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 3gzy_1_A DATA FIRST_RESID 18 DATA SEQUENCE NWTPDAIRAL VDQDNGKLDA RIYADQDLYQ LELERVFGRS WLMLGHETHI DATA SEQUENCE PKIGDYLTTY MGEDPVIMVR QKDQSIKVFL NQCRHRGMRI VRSDGGNAKA DATA SEQUENCE FTCTYHGWAY DIAGNLVNVP FEKEAFCDKK EGDCGFDKAD WGPLQARVET DATA SEQUENCE YKGLVFANWD PEAPDLKTYL SDAMPYMDVM LDRTEAGTEA IGGIQKWVIP DATA SEQUENCE CNWKFAAEQF CSDMYHAGTM SHLSGVLAGL PPEMDLTQIQ LSKNGNQFRS DATA SEQUENCE AWGGHGAGWF INDSSILLSV VGPKITQYWT QGPAAEKAAR RVPQLPILDM DATA SEQUENCE FGQHMTVFPT CSFLPGINTI RTWHPRGPNE VEVWAFVLVD ADAPEDIKEE DATA SEQUENCE FRLQNIRTFN AGGVFEQDDG ENWVEIQRVM RGHKAKSTSL CAKMGLNVPN DATA SEQUENCE KNNPAYPGKT AYVYAEEAAR GMYHHWSRMM SEPSWDTLKP 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 18 N HA 0.000 nan 4.740 nan 0.000 0.220 18 N C 0.000 175.374 175.510 -0.227 0.000 1.280 18 N CA 0.000 52.991 53.050 -0.099 0.000 0.885 18 N CB 0.000 38.542 38.487 0.091 0.000 1.341 19 W N 2.315 123.611 121.300 -0.006 0.000 2.424 19 W HA 0.380 5.042 4.660 0.004 0.000 0.318 19 W C -0.075 176.427 176.519 -0.029 0.000 1.016 19 W CA -0.284 57.053 57.345 -0.013 0.000 1.268 19 W CB 1.478 30.932 29.460 -0.011 0.000 1.297 19 W HN 0.253 nan 8.180 nan 0.000 0.428 20 T N 0.692 115.337 114.554 0.151 0.000 2.860 20 T HA 0.169 4.521 4.350 0.004 0.000 0.299 20 T C -1.693 173.061 174.700 0.090 0.000 1.045 20 T CA -1.212 60.938 62.100 0.083 0.000 1.071 20 T CB 1.414 70.303 68.868 0.035 0.000 0.985 20 T HN 0.110 nan 8.240 nan 0.000 0.537 21 P HA -0.070 nan 4.420 nan 0.000 0.216 21 P C 1.062 178.373 177.300 0.017 0.000 1.150 21 P CA 0.977 64.075 63.100 -0.005 0.000 0.843 21 P CB 0.018 31.699 31.700 -0.031 0.000 0.787 22 D N -0.927 119.490 120.400 0.029 0.000 2.117 22 D HA -0.094 4.548 4.640 0.004 0.000 0.198 22 D C 2.037 178.381 176.300 0.074 0.000 0.982 22 D CA 1.477 55.498 54.000 0.036 0.000 0.828 22 D CB -0.757 40.057 40.800 0.024 0.000 0.967 22 D HN 0.022 nan 8.370 nan 0.000 0.464 23 A N 0.404 123.293 122.820 0.115 0.000 1.902 23 A HA -0.137 4.185 4.320 0.004 0.000 0.217 23 A C 2.339 180.110 177.584 0.313 0.000 1.181 23 A CA 0.952 53.113 52.037 0.208 0.000 0.623 23 A CB -0.663 18.473 19.000 0.227 0.000 0.818 23 A HN 0.218 nan 8.150 nan 0.000 0.443 24 I N -0.954 119.760 120.570 0.241 0.000 2.252 24 I HA -0.221 3.951 4.170 0.004 0.000 0.245 24 I C 2.685 178.844 176.117 0.070 0.000 1.102 24 I CA 1.120 62.480 61.300 0.100 0.000 1.385 24 I CB -0.274 37.689 38.000 -0.062 0.000 1.064 24 I HN 0.243 nan 8.210 nan 0.000 0.414 25 R N 0.747 121.274 120.500 0.044 0.000 2.115 25 R HA -0.062 4.280 4.340 0.004 0.000 0.230 25 R C 2.341 178.679 176.300 0.064 0.000 1.111 25 R CA 1.235 57.356 56.100 0.035 0.000 0.976 25 R CB -0.416 29.890 30.300 0.010 0.000 0.870 25 R HN 0.342 nan 8.270 nan 0.000 0.445 26 A N 1.155 124.021 122.820 0.075 0.000 2.125 26 A HA -0.077 4.245 4.320 0.004 0.000 0.219 26 A C 1.991 179.612 177.584 0.062 0.000 1.156 26 A CA 0.918 52.996 52.037 0.068 0.000 0.671 26 A CB -0.394 18.653 19.000 0.079 0.000 0.794 26 A HN 0.191 nan 8.150 nan 0.000 0.459 27 L N -0.786 120.484 121.223 0.079 0.000 2.465 27 L HA 0.021 4.363 4.340 0.004 0.000 0.224 27 L C -0.305 176.531 176.870 -0.057 0.000 1.145 27 L CA 0.185 55.037 54.840 0.020 0.000 0.834 27 L CB -0.128 41.942 42.059 0.019 0.000 0.944 27 L HN 0.122 nan 8.230 nan 0.000 0.451 28 V N -0.474 119.440 119.914 -0.001 0.000 2.525 28 V HA 0.296 4.418 4.120 0.004 0.000 0.299 28 V C -1.136 174.970 176.094 0.019 0.000 1.034 28 V CA -0.713 61.574 62.300 -0.023 0.000 0.863 28 V CB 2.259 34.115 31.823 0.055 0.000 0.999 28 V HN -0.074 nan 8.190 nan 0.000 0.423 29 D N 3.502 123.898 120.400 -0.007 0.000 2.454 29 D HA 0.281 4.923 4.640 0.004 0.000 0.247 29 D C 0.879 177.180 176.300 0.002 0.000 1.129 29 D CA -0.407 53.598 54.000 0.008 0.000 0.877 29 D CB 1.934 42.731 40.800 -0.005 0.000 1.082 29 D HN 0.694 nan 8.370 nan 0.000 0.537 30 Q N 1.921 121.729 119.800 0.012 0.000 2.389 30 Q HA -0.024 4.318 4.340 0.004 0.000 0.204 30 Q C 0.179 176.154 176.000 -0.042 0.000 0.944 30 Q CA 0.652 56.443 55.803 -0.020 0.000 0.908 30 Q CB 0.386 29.085 28.738 -0.065 0.000 1.002 30 Q HN 0.259 nan 8.270 nan 0.000 0.493 31 D N 1.367 121.745 120.400 -0.036 0.000 2.123 31 D HA -0.071 4.571 4.640 0.004 0.000 0.200 31 D C 1.204 177.490 176.300 -0.024 0.000 0.976 31 D CA 0.847 54.827 54.000 -0.034 0.000 0.831 31 D CB -0.017 40.767 40.800 -0.027 0.000 0.974 31 D HN 0.361 nan 8.370 nan 0.000 0.469 32 N N -0.180 118.509 118.700 -0.018 0.000 2.299 32 N HA 0.089 4.832 4.740 0.004 0.000 0.187 32 N C 0.882 176.382 175.510 -0.018 0.000 1.099 32 N CA 0.561 53.602 53.050 -0.016 0.000 0.867 32 N CB 1.379 39.859 38.487 -0.012 0.000 0.974 32 N HN 0.147 nan 8.380 nan 0.000 0.477 33 G N 1.509 110.298 108.800 -0.020 0.000 2.291 33 G HA2 -0.254 3.708 3.960 0.004 0.000 0.271 33 G HA3 -0.254 3.708 3.960 0.004 0.000 0.271 33 G C -0.361 174.522 174.900 -0.029 0.000 1.099 33 G CA -0.014 45.073 45.100 -0.021 0.000 0.919 33 G HN 0.262 nan 8.290 nan 0.000 0.496 34 K N -0.754 119.621 120.400 -0.042 0.000 2.464 34 K HA 0.738 5.060 4.320 0.004 0.000 0.253 34 K C -0.277 176.259 176.600 -0.107 0.000 0.933 34 K CA -0.869 55.383 56.287 -0.059 0.000 0.801 34 K CB 2.135 34.611 32.500 -0.040 0.000 1.271 34 K HN 0.147 nan 8.250 nan 0.000 0.430 35 L N 1.369 122.503 121.223 -0.149 0.000 2.365 35 L HA 0.342 4.685 4.340 0.004 0.000 0.273 35 L C -0.540 176.208 176.870 -0.203 0.000 1.000 35 L CA -0.951 53.733 54.840 -0.259 0.000 0.819 35 L CB 1.824 43.628 42.059 -0.424 0.000 1.284 35 L HN 0.587 nan 8.230 nan 0.000 0.418 36 D N 1.882 122.148 120.400 -0.223 0.000 2.317 36 D HA 0.197 4.839 4.640 0.004 0.000 0.252 36 D C 0.804 176.973 176.300 -0.219 0.000 1.174 36 D CA -0.006 53.901 54.000 -0.154 0.000 0.866 36 D CB 2.202 42.948 40.800 -0.091 0.000 1.127 36 D HN 0.679 nan 8.370 nan 0.000 0.467 37 A N 5.193 127.951 122.820 -0.104 0.000 2.076 37 A HA -0.196 4.127 4.320 0.004 0.000 0.220 37 A C 2.047 179.591 177.584 -0.066 0.000 1.160 37 A CA 1.033 53.063 52.037 -0.012 0.000 0.653 37 A CB -0.207 18.840 19.000 0.079 0.000 0.801 37 A HN 0.688 nan 8.150 nan 0.000 0.455 38 R N -0.108 120.339 120.500 -0.089 0.000 2.200 38 R HA -0.128 4.214 4.340 0.004 0.000 0.234 38 R C 2.004 178.193 176.300 -0.186 0.000 1.127 38 R CA 1.443 57.512 56.100 -0.052 0.000 0.989 38 R CB -0.708 29.621 30.300 0.049 0.000 0.869 38 R HN 0.882 nan 8.270 nan 0.000 0.459 39 I N -2.511 117.795 120.570 -0.439 0.000 2.567 39 I HA -0.251 3.921 4.170 0.004 0.000 0.257 39 I C 0.949 176.706 176.117 -0.600 0.000 1.184 39 I CA 1.549 62.458 61.300 -0.651 0.000 1.451 39 I CB -0.344 36.950 38.000 -1.178 0.000 1.089 39 I HN 0.074 nan 8.210 nan 0.000 0.441 40 Y N 0.834 120.962 120.300 -0.287 0.000 2.482 40 Y HA 0.454 5.006 4.550 0.003 0.000 0.270 40 Y C 2.314 178.169 175.900 -0.076 0.000 1.152 40 Y CA 0.195 58.130 58.100 -0.275 0.000 1.292 40 Y CB 0.251 38.543 38.460 -0.280 0.000 1.070 40 Y HN 0.249 nan 8.280 nan 0.000 0.528 41 A N -1.328 121.547 122.820 0.092 0.000 2.048 41 A HA 0.029 4.351 4.320 0.004 0.000 0.197 41 A C 0.341 177.983 177.584 0.096 0.000 1.486 41 A CA -0.259 51.840 52.037 0.103 0.000 1.029 41 A CB 0.099 19.165 19.000 0.111 0.000 1.101 41 A HN 0.175 nan 8.150 nan 0.000 0.470 42 D N 0.666 121.123 120.400 0.094 0.000 2.450 42 D HA 0.009 4.651 4.640 0.004 0.000 0.247 42 D C 0.352 176.748 176.300 0.160 0.000 1.162 42 D CA 0.118 54.200 54.000 0.137 0.000 0.879 42 D CB 0.797 41.681 40.800 0.140 0.000 1.163 42 D HN 0.285 nan 8.370 nan 0.000 0.472 43 Q N 2.874 122.778 119.800 0.173 0.000 2.172 43 Q HA -0.103 4.239 4.340 0.004 0.000 0.200 43 Q C 1.072 177.211 176.000 0.232 0.000 0.964 43 Q CA 0.903 56.823 55.803 0.194 0.000 0.855 43 Q CB 0.199 29.025 28.738 0.146 0.000 0.918 43 Q HN 0.611 nan 8.270 nan 0.000 0.444 44 D N 0.801 121.338 120.400 0.227 0.000 2.117 44 D HA -0.083 4.559 4.640 0.004 0.000 0.198 44 D C 2.140 178.508 176.300 0.114 0.000 0.982 44 D CA 0.689 54.829 54.000 0.233 0.000 0.828 44 D CB -0.043 40.997 40.800 0.400 0.000 0.967 44 D HN 0.195 nan 8.370 nan 0.000 0.464 45 L N -0.084 121.138 121.223 -0.001 0.000 2.046 45 L HA -0.202 4.140 4.340 0.004 0.000 0.208 45 L C 2.520 179.441 176.870 0.084 0.000 1.077 45 L CA 0.949 55.704 54.840 -0.142 0.000 0.747 45 L CB -0.527 41.399 42.059 -0.223 0.000 0.896 45 L HN 0.054 nan 8.230 nan 0.000 0.432 46 Y N 0.968 121.320 120.300 0.088 0.000 2.128 46 Y HA -0.315 4.237 4.550 0.003 0.000 0.284 46 Y C 2.822 178.796 175.900 0.123 0.000 1.154 46 Y CA 1.687 59.883 58.100 0.159 0.000 1.149 46 Y CB -0.167 38.380 38.460 0.144 0.000 0.976 46 Y HN 0.165 nan 8.280 nan 0.000 0.505 47 Q N 0.183 120.035 119.800 0.086 0.000 2.170 47 Q HA -0.164 4.178 4.340 0.004 0.000 0.203 47 Q C 2.404 178.357 176.000 -0.079 0.000 0.976 47 Q CA 1.704 57.489 55.803 -0.030 0.000 0.858 47 Q CB -0.466 28.317 28.738 0.075 0.000 0.907 47 Q HN 0.584 nan 8.270 nan 0.000 0.433 48 L N 0.321 121.512 121.223 -0.054 0.000 2.141 48 L HA -0.154 4.188 4.340 0.004 0.000 0.209 48 L C 2.236 179.035 176.870 -0.118 0.000 1.094 48 L CA 0.915 55.700 54.840 -0.092 0.000 0.763 48 L CB -0.374 41.611 42.059 -0.124 0.000 0.908 48 L HN 0.226 nan 8.230 nan 0.000 0.437 49 E N 0.435 120.584 120.200 -0.085 0.000 2.051 49 E HA -0.220 4.133 4.350 0.004 0.000 0.192 49 E C 2.375 179.015 176.600 0.067 0.000 0.991 49 E CA 1.070 57.481 56.400 0.018 0.000 0.799 49 E CB -0.130 29.740 29.700 0.283 0.000 0.748 49 E HN 0.431 nan 8.360 nan 0.000 0.449 50 L N 0.748 121.898 121.223 -0.122 0.000 2.081 50 L HA -0.255 4.087 4.340 0.004 0.000 0.212 50 L C 2.651 179.526 176.870 0.010 0.000 1.080 50 L CA 1.506 56.302 54.840 -0.073 0.000 0.754 50 L CB -0.422 41.500 42.059 -0.228 0.000 0.893 50 L HN 0.261 nan 8.230 nan 0.000 0.433 51 E N 0.337 120.515 120.200 -0.036 0.000 2.033 51 E HA -0.153 4.200 4.350 0.004 0.000 0.189 51 E C 2.226 178.809 176.600 -0.028 0.000 0.979 51 E CA 0.737 57.119 56.400 -0.030 0.000 0.802 51 E CB 0.170 29.840 29.700 -0.050 0.000 0.763 51 E HN 0.362 nan 8.360 nan 0.000 0.449 52 R N -0.467 119.986 120.500 -0.079 0.000 2.265 52 R HA 0.127 4.469 4.340 0.004 0.000 0.194 52 R C 1.819 178.035 176.300 -0.140 0.000 0.931 52 R CA 0.227 56.245 56.100 -0.137 0.000 1.032 52 R CB 0.764 30.933 30.300 -0.218 0.000 0.980 52 R HN 0.087 nan 8.270 nan 0.000 0.497 53 V N -0.777 119.067 119.914 -0.116 0.000 2.939 53 V HA 0.036 4.158 4.120 0.004 0.000 0.228 53 V C 1.338 177.310 176.094 -0.204 0.000 1.162 53 V CA 0.821 63.012 62.300 -0.181 0.000 1.222 53 V CB -0.271 31.371 31.823 -0.302 0.000 1.053 53 V HN 0.038 nan 8.190 nan 0.000 0.504 54 F N 1.824 121.734 119.950 -0.066 0.000 2.293 54 F HA 0.066 4.595 4.527 0.004 0.000 0.300 54 F C 2.298 178.145 175.800 0.079 0.000 1.086 54 F CA 1.351 59.322 58.000 -0.047 0.000 1.375 54 F CB -0.732 38.195 39.000 -0.123 0.000 1.045 54 F HN 0.264 nan 8.300 nan 0.000 0.516 55 G N 0.230 109.170 108.800 0.234 0.000 2.534 55 G HA2 -0.130 3.832 3.960 0.004 0.000 0.217 55 G HA3 -0.130 3.832 3.960 0.004 0.000 0.217 55 G C 1.321 176.382 174.900 0.269 0.000 1.128 55 G CA 0.428 45.689 45.100 0.268 0.000 0.784 55 G HN 0.458 nan 8.290 nan 0.000 0.542 56 R N -0.969 119.649 120.500 0.197 0.000 2.518 56 R HA 0.337 4.679 4.340 0.004 0.000 0.419 56 R C -0.415 176.040 176.300 0.259 0.000 0.902 56 R CA -0.278 55.967 56.100 0.242 0.000 1.146 56 R CB 0.020 30.557 30.300 0.396 0.000 1.652 56 R HN 0.049 nan 8.270 nan 0.000 0.555 57 S N 0.781 116.569 115.700 0.147 0.000 2.654 57 S HA 0.377 4.850 4.470 0.004 0.000 0.283 57 S C -1.016 173.495 174.600 -0.149 0.000 1.180 57 S CA -0.591 57.722 58.200 0.188 0.000 1.021 57 S CB 0.695 64.046 63.200 0.252 0.000 1.018 57 S HN 0.251 nan 8.310 nan 0.000 0.532 58 W N 2.470 123.592 121.300 -0.296 0.000 2.388 58 W HA 0.465 5.128 4.660 0.004 0.000 0.308 58 W C -0.600 176.003 176.519 0.139 0.000 1.263 58 W CA -0.380 56.824 57.345 -0.234 0.000 1.286 58 W CB 0.047 29.155 29.460 -0.586 0.000 1.294 58 W HN 0.256 nan 8.180 nan 0.000 0.493 59 L N 5.150 126.594 121.223 0.367 0.000 2.307 59 L HA 0.446 4.789 4.340 0.004 0.000 0.284 59 L C 0.375 177.375 176.870 0.218 0.000 1.023 59 L CA -1.081 53.932 54.840 0.290 0.000 0.810 59 L CB 1.183 43.319 42.059 0.129 0.000 1.231 59 L HN 0.295 nan 8.230 nan 0.000 0.423 60 M N 3.739 123.366 119.600 0.044 0.000 2.188 60 M HA 0.188 4.670 4.480 0.004 0.000 0.354 60 M C 0.380 176.607 176.300 -0.121 0.000 1.342 60 M CA 0.149 55.237 55.300 -0.352 0.000 1.117 60 M CB 1.012 33.348 32.600 -0.440 0.000 1.670 60 M HN 0.704 nan 8.290 nan 0.000 0.466 61 L N 3.308 124.462 121.223 -0.115 0.000 2.470 61 L HA 0.404 4.746 4.340 0.004 0.000 0.219 61 L C 1.056 177.956 176.870 0.050 0.000 1.071 61 L CA 0.074 54.908 54.840 -0.010 0.000 0.850 61 L CB 0.252 42.285 42.059 -0.043 0.000 1.040 61 L HN 0.882 nan 8.230 nan 0.000 0.475 62 G N -1.724 107.114 108.800 0.062 0.000 2.344 62 G HA2 0.100 4.062 3.960 0.004 0.000 0.282 62 G HA3 0.100 4.062 3.960 0.004 0.000 0.282 62 G C -2.026 172.979 174.900 0.175 0.000 1.281 62 G CA -0.632 44.553 45.100 0.143 0.000 0.877 62 G HN -0.029 nan 8.290 nan 0.000 0.494 63 H N 0.371 119.491 119.070 0.084 0.000 2.622 63 H HA 0.448 5.006 4.556 0.003 0.000 0.363 63 H C 0.975 176.230 175.328 -0.122 0.000 1.151 63 H CA -0.202 55.765 56.048 -0.135 0.000 1.184 63 H CB 2.294 31.840 29.762 -0.361 0.000 1.643 63 H HN 0.633 nan 8.280 nan 0.000 0.531 64 E N 1.178 121.240 120.200 -0.230 0.000 2.171 64 E HA -0.159 4.193 4.350 0.004 0.000 0.197 64 E C 1.362 177.990 176.600 0.047 0.000 0.997 64 E CA 1.961 58.319 56.400 -0.069 0.000 0.810 64 E CB 0.139 29.755 29.700 -0.139 0.000 0.738 64 E HN 0.700 nan 8.360 nan 0.000 0.467 65 T N -2.738 111.925 114.554 0.181 0.000 3.163 65 T HA -0.068 4.284 4.350 0.004 0.000 0.260 65 T C 1.312 175.973 174.700 -0.067 0.000 1.156 65 T CA 0.722 62.841 62.100 0.031 0.000 1.072 65 T CB -0.321 68.514 68.868 -0.055 0.000 0.937 65 T HN 0.300 nan 8.240 nan 0.000 0.528 66 H N 1.223 120.286 119.070 -0.012 0.000 2.502 66 H HA 0.310 4.868 4.556 0.004 0.000 0.283 66 H C 1.011 176.300 175.328 -0.066 0.000 1.015 66 H CA 0.833 56.827 56.048 -0.090 0.000 1.298 66 H CB 0.079 29.755 29.762 -0.144 0.000 1.411 66 H HN 0.580 nan 8.280 nan 0.000 0.556 67 I N -2.736 117.881 120.570 0.078 0.000 2.948 67 I HA 0.270 4.442 4.170 0.004 0.000 0.308 67 I C -2.470 173.667 176.117 0.032 0.000 1.478 67 I CA -1.863 59.464 61.300 0.044 0.000 0.843 67 I CB 1.770 39.804 38.000 0.056 0.000 2.100 67 I HN -0.176 nan 8.210 nan 0.000 0.625 68 P HA -0.070 nan 4.420 nan 0.000 0.217 68 P C 0.265 177.575 177.300 0.017 0.000 1.150 68 P CA 1.317 64.425 63.100 0.013 0.000 0.832 68 P CB 0.327 32.029 31.700 0.003 0.000 0.787 69 K N -0.360 120.053 120.400 0.020 0.000 2.221 69 K HA 0.433 4.755 4.320 0.004 0.000 0.243 69 K C 0.340 176.963 176.600 0.038 0.000 0.968 69 K CA -1.227 55.074 56.287 0.023 0.000 0.846 69 K CB 1.655 34.165 32.500 0.016 0.000 1.141 69 K HN -0.108 nan 8.250 nan 0.000 0.434 70 I N 1.618 122.210 120.570 0.037 0.000 2.826 70 I HA -0.201 3.971 4.170 0.004 0.000 0.295 70 I C 1.392 177.546 176.117 0.062 0.000 1.213 70 I CA 1.355 62.684 61.300 0.048 0.000 1.436 70 I CB -0.180 37.841 38.000 0.035 0.000 1.348 70 I HN 1.071 nan 8.210 nan 0.000 0.570 71 G N 3.984 112.839 108.800 0.091 0.000 2.212 71 G HA2 -0.248 3.714 3.960 0.004 0.000 0.266 71 G HA3 -0.248 3.714 3.960 0.004 0.000 0.266 