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 2e8u_1_B DATA FIRST_RESID 9 DATA SEQUENCE KIDELINNDP VWSSQNESLI SKPYNHILLK PGKNFRLNLI VQINRVMNLP DATA SEQUENCE KDQLAIVSQI VELLHNSSLL IDDIEDNAPL RRGQTTSHLI FGVPSTINTA DATA SEQUENCE NYMYFRAMQL VSQLTTKEPL YHNLITIFNE ELINLHRGQG LDIYWRDFLP DATA SEQUENCE EIIPTQEMYL NMVMNKTGGL FRLTLRLMEA LSPSSXXXHS LVPFINLLGI DATA SEQUENCE IYQIRDDYLN LKDFQXXXXX XFAEDITEGK LSFPIVHALN FTKTKGQTEQ DATA SEQUENCE HNEILRILLL RTSDKDIKLK LIQILEFDTN SLAYTKNFIN QLVNMIKNDX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXD ELLYIIDHLS 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 9 K HA 0.000 nan 4.320 nan 0.000 0.191 9 K C 0.000 176.602 176.600 0.003 0.000 0.988 9 K CA 0.000 56.288 56.287 0.002 0.000 0.838 9 K CB 0.000 32.501 32.500 0.002 0.000 1.064 10 I N 2.565 123.137 120.570 0.003 0.000 2.163 10 I HA -0.216 3.953 4.170 -0.000 0.000 0.240 10 I C 2.127 178.246 176.117 0.004 0.000 1.081 10 I CA 2.041 63.343 61.300 0.003 0.000 1.353 10 I CB -0.861 37.140 38.000 0.003 0.000 1.054 10 I HN 0.281 nan 8.210 nan 0.000 0.407 11 D N 0.935 121.337 120.400 0.003 0.000 2.127 11 D HA -0.312 4.328 4.640 -0.000 0.000 0.190 11 D C 2.200 178.502 176.300 0.004 0.000 1.000 11 D CA 2.027 56.029 54.000 0.003 0.000 0.839 11 D CB -0.081 40.720 40.800 0.002 0.000 0.955 11 D HN 0.376 nan 8.370 nan 0.000 0.446 12 E N -0.954 119.249 120.200 0.004 0.000 2.209 12 E HA -0.201 4.149 4.350 -0.000 0.000 0.196 12 E C 2.056 178.661 176.600 0.007 0.000 0.993 12 E CA 0.587 56.990 56.400 0.005 0.000 0.819 12 E CB -0.139 29.564 29.700 0.005 0.000 0.745 12 E HN 0.339 nan 8.360 nan 0.000 0.477 13 L N 1.353 122.581 121.223 0.008 0.000 2.023 13 L HA -0.064 4.276 4.340 -0.000 0.000 0.205 13 L C 2.268 179.144 176.870 0.010 0.000 1.073 13 L CA 1.634 56.481 54.840 0.010 0.000 0.745 13 L CB -0.439 41.626 42.059 0.010 0.000 0.900 13 L HN 0.390 nan 8.230 nan 0.000 0.435 14 I N -3.390 117.185 120.570 0.007 0.000 3.444 14 I HA 0.024 4.194 4.170 -0.000 0.000 0.287 14 I C 0.970 177.090 176.117 0.005 0.000 1.302 14 I CA 0.804 62.108 61.300 0.006 0.000 1.368 14 I CB -0.504 37.498 38.000 0.003 0.000 1.048 14 I HN 0.240 nan 8.210 nan 0.000 0.487 15 N N 1.473 120.176 118.700 0.006 0.000 2.204 15 N HA 0.199 4.938 4.740 -0.000 0.000 0.219 15 N C -0.683 174.831 175.510 0.007 0.000 1.151 15 N CA 0.001 53.054 53.050 0.005 0.000 0.867 15 N CB 0.398 38.888 38.487 0.004 0.000 1.043 15 N HN 0.443 nan 8.380 nan 0.000 0.516 16 N N -0.088 118.618 118.700 0.010 0.000 2.469 16 N HA 0.263 5.003 4.740 -0.000 0.000 0.286 16 N C -0.967 174.552 175.510 0.016 0.000 1.275 16 N CA -0.516 52.542 53.050 0.013 0.000 0.790 16 N CB 1.181 39.678 38.487 0.016 0.000 1.446 16 N HN -0.136 nan 8.380 nan 0.000 0.501 17 D N 0.604 121.017 120.400 0.021 0.000 2.344 17 D HA 0.214 4.854 4.640 -0.000 0.000 0.244 17 D C -1.939 174.383 176.300 0.037 0.000 1.134 17 D CA -0.650 53.364 54.000 0.023 0.000 0.930 17 D CB 0.017 40.833 40.800 0.026 0.000 1.175 17 D HN 0.314 nan 8.370 nan 0.000 0.437 18 P HA -0.016 nan 4.420 nan 0.000 0.267 18 P C -0.251 177.111 177.300 0.104 0.000 1.200 18 P CA -0.170 62.966 63.100 0.059 0.000 0.772 18 P CB 0.477 32.204 31.700 0.045 0.000 0.855 19 V N 3.702 123.684 119.914 0.114 0.000 2.775 19 V HA 0.210 4.330 4.120 -0.000 0.000 0.299 19 V C 0.110 176.360 176.094 0.261 0.000 1.062 19 V CA 0.037 62.417 62.300 0.132 0.000 1.063 19 V CB 0.739 32.602 31.823 0.066 0.000 0.994 19 V HN 0.676 nan 8.190 nan 0.000 0.483 20 W N 4.650 125.947 121.300 -0.005 0.000 2.957 20 W HA 0.407 5.067 4.660 -0.000 0.000 0.327 20 W C -0.159 176.360 176.519 0.000 0.000 1.039 20 W CA -0.636 56.705 57.345 -0.006 0.000 1.257 20 W CB 2.010 31.471 29.460 0.002 0.000 1.238 20 W HN 0.724 nan 8.180 nan 0.000 0.406 21 S N 1.694 117.081 115.700 -0.522 0.000 2.652 21 S HA 0.213 4.683 4.470 -0.000 0.000 0.270 21 S C 1.269 175.609 174.600 -0.434 0.000 1.243 21 S CA 0.222 58.209 58.200 -0.356 0.000 0.999 21 S CB 1.806 64.838 63.200 -0.281 0.000 0.973 21 S HN 0.550 nan 8.310 nan 0.000 0.544 22 S N 0.862 116.441 115.700 -0.202 0.000 2.447 22 S HA -0.160 4.310 4.470 -0.000 0.000 0.233 22 S C 1.487 175.981 174.600 -0.176 0.000 1.006 22 S CA 0.886 59.008 58.200 -0.130 0.000 0.957 22 S CB -0.635 62.539 63.200 -0.043 0.000 0.773 22 S HN 0.713 nan 8.310 nan 0.000 0.507 23 Q N 2.066 121.733 119.800 -0.221 0.000 2.079 23 Q HA 0.097 4.437 4.340 -0.000 0.000 0.200 23 Q C 2.129 177.957 176.000 -0.288 0.000 0.974 23 Q CA 1.557 57.243 55.803 -0.195 0.000 0.840 23 Q CB -0.528 28.112 28.738 -0.164 0.000 0.898 23 Q HN 0.566 nan 8.270 nan 0.000 0.430 24 N N 0.532 118.905 118.700 -0.546 0.000 2.058 24 N HA -0.195 4.544 4.740 -0.000 0.000 0.191 24 N C 1.689 176.873 175.510 -0.544 0.000 1.037 24 N CA 1.390 53.951 53.050 -0.816 0.000 0.848 24 N CB -0.416 36.971 38.487 -1.833 0.000 1.021 24 N HN 0.249 nan 8.380 nan 0.000 0.422 25 E N 1.119 121.025 120.200 -0.490 0.000 2.147 25 E HA -0.133 4.217 4.350 -0.000 0.000 0.199 25 E C 1.613 178.299 176.600 0.142 0.000 1.005 25 E CA 1.691 58.230 56.400 0.232 0.000 0.810 25 E CB -0.169 29.714 29.700 0.305 0.000 0.736 25 E HN 0.304 nan 8.360 nan 0.000 0.460 26 S N -0.214 115.491 115.700 0.007 0.000 2.406 26 S HA -0.010 4.460 4.470 -0.000 0.000 0.228 26 S C 1.950 176.557 174.600 0.013 0.000 1.020 26 S CA 0.689 58.904 58.200 0.025 0.000 0.965 26 S CB -0.171 63.027 63.200 -0.003 0.000 0.798 26 S HN 0.233 nan 8.310 nan 0.000 0.488 27 L N 1.131 122.340 121.223 -0.023 0.000 2.027 27 L HA -0.074 4.265 4.340 -0.000 0.000 0.206 27 L C 2.000 178.869 176.870 -0.001 0.000 1.074 27 L CA 1.001 55.831 54.840 -0.017 0.000 0.745 27 L CB -0.435 41.599 42.059 -0.041 0.000 0.898 27 L HN 0.297 nan 8.230 nan 0.000 0.433 28 I N -0.798 119.800 120.570 0.047 0.000 2.614 28 I HA -0.167 4.003 4.170 -0.000 0.000 0.258 28 I C 2.437 178.569 176.117 0.025 0.000 1.189 28 I CA 1.134 62.451 61.300 0.029 0.000 1.462 28 I CB -1.187 36.819 38.000 0.010 0.000 1.092 28 I HN 0.128 nan 8.210 nan 0.000 0.442 29 S N 0.451 116.194 115.700 0.072 0.000 2.522 29 S HA -0.029 4.441 4.470 -0.000 0.000 0.227 29 S C 1.806 176.417 174.600 0.019 0.000 0.986 29 S CA 0.289 58.553 58.200 0.106 0.000 0.929 29 S CB -0.013 63.283 63.200 0.160 0.000 0.769 29 S HN 0.439 nan 8.310 nan 0.000 0.529 30 K N 1.513 121.831 120.400 -0.138 0.000 2.059 30 K HA -0.144 4.176 4.320 -0.000 0.000 0.212 30 K C -0.938 175.278 176.600 -0.639 0.000 1.050 30 K CA 1.641 57.709 56.287 -0.364 0.000 0.927 30 K CB -1.251 30.909 32.500 -0.567 0.000 0.714 30 K HN 0.289 nan 8.250 nan 0.000 0.447 31 P HA -0.174 nan 4.420 nan 0.000 0.218 31 P C 0.967 178.267 177.300 -0.001 0.000 1.149 31 P CA 1.065 63.892 63.100 -0.455 0.000 0.817 31 P CB 0.010 31.577 31.700 -0.222 0.000 0.785 32 Y N 0.461 120.716 120.300 -0.076 0.000 2.243 32 Y HA -0.080 4.470 4.550 -0.000 0.000 0.293 32 Y C 1.946 177.863 175.900 0.029 0.000 1.124 32 Y CA 1.413 59.514 58.100 0.001 0.000 1.159 32 Y CB -0.744 37.721 38.460 0.008 0.000 1.008 32 Y HN -0.157 nan 8.280 nan 0.000 0.527 33 N N -0.543 118.199 118.700 0.069 0.000 2.223 33 N HA -0.209 4.531 4.740 -0.000 0.000 0.185 33 N C 1.703 177.206 175.510 -0.011 0.000 1.016 33 N CA 1.606 54.667 53.050 0.018 0.000 0.863 33 N CB -0.700 37.838 38.487 0.085 0.000 0.983 33 N HN 0.559 nan 8.380 nan 0.000 0.429 34 H N 0.722 119.789 119.070 -0.005 0.000 2.319 34 H HA 0.036 4.591 4.556 -0.000 0.000 0.299 34 H C 2.070 177.398 175.328 0.001 0.000 1.092 34 H CA 1.538 57.635 56.048 0.081 0.000 1.302 34 H CB -0.270 29.665 29.762 0.288 0.000 1.373 34 H HN 0.210 nan 8.280 nan 0.000 0.497 35 I N -0.517 119.987 120.570 -0.109 0.000 2.500 35 I HA -0.132 4.038 4.170 -0.000 0.000 0.252 35 I C 1.963 177.935 176.117 -0.242 0.000 1.142 35 I CA 0.576 61.770 61.300 -0.177 0.000 1.451 35 I CB -0.033 37.903 38.000 -0.107 0.000 1.093 35 I HN 0.349 nan 8.210 nan 0.000 0.430 36 L N 0.312 121.344 121.223 -0.319 0.000 2.191 36 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 36 L C 1.919 178.706 176.870 -0.139 0.000 1.103 36 L CA 1.132 55.814 54.840 -0.264 0.000 0.769 36 L CB -0.106 41.775 42.059 -0.296 0.000 0.908 36 L HN 0.322 nan 8.230 nan 0.000 0.438 37 L N -0.512 120.626 121.223 -0.141 0.000 2.645 37 L HA -0.020 4.320 4.340 -0.000 0.000 0.235 37 L C 1.134 177.944 176.870 -0.100 0.000 1.150 37 L CA 0.224 55.005 54.840 -0.098 0.000 0.911 37 L CB -0.069 41.933 42.059 -0.094 0.000 1.077 37 L HN 0.031 nan 8.230 nan 0.000 0.438 38 K N -0.400 119.936 120.400 -0.108 0.000 2.676 38 K HA 0.281 4.600 4.320 -0.000 0.000 0.205 38 K C -2.148 174.440 176.600 -0.021 0.000 1.084 38 K CA -1.672 54.571 56.287 -0.072 0.000 1.057 38 K CB 0.260 32.697 32.500 -0.104 0.000 0.791 38 K HN -0.088 nan 8.250 nan 0.000 0.484 39 P HA -0.252 nan 4.420 nan 0.000 0.299 39 P C 0.206 177.545 177.300 0.065 0.000 1.970 39 P CA 1.309 64.429 63.100 0.032 0.000 1.766 39 P CB 0.038 31.761 31.700 0.038 0.000 0.236 40 G N -2.939 105.919 108.800 0.096 0.000 2.341 40 G HA2 0.370 4.330 3.960 -0.000 0.000 0.299 40 G HA3 0.370 4.330 3.960 -0.000 0.000 0.299 40 G C -0.615 174.375 174.900 0.150 0.000 1.274 40 G CA -0.203 44.981 45.100 0.140 0.000 0.853 40 G HN 0.351 nan 8.290 nan 0.000 0.493 41 K N 0.521 121.039 120.400 0.198 0.000 2.487 41 K HA 0.163 4.483 4.320 -0.000 0.000 0.192 41 K C 0.861 177.592 176.600 0.218 0.000 1.027 41 K CA 0.199 56.617 56.287 0.219 0.000 1.054 41 K CB 0.040 32.702 32.500 0.270 0.000 0.824 41 K HN 0.413 nan 8.250 nan 0.000 0.510 42 N N 0.173 118.983 118.700 0.184 0.000 2.708 42 N HA -0.252 4.488 4.740 -0.000 0.000 0.251 42 N C 0.573 176.148 175.510 0.109 0.000 1.123 42 N CA 0.591 53.712 53.050 0.119 0.000 0.739 42 N CB -1.073 37.465 38.487 0.085 0.000 1.113 42 N HN 0.231 nan 8.380 nan 0.000 0.561 43 F N 1.579 121.563 119.950 0.058 0.000 2.043 43 F HA -0.239 4.288 4.527 -0.000 0.000 0.297 43 F C 2.403 178.208 175.800 0.007 0.000 1.118 43 F CA 2.313 60.350 58.000 0.063 0.000 1.202 43 F CB -0.237 38.862 39.000 0.166 0.000 0.965 43 F HN 0.092 nan 8.300 nan 0.000 0.482 44 R N -0.116 120.291 120.500 -0.155 0.000 2.081 44 R HA -0.162 4.178 4.340 -0.000 0.000 0.235 44 R C 2.212 178.392 176.300 -0.201 0.000 1.131 44 R CA 1.682 57.627 56.100 -0.258 0.000 0.960 44 R CB -0.873 29.230 30.300 -0.328 0.000 0.856 44 R HN 0.440 nan 8.270 nan 0.000 0.436 45 L N 1.214 122.361 121.223 -0.127 0.000 2.017 45 L HA -0.177 4.162 4.340 -0.000 0.000 0.208 45 L C 1.326 178.144 176.870 -0.087 0.000 