0.603 121.122 120.500 0.033 0.000 2.507 244 R HA 0.406 4.751 4.340 0.008 0.000 0.230 244 R C 0.878 177.206 176.300 0.047 0.000 0.897 244 R CA 0.422 56.542 56.100 0.035 0.000 1.006 244 R CB 1.119 31.437 30.300 0.029 0.000 1.341 244 R HN 0.460 nan 8.270 nan 0.000 0.604 245 G N 1.776 110.613 108.800 0.061 0.000 3.402 245 G HA2 -0.194 3.771 3.960 0.008 0.000 0.686 245 G HA3 -0.194 3.771 3.960 0.008 0.000 0.686 245 G C -0.454 174.499 174.900 0.089 0.000 0.983 245 G CA -0.612 44.540 45.100 0.086 0.000 0.821 245 G HN 0.030 nan 8.290 nan 0.000 0.500 246 T N 4.341 118.969 114.554 0.124 0.000 2.761 246 T HA 0.315 4.669 4.350 0.008 0.000 0.296 246 T C 0.971 175.667 174.700 -0.007 0.000 0.934 246 T CA -0.533 61.584 62.100 0.027 0.000 1.091 246 T CB 0.398 69.260 68.868 -0.010 0.000 0.896 246 T HN 0.594 nan 8.240 nan 0.000 0.515 247 N N 2.677 121.333 118.700 -0.074 0.000 2.407 247 N HA 0.009 4.754 4.740 0.008 0.000 0.250 247 N C 1.812 177.270 175.510 -0.087 0.000 1.236 247 N CA -0.140 52.899 53.050 -0.019 0.000 0.879 247 N CB 0.621 39.092 38.487 -0.027 0.000 1.088 247 N HN 0.664 nan 8.380 nan 0.000 0.450 248 I N -0.989 119.682 120.570 0.168 0.000 2.567 248 I HA -0.194 3.981 4.170 0.008 0.000 0.257 248 I C 1.856 178.048 176.117 0.125 0.000 1.184 248 I CA 1.163 62.661 61.300 0.329 0.000 1.451 248 I CB -0.185 37.993 38.000 0.297 0.000 1.089 248 I HN 0.402 nan 8.210 nan 0.000 0.441 249 E N 2.299 122.533 120.200 0.057 0.000 2.097 249 E HA -0.263 4.092 4.350 0.008 0.000 0.196 249 E C 2.037 178.685 176.600 0.079 0.000 1.000 249 E CA 1.917 58.388 56.400 0.118 0.000 0.804 249 E CB -0.184 29.587 29.700 0.118 0.000 0.740 249 E HN 0.567 nan 8.360 nan 0.000 0.454 250 E N -0.486 119.607 120.200 -0.178 0.000 2.110 250 E HA -0.161 4.193 4.350 0.008 0.000 0.193 250 E C 2.192 178.490 176.600 -0.503 0.000 0.988 250 E CA 1.080 57.188 56.400 -0.486 0.000 0.804 250 E CB -0.436 28.654 29.700 -1.017 0.000 0.745 250 E HN 0.455 nan 8.360 nan 0.000 0.458 251 F N 0.855 120.759 119.950 -0.076 0.000 2.206 251 F HA -0.063 4.467 4.527 0.006 0.000 0.298 251 F C 2.453 178.303 175.800 0.084 0.000 1.090 251 F CA 0.410 58.431 58.000 0.034 0.000 1.323 251 F CB -0.362 38.661 39.000 0.039 0.000 1.028 251 F HN -0.085 nan 8.300 nan 0.000 0.492 252 L N -0.458 120.899 121.223 0.223 0.000 2.141 252 L HA -0.178 4.167 4.340 0.008 0.000 0.209 252 L C 2.292 179.275 176.870 0.189 0.000 1.094 252 L CA 1.353 56.307 54.840 0.190 0.000 0.763 252 L CB -0.870 41.302 42.059 0.188 0.000 0.908 252 L HN 0.161 nan 8.230 nan 0.000 0.437 253 T N -0.901 113.704 114.554 0.086 0.000 2.851 253 T HA -0.128 4.227 4.350 0.008 0.000 0.262 253 T C 1.558 176.239 174.700 -0.032 0.000 1.043 253 T CA 0.912 62.931 62.100 -0.134 0.000 1.140 253 T CB -0.248 68.217 68.868 -0.671 0.000 0.872 253 T HN 0.173 nan 8.240 nan 0.000 0.446 254 F N 1.835 121.804 119.950 0.032 0.000 2.163 254 F HA 0.254 4.789 4.527 0.013 0.000 0.297 254 F C 1.675 177.606 175.800 0.218 0.000 1.094 254 F CA 1.066 59.210 58.000 0.240 0.000 1.290 254 F CB -0.719 38.507 39.000 0.376 0.000 1.017 254 F HN 0.377 nan 8.300 nan 0.000 0.483 255 G N -0.145 108.754 108.800 0.165 0.000 2.509 255 G HA2 0.119 4.084 3.960 0.008 0.000 0.259 255 G HA3 0.119 4.084 3.960 0.008 0.000 0.259 255 G C 0.979 175.858 174.900 -0.034 0.000 1.169 255 G CA 0.334 45.461 45.100 0.044 0.000 0.953 255 G HN 1.578 nan 8.290 nan 0.000 0.563 256 G N -2.060 106.578 108.800 -0.271 0.000 2.574 256 G HA2 0.043 4.007 3.960 0.008 0.000 0.286 256 G HA3 0.043 4.007 3.960 0.008 0.000 0.286 256 G C 1.780 176.456 174.900 -0.373 0.000 1.212 256 G CA 2.893 47.528 45.100 -0.775 0.000 0.979 256 G HN 2.678 nan 8.290 nan 0.000 0.557 257 T N -2.286 112.087 114.554 -0.302 0.000 3.055 257 T HA 0.111 4.466 4.350 0.008 0.000 0.265 257 T C 1.632 176.312 174.700 -0.034 0.000 1.111 257 T CA 1.849 63.871 62.100 -0.131 0.000 1.118 257 T CB -0.160 68.654 68.868 -0.090 0.000 0.909 257 T HN 0.465 nan 8.240 nan 0.000 0.501 258 D N 1.254 121.701 120.400 0.079 0.000 2.309 258 D HA 0.041 4.686 4.640 0.008 0.000 0.212 258 D C 1.784 178.100 176.300 0.027 0.000 0.968 258 D CA 0.504 54.574 54.000 0.116 0.000 0.882 258 D CB -0.320 40.757 40.800 0.463 0.000 0.918 258 D HN 0.394 nan 8.370 nan 0.000 0.503 259 L N 0.458 121.697 121.223 0.026 0.000 2.056 259 L HA -0.128 4.217 4.340 0.008 0.000 0.207 259 L C 1.973 178.815 176.870 -0.047 0.000 1.078 259 L CA 0.749 55.591 54.840 0.003 0.000 0.749 259 L CB -0.419 41.633 42.059 -0.012 0.000 0.901 259 L HN 0.074 nan 8.230 nan 0.000 0.433 260 N N 1.006 119.668 118.700 -0.062 0.000 2.192 260 N HA -0.226 4.518 4.740 0.008 0.000 0.188 260 N C 1.848 177.303 175.510 -0.092 0.000 1.013 260 N CA 1.924 54.933 53.050 -0.069 0.000 0.863 260 N CB -0.448 38.000 38.487 -0.064 0.000 0.990 260 N HN 0.575 nan 8.380 nan 0.000 0.430 261 I N -1.350 119.132 120.570 -0.147 0.000 2.614 261 I HA -0.006 4.169 4.170 0.008 0.000 0.258 261 I C 0.381 176.405 176.117 -0.155 0.000 1.189 261 I CA 0.564 61.747 61.300 -0.195 0.000 1.462 261 I CB -0.233 37.546 38.000 -0.368 0.000 1.092 261 I HN -0.133 nan 8.210 nan 0.000 0.442 262 I N 3.717 124.219 120.570 -0.113 0.000 2.452 262 I HA 0.067 4.241 4.170 0.008 0.000 0.287 262 I C 0.959 177.060 176.117 -0.027 0.000 1.079 262 I CA -0.287 60.988 61.300 -0.043 0.000 1.387 262 I CB 0.766 38.764 38.000 -0.004 0.000 1.404 262 I HN 0.259 nan 8.210 nan 0.000 0.522 263 T N 1.353 115.902 114.554 -0.009 0.000 2.898 263 T HA 0.016 4.370 4.350 0.008 0.000 0.301 263 T C 1.160 175.861 174.700 0.003 0.000 1.049 263 T CA -0.591 61.504 62.100 -0.008 0.000 1.095 263 T CB 1.548 70.413 68.868 -0.005 0.000 0.976 263 T HN 0.599 nan 8.240 nan 0.000 0.539 264 S N 1.054 116.750 115.700 -0.007 0.000 2.469 264 S HA -0.021 4.453 4.470 0.008 0.000 0.238 264 S C 2.070 176.672 174.600 0.003 0.000 0.998 264 S CA 0.853 59.047 