71 G C 0.078 175.099 174.900 0.201 0.000 0.978 71 G CA -0.109 45.065 45.100 0.124 0.000 0.632 71 G HN 0.643 nan 8.290 nan 0.000 0.537 72 D N 0.420 120.901 120.400 0.136 0.000 2.455 72 D HA 0.515 5.157 4.640 0.004 0.000 0.241 72 D C 0.470 176.886 176.300 0.192 0.000 1.138 72 D CA 0.793 54.850 54.000 0.096 0.000 0.877 72 D CB 0.374 41.191 40.800 0.028 0.000 1.187 72 D HN 0.659 nan 8.370 nan 0.000 0.451 73 Y N -0.189 120.171 120.300 0.100 0.000 2.581 73 Y HA 0.681 5.233 4.550 0.004 0.000 0.345 73 Y C -1.733 174.173 175.900 0.010 0.000 1.036 73 Y CA -1.595 56.549 58.100 0.073 0.000 1.042 73 Y CB 1.124 39.677 38.460 0.155 0.000 1.289 73 Y HN 0.203 nan 8.280 nan 0.000 0.471 74 L N 2.752 124.042 121.223 0.111 0.000 2.409 74 L HA 0.706 5.048 4.340 0.004 0.000 0.272 74 L C -0.654 176.253 176.870 0.062 0.000 0.980 74 L CA -0.293 54.558 54.840 0.018 0.000 0.826 74 L CB 2.280 44.305 42.059 -0.057 0.000 1.268 74 L HN 0.962 nan 8.230 nan 0.000 0.407 75 T N 0.842 115.447 114.554 0.085 0.000 2.837 75 T HA 0.746 5.098 4.350 0.004 0.000 0.285 75 T C -0.027 174.721 174.700 0.080 0.000 0.984 75 T CA -0.083 62.017 62.100 0.001 0.000 1.049 75 T CB 1.678 70.541 68.868 -0.009 0.000 0.947 75 T HN 0.805 nan 8.240 nan 0.000 0.472 76 T N 0.884 115.371 114.554 -0.111 0.000 2.611 76 T HA 0.568 4.920 4.350 0.004 0.000 0.269 76 T C -1.949 172.337 174.700 -0.689 0.000 1.032 76 T CA -0.653 61.345 62.100 -0.170 0.000 1.178 76 T CB 0.345 69.240 68.868 0.046 0.000 1.651 76 T HN 0.634 nan 8.240 nan 0.000 0.456 77 Y N 0.035 119.969 120.300 -0.611 0.000 2.553 77 Y HA 0.706 5.258 4.550 0.003 0.000 0.347 77 Y C -0.318 175.391 175.900 -0.319 0.000 1.019 77 Y CA -0.915 56.827 58.100 -0.597 0.000 1.032 77 Y CB 2.314 40.096 38.460 -1.129 0.000 1.284 77 Y HN 0.452 nan 8.280 nan 0.000 0.466 78 M N 2.758 122.361 119.600 0.005 0.000 2.018 78 M HA 0.461 4.943 4.480 0.004 0.000 0.311 78 M C 0.590 176.969 176.300 0.132 0.000 0.928 78 M CA -0.068 55.282 55.300 0.083 0.000 0.911 78 M CB 1.170 33.783 32.600 0.022 0.000 1.447 78 M HN 0.983 nan 8.290 nan 0.000 0.407 79 G N 2.626 111.435 108.800 0.015 0.000 2.574 79 G HA2 -0.272 3.690 3.960 0.004 0.000 0.301 79 G HA3 -0.272 3.690 3.960 0.004 0.000 0.301 79 G C 0.351 175.138 174.900 -0.188 0.000 1.166 79 G CA 0.437 45.372 45.100 -0.275 0.000 0.971 79 G HN 0.726 nan 8.290 nan 0.000 0.542 80 E N 1.297 121.443 120.200 -0.089 0.000 2.538 80 E HA 0.180 4.532 4.350 0.004 0.000 0.207 80 E C -0.600 176.103 176.600 0.172 0.000 1.002 80 E CA -0.181 56.202 56.400 -0.029 0.000 0.952 80 E CB 0.486 30.170 29.700 -0.027 0.000 1.031 80 E HN 0.439 nan 8.360 nan 0.000 0.476 81 D N 3.402 123.918 120.400 0.193 0.000 2.277 81 D HA 0.131 4.773 4.640 0.004 0.000 0.249 81 D C -2.278 174.057 176.300 0.058 0.000 1.134 81 D CA -1.549 52.549 54.000 0.163 0.000 0.863 81 D CB 1.535 42.448 40.800 0.188 0.000 1.143 81 D HN -0.006 nan 8.370 nan 0.000 0.458 82 P HA 0.067 nan 4.420 nan 0.000 0.281 82 P C -0.370 176.744 177.300 -0.311 0.000 1.252 82 P CA -0.402 62.329 63.100 -0.616 0.000 0.778 82 P CB 1.298 32.736 31.700 -0.437 0.000 0.895 83 V N 1.812 121.499 119.914 -0.378 0.000 3.001 83 V HA 0.626 4.748 4.120 0.004 0.000 0.314 83 V C -0.412 175.471 176.094 -0.352 0.000 1.099 83 V CA -1.294 60.849 62.300 -0.261 0.000 0.989 83 V CB 2.030 33.735 31.823 -0.197 0.000 1.040 83 V HN 0.252 nan 8.190 nan 0.000 0.434 84 I N 3.672 123.948 120.570 -0.489 0.000 2.339 84 I HA 0.503 4.675 4.170 0.004 0.000 0.290 84 I C -0.034 175.760 176.117 -0.538 0.000 0.994 84 I CA -0.264 60.687 61.300 -0.582 0.000 1.191 84 I CB 1.609 39.029 38.000 -0.966 0.000 1.343 84 I HN 0.711 nan 8.210 nan 0.000 0.458 85 M N 8.469 127.907 119.600 -0.271 0.000 2.149 85 M HA 0.667 5.150 4.480 0.004 0.000 0.342 85 M C -1.807 174.475 176.300 -0.030 0.000 1.068 85 M CA -0.513 54.695 55.300 -0.153 0.000 0.991 85 M CB 1.430 33.977 32.600 -0.089 0.000 1.596 85 M HN 0.475 nan 8.290 nan 0.000 0.439 86 V N 5.392 125.315 119.914 0.015 0.000 2.777 86 V HA 0.583 4.705 4.120 0.004 0.000 0.306 86 V C -1.368 174.816 176.094 0.150 0.000 1.112 86 V CA -0.776 61.617 62.300 0.154 0.000 0.917 86 V CB 2.234 34.221 31.823 0.274 0.000 1.018 86 V HN 0.994 nan 8.190 nan 0.000 0.426 87 R N 5.098 125.686 120.500 0.147 0.000 2.347 87 R HA 0.450 4.792 4.340 0.004 0.000 0.304 87 R C -0.068 176.301 176.300 0.116 0.000 1.072 87 R CA 0.108 56.272 56.100 0.107 0.000 0.980 87 R CB 0.634 30.983 30.300 0.082 0.000 0.986 87 R HN 0.779 nan 8.270 nan 0.000 0.448 88 Q N 3.303 123.163 119.800 0.099 0.000 2.212 88 Q HA 0.143 4.485 4.340 0.004 0.000 0.238 88 Q C 0.554 176.592 176.000 0.063 0.000 0.955 88 Q CA -0.366 55.493 55.803 0.093 0.000 0.906 88 Q CB 0.848 29.640 28.738 0.091 0.000 1.215 88 Q HN 0.600 nan 8.270 nan 0.000 0.478 89 K N 0.790 121.222 120.400 0.053 0.000 2.113 89 K HA -0.194 4.128 4.320 0.004 0.000 0.208 89 K C 0.865 177.482 176.600 0.028 0.000 1.047 89 K CA 1.788 58.095 56.287 0.035 0.000 0.928 89 K CB 0.068 32.584 32.500 0.027 0.000 0.716 89 K HN 0.616 nan 8.250 nan 0.000 0.446 90 D N 0.068 120.486 120.400 0.030 0.000 2.324 90 D HA -0.097 4.545 4.640 0.004 0.000 0.235 90 D C 0.174 176.488 176.300 0.023 0.000 1.095 90 D CA 0.313 54.327 54.000 0.023 0.000 0.871 90 D CB 0.242 41.056 40.800 0.022 0.000 0.906 90 D HN 0.027 nan 8.370 nan 0.000 0.522 91 Q N -0.956 118.860 119.800 0.028 0.000 2.342 91 Q HA -0.200 4.143 4.340 0.004 0.000 0.196 91 Q C 0.323 176.339 176.000 0.027 0.000 0.629 91 Q CA 1.187 57.004 55.803 0.024 0.000 1.365 91 Q CB -2.761 25.984 28.738 0.013 0.000 1.406 91 Q HN 0.659 nan 8.270 nan 0.000 0.840 92 S N 0.055 115.776 115.700 0.035 0.000 2.596 92 S HA 0.593 5.065 4.470 0.004 0.000 0.260 92 S C 0.566 175.199 174.600 0.054 0.000 1.336 92 S CA -0.496 57.728 58.200 0.040 0.000 0.993 92 S CB 1.152 64.380 63.200 0.046 0.000 0.923 92 S HN 0.277 nan 8.310 nan 0.000 0.567 93 I N 0.811 121.415 120.570 0.056 0.000 2.465 93 I HA 0.453 4.625 4.170 0.004 0.000 0.291 93 I C -0.099 176.066 176.117 0.080 0.000 1.014 93 I CA -0.649 60.690 61.300 0.065 0.000 1.093 93 I CB 2.017 40.042 38.000 0.042 0.000 1.267 93 I HN 0.611 nan 8.210 nan 0.000 0.431 94 K N 4.751 125.215 120.400 0.106 0.000 2.267 94 K HA 0.818 5.140 4.320 0.004 0.000 0.246 94 K C -1.379 175.246 176.600 0.042 0.000 0.954 94 K CA -0.897 55.476 56.287 0.142 0.000 0.824 94 K CB 3.044 35.713 32.500 0.283 0.000 1.167 94 K HN 0.237 nan 8.250 nan 0.000 0.431 95 V N 3.541 123.477 119.914 0.038 0.000 2.569 95 V HA 0.523 4.645 4.120 0.004 0.000 0.301 95 V C -1.205 174.888 176.094 -0.002 0.000 1.044 95 V CA -0.853 61.361 62.300 -0.144 0.000 0.874 95 V CB 0.789 32.507 31.823 -0.174 0.000 1.002 95 V HN 0.734 nan 8.190 nan 0.000 0.424 96 F N 2.890 122.834 119.950 -0.010 0.000 2.662 96 F HA 0.808 5.337 4.527 0.004 0.000 0.312 96 F C -0.928 174.921 175.800 0.083 0.000 1.113 96 F CA -1.626 56.422 58.000 0.080 0.000 0.951 96 F CB 1.296 40.329 39.000 0.055 0.000 1.344 96 F HN 0.352 nan 8.300 nan 0.000 0.462 97 L N 2.610 124.081 121.223 0.413 0.000 2.490 97 L HA 0.200 4.542 4.340 0.004 0.000 0.274 97 L C 0.461 177.387 176.870 0.093 0.000 1.201 97 L CA 0.385 55.364 54.840 0.232 0.000 0.869 97 L CB -0.010 42.136 42.059 0.146 0.000 1.123 97 L HN 0.755 nan 8.230 nan 0.000 0.484 98 N N 4.988 123.665 118.700 -0.039 0.000 3.303 98 N HA 0.102 4.844 4.740 0.004 0.000 0.304 98 N C -1.127 174.348 175.510 -0.058 0.000 1.302 98 N CA 0.178 53.164 53.050 -0.107 0.000 1.213 98 N CB -0.264 38.109 38.487 -0.191 0.000 1.481 98 N HN 0.705 nan 8.380 nan 0.000 0.546 99 Q N 1.510 121.294 119.800 -0.025 0.000 2.275 99 Q HA 0.194 4.537 4.340 0.004 0.000 0.258 99 Q C -1.189 174.824 176.000 0.021 0.000 0.960 99 Q CA -0.649 55.156 55.803 0.003 0.000 0.801 99 Q CB 1.144 29.892 28.738 0.017 0.000 1.302 99 Q HN 0.380 nan 8.270 nan 0.000 0.433 100 C N 3.872 123.212 119.300 0.066 0.000 2.611 100 C HA 0.160 4.622 4.460 0.004 0.000 0.416 100 C C 1.523 176.641 174.990 0.214 0.000 1.366 100 C CA -0.008 59.122 59.018 0.188 0.000 1.761 100 C CB -0.158 27.716 27.740 0.223 0.000 2.619 100 C HN 0.885 nan 8.230 nan 0.000 0.606 101 R N 2.426 123.157 120.500 0.386 0.000 2.313 101 R HA -0.011 4.331 4.340 0.004 0.000 0.199 101 R C 1.768 178.211 176.300 0.237 0.000 0.958 101 R CA 0.627 56.972 56.100 0.409 0.000 1.047 101 R CB -0.620 30.093 30.300 0.689 0.000 0.955 101 R HN 0.891 nan 8.270 nan 0.000 0.481 102 H N -0.026 118.901 119.070 -0.240 0.000 2.287 102 H HA 0.114 4.672 4.556 0.004 0.000 0.309 102 H C 0.788 175.927 175.328 -0.314 0.000 1.059 102 H CA 0.644 56.306 56.048 -0.642 0.000 1.357 102 H CB 0.626 29.539 29.762 -1.415 0.000 1.409 102 H HN -0.129 nan 8.280 nan 0.000 0.515 103 R N -0.779 119.508 120.500 -0.355 0.000 2.549 103 R HA 0.155 4.497 4.340 0.004 0.000 0.361 103 R C 0.546 176.817 176.300 -0.047 0.000 0.969 103 R CA 0.585 56.518 56.100 -0.278 0.000 1.158 103 R CB 1.427 31.514 30.300 -0.355 0.000 1.456 103 R HN 0.682 nan 8.270 nan 0.000 0.540 104 G N 1.653 110.458 108.800 0.008 0.000 2.176 104 G HA2 -0.301 3.661 3.960 0.004 0.000 0.232 104 G HA3 -0.301 3.661 3.960 0.004 0.000 0.232 104 G C 0.238 175.173 174.900 0.058 0.000 0.986 104 G CA 0.317 45.443 45.100 0.042 0.000 0.643 104 G HN 0.313 nan 8.290 nan 0.000 0.522 105 M N 1.296 120.951 119.600 0.092 0.000 2.252 105 M HA 0.479 4.961 4.480 0.004 0.000 0.329 105 M C 0.861 177.197 176.300 0.060 0.000 1.101 105 M CA -0.050 55.300 55.300 0.084 0.000 1.117 105 M CB 0.379 33.062 32.600 0.138 0.000 1.563 105 M HN 0.280 nan 8.290 nan 0.000 0.445 106 R N 3.915 124.434 120.500 0.031 0.000 2.522 106 R HA 0.110 4.453 4.340 0.004 0.000 0.284 106 R C 0.512 176.826 176.300 0.024 0.000 1.032 106 R CA 0.160 56.264 56.100 0.008 0.000 1.049 106 R CB 0.139 30.438 30.300 -0.002 0.000 0.956 106 R HN 0.912 nan 8.270 nan 0.000 0.422 107 I N 3.186 123.753 120.570 -0.005 0.000 2.333 107 I HA -0.079 4.093 4.170 0.004 0.000 0.246 107 I C 0.299 176.429 176.117 0.021 0.000 1.106 107 I CA 0.667 61.988 61.300 0.035 0.000 1.411 107 I CB 0.091 38.069 38.000 -0.036 0.000 1.082 107 I HN 0.256 nan 8.210 nan 0.000 0.420 108 V N 2.229 122.087 119.914 -0.093 0.000 2.370 108 V HA 0.271 4.393 4.120 0.004 0.000 0.283 108 V C 0.779 176.854 176.094 -0.030 0.000 1.023 108 V CA -0.456 61.779 62.300 -0.110 0.000 0.857 108 V CB 1.434 33.021 31.823 -0.393 0.000 0.985 108 V HN 0.245 nan 8.190 nan 0.000 0.443 109 R N 1.793 122.317 120.500 0.039 0.000 2.362 109 R HA 0.181 4.523 4.340 0.004 0.000 0.227 109 R C 0.644 176.995 176.300 0.084 0.000 0.905 109 R CA 0.055 56.189 56.100 0.055 0.000 1.067 109 R CB 0.604 30.939 30.300 0.058 0.000 1.078 109 R HN 0.738 nan 8.270 nan 0.000 0.516 110 S N -0.379 115.400 115.700 0.132 0.000 2.690 110 S HA 0.247 4.719 4.470 0.004 0.000 0.291 110 S C 0.231 174.926 174.600 0.160 0.000 1.138 110 S CA -0.901 57.392 58.200 0.154 0.000 1.013 110 S CB 1.864 65.196 63.200 0.221 0.000 1.053 110 S HN -0.146 nan 8.310 nan 0.000 0.539 111 D N 0.789 121.240 120.400 0.086 0.000 2.269 111 D HA 0.285 4.927 4.640 0.004 0.000 0.208 111 D C 0.871 177.177 176.300 0.010 0.000 0.963 111 D CA 1.472 55.495 54.000 0.040 0.000 0.864 111 D CB -0.123 40.657 40.800 -0.034 0.000 0.936 111 D HN 0.864 nan 8.370 nan 0.000 0.505 112 G N -2.111 106.662 108.800 -0.045 0.000 2.340 112 G HA2 0.496 4.458 3.960 0.004 0.000 0.298 112 G HA3 0.496 4.458 3.960 0.004 0.000 0.298 112 G C -0.443 174.056 174.900 -0.668 0.000 1.498 112 G CA -0.179 44.667 45.100 -0.422 0.000 0.847 112 G HN 0.367 nan 8.290 nan 0.000 0.594 113 G N -0.501 107.584 108.800 -1.193 0.000 2.399 113 G HA2 0.494 4.456 3.960 0.004 0.000 0.256 113 G HA3 0.494 4.456 3.960 0.004 0.000 0.256 113 G C -1.744 172.894 174.900 -0.437 0.000 1.236 113 G CA -0.072 44.693 45.100 -0.559 0.000 0.914 113 G HN 1.029 nan 8.290 nan 0.000 0.482 114 N N 0.433 119.115 118.700 -0.030 0.000 2.314 114 N HA 0.656 5.398 4.740 0.004 0.000 0.294 114 N C -0.591 175.085 175.510 0.277 0.000 1.029 114 N CA 0.170 53.297 53.050 0.128 0.000 0.845 114 N CB 1.993 40.513 38.487 0.054 0.000 1.321 114 N HN 1.009 nan 8.380 nan 0.000 0.481 115 A N 2.599 125.588 122.820 0.282 0.000 2.413 115 A HA 0.453 4.775 4.320 0.004 0.000 0.307 115 A C 0.420 177.947 177.584 -0.094 0.000 1.087 115 A CA -0.605 51.459 52.037 0.044 0.000 0.750 115 A CB 1.255 20.090 19.000 -0.275 0.000 1.296 115 A HN 0.753 nan 8.150 nan 0.000 0.423 116 K N 0.494 120.816 120.400 -0.130 0.000 2.352 116 K HA 0.517 4.839 4.320 0.004 0.000 0.194 116 K C 0.376 176.841 176.600 -0.224 0.000 1.038 116 K CA 0.985 57.193 56.287 -0.133 0.000 1.023 116 K CB 0.558 33.018 32.500 -0.066 0.000 0.840 116 K HN 0.883 nan 8.250 nan 0.000 0.519 117 A N 1.144 123.757 122.820 -0.344 0.000 2.605 117 A HA 0.640 4.963 4.320 0.004 0.000 0.294 117 A C -1.871 175.463 177.584 -0.417 0.000 1.062 117 A CA -0.813 51.025 52.037 -0.331 0.000 0.682 117 A CB 0.737 19.672 19.000 -0.109 0.000 1.278 117 A HN 0.148 nan 8.150 nan 0.000 0.410 118 F N 1.360 121.388 119.950 0.131 0.000 2.375 118 F HA 0.518 5.047 4.527 0.004 0.000 0.361 118 F C 0.497 176.445 175.800 0.246 0.000 1.117 118 F CA -0.320 57.759 58.000 0.133 0.000 1.037 118 F CB 2.540 41.616 39.000 0.127 0.000 1.192 118 F HN 0.432 nan 8.300 nan 0.000 0.452 119 T N 2.429 117.193 114.554 0.350 0.000 2.794 119 T HA 0.152 4.504 4.350 0.004 0.000 0.280 119 T C -0.626 174.257 174.700 0.305 0.000 0.987 119 T CA -0.504 61.780 62.100 0.307 0.000 0.993 119 T CB 1.251 70.231 68.868 0.188 0.000 0.939 119 T HN 0.713 nan 8.240 nan 0.000 0.449 120 C N 4.627 124.149 119.300 0.370 0.000 2.566 120 C HA 0.268 4.730 4.460 0.004 0.000 0.393 120 C C 2.160 177.291 174.990 0.235 0.000 1.309 120 C CA -0.055 59.148 59.018 0.308 0.000 1.801 120 C CB -1.106 26.868 27.740 0.391 0.000 2.493 120 C HN 1.069 nan 8.230 nan 0.000 0.575 121 T N 2.664 117.322 114.554 0.174 0.000 3.118 121 T HA -0.058 4.294 4.350 0.004 0.000 0.260 121 T C 1.341 176.121 174.700 0.133 0.000 1.139 121 T CA 0.948 63.126 62.100 0.129 0.000 1.085 121 T CB -0.305 68.612 68.868 0.081 0.000 0.934 121 T HN 0.897 nan 8.240 nan 0.000 0.518 122 Y N 1.558 121.833 120.300 -0.043 0.000 2.163 122 Y HA -0.036 4.517 4.550 0.004 0.000 0.288 122 Y C 1.871 177.514 175.900 -0.428 0.000 1.112 122 Y CA 0.894 58.840 58.100 -0.256 0.000 1.104 122 Y CB 0.355 38.651 38.460 -0.273 0.000 1.016 122 Y HN 0.335 nan 8.280 nan 0.000 0.497 123 H N -1.382 117.780 119.070 0.154 0.000 2.784 123 H HA 0.295 4.853 4.556 0.004 0.000 0.273 123 H C 0.990 176.447 175.328 0.214 0.000 1.112 123 H CA 0.469 56.576 56.048 0.098 0.000 1.162 123 H CB 1.074 30.813 29.762 -0.039 0.000 1.586 123 H HN 0.523 nan 8.280 nan 0.000 0.548 124 G N -0.005 108.975 108.800 0.300 0.000 2.141 124 G HA2 -0.266 3.696 3.960 0.004 0.000 0.242 124 G HA3 -0.266 3.696 3.960 0.004 0.000 0.242 124 G C -0.397 174.700 174.900 0.329 0.000 0.982 124 G CA -0.381 44.879 45.100 0.266 0.000 0.662 124 G HN 0.186 nan 8.290 nan 0.000 0.527 125 W N 0.967 122.311 121.300 0.073 0.000 2.347 125 W HA 0.554 5.216 4.660 0.003 0.000 0.333 125 W C 0.577 177.038 176.519 -0.098 0.000 1.383 125 W CA 0.151 57.460 57.345 -0.059 0.000 1.283 125 W CB 0.324 29.769 29.460 -0.026 0.000 1.253 125 W HN 0.760 nan 8.180 nan 0.000 0.563 126 A N 4.814 127.567 122.820 -0.111 0.000 2.365 126 A HA 0.807 5.129 4.320 0.004 0.000 0.318 126 A C -1.958 175.463 177.584 -0.271 0.000 1.091 126 A CA -0.628 51.373 52.037 -0.060 0.000 0.763 126 A CB 0.869 19.859 19.000 -0.016 0.000 1.248 126 A HN 0.454 nan 8.150 nan 0.000 0.442 127 Y N 1.136 121.510 120.300 0.124 0.000 2.446 127 Y HA 0.431 4.983 4.550 0.004 0.000 0.345 127 Y C 0.275 176.209 175.900 0.056 0.000 0.984 127 Y CA -0.914 57.249 58.100 0.106 0.000 1.058 127 Y CB 1.688 40.264 38.460 0.193 0.000 1.220 127 Y HN 0.862 nan 8.280 nan 0.000 0.455 128 D N 1.384 121.866 120.400 0.137 0.000 2.433 128 D HA 0.053 4.695 4.640 0.004 0.000 0.255 128 D C 1.175 177.547 176.300 0.121 0.000 1.226 128 D CA -0.485 53.541 54.000 0.045 0.000 1.015 128 D CB 0.604 41.410 40.800 0.010 0.000 1.091 128 D HN 0.638 nan 8.370 nan 0.000 0.527 129 I N -3.825 116.770 120.570 0.041 0.000 3.083 129 I HA 0.026 4.198 4.170 0.004 0.000 0.273 129 I C 1.454 177.807 176.117 0.393 0.000 1.297 129 I CA 0.882 62.309 61.300 0.211 0.000 1.452 129 I CB -0.414 37.636 38.000 0.083 0.000 1.078 129 I HN 0.307 nan 8.210 nan 0.000 0.484 130 A N 1.300 124.245 122.820 0.208 0.000 2.275 130 A HA 0.455 4.777 4.320 0.004 0.000 0.212 130 A C 1.931 179.430 177.584 -0.142 0.000 1.201 130 A CA 0.525 52.645 52.037 0.138 0.000 0.843 130 A CB -0.624 18.413 19.000 0.062 0.000 0.873 130 A HN 0.803 nan 8.150 nan 0.000 0.492 131 G N -0.260 108.306 108.800 -0.391 0.000 2.148 131 G HA2 -0.242 3.720 3.960 0.004 0.000 0.254 131 G HA3 -0.242 3.720 3.960 0.004 0.000 0.254 131 G C -0.137 174.592 174.900 -0.284 0.000 0.981 131 G CA 0.145 44.642 45.100 -1.005 0.000 0.670 131 G HN 0.509 nan 8.290 nan 0.000 0.528 132 N N -0.066 118.598 118.700 -0.060 0.000 2.518 132 N HA 0.423 5.165 4.740 0.004 0.000 0.283 132 N C 0.076 175.636 175.510 0.083 0.000 1.119 132 N CA -0.499 52.560 53.050 0.014 0.000 0.983 132 N CB 1.708 40.179 38.487 -0.027 0.000 1.139 132 N HN 0.247 nan 8.380 nan 0.000 0.465 133 L N 2.813 124.051 121.223 0.025 0.000 2.361 133 L HA 0.086 4.428 4.340 0.004 0.000 0.278 133 L C 0.816 177.537 176.870 -0.248 0.000 1.113 133 L CA 0.197 54.888 54.840 -0.249 0.000 0.849 133 L CB 0.577 42.502 42.059 -0.224 0.000 1.155 133 L HN 0.475 nan 8.230 nan 0.000 0.452 134 V N 1.198 120.947 119.914 -0.274 0.000 3.502 134 V HA 0.482 4.604 4.120 0.004 0.000 0.288 134 V C 0.264 176.223 176.094 -0.224 0.000 1.461 134 V CA -0.004 62.175 62.300 -0.201 0.000 1.029 134 V CB -0.512 31.236 31.823 -0.125 0.000 0.843 134 V HN 0.843 nan 8.190 nan 0.000 0.438 135 N N -0.298 118.224 118.700 -0.297 0.000 2.542 135 N HA 0.567 5.309 4.740 0.004 0.000 0.288 135 N C -1.710 173.563 175.510 -0.395 0.000 1.115 135 N CA -0.266 52.622 53.050 -0.270 0.000 0.924 135 N CB 2.519 40.902 38.487 -0.174 0.000 1.526 135 N HN 0.033 nan 8.380 nan 0.000 0.515 136 V N 4.695 124.325 119.914 -0.473 0.000 2.313 136 V HA 0.473 4.595 4.120 0.004 0.000 0.278 136 V C -2.063 173.830 176.094 -0.334 0.000 1.017 136 V CA -1.663 60.226 62.300 -0.686 0.000 0.823 136 V CB 1.201 32.363 31.823 -1.102 0.000 1.010 136 V HN 0.651 nan 8.190 nan 0.000 0.443 137 P HA 0.156 nan 4.420 nan 0.000 0.265 137 P C 0.088 177.423 177.300 0.058 0.000 1.187 137 P CA 0.214 63.238 63.100 -0.126 0.000 0.766 137 P CB 0.016 31.701 31.700 -0.024 0.000 0.820 138 F N -0.284 119.699 119.950 0.054 0.000 3.084 138 F HA -0.240 4.289 4.527 0.004 0.000 0.286 138 F C 1.677 177.574 175.800 0.161 0.000 0.855 138 F CA 1.183 59.238 58.000 0.091 0.000 1.091 138 F CB -2.275 36.788 39.000 0.105 0.000 1.177 138 F HN 0.437 nan 8.300 nan 0.000 0.542 139 E N 1.044 121.338 120.200 0.157 0.000 2.085 139 E HA -0.282 4.070 4.350 0.004 0.000 0.194 139 E C 2.316 179.041 176.600 0.208 0.000 0.994 139 E CA 1.762 58.244 56.400 0.137 0.000 0.801 139 E CB -0.060 29.567 29.700 -0.121 0.000 0.743 139 E HN 0.606 nan 8.360 nan 0.000 0.453 140 K N 0.221 120.699 120.400 0.130 0.000 2.103 140 K HA -0.177 4.145 4.320 0.004 0.000 0.204 140 K C 1.586 178.259 176.600 0.122 0.000 1.052 140 K CA 1.671 58.021 56.287 0.104 0.000 0.945 140 K CB 0.081 32.618 32.500 0.062 0.000 0.722 140 K HN 0.029 nan 8.250 nan 0.000 0.443 141 E N -0.072 120.229 120.200 0.169 0.000 2.230 141 E HA 0.010 4.363 4.350 0.004 0.000 0.192 141 E C 1.396 178.033 176.600 0.061 0.000 0.987 141 E CA 1.074 57.548 56.400 0.123 0.000 0.841 141 E CB 0.316 30.122 29.700 0.176 0.000 0.783 141 E HN 0.449 nan 8.360 nan 0.000 0.481 142 A N -1.054 121.817 122.820 0.086 0.000 2.211 142 A HA 0.244 4.566 4.320 0.004 0.000 0.208 142 A C 1.126 178.577 177.584 -0.222 0.000 1.250 142 A CA -0.122 51.844 52.037 -0.117 0.000 0.935 142 A CB 0.126 18.992 19.000 -0.224 0.000 0.982 142 A HN 0.172 nan 8.150 nan 0.000 0.490 143 F N -0.173 119.732 119.950 -0.076 0.000 2.720 143 F HA 0.208 4.738 4.527 0.004 0.000 0.301 143 F C 1.011 176.818 175.800 0.012 0.000 1.103 143 F CA -0.055 57.879 58.000 -0.109 0.000 1.291 143 F CB 0.560 39.405 39.000 -0.260 0.000 1.086 143 F HN 0.411 nan 8.300 nan 0.000 0.592 144 C N -2.869 116.538 119.300 0.177 0.000 3.323 144 C HA 0.562 5.025 4.460 0.004 0.000 0.324 144 C C 0.690 175.726 174.990 0.076 0.000 1.428 144 C CA -0.790 58.308 59.018 0.133 0.000 1.368 144 C CB 1.224 29.049 27.740 0.142 0.000 1.731 144 C HN 0.178 nan 8.230 nan 0.000 0.455 145 D N 0.091 120.527 120.400 0.061 0.000 2.429 145 D HA 0.148 4.790 4.640 0.004 0.000 0.242 145 D C 1.648 177.970 176.300 0.036 0.000 1.076 145 D CA 1.339 55.362 54.000 0.039 0.000 0.955 145 D CB 0.182 41.002 40.800 0.032 0.000 1.076 145 D HN 0.694 nan 8.370 nan 0.000 0.448 146 K N -0.764 119.656 120.400 0.034 0.000 2.350 146 K HA 0.169 4.492 4.320 0.004 0.000 0.196 146 K C 0.241 176.857 176.600 0.026 0.000 1.084 146 K CA 0.168 56.471 56.287 0.026 0.000 0.967 146 K CB 0.990 33.502 32.500 0.020 0.000 0.950 146 K HN 0.156 nan 8.250 nan 0.000 0.512 147 K N 0.789 121.208 120.400 0.032 0.000 2.556 147 K HA 0.281 4.603 4.320 0.004 0.000 0.274 147 K C -1.359 175.265 176.600 0.039 0.000 0.966 147 K CA -0.791 55.513 56.287 0.027 0.000 0.865 147 K CB 1.669 34.178 32.500 0.015 0.000 1.444 147 K HN -0.192 nan 8.250 nan 0.000 0.433 148 E N 0.337 120.555 120.200 0.031 0.000 2.608 148 E HA 0.022 4.374 4.350 0.004 0.000 0.259 148 E C 0.703 177.323 176.600 0.033 0.000 0.951 148 E CA 1.665 58.088 56.400 0.037 0.000 0.945 148 E CB 0.072 29.771 29.700 -0.001 0.000 0.916 148 E HN 0.912 nan 8.360 nan 0.000 0.477 149 G N 3.672 112.511 108.800 0.065 0.000 2.176 149 G HA2 -0.310 3.652 3.960 0.004 0.000 0.253 149 G HA3 -0.310 3.652 3.960 0.004 0.000 0.253 149 G C 0.568 175.507 174.900 0.066 0.000 0.979 149 G CA 0.493 45.623 45.100 0.050 0.000 0.641 149 G HN 0.748 nan 8.290 nan 0.000 0.530 150 D N -0.431 120.012 120.400 0.071 0.000 2.349 150 D HA 0.165 4.808 4.640 0.004 0.000 0.224 150 D C 1.420 177.761 176.300 0.069 0.000 1.029 150 D CA 0.727 54.761 54.000 0.057 0.000 0.879 150 D CB -0.682 40.144 40.800 0.043 0.000 0.906 150 D HN 0.336 nan 8.370 nan 0.000 0.528 151 C N -0.072 119.289 119.300 0.102 0.000 2.742 151 C HA 0.725 5.187 4.460 0.004 0.000 0.283 151 C C 1.699 176.776 174.990 0.145 0.000 1.451 151 C CA -0.104 58.978 59.018 0.106 0.000 1.785 151 C CB -0.488 27.312 27.740 0.101 0.000 2.664 151 C HN 0.590 nan 8.230 nan 0.000 0.544 152 G N 1.031 109.919 108.800 0.148 0.000 2.194 152 G HA2 -0.264 3.699 3.960 0.004 0.000 0.236 152 G HA3 -0.264 3.699 3.960 0.004 0.000 0.236 152 G C -0.068 174.992 174.900 0.268 0.000 0.987 152 G CA 0.069 45.272 45.100 0.172 0.000 0.635 152 G HN 0.499 nan 8.290 nan 0.000 0.520 153 F N 2.850 122.897 119.950 0.162 0.000 2.385 153 F HA 0.650 5.179 4.527 0.004 0.000 0.360 153 F C -0.916 174.958 175.800 0.123 0.000 1.122 153 F CA -1.369 56.752 58.000 0.202 0.000 1.090 153 F CB 1.199 40.341 39.000 0.236 0.000 1.150 153 F HN -0.038 nan 8.300 nan 0.000 0.472 154 D N 6.521 126.583 120.400 -0.563 0.000 2.549 154 D HA 0.176 4.818 4.640 0.004 0.000 0.251 154 D C 0.606 176.522 176.300 -0.640 0.000 1.153 154 D CA -0.386 53.320 54.000 -0.490 0.000 0.861 154 D CB 2.075 42.743 40.800 -0.220 0.000 1.207 154 D HN 0.599 nan 8.370 nan 0.000 0.543 155 K N 1.086 121.106 120.400 -0.634 0.000 2.211 155 K HA -0.151 4.171 4.320 0.004 0.000 0.204 155 K C 1.712 178.180 176.600 -0.221 0.000 1.047 155 K CA 1.037 57.057 56.287 -0.446 0.000 0.935 155 K CB 0.135 32.427 32.500 -0.347 0.000 0.728 155 K HN 0.364 nan 8.250 nan 0.000 0.452 156 A N 1.681 124.371 122.820 -0.215 0.000 2.070 156 A HA -0.185 4.137 4.320 0.004 0.000 0.220 156 A C 1.344 178.810 177.584 -0.197 0.000 1.159 156 A CA 1.664 53.603 52.037 -0.163 0.000 0.656 156 A CB -0.194 18.719 19.000 -0.145 0.000 0.800 156 A HN 0.180 nan 8.150 nan 0.000 0.453 157 D N -2.105 118.107 120.400 -0.313 0.000 2.347 157 D HA -0.025 4.617 4.640 0.004 0.000 0.213 157 D C -0.003 175.844 176.300 -0.754 0.000 0.985 157 D CA 0.617 54.252 54.000 -0.609 0.000 0.879 157 D CB -0.069 40.190 40.800 -0.902 0.000 0.919 157 D HN 0.765 nan 8.370 nan 0.000 0.526 158 W N 1.217 122.506 121.300 -0.019 0.000 1.513 158 W HA 0.465 5.127 4.660 0.004 0.000 0.311 158 W C 0.602 177.253 176.519 0.221 0.000 0.821 158 W CA -0.772 56.659 57.345 0.143 0.000 2.622 158 W CB 0.749 30.361 29.460 0.252 0.000 1.907 158 W HN -0.260 nan 8.180 nan 0.000 0.562 159 G N 2.054 110.994 108.800 0.233 0.000 2.412 159 G HA2 0.593 4.555 3.960 0.004 0.000 0.318 159 G HA3 0.593 4.555 3.960 0.004 0.000 0.318 159 G C -2.317 172.671 174.900 0.146 0.000 1.146 159 G CA -1.307 43.924 45.100 0.218 0.000 0.882 159 G HN -0.234 nan 8.290 nan 0.000 0.501 160 P HA 0.143 nan 4.420 nan 0.000 0.272 160 P C -0.024 177.334 177.300 0.097 0.000 1.223 160 P CA -0.681 62.462 63.100 0.072 0.000 0.784 160 P CB 1.207 32.929 31.700 0.037 0.000 0.923 161 L N 2.274 123.558 121.223 0.102 0.000 2.525 161 L HA -0.016 4.327 4.340 0.004 0.000 0.278 161 L C 0.429 177.506 176.870 0.345 0.000 1.218 161 L CA 0.961 55.875 54.840 0.124 0.000 0.878 161 L CB -0.242 41.781 42.059 -0.061 0.000 1.127 161 L HN 0.274 nan 8.230 nan 0.000 0.492 162 Q N 3.985 123.975 119.800 0.317 0.000 2.222 162 Q HA 0.628 4.970 4.340 0.004 0.000 0.252 162 Q C -0.576 175.662 176.000 0.396 0.000 0.926 162 Q CA -0.486 55.531 55.803 0.357 0.000 0.899 162 Q CB 1.758 30.622 28.738 0.210 0.000 1.250 162 Q HN 0.836 nan 8.270 nan 0.000 0.441 163 A N 2.343 125.261 122.820 0.164 0.000 2.306 163 A HA 0.564 4.886 4.320 0.004 0.000 0.330 163 A C -0.230 177.321 177.584 -0.054 0.000 1.146 163 A CA -0.655 51.312 52.037 -0.117 0.000 0.827 163 A CB 0.695 19.277 19.000 -0.697 0.000 1.178 163 A HN 0.684 nan 8.150 nan 0.000 0.490 164 R N -0.115 120.326 120.500 -0.099 0.000 2.643 164 R HA 0.429 4.772 4.340 0.004 0.000 0.270 164 R C -1.016 175.333 176.300 0.082 0.000 1.061 164 R CA 0.008 56.103 56.100 -0.008 0.000 1.107 164 R CB 0.536 30.814 30.300 -0.036 0.000 0.999 164 R HN 0.373 nan 8.270 nan 0.000 0.460 165 V N 2.304 122.345 119.914 0.212 0.000 2.686 165 V HA 0.334 4.457 4.120 0.004 0.000 0.306 165 V C -0.473 175.762 176.094 0.234 0.000 1.065 165 V CA -0.711 61.731 62.300 0.237 0.000 0.894 165 V CB 1.929 33.819 31.823 0.112 0.000 1.004 165 V HN 0.786 nan 8.190 nan 0.000 0.424 166 E N 1.517 121.842 120.200 0.208 0.000 2.356 166 E HA 0.601 4.953 4.350 0.004 0.000 0.275 166 E C -0.987 175.644 176.600 0.051 0.000 0.904 166 E CA -0.779 55.624 56.400 0.005 0.000 0.757 166 E CB 2.843 32.382 29.700 -0.268 0.000 1.232 166 E HN 0.791 nan 8.360 nan 0.000 0.442 167 T N -1.155 113.416 114.554 0.029 0.000 2.925 167 T HA 0.512 4.864 4.350 0.004 0.000 0.285 167 T C -0.966 173.791 174.700 0.095 0.000 1.021 167 T CA -0.639 61.502 62.100 0.069 0.000 1.042 167 T CB 0.987 69.845 68.868 -0.017 0.000 1.037 167 T HN 0.520 nan 8.240 nan 0.000 0.481 168 Y N 1.477 121.801 120.300 0.040 0.000 2.327 168 Y HA 0.368 4.920 4.550 0.003 0.000 0.325 168 Y C 0.140 176.030 175.900 -0.017 0.000 0.999 168 Y CA -0.882 57.211 58.100 -0.011 0.000 1.195 168 Y CB 0.929 39.371 38.460 -0.030 0.000 1.132 168 Y HN 0.934 nan 8.280 nan 0.000 0.455 169 K N 5.069 125.118 120.400 -0.585 0.000 3.540 169 K HA -0.282 4.041 4.320 0.004 0.000 0.274 169 K C 0.991 177.441 176.600 -0.251 0.000 0.890 169 K CA 1.153 57.177 56.287 -0.437 0.000 0.701 169 K CB -1.549 30.589 32.500 -0.603 0.000 1.523 169 K HN 1.251 nan 8.250 nan 0.000 0.450 170 G N -0.574 108.058 108.800 -0.281 0.000 2.308 170 G HA2 -0.298 3.664 3.960 0.004 0.000 0.221 170 G HA3 -0.298 3.664 3.960 0.004 0.000 0.221 170 G C 0.153 174.684 174.900 -0.614 0.000 1.032 170 G CA 0.007 44.771 45.100 -0.561 0.000 0.623 170 G HN 0.245 nan 8.290 nan 0.000 0.506 171 L N 1.961 123.056 121.223 -0.213 0.000 2.331 171 L HA 0.555 4.897 4.340 0.004 0.000 0.278 171 L C 0.440 177.271 176.870 -0.065 0.000 1.106 171 L CA -0.844 53.929 54.840 -0.112 0.000 0.824 171 L CB 1.654 43.730 42.059 0.029 0.000 1.142 171 L HN 0.010 nan 8.230 nan 0.000 0.443 172 V N 4.058 123.890 119.914 -0.137 0.000 2.383 172 V HA 0.331 4.453 4.120 0.004 0.000 0.275 172 V C -0.170 175.843 176.094 -0.135 0.000 1.036 172 V CA -0.259 62.010 62.300 -0.052 0.000 0.889 172 V CB 0.737 32.542 31.823 -0.030 0.000 0.985 172 V HN 0.361 nan 8.190 nan 0.000 0.459 173 F N 2.633 122.629 119.950 0.077 0.000 2.507 173 F HA 0.854 5.383 4.527 0.003 0.000 0.327 173 F C 0.447 176.408 175.800 0.268 0.000 1.068 173 F CA -0.454 57.645 58.000 0.166 0.000 0.965 173 F CB 1.995 41.092 39.000 0.161 0.000 1.192 173 F HN 0.576 nan 8.300 nan 0.000 0.476 174 A N 2.071 125.125 122.820 0.391 0.000 2.515 174 A HA 0.746 5.068 4.320 0.004 0.000 0.296 174 A C -1.573 175.825 177.584 -0.311 0.000 1.094 174 A CA -0.648 51.437 52.037 0.080 0.000 0.718 174 A CB 1.932 20.821 19.000 -0.186 0.000 1.307 174 A HN 0.656 nan 8.150 nan 0.000 0.408 175 N N 0.144 118.403 118.700 -0.734 0.000 2.425 175 N HA 0.203 4.945 4.740 0.004 0.000 0.289 175 N C -0.488 174.662 175.510 -0.600 0.000 1.074 175 N CA -0.497 51.987 53.050 -0.944 0.000 0.905 175 N CB 1.124 38.482 38.487 -1.882 0.000 1.586 175 N HN 0.711 nan 8.380 nan 0.000 0.490 176 W N 0.422 121.583 121.300 -0.232 0.000 2.467 176 W HA 0.057 4.719 4.660 0.004 0.000 0.275 176 W C 0.695 177.141 176.519 -0.121 0.000 1.239 176 W CA -0.194 57.073 57.345 -0.130 0.000 1.266 176 W CB 0.293 29.715 29.460 -0.063 0.000 1.112 176 W HN 0.435 nan 8.180 nan 0.000 0.576 177 D N 0.963 121.396 120.400 0.054 0.000 2.339 177 D HA 0.053 4.695 4.640 0.004 0.000 0.241 177 D C -1.168 175.119 176.300 -0.021 0.000 1.183 177 D CA -2.204 51.841 54.000 0.075 0.000 0.859 177 D CB 1.353 42.256 40.800 0.171 0.000 1.067 177 D HN -0.099 nan 8.370 nan 0.000 0.484 178 P HA -0.127 nan 4.420 nan 0.000 0.221 178 P C 0.458 177.736 177.300 -0.037 0.000 1.145 178 P CA 0.969 64.066 63.100 -0.006 0.000 0.795 178 P CB 0.472 32.187 31.700 0.025 0.000 0.775 179 E N -0.712 119.474 120.200 -0.022 0.000 2.474 179 E HA 0.222 4.574 4.350 0.004 0.000 0.194 179 E C 0.893 177.227 176.600 -0.443 0.000 1.041 179 E CA -0.383 55.989 56.400 -0.047 0.000 0.874 179 E CB 0.159 29.972 29.700 0.188 0.000 0.914 179 E HN 0.194 nan 8.360 nan 0.000 0.498 180 A N 2.817 125.234 122.820 -0.671 0.000 2.346 180 A HA 0.276 4.598 4.320 0.004 0.000 0.252 180 A C -2.219 174.927 177.584 -0.730 0.000 1.089 180 A CA -1.122 50.096 52.037 -1.364 0.000 0.797 180 A CB -0.166 18.349 19.000 -0.809 0.000 1.047 180 A HN -0.101 nan 8.150 nan 0.000 0.494 181 P HA 0.152 nan 4.420 nan 0.000 0.274 181 P C -0.476 176.867 177.300 0.071 0.000 1.237 181 P CA -0.446 62.511 63.100 -0.237 0.000 0.793 181 P CB 0.362 31.923 31.700 -0.232 0.000 0.977 182 D N 