1.073 45 L CA 1.918 56.712 54.840 -0.077 0.000 0.745 45 L CB -0.315 41.728 42.059 -0.026 0.000 0.894 45 L HN 0.100 nan 8.230 nan 0.000 0.432 46 N N -0.687 117.949 118.700 -0.106 0.000 2.084 46 N HA -0.207 4.533 4.740 -0.000 0.000 0.190 46 N C 1.701 177.126 175.510 -0.141 0.000 1.030 46 N CA 1.413 54.403 53.050 -0.100 0.000 0.849 46 N CB -0.367 38.073 38.487 -0.079 0.000 1.012 46 N HN 0.207 nan 8.380 nan 0.000 0.423 47 L N 1.260 122.326 121.223 -0.260 0.000 2.043 47 L HA -0.112 4.228 4.340 -0.000 0.000 0.212 47 L C 1.733 178.535 176.870 -0.113 0.000 1.075 47 L CA 1.406 56.105 54.840 -0.235 0.000 0.752 47 L CB -0.554 41.295 42.059 -0.350 0.000 0.891 47 L HN 0.278 nan 8.230 nan 0.000 0.432 48 I N -1.971 118.538 120.570 -0.102 0.000 2.127 48 I HA -0.337 3.833 4.170 -0.000 0.000 0.241 48 I C 2.332 178.424 176.117 -0.041 0.000 1.075 48 I CA 1.362 62.626 61.300 -0.059 0.000 1.334 48 I CB -0.427 37.540 38.000 -0.055 0.000 1.040 48 I HN 0.053 nan 8.210 nan 0.000 0.405 49 V N 0.421 120.310 119.914 -0.042 0.000 2.332 49 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 49 V C 2.534 178.613 176.094 -0.025 0.000 1.055 49 V CA 1.655 63.938 62.300 -0.027 0.000 1.038 49 V CB -0.715 31.095 31.823 -0.022 0.000 0.651 49 V HN 0.445 nan 8.190 nan 0.000 0.450 50 Q N -0.206 119.575 119.800 -0.032 0.000 1.975 50 Q HA -0.159 4.181 4.340 -0.000 0.000 0.205 50 Q C 2.269 178.255 176.000 -0.025 0.000 0.990 50 Q CA 2.003 57.791 55.803 -0.025 0.000 0.845 50 Q CB -0.641 28.082 28.738 -0.025 0.000 0.913 50 Q HN 0.576 nan 8.270 nan 0.000 0.420 51 I N 1.410 121.965 120.570 -0.025 0.000 2.399 51 I HA -0.284 3.886 4.170 -0.000 0.000 0.254 51 I C 2.153 178.256 176.117 -0.023 0.000 1.146 51 I CA 0.882 62.169 61.300 -0.022 0.000 1.412 51 I CB -0.467 37.529 38.000 -0.007 0.000 1.076 51 I HN 0.345 nan 8.210 nan 0.000 0.432 52 N N 1.024 119.712 118.700 -0.021 0.000 2.519 52 N HA -0.165 4.575 4.740 -0.000 0.000 0.186 52 N C 1.882 177.381 175.510 -0.019 0.000 1.062 52 N CA 0.461 53.500 53.050 -0.018 0.000 0.910 52 N CB 0.109 38.587 38.487 -0.015 0.000 0.958 52 N HN 0.345 nan 8.380 nan 0.000 0.445 53 R N -0.252 120.235 120.500 -0.021 0.000 2.105 53 R HA -0.066 4.274 4.340 -0.000 0.000 0.239 53 R C 1.917 178.203 176.300 -0.023 0.000 1.135 53 R CA 1.060 57.148 56.100 -0.020 0.000 0.967 53 R CB 0.101 30.389 30.300 -0.020 0.000 0.861 53 R HN 0.092 nan 8.270 nan 0.000 0.442 54 V N -0.206 119.691 119.914 -0.029 0.000 3.125 54 V HA -0.041 4.079 4.120 -0.000 0.000 0.249 54 V C 1.762 177.837 176.094 -0.031 0.000 1.113 54 V CA 0.779 63.059 62.300 -0.033 0.000 1.106 54 V CB 0.160 31.954 31.823 -0.048 0.000 0.768 54 V HN 0.241 nan 8.190 nan 0.000 0.468 55 M N -0.305 119.278 119.600 -0.027 0.000 2.388 55 M HA 0.147 4.626 4.480 -0.000 0.000 0.265 55 M C 0.732 177.022 176.300 -0.016 0.000 1.088 55 M CA 0.486 55.772 55.300 -0.023 0.000 1.134 55 M CB -0.934 31.654 32.600 -0.020 0.000 1.384 55 M HN 0.423 nan 8.290 nan 0.000 0.447 56 N N 1.898 120.589 118.700 -0.015 0.000 2.727 56 N HA -0.160 4.580 4.740 -0.000 0.000 0.249 56 N C -0.571 174.935 175.510 -0.007 0.000 1.048 56 N CA 0.480 53.524 53.050 -0.010 0.000 0.714 56 N CB -2.062 36.419 38.487 -0.010 0.000 0.959 56 N HN 0.429 nan 8.380 nan 0.000 0.544 57 L N -0.240 120.979 121.223 -0.007 0.000 2.464 57 L HA 0.320 4.660 4.340 -0.000 0.000 0.264 57 L C -1.508 175.361 176.870 -0.002 0.000 1.199 57 L CA -1.410 53.428 54.840 -0.003 0.000 0.818 57 L CB -0.280 41.777 42.059 -0.002 0.000 1.102 57 L HN -0.180 nan 8.230 nan 0.000 0.473 58 P HA 0.114 nan 4.420 nan 0.000 0.272 58 P C 0.021 177.321 177.300 0.000 0.000 1.223 58 P CA -0.297 62.803 63.100 0.000 0.000 0.784 58 P CB 0.648 32.348 31.700 0.001 0.000 0.923 59 K N 1.247 121.647 120.400 0.000 0.000 2.113 59 K HA -0.201 4.119 4.320 -0.000 0.000 0.208 59 K C 1.395 177.996 176.600 0.003 0.000 1.047 59 K CA 1.989 58.277 56.287 0.001 0.000 0.928 59 K CB -0.324 32.177 32.500 0.001 0.000 0.716 59 K HN 0.615 nan 8.250 nan 0.000 0.446 60 D N 0.616 121.018 120.400 0.003 0.000 2.117 60 D HA -0.210 4.430 4.640 -0.000 0.000 0.198 60 D C 1.704 178.007 176.300 0.004 0.000 0.982 60 D CA 1.320 55.323 54.000 0.004 0.000 0.828 60 D CB -0.575 40.227 40.800 0.003 0.000 0.967 60 D HN 0.270 nan 8.370 nan 0.000 0.464 61 Q N -0.457 119.346 119.800 0.004 0.000 2.119 61 Q HA -0.028 4.311 4.340 -0.000 0.000 0.201 61 Q C 2.315 178.317 176.000 0.004 0.000 0.972 61 Q CA 0.513 56.319 55.803 0.005 0.000 0.847 61 Q CB -0.168 28.574 28.738 0.006 0.000 0.903 61 Q HN 0.214 nan 8.270 nan 0.000 0.433 62 L N 0.504 121.728 121.223 0.002 0.000 2.131 62 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 62 L C 2.108 178.979 176.870 0.002 0.000 1.092 62 L CA 1.683 56.523 54.840 -0.000 0.000 0.759 62 L CB -0.418 41.639 42.059 -0.003 0.000 0.903 62 L HN 0.128 nan 8.230 nan 0.000 0.435 63 A N -0.520 122.302 122.820 0.005 0.000 1.897 63 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 63 A C 2.221 179.811 177.584 0.011 0.000 1.181 63 A CA 1.726 53.768 52.037 0.008 0.000 0.620 63 A CB -0.688 18.318 19.000 0.010 0.000 0.821 63 A HN 0.442 nan 8.150 nan 0.000 0.443 64 I N -0.380 120.195 120.570 0.009 0.000 2.179 64 I HA -0.205 3.965 4.170 -0.000 0.000 0.242 64 I C 2.341 178.465 176.117 0.012 0.000 1.088 64 I CA 1.080 62.385 61.300 0.009 0.000 1.357 64 I CB -0.377 37.626 38.000 0.005 0.000 1.051 64 I HN 0.136 nan 8.210 nan 0.000 0.409 65 V N 0.402 120.322 119.914 0.010 0.000 2.332 65 V HA -0.289 3.831 4.120 -0.000 0.000 0.248 65 V C 2.548 178.648 176.094 0.010 0.000 1.055 65 V CA 2.223 64.530 62.300 0.012 0.000 1.038 65 V CB -0.601 31.225 31.823 0.005 0.000 0.651 65 V HN 0.391 nan 8.190 nan 0.000 0.450 66 S N -0.775 114.928 115.700 0.006 0.000 2.383 66 S HA -0.289 4.181 4.470 -0.000 0.000 0.229 66 S C 1.976 176.591 174.600 0.024 0.000 1.030 66 S CA 1.661 59.864 58.200 0.005 0.000 1.002 66 S CB -0.299 62.904 63.200 0.004 0.000 0.829 66 S HN 0.670 nan 8.310 nan 0.000 0.467 67 Q N 0.410 120.228 119.800 0.031 0.000 2.046 67 Q HA 0.028 4.368 4.340 -0.000 0.000 0.200 67 Q C 2.180 178.214 176.000 0.057 0.000 0.975 67 Q CA 1.156 56.987 55.803 0.046 0.000 0.836 67 Q CB -0.320 28.439 28.738 0.034 0.000 0.896 67 Q HN 0.499 nan 8.270 nan 0.000 0.428 68 I N -0.062 120.538 120.570 0.050 0.000 2.163 68 I HA -0.303 3.867 4.170 -0.000 0.000 0.243 68 I C 2.168 178.340 176.117 0.092 0.000 1.085 68 I CA 1.009 62.357 61.300 0.080 0.000 1.347 68 I CB -0.294 37.763 38.000 0.095 0.000 1.044 68 I HN 0.058 nan 8.210 nan 0.000 0.408 69 V N 0.429 120.375 119.914 0.054 0.000 2.358 69 V HA -0.286 3.834 4.120 -0.000 0.000 0.246 69 V C 2.459 178.596 176.094 0.071 0.000 1.047 69 V CA 2.039 64.353 62.300 0.023 0.000 1.035 69 V CB -0.593 31.203 31.823 -0.045 0.000 0.658 69 V HN 0.472 nan 8.190 nan 0.000 0.452 70 E N -0.035 120.220 120.200 0.091 0.000 2.077 70 E HA -0.197 4.153 4.350 -0.000 0.000 0.193 70 E C 2.241 178.981 176.600 0.234 0.000 0.989 70 E CA 1.210 57.703 56.400 0.155 0.000 0.800 70 E CB -0.084 29.699 29.700 0.138 0.000 0.746 70 E HN 0.556 nan 8.360 nan 0.000 0.452 71 L N 0.543 121.886 121.223 0.200 0.000 2.017 71 L HA -0.210 4.130 4.340 -0.000 0.000 0.208 71 L C 2.597 179.593 176.870 0.211 0.000 1.073 71 L CA 0.893 55.847 54.840 0.191 0.000 0.745 71 L CB -0.431 41.651 42.059 0.038 0.000 0.894 71 L HN 0.261 nan 8.230 nan 0.000 0.432 72 L N -0.924 120.414 121.223 0.192 0.000 1.989 72 L HA -0.291 4.049 4.340 -0.000 0.000 0.211 72 L C 2.736 179.739 176.870 0.221 0.000 1.071 72 L CA 1.648 56.616 54.840 0.214 0.000 0.749 72 L CB -0.839 41.262 42.059 0.070 0.000 0.890 72 L HN 0.363 nan 8.230 nan 0.000 0.431 73 H N 0.491 119.601 119.070 0.067 0.000 2.293 73 H HA -0.146 4.410 4.556 -0.000 0.000 0.300 73 H C 2.160 177.537 175.328 0.081 0.000 1.082 73 H CA 2.041 58.110 56.048 0.035 0.000 1.308 73 H CB -0.035 29.721 29.762 -0.010 0.000 1.375 73 H HN 0.214 nan 8.280 nan 0.000 0.495 74 N N -0.139 118.570 118.700 0.015 0.000 2.120 74 N HA -0.123 4.617 4.740 -0.000 0.000 0.188 74 N C 2.060 177.582 175.510 0.021 0.000 1.024 74 N CA 1.440 54.443 53.050 -0.079 0.000 0.852 74 N CB -0.243 38.211 38.487 -0.055 0.000 1.003 74 N HN 0.327 nan 8.380 nan 0.000 0.424 75 S N 0.752 116.547 115.700 0.160 0.000 2.382 75 S HA -0.126 4.344 4.470 -0.000 0.000 0.228 75 S C 2.264 176.839 174.600 -0.041 0.000 1.027 75 S CA 1.419 59.634 58.200 0.025 0.000 0.991 75 S CB -0.282 62.802 63.200 -0.192 0.000 0.823 75 S HN 0.564 nan 8.310 nan 0.000 0.469 76 S N 1.986 117.724 115.700 0.063 0.000 2.383 76 S HA 0.032 4.502 4.470 -0.000 0.000 0.227 76 S C 1.798 176.389 174.600 -0.015 0.000 1.026 76 S CA 0.747 58.996 58.200 0.082 0.000 0.981 76 S CB -0.638 62.615 63.200 0.088 0.000 0.818 76 S HN 0.468 nan 8.310 nan 0.000 0.472 77 L N 0.483 121.656 121.223 -0.084 0.000 2.156 77 L HA 0.072 4.412 4.340 -0.000 0.000 0.208 77 L C 2.587 179.447 176.870 -0.018 0.000 1.095 77 L CA 0.764 55.556 54.840 -0.079 0.000 0.770 77 L CB -0.613 41.349 42.059 -0.162 0.000 0.914 77 L HN 0.313 nan 8.230 nan 0.000 0.439 78 L N -0.289 120.932 121.223 -0.004 0.000 2.046 78 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 78 L C 2.454 179.339 176.870 0.026 0.000 1.077 78 L CA 1.381 56.248 54.840 0.043 0.000 0.747 78 L CB -0.266 41.827 42.059 0.056 0.000 0.896 78 L HN 0.213 nan 8.230 nan 0.000 0.432 79 I N -0.327 120.238 120.570 -0.008 0.000 2.353 79 I HA -0.267 3.903 4.170 -0.000 0.000 0.248 79 I C 2.127 178.228 176.117 -0.027 0.000 1.119 79 I CA 1.358 62.647 61.300 -0.018 0.000 1.417 79 I CB -0.207 37.792 38.000 -0.001 0.000 1.078 79 I HN 0.282 nan 8.210 nan 0.000 0.421 80 D N 0.981 121.371 120.400 -0.017 0.000 2.144 80 D HA -0.233 4.407 4.640 -0.000 0.000 0.199 80 D C 1.715 178.004 176.300 -0.019 0.000 0.984 80 D CA 1.364 55.354 54.000 -0.017 0.000 0.834 80 D CB 0.102 40.898 40.800 -0.006 0.000 0.955 80 D HN 0.191 nan 8.370 nan 0.000 0.465 81 D N -0.158 120.242 120.400 0.000 0.000 2.144 81 D HA -0.105 4.535 4.640 -0.000 0.000 0.200 81 D C 2.218 178.436 176.300 -0.137 0.000 0.978 81 D CA 0.560 54.578 54.000 0.030 0.000 0.833 81 D CB -0.132 40.758 40.800 0.150 0.000 0.961 81 D HN 0.404 nan 8.370 nan 0.000 0.470 82 I N 1.104 121.508 120.570 -0.277 0.000 2.179 82 I HA -0.233 3.937 4.170 -0.000 0.000 0.242 82 I C 2.161 178.133 176.117 -0.243 0.000 1.088 82 I CA 1.153 62.144 61.300 -0.515 0.000 1.357 82 I CB -0.166 37.645 38.000 -0.314 0.000 1.051 82 I HN -0.053 nan 8.210 nan 0.000 