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 1o1r_1_B DATA FIRST_RESID 23 DATA SEQUENCE LYSLRPEHAR ERLQDDSVET VTSIEQAKVE EKIQEVFSSY KFNHLVPRLV DATA SEQUENCE LQREKHFHYL KRGLRQLTDA YECLDASRPW LCYWILHSLE LLDEPIPQIV DATA SEQUENCE ATDVCQFLEL CQSPDGGFGG GPGQYPHLAP TYAAVNALCI IGTEEAYNVI DATA SEQUENCE NREKLLQYLY SLKQPDGSFL MHVGGEVDVR SAYCAASVAS LTNIITPDLF DATA SEQUENCE EGTAEWIARC QNWEGGIGGV PGMEAHGGYT FCGLAALVIL KKERSLNLKS DATA SEQUENCE LLQWVTSRQM RFEGGFQGRC NKLVDGCYSF WQAGLLPLLH RALHAQGDPA DATA SEQUENCE LSMSHWMFHQ QALQEYILMC CQCPAGGLLD KPGKSRDFYH TCYCLSGLSI DATA SEQUENCE AQHFGSGAML HDVVMGVPEN VLQPTHPVYN IGPDKVIQAT THFLQKPVPG DATA SEQUENCE F 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 23 L HA 0.000 nan 4.340 nan 0.000 0.249 23 L C 0.000 176.755 176.870 -0.191 0.000 1.165 23 L CA 0.000 54.739 54.840 -0.168 0.000 0.813 23 L CB 0.000 41.907 42.059 -0.254 0.000 0.961 24 Y N 2.591 122.724 120.300 -0.279 0.000 2.102 24 Y HA -0.321 4.229 4.550 0.000 0.000 0.280 24 Y C 2.209 177.746 175.900 -0.605 0.000 1.178 24 Y CA 2.644 60.552 58.100 -0.320 0.000 1.146 24 Y CB 0.240 38.532 38.460 -0.280 0.000 0.968 24 Y HN 0.662 nan 8.280 nan 0.000 0.504 25 S N -0.099 115.138 115.700 -0.770 0.000 2.419 25 S HA -0.150 4.320 4.470 0.000 0.000 0.233 25 S C 1.569 175.404 174.600 -1.275 0.000 1.016 25 S CA 1.436 58.696 58.200 -1.567 0.000 0.974 25 S CB -0.344 61.803 63.200 -1.755 0.000 0.786 25 S HN 0.313 nan 8.310 nan 0.000 0.492 26 L N 0.776 121.564 121.223 -0.725 0.000 2.567 26 L HA 0.234 4.574 4.340 0.000 0.000 0.225 26 L C 0.975 177.686 176.870 -0.265 0.000 1.119 26 L CA 0.479 55.075 54.840 -0.407 0.000 0.871 26 L CB -0.437 41.443 42.059 -0.299 0.000 1.036 26 L HN 0.045 nan 8.230 nan 0.000 0.459 27 R N 0.411 120.730 120.500 -0.303 0.000 2.679 27 R HA -0.008 4.332 4.340 0.000 0.000 0.268 27 R C -1.268 174.973 176.300 -0.098 0.000 1.044 27 R CA -0.970 55.020 56.100 -0.185 0.000 1.105 27 R CB -0.102 30.072 30.300 -0.210 0.000 0.989 27 R HN -0.090 nan 8.270 nan 0.000 0.447 28 P HA -0.202 nan 4.420 nan 0.000 0.216 28 P C 0.679 177.980 177.300 0.003 0.000 1.153 28 P CA 1.146 64.238 63.100 -0.012 0.000 0.848 28 P CB 0.164 31.856 31.700 -0.014 0.000 0.787 29 E N -0.923 119.265 120.200 -0.020 0.000 2.409 29 E HA -0.234 4.116 4.350 0.000 0.000 0.198 29 E C 1.742 178.330 176.600 -0.020 0.000 1.024 29 E CA 0.980 57.369 56.400 -0.019 0.000 0.861 29 E CB -1.455 28.228 29.700 -0.029 0.000 0.788 29 E HN 0.478 nan 8.360 nan 0.000 0.521 30 H N 1.019 120.004 119.070 -0.142 0.000 2.491 30 H HA 0.104 4.660 4.556 0.000 0.000 0.290 30 H C 1.726 177.099 175.328 0.076 0.000 1.050 30 H CA 1.216 57.168 56.048 -0.160 0.000 1.309 30 H CB 0.278 29.836 29.762 -0.340 0.000 1.392 30 H HN 0.279 nan 8.280 nan 0.000 0.554 31 A N 1.053 123.925 122.820 0.087 0.000 2.019 31 A HA -0.153 4.167 4.320 0.000 0.000 0.219 31 A C 2.420 180.017 177.584 0.023 0.000 1.164 31 A CA 1.035 53.146 52.037 0.123 0.000 0.644 31 A CB -0.426 18.631 19.000 0.096 0.000 0.805 31 A HN 0.363 nan 8.150 nan 0.000 0.449 32 R N -0.019 120.473 120.500 -0.012 0.000 2.285 32 R HA -0.022 4.318 4.340 0.000 0.000 0.213 32 R C 0.920 177.196 176.300 -0.040 0.000 1.068 32 R CA 0.908 56.992 56.100 -0.027 0.000 1.004 32 R CB 0.034 30.323 30.300 -0.020 0.000 0.873 32 R HN 0.440 nan 8.270 nan 0.000 0.467 33 E N 0.452 120.623 120.200 -0.049 0.000 2.489 33 E HA 0.017 4.367 4.350 0.000 0.000 0.193 33 E C 0.038 176.626 176.600 -0.019 0.000 1.057 33 E CA 0.170 56.561 56.400 -0.015 0.000 0.866 33 E CB 0.196 29.855 29.700 -0.067 0.000 0.916 33 E HN 0.114 nan 8.360 nan 0.000 0.500 34 R N 1.015 121.417 120.500 -0.163 0.000 2.694 34 R HA 0.080 4.420 4.340 0.000 0.000 0.268 34 R C 0.573 176.753 176.300 -0.199 0.000 1.061 34 R CA -0.631 55.245 56.100 -0.373 0.000 1.133 34 R CB 0.199 30.250 30.300 -0.415 0.000 1.020 34 R HN 0.063 nan 8.270 nan 0.000 0.475 35 L N 2.073 123.175 121.223 -0.201 0.000 2.559 35 L HA -0.114 4.226 4.340 0.000 0.000 0.282 35 L C -0.111 176.707 176.870 -0.087 0.000 1.232 35 L CA 1.260 56.032 54.840 -0.113 0.000 0.885 35 L CB 0.219 42.216 42.059 -0.102 0.000 1.131 35 L HN 0.441 nan 8.230 nan 0.000 0.498 36 Q N 3.358 123.125 119.800 -0.056 0.000 2.456 36 Q HA 0.161 4.501 4.340 0.000 0.000 0.252 36 Q C -0.205 175.777 176.000 -0.031 0.000 1.042 36 Q CA -0.338 55.440 55.803 -0.042 0.000 0.766 36 Q CB 0.883 29.602 28.738 -0.031 0.000 1.196 36 Q HN 0.755 nan 8.270 nan 0.000 0.504 37 D N 1.697 122.079 120.400 -0.031 0.000 2.352 37 D HA -0.117 4.523 4.640 0.000 0.000 0.232 37 D C -0.277 176.014 176.300 -0.014 0.000 1.055 37 D CA 0.119 54.106 54.000 -0.022 0.000 0.891 37 D CB 0.213 40.999 40.800 -0.023 0.000 0.897 37 D HN 0.424 nan 8.370 nan 0.000 0.529 38 D N -0.446 119.946 120.400 -0.014 0.000 3.018 38 D HA -0.257 4.383 4.640 0.000 0.000 0.224 38 D C -0.049 176.246 176.300 -0.009 0.000 1.185 38 D CA 1.185 55.179 54.000 -0.009 0.000 0.858 38 D CB -1.902 38.895 40.800 -0.005 0.000 1.112 38 D HN 0.300 nan 8.370 nan 0.000 0.415 39 S N -1.925 113.768 115.700 -0.011 0.000 3.698 39 S HA -0.215 4.255 4.470 0.000 0.000 0.338 39 S C -0.152 174.444 174.600 -0.007 0.000 1.089 39 S CA 0.788 58.982 58.200 -0.010 0.000 0.991 39 S CB -0.694 62.501 63.200 -0.009 0.000 0.909 39 S HN 0.362 nan 8.310 nan 0.000 0.485 40 V N 2.073 121.983 119.914 -0.007 0.000 2.398 40 V HA 0.318 4.438 4.120 0.000 0.000 0.282 40 V C 0.084 176.176 176.094 -0.004 0.000 1.014 40 V CA -0.658 61.639 62.300 -0.004 0.000 0.838 40 V CB 1.635 33.458 31.823 -0.001 0.000 1.018 40 V HN 0.401 nan 8.190 nan 0.000 0.432 41 E N 2.954 123.151 120.200 -0.004 0.000 2.283 41 E HA 0.648 4.998 4.350 0.000 0.000 0.278 41 E C 0.034 176.635 176.600 0.000 0.000 1.027 41 E CA -0.333 56.065 56.400 -0.004 0.000 0.843 41 E CB 1.947 31.644 29.700 -0.006 0.000 1.062 41 E HN 0.766 nan 8.360 nan 0.000 0.401 42 T N -2.309 112.247 114.554 0.002 0.000 2.838 42 T HA 0.196 4.546 4.350 0.000 0.000 0.292 42 T C 0.970 175.675 174.700 0.008 0.000 1.113 42 T CA -0.823 61.282 62.100 0.007 0.000 1.008 42 T CB 0.904 69.779 68.868 0.011 0.000 1.259 42 T HN 0.107 nan 8.240 nan 0.000 0.520 43 V N 1.085 121.006 119.914 0.012 0.000 2.380 43 V HA -0.200 3.920 4.120 0.000 0.000 0.251 43 V C 2.865 178.968 176.094 0.015 0.000 1.063 43 V CA 2.739 65.048 62.300 0.014 0.000 1.055 43 V CB -1.450 30.385 31.823 0.019 0.000 0.657 43 V HN 1.097 nan 8.190 nan 0.000 0.455 44 T N 0.426 114.990 114.554 0.018 0.000 2.643 44 T HA -0.194 4.156 4.350 0.000 0.000 0.264 44 T C 2.142 176.847 174.700 0.009 0.000 1.045 44 T CA 2.088 64.199 62.100 0.018 0.000 1.155 44 T CB -0.422 68.460 68.868 0.023 0.000 0.863 44 T HN 0.752 nan 8.240 nan 0.000 0.420 45 S N 1.554 117.255 115.700 0.003 0.000 2.382 45 S HA -0.043 4.427 4.470 0.000 0.000 0.228 45 S C 2.131 176.723 174.600 -0.013 0.000 1.027 45 S CA 0.912 59.107 58.200 -0.008 0.000 0.991 45 S CB -0.872 62.321 63.200 -0.010 0.000 0.823 45 S HN 0.492 nan 8.310 nan 0.000 0.469 46 I N 1.689 122.255 120.570 -0.007 0.000 2.226 46 I HA -0.124 4.046 4.170 0.000 0.000 0.245 46 I C 2.854 178.967 176.117 -0.007 0.000 1.100 46 I CA 1.415 62.710 61.300 -0.009 0.000 1.374 46 I CB -0.349 37.649 38.000 -0.003 0.000 1.057 46 I HN 0.271 nan 8.210 nan 0.000 0.413 47 E N 0.283 120.484 120.200 0.001 0.000 2.107 47 E HA -0.232 4.118 4.350 0.000 0.000 0.191 47 E C 2.020 178.623 176.600 0.005 0.000 0.982 47 E CA 0.950 57.354 56.400 0.007 0.000 0.809 47 E CB -0.260 29.450 29.700 0.018 0.000 0.756 47 E HN 0.393 nan 8.360 nan 0.000 0.459 48 Q N 1.095 120.894 119.800 -0.000 0.000 2.050 48 Q HA -0.043 4.297 4.340 0.000 0.000 0.202 48 Q C 1.977 177.963 176.000 -0.024 0.000 0.980 48 Q CA 2.022 57.822 55.803 -0.005 0.000 0.840 48 Q CB -0.506 28.225 28.738 -0.011 0.000 0.898 48 Q HN 0.181 nan 8.270 nan 0.000 0.424 49 A N 0.610 123.407 122.820 -0.038 0.000 1.940 49 A HA -0.225 4.095 4.320 0.000 0.000 0.219 49 A C 2.007 179.562 177.584 -0.048 0.000 1.176 49 A CA 1.811 53.811 52.037 -0.061 0.000 0.631 49 A CB -0.498 18.469 19.000 -0.054 0.000 0.814 49 A HN 0.433 nan 8.150 nan 0.000 0.446 50 K N -0.526 119.859 120.400 -0.025 0.000 2.057 50 K HA -0.078 4.242 4.320 0.000 0.000 0.207 50 K C 1.893 178.488 176.600 -0.008 0.000 1.049 50 K CA 1.425 57.703 56.287 -0.015 0.000 0.931 50 K CB -0.389 32.108 32.500 -0.006 0.000 0.714 50 K HN 0.317 nan 8.250 nan 0.000 0.440 51 V N 1.858 121.773 119.914 0.002 0.000 2.295 51 V HA -0.235 3.885 4.120 0.000 0.000 0.246 51 V C 2.035 178.150 176.094 0.035 0.000 1.049 51 V CA 1.764 64.079 62.300 0.025 0.000 1.024 51 V CB -0.400 31.449 31.823 0.043 0.000 0.648 51 V HN 0.333 nan 8.190 nan 0.000 0.447 52 E N -0.264 119.939 120.200 0.005 0.000 2.085 52 E HA -0.293 4.057 4.350 0.000 0.000 0.194 52 E C 2.229 178.813 176.600 -0.027 0.000 0.994 52 E CA 1.472 57.858 56.400 -0.024 0.000 0.801 52 E CB -0.121 29.408 29.700 -0.285 0.000 0.743 52 E HN 0.566 nan 8.360 nan 0.000 0.453 53 E N 1.593 121.762 120.200 -0.052 0.000 2.077 53 E HA -0.227 4.123 4.350 0.000 0.000 0.193 53 E C 1.869 178.471 176.600 0.004 0.000 0.989 53 E CA 1.588 57.973 56.400 -0.026 0.000 0.800 53 E CB -0.051 29.632 29.700 -0.028 0.000 0.746 53 E HN 0.017 nan 8.360 nan 0.000 0.452 54 K N -0.148 120.251 120.400 -0.002 0.000 2.057 54 K HA -0.067 4.253 4.320 0.000 0.000 0.207 54 K C 1.936 178.507 176.600 -0.048 0.000 1.049 54 K CA 1.470 57.748 56.287 -0.015 0.000 0.931 54 K CB -0.214 32.279 32.500 -0.011 0.000 0.714 54 K HN 0.144 nan 8.250 nan 0.000 0.440 55 I N 1.044 121.584 120.570 -0.050 0.000 2.252 55 I HA -0.192 3.978 4.170 0.000 0.000 0.245 55 I C 2.367 178.260 176.117 -0.374 0.000 1.102 55 I CA 1.268 62.429 61.300 -0.232 0.000 1.385 55 I CB -1.276 36.640 38.000 -0.141 0.000 1.064 55 I HN 0.361 nan 8.210 nan 0.000 0.414 56 Q N 1.649 121.450 119.800 0.002 0.000 2.096 56 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 56 Q C 2.019 178.061 176.000 0.070 0.000 0.982 56 Q CA 1.852 57.755 55.803 0.167 0.000 0.850 56 Q CB -0.204 28.692 28.738 0.264 0.000 0.901 56 Q HN 0.521 nan 8.270 nan 0.000 0.422 57 E N -1.093 119.125 120.200 0.030 0.000 2.153 57 E HA -0.138 4.212 4.350 0.000 0.000 0.194 57 E C 1.946 178.536 176.600 -0.015 0.000 0.988 57 E CA 1.251 57.679 56.400 0.047 0.000 0.811 57 E CB 0.035 29.760 29.700 0.041 0.000 0.746 57 E HN 0.197 nan 8.360 nan 0.000 0.466 58 V N 0.742 120.601 119.914 -0.092 0.000 2.323 58 V HA -0.216 3.904 4.120 0.000 0.000 0.244 58 V C 1.946 178.049 176.094 0.017 0.000 1.041 58 V CA 1.575 63.809 62.300 -0.110 0.000 1.025 58 V CB -0.533 31.185 31.823 -0.176 0.000 0.656 58 V HN 0.282 nan 8.190 nan 0.000 0.451 59 F N 0.487 120.443 119.950 0.010 0.000 2.095 59 F HA -0.197 4.330 4.527 0.000 0.000 0.298 59 F C 2.512 178.332 175.800 0.034 0.000 1.104 59 F CA 1.342 59.369 58.000 0.044 0.000 1.232 59 F CB -0.254 38.747 39.000 0.002 0.000 0.987 59 F HN 0.131 nan 8.300 nan 0.000 0.475 60 S N -0.307 115.450 115.700 0.095 0.000 2.603 60 S HA -0.095 4.375 4.470 0.000 0.000 0.220 60 S C 1.943 176.330 174.600 -0.354 0.000 0.967 60 S CA 0.688 58.752 58.200 -0.227 0.000 0.920 60 S CB -0.315 62.591 63.200 -0.490 0.000 0.773 60 S HN 0.414 nan 8.310 nan 0.000 0.529 61 S N 1.301 116.868 115.700 -0.223 0.000 2.387 61 S HA -0.238 4.232 4.470 0.000 0.000 0.230 61 S C 1.531 175.967 174.600 -0.273 0.000 1.035 61 S CA 1.174 59.225 58.200 -0.248 0.000 1.014 61 S CB -0.918 62.064 63.200 -0.363 0.000 0.836 61 S HN 0.610 nan 8.310 nan 0.000 0.466 62 Y N 2.634 122.876 120.300 -0.096 0.000 2.097 62 Y HA -0.116 4.434 4.550 0.000 0.000 0.282 62 Y C 2.763 178.580 175.900 -0.139 0.000 1.152 62 Y CA 1.582 59.629 58.100 -0.090 0.000 1.136 62 Y CB -0.492 37.923 38.460 -0.075 0.000 0.975 62 Y HN 0.290 nan 8.280 nan 0.000 0.498 63 K N 0.007 120.380 120.400 -0.045 0.000 2.063 63 K HA -0.196 4.124 4.320 0.000 0.000 0.208 63 K C 1.599 178.076 176.600 -0.204 0.000 1.048 63 K CA 1.875 58.077 56.287 -0.142 0.000 0.928 63 K CB -0.464 31.881 32.500 -0.258 0.000 0.713 63 K HN 0.196 nan 8.250 nan 0.000 0.442 64 F N 1.365 121.194 119.950 -0.201 0.000 2.502 64 F HA 0.012 4.539 4.527 0.000 0.000 0.298 64 F C 1.053 176.591 175.800 -0.436 0.000 1.111 64 F CA 0.821 58.651 58.000 -0.283 0.000 1.445 64 F CB -0.431 38.491 39.000 -0.130 0.000 1.081 64 F HN 0.219 nan 8.300 nan 0.000 0.558 65 N N -1.957 116.623 118.700 -0.200 0.000 2.184 65 N HA 0.040 4.780 4.740 0.000 0.000 0.206 65 N C -0.781 174.686 175.510 -0.072 0.000 1.151 65 N CA -0.132 52.843 53.050 -0.124 0.000 0.878 65 N CB -0.133 38.336 38.487 -0.030 0.000 1.014 65 N HN 0.176 nan 8.380 nan 0.000 0.512 66 H N 0.241 119.373 119.070 0.103 0.000 2.591 66 H HA -0.143 4.413 4.556 0.000 0.000 0.325 66 H C -1.030 174.341 175.328 0.072 0.000 1.096 66 H CA 0.363 56.461 56.048 0.082 0.000 1.108 66 H CB -1.751 28.051 29.762 0.067 0.000 1.590 66 H HN 0.236 nan 8.280 nan 0.000 0.399 67 L N -0.601 120.707 121.223 0.143 0.000 2.341 67 L HA 0.667 5.007 4.340 0.000 0.000 0.254 67 L C -0.056 176.881 176.870 0.110 0.000 1.040 67 L CA -1.553 53.362 54.840 0.125 0.000 0.837 67 L CB 1.857 43.994 42.059 0.130 0.000 1.425 67 L HN 0.004 nan 8.230 nan 0.000 0.414 68 V N 0.969 120.922 119.914 0.065 0.000 2.465 68 V HA 0.289 4.409 4.120 0.000 0.000 0.279 68 V C -2.103 173.960 176.094 -0.052 0.000 1.045 68 V CA -1.509 60.790 62.300 -0.003 0.000 0.938 68 V CB 0.918 32.730 31.823 -0.018 0.000 0.986 68 V HN 0.579 nan 8.190 nan 0.000 0.467 69 P HA 0.176 nan 4.420 nan 0.000 0.262 69 P C -0.424 176.699 177.300 -0.296 0.000 1.182 69 P CA 0.116 62.793 63.100 -0.704 0.000 0.761 69 P CB 0.282 31.358 31.700 -1.040 0.000 0.795 70 R N 3.276 123.701 120.500 -0.124 0.000 2.415 70 R HA 0.273 4.613 4.340 0.000 0.000 0.292 70 R C -0.997 175.296 176.300 -0.011 0.000 1.295 70 R CA -0.864 55.209 56.100 -0.045 0.000 1.137 70 R CB 0.268 30.575 30.300 0.011 0.000 1.135 70 R HN 0.318 nan 8.270 nan 0.000 0.560 71 L N 4.419 125.614 121.223 -0.048 0.000 2.536 71 L HA 0.166 4.506 4.340 0.000 0.000 0.282 71 L C -0.536 176.334 176.870 0.001 0.000 1.147 71 L CA 0.436 55.269 54.840 -0.012 0.000 