58.200 -0.010 0.000 0.957 264 S CB -0.994 62.193 63.200 -0.021 0.000 0.764 264 S HN 0.880 nan 8.310 nan 0.000 0.514 265 A N 0.688 123.518 122.820 0.017 0.000 1.903 265 A HA 0.034 4.359 4.320 0.008 0.000 0.213 265 A C 2.063 179.698 177.584 0.085 0.000 1.185 265 A CA 0.890 52.948 52.037 0.035 0.000 0.628 265 A CB -0.480 18.535 19.000 0.024 0.000 0.830 265 A HN 0.645 nan 8.150 nan 0.000 0.446 266 Q N -0.024 119.842 119.800 0.110 0.000 2.079 266 Q HA -0.094 4.250 4.340 0.008 0.000 0.200 266 Q C 2.336 178.415 176.000 0.131 0.000 0.974 266 Q CA 1.662 57.593 55.803 0.212 0.000 0.840 266 Q CB -0.253 28.627 28.738 0.237 0.000 0.898 266 Q HN 0.584 nan 8.270 nan 0.000 0.430 267 S N 1.222 116.963 115.700 0.070 0.000 2.383 267 S HA -0.178 4.297 4.470 0.008 0.000 0.229 267 S C 1.682 176.327 174.600 0.076 0.000 1.030 267 S CA 1.185 59.414 58.200 0.049 0.000 1.002 267 S CB -0.358 62.852 63.200 0.016 0.000 0.829 267 S HN 0.397 nan 8.310 nan 0.000 0.467 268 N N 1.110 119.839 118.700 0.048 0.000 2.188 268 N HA -0.145 4.600 4.740 0.008 0.000 0.184 268 N C 0.976 176.542 175.510 0.094 0.000 1.018 268 N CA 1.306 54.376 53.050 0.034 0.000 0.858 268 N CB -0.206 38.287 38.487 0.009 0.000 0.989 268 N HN 0.221 nan 8.380 nan 0.000 0.426 269 D N 0.814 121.279 120.400 0.109 0.000 2.117 269 D HA -0.052 4.592 4.640 0.008 0.000 0.197 269 D C 2.066 178.402 176.300 0.060 0.000 0.987 269 D CA 0.622 54.685 54.000 0.105 0.000 0.829 269 D CB -0.169 40.742 40.800 0.185 0.000 0.961 269 D HN 0.370 nan 8.370 nan 0.000 0.460 270 I N -0.318 120.292 120.570 0.067 0.000 2.179 270 I HA -0.300 3.874 4.170 0.008 0.000 0.242 270 I C 2.238 178.490 176.117 0.225 0.000 1.088 270 I CA 1.096 62.457 61.300 0.102 0.000 1.357 270 I CB -0.368 37.700 38.000 0.112 0.000 1.051 270 I HN 0.052 nan 8.210 nan 0.000 0.409 271 Y N 1.624 121.959 120.300 0.059 0.000 2.163 271 Y HA -0.275 4.280 4.550 0.007 0.000 0.288 271 Y C 2.772 178.636 175.900 -0.060 0.000 1.136 271 Y CA 2.280 60.268 58.100 -0.188 0.000 1.147 271 Y CB -0.455 37.653 38.460 -0.587 0.000 0.987 271 Y HN 0.024 nan 8.280 nan 0.000 0.509 272 T N 1.102 115.754 114.554 0.164 0.000 2.622 272 T HA -0.229 4.126 4.350 0.008 0.000 0.266 272 T C 1.661 176.323 174.700 -0.063 0.000 1.047 272 T CA 1.786 63.921 62.100 0.058 0.000 1.159 272 T CB -0.434 68.483 68.868 0.082 0.000 0.863 272 T HN 0.469 nan 8.240 nan 0.000 0.422 273 N N 0.891 119.577 118.700 -0.023 0.000 2.166 273 N HA -0.054 4.691 4.740 0.008 0.000 0.186 273 N C 1.831 177.291 175.510 -0.084 0.000 1.019 273 N CA 0.800 53.827 53.050 -0.038 0.000 0.856 273 N CB -0.300 38.178 38.487 -0.015 0.000 0.993 273 N HN 0.182 nan 8.380 nan 0.000 0.426 274 L N 1.255 122.424 121.223 -0.091 0.000 2.056 274 L HA -0.045 4.300 4.340 0.008 0.000 0.207 274 L C 2.174 178.817 176.870 -0.379 0.000 1.078 274 L CA 1.029 55.768 54.840 -0.170 0.000 0.749 274 L CB -0.747 41.291 42.059 -0.034 0.000 0.901 274 L HN 0.050 nan 8.230 nan 0.000 0.433 275 L N -0.177 120.742 121.223 -0.507 0.000 2.012 275 L HA -0.142 4.203 4.340 0.008 0.000 0.210 275 L C 2.522 179.124 176.870 -0.446 0.000 1.073 275 L CA 2.156 56.444 54.840 -0.920 0.000 0.748 275 L CB -1.096 40.304 42.059 -1.098 0.000 0.891 275 L HN 0.272 nan 8.230 nan 0.000 0.431 276 A N -0.800 121.854 122.820 -0.276 0.000 1.908 276 A HA -0.252 4.073 4.320 0.008 0.000 0.218 276 A C 2.022 179.534 177.584 -0.120 0.000 1.181 276 A CA 2.000 53.944 52.037 -0.156 0.000 0.627 276 A CB -0.923 18.021 19.000 -0.092 0.000 0.818 276 A HN 0.565 nan 8.150 nan 0.000 0.445 277 D N -1.212 119.123 120.400 -0.109 0.000 2.123 277 D HA -0.152 4.493 4.640 0.008 0.000 0.196 277 D C 1.647 177.921 176.300 -0.043 0.000 0.992 277 D CA 1.347 55.301 54.000 -0.077 0.000 0.833 277 D CB -0.394 40.387 40.800 -0.031 0.000 0.954 277 D HN 0.543 nan 8.370 nan 0.000 0.455 278 Y N 1.117 121.279 120.300 -0.229 0.000 2.373 278 Y HA 0.003 4.557 4.550 0.008 0.000 0.293 278 Y C 2.223 177.970 175.900 -0.255 0.000 1.129 278 Y CA 0.336 58.286 58.100 -0.251 0.000 1.226 278 Y CB -0.269 38.186 38.460 -0.009 0.000 1.000 278 Y HN -0.011 nan 8.280 nan 0.000 0.549 279 K N -0.063 120.298 120.400 -0.066 0.000 2.116 279 K HA -0.149 4.176 4.320 0.008 0.000 0.203 279 K C 2.095 178.640 176.600 -0.092 0.000 1.052 279 K CA 1.142 57.381 56.287 -0.081 0.000 0.952 279 K CB 0.010 32.453 32.500 -0.096 0.000 0.729 279 K HN 0.013 nan 8.250 nan 0.000 0.446 280 K N 1.848 122.180 120.400 -0.112 0.000 2.057 280 K HA -0.075 4.250 4.320 0.008 0.000 0.207 280 K C 1.737 178.243 176.600 -0.158 0.000 1.049 280 K CA 1.230 57.457 56.287 -0.100 0.000 0.931 280 K CB -0.186 32.267 32.500 -0.079 0.000 0.714 280 K HN 0.042 nan 8.250 nan 0.000 0.440 281 I N 0.668 121.043 120.570 -0.325 0.000 2.286 281 I HA -0.242 3.933 4.170 0.008 0.000 0.248 281 I C 2.317 178.202 176.117 -0.387 0.000 1.115 281 I CA 1.067 62.039 61.300 -0.547 0.000 1.392 281 I CB -0.437 36.937 38.000 -1.043 0.000 1.065 281 I HN 0.322 nan 8.210 nan 0.000 0.418 282 A N 0.907 123.588 122.820 -0.233 0.000 1.883 282 A HA -0.233 4.092 4.320 0.008 0.000 0.217 282 A C 2.460 180.054 177.584 0.017 0.000 1.186 282 A CA 2.364 54.360 52.037 -0.068 0.000 0.624 282 A CB -0.818 18.193 19.000 0.018 0.000 0.822 282 A HN 0.526 nan 8.150 nan 0.000 0.444 283 S N -0.460 115.237 115.700 -0.004 0.000 2.489 283 S HA -0.028 4.447 4.470 0.008 0.000 0.228 283 S C 1.685 176.304 174.600 0.032 0.000 0.995 283 S CA 1.118 59.338 58.200 0.032 0.000 0.934 283 S CB -0.116 63.092 63.200 0.014 0.000 0.771 283 S HN 0.621 nan 8.310 nan 0.000 0.522 284 K N 0.698 121.095 120.400 -0.005 0.000 2.044 284 K HA 0.176 4.501 4.320 0.008 0.000 0.204 284 K C 2.010 178.659 176.600 0.082 0.000 1.049 284 K CA 0.862 57.170 56.287 0.035 0.000 0.945 284 K CB -0.398 32.127 32.500 0.042 0.000 0.724 284 K HN 0.237 nan 8.250 nan 0.000 0.440 285 L N 1.424 122.679 121.223 