0.409 83 E N 0.433 120.558 120.200 -0.124 0.000 2.204 83 E HA -0.205 4.145 4.350 -0.000 0.000 0.195 83 E C 0.777 177.347 176.600 -0.050 0.000 0.990 83 E CA 1.021 57.382 56.400 -0.066 0.000 0.821 83 E CB 0.028 29.706 29.700 -0.036 0.000 0.750 83 E HN 0.460 nan 8.360 nan 0.000 0.477 84 D N -0.236 120.136 120.400 -0.047 0.000 2.363 84 D HA 0.005 4.645 4.640 -0.000 0.000 0.214 84 D C -0.175 176.121 176.300 -0.007 0.000 1.093 84 D CA -0.029 53.963 54.000 -0.014 0.000 0.837 84 D CB 0.069 40.874 40.800 0.009 0.000 0.948 84 D HN -0.034 nan 8.370 nan 0.000 0.507 85 N N 0.701 119.383 118.700 -0.030 0.000 2.725 85 N HA -0.228 4.512 4.740 -0.000 0.000 0.251 85 N C -0.763 174.792 175.510 0.076 0.000 1.031 85 N CA 0.668 53.732 53.050 0.022 0.000 0.720 85 N CB -1.052 37.440 38.487 0.009 0.000 0.930 85 N HN 0.228 nan 8.380 nan 0.000 0.543 86 A N 0.772 123.666 122.820 0.123 0.000 2.362 86 A HA 0.479 4.799 4.320 -0.000 0.000 0.276 86 A C -0.776 176.866 177.584 0.096 0.000 1.153 86 A CA -0.742 51.357 52.037 0.103 0.000 0.813 86 A CB 0.731 19.790 19.000 0.098 0.000 1.081 86 A HN 0.312 nan 8.150 nan 0.000 0.507 87 P HA 0.131 nan 4.420 nan 0.000 0.234 87 P C -0.154 177.094 177.300 -0.087 0.000 1.175 87 P CA 0.639 63.694 63.100 -0.075 0.000 0.801 87 P CB 0.285 31.914 31.700 -0.119 0.000 0.891 88 L N -0.482 120.704 121.223 -0.061 0.000 2.422 88 L HA 0.602 4.942 4.340 -0.000 0.000 0.264 88 L C -0.270 176.609 176.870 0.015 0.000 0.984 88 L CA -1.047 53.772 54.840 -0.036 0.000 0.819 88 L CB 2.763 44.776 42.059 -0.077 0.000 1.330 88 L HN -0.278 nan 8.230 nan 0.000 0.410 89 R N 2.289 122.810 120.500 0.036 0.000 2.514 89 R HA 0.511 4.851 4.340 -0.000 0.000 0.296 89 R C -0.703 175.622 176.300 0.042 0.000 1.012 89 R CA -0.619 55.509 56.100 0.048 0.000 0.897 89 R CB 0.943 31.277 30.300 0.056 0.000 1.184 89 R HN 0.534 nan 8.270 nan 0.000 0.440 90 R N 3.619 124.149 120.500 0.050 0.000 3.336 90 R HA -0.180 4.159 4.340 -0.000 0.000 0.260 90 R C 0.531 176.856 176.300 0.043 0.000 1.032 90 R CA 0.881 57.009 56.100 0.048 0.000 0.693 90 R CB -1.834 28.484 30.300 0.030 0.000 1.134 90 R HN 1.227 nan 8.270 nan 0.000 0.433 91 G N -0.136 108.698 108.800 0.057 0.000 2.212 91 G HA2 -0.405 3.555 3.960 -0.000 0.000 0.267 91 G HA3 -0.405 3.555 3.960 -0.000 0.000 0.267 91 G C -0.020 174.904 174.900 0.041 0.000 1.002 91 G CA 1.101 46.238 45.100 0.061 0.000 0.729 91 G HN 0.626 nan 8.290 nan 0.000 0.517 92 Q N -0.370 119.450 119.800 0.032 0.000 2.423 92 Q HA 0.602 4.941 4.340 -0.000 0.000 0.278 92 Q C 0.034 176.067 176.000 0.055 0.000 1.097 92 Q CA -0.410 55.416 55.803 0.039 0.000 0.809 92 Q CB 1.297 30.046 28.738 0.019 0.000 1.391 92 Q HN 0.154 nan 8.270 nan 0.000 0.428 93 T N 2.673 117.260 114.554 0.056 0.000 2.946 93 T HA 0.057 4.407 4.350 -0.000 0.000 0.312 93 T C -0.007 174.726 174.700 0.055 0.000 1.066 93 T CA 0.575 62.676 62.100 0.002 0.000 1.138 93 T CB 0.160 68.996 68.868 -0.054 0.000 1.014 93 T HN 0.698 nan 8.240 nan 0.000 0.544 94 T N 1.388 115.911 114.554 -0.053 0.000 2.918 94 T HA 0.133 4.482 4.350 -0.000 0.000 0.302 94 T C 1.601 176.234 174.700 -0.112 0.000 1.045 94 T CA -0.803 61.280 62.100 -0.028 0.000 1.114 94 T CB 0.759 69.581 68.868 -0.075 0.000 0.965 94 T HN 0.409 nan 8.240 nan 0.000 0.540 95 S N 1.543 117.285 115.700 0.069 0.000 2.374 95 S HA -0.203 4.266 4.470 -0.000 0.000 0.227 95 S C 1.799 176.438 174.600 0.066 0.000 1.037 95 S CA 1.906 60.149 58.200 0.072 0.000 1.024 95 S CB -0.759 62.606 63.200 0.274 0.000 0.861 95 S HN 1.065 nan 8.310 nan 0.000 0.456 96 H N 0.665 119.774 119.070 0.065 0.000 2.456 96 H HA 0.140 4.696 4.556 -0.000 0.000 0.296 96 H C 1.689 177.016 175.328 -0.003 0.000 1.079 96 H CA 0.998 57.077 56.048 0.051 0.000 1.322 96 H CB -0.520 29.263 29.762 0.035 0.000 1.388 96 H HN 0.294 nan 8.280 nan 0.000 0.538 97 L N -0.121 120.783 121.223 -0.531 0.000 2.376 97 L HA -0.002 4.338 4.340 -0.000 0.000 0.219 97 L C 1.855 178.566 176.870 -0.265 0.000 1.133 97 L CA 0.730 55.367 54.840 -0.339 0.000 0.816 97 L CB -0.129 41.714 42.059 -0.361 0.000 0.933 97 L HN 0.383 nan 8.230 nan 0.000 0.449 98 I N -1.789 118.576 120.570 -0.342 0.000 2.685 98 I HA -0.097 4.073 4.170 -0.000 0.000 0.251 98 I C 1.431 177.229 176.117 -0.531 0.000 1.102 98 I CA 0.854 61.831 61.300 -0.538 0.000 1.442 98 I CB 0.074 37.508 38.000 -0.943 0.000 1.194 98 I HN 0.016 nan 8.210 nan 0.000 0.448 99 F N 1.270 121.154 119.950 -0.110 0.000 2.727 99 F HA 0.443 4.969 4.527 -0.000 0.000 0.302 99 F C 1.149 176.940 175.800 -0.016 0.000 1.097 99 F CA 0.092 58.062 58.000 -0.050 0.000 1.330 99 F CB -0.196 38.785 39.000 -0.031 0.000 1.084 99 F HN 0.088 nan 8.300 nan 0.000 0.578 100 G N 0.180 109.045 108.800 0.109 0.000 2.705 100 G HA2 -0.166 3.794 3.960 -0.000 0.000 0.686 100 G HA3 -0.166 3.794 3.960 -0.000 0.000 0.686 100 G C 0.400 175.390 174.900 0.150 0.000 1.285 100 G CA -0.607 44.554 45.100 0.103 0.000 0.800 100 G HN -0.079 nan 8.290 nan 0.000 0.611 101 V N 2.513 122.509 119.914 0.136 0.000 2.287 101 V HA -0.145 3.975 4.120 -0.000 0.000 0.248 101 V C 0.721 176.862 176.094 0.078 0.000 1.053 101 V CA 3.026 65.392 62.300 0.109 0.000 1.027 101 V CB -1.169 30.688 31.823 0.056 0.000 0.646 101 V HN 0.687 nan 8.190 nan 0.000 0.447 102 P HA -0.123 nan 4.420 nan 0.000 0.213 102 P C 2.075 179.408 177.300 0.055 0.000 1.170 102 P CA 1.921 65.053 63.100 0.052 0.000 0.902 102 P CB -0.133 31.594 31.700 0.045 0.000 0.789 103 S N -1.126 114.617 115.700 0.071 0.000 2.368 103 S HA -0.142 4.328 4.470 -0.000 0.000 0.225 103 S C 1.955 176.585 174.600 0.051 0.000 1.030 103 S CA 1.920 60.154 58.200 0.057 0.000 0.999 103 S CB -1.440 61.806 63.200 0.077 0.000 0.844 103 S HN 0.278 nan 8.310 nan 0.000 0.459 104 T N 2.522 117.129 114.554 0.088 0.000 2.684 104 T HA -0.030 4.320 4.350 -0.000 0.000 0.267 104 T C 1.732 176.464 174.700 0.053 0.000 1.036 104 T CA 1.242 63.395 62.100 0.089 0.000 1.148 104 T CB -0.411 68.550 68.868 0.156 0.000 0.863 104 T HN 0.312 nan 8.240 nan 0.000 0.436 105 I N 1.521 122.118 120.570 0.045 0.000 2.142 105 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 105 I C 2.753 178.887 176.117 0.027 0.000 1.078 105 I CA 1.117 62.432 61.300 0.026 0.000 1.343 105 I CB -0.452 37.566 38.000 0.030 0.000 1.046 105 I HN 0.318 nan 8.210 nan 0.000 0.405 106 N N 0.537 119.259 118.700 0.035 0.000 2.104 106 N HA -0.190 4.550 4.740 -0.000 0.000 0.190 106 N C 1.733 177.276 175.510 0.055 0.000 1.024 106 N CA 2.170 55.244 53.050 0.040 0.000 0.853 106 N CB 0.024 38.521 38.487 0.017 0.000 1.008 106 N HN 0.288 nan 8.380 nan 0.000 0.424 107 T N 0.701 115.280 114.554 0.043 0.000 2.777 107 T HA 0.017 4.367 4.350 -0.000 0.000 0.266 107 T C 1.973 176.708 174.700 0.059 0.000 1.040 107 T CA 1.202 63.352 62.100 0.083 0.000 1.141 107 T CB -0.358 68.542 68.868 0.053 0.000 0.868 107 T HN 0.435 nan 8.240 nan 0.000 0.444 108 A N 2.127 124.934 122.820 -0.020 0.000 1.877 108 A HA -0.163 4.156 4.320 -0.000 0.000 0.216 108 A C 2.156 179.516 177.584 -0.373 0.000 1.186 108 A CA 1.852 53.783 52.037 -0.177 0.000 0.620 108 A CB -0.894 17.993 19.000 -0.189 0.000 0.822 108 A HN 0.606 nan 8.150 nan 0.000 0.443 109 N N -1.863 116.723 118.700 -0.189 0.000 2.120 109 N HA -0.216 4.524 4.740 -0.000 0.000 0.188 109 N C 1.779 177.390 175.510 0.169 0.000 1.024 109 N CA 1.511 54.529 53.050 -0.053 0.000 0.852 109 N CB -0.329 38.263 38.487 0.176 0.000 1.003 109 N HN 0.599 nan 8.380 nan 0.000 0.424 110 Y N 1.773 122.104 120.300 0.052 0.000 2.151 110 Y HA -0.203 4.347 4.550 -0.000 0.000 0.284 110 Y C 2.147 178.066 175.900 0.031 0.000 1.166 110 Y CA 1.477 59.626 58.100 0.081 0.000 1.163 110 Y CB -0.198 38.245 38.460 -0.028 0.000 0.974 110 Y HN 0.045 nan 8.280 nan 0.000 0.511 111 M N -1.162 118.321 119.600 -0.195 0.000 2.296 111 M HA -0.206 4.274 4.480 -0.000 0.000 0.265 111 M C 2.039 178.256 176.300 -0.139 0.000 1.064 111 M CA 1.157 56.249 55.300 -0.347 0.000 1.109 111 M CB -1.615 30.718 32.600 -0.444 0.000 1.396 111 M HN 0.455 nan 8.290 nan 0.000 0.430 112 Y N -0.984 119.214 120.300 -0.169 0.000 2.181 112 Y HA -0.244 4.306 4.550 -0.000 0.000 0.288 112 Y C 2.158 177.896 175.900 -0.271 0.000 1.146 112 Y CA 0.809 58.767 58.100 -0.236 0.000 1.164 112 Y CB -0.376 37.828 38.460 -0.426 0.000 0.982 112 Y HN 0.055 nan 8.280 nan 0.000 0.515 113 F N -0.622 119.408 119.950 0.133 0.000 2.407 113 F HA -0.111 4.416 4.527 -0.000 0.000 0.299 113 F C 2.136 177.867 175.800 -0.114 0.000 1.097 113 F CA 0.534 58.547 58.000 0.021 0.000 1.422 113 F CB -0.079 38.923 39.000 0.003 0.000 1.067 113 F HN -0.097 nan 8.300 nan 0.000 0.539 114 R N 0.158 120.594 120.500 -0.106 0.000 2.119 114 R HA 0.094 4.434 4.340 -0.000 0.000 0.222 114 R C 2.322 178.555 176.300 -0.112 0.000 1.088 114 R CA 1.003 56.983 56.100 -0.200 0.000 0.984 114 R CB -1.012 29.050 30.300 -0.397 0.000 0.884 114 R HN 0.275 nan 8.270 nan 0.000 0.447 115 A N 1.246 124.038 122.820 -0.046 0.000 1.898 115 A HA -0.122 4.198 4.320 -0.000 0.000 0.216 115 A C 2.230 179.734 177.584 -0.133 0.000 1.181 115 A CA 1.255 53.306 52.037 0.023 0.000 0.620 115 A CB -0.417 18.708 19.000 0.207 0.000 0.819 115 A HN 0.234 nan 8.150 nan 0.000 0.442 116 M N -0.752 118.713 119.600 -0.224 0.000 2.108 116 M HA -0.265 4.215 4.480 -0.000 0.000 0.261 116 M C 2.410 178.485 176.300 -0.374 0.000 1.066 116 M CA 2.352 57.232 55.300 -0.700 0.000 1.107 116 M CB -0.238 32.172 32.600 -0.317 0.000 1.356 116 M HN 0.636 nan 8.290 nan 0.000 0.406 117 Q N 0.387 120.089 119.800 -0.162 0.000 2.096 117 Q HA -0.201 4.139 4.340 -0.000 0.000 0.204 117 Q C 1.863 177.806 176.000 -0.094 0.000 0.982 117 Q CA 1.775 57.521 55.803 -0.095 0.000 0.850 117 Q CB -0.285 28.413 28.738 -0.066 0.000 0.901 117 Q HN 0.633 nan 8.270 nan 0.000 0.422 118 L N -0.129 121.030 121.223 -0.106 0.000 2.265 118 L HA -0.162 4.178 4.340 -0.000 0.000 0.215 118 L C 2.257 179.083 176.870 -0.072 0.000 1.117 118 L CA 0.334 55.131 54.840 -0.072 0.000 0.782 118 L CB -0.288 41.739 42.059 -0.054 0.000 0.914 118 L HN 0.163 nan 8.230 nan 0.000 0.441 119 V N -0.133 119.693 119.914 -0.147 0.000 2.392 119 V HA -0.273 3.846 4.120 -0.000 0.000 0.249 119 V C 2.484 178.619 176.094 0.069 0.000 1.059 119 V CA 2.115 64.347 62.300 -0.114 0.000 1.051 119 V CB -0.502 31.132 31.823 -0.315 0.000 0.658 119 V HN 0.652 nan 8.190 nan 0.000 0.455 120 S N -1.135 114.643 115.700 0.129 0.000 2.561 120 S HA -0.098 4.372 4.470 -0.000 0.000 0.225 120 S C 1.622 176.232 174.600 0.016 0.000 0.977 