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 3fvm_1_A DATA FIRST_RESID 19 DATA SEQUENCE SHMKMSFRWY GKKDPVTLEE IKAIPGMQGI VTAVYDVPVG QAWPLENILE DATA SEQUENCE LKKMVEEAGL EITVIESIPV HEDIKQGKPN RDALIENYKT SIRNVGAAGI DATA SEQUENCE PVVCYNFMPV FDWTRSDLHH PLPDGSTSLA FLKSDLAGVD PXXXXXXXXX DATA SEQUENCE XXXXXSKEEM KAIIENYRQN ISEEDLWANL EYFIKAILPT AEEAGVKMAI DATA SEQUENCE HPDDPPYGIF GLPRIITGQE AVERFLNLYD SEHNGITMCV GSYASDPKND DATA SEQUENCE VLAMTEYALK RNRINFMHTR NVTAGAWGFQ ETAHLSQAGD IDMNAVVKLL DATA SEQUENCE VDYDWQGSLR PDHGRRIWGD QTKTPGYGLY DRALGATYFN GLYEANMRAA DATA SEQUENCE GKTPDFGIKA KTV 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 19 S HA 0.000 nan 4.470 nan 0.000 0.327 19 S C 0.000 174.667 174.600 0.111 0.000 1.055 19 S CA 0.000 58.239 58.200 0.066 0.000 1.107 19 S CB 0.000 63.263 63.200 0.105 0.000 0.593 20 H N 1.164 120.209 119.070 -0.042 0.000 2.581 20 H HA 0.522 5.077 4.556 -0.002 0.000 0.308 20 H C -0.341 174.884 175.328 -0.170 0.000 1.040 20 H CA -0.720 55.296 56.048 -0.052 0.000 1.231 20 H CB 0.887 30.620 29.762 -0.048 0.000 1.396 20 H HN 0.426 nan 8.280 nan 0.000 0.467 21 M N 4.761 124.240 119.600 -0.203 0.000 2.084 21 M HA 0.203 4.682 4.480 -0.002 0.000 0.351 21 M C -1.113 175.076 176.300 -0.184 0.000 1.240 21 M CA -0.395 54.729 55.300 -0.294 0.000 1.083 21 M CB 0.394 32.815 32.600 -0.297 0.000 1.593 21 M HN 0.602 nan 8.290 nan 0.000 0.463 22 K N 5.351 125.685 120.400 -0.111 0.000 2.184 22 K HA 0.216 4.535 4.320 -0.002 0.000 0.259 22 K C -0.308 176.324 176.600 0.053 0.000 1.119 22 K CA -0.449 55.840 56.287 0.004 0.000 0.991 22 K CB 0.114 32.632 32.500 0.031 0.000 1.522 22 K HN 0.642 nan 8.250 nan 0.000 0.405 23 M N 2.334 121.977 119.600 0.071 0.000 2.330 23 M HA -0.136 4.343 4.480 -0.002 0.000 0.436 23 M C -0.508 175.894 176.300 0.170 0.000 1.536 23 M CA 1.098 56.484 55.300 0.143 0.000 0.842 23 M CB -0.373 32.365 32.600 0.229 0.000 2.060 23 M HN 0.446 nan 8.290 nan 0.000 0.511 24 S N 3.645 119.462 115.700 0.195 0.000 2.745 24 S HA 0.846 5.315 4.470 -0.002 0.000 0.306 24 S C -1.348 173.445 174.600 0.323 0.000 1.137 24 S CA -0.688 57.648 58.200 0.227 0.000 0.900 24 S CB 1.602 64.914 63.200 0.186 0.000 1.176 24 S HN 0.581 nan 8.310 nan 0.000 0.520 25 F N 0.810 120.832 119.950 0.121 0.000 2.615 25 F HA 0.443 4.969 4.527 -0.002 0.000 0.312 25 F C -0.447 175.454 175.800 0.168 0.000 1.119 25 F CA -0.610 57.468 58.000 0.130 0.000 0.979 25 F CB 1.404 40.473 39.000 0.115 0.000 1.266 25 F HN 0.425 nan 8.300 nan 0.000 0.444 26 R N 3.383 123.865 120.500 -0.029 0.000 2.390 26 R HA 0.274 4.613 4.340 -0.002 0.000 0.291 26 R C -1.772 174.693 176.300 0.275 0.000 1.070 26 R CA -0.264 55.890 56.100 0.090 0.000 1.014 26 R CB 0.851 31.156 30.300 0.009 0.000 1.007 26 R HN 0.691 nan 8.270 nan 0.000 0.466 27 W N 4.462 125.771 121.300 0.015 0.000 2.883 27 W HA 0.255 4.914 4.660 -0.002 0.000 0.335 27 W C -1.296 175.216 176.519 -0.011 0.000 1.083 27 W CA -0.889 56.518 57.345 0.104 0.000 1.233 27 W CB 0.893 30.444 29.460 0.151 0.000 1.412 27 W HN 0.602 nan 8.180 nan 0.000 0.490 28 Y N 5.171 125.122 120.300 -0.582 0.000 2.495 28 Y HA 0.389 4.939 4.550 -0.001 0.000 0.293 28 Y C 1.408 176.856 175.900 -0.753 0.000 1.186 28 Y CA 0.792 58.582 58.100 -0.517 0.000 1.266 28 Y CB -0.075 38.099 38.460 -0.477 0.000 1.101 28 Y HN 0.714 nan 8.280 nan 0.000 0.517 29 G N 0.374 108.213 108.800 -1.602 0.000 2.760 29 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.246 29 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.246 29 G C 0.719 175.027 174.900 -0.986 0.000 1.359 29 G CA -0.068 44.168 45.100 -1.440 0.000 0.861 29 G HN 0.292 nan 8.290 nan 0.000 0.541 30 K N 0.373 120.615 120.400 -0.265 0.000 2.293 30 K HA -0.180 4.139 4.320 -0.002 0.000 0.204 30 K C 2.244 178.875 176.600 0.050 0.000 1.045 30 K CA 2.152 58.499 56.287 0.101 0.000 0.933 30 K CB -0.276 32.289 32.500 0.109 0.000 0.736 30 K HN 0.593 nan 8.250 nan 0.000 0.463 31 K N -0.334 120.023 120.400 -0.070 0.000 2.417 31 K HA 0.072 4.391 4.320 -0.002 0.000 0.196 31 K C -0.073 176.489 176.600 -0.063 0.000 1.023 31 K CA -0.136 56.118 56.287 -0.054 0.000 1.122 31 K CB 0.297 32.747 32.500 -0.084 0.000 0.850 31 K HN -0.072 nan 8.250 nan 0.000 0.521 32 D N 2.595 122.961 120.400 -0.056 0.000 2.351 32 D HA 0.071 4.710 4.640 -0.002 0.000 0.251 32 D C -1.327 175.044 176.300 0.119 0.000 1.137 32 D CA -2.255 51.750 54.000 0.007 0.000 0.879 32 D CB 1.553 42.359 40.800 0.011 0.000 1.181 32 D HN -0.008 nan 8.370 nan 0.000 0.448 33 P HA -0.043 nan 4.420 nan 0.000 0.229 33 P C 0.386 177.766 177.300 0.133 0.000 1.160 33 P CA 0.111 63.263 63.100 0.086 0.000 0.777 33 P CB 0.353 32.077 31.700 0.040 0.000 0.814 34 V N 2.011 122.043 119.914 0.196 0.000 2.455 34 V HA 0.143 4.262 4.120 -0.002 0.000 0.273 34 V C 1.077 177.382 176.094 0.351 0.000 1.045 34 V CA 0.067 62.515 62.300 0.247 0.000 0.976 34 V CB 0.570 32.589 31.823 0.328 0.000 0.993 34 V HN 0.238 nan 8.190 nan 0.000 0.475 35 T N 3.091 117.759 114.554 0.190 0.000 2.944 35 T HA 0.523 4.872 4.350 -0.002 0.000 0.284 35 T C 0.886 175.525 174.700 -0.102 0.000 1.010 35 T CA -0.761 61.405 62.100 0.110 0.000 1.025 35 T CB 1.357 70.267 68.868 0.071 0.000 1.079 35 T HN 0.209 nan 8.240 nan 0.000 0.516 36 L N 0.810 121.850 121.223 -0.304 0.000 2.156 36 L HA 0.202 4.541 4.340 -0.002 0.000 0.208 36 L C 3.351 180.096 176.870 -0.208 0.000 1.095 36 L CA 1.774 56.376 54.840 -0.397 0.000 0.770 36 L CB -1.723 39.987 42.059 -0.583 0.000 0.914 36 L HN 0.965 nan 8.230 nan 0.000 0.439 37 E N 1.091 121.211 120.200 -0.134 0.000 2.065 37 E HA -0.317 4.032 4.350 -0.002 0.000 0.201 37 E C 2.007 178.565 176.600 -0.070 0.000 1.016 37 E CA 2.031 58.384 56.400 -0.078 0.000 0.818 37 E CB -0.895 nan 29.700 nan 0.000 0.749 37 E HN 0.737 nan 8.360 nan 0.000 0.453 38 E N -0.171 119.994 120.200 -0.059 0.000 2.017 38 E HA -0.055 4.294 4.350 -0.002 0.000 0.193 38 E C 2.350 178.878 176.600 -0.121 0.000 0.997 38 E CA 1.122 57.491 56.400 -0.053 0.000 0.804 38 E CB -0.265 29.428 29.700 -0.012 0.000 0.757 38 E HN 0.572 nan 8.360 nan 0.000 0.448 39 I N 1.282 121.751 120.570 -0.168 0.000 2.315 39 I HA -0.291 3.878 4.170 -0.002 0.000 0.251 39 I C 2.424 178.411 176.117 -0.217 0.000 1.125 39 I CA 1.039 62.173 61.300 -0.277 0.000 1.392 39 I CB -0.266 37.609 38.000 -0.208 0.000 1.065 39 I HN 0.046 nan 8.210 nan 0.000 0.424 40 K N 1.967 122.279 120.400 -0.148 0.000 2.097 40 K HA -0.056 4.263 4.320 -0.002 0.000 0.205 40 K C 1.879 178.435 176.600 -0.074 0.000 1.050 40 K CA 1.622 57.850 56.287 -0.098 0.000 0.938 40 K CB -0.347 32.101 32.500 -0.087 0.000 0.718 40 K HN 0.242 nan 8.250 nan 0.000 0.442 41 A N 0.377 123.151 122.820 -0.076 0.000 2.209 41 A HA 0.143 4.462 4.320 -0.002 0.000 0.212 41 A C 0.596 178.154 177.584 -0.044 0.000 1.158 41 A CA 0.138 52.146 52.037 -0.048 0.000 0.742 41 A CB -0.628 18.353 19.000 -0.032 0.000 0.790 41 A HN 0.277 nan 8.150 nan 0.000 0.472 42 I N 1.467 121.993 120.570 -0.074 0.000 2.416 42 I HA 0.164 4.333 4.170 -0.002 0.000 0.288 42 I C -2.199 173.903 176.117 -0.024 0.000 1.051 42 I CA -2.102 59.163 61.300 -0.058 0.000 1.375 42 I CB 1.127 39.051 38.000 -0.127 0.000 1.407 42 I HN 0.026 nan 8.210 nan 0.000 0.516 43 P HA 0.035 nan 4.420 nan 0.000 0.266 43 P C 0.854 178.144 177.300 -0.017 0.000 1.195 43 P CA 0.471 63.550 63.100 -0.036 0.000 0.768 43 P CB 0.607 32.265 31.700 -0.071 0.000 0.838 44 G N 1.360 110.166 108.800 0.011 0.000 2.228 44 G HA2 -0.341 3.618 3.960 -0.002 0.000 0.270 44 G HA3 -0.341 3.618 3.960 -0.002 0.000 0.270 44 G C 0.285 175.340 174.900 0.259 0.000 0.976 44 G CA 0.397 45.610 45.100 0.188 0.000 0.636 44 G HN 0.566 nan 8.290 nan 0.000 0.542 45 M N 1.445 121.128 119.600 0.139 0.000 2.246 45 M HA 0.433 4.912 4.480 -0.002 0.000 0.350 45 M C 1.265 177.628 176.300 0.106 0.000 1.406 45 M CA 0.743 56.116 55.300 0.120 0.000 1.089 45 M CB 0.647 33.264 32.600 0.028 0.000 1.782 45 M HN 0.366 nan 8.290 nan 0.000 0.457 46 Q N 3.172 123.045 119.800 0.121 0.000 2.619 46 Q HA 0.328 4.667 4.340 -0.002 0.000 0.230 46 Q C 0.668 176.712 176.000 0.075 0.000 0.871 46 Q CA 0.348 56.205 55.803 0.090 0.000 0.934 46 Q CB 0.218 29.014 28.738 0.096 0.000 1.183 46 Q HN 0.854 nan 8.270 nan 0.000 0.631 47 G N 0.965 109.823 108.800 0.097 0.000 2.425 47 G HA2 0.569 4.528 3.960 -0.002 0.000 0.302 47 G HA3 0.569 4.528 3.960 -0.002 0.000 0.302 47 G C -1.158 173.814 174.900 0.121 0.000 1.159 47 G CA -0.408 44.744 45.100 0.087 0.000 0.865 47 G HN 0.076 nan 8.290 nan 0.000 0.515 48 I N 0.314 120.946 120.570 0.104 0.000 2.750 48 I HA 0.555 4.724 4.170 -0.002 0.000 0.308 48 I C -0.724 175.475 176.117 0.137 0.000 1.016 48 I CA -0.883 60.510 61.300 0.155 0.000 1.098 48 I CB 2.493 40.572 38.000 0.132 0.000 1.279 48 I HN 0.192 nan 8.210 nan 0.000 0.454 49 V N 4.870 124.887 119.914 0.172 0.000 2.482 49 V HA 0.571 4.690 4.120 -0.002 0.000 0.295 49 V C -0.335 175.817 176.094 0.096 0.000 1.026 49 V CA -0.270 62.093 62.300 0.104 0.000 0.856 49 V CB 1.518 33.420 31.823 0.131 0.000 1.001 49 V HN 0.829 nan 8.190 nan 0.000 0.424 50 T N 3.076 117.668 114.554 0.063 0.000 2.762 50 T HA 0.900 5.249 4.350 -0.002 0.000 0.301 50 T C -1.342 173.328 174.700 -0.051 0.000 1.299 50 T CA 0.329 62.440 62.100 0.018 0.000 1.005 50 T CB 2.064 71.013 68.868 0.136 0.000 1.377 50 T HN 1.135 nan 8.240 nan 0.000 0.504 51 A N 0.868 123.549 122.820 -0.231 0.000 2.594 51 A HA 0.789 5.108 4.320 -0.002 0.000 0.291 51 A C -1.254 175.796 177.584 -0.891 0.000 1.105 51 A CA -0.543 51.218 52.037 -0.460 0.000 0.694 51 A CB 1.354 20.003 19.000 -0.584 0.000 1.291 51 A HN 0.734 nan 8.150 nan 0.000 0.410 52 V N 0.521 119.773 119.914 -1.104 0.000 2.546 52 V HA 0.342 4.461 4.120 -0.002 0.000 0.284 52 V C -0.975 174.501 176.094 -1.030 0.000 1.050 52 V CA 0.221 61.850 62.300 -1.118 0.000 0.981 52 V CB 0.659 31.489 31.823 -1.655 0.000 0.990 52 V HN 0.743 nan 8.190 nan 0.000 0.474 53 Y N 3.286 123.405 120.300 -0.302 0.000 2.517 53 Y HA 0.329 4.878 4.550 -0.001 0.000 0.330 53 Y C 0.406 176.227 175.900 -0.131 0.000 0.917 53 Y CA -1.037 56.966 58.100 -0.161 0.000 1.131 53 Y CB 0.449 38.843 38.460 -0.110 0.000 1.175 53 Y HN 0.869 nan 8.280 nan 0.000 0.620 54 D N -2.539 117.821 120.400 -0.066 0.000 2.215 54 D HA 0.008 4.647 4.640 -0.002 0.000 0.436 54 D C -0.186 176.088 176.300 -0.042 0.000 1.007 54 D CA 0.090 54.065 54.000 -0.042 0.000 0.958 54 D CB -0.324 40.442 40.800 -0.057 0.000 1.469 54 D HN 0.030 nan 8.370 nan 0.000 0.496 55 V N 2.121 121.982 119.914 -0.088 0.000 2.455 55 V HA 0.346 4.465 4.120 -0.002 0.000 0.273 55 V C -1.331 174.824 176.094 0.102 0.000 1.045 55 V CA -1.096 61.208 62.300 0.007 0.000 0.976 55 V CB 1.589 33.423 31.823 0.019 0.000 0.993 55 V HN -0.218 nan 8.190 nan 0.000 0.475 56 P HA -0.081 nan 4.420 nan 0.000 0.216 56 P C 0.700 178.100 177.300 0.167 0.000 1.150 56 P CA 1.888 65.058 63.100 0.116 0.000 0.843 56 P CB 0.314 32.069 31.700 0.092 0.000 0.787 57 V N -3.614 116.430 119.914 0.216 0.000 6.763 57 V HA 0.108 4.227 4.120 -0.002 0.000 0.070 57 V C 1.653 177.911 176.094 0.274 0.000 0.900 57 V CA 0.694 63.151 62.300 0.263 0.000 0.567 57 V CB -0.672 31.291 31.823 0.234 0.000 0.884 57 V HN 0.013 nan 8.190 nan 0.000 0.740 58 G N 0.636 109.589 108.800 0.255 0.000 2.598 58 G HA2 0.070 4.029 3.960 -0.002 0.000 0.215 58 G HA3 0.070 4.029 3.960 -0.002 0.000 0.215 58 G C 0.560 175.530 174.900 0.116 0.000 1.131 58 G CA 0.631 45.838 45.100 0.177 0.000 0.785 58 G HN 0.633 nan 8.290 nan 0.000 0.539 59 Q N -0.409 119.468 119.800 0.128 0.000 2.396 59 Q HA 0.556 4.895 4.340 -0.002 0.000 0.221 59 Q C 0.474 176.575 176.000 0.168 0.000 1.025 59 Q CA -0.463 55.409 55.803 0.114 0.000 0.946 59 Q CB 1.016 29.813 28.738 0.098 0.000 1.224 59 Q HN 0.220 nan 8.270 nan 0.000 0.539 60 A N 0.618 123.519 122.820 0.135 0.000 2.445 60 A HA 0.109 4.428 4.320 -0.002 0.000 0.242 60 A C -1.261 176.496 177.584 0.288 0.000 1.075 60 A CA -0.088 52.038 52.037 0.149 0.000 0.777 60 A CB 0.144 19.196 19.000 0.087 0.000 1.013 60 A HN 0.585 nan 8.150 nan 0.000 0.493 61 W N 2.241 123.512 121.300 -0.049 0.000 2.317 61 W HA 0.459 5.117 4.660 -0.002 0.000 0.327 61 W C -2.408 174.083 176.519 -0.047 0.000 1.036 61 W CA -2.389 