0.053 0.000 2.127 285 L HA -0.144 4.201 4.340 0.008 0.000 0.211 285 L C 1.809 178.769 176.870 0.150 0.000 1.089 285 L CA 1.751 56.652 54.840 0.102 0.000 0.757 285 L CB -0.429 41.566 42.059 -0.106 0.000 0.899 285 L HN -0.004 nan 8.230 nan 0.000 0.434 286 S N -0.469 115.370 115.700 0.232 0.000 2.419 286 S HA -0.135 4.340 4.470 0.008 0.000 0.233 286 S C 1.615 176.304 174.600 0.147 0.000 1.016 286 S CA 1.262 59.643 58.200 0.301 0.000 0.974 286 S CB -0.265 63.071 63.200 0.225 0.000 0.786 286 S HN 0.545 nan 8.310 nan 0.000 0.492 287 K N 1.007 121.457 120.400 0.084 0.000 2.404 287 K HA 0.190 4.514 4.320 0.008 0.000 0.194 287 K C -0.295 176.296 176.600 -0.014 0.000 1.023 287 K CA 0.003 56.309 56.287 0.032 0.000 1.094 287 K CB 0.353 32.865 32.500 0.020 0.000 0.841 287 K HN 0.118 nan 8.250 nan 0.000 0.523 288 V N 2.710 122.597 119.914 -0.045 0.000 2.479 288 V HA 0.000 4.125 4.120 0.008 0.000 0.281 288 V C 0.068 176.075 176.094 -0.146 0.000 1.031 288 V CA -0.072 62.113 62.300 -0.192 0.000 1.038 288 V CB 0.742 32.290 31.823 -0.458 0.000 0.981 288 V HN 0.187 nan 8.190 nan 0.000 0.478 289 Q N 4.912 124.630 119.800 -0.136 0.000 2.282 289 Q HA 0.578 4.923 4.340 0.008 0.000 0.260 289 Q C -0.790 175.154 176.000 -0.094 0.000 0.964 289 Q CA -0.534 55.223 55.803 -0.076 0.000 0.880 289 Q CB 1.950 30.663 28.738 -0.042 0.000 1.286 289 Q HN 0.688 nan 8.270 nan 0.000 0.445 290 V N 1.501 121.389 119.914 -0.044 0.000 2.547 290 V HA 0.606 4.730 4.120 0.008 0.000 0.299 290 V C 0.491 176.595 176.094 0.016 0.000 1.040 290 V CA 0.161 62.455 62.300 -0.009 0.000 0.913 290 V CB 1.539 33.390 31.823 0.047 0.000 0.992 290 V HN 0.906 nan 8.190 nan 0.000 0.449 291 S N 2.242 117.958 115.700 0.027 0.000 2.603 291 S HA 0.173 4.648 4.470 0.008 0.000 0.220 291 S C 0.473 175.095 174.600 0.038 0.000 0.967 291 S CA 0.558 58.774 58.200 0.027 0.000 0.920 291 S CB -0.949 62.267 63.200 0.026 0.000 0.773 291 S HN 1.024 nan 8.310 nan 0.000 0.529 292 N N 0.570 119.302 118.700 0.053 0.000 2.554 292 N HA 0.241 4.985 4.740 0.008 0.000 0.271 292 N C -2.742 172.812 175.510 0.075 0.000 1.081 292 N CA -1.327 51.757 53.050 0.058 0.000 0.994 292 N CB 1.600 40.123 38.487 0.060 0.000 1.641 292 N HN -0.220 nan 8.380 nan 0.000 0.511 293 P HA -0.140 nan 4.420 nan 0.000 0.224 293 P C 1.218 178.571 177.300 0.088 0.000 1.142 293 P CA 0.527 63.672 63.100 0.075 0.000 0.778 293 P CB 0.372 32.107 31.700 0.057 0.000 0.764 294 L N -0.930 120.344 121.223 0.086 0.000 2.191 294 L HA -0.102 4.243 4.340 0.008 0.000 0.212 294 L C 2.359 179.308 176.870 0.131 0.000 1.103 294 L CA 1.376 56.269 54.840 0.089 0.000 0.769 294 L CB -1.685 40.422 42.059 0.079 0.000 0.908 294 L HN 0.008 nan 8.230 nan 0.000 0.438 295 L N -1.314 120.011 121.223 0.171 0.000 2.554 295 L HA -0.010 4.335 4.340 0.008 0.000 0.226 295 L C 1.879 178.942 176.870 0.322 0.000 1.137 295 L CA 1.052 56.056 54.840 0.273 0.000 0.863 295 L CB -0.798 41.426 42.059 0.274 0.000 0.985 295 L HN 0.314 nan 8.230 nan 0.000 0.451 296 N N 0.190 119.024 118.700 0.222 0.000 2.104 296 N HA -0.150 4.595 4.740 0.008 0.000 0.190 296 N C -1.044 174.593 175.510 0.212 0.000 1.024 296 N CA 1.311 54.493 53.050 0.221 0.000 0.853 296 N CB -0.749 37.829 38.487 0.151 0.000 1.008 296 N HN 0.310 nan 8.380 nan 0.000 0.424 297 P HA -0.142 nan 4.420 nan 0.000 0.223 297 P C 0.470 177.759 177.300 -0.018 0.000 1.144 297 P CA 0.923 64.043 63.100 0.034 0.000 0.783 297 P CB -0.002 31.677 31.700 -0.035 0.000 0.771 298 Y N 0.324 120.654 120.300 0.051 0.000 2.314 298 Y HA -0.082 4.472 4.550 0.008 0.000 0.293 298 Y C 2.018 177.930 175.900 0.020 0.000 1.129 298 Y CA 1.290 59.349 58.100 -0.068 0.000 1.201 298 Y CB -0.345 38.075 38.460 -0.068 0.000 0.999 298 Y HN -0.096 nan 8.280 nan 0.000 0.541 299 K N -0.299 120.383 120.400 0.469 0.000 2.057 299 K HA -0.162 4.162 4.320 0.008 0.000 0.206 299 K C 1.481 178.250 176.600 0.282 0.000 1.050 299 K CA 1.543 58.136 56.287 0.510 0.000 0.935 299 K CB -0.170 32.596 32.500 0.445 0.000 0.715 299 K HN 0.202 nan 8.250 nan 0.000 0.439 300 D N 0.651 121.161 120.400 0.183 0.000 2.182 300 D HA -0.129 4.516 4.640 0.008 0.000 0.201 300 D C 1.857 178.168 176.300 0.018 0.000 0.986 300 D CA 0.784 54.855 54.000 0.118 0.000 0.847 300 D CB -0.196 40.649 40.800 0.075 0.000 0.942 300 D HN -0.070 nan 8.370 nan 0.000 0.467 301 V N 0.350 120.179 119.914 -0.142 0.000 2.427 301 V HA -0.213 3.912 4.120 0.008 0.000 0.248 301 V C 1.885 177.830 176.094 -0.248 0.000 1.051 301 V CA 1.245 63.358 62.300 -0.312 0.000 1.048 301 V CB -0.441 31.003 31.823 -0.631 0.000 0.666 301 V HN 0.091 nan 8.190 nan 0.000 0.456 302 F N 0.120 120.146 119.950 0.126 0.000 2.416 302 F HA 0.040 4.571 4.527 0.008 0.000 0.296 302 F C 2.343 178.257 175.800 0.189 0.000 1.099 302 F CA 0.984 59.112 58.000 0.214 0.000 1.427 302 F CB -0.462 38.785 39.000 0.412 0.000 1.079 302 F HN 0.213 nan 8.300 nan 0.000 0.536 303 E N 0.686 121.042 120.200 0.259 0.000 2.047 303 E HA -0.159 4.196 4.350 0.008 0.000 0.191 303 E C 2.367 179.089 176.600 0.203 0.000 0.987 303 E CA 1.088 57.622 56.400 0.225 0.000 0.799 303 E CB -0.102 29.768 29.700 0.284 0.000 0.752 303 E HN 0.254 nan 8.360 nan 0.000 0.449 304 A N 1.835 124.735 122.820 0.134 0.000 1.855 304 A HA -0.205 4.120 4.320 0.008 0.000 0.215 304 A C 2.170 179.797 177.584 0.072 0.000 1.191 304 A CA 1.775 53.868 52.037 0.093 0.000 0.613 304 A CB -0.575 18.450 19.000 0.041 0.000 0.829 304 A HN 0.245 nan 8.150 nan 0.000 0.442 305 K N -1.392 119.002 120.400 -0.010 0.000 2.032 305 K HA -0.187 4.138 4.320 0.008 0.000 0.209 305 K C 1.274 177.765 176.600 -0.182 0.000 1.048 305 K CA 1.927 58.117 56.287 -0.162 0.000 0.927 305 K CB -0.324 31.909 32.500 -0.445 0.000 0.712 305 K HN 0.592 nan 8.250 nan 0.000 0.441 306 Y N 0.009 120.339 120.300 0.050 0.000 2.461 306 Y HA 0.210 4.764 4.550 0.008 0.000 0.277 306 Y C 