120 S CA 0.572 58.871 58.200 0.164 0.000 0.926 120 S CB -0.204 63.011 63.200 0.024 0.000 0.769 120 S HN 0.669 nan 8.310 nan 0.000 0.533 121 Q N 0.134 119.939 119.800 0.009 0.000 2.403 121 Q HA 0.300 4.640 4.340 -0.000 0.000 0.203 121 Q C 1.543 177.547 176.000 0.007 0.000 0.932 121 Q CA 0.109 55.908 55.803 -0.007 0.000 0.945 121 Q CB -0.066 28.664 28.738 -0.013 0.000 1.045 121 Q HN 0.599 nan 8.270 nan 0.000 0.511 122 L N -0.848 120.393 121.223 0.031 0.000 2.131 122 L HA 0.037 4.377 4.340 -0.000 0.000 0.206 122 L C 1.152 178.047 176.870 0.041 0.000 1.087 122 L CA 0.840 55.701 54.840 0.035 0.000 0.767 122 L CB 0.377 42.461 42.059 0.042 0.000 0.917 122 L HN -0.038 nan 8.230 nan 0.000 0.441 123 T N -2.404 112.187 114.554 0.063 0.000 2.932 123 T HA 0.227 4.577 4.350 -0.000 0.000 0.318 123 T C 0.664 175.365 174.700 0.001 0.000 1.265 123 T CA 0.018 62.146 62.100 0.047 0.000 1.036 123 T CB 1.579 70.497 68.868 0.084 0.000 1.209 123 T HN 0.233 nan 8.240 nan 0.000 0.484 124 T N 1.099 115.643 114.554 -0.016 0.000 2.814 124 T HA 0.197 4.547 4.350 -0.000 0.000 0.254 124 T C 0.705 175.387 174.700 -0.029 0.000 1.037 124 T CA 0.336 62.405 62.100 -0.052 0.000 1.143 124 T CB -0.504 68.342 68.868 -0.037 0.000 0.866 124 T HN 0.623 nan 8.240 nan 0.000 0.431 125 K N 2.517 122.924 120.400 0.011 0.000 2.323 125 K HA -0.057 4.263 4.320 -0.000 0.000 0.262 125 K C 0.992 177.638 176.600 0.077 0.000 1.238 125 K CA -0.096 56.212 56.287 0.034 0.000 1.249 125 K CB 0.300 32.825 32.500 0.042 0.000 0.805 125 K HN 0.289 nan 8.250 nan 0.000 0.489 126 E N 3.032 123.266 120.200 0.056 0.000 2.209 126 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 126 E C -0.798 175.895 176.600 0.155 0.000 0.993 126 E CA 1.157 57.624 56.400 0.111 0.000 0.819 126 E CB -0.520 29.210 29.700 0.050 0.000 0.745 126 E HN 0.607 nan 8.360 nan 0.000 0.477 127 P HA -0.116 nan 4.420 nan 0.000 0.214 127 P C 1.837 179.213 177.300 0.127 0.000 1.162 127 P CA 0.701 63.858 63.100 0.094 0.000 0.871 127 P CB -0.026 31.707 31.700 0.054 0.000 0.783 128 L N -0.764 120.524 121.223 0.109 0.000 2.079 128 L HA -0.159 4.181 4.340 -0.000 0.000 0.210 128 L C 2.694 179.632 176.870 0.114 0.000 1.081 128 L CA 1.651 56.547 54.840 0.093 0.000 0.752 128 L CB -1.902 40.203 42.059 0.076 0.000 0.896 128 L HN -0.142 nan 8.230 nan 0.000 0.433 129 Y N -0.595 119.729 120.300 0.040 0.000 2.181 129 Y HA -0.312 4.238 4.550 -0.000 0.000 0.288 129 Y C 2.777 178.711 175.900 0.057 0.000 1.146 129 Y CA 2.217 60.336 58.100 0.032 0.000 1.164 129 Y CB -0.528 37.947 38.460 0.026 0.000 0.982 129 Y HN 0.518 nan 8.280 nan 0.000 0.515 130 H N 0.099 119.127 119.070 -0.070 0.000 2.321 130 H HA -0.138 4.418 4.556 -0.000 0.000 0.300 130 H C 1.849 177.085 175.328 -0.154 0.000 1.087 130 H CA 2.288 58.252 56.048 -0.139 0.000 1.319 130 H CB -0.344 29.411 29.762 -0.012 0.000 1.379 130 H HN 0.314 nan 8.280 nan 0.000 0.501 131 N N 0.003 118.656 118.700 -0.077 0.000 2.166 131 N HA -0.100 4.640 4.740 -0.000 0.000 0.186 131 N C 2.038 177.457 175.510 -0.152 0.000 1.019 131 N CA 1.150 54.129 53.050 -0.118 0.000 0.856 131 N CB -0.296 38.178 38.487 -0.021 0.000 0.993 131 N HN 0.377 nan 8.380 nan 0.000 0.426 132 L N 0.239 121.367 121.223 -0.159 0.000 2.027 132 L HA -0.070 4.269 4.340 -0.000 0.000 0.206 132 L C 1.979 178.741 176.870 -0.179 0.000 1.074 132 L CA 0.691 55.449 54.840 -0.137 0.000 0.745 132 L CB -0.386 41.603 42.059 -0.117 0.000 0.898 132 L HN 0.112 nan 8.230 nan 0.000 0.433 133 I N -0.014 120.339 120.570 -0.362 0.000 2.208 133 I HA -0.272 3.898 4.170 -0.000 0.000 0.245 133 I C 2.552 178.571 176.117 -0.164 0.000 1.097 133 I CA 1.790 62.895 61.300 -0.325 0.000 1.363 133 I CB -1.273 36.429 38.000 -0.497 0.000 1.051 133 I HN 0.306 nan 8.210 nan 0.000 0.413 134 T N 1.445 115.849 114.554 -0.250 0.000 2.746 134 T HA -0.126 4.224 4.350 -0.000 0.000 0.267 134 T C 2.059 176.703 174.700 -0.093 0.000 1.039 134 T CA 1.269 63.254 62.100 -0.193 0.000 1.142 134 T CB -0.245 68.470 68.868 -0.256 0.000 0.866 134 T HN 0.212 nan 8.240 nan 0.000 0.444 135 I N 0.248 120.775 120.570 -0.071 0.000 2.127 135 I HA -0.157 4.013 4.170 -0.000 0.000 0.241 135 I C 2.098 178.210 176.117 -0.008 0.000 1.075 135 I CA 1.445 62.724 61.300 -0.035 0.000 1.334 135 I CB -0.390 37.597 38.000 -0.020 0.000 1.040 135 I HN 0.162 nan 8.210 nan 0.000 0.405 136 F N 1.849 121.720 119.950 -0.132 0.000 2.069 136 F HA -0.319 4.207 4.527 -0.000 0.000 0.298 136 F C 2.443 178.161 175.800 -0.138 0.000 1.113 136 F CA 2.014 59.935 58.000 -0.131 0.000 1.214 136 F CB -0.429 38.490 39.000 -0.136 0.000 0.978 136 F HN 0.071 nan 8.300 nan 0.000 0.474 137 N N 0.763 119.507 118.700 0.072 0.000 2.025 137 N HA -0.215 4.525 4.740 -0.000 0.000 0.194 137 N C 1.837 177.271 175.510 -0.128 0.000 1.044 137 N CA 2.099 55.128 53.050 -0.034 0.000 0.851 137 N CB -0.431 38.053 38.487 -0.005 0.000 1.036 137 N HN 0.500 nan 8.380 nan 0.000 0.422 138 E N 0.057 120.198 120.200 -0.099 0.000 2.058 138 E HA -0.168 4.182 4.350 -0.000 0.000 0.194 138 E C 1.621 178.148 176.600 -0.122 0.000 0.997 138 E CA 1.001 57.343 56.400 -0.097 0.000 0.801 138 E CB -0.001 29.655 29.700 -0.073 0.000 0.746 138 E HN 0.387 nan 8.360 nan 0.000 0.450 139 E N 0.373 120.480 120.200 -0.154 0.000 2.216 139 E HA -0.082 4.267 4.350 -0.000 0.000 0.192 139 E C 2.182 178.653 176.600 -0.214 0.000 0.988 139 E CA 0.404 56.707 56.400 -0.163 0.000 0.834 139 E CB -0.030 29.576 29.700 -0.156 0.000 0.772 139 E HN 0.305 nan 8.360 nan 0.000 0.479 140 L N 0.365 121.396 121.223 -0.320 0.000 2.093 140 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 140 L C 2.415 179.220 176.870 -0.109 0.000 1.085 140 L CA 0.655 55.308 54.840 -0.313 0.000 0.755 140 L CB -0.213 41.506 42.059 -0.568 0.000 0.904 140 L HN 0.074 nan 8.230 nan 0.000 0.435 141 I N -0.055 120.427 120.570 -0.148 0.000 2.226 141 I HA -0.316 3.854 4.170 -0.000 0.000 0.245 141 I C 2.101 178.190 176.117 -0.046 0.000 1.100 141 I CA 1.113 62.355 61.300 -0.097 0.000 1.374 141 I CB -0.284 37.658 38.000 -0.095 0.000 1.057 141 I HN 0.362 nan 8.210 nan 0.000 0.413 142 N N 0.569 119.228 118.700 -0.068 0.000 2.188 142 N HA -0.168 4.572 4.740 -0.000 0.000 0.184 142 N C 1.754 177.225 175.510 -0.064 0.000 1.018 142 N CA 1.044 54.058 53.050 -0.060 0.000 0.858 142 N CB -0.498 37.950 38.487 -0.064 0.000 0.989 142 N HN 0.226 nan 8.380 nan 0.000 0.426 143 L N 1.128 122.303 121.223 -0.081 0.000 2.046 143 L HA -0.120 4.220 4.340 -0.000 0.000 0.208 143 L C 1.910 178.680 176.870 -0.168 0.000 1.077 143 L CA 1.849 56.606 54.840 -0.139 0.000 0.747 143 L CB -0.819 41.118 42.059 -0.204 0.000 0.896 143 L HN 0.285 nan 8.230 nan 0.000 0.432 144 H N -0.582 118.407 119.070 -0.136 0.000 2.462 144 H HA -0.002 4.554 4.556 -0.000 0.000 0.292 144 H C 2.265 177.532 175.328 -0.101 0.000 1.049 144 H CA 1.178 57.162 56.048 -0.107 0.000 1.334 144 H CB 0.246 29.942 29.762 -0.111 0.000 1.404 144 H HN 0.416 nan 8.280 nan 0.000 0.544 145 R N 0.011 120.510 120.500 -0.002 0.000 2.073 145 R HA -0.055 4.285 4.340 -0.000 0.000 0.229 145 R C 2.674 178.903 176.300 -0.119 0.000 1.120 145 R CA 0.921 56.984 56.100 -0.060 0.000 0.967 145 R CB -0.279 29.984 30.300 -0.062 0.000 0.862 145 R HN 0.226 nan 8.270 nan 0.000 0.436 146 G N 0.422 109.150 108.800 -0.120 0.000 2.402 146 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.216 146 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.216 146 G C 1.382 176.170 174.900 -0.187 0.000 1.162 146 G CA 0.472 45.477 45.100 -0.160 0.000 0.777 146 G HN 0.219 nan 8.290 nan 0.000 0.539 147 Q N 0.564 120.275 119.800 -0.149 0.000 2.084 147 Q HA 0.063 4.402 4.340 -0.000 0.000 0.202 147 Q C 2.575 178.503 176.000 -0.120 0.000 0.978 147 Q CA 1.939 57.663 55.803 -0.132 0.000 0.844 147 Q CB -0.884 27.760 28.738 -0.157 0.000 0.898 147 Q HN 0.317 nan 8.270 nan 0.000 0.426 148 G N -0.023 108.713 108.800 -0.107 0.000 2.432 148 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.219 148 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.219 148 G C 1.219 176.019 174.900 -0.167 0.000 1.135 148 G CA 0.755 45.808 45.100 -0.078 0.000 0.767 148 G HN 0.350 nan 8.290 nan 0.000 0.550 149 L N 0.760 121.778 121.223 -0.341 0.000 2.072 149 L HA 0.081 4.421 4.340 -0.000 0.000 0.205 149 L C 2.302 178.641 176.870 -0.885 0.000 1.079 149 L CA 1.700 56.098 54.840 -0.737 0.000 0.752 149 L CB -0.525 41.010 42.059 -0.872 0.000 0.906 149 L HN 0.162 nan 8.230 nan 0.000 0.436 150 D N -0.505 119.592 120.400 -0.505 0.000 2.104 150 D HA -0.203 4.437 4.640 -0.000 0.000 0.194 150 D C 2.265 178.540 176.300 -0.043 0.000 0.994 150 D CA 1.485 55.362 54.000 -0.205 0.000 0.830 150 D CB -0.029 40.719 40.800 -0.088 0.000 0.959 150 D HN 0.356 nan 8.370 nan 0.000 0.452 151 I N -0.551 119.992 120.570 -0.046 0.000 2.252 151 I HA -0.252 3.918 4.170 -0.000 0.000 0.245 151 I C 2.155 178.338 176.117 0.110 0.000 1.102 151 I CA 0.878 62.199 61.300 0.035 0.000 1.385 151 I CB -0.345 37.670 38.000 0.025 0.000 1.064 151 I HN 0.102 nan 8.210 nan 0.000 0.414 152 Y N 0.769 121.052 120.300 -0.029 0.000 2.145 152 Y HA -0.294 4.256 4.550 -0.000 0.000 0.286 152 Y C 2.287 178.361 175.900 0.290 0.000 1.145 152 Y CA 1.691 59.864 58.100 0.122 0.000 1.148 152 Y CB -0.140 38.263 38.460 -0.096 0.000 0.981 152 Y HN 0.113 nan 8.280 nan 0.000 0.507 153 W N 0.736 122.265 121.300 0.381 0.000 2.363 153 W HA -0.130 4.529 4.660 -0.000 0.000 0.296 153 W C 2.672 179.284 176.519 0.155 0.000 1.212 153 W CA 1.476 58.988 57.345 0.278 0.000 1.260 153 W CB -1.099 28.479 29.460 0.197 0.000 1.131 153 W HN 0.163 nan 8.180 nan 0.000 0.530 154 R N 0.649 121.349 120.500 0.332 0.000 2.066 154 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 154 R C 1.353 177.701 176.300 0.081 0.000 1.131 154 R CA 1.944 58.152 56.100 0.180 0.000 0.955 154 R CB -0.424 29.952 30.300 0.126 0.000 0.851 154 R HN -0.091 nan 8.270 nan 0.000 0.432 155 D N -0.653 119.767 120.400 0.034 0.000 2.347 155 D HA -0.059 4.581 4.640 -0.000 0.000 0.215 155 D C 0.816 176.926 176.300 -0.317 0.000 0.976 155 D CA 0.799 54.720 54.000 -0.132 0.000 0.884 155 D CB 0.121 40.817 40.800 -0.173 0.000 0.915 155 D HN 0.252 nan 8.370 nan 0.000 0.526 156 F N -0.012 119.829 119.950 -0.181 0.000 2.678 156 F HA 0.194 4.721 4.527 -0.000 0.000 0.305 156 F C 0.725 176.501 175.800 -0.039 0.000 1.090 156 F CA -0.677 57.207 58.000 -0.193 0.000 1.272 156 F CB 0.354 39.094 39.000 -0.433 0.000 1.060 156 F HN -0.168 nan 8.300 nan 0.000 