54.922 57.345 -0.058 0.000 1.419 61 W CB 0.486 29.890 29.460 -0.094 0.000 1.253 61 W HN 0.400 nan 8.180 nan 0.000 0.392 62 P HA 0.014 nan 4.420 nan 0.000 0.271 62 P C 1.360 178.671 177.300 0.018 0.000 1.220 62 P CA -0.018 63.105 63.100 0.037 0.000 0.768 62 P CB 0.908 32.609 31.700 0.002 0.000 0.848 63 L N 2.222 123.462 121.223 0.028 0.000 2.051 63 L HA -0.295 4.044 4.340 -0.002 0.000 0.214 63 L C 1.926 178.795 176.870 -0.003 0.000 1.076 63 L CA 1.840 56.692 54.840 0.019 0.000 0.758 63 L CB -0.327 41.743 42.059 0.019 0.000 0.890 63 L HN 0.388 nan 8.230 nan 0.000 0.433 64 E N 0.236 120.432 120.200 -0.007 0.000 2.208 64 E HA -0.264 4.084 4.350 -0.002 0.000 0.202 64 E C 1.690 178.269 176.600 -0.035 0.000 1.014 64 E CA 1.673 58.063 56.400 -0.015 0.000 0.819 64 E CB -0.313 29.379 29.700 -0.013 0.000 0.735 64 E HN 0.548 nan 8.360 nan 0.000 0.469 65 N N -1.097 117.565 118.700 -0.063 0.000 2.395 65 N HA 0.030 4.769 4.740 -0.002 0.000 0.175 65 N C 1.678 177.109 175.510 -0.132 0.000 1.029 65 N CA 0.909 53.887 53.050 -0.121 0.000 0.897 65 N CB 0.120 38.483 38.487 -0.207 0.000 0.991 65 N HN 0.372 nan 8.380 nan 0.000 0.441 66 I N -1.916 118.604 120.570 -0.085 0.000 2.810 66 I HA 0.129 4.298 4.170 -0.002 0.000 0.262 66 I C 1.532 177.641 176.117 -0.013 0.000 1.131 66 I CA 0.689 61.953 61.300 -0.059 0.000 1.453 66 I CB -0.221 37.779 38.000 0.000 0.000 1.161 66 I HN -0.094 nan 8.210 nan 0.000 0.444 67 L N 1.517 122.738 121.223 -0.002 0.000 2.043 67 L HA -0.216 4.123 4.340 -0.002 0.000 0.212 67 L C 2.649 179.528 176.870 0.016 0.000 1.075 67 L CA 2.287 57.133 54.840 0.010 0.000 0.752 67 L CB -0.820 41.243 42.059 0.008 0.000 0.891 67 L HN 0.556 nan 8.230 nan 0.000 0.432 68 E N -0.182 120.023 120.200 0.008 0.000 2.516 68 E HA -0.140 4.209 4.350 -0.002 0.000 0.199 68 E C 1.874 178.504 176.600 0.051 0.000 1.069 68 E CA 0.562 56.975 56.400 0.021 0.000 0.876 68 E CB 0.079 29.785 29.700 0.009 0.000 0.843 68 E HN 0.524 nan 8.360 nan 0.000 0.530 69 L N 0.342 121.597 121.223 0.053 0.000 2.286 69 L HA 0.083 4.422 4.340 -0.002 0.000 0.203 69 L C 2.664 179.610 176.870 0.127 0.000 1.068 69 L CA 0.461 55.374 54.840 0.123 0.000 0.811 69 L CB -0.509 41.602 42.059 0.086 0.000 0.989 69 L HN 0.151 nan 8.230 nan 0.000 0.467 70 K N 1.503 121.947 120.400 0.073 0.000 2.032 70 K HA -0.271 4.048 4.320 -0.002 0.000 0.209 70 K C 2.082 178.706 176.600 0.040 0.000 1.048 70 K CA 1.804 58.123 56.287 0.053 0.000 0.927 70 K CB 0.072 32.593 32.500 0.035 0.000 0.712 70 K HN 0.057 nan 8.250 nan 0.000 0.441 71 K N 0.393 120.816 120.400 0.038 0.000 2.026 71 K HA -0.091 4.228 4.320 -0.002 0.000 0.208 71 K C 2.270 178.885 176.600 0.025 0.000 1.048 71 K CA 1.609 57.912 56.287 0.026 0.000 0.929 71 K CB -0.078 32.437 32.500 0.026 0.000 0.713 71 K HN 0.153 nan 8.250 nan 0.000 0.439 72 M N -0.036 119.595 119.600 0.052 0.000 2.213 72 M HA -0.172 4.307 4.480 -0.002 0.000 0.263 72 M C 1.749 178.028 176.300 -0.035 0.000 1.062 72 M CA 1.199 56.528 55.300 0.048 0.000 1.105 72 M CB 0.204 32.898 32.600 0.156 0.000 1.385 72 M HN 0.062 nan 8.290 nan 0.000 0.417 73 V N -0.589 119.311 119.914 -0.024 0.000 2.300 73 V HA -0.199 3.920 4.120 -0.002 0.000 0.241 73 V C 1.974 178.030 176.094 -0.063 0.000 1.034 73 V CA 1.871 64.117 62.300 -0.089 0.000 1.021 73 V CB -0.500 31.309 31.823 -0.024 0.000 0.662 73 V HN 0.393 nan 8.190 nan 0.000 0.458 74 E N 0.819 121.005 120.200 -0.023 0.000 2.219 74 E HA -0.276 4.073 4.350 -0.002 0.000 0.198 74 E C 2.057 178.642 176.600 -0.024 0.000 0.998 74 E CA 1.705 58.095 56.400 -0.017 0.000 0.818 74 E CB -0.160 29.539 29.700 -0.002 0.000 0.741 74 E HN 0.839 nan 8.360 nan 0.000 0.477 75 E N -0.993 119.190 120.200 -0.028 0.000 2.358 75 E HA -0.037 4.312 4.350 -0.002 0.000 0.195 75 E C 1.403 177.978 176.600 -0.042 0.000 1.010 75 E CA 0.823 57.207 56.400 -0.027 0.000 0.856 75 E CB 0.037 29.726 29.700 -0.019 0.000 0.795 75 E HN 0.218 nan 8.360 nan 0.000 0.504 76 A N 0.690 123.469 122.820 -0.067 0.000 2.379 76 A HA 0.493 4.812 4.320 -0.002 0.000 0.236 76 A C 1.681 179.222 177.584 -0.070 0.000 1.272 76 A CA 0.373 52.359 52.037 -0.085 0.000 0.886 76 A CB -0.226 18.686 19.000 -0.148 0.000 0.962 76 A HN 0.489 nan 8.150 nan 0.000 0.504 77 G N -1.332 107.439 108.800 -0.048 0.000 2.195 77 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.246 77 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.246 77 G C 0.133 175.016 174.900 -0.027 0.000 0.984 77 G CA 0.369 45.449 45.100 -0.033 0.000 0.633 77 G HN 0.447 nan 8.290 nan 0.000 0.525 78 L N 0.713 121.912 121.223 -0.040 0.000 2.331 78 L HA 0.763 5.102 4.340 -0.002 0.000 0.268 78 L C 0.622 177.484 176.870 -0.013 0.000 1.015 78 L CA -1.010 53.814 54.840 -0.025 0.000 0.807 78 L CB 1.378 43.409 42.059 -0.047 0.000 1.293 78 L HN 0.470 nan 8.230 nan 0.000 0.451 79 E N 0.329 120.533 120.200 0.006 0.000 2.281 79 E HA 0.496 4.845 4.350 -0.002 0.000 0.262 79 E C -1.073 175.543 176.600 0.025 0.000 0.933 79 E CA -0.845 55.562 56.400 0.013 0.000 0.809 79 E CB 2.197 31.906 29.700 0.015 0.000 1.242 79 E HN 0.416 nan 8.360 nan 0.000 0.418 80 I N 2.247 122.834 120.570 0.029 0.000 2.308 80 I HA 0.017 4.186 4.170 -0.002 0.000 0.293 80 I C 1.083 177.206 176.117 0.010 0.000 1.078 80 I CA -0.064 61.257 61.300 0.036 0.000 1.292 80 I CB 1.133 39.161 38.000 0.046 0.000 1.423 80 I HN 0.734 nan 8.210 nan 0.000 0.493 81 T N 5.270 119.822 114.554 -0.004 0.000 3.051 81 T HA 0.174 4.523 4.350 -0.002 0.000 0.255 81 T C 0.373 175.009 174.700 -0.107 0.000 1.085 81 T CA 0.452 62.527 62.100 -0.042 0.000 1.109 81 T CB 0.223 69.072 68.868 -0.031 0.000 0.921 81 T HN 0.327 nan 8.240 nan 0.000 0.488 82 V N 1.091 120.930 119.914 -0.126 0.000 3.108 82 V HA 0.385 4.504 4.120 -0.002 0.000 0.287 82 V C -1.382 174.637 176.094 -0.125 0.000 1.436 82 V CA -1.166 60.997 62.300 -0.228 0.000 1.001 82 V CB 2.332 33.779 31.823 -0.627 0.000 1.141 82 V HN 0.180 nan 8.190 nan 0.000 0.443 83 I N 2.536 123.066 120.570 -0.066 0.000 2.330 83 I HA 0.386 4.555 4.170 -0.002 0.000 0.289 83 I C 0.031 176.199 176.117 0.085 0.000 1.001 83 I CA -0.426 60.895 61.300 0.035 0.000 1.193 83 I CB 1.623 39.679 38.000 0.094 0.000 1.345 83 I HN 0.700 nan 8.210 nan 0.000 0.461 84 E N 5.729 125.997 120.200 0.113 0.000 1.892 84 E HA 0.238 4.587 4.350 -0.002 0.000 0.271 84 E C -0.610 176.100 176.600 0.183 0.000 1.146 84 E CA 0.135 56.651 56.400 0.195 0.000 1.096 84 E CB 0.074 29.883 29.700 0.181 0.000 1.155 84 E HN 0.567 nan 8.360 nan 0.000 0.458 85 S N 2.629 118.453 115.700 0.206 0.000 2.868 85 S HA -0.104 4.365 4.470 -0.002 0.000 0.847 85 S C -0.477 174.223 174.600 0.166 0.000 0.716 85 S CA -0.401 57.927 58.200 0.213 0.000 1.565 85 S CB -0.907 62.424 63.200 0.219 0.000 1.106 85 S HN 0.530 nan 8.310 nan 0.000 0.590 86 I N 5.860 126.408 120.570 -0.037 0.000 2.322 86 I HA 0.294 4.463 4.170 -0.002 0.000 0.292 86 I C -1.728 174.486 176.117 0.161 0.000 1.060 86 I CA -2.010 59.080 61.300 -0.352 0.000 1.309 86 I CB 0.666 38.054 38.000 -1.020 0.000 1.415 86 I HN 0.282 nan 8.210 nan 0.000 0.492 87 P HA 0.034 nan 4.420 nan 0.000 0.266 87 P C -0.055 177.397 177.300 0.253 0.000 1.215 87 P CA -0.049 63.187 63.100 0.227 0.000 0.763 87 P CB 0.735 32.550 31.700 0.191 0.000 0.806 88 V N 5.206 125.174 119.914 0.089 0.000 2.599 88 V HA -0.068 4.051 4.120 -0.002 0.000 0.300 88 V C 1.420 177.473 176.094 -0.068 0.000 1.034 88 V CA 0.153 62.352 62.300 -0.169 0.000 1.115 88 V CB -0.717 30.838 31.823 -0.446 0.000 0.934 88 V HN 0.643 nan 8.190 nan 0.000 0.485 89 H N 4.464 123.486 119.070 -0.080 0.000 2.790 89 H HA 0.061 4.616 4.556 -0.002 0.000 0.358 89 H C 1.050 176.312 175.328 -0.110 0.000 1.103 89 H CA -0.344 55.675 56.048 -0.048 0.000 1.426 89 H CB 1.210 30.976 29.762 0.007 0.000 1.424 89 H HN 0.732 nan 8.280 nan 0.000 0.599 90 E N 3.037 122.919 120.200 -0.531 0.000 2.070 90 E HA -0.184 4.165 4.350 -0.002 0.000 0.197 90 E C 1.498 178.018 176.600 -0.133 0.000 1.004 90 E CA 1.262 57.474 56.400 -0.312 0.000 0.805 90 E CB -0.127 29.373 29.700 -0.332 0.000 0.744 90 E HN 0.685 nan 8.360 nan 0.000 0.451 91 D N 0.220 120.664 120.400 0.073 0.000 2.182 91 D HA -0.142 4.497 4.640 -0.002 0.000 0.201 91 D C 2.123 178.469 176.300 0.076 0.000 0.986 91 D CA 0.645 54.724 54.000 0.130 0.000 0.847 91 D CB -0.295 40.652 40.800 0.245 0.000 0.942 91 D HN 0.244 nan 8.370 nan 0.000 0.467 92 I N 0.580 121.209 120.570 0.100 0.000 2.252 92 I HA -0.231 3.938 4.170 -0.002 0.000 0.245 92 I C 2.296 178.436 176.117 0.039 0.000 1.102 92 I CA 1.089 62.443 61.300 0.090 0.000 1.385 92 I CB -0.010 38.044 38.000 0.090 0.000 1.064 92 I HN -0.092 nan 8.210 nan 0.000 0.414 93 K N 0.296 120.599 120.400 -0.161 0.000 2.057 93 K HA -0.183 4.136 4.320 -0.002 0.000 0.206 93 K C 2.024 178.582 176.600 -0.069 0.000 1.050 93 K CA 1.212 57.270 56.287 -0.381 0.000 0.935 93 K CB -0.117 32.042 32.500 -0.569 0.000 0.715 93 K HN 0.318 nan 8.250 nan 0.000 0.439 94 Q N -0.392 119.355 119.800 -0.088 0.000 2.515 94 Q HA -0.016 4.323 4.340 -0.002 0.000 0.212 94 Q C 0.660 176.617 176.000 -0.071 0.000 0.970 94 Q CA 0.538 56.246 55.803 -0.158 0.000 0.941 94 Q CB 0.272 28.829 28.738 -0.301 0.000 0.998 94 Q HN 0.543 nan 8.270 nan 0.000 0.518 95 G N 1.650 110.446 108.800 -0.006 0.000 2.203 95 G HA2 -0.340 3.618 3.960 -0.002 0.000 0.263 95 G HA3 -0.340 3.618 3.960 -0.002 0.000 0.263 95 G C -0.073 174.787 174.900 -0.067 0.000 1.012 95 G CA 0.506 45.591 45.100 -0.024 0.000 0.749 95 G HN 0.265 nan 8.290 nan 0.000 0.512 96 K N -0.028 120.341 120.400 -0.052 0.000 2.229 96 K HA 0.221 4.539 4.320 -0.002 0.000 0.250 96 K C -0.848 175.725 176.600 -0.044 0.000 1.016 96 K CA -0.580 55.676 56.287 -0.051 0.000 0.866 96 K CB 0.562 33.037 32.500 -0.042 0.000 1.028 96 K HN 0.066 nan 8.250 nan 0.000 0.514 97 P HA -0.123 nan 4.420 nan 0.000 0.216 97 P C 0.295 177.590 177.300 -0.008 0.000 1.156 97 P CA 1.182 64.263 63.100 -0.031 0.000 0.855 97 P CB -0.173 31.514 31.700 -0.023 0.000 0.786 98 N N 1.599 120.297 118.700 -0.003 0.000 2.735 98 N HA -0.157 4.582 4.740 -0.002 0.000 0.200 98 N C 1.353 176.876 175.510 0.020 0.000 1.383 98 N CA 0.390 53.443 53.050 0.005 0.000 0.939 98 N CB -0.544 37.938 38.487 -0.008 0.000 1.074 98 N HN 0.338 nan 8.380 nan 0.000 0.449 99 R N 0.134 120.660 120.500 0.043 0.000 2.090 99 R HA -0.030 4.309 4.340 -0.002 0.000 0.228 99 R C 0.779 177.155 176.300 0.127 0.000 1.110 99 R CA 1.009 57.164 56.100 0.091 0.000 0.973 99 R CB -0.315 30.055 30.300 0.118 0.000 0.869 99 R HN -0.027 nan 8.270 nan 0.000 0.440 100 D N 1.603 122.084 120.400 0.135 0.000 2.123 100 D HA -0.139 4.500 4.640 -0.002 0.000 0.196 100 D C 2.035 178.384 176.300 0.082 0.000 0.992 100 D CA 1.835 55.916 54.000 0.135 0.000 0.833 100 D CB -0.301 40.576 40.800 0.128 0.000 0.954 100 D HN 0.430 nan 8.370 nan 0.000 0.455 101 A N 0.590 123.442 122.820 0.054 0.000 1.917 101 A HA -0.180 4.139 4.320 -0.002 0.000 0.219 101 A C 2.419 180.024 177.584 0.036 0.000 1.182 101 A CA 1.222 53.278 52.037 0.031 0.000 0.633 101 A CB -0.779 18.226 19.000 0.009 0.000 0.819 101 A HN 0.245 nan 8.150 nan 0.000 0.448 102 L N -1.151 120.094 121.223 0.036 0.000 2.072 102 L HA -0.047 4.292 4.340 -0.002 0.000 0.205 102 L C 2.388 179.341 176.870 0.138 0.000 1.079 102 L CA 0.934 55.804 54.840 0.050 0.000 0.752 102 L CB -0.422 41.629 42.059 -0.014 0.000 0.906 102 L HN 0.300 nan 8.230 nan 0.000 0.436 103 I N -0.399 120.265 120.570 0.158 0.000 2.567 103 I HA -0.225 3.944 4.170 -0.002 0.000 0.257 103 I C 2.524 178.710 176.117 0.115 0.000 1.184 103 I CA 0.697 62.103 61.300 0.176 0.000 1.451 103 I CB -0.126 37.971 38.000 0.161 0.000 1.089 103 I HN 0.260 nan 8.210 nan 0.000 0.441 104 E N 0.993 121.242 120.200 0.081 0.000 2.007 104 E HA -0.200 4.149 4.350 -0.002 0.000 0.194 104 E C 1.829 178.459 176.600 0.050 0.000 0.999 104 E CA 1.513 57.940 56.400 0.046 0.000 0.811 104 E CB -0.671 29.049 29.700 0.032 0.000 0.762 104 E HN 0.515 nan 8.360 nan 0.000 0.450 105 N N -0.354 118.383 118.700 0.061 0.000 2.069 105 N HA -0.249 4.490 4.740 -0.002 0.000 0.196 105 N C 1.868 177.393 175.510 0.025 0.000 1.024 105 N CA 1.591 54.671 53.050 0.050 0.000 0.869 105 N CB -0.387 38.141 38.487 0.067 0.000 1.035 105 N HN 0.150 nan 8.380 nan 0.000 