1.403 121.819 120.400 0.028 0.000 2.354 182 D HA -0.074 4.569 4.640 0.004 0.000 0.238 182 D C 1.152 177.317 176.300 -0.226 0.000 1.250 182 D CA -0.444 53.565 54.000 0.014 0.000 0.911 182 D CB 0.661 41.418 40.800 -0.072 0.000 1.163 182 D HN 0.082 nan 8.370 nan 0.000 0.456 183 L N 0.954 121.735 121.223 -0.736 0.000 1.970 183 L HA -0.209 4.133 4.340 0.004 0.000 0.212 183 L C 2.419 178.981 176.870 -0.513 0.000 1.071 183 L CA 1.887 56.028 54.840 -1.166 0.000 0.751 183 L CB -0.808 40.488 42.059 -1.272 0.000 0.889 183 L HN 0.434 nan 8.230 nan 0.000 0.432 184 K N -1.373 118.824 120.400 -0.338 0.000 2.097 184 K HA -0.140 4.183 4.320 0.004 0.000 0.206 184 K C 1.891 178.417 176.600 -0.124 0.000 1.049 184 K CA 1.783 57.942 56.287 -0.213 0.000 0.933 184 K CB -0.386 32.042 32.500 -0.121 0.000 0.717 184 K HN 0.441 nan 8.250 nan 0.000 0.442 185 T N 0.596 115.089 114.554 -0.102 0.000 2.684 185 T HA -0.214 4.139 4.350 0.004 0.000 0.267 185 T C 1.589 176.275 174.700 -0.024 0.000 1.036 185 T CA 1.393 63.444 62.100 -0.083 0.000 1.148 185 T CB -0.467 68.331 68.868 -0.117 0.000 0.863 185 T HN 0.295 nan 8.240 nan 0.000 0.436 186 Y N 1.589 121.832 120.300 -0.094 0.000 2.256 186 Y HA -0.055 4.497 4.550 0.004 0.000 0.288 186 Y C 1.866 177.969 175.900 0.338 0.000 1.155 186 Y CA 1.074 59.283 58.100 0.182 0.000 1.203 186 Y CB -0.438 38.177 38.460 0.258 0.000 0.980 186 Y HN 0.151 nan 8.280 nan 0.000 0.530 187 L N -0.711 120.629 121.223 0.194 0.000 2.551 187 L HA -0.086 4.256 4.340 0.004 0.000 0.228 187 L C 1.842 178.782 176.870 0.116 0.000 1.153 187 L CA 0.829 55.666 54.840 -0.005 0.000 0.851 187 L CB -0.782 41.112 42.059 -0.275 0.000 0.959 187 L HN 0.344 nan 8.230 nan 0.000 0.451 188 S N 1.193 116.990 115.700 0.163 0.000 3.949 188 S HA -0.311 4.161 4.470 0.004 0.000 0.626 188 S C 0.689 175.394 174.600 0.174 0.000 2.168 188 S CA 1.697 60.020 58.200 0.205 0.000 4.124 188 S CB -0.980 62.431 63.200 0.352 0.000 0.220 188 S HN 0.748 nan 8.310 nan 0.000 0.750 189 D N 1.391 121.953 120.400 0.269 0.000 2.395 189 D HA 0.556 5.198 4.640 0.004 0.000 0.226 189 D C 0.856 177.330 176.300 0.291 0.000 1.146 189 D CA 0.747 54.902 54.000 0.260 0.000 0.830 189 D CB -0.397 40.582 40.800 0.299 0.000 0.958 189 D HN 0.713 nan 8.370 nan 0.000 0.501 190 A N -0.024 122.970 122.820 0.290 0.000 2.218 190 A HA 0.169 4.491 4.320 0.004 0.000 0.209 190 A C 2.078 179.732 177.584 0.117 0.000 1.168 190 A CA 0.008 52.199 52.037 0.257 0.000 0.804 190 A CB -0.393 18.781 19.000 0.289 0.000 0.834 190 A HN 0.173 nan 8.150 nan 0.000 0.482 191 M N 0.039 119.641 119.600 0.003 0.000 2.159 191 M HA -0.100 4.383 4.480 0.004 0.000 0.263 191 M C -0.740 175.570 176.300 0.017 0.000 1.063 191 M CA 1.669 56.933 55.300 -0.059 0.000 1.110 191 M CB -1.285 31.250 32.600 -0.109 0.000 1.374 191 M HN 0.150 nan 8.290 nan 0.000 0.411 192 P HA -0.147 nan 4.420 nan 0.000 0.218 192 P C 0.866 178.020 177.300 -0.243 0.000 1.148 192 P CA 1.419 64.400 63.100 -0.197 0.000 0.822 192 P CB -0.278 31.184 31.700 -0.397 0.000 0.784 193 Y N -1.253 118.958 120.300 -0.149 0.000 2.242 193 Y HA -0.092 4.460 4.550 0.004 0.000 0.291 193 Y C 2.517 178.467 175.900 0.083 0.000 1.137 193 Y CA 1.082 59.111 58.100 -0.118 0.000 1.181 193 Y CB -1.060 37.273 38.460 -0.212 0.000 0.989 193 Y HN -0.125 nan 8.280 nan 0.000 0.527 194 M N -0.488 119.283 119.600 0.285 0.000 2.175 194 M HA -0.188 4.294 4.480 0.004 0.000 0.264 194 M C 1.277 177.709 176.300 0.219 0.000 1.063 194 M CA 1.440 56.948 55.300 0.348 0.000 1.119 194 M CB -0.285 32.484 32.600 0.281 0.000 1.377 194 M HN 0.085 nan 8.290 nan 0.000 0.415 195 D N 0.388 120.878 120.400 0.151 0.000 2.265 195 D HA -0.113 4.530 4.640 0.004 0.000 0.208 195 D C 2.037 178.346 176.300 0.014 0.000 0.977 195 D CA 0.982 55.024 54.000 0.071 0.000 0.871 195 D CB -0.321 40.488 40.800 0.016 0.000 0.925 195 D HN 0.143 nan 8.370 nan 0.000 0.485 196 V N 0.597 120.525 119.914 0.022 0.000 2.380 196 V HA -0.266 3.857 4.120 0.004 0.000 0.251 196 V C 2.284 178.451 176.094 0.123 0.000 1.063 196 V CA 1.623 63.928 62.300 0.009 0.000 1.055 196 V CB -0.329 31.529 31.823 0.058 0.000 0.657 196 V HN 0.271 nan 8.190 nan 0.000 0.455 197 M N -1.517 118.205 119.600 0.203 0.000 2.556 197 M HA 0.141 4.623 4.480 0.004 0.000 0.264 197 M C 1.759 178.111 176.300 0.087 0.000 1.163 197 M CA 1.316 56.749 55.300 0.221 0.000 1.186 197 M CB 0.280 32.994 32.600 0.189 0.000 1.321 197 M HN 0.202 nan 8.290 nan 0.000 0.485 198 L N -0.805 120.443 121.223 0.042 0.000 2.529 198 L HA 0.072 4.414 4.340 0.004 0.000 0.223 198 L C 0.415 177.266 176.870 -0.031 0.000 1.113 198 L CA 0.338 55.179 54.840 0.003 0.000 0.861 198 L CB 0.073 42.138 42.059 0.011 0.000 1.012 198 L HN 0.194 nan 8.230 nan 0.000 0.461 199 D N -0.544 119.835 120.400 -0.036 0.000 2.740 199 D HA 0.101 4.743 4.640 0.004 0.000 0.301 199 D C 1.424 177.672 176.300 -0.087 0.000 1.408 199 D CA -0.041 53.914 54.000 -0.074 0.000 0.808 199 D CB 0.396 41.145 40.800 -0.085 0.000 1.128 199 D HN -0.036 nan 8.370 nan 0.000 0.465 200 R N -0.732 119.717 120.500 -0.084 0.000 2.235 200 R HA 0.065 4.407 4.340 0.004 0.000 0.213 200 R C 0.690 176.929 176.300 -0.102 0.000 1.059 200 R CA 0.672 56.697 56.100 -0.124 0.000 0.997 200 R CB 0.273 30.489 30.300 -0.140 0.000 0.884 200 R HN 0.078 nan 8.270 nan 0.000 0.462 201 T N -0.488 114.024 114.554 -0.070 0.000 2.932 201 T HA 0.016 4.368 4.350 0.004 0.000 0.318 201 T C 0.607 175.275 174.700 -0.052 0.000 1.265 201 T CA -0.849 61.217 62.100 -0.056 0.000 1.036 201 T CB 1.844 70.696 68.868 -0.027 0.000 1.209 201 T HN 0.183 nan 8.240 nan 0.000 0.484 202 E N 2.573 122.743 120.200 -0.050 0.000 2.209 202 E HA -0.103 4.249 4.350 0.004 0.000 0.196 202 E C 1.705 178.281 176.600 -0.040 0.000 0.993 202 E CA 1.634 58.005 56.400 -0.049 0.000 0.819 202 E CB -0.568 29.105 29.700 -0.044 0.000 0.745 202 E HN 0.666 nan 8.360 nan 0.000 0.477 203 A N 1.459 124.262 122.820 -0.028 0.000 2.119 203 A HA 0.262 4.584 4.320 0.004 0.000 0.217 203 A C 1.378 178.951 177.584 -0.019 0.000 1.153 203 A CA 1.312 53.337 52.037 -0.019 0.000 0.692 203 A CB -0.795 18.201 19.000 -0.008 0.000 0.799 203 A HN 0.653 nan 8.150 nan 0.000 0.458 204 G N -1.473 107.312 108.800 -0.025 0.000 2.782 204 G HA2 0.045 4.007 3.960 0.004 0.000 0.228 204 G HA3 0.045 4.007 3.960 0.004 0.000 0.228 204 G C 0.113 175.017 174.900 0.006 0.000 1.372 204 G CA 0.168 45.258 45.100 -0.016 0.000 0.862 204 G HN 1.558 nan 8.290 nan 0.000 0.547 205 T N -1.993 112.591 114.554 0.049 0.000 2.937 205 T HA 0.802 5.154 4.350 0.004 0.000 0.283 205 T C -0.100 174.587 174.700 -0.021 0.000 1.012 205 T CA 0.325 62.438 62.100 0.021 0.000 0.997 205 T CB 2.149 71.044 68.868 0.046 0.000 1.136 205 T HN 1.531 nan 8.240 nan 0.000 0.551 206 E N -0.264 119.809 120.200 -0.211 0.000 2.383 206 E HA 0.610 4.963 4.350 0.004 0.000 0.275 206 E C -1.405 174.915 176.600 -0.466 0.000 0.918 206 E CA -1.639 54.543 56.400 -0.363 0.000 0.764 206 E CB 1.915 31.509 29.700 -0.176 0.000 1.252 206 E HN 0.849 nan 8.360 nan 0.000 0.449 207 A N 3.491 125.965 122.820 -0.576 0.000 2.289 207 A HA 0.441 4.764 4.320 0.004 0.000 0.298 207 A C 0.272 177.759 177.584 -0.162 0.000 1.208 207 A CA -0.777 51.051 52.037 -0.348 0.000 0.845 207 A CB 0.084 18.724 19.000 -0.600 0.000 1.125 207 A HN 0.621 nan 8.150 nan 0.000 0.517 208 I N 2.310 122.854 120.570 -0.043 0.000 2.815 208 I HA 0.057 4.230 4.170 0.004 0.000 0.291 208 I C 1.433 177.570 176.117 0.033 0.000 1.209 208 I CA 0.314 61.615 61.300 0.002 0.000 1.431 208 I CB 0.373 38.398 38.000 0.041 0.000 1.351 208 I HN 0.747 nan 8.210 nan 0.000 0.585 209 G N 3.637 112.450 108.800 0.021 0.000 2.483 209 G HA2 0.463 4.425 3.960 0.004 0.000 0.248 209 G HA3 0.463 4.425 3.960 0.004 0.000 0.248 209 G C 0.273 175.204 174.900 0.052 0.000 1.248 209 G CA 0.225 45.344 45.100 0.033 0.000 0.838 209 G HN 1.181 nan 8.290 nan 0.000 0.566 210 G N 0.570 109.399 108.800 0.048 0.000 3.224 210 G HA2 -0.081 3.881 3.960 0.004 0.000 0.684 210 G HA3 -0.081 3.881 3.960 0.004 0.000 0.684 210 G C -0.364 174.584 174.900 0.080 0.000 1.180 210 G CA -0.683 44.440 45.100 0.038 0.000 1.099 210 G HN 0.776 nan 8.290 nan 0.000 0.476 211 I N 2.262 122.846 120.570 0.022 0.000 2.352 211 I HA 0.271 4.443 4.170 0.004 0.000 0.290 211 I C 0.823 176.951 176.117 0.019 0.000 1.036 211 I CA -0.328 61.008 61.300 0.060 0.000 1.336 211 I CB 1.597 39.554 38.000 -0.072 0.000 1.407 211 I HN 0.578 nan 8.210 nan 0.000 0.497 212 Q N 7.267 127.152 119.800 0.141 0.000 2.257 212 Q HA 0.375 4.717 4.340 0.004 0.000 0.255 212 Q C -1.242 174.898 176.000 0.233 0.000 0.920 212 Q CA -0.644 55.261 55.803 0.170 0.000 0.927 212 Q CB 1.196 30.072 28.738 0.229 0.000 1.229 212 Q HN 0.522 nan 8.270 nan 0.000 0.433 213 K N 4.238 124.717 120.400 0.130 0.000 2.345 213 K HA 0.550 4.872 4.320 0.004 0.000 0.255 213 K C -1.498 175.331 176.600 0.382 0.000 0.934 213 K CA -0.492 55.821 56.287 0.043 0.000 0.801 213 K CB 1.302 33.542 32.500 -0.432 0.000 1.137 213 K HN 0.603 nan 8.250 nan 0.000 0.424 214 W N -0.066 121.319 121.300 0.141 0.000 3.074 214 W HA 0.614 5.276 4.660 0.003 0.000 0.332 214 W C -1.947 174.703 176.519 0.218 0.000 1.253 214 W CA -1.092 56.345 57.345 0.153 0.000 1.180 214 W CB 0.523 30.063 29.460 0.133 0.000 1.445 214 W HN 0.109 nan 8.180 nan 0.000 0.573 215 V N 3.382 123.486 119.914 0.316 0.000 2.384 215 V HA 0.462 4.584 4.120 0.004 0.000 0.287 215 V C -0.135 176.097 176.094 0.230 0.000 1.020 215 V CA -0.830 61.587 62.300 0.196 0.000 0.850 215 V CB 0.914 32.844 31.823 0.178 0.000 0.987 215 V HN 0.518 nan 8.190 nan 0.000 0.436 216 I N 6.907 127.585 120.570 0.179 0.000 2.389 216 I HA 0.381 4.553 4.170 0.004 0.000 0.288 216 I C -2.267 173.958 176.117 0.180 0.000 0.999 216 I CA -2.072 59.367 61.300 0.231 0.000 1.129 216 I CB 2.728 40.919 38.000 0.317 0.000 1.288 216 I HN 0.407 nan 8.210 nan 0.000 0.444 217 P HA 0.095 nan 4.420 nan 0.000 0.230 217 P C -0.520 176.851 177.300 0.119 0.000 1.791 217 P CA -0.084 63.083 63.100 0.111 0.000 1.020 217 P CB -0.400 31.351 31.700 0.085 0.000 1.977 218 C N -0.164 119.226 119.300 0.150 0.000 3.236 218 C HA 0.533 4.996 4.460 0.004 0.000 0.312 218 C C -0.053 175.033 174.990 0.160 0.000 1.374 218 C CA -1.247 57.871 59.018 0.168 0.000 1.455 218 C CB 1.296 29.171 27.740 0.225 0.000 1.834 218 C HN 0.307 nan 8.230 nan 0.000 0.460 219 N N 1.453 120.279 118.700 0.209 0.000 2.518 219 N HA 0.063 4.805 4.740 0.004 0.000 0.266 219 N C 1.239 176.702 175.510 -0.078 0.000 1.196 219 N CA 0.160 53.248 53.050 0.064 0.000 0.947 219 N CB 0.693 39.125 38.487 -0.092 0.000 1.098 219 N HN 1.005 nan 8.380 nan 0.000 0.450 220 W N 4.772 126.033 121.300 -0.066 0.000 2.350 220 W HA -0.111 4.551 4.660 0.003 0.000 0.289 220 W C 0.809 177.111 176.519 -0.360 0.000 1.215 220 W CA 0.391 57.633 57.345 -0.171 0.000 1.236 220 W CB -0.550 28.945 29.460 0.057 0.000 1.130 220 W HN 0.519 nan 8.180 nan 0.000 0.541 221 K N 0.256 119.997 120.400 -1.098 0.000 2.211 221 K HA -0.099 4.223 4.320 0.004 0.000 0.203 221 K C 1.883 178.015 176.600 -0.781 0.000 1.050 221 K CA 1.534 57.142 56.287 -1.132 0.000 0.945 221 K CB -0.639 31.132 32.500 -1.214 0.000 0.732 221 K HN 0.107 nan 8.250 nan 0.000 0.451 222 F N 0.916 120.463 119.950 -0.672 0.000 2.134 222 F HA -0.215 4.314 4.527 0.003 0.000 0.299 222 F C 2.534 177.635 175.800 -1.166 0.000 1.097 222 F CA 1.034 58.522 58.000 -0.853 0.000 1.264 222 F CB -0.247 38.156 39.000 -0.995 0.000 1.001 222 F HN 0.046 nan 8.300 nan 0.000 0.479 223 A N -0.048 121.956 122.820 -1.360 0.000 1.874 223 A HA 0.074 4.396 4.320 0.004 0.000 0.214 223 A C 2.345 179.352 177.584 -0.962 0.000 1.189 223 A CA 1.216 52.186 52.037 -1.779 0.000 0.615 223 A CB -1.224 16.114 19.000 -2.770 0.000 0.830 223 A HN 0.269 nan 8.150 nan 0.000 0.443 224 A N -0.085 122.281 122.820 -0.757 0.000 1.865 224 A HA -0.244 4.079 4.320 0.004 0.000 0.217 224 A C 2.067 179.607 177.584 -0.073 0.000 1.191 224 A CA 1.943 53.881 52.037 -0.165 0.000 0.623 224 A CB -0.661 18.367 19.000 0.047 0.000 0.826 224 A HN 0.649 nan 8.150 nan 0.000 0.444 225 E N -0.720 119.345 120.200 -0.225 0.000 2.077 225 E HA -0.275 4.077 4.350 0.004 0.000 0.193 225 E C 2.237 178.832 176.600 -0.008 0.000 0.989 225 E CA 1.376 57.693 56.400 -0.137 0.000 0.800 225 E CB -0.184 29.437 29.700 -0.132 0.000 0.746 225 E HN 0.766 nan 8.360 nan 0.000 0.452 226 Q N -0.655 119.150 119.800 0.008 0.000 2.084 226 Q HA -0.167 4.175 4.340 0.004 0.000 0.202 226 Q C 1.717 177.768 176.000 0.086 0.000 0.978 226 Q CA 1.454 57.303 55.803 0.076 0.000 0.844 226 Q CB -0.067 28.790 28.738 0.198 0.000 0.898 226 Q HN 0.290 nan 8.270 nan 0.000 0.426 227 F N -0.855 119.141 119.950 0.077 0.000 2.661 227 F HA -0.067 4.462 4.527 0.004 0.000 0.298 227 F C 2.320 178.256 175.800 0.227 0.000 1.137 227 F CA 0.248 58.350 58.000 0.169 0.000 1.454 227 F CB -0.481 38.706 39.000 0.311 0.000 1.103 227 F HN 0.295 nan 8.300 nan 0.000 0.577 228 C N -1.620 117.861 119.300 0.302 0.000 2.486 228 C HA 0.023 4.485 4.460 0.004 0.000 0.279 228 C C 2.572 177.732 174.990 0.283 0.000 1.302 228 C CA 1.559 60.724 59.018 0.246 0.000 1.720 228 C CB -0.669 27.142 27.740 0.117 0.000 2.030 228 C HN 0.402 nan 8.230 nan 0.000 0.490 229 S N -1.587 114.209 115.700 0.160 0.000 2.800 229 S HA 0.166 4.638 4.470 0.004 0.000 0.266 229 S C -0.523 174.103 174.600 0.043 0.000 1.029 229 S CA -0.012 58.278 58.200 0.151 0.000 1.302 229 S CB -0.242 62.992 63.200 0.058 0.000 1.212 229 S HN 0.640 nan 8.310 nan 0.000 0.683 230 D N 1.734 122.041 120.400 -0.154 0.000 2.485 230 D HA 0.318 4.960 4.640 0.004 0.000 0.256 230 D C 0.562 176.890 176.300 0.047 0.000 1.141 230 D CA -0.314 53.703 54.000 0.028 0.000 0.942 230 D CB 0.807 41.672 40.800 0.107 0.000 1.003 230 D HN 0.233 nan 8.370 nan 0.000 0.507 231 M N 2.672 122.298 119.600 0.043 0.000 2.447 231 M HA 0.059 4.541 4.480 0.004 0.000 0.264 231 M C 1.286 177.795 176.300 0.348 0.000 1.095 231 M CA 0.829 56.201 55.300 0.121 0.000 1.125 231 M CB -0.290 32.291 32.600 -0.033 0.000 1.389 231 M HN 0.484 nan 8.290 nan 0.000 0.459 232 Y N 0.429 120.897 120.300 0.280 0.000 2.102 232 Y HA -0.437 4.115 4.550 0.003 0.000 0.280 232 Y C 2.646 178.554 175.900 0.013 0.000 1.178 232 Y CA 2.161 60.331 58.100 0.115 0.000 1.146 232 Y CB -0.365 38.141 38.460 0.077 0.000 0.968 232 Y HN 0.561 nan 8.280 nan 0.000 0.504 233 H N -0.870 118.221 119.070 0.035 0.000 2.456 233 H HA -0.090 4.469 4.556 0.004 0.000 0.296 233 H C 1.909 177.209 175.328 -0.045 0.000 1.079 233 H CA 1.308 57.291 56.048 -0.109 0.000 1.322 233 H CB -0.573 29.158 29.762 -0.052 0.000 1.388 233 H HN 0.432 nan 8.280 nan 0.000 0.538 234 A N 0.971 123.349 122.820 -0.737 0.000 2.072 234 A HA 0.177 4.500 4.320 0.004 0.000 0.216 234 A C 2.601 180.215 177.584 0.050 0.000 1.156 234 A CA 0.657 52.542 52.037 -0.253 0.000 0.701 234 A CB -0.652 18.295 19.000 -0.089 0.000 0.816 234 A HN 0.563 nan 8.150 nan 0.000 0.458 235 G N -0.798 108.077 108.800 0.124 0.000 2.985 235 G HA2 0.242 4.205 3.960 0.004 0.000 0.209 235 G HA3 0.242 4.205 3.960 0.004 0.000 0.209 235 G C 1.030 175.896 174.900 -0.056 0.000 1.165 235 G CA 1.402 46.613 45.100 0.186 0.000 0.776 235 G HN 0.603 nan 8.290 nan 0.000 0.541 236 T N -3.112 111.347 114.554 -0.158 0.000 2.709 236 T HA 0.303 4.655 4.350 0.004 0.000 0.174 236 T C 1.951 176.563 174.700 -0.147 0.000 0.774 236 T CA -0.170 61.806 62.100 -0.206 0.000 1.309 236 T CB 0.242 68.881 