0.576 157 L N 3.468 124.760 121.223 0.116 0.000 2.559 157 L HA 0.044 4.384 4.340 -0.000 0.000 0.282 157 L C -1.638 175.252 176.870 0.033 0.000 1.232 157 L CA -0.817 54.075 54.840 0.086 0.000 0.885 157 L CB 0.203 42.296 42.059 0.056 0.000 1.131 157 L HN -0.130 nan 8.230 nan 0.000 0.498 158 P HA 0.065 nan 4.420 nan 0.000 0.243 158 P C 0.454 177.802 177.300 0.080 0.000 1.672 158 P CA -0.082 63.044 63.100 0.042 0.000 1.000 158 P CB 0.280 31.986 31.700 0.010 0.000 1.562 159 E N 0.639 120.922 120.200 0.138 0.000 2.077 159 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 159 E C 0.059 176.746 176.600 0.145 0.000 0.989 159 E CA 0.904 57.404 56.400 0.168 0.000 0.800 159 E CB 0.092 29.957 29.700 0.275 0.000 0.746 159 E HN 0.297 nan 8.360 nan 0.000 0.452 160 I N 1.536 122.203 120.570 0.161 0.000 2.478 160 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 160 I C -0.698 175.377 176.117 -0.070 0.000 1.042 160 I CA -0.550 60.791 61.300 0.067 0.000 1.067 160 I CB 2.105 40.196 38.000 0.153 0.000 1.233 160 I HN -0.029 nan 8.210 nan 0.000 0.431 161 I N 8.265 128.759 120.570 -0.126 0.000 2.307 161 I HA 0.291 4.461 4.170 -0.000 0.000 0.289 161 I C -1.953 173.962 176.117 -0.336 0.000 1.021 161 I CA -1.760 59.429 61.300 -0.185 0.000 1.224 161 I CB 1.274 39.229 38.000 -0.075 0.000 1.376 161 I HN 0.258 nan 8.210 nan 0.000 0.470 162 P HA 0.096 nan 4.420 nan 0.000 0.271 162 P C -0.085 176.979 177.300 -0.393 0.000 1.218 162 P CA -0.134 62.521 63.100 -0.742 0.000 0.780 162 P CB 0.623 31.462 31.700 -1.435 0.000 0.901 163 T N -1.510 112.878 114.554 -0.277 0.000 2.788 163 T HA 0.081 4.431 4.350 -0.000 0.000 0.280 163 T C 1.327 175.950 174.700 -0.129 0.000 0.984 163 T CA -0.390 61.608 62.100 -0.170 0.000 0.972 163 T CB 0.700 69.512 68.868 -0.093 0.000 1.039 163 T HN 0.506 nan 8.240 nan 0.000 0.530 164 Q N -0.155 119.575 119.800 -0.116 0.000 2.084 164 Q HA -0.193 4.147 4.340 -0.000 0.000 0.202 164 Q C 2.181 178.247 176.000 0.110 0.000 0.978 164 Q CA 1.804 57.559 55.803 -0.081 0.000 0.844 164 Q CB -0.155 28.528 28.738 -0.092 0.000 0.898 164 Q HN 0.900 nan 8.270 nan 0.000 0.426 165 E N -0.082 120.174 120.200 0.093 0.000 2.051 165 E HA -0.221 4.128 4.350 -0.000 0.000 0.192 165 E C 2.040 178.737 176.600 0.160 0.000 0.991 165 E CA 1.453 57.936 56.400 0.138 0.000 0.799 165 E CB -0.084 29.673 29.700 0.096 0.000 0.748 165 E HN 0.446 nan 8.360 nan 0.000 0.449 166 M N -0.328 119.342 119.600 0.117 0.000 2.080 166 M HA -0.204 4.276 4.480 -0.000 0.000 0.260 166 M C 2.276 178.792 176.300 0.359 0.000 1.068 166 M CA 1.731 57.143 55.300 0.187 0.000 1.109 166 M CB -0.555 32.054 32.600 0.016 0.000 1.342 166 M HN 0.253 nan 8.290 nan 0.000 0.405 167 Y N 1.294 121.684 120.300 0.149 0.000 2.114 167 Y HA -0.265 4.285 4.550 -0.000 0.000 0.282 167 Y C 1.920 177.986 175.900 0.276 0.000 1.165 167 Y CA 1.800 60.065 58.100 0.275 0.000 1.148 167 Y CB -0.281 38.255 38.460 0.128 0.000 0.972 167 Y HN 0.087 nan 8.280 nan 0.000 0.504 168 L N 0.141 121.589 121.223 0.375 0.000 2.083 168 L HA -0.251 4.089 4.340 -0.000 0.000 0.209 168 L C 2.210 179.150 176.870 0.118 0.000 1.083 168 L CA 1.276 56.273 54.840 0.262 0.000 0.752 168 L CB -0.648 41.607 42.059 0.327 0.000 0.899 168 L HN 0.289 nan 8.230 nan 0.000 0.433 169 N N -0.281 118.501 118.700 0.136 0.000 2.142 169 N HA -0.199 4.540 4.740 -0.000 0.000 0.186 169 N C 1.846 177.378 175.510 0.037 0.000 1.023 169 N CA 1.221 54.325 53.050 0.089 0.000 0.852 169 N CB -0.269 38.285 38.487 0.111 0.000 0.998 169 N HN 0.254 nan 8.380 nan 0.000 0.424 170 M N 1.008 120.637 119.600 0.049 0.000 2.080 170 M HA -0.108 4.371 4.480 -0.000 0.000 0.260 170 M C 1.680 177.900 176.300 -0.133 0.000 1.068 170 M CA 1.300 56.555 55.300 -0.074 0.000 1.109 170 M CB -0.424 32.131 32.600 -0.075 0.000 1.342 170 M HN -0.115 nan 8.290 nan 0.000 0.405 171 V N 0.825 120.621 119.914 -0.196 0.000 2.407 171 V HA -0.312 3.807 4.120 -0.000 0.000 0.248 171 V C 2.717 178.785 176.094 -0.044 0.000 1.055 171 V CA 1.492 63.699 62.300 -0.155 0.000 1.049 171 V CB -0.685 31.022 31.823 -0.193 0.000 0.662 171 V HN 0.484 nan 8.190 nan 0.000 0.455 172 M N -0.269 119.320 119.600 -0.018 0.000 2.149 172 M HA -0.167 4.313 4.480 -0.000 0.000 0.261 172 M C 2.110 178.405 176.300 -0.009 0.000 1.064 172 M CA 1.674 56.977 55.300 0.004 0.000 1.102 172 M CB -1.196 31.414 32.600 0.017 0.000 1.369 172 M HN 0.479 nan 8.290 nan 0.000 0.408 173 N N 0.159 118.840 118.700 -0.031 0.000 2.092 173 N HA -0.149 4.591 4.740 -0.000 0.000 0.189 173 N C 1.741 177.217 175.510 -0.056 0.000 1.040 173 N CA 1.163 54.185 53.050 -0.047 0.000 0.845 173 N CB -0.302 38.145 38.487 -0.066 0.000 1.017 173 N HN 0.386 nan 8.380 nan 0.000 0.426 174 K N 0.527 120.885 120.400 -0.069 0.000 2.002 174 K HA -0.067 4.253 4.320 -0.000 0.000 0.209 174 K C 1.510 178.096 176.600 -0.024 0.000 1.048 174 K CA 1.630 57.876 56.287 -0.068 0.000 0.930 174 K CB -0.004 32.447 32.500 -0.081 0.000 0.714 174 K HN 0.069 nan 8.250 nan 0.000 0.438 175 T N -0.831 113.739 114.554 0.026 0.000 3.039 175 T HA 0.081 4.431 4.350 -0.000 0.000 0.250 175 T C 1.629 176.440 174.700 0.185 0.000 1.052 175 T CA 0.559 62.728 62.100 0.114 0.000 1.125 175 T CB 0.319 69.293 68.868 0.177 0.000 0.908 175 T HN 0.462 nan 8.240 nan 0.000 0.473 176 G N 1.133 110.004 108.800 0.117 0.000 2.471 176 G HA2 0.015 3.975 3.960 -0.000 0.000 0.219 176 G HA3 0.015 3.975 3.960 -0.000 0.000 0.219 176 G C 1.617 176.564 174.900 0.080 0.000 1.125 176 G CA 0.823 45.999 45.100 0.127 0.000 0.775 176 G HN 0.529 nan 8.290 nan 0.000 0.548 177 G N 0.853 109.656 108.800 0.005 0.000 2.459 177 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 177 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 177 G C 1.678 176.519 174.900 -0.098 0.000 1.183 177 G CA 0.721 45.786 45.100 -0.057 0.000 0.776 177 G HN 0.406 nan 8.290 nan 0.000 0.552 178 L N -1.014 120.117 121.223 -0.154 0.000 2.179 178 L HA 0.167 4.507 4.340 -0.000 0.000 0.208 178 L C 2.656 179.343 176.870 -0.305 0.000 1.096 178 L CA 0.419 55.109 54.840 -0.250 0.000 0.779 178 L CB -0.133 41.739 42.059 -0.311 0.000 0.922 178 L HN 0.164 nan 8.230 nan 0.000 0.443 179 F N 0.221 120.113 119.950 -0.096 0.000 2.134 179 F HA -0.201 4.325 4.527 -0.000 0.000 0.299 179 F C 2.717 178.470 175.800 -0.079 0.000 1.097 179 F CA 1.407 59.346 58.000 -0.101 0.000 1.264 179 F CB -0.400 38.531 39.000 -0.115 0.000 1.001 179 F HN -0.054 nan 8.300 nan 0.000 0.479 180 R N -0.482 120.073 120.500 0.090 0.000 2.115 180 R HA -0.117 4.223 4.340 -0.000 0.000 0.226 180 R C 2.114 178.409 176.300 -0.008 0.000 1.100 180 R CA 0.856 56.977 56.100 0.036 0.000 0.980 180 R CB -0.670 29.639 30.300 0.015 0.000 0.875 180 R HN 0.213 nan 8.270 nan 0.000 0.445 181 L N 0.885 122.077 121.223 -0.051 0.000 2.046 181 L HA -0.134 4.206 4.340 -0.000 0.000 0.208 181 L C 1.732 178.579 176.870 -0.038 0.000 1.077 181 L CA 1.992 56.794 54.840 -0.064 0.000 0.747 181 L CB -0.937 41.050 42.059 -0.120 0.000 0.896 181 L HN 0.045 nan 8.230 nan 0.000 0.432 182 T N 0.155 114.678 114.554 -0.051 0.000 2.643 182 T HA -0.195 4.155 4.350 -0.000 0.000 0.264 182 T C 1.839 176.536 174.700 -0.004 0.000 1.045 182 T CA 1.839 63.917 62.100 -0.036 0.000 1.155 182 T CB -0.532 68.299 68.868 -0.062 0.000 0.863 182 T HN 0.352 nan 8.240 nan 0.000 0.420 183 L N 1.292 122.526 121.223 0.018 0.000 2.017 183 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 183 L C 2.463 179.340 176.870 0.011 0.000 1.073 183 L CA 1.733 56.589 54.840 0.026 0.000 0.745 183 L CB -0.481 41.609 42.059 0.052 0.000 0.894 183 L HN 0.088 nan 8.230 nan 0.000 0.432 184 R N -0.769 119.735 120.500 0.007 0.000 2.081 184 R HA -0.111 4.229 4.340 -0.000 0.000 0.235 184 R C 2.310 178.609 176.300 -0.002 0.000 1.131 184 R CA 1.641 57.741 56.100 0.000 0.000 0.960 184 R CB -0.583 29.713 30.300 -0.006 0.000 0.856 184 R HN 0.391 nan 8.270 nan 0.000 0.436 185 L N 0.222 121.446 121.223 0.001 0.000 2.042 185 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 185 L C 2.542 179.413 176.870 0.002 0.000 1.076 185 L CA 1.489 56.332 54.840 0.004 0.000 0.749 185 L CB -0.332 41.735 42.059 0.014 0.000 0.893 185 L HN 0.273 nan 8.230 nan 0.000 0.432 186 M N -0.950 118.650 119.600 0.000 0.000 2.156 186 M HA -0.177 4.302 4.480 -0.000 0.000 0.264 186 M C 2.115 178.412 176.300 -0.006 0.000 1.067 186 M CA 1.602 56.900 55.300 -0.003 0.000 1.131 186 M CB -0.325 32.273 32.600 -0.004 0.000 1.368 186 M HN 0.170 nan 8.290 nan 0.000 0.416 187 E N 0.469 120.665 120.200 -0.007 0.000 2.110 187 E HA -0.161 4.188 4.350 -0.000 0.000 0.193 187 E C 2.023 178.619 176.600 -0.006 0.000 0.988 187 E CA 1.241 57.634 56.400 -0.011 0.000 0.804 187 E CB -0.133 29.559 29.700 -0.013 0.000 0.745 187 E HN 0.503 nan 8.360 nan 0.000 0.458 188 A N 0.620 123.438 122.820 -0.003 0.000 2.014 188 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 188 A C 2.007 179.594 177.584 0.004 0.000 1.163 188 A CA 0.783 52.821 52.037 0.000 0.000 0.652 188 A CB -0.181 18.818 19.000 -0.002 0.000 0.808 188 A HN 0.126 nan 8.150 nan 0.000 0.449 189 L N -0.540 120.685 121.223 0.003 0.000 2.529 189 L HA 0.101 4.441 4.340 -0.000 0.000 0.223 189 L C 1.265 178.137 176.870 0.003 0.000 1.113 189 L CA -0.023 54.821 54.840 0.007 0.000 0.861 189 L CB 0.054 42.117 42.059 0.007 0.000 1.012 189 L HN 0.294 nan 8.230 nan 0.000 0.461 190 S N 1.374 117.073 115.700 -0.002 0.000 2.525 190 S HA 0.071 4.540 4.470 -0.000 0.000 0.285 190 S C -1.046 173.552 174.600 -0.003 0.000 1.283 190 S CA -1.063 57.134 58.200 -0.005 0.000 1.072 190 S CB 0.647 63.840 63.200 -0.012 0.000 0.867 190 S HN 0.083 nan 8.310 nan 0.000 0.492 191 P HA 0.109 nan 4.420 nan 0.000 0.239 191 P C 0.204 177.502 177.300 -0.004 0.000 1.188 191 P CA -0.035 63.065 63.100 -0.001 0.000 0.794 191 P CB 0.122 31.822 31.700 -0.001 0.000 0.937 192 S N 0.580 116.275 115.700 -0.007 0.000 2.562 192 S HA 0.271 4.741 4.470 -0.000 0.000 0.281 192 S C 0.705 175.299 174.600 -0.010 0.000 1.333 192 S CA -0.184 58.010 58.200 -0.010 0.000 1.052 192 S CB 0.177 63.368 63.200 -0.015 0.000 0.884 192 S HN 0.232 nan 8.310 nan 0.000 0.506 198 S N -0.802 114.872 115.700 -0.043 0.000 2.621 198 S HA 0.560 5.030 4.470 -0.000 0.000 0.302 198 S C 0.651 175.224 174.600 -0.046 0.000 1.093 198 S CA -0.818 57.334 58.200 -0.081 0.000 1.017 198 S CB 0.813 64.027 63.200 0.025 0.000 1.077 198 S HN 0.472 nan 8.310 nan 0.000 0.517 199 L N 3.563 124.770 121.223 -0.027 0.000 2.607 199 L HA 0.182 4.521 