0.434 106 Y N 1.802 122.082 120.300 -0.034 0.000 2.181 106 Y HA -0.179 4.370 4.550 -0.002 0.000 0.288 106 Y C 1.989 177.819 175.900 -0.118 0.000 1.146 106 Y CA 1.419 59.474 58.100 -0.075 0.000 1.164 106 Y CB 0.078 38.562 38.460 0.040 0.000 0.982 106 Y HN -0.037 nan 8.280 nan 0.000 0.515 107 K N -0.664 119.766 120.400 0.049 0.000 2.034 107 K HA -0.247 4.072 4.320 -0.002 0.000 0.214 107 K C 2.107 178.659 176.600 -0.081 0.000 1.051 107 K CA 2.333 58.594 56.287 -0.042 0.000 0.931 107 K CB -1.011 31.465 32.500 -0.040 0.000 0.715 107 K HN 0.537 nan 8.250 nan 0.000 0.446 108 T N -0.959 113.557 114.554 -0.064 0.000 2.777 108 T HA -0.074 4.275 4.350 -0.002 0.000 0.266 108 T C 2.233 176.880 174.700 -0.088 0.000 1.040 108 T CA 1.635 63.702 62.100 -0.054 0.000 1.141 108 T CB -0.369 68.490 68.868 -0.016 0.000 0.868 108 T HN 0.027 nan 8.240 nan 0.000 0.444 109 S N 2.169 117.767 115.700 -0.170 0.000 2.381 109 S HA -0.115 4.354 4.470 -0.002 0.000 0.230 109 S C 2.004 176.453 174.600 -0.253 0.000 1.052 109 S CA 1.810 59.844 58.200 -0.278 0.000 1.068 109 S CB -0.637 62.119 63.200 -0.740 0.000 0.918 109 S HN 0.591 nan 8.310 nan 0.000 0.448 110 I N 0.744 121.150 120.570 -0.272 0.000 2.394 110 I HA -0.098 4.071 4.170 -0.002 0.000 0.251 110 I C 2.503 178.566 176.117 -0.090 0.000 1.136 110 I CA 1.142 62.336 61.300 -0.177 0.000 1.425 110 I CB -0.846 37.065 38.000 -0.148 0.000 1.079 110 I HN 0.241 nan 8.210 nan 0.000 0.425 111 R N 1.155 121.610 120.500 -0.075 0.000 2.057 111 R HA -0.091 4.248 4.340 -0.002 0.000 0.229 111 R C 2.171 178.461 176.300 -0.016 0.000 1.136 111 R CA 1.325 57.401 56.100 -0.040 0.000 0.952 111 R CB -0.149 30.130 30.300 -0.035 0.000 0.848 111 R HN 0.346 nan 8.270 nan 0.000 0.430 112 N N 0.132 118.830 118.700 -0.003 0.000 2.149 112 N HA -0.140 4.599 4.740 -0.002 0.000 0.188 112 N C 1.711 177.241 175.510 0.033 0.000 1.019 112 N CA 0.941 54.006 53.050 0.025 0.000 0.857 112 N CB -0.263 38.260 38.487 0.059 0.000 0.997 112 N HN 0.017 nan 8.380 nan 0.000 0.426 113 V N 0.279 120.210 119.914 0.028 0.000 2.323 113 V HA -0.076 4.043 4.120 -0.002 0.000 0.244 113 V C 2.334 178.440 176.094 0.020 0.000 1.041 113 V CA 1.944 64.266 62.300 0.035 0.000 1.025 113 V CB -1.100 30.739 31.823 0.026 0.000 0.656 113 V HN 0.349 nan 8.190 nan 0.000 0.451 114 G N -0.210 108.595 108.800 0.008 0.000 2.450 114 G HA2 -0.170 3.789 3.960 -0.002 0.000 0.220 114 G HA3 -0.170 3.789 3.960 -0.002 0.000 0.220 114 G C 1.240 176.146 174.900 0.011 0.000 1.130 114 G CA 0.707 45.813 45.100 0.011 0.000 0.760 114 G HN 0.639 nan 8.290 nan 0.000 0.557 115 A N -0.205 122.621 122.820 0.010 0.000 2.604 115 A HA 0.647 4.966 4.320 -0.002 0.000 0.248 115 A C 1.146 178.738 177.584 0.015 0.000 1.466 115 A CA 1.010 53.053 52.037 0.010 0.000 1.222 115 A CB -0.697 18.308 19.000 0.009 0.000 0.945 115 A HN 1.344 nan 8.150 nan 0.000 0.600 116 A N -2.342 120.488 122.820 0.016 0.000 2.360 116 A HA 0.455 4.774 4.320 -0.002 0.000 0.220 116 A C 1.358 178.952 177.584 0.017 0.000 2.743 116 A CA 0.684 52.732 52.037 0.018 0.000 1.679 116 A CB -0.952 18.063 19.000 0.024 0.000 0.422 116 A HN 2.095 nan 8.150 nan 0.000 0.653 117 G N 0.238 109.046 108.800 0.014 0.000 2.507 117 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.240 117 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.240 117 G C 0.379 175.283 174.900 0.008 0.000 1.119 117 G CA 0.434 45.541 45.100 0.011 0.000 0.664 117 G HN 1.153 nan 8.290 nan 0.000 0.516 118 I N 3.267 123.843 120.570 0.010 0.000 2.769 118 I HA 0.137 4.306 4.170 -0.002 0.000 0.285 118 I C -0.569 175.547 176.117 -0.001 0.000 1.173 118 I CA -0.682 60.620 61.300 0.004 0.000 1.389 118 I CB 0.762 38.770 38.000 0.014 0.000 1.404 118 I HN 0.097 nan 8.210 nan 0.000 0.544 119 P HA 0.102 nan 4.420 nan 0.000 0.261 119 P C -0.016 177.271 177.300 -0.021 0.000 1.268 119 P CA 0.452 63.541 63.100 -0.018 0.000 0.833 119 P CB 0.660 32.336 31.700 -0.040 0.000 1.231 120 V N 0.410 120.305 119.914 -0.030 0.000 2.612 120 V HA 0.263 4.382 4.120 -0.002 0.000 0.301 120 V C -0.348 175.749 176.094 0.004 0.000 1.059 120 V CA -0.818 61.471 62.300 -0.017 0.000 0.886 120 V CB 2.816 34.598 31.823 -0.069 0.000 1.007 120 V HN -0.319 nan 8.190 nan 0.000 0.426 121 V N 3.795 123.754 119.914 0.075 0.000 2.459 121 V HA 0.457 4.576 4.120 -0.002 0.000 0.295 121 V C -0.133 176.117 176.094 0.260 0.000 1.029 121 V CA -0.457 61.914 62.300 0.118 0.000 0.874 121 V CB 1.768 33.634 31.823 0.072 0.000 0.985 121 V HN 1.028 nan 8.190 nan 0.000 0.438 122 C N 7.490 126.956 119.300 0.277 0.000 2.329 122 C HA 0.917 5.376 4.460 -0.002 0.000 0.329 122 C C -0.538 174.693 174.990 0.401 0.000 1.275 122 C CA -0.528 58.707 59.018 0.362 0.000 1.726 122 C CB -0.203 27.784 27.740 0.413 0.000 2.291 122 C HN 0.936 nan 8.230 nan 0.000 0.514 123 Y N 4.078 124.505 120.300 0.212 0.000 2.728 123 Y HA 0.784 5.333 4.550 -0.002 0.000 0.330 123 Y C -0.827 175.161 175.900 0.147 0.000 1.234 123 Y CA -0.889 57.326 58.100 0.193 0.000 1.070 123 Y CB 0.864 39.481 38.460 0.262 0.000 1.300 123 Y HN 0.730 nan 8.280 nan 0.000 0.467 124 N N -0.523 118.200 118.700 0.039 0.000 2.697 124 N HA 0.455 5.194 4.740 -0.002 0.000 0.272 124 N C -2.165 173.430 175.510 0.141 0.000 1.381 124 N CA -0.899 52.104 53.050 -0.079 0.000 0.797 124 N CB 1.824 40.278 38.487 -0.054 0.000 1.523 124 N HN 0.750 nan 8.380 nan 0.000 0.518 125 F N 0.044 119.903 119.950 -0.152 0.000 2.577 125 F HA 0.481 5.007 4.527 -0.002 0.000 0.342 125 F C -0.746 174.945 175.800 -0.181 0.000 1.479 125 F CA -0.476 57.437 58.000 -0.145 0.000 1.110 125 F CB 0.375 39.307 39.000 -0.114 0.000 1.306 125 F HN 0.465 nan 8.300 nan 0.000 0.554 126 M N 3.503 122.971 119.600 -0.219 0.000 2.043 126 M HA 0.415 4.894 4.480 -0.002 0.000 0.322 126 M C -2.510 173.603 176.300 -0.312 0.000 0.962 126 M CA -1.918 53.246 55.300 -0.227 0.000 0.927 126 M CB 1.162 33.676 32.600 -0.144 0.000 1.466 126 M HN -0.053 nan 8.290 nan 0.000 0.412 127 P HA -0.086 nan 4.420 nan 0.000 0.263 127 P C 0.604 177.642 177.300 -0.436 0.000 1.162 127 P CA 0.435 63.094 63.100 -0.735 0.000 0.758 127 P CB 0.416 31.348 31.700 -1.280 0.000 0.773 128 V N 0.545 120.246 119.914 -0.355 0.000 0.429 128 V HA -0.328 3.791 4.120 -0.002 0.000 0.092 128 V C 0.572 176.272 176.094 -0.657 0.000 2.611 128 V CA 1.833 63.869 62.300 -0.439 0.000 3.746 128 V CB -2.135 29.420 31.823 -0.448 0.000 1.016 128 V HN 0.462 nan 8.190 nan 0.000 1.067 129 F N -0.382 119.455 119.950 -0.188 0.000 2.588 129 F HA 0.651 5.177 4.527 -0.002 0.000 0.314 129 F C 0.792 176.469 175.800 -0.205 0.000 1.069 129 F CA -0.572 57.301 58.000 -0.212 0.000 0.931 129 F CB 1.348 40.228 39.000 -0.200 0.000 1.260 129 F HN -0.218 nan 8.300 nan 0.000 0.465 130 D N 0.813 121.195 120.400 -0.030 0.000 2.305 130 D HA 0.016 4.655 4.640 -0.002 0.000 0.206 130 D C -0.436 175.964 176.300 0.166 0.000 0.974 130 D CA 1.263 55.283 54.000 0.034 0.000 0.871 130 D CB 0.468 41.338 40.800 0.116 0.000 0.947 130 D HN 0.441 nan 8.370 nan 0.000 0.516 131 W N -0.940 120.392 121.300 0.053 0.000 3.079 131 W HA 0.353 5.012 4.660 -0.002 0.000 0.329 131 W C -1.730 174.759 176.519 -0.049 0.000 1.181 131 W CA -0.745 56.580 57.345 -0.034 0.000 1.160 131 W CB 0.032 29.482 29.460 -0.018 0.000 1.423 131 W HN -0.442 nan 8.180 nan 0.000 0.566 132 T N 3.149 117.778 114.554 0.124 0.000 2.928 132 T HA 0.549 4.898 4.350 -0.002 0.000 0.296 132 T C -0.319 174.550 174.700 0.282 0.000 1.000 132 T CA -0.730 61.350 62.100 -0.034 0.000 0.989 132 T CB 2.137 70.865 68.868 -0.232 0.000 1.005 132 T HN 0.259 nan 8.240 nan 0.000 0.442 133 R N 1.161 121.864 120.500 0.338 0.000 2.892 133 R HA 0.623 4.962 4.340 -0.002 0.000 0.265 133 R C 0.981 177.370 176.300 0.148 0.000 1.025 133 R CA -0.838 55.439 56.100 0.294 0.000 0.982 133 R CB 1.497 31.967 30.300 0.284 0.000 1.185 133 R HN 0.716 nan 8.270 nan 0.000 0.484 134 S N -1.182 114.520 115.700 0.003 0.000 2.540 134 S HA 0.108 4.577 4.470 -0.002 0.000 0.218 134 S C -0.087 174.494 174.600 -0.033 0.000 0.977 134 S CA 0.026 58.176 58.200 -0.082 0.000 0.918 134 S CB 0.220 63.261 63.200 -0.266 0.000 0.806 134 S HN 0.541 nan 8.310 nan 0.000 0.496 135 D N 0.373 120.773 120.400 -0.001 0.000 2.521 135 D HA 0.172 4.811 4.640 -0.002 0.000 0.195 135 D C -0.607 175.711 176.300 0.029 0.000 1.286 135 D CA -0.279 53.745 54.000 0.041 0.000 0.854 135 D CB 0.574 41.408 40.800 0.057 0.000 1.723 135 D HN 0.178 nan 8.370 nan 0.000 0.550 136 L N 3.357 124.574 121.223 -0.009 0.000 2.928 136 L HA 0.396 4.735 4.340 -0.002 0.000 0.246 136 L C 0.359 176.884 176.870 -0.575 0.000 1.239 136 L CA -0.182 54.536 54.840 -0.203 0.000 1.035 136 L CB 0.101 42.048 42.059 -0.186 0.000 1.360 136 L HN 0.344 nan 8.230 nan 0.000 0.529 137 H N -1.819 117.307 119.070 0.093 0.000 3.345 137 H HA 0.194 4.750 4.556 -0.000 0.000 0.215 137 H C -0.837 174.547 175.328 0.093 0.000 1.368 137 H CA -0.445 55.648 56.048 0.074 0.000 1.211 137 H CB 0.240 30.033 29.762 0.051 0.000 2.467 137 H HN 0.169 nan 8.280 nan 0.000 0.530 138 H N 2.641 121.747 119.070 0.061 0.000 2.646 138 H HA 0.224 4.779 4.556 -0.001 0.000 0.325 138 H C -2.309 173.041 175.328 0.036 0.000 1.075 138 H CA -1.279 54.794 56.048 0.041 0.000 1.421 138 H CB 1.079 30.854 29.762 0.022 0.000 1.461 138 H HN 0.169 nan 8.280 nan 0.000 0.525 139 P HA 0.136 nan 4.420 nan 0.000 0.279 139 P C -0.668 176.590 177.300 -0.071 0.000 1.239 139 P CA -0.214 62.817 63.100 -0.114 0.000 0.789 139 P CB 1.045 32.648 31.700 -0.161 0.000 0.933 140 L N 4.624 125.833 121.223 -0.023 0.000 2.313 140 L HA 0.442 4.781 4.340 -0.002 0.000 0.268 140 L C -1.275 175.583 176.870 -0.020 0.000 1.010 140 L CA -2.197 52.638 54.840 -0.008 0.000 0.814 140 L CB 1.280 43.343 42.059 0.006 0.000 1.304 140 L HN 0.207 nan 8.230 nan 0.000 0.441 141 P HA -0.177 nan 4.420 nan 0.000 0.218 141 P C 0.291 177.584 177.300 -0.011 0.000 1.146 141 P CA 1.109 64.198 63.100 -0.017 0.000 0.813 141 P CB -0.057 31.636 31.700 -0.012 0.000 0.778 142 D N -2.077 118.319 120.400 -0.006 0.000 2.325 142 D HA 0.131 4.770 4.640 -0.002 0.000 0.234 142 D C 1.398 177.701 176.300 0.004 0.000 1.122 142 D CA 0.272 54.273 54.000 0.001 0.000 0.850 142 D CB -1.012 39.789 40.800 0.003 0.000 0.921 142 D HN 0.213 nan 8.370 nan 0.000 0.513 143 G N 0.163 108.961 108.800 -0.003 0.000 2.212 143 G HA2 -0.336 3.623 3.960 -0.002 0.000 0.266 143 G HA3 -0.336 3.623 3.960 -0.002 0.000 0.266 143 G C 0.573 175.476 174.900 0.005 0.000 0.978 143 G CA 0.682 45.782 45.100 -0.000 0.000 0.632 143 G HN 0.836 nan 8.290 nan 0.000 0.537 144 S N -0.234 115.468 115.700 0.004 0.000 2.634 144 S HA 0.709 5.178 4.470 -0.002 0.000 0.261 144 S C 0.318 174.927 174.600 0.014 0.000 1.271 144 S CA 0.745 58.948 58.200 0.005 0.000 0.985 144 S CB 1.719 64.907 63.200 -0.021 0.000 0.968 144 S HN 1.725 nan 8.310 nan 0.000 0.568 145 T N -1.825 112.750 114.554 0.035 0.000 2.908 145 T HA 0.779 5.128 4.350 -0.002 0.000 0.290 145 T C -0.377 174.351 174.700 0.048 0.000 1.034 145 T CA -0.301 61.836 62.100 0.062 0.000 1.010 145 T CB 1.315 70.262 68.868 0.131 0.000 1.068 145 T HN 1.466 nan 8.240 nan 0.000 0.481 146 S N 1.447 117.181 115.700 0.056 0.000 2.625 146 S HA 0.626 5.095 4.470 -0.002 0.000 0.271 146 S C -0.897 173.719 174.600 0.027 0.000 1.161 146 S CA -1.264 56.948 58.200 0.021 0.000 0.820 146 S CB 0.596 63.802 63.200 0.009 0.000 1.137 146 S HN 0.896 nan 8.310 nan 0.000 0.470 147 L N 1.471 122.680 121.223 -0.023 0.000 2.416 147 L HA 0.686 5.025 4.340 -0.002 0.000 0.272 147 L C 0.476 177.309 176.870 -0.060 0.000 1.161 147 L CA -0.322 54.492 54.840 -0.043 0.000 0.845 147 L CB 0.215 42.229 42.059 -0.075 0.000 1.119 147 L HN 0.952 nan 8.230 nan 0.000 0.464 148 A N 3.231 125.988 122.820 -0.105 0.000 2.469 148 A HA 0.766 5.085 4.320 -0.002 0.000 0.299 148 A C -1.449 175.958 177.584 -0.294 0.000 1.098 148 A CA -0.427 51.467 52.037 -0.239 0.000 0.737 148 A CB 1.669 20.464 19.000 -0.342 0.000 1.312 148 A HN 0.585 nan 8.150 nan 0.000 0.414 149 F N 1.660 121.183 119.950 -0.712 0.000 2.434 149 F HA 0.655 5.181 4.527 -0.002 0.000 0.355 149 F C -1.630 173.913 175.800 -0.428 0.000 1.115 149 F CA -0.751 56.873 58.000 -0.626 0.000 1.010 149 F CB 1.056 39.449 39.000 -1.011 0.000 1.234 149 