68.868 -0.382 0.000 2.586 236 T HN -0.112 nan 8.240 nan 0.000 0.401 237 M N 0.884 120.378 119.600 -0.178 0.000 2.552 237 M HA 0.250 4.732 4.480 0.004 0.000 0.264 237 M C 2.570 178.777 176.300 -0.154 0.000 1.159 237 M CA 0.540 55.753 55.300 -0.145 0.000 1.176 237 M CB -0.509 32.001 32.600 -0.151 0.000 1.327 237 M HN 0.355 nan 8.290 nan 0.000 0.481 238 S N -0.199 115.376 115.700 -0.208 0.000 2.399 238 S HA -0.112 4.360 4.470 0.004 0.000 0.231 238 S C 1.206 175.585 174.600 -0.367 0.000 1.022 238 S CA 1.102 59.114 58.200 -0.314 0.000 0.983 238 S CB -0.243 62.729 63.200 -0.380 0.000 0.803 238 S HN 0.425 nan 8.310 nan 0.000 0.480 239 H N -0.027 119.018 119.070 -0.041 0.000 2.512 239 H HA 0.376 4.934 4.556 0.003 0.000 0.276 239 H C 1.281 176.522 175.328 -0.145 0.000 1.126 239 H CA -0.302 55.689 56.048 -0.095 0.000 1.060 239 H CB -0.188 29.630 29.762 0.093 0.000 1.646 239 H HN 0.270 nan 8.280 nan 0.000 0.571 240 L N 0.523 121.727 121.223 -0.031 0.000 2.042 240 L HA -0.211 4.131 4.340 0.004 0.000 0.210 240 L C 2.446 179.258 176.870 -0.096 0.000 1.076 240 L CA 1.967 56.776 54.840 -0.051 0.000 0.749 240 L CB -0.322 41.701 42.059 -0.060 0.000 0.893 240 L HN 0.265 nan 8.230 nan 0.000 0.432 241 S N -0.665 114.956 115.700 -0.132 0.000 2.436 241 S HA -0.028 4.444 4.470 0.004 0.000 0.228 241 S C 2.049 176.498 174.600 -0.250 0.000 1.014 241 S CA 0.558 58.665 58.200 -0.155 0.000 0.950 241 S CB -0.590 62.526 63.200 -0.138 0.000 0.784 241 S HN 0.401 nan 8.310 nan 0.000 0.504 242 G N 1.777 110.330 108.800 -0.411 0.000 2.421 242 G HA2 -0.109 3.854 3.960 0.004 0.000 0.216 242 G HA3 -0.109 3.854 3.960 0.004 0.000 0.216 242 G C 1.422 175.939 174.900 -0.639 0.000 1.171 242 G CA 0.994 45.560 45.100 -0.889 0.000 0.775 242 G HN 0.446 nan 8.290 nan 0.000 0.543 243 V N 0.798 120.523 119.914 -0.314 0.000 2.295 243 V HA -0.148 3.975 4.120 0.004 0.000 0.246 243 V C 2.709 178.784 176.094 -0.031 0.000 1.049 243 V CA 1.674 63.970 62.300 -0.007 0.000 1.024 243 V CB -0.491 31.365 31.823 0.055 0.000 0.648 243 V HN 0.353 nan 8.190 nan 0.000 0.447 244 L N 1.157 122.335 121.223 -0.074 0.000 2.043 244 L HA -0.151 4.191 4.340 0.004 0.000 0.212 244 L C 2.427 179.262 176.870 -0.058 0.000 1.075 244 L CA 2.390 57.195 54.840 -0.058 0.000 0.752 244 L CB -0.953 41.065 42.059 -0.068 0.000 0.891 244 L HN 0.244 nan 8.230 nan 0.000 0.432 245 A N -0.822 121.943 122.820 -0.092 0.000 2.076 245 A HA -0.086 4.237 4.320 0.004 0.000 0.220 245 A C 2.169 179.738 177.584 -0.026 0.000 1.160 245 A CA 1.484 53.479 52.037 -0.071 0.000 0.653 245 A CB -1.300 17.635 19.000 -0.109 0.000 0.801 245 A HN 0.562 nan 8.150 nan 0.000 0.455 246 G N -1.336 107.465 108.800 0.001 0.000 2.939 246 G HA2 0.375 4.338 3.960 0.004 0.000 0.210 246 G HA3 0.375 4.338 3.960 0.004 0.000 0.210 246 G C 0.475 175.385 174.900 0.017 0.000 1.160 246 G CA -0.296 44.823 45.100 0.032 0.000 0.770 246 G HN 0.377 nan 8.290 nan 0.000 0.543 247 L N 1.884 123.109 121.223 0.003 0.000 2.375 247 L HA 0.327 4.670 4.340 0.004 0.000 0.271 247 L C -1.649 175.218 176.870 -0.004 0.000 1.107 247 L CA -1.915 52.925 54.840 0.000 0.000 0.806 247 L CB 1.161 43.216 42.059 -0.006 0.000 1.146 247 L HN -0.024 nan 8.230 nan 0.000 0.447 248 P HA 0.130 nan 4.420 nan 0.000 0.272 248 P C -2.254 175.041 177.300 -0.008 0.000 1.223 248 P CA -1.387 61.710 63.100 -0.005 0.000 0.784 248 P CB 0.020 31.718 31.700 -0.003 0.000 0.923 249 P HA -0.200 nan 4.420 nan 0.000 0.217 249 P C 1.167 178.461 177.300 -0.010 0.000 1.148 249 P CA 1.634 64.728 63.100 -0.011 0.000 0.834 249 P CB -0.119 31.576 31.700 -0.009 0.000 0.783 250 E N -1.136 119.059 120.200 -0.008 0.000 2.435 250 E HA -0.002 4.350 4.350 0.004 0.000 0.195 250 E C 0.802 177.397 176.600 -0.008 0.000 1.029 250 E CA 0.470 56.865 56.400 -0.008 0.000 0.865 250 E CB -0.359 29.337 29.700 -0.006 0.000 0.833 250 E HN 0.325 nan 8.360 nan 0.000 0.510 251 M N 1.437 121.032 119.600 -0.009 0.000 2.578 251 M HA 0.325 4.807 4.480 0.004 0.000 0.321 251 M C -0.706 175.587 176.300 -0.012 0.000 1.182 251 M CA -0.869 54.426 55.300 -0.010 0.000 0.965 251 M CB 1.895 34.491 32.600 -0.008 0.000 1.694 251 M HN -0.099 nan 8.290 nan 0.000 0.461 252 D N -0.065 120.327 120.400 -0.013 0.000 2.714 252 D HA 0.361 5.003 4.640 0.004 0.000 0.278 252 D C -0.021 176.269 176.300 -0.016 0.000 1.102 252 D CA -0.806 53.184 54.000 -0.017 0.000 1.108 252 D CB 0.885 41.674 40.800 -0.017 0.000 1.444 252 D HN 0.562 nan 8.370 nan 0.000 0.568 253 L N -0.206 121.005 121.223 -0.020 0.000 2.551 253 L HA -0.005 4.337 4.340 0.004 0.000 0.228 253 L C 1.791 178.652 176.870 -0.016 0.000 1.153 253 L CA 1.401 56.230 54.840 -0.019 0.000 0.851 253 L CB -0.650 41.394 42.059 -0.024 0.000 0.959 253 L HN 0.698 nan 8.230 nan 0.000 0.451 254 T N -4.205 110.340 114.554 -0.015 0.000 3.118 254 T HA -0.113 4.239 4.350 0.004 0.000 0.260 254 T C 1.257 175.950 174.700 -0.011 0.000 1.139 254 T CA 0.460 62.553 62.100 -0.013 0.000 1.085 254 T CB -0.027 68.833 68.868 -0.012 0.000 0.934 254 T HN 0.425 nan 8.240 nan 0.000 0.518 255 Q N 0.279 120.072 119.800 -0.011 0.000 2.155 255 Q HA 0.357 4.699 4.340 0.004 0.000 0.220 255 Q C -1.013 174.980 176.000 -0.012 0.000 0.819 255 Q CA -0.432 55.365 55.803 -0.011 0.000 1.032 255 Q CB 0.625 29.357 28.738 -0.010 0.000 1.151 255 Q HN 0.395 nan 8.270 nan 0.000 0.487 256 I N 1.236 121.799 120.570 -0.013 0.000 2.362 256 I HA 0.220 4.392 4.170 0.004 0.000 0.289 256 I C 0.077 176.183 176.117 -0.019 0.000 0.994 256 I CA -1.099 60.191 61.300 -0.016 0.000 1.158 256 I CB 1.467 39.461 38.000 -0.011 0.000 1.315 256 I HN 0.091 nan 8.210 nan 0.000 0.451 257 Q N 3.792 123.576 119.800 -0.027 0.000 2.306 257 Q HA 0.336 4.679 4.340 0.004 0.000 0.241 257 Q C -0.489 175.491 176.000 -0.034 0.000 0.948 257 Q CA -0.749 55.038 55.803 -0.027 0.000 0.886 257 Q CB 1.330 30.049 28.738 -0.031 0.000 1.227 257 Q HN 0.498 nan 8.270 nan 0.000 0.457 258 L N 1.989 123.204 121.223 -0.014 0.000 2.467 258 L HA 0.226 4.568 4.340 0.004 0.000 0.270 258 L C -1.028 175.824 176.870 -0.030 0.000 1.205 258 L CA 0.618 55.457 54.840 -0.001 0.000 0.828 258 L CB 1.011 43.093 42.059 0.039 0.000 1.101 258 L HN 0.640 nan 8.230 nan 0.000 0.479 259 S N 5.092 120.767 115.700 -0.043 0.000 2.478 259 S HA 0.540 5.012 4.470 0.004 0.000 0.312 259 S C 0.303 174.998 174.600 0.158 0.000 1.094 259 S CA -0.803 57.282 58.200 -0.192 0.000 1.081 259 S CB 1.946 64.654 63.200 -0.820 0.000 1.007 259 S HN 0.694 nan 8.310 nan 0.000 0.475 260 K N 0.941 121.468 120.400 0.212 0.000 2.521 260 K HA 0.200 4.522 4.320 0.004 0.000 0.213 260 K C -0.283 176.541 176.600 0.373 0.000 1.223 260 K CA -0.064 56.457 56.287 0.389 0.000 1.013 260 K CB 0.434 33.123 32.500 0.315 0.000 1.017 260 K HN 0.506 nan 8.250 nan 0.000 0.591 261 N N 0.782 119.670 118.700 0.314 0.000 2.417 261 N HA 0.401 5.143 4.740 0.004 0.000 0.274 261 N C -0.710 174.969 175.510 0.282 0.000 0.987 261 N CA 0.234 53.461 53.050 0.295 0.000 0.912 261 N CB 1.721 40.343 38.487 0.226 0.000 1.177 261 N HN 0.234 nan 8.380 nan 0.000 0.490 262 G N 2.045 110.893 108.800 0.081 0.000 2.321 262 G HA2 0.255 4.218 3.960 0.004 0.000 0.296 262 G HA3 0.255 4.218 3.960 0.004 0.000 0.296 262 G C -1.785 172.841 174.900 -0.457 0.000 1.287 262 G CA -0.755 44.206 45.100 -0.232 0.000 0.846 262 G HN 0.593 nan 8.290 nan 0.000 0.508 263 N N -0.969 117.101 118.700 -1.051 0.000 2.732 263 N HA 0.634 5.376 4.740 0.004 0.000 0.259 263 N C -0.896 173.673 175.510 -1.567 0.000 1.402 263 N CA -0.804 51.626 53.050 -1.034 0.000 0.829 263 N CB 2.255 40.308 38.487 -0.723 0.000 1.495 263 N HN 0.888 nan 8.380 nan 0.000 0.511 264 Q N 0.035 119.277 119.800 -0.929 0.000 2.456 264 Q HA 0.608 4.950 4.340 0.004 0.000 0.283 264 Q C -1.833 174.032 176.000 -0.226 0.000 1.084 264 Q CA -0.870 54.543 55.803 -0.651 0.000 0.801 264 Q CB 2.131 30.649 28.738 -0.366 0.000 1.434 264 Q HN 0.530 nan 8.270 nan 0.000 0.419 265 F N 1.240 121.075 119.950 -0.192 0.000 2.520 265 F HA 0.605 5.134 4.527 0.004 0.000 0.322 265 F C -1.250 174.468 175.800 -0.137 0.000 1.103 265 F CA -0.928 56.986 58.000 -0.142 0.000 0.926 265 F CB 1.982 40.742 39.000 -0.399 0.000 1.154 265 F HN 0.715 nan 8.300 nan 0.000 0.453 266 R N 4.553 124.506 120.500 -0.911 0.000 2.310 266 R HA 0.468 4.811 4.340 0.004 0.000 0.324 266 R C -0.698 174.888 176.300 -1.189 0.000 0.955 266 R CA -0.503 55.081 56.100 -0.860 0.000 0.830 266 R CB 1.075 31.138 30.300 -0.395 0.000 1.154 266 R HN 0.893 nan 8.270 nan 0.000 0.458 267 S N 3.215 118.296 115.700 -1.032 0.000 2.572 267 S HA 0.102 4.574 4.470 0.004 0.000 0.279 267 S C 1.413 175.905 174.600 -0.181 0.000 1.341 267 S CA -0.099 57.834 58.200 -0.445 0.000 1.043 267 S CB 1.652 64.874 63.200 0.037 0.000 0.887 267 S HN 0.751 nan 8.310 nan 0.000 0.516 268 A N 2.203 125.050 122.820 0.045 0.000 1.978 268 A HA 0.067 4.389 4.320 0.004 0.000 0.220 268 A C 0.442 178.105 177.584 0.132 0.000 1.170 268 A CA 0.971 53.060 52.037 0.087 0.000 0.636 268 A CB -0.593 18.501 19.000 0.156 0.000 0.810 268 A HN 0.978 nan 8.150 nan 0.000 0.448 269 W N -3.108 118.127 121.300 -0.107 0.000 3.256 269 W HA 0.447 5.109 4.660 0.003 0.000 0.324 269 W C 0.525 176.764 176.519 -0.467 0.000 1.196 269 W CA 0.170 57.399 57.345 -0.194 0.000 1.206 269 W CB 1.146 30.547 29.460 -0.097 0.000 1.385 269 W HN 0.779 nan 8.180 nan 0.000 0.522 270 G N 1.933 109.716 108.800 -1.697 0.000 2.179 270 G HA2 0.169 4.131 3.960 0.004 0.000 0.220 270 G HA3 0.169 4.131 3.960 0.004 0.000 0.220 270 G C 0.988 174.584 174.900 -2.173 0.000 0.990 270 G CA 0.659 44.193 45.100 -2.610 0.000 0.646 270 G HN 2.232 nan 8.290 nan 0.000 0.517 271 G N -0.826 107.196 108.800 -1.297 0.000 2.179 271 G HA2 -0.246 3.716 3.960 0.004 0.000 0.260 271 G HA3 -0.246 3.716 3.960 0.004 0.000 0.260 271 G C 0.306 174.953 174.900 -0.422 0.000 0.977 271 G CA 0.914 45.519 45.100 -0.824 0.000 0.641 271 G HN 1.418 nan 8.290 nan 0.000 0.533 272 H N 0.557 119.523 119.070 -0.174 0.000 2.615 272 H HA 0.597 5.155 4.556 0.003 0.000 0.363 272 H C 0.761 176.029 175.328 -0.099 0.000 1.148 272 H CA 0.473 56.514 56.048 -0.012 0.000 1.401 272 H CB 1.334 31.145 29.762 0.083 0.000 1.461 272 H HN 0.782 nan 8.280 nan 0.000 0.588 273 G N -1.033 107.862 108.800 0.157 0.000 2.742 273 G HA2 0.581 4.544 3.960 0.004 0.000 0.296 273 G HA3 0.581 4.544 3.960 0.004 0.000 0.296 273 G C -1.581 173.415 174.900 0.160 0.000 1.436 273 G CA -0.085 45.050 45.100 0.059 0.000 0.928 273 G HN 0.804 nan 8.290 nan 0.000 0.520 274 A N -0.256 122.656 122.820 0.154 0.000 2.556 274 A HA 1.036 5.358 4.320 0.004 0.000 0.294 274 A C -0.099 177.423 177.584 -0.104 0.000 1.091 274 A CA -0.156 51.906 52.037 0.042 0.000 0.704 274 A CB 2.009 21.079 19.000 0.117 0.000 1.300 274 A HN 2.135 nan 8.150 nan 0.000 0.406 275 G N -1.092 107.340 108.800 -0.613 0.000 2.690 275 G HA2 0.776 4.739 3.960 0.004 0.000 0.291 275 G HA3 0.776 4.739 3.960 0.004 0.000 0.291 275 G C -1.341 173.405 174.900 -0.257 0.000 1.403 275 G CA -0.017 44.732 45.100 -0.584 0.000 0.864 275 G HN 1.993 nan 8.290 nan 0.000 0.480 276 W N -0.543 120.518 121.300 -0.398 0.000 3.057 276 W HA 0.730 5.392 4.660 0.003 0.000 0.328 276 W C -1.973 174.347 176.519 -0.332 0.000 1.232 276 W CA -1.813 55.378 57.345 -0.256 0.000 1.187 276 W CB 0.710 30.125 29.460 -0.075 0.000 1.417 276 W HN 0.447 nan 8.180 nan 0.000 0.569 277 F N 1.977 122.057 119.950 0.217 0.000 2.378 277 F HA 0.662 5.191 4.527 0.003 0.000 0.325 277 F C 0.580 176.645 175.800 0.441 0.000 1.097 277 F CA -0.924 57.182 58.000 0.176 0.000 1.079 277 F CB 1.053 40.154 39.000 0.168 0.000 1.240 277 F HN 0.027 nan 8.300 nan 0.000 0.519 278 I N 1.990 122.899 120.570 0.565 0.000 2.433 278 I HA 0.197 4.369 4.170 0.004 0.000 0.292 278 I C -0.053 176.331 176.117 0.446 0.000 1.001 278 I CA -0.678 60.960 61.300 0.563 0.000 1.119 278 I CB 1.525 39.800 38.000 0.459 0.000 1.289 278 I HN 0.749 nan 8.210 nan 0.000 0.438 279 N N 3.491 122.504 118.700 0.521 0.000 2.725 279 N HA -0.242 4.500 4.740 0.004 0.000 0.249 279 N C -0.954 174.567 175.510 0.018 0.000 1.103 279 N CA 0.970 54.200 53.050 0.300 0.000 0.707 279 N CB -0.715 37.910 38.487 0.230 0.000 1.043 279 N HN 0.750 nan 8.380 nan 0.000 0.553 280 D N -1.381 118.914 120.400 -0.176 0.000 2.478 280 D HA 0.361 5.004 4.640 0.004 0.000 0.240 280 D C 0.521 176.402 176.300 -0.699 0.000 1.364 280 D CA 0.060 53.859 54.000 -0.336 0.000 0.987 280 D CB 0.681 41.392 40.800 -0.149 0.000 1.328 280 D HN 0.139 nan 8.370 nan 0.000 0.584 281 S N 1.468 116.661 115.700 -0.846 0.000 2.593 281 S HA -0.031 4.441 4.470 0.004 0.000 0.217 281 S C 1.685 176.129 174.600 -0.260 0.000 0.966 281 S CA 0.523 58.200 58.200 -0.872 0.000 0.914 281 S CB -0.196 62.617 63.200 -0.645 0.000 0.776 281 S HN 0.352 nan 8.310 nan 0.000 0.523 282 S N 2.870 118.444 115.700 -0.209 0.000 2.423 282 S HA -0.095 4.377 4.470 0.004 0.000 0.231 282 S C 1.888 176.459 174.600 -0.049 0.000 1.014 282 S CA 0.737 58.873 58.200 -0.106 0.000 0.965 282 S CB -1.047 62.085 63.200 -0.113 0.000 0.785 282 S HN 0.808 nan 8.310 nan 0.000 0.495 283 I N -0.757 119.788 120.570 -0.043 0.000 2.252 283 I HA -0.011 4.162 4.170 0.004 0.000 0.245 283 I C 2.386 178.544 176.117 0.068 0.000 1.102 283 I CA 1.004 62.333 61.300 0.047 0.000 1.385 283 I CB -0.592 37.506 38.000 0.163 0.000 1.064 283 I HN 0.208 nan 8.210 nan 0.000 0.414 284 L N 0.443 121.728 121.223 0.103 0.000 2.005 284 L HA -0.105 4.237 4.340 0.004 0.000 0.207 284 L C 2.345 179.223 176.870 0.013 0.000 1.072 284 L CA 1.613 56.495 54.840 0.069 0.000 0.744 284 L CB -0.827 41.347 42.059 0.193 0.000 0.895 284 L HN 0.264 nan 8.230 nan 0.000 0.433 285 L N -0.946 120.291 121.223 0.023 0.000 2.089 285 L HA -0.273 4.069 4.340 0.004 0.000 0.213 285 L C 2.757 179.636 176.870 0.015 0.000 1.079 285 L CA 2.148 56.994 54.840 0.010 0.000 0.758 285 L CB -1.077 40.982 42.059 0.000 0.000 0.891 285 L HN 0.465 nan 8.230 nan 0.000 0.433 286 S N -2.159 113.561 115.700 0.034 0.000 2.406 286 S HA -0.074 4.399 4.470 0.004 0.000 0.228 286 S C 1.802 176.456 174.600 0.091 0.000 1.020 286 S CA 1.204 59.456 58.200 0.087 0.000 0.965 286 S CB -0.048 63.242 63.200 0.150 0.000 0.798 286 S HN 0.267 nan 8.310 nan 0.000 0.488 287 V N 1.294 121.197 119.914 -0.018 0.000 2.492 287 V HA 0.061 4.184 4.120 0.004 0.000 0.241 287 V C 2.322 178.386 176.094 -0.050 0.000 1.041 287 V CA 1.306 63.547 62.300 -0.099 0.000 1.057 287 V CB 0.274 31.954 31.823 -0.239 0.000 0.711 287 V HN 0.612 nan 8.190 nan 0.000 0.468 288 V N -1.923 117.942 119.914 -0.082 0.000 3.644 288 V HA 0.716 4.838 4.120 0.004 0.000 0.267 288 V C 0.866 176.891 176.094 -0.115 0.000 1.277 288 V CA 0.435 62.652 62.300 -0.138 0.000 1.096 288 V CB -0.477 31.205 31.823 -0.235 0.000 0.828 288 V HN 0.841 nan 8.190 nan 0.000 0.446 289 G N 1.175 109.943 108.800 -0.054 0.000 2.707 289 G HA2 -0.099 3.863 3.960 0.004 0.000 0.686 289 G HA3 -0.099 3.863 3.960 0.004 0.000 0.686 289 G C -1.555 173.333 174.900 -0.021 0.000 1.315 289 G CA -0.117 44.962 45.100 -0.035 0.000 0.832 289 G HN 0.296 nan 8.290 nan 0.000 0.573 290 P HA -0.022 nan 4.420 nan 0.000 0.222 290 P C 1.506 178.827 177.300 0.036 0.000 1.153 290 P CA 1.554 64.667 63.100 0.023 0.000 0.798 290 P CB 0.125 31.838 31.700 0.021 0.000 0.796 291 K N 0.466 120.872 120.400 0.010 0.000 2.025 291 K HA -0.050 4.272 4.320 0.004 0.000 0.207 291 K C 2.222 178.850 176.600 0.047 0.000 1.049 291 K CA 1.127 57.429 56.287 