0.888 176.893 175.900 0.175 0.000 1.182 306 Y CA 0.134 58.204 58.100 -0.050 0.000 1.276 306 Y CB 0.674 38.952 38.460 -0.303 0.000 1.087 306 Y HN 0.336 nan 8.280 nan 0.000 0.519 307 G N 1.602 110.575 108.800 0.287 0.000 2.350 307 G HA2 -0.275 3.690 3.960 0.008 0.000 0.298 307 G HA3 -0.275 3.690 3.960 0.008 0.000 0.298 307 G C -0.415 174.653 174.900 0.279 0.000 1.037 307 G CA -0.019 45.250 45.100 0.283 0.000 1.074 307 G HN 0.322 nan 8.290 nan 0.000 0.511 308 L N -0.333 121.049 121.223 0.265 0.000 2.334 308 L HA 0.692 5.037 4.340 0.008 0.000 0.270 308 L C -0.217 176.813 176.870 0.267 0.000 1.018 308 L CA -1.197 53.807 54.840 0.274 0.000 0.811 308 L CB 1.448 43.697 42.059 0.315 0.000 1.271 308 L HN 0.017 nan 8.230 nan 0.000 0.443 309 D N 0.911 121.452 120.400 0.235 0.000 2.342 309 D HA 0.318 4.963 4.640 0.008 0.000 0.243 309 D C -0.832 175.530 176.300 0.104 0.000 1.019 309 D CA -0.462 53.633 54.000 0.159 0.000 0.864 309 D CB 2.782 43.645 40.800 0.105 0.000 1.315 309 D HN 0.281 nan 8.370 nan 0.000 0.468 310 K N 1.880 122.270 120.400 -0.017 0.000 2.265 310 K HA 0.212 4.536 4.320 0.008 0.000 0.267 310 K C -0.547 175.972 176.600 -0.135 0.000 0.994 310 K CA -0.668 55.462 56.287 -0.261 0.000 0.860 310 K CB 0.989 33.240 32.500 -0.415 0.000 1.099 310 K HN 0.408 nan 8.250 nan 0.000 0.448 311 D N 2.986 123.313 120.400 -0.121 0.000 2.414 311 D HA 0.066 4.711 4.640 0.008 0.000 0.251 311 D C 0.959 177.220 176.300 -0.065 0.000 1.252 311 D CA -0.267 53.696 54.000 -0.062 0.000 0.999 311 D CB 0.547 41.325 40.800 -0.037 0.000 1.093 311 D HN 0.388 nan 8.370 nan 0.000 0.515 312 A N -0.378 122.420 122.820 -0.036 0.000 2.131 312 A HA -0.104 4.221 4.320 0.008 0.000 0.220 312 A C 1.962 179.527 177.584 -0.033 0.000 1.158 312 A CA 1.376 53.395 52.037 -0.029 0.000 0.665 312 A CB -0.727 18.264 19.000 -0.015 0.000 0.795 312 A HN 0.436 nan 8.150 nan 0.000 0.460 313 S N -1.962 113.714 115.700 -0.039 0.000 2.575 313 S HA 0.368 4.843 4.470 0.008 0.000 0.215 313 S C 1.358 175.927 174.600 -0.051 0.000 0.966 313 S CA 0.719 58.898 58.200 -0.034 0.000 0.911 313 S CB 0.222 63.408 63.200 -0.023 0.000 0.780 313 S HN 1.579 nan 8.310 nan 0.000 0.514 314 G N 1.490 110.234 108.800 -0.093 0.000 2.141 314 G HA2 -0.184 3.781 3.960 0.008 0.000 0.242 314 G HA3 -0.184 3.781 3.960 0.008 0.000 0.242 314 G C -0.069 174.702 174.900 -0.215 0.000 0.982 314 G CA -0.395 44.616 45.100 -0.148 0.000 0.662 314 G HN 0.390 nan 8.290 nan 0.000 0.527 315 I N 0.629 121.101 120.570 -0.163 0.000 2.440 315 I HA 0.462 4.637 4.170 0.008 0.000 0.294 315 I C 0.428 176.448 176.117 -0.162 0.000 0.995 315 I CA -1.466 59.774 61.300 -0.100 0.000 1.306 315 I CB 0.644 38.634 38.000 -0.017 0.000 1.407 315 I HN 0.034 nan 8.210 nan 0.000 0.501 316 Y N 3.448 123.779 120.300 0.051 0.000 2.334 316 Y HA 0.431 4.986 4.550 0.008 0.000 0.328 316 Y C 0.777 176.703 175.900 0.042 0.000 1.130 316 Y CA -0.173 57.963 58.100 0.061 0.000 1.163 316 Y CB 1.550 40.059 38.460 0.082 0.000 1.207 316 Y HN 0.606 nan 8.280 nan 0.000 0.471 317 S N 0.239 116.062 115.700 0.204 0.000 2.564 317 S HA 0.651 5.126 4.470 0.008 0.000 0.274 317 S C -1.420 173.261 174.600 0.135 0.000 1.124 317 S CA -1.056 57.218 58.200 0.123 0.000 0.869 317 S CB 1.078 64.322 63.200 0.074 0.000 1.105 317 S HN 0.334 nan 8.310 nan 0.000 0.472 318 V N 3.238 123.208 119.914 0.093 0.000 2.521 318 V HA 0.254 4.379 4.120 0.008 0.000 0.286 318 V C 0.599 176.762 176.094 0.116 0.000 1.034 318 V CA -0.483 61.886 62.300 0.115 0.000 1.045 318 V CB 0.544 32.386 31.823 0.033 0.000 0.974 318 V HN 0.937 nan 8.190 nan 0.000 0.480 319 N N 5.685 124.486 118.700 0.168 0.000 2.439 319 N HA 0.099 4.844 4.740 0.008 0.000 0.243 319 N C 1.040 176.664 175.510 0.190 0.000 1.088 319 N CA -0.444 52.698 53.050 0.154 0.000 0.940 319 N CB 0.849 39.432 38.487 0.159 0.000 1.180 319 N HN 0.513 nan 8.380 nan 0.000 0.505 320 I N 2.826 123.485 120.570 0.148 0.000 2.236 320 I HA -0.319 3.856 4.170 0.008 0.000 0.249 320 I C 2.141 178.412 176.117 0.256 0.000 1.102 320 I CA 1.068 62.481 61.300 0.189 0.000 1.365 320 I CB -1.033 37.044 38.000 0.128 0.000 1.051 320 I HN 0.680 nan 8.210 nan 0.000 0.420 321 N N 1.178 119.989 118.700 0.185 0.000 2.084 321 N HA -0.197 4.547 4.740 0.008 0.000 0.190 321 N C 1.832 177.453 175.510 0.184 0.000 1.030 321 N CA 1.287 54.436 53.050 0.164 0.000 0.849 321 N CB 0.139 38.696 38.487 0.116 0.000 1.012 321 N HN 0.398 nan 8.380 nan 0.000 0.423 322 K N -0.054 120.463 120.400 0.194 0.000 2.057 322 K HA -0.161 4.163 4.320 0.008 0.000 0.207 322 K C 1.963 178.708 176.600 0.242 0.000 1.049 322 K CA 1.153 57.556 56.287 0.194 0.000 0.931 322 K CB -0.343 32.276 32.500 0.199 0.000 0.714 322 K HN 0.163 nan 8.250 nan 0.000 0.440 323 F N 2.910 122.962 119.950 0.170 0.000 2.095 323 F HA -0.253 4.279 4.527 0.008 0.000 0.298 323 F C 1.722 177.643 175.800 0.202 0.000 1.104 323 F CA 1.564 59.679 58.000 0.192 0.000 1.232 323 F CB -0.280 38.793 39.000 0.121 0.000 0.987 323 F HN 0.035 nan 8.300 nan 0.000 0.475 324 N N 0.735 119.576 118.700 0.235 0.000 2.205 324 N HA -0.179 4.566 4.740 0.008 0.000 0.186 324 N C 1.451 177.024 175.510 0.105 0.000 1.015 324 N CA 1.555 54.714 53.050 0.182 0.000 0.862 324 N CB -0.634 37.987 38.487 0.224 0.000 0.986 324 N HN 0.404 nan 8.380 nan 0.000 0.429 325 D N 0.718 121.170 120.400 0.086 0.000 2.103 325 D HA 0.005 4.649 4.640 0.008 0.000 0.199 325 D C 2.160 178.465 176.300 0.009 0.000 0.978 325 D CA 0.415 54.447 54.000 0.054 0.000 0.829 325 D CB -0.185 40.652 40.800 0.062 0.000 0.981 325 D HN 0.255 nan 8.370 nan 0.000 0.464 326 I N 0.327 120.891 120.570 -0.010 0.000 2.163 326 I HA -0.277 3.897 4.170 0.008 0.000 0.243 326 I C 2.304 178.324 176.117 -0.163 0.000 1.085 326 I CA 0.792 62.047 61.300 -0.075 0.000 1.347 326 I CB -0.272 37.735 38.000 0.012 0.000 1.044 326 I HN -0.093 nan 8.210 nan 0.000 