0.936 71 L CB 0.914 42.953 42.059 -0.033 0.000 1.279 71 L HN 0.216 nan 8.230 nan 0.000 0.461 72 V N 4.467 124.390 119.914 0.016 0.000 2.540 72 V HA 0.368 4.488 4.120 0.000 0.000 0.302 72 V C -0.208 175.892 176.094 0.010 0.000 1.035 72 V CA -0.925 61.379 62.300 0.007 0.000 0.873 72 V CB 2.098 33.920 31.823 -0.001 0.000 0.992 72 V HN 0.415 nan 8.190 nan 0.000 0.428 73 L N 5.075 126.306 121.223 0.013 0.000 2.278 73 L HA 0.407 4.747 4.340 0.000 0.000 0.287 73 L C 0.696 177.529 176.870 -0.060 0.000 1.072 73 L CA 0.258 55.118 54.840 0.034 0.000 0.819 73 L CB 0.998 43.101 42.059 0.074 0.000 1.176 73 L HN 0.614 nan 8.230 nan 0.000 0.435 74 Q N 5.337 125.008 119.800 -0.215 0.000 3.025 74 Q HA 0.017 4.357 4.340 0.000 0.000 0.251 74 Q C 1.093 176.790 176.000 -0.505 0.000 1.348 74 Q CA 0.309 55.877 55.803 -0.391 0.000 0.906 74 Q CB -0.461 27.994 28.738 -0.472 0.000 1.764 74 Q HN 0.701 nan 8.270 nan 0.000 0.535 75 R N 0.657 121.059 120.500 -0.164 0.000 2.119 75 R HA -0.188 4.152 4.340 0.000 0.000 0.246 75 R C 1.426 177.769 176.300 0.073 0.000 1.146 75 R CA 1.362 57.460 56.100 -0.004 0.000 0.962 75 R CB 0.211 30.522 30.300 0.017 0.000 0.863 75 R HN 0.397 nan 8.270 nan 0.000 0.442 76 E N 0.528 120.749 120.200 0.034 0.000 2.107 76 E HA -0.109 4.241 4.350 0.000 0.000 0.191 76 E C 1.821 178.527 176.600 0.177 0.000 0.982 76 E CA 0.742 57.225 56.400 0.138 0.000 0.809 76 E CB -0.057 29.686 29.700 0.071 0.000 0.756 76 E HN 0.159 nan 8.360 nan 0.000 0.459 77 K N 0.629 121.047 120.400 0.032 0.000 2.026 77 K HA -0.110 4.210 4.320 0.000 0.000 0.208 77 K C 2.042 178.770 176.600 0.213 0.000 1.048 77 K CA 1.106 57.427 56.287 0.056 0.000 0.929 77 K CB -0.594 31.853 32.500 -0.089 0.000 0.713 77 K HN 0.269 nan 8.250 nan 0.000 0.439 78 H N -0.584 118.586 119.070 0.166 0.000 2.387 78 H HA -0.105 4.451 4.556 0.000 0.000 0.299 78 H C 1.907 177.396 175.328 0.267 0.000 1.090 78 H CA 1.046 57.218 56.048 0.206 0.000 1.332 78 H CB -0.634 29.220 29.762 0.154 0.000 1.386 78 H HN 0.167 nan 8.280 nan 0.000 0.516 79 F N 1.152 121.251 119.950 0.249 0.000 2.186 79 F HA -0.157 4.370 4.527 0.000 0.000 0.299 79 F C 2.777 178.688 175.800 0.185 0.000 1.090 79 F CA 1.454 59.558 58.000 0.174 0.000 1.307 79 F CB -0.330 38.736 39.000 0.111 0.000 1.019 79 F HN 0.258 nan 8.300 nan 0.000 0.489 80 H N -1.269 117.758 119.070 -0.072 0.000 2.357 80 H HA -0.231 4.325 4.556 0.000 0.000 0.301 80 H C 2.167 177.469 175.328 -0.042 0.000 1.082 80 H CA 1.951 57.915 56.048 -0.141 0.000 1.342 80 H CB -0.841 28.940 29.762 0.032 0.000 1.389 80 H HN 0.403 nan 8.280 nan 0.000 0.511 81 Y N 1.622 121.845 120.300 -0.127 0.000 2.128 81 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 81 Y C 2.528 178.438 175.900 0.018 0.000 1.154 81 Y CA 1.781 59.838 58.100 -0.071 0.000 1.149 81 Y CB -0.739 37.761 38.460 0.067 0.000 0.976 81 Y HN 0.148 nan 8.280 nan 0.000 0.505 82 L N 0.239 121.427 121.223 -0.058 0.000 1.973 82 L HA -0.234 4.106 4.340 0.000 0.000 0.208 82 L C 2.552 179.220 176.870 -0.336 0.000 1.073 82 L CA 2.060 56.800 54.840 -0.167 0.000 0.746 82 L CB -0.833 41.198 42.059 -0.047 0.000 0.891 82 L HN 0.167 nan 8.230 nan 0.000 0.433 83 K N 0.404 120.509 120.400 -0.492 0.000 2.218 83 K HA -0.251 4.069 4.320 0.000 0.000 0.205 83 K C 2.054 178.437 176.600 -0.361 0.000 1.046 83 K CA 1.699 57.697 56.287 -0.481 0.000 0.933 83 K CB -0.376 31.652 32.500 -0.787 0.000 0.728 83 K HN 0.129 nan 8.250 nan 0.000 0.454 84 R N 0.016 120.285 120.500 -0.385 0.000 2.066 84 R HA 0.073 4.413 4.340 0.000 0.000 0.224 84 R C 2.514 178.643 176.300 -0.284 0.000 1.122 84 R CA 1.237 57.148 56.100 -0.315 0.000 0.974 84 R CB -0.662 29.403 30.300 -0.391 0.000 0.871 84 R HN 0.441 nan 8.270 nan 0.000 0.435 85 G N 0.968 109.577 108.800 -0.318 0.000 2.448 85 G HA2 -0.239 3.721 3.960 0.000 0.000 0.219 85 G HA3 -0.239 3.721 3.960 0.000 0.000 0.219 85 G C 1.210 175.785 174.900 -0.541 0.000 1.127 85 G CA 0.422 45.253 45.100 -0.448 0.000 0.766 85 G HN 0.279 nan 8.290 nan 0.000 0.552 86 L N -0.241 120.708 121.223 -0.458 0.000 2.362 86 L HA 0.159 4.499 4.340 0.000 0.000 0.219 86 L C 2.416 179.104 176.870 -0.303 0.000 1.134 86 L CA 1.238 55.855 54.840 -0.371 0.000 0.807 86 L CB -0.063 41.825 42.059 -0.285 0.000 0.927 86 L HN 0.014 nan 8.230 nan 0.000 0.447 87 R N -0.520 119.816 120.500 -0.273 0.000 2.164 87 R HA 0.290 4.630 4.340 0.000 0.000 0.198 87 R C 0.205 176.373 176.300 -0.220 0.000 1.028 87 R CA 0.620 56.587 56.100 -0.222 0.000 1.083 87 R CB -0.010 30.190 30.300 -0.166 0.000 1.026 87 R HN 0.624 nan 8.270 nan 0.000 0.514 88 Q N -0.277 119.393 119.800 -0.216 0.000 2.472 88 Q HA 0.605 4.945 4.340 0.000 0.000 0.281 88 Q C -1.565 174.316 176.000 -0.198 0.000 0.997 88 Q CA -0.702 54.991 55.803 -0.184 0.000 0.828 88 Q CB 1.820 30.487 28.738 -0.119 0.000 1.443 88 Q HN -0.044 nan 8.270 nan 0.000 0.390 89 L N 0.966 122.081 121.223 -0.181 0.000 2.376 89 L HA 0.658 4.998 4.340 0.000 0.000 0.258 89 L C 0.123 176.996 176.870 0.006 0.000 1.013 89 L CA -0.908 53.811 54.840 -0.202 0.000 0.822 89 L CB 2.497 44.232 42.059 -0.541 0.000 1.388 89 L HN 0.966 nan 8.230 nan 0.000 0.413 90 T N -3.635 111.017 114.554 0.162 0.000 2.726 90 T HA 0.064 4.414 4.350 0.000 0.000 0.294 90 T C 0.735 175.577 174.700 0.237 0.000 1.013 90 T CA -0.178 62.037 62.100 0.192 0.000 0.996 90 T CB 0.586 69.577 68.868 0.206 0.000 1.016 90 T HN 0.758 nan 8.240 nan 0.000 0.529 91 D N -0.316 120.175 120.400 0.152 0.000 2.392 91 D HA 0.011 4.651 4.640 0.000 0.000 0.228 91 D C 1.773 178.152 176.300 0.130 0.000 1.003 91 D CA 0.728 54.805 54.000 0.129 0.000 0.917 91 D CB -0.678 40.169 40.800 0.080 0.000 0.890 91 D HN 0.663 nan 8.370 nan 0.000 0.532 92 A N -0.360 122.552 122.820 0.152 0.000 2.066 92 A HA -0.077 4.243 4.320 0.000 0.000 0.218 92 A C 1.139 178.696 177.584 -0.044 0.000 1.157 92 A CA 0.398 52.450 52.037 0.026 0.000 0.670 92 A CB -0.764 18.213 19.000 -0.038 0.000 0.804 92 A HN 0.293 nan 8.150 nan 0.000 0.453 93 Y N 0.426 120.782 120.300 0.093 0.000 2.470 93 Y HA 0.125 4.675 4.550 0.000 0.000 0.284 93 Y C 1.797 177.755 175.900 0.097 0.000 1.188 93 Y CA 0.090 58.261 58.100 0.119 0.000 1.269 93 Y CB -0.197 38.352 38.460 0.147 0.000 1.094 93 Y HN 0.438 nan 8.280 nan 0.000 0.518 94 E N -0.262 120.044 120.200 0.178 0.000 2.171 94 E HA -0.252 4.098 4.350 0.000 0.000 0.197 94 E C 2.009 178.676 176.600 0.111 0.000 0.997 94 E CA 1.578 58.053 56.400 0.125 0.000 0.810 94 E CB -0.289 29.462 29.700 0.084 0.000 0.738 94 E HN 0.664 nan 8.360 nan 0.000 0.467 95 C N -0.504 118.856 119.300 0.099 0.000 2.466 95 C HA 0.061 4.521 4.460 0.000 0.000 0.283 95 C C 1.778 176.843 174.990 0.124 0.000 1.472 95 C CA -0.074 58.996 59.018 0.086 0.000 1.765 95 C CB -1.060 26.712 27.740 0.054 0.000 1.724 95 C HN 0.225 nan 8.230 nan 0.000 0.560 96 L N 0.533 121.864 121.223 0.181 0.000 3.014 96 L HA 0.229 4.569 4.340 0.000 0.000 0.263 96 L C 1.679 178.656 176.870 0.179 0.000 1.207 96 L CA 0.189 55.162 54.840 0.221 0.000 1.017 96 L CB -0.261 42.010 42.059 0.353 0.000 1.360 96 L HN 0.140 nan 8.230 nan 0.000 0.560 97 D N 1.395 121.877 120.400 0.137 0.000 2.263 97 D HA -0.138 4.502 4.640 0.000 0.000 0.208 97 D C 1.749 178.105 176.300 0.093 0.000 0.971 97 D CA 1.182 55.247 54.000 0.109 0.000 0.867 97 D CB 0.468 41.318 40.800 0.082 0.000 0.929 97 D HN 0.284 nan 8.370 nan 0.000 0.492 98 A N -0.998 121.872 122.820 0.084 0.000 2.500 98 A HA 0.362 4.682 4.320 0.000 0.000 0.267 98 A C 0.923 178.557 177.584 0.084 0.000 1.290 98 A CA -0.221 51.849 52.037 0.056 0.000 0.928 98 A CB 0.442 19.455 19.000 0.022 0.000 1.066 98 A HN 0.049 nan 8.150 nan 0.000 0.516 99 S N -0.637 115.145 115.700 0.136 0.000 2.902 99 S HA 0.178 4.648 4.470 0.000 0.000 0.250 99 S C 1.158 175.849 174.600 0.151 0.000 1.046 99 S CA -0.502 57.824 58.200 0.209 0.000 1.069 99 S CB 0.083 63.437 63.200 0.256 0.000 0.967 99 S HN 0.586 nan 8.310 nan 0.000 0.530 100 R N 1.845 122.420 120.500 0.125 0.000 2.092 100 R HA -0.027 4.313 4.340 0.000 0.000 0.231 100 R C -1.100 175.255 176.300 0.092 0.000 1.119 100 R CA 1.242 57.432 56.100 0.150 0.000 0.970 100 R CB -1.311 29.178 30.300 0.315 0.000 0.864 100 R HN 0.266 nan 8.270 nan 0.000 0.440 101 P HA -0.150 nan 4.420 nan 0.000 0.222 101 P C 0.333 177.466 177.300 -0.278 0.000 1.147 101 P CA 1.036 64.028 63.100 -0.179 0.000 0.790 101 P CB -0.038 31.456 31.700 -0.343 0.000 0.780 102 W N -0.877 120.221 121.300 -0.337 0.000 2.409 102 W HA -0.045 4.615 4.660 0.000 0.000 0.299 102 W C 2.058 177.985 176.519 -0.988 0.000 1.203 102 W CA 0.305 57.192 57.345 -0.764 0.000 1.298 102 W CB -0.780 28.038 29.460 -1.069 0.000 1.127 102 W HN -0.146 nan 8.180 nan 0.000 0.528 103 L N -0.839 120.189 121.223 -0.325 0.000 2.079 103 L HA -0.287 4.053 4.340 0.000 0.000 0.210 103 L C 2.333 179.126 176.870 -0.128 0.000 1.081 103 L CA 1.071 55.847 54.840 -0.107 0.000 0.752 103 L CB -0.873 41.154 42.059 -0.054 0.000 0.896 103 L HN 0.104 nan 8.230 nan 0.000 0.433 104 C N -1.474 117.754 119.300 -0.120 0.000 2.432 104 C HA -0.221 4.239 4.460 0.000 0.000 0.277 104 C C 2.717 177.675 174.990 -0.054 0.000 1.249 104 C CA 0.594 59.554 59.018 -0.097 0.000 1.725 104 C CB -0.829 26.881 27.740 -0.050 0.000 2.028 104 C HN 0.570 nan 8.230 nan 0.000 0.477 105 Y N 0.700 120.902 120.300 -0.162 0.000 2.145 105 Y HA -0.189 4.361 4.550 0.000 0.000 0.286 105 Y C 2.314 178.283 175.900 0.116 0.000 1.145 105 Y CA 1.474 59.521 58.100 -0.089 0.000 1.148 105 Y CB -0.701 37.655 38.460 -0.174 0.000 0.981 105 Y HN 0.369 nan 8.280 nan 0.000 0.507 106 W N 0.656 121.888 121.300 -0.113 0.000 2.318 106 W HA -0.243 4.417 4.660 0.000 0.000 0.313 106 W C 2.469 178.844 176.519 -0.239 0.000 1.221 106 W CA 1.609 58.819 57.345 -0.226 0.000 1.266 106 W CB -1.312 28.199 29.460 0.085 0.000 1.150 106 W HN 0.204 nan 8.180 nan 0.000 0.496 107 I N -0.423 120.158 120.570 0.019 0.000 2.193 107 I HA -0.292 3.878 4.170 0.000 0.000 0.240 107 I C 2.480 178.536 176.117 -0.102 0.000 1.084 107 I CA 1.090 62.322 61.300 -0.113 0.000 1.365 107 I CB -0.958 36.861 38.000 -0.301 0.000 1.064 107 I HN -0.195 nan 8.210 nan 0.000 0.410 108 L N 0.041 121.205 121.223 -0.097 0.000 2.127 108 L HA -0.277 4.063 4.340 0.000 0.000 0.211 108 L C 2.710 179.550 176.870 -0.049 0.000 1.089 108 L CA 1.441 56.244 54.840 -0.062 0.000 0.757 108 L CB -0.740 41.295 42.059 -0.041 0.000 0.899 108 L HN 0.378 nan 8.230 nan 0.000 0.434 109 H N -0.849 118.081 119.070 -0.234 0.000 2.403 109 H HA -0.057 4.499 4.556 0.000 0.000 0.298 109 H C 2.369 177.584 175.328 -0.188 0.000 1.059 109 H CA 1.491 57.380 56.048 -0.265 0.000 1.363 109 H CB 0.187 29.596 29.762 -0.588 0.000 1.410 109 H HN 0.095 nan 8.280 nan 0.000 0.528 110 S N 0.021 115.569 115.700 -0.254 0.000 2.368 110 S HA -0.078 4.392 4.470 0.000 0.000 0.224 110 S C 2.250 176.780 174.600 -0.116 0.000 1.029 110 S CA 1.162 59.231 58.200 -0.219 0.000 0.988 110 S CB -0.236 62.912 63.200 -0.086 0.000 0.838 110 S HN 0.372 nan 8.310 nan 0.000 0.462 111 L N 1.299 122.494 121.223 -0.046 0.000 2.083 111 L HA -0.129 4.211 4.340 0.000 0.000 0.209 111 L C 2.703 179.566 176.870 -0.011 0.000 1.083 111 L CA 1.401 56.264 54.840 0.039 0.000 0.752 111 L CB -0.537 41.563 42.059 0.069 0.000 0.899 111 L HN 0.434 nan 8.230 nan 0.000 0.433 112 E N 0.869 121.027 120.200 -0.070 0.000 2.072 112 E HA -0.212 4.138 4.350 0.000 0.000 0.191 112 E C 2.331 178.873 176.600 -0.097 0.000 0.985 112 E CA 1.013 57.373 56.400 -0.065 0.000 0.801 112 E CB -0.012 29.667 29.700 -0.034 0.000 0.750 112 E HN 0.482 nan 8.360 nan 0.000 0.452 113 L N 0.591 121.692 121.223 -0.204 0.000 2.093 113 L HA -0.113 4.227 4.340 0.000 0.000 0.208 113 L C 2.430 179.270 176.870 -0.049 0.000 1.085 113 L CA 0.636 55.385 54.840 -0.153 0.000 0.755 113 L CB -0.180 41.723 42.059 -0.259 0.000 0.904 113 L HN 0.237 nan 8.230 nan 0.000 0.435 114 L N -0.503 120.700 121.223 -0.033 0.000 2.622 114 L HA -0.100 4.240 4.340 0.000 0.000 0.233 114 L C 0.677 177.545 176.870 -0.003 0.000 1.156 114 L CA 0.251 55.101 54.840 0.017 0.000 0.866 114 L CB -0.348 41.757 42.059 0.077 0.000 0.980 114 L HN 0.333 nan 8.230 nan 0.000 0.448 115 D N 0.083 120.474 120.400 -0.015 0.000 3.076 115 D HA -0.164 4.476 4.640 0.000 0.000 0.218 115 D C 0.178 176.452 176.300 -0.044 0.000 1.156 115 D CA 0.736 54.722 54.000 -0.024 0.000 0.921 115 D CB -0.309 40.477 40.800 -0.022 0.000 1.113 115 D HN 0.288 nan 8.370 nan 0.000 0.418 116 E N 1.106 121.286 120.200 -0.033 0.000 2.289 116 E HA 0.335 4.685 4.350 0.000 0.000 0.278 116 E C -1.826 174.777 176.600 0.004 0.000 1.032 116 E CA -1.281 55.088 56.400 -0.051 0.000 0.854 116 E CB 0.821 30.543 29.700 0.036 0.000 1.046 116 E HN 0.335 nan 8.360 nan 0.000 0.409 117 P HA 0.294 nan 4.420 nan 0.000 0.276 117 P C -0.254 177.064 177.300 0.029 0.000 1.244 117 P CA -0.364 62.737 63.100 0.002 0.000 0.801 117 P CB 0.919 32.609 31.700 -0.015 0.000 1.006 118 I N 2.290 122.865 120.570 0.008 0.000 2.328 118 I HA 0.276 4.446 4.170 0.000 0.000 0.287 118 I C -2.117 173.996 176.117 -0.008 0.000 1.012 118 I CA -2.468 58.833 61.300 0.002 0.000 1.195 118 I CB 0.763 38.751 38.000 -0.020 0.000 1.350 118 I HN 0.098 nan 8.210 nan 0.000 0.464 119 P HA 0.045 nan 4.420 nan 0.000 0.266 119 P C 0.381 177.669 177.300 -0.020 0.000 1.195 119 P CA -0.118 62.978 63.100 -0.007 0.000 0.768 119 P CB 0.545 32.245 31.700 0.000 0.000 0.838 120 Q N 1.400 121.186 119.800 -0.023 0.000 2.308 120 Q HA -0.193 4.147 4.340 0.000 0.000 0.209 120 Q C 1.577 177.560 176.000 -0.030 0.000 0.985 120 Q CA 1.004 56.789 55.803 -0.031 0.000 0.881 120 Q CB -0.404 28.317 28.738 -0.029 0.000 0.917 120 Q HN 0.454 nan 8.270 nan 0.000 0.443 121 I N -0.433 120.123 120.570 -0.024 0.000 2.333 121 I HA -0.170 4.000 4.170 0.000 0.000 0.246 121 I C 1.878 177.977 176.117 -0.029 0.000 1.106 121 I CA 0.898 62.184 61.300 -0.023 0.000 1.411 121 I CB -0.017 37.972 38.000 -0.019 0.000 1.082 121 I HN -0.100 nan 8.210 nan 0.000 0.420 122 V N 1.317 121.212 119.914 -0.032 0.000 2.307 122 V HA -0.221 3.899 4.120 0.000 0.000 0.245 122 V C 2.789 178.857 176.094 -0.044 0.000 