F HN 0.296 nan 8.300 nan 0.000 0.439 150 L N 7.728 128.574 121.223 -0.628 0.000 2.277 150 L HA 0.398 4.736 4.340 -0.002 0.000 0.284 150 L C 1.228 177.768 176.870 -0.551 0.000 1.028 150 L CA -0.187 54.426 54.840 -0.377 0.000 0.835 150 L CB 1.316 43.262 42.059 -0.188 0.000 1.215 150 L HN 0.632 nan 8.230 nan 0.000 0.425 151 K N 0.919 121.066 120.400 -0.421 0.000 2.015 151 K HA -0.195 4.124 4.320 -0.002 0.000 0.216 151 K C 1.701 178.177 176.600 -0.207 0.000 1.052 151 K CA 2.031 58.129 56.287 -0.316 0.000 0.937 151 K CB -0.103 32.367 32.500 -0.050 0.000 0.719 151 K HN 0.592 nan 8.250 nan 0.000 0.446 152 S N 1.174 116.815 115.700 -0.098 0.000 2.493 152 S HA -0.116 4.353 4.470 -0.002 0.000 0.243 152 S C 0.752 175.304 174.600 -0.079 0.000 0.991 152 S CA 1.349 59.514 58.200 -0.058 0.000 0.957 152 S CB -0.150 63.042 63.200 -0.013 0.000 0.756 152 S HN 0.290 nan 8.310 nan 0.000 0.521 153 D N -0.012 120.306 120.400 -0.138 0.000 2.367 153 D HA 0.168 4.807 4.640 -0.002 0.000 0.207 153 D C 0.816 177.048 176.300 -0.112 0.000 1.034 153 D CA 0.150 54.083 54.000 -0.111 0.000 0.861 153 D CB 0.134 40.867 40.800 -0.111 0.000 0.943 153 D HN 0.167 nan 8.370 nan 0.000 0.515 154 L N 0.094 121.214 121.223 -0.172 0.000 2.667 154 L HA 0.400 4.739 4.340 -0.002 0.000 0.232 154 L C 1.846 178.732 176.870 0.027 0.000 1.138 154 L CA 0.020 54.815 54.840 -0.074 0.000 0.921 154 L CB -0.446 41.499 42.059 -0.191 0.000 1.180 154 L HN -0.080 nan 8.230 nan 0.000 0.487 155 A N -0.175 122.636 122.820 -0.015 0.000 1.858 155 A HA -0.077 4.242 4.320 -0.002 0.000 0.216 155 A C 2.373 179.992 177.584 0.059 0.000 1.190 155 A CA 1.661 53.710 52.037 0.021 0.000 0.617 155 A CB -1.136 17.863 19.000 -0.003 0.000 0.827 155 A HN 0.400 nan 8.150 nan 0.000 0.443 156 G N -0.126 108.697 108.800 0.038 0.000 2.469 156 G HA2 -0.031 3.927 3.960 -0.002 0.000 0.219 156 G HA3 -0.031 3.927 3.960 -0.002 0.000 0.219 156 G C 0.942 175.874 174.900 0.054 0.000 1.150 156 G CA 1.272 46.394 45.100 0.038 0.000 0.763 156 G HN 1.191 nan 8.290 nan 0.000 0.561 157 V N -0.486 119.479 119.914 0.084 0.000 2.637 157 V HA 0.437 4.556 4.120 -0.002 0.000 0.296 157 V C -0.568 175.519 176.094 -0.011 0.000 1.046 157 V CA -0.835 61.494 62.300 0.049 0.000 1.066 157 V CB 1.523 33.375 31.823 0.049 0.000 0.968 157 V HN 0.152 nan 8.190 nan 0.000 0.483 158 D N 6.153 126.494 120.400 -0.098 0.000 2.392 158 D HA 0.518 5.157 4.640 -0.002 0.000 0.228 158 D C -1.295 174.843 176.300 -0.269 0.000 1.074 158 D CA -1.349 52.549 54.000 -0.170 0.000 0.838 158 D CB 1.060 41.813 40.800 -0.078 0.000 1.067 158 D HN 0.710 nan 8.370 nan 0.000 0.511 175 K N 0.003 120.376 120.400 -0.045 0.000 2.262 175 K HA 0.393 4.712 4.320 -0.002 0.000 0.200 175 K C 1.545 178.117 176.600 -0.048 0.000 1.058 175 K CA 1.623 57.881 56.287 -0.049 0.000 0.974 175 K CB -0.578 31.900 32.500 -0.038 0.000 0.910 175 K HN 0.962 nan 8.250 nan 0.000 0.484 176 E N 0.637 120.814 120.200 -0.039 0.000 2.371 176 E HA -0.064 4.285 4.350 -0.002 0.000 0.194 176 E C 1.779 178.354 176.600 -0.041 0.000 1.012 176 E CA 1.198 57.576 56.400 -0.036 0.000 0.860 176 E CB 0.357 30.041 29.700 -0.028 0.000 0.811 176 E HN 0.642 nan 8.360 nan 0.000 0.502 177 E N -0.220 119.952 120.200 -0.046 0.000 2.060 177 E HA -0.088 4.261 4.350 -0.002 0.000 0.189 177 E C 1.837 178.397 176.600 -0.066 0.000 0.974 177 E CA 0.775 57.145 56.400 -0.050 0.000 0.808 177 E CB -0.002 29.671 29.700 -0.046 0.000 0.768 177 E HN 0.312 nan 8.360 nan 0.000 0.453 178 M N 1.191 120.742 119.600 -0.082 0.000 2.082 178 M HA -0.243 4.236 4.480 -0.002 0.000 0.258 178 M C 2.328 178.577 176.300 -0.085 0.000 1.069 178 M CA 1.637 56.872 55.300 -0.108 0.000 1.102 178 M CB -0.949 31.565 32.600 -0.143 0.000 1.336 178 M HN 0.035 nan 8.290 nan 0.000 0.404 179 K N 0.195 120.554 120.400 -0.069 0.000 2.049 179 K HA -0.227 4.092 4.320 -0.002 0.000 0.219 179 K C 1.548 178.125 176.600 -0.039 0.000 1.056 179 K CA 2.505 58.761 56.287 -0.051 0.000 0.946 179 K CB -0.258 32.217 32.500 -0.043 0.000 0.723 179 K HN 0.322 nan 8.250 nan 0.000 0.453 180 A N -0.102 122.692 122.820 -0.043 0.000 2.275 180 A HA 0.201 4.520 4.320 -0.002 0.000 0.212 180 A C 1.773 179.322 177.584 -0.058 0.000 1.201 180 A CA 0.134 52.146 52.037 -0.042 0.000 0.843 180 A CB -0.244 18.731 19.000 -0.041 0.000 0.873 180 A HN 0.384 nan 8.150 nan 0.000 0.492 181 I N -0.860 119.673 120.570 -0.063 0.000 2.406 181 I HA -0.146 4.023 4.170 -0.002 0.000 0.249 181 I C 2.071 178.192 176.117 0.005 0.000 1.122 181 I CA 0.922 62.172 61.300 -0.083 0.000 1.431 181 I CB -0.277 37.675 38.000 -0.080 0.000 1.087 181 I HN 0.261 nan 8.210 nan 0.000 0.424 182 I N 1.036 121.631 120.570 0.041 0.000 2.163 182 I HA -0.247 3.922 4.170 -0.002 0.000 0.240 182 I C 2.559 178.735 176.117 0.099 0.000 1.081 182 I CA 1.490 62.856 61.300 0.110 0.000 1.353 182 I CB -0.363 37.664 38.000 0.045 0.000 1.054 182 I HN 0.168 nan 8.210 nan 0.000 0.407 183 E N 0.546 120.767 120.200 0.034 0.000 2.070 183 E HA -0.313 4.036 4.350 -0.002 0.000 0.197 183 E C 1.849 178.454 176.600 0.009 0.000 1.004 183 E CA 1.864 58.276 56.400 0.021 0.000 0.805 183 E CB -0.404 29.294 29.700 -0.002 0.000 0.744 183 E HN 0.436 nan 8.360 nan 0.000 0.451 184 N N 0.164 118.839 118.700 -0.042 0.000 2.043 184 N HA -0.209 4.530 4.740 -0.002 0.000 0.193 184 N C 1.632 177.096 175.510 -0.076 0.000 1.037 184 N CA 1.512 54.501 53.050 -0.103 0.000 0.851 184 N CB -0.291 38.071 38.487 -0.209 0.000 1.027 184 N HN 0.223 nan 8.380 nan 0.000 0.422 185 Y N 0.425 120.711 120.300 -0.024 0.000 2.114 185 Y HA -0.115 4.434 4.550 -0.002 0.000 0.284 185 Y C 2.684 178.589 175.900 0.008 0.000 1.143 185 Y CA 1.365 59.456 58.100 -0.015 0.000 1.135 185 Y CB -0.165 38.281 38.460 -0.024 0.000 0.980 185 Y HN 0.042 nan 8.280 nan 0.000 0.499 186 R N -0.069 120.549 120.500 0.197 0.000 2.113 186 R HA -0.278 4.061 4.340 -0.002 0.000 0.244 186 R C 2.110 178.462 176.300 0.088 0.000 1.142 186 R CA 2.329 58.504 56.100 0.124 0.000 0.953 186 R CB -0.324 30.037 30.300 0.102 0.000 0.860 186 R HN 0.517 nan 8.270 nan 0.000 0.438 187 Q N -1.503 118.335 119.800 0.064 0.000 2.324 187 Q HA 0.039 4.378 4.340 -0.002 0.000 0.207 187 Q C 0.734 176.755 176.000 0.035 0.000 0.928 187 Q CA 0.940 56.768 55.803 0.041 0.000 0.890 187 Q CB 0.507 29.259 28.738 0.023 0.000 1.001 187 Q HN 0.426 nan 8.270 nan 0.000 0.517 188 N N -0.719 117.998 118.700 0.028 0.000 2.159 188 N HA 0.163 4.902 4.740 -0.002 0.000 0.217 188 N C -0.864 174.662 175.510 0.026 0.000 1.223 188 N CA -0.049 53.010 53.050 0.014 0.000 0.896 188 N CB 1.424 39.902 38.487 -0.015 0.000 1.064 188 N HN -0.016 nan 8.380 nan 0.000 0.518 189 I N 1.726 122.333 120.570 0.062 0.000 2.411 189 I HA 0.268 4.437 4.170 -0.002 0.000 0.284 189 I C 0.337 176.529 176.117 0.125 0.000 1.012 189 I CA -0.691 60.671 61.300 0.102 0.000 1.119 189 I CB 0.781 38.882 38.000 0.168 0.000 1.261 189 I HN -0.018 nan 8.210 nan 0.000 0.448 190 S N 4.057 119.823 115.700 0.109 0.000 2.693 190 S HA 0.373 4.842 4.470 -0.002 0.000 0.276 190 S C 0.965 175.642 174.600 0.128 0.000 1.192 190 S CA -0.561 57.704 58.200 0.108 0.000 0.994 190 S CB 1.914 65.172 63.200 0.098 0.000 1.012 190 S HN 0.584 nan 8.310 nan 0.000 0.550 191 E N 0.664 120.939 120.200 0.124 0.000 2.086 191 E HA -0.206 4.143 4.350 -0.002 0.000 0.200 191 E C 1.789 178.537 176.600 0.246 0.000 1.012 191 E CA 1.641 58.124 56.400 0.140 0.000 0.812 191 E CB -0.134 29.665 29.700 0.165 0.000 0.743 191 E HN 0.649 nan 8.360 nan 0.000 0.453 192 E N 0.636 120.998 120.200 0.270 0.000 2.204 192 E HA -0.161 4.188 4.350 -0.002 0.000 0.194 192 E C 1.563 178.324 176.600 0.269 0.000 0.989 192 E CA 0.741 57.328 56.400 0.311 0.000 0.824 192 E CB -0.065 29.750 29.700 0.192 0.000 0.756 192 E HN 0.268 nan 8.360 nan 0.000 0.477 193 D N 0.681 121.201 120.400 0.200 0.000 2.084 193 D HA -0.128 4.511 4.640 -0.002 0.000 0.196 193 D C 2.023 178.453 176.300 0.217 0.000 0.985 193 D CA 0.488 54.592 54.000 0.172 0.000 0.826 193 D CB -0.307 40.572 40.800 0.131 0.000 0.978 193 D HN 0.079 nan 8.370 nan 0.000 0.456 194 L N -0.451 120.901 121.223 0.214 0.000 2.079 194 L HA -0.110 4.229 4.340 -0.002 0.000 0.210 194 L C 2.037 179.066 176.870 0.266 0.000 1.081 194 L CA 1.543 56.526 54.840 0.239 0.000 0.752 194 L CB -0.566 41.570 42.059 0.128 0.000 0.896 194 L HN 0.173 nan 8.230 nan 0.000 0.433 195 W N -0.933 120.472 121.300 0.174 0.000 2.363 195 W HA -0.200 4.459 4.660 -0.001 0.000 0.296 195 W C 2.435 179.021 176.519 0.111 0.000 1.212 195 W CA 1.180 58.603 57.345 0.129 0.000 1.260 195 W CB -0.159 29.361 29.460 0.099 0.000 1.131 195 W HN 0.270 nan 8.180 nan 0.000 0.530 196 A N -0.162 122.876 122.820 0.365 0.000 1.975 196 A HA -0.125 4.194 4.320 -0.002 0.000 0.215 196 A C 1.666 179.402 177.584 0.253 0.000 1.170 196 A CA 1.403 53.595 52.037 0.258 0.000 0.656 196 A CB -0.661 18.453 19.000 0.190 0.000 0.821 196 A HN 0.207 nan 8.150 nan 0.000 0.449 197 N N -0.092 118.773 118.700 0.276 0.000 2.244 197 N HA -0.100 4.639 4.740 -0.002 0.000 0.183 197 N C 1.457 177.201 175.510 0.389 0.000 1.016 197 N CA 1.134 54.378 53.050 0.323 0.000 0.866 197 N CB -0.416 38.273 38.487 0.336 0.000 0.980 197 N HN 0.440 nan 8.380 nan 0.000 0.430 198 L N 1.264 122.573 121.223 0.144 0.000 2.109 198 L HA 0.022 4.361 4.340 -0.002 0.000 0.207 198 L C 2.057 178.939 176.870 0.021 0.000 1.086 198 L CA 1.534 56.106 54.840 -0.447 0.000 0.760 198 L CB -0.354 41.265 42.059 -0.732 0.000 0.910 198 L HN 0.117 nan 8.230 nan 0.000 0.437 199 E N -1.177 119.127 120.200 0.173 0.000 2.038 199 E HA -0.301 4.048 4.350 -0.002 0.000 0.195 199 E C 2.093 178.798 176.600 0.175 0.000 1.000 199 E CA 1.802 58.306 56.400 0.172 0.000 0.803 199 E CB -0.371 29.441 29.700 0.186 0.000 0.750 199 E HN 0.574 nan 8.360 nan 0.000 0.448 200 Y N 0.678 121.040 120.300 0.104 0.000 1.993 200 Y HA -0.341 4.208 4.550 -0.002 0.000 0.267 200 Y C 2.204 178.156 175.900 0.086 0.000 1.155 200 Y CA 2.435 60.593 58.100 0.097 0.000 1.105 200 Y CB -0.986 37.552 38.460 0.130 0.000 0.960 200 Y HN 0.151 nan 8.280 nan 0.000 0.486 201 F N -0.011 120.030 119.950 0.151 0.000 2.141 201 F HA -0.346 4.180 4.527 -0.002 0.000 0.300 201 F C 1.995 177.712 175.800 -0.138 0.000 1.079 201 F CA 1.744 59.746 58.000 0.005 0.000 1.264 201 F CB -0.385 38.656 39.000 0.069 0.000 1.011 201 F HN 0.099 nan 8.300 nan 0.000 0.487 202 I N 1.327 121.825 120.570 -0.120 0.000 2.141 202 I HA -0.247 3.922 4.170 -0.002 0.000 0.236 202 I C 2.322 178.219 176.117 -0.367 0.000 1.071 202 I CA 1.852 62.995 61.300 -0.263 0.000 1.345 202 I CB -1.406 36.527 38.000 -0.113 0.000 1.066 202 I HN 0.241 nan 8.210 nan 0.000 0.406 203 K N 1.512 121.795 120.400 -0.195 0.000 2.442 203 K HA 0.014 4.333 4.320 -0.002 0.000 0.198 203 K C 1.905 178.371 176.600 -0.225 0.000 1.042 203 K CA 1.107 57.327 56.287 -0.111 0.000 0.958 203 K CB -0.274 32.259 32.500 0.054 0.000 0.766 203 K HN 0.204 nan 8.250 nan 0.000 0.474 204 A N 2.527 125.135 122.820 -0.354 0.000 1.840 204 A HA -0.040 4.279 4.320 -0.002 0.000 0.214 204 A C 2.251 179.619 177.584 -0.360 0.000 1.198 204 A CA 1.352 53.160 52.037 -0.381 0.000 0.608 204 A CB -0.512 18.215 19.000 -0.454 0.000 0.839 204 A HN 0.528 nan 8.150 nan 0.000 0.443 205 I N -3.618 116.650 120.570 -0.504 0.000 3.603 205 I HA 0.124 4.293 4.170 -0.002 0.000 0.297 205 I C 1.682 177.566 176.117 -0.389 0.000 1.269 205 I CA 0.374 61.402 61.300 -0.454 0.000 1.361 205 I CB 0.028 37.640 38.000 -0.647 0.000 1.063 205 I HN 0.098 nan 8.210 nan 0.000 0.448 206 L N 1.971 122.898 121.223 -0.493 0.000 2.056 206 L HA 0.024 4.363 4.340 -0.002 0.000 0.207 206 L C 0.096 176.752 176.870 -0.357 0.000 1.078 206 L CA 2.002 56.486 54.840 -0.593 0.000 0.749 206 L CB -2.123 39.116 42.059 -1.367 0.000 0.901 206 L HN 0.263 nan 8.230 nan 0.000 0.433 207 P HA -0.159 nan 4.420 nan 0.000 0.215 207 P C 1.553 178.782 177.300 -0.117 0.000 1.157 207 P CA 1.599 64.651 63.100 -0.080 0.000 0.874 207 P CB -0.201 31.476 31.700 -0.039 0.000 0.790 208 T N 0.346 114.819 114.554 -0.135 0.000 2.699 208 T HA -0.171 4.178 4.350 -0.002 0.000 0.268 208 T C 2.034 176.671 174.700 -0.105 0.000 1.036 208 T CA 2.068 64.100 62.100 -0.113 0.000 1.147 208 T CB -0.836 67.961 68.868 -0.119 0.000 0.862 