0.408 327 F N 1.924 121.654 119.950 -0.366 0.000 2.069 327 F HA -0.308 4.224 4.527 0.008 0.000 0.298 327 F C 2.650 178.413 175.800 -0.063 0.000 1.113 327 F CA 2.082 59.914 58.000 -0.280 0.000 1.214 327 F CB -0.294 38.513 39.000 -0.321 0.000 0.978 327 F HN -0.128 nan 8.300 nan 0.000 0.474 328 K N 0.560 121.027 120.400 0.113 0.000 2.032 328 K HA -0.289 4.036 4.320 0.008 0.000 0.209 328 K C 2.342 178.878 176.600 -0.107 0.000 1.048 328 K CA 1.917 58.228 56.287 0.039 0.000 0.927 328 K CB -0.343 32.189 32.500 0.054 0.000 0.712 328 K HN 0.284 nan 8.250 nan 0.000 0.441 329 K N 0.855 121.172 120.400 -0.139 0.000 2.032 329 K HA -0.152 4.173 4.320 0.008 0.000 0.209 329 K C 2.212 178.668 176.600 -0.240 0.000 1.048 329 K CA 1.473 57.642 56.287 -0.197 0.000 0.927 329 K CB -0.173 32.252 32.500 -0.125 0.000 0.712 329 K HN 0.165 nan 8.250 nan 0.000 0.441 330 L N -0.136 120.886 121.223 -0.336 0.000 2.043 330 L HA -0.223 4.122 4.340 0.008 0.000 0.212 330 L C 1.674 178.247 176.870 -0.496 0.000 1.075 330 L CA 1.485 56.033 54.840 -0.487 0.000 0.752 330 L CB -0.310 41.204 42.059 -0.908 0.000 0.891 330 L HN 0.308 nan 8.230 nan 0.000 0.432 331 Y N -1.450 118.699 120.300 -0.251 0.000 2.468 331 Y HA 0.023 4.577 4.550 0.007 0.000 0.268 331 Y C 2.447 178.253 175.900 -0.156 0.000 1.177 331 Y CA 0.295 58.287 58.100 -0.181 0.000 1.265 331 Y CB -0.257 38.010 38.460 -0.323 0.000 1.103 331 Y HN 0.172 nan 8.280 nan 0.000 0.522 332 S N -1.038 114.543 115.700 -0.197 0.000 2.522 332 S HA 0.001 4.475 4.470 0.008 0.000 0.227 332 S C 0.086 174.443 174.600 -0.405 0.000 0.986 332 S CA 0.070 58.072 58.200 -0.329 0.000 0.929 332 S CB -0.637 62.265 63.200 -0.497 0.000 0.769 332 S HN 0.122 nan 8.310 nan 0.000 0.529 333 F N 3.369 123.291 119.950 -0.046 0.000 2.391 333 F HA 0.560 5.091 4.527 0.007 0.000 0.359 333 F C 0.862 176.624 175.800 -0.063 0.000 1.122 333 F CA -0.506 57.455 58.000 -0.064 0.000 1.120 333 F CB 1.187 40.119 39.000 -0.114 0.000 1.142 333 F HN 0.110 nan 8.300 nan 0.000 0.483 334 T N -1.325 113.285 114.554 0.094 0.000 2.896 334 T HA 0.322 4.676 4.350 0.008 0.000 0.297 334 T C 0.560 175.252 174.700 -0.013 0.000 1.108 334 T CA -0.804 61.307 62.100 0.019 0.000 1.004 334 T CB 2.022 70.898 68.868 0.014 0.000 1.159 334 T HN 0.611 nan 8.240 nan 0.000 0.499 335 E N 0.175 120.338 120.200 -0.062 0.000 2.028 335 E HA -0.060 4.295 4.350 0.008 0.000 0.191 335 E C 1.480 177.976 176.600 -0.173 0.000 0.988 335 E CA 0.822 57.191 56.400 -0.052 0.000 0.799 335 E CB -0.167 29.621 29.700 0.146 0.000 0.755 335 E HN 0.646 nan 8.360 nan 0.000 0.447 336 F N 2.109 121.728 119.950 -0.553 0.000 2.043 336 F HA -0.295 4.236 4.527 0.006 0.000 0.297 336 F C 2.097 177.781 175.800 -0.193 0.000 1.121 336 F CA 2.517 60.242 58.000 -0.460 0.000 1.199 336 F CB -0.493 38.181 39.000 -0.543 0.000 0.968 336 F HN 0.135 nan 8.300 nan 0.000 0.478 337 D N -0.109 120.348 120.400 0.094 0.000 2.149 337 D HA -0.218 4.427 4.640 0.008 0.000 0.198 337 D C 2.151 178.453 176.300 0.003 0.000 0.990 337 D CA 1.709 55.746 54.000 0.063 0.000 0.839 337 D CB -0.337 40.506 40.800 0.071 0.000 0.948 337 D HN 0.432 nan 8.370 nan 0.000 0.460 338 L N -0.173 121.064 121.223 0.023 0.000 2.217 338 L HA 0.005 4.350 4.340 0.008 0.000 0.211 338 L C 2.584 179.532 176.870 0.129 0.000 1.107 338 L CA 0.769 55.683 54.840 0.123 0.000 0.783 338 L CB -0.438 41.699 42.059 0.130 0.000 0.919 338 L HN 0.124 nan 8.230 nan 0.000 0.442 339 A N -0.229 122.552 122.820 -0.065 0.000 1.908 339 A HA -0.213 4.111 4.320 0.008 0.000 0.218 339 A C 2.355 179.880 177.584 -0.098 0.000 1.181 339 A CA 2.395 54.350 52.037 -0.137 0.000 0.627 339 A CB -0.872 17.937 19.000 -0.319 0.000 0.818 339 A HN 0.359 nan 8.150 nan 0.000 0.445 340 T N 0.342 114.815 114.554 -0.135 0.000 2.746 340 T HA -0.116 4.239 4.350 0.008 0.000 0.267 340 T C 1.887 176.583 174.700 -0.007 0.000 1.039 340 T CA 1.527 63.586 62.100 -0.070 0.000 1.142 340 T CB -0.162 68.661 68.868 -0.075 0.000 0.866 340 T HN 0.435 nan 8.240 nan 0.000 0.444 341 K N 0.746 121.149 120.400 0.005 0.000 2.147 341 K HA 0.021 4.345 4.320 0.008 0.000 0.205 341 K C 1.646 178.154 176.600 -0.155 0.000 1.049 341 K CA 1.108 57.354 56.287 -0.069 0.000 0.936 341 K CB -0.529 31.924 32.500 -0.079 0.000 0.722 341 K HN 0.415 nan 8.250 nan 0.000 0.446 342 F N 1.148 121.060 119.950 -0.064 0.000 2.765 342 F HA 0.050 4.582 4.527 0.009 0.000 0.302 342 F C 0.111 175.880 175.800 -0.053 0.000 1.111 342 F CA -0.046 57.915 58.000 -0.065 0.000 1.359 342 F CB -0.063 38.887 39.000 -0.084 0.000 1.097 342 F HN 0.023 nan 8.300 nan 0.000 0.577 343 Q N -0.098 119.765 119.800 0.106 0.000 2.463 343 Q HA -0.159 4.185 4.340 0.008 0.000 0.299 343 Q C -1.001 175.016 176.000 0.028 0.000 1.353 343 Q CA 0.052 55.960 55.803 0.174 0.000 0.828 343 Q CB -1.828 27.022 28.738 0.188 0.000 1.157 343 Q HN 0.146 nan 8.270 nan 0.000 0.436 344 V N 0.360 120.105 119.914 -0.282 0.000 2.715 344 V HA 0.426 4.550 4.120 0.008 0.000 0.310 344 V C 0.112 175.567 176.094 -1.064 0.000 1.054 344 V CA -0.904 61.064 62.300 -0.554 0.000 0.928 344 V CB 2.054 33.740 31.823 -0.228 0.000 1.007 344 V HN 0.124 nan 8.190 nan 0.000 0.437 345 K N 2.930 122.633 120.400 -1.161 0.000 2.310 345 K HA 0.328 4.653 4.320 0.008 0.000 0.290 345 K C -0.490 175.951 176.600 -0.265 0.000 1.077 345 K CA 0.143 55.882 56.287 -0.913 0.000 0.922 345 K CB 0.121 32.103 32.500 -0.864 0.000 1.057 345 K HN 0.804 nan 8.250 nan 0.000 0.479 346 C N 3.531 122.653 119.300 -0.297 0.000 2.352 346 C HA 0.844 5.309 4.460 0.008 0.000 0.387 346 C C 0.285 175.061 174.990 -0.358 0.000 1.294 346 C CA -0.426 58.443 59.018 -0.248 0.000 2.137 346 C CB 0.437 28.009 27.740 -0.280 0.000 2.146 346 C HN 0.951 nan 8.230 nan 0.000 0.559 347 A N 1.347 123.944 122.820 -0.371 0.000 2.271 347 A HA 0.415 4.740 4.320 0.008 0.000 0.288 347 A C 0.810 178.492 177.584 