0.025 0.000 0.933 291 K CB -0.518 31.978 32.500 -0.007 0.000 0.714 291 K HN -0.006 nan 8.250 nan 0.000 0.438 292 I N 0.929 121.468 120.570 -0.051 0.000 2.286 292 I HA -0.246 3.926 4.170 0.004 0.000 0.248 292 I C 2.046 178.250 176.117 0.145 0.000 1.115 292 I CA 1.333 62.593 61.300 -0.066 0.000 1.392 292 I CB -0.452 37.280 38.000 -0.447 0.000 1.065 292 I HN 0.268 nan 8.210 nan 0.000 0.418 293 T N 0.061 114.680 114.554 0.108 0.000 2.788 293 T HA -0.272 4.080 4.350 0.004 0.000 0.268 293 T C 1.846 176.716 174.700 0.284 0.000 1.044 293 T CA 1.564 63.791 62.100 0.212 0.000 1.139 293 T CB -0.252 68.709 68.868 0.153 0.000 0.867 293 T HN 0.456 nan 8.240 nan 0.000 0.454 294 Q N -0.315 119.614 119.800 0.215 0.000 2.046 294 Q HA -0.169 4.173 4.340 0.004 0.000 0.200 294 Q C 2.186 178.329 176.000 0.239 0.000 0.975 294 Q CA 1.376 57.298 55.803 0.197 0.000 0.836 294 Q CB -0.349 28.476 28.738 0.145 0.000 0.896 294 Q HN 0.669 nan 8.270 nan 0.000 0.428 295 Y N -0.085 120.312 120.300 0.161 0.000 2.165 295 Y HA -0.276 4.276 4.550 0.004 0.000 0.286 295 Y C 1.897 177.945 175.900 0.246 0.000 1.155 295 Y CA 1.981 60.192 58.100 0.185 0.000 1.164 295 Y CB -0.527 38.059 38.460 0.210 0.000 0.978 295 Y HN 0.365 nan 8.280 nan 0.000 0.513 296 W N 0.931 122.325 121.300 0.155 0.000 2.425 296 W HA -0.156 4.506 4.660 0.003 0.000 0.277 296 W C 1.531 178.030 176.519 -0.034 0.000 1.231 296 W CA 2.112 59.489 57.345 0.053 0.000 1.248 296 W CB 0.033 29.580 29.460 0.144 0.000 1.117 296 W HN 0.360 nan 8.180 nan 0.000 0.568 297 T N -3.045 111.600 114.554 0.151 0.000 2.969 297 T HA 0.214 4.566 4.350 0.004 0.000 0.250 297 T C 0.460 175.166 174.700 0.010 0.000 1.021 297 T CA 0.001 62.145 62.100 0.074 0.000 1.003 297 T CB 0.627 69.643 68.868 0.247 0.000 1.040 297 T HN -0.054 nan 8.240 nan 0.000 0.492 298 Q N 0.035 119.842 119.800 0.011 0.000 2.345 298 Q HA 0.585 4.927 4.340 0.004 0.000 0.275 298 Q C -0.347 175.640 176.000 -0.020 0.000 1.063 298 Q CA -0.393 55.412 55.803 0.004 0.000 0.819 298 Q CB 2.407 31.173 28.738 0.046 0.000 1.356 298 Q HN 0.619 nan 8.270 nan 0.000 0.418 299 G N 1.537 110.318 108.800 -0.031 0.000 2.592 299 G HA2 -0.153 3.809 3.960 0.004 0.000 0.684 299 G HA3 -0.153 3.809 3.960 0.004 0.000 0.684 299 G C -2.466 172.393 174.900 -0.068 0.000 1.291 299 G CA -0.881 44.201 45.100 -0.030 0.000 0.891 299 G HN 0.467 nan 8.290 nan 0.000 0.544 300 P HA 0.013 nan 4.420 nan 0.000 0.216 300 P C 2.159 179.393 177.300 -0.109 0.000 1.150 300 P CA 2.919 65.981 63.100 -0.063 0.000 0.837 300 P CB -0.033 31.649 31.700 -0.029 0.000 0.786 301 A N -0.033 122.694 122.820 -0.155 0.000 1.898 301 A HA -0.017 4.305 4.320 0.004 0.000 0.216 301 A C 2.321 179.713 177.584 -0.320 0.000 1.181 301 A CA 1.843 53.729 52.037 -0.251 0.000 0.620 301 A CB -1.514 17.232 19.000 -0.423 0.000 0.819 301 A HN 0.188 nan 8.150 nan 0.000 0.442 302 A N -0.197 122.419 122.820 -0.340 0.000 1.930 302 A HA -0.140 4.182 4.320 0.004 0.000 0.217 302 A C 1.890 179.326 177.584 -0.247 0.000 1.175 302 A CA 1.649 53.486 52.037 -0.332 0.000 0.627 302 A CB -0.480 18.357 19.000 -0.273 0.000 0.815 302 A HN 0.617 nan 8.150 nan 0.000 0.443 303 E N -0.391 119.704 120.200 -0.176 0.000 2.077 303 E HA -0.203 4.149 4.350 0.004 0.000 0.193 303 E C 2.112 178.628 176.600 -0.141 0.000 0.989 303 E CA 1.389 57.707 56.400 -0.137 0.000 0.800 303 E CB -0.110 29.532 29.700 -0.097 0.000 0.746 303 E HN 0.625 nan 8.360 nan 0.000 0.452 304 K N 0.704 121.019 120.400 -0.141 0.000 2.097 304 K HA -0.127 4.196 4.320 0.004 0.000 0.206 304 K C 2.128 178.634 176.600 -0.156 0.000 1.049 304 K CA 1.099 57.309 56.287 -0.128 0.000 0.933 304 K CB -0.097 32.338 32.500 -0.108 0.000 0.717 304 K HN 0.088 nan 8.250 nan 0.000 0.442 305 A N 1.198 123.893 122.820 -0.208 0.000 1.940 305 A HA -0.139 4.183 4.320 0.004 0.000 0.219 305 A C 2.310 179.756 177.584 -0.229 0.000 1.176 305 A CA 1.985 53.877 52.037 -0.242 0.000 0.631 305 A CB -0.705 18.079 19.000 -0.360 0.000 0.814 305 A HN 0.498 nan 8.150 nan 0.000 0.446 306 A N -0.308 122.379 122.820 -0.223 0.000 1.969 306 A HA -0.107 4.216 4.320 0.004 0.000 0.218 306 A C 2.200 179.689 177.584 -0.159 0.000 1.169 306 A CA 1.258 53.176 52.037 -0.199 0.000 0.635 306 A CB -0.394 18.497 19.000 -0.182 0.000 0.810 306 A HN 0.577 nan 8.150 nan 0.000 0.445 307 R N -0.636 119.782 120.500 -0.138 0.000 2.115 307 R HA -0.013 4.329 4.340 0.004 0.000 0.226 307 R C 2.154 178.386 176.300 -0.113 0.000 1.100 307 R CA 1.222 57.254 56.100 -0.113 0.000 0.980 307 R CB -0.224 30.019 30.300 -0.095 0.000 0.875 307 R HN 0.450 nan 8.270 nan 0.000 0.445 308 R N 0.352 120.777 120.500 -0.125 0.000 2.193 308 R HA 0.046 4.388 4.340 0.004 0.000 0.213 308 R C 0.319 176.545 176.300 -0.124 0.000 1.055 308 R CA 0.602 56.632 56.100 -0.116 0.000 0.995 308 R CB 0.512 30.743 30.300 -0.116 0.000 0.893 308 R HN -0.021 nan 8.270 nan 0.000 0.459 309 V N 2.710 122.534 119.914 -0.151 0.000 2.326 309 V HA 0.154 4.276 4.120 0.004 0.000 0.254 309 V C -1.877 174.108 176.094 -0.181 0.000 1.022 309 V CA -0.953 61.247 62.300 -0.166 0.000 1.074 309 V CB 1.172 32.878 31.823 -0.194 0.000 1.305 309 V HN 0.056 nan 8.190 nan 0.000 0.506 310 P HA -0.065 nan 4.420 nan 0.000 0.233 310 P C 0.957 178.158 177.300 -0.166 0.000 1.167 310 P CA 0.691 63.703 63.100 -0.148 0.000 0.770 310 P CB 0.516 32.148 31.700 -0.114 0.000 0.837 311 Q N -0.575 119.115 119.800 -0.185 0.000 2.435 311 Q HA 0.141 4.483 4.340 0.004 0.000 0.207 311 Q C 0.695 176.529 176.000 -0.277 0.000 0.956 311 Q CA 0.710 56.393 55.803 -0.201 0.000 0.917 311 Q CB -0.142 28.478 28.738 -0.198 0.000 0.997 311 Q HN 0.307 nan 8.270 nan 0.000 0.497 312 L N 0.962 121.993 121.223 -0.321 0.000 2.388 312 L HA 0.432 4.774 4.340 0.004 0.000 0.264 312 L C -2.365 174.290 176.870 -0.358 0.000 0.998 312 L CA -2.325 52.271 54.840 -0.408 0.000 0.817 312 L CB 2.467 44.255 42.059 -0.453 0.000 1.338 312 L HN -0.174 nan 8.230 nan 0.000 0.414 313 P HA 0.128 nan 4.420 nan 0.000 0.231 313 P C 0.868 178.037 177.300 -0.218 0.000 1.811 313 P CA -0.245 62.694 63.100 -0.269 0.000 1.051 313 P CB -0.255 31.294 31.700 -0.252 0.000 1.951 314 I N -1.501 118.916 120.570 -0.255 0.000 2.567 314 I HA -0.170 4.002 4.170 0.004 0.000 0.257 314 I C 1.460 177.400 176.117 -0.295 0.000 1.184 314 I CA 1.282 62.413 61.300 -0.283 0.000 1.451 314 I CB -0.705 37.096 38.000 -0.331 0.000 1.089 314 I HN -0.045 nan 8.210 nan 0.000 0.441 315 L N 0.753 121.832 121.223 -0.240 0.000 2.552 315 L HA 0.023 4.365 4.340 0.004 0.000 0.227 315 L C 1.181 177.984 176.870 -0.112 0.000 1.146 315 L CA 0.476 55.188 54.840 -0.213 0.000 0.858 315 L CB -0.626 41.352 42.059 -0.134 0.000 0.969 315 L HN 0.270 nan 8.230 nan 0.000 0.451 316 D N -0.355 120.018 120.400 -0.045 0.000 2.349 316 D HA 0.153 4.796 4.640 0.004 0.000 0.214 316 D C 0.680 177.092 176.300 0.186 0.000 1.063 316 D CA 0.441 54.548 54.000 0.178 0.000 0.847 316 D CB 0.403 41.323 40.800 0.200 0.000 0.933 316 D HN 0.274 nan 8.370 nan 0.000 0.513 317 M N 0.431 119.947 119.600 -0.139 0.000 2.209 317 M HA 0.374 4.856 4.480 0.004 0.000 0.355 317 M C -0.908 175.227 176.300 -0.275 0.000 1.171 317 M CA -0.255 55.032 55.300 -0.022 0.000 1.069 317 M CB 1.333 33.820 32.600 -0.188 0.000 1.622 317 M HN -0.297 nan 8.290 nan 0.000 0.459 318 F N 0.081 120.272 119.950 0.403 0.000 2.569 318 F HA 0.548 5.077 4.527 0.003 0.000 0.312 318 F C 0.809 176.800 175.800 0.319 0.000 1.109 318 F CA -0.734 57.468 58.000 0.336 0.000 0.919 318 F CB 2.235 41.412 39.000 0.295 0.000 1.211 318 F HN 0.831 nan 8.300 nan 0.000 0.446 319 G N 2.152 111.152 108.800 0.333 0.000 2.273 319 G HA2 -0.296 3.666 3.960 0.004 0.000 0.280 319 G HA3 -0.296 3.666 3.960 0.004 0.000 0.280 319 G C -0.018 175.000 174.900 0.196 0.000 1.047 319 G CA 0.038 45.272 45.100 0.224 0.000 0.869 319 G HN 0.746 nan 8.290 nan 0.000 0.502 320 Q N 0.035 119.944 119.800 0.182 0.000 2.361 320 Q HA 0.372 4.714 4.340 0.004 0.000 0.276 320 Q C 0.756 176.814 176.000 0.096 0.000 1.022 320 Q CA 0.198 56.096 55.803 0.158 0.000 0.898 320 Q CB 0.283 29.130 28.738 0.181 0.000 1.246 320 Q HN 0.879 nan 8.270 nan 0.000 0.410 321 H N 2.207 121.326 119.070 0.082 0.000 2.670 321 H HA 0.757 5.315 4.556 0.004 0.000 0.361 321 H C -1.035 174.298 175.328 0.009 0.000 1.169 321 H CA -1.104 54.947 56.048 0.004 0.000 1.198 321 H CB 1.469 31.190 29.762 -0.068 0.000 1.700 321 H HN 0.636 nan 8.280 nan 0.000 0.542 322 M N 1.303 120.916 119.600 0.022 0.000 2.471 322 M HA 0.442 4.924 4.480 0.004 0.000 0.284 322 M C -1.821 174.417 176.300 -0.102 0.000 1.203 322 M CA -0.217 54.995 55.300 -0.147 0.000 0.915 322 M CB 2.557 34.826 32.600 -0.552 0.000 1.734 322 M HN 0.864 nan 8.290 nan 0.000 0.485 323 T N 2.579 117.186 114.554 0.088 0.000 2.841 323 T HA 0.546 4.898 4.350 0.004 0.000 0.285 323 T C -1.192 173.683 174.700 0.293 0.000 0.991 323 T CA -0.498 61.727 62.100 0.208 0.000 0.966 323 T CB 1.710 70.765 68.868 0.312 0.000 0.962 323 T HN 0.434 nan 8.240 nan 0.000 0.438 324 V N 4.588 124.727 119.914 0.375 0.000 2.353 324 V HA 0.308 4.430 4.120 0.004 0.000 0.264 324 V C 0.160 176.616 176.094 0.604 0.000 1.049 324 V CA -0.840 61.732 62.300 0.454 0.000 0.896 324 V CB -0.211 31.848 31.823 0.393 0.000 1.025 324 V HN 0.848 nan 8.190 nan 0.000 0.475 325 F N 9.585 129.900 119.950 0.607 0.000 2.602 325 F HA 0.183 4.712 4.527 0.003 0.000 0.367 325 F C -0.874 175.193 175.800 0.446 0.000 1.126 325 F CA -0.988 57.234 58.000 0.369 0.000 1.321 325 F CB 1.083 40.117 39.000 0.056 0.000 1.094 325 F HN 0.384 nan 8.300 nan 0.000 0.594 326 P HA -0.014 nan 4.420 nan 0.000 0.224 326 P C 0.323 177.550 177.300 -0.122 0.000 1.159 326 P CA 1.274 63.822 63.100 -0.921 0.000 0.824 326 P CB 0.238 31.165 31.700 -1.288 0.000 0.833 327 T N -4.450 110.161 114.554 0.095 0.000 3.399 327 T HA 0.217 4.569 4.350 0.004 0.000 0.305 327 T C -0.072 174.766 174.700 0.230 0.000 0.983 327 T CA -0.444 61.847 62.100 0.318 0.000 0.967 327 T CB -1.485 67.530 68.868 0.245 0.000 1.186 327 T HN 0.024 nan 8.240 nan 0.000 0.504 328 C N 2.513 121.977 119.300 0.273 0.000 2.251 328 C HA 0.813 5.275 4.460 0.004 0.000 0.323 328 C C -0.175 174.997 174.990 0.305 0.000 1.241 328 C CA -0.037 59.122 59.018 0.235 0.000 1.601 328 C CB -0.853 27.132 27.740 0.407 0.000 2.251 328 C HN 0.613 nan 8.230 nan 0.000 0.488 329 S N 4.797 120.574 115.700 0.129 0.000 2.542 329 S HA 0.954 5.426 4.470 0.004 0.000 0.293 329 S C -0.929 173.800 174.600 0.215 0.000 1.089 329 S CA -0.397 57.879 58.200 0.127 0.000 0.961 329 S CB 1.348 64.587 63.200 0.066 0.000 1.062 329 S HN 0.846 nan 8.310 nan 0.000 0.483 330 F N -0.695 119.419 119.950 0.273 0.000 2.773 330 F HA 0.649 5.178 4.527 0.003 0.000 0.314 330 F C -1.929 174.047 175.800 0.293 0.000 1.160 330 F CA -1.431 56.697 58.000 0.214 0.000 0.920 330 F CB 1.045 40.103 39.000 0.096 0.000 1.323 330 F HN 0.290 nan 8.300 nan 0.000 0.457 331 L N 2.026 123.454 121.223 0.341 0.000 2.433 331 L HA 0.447 4.789 4.340 0.004 0.000 0.256 331 L C -2.777 174.175 176.870 0.137 0.000 1.063 331 L CA -1.811 53.111 54.840 0.136 0.000 0.922 331 L CB 1.375 43.366 42.059 -0.114 0.000 1.238 331 L HN 0.230 nan 8.230 nan 0.000 0.466 332 P HA 0.096 nan 4.420 nan 0.000 0.264 332 P C 0.972 178.199 177.300 -0.121 0.000 1.193 332 P CA 0.826 64.071 63.100 0.241 0.000 0.763 332 P CB 1.086 33.031 31.700 0.409 0.000 0.810 333 G N 3.076 111.575 108.800 -0.500 0.000 2.317 333 G HA2 -0.269 3.693 3.960 0.004 0.000 0.227 333 G HA3 -0.269 3.693 3.960 0.004 0.000 0.227 333 G C 0.831 175.459 174.900 -0.454 0.000 1.042 333 G CA 0.193 44.507 45.100 -1.311 0.000 0.623 333 G HN 0.423 nan 8.290 nan 0.000 0.509 334 I N 0.287 120.734 120.570 -0.205 0.000 2.339 334 I HA 0.163 4.336 4.170 0.004 0.000 0.245 334 I C 1.553 177.764 176.117 0.157 0.000 1.096 334 I CA 1.576 62.843 61.300 -0.054 0.000 1.408 334 I CB -1.374 36.521 38.000 -0.175 0.000 1.092 334 I HN 0.350 nan 8.210 nan 0.000 0.423 335 N N 0.126 118.883 118.700 0.095 0.000 2.882 335 N HA -0.149 4.594 4.740 0.004 0.000 0.249 335 N C 0.408 175.950 175.510 0.053 0.000 1.079 335 N CA 1.098 54.199 53.050 0.085 0.000 0.800 335 N CB -1.814 36.681 38.487 0.014 0.000 1.124 335 N HN 0.451 nan 8.380 nan 0.000 0.557 336 T N 0.108 114.698 114.554 0.060 0.000 2.907 336 T HA 0.585 4.937 4.350 0.004 0.000 0.298 336 T C 0.175 174.881 174.700 0.010 0.000 1.017 336 T CA -0.237 61.892 62.100 0.049 0.000 1.118 336 T CB 0.502 69.445 68.868 0.126 0.000 0.948 336 T HN 0.285 nan 8.240 nan 0.000 0.531 337 I N 4.875 125.330 120.570 -0.191 0.000 2.722 337 I HA 0.710 4.883 4.170 0.004 0.000 0.295 337 I C -1.094 174.735 176.117 -0.480 0.000 1.161 337 I CA -0.852 60.275 61.300 -0.290 0.000 1.032 337 I CB 1.467 39.197 38.000 -0.449 0.000 1.244 337 I HN 0.819 nan 8.210 nan 0.000 0.421 338 R N 3.382 123.639 120.500 -0.405 0.000 2.692 338 R HA 0.524 4.866 4.340 0.004 0.000 0.269 338 R C -2.026 173.924 176.300 -0.583 0.000 1.030 338 R CA -0.670 55.134 56.100 -0.493 0.000 0.882 338 R CB 1.438 31.353 30.300 -0.643 0.000 1.250 338 R HN 0.516 nan 8.270 nan 0.000 0.465 339 T N 1.325 115.570 114.554 -0.516 0.000 2.824 339 T HA 0.457 4.809 4.350 0.004 0.000 0.280 339 T C -0.886 173.373 174.700 -0.734 0.000 0.995 339 T CA -0.319 61.435 62.100 -0.575 0.000 1.009 339 T CB 0.711 69.289 68.868 -0.483 0.000 0.955 339 T HN 0.461 nan 8.240 nan 0.000 0.452 340 W N 3.572 124.724 121.300 -0.246 0.000 2.367 340 W HA 0.310 4.972 4.660 0.003 0.000 0.329 340 W C 0.390 176.767 176.519 -0.237 0.000 1.066 340 W CA -0.909 56.316 57.345 -0.201 0.000 1.435 340 W CB 0.069 29.505 29.460 -0.040 0.000 1.296 340 W HN 0.542 nan 8.180 nan 0.000 0.401 341 H N 4.590 123.624 119.070 -0.061 0.000 2.742 341 H HA 0.156 4.715 4.556 0.004 0.000 0.302 341 H C -1.881 173.340 175.328 -0.179 0.000 1.069 341 H CA -2.294 53.616 56.048 -0.230 0.000 1.446 341 H CB 0.440 29.910 29.762 -0.486 0.000 1.462 341 H HN 0.115 nan 8.280 nan 0.000 0.499 342 P HA 0.147 nan 4.420 nan 0.000 0.275 342 P C 0.106 177.365 177.300 -0.068 0.000 1.228 342 P CA -0.522 62.523 63.100 -0.092 0.000 0.786 342 P CB 1.235 32.726 31.700 -0.348 0.000 0.927 343 R N 1.720 122.202 120.500 -0.030 0.000 2.718 343 R HA 0.474 4.816 4.340 0.004 0.000 0.307 343 R C 0.634 176.815 176.300 -0.198 0.000 1.244 343 R CA -0.243 55.807 56.100 -0.083 0.000 1.348 343 R CB 0.162 30.424 30.300 -0.063 0.000 1.304 343 R HN 0.945 nan 8.270 nan 0.000 0.663 344 G N 1.816 110.304 108.800 -0.520 0.000 2.710 344 G HA2 -0.203 3.759 3.960 0.004 0.000 0.668 344 G HA3 -0.203 3.759 3.960 0.004 0.000 0.668 344 G C -2.079 172.242 174.900 -0.966 0.000 1.320 344 G CA -0.658 43.768 45.100 -1.123 0.000 0.860 344 G HN 0.052 nan 8.290 nan 0.000 0.538 345 P HA 0.007 nan 4.420 nan 0.000 0.223 345 P C 0.860 178.139 177.300 -0.035 0.000 1.151 345 P CA 1.181 64.178 63.100 -0.171 0.000 0.787 345 P CB 0.066 31.749 31.700 -0.028 0.000 0.788 346 N N -0.321 118.341 118.700 -0.064 0.000 2.234 346 N HA 0.106 4.848 4.740 0.004 0.000 0.227 346 N C 0.070 175.597 175.510 0.029 0.000 1.151 346 N CA 0.182 53.240 53.050 0.013 0.000 0.865 346 N CB 1.333 39.823 38.487 0.006 0.000 1.066 346 N HN 0.347 nan 8.380 nan 0.000 0.515 347 E N 0.398 120.610 120.200 0.020 0.000 2.390 347 E HA 0.393 4.745 4.350 0.004 0.000 0.280 347 E C -1.701 174.943 176.600 0.072 0.000 0.992 347 E CA -0.746 55.683 56.400 0.048 0.000 0.790 347 E CB 2.212 31.923 29.700 0.020 0.000 1.248 347 E HN -0.111 nan 