4.340 -0.000 0.000 0.228 199 L C 1.648 178.613 176.870 0.158 0.000 1.123 199 L CA 0.063 54.959 54.840 0.093 0.000 0.890 199 L CB 0.050 42.152 42.059 0.073 0.000 1.103 199 L HN 0.525 nan 8.230 nan 0.000 0.468 200 V N 1.098 121.069 119.914 0.095 0.000 2.332 200 V HA -0.185 3.935 4.120 -0.000 0.000 0.248 200 V C -0.224 175.912 176.094 0.071 0.000 1.055 200 V CA 2.059 64.403 62.300 0.072 0.000 1.038 200 V CB -1.251 30.601 31.823 0.048 0.000 0.651 200 V HN 0.362 nan 8.190 nan 0.000 0.450 201 P HA -0.164 nan 4.420 nan 0.000 0.216 201 P C 1.714 179.059 177.300 0.076 0.000 1.153 201 P CA 1.354 64.504 63.100 0.083 0.000 0.848 201 P CB -0.129 31.635 31.700 0.106 0.000 0.787 202 F N 0.188 120.151 119.950 0.022 0.000 2.102 202 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 202 F C 1.941 177.723 175.800 -0.031 0.000 1.105 202 F CA 1.271 59.272 58.000 0.001 0.000 1.239 202 F CB -1.024 37.985 39.000 0.015 0.000 0.991 202 F HN -0.259 nan 8.300 nan 0.000 0.474 203 I N 1.146 121.577 120.570 -0.232 0.000 2.454 203 I HA -0.282 3.887 4.170 -0.000 0.000 0.254 203 I C 1.933 177.863 176.117 -0.312 0.000 1.156 203 I CA 1.426 62.520 61.300 -0.343 0.000 1.433 203 I CB -1.036 36.943 38.000 -0.036 0.000 1.082 203 I HN 0.247 nan 8.210 nan 0.000 0.432 204 N N -0.566 118.031 118.700 -0.171 0.000 2.106 204 N HA -0.177 4.562 4.740 -0.000 0.000 0.188 204 N C 1.742 177.151 175.510 -0.168 0.000 1.029 204 N CA 0.833 53.816 53.050 -0.112 0.000 0.848 204 N CB -0.153 38.312 38.487 -0.036 0.000 1.007 204 N HN 0.170 nan 8.380 nan 0.000 0.423 205 L N 1.106 122.206 121.223 -0.205 0.000 2.042 205 L HA -0.078 4.262 4.340 -0.000 0.000 0.210 205 L C 1.946 178.645 176.870 -0.286 0.000 1.076 205 L CA 1.263 55.988 54.840 -0.193 0.000 0.749 205 L CB -0.802 41.162 42.059 -0.158 0.000 0.893 205 L HN 0.204 nan 8.230 nan 0.000 0.432 206 L N -0.265 120.651 121.223 -0.512 0.000 1.989 206 L HA -0.094 4.246 4.340 -0.000 0.000 0.211 206 L C 2.385 178.977 176.870 -0.464 0.000 1.071 206 L CA 2.242 56.755 54.840 -0.545 0.000 0.749 206 L CB -1.490 40.071 42.059 -0.830 0.000 0.890 206 L HN 0.317 nan 8.230 nan 0.000 0.431 207 G N -0.382 108.089 108.800 -0.548 0.000 2.469 207 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.219 207 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.219 207 G C 1.656 176.515 174.900 -0.068 0.000 1.150 207 G CA 1.358 46.253 45.100 -0.342 0.000 0.763 207 G HN 0.496 nan 8.290 nan 0.000 0.561 208 I N 0.340 120.873 120.570 -0.062 0.000 2.202 208 I HA -0.109 4.060 4.170 -0.000 0.000 0.242 208 I C 2.674 178.807 176.117 0.026 0.000 1.091 208 I CA 0.711 62.025 61.300 0.025 0.000 1.368 208 I CB -0.168 37.861 38.000 0.048 0.000 1.058 208 I HN 0.151 nan 8.210 nan 0.000 0.410 209 I N -0.419 120.127 120.570 -0.039 0.000 2.163 209 I HA -0.361 3.809 4.170 -0.000 0.000 0.243 209 I C 2.537 178.639 176.117 -0.026 0.000 1.085 209 I CA 1.681 62.948 61.300 -0.054 0.000 1.347 209 I CB -0.467 37.477 38.000 -0.093 0.000 1.044 209 I HN 0.171 nan 8.210 nan 0.000 0.408 210 Y N 1.176 121.379 120.300 -0.162 0.000 2.165 210 Y HA -0.376 4.174 4.550 -0.000 0.000 0.286 210 Y C 2.738 178.618 175.900 -0.034 0.000 1.155 210 Y CA 2.191 60.203 58.100 -0.148 0.000 1.164 210 Y CB -0.109 38.233 38.460 -0.196 0.000 0.978 210 Y HN 0.173 nan 8.280 nan 0.000 0.513 211 Q N 0.254 120.168 119.800 0.189 0.000 2.096 211 Q HA -0.085 4.255 4.340 -0.000 0.000 0.197 211 Q C 2.019 178.115 176.000 0.161 0.000 0.964 211 Q CA 1.933 57.848 55.803 0.186 0.000 0.838 211 Q CB -0.405 28.445 28.738 0.187 0.000 0.906 211 Q HN 0.627 nan 8.270 nan 0.000 0.444 212 I N 0.064 120.701 120.570 0.112 0.000 2.286 212 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 212 I C 2.504 178.632 176.117 0.018 0.000 1.115 212 I CA 1.303 62.623 61.300 0.033 0.000 1.392 212 I CB -0.323 37.522 38.000 -0.259 0.000 1.065 212 I HN 0.207 nan 8.210 nan 0.000 0.418 213 R N 1.201 121.679 120.500 -0.037 0.000 2.075 213 R HA -0.231 4.109 4.340 -0.000 0.000 0.232 213 R C 2.002 178.309 176.300 0.012 0.000 1.126 213 R CA 2.160 58.232 56.100 -0.046 0.000 0.963 213 R CB -0.289 29.915 30.300 -0.160 0.000 0.858 213 R HN 0.278 nan 8.270 nan 0.000 0.435 214 D N 0.393 120.771 120.400 -0.036 0.000 2.092 214 D HA -0.195 4.445 4.640 -0.000 0.000 0.193 214 D C 1.235 177.580 176.300 0.076 0.000 0.994 214 D CA 1.964 55.962 54.000 -0.004 0.000 0.828 214 D CB -0.235 40.582 40.800 0.028 0.000 0.963 214 D HN 0.251 nan 8.370 nan 0.000 0.450 215 D N -1.089 119.389 120.400 0.130 0.000 2.123 215 D HA -0.188 4.452 4.640 -0.000 0.000 0.196 215 D C 1.790 178.178 176.300 0.147 0.000 0.992 215 D CA 0.834 54.927 54.000 0.156 0.000 0.833 215 D CB -0.644 40.293 40.800 0.228 0.000 0.954 215 D HN 0.379 nan 8.370 nan 0.000 0.455 216 Y N 1.305 121.620 120.300 0.026 0.000 2.114 216 Y HA -0.130 4.419 4.550 -0.000 0.000 0.284 216 Y C 2.184 178.084 175.900 -0.001 0.000 1.143 216 Y CA 1.341 59.446 58.100 0.008 0.000 1.135 216 Y CB -0.382 38.065 38.460 -0.021 0.000 0.980 216 Y HN -0.090 nan 8.280 nan 0.000 0.499 217 L N 0.189 121.465 121.223 0.088 0.000 2.131 217 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 217 L C 1.929 178.770 176.870 -0.049 0.000 1.092 217 L CA 1.195 56.026 54.840 -0.015 0.000 0.759 217 L CB -0.673 41.407 42.059 0.034 0.000 0.903 217 L HN 0.297 nan 8.230 nan 0.000 0.435 218 N N 0.189 118.880 118.700 -0.015 0.000 2.289 218 N HA -0.118 4.622 4.740 -0.000 0.000 0.184 218 N C 1.820 177.303 175.510 -0.045 0.000 1.016 218 N CA 1.199 54.246 53.050 -0.006 0.000 0.872 218 N CB -0.064 38.433 38.487 0.017 0.000 0.973 218 N HN 0.380 nan 8.380 nan 0.000 0.433 219 L N -0.276 120.889 121.223 -0.097 0.000 2.316 219 L HA 0.112 4.452 4.340 -0.000 0.000 0.207 219 L C 2.195 178.997 176.870 -0.115 0.000 1.070 219 L CA 0.376 55.151 54.840 -0.109 0.000 0.820 219 L CB -0.137 41.848 42.059 -0.123 0.000 0.992 219 L HN -0.071 nan 8.230 nan 0.000 0.466 220 K N 0.817 121.045 120.400 -0.287 0.000 2.057 220 K HA -0.148 4.171 4.320 -0.000 0.000 0.206 220 K C 1.544 178.069 176.600 -0.125 0.000 1.050 220 K CA 1.463 57.559 56.287 -0.318 0.000 0.935 220 K CB -0.142 31.973 32.500 -0.642 0.000 0.715 220 K HN 0.107 nan 8.250 nan 0.000 0.439 221 D N -0.627 119.729 120.400 -0.072 0.000 2.309 221 D HA -0.139 4.501 4.640 -0.000 0.000 0.212 221 D C 1.408 177.717 176.300 0.015 0.000 0.968 221 D CA 0.709 54.695 54.000 -0.023 0.000 0.882 221 D CB -0.047 40.752 40.800 -0.003 0.000 0.918 221 D HN 0.191 nan 8.370 nan 0.000 0.503 222 F N 0.867 120.746 119.950 -0.118 0.000 2.148 222 F HA 0.070 4.597 4.527 -0.001 0.000 0.285 222 F C 1.417 177.159 175.800 -0.097 0.000 1.092 222 F CA 0.332 58.264 58.000 -0.114 0.000 1.218 222 F CB -0.220 38.728 39.000 -0.086 0.000 1.059 222 F HN -0.226 nan 8.300 nan 0.000 0.490 231 A N 0.456 123.123 122.820 -0.255 0.000 2.640 231 A HA -0.272 4.047 4.320 -0.000 0.000 0.300 231 A C 1.680 179.128 177.584 -0.225 0.000 1.499 231 A CA 1.142 52.934 52.037 -0.408 0.000 0.759 231 A CB -1.305 17.117 19.000 -0.963 0.000 1.048 231 A HN 0.392 nan 8.150 nan 0.000 0.450 232 E N 0.058 120.223 120.200 -0.057 0.000 2.267 232 E HA -0.183 4.167 4.350 -0.000 0.000 0.197 232 E C 1.220 177.799 176.600 -0.036 0.000 0.998 232 E CA 1.375 57.757 56.400 -0.030 0.000 0.830 232 E CB -0.146 29.557 29.700 0.005 0.000 0.751 232 E HN 0.817 nan 8.360 nan 0.000 0.491 233 D N 0.247 120.626 120.400 -0.034 0.000 2.221 233 D HA -0.116 4.523 4.640 -0.000 0.000 0.204 233 D C 1.954 178.239 176.300 -0.025 0.000 0.982 233 D CA 0.545 54.539 54.000 -0.010 0.000 0.857 233 D CB -0.125 40.681 40.800 0.010 0.000 0.934 233 D HN 0.280 nan 8.370 nan 0.000 0.475 234 I N 0.385 120.915 120.570 -0.067 0.000 2.193 234 I HA -0.211 3.959 4.170 -0.000 0.000 0.240 234 I C 2.183 178.272 176.117 -0.047 0.000 1.084 234 I CA 1.029 62.289 61.300 -0.067 0.000 1.365 234 I CB -0.634 37.297 38.000 -0.116 0.000 1.064 234 I HN -0.033 nan 8.210 nan 0.000 0.410 235 T N 0.211 114.734 114.554 -0.052 0.000 2.684 235 T HA -0.269 4.080 4.350 -0.000 0.000 0.267 235 T C 1.802 176.491 174.700 -0.019 0.000 1.036 235 T CA 1.729 63.810 62.100 -0.032 0.000 1.148 235 T CB -0.346 68.504 68.868 -0.031 0.000 0.863 235 T HN 0.401 nan 8.240 nan 0.000 0.436 236 E N 0.438 120.630 120.200 -0.012 0.000 2.153 236 E HA -0.079 4.270 4.350 -0.000 0.000 0.194 236 E C 1.520 178.123 176.600 0.006 0.000 0.988 236 E CA 0.751 57.151 56.400 0.001 0.000 0.811 236 E CB -0.332 29.376 29.700 0.014 0.000 0.746 236 E HN 0.588 nan 8.360 nan 0.000 0.466 237 G N 1.765 110.567 108.800 0.004 0.000 2.137 237 G HA2 -0.332 3.627 3.960 -0.000 0.000 0.237 237 G HA3 -0.332 3.627 3.960 -0.000 0.000 0.237 237 G C 0.110 175.034 174.900 0.040 0.000 1.002 237 G CA 0.479 45.585 45.100 0.010 0.000 0.702 237 G HN 0.333 nan 8.290 nan 0.000 0.515 238 K N 0.226 120.658 120.400 0.053 0.000 2.448 238 K HA 0.296 4.616 4.320 -0.000 0.000 0.278 238 K C 0.759 177.431 176.600 0.120 0.000 1.009 238 K CA -0.614 55.733 56.287 0.099 0.000 0.995 238 K CB 0.069 32.627 32.500 0.097 0.000 0.917 238 K HN 0.012 nan 8.250 nan 0.000 0.481 239 L N 5.269 126.608 121.223 0.193 0.000 2.423 239 L HA 0.054 4.393 4.340 -0.000 0.000 0.249 239 L C 0.435 177.451 176.870 0.242 0.000 1.276 239 L CA 0.455 55.409 54.840 0.191 0.000 1.199 239 L CB -1.114 41.114 42.059 0.282 0.000 1.407 239 L HN 0.696 nan 8.230 nan 0.000 0.410 240 S N -0.231 115.564 115.700 0.158 0.000 2.624 240 S HA 0.158 4.628 4.470 -0.000 0.000 0.263 240 S C 1.250 175.850 174.600 0.000 0.000 1.287 240 S CA -0.438 57.881 58.200 0.197 0.000 0.990 240 S CB 0.830 64.117 63.200 0.145 0.000 0.950 240 S HN 0.362 nan 8.310 nan 0.000 0.561 241 F N 2.533 122.332 119.950 -0.252 0.000 2.065 241 F HA 0.046 4.572 4.527 -0.000 0.000 0.298 241 F C -1.018 174.621 175.800 -0.268 0.000 1.112 241 F CA 1.762 59.404 58.000 -0.598 0.000 1.212 241 F CB -1.409 37.292 39.000 -0.499 0.000 0.975 241 F HN 0.468 nan 8.300 nan 0.000 0.476 242 P HA -0.210 nan 4.420 nan 0.000 0.215 242 P C 2.127 179.385 177.300 -0.071 0.000 1.157 242 P CA 1.658 64.782 63.100 0.041 0.000 0.868 242 P CB -0.150 31.609 31.700 0.099 0.000 0.788 243 I N -0.990 119.536 120.570 -0.074 0.000 2.226 243 I HA -0.158 4.012 4.170 -0.000 0.000 0.245 243 I C 2.276 178.296 176.117 -0.162 0.000 1.100 243 I CA 1.491 62.739 61.300 -0.087 0.000 1.374 243 I CB -1.195 36.778 38.000 -0.046 0.000 1.057 243 I HN -0.142 nan 8.210 nan 0.000 0.413 244 V N 0.680 120.443 119.914 -0.252 0.000 2.407 