0.164 0.000 1.094 347 A CA 0.084 51.867 52.037 -0.423 0.000 0.828 347 A CB 0.303 19.050 19.000 -0.421 0.000 1.091 347 A HN 1.034 nan 8.150 nan 0.000 0.493 348 Q N 0.341 120.225 119.800 0.141 0.000 1.858 348 Q HA -0.115 4.230 4.340 0.008 0.000 0.240 348 Q C 1.155 177.353 176.000 0.329 0.000 1.014 348 Q CA 2.738 58.687 55.803 0.243 0.000 0.884 348 Q CB -0.480 28.363 28.738 0.175 0.000 0.957 348 Q HN 0.916 nan 8.270 nan 0.000 0.419 349 T N -2.570 112.048 114.554 0.107 0.000 2.768 349 T HA 0.268 4.623 4.350 0.008 0.000 0.268 349 T C 0.386 174.625 174.700 -0.768 0.000 0.969 349 T CA -0.199 61.880 62.100 -0.035 0.000 1.008 349 T CB 0.105 68.992 68.868 0.032 0.000 1.371 349 T HN 0.377 nan 8.240 nan 0.000 0.587 350 Y N 2.252 121.982 120.300 -0.949 0.000 2.117 350 Y HA 0.232 4.790 4.550 0.012 0.000 0.277 350 Y C 1.241 176.885 175.900 -0.426 0.000 1.104 350 Y CA 1.110 58.621 58.100 -0.981 0.000 1.089 350 Y CB -0.387 37.843 38.460 -0.382 0.000 0.999 350 Y HN 0.526 nan 8.280 nan 0.000 0.480 351 I N 1.106 121.507 120.570 -0.281 0.000 2.880 351 I HA 0.368 4.542 4.170 0.008 0.000 0.296 351 I C 0.201 176.103 176.117 -0.358 0.000 1.220 351 I CA 0.888 62.000 61.300 -0.313 0.000 1.435 351 I CB -0.804 37.182 38.000 -0.024 0.000 1.339 351 I HN 0.533 nan 8.210 nan 0.000 0.583 352 G N 5.966 114.473 108.800 -0.488 0.000 1.980 352 G HA2 0.089 4.054 3.960 0.008 0.000 0.198 352 G HA3 0.089 4.054 3.960 0.008 0.000 0.198 352 G C -1.039 173.219 174.900 -1.070 0.000 1.587 352 G CA -0.911 43.776 45.100 -0.688 0.000 0.975 352 G HN 0.739 nan 8.290 nan 0.000 0.682 353 Q N 1.513 120.894 119.800 -0.699 0.000 2.297 353 Q HA 0.431 4.776 4.340 0.008 0.000 0.267 353 Q C -0.645 174.982 176.000 -0.621 0.000 1.006 353 Q CA 0.285 55.775 55.803 -0.522 0.000 0.896 353 Q CB 1.014 29.607 28.738 -0.243 0.000 1.186 353 Q HN 0.583 nan 8.270 nan 0.000 0.392 354 Y N 0.333 120.545 120.300 -0.146 0.000 2.630 354 Y HA 0.407 4.965 4.550 0.014 0.000 0.337 354 Y C 0.144 175.998 175.900 -0.077 0.000 1.051 354 Y CA -1.414 56.626 58.100 -0.100 0.000 1.121 354 Y CB 1.028 39.395 38.460 -0.155 0.000 1.299 354 Y HN 0.328 nan 8.280 nan 0.000 0.498 355 K N 0.697 121.182 120.400 0.141 0.000 2.211 355 K HA 0.371 4.696 4.320 0.008 0.000 0.275 355 K C -1.974 174.496 176.600 -0.216 0.000 1.024 355 K CA -0.369 55.899 56.287 -0.032 0.000 0.887 355 K CB -0.007 32.475 32.500 -0.030 0.000 1.084 355 K HN 0.476 nan 8.250 nan 0.000 0.463 356 Y N 3.831 123.857 120.300 -0.456 0.000 2.299 356 Y HA 0.413 4.963 4.550 0.000 0.000 0.326 356 Y C -0.242 175.225 175.900 -0.721 0.000 1.164 356 Y CA 0.064 57.795 58.100 -0.615 0.000 1.234 356 Y CB 0.750 38.340 38.460 -1.450 0.000 1.219 356 Y HN 0.445 nan 8.280 nan 0.000 0.497 357 F N 0.756 120.677 119.950 -0.049 0.000 2.620 357 F HA 0.437 4.973 4.527 0.014 0.000 0.320 357 F C -0.304 175.522 175.800 0.044 0.000 1.069 357 F CA -1.451 56.550 58.000 0.002 0.000 0.953 357 F CB 1.758 40.711 39.000 -0.079 0.000 1.322 357 F HN 0.176 nan 8.300 nan 0.000 0.479 358 K N 2.464 122.950 120.400 0.144 0.000 2.227 358 K HA 0.533 4.858 4.320 0.008 0.000 0.280 358 K C -1.156 175.355 176.600 -0.149 0.000 1.041 358 K CA -0.355 55.766 56.287 -0.276 0.000 0.905 358 K CB 0.572 32.877 32.500 -0.326 0.000 1.068 358 K HN 0.601 nan 8.250 nan 0.000 0.470 359 L N 3.735 124.836 121.223 -0.203 0.000 2.397 359 L HA 0.146 4.490 4.340 0.008 0.000 0.271 359 L C 0.652 177.457 176.870 -0.108 0.000 1.148 359 L CA -0.586 54.184 54.840 -0.117 0.000 0.825 359 L CB 1.227 43.239 42.059 -0.080 0.000 1.117 359 L HN 0.801 nan 8.230 nan 0.000 0.456 360 S N 1.744 117.404 115.700 -0.066 0.000 2.576 360 S HA -0.032 4.443 4.470 0.008 0.000 0.272 360 S C 0.469 175.054 174.600 -0.025 0.000 1.352 360 S CA -0.775 57.400 58.200 -0.041 0.000 1.021 360 S CB 0.292 63.477 63.200 -0.026 0.000 0.887 360 S HN 0.690 nan 8.310 nan 0.000 0.542 361 N N 0.970 119.660 118.700 -0.017 0.000 2.090 361 N HA -0.097 4.648 4.740 0.008 0.000 0.287 361 N C 0.738 176.248 175.510 -0.000 0.000 1.383 361 N CA 0.242 53.287 53.050 -0.008 0.000 0.899 361 N CB -0.440 38.053 38.487 0.009 0.000 1.251 361 N HN 0.668 nan 8.380 nan 0.000 0.492 362 L N 3.443 124.637 121.223 -0.049 0.000 2.362 362 L HA -0.120 4.225 4.340 0.008 0.000 0.219 362 L C 1.842 178.718 176.870 0.011 0.000 1.134 362 L CA 0.658 55.440 54.840 -0.097 0.000 0.807 362 L CB 0.004 41.913 42.059 -0.251 0.000 0.927 362 L HN 0.554 nan 8.230 nan 0.000 0.447 363 L N -0.766 120.468 121.223 0.018 0.000 2.591 363 L HA 0.030 4.374 4.340 0.008 0.000 0.228 363 L C 0.877 177.776 176.870 0.047 0.000 1.133 363 L CA -0.114 54.748 54.840 0.037 0.000 0.880 363 L CB -0.340 41.732 42.059 0.020 0.000 1.033 363 L HN 0.224 nan 8.230 nan 0.000 0.450 364 N N 0.961 119.695 118.700 0.055 0.000 2.415 364 N HA -0.032 4.713 4.740 0.008 0.000 0.246 364 N C 0.317 175.870 175.510 0.072 0.000 1.078 364 N CA 0.062 53.145 53.050 0.054 0.000 0.942 364 N CB 0.991 39.508 38.487 0.051 0.000 1.140 364 N HN 0.035 nan 8.380 nan 0.000 0.501 365 D N 1.634 122.063 120.400 0.049 0.000 2.350 365 D HA -0.061 4.584 4.640 0.008 0.000 0.216 365 D C 0.934 177.256 176.300 0.037 0.000 0.968 365 D CA 0.846 54.868 54.000 0.038 0.000 0.894 365 D CB 0.347 41.155 40.800 0.014 0.000 0.909 365 D HN 0.444 nan 8.370 nan 0.000 0.520 366 S N -0.241 115.485 115.700 0.044 0.000 2.489 366 S HA 0.063 4.537 4.470 0.008 0.000 0.228 366 S C 1.983 176.624 174.600 0.068 0.000 0.995 366 S CA 0.256 58.481 58.200 0.042 0.000 0.934 366 S CB 0.420 63.639 63.200 0.032 0.000 0.771 366 S HN 0.302 nan 8.310 nan 0.000 0.522 367 I N -1.811 118.822 120.570 0.106 0.000 2.947 367 I HA 0.198 4.373 4.170 0.008 0.000 0.263 367 I C 0.003 176.293 176.117 0.288 0.000 1.130 367 I CA 0.433 61.843 61.300 0.182 0.000 1.448 367 I CB 0.302 38.412 38.000 0.183 0.000 1.222 367 I HN 0.154 nan 8.210 nan 0.000 0.453 