208 T HN 0.159 nan 8.240 nan 0.000 0.446 209 A N 0.991 123.738 122.820 -0.121 0.000 2.014 209 A HA -0.006 4.313 4.320 -0.002 0.000 0.218 209 A C 2.118 179.649 177.584 -0.087 0.000 1.163 209 A CA 1.205 53.203 52.037 -0.065 0.000 0.652 209 A CB -0.337 18.642 19.000 -0.035 0.000 0.808 209 A HN 0.543 nan 8.150 nan 0.000 0.449 210 E N -0.187 119.872 120.200 -0.235 0.000 2.216 210 E HA -0.153 4.196 4.350 -0.002 0.000 0.192 210 E C 1.919 178.393 176.600 -0.210 0.000 0.988 210 E CA 1.035 57.166 56.400 -0.447 0.000 0.834 210 E CB -0.038 29.421 29.700 -0.402 0.000 0.772 210 E HN 0.914 nan 8.360 nan 0.000 0.479 211 E N 0.323 120.449 120.200 -0.123 0.000 2.299 211 E HA -0.024 4.324 4.350 -0.002 0.000 0.193 211 E C 1.440 178.012 176.600 -0.046 0.000 0.998 211 E CA 0.853 57.209 56.400 -0.074 0.000 0.851 211 E CB 0.186 29.848 29.700 -0.062 0.000 0.795 211 E HN 0.146 nan 8.360 nan 0.000 0.492 212 A N 0.441 123.239 122.820 -0.037 0.000 2.390 212 A HA 0.467 4.786 4.320 -0.002 0.000 0.232 212 A C 1.722 179.318 177.584 0.020 0.000 1.233 212 A CA 0.419 52.450 52.037 -0.011 0.000 0.907 212 A CB 0.094 19.084 19.000 -0.018 0.000 0.967 212 A HN 0.456 nan 8.150 nan 0.000 0.512 213 G N -0.736 108.090 108.800 0.045 0.000 2.189 213 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.267 213 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.267 213 G C 0.302 175.304 174.900 0.170 0.000 0.975 213 G CA 0.413 45.594 45.100 0.134 0.000 0.644 213 G HN 0.870 nan 8.290 nan 0.000 0.537 214 V N 0.540 120.535 119.914 0.135 0.000 2.614 214 V HA 0.405 4.524 4.120 -0.002 0.000 0.291 214 V C 0.675 176.870 176.094 0.169 0.000 1.049 214 V CA 0.027 62.387 62.300 0.101 0.000 1.038 214 V CB 1.435 33.286 31.823 0.048 0.000 0.980 214 V HN 0.333 nan 8.190 nan 0.000 0.481 215 K N 4.913 125.349 120.400 0.061 0.000 2.206 215 K HA 0.566 4.885 4.320 -0.002 0.000 0.264 215 K C -0.701 175.974 176.600 0.126 0.000 0.967 215 K CA -0.689 55.620 56.287 0.037 0.000 0.844 215 K CB 1.315 33.751 32.500 -0.106 0.000 1.099 215 K HN 0.456 nan 8.250 nan 0.000 0.441 216 M N 2.202 121.917 119.600 0.192 0.000 2.180 216 M HA 0.363 4.841 4.480 -0.002 0.000 0.358 216 M C -0.224 176.315 176.300 0.398 0.000 1.233 216 M CA -0.565 54.929 55.300 0.324 0.000 1.114 216 M CB 0.984 33.772 32.600 0.313 0.000 1.594 216 M HN 0.712 nan 8.290 nan 0.000 0.467 217 A N 4.811 127.888 122.820 0.428 0.000 2.357 217 A HA 0.715 5.034 4.320 -0.002 0.000 0.295 217 A C -0.789 176.812 177.584 0.030 0.000 1.121 217 A CA -0.678 51.522 52.037 0.271 0.000 0.742 217 A CB 0.973 20.142 19.000 0.281 0.000 1.181 217 A HN 0.922 nan 8.150 nan 0.000 0.454 218 I N 2.151 122.583 120.570 -0.231 0.000 2.396 218 I HA 0.307 4.476 4.170 -0.002 0.000 0.292 218 I C 0.076 175.901 176.117 -0.486 0.000 0.999 218 I CA -0.536 60.325 61.300 -0.733 0.000 1.310 218 I CB 0.804 38.213 38.000 -0.985 0.000 1.404 218 I HN 0.866 nan 8.210 nan 0.000 0.496 219 H N 8.376 127.145 119.070 -0.502 0.000 2.582 219 H HA 0.366 4.921 4.556 -0.002 0.000 0.345 219 H C -2.212 172.866 175.328 -0.417 0.000 1.104 219 H CA -1.057 54.750 56.048 -0.402 0.000 1.390 219 H CB 0.949 30.535 29.762 -0.294 0.000 1.461 219 H HN 0.330 nan 8.280 nan 0.000 0.551 220 P HA -0.019 nan 4.420 nan 0.000 0.272 220 P C -0.658 176.444 177.300 -0.330 0.000 1.230 220 P CA -0.245 62.494 63.100 -0.602 0.000 0.788 220 P CB 0.824 31.666 31.700 -1.429 0.000 0.949 221 D N 0.887 121.093 120.400 -0.324 0.000 2.399 221 D HA 0.164 4.803 4.640 -0.002 0.000 0.241 221 D C -0.080 176.023 176.300 -0.328 0.000 1.133 221 D CA 1.083 54.928 54.000 -0.258 0.000 0.890 221 D CB 0.158 40.811 40.800 -0.245 0.000 1.201 221 D HN 0.338 nan 8.370 nan 0.000 0.432 222 D N 1.343 121.590 120.400 -0.255 0.000 2.575 222 D HA 0.259 4.898 4.640 -0.002 0.000 0.250 222 D C -2.754 173.376 176.300 -0.283 0.000 1.279 222 D CA -2.047 51.780 54.000 -0.289 0.000 0.925 222 D CB 1.675 42.394 40.800 -0.134 0.000 1.261 222 D HN -0.069 nan 8.370 nan 0.000 0.567 223 P HA 0.193 nan 4.420 nan 0.000 0.270 223 P C -2.223 174.554 177.300 -0.872 0.000 1.223 223 P CA -1.244 61.319 63.100 -0.895 0.000 0.785 223 P CB 0.008 30.855 31.700 -1.421 0.000 0.923 224 P HA 0.108 nan 4.420 nan 0.000 0.235 224 P C -1.080 176.054 177.300 -0.278 0.000 1.725 224 P CA 0.192 63.018 63.100 -0.456 0.000 0.894 224 P CB -0.833 30.694 31.700 -0.288 0.000 1.704 225 Y N -4.033 116.157 120.300 -0.183 0.000 2.624 225 Y HA 0.672 5.220 4.550 -0.002 0.000 0.334 225 Y C 0.256 176.072 175.900 -0.140 0.000 1.155 225 Y CA -2.193 55.828 58.100 -0.132 0.000 1.046 225 Y CB 0.031 38.421 38.460 -0.116 0.000 1.316 225 Y HN -0.058 nan 8.280 nan 0.000 0.457 226 G N 1.657 110.543 108.800 0.144 0.000 2.491 226 G HA2 0.449 4.408 3.960 -0.002 0.000 0.238 226 G HA3 0.449 4.408 3.960 -0.002 0.000 0.238 226 G C -0.521 174.427 174.900 0.081 0.000 1.277 226 G CA -0.164 44.969 45.100 0.056 0.000 0.851 226 G HN 1.022 nan 8.290 nan 0.000 0.573 227 I N -2.029 118.523 120.570 -0.031 0.000 2.969 227 I HA 0.625 4.794 4.170 -0.002 0.000 0.307 227 I C -0.429 175.627 176.117 -0.101 0.000 1.149 227 I CA -1.358 59.839 61.300 -0.172 0.000 1.008 227 I CB 1.958 39.719 38.000 -0.398 0.000 1.232 227 I HN 0.485 nan 8.210 nan 0.000 0.435 228 F N 2.915 122.909 119.950 0.075 0.000 2.970 228 F HA -0.132 4.394 4.527 -0.002 0.000 0.251 228 F C 1.652 177.489 175.800 0.063 0.000 0.993 228 F CA 1.000 59.038 58.000 0.065 0.000 0.869 228 F CB -2.212 36.833 39.000 0.076 0.000 0.762 228 F HN 1.046 nan 8.300 nan 0.000 0.817 229 G N -0.026 108.878 108.800 0.173 0.000 2.352 229 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.295 229 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.295 229 G C 0.327 175.296 174.900 0.115 0.000 0.991 229 G CA 0.517 45.689 45.100 0.121 0.000 0.796 229 G HN 0.597 nan 8.290 nan 0.000 0.511 230 L N 1.371 122.664 121.223 0.116 0.000 2.326 230 L HA 0.388 4.727 4.340 -0.002 0.000 0.278 230 L C -1.326 175.538 176.870 -0.011 0.000 1.092 230 L CA -2.206 52.664 54.840 0.050 0.000 0.810 230 L CB 1.220 43.306 42.059 0.045 0.000 1.153 230 L HN -0.042 nan 8.230 nan 0.000 0.439 231 P HA 0.258 nan 4.420 nan 0.000 0.272 231 P C -1.076 176.155 177.300 -0.115 0.000 1.223 231 P CA -0.475 62.596 63.100 -0.048 0.000 0.784 231 P CB 1.095 32.784 31.700 -0.019 0.000 0.923 232 R N 1.173 121.615 120.500 -0.096 0.000 2.725 232 R HA 0.499 4.838 4.340 -0.002 0.000 0.277 232 R C 0.772 176.989 176.300 -0.139 0.000 0.987 232 R CA -0.580 55.436 56.100 -0.140 0.000 0.901 232 R CB 1.341 31.556 30.300 -0.142 0.000 1.207 232 R HN 0.486 nan 8.270 nan 0.000 0.463 233 I N -1.832 118.602 120.570 -0.227 0.000 4.624 233 I HA 0.395 4.564 4.170 -0.002 0.000 0.327 233 I C -0.025 175.944 176.117 -0.247 0.000 1.295 233 I CA -0.018 61.091 61.300 -0.318 0.000 1.267 233 I CB 0.709 38.194 38.000 -0.859 0.000 1.249 233 I HN 0.219 nan 8.210 nan 0.000 0.440 234 I N 4.310 124.739 120.570 -0.234 0.000 2.224 234 I HA 0.202 4.371 4.170 -0.002 0.000 0.293 234 I C 0.889 176.983 176.117 -0.039 0.000 1.155 234 I CA 0.339 61.557 61.300 -0.137 0.000 1.297 234 I CB -0.537 37.327 38.000 -0.227 0.000 1.487 234 I HN 0.380 nan 8.210 nan 0.000 0.564 235 T N -0.375 114.229 114.554 0.083 0.000 2.993 235 T HA 0.488 4.837 4.350 -0.002 0.000 0.260 235 T C 0.668 175.487 174.700 0.198 0.000 0.939 235 T CA 0.222 62.380 62.100 0.096 0.000 0.886 235 T CB 1.212 70.098 68.868 0.031 0.000 1.209 235 T HN 0.533 nan 8.240 nan 0.000 0.518 236 G N 0.727 109.604 108.800 0.128 0.000 2.428 236 G HA2 0.385 4.344 3.960 -0.002 0.000 0.304 236 G HA3 0.385 4.344 3.960 -0.002 0.000 0.304 236 G C -0.067 174.741 174.900 -0.153 0.000 1.303 236 G CA 0.175 45.229 45.100 -0.076 0.000 0.825 236 G HN 0.027 nan 8.290 nan 0.000 0.484 237 Q N -0.230 119.443 119.800 -0.211 0.000 2.082 237 Q HA -0.180 4.159 4.340 -0.002 0.000 0.211 237 Q C 2.112 178.004 176.000 -0.179 0.000 1.002 237 Q CA 3.211 58.873 55.803 -0.234 0.000 0.868 237 Q CB -0.407 28.185 28.738 -0.243 0.000 0.931 237 Q HN 0.614 nan 8.270 nan 0.000 0.414 238 E N -0.104 120.033 120.200 -0.105 0.000 2.048 238 E HA -0.230 4.119 4.350 -0.002 0.000 0.202 238 E C 1.870 178.503 176.600 0.054 0.000 1.021 238 E CA 1.900 58.274 56.400 -0.044 0.000 0.825 238 E CB -0.765 28.938 29.700 0.006 0.000 0.756 238 E HN 0.517 nan 8.360 nan 0.000 0.454 239 A N 0.208 123.125 122.820 0.163 0.000 1.883 239 A HA -0.208 4.111 4.320 -0.002 0.000 0.217 239 A C 2.523 180.320 177.584 0.355 0.000 1.186 239 A CA 1.777 54.050 52.037 0.394 0.000 0.624 239 A CB -0.938 18.251 19.000 0.315 0.000 0.822 239 A HN 0.154 nan 8.150 nan 0.000 0.444 240 V N 0.261 120.277 119.914 0.169 0.000 2.219 240 V HA -0.355 3.763 4.120 -0.002 0.000 0.248 240 V C 2.485 178.740 176.094 0.268 0.000 1.053 240 V CA 2.546 64.957 62.300 0.186 0.000 1.009 240 V CB -1.014 30.840 31.823 0.052 0.000 0.636 240 V HN 0.677 nan 8.190 nan 0.000 0.445 241 E N -0.335 119.951 120.200 0.143 0.000 2.033 241 E HA -0.294 4.055 4.350 -0.002 0.000 0.199 241 E C 2.493 179.161 176.600 0.113 0.000 1.011 241 E CA 1.499 57.983 56.400 0.140 0.000 0.815 241 E CB -0.345 29.342 29.700 -0.022 0.000 0.755 241 E HN 0.358 nan 8.360 nan 0.000 0.451 242 R N 0.271 120.795 120.500 0.040 0.000 2.103 242 R HA -0.184 4.155 4.340 -0.002 0.000 0.242 242 R C 2.275 178.593 176.300 0.030 0.000 1.142 242 R CA 1.400 57.431 56.100 -0.115 0.000 0.960 242 R CB -0.376 29.652 30.300 -0.453 0.000 0.858 242 R HN 0.197 nan 8.270 nan 0.000 0.439 243 F N 0.933 120.991 119.950 0.180 0.000 2.074 243 F HA -0.197 4.329 4.527 -0.001 0.000 0.293 243 F C 1.979 177.894 175.800 0.192 0.000 1.116 243 F CA 0.979 59.160 58.000 0.302 0.000 1.212 243 F CB -0.542 38.663 39.000 0.342 0.000 0.998 243 F HN -0.069 nan 8.300 nan 0.000 0.471 244 L N 1.295 122.691 121.223 0.289 0.000 2.064 244 L HA -0.335 4.004 4.340 -0.002 0.000 0.216 244 L C 2.005 178.873 176.870 -0.003 0.000 1.077 244 L CA 1.791 56.714 54.840 0.137 0.000 0.766 244 L CB -1.554 40.637 42.059 0.219 0.000 0.890 244 L HN 0.258 nan 8.230 nan 0.000 0.435 245 N N -1.045 117.659 118.700 0.006 0.000 2.409 245 N HA -0.017 4.722 4.740 -0.002 0.000 0.179 245 N C 1.804 177.284 175.510 -0.049 0.000 1.032 245 N CA 0.433 53.470 53.050 -0.020 0.000 0.898 245 N CB -0.156 38.318 38.487 -0.022 0.000 0.971 245 N HN 0.321 nan 8.380 nan 0.000 0.441 246 L N -1.320 119.856 121.223 -0.079 0.000 2.351 246 L HA -0.152 4.187 4.340 -0.002 0.000 0.220 246 L C -0.055 176.845 176.870 0.049 0.000 1.127 246 L CA 1.088 55.901 54.840 -0.044 0.000 0.786 246 L CB -0.240 41.767 42.059 -0.087 0.000 0.914 246 L HN 0.173 nan 8.230 nan 0.000 0.443 247 Y N -0.748 119.465 120.300 -0.145 0.000 2.577 247 Y HA 0.112 4.661 4.550 -0.002 0.000 0.294 247 Y C -0.591 175.260 175.900 -0.081 0.000 1.120 247 Y CA -1.440 56.593 58.100 -0.111 0.000 1.411 247 Y CB 0.229 38.609 38.460 -0.134 0.000 1.148 247 Y HN -0.063 nan 8.280 nan 0.000 0.515 248 D N 2.591 122.970 120.400 -0.034 0.000 2.422 248 D HA 0.303 4.942 4.640 -0.002 0.000 0.263 248 D C -0.358 175.954 176.300 0.020 0.000 1.334 248 D CA 1.024 55.022 54.000 -0.003 0.000 1.105 248 D CB 0.276 41.056 40.800 -0.034 0.000 1.107 248 D HN 0.277 nan 8.370 nan 0.000 0.522 249 S N 2.340 118.115 115.700 0.124 0.000 2.535 249 S HA 0.169 4.638 4.470 -0.002 0.000 0.272 249 S C 0.440 175.162 174.600 0.202 0.000 1.149 249 S CA -0.808 57.500 58.200 0.180 0.000 0.888 249 S CB 1.460 64.842 63.200 0.304 0.000 1.110 249 S HN 0.311 nan 8.310 nan 0.000 0.463 250 E N 1.311 121.627 120.200 0.193 0.000 2.409 250 E HA -0.048 4.301 4.350 -0.002 0.000 0.198 250 E C 0.545 177.196 176.600 0.086 0.000 1.024 250 E CA 0.982 57.462 56.400 0.133 0.000 0.861 250 E CB -0.088 29.664 29.700 0.087 0.000 0.788 250 E HN 0.691 nan 8.360 nan 0.000 0.521 251 H N -1.004 118.124 119.070 0.097 0.000 2.548 251 H HA 0.107 4.662 4.556 -0.002 0.000 0.265 251 H C 0.166 175.550 175.328 0.093 0.000 0.969 251 H CA 0.314 56.410 56.048 0.080 0.000 1.155 251 H CB 0.144 29.932 29.762 0.043 0.000 1.394 251 H HN -0.068 nan 8.280 nan 0.000 0.570 252 N N 1.039 119.863 118.700 0.207 0.000 2.801 252 N HA 0.276 5.015 4.740 -0.002 0.000 0.235 252 N C -0.355 175.328 175.510 0.289 0.000 1.069 252 N CA -0.161 53.000 53.050 