1.045 122 V CA 1.672 63.947 62.300 -0.043 0.000 1.024 122 V CB -1.651 30.146 31.823 -0.043 0.000 0.651 122 V HN 0.524 nan 8.190 nan 0.000 0.449 123 A N -0.326 122.469 122.820 -0.043 0.000 1.873 123 A HA -0.325 3.995 4.320 0.000 0.000 0.218 123 A C 2.485 180.042 177.584 -0.046 0.000 1.193 123 A CA 2.868 54.874 52.037 -0.051 0.000 0.629 123 A CB -1.216 17.748 19.000 -0.060 0.000 0.826 123 A HN 0.467 nan 8.150 nan 0.000 0.447 124 T N -0.855 113.675 114.554 -0.039 0.000 2.833 124 T HA -0.146 4.204 4.350 0.000 0.000 0.269 124 T C 1.505 176.197 174.700 -0.012 0.000 1.054 124 T CA 1.836 63.919 62.100 -0.029 0.000 1.135 124 T CB -0.595 68.258 68.868 -0.025 0.000 0.869 124 T HN 0.481 nan 8.240 nan 0.000 0.466 125 D N 0.466 120.857 120.400 -0.015 0.000 2.117 125 D HA -0.036 4.604 4.640 0.000 0.000 0.198 125 D C 2.247 178.563 176.300 0.027 0.000 0.982 125 D CA 0.824 54.822 54.000 -0.003 0.000 0.828 125 D CB -0.404 40.377 40.800 -0.031 0.000 0.967 125 D HN 0.323 nan 8.370 nan 0.000 0.464 126 V N 0.836 120.754 119.914 0.007 0.000 2.343 126 V HA -0.248 3.872 4.120 0.000 0.000 0.247 126 V C 2.721 178.855 176.094 0.066 0.000 1.051 126 V CA 1.148 63.472 62.300 0.040 0.000 1.036 126 V CB -0.542 31.272 31.823 -0.015 0.000 0.654 126 V HN 0.272 nan 8.190 nan 0.000 0.451 127 C N -0.363 118.949 119.300 0.019 0.000 2.432 127 C HA -0.200 4.260 4.460 0.000 0.000 0.277 127 C C 2.875 177.890 174.990 0.042 0.000 1.249 127 C CA 1.118 60.142 59.018 0.011 0.000 1.725 127 C CB -1.074 26.657 27.740 -0.015 0.000 2.028 127 C HN 0.604 nan 8.230 nan 0.000 0.477 128 Q N -0.732 119.101 119.800 0.054 0.000 2.124 128 Q HA -0.181 4.159 4.340 0.000 0.000 0.202 128 Q C 1.986 178.047 176.000 0.102 0.000 0.977 128 Q CA 1.533 57.374 55.803 0.063 0.000 0.850 128 Q CB -0.314 28.457 28.738 0.056 0.000 0.901 128 Q HN 0.764 nan 8.270 nan 0.000 0.429 129 F N 1.133 121.072 119.950 -0.018 0.000 2.128 129 F HA -0.108 4.419 4.527 0.000 0.000 0.295 129 F C 1.674 177.479 175.800 0.008 0.000 1.100 129 F CA 1.130 59.120 58.000 -0.017 0.000 1.260 129 F CB -0.240 38.734 39.000 -0.043 0.000 1.009 129 F HN -0.062 nan 8.300 nan 0.000 0.476 130 L N 0.176 121.324 121.223 -0.125 0.000 2.187 130 L HA -0.214 4.126 4.340 0.000 0.000 0.213 130 L C 2.308 179.198 176.870 0.035 0.000 1.100 130 L CA 1.534 56.281 54.840 -0.154 0.000 0.765 130 L CB -0.813 41.183 42.059 -0.105 0.000 0.904 130 L HN 0.243 nan 8.230 nan 0.000 0.437 131 E N 0.205 120.416 120.200 0.019 0.000 2.110 131 E HA -0.194 4.156 4.350 0.000 0.000 0.193 131 E C 2.308 178.867 176.600 -0.068 0.000 0.988 131 E CA 0.962 57.368 56.400 0.010 0.000 0.804 131 E CB -0.079 29.626 29.700 0.008 0.000 0.745 131 E HN 0.518 nan 8.360 nan 0.000 0.458 132 L N 0.098 121.250 121.223 -0.118 0.000 2.217 132 L HA -0.135 4.205 4.340 0.000 0.000 0.211 132 L C 2.296 179.055 176.870 -0.187 0.000 1.107 132 L CA 0.464 55.222 54.840 -0.136 0.000 0.783 132 L CB -0.163 41.827 42.059 -0.115 0.000 0.919 132 L HN 0.282 nan 8.230 nan 0.000 0.442 133 C N -1.075 118.072 119.300 -0.255 0.000 2.495 133 C HA -0.047 4.413 4.460 0.000 0.000 0.275 133 C C 1.558 176.494 174.990 -0.090 0.000 1.392 133 C CA -0.467 58.443 59.018 -0.181 0.000 1.766 133 C CB -0.784 26.817 27.740 -0.232 0.000 1.933 133 C HN 0.412 nan 8.230 nan 0.000 0.519 134 Q N 1.836 121.533 119.800 -0.170 0.000 2.289 134 Q HA 0.133 4.473 4.340 0.000 0.000 0.273 134 Q C 0.243 176.019 176.000 -0.373 0.000 1.029 134 Q CA 0.188 55.643 55.803 -0.578 0.000 0.896 134 Q CB 0.544 28.830 28.738 -0.753 0.000 1.182 134 Q HN 0.469 nan 8.270 nan 0.000 0.385 135 S N 4.552 120.016 115.700 -0.393 0.000 2.580 135 S HA 0.270 4.740 4.470 0.000 0.000 0.274 135 S C -1.542 172.917 174.600 -0.236 0.000 1.329 135 S CA -1.465 56.582 58.200 -0.255 0.000 1.036 135 S CB 0.775 63.822 63.200 -0.255 0.000 0.919 135 S HN 0.675 nan 8.310 nan 0.000 0.515 136 P HA -0.018 nan 4.420 nan 0.000 0.225 136 P C -0.098 177.137 177.300 -0.108 0.000 1.148 136 P CA 0.884 63.915 63.100 -0.116 0.000 0.779 136 P CB 0.049 31.703 31.700 -0.077 0.000 0.780 137 D N -0.080 120.245 120.400 -0.126 0.000 2.388 137 D HA 0.293 4.933 4.640 0.000 0.000 0.221 137 D C 1.099 177.338 176.300 -0.103 0.000 1.133 137 D CA 0.386 54.334 54.000 -0.086 0.000 0.831 137 D CB 0.242 41.006 40.800 -0.059 0.000 0.962 137 D HN 0.150 nan 8.370 nan 0.000 0.502 138 G N 0.004 108.686 108.800 -0.197 0.000 2.705 138 G HA2 0.354 4.314 3.960 0.000 0.000 0.686 138 G HA3 0.354 4.314 3.960 0.000 0.000 0.686 138 G C 0.294 174.865 174.900 -0.548 0.000 1.285 138 G CA -0.411 44.551 45.100 -0.230 0.000 0.800 138 G HN 0.738 nan 8.290 nan 0.000 0.611 139 G N -0.851 107.662 108.800 -0.479 0.000 2.814 139 G HA2 0.335 4.295 3.960 0.000 0.000 0.677 139 G HA3 0.335 4.295 3.960 0.000 0.000 0.677 139 G C -0.428 174.138 174.900 -0.557 0.000 1.429 139 G CA 0.166 44.971 45.100 -0.493 0.000 0.868 139 G HN 1.774 nan 8.290 nan 0.000 0.553 140 F N 0.358 120.173 119.950 -0.224 0.000 2.522 140 F HA 0.709 5.236 4.527 0.000 0.000 0.324 140 F C 1.117 176.840 175.800 -0.128 0.000 1.077 140 F CA 0.223 58.115 58.000 -0.180 0.000 0.944 140 F CB 2.155 41.047 39.000 -0.181 0.000 1.175 140 F HN 0.800 nan 8.300 nan 0.000 0.468 141 G N -0.109 108.724 108.800 0.056 0.000 2.511 141 G HA2 0.438 4.398 3.960 0.000 0.000 0.316 141 G HA3 0.438 4.398 3.960 0.000 0.000 0.316 141 G C 0.760 175.664 174.900 0.007 0.000 1.210 141 G CA -0.487 44.636 45.100 0.038 0.000 0.969 141 G HN 0.918 nan 8.290 nan 0.000 0.492 142 G N -1.611 107.189 108.800 -0.001 0.000 2.848 142 G HA2 0.462 4.422 3.960 0.000 0.000 0.208 142 G HA3 0.462 4.422 3.960 0.000 0.000 0.208 142 G C 0.651 175.559 174.900 0.014 0.000 1.152 142 G CA 0.844 45.943 45.100 -0.003 0.000 0.789 142 G HN 1.234 nan 8.290 nan 0.000 0.531 143 G N -1.255 107.531 108.800 -0.023 0.000 2.356 143 G HA2 0.462 4.422 3.960 0.000 0.000 0.294 143 G HA3 0.462 4.422 3.960 0.000 0.000 0.294 143 G C -3.447 171.411 174.900 -0.070 0.000 1.423 143 G CA -0.988 44.109 45.100 -0.005 0.000 0.806 143 G HN -0.115 nan 8.290 nan 0.000 0.527 144 P HA 0.310 nan 4.420 nan 0.000 0.261 144 P C 0.982 178.263 177.300 -0.031 0.000 1.203 144 P CA 2.002 65.065 63.100 -0.061 0.000 0.767 144 P CB 0.742 32.452 31.700 0.016 0.000 0.785 145 G N 2.097 110.873 108.800 -0.040 0.000 2.157 145 G HA2 -0.240 3.720 3.960 0.000 0.000 0.248 145 G HA3 -0.240 3.720 3.960 0.000 0.000 0.248 145 G C 0.051 174.935 174.900 -0.028 0.000 0.979 145 G CA -0.405 44.684 45.100 -0.019 0.000 0.650 145 G HN 0.536 nan 8.290 nan 0.000 0.529 146 Q N -0.447 119.330 119.800 -0.040 0.000 2.259 146 Q HA 0.513 4.853 4.340 0.000 0.000 0.246 146 Q C 0.127 176.165 176.000 0.062 0.000 0.920 146 Q CA -0.711 55.048 55.803 -0.073 0.000 0.895 146 Q CB 0.993 29.696 28.738 -0.059 0.000 1.220 146 Q HN 0.505 nan 8.270 nan 0.000 0.439 147 Y N 2.117 122.409 120.300 -0.012 0.000 2.578 147 Y HA 0.028 4.578 4.550 0.000 0.000 0.339 147 Y C -1.558 174.341 175.900 -0.002 0.000 1.231 147 Y CA -1.877 56.219 58.100 -0.006 0.000 1.461 147 Y CB 0.019 38.498 38.460 0.030 0.000 1.323 147 Y HN 0.407 nan 8.280 nan 0.000 0.590 148 P HA -0.001 nan 4.420 nan 0.000 0.271 148 P C -1.002 176.444 177.300 0.244 0.000 1.218 148 P CA 0.507 63.599 63.100 -0.012 0.000 0.780 148 P CB 1.222 32.634 31.700 -0.480 0.000 0.901 149 H N 1.993 121.166 119.070 0.171 0.000 2.961 149 H HA 0.236 4.792 4.556 0.000 0.000 0.371 149 H C 0.546 176.058 175.328 0.306 0.000 1.190 149 H CA -0.640 55.584 56.048 0.292 0.000 1.138 149 H CB 1.699 31.559 29.762 0.163 0.000 1.816 149 H HN 0.213 nan 8.280 nan 0.000 0.551 150 L N 2.038 123.488 121.223 0.379 0.000 2.156 150 L HA -0.064 4.276 4.340 0.000 0.000 0.208 150 L C 2.470 179.570 176.870 0.385 0.000 1.095 150 L CA 1.313 56.362 54.840 0.349 0.000 0.770 150 L CB -0.443 41.716 42.059 0.166 0.000 0.914 150 L HN 0.676 nan 8.230 nan 0.000 0.439 151 A N 1.142 124.328 122.820 0.610 0.000 1.845 151 A HA -0.109 4.211 4.320 0.000 0.000 0.215 151 A C -0.145 177.442 177.584 0.005 0.000 1.195 151 A CA 1.601 53.917 52.037 0.465 0.000 0.616 151 A CB -1.870 17.536 19.000 0.677 0.000 0.832 151 A HN 0.276 nan 8.150 nan 0.000 0.443 152 P HA -0.085 nan 4.420 nan 0.000 0.222 152 P C 1.221 178.356 177.300 -0.275 0.000 1.147 152 P CA 1.564 64.453 63.100 -0.352 0.000 0.790 152 P CB -0.341 31.275 31.700 -0.140 0.000 0.780 153 T N -0.709 113.840 114.554 -0.008 0.000 2.777 153 T HA -0.186 4.164 4.350 0.000 0.000 0.266 153 T C 1.710 176.333 174.700 -0.129 0.000 1.040 153 T CA 1.239 63.386 62.100 0.079 0.000 1.141 153 T CB -1.068 67.953 68.868 0.255 0.000 0.868 153 T HN 0.102 nan 8.240 nan 0.000 0.444 154 Y N 2.119 122.274 120.300 -0.242 0.000 2.145 154 Y HA -0.012 4.538 4.550 0.000 0.000 0.286 154 Y C 2.477 178.043 175.900 -0.556 0.000 1.145 154 Y CA 0.999 58.905 58.100 -0.323 0.000 1.148 154 Y CB -0.701 37.631 38.460 -0.214 0.000 0.981 154 Y HN 0.159 nan 8.280 nan 0.000 0.507 155 A N 0.769 123.052 122.820 -0.895 0.000 1.898 155 A HA -0.069 4.251 4.320 0.000 0.000 0.216 155 A C 2.426 179.545 177.584 -0.774 0.000 1.181 155 A CA 1.830 53.194 52.037 -1.122 0.000 0.620 155 A CB -1.507 16.610 19.000 -1.471 0.000 0.819 155 A HN 0.646 nan 8.150 nan 0.000 0.442 156 A N -0.554 121.805 122.820 -0.768 0.000 1.877 156 A HA -0.005 4.315 4.320 0.000 0.000 0.216 156 A C 2.224 179.359 177.584 -0.749 0.000 1.186 156 A CA 1.807 53.314 52.037 -0.883 0.000 0.620 156 A CB -0.955 17.069 19.000 -1.627 0.000 0.822 156 A HN 0.390 nan 8.150 nan 0.000 0.443 157 V N 0.742 120.258 119.914 -0.662 0.000 2.343 157 V HA -0.232 3.888 4.120 0.000 0.000 0.247 157 V C 2.363 178.250 176.094 -0.345 0.000 1.051 157 V CA 2.177 64.239 62.300 -0.396 0.000 1.036 157 V CB -1.013 30.646 31.823 -0.273 0.000 0.654 157 V HN 0.544 nan 8.190 nan 0.000 0.451 158 N N 0.380 118.775 118.700 -0.508 0.000 2.120 158 N HA -0.099 4.641 4.740 0.000 0.000 0.188 158 N C 1.877 177.278 175.510 -0.181 0.000 1.024 158 N CA 1.639 54.429 53.050 -0.434 0.000 0.852 158 N CB -0.524 37.437 38.487 -0.878 0.000 1.003 158 N HN 0.455 nan 8.380 nan 0.000 0.424 159 A N 1.007 123.715 122.820 -0.187 0.000 1.865 159 A HA -0.104 4.216 4.320 0.000 0.000 0.217 159 A C 2.311 179.837 177.584 -0.097 0.000 1.191 159 A CA 1.144 53.137 52.037 -0.074 0.000 0.623 159 A CB -0.952 17.973 19.000 -0.126 0.000 0.826 159 A HN 0.289 nan 8.150 nan 0.000 0.444 160 L N -0.857 120.278 121.223 -0.147 0.000 2.127 160 L HA -0.258 4.082 4.340 0.000 0.000 0.211 160 L C 2.508 179.332 176.870 -0.076 0.000 1.089 160 L CA 1.128 55.903 54.840 -0.108 0.000 0.757 160 L CB -0.620 41.395 42.059 -0.073 0.000 0.899 160 L HN 0.510 nan 8.230 nan 0.000 0.434 161 C N -0.625 118.666 119.300 -0.015 0.000 2.495 161 C HA 0.021 4.481 4.460 0.000 0.000 0.275 161 C C 2.651 177.651 174.990 0.018 0.000 1.392 161 C CA -0.059 59.002 59.018 0.072 0.000 1.766 161 C CB -0.443 27.336 27.740 0.065 0.000 1.933 161 C HN 0.431 nan 8.230 nan 0.000 0.519 162 I N 0.736 121.306 120.570 -0.001 0.000 2.353 162 I HA -0.149 4.021 4.170 0.000 0.000 0.248 162 I C 2.226 178.324 176.117 -0.032 0.000 1.119 162 I CA 1.640 62.951 61.300 0.019 0.000 1.417 162 I CB -0.253 37.779 38.000 0.054 0.000 1.078 162 I HN 0.280 nan 8.210 nan 0.000 0.421 163 I N 0.594 121.116 120.570 -0.080 0.000 2.252 163 I HA -0.147 4.023 4.170 0.000 0.000 0.245 163 I C 1.871 177.867 176.117 -0.202 0.000 1.102 163 I CA 1.133 62.358 61.300 -0.125 0.000 1.385 163 I CB -0.768 37.149 38.000 -0.139 0.000 1.064 163 I HN 0.433 nan 8.210 nan 0.000 0.414 164 G N 1.906 110.520 108.800 -0.309 0.000 2.269 164 G HA2 -0.311 3.649 3.960 0.000 0.000 0.277 164 G HA3 -0.311 3.649 3.960 0.000 0.000 0.277 164 G C 0.489 174.952 174.900 -0.730 0.000 1.008 164 G CA 0.754 45.545 45.100 -0.515 0.000 0.774 164 G HN 0.528 nan 8.290 nan 0.000 0.511 165 T N -3.398 110.761 114.554 -0.658 0.000 2.881 165 T HA 0.605 4.955 4.350 0.000 0.000 0.278 165 T C 1.297 175.622 174.700 -0.625 0.000 0.982 165 T CA 0.185 62.002 62.100 -0.473 0.000 0.989 165 T CB 1.431 70.141 68.868 -0.264 0.000 1.058 165 T HN 0.028 nan 8.240 nan 0.000 0.529 166 E N 0.331 120.350 120.200 -0.301 0.000 2.150 166 E HA -0.139 4.211 4.350 0.000 0.000 0.193 166 E C 1.845 178.364 176.600 -0.135 0.000 0.985 166 E CA 1.093 57.391 56.400 -0.170 0.000 0.814 166 E CB -0.235 29.440 29.700 -0.042 0.000 0.752 166 E HN 0.941 nan 8.360 nan 0.000 0.466 167 E N 1.021 121.137 120.200 -0.141 0.000 2.077 167 E HA -0.169 4.181 4.350 0.000 0.000 0.193 167 E C 2.000 178.545 176.600 -0.091 0.000 0.989 167 E CA 1.098 57.447 56.400 -0.086 0.000 0.800 167 E CB 0.008 29.660 29.700 -0.080 0.000 0.746 167 E HN 0.160 nan 8.360 nan 0.000 0.452 168 A N 0.479 123.180 122.820 -0.198 0.000 1.858 168 A HA -0.172 4.148 4.320 0.000 0.000 0.216 168 A C 2.024 179.578 177.584 -0.050 0.000 1.190 168 A CA 1.525 53.454 52.037 -0.179 0.000 0.617 168 A CB -1.215 17.589 19.000 -0.327 0.000 0.827 168 A HN 0.504 nan 8.150 nan 0.000 0.443 169 Y N 0.385 120.640 120.300 -0.076 0.000 2.151 169 Y HA -0.248 4.302 4.550 0.000 0.000 0.284 169 Y C 2.332 178.308 175.900 0.127 0.000 1.166 169 Y CA 0.967 59.054 58.100 -0.021 0.000 1.163 169 Y CB -0.272 37.832 38.460 -0.594 0.000 0.974 169 Y HN 0.315 nan 8.280 nan 0.000 0.511 170 N N -0.168 118.646 118.700 0.190 0.000 2.520 170 N HA -0.110 4.630 4.740 0.000 0.000 0.185 170 N C 1.731 177.331 175.510 0.149 0.000 1.068 170 N CA 0.643 53.795 53.050 0.170 0.000 0.911 170 N CB -0.335 38.212 38.487 0.101 0.000 0.961 170 N HN 0.184 nan 8.380 nan 0.000 0.446 171 V N 1.462 121.462 119.914 0.144 0.000 2.343 171 V HA -0.119 4.001 4.120 0.000 0.000 0.247 171 V C 1.113 177.307 176.094 0.166 0.000 1.051 171 V CA 0.807 63.188 62.300 0.134 0.000 1.036 171 V CB -0.282 31.626 31.823 0.141 0.000 0.654 171 V HN 0.199 nan 8.190 nan 0.000 0.451 172 I N 2.378 123.094 120.570 0.244 0.000 2.578 172 I HA -0.000 4.170 4.170 0.000 0.000 0.286 172 I C 0.595 176.784 176.117 0.119 0.000 1.126 172 I CA 0.233 61.664 61.300 0.218 0.000 1.380 172 I CB -0.262 37.879 38.000 0.235 0.000 1.408 172 I HN 0.174 nan 8.210 nan 0.000 0.532 173 N N 