368 Y N 3.309 123.628 120.300 0.032 0.000 2.354 368 Y HA 0.378 4.934 4.550 0.009 0.000 0.330 368 Y C -0.786 175.065 175.900 -0.081 0.000 1.011 368 Y CA -1.418 56.621 58.100 -0.103 0.000 1.099 368 Y CB 0.813 39.121 38.460 -0.254 0.000 1.179 368 Y HN 0.116 nan 8.280 nan 0.000 0.442 369 N N 4.526 123.005 118.700 -0.368 0.000 2.457 369 N HA 0.327 5.071 4.740 0.008 0.000 0.290 369 N C 0.292 175.574 175.510 -0.380 0.000 1.232 369 N CA -0.677 52.223 53.050 -0.250 0.000 0.852 369 N CB 1.089 39.497 38.487 -0.133 0.000 1.313 369 N HN 0.672 nan 8.380 nan 0.000 0.522 370 I N 0.189 120.645 120.570 -0.189 0.000 2.202 370 I HA -0.256 3.918 4.170 0.008 0.000 0.242 370 I C 2.081 178.127 176.117 -0.119 0.000 1.091 370 I CA 1.670 62.888 61.300 -0.137 0.000 1.368 370 I CB -0.318 37.652 38.000 -0.051 0.000 1.058 370 I HN 0.705 nan 8.210 nan 0.000 0.410 371 S N -0.141 115.499 115.700 -0.100 0.000 2.428 371 S HA -0.077 4.398 4.470 0.008 0.000 0.230 371 S C 1.483 176.039 174.600 -0.074 0.000 1.014 371 S CA 0.841 58.999 58.200 -0.071 0.000 0.957 371 S CB -0.166 62.999 63.200 -0.058 0.000 0.784 371 S HN 0.535 nan 8.310 nan 0.000 0.499 372 E N 0.203 120.329 120.200 -0.122 0.000 2.676 372 E HA 0.363 4.718 4.350 0.008 0.000 0.225 372 E C 1.193 177.684 176.600 -0.182 0.000 0.944 372 E CA 0.054 56.397 56.400 -0.095 0.000 1.156 372 E CB 0.977 30.646 29.700 -0.051 0.000 1.117 372 E HN 0.483 nan 8.360 nan 0.000 0.523 373 G N 1.582 110.111 108.800 -0.451 0.000 2.596 373 G HA2 -0.408 3.557 3.960 0.008 0.000 0.304 373 G HA3 -0.408 3.557 3.960 0.008 0.000 0.304 373 G C 0.522 175.104 174.900 -0.530 0.000 1.189 373 G CA 0.853 45.396 45.100 -0.928 0.000 0.986 373 G HN 0.215 nan 8.290 nan 0.000 0.548 374 Y N 1.656 121.921 120.300 -0.059 0.000 2.269 374 Y HA 0.137 4.691 4.550 0.008 0.000 0.294 374 Y C 2.266 178.188 175.900 0.036 0.000 1.120 374 Y CA 1.310 59.452 58.100 0.070 0.000 1.159 374 Y CB -0.515 38.021 38.460 0.128 0.000 1.024 374 Y HN 0.440 nan 8.280 nan 0.000 0.532 375 N N 1.491 120.321 118.700 0.217 0.000 3.027 375 N HA 0.121 4.866 4.740 0.008 0.000 0.309 375 N C -0.908 174.657 175.510 0.091 0.000 1.222 375 N CA -0.051 53.100 53.050 0.168 0.000 1.187 375 N CB -0.466 38.157 38.487 0.227 0.000 1.458 375 N HN 0.200 nan 8.380 nan 0.000 0.535 376 I N 1.075 121.686 120.570 0.069 0.000 2.395 376 I HA 0.084 4.259 4.170 0.008 0.000 0.289 376 I C 0.831 176.963 176.117 0.026 0.000 1.023 376 I CA -0.660 60.658 61.300 0.030 0.000 1.350 376 I CB 0.494 38.507 38.000 0.021 0.000 1.409 376 I HN 0.430 nan 8.210 nan 0.000 0.507 377 N N 4.573 123.280 118.700 0.012 0.000 1.170 377 N HA -0.320 4.425 4.740 0.008 0.000 0.121 377 N C 0.968 176.484 175.510 0.009 0.000 0.786 377 N CA 1.795 54.848 53.050 0.006 0.000 0.876 377 N CB -0.895 37.594 38.487 0.003 0.000 1.094 377 N HN 0.867 nan 8.380 nan 0.000 0.586 378 N N 1.633 120.335 118.700 0.004 0.000 2.417 378 N HA -0.153 4.592 4.740 0.008 0.000 0.187 378 N C 1.615 177.130 175.510 0.009 0.000 1.027 378 N CA 1.077 54.127 53.050 0.000 0.000 0.891 378 N CB -0.443 38.041 38.487 -0.004 0.000 0.956 378 N HN 0.545 nan 8.380 nan 0.000 0.442 379 L N 0.340 121.578 121.223 0.025 0.000 2.465 379 L HA 0.015 4.360 4.340 0.008 0.000 0.224 379 L C 2.629 179.542 176.870 0.071 0.000 1.145 379 L CA 0.536 55.404 54.840 0.046 0.000 0.834 379 L CB -0.244 41.852 42.059 0.062 0.000 0.944 379 L HN 0.171 nan 8.230 nan 0.000 0.451 380 K N 0.223 120.654 120.400 0.052 0.000 2.148 380 K HA -0.072 4.252 4.320 0.008 0.000 0.204 380 K C 0.617 177.203 176.600 -0.023 0.000 1.050 380 K CA 0.319 56.641 56.287 0.059 0.000 0.942 380 K CB 0.181 32.701 32.500 0.033 0.000 0.724 380 K HN 0.034 nan 8.250 nan 0.000 0.446 381 V N 3.958 123.847 119.914 -0.042 0.000 2.441 381 V HA -0.104 4.021 4.120 0.008 0.000 0.279 381 V C -0.222 175.789 176.094 -0.138 0.000 0.990 381 V CA 0.698 62.941 62.300 -0.095 0.000 1.116 381 V CB -0.824 30.968 31.823 -0.052 0.000 0.977 381 V HN 0.611 nan 8.190 nan 0.000 0.470 382 N N 4.385 122.888 118.700 -0.328 0.000 2.708 382 N HA -0.248 4.497 4.740 0.008 0.000 0.249 382 N C -0.199 175.163 175.510 -0.248 0.000 1.097 382 N CA 0.944 53.742 53.050 -0.420 0.000 0.710 382 N CB -1.532 36.880 38.487 -0.126 0.000 1.032 382 N HN 0.703 nan 8.380 nan 0.000 0.551 383 F N -2.427 117.562 119.950 0.066 0.000 2.969 383 F HA -0.318 4.213 4.527 0.008 0.000 0.273 383 F C 1.431 177.357 175.800 0.210 0.000 0.986 383 F CA 0.600 58.660 58.000 0.100 0.000 0.926 383 F CB -2.067 36.930 39.000 -0.005 0.000 0.887 383 F HN 0.304 nan 8.300 nan 0.000 0.816 384 R N 0.434 121.070 120.500 0.227 0.000 2.096 384 R HA -0.076 4.269 4.340 0.008 0.000 0.235 384 R C 2.493 178.856 176.300 0.104 0.000 1.127 384 R CA 1.224 57.405 56.100 0.135 0.000 0.968 384 R CB -0.566 29.765 30.300 0.051 0.000 0.861 384 R HN 0.606 nan 8.270 nan 0.000 0.440 385 G N 1.185 110.068 108.800 0.138 0.000 2.469 385 G HA2 -0.294 3.671 3.960 0.008 0.000 0.220 385 G HA3 -0.294 3.671 3.960 0.008 0.000 0.220 385 G C 1.176 176.094 174.900 0.029 0.000 1.136 385 G CA 0.569 45.736 45.100 0.111 0.000 0.759 385 G HN 0.391 nan 8.290 nan 0.000 0.562 386 Q N -0.146 119.729 119.800 0.125 0.000 2.403 386 Q HA 0.092 4.437 4.340 0.008 0.000 0.203 386 Q C 0.497 176.465 176.000 -0.053 0.000 0.932 386 Q CA -0.443 55.375 55.803 0.024 0.000 0.945 386 Q CB 0.225 29.082 28.738 0.199 0.000 1.045 386 Q HN 0.262 nan 8.270 nan 0.000 0.511 387 N N 0.900 119.543 118.700 -0.094 0.000 2.405 387 N HA 0.074 4.819 4.740 0.008 0.000 0.260 387 N C 0.426 175.709 175.510 -0.379 0.000 1.152 387 N CA 0.072 52.881 53.050 -0.401 0.000 0.948 387 N CB 1.188 39.484 38.487 -0.318 0.000 1.111 387 N HN 0.180 nan 8.380 nan 0.000 0.485 388 A N 4.417 126.962 122.820 -0.457 0.000 1.940 388 A HA -0.139 4.185 4.320 0.008 0.000 0.219 388 A C 0.665 178.051 177.584 -0.330 0.000 1.176 388 A CA 1.189 