244 V HA -0.303 3.817 4.120 -0.000 0.000 0.248 244 V C 2.606 178.468 176.094 -0.387 0.000 1.055 244 V CA 1.973 64.076 62.300 -0.328 0.000 1.049 244 V CB -1.017 30.531 31.823 -0.458 0.000 0.662 244 V HN 0.504 nan 8.190 nan 0.000 0.455 245 H N 0.694 119.439 119.070 -0.542 0.000 2.321 245 H HA -0.142 4.414 4.556 -0.000 0.000 0.300 245 H C 2.261 177.404 175.328 -0.309 0.000 1.087 245 H CA 2.001 57.719 56.048 -0.550 0.000 1.319 245 H CB 0.012 29.341 29.762 -0.721 0.000 1.379 245 H HN 0.380 nan 8.280 nan 0.000 0.501 246 A N 1.316 123.991 122.820 -0.243 0.000 1.908 246 A HA -0.107 4.212 4.320 -0.000 0.000 0.218 246 A C 2.879 180.418 177.584 -0.075 0.000 1.181 246 A CA 1.414 53.360 52.037 -0.150 0.000 0.627 246 A CB -0.837 18.126 19.000 -0.061 0.000 0.818 246 A HN 0.437 nan 8.150 nan 0.000 0.445 247 L N -0.518 120.649 121.223 -0.095 0.000 2.109 247 L HA -0.134 4.206 4.340 -0.000 0.000 0.207 247 L C 2.260 179.153 176.870 0.039 0.000 1.086 247 L CA 1.011 55.859 54.840 0.013 0.000 0.760 247 L CB -0.540 41.474 42.059 -0.075 0.000 0.910 247 L HN 0.399 nan 8.230 nan 0.000 0.437 248 N N -0.355 118.269 118.700 -0.127 0.000 2.270 248 N HA -0.154 4.586 4.740 -0.000 0.000 0.181 248 N C 1.723 177.137 175.510 -0.161 0.000 1.016 248 N CA 1.080 54.035 53.050 -0.158 0.000 0.870 248 N CB -0.012 38.337 38.487 -0.230 0.000 0.979 248 N HN 0.214 nan 8.380 nan 0.000 0.431 249 F N 2.464 122.184 119.950 -0.385 0.000 2.009 249 F HA -0.209 4.318 4.527 -0.000 0.000 0.293 249 F C 2.693 178.384 175.800 -0.182 0.000 1.156 249 F CA 2.153 59.947 58.000 -0.343 0.000 1.168 249 F CB -1.007 37.700 39.000 -0.488 0.000 0.981 249 F HN 0.021 nan 8.300 nan 0.000 0.475 250 T N -0.980 113.671 114.554 0.161 0.000 2.680 250 T HA -0.388 3.961 4.350 -0.000 0.000 0.268 250 T C 1.945 176.554 174.700 -0.152 0.000 1.033 250 T CA 2.034 64.168 62.100 0.056 0.000 1.152 250 T CB -0.840 68.146 68.868 0.197 0.000 0.859 250 T HN 0.397 nan 8.240 nan 0.000 0.452 251 K N 0.798 121.087 120.400 -0.186 0.000 2.032 251 K HA -0.107 4.213 4.320 -0.000 0.000 0.209 251 K C 2.544 178.981 176.600 -0.271 0.000 1.048 251 K CA 1.904 57.986 56.287 -0.342 0.000 0.927 251 K CB -0.830 31.498 32.500 -0.287 0.000 0.712 251 K HN 0.337 nan 8.250 nan 0.000 0.441 252 T N 0.616 115.011 114.554 -0.265 0.000 2.788 252 T HA -0.049 4.301 4.350 -0.000 0.000 0.268 252 T C 0.672 175.209 174.700 -0.272 0.000 1.044 252 T CA 1.324 63.271 62.100 -0.254 0.000 1.139 252 T CB -0.027 68.685 68.868 -0.260 0.000 0.867 252 T HN 0.266 nan 8.240 nan 0.000 0.454 253 K N 0.807 120.991 120.400 -0.361 0.000 2.827 253 K HA 0.335 4.655 4.320 -0.000 0.000 0.222 253 K C 1.089 177.562 176.600 -0.212 0.000 1.114 253 K CA -0.046 56.053 56.287 -0.314 0.000 1.206 253 K CB 0.233 32.457 32.500 -0.460 0.000 1.035 253 K HN 0.276 nan 8.250 nan 0.000 0.464 254 G N 1.923 110.610 108.800 -0.189 0.000 2.420 254 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.305 254 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.305 254 G C 0.092 174.921 174.900 -0.117 0.000 0.971 254 G CA 0.397 45.408 45.100 -0.148 0.000 0.843 254 G HN 0.540 nan 8.290 nan 0.000 0.512 255 Q N 0.010 119.739 119.800 -0.118 0.000 3.223 255 Q HA 0.213 4.553 4.340 -0.000 0.000 0.299 255 Q C 1.943 177.933 176.000 -0.017 0.000 1.385 255 Q CA 0.272 56.047 55.803 -0.046 0.000 0.942 255 Q CB -0.110 28.625 28.738 -0.005 0.000 1.748 255 Q HN 0.462 nan 8.270 nan 0.000 0.523 256 T N 0.932 115.463 114.554 -0.038 0.000 2.564 256 T HA -0.307 4.043 4.350 -0.000 0.000 0.264 256 T C 1.602 176.336 174.700 0.057 0.000 1.100 256 T CA 2.056 64.150 62.100 -0.010 0.000 1.171 256 T CB -0.042 68.814 68.868 -0.019 0.000 0.863 256 T HN 0.582 nan 8.240 nan 0.000 0.430 257 E N 0.769 120.994 120.200 0.041 0.000 2.085 257 E HA -0.203 4.146 4.350 -0.000 0.000 0.194 257 E C 2.209 178.848 176.600 0.066 0.000 0.994 257 E CA 1.530 57.959 56.400 0.048 0.000 0.801 257 E CB -0.217 29.502 29.700 0.032 0.000 0.743 257 E HN 0.480 nan 8.360 nan 0.000 0.453 258 Q N -1.210 118.638 119.800 0.080 0.000 2.172 258 Q HA -0.076 4.263 4.340 -0.000 0.000 0.200 258 Q C 1.948 178.012 176.000 0.107 0.000 0.964 258 Q CA 1.671 57.526 55.803 0.087 0.000 0.855 258 Q CB -0.507 28.292 28.738 0.101 0.000 0.918 258 Q HN 0.534 nan 8.270 nan 0.000 0.444 259 H N 0.824 119.900 119.070 0.010 0.000 2.293 259 H HA -0.079 4.477 4.556 -0.000 0.000 0.300 259 H C 1.375 176.698 175.328 -0.008 0.000 1.082 259 H CA 1.892 57.937 56.048 -0.005 0.000 1.308 259 H CB 0.035 29.785 29.762 -0.020 0.000 1.375 259 H HN 0.171 nan 8.280 nan 0.000 0.495 260 N N 0.237 119.003 118.700 0.111 0.000 2.166 260 N HA -0.141 4.598 4.740 -0.000 0.000 0.186 260 N C 1.922 177.418 175.510 -0.023 0.000 1.019 260 N CA 1.342 54.402 53.050 0.017 0.000 0.856 260 N CB -0.338 38.182 38.487 0.055 0.000 0.993 260 N HN 0.498 nan 8.380 nan 0.000 0.426 261 E N 0.803 121.005 120.200 0.002 0.000 2.106 261 E HA 0.016 4.365 4.350 -0.000 0.000 0.192 261 E C 1.900 178.484 176.600 -0.028 0.000 0.984 261 E CA 0.627 57.024 56.400 -0.004 0.000 0.806 261 E CB -0.219 29.490 29.700 0.015 0.000 0.750 261 E HN 0.331 nan 8.360 nan 0.000 0.458 262 I N 0.146 120.688 120.570 -0.046 0.000 2.163 262 I HA -0.300 3.870 4.170 -0.000 0.000 0.243 262 I C 2.250 178.310 176.117 -0.094 0.000 1.085 262 I CA 1.004 62.264 61.300 -0.067 0.000 1.347 262 I CB -0.273 37.673 38.000 -0.090 0.000 1.044 262 I HN 0.171 nan 8.210 nan 0.000 0.408 263 L N 0.038 121.172 121.223 -0.149 0.000 2.079 263 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 263 L C 2.766 179.593 176.870 -0.072 0.000 1.081 263 L CA 1.485 56.244 54.840 -0.135 0.000 0.752 263 L CB -0.562 41.389 42.059 -0.180 0.000 0.896 263 L HN 0.201 nan 8.230 nan 0.000 0.433 264 R N -0.101 120.368 120.500 -0.052 0.000 2.075 264 R HA -0.101 4.238 4.340 -0.000 0.000 0.232 264 R C 2.264 178.549 176.300 -0.025 0.000 1.126 264 R CA 1.253 57.335 56.100 -0.030 0.000 0.963 264 R CB -0.293 29.997 30.300 -0.017 0.000 0.858 264 R HN 0.291 nan 8.270 nan 0.000 0.435 265 I N 0.723 121.278 120.570 -0.025 0.000 2.252 265 I HA -0.273 3.897 4.170 -0.000 0.000 0.245 265 I C 2.120 178.222 176.117 -0.025 0.000 1.102 265 I CA 1.218 62.506 61.300 -0.019 0.000 1.385 265 I CB -0.217 37.775 38.000 -0.014 0.000 1.064 265 I HN 0.123 nan 8.210 nan 0.000 0.414 266 L N 0.109 121.313 121.223 -0.033 0.000 2.079 266 L HA -0.229 4.111 4.340 -0.000 0.000 0.210 266 L C 2.404 179.259 176.870 -0.025 0.000 1.081 266 L CA 1.360 56.183 54.840 -0.029 0.000 0.752 266 L CB -0.498 41.541 42.059 -0.032 0.000 0.896 266 L HN 0.298 nan 8.230 nan 0.000 0.433 267 L N -0.662 120.544 121.223 -0.028 0.000 2.376 267 L HA -0.145 4.195 4.340 -0.000 0.000 0.219 267 L C 2.278 179.134 176.870 -0.024 0.000 1.133 267 L CA 0.479 55.303 54.840 -0.027 0.000 0.816 267 L CB -0.228 41.813 42.059 -0.029 0.000 0.933 267 L HN 0.302 nan 8.230 nan 0.000 0.449 268 L N -0.783 120.428 121.223 -0.020 0.000 2.291 268 L HA -0.055 4.285 4.340 -0.000 0.000 0.214 268 L C 0.780 177.640 176.870 -0.016 0.000 1.120 268 L CA 0.016 54.847 54.840 -0.016 0.000 0.799 268 L CB -0.234 41.819 42.059 -0.010 0.000 0.925 268 L HN 0.244 nan 8.230 nan 0.000 0.446 269 R N 0.148 120.637 120.500 -0.018 0.000 3.416 269 R HA -0.158 4.181 4.340 -0.000 0.000 0.263 269 R C 0.357 176.650 176.300 -0.013 0.000 1.053 269 R CA 0.791 56.880 56.100 -0.017 0.000 0.705 269 R CB -3.140 27.149 30.300 -0.018 0.000 1.124 269 R HN 0.264 nan 8.270 nan 0.000 0.444 270 T N -1.346 113.201 114.554 -0.011 0.000 2.907 270 T HA 0.283 4.633 4.350 -0.000 0.000 0.298 270 T C 1.046 175.746 174.700 -0.000 0.000 1.017 270 T CA 0.202 62.300 62.100 -0.003 0.000 1.118 270 T CB 0.860 69.729 68.868 0.002 0.000 0.948 270 T HN 0.240 nan 8.240 nan 0.000 0.531 271 S N 2.635 118.343 115.700 0.012 0.000 2.557 271 S HA 0.130 4.599 4.470 -0.000 0.000 0.223 271 S C 0.143 174.779 174.600 0.060 0.000 0.969 271 S CA -0.422 57.795 58.200 0.029 0.000 0.927 271 S CB -0.075 63.139 63.200 0.024 0.000 0.806 271 S HN 0.791 nan 8.310 nan 0.000 0.489 272 D N 2.095 122.526 120.400 0.052 0.000 2.346 272 D HA 0.092 4.732 4.640 -0.000 0.000 0.260 272 D C 1.065 177.430 176.300 0.109 0.000 1.252 272 D CA 0.037 54.078 54.000 0.069 0.000 0.895 272 D CB 1.045 41.874 40.800 0.048 0.000 1.097 272 D HN -0.044 nan 8.370 nan 0.000 0.489 273 K N 3.427 123.919 120.400 0.153 0.000 2.044 273 K HA -0.194 4.126 4.320 -0.000 0.000 0.210 273 K C 1.068 177.792 176.600 0.206 0.000 1.049 273 K CA 1.742 58.176 56.287 0.246 0.000 0.927 273 K CB 0.037 32.647 32.500 0.184 0.000 0.713 273 K HN 0.413 nan 8.250 nan 0.000 0.443 274 D N -0.101 120.370 120.400 0.119 0.000 2.178 274 D HA -0.093 4.547 4.640 -0.000 0.000 0.202 274 D C 1.963 178.316 176.300 0.089 0.000 0.974 274 D CA 1.355 55.410 54.000 0.092 0.000 0.841 274 D CB 0.051 40.884 40.800 0.056 0.000 0.953 274 D HN 0.329 nan 8.370 nan 0.000 0.478 275 I N 0.843 121.458 120.570 0.075 0.000 2.286 275 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 275 I C 2.315 178.467 176.117 0.058 0.000 1.104 275 I CA 0.859 62.191 61.300 0.053 0.000 1.397 275 I CB -0.052 37.968 38.000 0.033 0.000 1.072 275 I HN -0.140 nan 8.210 nan 0.000 0.417 276 K N 0.989 121.431 120.400 0.069 0.000 2.057 276 K HA -0.139 4.181 4.320 -0.000 0.000 0.207 276 K C 2.071 178.741 176.600 0.116 0.000 1.049 276 K CA 1.331 57.634 56.287 0.026 0.000 0.931 276 K CB -0.198 32.252 32.500 -0.083 0.000 0.714 276 K HN 0.216 nan 8.250 nan 0.000 0.440 277 L N 1.096 122.459 121.223 0.234 0.000 2.042 277 L HA -0.241 4.099 4.340 -0.000 0.000 0.210 277 L C 2.570 179.522 176.870 0.137 0.000 1.076 277 L CA 1.383 56.360 54.840 0.228 0.000 0.749 277 L CB -0.452 41.709 42.059 0.171 0.000 0.893 277 L HN 0.202 nan 8.230 nan 0.000 0.432 278 K N 0.406 120.865 120.400 0.099 0.000 2.032 278 K HA -0.254 4.066 4.320 -0.000 0.000 0.209 278 K C 2.204 178.848 176.600 0.073 0.000 1.048 278 K CA 1.671 58.004 56.287 0.077 0.000 0.927 278 K CB -0.191 32.341 32.500 0.054 0.000 0.712 278 K HN 0.092 nan 8.250 nan 0.000 0.441 279 L N 1.735 122.990 121.223 0.053 0.000 2.046 279 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 279 L C 2.021 178.914 176.870 0.039 0.000 1.077 279 L CA 1.526 56.386 54.840 0.033 0.000 0.747 279 L CB -0.371 41.691 42.059 0.004 0.000 0.896 279 L HN 0.279 nan 8.230 nan 0.000 0.432 280 I N -0.635 119.966 120.570 0.052 0.000 2.264 280 I HA -0.342 3.827 4.170 -0.000 0.000 0.248 280 I C 2.606 178.759 176.117 0.059 