8.360 nan 0.000 0.447 348 V N -0.766 119.209 119.914 0.102 0.000 3.147 348 V HA 0.661 4.783 4.120 0.004 0.000 0.306 348 V C -1.151 175.005 176.094 0.104 0.000 1.209 348 V CA -0.823 61.549 62.300 0.121 0.000 1.023 348 V CB 1.909 33.843 31.823 0.184 0.000 1.059 348 V HN 0.728 nan 8.190 nan 0.000 0.435 349 E N 1.397 121.656 120.200 0.098 0.000 2.166 349 E HA 0.646 4.999 4.350 0.004 0.000 0.275 349 E C -1.220 175.421 176.600 0.068 0.000 0.941 349 E CA -0.859 55.616 56.400 0.125 0.000 0.784 349 E CB 2.465 32.338 29.700 0.289 0.000 1.115 349 E HN 0.652 nan 8.360 nan 0.000 0.399 350 V N 3.059 122.867 119.914 -0.177 0.000 2.432 350 V HA 0.184 4.306 4.120 0.004 0.000 0.275 350 V C -0.909 175.162 176.094 -0.037 0.000 1.043 350 V CA -0.595 61.463 62.300 -0.403 0.000 0.925 350 V CB 0.266 31.350 31.823 -1.232 0.000 0.985 350 V HN 0.631 nan 8.190 nan 0.000 0.466 351 W N 3.826 124.924 121.300 -0.337 0.000 2.338 351 W HA 0.762 5.424 4.660 0.003 0.000 0.315 351 W C 0.122 176.610 176.519 -0.051 0.000 1.005 351 W CA -0.813 56.480 57.345 -0.087 0.000 1.380 351 W CB 1.397 30.863 29.460 0.009 0.000 1.235 351 W HN 0.656 nan 8.180 nan 0.000 0.409 352 A N 4.448 127.410 122.820 0.237 0.000 2.355 352 A HA 0.989 5.312 4.320 0.004 0.000 0.324 352 A C -1.187 176.592 177.584 0.325 0.000 1.117 352 A CA -0.478 51.663 52.037 0.174 0.000 0.785 352 A CB 1.200 20.354 19.000 0.258 0.000 1.254 352 A HN 0.532 nan 8.150 nan 0.000 0.453 353 F N -0.818 119.213 119.950 0.134 0.000 2.754 353 F HA 0.796 5.325 4.527 0.004 0.000 0.320 353 F C -1.088 174.772 175.800 0.099 0.000 1.156 353 F CA -1.337 56.739 58.000 0.128 0.000 0.950 353 F CB 1.201 40.300 39.000 0.166 0.000 1.388 353 F HN 0.328 nan 8.300 nan 0.000 0.485 354 V N 2.475 122.531 119.914 0.236 0.000 2.495 354 V HA 0.497 4.619 4.120 0.004 0.000 0.298 354 V C -0.439 175.695 176.094 0.066 0.000 1.031 354 V CA -0.694 61.663 62.300 0.094 0.000 0.871 354 V CB 1.645 33.540 31.823 0.120 0.000 0.988 354 V HN 0.643 nan 8.190 nan 0.000 0.432 355 L N 5.298 126.496 121.223 -0.041 0.000 2.325 355 L HA 0.826 5.169 4.340 0.004 0.000 0.278 355 L C -0.448 176.275 176.870 -0.245 0.000 1.023 355 L CA -0.791 53.980 54.840 -0.115 0.000 0.811 355 L CB 2.019 44.022 42.059 -0.093 0.000 1.249 355 L HN 0.621 nan 8.230 nan 0.000 0.431 356 V N -1.890 117.867 119.914 -0.261 0.000 3.007 356 V HA 0.497 4.619 4.120 0.004 0.000 0.311 356 V C -0.761 175.203 176.094 -0.217 0.000 1.120 356 V CA -1.100 60.966 62.300 -0.389 0.000 0.980 356 V CB 2.112 33.723 31.823 -0.353 0.000 1.033 356 V HN 0.559 nan 8.190 nan 0.000 0.429 357 D N 2.292 122.599 120.400 -0.155 0.000 2.458 357 D HA 0.283 4.925 4.640 0.004 0.000 0.243 357 D C 1.218 177.499 176.300 -0.032 0.000 1.146 357 D CA 0.796 54.780 54.000 -0.027 0.000 0.877 357 D CB 1.885 42.743 40.800 0.097 0.000 1.176 357 D HN 0.957 nan 8.370 nan 0.000 0.461 358 A N 2.987 125.793 122.820 -0.024 0.000 2.070 358 A HA -0.185 4.137 4.320 0.004 0.000 0.220 358 A C 1.232 178.813 177.584 -0.006 0.000 1.159 358 A CA 1.208 53.229 52.037 -0.026 0.000 0.656 358 A CB -0.058 18.930 19.000 -0.021 0.000 0.800 358 A HN 0.574 nan 8.150 nan 0.000 0.453 359 D N -0.698 119.713 120.400 0.018 0.000 2.402 359 D HA 0.421 5.063 4.640 0.004 0.000 0.216 359 D C 0.506 176.847 176.300 0.067 0.000 1.128 359 D CA 0.325 54.346 54.000 0.034 0.000 0.833 359 D CB -0.614 40.206 40.800 0.032 0.000 0.971 359 D HN 0.315 nan 8.370 nan 0.000 0.503 360 A N 1.291 124.151 122.820 0.067 0.000 2.425 360 A HA 0.435 4.757 4.320 0.004 0.000 0.242 360 A C -2.261 175.339 177.584 0.025 0.000 1.077 360 A CA -0.889 51.190 52.037 0.070 0.000 0.781 360 A CB -0.189 18.774 19.000 -0.063 0.000 1.020 360 A HN 0.055 nan 8.150 nan 0.000 0.494 361 P HA 0.034 nan 4.420 nan 0.000 0.268 361 P C 0.701 177.999 177.300 -0.003 0.000 1.208 361 P CA -0.207 62.907 63.100 0.024 0.000 0.777 361 P CB 0.513 32.238 31.700 0.041 0.000 0.875 362 E N 1.757 121.961 120.200 0.006 0.000 2.204 362 E HA -0.192 4.160 4.350 0.004 0.000 0.195 362 E C 1.244 177.847 176.600 0.004 0.000 0.990 362 E CA 1.220 57.622 56.400 0.004 0.000 0.821 362 E CB -0.306 29.398 29.700 0.007 0.000 0.750 362 E HN 0.562 nan 8.360 nan 0.000 0.477 363 D N 0.106 120.508 120.400 0.003 0.000 2.219 363 D HA -0.161 4.481 4.640 0.004 0.000 0.205 363 D C 1.882 178.177 176.300 -0.009 0.000 0.970 363 D CA 0.479 54.480 54.000 0.002 0.000 0.851 363 D CB -0.280 40.524 40.800 0.006 0.000 0.943 363 D HN 0.163 nan 8.370 nan 0.000 0.488 364 I N 1.053 121.604 120.570 -0.032 0.000 2.233 364 I HA -0.155 4.018 4.170 0.004 0.000 0.243 364 I C 2.356 178.525 176.117 0.086 0.000 1.093 364 I CA 0.796 62.056 61.300 -0.066 0.000 1.380 364 I CB -0.689 37.138 38.000 -0.289 0.000 1.067 364 I HN 0.038 nan 8.210 nan 0.000 0.413 365 K N 0.575 121.007 120.400 0.054 0.000 2.074 365 K HA -0.267 4.055 4.320 0.004 0.000 0.209 365 K C 2.004 178.669 176.600 0.108 0.000 1.048 365 K CA 1.895 58.235 56.287 0.089 0.000 0.926 365 K CB -0.143 32.366 32.500 0.014 0.000 0.713 365 K HN 0.202 nan 8.250 nan 0.000 0.444 366 E N 1.277 121.512 120.200 0.058 0.000 2.107 366 E HA -0.188 4.164 4.350 0.004 0.000 0.191 366 E C 1.834 178.460 176.600 0.043 0.000 0.982 366 E CA 1.279 57.706 56.400 0.044 0.000 0.809 366 E CB 0.053 29.767 29.700 0.022 0.000 0.756 366 E HN 0.201 nan 8.360 nan 0.000 0.459 367 E N -0.486 119.725 120.200 0.017 0.000 2.077 367 E HA -0.140 4.213 4.350 0.004 0.000 0.193 367 E C 1.603 178.170 176.600 -0.055 0.000 0.989 367 E CA 1.334 57.709 56.400 -0.041 0.000 0.800 367 E CB -0.449 29.188 29.700 -0.104 0.000 0.746 367 E HN 0.352 nan 8.360 nan 0.000 0.452 368 F N 0.649 120.580 119.950 -0.031 0.000 2.091 368 F HA -0.233 4.296 4.527 0.003 0.000 0.299 368 F C 2.657 178.461 175.800 0.006 0.000 1.103 368 F CA 1.958 59.948 58.000 -0.016 0.000 1.228 368 F CB -0.312 38.672 39.000 -0.025 0.000 0.984 368 F HN 0.024 nan 8.300 nan 0.000 0.477 369 R N 0.599 121.215 120.500 0.193 0.000 2.080 369 R HA -0.177 4.165 4.340 0.004 0.000 0.236 369 R C 2.175 178.529 176.300 0.090 0.000 1.137 369 R CA 1.677 57.852 56.100 0.125 0.000 0.943 369 R CB -0.544 29.807 30.300 0.085 0.000 0.846 369 R HN 0.323 nan 8.270 nan 0.000 0.431 370 L N 0.439 121.697 121.223 0.060 0.000 2.072 370 L HA -0.143 4.199 4.340 0.004 0.000 0.205 370 L C 2.688 179.581 176.870 0.038 0.000 1.079 370 L CA 0.930 55.793 54.840 0.038 0.000 0.752 370 L CB -0.402 41.669 42.059 0.020 0.000 0.906 370 L HN 0.287 nan 8.230 nan 0.000 0.436 371 Q N -0.239 119.576 119.800 0.026 0.000 2.167 371 Q HA -0.148 4.194 4.340 0.004 0.000 0.202 371 Q C 1.876 177.923 176.000 0.079 0.000 0.970 371 Q CA 0.994 56.812 55.803 0.025 0.000 0.855 371 Q CB -0.348 28.366 28.738 -0.039 0.000 0.911 371 Q HN 0.563 nan 8.270 nan 0.000 0.438 372 N N 0.769 119.536 118.700 0.112 0.000 2.084 372 N HA -0.082 4.660 4.740 0.004 0.000 0.190 372 N C 1.992 177.586 175.510 0.140 0.000 1.030 372 N CA 0.901 54.050 53.050 0.166 0.000 0.849 372 N CB -0.076 38.519 38.487 0.180 0.000 1.012 372 N HN 0.237 nan 8.380 nan 0.000 0.423 373 I N 1.005 121.631 120.570 0.094 0.000 2.361 373 I HA -0.228 3.945 4.170 0.004 0.000 0.251 373 I C 2.606 178.743 176.117 0.034 0.000 1.133 373 I CA 0.801 62.135 61.300 0.056 0.000 1.413 373 I CB -0.175 37.847 38.000 0.037 0.000 1.073 373 I HN 0.106 nan 8.210 nan 0.000 0.424 374 R N 0.405 120.933 120.500 0.047 0.000 2.148 374 R HA -0.146 4.196 4.340 0.004 0.000 0.227 374 R C 2.119 178.446 176.300 0.045 0.000 1.103 374 R CA 2.003 58.124 56.100 0.035 0.000 0.983 374 R CB 0.017 30.343 30.300 0.044 0.000 0.874 374 R HN 0.540 nan 8.270 nan 0.000 0.451 375 T N -3.757 110.843 114.554 0.076 0.000 3.221 375 T HA 0.171 4.523 4.350 0.004 0.000 0.250 375 T C 0.456 175.034 174.700 -0.203 0.000 0.988 375 T CA -0.299 61.829 62.100 0.047 0.000 1.163 375 T CB 0.069 69.015 68.868 0.130 0.000 1.098 375 T HN -0.007 nan 8.240 nan 0.000 0.422 376 F N 3.187 123.217 119.950 0.132 0.000 2.366 376 F HA 0.635 5.164 4.527 0.003 0.000 0.357 376 F C 0.158 176.055 175.800 0.163 0.000 1.107 376 F CA -0.941 57.174 58.000 0.191 0.000 1.208 376 F CB 0.651 39.774 39.000 0.205 0.000 1.464 376 F HN 0.296 nan 8.300 nan 0.000 0.501 377 N N 0.549 119.306 118.700 0.095 0.000 2.859 377 N HA 0.309 5.051 4.740 0.004 0.000 0.250 377 N C 0.487 175.697 175.510 -0.500 0.000 1.341 377 N CA 0.083 53.057 53.050 -0.125 0.000 0.881 377 N CB 1.821 40.274 38.487 -0.057 0.000 1.516 377 N HN 0.302 nan 8.380 nan 0.000 0.503 378 A N 1.311 123.506 122.820 -1.043 0.000 1.997 378 A HA -0.065 4.258 4.320 0.004 0.000 0.221 378 A C 1.595 178.865 177.584 -0.524 0.000 1.172 378 A CA 2.435 53.752 52.037 -1.200 0.000 0.645 378 A CB -0.922 17.384 19.000 -1.156 0.000 0.813 378 A HN 0.713 nan 8.150 nan 0.000 0.454 379 G N -1.089 107.514 108.800 -0.329 0.000 3.088 379 G HA2 0.401 4.363 3.960 0.004 0.000 0.217 379 G HA3 0.401 4.363 3.960 0.004 0.000 0.217 379 G C 0.737 175.547 174.900 -0.150 0.000 1.159 379 G CA 0.536 45.520 45.100 -0.194 0.000 0.760 379 G HN 0.765 nan 8.290 nan 0.000 0.550 380 G N -0.037 108.668 108.800 -0.159 0.000 2.569 380 G HA2 0.332 4.294 3.960 0.004 0.000 0.249 380 G HA3 0.332 4.294 3.960 0.004 0.000 0.249 380 G C 1.232 176.056 174.900 -0.127 0.000 1.216 380 G CA 0.302 45.335 45.100 -0.111 0.000 0.845 380 G HN 0.548 nan 8.290 nan 0.000 0.568 381 V N -0.927 118.921 119.914 -0.110 0.000 3.306 381 V HA 0.136 4.258 4.120 0.004 0.000 0.264 381 V C 1.830 177.712 176.094 -0.352 0.000 1.149 381 V CA 1.042 63.222 62.300 -0.200 0.000 1.143 381 V CB -0.903 30.798 31.823 -0.203 0.000 0.767 381 V HN 0.503 nan 8.190 nan 0.000 0.476 382 F N 1.108 120.812 119.950 -0.409 0.000 2.243 382 F HA 0.222 4.751 4.527 0.003 0.000 0.287 382 F C 2.482 178.085 175.800 -0.329 0.000 1.067 382 F CA 1.497 59.162 58.000 -0.558 0.000 1.304 382 F CB -0.550 37.694 39.000 -1.261 0.000 1.087 382 F HN 0.124 nan 8.300 nan 0.000 0.513 383 E N 0.734 120.814 120.200 -0.199 0.000 2.130 383 E HA -0.279 4.073 4.350 0.004 0.000 0.196 383 E C 2.188 178.801 176.600 0.022 0.000 0.998 383 E CA 1.865 58.292 56.400 0.046 0.000 0.806 383 E CB -0.249 29.521 29.700 0.117 0.000 0.738 383 E HN 0.580 nan 8.360 nan 0.000 0.459 384 Q N -0.127 119.639 119.800 -0.057 0.000 2.124 384 Q HA -0.201 4.141 4.340 0.004 0.000 0.202 384 Q C 1.222 177.170 176.000 -0.087 0.000 0.977 384 Q CA 1.597 57.357 55.803 -0.072 0.000 0.850 384 Q CB -0.201 28.479 28.738 -0.097 0.000 0.901 384 Q HN 0.211 nan 8.270 nan 0.000 0.429 385 D N 1.218 121.576 120.400 -0.070 0.000 2.183 385 D HA -0.105 4.537 4.640 0.004 0.000 0.203 385 D C 1.425 177.612 176.300 -0.188 0.000 0.969 385 D CA 0.879 54.814 54.000 -0.108 0.000 0.842 385 D CB -0.181 40.568 40.800 -0.084 0.000 0.957 385 D HN 0.276 nan 8.370 nan 0.000 0.484 386 D N 0.364 120.677 120.400 -0.145 0.000 2.087 386 D HA -0.111 4.532 4.640 0.004 0.000 0.192 386 D C 2.183 177.859 176.300 -1.040 0.000 0.993 386 D CA 1.454 55.188 54.000 -0.445 0.000 0.828 386 D CB -0.528 40.144 40.800 -0.215 0.000 0.968 386 D HN 0.257 nan 8.370 nan 0.000 0.448 387 G N 0.627 108.956 108.800 -0.786 0.000 2.442 387 G HA2 -0.303 3.659 3.960 0.004 0.000 0.219 387 G HA3 -0.303 3.659 3.960 0.004 0.000 0.219 387 G C 1.595 176.286 174.900 -0.348 0.000 1.141 387 G CA 1.003 45.738 45.100 -0.608 0.000 0.763 387 G HN 0.233 nan 8.290 nan 0.000 0.554 388 E N 1.023 121.067 120.200 -0.260 0.000 2.160 388 E HA -0.117 4.236 4.350 0.004 0.000 0.195 388 E C 2.220 178.703 176.600 -0.194 0.000 0.991 388 E CA 1.554 57.854 56.400 -0.166 0.000 0.810 388 E CB -0.404 29.214 29.700 -0.137 0.000 0.742 388 E HN 0.608 nan 8.360 nan 0.000 0.466 389 N N -0.859 117.657 118.700 -0.306 0.000 2.106 389 N HA -0.141 4.601 4.740 0.004 0.000 0.188 389 N C 1.276 176.681 175.510 -0.175 0.000 1.029 389 N CA 1.466 54.363 53.050 -0.254 0.000 0.848 389 N CB -0.253 38.065 38.487 -0.281 0.000 1.007 389 N HN 0.262 nan 8.380 nan 0.000 0.423 390 W N 0.789 121.939 121.300 -0.249 0.000 2.363 390 W HA 0.016 4.678 4.660 0.003 0.000 0.296 390 W C 2.018 178.343 176.519 -0.325 0.000 1.212 390 W CA 0.175 57.285 57.345 -0.393 0.000 1.260 390 W CB -1.289 28.042 29.460 -0.214 0.000 1.131 390 W HN -0.076 nan 8.180 nan 0.000 0.530 391 V N 0.674 120.609 119.914 0.035 0.000 2.358 391 V HA -0.237 3.885 4.120 0.004 0.000 0.246 391 V C 2.392 178.455 176.094 -0.050 0.000 1.047 391 V CA 1.888 64.196 62.300 0.012 0.000 1.035 391 V CB -0.565 31.275 31.823 0.029 0.000 0.658 391 V HN 0.073 nan 8.190 nan 0.000 0.452 392 E N -0.150 119.998 120.200 -0.086 0.000 2.106 392 E HA -0.138 4.214 4.350 0.004 0.000 0.192 392 E C 2.206 178.729 176.600 -0.129 0.000 0.984 392 E CA 1.227 57.571 56.400 -0.093 0.000 0.806 392 E CB -0.186 29.456 29.700 -0.097 0.000 0.750 392 E HN 0.571 nan 8.360 nan 0.000 0.458 393 I N 1.096 121.532 120.570 -0.224 0.000 2.151 393 I HA -0.337 3.835 4.170 0.004 0.000 0.243 393 I C 2.736 178.730 176.117 -0.204 0.000 1.080 393 I CA 1.309 62.429 61.300 -0.301 0.000 1.339 393 I CB -0.261 37.327 38.000 -0.687 0.000 1.039 393 I HN 0.075 nan 8.210 nan 0.000 0.409 394 Q N 0.971 120.662 119.800 -0.181 0.000 2.084 394 Q HA -0.189 4.153 4.340 0.004 0.000 0.202 394 Q C 2.292 178.289 176.000 -0.006 0.000 0.978 394 Q CA 1.681 57.464 55.803 -0.035 0.000 0.844 394 Q CB -0.160 28.588 28.738 0.018 0.000 0.898 394 Q HN 0.254 nan 8.270 nan 0.000 0.426 395 R N -0.937 119.550 120.500 -0.022 0.000 2.083 395 R HA -0.132 4.210 4.340 0.004 0.000 0.237 395 R C 2.170 178.468 176.300 -0.002 0.000 1.137 395 R CA 1.630 57.726 56.100 -0.006 0.000 0.951 395 R CB -0.448 29.844 30.300 -0.014 0.000 0.851 395 R HN 0.203 nan 8.270 nan 0.000 0.434 396 V N 0.931 120.833 119.914 -0.020 0.000 2.407 396 V HA -0.260 3.862 4.120 0.004 0.000 0.248 396 V C 2.207 178.308 176.094 0.012 0.000 1.055 396 V CA 1.636 63.930 62.300 -0.010 0.000 1.049 396 V CB -0.343 31.462 31.823 -0.029 0.000 0.662 396 V HN 0.360 nan 8.190 nan 0.000 0.455 397 M N -0.829 118.786 119.600 0.024 0.000 2.700 397 M HA -0.094 4.388 4.480 0.004 0.000 0.249 397 M C 2.083 178.419 176.300 0.059 0.000 1.082 397 M CA 1.139 56.472 55.300 0.054 0.000 1.077 397 M CB -0.252 32.406 32.600 0.096 0.000 1.477 397 M HN 0.210 nan 8.290 nan 0.000 0.529 398 R N -0.174 120.356 120.500 0.049 0.000 2.148 398 R HA 0.025 4.367 4.340 0.004 0.000 0.227 398 R C 1.186 177.525 176.300 0.065 0.000 1.103 398 R CA 0.624 56.757 56.100 0.055 0.000 0.983 398 R CB -0.576 29.750 30.300 0.043 0.000 0.874 398 R HN 0.368 nan 8.270 nan 0.000 0.451 399 G N -0.619 108.215 108.800 0.057 0.000 2.491 399 G HA2 -0.151 3.811 3.960 0.004 0.000 0.238 399 G HA3 -0.151 3.811 3.960 0.004 0.000 0.238 399 G C 0.032 174.992 174.900 0.099 0.000 1.277 399 G CA -0.098 45.046 45.100 0.073 0.000 0.851 399 G HN 0.295 nan 8.290 nan 0.000 0.573 400 H N 1.104 120.190 119.070 0.027 0.000 2.357 400 H HA -0.023 4.535 4.556 0.004 0.000 0.301 400 H C 2.267 177.613 175.328 0.029 0.000 1.082 400 H CA 1.818 57.884 56.048 0.030 0.000 1.342 400 H CB 0.384 30.160 29.762 0.023 0.000 1.389 400 H HN 0.383 nan 8.280 nan 0.000 0.511 401 K N 0.051 120.452 120.400 0.001 0.000 2.076 401 K HA 0.090 4.413 4.320 0.004 0.000 0.204 401 K C 2.370 178.940 176.600 -0.049 0.000 1.051 401 K CA 0.894 57.147 56.287 -0.058 0.000 0.949 401 K CB -0.519 31.989 32.500 0.015 0.000 0.726 401 K HN 0.358 nan 8.250 nan 0.000 0.443 402 A N 2.699 125.515 122.820 -0.007 0.000 1.978 402 A HA -0.215 4.107 4.320 