7.130 125.839 118.700 0.014 0.000 2.508 173 N HA 0.091 4.831 4.740 0.000 0.000 0.253 173 N C 0.990 176.509 175.510 0.014 0.000 1.145 173 N CA 0.048 53.101 53.050 0.006 0.000 0.973 173 N CB 0.422 38.878 38.487 -0.053 0.000 1.305 173 N HN 0.442 nan 8.380 nan 0.000 0.506 174 R N 1.908 122.434 120.500 0.043 0.000 2.120 174 R HA -0.121 4.219 4.340 0.000 0.000 0.234 174 R C 0.859 177.177 176.300 0.030 0.000 1.123 174 R CA 1.408 57.518 56.100 0.017 0.000 0.975 174 R CB 0.222 30.532 30.300 0.016 0.000 0.866 174 R HN 0.492 nan 8.270 nan 0.000 0.446 175 E N 0.433 120.668 120.200 0.058 0.000 2.072 175 E HA -0.090 4.260 4.350 0.000 0.000 0.190 175 E C 1.693 178.416 176.600 0.205 0.000 0.982 175 E CA 0.877 57.348 56.400 0.118 0.000 0.803 175 E CB 0.100 29.878 29.700 0.131 0.000 0.755 175 E HN 0.008 nan 8.360 nan 0.000 0.453 176 K N 0.316 120.787 120.400 0.118 0.000 2.155 176 K HA -0.018 4.303 4.320 0.000 0.000 0.203 176 K C 2.027 178.705 176.600 0.129 0.000 1.052 176 K CA 0.370 56.719 56.287 0.104 0.000 0.948 176 K CB -0.339 32.164 32.500 0.006 0.000 0.728 176 K HN 0.137 nan 8.250 nan 0.000 0.448 177 L N 1.052 122.330 121.223 0.092 0.000 2.046 177 L HA -0.117 4.223 4.340 0.000 0.000 0.208 177 L C 2.067 179.047 176.870 0.183 0.000 1.077 177 L CA 1.310 56.222 54.840 0.120 0.000 0.747 177 L CB -0.673 41.419 42.059 0.054 0.000 0.896 177 L HN 0.040 nan 8.230 nan 0.000 0.432 178 L N -0.493 120.828 121.223 0.163 0.000 2.046 178 L HA -0.226 4.114 4.340 0.000 0.000 0.208 178 L C 2.521 179.649 176.870 0.431 0.000 1.077 178 L CA 1.817 56.766 54.840 0.180 0.000 0.747 178 L CB -0.861 41.231 42.059 0.054 0.000 0.896 178 L HN 0.452 nan 8.230 nan 0.000 0.432 179 Q N -1.960 118.184 119.800 0.572 0.000 2.061 179 Q HA -0.286 4.054 4.340 0.000 0.000 0.204 179 Q C 2.205 178.381 176.000 0.293 0.000 0.984 179 Q CA 2.188 58.250 55.803 0.430 0.000 0.846 179 Q CB -0.422 28.436 28.738 0.199 0.000 0.902 179 Q HN 0.600 nan 8.270 nan 0.000 0.421 180 Y N 1.194 121.569 120.300 0.126 0.000 2.081 180 Y HA -0.275 4.275 4.550 0.000 0.000 0.280 180 Y C 1.845 177.802 175.900 0.094 0.000 1.163 180 Y CA 1.613 59.757 58.100 0.074 0.000 1.135 180 Y CB -0.478 38.005 38.460 0.038 0.000 0.970 180 Y HN 0.065 nan 8.280 nan 0.000 0.498 181 L N -1.461 119.756 121.223 -0.009 0.000 2.042 181 L HA -0.312 4.028 4.340 0.000 0.000 0.210 181 L C 2.291 179.141 176.870 -0.034 0.000 1.076 181 L CA 1.826 56.617 54.840 -0.082 0.000 0.749 181 L CB -0.962 41.041 42.059 -0.094 0.000 0.893 181 L HN 0.270 nan 8.230 nan 0.000 0.432 182 Y N 0.094 120.395 120.300 0.002 0.000 2.293 182 Y HA -0.244 4.306 4.550 0.000 0.000 0.291 182 Y C 3.005 178.829 175.900 -0.126 0.000 1.137 182 Y CA 1.264 59.331 58.100 -0.054 0.000 1.202 182 Y CB -0.085 38.382 38.460 0.012 0.000 0.990 182 Y HN 0.299 nan 8.280 nan 0.000 0.537 183 S N -0.474 115.239 115.700 0.021 0.000 2.515 183 S HA -0.070 4.400 4.470 0.000 0.000 0.231 183 S C 1.337 175.850 174.600 -0.146 0.000 0.987 183 S CA 0.832 58.992 58.200 -0.067 0.000 0.936 183 S CB -0.519 62.652 63.200 -0.049 0.000 0.766 183 S HN 0.504 nan 8.310 nan 0.000 0.528 184 L N -0.619 120.494 121.223 -0.183 0.000 2.609 184 L HA 0.398 4.738 4.340 0.000 0.000 0.230 184 L C 0.761 177.481 176.870 -0.249 0.000 1.087 184 L CA -0.395 54.338 54.840 -0.179 0.000 0.874 184 L CB -0.150 41.813 42.059 -0.160 0.000 1.114 184 L HN 0.066 nan 8.230 nan 0.000 0.488 185 K N 1.933 122.101 120.400 -0.387 0.000 2.489 185 K HA 0.054 4.374 4.320 0.000 0.000 0.278 185 K C -0.233 176.065 176.600 -0.504 0.000 1.000 185 K CA 0.615 56.420 56.287 -0.804 0.000 1.012 185 K CB 0.413 32.513 32.500 -0.667 0.000 0.903 185 K HN -0.064 nan 8.250 nan 0.000 0.485 186 Q N 4.421 123.887 119.800 -0.557 0.000 2.297 186 Q HA 0.299 4.639 4.340 0.000 0.000 0.268 186 Q C -1.842 173.986 176.000 -0.286 0.000 1.045 186 Q CA -2.184 53.407 55.803 -0.354 0.000 0.861 186 Q CB 1.001 29.530 28.738 -0.349 0.000 1.344 186 Q HN 0.412 nan 8.270 nan 0.000 0.452 187 P HA -0.162 nan 4.420 nan 0.000 0.216 187 P C 0.500 177.743 177.300 -0.095 0.000 1.150 187 P CA 1.402 64.430 63.100 -0.121 0.000 0.837 187 P CB 0.256 31.905 31.700 -0.086 0.000 0.786 188 D N -1.942 118.398 120.400 -0.099 0.000 2.363 188 D HA 0.038 4.678 4.640 0.000 0.000 0.226 188 D C 1.473 177.764 176.300 -0.016 0.000 1.020 188 D CA 0.963 54.953 54.000 -0.017 0.000 0.892 188 D CB -0.760 40.075 40.800 0.057 0.000 0.900 188 D HN 0.268 nan 8.370 nan 0.000 0.531 189 G N -0.238 108.466 108.800 -0.160 0.000 2.238 189 G HA2 -0.255 3.705 3.960 0.000 0.000 0.217 189 G HA3 -0.255 3.705 3.960 0.000 0.000 0.217 189 G C 0.526 175.238 174.900 -0.314 0.000 0.996 189 G CA 0.286 45.306 45.100 -0.133 0.000 0.632 189 G HN 0.771 nan 8.290 nan 0.000 0.503 190 S N -0.225 115.062 115.700 -0.688 0.000 2.640 190 S HA 0.810 5.280 4.470 0.000 0.000 0.262 190 S C -0.286 173.957 174.600 -0.593 0.000 1.232 190 S CA -0.234 57.407 58.200 -0.930 0.000 0.988 190 S CB 1.281 63.429 63.200 -1.752 0.000 1.034 190 S HN 0.592 nan 8.310 nan 0.000 0.569 191 F N -0.737 118.929 119.950 -0.474 0.000 2.588 191 F HA 0.537 5.064 4.527 0.000 0.000 0.310 191 F C -0.175 175.456 175.800 -0.281 0.000 1.082 191 F CA -1.004 56.815 58.000 -0.300 0.000 0.929 191 F CB 1.521 40.402 39.000 -0.197 0.000 1.254 191 F HN 0.441 nan 8.300 nan 0.000 0.455 192 L N 3.109 124.291 121.223 -0.068 0.000 2.439 192 L HA 0.233 4.573 4.340 0.000 0.000 0.261 192 L C 1.228 178.041 176.870 -0.095 0.000 1.153 192 L CA -0.738 54.026 54.840 -0.126 0.000 0.808 192 L CB 0.599 42.547 42.059 -0.185 0.000 1.126 192 L HN 0.662 nan 8.230 nan 0.000 0.460 193 M N 0.163 119.686 119.600 -0.129 0.000 2.254 193 M HA -0.001 4.479 4.480 0.000 0.000 0.265 193 M C 0.355 176.516 176.300 -0.231 0.000 1.066 193 M CA 1.259 56.472 55.300 -0.146 0.000 1.123 193 M CB -0.959 31.590 32.600 -0.085 0.000 1.388 193 M HN 0.784 nan 8.290 nan 0.000 0.425 194 H N -4.836 114.100 119.070 -0.224 0.000 2.967 194 H HA 0.501 5.057 4.556 0.000 0.000 0.318 194 H C -0.982 174.333 175.328 -0.020 0.000 1.375 194 H CA -1.198 54.803 56.048 -0.079 0.000 1.132 194 H CB 0.585 30.317 29.762 -0.049 0.000 1.848 194 H HN -0.248 nan 8.280 nan 0.000 0.524 195 V N 1.565 121.528 119.914 0.082 0.000 2.599 195 V HA 0.294 4.414 4.120 0.000 0.000 0.300 195 V C 1.511 177.586 176.094 -0.031 0.000 1.034 195 V CA 1.651 63.948 62.300 -0.004 0.000 1.115 195 V CB 0.304 32.160 31.823 0.056 0.000 0.934 195 V HN 1.386 nan 8.190 nan 0.000 0.485 196 G N 3.534 112.267 108.800 -0.111 0.000 2.153 196 G HA2 -0.138 3.822 3.960 0.000 0.000 0.252 196 G HA3 -0.138 3.822 3.960 0.000 0.000 0.252 196 G C 0.416 175.206 174.900 -0.184 0.000 0.994 196 G CA 0.174 45.230 45.100 -0.074 0.000 0.698 196 G HN 1.346 nan 8.290 nan 0.000 0.521 197 G N -0.862 107.634 108.800 -0.505 0.000 2.887 197 G HA2 0.733 4.693 3.960 0.000 0.000 0.277 197 G HA3 0.733 4.693 3.960 0.000 0.000 0.277 197 G C 0.101 174.833 174.900 -0.279 0.000 1.346 197 G CA 0.173 44.880 45.100 -0.655 0.000 1.058 197 G HN 0.629 nan 8.290 nan 0.000 0.535 198 E N -0.828 119.285 120.200 -0.145 0.000 2.345 198 E HA 0.419 4.769 4.350 0.000 0.000 0.259 198 E C -0.986 175.585 176.600 -0.047 0.000 1.117 198 E CA -0.410 55.965 56.400 -0.041 0.000 0.913 198 E CB 1.509 31.239 29.700 0.051 0.000 1.057 198 E HN 0.115 nan 8.360 nan 0.000 0.432 199 V N 1.725 121.626 119.914 -0.021 0.000 2.604 199 V HA 0.425 4.545 4.120 0.000 0.000 0.305 199 V C -0.731 175.397 176.094 0.056 0.000 1.043 199 V CA -0.357 61.920 62.300 -0.037 0.000 0.888 199 V CB 1.405 33.163 31.823 -0.110 0.000 0.995 199 V HN 0.959 nan 8.190 nan 0.000 0.429 200 D N 2.156 122.613 120.400 0.094 0.000 2.725 200 D HA 0.235 4.875 4.640 0.000 0.000 0.292 200 D C 0.291 176.766 176.300 0.292 0.000 1.288 200 D CA -0.620 53.495 54.000 0.192 0.000 0.784 200 D CB 1.430 42.254 40.800 0.039 0.000 1.308 200 D HN 0.081 nan 8.370 nan 0.000 0.429 201 V N 0.274 120.367 119.914 0.298 0.000 2.688 201 V HA -0.225 3.895 4.120 0.000 0.000 0.256 201 V C 2.309 178.587 176.094 0.307 0.000 1.084 201 V CA 1.941 64.459 62.300 0.363 0.000 1.103 201 V CB -1.006 30.934 31.823 0.194 0.000 0.688 201 V HN 0.503 nan 8.190 nan 0.000 0.480 202 R N 1.100 121.797 120.500 0.329 0.000 2.081 202 R HA -0.152 4.188 4.340 0.000 0.000 0.235 202 R C 2.679 179.107 176.300 0.212 0.000 1.131 202 R CA 1.721 57.985 56.100 0.274 0.000 0.960 202 R CB -0.622 29.838 30.300 0.267 0.000 0.856 202 R HN 0.724 nan 8.270 nan 0.000 0.436 203 S N 0.808 116.605 115.700 0.161 0.000 2.382 203 S HA -0.118 4.352 4.470 0.000 0.000 0.228 203 S C 2.244 176.812 174.600 -0.054 0.000 1.027 203 S CA 1.006 59.243 58.200 0.062 0.000 0.991 203 S CB -0.200 63.033 63.200 0.054 0.000 0.823 203 S HN 0.370 nan 8.310 nan 0.000 0.469 204 A N 0.867 123.711 122.820 0.041 0.000 1.902 204 A HA -0.018 4.302 4.320 0.000 0.000 0.217 204 A C 2.109 179.664 177.584 -0.049 0.000 1.181 204 A CA 1.551 53.594 52.037 0.009 0.000 0.623 204 A CB -1.268 17.860 19.000 0.215 0.000 0.818 204 A HN 0.716 nan 8.150 nan 0.000 0.443 205 Y N 0.103 120.357 120.300 -0.076 0.000 2.200 205 Y HA -0.225 4.325 4.550 0.000 0.000 0.290 205 Y C 2.504 178.348 175.900 -0.094 0.000 1.137 205 Y CA 1.378 59.414 58.100 -0.105 0.000 1.163 205 Y CB -0.821 37.592 38.460 -0.078 0.000 0.988 205 Y HN 0.359 nan 8.280 nan 0.000 0.518 206 C N 0.612 119.780 119.300 -0.220 0.000 2.413 206 C HA -0.136 4.324 4.460 0.000 0.000 0.277 206 C C 3.057 177.950 174.990 -0.162 0.000 1.265 206 C CA 1.249 60.132 59.018 -0.225 0.000 1.752 206 C CB -1.791 25.942 27.740 -0.011 0.000 1.998 206 C HN 0.747 nan 8.230 nan 0.000 0.489 207 A N 0.426 123.112 122.820 -0.224 0.000 1.872 207 A HA 0.167 4.487 4.320 0.000 0.000 0.214 207 A C 2.373 179.922 177.584 -0.058 0.000 1.187 207 A CA 1.819 53.721 52.037 -0.225 0.000 0.614 207 A CB -0.996 17.594 19.000 -0.684 0.000 0.826 207 A HN 0.546 nan 8.150 nan 0.000 0.442 208 A N -0.806 121.875 122.820 -0.232 0.000 1.972 208 A HA -0.077 4.243 4.320 0.000 0.000 0.219 208 A C 2.435 179.902 177.584 -0.194 0.000 1.169 208 A CA 2.138 53.916 52.037 -0.432 0.000 0.635 208 A CB -0.763 17.857 19.000 -0.634 0.000 0.810 208 A HN 0.549 nan 8.150 nan 0.000 0.446 209 S N -0.370 115.208 115.700 -0.204 0.000 2.345 209 S HA -0.128 4.342 4.470 0.000 0.000 0.219 209 S C 2.071 176.710 174.600 0.064 0.000 1.031 209 S CA 1.915 60.106 58.200 -0.015 0.000 0.984 209 S CB -0.722 62.379 63.200 -0.166 0.000 0.874 209 S HN 0.965 nan 8.310 nan 0.000 0.451 210 V N 0.404 120.313 119.914 -0.009 0.000 2.548 210 V HA 0.206 4.326 4.120 0.000 0.000 0.249 210 V C 2.437 178.494 176.094 -0.062 0.000 1.055 210 V CA 1.556 63.828 62.300 -0.047 0.000 1.065 210 V CB -1.476 30.337 31.823 -0.018 0.000 0.681 210 V HN 0.494 nan 8.190 nan 0.000 0.462 211 A N 1.657 124.478 122.820 0.002 0.000 1.897 211 A HA -0.083 4.237 4.320 0.000 0.000 0.215 211 A C 2.586 180.174 177.584 0.006 0.000 1.181 211 A CA 2.223 54.276 52.037 0.027 0.000 0.620 211 A CB -0.912 18.199 19.000 0.185 0.000 0.821 211 A HN 0.886 nan 8.150 nan 0.000 0.443 212 S N 0.166 115.882 115.700 0.028 0.000 2.355 212 S HA -0.077 4.393 4.470 0.000 0.000 0.222 212 S C 1.943 176.523 174.600 -0.032 0.000 1.031 212 S CA 1.339 59.560 58.200 0.034 0.000 0.993 212 S CB -0.844 62.415 63.200 0.098 0.000 0.859 212 S HN 0.401 nan 8.310 nan 0.000 0.453 213 L N 1.938 123.100 121.223 -0.101 0.000 2.042 213 L HA -0.097 4.243 4.340 0.000 0.000 0.210 213 L C 3.016 179.724 176.870 -0.270 0.000 1.076 213 L CA 1.766 56.470 54.840 -0.226 0.000 0.749 213 L CB -1.048 40.822 42.059 -0.315 0.000 0.893 213 L HN 0.664 nan 8.230 nan 0.000 0.432 214 T N -4.413 109.885 114.554 -0.427 0.000 3.129 214 T HA 0.019 4.369 4.350 0.000 0.000 0.251 214 T C 0.886 175.375 174.700 -0.352 0.000 1.117 214 T CA 0.276 61.882 62.100 -0.823 0.000 1.034 214 T CB -0.236 68.158 68.868 -0.791 0.000 0.968 214 T HN 0.347 nan 8.240 nan 0.000 0.526 215 N N 1.118 119.733 118.700 -0.140 0.000 2.746 215 N HA -0.160 4.580 4.740 0.000 0.000 0.250 215 N C 0.210 175.689 175.510 -0.052 0.000 1.055 215 N CA 0.889 53.914 53.050 -0.042 0.000 0.699 215 N CB -1.925 36.574 38.487 0.020 0.000 0.919 215 N HN 0.904 nan 8.380 nan 0.000 0.548 216 I N -2.724 117.810 120.570 -0.061 0.000 3.947 216 I HA 0.372 4.543 4.170 0.000 0.000 0.327 216 I C 0.083 176.169 176.117 -0.051 0.000 1.519 216 I CA -0.615 60.642 61.300 -0.072 0.000 1.122 216 I CB 0.126 38.071 38.000 -0.091 0.000 1.146 216 I HN 0.026 nan 8.210 nan 0.000 0.442 217 I N 4.001 124.575 120.570 0.007 0.000 2.494 217 I HA 0.083 4.253 4.170 0.000 0.000 0.289 217 I C 0.965 177.094 176.117 0.021 0.000 1.106 217 I CA 0.198 61.531 61.300 0.055 0.000 1.369 217 I CB 0.687 38.785 38.000 0.163 0.000 1.410 217 I HN 0.354 nan 8.210 nan 0.000 0.523 218 T N 3.270 117.816 114.554 -0.014 0.000 2.902 218 T HA 0.315 4.665 4.350 0.000 0.000 0.280 218 T C -1.697 173.032 174.700 0.049 0.000 0.992 218 T CA -1.810 60.301 62.100 0.019 0.000 1.015 218 T CB 1.466 70.375 68.868 0.068 0.000 1.044 218 T HN 0.272 nan 8.240 nan 0.000 0.520 219 P HA -0.096 nan 4.420 nan 0.000 0.217 219 P C 1.013 178.357 177.300 0.074 0.000 1.148 219 P CA 1.163 64.303 63.100 0.066 0.000 0.828 219 P CB 0.039 31.771 31.700 0.054 0.000 0.783 220 D N -1.886 118.562 120.400 0.081 0.000 2.407 220 D HA -0.001 4.639 4.640 0.000 0.000 0.208 220 D C 1.733 178.047 176.300 0.024 0.000 1.083 220 D CA -0.118 53.928 54.000 0.076 0.000 0.844 220 D CB -0.790 40.070 40.800 0.099 0.000 0.967 220 D HN 0.022 nan 8.370 nan 0.000 0.506 221 L N 0.291 121.464 121.223 -0.083 0.000 2.021 221 L HA -0.078 4.262 4.340 0.000 0.000 0.215 221 L C 1.068 177.627 176.870 -0.519 0.000 1.074 221 L CA 1.744 56.309 54.840 -0.458 0.000 0.760 221 L CB -0.728 40.918 42.059 -0.688 0.000 0.889 221 L HN -0.044 nan 8.230 nan 0.000 0.433 222 F N -0.783 119.206 119.950 0.064 0.000 2.750 222 F HA 0.280 4.807 4.527 0.000 0.000 0.297 222 F C 0.685 176.528 175.800 0.073 0.000 1.138 222 F CA -0.737 57.334 58.000 0.118 0.000 1.346 222 F CB -0.137 38.932 39.000 0.114 0.000 0.965 222 F HN -0.040 nan 8.300 nan 0.000 0.514 