0.184 0.000 0.946 252 N CB 0.379 38.910 38.487 0.073 0.000 1.212 252 N HN 0.318 nan 8.380 nan 0.000 0.509 253 G N 1.472 110.502 108.800 0.383 0.000 2.816 253 G HA2 0.563 4.521 3.960 -0.002 0.000 0.288 253 G HA3 0.563 4.521 3.960 -0.002 0.000 0.288 253 G C -0.474 174.625 174.900 0.331 0.000 1.334 253 G CA -0.858 44.447 45.100 0.343 0.000 0.978 253 G HN 0.507 nan 8.290 nan 0.000 0.493 254 I N -2.232 118.438 120.570 0.167 0.000 2.676 254 I HA 0.670 4.839 4.170 -0.002 0.000 0.309 254 I C -0.570 175.528 176.117 -0.032 0.000 0.990 254 I CA -0.596 60.696 61.300 -0.014 0.000 1.168 254 I CB 2.200 40.175 38.000 -0.042 0.000 1.343 254 I HN 0.240 nan 8.210 nan 0.000 0.482 255 T N 6.108 120.558 114.554 -0.173 0.000 2.738 255 T HA 0.272 4.621 4.350 -0.002 0.000 0.298 255 T C 0.050 174.485 174.700 -0.443 0.000 0.962 255 T CA -0.229 61.692 62.100 -0.298 0.000 0.972 255 T CB 0.443 69.051 68.868 -0.433 0.000 0.928 255 T HN 0.521 nan 8.240 nan 0.000 0.474 256 M N 4.982 124.369 119.600 -0.355 0.000 2.974 256 M HA 0.265 4.744 4.480 -0.002 0.000 0.301 256 M C -0.266 175.832 176.300 -0.337 0.000 1.409 256 M CA -1.636 53.500 55.300 -0.274 0.000 1.515 256 M CB -1.284 31.162 32.600 -0.257 0.000 1.163 256 M HN 0.594 nan 8.290 nan 0.000 0.520 257 C N 6.396 125.434 119.300 -0.436 0.000 2.218 257 C HA 0.283 4.742 4.460 -0.002 0.000 0.353 257 C C 2.052 176.930 174.990 -0.187 0.000 1.070 257 C CA -0.064 58.720 59.018 -0.390 0.000 1.497 257 C CB -1.925 25.424 27.740 -0.652 0.000 1.951 257 C HN 0.818 nan 8.230 nan 0.000 0.493 258 V N 4.885 124.741 119.914 -0.097 0.000 2.317 258 V HA -0.098 4.020 4.120 -0.002 0.000 0.251 258 V C 2.310 178.369 176.094 -0.058 0.000 1.065 258 V CA 2.669 64.949 62.300 -0.033 0.000 1.049 258 V CB -1.647 30.164 31.823 -0.019 0.000 0.651 258 V HN 0.786 nan 8.190 nan 0.000 0.450 259 G N -0.563 108.182 108.800 -0.092 0.000 2.446 259 G HA2 -0.247 3.712 3.960 -0.002 0.000 0.217 259 G HA3 -0.247 3.712 3.960 -0.002 0.000 0.217 259 G C 1.727 176.472 174.900 -0.259 0.000 1.168 259 G CA 1.237 46.252 45.100 -0.142 0.000 0.771 259 G HN 0.561 nan 8.290 nan 0.000 0.551 260 S N -0.172 115.342 115.700 -0.310 0.000 2.353 260 S HA -0.106 4.363 4.470 -0.002 0.000 0.222 260 S C 2.085 176.389 174.600 -0.494 0.000 1.035 260 S CA 1.265 59.190 58.200 -0.458 0.000 1.025 260 S CB -0.432 62.455 63.200 -0.521 0.000 0.902 260 S HN 0.548 nan 8.310 nan 0.000 0.440 261 Y N 1.002 121.126 120.300 -0.293 0.000 2.314 261 Y HA 0.004 4.553 4.550 -0.002 0.000 0.293 261 Y C 2.514 178.268 175.900 -0.244 0.000 1.129 261 Y CA 0.538 58.484 58.100 -0.257 0.000 1.201 261 Y CB -0.240 38.095 38.460 -0.208 0.000 0.999 261 Y HN 0.289 nan 8.280 nan 0.000 0.541 262 A N -0.678 122.093 122.820 -0.082 0.000 2.168 262 A HA -0.105 4.214 4.320 -0.002 0.000 0.215 262 A C 2.147 179.599 177.584 -0.221 0.000 1.152 262 A CA 1.307 53.276 52.037 -0.113 0.000 0.716 262 A CB -0.651 18.299 19.000 -0.082 0.000 0.794 262 A HN 0.360 nan 8.150 nan 0.000 0.465 263 S N 0.180 115.627 115.700 -0.422 0.000 2.442 263 S HA -0.088 4.381 4.470 -0.002 0.000 0.236 263 S C 0.668 175.006 174.600 -0.437 0.000 1.007 263 S CA 0.789 58.530 58.200 -0.766 0.000 0.965 263 S CB -0.166 62.041 63.200 -1.656 0.000 0.773 263 S HN 0.649 nan 8.310 nan 0.000 0.504 264 D N 0.920 121.184 120.400 -0.226 0.000 2.329 264 D HA 0.279 4.918 4.640 -0.002 0.000 0.232 264 D C -2.072 174.190 176.300 -0.064 0.000 1.088 264 D CA -2.482 51.488 54.000 -0.051 0.000 0.835 264 D CB 1.621 42.450 40.800 0.048 0.000 1.078 264 D HN -0.103 nan 8.370 nan 0.000 0.495 265 P HA -0.189 nan 4.420 nan 0.000 0.218 265 P C 1.009 178.287 177.300 -0.036 0.000 1.146 265 P CA 1.478 64.550 63.100 -0.046 0.000 0.813 265 P CB 0.186 31.862 31.700 -0.039 0.000 0.778 266 K N -1.666 118.713 120.400 -0.035 0.000 2.442 266 K HA -0.084 4.235 4.320 -0.002 0.000 0.198 266 K C 0.473 177.050 176.600 -0.037 0.000 1.044 266 K CA 1.038 57.306 56.287 -0.032 0.000 0.948 266 K CB -0.739 31.744 32.500 -0.029 0.000 0.762 266 K HN 0.047 nan 8.250 nan 0.000 0.472 267 N N 1.410 120.086 118.700 -0.041 0.000 2.473 267 N HA 0.070 4.809 4.740 -0.002 0.000 0.291 267 N C -1.440 174.031 175.510 -0.064 0.000 1.083 267 N CA -0.555 52.459 53.050 -0.059 0.000 0.951 267 N CB 1.446 39.903 38.487 -0.049 0.000 1.164 267 N HN 0.187 nan 8.380 nan 0.000 0.480 268 D N 1.950 122.300 120.400 -0.084 0.000 2.479 268 D HA 0.096 4.734 4.640 -0.002 0.000 0.247 268 D C 1.319 177.563 176.300 -0.093 0.000 1.119 268 D CA -0.660 53.297 54.000 -0.071 0.000 0.922 268 D CB 0.395 41.160 40.800 -0.058 0.000 1.014 268 D HN 0.283 nan 8.370 nan 0.000 0.510 269 V N 2.420 122.285 119.914 -0.081 0.000 2.324 269 V HA -0.246 3.873 4.120 -0.002 0.000 0.250 269 V C 2.296 178.341 176.094 -0.081 0.000 1.060 269 V CA 1.148 63.392 62.300 -0.092 0.000 1.042 269 V CB -0.977 30.817 31.823 -0.048 0.000 0.650 269 V HN 0.478 nan 8.190 nan 0.000 0.450 270 L N 0.498 121.692 121.223 -0.049 0.000 2.042 270 L HA -0.117 4.222 4.340 -0.002 0.000 0.210 270 L C 2.982 179.826 176.870 -0.044 0.000 1.076 270 L CA 1.821 56.640 54.840 -0.035 0.000 0.749 270 L CB -0.800 41.254 42.059 -0.009 0.000 0.893 270 L HN 0.471 nan 8.230 nan 0.000 0.432 271 A N -0.837 121.955 122.820 -0.047 0.000 1.930 271 A HA -0.157 4.162 4.320 -0.002 0.000 0.215 271 A C 2.285 179.842 177.584 -0.044 0.000 1.176 271 A CA 1.171 53.186 52.037 -0.038 0.000 0.632 271 A CB -0.346 18.629 19.000 -0.041 0.000 0.819 271 A HN 0.297 nan 8.150 nan 0.000 0.445 272 M N -0.734 118.808 119.600 -0.098 0.000 2.175 272 M HA -0.119 4.360 4.480 -0.002 0.000 0.264 272 M C 2.175 178.419 176.300 -0.093 0.000 1.063 272 M CA 1.779 57.005 55.300 -0.123 0.000 1.119 272 M CB -0.390 32.040 32.600 -0.283 0.000 1.377 272 M HN 0.468 nan 8.290 nan 0.000 0.415 273 T N -0.290 114.186 114.554 -0.130 0.000 2.668 273 T HA -0.188 4.161 4.350 -0.002 0.000 0.262 273 T C 1.551 176.129 174.700 -0.204 0.000 1.045 273 T CA 1.607 63.605 62.100 -0.170 0.000 1.152 273 T CB -0.255 68.516 68.868 -0.162 0.000 0.864 273 T HN 0.457 nan 8.240 nan 0.000 0.419 274 E N -0.032 120.061 120.200 -0.178 0.000 2.048 274 E HA -0.259 4.090 4.350 -0.002 0.000 0.202 274 E C 2.007 178.462 176.600 -0.242 0.000 1.021 274 E CA 1.589 57.833 56.400 -0.261 0.000 0.825 274 E CB -0.381 29.246 29.700 -0.122 0.000 0.756 274 E HN 0.570 nan 8.360 nan 0.000 0.454 275 Y N 0.580 120.772 120.300 -0.180 0.000 2.062 275 Y HA -0.356 4.193 4.550 -0.002 0.000 0.276 275 Y C 2.011 177.827 175.900 -0.141 0.000 1.189 275 Y CA 2.413 60.432 58.100 -0.135 0.000 1.130 275 Y CB -0.745 37.650 38.460 -0.109 0.000 0.959 275 Y HN 0.170 nan 8.280 nan 0.000 0.499 276 A N -0.319 122.350 122.820 -0.252 0.000 2.014 276 A HA -0.040 4.278 4.320 -0.002 0.000 0.218 276 A C 2.313 179.720 177.584 -0.294 0.000 1.163 276 A CA 1.282 53.149 52.037 -0.283 0.000 0.652 276 A CB -0.915 18.025 19.000 -0.101 0.000 0.808 276 A HN 0.573 nan 8.150 nan 0.000 0.449 277 L N -0.684 120.330 121.223 -0.349 0.000 2.056 277 L HA -0.176 4.163 4.340 -0.002 0.000 0.207 277 L C 2.462 179.154 176.870 -0.297 0.000 1.078 277 L CA 1.534 56.155 54.840 -0.364 0.000 0.749 277 L CB -0.366 41.320 42.059 -0.623 0.000 0.901 277 L HN 0.333 nan 8.230 nan 0.000 0.433 278 K N -0.157 120.027 120.400 -0.361 0.000 2.211 278 K HA -0.147 4.172 4.320 -0.002 0.000 0.204 278 K C 1.801 178.329 176.600 -0.121 0.000 1.047 278 K CA 1.078 57.284 56.287 -0.136 0.000 0.935 278 K CB -0.050 32.377 32.500 -0.121 0.000 0.728 278 K HN 0.244 nan 8.250 nan 0.000 0.452 279 R N 0.699 121.065 120.500 -0.224 0.000 2.356 279 R HA 0.037 4.376 4.340 -0.002 0.000 0.234 279 R C -0.069 176.201 176.300 -0.051 0.000 0.929 279 R CA -0.077 55.933 56.100 -0.151 0.000 1.084 279 R CB -0.211 29.947 30.300 -0.236 0.000 1.105 279 R HN 0.189 nan 8.270 nan 0.000 0.515 280 N N 1.124 119.816 118.700 -0.013 0.000 2.714 280 N HA -0.202 4.537 4.740 -0.002 0.000 0.252 280 N C -0.094 175.453 175.510 0.062 0.000 1.014 280 N CA 0.384 53.466 53.050 0.053 0.000 0.735 280 N CB -0.148 38.372 38.487 0.056 0.000 0.924 280 N HN 0.101 nan 8.380 nan 0.000 0.540 281 R N -0.099 120.424 120.500 0.038 0.000 2.508 281 R HA 0.328 4.667 4.340 -0.002 0.000 0.300 281 R C -0.022 176.336 176.300 0.096 0.000 0.970 281 R CA -0.096 56.044 56.100 0.068 0.000 1.102 281 R CB 0.368 30.692 30.300 0.040 0.000 1.246 281 R HN 0.414 nan 8.270 nan 0.000 0.539 282 I N 1.417 122.056 120.570 0.115 0.000 2.312 282 I HA 0.167 4.336 4.170 -0.002 0.000 0.291 282 I C 0.314 176.665 176.117 0.391 0.000 1.031 282 I CA 0.030 61.406 61.300 0.126 0.000 1.293 282 I CB 0.934 38.817 38.000 -0.195 0.000 1.403 282 I HN 0.014 nan 8.210 nan 0.000 0.484 283 N N 6.671 125.566 118.700 0.326 0.000 2.234 283 N HA 0.348 5.087 4.740 -0.002 0.000 0.227 283 N C -0.667 175.147 175.510 0.506 0.000 1.151 283 N CA -0.133 53.133 53.050 0.360 0.000 0.865 283 N CB 0.830 39.446 38.487 0.215 0.000 1.066 283 N HN 0.496 nan 8.380 nan 0.000 0.515 284 F N 0.420 120.600 119.950 0.384 0.000 2.822 284 F HA 0.203 4.729 4.527 -0.002 0.000 0.323 284 F C -2.121 173.728 175.800 0.082 0.000 1.133 284 F CA -1.124 57.057 58.000 0.302 0.000 0.941 284 F CB 0.902 40.009 39.000 0.178 0.000 1.263 284 F HN -0.253 nan 8.300 nan 0.000 0.451 285 M N 4.676 124.240 119.600 -0.059 0.000 2.326 285 M HA 0.354 4.833 4.480 -0.002 0.000 0.292 285 M C -1.500 174.559 176.300 -0.402 0.000 1.081 285 M CA -0.247 54.830 55.300 -0.373 0.000 0.919 285 M CB 2.154 34.516 32.600 -0.397 0.000 1.634 285 M HN 0.642 nan 8.290 nan 0.000 0.451 286 H N 0.546 119.281 119.070 -0.559 0.000 2.466 286 H HA 0.374 4.929 4.556 -0.002 0.000 0.338 286 H C -0.352 174.802 175.328 -0.291 0.000 1.091 286 H CA -0.288 55.513 56.048 -0.411 0.000 1.207 286 H CB 2.051 31.616 29.762 -0.329 0.000 1.466 286 H HN 0.535 nan 8.280 nan 0.000 0.493 287 T N 4.123 118.575 114.554 -0.171 0.000 3.466 287 T HA 0.146 4.494 4.350 -0.002 0.000 0.297 287 T C -0.289 174.511 174.700 0.167 0.000 1.640 287 T CA -0.716 61.313 62.100 -0.119 0.000 1.631 287 T CB -0.396 68.202 68.868 -0.449 0.000 0.928 287 T HN 0.574 nan 8.240 nan 0.000 0.688 288 R N 2.598 123.170 120.500 0.120 0.000 2.486 288 R HA 0.581 4.920 4.340 -0.002 0.000 0.286 288 R C -0.668 175.649 176.300 0.029 0.000 0.999 288 R CA -0.613 55.534 56.100 0.079 0.000 0.993 288 R CB 0.687 30.977 30.300 -0.017 0.000 1.084 288 R HN 0.304 nan 8.270 nan 0.000 0.487 289 N N 2.379 121.047 118.700 -0.052 0.000 2.321 289 N HA 0.404 5.142 4.740 -0.002 0.000 0.299 289 N C -1.479 174.006 175.510 -0.042 0.000 1.048 289 N CA -0.566 52.471 53.050 -0.021 0.000 0.836 289 N CB 2.015 40.509 38.487 0.012 0.000 1.269 289 N HN 0.470 nan 8.380 nan 0.000 0.486 290 V N -0.577 119.331 119.914 -0.011 0.000 3.130 290 V HA 0.784 4.903 4.120 -0.002 0.000 0.310 290 V C -0.445 175.683 176.094 0.057 0.000 1.158 290 V CA -0.684 61.633 62.300 0.029 0.000 1.029 290 V CB 1.509 33.333 31.823 0.002 0.000 1.057 290 V HN 0.601 nan 8.190 nan 0.000 0.436 291 T N 1.551 116.181 114.554 0.126 0.000 2.824 291 T HA 0.855 5.204 4.350 -0.002 0.000 0.282 291 T C -0.323 174.474 174.700 0.161 0.000 0.993 291 T CA 0.408 62.606 62.100 0.164 0.000 0.967 291 T CB 0.925 69.931 68.868 0.230 0.000 0.960 291 T HN 1.770 nan 8.240 nan 0.000 0.441 292 A N 3.013 125.869 122.820 0.059 0.000 2.387 292 A HA 1.075 5.393 4.320 -0.002 0.000 0.298 292 A C 0.276 177.729 177.584 -0.218 0.000 1.165 292 A CA -0.328 51.597 52.037 -0.186 0.000 0.814 292 A CB 1.595 20.495 19.000 -0.166 0.000 1.357 292 A HN 1.282 nan 8.150 nan 0.000 0.443 293 G N -2.554 105.866 108.800 -0.634 0.000 2.619 293 G HA2 0.608 4.567 3.960 -0.002 0.000 0.305 293 G HA3 0.608 4.567 3.960 -0.002 0.000 0.305 293 G C 0.569 175.329 174.900 -0.235 0.000 1.330 293 G CA 0.299 45.219 45.100 -0.300 0.000 0.789 293 G HN 1.547 nan 8.290 nan 0.000 0.487 294 A N -0.309 122.515 122.820 0.006 0.000 2.024 294 A HA 0.002 4.321 4.320 -0.002 0.000 0.220 294 A C 1.885 179.487 177.584 0.031 0.000 1.164 294 A CA 2.136 54.176 52.037 0.004 0.000 0.643 294 A CB -0.891 18.145 19.000 0.060 0.000 0.806 294 A HN 1.041 nan 8.150 nan 0.000 0.451 295 W N -1.252 120.067 121.300 0.033 0.000 2.699 295 W HA 0.355 5.014 4.660 -0.001 0.000 0.249 295 W C 0.616 177.165 176.519 