0.004 0.000 0.220 402 A C 2.040 179.629 177.584 0.008 0.000 1.170 402 A CA 2.040 54.080 52.037 0.004 0.000 0.636 402 A CB -0.458 18.553 19.000 0.018 0.000 0.810 402 A HN 0.482 nan 8.150 nan 0.000 0.448 403 K N 0.028 120.428 120.400 -0.000 0.000 2.432 403 K HA -0.007 4.316 4.320 0.004 0.000 0.196 403 K C 1.149 177.747 176.600 -0.003 0.000 1.038 403 K CA 1.470 57.769 56.287 0.019 0.000 0.986 403 K CB -0.153 32.366 32.500 0.031 0.000 0.782 403 K HN 0.442 nan 8.250 nan 0.000 0.485 404 S N -0.288 115.384 115.700 -0.046 0.000 2.593 404 S HA 0.105 4.577 4.470 0.004 0.000 0.236 404 S C 0.061 174.643 174.600 -0.030 0.000 0.991 404 S CA -0.732 57.442 58.200 -0.043 0.000 0.963 404 S CB 0.109 63.256 63.200 -0.088 0.000 0.865 404 S HN 0.114 nan 8.310 nan 0.000 0.488 405 T N 3.271 117.815 114.554 -0.017 0.000 2.946 405 T HA 0.178 4.530 4.350 0.004 0.000 0.311 405 T C 0.202 174.893 174.700 -0.015 0.000 1.063 405 T CA 0.390 62.483 62.100 -0.011 0.000 1.139 405 T CB 0.856 69.725 68.868 0.002 0.000 0.994 405 T HN 0.413 nan 8.240 nan 0.000 0.547 406 S N 3.516 119.205 115.700 -0.018 0.000 2.430 406 S HA 0.465 4.938 4.470 0.004 0.000 0.289 406 S C -0.275 174.313 174.600 -0.021 0.000 1.143 406 S CA -0.916 57.267 58.200 -0.027 0.000 1.067 406 S CB -0.332 62.854 63.200 -0.023 0.000 0.964 406 S HN 0.487 nan 8.310 nan 0.000 0.485 407 L N 3.882 125.088 121.223 -0.029 0.000 2.360 407 L HA 0.513 4.855 4.340 0.004 0.000 0.271 407 L C 0.198 177.054 176.870 -0.023 0.000 1.057 407 L CA -0.963 53.868 54.840 -0.014 0.000 0.803 407 L CB 1.379 43.441 42.059 0.005 0.000 1.207 407 L HN 0.662 nan 8.230 nan 0.000 0.445 408 C N 2.644 121.942 119.300 -0.003 0.000 2.322 408 C HA 0.572 5.034 4.460 0.004 0.000 0.343 408 C C 1.073 176.064 174.990 0.001 0.000 1.190 408 C CA -0.611 58.406 59.018 -0.002 0.000 1.704 408 C CB -0.687 27.061 27.740 0.013 0.000 2.293 408 C HN 0.849 nan 8.230 nan 0.000 0.523 409 A N 5.459 128.270 122.820 -0.014 0.000 2.713 409 A HA 0.271 4.593 4.320 0.004 0.000 0.296 409 A C 1.490 179.072 177.584 -0.003 0.000 1.255 409 A CA -0.146 51.891 52.037 -0.000 0.000 0.955 409 A CB -0.280 18.714 19.000 -0.009 0.000 1.149 409 A HN 0.931 nan 8.150 nan 0.000 0.538 410 K N -0.448 119.948 120.400 -0.008 0.000 2.365 410 K HA 0.128 4.451 4.320 0.004 0.000 0.197 410 K C 0.843 177.431 176.600 -0.020 0.000 1.042 410 K CA 0.065 56.344 56.287 -0.013 0.000 0.987 410 K CB -0.022 32.471 32.500 -0.011 0.000 0.779 410 K HN 0.670 nan 8.250 nan 0.000 0.484 411 M N 0.728 120.310 119.600 -0.031 0.000 2.338 411 M HA -0.092 4.391 4.480 0.004 0.000 0.360 411 M C 0.616 176.895 176.300 -0.035 0.000 1.547 411 M CA 1.347 56.613 55.300 -0.056 0.000 1.001 411 M CB 0.067 32.591 32.600 -0.128 0.000 2.008 411 M HN 0.512 nan 8.290 nan 0.000 0.464 412 G N 3.974 112.763 108.800 -0.018 0.000 2.241 412 G HA2 -0.273 3.690 3.960 0.004 0.000 0.244 412 G HA3 -0.273 3.690 3.960 0.004 0.000 0.244 412 G C -0.242 174.651 174.900 -0.011 0.000 0.998 412 G CA 0.108 45.207 45.100 -0.002 0.000 0.621 412 G HN 0.686 nan 8.290 nan 0.000 0.519 413 L N 1.818 123.031 121.223 -0.017 0.000 2.534 413 L HA 0.413 4.755 4.340 0.004 0.000 0.271 413 L C 1.030 177.890 176.870 -0.016 0.000 1.178 413 L CA 1.012 55.841 54.840 -0.019 0.000 0.907 413 L CB -0.416 41.631 42.059 -0.020 0.000 1.164 413 L HN 0.388 nan 8.230 nan 0.000 0.482 414 N N 1.878 120.567 118.700 -0.017 0.000 2.708 414 N HA -0.183 4.559 4.740 0.004 0.000 0.251 414 N C -0.516 174.986 175.510 -0.013 0.000 1.123 414 N CA 1.018 54.059 53.050 -0.015 0.000 0.739 414 N CB -1.578 36.900 38.487 -0.014 0.000 1.113 414 N HN 0.343 nan 8.380 nan 0.000 0.561 415 V N 2.152 122.058 119.914 -0.013 0.000 2.389 415 V HA 0.263 4.385 4.120 0.004 0.000 0.264 415 V C -1.148 174.936 176.094 -0.017 0.000 1.049 415 V CA -0.940 61.351 62.300 -0.016 0.000 0.932 415 V CB 0.970 32.784 31.823 -0.016 0.000 1.011 415 V HN 0.062 nan 8.190 nan 0.000 0.475 416 P HA 0.339 nan 4.420 nan 0.000 0.278 416 P C -0.151 177.139 177.300 -0.018 0.000 1.258 416 P CA -0.426 62.667 63.100 -0.012 0.000 0.811 416 P CB 0.548 32.242 31.700 -0.009 0.000 1.063 417 N N 0.184 118.880 118.700 -0.006 0.000 2.754 417 N HA -0.116 4.627 4.740 0.004 0.000 0.248 417 N C 0.301 175.803 175.510 -0.014 0.000 1.093 417 N CA 0.584 53.632 53.050 -0.004 0.000 0.699 417 N CB -0.986 37.496 38.487 -0.008 0.000 1.016 417 N HN 0.526 nan 8.380 nan 0.000 0.552 418 K N 0.096 120.491 120.400 -0.008 0.000 2.358 418 K HA 0.101 4.423 4.320 0.004 0.000 0.200 418 K C 0.983 177.603 176.600 0.033 0.000 1.030 418 K CA -0.072 56.211 56.287 -0.006 0.000 1.097 418 K CB 0.334 32.832 32.500 -0.004 0.000 0.862 418 K HN 0.526 nan 8.250 nan 0.000 0.534 419 N N 1.535 120.264 118.700 0.048 0.000 2.381 419 N HA -0.015 4.727 4.740 0.004 0.000 0.254 419 N C -0.475 175.110 175.510 0.124 0.000 1.264 419 N CA -0.080 53.020 53.050 0.084 0.000 0.942 419 N CB 0.558 39.100 38.487 0.092 0.000 1.190 419 N HN -0.198 nan 8.380 nan 0.000 0.495 420 N N -0.030 118.789 118.700 0.198 0.000 2.549 420 N HA 0.259 5.001 4.740 0.004 0.000 0.281 420 N C -2.288 173.413 175.510 0.319 0.000 1.084 420 N CA -1.621 51.602 53.050 0.287 0.000 0.862 420 N CB 1.657 40.400 38.487 0.426 0.000 1.333 420 N HN 0.344 nan 8.380 nan 0.000 0.523 421 P HA 0.009 nan 4.420 nan 0.000 0.239 421 P C 0.751 178.120 177.300 0.114 0.000 1.184 421 P CA 0.357 63.549 63.100 0.153 0.000 0.760 421 P CB 0.274 32.032 31.700 0.097 0.000 0.884 422 A N -1.547 121.334 122.820 0.103 0.000 2.119 422 A HA -0.020 4.302 4.320 0.004 0.000 0.216 422 A C 0.486 177.882 177.584 -0.314 0.000 1.152 422 A CA 0.645 52.593 52.037 -0.148 0.000 0.708 422 A CB -0.754 18.101 19.000 -0.241 0.000 0.805 422 A HN 0.155 nan 8.150 nan 0.000 0.460 423 Y N -0.126 120.250 120.300 0.126 0.000 2.429 423 Y HA 0.484 5.036 4.550 0.004 0.000 0.342 423 Y C -2.237 173.758 175.900 0.158 0.000 1.004 423 Y CA -2.926 55.255 58.100 0.136 0.000 1.075 423 Y CB 1.144 39.815 38.460 0.352 0.000 1.214 423 Y HN 0.025 nan 8.280 nan 0.000 0.455 424 P HA 0.327 nan 4.420 nan 0.000 0.274 424 P C 0.407 177.943 177.300 0.393 0.000 1.231 424 P CA 0.309 63.541 63.100 0.220 0.000 0.790 424 P CB 1.142 32.894 31.700 0.087 0.000 0.951 425 G N 1.276 110.278 108.800 0.336 0.000 2.642 425 G HA2 -0.195 3.767 3.960 0.004 0.000 0.231 425 G HA3 -0.195 3.767 3.960 0.004 0.000 0.231 425 G C -0.684 174.418 174.900 0.337 0.000 1.338 425 G CA -0.097 45.239 45.100 0.393 0.000 0.883 425 G HN 0.817 nan 8.290 nan 0.000 0.570 426 K N 0.996 121.548 120.400 0.253 0.000 2.312 426 K HA 0.628 4.950 4.320 0.004 0.000 0.287 426 K C 0.641 177.328 176.600 0.144 0.000 1.062 426 K CA 0.615 56.978 56.287 0.127 0.000 0.934 426 K CB 0.423 32.925 32.500 0.003 0.000 1.027 426 K HN 1.074 nan 8.250 nan 0.000 0.478 427 T N 0.836 115.478 114.554 0.146 0.000 2.916 427 T HA 0.910 5.262 4.350 0.004 0.000 0.292 427 T C -0.631 174.087 174.700 0.031 0.000 1.064 427 T CA -0.764 61.404 62.100 0.113 0.000 1.011 427 T CB 1.860 70.839 68.868 0.186 0.000 1.152 427 T HN 0.606 nan 8.240 nan 0.000 0.510 428 A N 0.418 123.219 122.820 -0.031 0.000 2.529 428 A HA 0.689 5.012 4.320 0.004 0.000 0.296 428 A C -1.607 175.952 177.584 -0.042 0.000 1.205 428 A CA -0.967 51.056 52.037 -0.023 0.000 0.671 428 A CB 0.238 19.219 19.000 -0.032 0.000 1.301 428 A HN 0.859 nan 8.150 nan 0.000 0.450 429 Y N 0.013 120.220 120.300 -0.156 0.000 2.426 429 Y HA 0.262 4.814 4.550 0.003 0.000 0.344 429 Y C 1.696 177.407 175.900 -0.315 0.000 1.256 429 Y CA 0.582 58.563 58.100 -0.198 0.000 1.451 429 Y CB 1.222 39.618 38.460 -0.106 0.000 1.342 429 Y HN 0.612 nan 8.280 nan 0.000 0.600 430 V N 5.549 124.944 119.914 -0.865 0.000 2.490 430 V HA -0.236 3.887 4.120 0.004 0.000 0.250 430 V C -0.135 175.428 176.094 -0.886 0.000 1.061 430 V CA 1.580 63.266 62.300 -1.023 0.000 1.064 430 V CB -0.702 30.345 31.823 -1.293 0.000 0.670 430 V HN 0.613 nan 8.190 nan 0.000 0.461 431 Y N 1.152 120.909 120.300 -0.904 0.000 2.676 431 Y HA 0.735 5.287 4.550 0.004 0.000 0.338 431 Y C 0.282 176.025 175.900 -0.262 0.000 1.057 431 Y CA -0.441 57.376 58.100 -0.470 0.000 1.314 431 Y CB 0.014 38.260 38.460 -0.357 0.000 1.164 431 Y HN 0.287 nan 8.280 nan 0.000 0.509 432 A N 1.651 124.424 122.820 -0.078 0.000 2.601 432 A HA 0.704 5.026 4.320 0.004 0.000 0.291 432 A C -0.249 177.309 177.584 -0.043 0.000 1.075 432 A CA -0.897 51.109 52.037 -0.051 0.000 0.671 432 A CB 1.255 20.237 19.000 -0.030 0.000 1.277 432 A HN 0.567 nan 8.150 nan 0.000 0.417 433 E N -0.284 119.897 120.200 -0.031 0.000 2.789 433 E HA 0.084 4.436 4.350 0.004 0.000 0.208 433 E C 0.414 177.006 176.600 -0.013 0.000 0.988 433 E CA -0.112 56.286 56.400 -0.004 0.000 1.092 433 E CB 0.880 30.588 29.700 0.013 0.000 1.066 433 E HN 0.661 nan 8.360 nan 0.000 0.465 434 E N 1.482 121.658 120.200 -0.039 0.000 2.047 434 E HA -0.131 4.221 4.350 0.004 0.000 0.191 434 E C 1.915 178.463 176.600 -0.087 0.000 0.987 434 E CA 1.624 57.988 56.400 -0.061 0.000 0.799 434 E CB -0.034 29.622 29.700 -0.074 0.000 0.752 434 E HN 0.280 nan 8.360 nan 0.000 0.449 435 A N 0.832 123.596 122.820 -0.095 0.000 1.908 435 A HA -0.108 4.214 4.320 0.004 0.000 0.218 435 A C 2.444 179.976 177.584 -0.087 0.000 1.181 435 A CA 2.317 54.283 52.037 -0.119 0.000 0.627 435 A CB -1.104 17.849 19.000 -0.078 0.000 0.818 435 A HN 0.383 nan 8.150 nan 0.000 0.445 436 A N -0.363 122.436 122.820 -0.035 0.000 1.877 436 A HA -0.166 4.156 4.320 0.004 0.000 0.216 436 A C 2.243 179.841 177.584 0.024 0.000 1.186 436 A CA 1.526 53.550 52.037 -0.022 0.000 0.620 436 A CB -0.506 18.542 19.000 0.079 0.000 0.822 436 A HN 0.541 nan 8.150 nan 0.000 0.443 437 R N -0.980 119.551 120.500 0.052 0.000 2.091 437 R HA -0.146 4.196 4.340 0.004 0.000 0.238 437 R C 2.350 178.671 176.300 0.035 0.000 1.136 437 R CA 1.286 57.429 56.100 0.072 0.000 0.959 437 R CB -0.672 29.635 30.300 0.010 0.000 0.856 437 R HN 0.551 nan 8.270 nan 0.000 0.437 438 G N 0.689 109.457 108.800 -0.054 0.000 2.422 438 G HA2 -0.275 3.687 3.960 0.004 0.000 0.218 438 G HA3 -0.275 3.687 3.960 0.004 0.000 0.218 438 G C 1.381 176.213 174.900 -0.114 0.000 1.140 438 G CA 0.434 45.484 45.100 -0.083 0.000 0.775 438 G HN 0.203 nan 8.290 nan 0.000 0.545 439 M N -0.666 118.837 119.600 -0.162 0.000 2.065 439 M HA -0.081 4.401 4.480 0.004 0.000 0.259 439 M C 2.405 178.602 176.300 -0.172 0.000 1.069 439 M CA 1.565 56.739 55.300 -0.211 0.000 1.110 439 M CB -0.196 32.225 32.600 -0.298 0.000 1.328 439 M HN 0.374 nan 8.290 nan 0.000 0.405 440 Y N -1.449 118.850 120.300 -0.003 0.000 2.242 440 Y HA -0.287 4.265 4.550 0.004 0.000 0.291 440 Y C 2.482 178.427 175.900 0.074 0.000 1.137 440 Y CA 1.677 59.764 58.100 -0.022 0.000 1.181 440 Y CB -0.665 37.709 38.460 -0.144 0.000 0.989 440 Y HN 0.474 nan 8.280 nan 0.000 0.527 441 H N -0.928 118.192 119.070 0.082 0.000 2.319 441 H HA -0.228 4.330 4.556 0.004 0.000 0.299 441 H C 2.183 177.469 175.328 -0.070 0.000 1.092 441 H CA 2.370 58.423 56.048 0.009 0.000 1.302 441 H CB -0.348 29.390 29.762 -0.041 0.000 1.373 441 H HN 0.343 nan 8.280 nan 0.000 0.497 442 H N -1.126 117.746 119.070 -0.331 0.000 2.353 442 H HA -0.148 4.411 4.556 0.004 0.000 0.300 442 H C 2.108 177.151 175.328 -0.476 0.000 1.090 442 H CA 1.982 57.650 56.048 -0.633 0.000 1.327 442 H CB -0.744 28.420 29.762 -0.997 0.000 1.383 442 H HN 0.582 nan 8.280 nan 0.000 0.508 443 W N 0.669 121.711 121.300 -0.432 0.000 2.318 443 W HA -0.287 4.375 4.660 0.004 0.000 0.313 443 W C 2.869 179.241 176.519 -0.244 0.000 1.221 443 W CA 2.443 59.700 57.345 -0.146 0.000 1.266 443 W CB -0.790 28.736 29.460 0.109 0.000 1.150 443 W HN 0.228 nan 8.180 nan 0.000 0.496 444 S N 0.344 116.088 115.700 0.073 0.000 2.383 444 S HA -0.240 4.232 4.470 0.004 0.000 0.229 444 S C 1.979 176.346 174.600 -0.388 0.000 1.030 444 S CA 1.744 59.864 58.200 -0.134 0.000 1.002 444 S CB -0.377 62.840 63.200 0.028 0.000 0.829 444 S HN 0.414 nan 8.310 nan 0.000 0.467 445 R N -0.017 120.180 120.500 -0.504 0.000 2.066 445 R HA 0.028 4.370 4.340 0.004 0.000 0.232 445 R C 2.525 178.514 176.300 -0.518 0.000 1.131 445 R CA 1.592 57.390 56.100 -0.504 0.000 0.955 445 R CB -0.372 29.591 30.300 -0.563 0.000 0.851 445 R HN 0.440 nan 8.270 nan 0.000 0.432 446 M N 0.027 119.231 119.600 -0.661 0.000 2.202 446 M HA -0.128 4.354 4.480 0.004 0.000 0.262 446 M C 2.100 178.097 176.300 -0.504 0.000 1.063 446 M CA 1.502 56.454 55.300 -0.579 0.000 1.097 446 M CB -0.557 31.732 32.600 -0.517 0.000 1.382 446 M HN 0.164 nan 8.290 nan 0.000 0.413 447 M N -0.470 118.767 119.600 -0.605 0.000 2.419 447 M HA -0.030 4.452 4.480 0.004 0.000 0.264 447 M C 2.018 178.076 176.300 -0.403 0.000 1.082 447 M CA 1.349 56.284 55.300 -0.608 0.000 1.119 447 M CB -0.781 31.203 32.600 -1.027 0.000 1.398 447 M HN 0.425 nan 8.290 nan 0.000 0.453 448 S N -1.538 113.953 115.700 -0.347 0.000 2.520 448 S HA 0.176 4.648 4.470 0.004 0.000 0.219 448 S C 0.396 174.880 174.600 -0.193 0.000 1.028 448 S CA -0.444 57.620 58.200 -0.226 0.000 0.921 448 S CB 0.255 63.345 63.200 -0.183 0.000 0.844 448 S HN 0.388 nan 8.310 nan 0.000 0.495 449 E N 3.109 123.167 120.200 -0.237 0.000 2.055 449 E HA 0.268 4.620 4.350 0.004 0.000 0.274 449 E C -1.904 174.559 176.600 -0.228 0.000 0.949 449 E CA -2.315 53.963 56.400 -0.204 0.000 0.775 449 E CB 1.413 30.987 29.700 -0.210 0.000 1.097 449 E HN 0.245 nan 8.360 nan 0.000 0.404 450 P HA -0.132 nan 4.420 nan 0.000 0.222 450 P C 0.359 177.554 177.300 -0.175 0.000 1.147 450 P CA 0.879 63.886 63.100 -0.155 0.000 0.790 450 P CB 0.446 32.091 31.700 -0.091 0.000 0.780 451 S N -1.982 113.618 115.700 -0.166 0.000 2.548 451 S HA 0.307 4.780 4.470 0.004 0.000 0.286 451 S C 0.159 174.685 174.600 -0.125 0.000 1.098 451 S CA -0.798 57.335 58.200 -0.112 0.000 0.930 451 S CB 0.480 63.673 63.200 -0.012 0.000 1.070 451 S HN -0.029 nan 8.310 nan 0.000 0.480 452 W N 1.859 123.185 121.300 0.043 0.000 2.387 452 W HA -0.057 4.605 4.660 0.003 0.000 0.272 452 W C 1.486 178.030 176.519 0.042 0.000 1.224 452 W CA 0.572 57.954 57.345 0.062 0.000 1.210 452 W CB -0.129 29.369 29.460 0.063 0.000 1.125 452 W HN 0.742 nan 8.180 nan 0.000 0.572 453 D N -0.553 119.966 120.400 0.199 0.000 2.149 453 D HA -0.224 4.418 4.640 0.004 0.000 0.194 453 D C 2.212 178.573 176.300 0.100 0.000 1.001 453 D CA 2.638 56.712 54.000 0.123 0.000 0.849 453 D CB -0.732 40.111 40.800 0.072 0.000 0.939 453 D HN 0.291 nan 8.370 nan 0.000 0.449 454 T N -2.295 112.305 114.554 0.077 0.000 3.034 454 T HA 0.049 4.402 4.350 0.004 0.000 0.248 454 T C 1.847 176.614 174.700 0.113 0.000 1.040 454 T CA -0.134 62.007 62.100 0.067 0.000 1.107 454 T CB -0.348 68.534 68.868 0.022 0.000 0.932 454 T HN 0.010 nan 8.240 nan 0.000 0.474 455 L N 2.212 123.499 121.223 0.106 0.000 2.156 455 L HA 0.261 4.603 4.340 0.004 0.000 0.208 455 L C 0.977 178.167 176.870 0.535 0.000 1.095 455 L CA 0.950 55.902 54.840 0.187 0.000 0.770 455 L CB -0.752 41.185 42.059 -0.203 0.000 0.914 455 L HN 0.394 nan 8.230 nan 0.000 0.439 456 K N 0.970 121.658 120.400 0.480 0.000 2.380 456 K HA 0.183 4.505 4.320 0.004 0.000 0.267 456 K C -2.213 174.286 176.600 -0.168 0.000 0.990 456 K CA -1.302 55.117 56.287 0.220 0.000 0.946 456 K CB -0.846 31.744 32.500 0.150 0.000 0.937 456 K HN 0.022 nan 8.250 nan 0.000 0.491 457 P HA 0.000 nan 4.420 nan 0.000 0.216 457 P CA 0.000 62.690 63.100 -0.683 0.000 0.800 457 P CB 0.000 31.175 31.700 -0.875 0.000 0.726