0.000 1.111 280 I CA 1.655 62.982 61.300 0.046 0.000 1.382 280 I CB -0.345 37.710 38.000 0.091 0.000 1.060 280 I HN 0.514 nan 8.210 nan 0.000 0.418 281 Q N 1.394 121.268 119.800 0.124 0.000 2.096 281 Q HA -0.227 4.113 4.340 -0.000 0.000 0.204 281 Q C 2.297 178.441 176.000 0.239 0.000 0.982 281 Q CA 1.820 57.768 55.803 0.242 0.000 0.850 281 Q CB -0.082 28.801 28.738 0.242 0.000 0.901 281 Q HN 0.527 nan 8.270 nan 0.000 0.422 282 I N 0.224 120.875 120.570 0.135 0.000 2.315 282 I HA -0.259 3.911 4.170 -0.000 0.000 0.248 282 I C 1.768 177.915 176.117 0.050 0.000 1.117 282 I CA 0.505 61.867 61.300 0.104 0.000 1.404 282 I CB -0.077 37.963 38.000 0.066 0.000 1.071 282 I HN 0.260 nan 8.210 nan 0.000 0.419 283 L N 0.123 121.351 121.223 0.009 0.000 2.179 283 L HA -0.093 4.247 4.340 -0.000 0.000 0.208 283 L C 2.380 179.194 176.870 -0.092 0.000 1.096 283 L CA 1.566 56.383 54.840 -0.039 0.000 0.779 283 L CB -0.822 41.218 42.059 -0.032 0.000 0.922 283 L HN 0.238 nan 8.230 nan 0.000 0.443 284 E N -0.846 119.273 120.200 -0.135 0.000 2.033 284 E HA -0.130 4.219 4.350 -0.000 0.000 0.189 284 E C 1.876 178.219 176.600 -0.429 0.000 0.979 284 E CA 1.040 57.234 56.400 -0.345 0.000 0.802 284 E CB -0.009 29.372 29.700 -0.532 0.000 0.763 284 E HN 0.439 nan 8.360 nan 0.000 0.449 285 F N -0.071 119.875 119.950 -0.005 0.000 2.754 285 F HA 0.096 4.623 4.527 -0.000 0.000 0.297 285 F C 2.009 177.810 175.800 0.001 0.000 1.122 285 F CA 0.196 58.196 58.000 0.000 0.000 1.400 285 F CB 0.481 39.486 39.000 0.008 0.000 1.117 285 F HN 0.043 nan 8.300 nan 0.000 0.587 286 D N -0.623 119.853 120.400 0.126 0.000 2.597 286 D HA -0.035 4.605 4.640 -0.000 0.000 0.261 286 D C 2.004 178.304 176.300 -0.000 0.000 1.023 286 D CA 1.579 55.639 54.000 0.101 0.000 0.927 286 D CB 0.266 41.136 40.800 0.118 0.000 1.168 286 D HN 0.231 nan 8.370 nan 0.000 0.491 287 T N -2.239 112.223 114.554 -0.154 0.000 3.015 287 T HA 0.108 4.458 4.350 -0.000 0.000 0.250 287 T C 0.875 175.261 174.700 -0.524 0.000 1.057 287 T CA 0.354 62.094 62.100 -0.599 0.000 1.066 287 T CB -0.033 68.576 68.868 -0.432 0.000 0.959 287 T HN 0.228 nan 8.240 nan 0.000 0.488 288 N N 0.446 119.003 118.700 -0.237 0.000 2.756 288 N HA -0.197 4.543 4.740 -0.000 0.000 0.248 288 N C 0.255 175.661 175.510 -0.172 0.000 1.062 288 N CA 0.319 53.266 53.050 -0.172 0.000 0.696 288 N CB -0.905 37.504 38.487 -0.131 0.000 0.946 288 N HN 0.412 nan 8.380 nan 0.000 0.548 289 S N -0.116 115.500 115.700 -0.141 0.000 2.470 289 S HA 0.068 4.538 4.470 -0.000 0.000 0.225 289 S C 1.868 176.468 174.600 0.001 0.000 1.006 289 S CA 0.182 58.302 58.200 -0.133 0.000 0.934 289 S CB 0.244 63.450 63.200 0.010 0.000 0.778 289 S HN 0.363 nan 8.310 nan 0.000 0.517 290 L N 1.103 122.339 121.223 0.021 0.000 2.044 290 L HA -0.041 4.299 4.340 -0.000 0.000 0.205 290 L C 2.797 179.782 176.870 0.192 0.000 1.075 290 L CA 1.309 56.236 54.840 0.145 0.000 0.747 290 L CB -0.695 41.388 42.059 0.039 0.000 0.903 290 L HN 0.334 nan 8.230 nan 0.000 0.435 291 A N -0.920 121.938 122.820 0.062 0.000 1.968 291 A HA -0.258 4.061 4.320 -0.000 0.000 0.217 291 A C 2.162 179.746 177.584 -0.001 0.000 1.169 291 A CA 1.096 53.147 52.037 0.023 0.000 0.638 291 A CB -0.759 18.233 19.000 -0.014 0.000 0.812 291 A HN 0.474 nan 8.150 nan 0.000 0.446 292 Y N 1.305 121.522 120.300 -0.138 0.000 2.224 292 Y HA -0.175 4.375 4.550 -0.000 0.000 0.289 292 Y C 2.498 178.380 175.900 -0.030 0.000 1.146 292 Y CA 2.274 60.267 58.100 -0.177 0.000 1.182 292 Y CB -0.533 37.580 38.460 -0.579 0.000 0.983 292 Y HN 0.298 nan 8.280 nan 0.000 0.524 293 T N 0.346 115.017 114.554 0.195 0.000 2.812 293 T HA -0.152 4.197 4.350 -0.000 0.000 0.264 293 T C 1.845 176.455 174.700 -0.150 0.000 1.042 293 T CA 1.541 63.739 62.100 0.163 0.000 1.140 293 T CB -0.214 68.833 68.868 0.298 0.000 0.870 293 T HN 0.270 nan 8.240 nan 0.000 0.445 294 K N 1.392 121.642 120.400 -0.250 0.000 2.057 294 K HA -0.127 4.193 4.320 -0.000 0.000 0.207 294 K C 2.354 178.797 176.600 -0.261 0.000 1.049 294 K CA 1.269 57.302 56.287 -0.424 0.000 0.931 294 K CB -0.160 32.159 32.500 -0.302 0.000 0.714 294 K HN 0.237 nan 8.250 nan 0.000 0.440 295 N N -0.101 118.480 118.700 -0.198 0.000 2.216 295 N HA -0.169 4.571 4.740 -0.000 0.000 0.183 295 N C 1.841 177.220 175.510 -0.218 0.000 1.017 295 N CA 0.901 53.833 53.050 -0.196 0.000 0.861 295 N CB -0.101 38.271 38.487 -0.191 0.000 0.986 295 N HN 0.176 nan 8.380 nan 0.000 0.428 296 F N 1.756 121.473 119.950 -0.387 0.000 2.134 296 F HA -0.027 4.500 4.527 -0.000 0.000 0.299 296 F C 2.244 177.866 175.800 -0.298 0.000 1.097 296 F CA 1.071 58.862 58.000 -0.348 0.000 1.264 296 F CB -0.110 38.685 39.000 -0.343 0.000 1.001 296 F HN -0.007 nan 8.300 nan 0.000 0.479 297 I N 0.078 120.561 120.570 -0.146 0.000 2.252 297 I HA -0.337 3.833 4.170 -0.000 0.000 0.245 297 I C 1.903 177.896 176.117 -0.207 0.000 1.102 297 I CA 1.732 62.916 61.300 -0.193 0.000 1.385 297 I CB -0.667 37.186 38.000 -0.246 0.000 1.064 297 I HN 0.210 nan 8.210 nan 0.000 0.414 298 N N 0.363 118.940 118.700 -0.206 0.000 2.120 298 N HA -0.230 4.510 4.740 -0.000 0.000 0.188 298 N C 1.816 177.218 175.510 -0.179 0.000 1.024 298 N CA 1.044 53.992 53.050 -0.170 0.000 0.852 298 N CB -0.094 38.302 38.487 -0.151 0.000 1.003 298 N HN 0.412 nan 8.380 nan 0.000 0.424 299 Q N 0.601 120.258 119.800 -0.238 0.000 2.181 299 Q HA -0.090 4.250 4.340 -0.000 0.000 0.205 299 Q C 2.005 177.854 176.000 -0.252 0.000 0.980 299 Q CA 0.908 56.558 55.803 -0.254 0.000 0.862 299 Q CB -0.068 28.463 28.738 -0.346 0.000 0.905 299 Q HN 0.454 nan 8.270 nan 0.000 0.429 300 L N -0.320 120.727 121.223 -0.293 0.000 2.156 300 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 300 L C 2.210 179.003 176.870 -0.129 0.000 1.095 300 L CA 0.530 55.237 54.840 -0.221 0.000 0.770 300 L CB -0.231 41.701 42.059 -0.211 0.000 0.914 300 L HN 0.102 nan 8.230 nan 0.000 0.439 301 V N -0.074 119.767 119.914 -0.121 0.000 2.453 301 V HA -0.196 3.924 4.120 -0.000 0.000 0.247 301 V C 2.118 178.180 176.094 -0.053 0.000 1.048 301 V CA 1.404 63.661 62.300 -0.071 0.000 1.049 301 V CB -0.544 31.234 31.823 -0.074 0.000 0.672 301 V HN 0.446 nan 8.190 nan 0.000 0.457 302 N N -0.042 118.611 118.700 -0.079 0.000 2.166 302 N HA -0.106 4.633 4.740 -0.000 0.000 0.186 302 N C 1.786 177.267 175.510 -0.048 0.000 1.019 302 N CA 1.440 54.453 53.050 -0.062 0.000 0.856 302 N CB -0.335 38.105 38.487 -0.079 0.000 0.993 302 N HN 0.396 nan 8.380 nan 0.000 0.426 303 M N -0.044 119.520 119.600 -0.060 0.000 2.106 303 M HA -0.152 4.327 4.480 -0.000 0.000 0.259 303 M C 1.772 178.070 176.300 -0.004 0.000 1.068 303 M CA 1.403 56.679 55.300 -0.039 0.000 1.100 303 M CB -0.251 32.319 32.600 -0.050 0.000 1.351 303 M HN 0.121 nan 8.290 nan 0.000 0.404 304 I N -0.589 119.992 120.570 0.019 0.000 2.162 304 I HA -0.249 3.921 4.170 -0.000 0.000 0.238 304 I C 2.175 178.313 176.117 0.034 0.000 1.076 304 I CA 1.255 62.595 61.300 0.067 0.000 1.353 304 I CB -0.425 37.664 38.000 0.148 0.000 1.063 304 I HN 0.185 nan 8.210 nan 0.000 0.408 305 K N 0.721 121.134 120.400 0.021 0.000 2.574 305 K HA -0.103 4.217 4.320 -0.000 0.000 0.193 305 K C 1.053 177.651 176.600 -0.003 0.000 1.035 305 K CA 0.522 56.814 56.287 0.009 0.000 0.982 305 K CB -0.057 32.447 32.500 0.006 0.000 0.795 305 K HN 0.253 nan 8.250 nan 0.000 0.491 306 N N 0.706 119.401 118.700 -0.009 0.000 2.433 306 N HA -0.017 4.723 4.740 -0.000 0.000 0.270 306 N C -1.318 174.183 175.510 -0.015 0.000 1.354 306 N CA 0.003 53.044 53.050 -0.015 0.000 0.889 306 N CB 0.523 38.996 38.487 -0.022 0.000 1.285 306 N HN 0.065 nan 8.380 nan 0.000 0.503 329 E N 0.846 121.054 120.200 0.015 0.000 2.118 329 E HA -0.131 4.219 4.350 -0.000 0.000 0.195 329 E C 1.805 178.458 176.600 0.089 0.000 0.992 329 E CA 1.101 57.541 56.400 0.066 0.000 0.804 329 E CB -0.200 29.523 29.700 0.038 0.000 0.741 329 E HN 0.167 nan 8.360 nan 0.000 0.458 330 L N 0.038 121.262 121.223 0.002 0.000 2.083 330 L HA -0.107 4.233 4.340 -0.000 0.000 0.209 330 L C 2.239 179.117 176.870 0.013 0.000 1.083 330 L CA 1.189 56.015 54.840 -0.023 0.000 0.752 330 L CB -1.026 40.883 42.059 -0.250 0.000 0.899 330 L HN 0.293 nan 8.230 nan 0.000 0.433 331 L N -1.772 119.448 121.223 -0.004 0.000 2.083 331 L HA -0.250 4.090 4.340 -0.000 0.000 0.209 331 L C 2.353 179.269 176.870 0.076 0.000 1.083 331 L CA 1.622 56.479 54.840 0.028 0.000 0.752 331 L CB -0.858 41.213 42.059 0.019 0.000 0.899 331 L HN 0.394 nan 8.230 nan 0.000 0.433 332 Y N -0.379 119.947 120.300 0.043 0.000 2.092 332 Y HA -0.223 4.327 4.550 -0.000 0.000 0.282 332 Y C 2.437 178.403 175.900 0.109 0.000 1.126 332 Y CA 1.548 59.689 58.100 0.068 0.000 1.111 332 Y CB -0.467 38.027 38.460 0.057 0.000 0.987 332 Y HN 0.063 nan 8.280 nan 0.000 0.489 333 I N 1.052 121.404 120.570 -0.363 0.000 2.178 333 I HA -0.420 3.750 4.170 -0.000 0.000 0.243 333 I C 2.522 178.484 176.117 -0.259 0.000 1.019 333 I CA 2.222 63.303 61.300 -0.366 0.000 1.294 333 I CB -1.563 36.431 38.000 -0.009 0.000 0.996 333 I HN 0.415 nan 8.210 nan 0.000 0.415 334 I N 0.350 120.879 120.570 -0.068 0.000 2.163 334 I HA -0.292 3.878 4.170 -0.000 0.000 0.240 334 I C 2.514 178.603 176.117 -0.048 0.000 1.081 334 I CA 1.782 63.081 61.300 -0.002 0.000 1.353 334 I CB -0.696 37.349 38.000 0.074 0.000 1.054 334 I HN 0.359 nan 8.210 nan 0.000 0.407 335 D N 1.028 121.377 120.400 -0.084 0.000 2.172 335 D HA -0.354 4.286 4.640 -0.000 0.000 0.196 335 D C 2.090 178.352 176.300 -0.064 0.000 0.999 335 D CA 1.921 55.887 54.000 -0.057 0.000 0.856 335 D CB -0.354 40.441 40.800 -0.008 0.000 0.934 335 D HN 0.530 nan 8.370 nan 0.000 0.453 336 H N 1.240 120.101 119.070 -0.349 0.000 2.422 336 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 336 H C 2.166 177.411 175.328 -0.137 0.000 1.098 336 H CA 1.060 56.950 56.048 -0.265 0.000 1.315 336 H CB -0.467 29.002 29.762 -0.488 0.000 1.382 336 H HN 0.291 nan 8.280 nan 0.000 0.523 337 L N 0.766 122.091 121.223 0.169 0.000 2.492 337 L HA 0.043 4.383 4.340 -0.000 0.000 0.223 337 L C 1.245 178.072 176.870 -0.072 0.000 1.132 337 L CA -0.054 54.821 54.840 0.058 0.000 0.850 337 L CB -0.085 41.989 42.059 0.024 0.000 0.966 337 L HN 0.056 nan 8.230 nan 0.000 0.454 338 S N 0.000 115.655 115.700 -0.074 0.000 2.498 338 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 338 S CA 0.000 58.139 58.200 -0.101 0.000 1.107 338 S CB 0.000 63.154 63.200 -0.077 0.000 0.593 338 S HN 0.000 nan 8.310 nan 0.000 0.517