0.049 0.000 1.280 295 W CA 0.712 58.069 57.345 0.020 0.000 1.345 295 W CB -1.314 28.152 29.460 0.010 0.000 1.128 295 W HN 0.624 nan 8.180 nan 0.000 0.642 296 G N 1.842 110.462 108.800 -0.301 0.000 2.341 296 G HA2 0.097 4.056 3.960 -0.002 0.000 0.196 296 G HA3 0.097 4.056 3.960 -0.002 0.000 0.196 296 G C -1.100 173.340 174.900 -0.766 0.000 1.231 296 G CA -0.348 44.657 45.100 -0.158 0.000 1.155 296 G HN 0.717 nan 8.290 nan 0.000 0.529 297 F N -1.661 117.864 119.950 -0.709 0.000 2.741 297 F HA 0.894 5.420 4.527 -0.001 0.000 0.313 297 F C -0.915 174.814 175.800 -0.118 0.000 1.153 297 F CA -0.671 56.926 58.000 -0.672 0.000 0.931 297 F CB 1.762 40.554 39.000 -0.347 0.000 1.335 297 F HN 0.857 nan 8.300 nan 0.000 0.460 298 Q N 0.756 120.677 119.800 0.202 0.000 2.379 298 Q HA 0.422 4.761 4.340 -0.002 0.000 0.278 298 Q C -1.685 174.415 176.000 0.166 0.000 1.068 298 Q CA -0.717 55.190 55.803 0.173 0.000 0.816 298 Q CB 2.790 31.710 28.738 0.304 0.000 1.387 298 Q HN 0.794 nan 8.270 nan 0.000 0.413 299 E N 1.279 121.524 120.200 0.075 0.000 2.343 299 E HA 0.319 4.668 4.350 -0.002 0.000 0.269 299 E C -0.461 176.138 176.600 -0.002 0.000 1.047 299 E CA -0.093 56.313 56.400 0.010 0.000 0.874 299 E CB 1.414 31.073 29.700 -0.069 0.000 1.033 299 E HN 0.692 nan 8.360 nan 0.000 0.409 300 T N -1.956 112.571 114.554 -0.045 0.000 2.858 300 T HA 0.665 5.014 4.350 -0.002 0.000 0.285 300 T C 0.048 174.668 174.700 -0.133 0.000 1.052 300 T CA -0.951 61.119 62.100 -0.049 0.000 1.009 300 T CB 1.187 70.047 68.868 -0.013 0.000 1.241 300 T HN 0.501 nan 8.240 nan 0.000 0.542 301 A N 0.157 122.910 122.820 -0.112 0.000 2.547 301 A HA 0.213 4.532 4.320 -0.002 0.000 0.233 301 A C 1.017 178.498 177.584 -0.171 0.000 1.067 301 A CA 0.241 52.196 52.037 -0.136 0.000 0.763 301 A CB -0.698 18.241 19.000 -0.101 0.000 1.007 301 A HN 1.051 nan 8.150 nan 0.000 0.506 302 H N 0.632 119.645 119.070 -0.095 0.000 2.352 302 H HA -0.062 4.493 4.556 -0.002 0.000 0.299 302 H C 0.931 176.129 175.328 -0.217 0.000 1.097 302 H CA 1.296 57.321 56.048 -0.038 0.000 1.311 302 H CB -0.378 29.464 29.762 0.133 0.000 1.377 302 H HN 0.537 nan 8.280 nan 0.000 0.504 303 L N 1.181 122.095 121.223 -0.514 0.000 2.667 303 L HA -0.183 4.156 4.340 -0.002 0.000 0.296 303 L C 1.167 177.957 176.870 -0.135 0.000 1.252 303 L CA 0.375 54.848 54.840 -0.611 0.000 0.891 303 L CB 0.484 42.239 42.059 -0.506 0.000 1.141 303 L HN 0.130 nan 8.230 nan 0.000 0.501 304 S N 2.398 118.110 115.700 0.020 0.000 2.349 304 S HA -0.184 4.285 4.470 -0.002 0.000 0.216 304 S C 1.459 176.078 174.600 0.032 0.000 1.033 304 S CA 1.391 59.632 58.200 0.068 0.000 1.021 304 S CB -0.377 62.888 63.200 0.109 0.000 0.968 304 S HN 0.827 nan 8.310 nan 0.000 0.426 305 Q N 0.343 120.159 119.800 0.026 0.000 2.458 305 Q HA -0.151 4.188 4.340 -0.002 0.000 0.215 305 Q C 1.917 177.923 176.000 0.010 0.000 0.989 305 Q CA 1.063 56.878 55.803 0.020 0.000 0.895 305 Q CB -0.276 28.473 28.738 0.018 0.000 0.934 305 Q HN 0.583 nan 8.270 nan 0.000 0.475 306 A N -0.732 122.083 122.820 -0.008 0.000 2.132 306 A HA 0.256 4.575 4.320 -0.002 0.000 0.213 306 A C 1.016 178.610 177.584 0.016 0.000 1.154 306 A CA 0.892 52.924 52.037 -0.008 0.000 0.753 306 A CB 0.255 19.231 19.000 -0.040 0.000 0.826 306 A HN 0.389 nan 8.150 nan 0.000 0.469 307 G N -1.487 107.328 108.800 0.024 0.000 3.247 307 G HA2 0.459 4.418 3.960 -0.002 0.000 0.226 307 G HA3 0.459 4.418 3.960 -0.002 0.000 0.226 307 G C -0.694 174.237 174.900 0.051 0.000 1.220 307 G CA 0.220 45.346 45.100 0.044 0.000 0.875 307 G HN -0.043 nan 8.290 nan 0.000 0.606 308 D N -0.738 119.691 120.400 0.049 0.000 2.479 308 D HA 0.222 4.861 4.640 -0.002 0.000 0.216 308 D C 0.617 176.938 176.300 0.036 0.000 1.110 308 D CA 0.106 54.133 54.000 0.044 0.000 0.841 308 D CB 0.907 41.731 40.800 0.041 0.000 1.040 308 D HN 0.222 nan 8.370 nan 0.000 0.505 309 I N 1.243 121.838 120.570 0.042 0.000 2.353 309 I HA 0.149 4.318 4.170 -0.002 0.000 0.293 309 I C 0.061 176.222 176.117 0.073 0.000 0.992 309 I CA -0.691 60.639 61.300 0.050 0.000 1.268 309 I CB 1.355 39.389 38.000 0.057 0.000 1.387 309 I HN -0.282 nan 8.210 nan 0.000 0.478 310 D N 7.301 127.741 120.400 0.067 0.000 2.494 310 D HA 0.131 4.770 4.640 -0.002 0.000 0.217 310 D C 1.046 177.407 176.300 0.101 0.000 1.153 310 D CA -0.358 53.690 54.000 0.080 0.000 0.954 310 D CB 0.769 41.605 40.800 0.061 0.000 1.034 310 D HN 0.344 nan 8.370 nan 0.000 0.518 311 M N 1.891 121.578 119.600 0.146 0.000 2.195 311 M HA -0.186 4.293 4.480 -0.002 0.000 0.260 311 M C 1.736 178.118 176.300 0.137 0.000 1.066 311 M CA 0.966 56.383 55.300 0.196 0.000 1.089 311 M CB -1.090 31.667 32.600 0.261 0.000 1.377 311 M HN 0.545 nan 8.290 nan 0.000 0.411 312 N N 0.406 119.159 118.700 0.089 0.000 2.039 312 N HA -0.128 4.611 4.740 -0.002 0.000 0.193 312 N C 1.707 177.264 175.510 0.079 0.000 1.044 312 N CA 1.669 54.755 53.050 0.060 0.000 0.847 312 N CB 0.093 38.609 38.487 0.048 0.000 1.030 312 N HN 0.293 nan 8.380 nan 0.000 0.422 313 A N 1.035 123.899 122.820 0.073 0.000 1.958 313 A HA -0.137 4.182 4.320 -0.002 0.000 0.221 313 A C 2.462 180.087 177.584 0.070 0.000 1.178 313 A CA 1.737 53.814 52.037 0.067 0.000 0.642 313 A CB -0.913 18.119 19.000 0.054 0.000 0.816 313 A HN 0.266 nan 8.150 nan 0.000 0.453 314 V N -0.575 119.383 119.914 0.074 0.000 2.237 314 V HA -0.234 3.885 4.120 -0.002 0.000 0.245 314 V C 2.589 178.725 176.094 0.070 0.000 1.046 314 V CA 2.049 64.382 62.300 0.056 0.000 1.007 314 V CB -1.000 30.866 31.823 0.073 0.000 0.638 314 V HN 0.526 nan 8.190 nan 0.000 0.445 315 V N -0.094 119.896 119.914 0.128 0.000 2.515 315 V HA -0.245 3.874 4.120 -0.002 0.000 0.250 315 V C 2.417 178.614 176.094 0.172 0.000 1.058 315 V CA 2.578 64.975 62.300 0.162 0.000 1.064 315 V CB -0.518 31.450 31.823 0.241 0.000 0.675 315 V HN 0.608 nan 8.190 nan 0.000 0.461 316 K N -0.291 120.193 120.400 0.140 0.000 2.001 316 K HA -0.211 4.108 4.320 -0.002 0.000 0.214 316 K C 2.141 178.835 176.600 0.156 0.000 1.050 316 K CA 2.537 58.904 56.287 0.133 0.000 0.934 316 K CB -0.443 32.116 32.500 0.099 0.000 0.718 316 K HN 0.574 nan 8.250 nan 0.000 0.443 317 L N 0.986 122.295 121.223 0.142 0.000 1.963 317 L HA -0.300 4.039 4.340 -0.002 0.000 0.220 317 L C 2.551 179.561 176.870 0.233 0.000 1.076 317 L CA 1.615 56.568 54.840 0.187 0.000 0.772 317 L CB -0.612 41.484 42.059 0.061 0.000 0.892 317 L HN 0.320 nan 8.230 nan 0.000 0.435 318 L N -0.996 120.304 121.223 0.129 0.000 2.064 318 L HA -0.315 4.024 4.340 -0.002 0.000 0.216 318 L C 2.494 179.549 176.870 0.307 0.000 1.077 318 L CA 1.433 56.373 54.840 0.166 0.000 0.766 318 L CB -0.563 41.552 42.059 0.093 0.000 0.890 318 L HN 0.154 nan 8.230 nan 0.000 0.435 319 V N -0.312 119.771 119.914 0.282 0.000 2.229 319 V HA -0.288 3.831 4.120 -0.002 0.000 0.243 319 V C 2.027 178.244 176.094 0.206 0.000 1.042 319 V CA 2.014 64.480 62.300 0.276 0.000 1.000 319 V CB -0.453 31.522 31.823 0.254 0.000 0.637 319 V HN 0.430 nan 8.190 nan 0.000 0.446 320 D N -1.149 119.351 120.400 0.167 0.000 2.332 320 D HA -0.205 4.434 4.640 -0.002 0.000 0.209 320 D C 1.237 177.490 176.300 -0.080 0.000 0.988 320 D CA 1.604 55.634 54.000 0.050 0.000 0.912 320 D CB -0.160 40.672 40.800 0.053 0.000 0.899 320 D HN 0.637 nan 8.370 nan 0.000 0.477 321 Y N 0.324 120.683 120.300 0.098 0.000 2.636 321 Y HA 0.086 4.635 4.550 -0.002 0.000 0.260 321 Y C 0.111 176.089 175.900 0.130 0.000 1.177 321 Y CA -0.596 57.564 58.100 0.100 0.000 1.209 321 Y CB 0.238 38.754 38.460 0.093 0.000 1.166 321 Y HN -0.189 nan 8.280 nan 0.000 0.531 322 D N 0.061 120.586 120.400 0.208 0.000 2.706 322 D HA -0.287 4.351 4.640 -0.002 0.000 0.230 322 D C -0.054 176.360 176.300 0.190 0.000 1.184 322 D CA 0.758 54.859 54.000 0.168 0.000 0.628 322 D CB -0.683 40.171 40.800 0.091 0.000 1.019 322 D HN 0.483 nan 8.370 nan 0.000 0.415 323 W N 1.142 122.495 121.300 0.088 0.000 2.148 323 W HA 0.103 4.761 4.660 -0.002 0.000 0.347 323 W C 0.321 176.824 176.519 -0.025 0.000 1.288 323 W CA 0.316 57.683 57.345 0.035 0.000 1.252 323 W CB 0.542 30.017 29.460 0.025 0.000 1.156 323 W HN 0.018 nan 8.180 nan 0.000 0.580 324 Q N 4.092 123.114 119.800 -1.297 0.000 2.263 324 Q HA 0.613 4.952 4.340 -0.002 0.000 0.266 324 Q C -0.198 174.863 176.000 -1.566 0.000 1.002 324 Q CA -0.512 54.566 55.803 -1.208 0.000 0.790 324 Q CB 1.957 30.304 28.738 -0.651 0.000 1.272 324 Q HN 0.812 nan 8.270 nan 0.000 0.435 325 G N 0.814 108.774 108.800 -1.399 0.000 2.341 325 G HA2 0.206 4.165 3.960 -0.002 0.000 0.293 325 G HA3 0.206 4.165 3.960 -0.002 0.000 0.293 325 G C -1.323 173.294 174.900 -0.472 0.000 1.298 325 G CA -0.685 43.929 45.100 -0.810 0.000 0.868 325 G HN 0.528 nan 8.290 nan 0.000 0.540 326 S N -0.952 114.757 115.700 0.015 0.000 2.578 326 S HA 0.759 5.227 4.470 -0.002 0.000 0.283 326 S C -0.232 174.696 174.600 0.547 0.000 1.195 326 S CA -0.694 57.626 58.200 0.199 0.000 1.050 326 S CB 1.995 65.260 63.200 0.107 0.000 1.012 326 S HN 1.271 nan 8.310 nan 0.000 0.511 327 L N 2.111 123.546 121.223 0.354 0.000 2.317 327 L HA 0.646 4.985 4.340 -0.002 0.000 0.281 327 L C -0.284 176.666 176.870 0.134 0.000 1.024 327 L CA -0.807 54.160 54.840 0.212 0.000 0.810 327 L CB 1.352 43.431 42.059 0.033 0.000 1.240 327 L HN 0.829 nan 8.230 nan 0.000 0.427 328 R N 6.495 127.015 120.500 0.033 0.000 2.439 328 R HA 0.549 4.888 4.340 -0.002 0.000 0.310 328 R C -2.676 173.493 176.300 -0.219 0.000 0.955 328 R CA -1.936 54.143 56.100 -0.034 0.000 0.853 328 R CB 1.730 32.030 30.300 -0.000 0.000 1.171 328 R HN 0.414 nan 8.270 nan 0.000 0.449 329 P HA 0.100 nan 4.420 nan 0.000 0.274 329 P C -0.996 176.239 177.300 -0.109 0.000 1.231 329 P CA -0.129 62.871 63.100 -0.166 0.000 0.790 329 P CB 1.089 32.719 31.700 -0.118 0.000 0.951 330 D N -0.726 119.751 120.400 0.128 0.000 2.627 330 D HA 0.191 4.830 4.640 -0.002 0.000 0.259 330 D C -0.350 175.950 176.300 -0.000 0.000 1.164 330 D CA -0.586 53.393 54.000 -0.034 0.000 1.087 330 D CB 0.132 40.945 40.800 0.021 0.000 1.217 330 D HN 0.374 nan 8.370 nan 0.000 0.630 331 H N -0.552 118.264 119.070 -0.423 0.000 2.029 331 H HA -0.011 4.544 4.556 -0.002 0.000 0.274 331 H C 0.697 175.886 175.328 -0.231 0.000 0.671 331 H CA 1.061 56.853 56.048 -0.427 0.000 1.279 331 H CB -0.712 28.832 29.762 -0.363 0.000 1.366 331 H HN 0.279 nan 8.280 nan 0.000 0.309 332 G N 2.907 111.662 108.800 -0.076 0.000 2.537 332 G HA2 0.376 4.335 3.960 -0.002 0.000 0.273 332 G HA3 0.376 4.335 3.960 -0.002 0.000 0.273 332 G C 0.212 175.079 174.900 -0.056 0.000 1.189 332 G CA -1.032 44.084 45.100 0.025 0.000 0.881 332 G HN 0.535 nan 8.290 nan 0.000 0.535 333 R N -0.730 119.734 120.500 -0.060 0.000 2.919 333 R HA 0.238 4.577 4.340 -0.002 0.000 0.284 333 R C 0.736 177.013 176.300 -0.039 0.000 1.104 333 R CA -0.150 55.916 56.100 -0.057 0.000 1.207 333 R CB 0.397 30.655 30.300 -0.069 0.000 1.162 333 R HN 0.455 nan 8.270 nan 0.000 0.561 334 R N 2.158 122.651 120.500 -0.012 0.000 2.346 334 R HA 0.201 4.540 4.340 -0.002 0.000 0.309 334 R C -0.754 175.554 176.300 0.014 0.000 1.119 334 R CA -0.243 55.876 56.100 0.030 0.000 1.112 334 R CB 0.036 30.390 30.300 0.089 0.000 1.132 334 R HN 0.514 nan 8.270 nan 0.000 0.538 335 I N 0.601 121.146 120.570 -0.042 0.000 3.002 335 I HA 0.469 4.638 4.170 -0.002 0.000 0.310 335 I C -0.524 175.582 176.117 -0.019 0.000 1.087 335 I CA -0.758 60.447 61.300 -0.158 0.000 1.017 335 I CB 1.091 38.775 38.000 -0.526 0.000 1.226 335 I HN 0.730 nan 8.210 nan 0.000 0.443 336 W N 3.974 125.277 121.300 0.005 0.000 4.706 336 W HA -0.111 4.547 4.660 -0.003 0.000 0.366 336 W C 1.282 177.802 176.519 0.001 0.000 1.382 336 W CA 1.054 58.345 57.345 -0.090 0.000 0.832 336 W CB -2.341 26.896 29.460 -0.370 0.000 2.504 336 W HN 1.445 nan 8.180 nan 0.000 1.403 337 G N 0.034 108.980 108.800 0.244 0.000 2.225 337 G HA2 -0.326 3.633 3.960 -0.002 0.000 0.267 337 G HA3 -0.326 3.633 3.960 -0.002 0.000 0.267 337 G C 0.293 175.340 174.900 0.245 0.000 1.024 337 G CA 0.262 45.479 45.100 0.194 0.000 0.784 337 G HN 0.466 nan 8.290 nan 0.000 0.507 338 D N -0.500 120.097 120.400 0.328 0.000 2.455 338 D HA 0.246 4.885 4.640 -0.002 0.000 0.241 338 D C 1.425 177.831 176.300 0.177 0.000 1.138 338 D