223 E N 0.692 120.959 120.200 0.112 0.000 2.415 223 E HA 0.304 4.654 4.350 0.000 0.000 0.260 223 E C 1.199 177.844 176.600 0.075 0.000 1.016 223 E CA 0.773 57.224 56.400 0.085 0.000 0.924 223 E CB 0.397 30.121 29.700 0.039 0.000 0.961 223 E HN 0.507 nan 8.360 nan 0.000 0.459 224 G N 3.351 112.211 108.800 0.100 0.000 2.184 224 G HA2 -0.359 3.601 3.960 0.000 0.000 0.264 224 G HA3 -0.359 3.601 3.960 0.000 0.000 0.264 224 G C 1.229 176.230 174.900 0.170 0.000 0.975 224 G CA 0.796 45.959 45.100 0.106 0.000 0.642 224 G HN 0.593 nan 8.290 nan 0.000 0.536 225 T N 0.728 115.412 114.554 0.217 0.000 2.777 225 T HA 0.197 4.547 4.350 0.000 0.000 0.266 225 T C 2.774 177.645 174.700 0.286 0.000 1.040 225 T CA 2.169 64.455 62.100 0.311 0.000 1.141 225 T CB -0.347 68.803 68.868 0.471 0.000 0.868 225 T HN 1.140 nan 8.240 nan 0.000 0.444 226 A N 1.482 124.417 122.820 0.192 0.000 1.933 226 A HA -0.107 4.213 4.320 0.000 0.000 0.218 226 A C 2.198 179.847 177.584 0.107 0.000 1.175 226 A CA 1.541 53.651 52.037 0.122 0.000 0.628 226 A CB -0.437 18.610 19.000 0.078 0.000 0.814 226 A HN 0.403 nan 8.150 nan 0.000 0.444 227 E N -1.493 118.782 120.200 0.125 0.000 2.107 227 E HA -0.145 4.205 4.350 0.000 0.000 0.191 227 E C 1.542 178.201 176.600 0.099 0.000 0.982 227 E CA 1.061 57.514 56.400 0.089 0.000 0.809 227 E CB -0.347 29.405 29.700 0.086 0.000 0.756 227 E HN 0.830 nan 8.360 nan 0.000 0.459 228 W N 0.979 122.287 121.300 0.014 0.000 2.355 228 W HA -0.103 4.557 4.660 0.000 0.000 0.309 228 W C 1.669 178.183 176.519 -0.008 0.000 1.206 228 W CA 1.473 58.821 57.345 0.005 0.000 1.284 228 W CB -0.185 29.287 29.460 0.020 0.000 1.145 228 W HN -0.021 nan 8.180 nan 0.000 0.502 229 I N 0.723 121.363 120.570 0.116 0.000 2.226 229 I HA -0.320 3.850 4.170 0.000 0.000 0.245 229 I C 2.580 178.574 176.117 -0.205 0.000 1.100 229 I CA 1.448 62.708 61.300 -0.068 0.000 1.374 229 I CB -1.134 36.918 38.000 0.087 0.000 1.057 229 I HN 0.079 nan 8.210 nan 0.000 0.413 230 A N 0.842 123.586 122.820 -0.125 0.000 1.978 230 A HA -0.200 4.120 4.320 0.000 0.000 0.220 230 A C 2.332 179.799 177.584 -0.194 0.000 1.170 230 A CA 1.464 53.422 52.037 -0.131 0.000 0.636 230 A CB -0.574 18.384 19.000 -0.069 0.000 0.810 230 A HN 0.363 nan 8.150 nan 0.000 0.448 231 R N -1.325 119.010 120.500 -0.274 0.000 2.280 231 R HA -0.026 4.314 4.340 0.000 0.000 0.207 231 R C 1.472 177.545 176.300 -0.378 0.000 1.043 231 R CA 0.972 56.890 56.100 -0.304 0.000 1.006 231 R CB -0.466 29.625 30.300 -0.349 0.000 0.885 231 R HN 0.599 nan 8.270 nan 0.000 0.467 232 C N 0.276 119.296 119.300 -0.467 0.000 2.539 232 C HA 0.044 4.504 4.460 0.000 0.000 0.268 232 C C 1.182 175.976 174.990 -0.327 0.000 1.395 232 C CA -0.385 58.366 59.018 -0.445 0.000 1.757 232 C CB -0.777 26.645 27.740 -0.529 0.000 1.851 232 C HN 0.434 nan 8.230 nan 0.000 0.545 233 Q N 2.782 122.415 119.800 -0.277 0.000 2.296 233 Q HA 0.179 4.519 4.340 0.000 0.000 0.262 233 Q C 0.041 175.904 176.000 -0.229 0.000 0.981 233 Q CA 0.132 55.778 55.803 -0.262 0.000 0.905 233 Q CB 0.567 29.182 28.738 -0.205 0.000 1.186 233 Q HN 0.691 nan 8.270 nan 0.000 0.399 234 N N 3.465 121.992 118.700 -0.287 0.000 2.813 234 N HA 0.130 4.870 4.740 0.000 0.000 0.320 234 N C 0.865 176.248 175.510 -0.212 0.000 1.315 234 N CA -0.645 52.272 53.050 -0.220 0.000 0.871 234 N CB -0.301 38.023 38.487 -0.272 0.000 1.241 234 N HN 0.839 nan 8.380 nan 0.000 0.602 235 W N -0.579 120.669 121.300 -0.087 0.000 2.359 235 W HA -0.072 4.588 4.660 0.000 0.000 0.275 235 W C 0.399 176.900 176.519 -0.030 0.000 1.217 235 W CA 0.836 58.152 57.345 -0.049 0.000 1.196 235 W CB -0.901 28.541 29.460 -0.030 0.000 1.129 235 W HN 0.585 nan 8.180 nan 0.000 0.566 236 E N 0.093 119.832 120.200 -0.769 0.000 2.230 236 E HA 0.139 4.489 4.350 0.000 0.000 0.192 236 E C 2.144 178.579 176.600 -0.275 0.000 0.987 236 E CA 0.902 56.931 56.400 -0.618 0.000 0.841 236 E CB -0.284 28.875 29.700 -0.902 0.000 0.783 236 E HN 0.408 nan 8.360 nan 0.000 0.481 237 G N 0.702 109.296 108.800 -0.343 0.000 2.284 237 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 237 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 237 G C 0.595 175.241 174.900 -0.423 0.000 1.009 237 G CA -0.222 44.755 45.100 -0.204 0.000 0.625 237 G HN 0.518 nan 8.290 nan 0.000 0.501 238 G N -0.365 107.811 108.800 -1.040 0.000 2.525 238 G HA2 0.636 4.596 3.960 0.000 0.000 0.287 238 G HA3 0.636 4.596 3.960 0.000 0.000 0.287 238 G C -0.235 174.142 174.900 -0.872 0.000 1.350 238 G CA -0.459 43.734 45.100 -1.511 0.000 1.039 238 G HN 0.699 nan 8.290 nan 0.000 0.513 239 I N -0.014 120.117 120.570 -0.732 0.000 2.509 239 I HA 0.468 4.638 4.170 0.000 0.000 0.293 239 I C 0.717 176.655 176.117 -0.299 0.000 1.020 239 I CA -0.771 60.279 61.300 -0.417 0.000 1.088 239 I CB 2.182 40.017 38.000 -0.276 0.000 1.267 239 I HN 0.603 nan 8.210 nan 0.000 0.430 240 G N 2.496 111.126 108.800 -0.284 0.000 2.511 240 G HA2 0.438 4.398 3.960 0.000 0.000 0.316 240 G HA3 0.438 4.398 3.960 0.000 0.000 0.316 240 G C 0.878 175.515 174.900 -0.437 0.000 1.210 240 G CA -0.144 44.813 45.100 -0.238 0.000 0.969 240 G HN 0.785 nan 8.290 nan 0.000 0.492 241 G N -1.359 106.978 108.800 -0.771 0.000 2.418 241 G HA2 0.215 4.175 3.960 0.000 0.000 0.217 241 G HA3 0.215 4.175 3.960 0.000 0.000 0.217 241 G C 0.661 175.252 174.900 -0.514 0.000 1.158 241 G CA 1.920 46.218 45.100 -1.337 0.000 0.771 241 G HN 1.503 nan 8.290 nan 0.000 0.545 242 V N -4.619 115.098 119.914 -0.328 0.000 3.159 242 V HA 0.664 4.784 4.120 0.000 0.000 0.308 242 V C -3.030 172.907 176.094 -0.261 0.000 1.190 242 V CA -3.024 59.164 62.300 -0.188 0.000 1.037 242 V CB 1.788 33.618 31.823 0.012 0.000 1.060 242 V HN -0.112 nan 8.190 nan 0.000 0.437 243 P HA 0.369 nan 4.420 nan 0.000 0.262 243 P C 0.962 178.186 177.300 -0.127 0.000 1.182 243 P CA 2.060 65.010 63.100 -0.249 0.000 0.761 243 P CB 0.657 32.205 31.700 -0.254 0.000 0.795 244 G N 1.799 110.540 108.800 -0.098 0.000 2.254 244 G HA2 -0.194 3.766 3.960 0.000 0.000 0.225 244 G HA3 -0.194 3.766 3.960 0.000 0.000 0.225 244 G C 0.185 175.079 174.900 -0.009 0.000 1.003 244 G CA -0.466 44.617 45.100 -0.028 0.000 0.622 244 G HN 0.391 nan 8.290 nan 0.000 0.507 245 M N 1.490 121.052 119.600 -0.063 0.000 2.255 245 M HA 0.383 4.863 4.480 0.000 0.000 0.336 245 M C 0.738 177.006 176.300 -0.053 0.000 1.135 245 M CA -0.779 54.492 55.300 -0.048 0.000 1.145 245 M CB 0.795 33.339 32.600 -0.093 0.000 1.473 245 M HN 0.409 nan 8.290 nan 0.000 0.462 246 E N 1.273 121.475 120.200 0.004 0.000 2.442 246 E HA 0.237 4.587 4.350 0.000 0.000 0.262 246 E C -0.610 175.943 176.600 -0.079 0.000 1.004 246 E CA -0.358 56.036 56.400 -0.010 0.000 0.928 246 E CB 0.714 30.462 29.700 0.080 0.000 0.937 246 E HN 0.700 nan 8.360 nan 0.000 0.446 247 A N 5.181 127.855 122.820 -0.244 0.000 2.520 247 A HA 0.062 4.382 4.320 0.000 0.000 0.245 247 A C -0.427 177.112 177.584 -0.074 0.000 1.072 247 A CA 0.164 51.955 52.037 -0.410 0.000 0.761 247 A CB 0.249 18.673 19.000 -0.960 0.000 1.004 247 A HN 0.720 nan 8.150 nan 0.000 0.499 248 H N 1.479 120.479 119.070 -0.117 0.000 2.851 248 H HA 0.416 4.972 4.556 0.000 0.000 0.372 248 H C 1.201 176.610 175.328 0.136 0.000 1.158 248 H CA 0.164 56.273 56.048 0.101 0.000 1.159 248 H CB 1.960 31.801 29.762 0.132 0.000 1.757 248 H HN 0.647 nan 8.280 nan 0.000 0.546 249 G N 1.761 110.489 108.800 -0.119 0.000 2.418 249 G HA2 -0.223 3.737 3.960 0.000 0.000 0.217 249 G HA3 -0.223 3.737 3.960 0.000 0.000 0.217 249 G C 1.481 176.471 174.900 0.151 0.000 1.158 249 G CA 0.774 45.916 45.100 0.069 0.000 0.771 249 G HN 0.658 nan 8.290 nan 0.000 0.545 250 G N -0.163 108.725 108.800 0.147 0.000 2.402 250 G HA2 -0.156 3.804 3.960 0.000 0.000 0.216 250 G HA3 -0.156 3.804 3.960 0.000 0.000 0.216 250 G C 1.609 176.332 174.900 -0.296 0.000 1.162 250 G CA 0.787 45.640 45.100 -0.412 0.000 0.777 250 G HN 0.508 nan 8.290 nan 0.000 0.539 251 Y N 0.961 121.252 120.300 -0.015 0.000 2.242 251 Y HA -0.092 4.458 4.550 0.000 0.000 0.291 251 Y C 3.362 179.216 175.900 -0.077 0.000 1.137 251 Y CA 1.246 59.309 58.100 -0.062 0.000 1.181 251 Y CB -0.224 38.199 38.460 -0.062 0.000 0.989 251 Y HN 0.120 nan 8.280 nan 0.000 0.527 252 T N 0.517 115.123 114.554 0.087 0.000 2.788 252 T HA -0.229 4.121 4.350 0.000 0.000 0.268 252 T C 1.533 176.231 174.700 -0.003 0.000 1.044 252 T CA 1.481 63.568 62.100 -0.022 0.000 1.139 252 T CB -0.640 68.192 68.868 -0.061 0.000 0.867 252 T HN 0.355 nan 8.240 nan 0.000 0.454 253 F N 1.514 121.438 119.950 -0.044 0.000 2.102 253 F HA -0.141 4.386 4.527 0.000 0.000 0.298 253 F C 2.413 178.106 175.800 -0.178 0.000 1.105 253 F CA 0.684 58.644 58.000 -0.067 0.000 1.239 253 F CB -0.833 38.220 39.000 0.090 0.000 0.991 253 F HN 0.140 nan 8.300 nan 0.000 0.474 254 C N 1.010 120.147 119.300 -0.272 0.000 2.413 254 C HA -0.114 4.346 4.460 0.000 0.000 0.276 254 C C 3.097 177.945 174.990 -0.236 0.000 1.248 254 C CA 1.283 60.053 59.018 -0.414 0.000 1.742 254 C CB -1.983 25.710 27.740 -0.077 0.000 2.017 254 C HN 0.751 nan 8.230 nan 0.000 0.481 255 G N -0.014 108.711 108.800 -0.126 0.000 2.414 255 G HA2 -0.164 3.796 3.960 0.000 0.000 0.215 255 G HA3 -0.164 3.796 3.960 0.000 0.000 0.215 255 G C 1.506 176.324 174.900 -0.137 0.000 1.188 255 G CA 0.892 45.945 45.100 -0.080 0.000 0.783 255 G HN 0.446 nan 8.290 nan 0.000 0.537 256 L N 1.341 122.443 121.223 -0.200 0.000 2.056 256 L HA 0.221 4.561 4.340 0.000 0.000 0.207 256 L C 3.044 179.768 176.870 -0.244 0.000 1.078 256 L CA 2.100 56.825 54.840 -0.192 0.000 0.749 256 L CB -0.685 41.273 42.059 -0.168 0.000 0.901 256 L HN 0.230 nan 8.230 nan 0.000 0.433 257 A N -0.563 121.988 122.820 -0.447 0.000 1.933 257 A HA -0.078 4.242 4.320 0.000 0.000 0.218 257 A C 2.430 179.921 177.584 -0.155 0.000 1.175 257 A CA 1.669 53.458 52.037 -0.413 0.000 0.628 257 A CB -1.069 17.410 19.000 -0.870 0.000 0.814 257 A HN 0.561 nan 8.150 nan 0.000 0.444 258 A N -0.260 122.510 122.820 -0.083 0.000 1.898 258 A HA 0.004 4.324 4.320 0.000 0.000 0.216 258 A C 2.138 179.660 177.584 -0.103 0.000 1.181 258 A CA 1.382 53.396 52.037 -0.038 0.000 0.620 258 A CB -0.547 18.460 19.000 0.013 0.000 0.819 258 A HN 0.464 nan 8.150 nan 0.000 0.442 259 L N -0.556 120.617 121.223 -0.084 0.000 2.093 259 L HA -0.144 4.196 4.340 0.000 0.000 0.208 259 L C 2.487 179.321 176.870 -0.061 0.000 1.085 259 L CA 0.863 55.664 54.840 -0.064 0.000 0.755 259 L CB -0.483 41.546 42.059 -0.050 0.000 0.904 259 L HN 0.244 nan 8.230 nan 0.000 0.435 260 V N 0.174 120.045 119.914 -0.071 0.000 2.358 260 V HA -0.284 3.836 4.120 0.000 0.000 0.246 260 V C 2.317 178.386 176.094 -0.042 0.000 1.047 260 V CA 1.699 63.973 62.300 -0.043 0.000 1.035 260 V CB -0.240 31.557 31.823 -0.043 0.000 0.658 260 V HN 0.315 nan 8.190 nan 0.000 0.452 261 I N -0.312 120.207 120.570 -0.085 0.000 2.226 261 I HA -0.250 3.920 4.170 0.000 0.000 0.245 261 I C 2.002 178.065 176.117 -0.088 0.000 1.100 261 I CA 1.689 62.933 61.300 -0.093 0.000 1.374 261 I CB -0.213 37.688 38.000 -0.166 0.000 1.057 261 I HN 0.262 nan 8.210 nan 0.000 0.413 262 L N 0.216 121.368 121.223 -0.119 0.000 2.599 262 L HA 0.028 4.368 4.340 0.000 0.000 0.230 262 L C 0.522 177.379 176.870 -0.022 0.000 1.141 262 L CA 0.229 55.015 54.840 -0.090 0.000 0.877 262 L CB -0.368 41.621 42.059 -0.116 0.000 1.009 262 L HN 0.201 nan 8.230 nan 0.000 0.447 263 K N 0.193 120.585 120.400 -0.014 0.000 3.117 263 K HA -0.168 4.152 4.320 0.000 0.000 0.269 263 K C 0.030 176.636 176.600 0.010 0.000 1.098 263 K CA 0.309 56.601 56.287 0.009 0.000 0.785 263 K CB -0.879 31.635 32.500 0.023 0.000 1.242 263 K HN 0.124 nan 8.250 nan 0.000 0.491 264 K N 0.037 120.437 120.400 0.001 0.000 2.592 264 K HA 0.076 4.396 4.320 0.000 0.000 0.203 264 K C 0.476 177.076 176.600 -0.001 0.000 1.070 264 K CA 0.054 56.344 56.287 0.007 0.000 1.062 264 K CB 0.804 33.312 32.500 0.014 0.000 0.814 264 K HN 0.212 nan 8.250 nan 0.000 0.502 265 E N 0.610 120.807 120.200 -0.005 0.000 2.187 265 E HA -0.184 4.166 4.350 0.000 0.000 0.199 265 E C 1.508 178.105 176.600 -0.006 0.000 1.004 265 E CA 1.202 57.596 56.400 -0.011 0.000 0.813 265 E CB -0.133 29.564 29.700 -0.004 0.000 0.736 265 E HN 0.093 nan 8.360 nan 0.000 0.468 266 R N 0.168 120.669 120.500 0.002 0.000 2.293 266 R HA 0.055 4.395 4.340 0.000 0.000 0.219 266 R C 1.697 177.996 176.300 -0.002 0.000 1.091 266 R CA 0.788 56.890 56.100 0.003 0.000 1.004 266 R CB -0.056 30.249 30.300 0.008 0.000 0.865 266 R HN 0.035 nan 8.270 nan 0.000 0.469 267 S N -0.094 115.603 115.700 -0.005 0.000 2.515 267 S HA 0.057 4.527 4.470 0.000 0.000 0.231 267 S C 0.523 175.109 174.600 -0.024 0.000 0.987 267 S CA 0.508 58.703 58.200 -0.009 0.000 0.936 267 S CB 0.017 63.216 63.200 -0.002 0.000 0.766 267 S HN 0.162 nan 8.310 nan 0.000 0.528 268 L N 1.551 122.757 121.223 -0.028 0.000 2.332 268 L HA 0.433 4.773 4.340 0.000 0.000 0.269 268 L C 0.336 177.190 176.870 -0.027 0.000 1.016 268 L CA -0.886 53.929 54.840 -0.042 0.000 0.809 268 L CB 0.532 42.560 42.059 -0.052 0.000 1.280 268 L HN -0.034 nan 8.230 nan 0.000 0.447 269 N N 1.731 120.411 118.700 -0.032 0.000 2.555 269 N HA 0.157 4.897 4.740 0.000 0.000 0.244 269 N C 0.692 176.199 175.510 -0.006 0.000 1.114 269 N CA 0.029 53.070 53.050 -0.015 0.000 0.963 269 N CB 0.534 39.012 38.487 -0.015 0.000 1.276 269 N HN 0.590 nan 8.380 nan 0.000 0.510 270 L N 1.672 122.897 121.223 0.004 0.000 2.187 270 L HA -0.156 4.184 4.340 0.000 0.000 0.213 270 L C 1.984 178.875 176.870 0.036 0.000 1.100 270 L CA 0.865 55.715 54.840 0.017 0.000 0.765 270 L CB -0.189 41.882 42.059 0.020 0.000 0.904 270 L HN 0.337 nan 8.230 nan 0.000 0.437 271 K N 0.077 120.497 120.400 0.034 0.000 2.076 271 K HA -0.050 4.270 4.320 0.000 0.000 0.204 271 K C 2.392 179.027 176.600 0.059 0.000 1.051 271 K CA 1.584 57.900 56.287 0.047 0.000 0.949 271 K CB -0.526 31.998 32.500 0.040 0.000 0.726 271 K HN 0.381 nan 8.250 nan 0.000 0.443 272 S N 1.376 117.104 115.700 0.048 0.000 2.402 272 S HA -0.067 4.403 4.470 0.000 0.000 0.229 272 S C 2.101 176.754 174.600 0.088 0.000 1.021 