52.974 52.037 -0.420 0.000 0.631 388 A CB -0.116 18.599 19.000 -0.475 0.000 0.814 388 A HN 0.729 nan 8.150 nan 0.000 0.446 389 N N 0.180 118.695 118.700 -0.308 0.000 2.955 389 N HA 0.432 5.176 4.740 0.008 0.000 0.242 389 N C -0.152 175.237 175.510 -0.200 0.000 1.123 389 N CA -0.085 52.829 53.050 -0.226 0.000 0.949 389 N CB 1.553 39.920 38.487 -0.201 0.000 1.214 389 N HN 0.326 nan 8.380 nan 0.000 0.504 390 L N 1.213 122.333 121.223 -0.172 0.000 2.352 390 L HA 0.056 4.401 4.340 0.008 0.000 0.295 390 L C -0.899 175.902 176.870 -0.114 0.000 1.162 390 L CA 0.597 55.358 54.840 -0.131 0.000 1.540 390 L CB -0.218 41.757 42.059 -0.140 0.000 2.595 390 L HN 0.284 nan 8.230 nan 0.000 0.504 391 N N 0.710 119.321 118.700 -0.148 0.000 2.664 391 N HA 0.393 5.137 4.740 0.008 0.000 0.287 391 N C -2.158 173.245 175.510 -0.177 0.000 1.869 391 N CA -1.047 51.923 53.050 -0.134 0.000 0.832 391 N CB 0.955 39.370 38.487 -0.121 0.000 1.293 391 N HN -0.013 nan 8.380 nan 0.000 0.498 392 P HA -0.147 nan 4.420 nan 0.000 0.220 392 P C 1.251 178.456 177.300 -0.158 0.000 1.144 392 P CA 0.784 63.778 63.100 -0.177 0.000 0.800 392 P CB 0.265 31.884 31.700 -0.134 0.000 0.772 393 R N 0.632 121.060 120.500 -0.119 0.000 2.170 393 R HA -0.151 4.194 4.340 0.008 0.000 0.242 393 R C 2.091 178.335 176.300 -0.093 0.000 1.145 393 R CA 1.309 57.361 56.100 -0.081 0.000 0.984 393 R CB -0.816 29.458 30.300 -0.043 0.000 0.869 393 R HN 0.294 nan 8.270 nan 0.000 0.455 394 I N -2.015 118.450 120.570 -0.174 0.000 3.111 394 I HA 0.096 4.271 4.170 0.008 0.000 0.272 394 I C 0.324 176.316 176.117 -0.209 0.000 1.268 394 I CA 0.524 61.691 61.300 -0.221 0.000 1.467 394 I CB 0.103 37.749 38.000 -0.589 0.000 1.087 394 I HN -0.075 nan 8.210 nan 0.000 0.467 395 I N 1.840 122.278 120.570 -0.220 0.000 2.648 395 I HA 0.243 4.418 4.170 0.008 0.000 0.304 395 I C 0.378 176.429 176.117 -0.110 0.000 1.009 395 I CA -0.872 60.308 61.300 -0.201 0.000 1.114 395 I CB 2.041 39.833 38.000 -0.346 0.000 1.293 395 I HN 0.080 nan 8.210 nan 0.000 0.449 396 T N 1.942 116.462 114.554 -0.057 0.000 2.851 396 T HA 0.392 4.746 4.350 0.008 0.000 0.298 396 T C -2.253 172.444 174.700 -0.005 0.000 0.977 396 T CA -1.311 60.772 62.100 -0.028 0.000 1.126 396 T CB 0.467 69.323 68.868 -0.020 0.000 0.916 396 T HN 0.250 nan 8.240 nan 0.000 0.529 397 P HA 0.351 nan 4.420 nan 0.000 0.272 397 P C -0.394 176.915 177.300 0.015 0.000 1.230 397 P CA -0.715 62.384 63.100 -0.003 0.000 0.788 397 P CB 0.502 32.197 31.700 -0.009 0.000 0.949 398 I N 0.432 121.014 120.570 0.021 0.000 2.525 398 I HA 0.197 4.371 4.170 0.008 0.000 0.301 398 I C 1.316 177.442 176.117 0.016 0.000 0.992 398 I CA -0.406 60.909 61.300 0.025 0.000 1.162 398 I CB 2.007 40.029 38.000 0.036 0.000 1.332 398 I HN 0.347 nan 8.210 nan 0.000 0.458 399 T N 3.631 118.194 114.554 0.016 0.000 3.163 399 T HA 0.160 4.515 4.350 0.008 0.000 0.260 399 T C 1.246 175.954 174.700 0.013 0.000 1.156 399 T CA 1.080 63.188 62.100 0.014 0.000 1.072 399 T CB -0.558 68.320 68.868 0.017 0.000 0.937 399 T HN 1.184 nan 8.240 nan 0.000 0.528 400 G N 1.871 110.678 108.800 0.013 0.000 4.039 400 G HA2 -0.437 3.528 3.960 0.008 0.000 0.220 400 G HA3 -0.437 3.528 3.960 0.008 0.000 0.220 400 G C 1.149 176.056 174.900 0.012 0.000 1.391 400 G CA 0.762 45.868 45.100 0.011 0.000 0.920 400 G HN 0.626 nan 8.290 nan 0.000 0.599 401 R N 1.608 122.116 120.500 0.013 0.000 2.090 401 R HA 0.105 4.450 4.340 0.008 0.000 0.228 401 R C 2.784 179.094 176.300 0.016 0.000 1.110 401 R CA 2.109 58.217 56.100 0.014 0.000 0.973 401 R CB -0.834 29.474 30.300 0.014 0.000 0.869 401 R HN 0.590 nan 8.270 nan 0.000 0.440 402 G N 1.817 110.628 108.800 0.017 0.000 2.422 402 G HA2 -0.201 3.764 3.960 0.008 0.000 0.218 402 G HA3 -0.201 3.764 3.960 0.008 0.000 0.218 402 G C 1.409 176.319 174.900 0.018 0.000 1.140 402 G CA 0.276 45.388 45.100 0.019 0.000 0.775 402 G HN 0.274 nan 8.290 nan 0.000 0.545 403 L N 1.083 122.316 121.223 0.017 0.000 2.056 403 L HA -0.004 4.341 4.340 0.008 0.000 0.207 403 L C 2.783 179.662 176.870 0.016 0.000 1.078 403 L CA 1.498 56.348 54.840 0.017 0.000 0.749 403 L CB -0.803 41.266 42.059 0.017 0.000 0.901 403 L HN 0.160 nan 8.230 nan 0.000 0.433 404 V N 0.777 120.700 119.914 0.014 0.000 2.407 404 V HA -0.259 3.865 4.120 0.008 0.000 0.248 404 V C 2.799 178.901 176.094 0.014 0.000 1.055 404 V CA 1.486 63.793 62.300 0.013 0.000 1.049 404 V CB -0.696 31.134 31.823 0.011 0.000 0.662 404 V HN 0.406 nan 8.190 nan 0.000 0.455 405 K N 0.120 120.529 120.400 0.015 0.000 2.020 405 K HA -0.196 4.128 4.320 0.008 0.000 0.212 405 K C 2.214 178.825 176.600 0.017 0.000 1.050 405 K CA 1.333 57.630 56.287 0.017 0.000 0.929 405 K CB -0.496 32.016 32.500 0.020 0.000 0.714 405 K HN 0.316 nan 8.250 nan 0.000 0.443 406 K N 1.051 121.462 120.400 0.018 0.000 2.044 406 K HA -0.099 4.226 4.320 0.008 0.000 0.210 406 K C 2.295 178.905 176.600 0.016 0.000 1.049 406 K CA 1.165 57.463 56.287 0.018 0.000 0.927 406 K CB -0.579 31.932 32.500 0.017 0.000 0.713 406 K HN 0.223 nan 8.250 nan 0.000 0.443 407 I N 1.515 122.094 120.570 0.015 0.000 2.194 407 I HA -0.236 3.939 4.170 0.008 0.000 0.246 407 I C 0.816 176.941 176.117 0.012 0.000 1.093 407 I CA 0.435 61.743 61.300 0.013 0.000 1.355 407 I CB -0.314 37.693 38.000 0.012 0.000 1.046 407 I HN 0.015 nan 8.210 nan 0.000 0.413 408 I N 2.780 123.358 120.570 0.012 0.000 2.769 408 I HA -0.060 4.115 4.170 0.008 0.000 0.285 408 I C 0.726 176.850 176.117 0.011 0.000 1.173 408 I CA 0.842 62.148 61.300 0.011 0.000 1.389 408 I CB -1.192 36.815 38.000 0.011 0.000 1.404 408 I HN 0.385 nan 8.210 nan 0.000 0.544 409 R N 0.000 120.506 120.500 0.010 0.000 2.786 409 R HA 0.000 4.345 4.340 0.008 0.000 0.208 409 R CA 0.000 56.105 56.100 0.009 0.000 0.921 409 R CB 0.000 30.305 30.300 0.009 0.000 0.687 409 R HN 0.000 nan 8.270 nan 0.000 0.535