CA 0.268 54.459 54.000 0.318 0.000 0.877 338 D CB 0.517 41.496 40.800 0.298 0.000 1.187 338 D HN 0.522 nan 8.370 nan 0.000 0.451 339 Q N 0.523 120.403 119.800 0.134 0.000 2.353 339 Q HA 0.054 4.393 4.340 -0.002 0.000 0.240 339 Q C 0.281 176.323 176.000 0.070 0.000 0.868 339 Q CA -0.069 55.792 55.803 0.096 0.000 0.944 339 Q CB 0.392 29.180 28.738 0.084 0.000 1.104 339 Q HN 0.651 nan 8.270 nan 0.000 0.531 340 T N -0.555 114.028 114.554 0.049 0.000 2.800 340 T HA -0.039 4.310 4.350 -0.002 0.000 0.283 340 T C 0.578 175.292 174.700 0.024 0.000 0.999 340 T CA 0.331 62.441 62.100 0.017 0.000 1.176 340 T CB 0.825 69.690 68.868 -0.005 0.000 0.973 340 T HN 0.078 nan 8.240 nan 0.000 0.519 341 K N 1.723 122.127 120.400 0.006 0.000 2.361 341 K HA 0.114 4.433 4.320 -0.002 0.000 0.194 341 K C 0.519 177.120 176.600 0.002 0.000 1.032 341 K CA -0.077 56.228 56.287 0.029 0.000 1.048 341 K CB 0.326 32.850 32.500 0.041 0.000 0.842 341 K HN 0.713 nan 8.250 nan 0.000 0.526 342 T N 3.505 118.025 114.554 -0.057 0.000 2.908 342 T HA -0.011 4.338 4.350 -0.002 0.000 0.301 342 T C -1.997 172.709 174.700 0.010 0.000 1.019 342 T CA -1.077 60.972 62.100 -0.085 0.000 1.152 342 T CB 0.704 69.392 68.868 -0.301 0.000 0.966 342 T HN 0.114 nan 8.240 nan 0.000 0.540 343 P HA -0.245 nan 4.420 nan 0.000 0.257 343 P C 0.888 178.163 177.300 -0.043 0.000 0.804 343 P CA 1.556 64.655 63.100 -0.001 0.000 1.101 343 P CB -0.189 31.466 31.700 -0.074 0.000 0.807 344 G N -2.736 105.971 108.800 -0.155 0.000 4.644 344 G HA2 0.337 4.296 3.960 -0.002 0.000 0.307 344 G HA3 0.337 4.296 3.960 -0.002 0.000 0.307 344 G C -0.484 174.083 174.900 -0.554 0.000 1.331 344 G CA 0.023 44.944 45.100 -0.298 0.000 1.059 344 G HN 0.296 nan 8.290 nan 0.000 0.590 345 Y N 0.313 120.498 120.300 -0.192 0.000 2.716 345 Y HA 0.347 4.895 4.550 -0.002 0.000 0.260 345 Y C 1.699 177.558 175.900 -0.068 0.000 1.141 345 Y CA -0.953 57.058 58.100 -0.148 0.000 1.168 345 Y CB 0.982 39.352 38.460 -0.151 0.000 1.189 345 Y HN 0.319 nan 8.280 nan 0.000 0.549 346 G N 0.055 108.864 108.800 0.015 0.000 2.636 346 G HA2 0.127 4.086 3.960 -0.002 0.000 0.246 346 G HA3 0.127 4.086 3.960 -0.002 0.000 0.246 346 G C 0.830 175.736 174.900 0.010 0.000 1.216 346 G CA -0.301 44.788 45.100 -0.017 0.000 0.854 346 G HN 0.337 nan 8.290 nan 0.000 0.572 347 L N 0.749 121.903 121.223 -0.115 0.000 2.109 347 L HA 0.066 4.405 4.340 -0.002 0.000 0.207 347 L C 2.334 179.269 176.870 0.107 0.000 1.086 347 L CA 1.472 56.320 54.840 0.012 0.000 0.760 347 L CB -0.816 41.149 42.059 -0.156 0.000 0.910 347 L HN 0.610 nan 8.230 nan 0.000 0.437 348 Y N -0.099 120.285 120.300 0.139 0.000 2.084 348 Y HA -0.168 4.380 4.550 -0.002 0.000 0.279 348 Y C 2.583 178.446 175.900 -0.061 0.000 1.119 348 Y CA 1.641 59.767 58.100 0.044 0.000 1.101 348 Y CB -1.266 37.135 38.460 -0.099 0.000 0.989 348 Y HN 0.258 nan 8.280 nan 0.000 0.484 349 D N -0.603 119.821 120.400 0.040 0.000 2.312 349 D HA -0.090 4.549 4.640 -0.002 0.000 0.211 349 D C 2.195 178.608 176.300 0.188 0.000 0.964 349 D CA 0.521 54.535 54.000 0.024 0.000 0.877 349 D CB 0.058 40.835 40.800 -0.038 0.000 0.924 349 D HN 0.061 nan 8.370 nan 0.000 0.515 350 R N -0.290 120.327 120.500 0.196 0.000 2.066 350 R HA 0.011 4.350 4.340 -0.002 0.000 0.232 350 R C 2.140 178.653 176.300 0.355 0.000 1.131 350 R CA 1.364 57.597 56.100 0.222 0.000 0.955 350 R CB -0.242 30.133 30.300 0.125 0.000 0.851 350 R HN 0.160 nan 8.270 nan 0.000 0.432 351 A N 0.607 123.664 122.820 0.396 0.000 1.877 351 A HA -0.134 4.185 4.320 -0.002 0.000 0.216 351 A C 2.090 179.796 177.584 0.203 0.000 1.186 351 A CA 1.272 53.479 52.037 0.282 0.000 0.620 351 A CB -0.688 18.417 19.000 0.175 0.000 0.822 351 A HN 0.311 nan 8.150 nan 0.000 0.443 352 L N -0.408 120.918 121.223 0.172 0.000 2.349 352 L HA -0.159 4.180 4.340 -0.002 0.000 0.220 352 L C 2.616 179.550 176.870 0.106 0.000 1.130 352 L CA 0.767 55.690 54.840 0.137 0.000 0.791 352 L CB -0.656 41.453 42.059 0.084 0.000 0.918 352 L HN 0.519 nan 8.230 nan 0.000 0.444 353 G N -0.519 108.288 108.800 0.011 0.000 2.394 353 G HA2 -0.151 3.808 3.960 -0.002 0.000 0.214 353 G HA3 -0.151 3.808 3.960 -0.002 0.000 0.214 353 G C 1.798 176.795 174.900 0.162 0.000 1.176 353 G CA 0.653 45.579 45.100 -0.290 0.000 0.786 353 G HN 0.428 nan 8.290 nan 0.000 0.533 354 A N 0.922 123.867 122.820 0.207 0.000 1.877 354 A HA -0.067 4.252 4.320 -0.002 0.000 0.216 354 A C 2.635 180.398 177.584 0.300 0.000 1.186 354 A CA 2.931 55.154 52.037 0.311 0.000 0.620 354 A CB -1.178 18.000 19.000 0.297 0.000 0.822 354 A HN 0.546 nan 8.150 nan 0.000 0.443 355 T N -4.023 110.658 114.554 0.212 0.000 3.023 355 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 355 T C 1.746 176.546 174.700 0.167 0.000 1.093 355 T CA 1.314 63.508 62.100 0.156 0.000 1.129 355 T CB -0.496 68.433 68.868 0.102 0.000 0.899 355 T HN 0.461 nan 8.240 nan 0.000 0.491 356 Y N 1.416 121.734 120.300 0.030 0.000 2.224 356 Y HA -0.006 4.544 4.550 -0.001 0.000 0.289 356 Y C 1.599 177.421 175.900 -0.131 0.000 1.146 356 Y CA 0.606 58.657 58.100 -0.082 0.000 1.182 356 Y CB -0.623 37.728 38.460 -0.182 0.000 0.983 356 Y HN 0.225 nan 8.280 nan 0.000 0.524 357 F N 0.370 120.326 119.950 0.010 0.000 2.206 357 F HA -0.092 4.434 4.527 -0.002 0.000 0.298 357 F C 2.129 177.999 175.800 0.117 0.000 1.090 357 F CA 1.592 59.570 58.000 -0.036 0.000 1.323 357 F CB -0.872 38.159 39.000 0.052 0.000 1.028 357 F HN 0.099 nan 8.300 nan 0.000 0.492 358 N N -0.049 118.859 118.700 0.346 0.000 2.037 358 N HA -0.223 4.516 4.740 -0.002 0.000 0.196 358 N C 2.193 177.873 175.510 0.283 0.000 1.034 358 N CA 1.217 54.499 53.050 0.386 0.000 0.861 358 N CB -0.737 37.794 38.487 0.073 0.000 1.039 358 N HN 0.351 nan 8.380 nan 0.000 0.427 359 G N 1.278 110.133 108.800 0.092 0.000 2.421 359 G HA2 -0.172 3.787 3.960 -0.002 0.000 0.216 359 G HA3 -0.172 3.787 3.960 -0.002 0.000 0.216 359 G C 1.525 176.433 174.900 0.013 0.000 1.171 359 G CA 0.329 45.450 45.100 0.035 0.000 0.775 359 G HN 0.125 nan 8.290 nan 0.000 0.543 360 L N -0.993 120.165 121.223 -0.107 0.000 2.012 360 L HA -0.118 4.221 4.340 -0.002 0.000 0.210 360 L C 2.525 179.470 176.870 0.125 0.000 1.073 360 L CA 1.591 56.373 54.840 -0.097 0.000 0.748 360 L CB -0.475 41.389 42.059 -0.326 0.000 0.891 360 L HN 0.400 nan 8.230 nan 0.000 0.431 361 Y N 0.834 121.195 120.300 0.101 0.000 2.036 361 Y HA -0.384 4.165 4.550 -0.002 0.000 0.273 361 Y C 2.772 178.759 175.900 0.146 0.000 1.135 361 Y CA 1.991 60.181 58.100 0.151 0.000 1.106 361 Y CB -0.146 38.438 38.460 0.206 0.000 0.976 361 Y HN 0.151 nan 8.280 nan 0.000 0.483 362 E N 0.183 120.442 120.200 0.099 0.000 2.113 362 E HA -0.390 3.959 4.350 -0.002 0.000 0.210 362 E C 2.129 178.706 176.600 -0.039 0.000 1.040 362 E CA 1.750 58.150 56.400 -0.002 0.000 0.847 362 E CB -0.468 29.332 29.700 0.167 0.000 0.755 362 E HN 0.612 nan 8.360 nan 0.000 0.459 363 A N 0.667 123.495 122.820 0.014 0.000 1.972 363 A HA -0.182 4.137 4.320 -0.002 0.000 0.219 363 A C 1.929 179.510 177.584 -0.004 0.000 1.169 363 A CA 1.461 53.501 52.037 0.005 0.000 0.635 363 A CB -0.433 18.575 19.000 0.014 0.000 0.810 363 A HN 0.290 nan 8.150 nan 0.000 0.446 364 N N -0.468 118.234 118.700 0.002 0.000 2.171 364 N HA -0.068 4.671 4.740 -0.002 0.000 0.184 364 N C 1.804 177.301 175.510 -0.023 0.000 1.021 364 N CA 1.379 54.439 53.050 0.016 0.000 0.854 364 N CB -0.310 38.224 38.487 0.077 0.000 0.994 364 N HN 0.380 nan 8.380 nan 0.000 0.426 365 M N 0.921 120.453 119.600 -0.114 0.000 2.106 365 M HA -0.129 4.350 4.480 -0.002 0.000 0.259 365 M C 1.733 177.984 176.300 -0.081 0.000 1.068 365 M CA 1.303 56.514 55.300 -0.149 0.000 1.100 365 M CB -0.613 31.773 32.600 -0.356 0.000 1.351 365 M HN 0.086 nan 8.290 nan 0.000 0.404 366 R N -0.075 120.384 120.500 -0.067 0.000 2.148 366 R HA 0.085 4.424 4.340 -0.002 0.000 0.223 366 R C 2.130 178.419 176.300 -0.018 0.000 1.088 366 R CA 1.249 57.328 56.100 -0.035 0.000 0.985 366 R CB -0.987 29.299 30.300 -0.023 0.000 0.880 366 R HN 0.406 nan 8.270 nan 0.000 0.451 367 A N 0.878 123.691 122.820 -0.012 0.000 2.121 367 A HA 0.076 4.395 4.320 -0.002 0.000 0.218 367 A C 2.160 179.744 177.584 0.000 0.000 1.154 367 A CA 1.457 53.494 52.037 -0.001 0.000 0.679 367 A CB -0.186 18.819 19.000 0.008 0.000 0.795 367 A HN 0.314 nan 8.150 nan 0.000 0.458 368 A N -2.119 120.699 122.820 -0.004 0.000 1.887 368 A HA 0.446 4.764 4.320 -0.002 0.000 0.210 368 A C 1.903 179.483 177.584 -0.007 0.000 1.221 368 A CA 1.666 53.702 52.037 -0.003 0.000 0.635 368 A CB -0.370 18.631 19.000 0.001 0.000 0.881 368 A HN 1.565 nan 8.150 nan 0.000 0.456 369 G N -1.463 107.330 108.800 -0.013 0.000 2.813 369 G HA2 -0.098 3.861 3.960 -0.002 0.000 0.194 369 G HA3 -0.098 3.861 3.960 -0.002 0.000 0.194 369 G C 0.339 175.230 174.900 -0.015 0.000 1.010 369 G CA 0.137 45.230 45.100 -0.012 0.000 0.771 369 G HN 0.460 nan 8.290 nan 0.000 0.485 370 K N 1.375 121.764 120.400 -0.018 0.000 2.187 370 K HA 0.499 4.817 4.320 -0.002 0.000 0.247 370 K C 0.454 177.028 176.600 -0.043 0.000 1.019 370 K CA 0.936 57.210 56.287 -0.022 0.000 0.893 370 K CB 0.413 32.906 32.500 -0.012 0.000 1.025 370 K HN 0.329 nan 8.250 nan 0.000 0.500 371 T N -0.087 114.442 114.554 -0.042 0.000 2.792 371 T HA 0.422 4.771 4.350 -0.002 0.000 0.280 371 T C -2.195 172.456 174.700 -0.082 0.000 0.990 371 T CA -1.891 60.179 62.100 -0.050 0.000 0.960 371 T CB 1.408 70.263 68.868 -0.021 0.000 0.939 371 T HN 0.346 nan 8.240 nan 0.000 0.439 372 P HA 0.584 nan 4.420 nan 0.000 0.277 372 P C -1.072 176.166 177.300 -0.104 0.000 1.276 372 P CA -0.138 62.819 63.100 -0.239 0.000 0.788 372 P CB 0.551 32.128 31.700 -0.206 0.000 1.114 373 D N -2.117 118.154 120.400 -0.215 0.000 2.769 373 D HA 0.539 5.178 4.640 -0.002 0.000 0.219 373 D C -1.501 174.553 176.300 -0.409 0.000 1.245 373 D CA -0.340 53.581 54.000 -0.131 0.000 0.801 373 D CB 0.959 41.722 40.800 -0.062 0.000 1.598 373 D HN 0.146 nan 8.370 nan 0.000 0.485 374 F N 0.165 120.181 119.950 0.110 0.000 2.814 374 F HA 0.496 5.022 4.527 -0.002 0.000 0.353 374 F C 1.812 177.650 175.800 0.063 0.000 1.177 374 F CA -0.999 57.066 58.000 0.108 0.000 1.036 374 F CB 0.983 40.048 39.000 0.108 0.000 1.455 374 F HN 0.425 nan 8.300 nan 0.000 0.520 375 G N 0.525 109.479 108.800 0.257 0.000 2.780 375 G HA2 -0.014 3.945 3.960 -0.002 0.000 0.205 375 G HA3 -0.014 3.945 3.960 -0.002 0.000 0.205 375 G C 0.143 175.099 174.900 0.094 0.000 1.158 375 G CA 0.342 45.521 45.100 0.132 0.000 0.812 375 G HN 0.300 nan 8.290 nan 0.000 0.521 376 I N 0.671 121.309 120.570 0.114 0.000 2.291 376 I HA 0.215 4.384 4.170 -0.002 0.000 0.292 376 I C 0.867 177.015 176.117 0.052 0.000 1.064 376 I CA -0.634 60.717 61.300 0.086 0.000 1.269 376 I CB 1.414 39.484 38.000 0.116 0.000 1.418 376 I HN -0.098 nan 8.210 nan 0.000 0.485 377 K N 4.730 125.150 120.400 0.034 0.000 2.167 377 K HA 0.371 4.690 4.320 -0.002 0.000 0.214 377 K C 0.469 177.080 176.600 0.017 0.000 1.024 377 K CA 0.398 56.697 56.287 0.020 0.000 0.951 377 K CB -0.177 32.331 32.500 0.012 0.000 0.907 377 K HN 0.495 nan 8.250 nan 0.000 0.459 378 A N 2.083 124.911 122.820 0.014 0.000 2.276 378 A HA 0.296 4.615 4.320 -0.002 0.000 0.316 378 A C 0.684 178.275 177.584 0.011 0.000 1.229 378 A CA -0.347 51.696 52.037 0.011 0.000 0.851 378 A CB 0.738 19.741 19.000 0.006 0.000 1.165 378 A HN 0.205 nan 8.150 nan 0.000 0.513 379 K N 0.614 121.021 120.400 0.010 0.000 2.097 379 K HA -0.050 4.269 4.320 -0.002 0.000 0.206 379 K C 0.768 177.370 176.600 0.004 0.000 1.049 379 K CA 1.685 57.977 56.287 0.008 0.000 0.933 379 K CB 0.026 32.530 32.500 0.007 0.000 0.717 379 K HN 0.682 nan 8.250 nan 0.000 0.442 380 T N -0.465 114.091 114.554 0.003 0.000 2.883 380 T HA 0.374 4.723 4.350 -0.002 0.000 0.301 380 T C -0.397 174.303 174.700 0.001 0.000 1.158 380 T CA -0.937 61.164 62.100 0.001 0.000 1.007 380 T CB 1.493 70.361 68.868 0.000 0.000 1.186 380 T HN -0.191 nan 8.240 nan 0.000 0.499 381 V N 0.000 119.914 119.914 -0.000 0.000 2.409 381 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 381 V CA 0.000 62.300 62.300 -0.001 0.000 1.235 381 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 381 V HN 0.000 nan 8.190 nan 0.000 0.556