272 S CA 0.668 58.903 58.200 0.059 0.000 0.974 272 S CB -0.505 62.713 63.200 0.029 0.000 0.800 272 S HN 0.220 nan 8.310 nan 0.000 0.484 273 L N 0.228 121.489 121.223 0.065 0.000 2.072 273 L HA 0.057 4.397 4.340 0.000 0.000 0.205 273 L C 2.493 179.471 176.870 0.181 0.000 1.079 273 L CA 1.234 56.134 54.840 0.101 0.000 0.752 273 L CB -0.347 41.731 42.059 0.031 0.000 0.906 273 L HN 0.382 nan 8.230 nan 0.000 0.436 274 L N -0.038 121.261 121.223 0.128 0.000 2.083 274 L HA -0.270 4.070 4.340 0.000 0.000 0.209 274 L C 2.442 179.396 176.870 0.139 0.000 1.083 274 L CA 1.907 56.827 54.840 0.132 0.000 0.752 274 L CB -0.533 41.591 42.059 0.108 0.000 0.899 274 L HN 0.364 nan 8.230 nan 0.000 0.433 275 Q N -1.892 117.988 119.800 0.133 0.000 2.123 275 Q HA -0.245 4.095 4.340 0.000 0.000 0.199 275 Q C 2.066 178.144 176.000 0.130 0.000 0.966 275 Q CA 1.854 57.726 55.803 0.116 0.000 0.845 275 Q CB -0.456 28.344 28.738 0.102 0.000 0.907 275 Q HN 0.661 nan 8.270 nan 0.000 0.439 276 W N -0.354 120.941 121.300 -0.008 0.000 2.379 276 W HA -0.175 4.485 4.660 0.000 0.000 0.307 276 W C 1.936 178.450 176.519 -0.008 0.000 1.200 276 W CA 1.502 58.827 57.345 -0.034 0.000 1.297 276 W CB -0.525 28.883 29.460 -0.086 0.000 1.140 276 W HN 0.054 nan 8.180 nan 0.000 0.507 277 V N 1.312 121.274 119.914 0.081 0.000 2.343 277 V HA -0.274 3.846 4.120 0.000 0.000 0.247 277 V C 2.477 178.546 176.094 -0.042 0.000 1.051 277 V CA 3.210 65.428 62.300 -0.136 0.000 1.036 277 V CB -1.138 30.747 31.823 0.104 0.000 0.654 277 V HN 0.470 nan 8.190 nan 0.000 0.451 278 T N -3.046 111.542 114.554 0.056 0.000 2.915 278 T HA -0.121 4.229 4.350 0.000 0.000 0.269 278 T C 1.820 176.503 174.700 -0.029 0.000 1.071 278 T CA 1.664 63.826 62.100 0.104 0.000 1.132 278 T CB -0.517 68.429 68.868 0.130 0.000 0.878 278 T HN 0.456 nan 8.240 nan 0.000 0.479 279 S N 0.989 116.618 115.700 -0.118 0.000 2.555 279 S HA 0.114 4.584 4.470 0.000 0.000 0.230 279 S C 1.885 176.324 174.600 -0.269 0.000 0.978 279 S CA 0.049 58.146 58.200 -0.171 0.000 0.934 279 S CB -0.171 62.927 63.200 -0.170 0.000 0.766 279 S HN 0.434 nan 8.310 nan 0.000 0.533 280 R N 1.110 121.414 120.500 -0.326 0.000 2.297 280 R HA 0.175 4.515 4.340 0.000 0.000 0.197 280 R C 0.809 176.915 176.300 -0.323 0.000 0.943 280 R CA 0.047 55.953 56.100 -0.323 0.000 1.038 280 R CB -0.254 29.801 30.300 -0.408 0.000 0.957 280 R HN 0.490 nan 8.270 nan 0.000 0.484 281 Q N 1.190 120.642 119.800 -0.581 0.000 2.296 281 Q HA 0.128 4.468 4.340 0.000 0.000 0.262 281 Q C -0.485 175.249 176.000 -0.443 0.000 0.981 281 Q CA -0.234 54.970 55.803 -0.999 0.000 0.905 281 Q CB 0.728 28.815 28.738 -1.084 0.000 1.186 281 Q HN -0.157 nan 8.270 nan 0.000 0.399 282 M N 4.546 123.932 119.600 -0.357 0.000 2.251 282 M HA 0.060 4.540 4.480 0.000 0.000 0.346 282 M C 1.117 177.376 176.300 -0.068 0.000 1.499 282 M CA 0.532 55.736 55.300 -0.160 0.000 1.128 282 M CB 0.304 32.832 32.600 -0.121 0.000 1.809 282 M HN 0.705 nan 8.290 nan 0.000 0.464 283 R N 1.558 122.055 120.500 -0.005 0.000 2.127 283 R HA -0.183 4.157 4.340 0.000 0.000 0.238 283 R C 1.426 177.816 176.300 0.150 0.000 1.134 283 R CA 1.658 57.797 56.100 0.066 0.000 0.975 283 R CB -0.470 29.863 30.300 0.055 0.000 0.865 283 R HN 0.526 nan 8.270 nan 0.000 0.447 284 F N 1.681 121.643 119.950 0.020 0.000 2.222 284 F HA 0.151 4.678 4.527 0.000 0.000 0.285 284 F C 1.788 177.796 175.800 0.347 0.000 1.068 284 F CA 1.039 59.077 58.000 0.064 0.000 1.265 284 F CB 0.142 39.136 39.000 -0.011 0.000 1.087 284 F HN -0.113 nan 8.300 nan 0.000 0.511 285 E N 0.060 120.396 120.200 0.226 0.000 2.150 285 E HA 0.076 4.426 4.350 0.000 0.000 0.193 285 E C 1.846 178.552 176.600 0.178 0.000 0.985 285 E CA 1.245 57.756 56.400 0.185 0.000 0.814 285 E CB -0.555 29.172 29.700 0.046 0.000 0.752 285 E HN 0.597 nan 8.360 nan 0.000 0.466 286 G N -0.163 108.655 108.800 0.030 0.000 2.253 286 G HA2 -0.257 3.703 3.960 0.000 0.000 0.251 286 G HA3 -0.257 3.703 3.960 0.000 0.000 0.251 286 G C 0.636 175.460 174.900 -0.127 0.000 0.998 286 G CA 0.053 45.144 45.100 -0.015 0.000 0.621 286 G HN 0.628 nan 8.290 nan 0.000 0.524 287 G N -0.720 107.867 108.800 -0.356 0.000 2.543 287 G HA2 0.609 4.569 3.960 0.000 0.000 0.290 287 G HA3 0.609 4.569 3.960 0.000 0.000 0.290 287 G C -0.531 174.181 174.900 -0.313 0.000 1.310 287 G CA -0.795 44.058 45.100 -0.413 0.000 1.025 287 G HN 0.270 nan 8.290 nan 0.000 0.502 288 F N -0.323 119.525 119.950 -0.171 0.000 2.425 288 F HA 0.378 4.905 4.527 0.000 0.000 0.331 288 F C 0.817 176.576 175.800 -0.068 0.000 1.085 288 F CA -0.591 57.331 58.000 -0.130 0.000 1.028 288 F CB 2.051 40.980 39.000 -0.118 0.000 1.177 288 F HN 0.499 nan 8.300 nan 0.000 0.487 289 Q N 1.024 120.833 119.800 0.015 0.000 2.214 289 Q HA 0.541 4.881 4.340 0.000 0.000 0.251 289 Q C 0.594 176.333 176.000 -0.434 0.000 0.936 289 Q CA -0.518 55.236 55.803 -0.082 0.000 0.894 289 Q CB 1.675 30.344 28.738 -0.115 0.000 1.252 289 Q HN 0.828 nan 8.270 nan 0.000 0.448 290 G N 1.638 109.997 108.800 -0.734 0.000 2.430 290 G HA2 -0.036 3.924 3.960 0.000 0.000 0.216 290 G HA3 -0.036 3.924 3.960 0.000 0.000 0.216 290 G C 0.179 174.618 174.900 -0.768 0.000 1.146 290 G CA 0.186 44.440 45.100 -1.410 0.000 0.793 290 G HN 0.699 nan 8.290 nan 0.000 0.537 291 R N -2.001 118.283 120.500 -0.359 0.000 2.710 291 R HA 0.459 4.799 4.340 0.000 0.000 0.270 291 R C -1.146 175.115 176.300 -0.064 0.000 1.021 291 R CA -0.957 55.091 56.100 -0.087 0.000 0.889 291 R CB 0.274 30.595 30.300 0.036 0.000 1.243 291 R HN -0.023 nan 8.270 nan 0.000 0.464 292 C N 2.472 121.774 119.300 0.002 0.000 2.563 292 C HA 0.028 4.488 4.460 0.000 0.000 0.411 292 C C 0.680 175.679 174.990 0.015 0.000 1.386 292 C CA 1.090 60.097 59.018 -0.017 0.000 1.703 292 C CB -1.327 26.436 27.740 0.038 0.000 2.596 292 C HN 0.999 nan 8.230 nan 0.000 0.605 293 N N 2.209 120.907 118.700 -0.003 0.000 2.782 293 N HA -0.133 4.607 4.740 0.000 0.000 0.251 293 N C -0.423 175.100 175.510 0.021 0.000 1.101 293 N CA 1.327 54.386 53.050 0.015 0.000 0.764 293 N CB -0.714 37.797 38.487 0.039 0.000 1.122 293 N HN 0.798 nan 8.380 nan 0.000 0.561 294 K N -0.096 120.309 120.400 0.009 0.000 2.354 294 K HA 0.557 4.877 4.320 0.000 0.000 0.238 294 K C 0.640 177.255 176.600 0.025 0.000 1.068 294 K CA -0.796 55.509 56.287 0.030 0.000 0.925 294 K CB 1.134 33.662 32.500 0.046 0.000 1.286 294 K HN -0.063 nan 8.250 nan 0.000 0.500 295 L N 0.899 122.156 121.223 0.057 0.000 2.421 295 L HA 0.290 4.630 4.340 0.000 0.000 0.263 295 L C 0.621 177.539 176.870 0.079 0.000 1.122 295 L CA -0.826 54.050 54.840 0.060 0.000 0.804 295 L CB 0.942 43.045 42.059 0.074 0.000 1.150 295 L HN 0.268 nan 8.230 nan 0.000 0.457 296 V N 1.005 120.945 119.914 0.044 0.000 3.096 296 V HA 0.135 4.255 4.120 0.000 0.000 0.306 296 V C -0.492 175.678 176.094 0.126 0.000 1.088 296 V CA 0.393 62.702 62.300 0.014 0.000 1.129 296 V CB 1.386 33.107 31.823 -0.170 0.000 1.014 296 V HN 0.892 nan 8.190 nan 0.000 0.486 297 D N 2.564 123.085 120.400 0.202 0.000 2.937 297 D HA 0.354 4.994 4.640 0.000 0.000 0.215 297 D C 0.660 177.105 176.300 0.242 0.000 1.274 297 D CA 0.195 54.340 54.000 0.240 0.000 0.869 297 D CB 1.846 42.791 40.800 0.240 0.000 1.675 297 D HN 0.615 nan 8.370 nan 0.000 0.538 298 G N 1.510 110.495 108.800 0.308 0.000 2.450 298 G HA2 -0.259 3.701 3.960 0.000 0.000 0.220 298 G HA3 -0.259 3.701 3.960 0.000 0.000 0.220 298 G C 1.762 176.770 174.900 0.180 0.000 1.130 298 G CA 1.350 46.651 45.100 0.336 0.000 0.760 298 G HN 0.734 nan 8.290 nan 0.000 0.557 299 C N -1.309 118.034 119.300 0.073 0.000 2.432 299 C HA 0.117 4.577 4.460 0.000 0.000 0.280 299 C C 2.330 177.209 174.990 -0.186 0.000 1.353 299 C CA 0.198 59.098 59.018 -0.197 0.000 1.766 299 C CB -1.631 25.856 27.740 -0.421 0.000 1.924 299 C HN 0.463 nan 8.230 nan 0.000 0.509 300 Y N 2.009 122.393 120.300 0.140 0.000 2.632 300 Y HA -0.040 4.510 4.550 0.000 0.000 0.301 300 Y C 2.696 178.534 175.900 -0.103 0.000 1.172 300 Y CA 0.579 58.725 58.100 0.077 0.000 1.328 300 Y CB -0.278 38.242 38.460 0.101 0.000 1.016 300 Y HN 0.347 nan 8.280 nan 0.000 0.529 301 S N -0.055 115.691 115.700 0.076 0.000 2.419 301 S HA -0.182 4.288 4.470 0.000 0.000 0.233 301 S C 1.528 176.032 174.600 -0.159 0.000 1.016 301 S CA 1.234 59.450 58.200 0.028 0.000 0.974 301 S CB -0.304 62.978 63.200 0.137 0.000 0.786 301 S HN 0.559 nan 8.310 nan 0.000 0.492 302 F N 0.278 120.041 119.950 -0.312 0.000 2.315 302 F HA 0.196 4.723 4.527 0.000 0.000 0.284 302 F C 1.601 177.093 175.800 -0.513 0.000 1.049 302 F CA 0.155 57.882 58.000 -0.456 0.000 1.323 302 F CB -0.560 38.123 39.000 -0.528 0.000 1.113 302 F HN 0.153 nan 8.300 nan 0.000 0.544 303 W N 1.046 122.099 121.300 -0.411 0.000 2.338 303 W HA -0.208 4.452 4.660 0.000 0.000 0.304 303 W C 2.399 178.687 176.519 -0.385 0.000 1.212 303 W CA 1.024 58.109 57.345 -0.432 0.000 1.264 303 W CB -0.514 28.922 29.460 -0.040 0.000 1.142 303 W HN 0.065 nan 8.180 nan 0.000 0.512 304 Q N -0.042 119.609 119.800 -0.248 0.000 2.036 304 Q HA 0.009 4.349 4.340 0.000 0.000 0.195 304 Q C 2.472 177.910 176.000 -0.938 0.000 0.971 304 Q CA 1.483 56.946 55.803 -0.567 0.000 0.826 304 Q CB -1.274 26.969 28.738 -0.826 0.000 0.896 304 Q HN 0.299 nan 8.270 nan 0.000 0.449 305 A N 1.136 123.153 122.820 -1.338 0.000 2.019 305 A HA -0.065 4.255 4.320 0.000 0.000 0.219 305 A C 2.233 179.337 177.584 -0.800 0.000 1.164 305 A CA 1.638 52.889 52.037 -1.311 0.000 0.644 305 A CB -0.957 17.296 19.000 -1.245 0.000 0.805 305 A HN 0.448 nan 8.150 nan 0.000 0.449 306 G N -0.506 107.829 108.800 -0.775 0.000 2.509 306 G HA2 -0.068 3.892 3.960 0.000 0.000 0.218 306 G HA3 -0.068 3.892 3.960 0.000 0.000 0.218 306 G C 1.422 176.122 174.900 -0.332 0.000 1.124 306 G CA 0.801 45.477 45.100 -0.708 0.000 0.776 306 G HN 0.456 nan 8.290 nan 0.000 0.547 307 L N -0.007 121.062 121.223 -0.256 0.000 2.156 307 L HA 0.012 4.352 4.340 0.000 0.000 0.208 307 L C 2.636 179.437 176.870 -0.115 0.000 1.095 307 L CA 0.032 54.807 54.840 -0.109 0.000 0.770 307 L CB -0.227 41.804 42.059 -0.047 0.000 0.914 307 L HN 0.106 nan 8.230 nan 0.000 0.439 308 L N 0.135 121.265 121.223 -0.155 0.000 2.012 308 L HA -0.142 4.198 4.340 0.000 0.000 0.210 308 L C 0.069 176.851 176.870 -0.147 0.000 1.073 308 L CA 2.287 57.118 54.840 -0.015 0.000 0.748 308 L CB -2.605 39.592 42.059 0.229 0.000 0.891 308 L HN 0.159 nan 8.230 nan 0.000 0.431 309 P HA -0.122 nan 4.420 nan 0.000 0.217 309 P C 2.260 179.438 177.300 -0.204 0.000 1.150 309 P CA 1.063 63.647 63.100 -0.861 0.000 0.832 309 P CB 0.093 31.183 31.700 -1.016 0.000 0.787 310 L N -1.593 119.548 121.223 -0.137 0.000 2.046 310 L HA -0.157 4.183 4.340 0.000 0.000 0.208 310 L C 2.415 179.300 176.870 0.025 0.000 1.077 310 L CA 1.360 56.176 54.840 -0.040 0.000 0.747 310 L CB -0.970 41.048 42.059 -0.069 0.000 0.896 310 L HN -0.033 nan 8.230 nan 0.000 0.432 311 L N -1.249 120.000 121.223 0.043 0.000 2.141 311 L HA -0.224 4.116 4.340 0.000 0.000 0.209 311 L C 2.543 179.492 176.870 0.131 0.000 1.094 311 L CA 0.898 55.786 54.840 0.080 0.000 0.763 311 L CB -0.480 41.634 42.059 0.092 0.000 0.908 311 L HN 0.289 nan 8.230 nan 0.000 0.437 312 H N 0.033 119.183 119.070 0.134 0.000 2.293 312 H HA -0.200 4.356 4.556 0.000 0.000 0.300 312 H C 2.496 177.941 175.328 0.196 0.000 1.082 312 H CA 2.059 58.246 56.048 0.233 0.000 1.308 312 H CB 0.140 30.142 29.762 0.399 0.000 1.375 312 H HN 0.072 nan 8.280 nan 0.000 0.495 313 R N 0.235 120.908 120.500 0.287 0.000 2.083 313 R HA -0.169 4.171 4.340 0.000 0.000 0.237 313 R C 2.318 178.730 176.300 0.186 0.000 1.137 313 R CA 1.492 57.718 56.100 0.211 0.000 0.951 313 R CB -0.479 29.900 30.300 0.131 0.000 0.851 313 R HN 0.394 nan 8.270 nan 0.000 0.434 314 A N 1.176 124.070 122.820 0.123 0.000 1.877 314 A HA -0.101 4.219 4.320 0.000 0.000 0.216 314 A C 2.278 179.910 177.584 0.079 0.000 1.186 314 A CA 1.276 53.365 52.037 0.086 0.000 0.620 314 A CB -0.578 18.452 19.000 0.051 0.000 0.822 314 A HN 0.373 nan 8.150 nan 0.000 0.443 315 L N -1.203 120.063 121.223 0.072 0.000 2.141 315 L HA -0.188 4.152 4.340 0.000 0.000 0.209 315 L C 2.704 179.608 176.870 0.056 0.000 1.094 315 L CA 1.520 56.387 54.840 0.045 0.000 0.763 315 L CB -0.638 41.433 42.059 0.020 0.000 0.908 315 L HN 0.647 nan 8.230 nan 0.000 0.437 316 H N 0.356 119.422 119.070 -0.006 0.000 2.423 316 H HA -0.082 4.474 4.556 0.000 0.000 0.297 316 H C 2.026 177.377 175.328 0.039 0.000 1.075 316 H CA 1.266 57.325 56.048 0.019 0.000 1.342 316 H CB 0.445 30.247 29.762 0.067 0.000 1.395 316 H HN 0.310 nan 8.280 nan 0.000 0.530 317 A N 0.879 123.742 122.820 0.073 0.000 2.015 317 A HA -0.120 4.200 4.320 0.000 0.000 0.219 317 A C 2.164 179.728 177.584 -0.034 0.000 1.163 317 A CA 1.058 53.108 52.037 0.021 0.000 0.646 317 A CB -0.301 18.744 19.000 0.075 0.000 0.806 317 A HN 0.580 nan 8.150 nan 0.000 0.448 318 Q N -1.039 118.747 119.800 -0.024 0.000 2.415 318 Q HA 0.250 4.590 4.340 0.000 0.000 0.206 318 Q C 0.836 176.804 176.000 -0.053 0.000 0.946 318 Q CA 0.232 56.020 55.803 -0.025 0.000 0.951 318 Q CB -0.005 28.731 28.738 -0.004 0.000 1.026 318 Q HN 0.809 nan 8.270 nan 0.000 0.510 319 G N 2.446 111.176 108.800 -0.116 0.000 2.246 319 G HA2 -0.236 3.724 3.960 0.000 0.000 0.273 319 G HA3 -0.236 3.724 3.960 0.000 0.000 0.273 319 G C -0.471 174.385 174.900 -0.073 0.000 1.055 319 G CA 0.182 45.201 45.100 -0.136 0.000 0.851 319 G HN 0.377 nan 8.290 nan 0.000 0.500 320 D N 0.461 120.831 120.400 -0.049 0.000 2.401 320 D HA 0.233 4.873 4.640 0.000 0.000 0.254 320 D C 0.130 176.437 176.300 0.012 0.000 1.192 320 D CA -1.020 52.976 54.000 -0.007 0.000 0.885 320 D CB 1.219 42.022 40.800 0.006 0.000 1.147 320 D HN 0.256 nan 8.370 nan 0.000 0.478 321 P HA 0.049 nan 4.420 nan 0.000 0.230 321 P C 0.629 177.952 177.300 0.038 0.000 1.168 321 P CA 0.167 63.283 63.100 0.027 0.000 0.793 321 P CB 0.405 32.115 31.700 0.016 0.000 0.851 322 A N -0.143 122.698 122.820 0.034 0.000 2.251 322 A HA 0.193 4.513 4.320 0.000 0.000 0.209 322 A C 1.154 178.767 177.584 0.049 0.000 1.187 322 A CA -0.176 51.883 52.037 0.036 0.000 0.823 322 A CB -0.860 18.159 19.000 0.031 0.000 0.846 322 A HN 0.140 nan 8.150 nan 0.000 0.486 323 L N 0.844 122.101 121.223 0.056 0.000 2.416 323 L HA 0.141 4.481 4.340 0.000 0.000 0.272 323 L C 1.130 178.086 176.870 0.143 0.000 1.161 323 L CA -0.324 54.557 54.840 0.069 0.000 0.845 323 L CB 0.954 42.991 42.059 -0.036 0.000 1.119 323 L HN 0.273 nan 8.230 nan 0.000 0.464 324 S N 3.063 118.875 115.700 0.186 0.000 2.566 324 S HA 0.102 4.572 4.470 0.000 0.000 0.280 324 S C 0.837 175.470 174.600 0.055 0.000 1.343 324 S CA -0.181 58.066 58.200 0.079 0.000 1.036 324 S CB 0.469 63.673 63.200 0.007 0.000 0.866 324 S HN 0.626 nan 8.310 nan 0.000 0.526 325 M N 3.036 122.543 119.600 -0.155 0.000 2.405 325 M HA 0.129 4.609 4.480 0.000 0.000 0.292 325 M C 0.927 176.873 176.300 -0.589 0.000 1.111 325 M CA 0.021 55.220 55.300 -0.168 0.000 0.979 325 M CB 0.089 32.641 32.600 -0.081 0.000 1.426 325 M HN 0.813 nan 8.290 nan 0.000 0.509 326 S N -2.041 112.967 115.700 -1.153 0.000 2.617 326 S HA 0.208 4.678 4.470 0.000 0.000 0.278 326 S C 0.177 173.568 174.600 -2.014 0.000 1.082 326 S CA -0.405 56.915 58.200 -1.466 0.000 1.228 326 S CB 0.539 63.099 63.200 -1.066 0.000 1.130 326 S HN 0.491 nan 8.310 nan 0.000 0.621 327 H N -1.001 117.232 119.070 -1.395 0.000 2.895 327 H HA 0.565 5.121 4.556 0.000 0.000 0.373 327 H C -1.336 173.777 175.328 -0.359 0.000 1.174 327 H CA -0.908 54.645 56.048 -0.824 0.000 1.144 327 H CB 1.036 30.549 29.762 -0.415 0.000 1.793 327 H HN 0.294 nan 8.280 nan 0.000 0.551 328 W N 1.615 123.017 121.300 0.170 0.000 2.129 328 W HA 0.211 4.871 4.660 0.000 0.000 0.349 328 W C 0.594 177.193 176.519 0.134 0.000 1.279 328 W CA -0.716 56.768 57.345 0.232 0.000 1.306 328 W CB 0.584 30.160 29.460 0.193 0.000 1.140 328 W HN 0.342 nan 8.180 nan 0.000 0.613 329 M N 3.426 123.375 119.600 0.582 0.000 3.663 329 M HA 0.151 4.631 4.480 0.000 0.000 0.198 329 M C -1.170 175.391 176.300 0.434 0.000 1.365 329 M CA 0.277 55.808 55.300 0.386 0.000 1.595 329 M CB -0.815 31.988 32.600 0.338 0.000 1.120 329 M HN 0.325 nan 8.290 nan 0.000 0.522 330 F N -3.644 116.457 119.950 0.252 0.000 2.686 330 F HA 0.388 4.915 4.527 0.000 0.000 0.311 330 F C -0.897 174.995 175.800 0.153 0.000 1.128 330 F CA -1.461 56.674 58.000 0.226 0.000 0.946 330 F CB 0.870 40.111 39.000 0.401 0.000 1.336 330 F HN -0.052 nan 8.300 nan 0.000 0.457 331 H N 1.975 121.122 119.070 0.129 0.000 3.157 331 H HA 0.219 4.775 4.556 0.000 0.000 0.260 331 H C 0.800 176.061 175.328 -0.112 0.000 1.232 331 H CA 0.244 56.210 56.048 -0.136 0.000 1.488 331 H CB 0.889 30.521 29.762 -0.216 0.000 1.548 331 H HN 0.742 nan 8.280 nan 0.000 0.487 332 Q N 2.577 122.207 119.800 -0.284 0.000 2.170 332 Q HA -0.227 4.113 4.340 0.000 0.000 0.203 332 Q C 2.038 178.087 176.000 0.081 0.000 0.976 332 Q CA 1.325 57.047 55.803 -0.135 0.000 0.858 332 Q CB 0.149 28.736 28.738 -0.251 0.000 0.907 332 Q HN 0.758 nan 8.270 nan 0.000 0.433 333 Q N 0.116 119.967 119.800 0.086 0.000 2.016 333 Q HA -0.154 4.186 4.340 0.000 0.000 0.200 333 Q C 2.094 178.118 176.000 0.041 0.000 0.978 333 Q CA 1.309 57.156 55.803 0.072 0.000 0.833 333 Q CB -0.118 28.651 28.738 0.052 0.000 0.895 333 Q HN 0.393 nan 8.270 nan 0.000 0.427 334 A N 0.809 123.579 122.820 -0.083 0.000 1.933 334 A HA -0.190 4.130 4.320 0.000 0.000 0.218 334 A C 1.977 179.592 177.584 0.052 0.000 1.175 334 A CA 1.316 53.223 52.037 -0.216 0.000 0.628 334 A CB -0.697 17.941 19.000 -0.604 0.000 0.814 334 A HN 0.456 nan 8.150 nan 0.000 0.444 335 L N -0.216 121.112 121.223 0.175 0.000 2.027 335 L HA -0.176 4.164 4.340 0.000 0.000 0.206 335 L C 2.451 179.482 176.870 0.270 0.000 1.074 335 L CA 2.300 57.316 54.840 0.294 0.000 0.745 335 L CB -0.767 41.579 42.059 0.477 0.000 0.898 335 L HN 0.496 nan 8.230 nan 0.000 0.433 336 Q N -0.635 119.290 119.800 0.208 0.000 2.181 336 Q HA -0.240 4.100 4.340 0.000 0.000 0.205 336 Q C 2.064 178.129 176.000 0.108 0.000 0.980 336 Q CA 1.962 57.851 55.803 0.143 0.000 0.862 336 Q CB -0.103 28.690 28.738 0.091 0.000 0.905 336 Q HN 0.657 nan 8.270 nan 0.000 0.429 337 E N -0.374 119.881 120.200 0.093 0.000 2.072 337 E HA -0.193 4.157 4.350 0.000 0.000 0.190 337 E C 1.650 178.335 176.600 0.142 0.000 0.982 337 E CA 0.868 57.304 56.400 0.061 0.000 0.803 337 E CB -0.134 29.544 29.700 -0.037 0.000 0.755 337 E HN 0.336 nan 8.360 nan 0.000 0.453 338 Y N 1.682 122.056 120.300 0.123 0.000 2.097 338 Y HA -0.250 4.300 4.550 0.000 0.000 0.282 338 Y C 1.935 177.910 175.900 0.126 0.000 1.152 338 Y CA 1.597 59.798 58.100 0.168 0.000 1.136 338 Y CB -0.254 38.293 38.460 0.146 0.000 0.975 338 Y HN -0.061 nan 8.280 nan 0.000 0.498 339 I N -0.212 120.401 120.570 0.073 0.000 2.099 339 I HA -0.374 3.796 4.170 0.000 0.000 0.239 339 I C 2.401 178.485 176.117 -0.055 0.000 1.066 339 I CA 1.816 63.111 61.300 -0.008 0.000 1.324 339 I CB -0.670 37.397 38.000 0.112 0.000 1.037 339 I HN 0.260 nan 8.210 nan 0.000 0.401 340 L N -0.443 120.787 121.223 0.011 0.000 2.046 340 L HA -0.210 4.130 4.340 0.000 0.000 0.208 340 L C 2.604 179.485 176.870 0.019 0.000 1.077 340 L CA 1.495 56.350 54.840 0.025 0.000 0.747 340 L CB -0.343 41.740 42.059 0.040 0.000 0.896 340 L HN 0.279 nan 8.230 nan 0.000 0.432 341 M N -1.974 117.642 119.600 0.027 0.000 2.325 341 M HA -0.103 4.377 4.480 0.000 0.000 0.265 341 M C 2.085 178.355 176.300 -0.049 0.000 1.094 341 M CA 1.062 56.403 55.300 0.070 0.000 1.161 341 M CB -0.080 32.654 32.600 0.223 0.000 1.358 341 M HN 0.343 nan 8.290 nan 0.000 0.446 342 C N -1.275 117.898 119.300 -0.210 0.000 2.674 342 C HA 0.108 4.568 4.460 0.000 0.000 0.276 342 C C 1.956 176.727 174.990 -0.364 0.000 1.300 342 C CA -0.370 58.432 59.018 -0.360 0.000 1.732 342 C CB -0.485 26.880 27.740 -0.624 0.000 2.076 342 C HN 0.575 nan 8.230 nan 0.000 0.548 343 C N 1.041 120.138 119.300 -0.339 0.000 2.778 343 C HA 0.237 4.697 4.460 0.000 0.000 0.294 343 C C 0.537 175.452 174.990 -0.126 0.000 1.331 343 C CA -0.222 58.663 59.018 -0.221 0.000 1.741 343 C CB -1.998 25.632 27.740 -0.183 0.000 2.106 343 C HN 0.610 nan 8.230 nan 0.000 0.603 344 Q N -0.017 119.735 119.800 -0.081 0.000 2.274 344 Q HA 0.404 4.744 4.340 0.000 0.000 0.260 344 Q C -0.675 175.309 176.000 -0.027 0.000 0.974 344 Q CA -0.195 55.605 55.803 -0.006 0.000 0.876 344 Q CB 2.079 30.877 28.738 0.101 0.000 1.297 344 Q HN 0.438 nan 8.270 nan 0.000 0.446 345 C N 3.924 123.208 119.300 -0.025 0.000 2.307 345 C HA 0.355 4.815 4.460 0.000 0.000 0.340 345 C C -1.367 173.605 174.990 -0.029 0.000 1.275 345 C CA -1.972 57.002 59.018 -0.073 0.000 1.811 345 C CB 0.132 27.776 27.740 -0.160 0.000 2.372 345 C HN 0.739 nan 8.230 nan 0.000 0.531 346 P HA -0.118 nan 4.420 nan 0.000 0.216 346 P C 1.311 178.585 177.300 -0.044 0.000 1.153 346 P CA 2.234 65.309 63.100 -0.041 0.000 0.858 346 P CB 0.074 31.747 31.700 -0.045 0.000 0.789 347 A N -1.215 121.570 122.820 -0.058 0.000 2.216 347 A HA 0.366 4.686 4.320 0.000 0.000 0.214 347 A C 1.089 178.643 177.584 -0.051 0.000 1.160 347 A CA 1.089 53.094 52.037 -0.053 0.000 0.725 347 A CB -1.144 17.815 19.000 -0.069 0.000 0.784 347 A HN 0.354 nan 8.150 nan 0.000 0.472 348 G N -3.042 105.728 108.800 -0.050 0.000 2.742 348 G HA2 0.553 4.513 3.960 0.000 0.000 0.686 348 G HA3 0.553 4.513 3.960 0.000 0.000 0.686 348 G C 0.288 175.031 174.900 -0.261 0.000 1.220 348 G CA -0.192 44.940 45.100 0.053 0.000 0.783 348 G HN 2.421 nan 8.290 nan 0.000 0.646 349 G N -0.833 107.932 108.800 -0.059 0.000 2.675 349 G HA2 0.383 4.343 3.960 0.000 0.000 0.686 349 G HA3 0.383 4.343 3.960 0.000 0.000 0.686 349 G C -0.647 174.072 174.900 -0.302 0.000 1.215 349 G CA -0.006 44.869 45.100 -0.375 0.000 0.777 349 G HN 1.604 nan 8.290 nan 0.000 0.638 350 L N 0.278 121.353 121.223 -0.247 0.000 2.304 350 L HA 0.979 5.319 4.340 0.000 0.000 0.268 350 L C 0.439 177.231 176.870 -0.130 0.000 1.010 350 L CA -0.988 53.739 54.840 -0.188 0.000 0.813 350 L CB 1.797 43.742 42.059 -0.190 0.000 1.315 350 L HN 1.021 nan 8.230 nan 0.000 0.445 351 L N -3.245 117.888 121.223 -0.150 0.000 2.502 351 L HA 0.657 4.997 4.340 0.000 0.000 0.253 351 L C 0.336 176.997 176.870 -0.350 0.000 1.070 351 L CA -0.726 53.937 54.840 -0.295 0.000 0.871 351 L CB 0.573 42.474 42.059 -0.264 0.000 1.487 351 L HN 0.426 nan 8.230 nan 0.000 0.408 352 D N 0.546 120.515 120.400 -0.719 0.000 2.156 352 D HA -0.155 4.485 4.640 0.000 0.000 0.190 352 D C 0.088 176.380 176.300 -0.014 0.000 0.998 352 D CA 2.647 56.435 54.000 -0.354 0.000 0.842 352 D CB 0.292 40.894 40.800 -0.329 0.000 0.974 352 D HN 0.759 nan 8.370 nan 0.000 0.447 353 K N -2.256 118.118 120.400 -0.042 0.000 2.578 353 K HA 0.534 4.854 4.320 0.000 0.000 0.287 353 K C -3.011 173.563 176.600 -0.044 0.000 1.010 353 K CA -1.711 54.604 56.287 0.047 0.000 0.889 353 K CB 1.375 33.960 32.500 0.141 0.000 1.514 353 K HN -0.280 nan 8.250 nan 0.000 0.424 354 P HA 0.008 nan 4.420 nan 0.000 0.262 354 P C 0.472 177.740 177.300 -0.053 0.000 1.182 354 P CA 1.807 64.864 63.100 -0.072 0.000 0.761 354 P CB 0.521 32.176 31.700 -0.075 0.000 0.795 355 G N 1.652 110.414 108.800 -0.064 0.000 2.232 355 G HA2 -0.184 3.776 3.960 0.000 0.000 0.226 355 G HA3 -0.184 3.776 3.960 0.000 0.000 0.226 355 G C 0.200 175.064 174.900 -0.061 0.000 0.996 355 G CA -0.292 44.776 45.100 -0.053 0.000 0.626 355 G HN 0.453 nan 8.290 nan 0.000 0.509 356 K N 1.258 121.610 120.400 -0.079 0.000 2.107 356 K HA 0.691 5.011 4.320 0.000 0.000 0.251 356 K C 0.449 176.978 176.600 -0.119 0.000 1.012 356 K CA -0.219 56.008 56.287 -0.100 0.000 0.920 356 K CB 1.033 33.450 32.500 -0.138 0.000 1.033 356 K HN 0.209 nan 8.250 nan 0.000 0.478 357 S N 1.002 116.632 115.700 -0.117 0.000 2.616 357 S HA 0.292 4.762 4.470 0.000 0.000 0.277 357 S C 0.222 174.734 174.600 -0.146 0.000 1.234 357 S CA -0.840 57.289 58.200 -0.119 0.000 1.028 357 S CB 0.966 64.109 63.200 -0.094 0.000 0.988 357 S HN 0.498 nan 8.310 nan 0.000 0.522 358 R N 0.939 121.343 120.500 -0.161 0.000 2.679 358 R HA 0.490 4.830 4.340 0.000 0.000 0.269 358 R C -1.023 175.217 176.300 -0.100 0.000 1.076 358 R CA -0.407 55.587 56.100 -0.177 0.000 1.160 358 R CB -0.115 29.997 30.300 -0.313 0.000 1.054 358 R HN 0.779 nan 8.270 nan 0.000 0.507 359 D N -0.443 119.940 120.400 -0.028 0.000 2.653 359 D HA 0.131 4.771 4.640 0.000 0.000 0.258 359 D C -0.369 175.934 176.300 0.004 0.000 1.252 359 D CA -0.852 53.152 54.000 0.007 0.000 0.777 359 D CB 0.259 41.110 40.800 0.084 0.000 1.339 359 D HN 0.386 nan 8.370 nan 0.000 0.422 360 F N -0.800 119.276 119.950 0.210 0.000 2.293 360 F HA -0.050 4.477 4.527 0.000 0.000 0.300 360 F C 1.872 177.491 175.800 -0.302 0.000 1.086 360 F CA 0.470 58.515 58.000 0.075 0.000 1.375 360 F CB -0.240 38.913 39.000 0.255 0.000 1.045 360 F HN 0.457 nan 8.300 nan 0.000 0.516 361 Y N 0.542 120.421 120.300 -0.703 0.000 2.114 361 Y HA -0.270 4.280 4.550 0.000 0.000 0.284 361 Y C 2.418 177.991 175.900 -0.545 0.000 1.143 361 Y CA 1.964 59.305 58.100 -1.265 0.000 1.135 361 Y CB -0.995 36.786 38.460 -1.133 0.000 0.980 361 Y HN 0.042 nan 8.280 nan 0.000 0.499 362 H N -1.066 117.803 119.070 -0.334 0.000 2.423 362 H HA -0.088 4.468 4.556 0.000 0.000 0.297 362 H C 2.120 177.290 175.328 -0.264 0.000 1.075 362 H CA 1.932 57.802 56.048 -0.297 0.000 1.342 362 H CB -0.154 29.539 29.762 -0.115 0.000 1.395 362 H HN 0.325 nan 8.280 nan 0.000 0.530 363 T N -0.682 113.814 114.554 -0.097 0.000 2.777 363 T HA -0.221 4.129 4.350 0.000 0.000 0.266 363 T C 2.332 176.904 174.700 -0.214 0.000 1.040 363 T CA 1.257 63.292 62.100 -0.109 0.000 1.141 363 T CB -0.676 68.224 68.868 0.054 0.000 0.868 363 T HN 0.567 nan 8.240 nan 0.000 0.444 364 C N 0.709 119.814 119.300 -0.326 0.000 2.432 364 C HA -0.078 4.382 4.460 0.000 0.000 0.277 364 C C 2.328 176.895 174.990 -0.704 0.000 1.249 364 C CA 0.444 59.160 59.018 -0.504 0.000 1.725 364 C CB -1.449 25.923 27.740 -0.613 0.000 2.028 364 C HN 0.637 nan 8.230 nan 0.000 0.477 365 Y N -0.321 119.703 120.300 -0.460 0.000 2.420 365 Y HA 0.018 4.568 4.550 0.000 0.000 0.292 365 Y C 2.837 178.572 175.900 -0.275 0.000 1.119 365 Y CA 1.248 59.054 58.100 -0.490 0.000 1.229 365 Y CB -0.533 37.451 38.460 -0.793 0.000 1.026 365 Y HN 0.384 nan 8.280 nan 0.000 0.554 366 C N -0.199 119.029 119.300 -0.121 0.000 2.466 366 C HA -0.104 4.356 4.460 0.000 0.000 0.278 366 C C 2.659 177.626 174.990 -0.038 0.000 1.288 366 C CA 0.762 59.762 59.018 -0.030 0.000 1.722 366 C CB -1.126 26.595 27.740 -0.031 0.000 2.017 366 C HN 0.521 nan 8.230 nan 0.000 0.488 367 L N 0.368 121.526 121.223 -0.108 0.000 2.056 367 L HA -0.127 4.213 4.340 0.000 0.000 0.207 367 L C 2.657 179.491 176.870 -0.061 0.000 1.078 367 L CA 1.362 56.148 54.840 -0.090 0.000 0.749 367 L CB -0.742 41.229 42.059 -0.147 0.000 0.901 367 L HN 0.305 nan 8.230 nan 0.000 0.433 368 S N 0.104 115.736 115.700 -0.113 0.000 2.368 368 S HA -0.130 4.340 4.470 0.000 0.000 0.225 368 S C 1.978 176.679 174.600 0.168 0.000 1.030 368 S CA 1.314 59.501 58.200 -0.023 0.000 0.999 368 S CB -0.506 62.524 63.200 -0.282 0.000 0.844 368 S HN 0.612 nan 8.310 nan 0.000 0.459 369 G N 1.164 110.053 108.800 0.150 0.000 2.421 369 G HA2 -0.098 3.862 3.960 0.000 0.000 0.217 369 G HA3 -0.098 3.862 3.960 0.000 0.000 0.217 369 G C 1.354 176.355 174.900 0.168 0.000 1.143 369 G CA 0.505 45.702 45.100 0.162 0.000 0.784 369 G HN 0.389 nan 8.290 nan 0.000 0.541 370 L N 1.064 122.366 121.223 0.131 0.000 2.027 370 L HA 0.040 4.380 4.340 0.000 0.000 0.206 370 L C 2.912 179.859 176.870 0.129 0.000 1.074 370 L CA 2.380 57.295 54.840 0.126 0.000 0.745 370 L CB -0.912 41.194 42.059 0.078 0.000 0.898 370 L HN 0.218 nan 8.230 nan 0.000 0.433 371 S N -0.616 115.166 115.700 0.137 0.000 2.365 371 S HA -0.185 4.285 4.470 0.000 0.000 0.225 371 S C 2.073 176.841 174.600 0.279 0.000 1.039 371 S CA 1.590 59.908 58.200 0.197 0.000 1.033 371 S CB -0.357 62.988 63.200 0.241 0.000 0.887 371 S HN 0.412 nan 8.310 nan 0.000 0.447 372 I N 2.022 122.772 120.570 0.301 0.000 2.208 372 I HA -0.169 4.001 4.170 0.000 0.000 0.245 372 I C 2.794 179.212 176.117 0.501 0.000 1.097 372 I CA 1.516 63.027 61.300 0.351 0.000 1.363 372 I CB -1.871 36.245 38.000 0.194 0.000 1.051 372 I HN 0.398 nan 8.210 nan 0.000 0.413 373 A N -0.024 123.055 122.820 0.431 0.000 1.969 373 A HA -0.206 4.114 4.320 0.000 0.000 0.218 373 A C 2.247 179.957 177.584 0.211 0.000 1.169 373 A CA 1.272 53.584 52.037 0.459 0.000 0.635 373 A CB -0.437 18.804 19.000 0.402 0.000 0.810 373 A HN 0.526 nan 8.150 nan 0.000 0.445 374 Q N -0.908 118.915 119.800 0.039 0.000 2.123 374 Q HA -0.012 4.328 4.340 0.000 0.000 0.196 374 Q C -0.073 175.774 176.000 -0.254 0.000 0.958 374 Q CA 0.606 56.276 55.803 -0.222 0.000 0.841 374 Q CB 0.008 28.443 28.738 -0.505 0.000 0.915 374 Q HN 0.722 nan 8.270 nan 0.000 0.455 375 H N -0.590 118.595 119.070 0.191 0.000 2.519 375 H HA 0.224 4.780 4.556 0.000 0.000 0.316 375 H C -1.259 174.197 175.328 0.213 0.000 1.065 375 H CA -0.412 55.731 56.048 0.159 0.000 1.264 375 H CB 0.397 30.253 29.762 0.156 0.000 1.413 375 H HN 0.053 nan 8.280 nan 0.000 0.465 376 F N 1.751 121.636 119.950 -0.108 0.000 2.507 376 F HA 0.645 5.172 4.527 0.000 0.000 0.327 376 F C -0.231 175.360 175.800 -0.348 0.000 1.068 376 F CA -0.322 57.301 58.000 -0.628 0.000 0.965 376 F CB 2.041 40.450 39.000 -0.984 0.000 1.192 376 F HN 0.602 nan 8.300 nan 0.000 0.476 377 G N 1.518 109.271 108.800 -1.746 0.000 2.733 377 G HA2 0.451 4.411 3.960 0.000 0.000 0.297 377 G HA3 0.451 4.411 3.960 0.000 0.000 0.297 377 G C -1.903 172.379 174.900 -1.030 0.000 1.452 377 G CA -0.633 43.923 45.100 -0.907 0.000 0.940 377 G HN 0.791 nan 8.290 nan 0.000 0.547 378 S N 0.917 116.317 115.700 -0.501 0.000 2.592 378 S HA 0.563 5.033 4.470 0.000 0.000 0.151 378 S C 0.945 175.461 174.600 -0.140 0.000 1.280 378 S CA 0.877 58.903 58.200 -0.290 0.000 1.187 378 S CB -0.387 62.744 63.200 -0.116 0.000 1.471 378 S HN 2.724 nan 8.310 nan 0.000 0.409 379 G N 3.432 112.167 108.800 -0.108 0.000 2.779 379 G HA2 -0.248 3.712 3.960 0.000 0.000 0.284 379 G HA3 -0.248 3.712 3.960 0.000 0.000 0.284 379 G C 1.096 175.996 174.900 -0.001 0.000 1.326 379 G CA 0.368 45.455 45.100 -0.022 0.000 0.983 379 G HN 1.691 nan 8.290 nan 0.000 0.555 380 A N 0.041 122.875 122.820 0.022 0.000 2.147 380 A HA 0.571 4.891 4.320 0.000 0.000 0.211 380 A C 1.363 178.962 177.584 0.026 0.000 1.160 380 A CA 1.547 53.599 52.037 0.025 0.000 0.781 380 A CB -0.182 18.839 19.000 0.034 0.000 0.842 380 A HN 0.587 nan 8.150 nan 0.000 0.475 381 M N 0.781 120.405 119.600 0.040 0.000 2.217 381 M HA 0.427 4.907 4.480 0.000 0.000 0.354 381 M C -0.918 175.432 176.300 0.084 0.000 1.225 381 M CA -0.118 55.233 55.300 0.083 0.000 1.137 381 M CB 0.516 33.227 32.600 0.184 0.000 1.576 381 M HN -0.020 nan 8.290 nan 0.000 0.461 382 L N 3.688 124.978 121.223 0.112 0.000 2.528 382 L HA 0.333 4.673 4.340 0.000 0.000 0.267 382 L C -1.252 175.728 176.870 0.184 0.000 0.961 382 L CA -0.166 54.744 54.840 0.117 0.000 0.866 382 L CB 1.423 43.514 42.059 0.054 0.000 1.248 382 L HN 0.805 nan 8.230 nan 0.000 0.404 383 H N 1.774 120.892 119.070 0.080 0.000 3.172 383 H HA 0.520 5.076 4.556 0.000 0.000 0.322 383 H C -1.069 174.236 175.328 -0.038 0.000 1.003 383 H CA -0.384 55.624 56.048 -0.066 0.000 1.466 383 H CB 1.076 30.645 29.762 -0.321 0.000 1.673 383 H HN 0.459 nan 8.280 nan 0.000 0.512 384 D N 2.631 122.884 120.400 -0.244 0.000 2.354 384 D HA 0.429 5.069 4.640 0.000 0.000 0.247 384 D C -0.344 175.686 176.300 -0.451 0.000 1.138 384 D CA -0.259 53.601 54.000 -0.233 0.000 0.958 384 D CB 1.736 42.519 40.800 -0.028 0.000 1.144 384 D HN 0.244 nan 8.370 nan 0.000 0.458 385 V N 1.395 121.142 119.914 -0.278 0.000 2.637 385 V HA 0.151 4.271 4.120 0.000 0.000 0.274 385 V C -0.732 175.284 176.094 -0.130 0.000 1.004 385 V CA -0.733 61.446 62.300 -0.203 0.000 0.894 385 V CB 1.675 33.399 31.823 -0.166 0.000 1.046 385 V HN 0.262 nan 8.190 nan 0.000 0.467 386 V N 5.367 125.222 119.914 -0.099 0.000 2.311 386 V HA 0.457 4.577 4.120 0.000 0.000 0.275 386 V C 0.348 176.415 176.094 -0.046 0.000 1.022 386 V CA -0.417 61.841 62.300 -0.070 0.000 0.830 386 V CB 1.446 33.236 31.823 -0.055 0.000 1.012 386 V HN 0.685 nan 8.190 nan 0.000 0.452 387 M N 3.281 122.860 119.600 -0.035 0.000 2.242 387 M HA 0.517 4.997 4.480 0.000 0.000 0.344 387 M C 1.044 177.328 176.300 -0.027 0.000 1.140 387 M CA 0.927 56.209 55.300 -0.031 0.000 1.160 387 M CB 0.627 33.214 32.600 -0.021 0.000 1.491 387 M HN 0.942 nan 8.290 nan 0.000 0.459 388 G N 1.280 110.057 108.800 -0.037 0.000 2.593 388 G HA2 -0.158 3.802 3.960 0.000 0.000 0.237 388 G HA3 -0.158 3.802 3.960 0.000 0.000 0.237 388 G C -0.332 174.552 174.900 -0.027 0.000 1.312 388 G CA -0.325 44.754 45.100 -0.035 0.000 0.896 388 G HN 1.166 nan 8.290 nan 0.000 0.574 389 V N -0.734 119.168 119.914 -0.020 0.000 2.655 389 V HA 0.480 4.600 4.120 0.000 0.000 0.300 389 V C 0.025 176.113 176.094 -0.010 0.000 1.044 389 V CA 0.118 62.409 62.300 -0.015 0.000 1.095 389 V CB 1.068 32.884 31.823 -0.012 0.000 0.952 389 V HN 0.834 nan 8.190 nan 0.000 0.485 390 P HA -0.128 nan 4.420 nan 0.000 0.223 390 P C 0.860 178.162 177.300 0.003 0.000 1.144 390 P CA 1.243 64.341 63.100 -0.004 0.000 0.783 390 P CB 0.313 32.012 31.700 -0.003 0.000 0.771 391 E N -0.146 120.055 120.200 0.001 0.000 2.478 391 E HA -0.062 4.288 4.350 0.000 0.000 0.198 391 E C 1.673 178.280 176.600 0.011 0.000 1.046 391 E CA 0.511 56.913 56.400 0.004 0.000 0.870 391 E CB -0.974 28.724 29.700 -0.003 0.000 0.818 391 E HN 0.471 nan 8.360 nan 0.000 0.527 392 N N -0.085 118.621 118.700 0.010 0.000 2.309 392 N HA -0.072 4.668 4.740 0.000 0.000 0.182 392 N C 0.316 175.840 175.510 0.023 0.000 1.018 392 N CA -0.011 53.049 53.050 0.017 0.000 0.876 392 N CB 0.269 38.761 38.487 0.009 0.000 0.972 392 N HN 0.017 nan 8.380 nan 0.000 0.434 393 V N 2.499 122.426 119.914 0.022 0.000 2.557 393 V HA -0.013 4.107 4.120 0.000 0.000 0.301 393 V C -0.088 176.060 176.094 0.090 0.000 1.026 393 V CA 0.475 62.800 62.300 0.043 0.000 1.137 393 V CB -0.082 31.782 31.823 0.070 0.000 0.917 393 V HN 0.075 nan 8.190 nan 0.000 0.484 394 L N 5.735 127.042 121.223 0.140 0.000 2.331 394 L HA 0.549 4.889 4.340 0.000 0.000 0.268 394 L C 0.033 177.042 176.870 0.232 0.000 1.015 394 L CA -1.048 53.879 54.840 0.146 0.000 0.807 394 L CB 1.206 43.328 42.059 0.105 0.000 1.293 394 L HN 0.442 nan 8.230 nan 0.000 0.451 395 Q N 2.026 121.891 119.800 0.108 0.000 2.392 395 Q HA 0.204 4.544 4.340 0.000 0.000 0.262 395 Q C -2.230 173.816 176.000 0.076 0.000 1.003 395 Q CA -1.563 54.273 55.803 0.056 0.000 0.888 395 Q CB 0.296 29.045 28.738 0.019 0.000 1.260 395 Q HN 0.247 nan 8.270 nan 0.000 0.435 396 P HA 0.058 nan 4.420 nan 0.000 0.274 396 P C -0.490 176.892 177.300 0.137 0.000 1.237 396 P CA -0.169 62.934 63.100 0.006 0.000 0.793 396 P CB 0.884 32.463 31.700 -0.201 0.000 0.977 397 T N 0.568 115.254 114.554 0.221 0.000 2.841 397 T HA 0.177 4.527 4.350 0.000 0.000 0.283 397 T C -0.642 174.243 174.700 0.309 0.000 1.000 397 T CA -0.456 61.819 62.100 0.290 0.000 0.977 397 T CB 0.182 69.246 68.868 0.327 0.000 0.979 397 T HN 0.365 nan 8.240 nan 0.000 0.446 398 H N 6.670 125.900 119.070 0.268 0.000 2.878 398 H HA 0.219 4.775 4.556 0.000 0.000 0.290 398 H C -1.571 173.964 175.328 0.344 0.000 1.065 398 H CA -1.769 54.449 56.048 0.284 0.000 1.477 398 H CB 1.759 31.717 29.762 0.327 0.000 1.484 398 H HN 0.437 nan 8.280 nan 0.000 0.504 399 P HA -0.146 nan 4.420 nan 0.000 0.223 399 P C 1.279 178.938 177.300 0.598 0.000 1.144 399 P CA 0.586 63.929 63.100 0.405 0.000 0.783 399 P CB 0.624 32.377 31.700 0.088 0.000 0.771 400 V N -1.457 118.830 119.914 0.622 0.000 2.374 400 V HA -0.125 3.995 4.120 0.000 0.000 0.241 400 V C 2.316 178.633 176.094 0.372 0.000 1.034 400 V CA 1.552 64.036 62.300 0.307 0.000 1.037 400 V CB -1.256 30.522 31.823 -0.076 0.000 0.682 400 V HN -0.028 nan 8.190 nan 0.000 0.463 401 Y N -0.412 120.195 120.300 0.511 0.000 2.503 401 Y HA 0.203 4.753 4.550 0.000 0.000 0.278 401 Y C 1.462 177.596 175.900 0.390 0.000 1.111 401 Y CA 0.407 58.742 58.100 0.392 0.000 1.270 401 Y CB -0.063 38.439 38.460 0.070 0.000 1.063 401 Y HN 0.399 nan 8.280 nan 0.000 0.548 402 N N 0.878 119.886 118.700 0.513 0.000 2.740 402 N HA -0.202 4.538 4.740 0.000 0.000 0.248 402 N C -0.909 174.563 175.510 -0.062 0.000 1.062 402 N CA 0.937 54.089 53.050 0.169 0.000 0.704 402 N CB -1.484 36.899 38.487 -0.174 0.000 0.968 402 N HN 0.618 nan 8.380 nan 0.000 0.547 403 I N -4.310 116.366 120.570 0.177 0.000 2.969 403 I HA 0.729 4.899 4.170 0.000 0.000 0.307 403 I C 0.993 177.280 176.117 0.284 0.000 1.149 403 I CA -1.037 60.372 61.300 0.183 0.000 1.008 403 I CB 1.668 39.750 38.000 0.137 0.000 1.232 403 I HN 0.008 nan 8.210 nan 0.000 0.435 404 G N 3.023 111.980 108.800 0.261 0.000 2.265 404 G HA2 0.218 4.178 3.960 0.000 0.000 0.240 404 G HA3 0.218 4.178 3.960 0.000 0.000 0.240 404 G C -1.869 173.155 174.900 0.206 0.000 1.270 404 G CA -0.585 44.639 45.100 0.208 0.000 0.901 404 G HN 0.622 nan 8.290 nan 0.000 0.507 405 P HA -0.179 nan 4.420 nan 0.000 0.217 405 P C 1.622 179.030 177.300 0.180 0.000 1.151 405 P CA 1.668 64.933 63.100 0.275 0.000 0.849 405 P CB 0.174 31.994 31.700 0.199 0.000 0.787 406 D N -0.427 120.046 120.400 0.122 0.000 2.117 406 D HA -0.187 4.453 4.640 0.000 0.000 0.197 406 D C 1.445 177.794 176.300 0.082 0.000 0.987 406 D CA 1.212 55.265 54.000 0.087 0.000 0.829 406 D CB -0.651 40.188 40.800 0.064 0.000 0.961 406 D HN 0.117 nan 8.370 nan 0.000 0.460 407 K N 0.853 121.305 120.400 0.085 0.000 2.097 407 K HA -0.033 4.287 4.320 0.000 0.000 0.206 407 K C 2.510 179.136 176.600 0.042 0.000 1.049 407 K CA 0.318 56.650 56.287 0.075 0.000 0.933 407 K CB -0.718 31.827 32.500 0.075 0.000 0.717 407 K HN 0.199 nan 8.250 nan 0.000 0.442 408 V N 1.887 121.808 119.914 0.011 0.000 2.270 408 V HA -0.210 3.910 4.120 0.000 0.000 0.245 408 V C 2.411 178.479 176.094 -0.043 0.000 1.043 408 V CA 1.505 63.738 62.300 -0.111 0.000 1.014 408 V CB -0.415 31.319 31.823 -0.150 0.000 0.645 408 V HN 0.160 nan 8.190 nan 0.000 0.447 409 I N -0.207 120.386 120.570 0.037 0.000 2.208 409 I HA -0.348 3.822 4.170 0.000 0.000 0.245 409 I C 2.682 178.817 176.117 0.031 0.000 1.097 409 I CA 2.050 63.377 61.300 0.046 0.000 1.363 409 I CB -0.420 37.621 38.000 0.069 0.000 1.051 409 I HN 0.415 nan 8.210 nan 0.000 0.413 410 Q N 0.889 120.717 119.800 0.047 0.000 2.084 410 Q HA -0.220 4.120 4.340 0.000 0.000 0.202 410 Q C 2.322 178.331 176.000 0.015 0.000 0.978 410 Q CA 1.919 57.758 55.803 0.060 0.000 0.844 410 Q CB -0.061 28.742 28.738 0.108 0.000 0.898 410 Q HN 0.556 nan 8.270 nan 0.000 0.426 411 A N 0.323 123.157 122.820 0.024 0.000 1.873 411 A HA -0.172 4.148 4.320 0.000 0.000 0.215 411 A C 2.287 179.864 177.584 -0.011 0.000 1.186 411 A CA 1.995 53.990 52.037 -0.070 0.000 0.616 411 A CB -1.213 17.861 19.000 0.124 0.000 0.823 411 A HN 0.664 nan 8.150 nan 0.000 0.442 412 T N -3.009 111.547 114.554 0.003 0.000 2.746 412 T HA -0.152 4.198 4.350 0.000 0.000 0.267 412 T C 1.806 176.513 174.700 0.012 0.000 1.039 412 T CA 2.227 64.343 62.100 0.027 0.000 1.142 412 T CB -1.097 67.764 68.868 -0.011 0.000 0.866 412 T HN 0.299 nan 8.240 nan 0.000 0.444 413 T N 0.688 115.231 114.554 -0.017 0.000 2.746 413 T HA -0.092 4.258 4.350 0.000 0.000 0.267 413 T C 1.685 176.328 174.700 -0.095 0.000 1.039 413 T CA 1.737 63.817 62.100 -0.033 0.000 1.142 413 T CB -0.573 68.286 68.868 -0.015 0.000 0.866 413 T HN 0.768 nan 8.240 nan 0.000 0.444 414 H N 0.413 119.314 119.070 -0.281 0.000 2.293 414 H HA -0.015 4.541 4.556 0.000 0.000 0.300 414 H C 1.718 176.786 175.328 -0.434 0.000 1.082 414 H CA 1.667 57.433 56.048 -0.470 0.000 1.308 414 H CB -0.582 28.588 29.762 -0.986 0.000 1.375 414 H HN 0.409 nan 8.280 nan 0.000 0.495 415 F N -0.089 119.701 119.950 -0.267 0.000 2.451 415 F HA -0.049 4.478 4.527 0.000 0.000 0.299 415 F C 2.143 177.832 175.800 -0.185 0.000 1.101 415 F CA 0.361 58.226 58.000 -0.225 0.000 1.436 415 F CB -0.040 38.886 39.000 -0.124 0.000 1.074 415 F HN 0.167 nan 8.300 nan 0.000 0.553 416 L N -0.379 120.834 121.223 -0.017 0.000 2.465 416 L HA -0.167 4.173 4.340 0.000 0.000 0.224 416 L C 2.028 178.854 176.870 -0.074 0.000 1.145 416 L CA 0.838 55.662 54.840 -0.026 0.000 0.834 416 L CB -0.449 41.599 42.059 -0.019 0.000 0.944 416 L HN 0.236 nan 8.230 nan 0.000 0.451 417 Q N -0.146 119.559 119.800 -0.158 0.000 2.230 417 Q HA -0.086 4.254 4.340 0.000 0.000 0.202 417 Q C 0.251 176.175 176.000 -0.127 0.000 0.963 417 Q CA 0.825 56.528 55.803 -0.166 0.000 0.866 417 Q CB 0.107 28.680 28.738 -0.275 0.000 0.931 417 Q HN 0.262 nan 8.270 nan 0.000 0.452 418 K N 1.381 121.712 120.400 -0.116 0.000 2.118 418 K HA 0.235 4.555 4.320 0.000 0.000 0.267 418 K C -2.365 174.222 176.600 -0.021 0.000 0.991 418 K CA -2.017 54.240 56.287 -0.050 0.000 0.916 418 K CB 0.586 33.091 32.500 0.007 0.000 1.041 418 K HN -0.087 nan 8.250 nan 0.000 0.455 419 P HA 0.161 nan 4.420 nan 0.000 0.281 419 P C -0.656 176.628 177.300 -0.027 0.000 1.264 419 P CA -0.630 62.458 63.100 -0.021 0.000 0.824 419 P CB 0.906 32.593 31.700 -0.022 0.000 1.092 420 V N 3.349 123.241 119.914 -0.037 0.000 2.529 420 V HA 0.058 4.178 4.120 0.000 0.000 0.292 420 V C -1.782 174.248 176.094 -0.106 0.000 1.028 420 V CA -0.882 61.380 62.300 -0.064 0.000 1.074 420 V CB -0.531 31.259 31.823 -0.055 0.000 0.958 420 V HN 0.568 nan 8.190 nan 0.000 0.481 421 P HA 0.043 nan 4.420 nan 0.000 0.260 421 P C 0.943 178.038 177.300 -0.342 0.000 1.185 421 P CA 0.531 63.491 63.100 -0.234 0.000 0.763 421 P CB 0.619 32.131 31.700 -0.314 0.000 0.776 422 G N 2.656 111.343 108.800 -0.188 0.000 2.603 422 G HA2 0.102 4.062 3.960 0.000 0.000 0.214 422 G HA3 0.102 4.062 3.960 0.000 0.000 0.214 422 G C 0.245 175.143 174.900 -0.003 0.000 1.140 422 G CA -0.041 44.989 45.100 -0.117 0.000 0.800 422 G HN 0.562 nan 8.290 nan 0.000 0.533 423 F N 0.000 119.952 119.950 0.004 0.000 2.286 423 F HA 0.000 4.527 4.527 0.000 0.000 0.279 423 F CA 0.000 57.991 58.000 -0.015 0.000 1.383 423 F CB 0.000 38.977 39.000 -0.039 0.000 1.145 423 F HN 0.000 nan 8.300 nan 0.000 0.574